REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gq1_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPAAALEDHK TRTDNRSEPS LDNLAQQDVA APGAPEGVSA LSDAQYNEAN DATA SEQUENCE KIYFERCAGC HGVLRKGATG KALTPDLTRD LGFDYLQSFI TYGSPAGMPN DATA SEQUENCE WGTSGELSAE QVDLMANYLL LDPAAPPEFG MKEMRESWKV HVAPEDRPTQ DATA SEQUENCE QENDWDLENL FSVTLRDAGQ IALIDGATYE IKSVLDTGYA VHISRLSASG DATA SEQUENCE RYLFVIGRDG KVNMIDLWMK EPTTVAEIKI GSEARSIETS KMEGWEDKYA DATA SEQUENCE IAGAYWPPQY VIMDGETLEP KKIQSTRGMT YDEQEYHPEP RVAAILASHY DATA SEQUENCE RPEFIVNVKE TGKILLVDYT DLDNLKTTEI SAERFLHDGG LDGSHRYFIT DATA SEQUENCE AANARNKLVV IDTKEGKLVA IEDTGGQTPH PGRGANFVHP TFGPVWATSH DATA SEQUENCE MGDDSVALIG TDPEGHPDNA WKILDSFPAL GGGSLFIKTH PNSQYLYVDA DATA SEQUENCE TLNPEAEISG SVAVFDIKAM TGDGSDPEFK TLPIAEWAGI TEGQPRVVQG DATA SEQUENCE EFNKDGTEVW FSVWNGKDQE SALVVVDDKT LELKHVIKDE RLVTPTGKFN DATA SEQUENCE VYNTMTDTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.467 176.300 0.278 0.000 2.045 9 D CA 0.000 54.132 54.000 0.219 0.000 0.868 9 D CB 0.000 40.867 40.800 0.112 0.000 0.688 10 P HA 0.048 nan 4.420 nan 0.000 0.226 10 P C 1.078 178.344 177.300 -0.056 0.000 1.153 10 P CA 0.515 63.638 63.100 0.040 0.000 0.777 10 P CB 0.160 31.797 31.700 -0.106 0.000 0.794 11 A N 0.445 123.229 122.820 -0.060 0.000 2.172 11 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 11 A C 2.288 179.607 177.584 -0.441 0.000 1.154 11 A CA 1.282 53.130 52.037 -0.316 0.000 0.701 11 A CB -1.174 17.765 19.000 -0.103 0.000 0.789 11 A HN 0.220 nan 8.150 nan 0.000 0.465 12 A N 0.003 122.686 122.820 -0.229 0.000 2.024 12 A HA 0.134 4.453 4.320 -0.001 0.000 0.220 12 A C 2.354 179.725 177.584 -0.355 0.000 1.164 12 A CA 1.696 53.641 52.037 -0.153 0.000 0.643 12 A CB -0.763 18.292 19.000 0.092 0.000 0.806 12 A HN 1.060 nan 8.150 nan 0.000 0.451 13 A N -0.172 122.138 122.820 -0.851 0.000 2.024 13 A HA -0.067 4.252 4.320 -0.001 0.000 0.220 13 A C 2.037 179.220 177.584 -0.669 0.000 1.164 13 A CA 1.404 52.736 52.037 -1.175 0.000 0.643 13 A CB -0.567 17.363 19.000 -1.783 0.000 0.806 13 A HN 0.512 nan 8.150 nan 0.000 0.451 14 L N -1.189 119.606 121.223 -0.714 0.000 2.127 14 L HA -0.217 4.122 4.340 -0.001 0.000 0.211 14 L C 2.468 179.203 176.870 -0.226 0.000 1.089 14 L CA 1.580 56.155 54.840 -0.441 0.000 0.757 14 L CB -0.307 41.498 42.059 -0.424 0.000 0.899 14 L HN 0.355 nan 8.230 nan 0.000 0.434 15 E N -0.784 119.299 120.200 -0.195 0.000 2.110 15 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 15 E C 1.813 178.384 176.600 -0.048 0.000 0.950 15 E CA 0.534 56.875 56.400 -0.098 0.000 0.840 15 E CB -0.156 29.499 29.700 -0.075 0.000 0.809 15 E HN 0.232 nan 8.360 nan 0.000 0.465 16 D N 0.264 120.638 120.400 -0.043 0.000 2.123 16 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 16 D C 0.974 177.382 176.300 0.180 0.000 0.992 16 D CA 1.320 55.356 54.000 0.059 0.000 0.833 16 D CB -0.174 40.694 40.800 0.113 0.000 0.954 16 D HN 0.393 nan 8.370 nan 0.000 0.455 17 H N -0.626 118.426 119.070 -0.030 0.000 2.542 17 H HA 0.150 4.706 4.556 -0.001 0.000 0.283 17 H C 0.415 175.712 175.328 -0.051 0.000 1.059 17 H CA -0.487 55.551 56.048 -0.016 0.000 1.162 17 H CB 0.828 30.578 29.762 -0.020 0.000 1.539 17 H HN -0.065 nan 8.280 nan 0.000 0.543 18 K N 1.810 122.235 120.400 0.041 0.000 2.382 18 K HA 0.039 4.358 4.320 -0.001 0.000 0.275 18 K C -0.357 176.232 176.600 -0.019 0.000 1.009 18 K CA -0.077 56.204 56.287 -0.010 0.000 0.970 18 K CB 0.775 33.256 32.500 -0.031 0.000 0.934 18 K HN -0.038 nan 8.250 nan 0.000 0.479 19 T N 4.926 119.459 114.554 -0.035 0.000 2.851 19 T HA 0.207 4.557 4.350 -0.001 0.000 0.298 19 T C -0.087 174.585 174.700 -0.046 0.000 0.977 19 T CA -0.157 61.913 62.100 -0.050 0.000 1.126 19 T CB 0.447 69.279 68.868 -0.060 0.000 0.916 19 T HN 0.539 nan 8.240 nan 0.000 0.529 20 R N 0.916 121.386 120.500 -0.049 0.000 2.930 20 R HA 0.434 4.774 4.340 -0.001 0.000 0.257 20 R C 1.603 177.873 176.300 -0.049 0.000 1.107 20 R CA -0.802 55.272 56.100 -0.044 0.000 0.999 20 R CB 0.622 30.899 30.300 -0.039 0.000 1.209 20 R HN 0.687 nan 8.270 nan 0.000 0.486 21 T N -2.755 111.774 114.554 -0.043 0.000 3.035 21 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 21 T C 0.828 175.497 174.700 -0.050 0.000 1.109 21 T CA 1.340 63.413 62.100 -0.044 0.000 1.119 21 T CB -0.222 68.626 68.868 -0.033 0.000 0.900 21 T HN 0.704 nan 8.240 nan 0.000 0.503 22 D N 1.143 121.515 120.400 -0.048 0.000 2.440 22 D HA 0.042 4.682 4.640 -0.001 0.000 0.216 22 D C 0.796 177.056 176.300 -0.067 0.000 1.150 22 D CA -0.379 53.590 54.000 -0.052 0.000 0.832 22 D CB -0.557 40.225 40.800 -0.030 0.000 0.992 22 D HN 0.560 nan 8.370 nan 0.000 0.502 23 N N 0.274 118.932 118.700 -0.071 0.000 2.241 23 N HA 0.076 4.816 4.740 -0.001 0.000 0.238 23 N C 0.724 176.181 175.510 -0.088 0.000 1.244 23 N CA -0.386 52.615 53.050 -0.082 0.000 0.880 23 N CB -0.074 38.369 38.487 -0.074 0.000 1.179 23 N HN 0.003 nan 8.380 nan 0.000 0.513 24 R N -0.416 120.033 120.500 -0.085 0.000 2.317 24 R HA 0.275 4.615 4.340 -0.001 0.000 0.208 24 R C -0.067 176.186 176.300 -0.078 0.000 0.914 24 R CA 0.191 56.234 56.100 -0.095 0.000 1.060 24 R CB 0.337 30.579 30.300 -0.097 0.000 1.015 24 R HN 0.054 nan 8.270 nan 0.000 0.498 25 S N 1.008 116.672 115.700 -0.059 0.000 2.484 25 S HA 0.178 4.647 4.470 -0.001 0.000 0.242 25 S C -0.436 174.154 174.600 -0.017 0.000 1.158 25 S CA -0.273 57.919 58.200 -0.014 0.000 1.162 25 S CB 0.340 63.511 63.200 -0.048 0.000 0.850 25 S HN 0.108 nan 8.310 nan 0.000 0.477 26 E N 2.291 122.476 120.200 -0.026 0.000 2.227 26 E HA 0.427 4.777 4.350 -0.001 0.000 0.268 26 E C -2.644 173.981 176.600 0.042 0.000 0.990 26 E CA -2.702 53.681 56.400 -0.028 0.000 0.856 26 E CB 0.177 29.828 29.700 -0.082 0.000 1.159 26 E HN 0.034 nan 8.360 nan 0.000 0.401 27 P HA -0.006 nan 4.420 nan 0.000 0.266 27 P C -0.554 176.831 177.300 0.141 0.000 1.195 27 P CA 0.233 63.429 63.100 0.159 0.000 0.768 27 P CB 0.502 32.228 31.700 0.044 0.000 0.838 28 S N 2.787 118.638 115.700 0.253 0.000 2.498 28 S HA 0.350 4.819 4.470 -0.001 0.000 0.324 28 S C -0.102 174.639 174.600 0.234 0.000 1.071 28 S CA -0.731 57.612 58.200 0.238 0.000 1.113 28 S CB -0.387 63.039 63.200 0.376 0.000 0.976 28 S HN 0.259 nan 8.310 nan 0.000 0.462 29 L N 5.182 126.497 121.223 0.154 0.000 2.648 29 L HA 0.283 4.623 4.340 -0.001 0.000 0.238 29 L C 0.789 177.770 176.870 0.184 0.000 1.316 29 L CA -0.467 54.456 54.840 0.137 0.000 1.241 29 L CB -0.325 41.737 42.059 0.006 0.000 1.499 29 L HN 0.653 nan 8.230 nan 0.000 0.411 30 D N -1.112 119.406 120.400 0.196 0.000 2.347 30 D HA -0.159 4.481 4.640 -0.001 0.000 0.213 30 D C 1.423 177.831 176.300 0.180 0.000 0.985 30 D CA 0.510 54.631 54.000 0.201 0.000 0.879 30 D CB 0.142 41.080 40.800 0.230 0.000 0.919 30 D HN 0.344 nan 8.370 nan 0.000 0.526 31 N N -0.011 118.768 118.700 0.132 0.000 2.220 31 N HA -0.074 4.665 4.740 -0.001 0.000 0.182 31 N C 1.606 177.174 175.510 0.096 0.000 1.023 31 N CA 0.451 53.543 53.050 0.069 0.000 0.856 31 N CB -0.258 38.164 38.487 -0.108 0.000 0.997 31 N HN 0.092 nan 8.380 nan 0.000 0.429 32 L N 0.683 121.983 121.223 0.129 0.000 2.131 32 L HA 0.099 4.439 4.340 -0.001 0.000 0.210 32 L C 2.004 179.068 176.870 0.324 0.000 1.092 32 L CA 1.722 56.681 54.840 0.198 0.000 0.759 32 L CB -0.958 41.180 42.059 0.133 0.000 0.903 32 L HN 0.254 nan 8.230 nan 0.000 0.435 33 A N -1.277 121.747 122.820 0.339 0.000 2.070 33 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 33 A C 2.141 179.787 177.584 0.103 0.000 1.159 33 A CA 1.642 53.814 52.037 0.226 0.000 0.656 33 A CB -0.508 18.612 19.000 0.200 0.000 0.800 33 A HN 0.682 nan 8.150 nan 0.000 0.453 34 Q N -0.180 119.696 119.800 0.127 0.000 2.291 34 Q HA -0.078 4.262 4.340 -0.001 0.000 0.205 34 Q C 0.251 176.304 176.000 0.088 0.000 0.970 34 Q CA 0.358 56.225 55.803 0.106 0.000 0.876 34 Q CB -0.061 28.760 28.738 0.138 0.000 0.935 34 Q HN 0.744 nan 8.270 nan 0.000 0.455 35 Q N 1.634 121.491 119.800 0.096 0.000 2.311 35 Q HA 0.015 4.355 4.340 -0.001 0.000 0.272 35 Q C -0.770 175.262 176.000 0.053 0.000 1.012 35 Q CA 0.025 55.882 55.803 0.089 0.000 0.891 35 Q CB 0.536 29.344 28.738 0.118 0.000 1.201 35 Q HN 0.082 nan 8.270 nan 0.000 0.391 36 D N 1.970 122.405 120.400 0.058 0.000 2.304 36 D HA 0.241 4.880 4.640 -0.001 0.000 0.250 36 D C -0.394 175.943 176.300 0.060 0.000 1.107 36 D CA -0.126 53.903 54.000 0.047 0.000 0.885 36 D CB 1.380 42.211 40.800 0.051 0.000 1.192 36 D HN 0.292 nan 8.370 nan 0.000 0.436 37 V N -1.266 118.691 119.914 0.071 0.000 2.769 37 V HA 0.860 4.979 4.120 -0.001 0.000 0.312 37 V C -0.136 176.039 176.094 0.135 0.000 1.061 37 V CA -1.110 61.256 62.300 0.111 0.000 0.931 37 V CB 1.548 33.462 31.823 0.152 0.000 1.010 37 V HN 0.567 nan 8.190 nan 0.000 0.433 38 A N 3.109 125.973 122.820 0.073 0.000 2.302 38 A HA 0.895 5.215 4.320 -0.001 0.000 0.285 38 A C 0.632 178.143 177.584 -0.122 0.000 1.105 38 A CA -0.096 51.949 52.037 0.013 0.000 0.816 38 A CB 0.741 19.733 19.000 -0.014 0.000 1.067 38 A HN 2.230 nan 8.150 nan 0.000 0.489 39 A N 2.568 125.276 122.820 -0.187 0.000 2.425 39 A HA 0.593 4.912 4.320 -0.001 0.000 0.249 39 A C -1.764 175.553 177.584 -0.444 0.000 1.084 39 A CA -1.052 50.673 52.037 -0.521 0.000 0.781 39 A CB -0.509 18.356 19.000 -0.226 0.000 1.019 39 A HN 0.723 nan 8.150 nan 0.000 0.490 40 P HA 0.366 nan 4.420 nan 0.000 0.276 40 P C 0.400 177.570 177.300 -0.217 0.000 1.261 40 P CA -0.079 62.823 63.100 -0.330 0.000 0.800 40 P CB 0.640 32.138 31.700 -0.338 0.000 1.066 41 G N -0.748 107.970 108.800 -0.138 0.000 2.599 41 G HA2 0.498 4.457 3.960 -0.001 0.000 0.264 41 G HA3 0.498 4.457 3.960 -0.001 0.000 0.264 41 G C -0.884 173.964 174.900 -0.086 0.000 1.200 41 G CA -0.413 44.631 45.100 -0.093 0.000 0.896 41 G HN 0.664 nan 8.290 nan 0.000 0.536 42 A N 1.427 124.211 122.820 -0.060 0.000 2.318 42 A HA 0.778 5.097 4.320 -0.001 0.000 0.317 42 A C -1.754 175.809 177.584 -0.036 0.000 1.159 42 A CA -1.220 50.789 52.037 -0.046 0.000 0.799 42 A CB 1.120 20.099 19.000 -0.035 0.000 1.194 42 A HN 0.621 nan 8.150 nan 0.000 0.479 43 P HA 0.145 nan 4.420 nan 0.000 0.274 43 P C -0.161 177.126 177.300 -0.022 0.000 1.260 43 P CA -0.432 62.652 63.100 -0.026 0.000 0.793 43 P CB 0.440 32.126 31.700 -0.024 0.000 1.048 44 E N -0.621 119.568 120.200 -0.019 0.000 2.452 44 E HA 0.244 4.594 4.350 -0.001 0.000 0.261 44 E C 0.939 177.530 176.600 -0.014 0.000 0.987 44 E CA 0.834 57.224 56.400 -0.016 0.000 0.926 44 E CB -0.594 29.098 29.700 -0.014 0.000 0.934 44 E HN 0.766 nan 8.360 nan 0.000 0.452 45 G N 2.485 111.276 108.800 -0.015 0.000 2.157 45 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.248 45 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.248 45 G C -0.231 174.661 174.900 -0.014 0.000 0.979 45 G CA 0.086 45.178 45.100 -0.013 0.000 0.650 45 G HN 0.506 nan 8.290 nan 0.000 0.529 46 V N 0.902 120.805 119.914 -0.018 0.000 2.588 46 V HA 0.691 4.811 4.120 -0.001 0.000 0.304 46 V C 0.364 176.441 176.094 -0.028 0.000 1.042 46 V CA -0.462 61.828 62.300 -0.017 0.000 0.877 46 V CB 1.956 33.773 31.823 -0.009 0.000 0.996 46 V HN 0.310 nan 8.190 nan 0.000 0.425 47 S N 3.032 118.708 115.700 -0.041 0.000 2.537 47 S HA 0.692 5.161 4.470 -0.001 0.000 0.275 47 S C 0.354 174.943 174.600 -0.020 0.000 1.272 47 S CA -0.271 57.901 58.200 -0.046 0.000 1.050 47 S CB 1.471 64.620 63.200 -0.085 0.000 0.961 47 S HN 1.054 nan 8.310 nan 0.000 0.496 48 A N 3.227 126.037 122.820 -0.016 0.000 2.322 48 A HA 0.649 4.968 4.320 -0.001 0.000 0.269 48 A C -0.273 177.327 177.584 0.026 0.000 1.094 48 A CA -0.545 51.491 52.037 -0.002 0.000 0.807 48 A CB 0.172 19.161 19.000 -0.019 0.000 1.047 48 A HN 0.817 nan 8.150 nan 0.000 0.487 49 L N 1.528 122.789 121.223 0.063 0.000 2.334 49 L HA 0.395 4.734 4.340 -0.001 0.000 0.275 49 L C 1.052 177.971 176.870 0.081 0.000 1.036 49 L CA -0.599 54.305 54.840 0.107 0.000 0.807 49 L CB 1.876 44.070 42.059 0.224 0.000 1.231 49 L HN 0.961 nan 8.230 nan 0.000 0.438 50 S N -0.078 115.666 115.700 0.074 0.000 2.596 50 S HA 0.035 4.504 4.470 -0.001 0.000 0.260 50 S C 0.611 175.264 174.600 0.088 0.000 1.336 50 S CA -0.582 57.652 58.200 0.057 0.000 0.993 50 S CB 0.888 64.115 63.200 0.045 0.000 0.923 50 S HN 0.606 nan 8.310 nan 0.000 0.567 51 D N 1.301 121.738 120.400 0.061 0.000 2.123 51 D HA -0.077 4.563 4.640 -0.001 0.000 0.196 51 D C 2.237 178.601 176.300 0.106 0.000 0.992 51 D CA 1.899 55.948 54.000 0.080 0.000 0.833 51 D CB -0.910 39.918 40.800 0.046 0.000 0.954 51 D HN 0.704 nan 8.370 nan 0.000 0.455 52 A N 0.717 123.581 122.820 0.074 0.000 1.902 52 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 52 A C 2.155 179.778 177.584 0.065 0.000 1.181 52 A CA 1.460 53.533 52.037 0.060 0.000 0.623 52 A CB -0.596 18.429 19.000 0.041 0.000 0.818 52 A HN 0.222 nan 8.150 nan 0.000 0.443 53 Q N -2.069 117.780 119.800 0.081 0.000 2.050 53 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 53 Q C 2.053 178.113 176.000 0.099 0.000 0.980 53 Q CA 1.834 57.684 55.803 0.079 0.000 0.840 53 Q CB -0.354 28.438 28.738 0.091 0.000 0.898 53 Q HN 0.813 nan 8.270 nan 0.000 0.424 54 Y N 1.611 121.940 120.300 0.049 0.000 2.181 54 Y HA -0.270 4.280 4.550 -0.001 0.000 0.288 54 Y C 2.109 178.038 175.900 0.048 0.000 1.146 54 Y CA 1.726 59.879 58.100 0.089 0.000 1.164 54 Y CB -0.159 38.346 38.460 0.075 0.000 0.982 54 Y HN 0.119 nan 8.280 nan 0.000 0.515 55 N N 0.548 119.314 118.700 0.111 0.000 2.120 55 N HA -0.220 4.520 4.740 -0.001 0.000 0.188 55 N C 1.885 177.331 175.510 -0.107 0.000 1.024 55 N CA 1.699 54.748 53.050 -0.001 0.000 0.852 55 N CB -0.361 38.155 38.487 0.048 0.000 1.003 55 N HN 0.624 nan 8.380 nan 0.000 0.424 56 E N -0.456 119.698 120.200 -0.076 0.000 2.051 56 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 56 E C 1.762 178.254 176.600 -0.179 0.000 0.991 56 E CA 1.157 57.503 56.400 -0.091 0.000 0.799 56 E CB -0.202 29.473 29.700 -0.042 0.000 0.748 56 E HN 0.423 nan 8.360 nan 0.000 0.449 57 A N 1.004 123.674 122.820 -0.250 0.000 1.902 57 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 57 A C 1.972 179.101 177.584 -0.757 0.000 1.181 57 A CA 1.837 53.615 52.037 -0.432 0.000 0.623 57 A CB -0.899 17.858 19.000 -0.404 0.000 0.818 57 A HN 0.383 nan 8.150 nan 0.000 0.443 58 N N -0.234 117.993 118.700 -0.789 0.000 2.120 58 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 58 N C 1.768 176.933 175.510 -0.576 0.000 1.024 58 N CA 1.982 54.554 53.050 -0.798 0.000 0.852 58 N CB -0.244 37.899 38.487 -0.574 0.000 1.003 58 N HN 0.548 nan 8.380 nan 0.000 0.424 59 K N 0.254 120.436 120.400 -0.362 0.000 2.032 59 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 59 K C 1.931 178.476 176.600 -0.091 0.000 1.048 59 K CA 1.464 57.642 56.287 -0.181 0.000 0.927 59 K CB -0.213 32.227 32.500 -0.099 0.000 0.712 59 K HN 0.241 nan 8.250 nan 0.000 0.441 60 I N 0.175 120.670 120.570 -0.125 0.000 2.163 60 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 60 I C 2.356 178.448 176.117 -0.042 0.000 1.085 60 I CA 1.396 62.653 61.300 -0.072 0.000 1.347 60 I CB -0.446 37.501 38.000 -0.088 0.000 1.044 60 I HN 0.242 nan 8.210 nan 0.000 0.408 61 Y N 1.115 121.291 120.300 -0.207 0.000 2.128 61 Y HA -0.321 4.228 4.550 -0.001 0.000 0.284 61 Y C 2.314 178.339 175.900 0.209 0.000 1.154 61 Y CA 1.761 59.823 58.100 -0.062 0.000 1.149 61 Y CB -0.321 37.988 38.460 -0.252 0.000 0.976 61 Y HN -0.012 nan 8.280 nan 0.000 0.505 62 F N 0.696 120.620 119.950 -0.044 0.000 2.186 62 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 62 F C 2.345 178.110 175.800 -0.059 0.000 1.090 62 F CA 1.507 59.483 58.000 -0.042 0.000 1.307 62 F CB -0.967 38.052 39.000 0.031 0.000 1.019 62 F HN 0.207 nan 8.300 nan 0.000 0.489 63 E N -0.401 119.890 120.200 0.153 0.000 2.107 63 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 63 E C 2.036 178.657 176.600 0.034 0.000 0.982 63 E CA 0.863 57.327 56.400 0.107 0.000 0.809 63 E CB 0.006 29.765 29.700 0.099 0.000 0.756 63 E HN 0.391 nan 8.360 nan 0.000 0.459 64 R N -1.128 119.350 120.500 -0.036 0.000 2.344 64 R HA 0.203 4.542 4.340 -0.001 0.000 0.209 64 R C 1.585 177.804 176.300 -0.135 0.000 0.886 64 R CA 0.220 56.274 56.100 -0.077 0.000 1.040 64 R CB 0.613 30.873 30.300 -0.066 0.000 1.114 64 R HN 0.159 nan 8.270 nan 0.000 0.547 65 C N -0.859 118.288 119.300 -0.255 0.000 3.095 65 C HA 0.371 4.831 4.460 -0.001 0.000 0.472 65 C C 2.469 177.229 174.990 -0.383 0.000 1.348 65 C CA 0.042 58.874 59.018 -0.310 0.000 2.206 65 C CB 0.291 27.728 27.740 -0.505 0.000 3.088 65 C HN 0.465 nan 8.230 nan 0.000 0.599 66 A N 1.571 124.039 122.820 -0.587 0.000 2.070 66 A HA 0.152 4.472 4.320 -0.001 0.000 0.220 66 A C 2.239 179.743 177.584 -0.133 0.000 1.159 66 A CA 1.971 53.808 52.037 -0.333 0.000 0.656 66 A CB -1.056 17.774 19.000 -0.284 0.000 0.800 66 A HN 0.566 nan 8.150 nan 0.000 0.453 67 G N -0.901 107.824 108.800 -0.125 0.000 2.440 67 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 67 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 67 G C 1.493 176.333 174.900 -0.100 0.000 1.154 67 G CA 1.465 46.509 45.100 -0.094 0.000 0.767 67 G HN 0.534 nan 8.290 nan 0.000 0.552 68 C N -0.877 118.340 119.300 -0.137 0.000 2.551 68 C HA 0.269 4.728 4.460 -0.001 0.000 0.277 68 C C 2.097 176.943 174.990 -0.240 0.000 1.349 68 C CA 0.175 59.056 59.018 -0.227 0.000 1.750 68 C CB -0.624 26.900 27.740 -0.360 0.000 2.058 68 C HN 0.498 nan 8.230 nan 0.000 0.518 69 H N -0.017 119.087 119.070 0.056 0.000 2.740 69 H HA 0.304 4.860 4.556 -0.001 0.000 0.265 69 H C 1.242 176.679 175.328 0.182 0.000 0.978 69 H CA 1.165 57.300 56.048 0.145 0.000 1.198 69 H CB 0.414 30.309 29.762 0.221 0.000 1.467 69 H HN 0.499 nan 8.280 nan 0.000 0.511 70 G N 0.795 109.732 108.800 0.229 0.000 2.712 70 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.686 70 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.686 70 G C 0.985 176.031 174.900 0.244 0.000 1.181 70 G CA -0.057 45.159 45.100 0.193 0.000 0.762 70 G HN 0.254 nan 8.290 nan 0.000 0.641 71 V N -0.156 119.795 119.914 0.062 0.000 2.515 71 V HA 0.041 4.160 4.120 -0.001 0.000 0.250 71 V C 2.502 178.665 176.094 0.115 0.000 1.058 71 V CA 2.290 64.573 62.300 -0.029 0.000 1.064 71 V CB -0.636 30.809 31.823 -0.630 0.000 0.675 71 V HN 0.748 nan 8.190 nan 0.000 0.461 72 L N -0.482 120.794 121.223 0.088 0.000 2.591 72 L HA 0.315 4.654 4.340 -0.001 0.000 0.228 72 L C 1.396 178.324 176.870 0.096 0.000 1.133 72 L CA 0.192 55.087 54.840 0.092 0.000 0.880 72 L CB -0.377 41.752 42.059 0.117 0.000 1.033 72 L HN 0.334 nan 8.230 nan 0.000 0.450 73 R N -0.505 120.092 120.500 0.163 0.000 3.651 73 R HA -0.152 4.188 4.340 -0.001 0.000 0.292 73 R C 0.431 176.799 176.300 0.114 0.000 1.161 73 R CA 0.295 56.498 56.100 0.172 0.000 0.787 73 R CB -1.516 28.825 30.300 0.067 0.000 1.249 73 R HN 0.255 nan 8.270 nan 0.000 0.476 74 K N 0.736 121.183 120.400 0.079 0.000 2.374 74 K HA 0.148 4.468 4.320 -0.001 0.000 0.196 74 K C 0.984 177.599 176.600 0.025 0.000 1.023 74 K CA 1.002 57.286 56.287 -0.004 0.000 1.103 74 K CB 0.918 33.338 32.500 -0.134 0.000 0.848 74 K HN 0.563 nan 8.250 nan 0.000 0.528 75 G N 0.300 109.189 108.800 0.148 0.000 2.719 75 G HA2 0.041 4.001 3.960 -0.001 0.000 0.686 75 G HA3 0.041 4.001 3.960 -0.001 0.000 0.686 75 G C -0.206 174.869 174.900 0.291 0.000 1.201 75 G CA -0.373 44.856 45.100 0.215 0.000 0.768 75 G HN 0.330 nan 8.290 nan 0.000 0.629 76 A N 0.246 123.207 122.820 0.235 0.000 2.364 76 A HA 0.881 5.201 4.320 -0.001 0.000 0.193 76 A C 2.221 179.951 177.584 0.244 0.000 1.530 76 A CA 1.269 53.474 52.037 0.281 0.000 1.613 76 A CB -0.591 18.505 19.000 0.159 0.000 1.767 76 A HN 2.326 nan 8.150 nan 0.000 0.657 77 T N -1.402 113.131 114.554 -0.035 0.000 2.985 77 T HA 0.331 4.680 4.350 -0.001 0.000 0.266 77 T C 1.028 175.622 174.700 -0.178 0.000 1.076 77 T CA 1.039 62.952 62.100 -0.311 0.000 1.135 77 T CB -0.587 68.029 68.868 -0.420 0.000 0.890 77 T HN 0.993 nan 8.240 nan 0.000 0.480 78 G N 1.630 110.315 108.800 -0.192 0.000 2.437 78 G HA2 0.533 4.493 3.960 -0.001 0.000 0.319 78 G HA3 0.533 4.493 3.960 -0.001 0.000 0.319 78 G C -0.360 174.576 174.900 0.060 0.000 1.158 78 G CA -1.142 43.830 45.100 -0.214 0.000 0.899 78 G HN 0.677 nan 8.290 nan 0.000 0.502 79 K N -0.110 120.420 120.400 0.216 0.000 2.149 79 K HA 0.573 4.893 4.320 -0.001 0.000 0.245 79 K C 0.402 177.177 176.600 0.291 0.000 1.024 79 K CA -0.184 56.234 56.287 0.218 0.000 0.899 79 K CB 0.571 33.157 32.500 0.144 0.000 1.038 79 K HN 0.467 nan 8.250 nan 0.000 0.496 80 A N 1.379 124.298 122.820 0.165 0.000 2.483 80 A HA 0.222 4.541 4.320 -0.001 0.000 0.238 80 A C 0.208 177.839 177.584 0.077 0.000 1.070 80 A CA -0.319 51.792 52.037 0.124 0.000 0.770 80 A CB -0.291 18.747 19.000 0.063 0.000 1.008 80 A HN 0.703 nan 8.150 nan 0.000 0.497 81 L N 2.414 123.669 121.223 0.053 0.000 3.193 81 L HA 0.158 4.497 4.340 -0.001 0.000 0.305 81 L C 0.550 177.407 176.870 -0.021 0.000 1.299 81 L CA -0.303 54.529 54.840 -0.014 0.000 0.904 81 L CB 0.129 42.151 42.059 -0.062 0.000 1.331 81 L HN 0.889 nan 8.230 nan 0.000 0.588 82 T N -3.618 110.930 114.554 -0.009 0.000 2.860 82 T HA 0.185 4.535 4.350 -0.001 0.000 0.299 82 T C -1.667 173.013 174.700 -0.032 0.000 1.045 82 T CA -1.370 60.717 62.100 -0.022 0.000 1.071 82 T CB 0.880 69.744 68.868 -0.007 0.000 0.985 82 T HN -0.090 nan 8.240 nan 0.000 0.537 83 P HA -0.132 nan 4.420 nan 0.000 0.218 83 P C 1.436 178.721 177.300 -0.024 0.000 1.148 83 P CA 1.153 64.232 63.100 -0.035 0.000 0.822 83 P CB -0.053 31.622 31.700 -0.042 0.000 0.784 84 D N 0.224 120.611 120.400 -0.021 0.000 2.104 84 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 84 D C 1.919 178.205 176.300 -0.023 0.000 0.994 84 D CA 1.259 55.248 54.000 -0.018 0.000 0.830 84 D CB -1.057 39.734 40.800 -0.015 0.000 0.959 84 D HN 0.212 nan 8.370 nan 0.000 0.452 85 L N 0.766 121.973 121.223 -0.026 0.000 2.044 85 L HA -0.087 4.252 4.340 -0.001 0.000 0.205 85 L C 3.015 179.857 176.870 -0.046 0.000 1.075 85 L CA 1.721 56.538 54.840 -0.038 0.000 0.747 85 L CB -0.974 41.064 42.059 -0.035 0.000 0.903 85 L HN 0.211 nan 8.230 nan 0.000 0.435 86 T N -2.593 111.941 114.554 -0.033 0.000 2.904 86 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 86 T C 1.978 176.679 174.700 0.002 0.000 1.059 86 T CA 0.685 62.774 62.100 -0.019 0.000 1.137 86 T CB -0.238 68.625 68.868 -0.009 0.000 0.879 86 T HN 0.233 nan 8.240 nan 0.000 0.467 87 R N 1.075 121.575 120.500 -0.000 0.000 2.148 87 R HA 0.014 4.353 4.340 -0.001 0.000 0.227 87 R C 2.074 178.375 176.300 0.001 0.000 1.103 87 R CA 1.340 57.448 56.100 0.013 0.000 0.983 87 R CB -0.223 30.081 30.300 0.006 0.000 0.874 87 R HN 0.397 nan 8.270 nan 0.000 0.451 88 D N 0.666 121.052 120.400 -0.023 0.000 2.144 88 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 88 D C 1.893 178.153 176.300 -0.066 0.000 0.978 88 D CA 0.961 54.937 54.000 -0.040 0.000 0.833 88 D CB 0.014 40.782 40.800 -0.053 0.000 0.961 88 D HN 0.175 nan 8.370 nan 0.000 0.470 89 L N -0.063 121.106 121.223 -0.091 0.000 2.027 89 L HA 0.081 4.420 4.340 -0.001 0.000 0.206 89 L C 1.263 178.122 176.870 -0.018 0.000 1.074 89 L CA 0.853 55.595 54.840 -0.164 0.000 0.745 89 L CB -0.604 41.335 42.059 -0.200 0.000 0.898 89 L HN 0.138 nan 8.230 nan 0.000 0.433 90 G N -1.697 107.135 108.800 0.054 0.000 2.690 90 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.686 90 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.686 90 G C -0.110 174.902 174.900 0.186 0.000 1.277 90 G CA -0.125 45.048 45.100 0.123 0.000 0.799 90 G HN 0.073 nan 8.290 nan 0.000 0.613 91 F N 0.979 120.974 119.950 0.074 0.000 2.091 91 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 91 F C 2.304 178.160 175.800 0.093 0.000 1.103 91 F CA 2.779 60.825 58.000 0.076 0.000 1.228 91 F CB -0.037 38.995 39.000 0.053 0.000 0.984 91 F HN 0.524 nan 8.300 nan 0.000 0.477 92 D N -0.712 119.779 120.400 0.151 0.000 2.104 92 D HA -0.279 4.361 4.640 -0.001 0.000 0.194 92 D C 2.013 178.309 176.300 -0.007 0.000 0.994 92 D CA 1.950 55.977 54.000 0.046 0.000 0.830 92 D CB -1.025 39.859 40.800 0.141 0.000 0.959 92 D HN 0.490 nan 8.370 nan 0.000 0.452 93 Y N 1.267 121.551 120.300 -0.026 0.000 2.145 93 Y HA -0.177 4.372 4.550 -0.001 0.000 0.286 93 Y C 2.220 178.114 175.900 -0.010 0.000 1.145 93 Y CA 1.385 59.487 58.100 0.003 0.000 1.148 93 Y CB -0.364 38.100 38.460 0.008 0.000 0.981 93 Y HN -0.078 nan 8.280 nan 0.000 0.507 94 L N 0.200 121.438 121.223 0.025 0.000 2.017 94 L HA -0.274 4.066 4.340 -0.001 0.000 0.208 94 L C 2.737 179.498 176.870 -0.182 0.000 1.073 94 L CA 1.961 56.756 54.840 -0.075 0.000 0.745 94 L CB -0.821 41.217 42.059 -0.034 0.000 0.894 94 L HN 0.331 nan 8.230 nan 0.000 0.432 95 Q N -0.061 119.508 119.800 -0.384 0.000 2.061 95 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 95 Q C 2.301 178.176 176.000 -0.208 0.000 0.984 95 Q CA 2.226 57.798 55.803 -0.385 0.000 0.846 95 Q CB 0.046 28.390 28.738 -0.657 0.000 0.902 95 Q HN 0.455 nan 8.270 nan 0.000 0.421 96 S N 0.234 115.822 115.700 -0.187 0.000 2.356 96 S HA -0.139 4.331 4.470 -0.001 0.000 0.223 96 S C 1.456 176.000 174.600 -0.094 0.000 1.032 96 S CA 1.203 59.313 58.200 -0.150 0.000 1.005 96 S CB -0.486 62.652 63.200 -0.103 0.000 0.867 96 S HN 0.445 nan 8.310 nan 0.000 0.449 97 F N 2.008 121.797 119.950 -0.268 0.000 2.102 97 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 97 F C 1.855 177.659 175.800 0.007 0.000 1.105 97 F CA 1.262 59.159 58.000 -0.172 0.000 1.239 97 F CB -0.267 38.458 39.000 -0.458 0.000 0.991 97 F HN 0.098 nan 8.300 nan 0.000 0.474 98 I N -0.796 119.899 120.570 0.209 0.000 2.676 98 I HA -0.232 3.938 4.170 -0.001 0.000 0.259 98 I C 2.009 178.159 176.117 0.054 0.000 1.194 98 I CA 1.117 62.529 61.300 0.186 0.000 1.473 98 I CB -0.708 37.377 38.000 0.142 0.000 1.096 98 I HN 0.093 nan 8.210 nan 0.000 0.443 99 T N 0.058 114.572 114.554 -0.067 0.000 2.833 99 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 99 T C 1.570 176.157 174.700 -0.188 0.000 1.054 99 T CA 1.429 63.429 62.100 -0.166 0.000 1.135 99 T CB -0.346 68.352 68.868 -0.282 0.000 0.869 99 T HN 0.300 nan 8.240 nan 0.000 0.466 100 Y N 1.449 121.686 120.300 -0.105 0.000 2.497 100 Y HA 0.238 4.787 4.550 -0.001 0.000 0.292 100 Y C 1.721 177.584 175.900 -0.061 0.000 1.137 100 Y CA 0.425 58.457 58.100 -0.114 0.000 1.285 100 Y CB -0.625 37.708 38.460 -0.212 0.000 0.991 100 Y HN 0.370 nan 8.280 nan 0.000 0.556 101 G N 0.140 109.006 108.800 0.110 0.000 2.721 101 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.686 101 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.686 101 G C -0.283 174.663 174.900 0.076 0.000 1.236 101 G CA -0.426 44.713 45.100 0.065 0.000 0.786 101 G HN 0.506 nan 8.290 nan 0.000 0.616 102 S N 1.502 117.184 115.700 -0.031 0.000 2.718 102 S HA 0.892 5.362 4.470 -0.001 0.000 0.300 102 S C -2.669 171.831 174.600 -0.167 0.000 1.117 102 S CA -1.570 56.496 58.200 -0.223 0.000 1.002 102 S CB 2.394 65.405 63.200 -0.316 0.000 1.092 102 S HN 0.610 nan 8.310 nan 0.000 0.542 103 P HA 0.260 nan 4.420 nan 0.000 0.264 103 P C -0.489 176.734 177.300 -0.128 0.000 1.193 103 P CA 0.145 63.166 63.100 -0.132 0.000 0.763 103 P CB 0.108 31.731 31.700 -0.128 0.000 0.810 104 A N 3.708 126.460 122.820 -0.112 0.000 2.425 104 A HA 0.498 4.817 4.320 -0.001 0.000 0.242 104 A C 1.118 178.607 177.584 -0.158 0.000 1.077 104 A CA 0.470 52.430 52.037 -0.129 0.000 0.781 104 A CB -0.309 18.618 19.000 -0.121 0.000 1.020 104 A HN 0.592 nan 8.150 nan 0.000 0.494 105 G N 0.397 109.073 108.800 -0.207 0.000 2.509 105 G HA2 0.481 4.440 3.960 -0.001 0.000 0.269 105 G HA3 0.481 4.440 3.960 -0.001 0.000 0.269 105 G C 0.360 175.051 174.900 -0.347 0.000 1.416 105 G CA -0.864 44.061 45.100 -0.291 0.000 1.052 105 G HN 0.608 nan 8.290 nan 0.000 0.542 106 M N 0.920 120.202 119.600 -0.530 0.000 2.232 106 M HA 0.194 4.673 4.480 -0.001 0.000 0.321 106 M C -2.011 174.021 176.300 -0.446 0.000 1.101 106 M CA -1.880 53.181 55.300 -0.398 0.000 1.181 106 M CB 0.092 32.545 32.600 -0.244 0.000 1.432 106 M HN 0.122 nan 8.290 nan 0.000 0.457 107 P HA 0.116 nan 4.420 nan 0.000 0.268 107 P C 0.210 177.243 177.300 -0.444 0.000 1.208 107 P CA 0.245 63.106 63.100 -0.400 0.000 0.777 107 P CB 0.426 31.818 31.700 -0.513 0.000 0.875 108 N N -0.404 118.093 118.700 -0.339 0.000 2.319 108 N HA -0.186 4.554 4.740 -0.001 0.000 0.215 108 N C 0.821 176.396 175.510 0.108 0.000 1.091 108 N CA 2.463 55.413 53.050 -0.167 0.000 2.762 108 N CB -1.551 36.731 38.487 -0.342 0.000 0.823 108 N HN 0.766 nan 8.380 nan 0.000 0.453 109 W N 1.007 122.347 121.300 0.066 0.000 2.835 109 W HA 0.551 5.210 4.660 -0.001 0.000 0.278 109 W C 0.606 177.178 176.519 0.089 0.000 1.075 109 W CA 0.487 57.899 57.345 0.111 0.000 1.439 109 W CB -0.526 29.053 29.460 0.198 0.000 0.927 109 W HN 0.097 nan 8.180 nan 0.000 0.604 110 G N 2.133 110.553 108.800 -0.633 0.000 2.634 110 G HA2 0.271 4.231 3.960 -0.001 0.000 0.255 110 G HA3 0.271 4.231 3.960 -0.001 0.000 0.255 110 G C -0.182 174.565 174.900 -0.254 0.000 1.205 110 G CA -0.008 44.692 45.100 -0.665 0.000 0.884 110 G HN -0.036 nan 8.290 nan 0.000 0.549 111 T N -1.556 112.883 114.554 -0.191 0.000 2.856 111 T HA 0.197 4.546 4.350 -0.001 0.000 0.306 111 T C 1.913 176.543 174.700 -0.116 0.000 1.062 111 T CA 0.514 62.552 62.100 -0.103 0.000 1.083 111 T CB 0.528 69.351 68.868 -0.076 0.000 0.984 111 T HN 0.769 nan 8.240 nan 0.000 0.542 112 S N 2.010 117.662 115.700 -0.080 0.000 2.470 112 S HA 0.232 4.701 4.470 -0.001 0.000 0.225 112 S C 1.772 176.329 174.600 -0.071 0.000 1.006 112 S CA 0.647 58.801 58.200 -0.076 0.000 0.934 112 S CB -0.397 62.771 63.200 -0.054 0.000 0.778 112 S HN 1.728 nan 8.310 nan 0.000 0.517 113 G N 0.817 109.577 108.800 -0.067 0.000 2.143 113 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.248 113 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.248 113 G C -0.334 174.542 174.900 -0.041 0.000 0.991 113 G CA 0.232 45.293 45.100 -0.065 0.000 0.689 113 G HN 0.624 nan 8.290 nan 0.000 0.522 114 E N -0.514 119.666 120.200 -0.033 0.000 2.179 114 E HA 0.724 5.073 4.350 -0.001 0.000 0.275 114 E C 0.040 176.629 176.600 -0.019 0.000 0.945 114 E CA -0.668 55.718 56.400 -0.024 0.000 0.792 114 E CB 1.728 31.413 29.700 -0.025 0.000 1.125 114 E HN 0.273 nan 8.360 nan 0.000 0.397 115 L N 1.508 122.722 121.223 -0.016 0.000 2.370 115 L HA 0.379 4.719 4.340 -0.001 0.000 0.266 115 L C 0.246 177.106 176.870 -0.016 0.000 1.002 115 L CA -0.919 53.913 54.840 -0.013 0.000 0.818 115 L CB 2.088 44.144 42.059 -0.005 0.000 1.325 115 L HN 0.588 nan 8.230 nan 0.000 0.418 116 S N 0.753 116.446 115.700 -0.012 0.000 2.608 116 S HA 0.345 4.815 4.470 -0.001 0.000 0.261 116 S C 1.126 175.720 174.600 -0.009 0.000 1.314 116 S CA 0.003 58.196 58.200 -0.011 0.000 0.992 116 S CB 1.501 64.698 63.200 -0.005 0.000 0.935 116 S HN 0.731 nan 8.310 nan 0.000 0.564 117 A N 0.582 123.397 122.820 -0.009 0.000 1.908 117 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 117 A C 2.163 179.757 177.584 0.016 0.000 1.181 117 A CA 1.747 53.782 52.037 -0.003 0.000 0.627 117 A CB -1.199 17.799 19.000 -0.002 0.000 0.818 117 A HN 1.005 nan 8.150 nan 0.000 0.445 118 E N -0.198 120.013 120.200 0.018 0.000 2.077 118 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 118 E C 2.123 178.741 176.600 0.031 0.000 0.989 118 E CA 1.620 58.037 56.400 0.029 0.000 0.800 118 E CB -0.208 29.505 29.700 0.021 0.000 0.746 118 E HN 0.789 nan 8.360 nan 0.000 0.452 119 Q N -0.016 119.793 119.800 0.016 0.000 2.119 119 Q HA -0.113 4.226 4.340 -0.001 0.000 0.201 119 Q C 2.372 178.383 176.000 0.019 0.000 0.972 119 Q CA 1.408 57.216 55.803 0.009 0.000 0.847 119 Q CB 0.095 28.831 28.738 -0.003 0.000 0.903 119 Q HN 0.188 nan 8.270 nan 0.000 0.433 120 V N 1.554 121.477 119.914 0.016 0.000 2.287 120 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 120 V C 1.517 177.631 176.094 0.035 0.000 1.053 120 V CA 2.084 64.391 62.300 0.012 0.000 1.027 120 V CB -0.475 31.338 31.823 -0.017 0.000 0.646 120 V HN 0.336 nan 8.190 nan 0.000 0.447 121 D N -0.105 120.341 120.400 0.076 0.000 2.144 121 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 121 D C 2.155 178.575 176.300 0.199 0.000 0.984 121 D CA 1.039 55.150 54.000 0.185 0.000 0.834 121 D CB -0.285 40.649 40.800 0.223 0.000 0.955 121 D HN 0.327 nan 8.370 nan 0.000 0.465 122 L N -0.211 121.083 121.223 0.119 0.000 2.042 122 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 122 L C 2.343 179.280 176.870 0.111 0.000 1.076 122 L CA 0.835 55.735 54.840 0.100 0.000 0.749 122 L CB -0.282 41.797 42.059 0.034 0.000 0.893 122 L HN 0.072 nan 8.230 nan 0.000 0.432 123 M N -0.299 119.348 119.600 0.079 0.000 2.132 123 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 123 M C 2.286 178.681 176.300 0.159 0.000 1.065 123 M CA 1.985 57.342 55.300 0.095 0.000 1.122 123 M CB -0.515 32.129 32.600 0.074 0.000 1.365 123 M HN 0.197 nan 8.290 nan 0.000 0.411 124 A N 0.117 123.009 122.820 0.120 0.000 1.877 124 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 124 A C 2.036 179.770 177.584 0.250 0.000 1.186 124 A CA 1.994 54.086 52.037 0.091 0.000 0.620 124 A CB -0.963 17.919 19.000 -0.197 0.000 0.822 124 A HN 0.616 nan 8.150 nan 0.000 0.443 125 N N -1.463 117.445 118.700 0.346 0.000 2.142 125 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 125 N C 1.634 177.281 175.510 0.229 0.000 1.023 125 N CA 1.697 54.925 53.050 0.296 0.000 0.852 125 N CB -0.566 38.066 38.487 0.242 0.000 0.998 125 N HN 0.687 nan 8.380 nan 0.000 0.424 126 Y N 1.819 122.165 120.300 0.078 0.000 2.207 126 Y HA -0.069 4.480 4.550 -0.001 0.000 0.287 126 Y C 2.157 178.055 175.900 -0.004 0.000 1.156 126 Y CA 1.256 59.364 58.100 0.014 0.000 1.182 126 Y CB -0.327 38.053 38.460 -0.134 0.000 0.979 126 Y HN -0.024 nan 8.280 nan 0.000 0.521 127 L N -0.258 121.032 121.223 0.111 0.000 2.275 127 L HA -0.179 4.161 4.340 -0.001 0.000 0.215 127 L C 1.903 178.753 176.870 -0.034 0.000 1.119 127 L CA 0.746 55.579 54.840 -0.010 0.000 0.790 127 L CB -0.331 41.762 42.059 0.058 0.000 0.919 127 L HN 0.326 nan 8.230 nan 0.000 0.443 128 L N -0.737 120.501 121.223 0.024 0.000 2.509 128 L HA 0.073 4.412 4.340 -0.001 0.000 0.222 128 L C 0.716 177.578 176.870 -0.014 0.000 1.123 128 L CA 0.017 54.873 54.840 0.027 0.000 0.856 128 L CB 0.088 42.201 42.059 0.089 0.000 0.985 128 L HN 0.163 nan 8.230 nan 0.000 0.456 129 L N -0.840 120.354 121.223 -0.049 0.000 2.387 129 L HA 0.258 4.597 4.340 -0.001 0.000 0.266 129 L C -0.151 176.649 176.870 -0.117 0.000 1.059 129 L CA -0.667 54.134 54.840 -0.065 0.000 0.801 129 L CB 0.882 42.935 42.059 -0.009 0.000 1.223 129 L HN -0.059 nan 8.230 nan 0.000 0.456 130 D N 2.621 122.959 120.400 -0.103 0.000 2.316 130 D HA 0.229 4.868 4.640 -0.001 0.000 0.245 130 D C -2.160 174.082 176.300 -0.098 0.000 1.171 130 D CA -0.878 53.066 54.000 -0.094 0.000 0.856 130 D CB 1.170 41.928 40.800 -0.069 0.000 1.090 130 D HN 0.253 nan 8.370 nan 0.000 0.476 131 P HA 0.251 nan 4.420 nan 0.000 0.278 131 P C -0.847 176.460 177.300 0.012 0.000 1.238 131 P CA -0.531 62.548 63.100 -0.035 0.000 0.794 131 P CB 1.254 32.915 31.700 -0.065 0.000 0.955 132 A N 2.126 124.977 122.820 0.053 0.000 2.286 132 A HA 0.635 4.954 4.320 -0.001 0.000 0.286 132 A C 0.180 177.820 177.584 0.093 0.000 1.097 132 A CA -0.516 51.560 52.037 0.064 0.000 0.821 132 A CB 0.188 19.226 19.000 0.063 0.000 1.076 132 A HN 0.638 nan 8.150 nan 0.000 0.490 133 A N 1.753 124.637 122.820 0.107 0.000 2.327 133 A HA 0.649 4.968 4.320 -0.001 0.000 0.283 133 A C -2.274 175.380 177.584 0.117 0.000 1.127 133 A CA -1.338 50.769 52.037 0.116 0.000 0.810 133 A CB -0.579 18.572 19.000 0.251 0.000 1.066 133 A HN 0.639 nan 8.150 nan 0.000 0.492 134 P HA 0.289 nan 4.420 nan 0.000 0.271 134 P C -2.538 174.967 177.300 0.342 0.000 1.233 134 P CA -0.877 62.242 63.100 0.032 0.000 0.789 134 P CB -0.409 31.055 31.700 -0.393 0.000 0.951 135 P HA 0.058 nan 4.420 nan 0.000 0.269 135 P C 0.059 177.659 177.300 0.501 0.000 1.209 135 P CA 0.300 63.617 63.100 0.361 0.000 0.776 135 P CB 0.358 32.225 31.700 0.278 0.000 0.876 136 E N 1.020 121.412 120.200 0.321 0.000 2.397 136 E HA 0.263 4.612 4.350 -0.001 0.000 0.254 136 E C -0.766 175.979 176.600 0.241 0.000 1.231 136 E CA 0.120 56.644 56.400 0.207 0.000 0.954 136 E CB 0.311 30.066 29.700 0.091 0.000 1.024 136 E HN 0.351 nan 8.360 nan 0.000 0.481 137 F N 0.067 120.013 119.950 -0.006 0.000 3.090 137 F HA 0.371 4.897 4.527 -0.001 0.000 0.381 137 F C 0.101 175.875 175.800 -0.043 0.000 1.231 137 F CA -0.299 57.700 58.000 -0.002 0.000 1.177 137 F CB 0.715 39.721 39.000 0.010 0.000 1.598 137 F HN 0.406 nan 8.300 nan 0.000 0.589 138 G N 2.530 111.235 108.800 -0.158 0.000 2.702 138 G HA2 0.294 4.254 3.960 -0.001 0.000 0.254 138 G HA3 0.294 4.254 3.960 -0.001 0.000 0.254 138 G C 0.652 175.461 174.900 -0.151 0.000 1.380 138 G CA -0.533 44.501 45.100 -0.110 0.000 1.042 138 G HN 0.538 nan 8.290 nan 0.000 0.557 139 M N -0.168 119.367 119.600 -0.109 0.000 2.108 139 M HA 0.001 4.481 4.480 -0.001 0.000 0.261 139 M C 2.322 178.558 176.300 -0.107 0.000 1.066 139 M CA 1.912 57.154 55.300 -0.098 0.000 1.107 139 M CB -0.418 32.134 32.600 -0.080 0.000 1.356 139 M HN 0.605 nan 8.290 nan 0.000 0.406 140 K N -0.505 119.824 120.400 -0.118 0.000 2.032 140 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 140 K C 1.650 178.157 176.600 -0.155 0.000 1.048 140 K CA 2.033 58.258 56.287 -0.104 0.000 0.927 140 K CB -0.097 32.348 32.500 -0.092 0.000 0.712 140 K HN 0.320 nan 8.250 nan 0.000 0.441 141 E N 0.485 120.492 120.200 -0.321 0.000 2.072 141 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 141 E C 1.998 178.383 176.600 -0.357 0.000 0.985 141 E CA 1.543 57.616 56.400 -0.545 0.000 0.801 141 E CB -0.101 28.823 29.700 -1.292 0.000 0.750 141 E HN 0.343 nan 8.360 nan 0.000 0.452 142 M N -0.056 119.417 119.600 -0.212 0.000 2.086 142 M HA -0.130 4.350 4.480 -0.001 0.000 0.261 142 M C 2.217 178.579 176.300 0.103 0.000 1.067 142 M CA 1.515 56.870 55.300 0.092 0.000 1.116 142 M CB -0.239 32.403 32.600 0.069 0.000 1.348 142 M HN -0.011 nan 8.290 nan 0.000 0.407 143 R N 0.218 120.751 120.500 0.056 0.000 2.120 143 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 143 R C 1.949 178.365 176.300 0.193 0.000 1.123 143 R CA 1.294 57.499 56.100 0.175 0.000 0.975 143 R CB -0.327 30.047 30.300 0.123 0.000 0.866 143 R HN 0.515 nan 8.270 nan 0.000 0.446 144 E N 0.191 120.446 120.200 0.092 0.000 2.153 144 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 144 E C 1.900 178.569 176.600 0.114 0.000 0.988 144 E CA 1.616 58.062 56.400 0.077 0.000 0.811 144 E CB 0.037 29.752 29.700 0.024 0.000 0.746 144 E HN 0.320 nan 8.360 nan 0.000 0.466 145 S N -0.211 115.588 115.700 0.165 0.000 2.528 145 S HA -0.077 4.393 4.470 -0.001 0.000 0.219 145 S C 0.303 175.038 174.600 0.225 0.000 0.985 145 S CA -0.506 57.810 58.200 0.193 0.000 0.914 145 S CB -0.174 63.179 63.200 0.255 0.000 0.776 145 S HN 0.312 nan 8.310 nan 0.000 0.526 146 W N 3.673 124.985 121.300 0.020 0.000 2.356 146 W HA 0.501 5.160 4.660 -0.001 0.000 0.311 146 W C -0.679 175.805 176.519 -0.058 0.000 1.328 146 W CA -1.258 56.080 57.345 -0.012 0.000 1.251 146 W CB 0.087 29.541 29.460 -0.009 0.000 1.280 146 W HN 0.017 nan 8.180 nan 0.000 0.524 147 K N 5.158 125.418 120.400 -0.234 0.000 2.471 147 K HA 0.454 4.773 4.320 -0.001 0.000 0.252 147 K C -1.403 174.796 176.600 -0.667 0.000 0.938 147 K CA -1.027 54.950 56.287 -0.516 0.000 0.796 147 K CB 2.313 34.555 32.500 -0.430 0.000 1.161 147 K HN 0.090 nan 8.250 nan 0.000 0.425 148 V N 4.810 124.308 119.914 -0.693 0.000 2.318 148 V HA 0.095 4.215 4.120 -0.001 0.000 0.271 148 V C 0.791 176.666 176.094 -0.364 0.000 1.030 148 V CA -0.529 61.498 62.300 -0.455 0.000 0.844 148 V CB 0.517 32.118 31.823 -0.370 0.000 1.015 148 V HN 0.828 nan 8.190 nan 0.000 0.460 149 H N 3.174 122.192 119.070 -0.087 0.000 2.403 149 H HA 0.122 4.678 4.556 -0.001 0.000 0.298 149 H C 0.362 175.661 175.328 -0.048 0.000 1.059 149 H CA 1.092 57.104 56.048 -0.059 0.000 1.363 149 H CB 0.657 30.398 29.762 -0.034 0.000 1.410 149 H HN 0.395 nan 8.280 nan 0.000 0.528 150 V N 1.441 121.395 119.914 0.067 0.000 2.380 150 V HA 0.451 4.571 4.120 -0.001 0.000 0.286 150 V C 0.158 176.255 176.094 0.005 0.000 1.015 150 V CA -1.029 61.292 62.300 0.035 0.000 0.834 150 V CB 1.194 33.047 31.823 0.049 0.000 1.009 150 V HN 0.335 nan 8.190 nan 0.000 0.428 151 A N 6.578 129.391 122.820 -0.013 0.000 2.483 151 A HA 0.449 4.769 4.320 -0.001 0.000 0.238 151 A C -1.162 176.428 177.584 0.009 0.000 1.070 151 A CA -0.632 51.395 52.037 -0.016 0.000 0.770 151 A CB 0.016 19.001 19.000 -0.024 0.000 1.008 151 A HN 0.667 nan 8.150 nan 0.000 0.497 152 P HA -0.242 nan 4.420 nan 0.000 0.216 152 P C 1.243 178.566 177.300 0.040 0.000 1.157 152 P CA 1.836 64.955 63.100 0.032 0.000 0.880 152 P CB 0.054 31.766 31.700 0.021 0.000 0.791 153 E N -0.736 119.480 120.200 0.027 0.000 2.338 153 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 153 E C 0.558 177.174 176.600 0.027 0.000 1.007 153 E CA 1.190 57.605 56.400 0.026 0.000 0.849 153 E CB -0.930 28.779 29.700 0.016 0.000 0.774 153 E HN 0.320 nan 8.360 nan 0.000 0.506 154 D N 0.660 121.076 120.400 0.027 0.000 2.369 154 D HA 0.114 4.754 4.640 -0.001 0.000 0.211 154 D C 0.364 176.687 176.300 0.038 0.000 1.077 154 D CA -0.033 53.982 54.000 0.026 0.000 0.842 154 D CB 0.364 41.174 40.800 0.016 0.000 0.947 154 D HN 0.128 nan 8.370 nan 0.000 0.509 155 R N 1.110 121.642 120.500 0.054 0.000 2.543 155 R HA 0.407 4.746 4.340 -0.001 0.000 0.268 155 R C -2.223 174.131 176.300 0.090 0.000 1.067 155 R CA -1.433 54.711 56.100 0.074 0.000 1.142 155 R CB -0.100 30.259 30.300 0.098 0.000 1.110 155 R HN -0.124 nan 8.270 nan 0.000 0.549 156 P HA -0.021 nan 4.420 nan 0.000 0.268 156 P C 0.270 177.701 177.300 0.218 0.000 1.208 156 P CA 0.161 63.343 63.100 0.135 0.000 0.777 156 P CB 0.533 32.324 31.700 0.152 0.000 0.875 157 T N -2.644 112.005 114.554 0.158 0.000 3.069 157 T HA 0.158 4.508 4.350 -0.001 0.000 0.252 157 T C 0.352 175.137 174.700 0.141 0.000 1.053 157 T CA -0.119 62.095 62.100 0.191 0.000 0.964 157 T CB -0.230 68.692 68.868 0.091 0.000 1.005 157 T HN 0.642 nan 8.240 nan 0.000 0.532 158 Q N -0.202 119.552 119.800 -0.077 0.000 2.575 158 Q HA 0.339 4.679 4.340 -0.001 0.000 0.290 158 Q C -1.406 174.112 176.000 -0.804 0.000 0.963 158 Q CA -1.155 54.255 55.803 -0.654 0.000 0.783 158 Q CB 1.035 29.531 28.738 -0.404 0.000 1.467 158 Q HN 0.151 nan 8.270 nan 0.000 0.402 159 Q N 0.564 119.571 119.800 -1.321 0.000 2.255 159 Q HA -0.024 4.316 4.340 -0.001 0.000 0.280 159 Q C -0.292 175.462 176.000 -0.410 0.000 1.068 159 Q CA 0.707 55.959 55.803 -0.919 0.000 0.911 159 Q CB 0.537 28.764 28.738 -0.851 0.000 1.157 159 Q HN 0.704 nan 8.270 nan 0.000 0.380 160 E N 2.697 122.747 120.200 -0.250 0.000 2.501 160 E HA 0.036 4.386 4.350 -0.001 0.000 0.201 160 E C -0.629 175.865 176.600 -0.177 0.000 1.016 160 E CA -0.105 56.191 56.400 -0.174 0.000 0.920 160 E CB 0.386 30.020 29.700 -0.110 0.000 1.023 160 E HN 0.640 nan 8.360 nan 0.000 0.474 161 N N -0.006 118.546 118.700 -0.247 0.000 2.471 161 N HA 0.068 4.807 4.740 -0.001 0.000 0.288 161 N C -0.085 175.344 175.510 -0.134 0.000 1.220 161 N CA -0.704 52.180 53.050 -0.277 0.000 0.893 161 N CB 0.741 38.797 38.487 -0.718 0.000 1.256 161 N HN -0.229 nan 8.380 nan 0.000 0.534 162 D N -1.965 118.457 120.400 0.038 0.000 2.388 162 D HA 0.077 4.717 4.640 -0.001 0.000 0.221 162 D C -0.797 175.664 176.300 0.269 0.000 1.133 162 D CA -0.522 53.549 54.000 0.118 0.000 0.831 162 D CB -0.329 40.537 40.800 0.110 0.000 0.962 162 D HN 0.368 nan 8.370 nan 0.000 0.502 163 W N 1.269 122.568 121.300 -0.001 0.000 2.150 163 W HA 0.277 4.937 4.660 -0.001 0.000 0.341 163 W C 0.804 177.332 176.519 0.016 0.000 1.276 163 W CA -1.022 56.332 57.345 0.016 0.000 1.238 163 W CB 0.022 29.505 29.460 0.037 0.000 1.128 163 W HN -0.098 nan 8.180 nan 0.000 0.581 164 D N 2.600 123.142 120.400 0.236 0.000 2.483 164 D HA 0.100 4.739 4.640 -0.001 0.000 0.220 164 D C 1.138 177.549 176.300 0.186 0.000 1.173 164 D CA 0.104 54.194 54.000 0.150 0.000 0.964 164 D CB 0.150 40.998 40.800 0.080 0.000 1.046 164 D HN 0.307 nan 8.370 nan 0.000 0.517 165 L N 2.113 123.466 121.223 0.217 0.000 2.083 165 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 165 L C 2.098 179.073 176.870 0.176 0.000 1.083 165 L CA 0.974 55.954 54.840 0.234 0.000 0.752 165 L CB -0.182 42.019 42.059 0.236 0.000 0.899 165 L HN 0.374 nan 8.230 nan 0.000 0.433 166 E N -0.156 120.140 120.200 0.159 0.000 2.265 166 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 166 E C 1.242 177.905 176.600 0.104 0.000 0.996 166 E CA 0.781 57.283 56.400 0.171 0.000 0.832 166 E CB -0.074 29.743 29.700 0.196 0.000 0.756 166 E HN 0.336 nan 8.360 nan 0.000 0.491 167 N N 0.325 119.071 118.700 0.076 0.000 2.280 167 N HA 0.022 4.761 4.740 -0.001 0.000 0.192 167 N C -0.335 175.226 175.510 0.084 0.000 1.109 167 N CA -0.122 52.962 53.050 0.057 0.000 0.855 167 N CB 0.273 38.805 38.487 0.075 0.000 0.974 167 N HN -0.003 nan 8.380 nan 0.000 0.482 168 L N 0.654 121.927 121.223 0.083 0.000 2.439 168 L HA 0.342 4.681 4.340 -0.001 0.000 0.269 168 L C -0.861 176.025 176.870 0.026 0.000 1.179 168 L CA 0.188 55.103 54.840 0.126 0.000 0.828 168 L CB 0.169 42.331 42.059 0.171 0.000 1.106 168 L HN -0.096 nan 8.230 nan 0.000 0.467 169 F N 2.488 122.370 119.950 -0.113 0.000 2.458 169 F HA 0.409 4.936 4.527 -0.001 0.000 0.336 169 F C 0.338 176.118 175.800 -0.034 0.000 1.114 169 F CA -0.468 57.422 58.000 -0.183 0.000 0.987 169 F CB 1.879 40.574 39.000 -0.508 0.000 1.130 169 F HN 0.387 nan 8.300 nan 0.000 0.458 170 S N 3.158 118.957 115.700 0.165 0.000 2.448 170 S HA 0.670 5.139 4.470 -0.001 0.000 0.320 170 S C -1.073 173.638 174.600 0.184 0.000 1.071 170 S CA -0.467 57.842 58.200 0.181 0.000 1.113 170 S CB 0.183 63.495 63.200 0.186 0.000 0.972 170 S HN 0.363 nan 8.310 nan 0.000 0.465 171 V N 5.429 125.432 119.914 0.148 0.000 2.384 171 V HA 0.368 4.487 4.120 -0.001 0.000 0.287 171 V C 0.474 176.615 176.094 0.077 0.000 1.020 171 V CA -0.776 61.584 62.300 0.099 0.000 0.850 171 V CB 1.669 33.562 31.823 0.117 0.000 0.987 171 V HN 0.848 nan 8.190 nan 0.000 0.436 172 T N 6.919 121.499 114.554 0.043 0.000 2.817 172 T HA 0.305 4.654 4.350 -0.001 0.000 0.295 172 T C 0.187 174.883 174.700 -0.007 0.000 0.958 172 T CA 0.203 62.312 62.100 0.014 0.000 1.157 172 T CB -0.059 68.788 68.868 -0.036 0.000 0.898 172 T HN 0.395 nan 8.240 nan 0.000 0.536 173 L N 4.805 126.036 121.223 0.014 0.000 2.417 173 L HA 0.363 4.703 4.340 -0.001 0.000 0.258 173 L C 1.877 178.752 176.870 0.009 0.000 1.088 173 L CA -0.622 54.231 54.840 0.021 0.000 0.975 173 L CB 0.171 42.254 42.059 0.039 0.000 1.341 173 L HN 0.675 nan 8.230 nan 0.000 0.431 174 R N 1.202 121.690 120.500 -0.020 0.000 2.196 174 R HA -0.239 4.100 4.340 -0.001 0.000 0.234 174 R C 1.101 177.383 176.300 -0.030 0.000 1.113 174 R CA 2.727 58.797 56.100 -0.050 0.000 0.899 174 R CB 0.116 30.358 30.300 -0.097 0.000 0.863 174 R HN 0.568 nan 8.270 nan 0.000 0.430 175 D N -0.400 120.008 120.400 0.013 0.000 2.218 175 D HA -0.092 4.548 4.640 -0.001 0.000 0.204 175 D C 1.461 177.756 176.300 -0.008 0.000 0.976 175 D CA 1.388 55.393 54.000 0.008 0.000 0.853 175 D CB -0.164 40.679 40.800 0.072 0.000 0.939 175 D HN 0.470 nan 8.370 nan 0.000 0.481 176 A N -0.184 122.639 122.820 0.005 0.000 2.206 176 A HA 0.373 4.693 4.320 -0.001 0.000 0.211 176 A C 1.830 179.405 177.584 -0.015 0.000 1.158 176 A CA 1.018 53.052 52.037 -0.005 0.000 0.761 176 A CB -0.419 18.589 19.000 0.014 0.000 0.801 176 A HN 0.250 nan 8.150 nan 0.000 0.473 177 G N -1.140 107.656 108.800 -0.008 0.000 2.176 177 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.252 177 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.252 177 G C -0.041 174.876 174.900 0.028 0.000 1.024 177 G CA 0.602 45.709 45.100 0.012 0.000 0.755 177 G HN 0.659 nan 8.290 nan 0.000 0.507 178 Q N -0.901 118.916 119.800 0.028 0.000 2.378 178 Q HA 0.815 5.154 4.340 -0.001 0.000 0.276 178 Q C 0.483 176.512 176.000 0.048 0.000 1.083 178 Q CA -0.881 54.945 55.803 0.039 0.000 0.856 178 Q CB 2.057 30.817 28.738 0.037 0.000 1.383 178 Q HN 0.724 nan 8.270 nan 0.000 0.458 179 I N -2.449 118.158 120.570 0.061 0.000 2.689 179 I HA 0.908 5.078 4.170 -0.001 0.000 0.299 179 I C -1.178 174.990 176.117 0.084 0.000 1.059 179 I CA -1.266 60.079 61.300 0.076 0.000 1.055 179 I CB 2.125 40.179 38.000 0.091 0.000 1.243 179 I HN 0.541 nan 8.210 nan 0.000 0.425 180 A N 6.504 129.379 122.820 0.093 0.000 2.303 180 A HA 0.756 5.075 4.320 -0.001 0.000 0.320 180 A C -0.665 176.990 177.584 0.118 0.000 1.192 180 A CA -0.637 51.458 52.037 0.097 0.000 0.821 180 A CB 0.916 19.971 19.000 0.092 0.000 1.188 180 A HN 0.763 nan 8.150 nan 0.000 0.492 181 L N 4.043 125.332 121.223 0.111 0.000 2.255 181 L HA 0.447 4.787 4.340 -0.001 0.000 0.289 181 L C -0.691 176.200 176.870 0.035 0.000 1.046 181 L CA 0.046 54.954 54.840 0.113 0.000 0.816 181 L CB 0.457 42.621 42.059 0.175 0.000 1.197 181 L HN 0.558 nan 8.230 nan 0.000 0.427 182 I N 2.249 122.880 120.570 0.102 0.000 2.433 182 I HA 0.227 4.396 4.170 -0.001 0.000 0.292 182 I C 0.012 176.207 176.117 0.130 0.000 1.001 182 I CA -0.670 60.704 61.300 0.123 0.000 1.119 182 I CB 2.237 40.408 38.000 0.285 0.000 1.289 182 I HN 0.522 nan 8.210 nan 0.000 0.438 183 D N 4.616 125.025 120.400 0.015 0.000 2.417 183 D HA 0.022 4.662 4.640 -0.001 0.000 0.250 183 D C 1.122 177.494 176.300 0.121 0.000 1.166 183 D CA 0.266 54.258 54.000 -0.014 0.000 0.881 183 D CB 1.893 42.598 40.800 -0.157 0.000 1.164 183 D HN 0.823 nan 8.370 nan 0.000 0.467 184 G N 2.766 111.681 108.800 0.191 0.000 2.534 184 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.217 184 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.217 184 G C 1.072 176.012 174.900 0.066 0.000 1.128 184 G CA 0.819 46.114 45.100 0.325 0.000 0.784 184 G HN 0.560 nan 8.290 nan 0.000 0.542 185 A N 0.153 122.862 122.820 -0.184 0.000 2.013 185 A HA 0.225 4.544 4.320 -0.001 0.000 0.204 185 A C 2.398 179.509 177.584 -0.787 0.000 1.262 185 A CA 1.740 53.548 52.037 -0.382 0.000 0.800 185 A CB -0.232 18.660 19.000 -0.179 0.000 0.909 185 A HN 0.362 nan 8.150 nan 0.000 0.472 186 T N -5.603 108.589 114.554 -0.603 0.000 3.037 186 T HA 0.120 4.470 4.350 -0.001 0.000 0.251 186 T C 0.598 174.953 174.700 -0.576 0.000 1.079 186 T CA 0.910 62.684 62.100 -0.544 0.000 1.067 186 T CB -0.510 68.201 68.868 -0.261 0.000 0.948 186 T HN 0.714 nan 8.240 nan 0.000 0.496 187 Y N 0.171 120.383 120.300 -0.146 0.000 4.668 187 Y HA -0.190 4.359 4.550 -0.001 0.000 0.234 187 Y C 0.322 176.166 175.900 -0.093 0.000 1.056 187 Y CA 0.046 58.041 58.100 -0.174 0.000 2.025 187 Y CB -2.779 35.401 38.460 -0.467 0.000 1.613 187 Y HN 0.562 nan 8.280 nan 0.000 0.653 188 E N 1.337 121.519 120.200 -0.031 0.000 2.338 188 E HA 0.367 4.716 4.350 -0.001 0.000 0.272 188 E C 0.049 176.630 176.600 -0.033 0.000 1.029 188 E CA -0.429 55.949 56.400 -0.036 0.000 0.872 188 E CB 0.448 30.091 29.700 -0.096 0.000 1.015 188 E HN 0.342 nan 8.360 nan 0.000 0.417 189 I N 6.358 126.923 120.570 -0.008 0.000 2.389 189 I HA -0.047 4.122 4.170 -0.001 0.000 0.295 189 I C 1.311 177.390 176.117 -0.064 0.000 1.117 189 I CA -0.173 61.123 61.300 -0.007 0.000 1.317 189 I CB 0.409 38.424 38.000 0.025 0.000 1.431 189 I HN 0.454 nan 8.210 nan 0.000 0.521 190 K N 2.988 123.292 120.400 -0.159 0.000 2.103 190 K HA 0.061 4.381 4.320 -0.001 0.000 0.204 190 K C 0.694 177.261 176.600 -0.055 0.000 1.052 190 K CA 0.637 56.756 56.287 -0.279 0.000 0.945 190 K CB 0.094 32.077 32.500 -0.862 0.000 0.722 190 K HN 0.561 nan 8.250 nan 0.000 0.443 191 S N -0.555 115.157 115.700 0.020 0.000 2.543 191 S HA 0.376 4.845 4.470 -0.001 0.000 0.274 191 S C -1.755 172.902 174.600 0.094 0.000 1.149 191 S CA -0.793 57.475 58.200 0.113 0.000 0.866 191 S CB 1.588 64.936 63.200 0.246 0.000 1.111 191 S HN -0.167 nan 8.310 nan 0.000 0.457 192 V N 4.697 124.662 119.914 0.084 0.000 2.378 192 V HA 0.540 4.659 4.120 -0.001 0.000 0.288 192 V C -0.566 175.571 176.094 0.072 0.000 1.016 192 V CA -0.515 61.829 62.300 0.073 0.000 0.840 192 V CB 1.162 33.019 31.823 0.057 0.000 0.994 192 V HN 0.775 nan 8.190 nan 0.000 0.431 193 L N 3.862 125.129 121.223 0.073 0.000 2.325 193 L HA 0.608 4.948 4.340 -0.001 0.000 0.278 193 L C -0.598 176.302 176.870 0.049 0.000 1.023 193 L CA -0.597 54.280 54.840 0.062 0.000 0.811 193 L CB 2.023 44.124 42.059 0.071 0.000 1.249 193 L HN 0.553 nan 8.230 nan 0.000 0.431 194 D N -0.141 120.282 120.400 0.037 0.000 2.177 194 D HA 0.326 4.965 4.640 -0.001 0.000 0.247 194 D C 0.654 176.977 176.300 0.038 0.000 1.063 194 D CA -0.067 53.953 54.000 0.033 0.000 0.867 194 D CB 1.829 42.642 40.800 0.022 0.000 1.168 194 D HN 0.648 nan 8.370 nan 0.000 0.445 195 T N -0.928 113.656 114.554 0.049 0.000 3.004 195 T HA 0.474 4.823 4.350 -0.001 0.000 0.266 195 T C 1.204 175.961 174.700 0.094 0.000 0.986 195 T CA 0.471 62.612 62.100 0.068 0.000 0.902 195 T CB 0.470 69.383 68.868 0.075 0.000 1.118 195 T HN 0.558 nan 8.240 nan 0.000 0.522 196 G N 1.242 110.086 108.800 0.072 0.000 3.662 196 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.251 196 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.251 196 G C -0.659 174.253 174.900 0.020 0.000 1.815 196 G CA -0.336 44.809 45.100 0.076 0.000 1.373 196 G HN 0.468 nan 8.290 nan 0.000 0.571 197 Y N 2.036 122.344 120.300 0.012 0.000 2.403 197 Y HA 0.669 5.218 4.550 -0.001 0.000 0.323 197 Y C 1.177 177.069 175.900 -0.012 0.000 1.226 197 Y CA -0.008 58.091 58.100 -0.001 0.000 1.235 197 Y CB 1.222 39.679 38.460 -0.005 0.000 1.248 197 Y HN 0.963 nan 8.280 nan 0.000 0.489 198 A N 1.787 124.679 122.820 0.119 0.000 2.592 198 A HA 0.158 4.477 4.320 -0.001 0.000 0.250 198 A C -0.214 177.406 177.584 0.060 0.000 1.017 198 A CA -0.131 51.927 52.037 0.036 0.000 0.794 198 A CB -0.838 18.133 19.000 -0.050 0.000 0.917 198 A HN 0.527 nan 8.150 nan 0.000 0.515 199 V N 3.555 123.496 119.914 0.045 0.000 2.614 199 V HA 0.103 4.222 4.120 -0.001 0.000 0.291 199 V C 1.302 177.431 176.094 0.057 0.000 1.049 199 V CA 0.425 62.758 62.300 0.055 0.000 1.038 199 V CB 1.024 32.876 31.823 0.049 0.000 0.980 199 V HN 1.113 nan 8.190 nan 0.000 0.481 200 H N 3.649 122.708 119.070 -0.018 0.000 2.406 200 H HA 0.407 4.962 4.556 -0.001 0.000 0.304 200 H C 0.094 175.444 175.328 0.037 0.000 1.042 200 H CA 0.894 56.938 56.048 -0.007 0.000 1.360 200 H CB 0.603 30.345 29.762 -0.034 0.000 1.448 200 H HN 0.380 nan 8.280 nan 0.000 0.553 201 I N 0.139 120.725 120.570 0.026 0.000 2.769 201 I HA 0.259 4.429 4.170 -0.001 0.000 0.298 201 I C -0.575 175.429 176.117 -0.188 0.000 1.128 201 I CA -0.596 60.623 61.300 -0.135 0.000 1.031 201 I CB 2.154 40.067 38.000 -0.145 0.000 1.235 201 I HN -0.014 nan 8.210 nan 0.000 0.423 202 S N 5.519 120.963 115.700 -0.427 0.000 2.454 202 S HA 0.700 5.169 4.470 -0.001 0.000 0.306 202 S C -0.356 174.000 174.600 -0.406 0.000 1.100 202 S CA -0.775 57.280 58.200 -0.241 0.000 1.087 202 S CB 1.795 65.001 63.200 0.010 0.000 1.019 202 S HN 0.358 nan 8.310 nan 0.000 0.480 203 R N 1.756 122.172 120.500 -0.140 0.000 2.795 203 R HA 0.539 4.878 4.340 -0.001 0.000 0.275 203 R C -1.445 174.907 176.300 0.087 0.000 0.981 203 R CA -0.832 55.212 56.100 -0.094 0.000 0.917 203 R CB 1.249 31.472 30.300 -0.129 0.000 1.202 203 R HN 0.410 nan 8.270 nan 0.000 0.469 204 L N 1.393 122.662 121.223 0.077 0.000 2.334 204 L HA 0.380 4.720 4.340 -0.001 0.000 0.276 204 L C 0.902 177.864 176.870 0.154 0.000 1.014 204 L CA -0.369 54.557 54.840 0.143 0.000 0.815 204 L CB 1.802 43.908 42.059 0.078 0.000 1.268 204 L HN 0.806 nan 8.230 nan 0.000 0.428 205 S N 1.334 117.186 115.700 0.254 0.000 2.589 205 S HA 0.219 4.688 4.470 -0.001 0.000 0.265 205 S C 1.264 175.912 174.600 0.079 0.000 1.342 205 S CA 0.130 58.447 58.200 0.194 0.000 1.005 205 S CB 0.953 64.347 63.200 0.323 0.000 0.909 205 S HN 0.712 nan 8.310 nan 0.000 0.555 206 A N 1.458 124.303 122.820 0.042 0.000 2.070 206 A HA -0.018 4.302 4.320 -0.001 0.000 0.220 206 A C 2.346 179.941 177.584 0.018 0.000 1.159 206 A CA 1.612 53.656 52.037 0.012 0.000 0.656 206 A CB -1.343 17.656 19.000 -0.002 0.000 0.800 206 A HN 1.316 nan 8.150 nan 0.000 0.453 207 S N -2.276 113.436 115.700 0.020 0.000 2.527 207 S HA 0.354 4.824 4.470 -0.001 0.000 0.222 207 S C 1.520 176.131 174.600 0.018 0.000 0.985 207 S CA 1.099 59.306 58.200 0.012 0.000 0.921 207 S CB -0.234 62.945 63.200 -0.036 0.000 0.772 207 S HN 1.864 nan 8.310 nan 0.000 0.529 208 G N 1.802 110.608 108.800 0.011 0.000 2.176 208 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.253 208 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.253 208 G C 0.824 175.696 174.900 -0.047 0.000 0.979 208 G CA 0.443 45.560 45.100 0.029 0.000 0.641 208 G HN 0.590 nan 8.290 nan 0.000 0.530 209 R N -0.962 119.390 120.500 -0.246 0.000 2.100 209 R HA 0.214 4.553 4.340 -0.001 0.000 0.220 209 R C 0.187 176.131 176.300 -0.593 0.000 1.091 209 R CA 0.654 56.363 56.100 -0.651 0.000 0.986 209 R CB 0.036 29.516 30.300 -1.367 0.000 0.888 209 R HN 0.346 nan 8.270 nan 0.000 0.444 210 Y N 0.669 120.862 120.300 -0.179 0.000 2.331 210 Y HA 0.307 4.856 4.550 -0.001 0.000 0.338 210 Y C -0.539 175.281 175.900 -0.134 0.000 0.992 210 Y CA -1.271 56.700 58.100 -0.216 0.000 1.121 210 Y CB 1.632 39.938 38.460 -0.255 0.000 1.184 210 Y HN -0.020 nan 8.280 nan 0.000 0.469 211 L N 5.079 126.277 121.223 -0.041 0.000 2.265 211 L HA 0.575 4.915 4.340 -0.001 0.000 0.289 211 L C -1.682 175.095 176.870 -0.155 0.000 1.033 211 L CA -0.463 54.375 54.840 -0.004 0.000 0.814 211 L CB -0.265 41.812 42.059 0.029 0.000 1.203 211 L HN 0.348 nan 8.230 nan 0.000 0.423 212 F N 5.143 125.101 119.950 0.014 0.000 2.436 212 F HA 0.652 5.179 4.527 -0.001 0.000 0.340 212 F C 0.150 175.930 175.800 -0.034 0.000 1.113 212 F CA -0.596 57.395 58.000 -0.015 0.000 1.022 212 F CB 1.888 40.860 39.000 -0.047 0.000 1.128 212 F HN 0.393 nan 8.300 nan 0.000 0.466 213 V N 2.121 122.111 119.914 0.126 0.000 2.735 213 V HA 0.722 4.842 4.120 -0.001 0.000 0.310 213 V C -1.121 175.010 176.094 0.062 0.000 1.061 213 V CA -0.977 61.365 62.300 0.069 0.000 0.913 213 V CB 1.956 33.812 31.823 0.056 0.000 1.005 213 V HN 0.695 nan 8.190 nan 0.000 0.428 214 I N 3.168 123.756 120.570 0.029 0.000 2.436 214 I HA 0.852 5.021 4.170 -0.001 0.000 0.289 214 I C 0.630 176.758 176.117 0.018 0.000 1.010 214 I CA 0.051 61.356 61.300 0.008 0.000 1.098 214 I CB 1.401 39.380 38.000 -0.034 0.000 1.266 214 I HN 1.030 nan 8.210 nan 0.000 0.434 215 G N 5.704 114.509 108.800 0.009 0.000 2.448 215 G HA2 0.276 4.236 3.960 -0.001 0.000 0.285 215 G HA3 0.276 4.236 3.960 -0.001 0.000 0.285 215 G C 0.449 175.324 174.900 -0.040 0.000 1.176 215 G CA -0.564 44.548 45.100 0.019 0.000 0.852 215 G HN 0.764 nan 8.290 nan 0.000 0.530 216 R N 0.037 120.519 120.500 -0.030 0.000 2.152 216 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 216 R C 1.509 177.723 176.300 -0.143 0.000 1.117 216 R CA 1.428 57.465 56.100 -0.105 0.000 0.981 216 R CB 0.114 30.370 30.300 -0.074 0.000 0.870 216 R HN 0.710 nan 8.270 nan 0.000 0.451 217 D N -0.842 119.447 120.400 -0.184 0.000 2.336 217 D HA 0.011 4.650 4.640 -0.001 0.000 0.229 217 D C 1.075 177.221 176.300 -0.256 0.000 1.061 217 D CA 0.840 54.656 54.000 -0.308 0.000 0.875 217 D CB 0.185 40.574 40.800 -0.686 0.000 0.904 217 D HN 0.283 nan 8.370 nan 0.000 0.525 218 G N 0.279 108.961 108.800 -0.197 0.000 2.157 218 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.239 218 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.239 218 G C 0.193 175.005 174.900 -0.148 0.000 0.982 218 G CA 0.151 45.132 45.100 -0.199 0.000 0.650 218 G HN 0.568 nan 8.290 nan 0.000 0.527 219 K N 0.953 121.293 120.400 -0.099 0.000 2.258 219 K HA 0.609 4.928 4.320 -0.001 0.000 0.284 219 K C 0.128 176.733 176.600 0.009 0.000 1.051 219 K CA -0.396 55.876 56.287 -0.025 0.000 0.923 219 K CB 1.224 33.732 32.500 0.013 0.000 1.046 219 K HN 0.186 nan 8.250 nan 0.000 0.474 220 V N 5.427 125.363 119.914 0.035 0.000 2.435 220 V HA 0.422 4.541 4.120 -0.001 0.000 0.290 220 V C -0.297 175.851 176.094 0.090 0.000 1.030 220 V CA -0.907 61.431 62.300 0.064 0.000 0.881 220 V CB 1.578 33.444 31.823 0.071 0.000 0.983 220 V HN 0.820 nan 8.190 nan 0.000 0.445 221 N N 4.198 122.947 118.700 0.082 0.000 2.269 221 N HA 0.555 5.295 4.740 -0.001 0.000 0.304 221 N C -1.109 174.386 175.510 -0.025 0.000 1.072 221 N CA -0.537 52.547 53.050 0.057 0.000 0.802 221 N CB 2.578 41.098 38.487 0.054 0.000 1.348 221 N HN 0.644 nan 8.380 nan 0.000 0.484 222 M N 3.427 122.959 119.600 -0.113 0.000 2.243 222 M HA 0.496 4.976 4.480 -0.001 0.000 0.324 222 M C -1.654 174.519 176.300 -0.212 0.000 1.031 222 M CA -0.534 54.527 55.300 -0.399 0.000 0.949 222 M CB 1.014 33.318 32.600 -0.492 0.000 1.615 222 M HN 0.448 nan 8.290 nan 0.000 0.430 223 I N 3.652 124.111 120.570 -0.184 0.000 2.404 223 I HA 0.274 4.444 4.170 -0.001 0.000 0.293 223 I C -0.619 175.512 176.117 0.023 0.000 0.992 223 I CA -0.595 60.680 61.300 -0.043 0.000 1.149 223 I CB 1.794 39.786 38.000 -0.014 0.000 1.315 223 I HN 0.582 nan 8.210 nan 0.000 0.446 224 D N 6.501 126.930 120.400 0.048 0.000 2.380 224 D HA 0.226 4.865 4.640 -0.001 0.000 0.230 224 D C 0.720 176.971 176.300 -0.082 0.000 1.154 224 D CA -0.067 53.932 54.000 -0.001 0.000 0.859 224 D CB 1.050 41.892 40.800 0.069 0.000 1.045 224 D HN 0.432 nan 8.370 nan 0.000 0.495 225 L N 2.767 123.906 121.223 -0.139 0.000 2.551 225 L HA -0.001 4.338 4.340 -0.001 0.000 0.228 225 L C 1.151 178.046 176.870 0.041 0.000 1.153 225 L CA 0.139 54.945 54.840 -0.057 0.000 0.851 225 L CB -0.028 42.042 42.059 0.018 0.000 0.959 225 L HN 0.487 nan 8.230 nan 0.000 0.451 226 W N -0.313 120.844 121.300 -0.239 0.000 3.139 226 W HA 0.161 4.821 4.660 -0.001 0.000 0.260 226 W C 1.035 177.421 176.519 -0.222 0.000 1.312 226 W CA -0.846 56.365 57.345 -0.223 0.000 1.606 226 W CB -0.462 28.882 29.460 -0.193 0.000 1.118 226 W HN 0.032 nan 8.180 nan 0.000 0.675 227 M N 0.616 120.207 119.600 -0.014 0.000 2.245 227 M HA -0.016 4.463 4.480 -0.001 0.000 0.330 227 M C 1.984 178.173 176.300 -0.186 0.000 1.098 227 M CA 0.405 55.662 55.300 -0.071 0.000 1.172 227 M CB 0.774 33.337 32.600 -0.061 0.000 1.467 227 M HN -0.185 nan 8.290 nan 0.000 0.454 228 K N 1.417 121.733 120.400 -0.140 0.000 2.063 228 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 228 K C -0.246 176.240 176.600 -0.191 0.000 1.048 228 K CA 1.487 57.677 56.287 -0.162 0.000 0.928 228 K CB 0.277 32.730 32.500 -0.079 0.000 0.713 228 K HN 0.622 nan 8.250 nan 0.000 0.442 229 E N 1.303 121.427 120.200 -0.127 0.000 2.437 229 E HA 0.229 4.579 4.350 -0.001 0.000 0.238 229 E C -2.567 173.986 176.600 -0.078 0.000 0.969 229 E CA -2.238 54.120 56.400 -0.071 0.000 0.759 229 E CB 1.771 31.474 29.700 0.005 0.000 1.283 229 E HN 0.111 nan 8.360 nan 0.000 0.416 230 P HA -0.053 nan 4.420 nan 0.000 0.262 230 P C -0.364 176.940 177.300 0.006 0.000 1.182 230 P CA 0.449 63.500 63.100 -0.082 0.000 0.761 230 P CB 0.906 32.540 31.700 -0.109 0.000 0.795 231 T N 1.309 115.865 114.554 0.003 0.000 2.731 231 T HA 0.342 4.691 4.350 -0.001 0.000 0.300 231 T C -0.854 173.850 174.700 0.007 0.000 1.283 231 T CA -0.489 61.616 62.100 0.008 0.000 1.005 231 T CB 0.612 69.475 68.868 -0.009 0.000 1.420 231 T HN 0.120 nan 8.240 nan 0.000 0.503 232 T N 2.085 116.639 114.554 -0.001 0.000 2.853 232 T HA 0.267 4.617 4.350 -0.001 0.000 0.298 232 T C 1.551 176.295 174.700 0.073 0.000 0.978 232 T CA 0.270 62.386 62.100 0.027 0.000 1.152 232 T CB 0.606 69.495 68.868 0.035 0.000 0.914 232 T HN 0.640 nan 8.240 nan 0.000 0.539 233 V N 0.336 120.300 119.914 0.083 0.000 3.661 233 V HA 0.744 4.864 4.120 -0.001 0.000 0.271 233 V C 0.514 176.670 176.094 0.103 0.000 1.315 233 V CA 0.268 62.630 62.300 0.103 0.000 1.072 233 V CB -0.646 31.209 31.823 0.053 0.000 0.830 233 V HN 0.964 nan 8.190 nan 0.000 0.443 234 A N 0.847 123.731 122.820 0.106 0.000 2.605 234 A HA 0.773 5.092 4.320 -0.001 0.000 0.294 234 A C -0.970 176.679 177.584 0.109 0.000 1.062 234 A CA -0.196 51.867 52.037 0.044 0.000 0.682 234 A CB 1.480 20.511 19.000 0.052 0.000 1.278 234 A HN 0.659 nan 8.150 nan 0.000 0.410 235 E N 0.693 120.958 120.200 0.109 0.000 2.413 235 E HA 0.857 5.207 4.350 -0.001 0.000 0.277 235 E C -1.367 175.367 176.600 0.223 0.000 0.958 235 E CA -0.759 55.736 56.400 0.159 0.000 0.779 235 E CB 2.216 32.025 29.700 0.182 0.000 1.278 235 E HN 1.005 nan 8.360 nan 0.000 0.456 236 I N 0.105 120.786 120.570 0.185 0.000 2.882 236 I HA 0.346 4.516 4.170 -0.001 0.000 0.298 236 I C -2.036 174.154 176.117 0.122 0.000 1.462 236 I CA -0.742 60.675 61.300 0.194 0.000 1.000 236 I CB 2.248 40.346 38.000 0.163 0.000 1.340 236 I HN 0.660 nan 8.210 nan 0.000 0.462 237 K N 5.357 125.843 120.400 0.144 0.000 2.206 237 K HA 0.530 4.849 4.320 -0.001 0.000 0.264 237 K C -0.161 176.475 176.600 0.060 0.000 0.967 237 K CA -0.494 55.823 56.287 0.049 0.000 0.844 237 K CB 1.306 33.845 32.500 0.064 0.000 1.099 237 K HN 0.583 nan 8.250 nan 0.000 0.441 238 I N -0.173 120.323 120.570 -0.123 0.000 4.240 238 I HA 0.482 4.652 4.170 -0.001 0.000 0.331 238 I C 0.237 176.224 176.117 -0.217 0.000 1.381 238 I CA -0.271 60.992 61.300 -0.061 0.000 1.136 238 I CB 1.142 39.109 38.000 -0.055 0.000 1.137 238 I HN 0.666 nan 8.210 nan 0.000 0.411 239 G N -0.122 108.306 108.800 -0.620 0.000 2.325 239 G HA2 0.325 4.284 3.960 -0.001 0.000 0.295 239 G HA3 0.325 4.284 3.960 -0.001 0.000 0.295 239 G C -0.370 174.176 174.900 -0.591 0.000 1.274 239 G CA 0.125 44.872 45.100 -0.589 0.000 0.857 239 G HN -0.159 nan 8.290 nan 0.000 0.499 240 S N -0.287 115.278 115.700 -0.225 0.000 2.497 240 S HA 0.326 4.796 4.470 -0.001 0.000 0.221 240 S C 0.069 174.637 174.600 -0.054 0.000 1.037 240 S CA 0.438 58.580 58.200 -0.098 0.000 0.920 240 S CB 0.300 63.582 63.200 0.137 0.000 0.800 240 S HN 0.448 nan 8.310 nan 0.000 0.505 241 E N 0.603 120.801 120.200 -0.003 0.000 2.274 241 E HA 0.703 5.052 4.350 -0.001 0.000 0.269 241 E C -1.133 175.397 176.600 -0.117 0.000 0.891 241 E CA -0.291 56.101 56.400 -0.013 0.000 0.784 241 E CB 2.095 31.886 29.700 0.151 0.000 1.225 241 E HN 0.213 nan 8.360 nan 0.000 0.412 242 A N 2.502 125.165 122.820 -0.262 0.000 2.594 242 A HA 0.716 5.036 4.320 -0.001 0.000 0.295 242 A C -0.158 177.155 177.584 -0.451 0.000 1.071 242 A CA -0.593 51.238 52.037 -0.343 0.000 0.685 242 A CB 1.400 20.273 19.000 -0.213 0.000 1.285 242 A HN 0.410 nan 8.150 nan 0.000 0.405 243 R N 0.070 120.273 120.500 -0.494 0.000 2.539 243 R HA 0.217 4.557 4.340 -0.001 0.000 0.342 243 R C -0.072 176.124 176.300 -0.175 0.000 0.941 243 R CA 0.872 56.726 56.100 -0.410 0.000 1.146 243 R CB 0.402 30.337 30.300 -0.607 0.000 1.541 243 R HN 0.924 nan 8.270 nan 0.000 0.525 244 S N -0.176 115.423 115.700 -0.168 0.000 2.549 244 S HA 0.776 5.246 4.470 -0.001 0.000 0.280 244 S C -0.481 174.025 174.600 -0.157 0.000 1.109 244 S CA -0.743 57.379 58.200 -0.130 0.000 0.905 244 S CB 2.513 65.638 63.200 -0.126 0.000 1.081 244 S HN 0.145 nan 8.310 nan 0.000 0.477 245 I N 0.603 121.069 120.570 -0.174 0.000 2.918 245 I HA 0.793 4.963 4.170 -0.001 0.000 0.301 245 I C -1.914 174.045 176.117 -0.263 0.000 1.312 245 I CA -0.232 60.935 61.300 -0.222 0.000 1.007 245 I CB 2.211 40.116 38.000 -0.157 0.000 1.281 245 I HN 0.907 nan 8.210 nan 0.000 0.440 246 E N 2.678 122.660 120.200 -0.363 0.000 2.423 246 E HA 0.593 4.942 4.350 -0.001 0.000 0.280 246 E C -1.534 174.836 176.600 -0.382 0.000 1.030 246 E CA -0.394 55.816 56.400 -0.317 0.000 0.812 246 E CB 2.014 31.563 29.700 -0.251 0.000 1.313 246 E HN 0.632 nan 8.360 nan 0.000 0.456 247 T N -1.051 113.383 114.554 -0.200 0.000 2.932 247 T HA 0.679 5.029 4.350 -0.001 0.000 0.289 247 T C -0.271 174.506 174.700 0.128 0.000 1.039 247 T CA -0.582 61.432 62.100 -0.143 0.000 1.024 247 T CB 1.113 69.861 68.868 -0.200 0.000 1.090 247 T HN 0.518 nan 8.240 nan 0.000 0.496 248 S N 0.938 116.680 115.700 0.070 0.000 2.510 248 S HA 0.310 4.779 4.470 -0.001 0.000 0.279 248 S C 0.220 174.776 174.600 -0.073 0.000 1.284 248 S CA -0.781 57.339 58.200 -0.133 0.000 1.059 248 S CB 0.399 63.359 63.200 -0.401 0.000 0.901 248 S HN 0.820 nan 8.310 nan 0.000 0.491 249 K N 0.922 121.245 120.400 -0.129 0.000 2.469 249 K HA 0.213 4.533 4.320 -0.001 0.000 0.204 249 K C -0.217 176.240 176.600 -0.238 0.000 1.047 249 K CA -0.354 55.790 56.287 -0.238 0.000 1.072 249 K CB 0.431 32.637 32.500 -0.489 0.000 0.863 249 K HN 0.611 nan 8.250 nan 0.000 0.530 250 M N 2.360 121.928 119.600 -0.052 0.000 2.211 250 M HA 0.073 4.552 4.480 -0.001 0.000 0.356 250 M C 0.015 176.406 176.300 0.151 0.000 1.216 250 M CA -0.100 55.215 55.300 0.024 0.000 1.134 250 M CB 0.663 33.274 32.600 0.019 0.000 1.564 250 M HN 0.028 nan 8.290 nan 0.000 0.463 251 E N 3.159 123.414 120.200 0.092 0.000 2.465 251 E HA 0.266 4.615 4.350 -0.001 0.000 0.260 251 E C 0.791 177.461 176.600 0.117 0.000 0.980 251 E CA 1.249 57.696 56.400 0.080 0.000 0.927 251 E CB 0.049 29.770 29.700 0.035 0.000 0.934 251 E HN 0.987 nan 8.360 nan 0.000 0.459 252 G N 3.944 112.755 108.800 0.018 0.000 2.234 252 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 252 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 252 G C 0.099 174.783 174.900 -0.359 0.000 0.997 252 G CA 0.195 45.199 45.100 -0.159 0.000 0.623 252 G HN 0.658 nan 8.290 nan 0.000 0.514 253 W N 1.874 123.169 121.300 -0.007 0.000 2.926 253 W HA 0.635 5.295 4.660 -0.001 0.000 0.419 253 W C 0.322 176.798 176.519 -0.072 0.000 0.993 253 W CA -0.533 56.805 57.345 -0.011 0.000 2.025 253 W CB 0.524 30.056 29.460 0.120 0.000 1.152 253 W HN 0.128 nan 8.180 nan 0.000 0.659 254 E N 1.227 121.462 120.200 0.059 0.000 2.480 254 E HA -0.036 4.314 4.350 -0.001 0.000 0.258 254 E C 0.659 177.259 176.600 0.001 0.000 0.984 254 E CA 0.995 57.409 56.400 0.024 0.000 0.930 254 E CB 0.059 29.764 29.700 0.007 0.000 0.936 254 E HN 0.051 nan 8.360 nan 0.000 0.466 255 D N 1.927 122.337 120.400 0.017 0.000 3.046 255 D HA -0.204 4.435 4.640 -0.001 0.000 0.210 255 D C 0.821 177.083 176.300 -0.063 0.000 1.124 255 D CA 0.807 54.826 54.000 0.030 0.000 0.986 255 D CB -0.194 40.648 40.800 0.071 0.000 1.118 255 D HN 0.393 nan 8.370 nan 0.000 0.416 256 K N -0.769 119.555 120.400 -0.126 0.000 2.076 256 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 256 K C 0.767 177.003 176.600 -0.607 0.000 1.051 256 K CA 1.218 57.297 56.287 -0.347 0.000 0.949 256 K CB 0.183 32.547 32.500 -0.227 0.000 0.726 256 K HN 0.297 nan 8.250 nan 0.000 0.443 257 Y N -1.413 118.816 120.300 -0.118 0.000 2.615 257 Y HA 0.528 5.078 4.550 -0.001 0.000 0.341 257 Y C -0.521 175.282 175.900 -0.161 0.000 1.089 257 Y CA -1.549 56.471 58.100 -0.133 0.000 1.049 257 Y CB 1.890 40.233 38.460 -0.194 0.000 1.296 257 Y HN -0.080 nan 8.280 nan 0.000 0.470 258 A N 1.765 124.557 122.820 -0.048 0.000 2.454 258 A HA 0.872 5.191 4.320 -0.001 0.000 0.302 258 A C -1.780 175.558 177.584 -0.410 0.000 1.079 258 A CA -0.794 51.010 52.037 -0.388 0.000 0.731 258 A CB 1.609 20.179 19.000 -0.717 0.000 1.299 258 A HN 0.752 nan 8.150 nan 0.000 0.413 259 I N 0.463 120.633 120.570 -0.667 0.000 2.619 259 I HA 0.735 4.904 4.170 -0.001 0.000 0.292 259 I C -0.389 175.461 176.117 -0.444 0.000 1.100 259 I CA -0.670 60.235 61.300 -0.658 0.000 1.043 259 I CB 1.907 39.169 38.000 -1.230 0.000 1.239 259 I HN 0.886 nan 8.210 nan 0.000 0.420 260 A N 4.758 127.417 122.820 -0.268 0.000 2.365 260 A HA 0.873 5.192 4.320 -0.001 0.000 0.318 260 A C -0.508 177.001 177.584 -0.126 0.000 1.091 260 A CA -0.456 51.466 52.037 -0.191 0.000 0.763 260 A CB 1.555 20.473 19.000 -0.136 0.000 1.248 260 A HN 0.844 nan 8.150 nan 0.000 0.442 261 G N -0.001 108.724 108.800 -0.125 0.000 2.415 261 G HA2 0.713 4.672 3.960 -0.001 0.000 0.327 261 G HA3 0.713 4.672 3.960 -0.001 0.000 0.327 261 G C -0.377 174.475 174.900 -0.079 0.000 1.182 261 G CA 0.166 45.227 45.100 -0.066 0.000 0.924 261 G HN 1.456 nan 8.290 nan 0.000 0.470 262 A N 1.348 124.152 122.820 -0.028 0.000 2.356 262 A HA 0.693 5.013 4.320 -0.001 0.000 0.323 262 A C 0.001 177.665 177.584 0.134 0.000 1.119 262 A CA -0.668 51.351 52.037 -0.030 0.000 0.790 262 A CB 1.168 20.130 19.000 -0.064 0.000 1.273 262 A HN 0.632 nan 8.150 nan 0.000 0.452 263 Y N -0.130 120.171 120.300 0.002 0.000 2.269 263 Y HA 0.109 4.659 4.550 -0.001 0.000 0.294 263 Y C 0.696 176.676 175.900 0.134 0.000 1.120 263 Y CA 0.259 58.396 58.100 0.061 0.000 1.159 263 Y CB 0.160 38.665 38.460 0.076 0.000 1.024 263 Y HN 0.680 nan 8.280 nan 0.000 0.532 264 W N 1.913 123.288 121.300 0.125 0.000 3.042 264 W HA 0.320 4.980 4.660 -0.001 0.000 0.337 264 W C -3.082 173.447 176.519 0.017 0.000 1.086 264 W CA -2.292 55.087 57.345 0.055 0.000 1.236 264 W CB 2.169 31.644 29.460 0.025 0.000 1.381 264 W HN -0.148 nan 8.180 nan 0.000 0.472 265 P HA 0.138 nan 4.420 nan 0.000 0.272 265 P C -2.551 174.401 177.300 -0.580 0.000 1.240 265 P CA -0.917 61.393 63.100 -1.316 0.000 0.791 265 P CB 0.128 31.340 31.700 -0.813 0.000 0.978 266 P HA 0.108 nan 4.420 nan 0.000 0.271 266 P C -0.762 176.435 177.300 -0.172 0.000 1.380 266 P CA 0.400 63.377 63.100 -0.205 0.000 0.992 266 P CB -0.269 31.343 31.700 -0.147 0.000 1.230 267 Q N 2.774 122.505 119.800 -0.115 0.000 2.756 267 Q HA 0.483 4.823 4.340 -0.001 0.000 0.295 267 Q C -1.641 174.337 176.000 -0.037 0.000 0.903 267 Q CA -1.084 54.639 55.803 -0.133 0.000 0.768 267 Q CB 1.111 29.735 28.738 -0.191 0.000 1.472 267 Q HN 0.315 nan 8.270 nan 0.000 0.416 268 Y N -1.685 118.552 120.300 -0.106 0.000 2.536 268 Y HA 0.872 5.422 4.550 -0.001 0.000 0.347 268 Y C -1.380 174.442 175.900 -0.130 0.000 1.000 268 Y CA -1.226 56.797 58.100 -0.128 0.000 1.051 268 Y CB 1.927 40.302 38.460 -0.143 0.000 1.259 268 Y HN 0.436 nan 8.280 nan 0.000 0.468 269 V N 4.078 124.010 119.914 0.030 0.000 2.577 269 V HA 0.395 4.515 4.120 -0.001 0.000 0.303 269 V C -0.406 175.653 176.094 -0.059 0.000 1.042 269 V CA -0.920 61.344 62.300 -0.060 0.000 0.872 269 V CB 1.659 33.433 31.823 -0.082 0.000 0.998 269 V HN 0.778 nan 8.190 nan 0.000 0.423 270 I N 5.367 125.900 120.570 -0.062 0.000 2.331 270 I HA 0.492 4.661 4.170 -0.001 0.000 0.292 270 I C -0.086 175.979 176.117 -0.087 0.000 0.998 270 I CA 0.016 61.257 61.300 -0.099 0.000 1.267 270 I CB 1.338 39.274 38.000 -0.107 0.000 1.386 270 I HN 0.490 nan 8.210 nan 0.000 0.476 271 M N 4.697 124.266 119.600 -0.051 0.000 2.602 271 M HA 0.307 4.786 4.480 -0.001 0.000 0.312 271 M C -0.317 176.049 176.300 0.110 0.000 1.181 271 M CA -0.791 54.490 55.300 -0.031 0.000 0.910 271 M CB 1.848 34.401 32.600 -0.079 0.000 1.723 271 M HN 0.456 nan 8.290 nan 0.000 0.459 272 D N 1.120 121.549 120.400 0.047 0.000 2.458 272 D HA 0.007 4.646 4.640 -0.001 0.000 0.243 272 D C 0.844 177.147 176.300 0.004 0.000 1.146 272 D CA 0.451 54.471 54.000 0.034 0.000 0.877 272 D CB 1.391 42.184 40.800 -0.013 0.000 1.176 272 D HN 0.853 nan 8.370 nan 0.000 0.461 273 G N 3.343 112.107 108.800 -0.062 0.000 2.598 273 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.215 273 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.215 273 G C 1.239 176.110 174.900 -0.050 0.000 1.131 273 G CA 0.327 45.418 45.100 -0.015 0.000 0.785 273 G HN 0.591 nan 8.290 nan 0.000 0.539 274 E N -0.893 119.239 120.200 -0.114 0.000 2.290 274 E HA 0.025 4.375 4.350 -0.001 0.000 0.197 274 E C 2.393 178.902 176.600 -0.151 0.000 0.948 274 E CA 1.037 57.307 56.400 -0.217 0.000 0.895 274 E CB 0.498 30.129 29.700 -0.116 0.000 0.865 274 E HN 0.471 nan 8.360 nan 0.000 0.486 275 T N -2.451 112.102 114.554 -0.001 0.000 2.975 275 T HA 0.231 4.580 4.350 -0.001 0.000 0.261 275 T C 1.054 175.928 174.700 0.291 0.000 0.984 275 T CA -0.257 61.931 62.100 0.147 0.000 0.911 275 T CB 0.360 69.400 68.868 0.287 0.000 1.127 275 T HN 0.120 nan 8.240 nan 0.000 0.514 276 L N 0.100 121.400 121.223 0.129 0.000 4.937 276 L HA -0.156 4.183 4.340 -0.001 0.000 0.422 276 L C 0.361 177.019 176.870 -0.353 0.000 1.059 276 L CA 0.511 55.371 54.840 0.033 0.000 1.111 276 L CB -1.909 40.236 42.059 0.143 0.000 2.033 276 L HN 0.543 nan 8.230 nan 0.000 0.708 277 E N 3.513 123.426 120.200 -0.478 0.000 2.529 277 E HA 0.025 4.375 4.350 -0.001 0.000 0.259 277 E C -1.929 174.289 176.600 -0.637 0.000 0.966 277 E CA -1.196 54.520 56.400 -1.141 0.000 0.937 277 E CB 0.668 29.967 29.700 -0.669 0.000 0.923 277 E HN 0.067 nan 8.360 nan 0.000 0.468 278 P HA 0.041 nan 4.420 nan 0.000 0.276 278 P C -0.591 176.571 177.300 -0.229 0.000 1.253 278 P CA -0.137 62.764 63.100 -0.331 0.000 0.766 278 P CB 1.211 32.745 31.700 -0.276 0.000 0.845 279 K N 1.873 122.187 120.400 -0.142 0.000 2.329 279 K HA 0.165 4.484 4.320 -0.001 0.000 0.198 279 K C 0.472 177.018 176.600 -0.090 0.000 1.085 279 K CA 0.776 57.009 56.287 -0.089 0.000 0.961 279 K CB 0.292 32.780 32.500 -0.020 0.000 0.971 279 K HN 0.284 nan 8.250 nan 0.000 0.502 280 K N 0.783 121.120 120.400 -0.105 0.000 2.553 280 K HA 0.424 4.744 4.320 -0.001 0.000 0.250 280 K C -1.607 174.903 176.600 -0.149 0.000 0.953 280 K CA -0.114 56.105 56.287 -0.113 0.000 0.800 280 K CB 1.103 33.543 32.500 -0.100 0.000 1.243 280 K HN -0.108 nan 8.250 nan 0.000 0.435 281 I N 3.867 124.331 120.570 -0.176 0.000 2.378 281 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 281 I C -0.412 175.508 176.117 -0.328 0.000 0.992 281 I CA -0.847 60.312 61.300 -0.234 0.000 1.154 281 I CB 1.778 39.679 38.000 -0.164 0.000 1.315 281 I HN 0.311 nan 8.210 nan 0.000 0.448 282 Q N 4.285 123.741 119.800 -0.574 0.000 2.330 282 Q HA 0.339 4.679 4.340 -0.001 0.000 0.269 282 Q C -0.566 175.135 176.000 -0.498 0.000 1.022 282 Q CA -0.490 54.942 55.803 -0.619 0.000 0.796 282 Q CB 2.440 30.572 28.738 -1.010 0.000 1.271 282 Q HN 0.689 nan 8.270 nan 0.000 0.450 283 S N 0.917 116.455 115.700 -0.270 0.000 2.576 283 S HA 0.180 4.650 4.470 -0.001 0.000 0.276 283 S C 0.919 175.450 174.600 -0.115 0.000 1.339 283 S CA 0.206 58.301 58.200 -0.175 0.000 1.039 283 S CB 0.439 63.575 63.200 -0.107 0.000 0.902 283 S HN 0.660 nan 8.310 nan 0.000 0.516 284 T N 1.620 116.132 114.554 -0.070 0.000 3.092 284 T HA 0.354 4.703 4.350 -0.001 0.000 0.258 284 T C 0.449 175.138 174.700 -0.019 0.000 1.031 284 T CA -0.491 61.603 62.100 -0.010 0.000 0.925 284 T CB -0.030 68.855 68.868 0.028 0.000 1.036 284 T HN 0.426 nan 8.240 nan 0.000 0.544 285 R N 1.624 122.113 120.500 -0.017 0.000 2.623 285 R HA 0.632 4.972 4.340 -0.001 0.000 0.271 285 R C 0.951 177.279 176.300 0.047 0.000 1.043 285 R CA 1.113 57.214 56.100 0.002 0.000 1.083 285 R CB 0.156 30.519 30.300 0.104 0.000 0.974 285 R HN 0.618 nan 8.270 nan 0.000 0.436 286 G N 0.751 109.528 108.800 -0.037 0.000 2.336 286 G HA2 0.214 4.174 3.960 -0.001 0.000 0.286 286 G HA3 0.214 4.174 3.960 -0.001 0.000 0.286 286 G C -1.512 173.392 174.900 0.007 0.000 1.269 286 G CA -0.924 44.221 45.100 0.074 0.000 0.873 286 G HN 0.286 nan 8.290 nan 0.000 0.494 287 M N 1.904 121.544 119.600 0.068 0.000 2.318 287 M HA 0.403 4.883 4.480 -0.001 0.000 0.347 287 M C 0.926 177.235 176.300 0.017 0.000 1.175 287 M CA -0.659 54.676 55.300 0.058 0.000 1.075 287 M CB 0.643 33.289 32.600 0.077 0.000 1.614 287 M HN 0.835 nan 8.290 nan 0.000 0.456 288 T N -0.071 114.481 114.554 -0.003 0.000 2.926 288 T HA 0.083 4.432 4.350 -0.001 0.000 0.307 288 T C 1.025 175.705 174.700 -0.033 0.000 1.059 288 T CA -0.248 61.832 62.100 -0.032 0.000 1.122 288 T CB 0.218 69.044 68.868 -0.070 0.000 0.972 288 T HN 0.679 nan 8.240 nan 0.000 0.545 289 Y N 2.073 122.333 120.300 -0.067 0.000 2.293 289 Y HA -0.048 4.502 4.550 -0.001 0.000 0.291 289 Y C 1.657 177.536 175.900 -0.034 0.000 1.137 289 Y CA 1.526 59.596 58.100 -0.049 0.000 1.202 289 Y CB -0.605 37.819 38.460 -0.061 0.000 0.990 289 Y HN 0.702 nan 8.280 nan 0.000 0.537 290 D N -0.502 119.218 120.400 -1.133 0.000 2.320 290 D HA -0.096 4.543 4.640 -0.001 0.000 0.228 290 D C 1.444 177.515 176.300 -0.381 0.000 0.978 290 D CA 1.138 54.573 54.000 -0.940 0.000 0.905 290 D CB -0.799 39.334 40.800 -1.113 0.000 1.051 290 D HN 0.377 nan 8.370 nan 0.000 0.471 291 E N 0.317 120.345 120.200 -0.286 0.000 2.478 291 E HA -0.004 4.346 4.350 -0.001 0.000 0.194 291 E C 0.028 176.574 176.600 -0.090 0.000 1.045 291 E CA -0.001 56.315 56.400 -0.140 0.000 0.868 291 E CB -0.100 29.543 29.700 -0.096 0.000 0.885 291 E HN 0.438 nan 8.360 nan 0.000 0.505 292 Q N 1.062 120.804 119.800 -0.097 0.000 2.448 292 Q HA -0.217 4.122 4.340 -0.001 0.000 0.356 292 Q C -0.160 175.843 176.000 0.005 0.000 1.430 292 Q CA 0.776 56.558 55.803 -0.035 0.000 1.011 292 Q CB -1.476 27.247 28.738 -0.024 0.000 1.203 292 Q HN 0.324 nan 8.270 nan 0.000 0.351 293 E N 0.827 121.038 120.200 0.019 0.000 2.238 293 E HA 0.336 4.686 4.350 -0.001 0.000 0.267 293 E C -1.163 175.498 176.600 0.103 0.000 0.887 293 E CA -0.926 55.510 56.400 0.060 0.000 0.769 293 E CB 1.138 30.862 29.700 0.040 0.000 1.187 293 E HN 0.267 nan 8.360 nan 0.000 0.416 294 Y N 3.952 124.266 120.300 0.025 0.000 2.620 294 Y HA 0.054 4.604 4.550 -0.001 0.000 0.330 294 Y C -0.796 175.140 175.900 0.061 0.000 1.186 294 Y CA 0.467 58.591 58.100 0.041 0.000 1.467 294 Y CB 0.417 38.889 38.460 0.020 0.000 1.262 294 Y HN 0.466 nan 8.280 nan 0.000 0.550 295 H N 8.632 127.250 119.070 -0.754 0.000 2.658 295 H HA 0.282 4.838 4.556 -0.001 0.000 0.337 295 H C -2.288 172.574 175.328 -0.777 0.000 1.009 295 H CA -2.418 53.310 56.048 -0.532 0.000 1.231 295 H CB 2.447 32.048 29.762 -0.269 0.000 1.508 295 H HN 0.498 nan 8.280 nan 0.000 0.517 296 P HA 0.061 nan 4.420 nan 0.000 0.249 296 P C 0.120 177.489 177.300 0.114 0.000 1.229 296 P CA 0.511 63.529 63.100 -0.136 0.000 0.788 296 P CB 0.734 32.481 31.700 0.078 0.000 1.072 297 E N 0.626 121.014 120.200 0.313 0.000 4.090 297 E HA 0.264 4.613 4.350 -0.001 0.000 0.235 297 E C -2.683 174.021 176.600 0.173 0.000 1.187 297 E CA -1.829 54.752 56.400 0.301 0.000 1.308 297 E CB 0.890 30.807 29.700 0.362 0.000 1.222 297 E HN 0.061 nan 8.360 nan 0.000 0.414 298 P HA 0.203 nan 4.420 nan 0.000 0.280 298 P C -0.811 176.459 177.300 -0.051 0.000 1.386 298 P CA -0.269 62.747 63.100 -0.139 0.000 0.899 298 P CB 0.287 31.896 31.700 -0.151 0.000 1.098 299 R N 1.783 122.255 120.500 -0.047 0.000 2.543 299 R HA 0.272 4.611 4.340 -0.001 0.000 0.277 299 R C -0.052 176.303 176.300 0.092 0.000 1.074 299 R CA -0.668 55.451 56.100 0.032 0.000 1.076 299 R CB 0.466 30.677 30.300 -0.149 0.000 0.993 299 R HN 0.213 nan 8.270 nan 0.000 0.459 300 V N 3.228 123.244 119.914 0.170 0.000 2.488 300 V HA 0.192 4.312 4.120 -0.001 0.000 0.277 300 V C 0.751 176.959 176.094 0.190 0.000 1.046 300 V CA 0.287 62.661 62.300 0.124 0.000 0.986 300 V CB 0.851 32.722 31.823 0.079 0.000 0.989 300 V HN 1.006 nan 8.190 nan 0.000 0.475 301 A N 4.980 127.867 122.820 0.111 0.000 3.658 301 A HA 0.897 5.217 4.320 -0.001 0.000 0.188 301 A C 0.903 178.468 177.584 -0.033 0.000 1.601 301 A CA 0.215 52.306 52.037 0.090 0.000 1.765 301 A CB -0.453 18.598 19.000 0.085 0.000 1.546 301 A HN 1.070 nan 8.150 nan 0.000 0.555 302 A N -0.537 122.232 122.820 -0.084 0.000 2.483 302 A HA 0.522 4.841 4.320 -0.001 0.000 0.238 302 A C -0.350 177.180 177.584 -0.091 0.000 1.070 302 A CA 0.325 52.318 52.037 -0.073 0.000 0.770 302 A CB -0.488 18.506 19.000 -0.011 0.000 1.008 302 A HN 0.512 nan 8.150 nan 0.000 0.497 303 I N 1.916 122.403 120.570 -0.139 0.000 2.447 303 I HA 0.347 4.516 4.170 -0.001 0.000 0.287 303 I C -0.943 175.054 176.117 -0.200 0.000 1.023 303 I CA -0.375 60.797 61.300 -0.214 0.000 1.083 303 I CB 1.628 39.462 38.000 -0.276 0.000 1.245 303 I HN 0.446 nan 8.210 nan 0.000 0.434 304 L N 4.943 126.013 121.223 -0.255 0.000 2.260 304 L HA 0.889 5.228 4.340 -0.001 0.000 0.265 304 L C -0.132 176.687 176.870 -0.084 0.000 1.015 304 L CA -0.536 54.191 54.840 -0.188 0.000 0.826 304 L CB 1.755 43.642 42.059 -0.287 0.000 1.373 304 L HN 0.651 nan 8.230 nan 0.000 0.450 305 A N -0.036 122.765 122.820 -0.032 0.000 2.356 305 A HA 0.665 4.985 4.320 -0.001 0.000 0.310 305 A C -0.551 176.972 177.584 -0.101 0.000 1.075 305 A CA -0.458 51.575 52.037 -0.006 0.000 0.746 305 A CB 1.425 20.435 19.000 0.017 0.000 1.221 305 A HN 0.499 nan 8.150 nan 0.000 0.443 306 S N 0.464 116.085 115.700 -0.133 0.000 2.562 306 S HA 0.170 4.639 4.470 -0.001 0.000 0.281 306 S C 0.591 175.128 174.600 -0.105 0.000 1.333 306 S CA -0.133 58.024 58.200 -0.071 0.000 1.052 306 S CB 0.029 63.152 63.200 -0.128 0.000 0.884 306 S HN 0.712 nan 8.310 nan 0.000 0.506 307 H N 3.169 122.249 119.070 0.016 0.000 2.705 307 H HA 0.118 4.674 4.556 -0.001 0.000 0.269 307 H C 0.245 175.550 175.328 -0.038 0.000 0.998 307 H CA 0.382 56.431 56.048 0.002 0.000 1.193 307 H CB 0.363 30.140 29.762 0.025 0.000 1.485 307 H HN 0.702 nan 8.280 nan 0.000 0.521 308 Y N 0.493 120.801 120.300 0.012 0.000 2.524 308 Y HA 0.215 4.764 4.550 -0.001 0.000 0.270 308 Y C 0.864 176.713 175.900 -0.085 0.000 1.094 308 Y CA 0.291 58.371 58.100 -0.033 0.000 1.276 308 Y CB 0.837 39.259 38.460 -0.064 0.000 1.130 308 Y HN -0.126 nan 8.280 nan 0.000 0.536 309 R N 0.026 120.515 120.500 -0.017 0.000 2.836 309 R HA 0.322 4.661 4.340 -0.001 0.000 0.269 309 R C -2.775 173.312 176.300 -0.355 0.000 1.010 309 R CA -2.074 53.928 56.100 -0.162 0.000 0.930 309 R CB 1.228 31.419 30.300 -0.182 0.000 1.218 309 R HN -0.287 nan 8.270 nan 0.000 0.473 310 P HA 0.149 nan 4.420 nan 0.000 0.237 310 P C -1.179 175.091 177.300 -1.717 0.000 1.788 310 P CA 0.229 62.595 63.100 -1.223 0.000 1.061 310 P CB 0.176 31.034 31.700 -1.402 0.000 1.967 311 E N 0.766 120.298 120.200 -1.115 0.000 2.367 311 E HA 0.502 4.851 4.350 -0.001 0.000 0.273 311 E C -0.920 175.383 176.600 -0.495 0.000 0.903 311 E CA -0.782 55.142 56.400 -0.793 0.000 0.764 311 E CB 1.378 30.810 29.700 -0.447 0.000 1.252 311 E HN 0.049 nan 8.360 nan 0.000 0.446 312 F N 1.098 120.955 119.950 -0.154 0.000 2.425 312 F HA 0.472 4.998 4.527 -0.001 0.000 0.331 312 F C 0.219 175.848 175.800 -0.284 0.000 1.085 312 F CA -0.718 57.174 58.000 -0.181 0.000 1.028 312 F CB 0.835 39.719 39.000 -0.194 0.000 1.177 312 F HN 0.228 nan 8.300 nan 0.000 0.487 313 I N 3.288 123.786 120.570 -0.120 0.000 2.390 313 I HA 0.350 4.520 4.170 -0.001 0.000 0.283 313 I C -1.158 174.757 176.117 -0.337 0.000 1.016 313 I CA -0.561 60.552 61.300 -0.312 0.000 1.151 313 I CB 1.152 38.820 38.000 -0.553 0.000 1.293 313 I HN 0.125 nan 8.210 nan 0.000 0.458 314 V N 5.522 125.264 119.914 -0.286 0.000 2.357 314 V HA 0.344 4.463 4.120 -0.001 0.000 0.284 314 V C -0.035 175.974 176.094 -0.142 0.000 1.018 314 V CA -0.798 61.339 62.300 -0.271 0.000 0.841 314 V CB 1.514 33.072 31.823 -0.441 0.000 0.991 314 V HN 0.572 nan 8.190 nan 0.000 0.437 315 N N 3.209 121.867 118.700 -0.070 0.000 2.458 315 N HA 0.370 5.109 4.740 -0.001 0.000 0.270 315 N C -0.585 174.920 175.510 -0.009 0.000 1.102 315 N CA -0.089 52.965 53.050 0.007 0.000 0.967 315 N CB 1.793 40.320 38.487 0.067 0.000 1.078 315 N HN 0.444 nan 8.380 nan 0.000 0.471 316 V N 3.746 123.649 119.914 -0.019 0.000 2.313 316 V HA 0.181 4.300 4.120 -0.001 0.000 0.278 316 V C 1.522 177.581 176.094 -0.059 0.000 1.017 316 V CA -0.673 61.612 62.300 -0.025 0.000 0.823 316 V CB 1.348 33.157 31.823 -0.025 0.000 1.010 316 V HN 0.668 nan 8.190 nan 0.000 0.443 317 K N 3.447 123.818 120.400 -0.048 0.000 1.965 317 K HA -0.159 4.160 4.320 -0.001 0.000 0.214 317 K C 1.598 178.063 176.600 -0.225 0.000 1.046 317 K CA 1.983 58.234 56.287 -0.060 0.000 0.944 317 K CB 0.199 32.715 32.500 0.026 0.000 0.726 317 K HN 0.665 nan 8.250 nan 0.000 0.441 318 E N -0.240 119.771 120.200 -0.316 0.000 2.204 318 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 318 E C 1.689 177.972 176.600 -0.527 0.000 0.989 318 E CA 1.682 57.744 56.400 -0.564 0.000 0.824 318 E CB 0.029 29.245 29.700 -0.807 0.000 0.756 318 E HN 0.601 nan 8.360 nan 0.000 0.477 319 T N -3.666 110.688 114.554 -0.334 0.000 3.065 319 T HA 0.233 4.582 4.350 -0.001 0.000 0.252 319 T C 1.510 176.173 174.700 -0.060 0.000 1.099 319 T CA 0.185 62.179 62.100 -0.176 0.000 1.063 319 T CB 0.247 69.049 68.868 -0.110 0.000 0.948 319 T HN 0.200 nan 8.240 nan 0.000 0.506 320 G N 2.153 110.879 108.800 -0.123 0.000 2.272 320 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.280 320 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.280 320 G C -0.339 174.483 174.900 -0.131 0.000 1.067 320 G CA -0.243 44.789 45.100 -0.112 0.000 0.902 320 G HN 0.549 nan 8.290 nan 0.000 0.500 321 K N -0.196 120.153 120.400 -0.086 0.000 2.324 321 K HA 0.653 4.972 4.320 -0.001 0.000 0.253 321 K C 0.099 176.664 176.600 -0.060 0.000 0.932 321 K CA -0.866 55.380 56.287 -0.068 0.000 0.799 321 K CB 2.163 34.646 32.500 -0.027 0.000 1.154 321 K HN 0.246 nan 8.250 nan 0.000 0.425 322 I N 4.041 124.575 120.570 -0.059 0.000 2.362 322 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 322 I C -0.227 175.857 176.117 -0.056 0.000 0.994 322 I CA -0.780 60.501 61.300 -0.032 0.000 1.158 322 I CB 0.949 38.962 38.000 0.022 0.000 1.315 322 I HN 0.219 nan 8.210 nan 0.000 0.451 323 L N 7.065 128.238 121.223 -0.083 0.000 2.295 323 L HA 0.528 4.868 4.340 -0.001 0.000 0.285 323 L C -0.577 176.210 176.870 -0.137 0.000 1.035 323 L CA -0.672 54.111 54.840 -0.096 0.000 0.806 323 L CB 1.224 43.226 42.059 -0.095 0.000 1.214 323 L HN 0.426 nan 8.230 nan 0.000 0.426 324 L N 4.585 125.736 121.223 -0.120 0.000 2.277 324 L HA 0.436 4.776 4.340 -0.001 0.000 0.284 324 L C -0.585 176.200 176.870 -0.142 0.000 1.028 324 L CA -0.624 54.128 54.840 -0.146 0.000 0.835 324 L CB 1.579 43.554 42.059 -0.141 0.000 1.215 324 L HN 0.322 nan 8.230 nan 0.000 0.425 325 V N 1.982 121.806 119.914 -0.150 0.000 2.328 325 V HA 0.180 4.299 4.120 -0.001 0.000 0.278 325 V C -0.001 175.966 176.094 -0.212 0.000 1.021 325 V CA -0.613 61.620 62.300 -0.111 0.000 0.838 325 V CB 1.662 33.462 31.823 -0.039 0.000 0.999 325 V HN 0.599 nan 8.190 nan 0.000 0.447 326 D N 4.426 124.674 120.400 -0.253 0.000 2.325 326 D HA 0.089 4.728 4.640 -0.001 0.000 0.251 326 D C 0.299 176.366 176.300 -0.389 0.000 1.196 326 D CA -0.297 53.448 54.000 -0.424 0.000 0.866 326 D CB 1.161 41.769 40.800 -0.319 0.000 1.101 326 D HN 0.647 nan 8.370 nan 0.000 0.476 327 Y N 1.170 121.190 120.300 -0.465 0.000 2.495 327 Y HA 0.153 4.703 4.550 -0.001 0.000 0.293 327 Y C 1.835 177.447 175.900 -0.479 0.000 1.186 327 Y CA -0.034 57.759 58.100 -0.511 0.000 1.266 327 Y CB -0.731 37.325 38.460 -0.674 0.000 1.101 327 Y HN 0.233 nan 8.280 nan 0.000 0.517 328 T N -3.542 110.773 114.554 -0.399 0.000 3.023 328 T HA -0.011 4.339 4.350 -0.001 0.000 0.266 328 T C 0.133 174.860 174.700 0.045 0.000 1.093 328 T CA 0.841 62.834 62.100 -0.179 0.000 1.129 328 T CB 0.001 68.785 68.868 -0.140 0.000 0.899 328 T HN 0.300 nan 8.240 nan 0.000 0.491 329 D N -0.069 120.317 120.400 -0.024 0.000 2.478 329 D HA 0.275 4.915 4.640 -0.001 0.000 0.240 329 D C 0.438 176.725 176.300 -0.022 0.000 1.364 329 D CA -0.519 53.488 54.000 0.012 0.000 0.987 329 D CB 1.101 41.904 40.800 0.005 0.000 1.328 329 D HN 0.159 nan 8.370 nan 0.000 0.584 330 L N 1.979 123.198 121.223 -0.008 0.000 2.509 330 L HA 0.124 4.464 4.340 -0.001 0.000 0.222 330 L C 1.158 178.012 176.870 -0.026 0.000 1.123 330 L CA 0.304 55.122 54.840 -0.037 0.000 0.856 330 L CB 0.246 42.273 42.059 -0.053 0.000 0.985 330 L HN 0.277 nan 8.230 nan 0.000 0.456 331 D N -0.163 120.230 120.400 -0.011 0.000 2.259 331 D HA 0.000 4.640 4.640 -0.001 0.000 0.216 331 D C 0.656 176.946 176.300 -0.017 0.000 0.961 331 D CA 0.775 54.768 54.000 -0.012 0.000 0.878 331 D CB 0.161 40.961 40.800 -0.001 0.000 1.009 331 D HN 0.229 nan 8.370 nan 0.000 0.490 332 N N 1.559 120.250 118.700 -0.015 0.000 3.091 332 N HA 0.140 4.879 4.740 -0.001 0.000 0.255 332 N C -0.533 174.959 175.510 -0.030 0.000 1.204 332 N CA -0.228 52.810 53.050 -0.019 0.000 0.990 332 N CB 1.379 39.858 38.487 -0.014 0.000 1.260 332 N HN 0.067 nan 8.380 nan 0.000 0.502 333 L N 1.737 122.940 121.223 -0.033 0.000 2.385 333 L HA 0.143 4.483 4.340 -0.001 0.000 0.281 333 L C 0.121 176.965 176.870 -0.044 0.000 1.106 333 L CA 0.096 54.912 54.840 -0.041 0.000 0.856 333 L CB 0.124 42.162 42.059 -0.035 0.000 1.186 333 L HN 0.074 nan 8.230 nan 0.000 0.453 334 K N 3.866 124.228 120.400 -0.063 0.000 2.227 334 K HA 0.501 4.820 4.320 -0.001 0.000 0.280 334 K C -0.219 176.336 176.600 -0.074 0.000 1.041 334 K CA -0.379 55.867 56.287 -0.068 0.000 0.905 334 K CB 1.001 33.449 32.500 -0.086 0.000 1.068 334 K HN 0.740 nan 8.250 nan 0.000 0.470 335 T N -1.209 113.312 114.554 -0.054 0.000 2.906 335 T HA 0.422 4.771 4.350 -0.001 0.000 0.295 335 T C -0.354 174.314 174.700 -0.053 0.000 1.075 335 T CA -0.819 61.250 62.100 -0.051 0.000 1.005 335 T CB 1.794 70.655 68.868 -0.012 0.000 1.136 335 T HN 0.262 nan 8.240 nan 0.000 0.498 336 T N 2.199 116.716 114.554 -0.062 0.000 2.791 336 T HA 0.413 4.763 4.350 -0.001 0.000 0.288 336 T C -0.602 174.070 174.700 -0.048 0.000 0.999 336 T CA -0.658 61.408 62.100 -0.056 0.000 0.952 336 T CB 1.044 69.870 68.868 -0.070 0.000 0.938 336 T HN 0.665 nan 8.240 nan 0.000 0.444 337 E N 3.293 123.474 120.200 -0.032 0.000 2.014 337 E HA 0.297 4.647 4.350 -0.001 0.000 0.275 337 E C -0.367 176.215 176.600 -0.030 0.000 0.997 337 E CA -0.301 56.084 56.400 -0.024 0.000 0.804 337 E CB 0.950 30.647 29.700 -0.005 0.000 1.090 337 E HN 0.565 nan 8.360 nan 0.000 0.401 338 I N 2.412 122.954 120.570 -0.046 0.000 2.325 338 I HA 0.072 4.242 4.170 -0.001 0.000 0.291 338 I C 0.387 176.456 176.117 -0.079 0.000 1.019 338 I CA -0.346 60.917 61.300 -0.061 0.000 1.302 338 I CB 1.301 39.256 38.000 -0.075 0.000 1.401 338 I HN 0.279 nan 8.210 nan 0.000 0.485 339 S N 5.176 120.836 115.700 -0.067 0.000 2.498 339 S HA 0.382 4.852 4.470 -0.001 0.000 0.281 339 S C 0.549 174.968 174.600 -0.302 0.000 1.265 339 S CA -0.223 57.918 58.200 -0.099 0.000 1.071 339 S CB 1.026 64.260 63.200 0.058 0.000 0.894 339 S HN 0.792 nan 8.310 nan 0.000 0.491 340 A N 3.522 126.003 122.820 -0.564 0.000 2.834 340 A HA 0.822 5.141 4.320 -0.001 0.000 0.205 340 A C -0.212 176.809 177.584 -0.939 0.000 1.761 340 A CA -0.216 51.486 52.037 -0.559 0.000 1.709 340 A CB 0.150 18.952 19.000 -0.330 0.000 1.488 340 A HN 0.591 nan 8.150 nan 0.000 0.457 341 E N -0.135 119.670 120.200 -0.658 0.000 2.343 341 E HA 0.510 4.859 4.350 -0.001 0.000 0.278 341 E C -1.066 175.426 176.600 -0.180 0.000 0.910 341 E CA -0.506 55.632 56.400 -0.437 0.000 0.757 341 E CB 1.258 30.859 29.700 -0.165 0.000 1.218 341 E HN 0.439 nan 8.360 nan 0.000 0.435 342 R N 2.218 122.734 120.500 0.027 0.000 2.694 342 R HA 0.297 4.636 4.340 -0.001 0.000 0.268 342 R C -0.319 175.885 176.300 -0.159 0.000 1.061 342 R CA 0.299 56.257 56.100 -0.235 0.000 1.133 342 R CB 0.070 30.075 30.300 -0.492 0.000 1.020 342 R HN 0.679 nan 8.270 nan 0.000 0.475 343 F N -1.361 118.597 119.950 0.013 0.000 2.937 343 F HA -0.203 4.323 4.527 -0.001 0.000 0.290 343 F C -0.062 175.759 175.800 0.034 0.000 0.802 343 F CA -0.198 57.810 58.000 0.013 0.000 1.336 343 F CB -2.128 36.879 39.000 0.011 0.000 1.438 343 F HN 0.397 nan 8.300 nan 0.000 0.469 344 L N 0.355 121.632 121.223 0.090 0.000 2.525 344 L HA 0.174 4.513 4.340 -0.001 0.000 0.278 344 L C 1.360 178.339 176.870 0.182 0.000 1.218 344 L CA 0.689 55.578 54.840 0.081 0.000 0.878 344 L CB 0.551 42.618 42.059 0.013 0.000 1.127 344 L HN 0.394 nan 8.230 nan 0.000 0.492 345 H N 0.826 119.932 119.070 0.061 0.000 4.819 345 H HA 0.208 4.764 4.556 -0.001 0.000 0.100 345 H C -0.678 174.700 175.328 0.084 0.000 1.259 345 H CA 0.170 56.270 56.048 0.087 0.000 0.709 345 H CB 0.524 30.344 29.762 0.097 0.000 1.480 345 H HN 0.713 nan 8.280 nan 0.000 0.183 346 D N -0.008 120.340 120.400 -0.088 0.000 2.384 346 D HA 0.566 5.205 4.640 -0.001 0.000 0.250 346 D C 0.376 176.694 176.300 0.032 0.000 1.029 346 D CA -0.308 53.638 54.000 -0.089 0.000 0.990 346 D CB 1.968 42.690 40.800 -0.129 0.000 1.175 346 D HN 0.717 nan 8.370 nan 0.000 0.532 347 G N -2.457 106.421 108.800 0.129 0.000 2.342 347 G HA2 0.606 4.566 3.960 -0.001 0.000 0.297 347 G HA3 0.606 4.566 3.960 -0.001 0.000 0.297 347 G C -1.225 173.884 174.900 0.348 0.000 1.313 347 G CA -0.361 44.834 45.100 0.158 0.000 0.830 347 G HN 0.849 nan 8.290 nan 0.000 0.506 348 G N -1.405 107.615 108.800 0.367 0.000 2.684 348 G HA2 0.655 4.614 3.960 -0.001 0.000 0.290 348 G HA3 0.655 4.614 3.960 -0.001 0.000 0.290 348 G C -1.004 174.210 174.900 0.523 0.000 1.425 348 G CA -0.875 44.553 45.100 0.548 0.000 0.822 348 G HN 0.694 nan 8.290 nan 0.000 0.482 349 L N 1.429 123.030 121.223 0.629 0.000 2.418 349 L HA 0.294 4.634 4.340 -0.001 0.000 0.265 349 L C 0.836 177.938 176.870 0.387 0.000 1.143 349 L CA -1.014 54.070 54.840 0.406 0.000 0.809 349 L CB 0.886 43.124 42.059 0.299 0.000 1.124 349 L HN 0.762 nan 8.230 nan 0.000 0.456 350 D N 1.456 122.025 120.400 0.282 0.000 2.372 350 D HA -0.034 4.606 4.640 -0.001 0.000 0.243 350 D C 1.136 177.559 176.300 0.204 0.000 1.297 350 D CA 0.058 54.228 54.000 0.284 0.000 0.958 350 D CB 0.870 41.853 40.800 0.305 0.000 1.114 350 D HN 0.624 nan 8.370 nan 0.000 0.496 351 G N -0.777 108.098 108.800 0.125 0.000 2.448 351 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 351 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 351 G C 1.501 176.306 174.900 -0.158 0.000 1.127 351 G CA 1.230 46.309 45.100 -0.034 0.000 0.766 351 G HN 0.595 nan 8.290 nan 0.000 0.552 352 S N -1.179 114.514 115.700 -0.011 0.000 2.562 352 S HA 0.047 4.516 4.470 -0.001 0.000 0.221 352 S C 1.025 175.670 174.600 0.075 0.000 0.975 352 S CA 0.802 59.007 58.200 0.007 0.000 0.918 352 S CB -0.505 62.776 63.200 0.136 0.000 0.772 352 S HN 0.674 nan 8.310 nan 0.000 0.531 353 H N -0.449 118.642 119.070 0.036 0.000 3.080 353 H HA -0.160 4.396 4.556 -0.001 0.000 0.254 353 H C 1.354 176.746 175.328 0.106 0.000 1.179 353 H CA 0.840 56.878 56.048 -0.017 0.000 1.144 353 H CB -1.016 28.578 29.762 -0.279 0.000 1.261 353 H HN 0.501 nan 8.280 nan 0.000 0.333 354 R N 0.095 120.635 120.500 0.067 0.000 2.146 354 R HA 0.101 4.441 4.340 -0.001 0.000 0.206 354 R C -0.265 175.697 176.300 -0.563 0.000 1.049 354 R CA 0.522 56.302 56.100 -0.533 0.000 1.029 354 R CB 0.561 30.280 30.300 -0.968 0.000 0.949 354 R HN 0.150 nan 8.270 nan 0.000 0.471 355 Y N -0.178 120.122 120.300 0.001 0.000 2.341 355 Y HA 0.289 4.839 4.550 -0.001 0.000 0.337 355 Y C -0.704 175.201 175.900 0.009 0.000 1.014 355 Y CA -1.317 56.759 58.100 -0.040 0.000 1.111 355 Y CB 1.231 39.687 38.460 -0.008 0.000 1.194 355 Y HN -0.086 nan 8.280 nan 0.000 0.462 356 F N 5.135 125.036 119.950 -0.082 0.000 2.410 356 F HA 0.611 5.137 4.527 -0.001 0.000 0.349 356 F C -0.878 174.767 175.800 -0.259 0.000 1.117 356 F CA -1.808 56.114 58.000 -0.129 0.000 1.104 356 F CB 0.243 39.174 39.000 -0.116 0.000 1.122 356 F HN 0.333 nan 8.300 nan 0.000 0.483 357 I N 5.803 125.928 120.570 -0.742 0.000 2.382 357 I HA 0.330 4.499 4.170 -0.001 0.000 0.286 357 I C -0.238 175.221 176.117 -1.096 0.000 1.002 357 I CA -0.421 60.279 61.300 -0.999 0.000 1.135 357 I CB 1.853 39.046 38.000 -1.345 0.000 1.288 357 I HN 0.578 nan 8.210 nan 0.000 0.448 358 T N 4.667 118.672 114.554 -0.916 0.000 2.912 358 T HA 0.721 5.071 4.350 -0.001 0.000 0.299 358 T C -0.847 173.674 174.700 -0.299 0.000 1.052 358 T CA -0.492 61.225 62.100 -0.639 0.000 0.996 358 T CB 1.485 69.827 68.868 -0.875 0.000 1.070 358 T HN 0.609 nan 8.240 nan 0.000 0.465 359 A N 2.783 125.540 122.820 -0.106 0.000 2.309 359 A HA 0.698 5.017 4.320 -0.001 0.000 0.290 359 A C 0.623 178.218 177.584 0.018 0.000 1.206 359 A CA -0.277 51.752 52.037 -0.014 0.000 0.850 359 A CB -0.013 19.014 19.000 0.044 0.000 1.118 359 A HN 1.175 nan 8.150 nan 0.000 0.523 360 A N 3.598 126.428 122.820 0.016 0.000 2.910 360 A HA 0.364 4.683 4.320 -0.001 0.000 0.316 360 A C 1.065 178.719 177.584 0.117 0.000 1.493 360 A CA -0.312 51.768 52.037 0.071 0.000 1.150 360 A CB -0.722 18.296 19.000 0.030 0.000 1.159 360 A HN 0.974 nan 8.150 nan 0.000 0.526 361 N N 2.515 121.294 118.700 0.132 0.000 2.120 361 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 361 N C 1.407 176.955 175.510 0.063 0.000 1.024 361 N CA 1.946 55.051 53.050 0.092 0.000 0.852 361 N CB -0.510 38.026 38.487 0.083 0.000 1.003 361 N HN 0.454 nan 8.380 nan 0.000 0.424 362 A N 0.075 122.918 122.820 0.040 0.000 2.121 362 A HA 0.032 4.352 4.320 -0.001 0.000 0.218 362 A C 1.968 179.559 177.584 0.012 0.000 1.154 362 A CA 0.754 52.746 52.037 -0.074 0.000 0.679 362 A CB -0.365 18.390 19.000 -0.407 0.000 0.795 362 A HN 0.361 nan 8.150 nan 0.000 0.458 363 R N -0.781 119.782 120.500 0.106 0.000 2.468 363 R HA 0.101 4.440 4.340 -0.001 0.000 0.280 363 R C -0.317 176.032 176.300 0.081 0.000 0.963 363 R CA 0.024 56.189 56.100 0.108 0.000 1.083 363 R CB 0.206 30.605 30.300 0.165 0.000 1.200 363 R HN 0.437 nan 8.270 nan 0.000 0.541 364 N N 1.537 120.284 118.700 0.079 0.000 2.725 364 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 364 N C -0.968 174.591 175.510 0.081 0.000 1.103 364 N CA 1.320 54.425 53.050 0.091 0.000 0.707 364 N CB -0.629 37.906 38.487 0.079 0.000 1.043 364 N HN 0.177 nan 8.380 nan 0.000 0.553 365 K N 0.441 120.876 120.400 0.058 0.000 2.259 365 K HA 0.553 4.872 4.320 -0.001 0.000 0.249 365 K C 0.515 177.111 176.600 -0.006 0.000 0.942 365 K CA -0.585 55.716 56.287 0.024 0.000 0.816 365 K CB 1.783 34.285 32.500 0.002 0.000 1.155 365 K HN 0.056 nan 8.250 nan 0.000 0.428 366 L N 1.817 123.021 121.223 -0.032 0.000 2.296 366 L HA 0.430 4.770 4.340 -0.001 0.000 0.286 366 L C -0.328 176.432 176.870 -0.184 0.000 1.023 366 L CA -1.187 53.589 54.840 -0.105 0.000 0.812 366 L CB 1.650 43.663 42.059 -0.077 0.000 1.223 366 L HN 0.107 nan 8.230 nan 0.000 0.421 367 V N 4.235 123.985 119.914 -0.273 0.000 2.435 367 V HA 0.428 4.547 4.120 -0.001 0.000 0.290 367 V C -0.041 175.786 176.094 -0.444 0.000 1.030 367 V CA -0.609 61.501 62.300 -0.316 0.000 0.881 367 V CB 2.169 33.817 31.823 -0.292 0.000 0.983 367 V HN 0.420 nan 8.190 nan 0.000 0.445 368 V N 5.886 125.522 119.914 -0.464 0.000 2.409 368 V HA 0.521 4.640 4.120 -0.001 0.000 0.291 368 V C -0.454 175.365 176.094 -0.459 0.000 1.020 368 V CA -0.539 61.397 62.300 -0.607 0.000 0.848 368 V CB 1.707 32.912 31.823 -1.031 0.000 0.990 368 V HN 0.567 nan 8.190 nan 0.000 0.430 369 I N 3.244 123.637 120.570 -0.295 0.000 2.441 369 I HA 0.405 4.574 4.170 -0.001 0.000 0.295 369 I C -0.144 175.933 176.117 -0.067 0.000 0.994 369 I CA -0.627 60.588 61.300 -0.141 0.000 1.144 369 I CB 1.800 39.797 38.000 -0.005 0.000 1.314 369 I HN 0.592 nan 8.210 nan 0.000 0.445 370 D N 4.123 124.484 120.400 -0.064 0.000 2.365 370 D HA 0.082 4.722 4.640 -0.001 0.000 0.237 370 D C 1.286 177.454 176.300 -0.221 0.000 1.190 370 D CA -0.080 53.840 54.000 -0.133 0.000 0.867 370 D CB 1.127 41.910 40.800 -0.029 0.000 1.050 370 D HN 0.697 nan 8.370 nan 0.000 0.491 371 T N 1.127 115.495 114.554 -0.309 0.000 3.035 371 T HA -0.101 4.249 4.350 -0.001 0.000 0.268 371 T C 1.586 176.142 174.700 -0.240 0.000 1.109 371 T CA 0.764 62.725 62.100 -0.230 0.000 1.119 371 T CB 0.108 68.874 68.868 -0.170 0.000 0.900 371 T HN 0.370 nan 8.240 nan 0.000 0.503 372 K N 0.683 120.857 120.400 -0.376 0.000 2.044 372 K HA -0.027 4.292 4.320 -0.001 0.000 0.204 372 K C 2.032 178.554 176.600 -0.131 0.000 1.049 372 K CA 1.065 57.208 56.287 -0.240 0.000 0.945 372 K CB 0.105 32.396 32.500 -0.347 0.000 0.724 372 K HN 0.173 nan 8.250 nan 0.000 0.440 373 E N -0.391 119.726 120.200 -0.138 0.000 2.442 373 E HA 0.040 4.389 4.350 -0.001 0.000 0.195 373 E C 0.572 177.124 176.600 -0.081 0.000 1.030 373 E CA 0.742 57.093 56.400 -0.082 0.000 0.869 373 E CB 0.560 30.226 29.700 -0.056 0.000 0.857 373 E HN 0.577 nan 8.360 nan 0.000 0.505 374 G N 2.016 110.755 108.800 -0.102 0.000 2.298 374 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.287 374 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.287 374 G C -0.076 174.777 174.900 -0.079 0.000 1.075 374 G CA 0.806 45.850 45.100 -0.094 0.000 0.960 374 G HN 0.182 nan 8.290 nan 0.000 0.502 375 K N -1.233 119.120 120.400 -0.080 0.000 2.532 375 K HA 0.570 4.889 4.320 -0.001 0.000 0.265 375 K C -0.169 176.375 176.600 -0.093 0.000 0.948 375 K CA -1.128 55.114 56.287 -0.074 0.000 0.842 375 K CB 2.282 34.748 32.500 -0.057 0.000 1.392 375 K HN 0.182 nan 8.250 nan 0.000 0.436 376 L N 2.637 123.798 121.223 -0.104 0.000 2.453 376 L HA 0.061 4.400 4.340 -0.001 0.000 0.272 376 L C 0.662 177.438 176.870 -0.157 0.000 1.182 376 L CA 0.123 54.876 54.840 -0.146 0.000 0.858 376 L CB 0.779 42.753 42.059 -0.141 0.000 1.120 376 L HN 0.649 nan 8.230 nan 0.000 0.474 377 V N 1.382 121.149 119.914 -0.246 0.000 3.612 377 V HA 0.705 4.825 4.120 -0.001 0.000 0.268 377 V C 0.393 176.299 176.094 -0.313 0.000 1.365 377 V CA 0.485 62.626 62.300 -0.265 0.000 1.044 377 V CB -0.275 31.359 31.823 -0.316 0.000 0.820 377 V HN 0.857 nan 8.190 nan 0.000 0.444 378 A N 0.072 122.676 122.820 -0.361 0.000 2.599 378 A HA 0.841 5.160 4.320 -0.001 0.000 0.294 378 A C -1.528 175.921 177.584 -0.224 0.000 1.055 378 A CA -0.472 51.411 52.037 -0.257 0.000 0.683 378 A CB 1.408 20.250 19.000 -0.264 0.000 1.278 378 A HN 0.317 nan 8.150 nan 0.000 0.412 379 I N 1.455 121.943 120.570 -0.137 0.000 2.500 379 I HA 0.443 4.613 4.170 -0.001 0.000 0.286 379 I C -1.013 175.069 176.117 -0.059 0.000 1.063 379 I CA -0.364 60.867 61.300 -0.116 0.000 1.062 379 I CB 2.016 39.954 38.000 -0.103 0.000 1.223 379 I HN 0.524 nan 8.210 nan 0.000 0.435 380 E N 4.550 124.722 120.200 -0.047 0.000 2.272 380 E HA 0.255 4.604 4.350 -0.001 0.000 0.269 380 E C -1.341 175.264 176.600 0.007 0.000 0.877 380 E CA -0.673 55.721 56.400 -0.009 0.000 0.755 380 E CB 2.967 32.673 29.700 0.009 0.000 1.192 380 E HN 0.481 nan 8.360 nan 0.000 0.422 381 D N 1.385 121.796 120.400 0.018 0.000 2.389 381 D HA 0.008 4.648 4.640 -0.001 0.000 0.247 381 D C 0.999 177.327 176.300 0.047 0.000 1.128 381 D CA 0.244 54.265 54.000 0.034 0.000 0.884 381 D CB 1.165 41.981 40.800 0.027 0.000 1.194 381 D HN 0.434 nan 8.370 nan 0.000 0.441 382 T N 0.589 115.195 114.554 0.086 0.000 3.085 382 T HA 0.164 4.514 4.350 -0.001 0.000 0.263 382 T C 1.493 176.225 174.700 0.053 0.000 1.127 382 T CA 0.712 62.882 62.100 0.117 0.000 1.103 382 T CB 0.097 69.142 68.868 0.295 0.000 0.921 382 T HN 0.658 nan 8.240 nan 0.000 0.510 383 G N 0.354 109.164 108.800 0.017 0.000 2.205 383 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.261 383 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.261 383 G C 0.393 175.227 174.900 -0.110 0.000 0.980 383 G CA -0.050 45.030 45.100 -0.033 0.000 0.632 383 G HN 1.091 nan 8.290 nan 0.000 0.533 384 G N -1.261 107.425 108.800 -0.189 0.000 2.597 384 G HA2 0.609 4.568 3.960 -0.001 0.000 0.317 384 G HA3 0.609 4.568 3.960 -0.001 0.000 0.317 384 G C -0.645 174.152 174.900 -0.173 0.000 1.230 384 G CA -0.431 44.378 45.100 -0.485 0.000 0.996 384 G HN 0.196 nan 8.290 nan 0.000 0.490 385 Q N 0.831 120.548 119.800 -0.139 0.000 2.372 385 Q HA 0.401 4.741 4.340 -0.001 0.000 0.259 385 Q C -0.455 175.646 176.000 0.167 0.000 0.993 385 Q CA -0.183 55.638 55.803 0.030 0.000 0.854 385 Q CB 1.052 29.784 28.738 -0.011 0.000 1.231 385 Q HN 0.714 nan 8.270 nan 0.000 0.462 386 T N 2.339 117.000 114.554 0.178 0.000 3.460 386 T HA -0.086 4.263 4.350 -0.001 0.000 0.416 386 T C -2.443 172.344 174.700 0.146 0.000 0.766 386 T CA -0.289 61.890 62.100 0.132 0.000 2.180 386 T CB -1.116 67.786 68.868 0.056 0.000 1.712 386 T HN 0.441 nan 8.240 nan 0.000 0.723 387 P HA 0.117 nan 4.420 nan 0.000 0.268 387 P C -0.255 177.017 177.300 -0.046 0.000 1.204 387 P CA 0.291 63.239 63.100 -0.253 0.000 0.768 387 P CB 0.527 32.088 31.700 -0.232 0.000 0.842 388 H N 5.330 124.290 119.070 -0.183 0.000 2.808 388 H HA 0.221 4.777 4.556 -0.001 0.000 0.268 388 H C -2.229 173.022 175.328 -0.128 0.000 1.306 388 H CA -1.836 54.154 56.048 -0.098 0.000 1.565 388 H CB 1.626 31.311 29.762 -0.128 0.000 1.632 388 H HN 0.204 nan 8.280 nan 0.000 0.525 389 P HA 0.108 nan 4.420 nan 0.000 0.235 389 P C 1.036 178.319 177.300 -0.030 0.000 1.177 389 P CA 1.374 64.400 63.100 -0.122 0.000 0.785 389 P CB 1.211 32.931 31.700 0.033 0.000 0.885 390 G N 1.866 110.604 108.800 -0.105 0.000 2.556 390 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.283 390 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.283 390 G C 0.912 175.891 174.900 0.131 0.000 1.177 390 G CA 0.352 45.583 45.100 0.219 0.000 0.978 390 G HN 0.268 nan 8.290 nan 0.000 0.554 391 R N 1.629 122.165 120.500 0.060 0.000 2.300 391 R HA 0.437 4.776 4.340 -0.001 0.000 0.199 391 R C 1.489 177.839 176.300 0.083 0.000 0.920 391 R CA 1.208 57.233 56.100 -0.125 0.000 1.046 391 R CB -0.100 29.728 30.300 -0.786 0.000 0.984 391 R HN 2.048 nan 8.270 nan 0.000 0.493 392 G N 0.416 109.233 108.800 0.028 0.000 2.681 392 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.220 392 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.220 392 G C -1.027 173.790 174.900 -0.138 0.000 1.353 392 G CA -0.507 44.395 45.100 -0.331 0.000 0.872 392 G HN 0.375 nan 8.290 nan 0.000 0.557 393 A N 0.136 122.742 122.820 -0.357 0.000 2.385 393 A HA 0.724 5.044 4.320 -0.001 0.000 0.290 393 A C -0.292 177.391 177.584 0.165 0.000 1.094 393 A CA -0.488 51.599 52.037 0.084 0.000 0.729 393 A CB 0.966 20.073 19.000 0.179 0.000 1.194 393 A HN 0.789 nan 8.150 nan 0.000 0.442 394 N N 1.751 120.644 118.700 0.321 0.000 2.473 394 N HA 0.793 5.532 4.740 -0.001 0.000 0.291 394 N C -0.934 174.782 175.510 0.343 0.000 1.083 394 N CA 0.280 53.505 53.050 0.291 0.000 0.951 394 N CB 1.598 40.245 38.487 0.266 0.000 1.164 394 N HN 0.662 nan 8.380 nan 0.000 0.480 395 F N -2.306 117.719 119.950 0.124 0.000 2.741 395 F HA 0.426 4.952 4.527 -0.001 0.000 0.311 395 F C -1.261 174.592 175.800 0.089 0.000 1.149 395 F CA -1.243 56.811 58.000 0.090 0.000 0.930 395 F CB 0.546 39.605 39.000 0.098 0.000 1.312 395 F HN -0.005 nan 8.300 nan 0.000 0.450 396 V N 2.929 122.987 119.914 0.241 0.000 2.339 396 V HA 0.163 4.282 4.120 -0.001 0.000 0.261 396 V C 0.221 176.472 176.094 0.262 0.000 1.058 396 V CA -0.324 62.053 62.300 0.129 0.000 0.897 396 V CB -0.084 31.794 31.823 0.091 0.000 1.052 396 V HN 0.849 nan 8.190 nan 0.000 0.480 397 H N 8.405 127.525 119.070 0.084 0.000 2.848 397 H HA 0.129 4.684 4.556 -0.001 0.000 0.341 397 H C -1.741 173.638 175.328 0.084 0.000 1.060 397 H CA -1.532 54.646 56.048 0.217 0.000 1.444 397 H CB 1.984 31.861 29.762 0.192 0.000 1.446 397 H HN 0.334 nan 8.280 nan 0.000 0.583 398 P HA -0.139 nan 4.420 nan 0.000 0.218 398 P C 1.211 178.536 177.300 0.041 0.000 1.148 398 P CA 2.269 65.340 63.100 -0.048 0.000 0.822 398 P CB 0.249 31.862 31.700 -0.145 0.000 0.784 399 T N -6.360 108.284 114.554 0.149 0.000 2.978 399 T HA 0.131 4.480 4.350 -0.001 0.000 0.248 399 T C 1.318 176.013 174.700 -0.007 0.000 1.018 399 T CA 0.041 62.145 62.100 0.006 0.000 1.026 399 T CB -0.764 67.999 68.868 -0.176 0.000 1.032 399 T HN -0.168 nan 8.240 nan 0.000 0.485 400 F N 2.683 122.716 119.950 0.139 0.000 2.664 400 F HA 0.533 5.059 4.527 -0.001 0.000 0.296 400 F C 1.940 177.529 175.800 -0.352 0.000 1.125 400 F CA -0.022 57.879 58.000 -0.164 0.000 1.444 400 F CB -0.571 38.172 39.000 -0.429 0.000 1.114 400 F HN 0.606 nan 8.300 nan 0.000 0.576 401 G N -0.127 108.571 108.800 -0.171 0.000 2.660 401 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.215 401 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.215 401 G C -2.828 171.889 174.900 -0.304 0.000 1.345 401 G CA -1.338 43.411 45.100 -0.585 0.000 0.877 401 G HN -0.051 nan 8.290 nan 0.000 0.549 402 P HA 0.379 nan 4.420 nan 0.000 0.261 402 P C 0.268 177.429 177.300 -0.232 0.000 1.183 402 P CA 0.738 63.727 63.100 -0.186 0.000 0.761 402 P CB 0.839 32.467 31.700 -0.120 0.000 0.785 403 V N 1.129 120.883 119.914 -0.267 0.000 3.130 403 V HA 0.749 4.868 4.120 -0.001 0.000 0.310 403 V C -1.702 174.323 176.094 -0.115 0.000 1.158 403 V CA -1.242 60.903 62.300 -0.258 0.000 1.029 403 V CB 2.433 34.025 31.823 -0.386 0.000 1.057 403 V HN 0.580 nan 8.190 nan 0.000 0.436 404 W N 1.800 123.001 121.300 -0.166 0.000 2.785 404 W HA 0.866 5.526 4.660 -0.001 0.000 0.333 404 W C -0.447 176.076 176.519 0.006 0.000 1.062 404 W CA -0.194 57.140 57.345 -0.018 0.000 1.233 404 W CB 1.891 31.397 29.460 0.077 0.000 1.413 404 W HN 1.042 nan 8.180 nan 0.000 0.489 405 A N 3.435 126.071 122.820 -0.306 0.000 2.355 405 A HA 0.795 5.115 4.320 -0.001 0.000 0.324 405 A C -0.980 176.151 177.584 -0.754 0.000 1.117 405 A CA -0.541 51.316 52.037 -0.300 0.000 0.785 405 A CB 1.924 20.939 19.000 0.024 0.000 1.254 405 A HN 0.519 nan 8.150 nan 0.000 0.453 406 T N 0.043 114.323 114.554 -0.457 0.000 2.909 406 T HA 0.656 5.006 4.350 -0.001 0.000 0.299 406 T C 0.077 174.628 174.700 -0.249 0.000 1.073 406 T CA 0.187 62.032 62.100 -0.424 0.000 0.999 406 T CB 1.111 69.772 68.868 -0.344 0.000 1.098 406 T HN 1.424 nan 8.240 nan 0.000 0.477 407 S N 2.551 118.135 115.700 -0.193 0.000 2.745 407 S HA 0.779 5.248 4.470 -0.001 0.000 0.292 407 S C -0.941 173.527 174.600 -0.220 0.000 1.127 407 S CA -0.582 57.571 58.200 -0.078 0.000 1.007 407 S CB 0.787 63.997 63.200 0.016 0.000 1.165 407 S HN 0.829 nan 8.310 nan 0.000 0.544 408 H N -0.920 118.142 119.070 -0.013 0.000 2.768 408 H HA 0.478 5.034 4.556 -0.001 0.000 0.371 408 H C 0.383 175.703 175.328 -0.014 0.000 1.151 408 H CA -0.749 55.300 56.048 0.001 0.000 1.165 408 H CB 1.469 31.224 29.762 -0.012 0.000 1.722 408 H HN 0.490 nan 8.280 nan 0.000 0.543 409 M N 0.767 120.421 119.600 0.089 0.000 2.288 409 M HA 0.056 4.535 4.480 -0.001 0.000 0.266 409 M C 1.828 178.143 176.300 0.024 0.000 1.072 409 M CA 1.461 56.766 55.300 0.008 0.000 1.132 409 M CB 0.187 32.757 32.600 -0.050 0.000 1.386 409 M HN 0.846 nan 8.290 nan 0.000 0.432 410 G N 0.489 109.323 108.800 0.056 0.000 2.939 410 G HA2 0.027 3.986 3.960 -0.001 0.000 0.210 410 G HA3 0.027 3.986 3.960 -0.001 0.000 0.210 410 G C -0.195 174.707 174.900 0.004 0.000 1.160 410 G CA 0.201 45.313 45.100 0.020 0.000 0.770 410 G HN 0.544 nan 8.290 nan 0.000 0.543 411 D N -1.822 118.586 120.400 0.013 0.000 2.692 411 D HA 0.176 4.815 4.640 -0.001 0.000 0.303 411 D C -0.222 176.079 176.300 0.001 0.000 1.278 411 D CA -0.490 53.497 54.000 -0.022 0.000 0.852 411 D CB 0.185 40.939 40.800 -0.077 0.000 1.375 411 D HN -0.052 nan 8.370 nan 0.000 0.453 412 D N -0.939 119.459 120.400 -0.003 0.000 2.328 412 D HA 0.069 4.708 4.640 -0.001 0.000 0.226 412 D C 0.085 176.399 176.300 0.022 0.000 1.066 412 D CA -0.121 53.892 54.000 0.022 0.000 0.861 412 D CB -0.474 40.350 40.800 0.041 0.000 0.912 412 D HN 0.393 nan 8.370 nan 0.000 0.521 413 S N -0.607 115.073 115.700 -0.034 0.000 2.584 413 S HA 0.476 4.946 4.470 -0.001 0.000 0.273 413 S C -0.046 174.560 174.600 0.010 0.000 1.311 413 S CA -0.847 57.305 58.200 -0.079 0.000 1.034 413 S CB 1.796 64.859 63.200 -0.229 0.000 0.939 413 S HN -0.023 nan 8.310 nan 0.000 0.513 414 V N 2.014 121.790 119.914 -0.230 0.000 2.448 414 V HA 0.750 4.870 4.120 -0.001 0.000 0.295 414 V C 0.287 176.098 176.094 -0.472 0.000 1.025 414 V CA -0.501 61.572 62.300 -0.377 0.000 0.859 414 V CB 0.993 32.379 31.823 -0.729 0.000 0.988 414 V HN 1.204 nan 8.190 nan 0.000 0.431 415 A N 6.120 128.834 122.820 -0.177 0.000 2.337 415 A HA 0.925 5.244 4.320 -0.001 0.000 0.329 415 A C -0.930 176.611 177.584 -0.073 0.000 1.146 415 A CA -0.595 51.380 52.037 -0.104 0.000 0.800 415 A CB 1.023 20.068 19.000 0.076 0.000 1.220 415 A HN 0.789 nan 8.150 nan 0.000 0.472 416 L N 2.800 123.992 121.223 -0.050 0.000 2.322 416 L HA 0.588 4.927 4.340 -0.001 0.000 0.281 416 L C -0.501 176.342 176.870 -0.046 0.000 1.014 416 L CA -0.345 54.485 54.840 -0.017 0.000 0.815 416 L CB 1.587 43.644 42.059 -0.002 0.000 1.247 416 L HN 0.711 nan 8.230 nan 0.000 0.421 417 I N 1.433 122.025 120.570 0.037 0.000 2.433 417 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 417 I C 0.572 176.638 176.117 -0.086 0.000 1.001 417 I CA -0.357 60.952 61.300 0.014 0.000 1.119 417 I CB 1.785 39.879 38.000 0.156 0.000 1.289 417 I HN 0.662 nan 8.210 nan 0.000 0.438 418 G N 3.222 111.885 108.800 -0.229 0.000 2.398 418 G HA2 0.298 4.257 3.960 -0.001 0.000 0.246 418 G HA3 0.298 4.257 3.960 -0.001 0.000 0.246 418 G C 0.469 175.016 174.900 -0.589 0.000 1.289 418 G CA 0.145 45.025 45.100 -0.366 0.000 0.869 418 G HN 0.737 nan 8.290 nan 0.000 0.543 419 T N -1.308 112.909 114.554 -0.562 0.000 3.252 419 T HA 0.231 4.581 4.350 -0.001 0.000 0.286 419 T C -0.108 174.199 174.700 -0.656 0.000 1.013 419 T CA -0.374 61.277 62.100 -0.748 0.000 0.914 419 T CB 0.566 69.349 68.868 -0.143 0.000 1.131 419 T HN 0.356 nan 8.240 nan 0.000 0.529 420 D N 2.154 122.189 120.400 -0.609 0.000 2.443 420 D HA 0.328 4.967 4.640 -0.001 0.000 0.281 420 D C -1.648 174.472 176.300 -0.299 0.000 1.210 420 D CA -2.351 51.474 54.000 -0.291 0.000 0.875 420 D CB 1.760 42.518 40.800 -0.070 0.000 1.125 420 D HN 0.024 nan 8.370 nan 0.000 0.503 421 P HA -0.119 nan 4.420 nan 0.000 0.218 421 P C 0.950 178.201 177.300 -0.081 0.000 1.149 421 P CA 0.987 63.940 63.100 -0.245 0.000 0.817 421 P CB 0.732 32.358 31.700 -0.123 0.000 0.785 422 E N -0.507 119.681 120.200 -0.021 0.000 2.086 422 E HA 0.002 4.351 4.350 -0.001 0.000 0.190 422 E C 2.303 178.888 176.600 -0.025 0.000 0.975 422 E CA 1.117 57.518 56.400 0.002 0.000 0.813 422 E CB -0.522 29.202 29.700 0.040 0.000 0.768 422 E HN 0.274 nan 8.360 nan 0.000 0.457 423 G N -0.289 108.501 108.800 -0.017 0.000 2.595 423 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.213 423 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.213 423 G C 0.251 175.017 174.900 -0.225 0.000 1.141 423 G CA 0.087 45.148 45.100 -0.065 0.000 0.806 423 G HN 0.159 nan 8.290 nan 0.000 0.530 424 H N -0.228 118.787 119.070 -0.092 0.000 2.439 424 H HA 0.310 4.865 4.556 -0.001 0.000 0.228 424 H C -1.852 173.393 175.328 -0.139 0.000 1.423 424 H CA -1.332 54.660 56.048 -0.094 0.000 1.386 424 H CB 1.768 31.475 29.762 -0.092 0.000 1.641 424 H HN 0.067 nan 8.280 nan 0.000 0.508 425 P HA -0.165 nan 4.420 nan 0.000 0.215 425 P C 1.175 178.426 177.300 -0.081 0.000 1.157 425 P CA 1.212 64.265 63.100 -0.078 0.000 0.868 425 P CB 0.539 32.207 31.700 -0.053 0.000 0.788 426 D N -1.446 118.925 120.400 -0.047 0.000 2.219 426 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 426 D C 1.396 177.653 176.300 -0.072 0.000 0.970 426 D CA 0.864 54.838 54.000 -0.043 0.000 0.851 426 D CB -0.621 40.170 40.800 -0.015 0.000 0.943 426 D HN 0.090 nan 8.370 nan 0.000 0.488 427 N N 0.244 118.893 118.700 -0.084 0.000 2.463 427 N HA 0.055 4.794 4.740 -0.001 0.000 0.181 427 N C 0.187 175.533 175.510 -0.274 0.000 1.078 427 N CA 0.071 53.029 53.050 -0.152 0.000 0.902 427 N CB 0.051 38.472 38.487 -0.109 0.000 0.970 427 N HN 0.011 nan 8.380 nan 0.000 0.451 428 A N 0.019 122.624 122.820 -0.357 0.000 2.492 428 A HA 0.225 4.545 4.320 -0.001 0.000 0.254 428 A C -0.125 177.112 177.584 -0.578 0.000 1.091 428 A CA -0.247 51.344 52.037 -0.743 0.000 0.768 428 A CB -0.596 17.870 19.000 -0.890 0.000 1.028 428 A HN 0.517 nan 8.150 nan 0.000 0.498 429 W N 0.265 121.464 121.300 -0.169 0.000 3.834 429 W HA -0.209 4.451 4.660 -0.001 0.000 0.320 429 W C 0.345 176.787 176.519 -0.128 0.000 1.201 429 W CA 0.751 57.998 57.345 -0.163 0.000 0.701 429 W CB -1.595 27.759 29.460 -0.175 0.000 2.264 429 W HN 0.655 nan 8.180 nan 0.000 1.413 430 K N 0.633 121.019 120.400 -0.024 0.000 2.259 430 K HA 0.450 4.770 4.320 -0.001 0.000 0.249 430 K C 0.348 176.892 176.600 -0.093 0.000 0.942 430 K CA -1.251 55.004 56.287 -0.053 0.000 0.816 430 K CB 1.541 33.982 32.500 -0.098 0.000 1.155 430 K HN -0.243 nan 8.250 nan 0.000 0.428 431 I N 4.942 125.469 120.570 -0.072 0.000 2.494 431 I HA -0.034 4.135 4.170 -0.001 0.000 0.289 431 I C 1.183 177.189 176.117 -0.185 0.000 1.106 431 I CA 0.505 61.750 61.300 -0.092 0.000 1.369 431 I CB -0.134 37.844 38.000 -0.037 0.000 1.410 431 I HN 0.617 nan 8.210 nan 0.000 0.523 432 L N 3.913 124.937 121.223 -0.331 0.000 2.416 432 L HA 0.186 4.526 4.340 -0.001 0.000 0.216 432 L C 0.359 176.948 176.870 -0.467 0.000 1.098 432 L CA 0.655 55.118 54.840 -0.628 0.000 0.840 432 L CB -0.039 41.246 42.059 -1.289 0.000 0.981 432 L HN 0.569 nan 8.230 nan 0.000 0.462 433 D N -1.547 118.733 120.400 -0.200 0.000 2.663 433 D HA 0.344 4.984 4.640 -0.001 0.000 0.233 433 D C -1.551 174.778 176.300 0.048 0.000 1.240 433 D CA -0.136 53.903 54.000 0.065 0.000 0.774 433 D CB 2.260 43.255 40.800 0.327 0.000 1.443 433 D HN -0.240 nan 8.370 nan 0.000 0.441 434 S N 1.326 117.084 115.700 0.097 0.000 2.572 434 S HA 0.833 5.302 4.470 -0.001 0.000 0.274 434 S C -1.683 172.966 174.600 0.081 0.000 1.150 434 S CA -0.634 57.526 58.200 -0.067 0.000 0.944 434 S CB 0.178 63.350 63.200 -0.046 0.000 1.071 434 S HN 0.354 nan 8.310 nan 0.000 0.479 435 F N 1.842 121.819 119.950 0.045 0.000 2.693 435 F HA 0.797 5.323 4.527 -0.001 0.000 0.309 435 F C -3.103 172.764 175.800 0.112 0.000 1.129 435 F CA -2.168 55.882 58.000 0.084 0.000 0.948 435 F CB 0.619 39.679 39.000 0.099 0.000 1.315 435 F HN 0.285 nan 8.300 nan 0.000 0.447 436 P HA 0.511 nan 4.420 nan 0.000 0.282 436 P C -0.894 176.694 177.300 0.480 0.000 1.249 436 P CA 0.062 63.358 63.100 0.326 0.000 0.806 436 P CB 1.815 33.690 31.700 0.292 0.000 0.984 437 A N 2.426 125.373 122.820 0.212 0.000 3.944 437 A HA 0.437 4.757 4.320 -0.001 0.000 0.151 437 A C 1.606 178.990 177.584 -0.333 0.000 1.301 437 A CA -0.446 51.518 52.037 -0.121 0.000 1.020 437 A CB -0.595 18.423 19.000 0.029 0.000 1.627 437 A HN 0.440 nan 8.150 nan 0.000 0.661 438 L N -0.472 120.523 121.223 -0.379 0.000 2.093 438 L HA 0.262 4.601 4.340 -0.001 0.000 0.208 438 L C 1.267 178.128 176.870 -0.015 0.000 1.085 438 L CA 1.185 55.921 54.840 -0.173 0.000 0.755 438 L CB -0.442 41.529 42.059 -0.147 0.000 0.904 438 L HN 0.919 nan 8.230 nan 0.000 0.435 439 G N -1.983 106.807 108.800 -0.016 0.000 2.313 439 G HA2 0.348 4.307 3.960 -0.001 0.000 0.296 439 G HA3 0.348 4.307 3.960 -0.001 0.000 0.296 439 G C -0.752 174.151 174.900 0.005 0.000 1.356 439 G CA -0.443 44.663 45.100 0.009 0.000 0.833 439 G HN 0.121 nan 8.290 nan 0.000 0.552 440 G N -1.704 107.099 108.800 0.005 0.000 2.684 440 G HA2 0.561 4.521 3.960 -0.001 0.000 0.255 440 G HA3 0.561 4.521 3.960 -0.001 0.000 0.255 440 G C 1.312 176.211 174.900 -0.002 0.000 1.219 440 G CA 1.232 46.335 45.100 0.005 0.000 0.901 440 G HN 2.392 nan 8.290 nan 0.000 0.548 441 G N -1.577 107.220 108.800 -0.005 0.000 2.132 441 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.234 441 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.234 441 G C 0.586 175.472 174.900 -0.022 0.000 0.989 441 G CA 0.693 45.781 45.100 -0.021 0.000 0.676 441 G HN 1.313 nan 8.290 nan 0.000 0.522 442 S N -0.922 114.772 115.700 -0.010 0.000 2.576 442 S HA 0.638 5.107 4.470 -0.001 0.000 0.276 442 S C 1.563 176.111 174.600 -0.088 0.000 1.339 442 S CA 0.065 58.261 58.200 -0.006 0.000 1.039 442 S CB 0.852 64.069 63.200 0.029 0.000 0.902 442 S HN 0.407 nan 8.310 nan 0.000 0.516 443 L N 2.470 123.621 121.223 -0.120 0.000 2.600 443 L HA 0.452 4.791 4.340 -0.001 0.000 0.213 443 L C -0.785 175.765 176.870 -0.533 0.000 1.045 443 L CA 0.172 54.748 54.840 -0.441 0.000 0.863 443 L CB 0.265 42.002 42.059 -0.536 0.000 1.189 443 L HN 0.519 nan 8.230 nan 0.000 0.484 444 F N -0.143 119.928 119.950 0.202 0.000 2.569 444 F HA 0.500 5.026 4.527 -0.001 0.000 0.312 444 F C -0.440 175.468 175.800 0.180 0.000 1.109 444 F CA -0.687 57.429 58.000 0.192 0.000 0.919 444 F CB 2.241 41.350 39.000 0.182 0.000 1.211 444 F HN -0.289 nan 8.300 nan 0.000 0.446 445 I N 3.035 123.795 120.570 0.318 0.000 2.530 445 I HA 0.664 4.833 4.170 -0.001 0.000 0.297 445 I C -1.269 175.031 176.117 0.305 0.000 1.011 445 I CA -0.617 60.841 61.300 0.264 0.000 1.107 445 I CB 1.568 39.636 38.000 0.113 0.000 1.285 445 I HN 0.594 nan 8.210 nan 0.000 0.436 446 K N 3.767 124.408 120.400 0.401 0.000 2.546 446 K HA 0.656 4.976 4.320 -0.001 0.000 0.264 446 K C -1.158 175.813 176.600 0.618 0.000 0.937 446 K CA -0.433 56.132 56.287 0.464 0.000 0.833 446 K CB 2.176 34.934 32.500 0.430 0.000 1.378 446 K HN 0.652 nan 8.250 nan 0.000 0.432 447 T N 0.497 115.369 114.554 0.531 0.000 2.671 447 T HA 0.479 4.829 4.350 -0.001 0.000 0.300 447 T C -2.140 172.551 174.700 -0.014 0.000 1.238 447 T CA -0.462 61.879 62.100 0.400 0.000 1.020 447 T CB 0.761 69.796 68.868 0.278 0.000 1.503 447 T HN 0.576 nan 8.240 nan 0.000 0.497 448 H N 0.088 118.915 119.070 -0.405 0.000 3.046 448 H HA 0.363 4.918 4.556 -0.001 0.000 0.363 448 H C -2.402 172.805 175.328 -0.200 0.000 1.203 448 H CA -1.547 54.206 56.048 -0.491 0.000 1.169 448 H CB 2.466 31.516 29.762 -1.187 0.000 1.851 448 H HN 0.323 nan 8.280 nan 0.000 0.546 449 P HA -0.076 nan 4.420 nan 0.000 0.221 449 P C 0.590 177.928 177.300 0.064 0.000 1.145 449 P CA 1.035 64.060 63.100 -0.125 0.000 0.795 449 P CB 0.411 31.995 31.700 -0.194 0.000 0.775 450 N N -1.518 117.369 118.700 0.312 0.000 2.336 450 N HA 0.032 4.771 4.740 -0.001 0.000 0.189 450 N C 0.399 175.997 175.510 0.146 0.000 1.113 450 N CA 0.387 53.565 53.050 0.213 0.000 0.858 450 N CB 0.014 38.631 38.487 0.216 0.000 0.970 450 N HN 0.063 nan 8.380 nan 0.000 0.471 451 S N 0.293 116.072 115.700 0.131 0.000 2.593 451 S HA 0.209 4.679 4.470 -0.001 0.000 0.297 451 S C 0.759 175.368 174.600 0.015 0.000 1.112 451 S CA -0.642 57.644 58.200 0.143 0.000 1.043 451 S CB 1.318 64.688 63.200 0.284 0.000 1.054 451 S HN 0.291 nan 8.310 nan 0.000 0.516 452 Q N 1.805 121.505 119.800 -0.165 0.000 2.247 452 Q HA 0.225 4.565 4.340 -0.001 0.000 0.204 452 Q C -1.108 174.616 176.000 -0.459 0.000 0.872 452 Q CA -0.115 55.477 55.803 -0.351 0.000 0.951 452 Q CB -0.003 28.450 28.738 -0.475 0.000 1.099 452 Q HN 0.631 nan 8.270 nan 0.000 0.501 453 Y N 0.613 120.963 120.300 0.083 0.000 2.446 453 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 453 Y C -0.777 175.149 175.900 0.042 0.000 1.055 453 Y CA -1.742 56.354 58.100 -0.007 0.000 1.101 453 Y CB 1.784 40.174 38.460 -0.116 0.000 1.221 453 Y HN 0.064 nan 8.280 nan 0.000 0.460 454 L N 3.767 125.077 121.223 0.145 0.000 2.316 454 L HA 0.528 4.867 4.340 -0.001 0.000 0.280 454 L C -1.908 175.123 176.870 0.267 0.000 1.006 454 L CA -0.796 54.178 54.840 0.224 0.000 0.836 454 L CB 0.150 42.267 42.059 0.098 0.000 1.221 454 L HN 0.449 nan 8.230 nan 0.000 0.418 455 Y N 4.120 124.659 120.300 0.397 0.000 2.330 455 Y HA 0.673 5.222 4.550 -0.001 0.000 0.336 455 Y C -0.162 175.938 175.900 0.334 0.000 1.036 455 Y CA -0.785 57.536 58.100 0.369 0.000 1.125 455 Y CB 1.822 40.565 38.460 0.471 0.000 1.194 455 Y HN 0.266 nan 8.280 nan 0.000 0.469 456 V N 3.697 123.835 119.914 0.373 0.000 2.525 456 V HA 0.268 4.388 4.120 -0.001 0.000 0.299 456 V C -0.661 175.531 176.094 0.163 0.000 1.034 456 V CA -1.078 61.384 62.300 0.269 0.000 0.863 456 V CB 1.399 33.363 31.823 0.236 0.000 0.999 456 V HN 0.813 nan 8.190 nan 0.000 0.423 457 D N 3.950 124.470 120.400 0.201 0.000 2.451 457 D HA 0.703 5.343 4.640 -0.001 0.000 0.259 457 D C 0.262 176.604 176.300 0.071 0.000 1.201 457 D CA -0.452 53.623 54.000 0.125 0.000 1.028 457 D CB 1.699 42.636 40.800 0.230 0.000 1.095 457 D HN 0.715 nan 8.370 nan 0.000 0.539 458 A N -0.665 122.182 122.820 0.045 0.000 3.165 458 A HA 0.306 4.626 4.320 -0.001 0.000 0.212 458 A C 0.984 178.585 177.584 0.029 0.000 0.935 458 A CA -0.414 51.635 52.037 0.019 0.000 1.100 458 A CB -0.639 18.352 19.000 -0.016 0.000 1.260 458 A HN 0.452 nan 8.150 nan 0.000 0.532 459 T N 0.688 115.287 114.554 0.075 0.000 2.685 459 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 459 T C 1.405 176.142 174.700 0.062 0.000 1.034 459 T CA 1.800 63.969 62.100 0.115 0.000 1.149 459 T CB -0.291 68.712 68.868 0.225 0.000 0.860 459 T HN 0.479 nan 8.240 nan 0.000 0.449 460 L N 0.787 122.027 121.223 0.028 0.000 2.611 460 L HA 0.219 4.558 4.340 -0.001 0.000 0.229 460 L C 1.058 177.912 176.870 -0.026 0.000 1.137 460 L CA -0.368 54.468 54.840 -0.008 0.000 0.901 460 L CB -0.451 41.595 42.059 -0.023 0.000 1.098 460 L HN 0.241 nan 8.230 nan 0.000 0.456 461 N N 2.216 120.904 118.700 -0.020 0.000 2.441 461 N HA 0.019 4.759 4.740 -0.001 0.000 0.251 461 N C -1.543 173.945 175.510 -0.035 0.000 1.242 461 N CA -0.878 52.157 53.050 -0.025 0.000 0.898 461 N CB 1.575 40.050 38.487 -0.021 0.000 1.100 461 N HN -0.067 nan 8.380 nan 0.000 0.443 462 P HA 0.011 nan 4.420 nan 0.000 0.229 462 P C -0.342 176.933 177.300 -0.041 0.000 1.160 462 P CA 0.972 64.047 63.100 -0.042 0.000 0.777 462 P CB 0.391 32.068 31.700 -0.038 0.000 0.814 463 E N -0.147 120.032 120.200 -0.035 0.000 2.200 463 E HA 0.309 4.659 4.350 -0.001 0.000 0.283 463 E C 1.112 177.688 176.600 -0.041 0.000 1.015 463 E CA -0.297 56.082 56.400 -0.035 0.000 0.819 463 E CB 1.551 31.235 29.700 -0.027 0.000 1.081 463 E HN -0.044 nan 8.360 nan 0.000 0.397 464 A N 4.377 127.170 122.820 -0.045 0.000 1.940 464 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 464 A C 1.720 179.271 177.584 -0.054 0.000 1.176 464 A CA 1.218 53.225 52.037 -0.051 0.000 0.631 464 A CB -0.144 18.826 19.000 -0.050 0.000 0.814 464 A HN 0.527 nan 8.150 nan 0.000 0.446 465 E N -0.343 119.825 120.200 -0.052 0.000 2.160 465 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 465 E C 1.897 178.458 176.600 -0.065 0.000 0.991 465 E CA 1.184 57.548 56.400 -0.060 0.000 0.810 465 E CB -0.218 29.453 29.700 -0.048 0.000 0.742 465 E HN 0.766 nan 8.360 nan 0.000 0.466 466 I N 0.592 121.131 120.570 -0.050 0.000 2.429 466 I HA -0.169 4.000 4.170 -0.001 0.000 0.247 466 I C 2.484 178.569 176.117 -0.053 0.000 1.099 466 I CA 0.854 62.125 61.300 -0.048 0.000 1.422 466 I CB -0.171 37.812 38.000 -0.029 0.000 1.112 466 I HN 0.014 nan 8.210 nan 0.000 0.430 467 S N 0.693 116.367 115.700 -0.043 0.000 2.447 467 S HA -0.051 4.419 4.470 -0.001 0.000 0.233 467 S C 1.810 176.389 174.600 -0.036 0.000 1.006 467 S CA 0.964 59.146 58.200 -0.030 0.000 0.957 467 S CB -0.654 62.529 63.200 -0.029 0.000 0.773 467 S HN 0.456 nan 8.310 nan 0.000 0.507 468 G N 0.040 108.802 108.800 -0.063 0.000 3.284 468 G HA2 0.490 4.450 3.960 -0.001 0.000 0.236 468 G HA3 0.490 4.450 3.960 -0.001 0.000 0.236 468 G C 0.007 174.820 174.900 -0.145 0.000 1.158 468 G CA -0.269 44.781 45.100 -0.082 0.000 0.774 468 G HN 0.472 nan 8.290 nan 0.000 0.545 469 S N -1.495 114.112 115.700 -0.155 0.000 2.667 469 S HA 0.742 5.212 4.470 -0.001 0.000 0.292 469 S C -1.012 173.450 174.600 -0.230 0.000 1.126 469 S CA -0.513 57.552 58.200 -0.225 0.000 0.881 469 S CB 2.628 65.714 63.200 -0.190 0.000 1.132 469 S HN -0.038 nan 8.310 nan 0.000 0.492 470 V N 0.977 120.719 119.914 -0.288 0.000 2.789 470 V HA 0.791 4.911 4.120 -0.001 0.000 0.311 470 V C -0.281 175.699 176.094 -0.190 0.000 1.073 470 V CA -0.821 61.328 62.300 -0.252 0.000 0.921 470 V CB 1.805 33.361 31.823 -0.445 0.000 1.009 470 V HN 1.035 nan 8.190 nan 0.000 0.426 471 A N 3.555 126.264 122.820 -0.186 0.000 2.310 471 A HA 0.833 5.152 4.320 -0.001 0.000 0.299 471 A C -0.750 176.702 177.584 -0.219 0.000 1.147 471 A CA -0.425 51.419 52.037 -0.322 0.000 0.818 471 A CB 1.086 19.640 19.000 -0.744 0.000 1.096 471 A HN 0.808 nan 8.150 nan 0.000 0.495 472 V N 2.640 122.385 119.914 -0.282 0.000 2.482 472 V HA 0.410 4.530 4.120 -0.001 0.000 0.295 472 V C -1.125 174.813 176.094 -0.260 0.000 1.026 472 V CA -0.262 61.862 62.300 -0.294 0.000 0.856 472 V CB 0.810 32.373 31.823 -0.433 0.000 1.001 472 V HN 0.719 nan 8.190 nan 0.000 0.424 473 F N 1.985 121.954 119.950 0.030 0.000 2.422 473 F HA 0.475 5.002 4.527 -0.001 0.000 0.333 473 F C 0.544 176.414 175.800 0.117 0.000 1.095 473 F CA -0.586 57.466 58.000 0.088 0.000 1.038 473 F CB 1.195 40.246 39.000 0.086 0.000 1.156 473 F HN 0.423 nan 8.300 nan 0.000 0.483 474 D N 3.296 123.867 120.400 0.284 0.000 2.411 474 D HA 0.215 4.854 4.640 -0.001 0.000 0.225 474 D C 1.115 177.413 176.300 -0.002 0.000 1.156 474 D CA 0.131 54.236 54.000 0.175 0.000 0.874 474 D CB 0.512 41.416 40.800 0.175 0.000 1.034 474 D HN 0.499 nan 8.370 nan 0.000 0.502 475 I N 3.154 123.648 120.570 -0.127 0.000 2.264 475 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 475 I C 2.241 178.257 176.117 -0.169 0.000 1.111 475 I CA 0.963 62.133 61.300 -0.216 0.000 1.382 475 I CB 0.005 37.794 38.000 -0.353 0.000 1.060 475 I HN 0.335 nan 8.210 nan 0.000 0.418 476 K N 0.720 121.029 120.400 -0.151 0.000 2.209 476 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 476 K C 1.929 178.470 176.600 -0.099 0.000 1.048 476 K CA 1.340 57.557 56.287 -0.117 0.000 0.940 476 K CB -0.149 32.287 32.500 -0.107 0.000 0.729 476 K HN 0.337 nan 8.250 nan 0.000 0.451 477 A N 0.649 123.421 122.820 -0.079 0.000 2.251 477 A HA 0.118 4.437 4.320 -0.001 0.000 0.209 477 A C 0.744 178.281 177.584 -0.078 0.000 1.187 477 A CA -0.058 51.945 52.037 -0.057 0.000 0.823 477 A CB -0.167 18.823 19.000 -0.017 0.000 0.846 477 A HN 0.134 nan 8.150 nan 0.000 0.486 478 M N 1.705 121.224 119.600 -0.135 0.000 2.219 478 M HA 0.197 4.677 4.480 -0.001 0.000 0.353 478 M C 0.687 176.886 176.300 -0.169 0.000 1.304 478 M CA 0.181 55.384 55.300 -0.163 0.000 1.115 478 M CB 0.821 33.258 32.600 -0.271 0.000 1.664 478 M HN 0.447 nan 8.290 nan 0.000 0.459 479 T N -0.751 113.767 114.554 -0.060 0.000 2.919 479 T HA 0.662 5.011 4.350 -0.001 0.000 0.282 479 T C 0.695 175.368 174.700 -0.044 0.000 1.020 479 T CA -0.696 61.374 62.100 -0.051 0.000 0.994 479 T CB 1.625 70.473 68.868 -0.035 0.000 1.180 479 T HN 0.726 nan 8.240 nan 0.000 0.566 480 G N 0.129 108.852 108.800 -0.128 0.000 3.959 480 G HA2 0.254 4.214 3.960 -0.001 0.000 0.298 480 G HA3 0.254 4.214 3.960 -0.001 0.000 0.298 480 G C 0.450 175.333 174.900 -0.028 0.000 1.211 480 G CA -0.113 44.837 45.100 -0.252 0.000 1.001 480 G HN 0.829 nan 8.290 nan 0.000 0.561 481 D N -1.203 119.207 120.400 0.017 0.000 2.350 481 D HA 0.162 4.802 4.640 -0.001 0.000 0.213 481 D C 1.746 178.092 176.300 0.077 0.000 1.031 481 D CA 0.501 54.526 54.000 0.042 0.000 0.861 481 D CB -0.105 40.709 40.800 0.023 0.000 0.926 481 D HN 0.421 nan 8.370 nan 0.000 0.520 482 G N 0.223 109.095 108.800 0.119 0.000 2.217 482 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.246 482 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.246 482 G C 0.542 175.512 174.900 0.117 0.000 0.990 482 G CA 0.533 45.713 45.100 0.134 0.000 0.627 482 G HN 0.850 nan 8.290 nan 0.000 0.522 483 S N 0.185 115.938 115.700 0.088 0.000 2.617 483 S HA 0.541 5.010 4.470 -0.001 0.000 0.259 483 S C -0.379 174.273 174.600 0.086 0.000 1.301 483 S CA -0.069 58.176 58.200 0.076 0.000 0.984 483 S CB 1.387 64.615 63.200 0.047 0.000 0.954 483 S HN 0.158 nan 8.310 nan 0.000 0.572 484 D N 2.409 122.862 120.400 0.089 0.000 2.274 484 D HA 0.451 5.090 4.640 -0.001 0.000 0.239 484 D C -2.322 173.998 176.300 0.033 0.000 1.104 484 D CA -1.281 52.782 54.000 0.106 0.000 0.840 484 D CB 0.842 41.758 40.800 0.193 0.000 1.100 484 D HN 0.368 nan 8.370 nan 0.000 0.477 485 P HA 0.067 nan 4.420 nan 0.000 0.268 485 P C -0.043 177.360 177.300 0.171 0.000 1.205 485 P CA -0.061 63.010 63.100 -0.048 0.000 0.771 485 P CB 0.876 32.415 31.700 -0.270 0.000 0.858 486 E N 1.507 121.755 120.200 0.081 0.000 2.374 486 E HA 0.380 4.729 4.350 -0.001 0.000 0.260 486 E C -0.333 176.236 176.600 -0.053 0.000 1.101 486 E CA -0.206 56.168 56.400 -0.043 0.000 0.907 486 E CB 0.277 29.910 29.700 -0.112 0.000 1.014 486 E HN 0.433 nan 8.360 nan 0.000 0.427 487 F N -1.121 118.663 119.950 -0.276 0.000 2.588 487 F HA 0.548 5.075 4.527 -0.001 0.000 0.314 487 F C -0.562 175.043 175.800 -0.326 0.000 1.069 487 F CA -1.436 56.230 58.000 -0.555 0.000 0.931 487 F CB 1.010 39.320 39.000 -1.150 0.000 1.260 487 F HN 0.112 nan 8.300 nan 0.000 0.465 488 K N 0.876 121.222 120.400 -0.090 0.000 2.130 488 K HA 0.542 4.862 4.320 -0.001 0.000 0.268 488 K C -1.029 175.577 176.600 0.010 0.000 0.983 488 K CA -0.439 55.797 56.287 -0.085 0.000 0.893 488 K CB 1.412 33.841 32.500 -0.119 0.000 1.066 488 K HN 0.885 nan 8.250 nan 0.000 0.450 489 T N 4.843 119.390 114.554 -0.012 0.000 2.749 489 T HA 0.324 4.674 4.350 -0.001 0.000 0.287 489 T C -0.318 174.279 174.700 -0.172 0.000 0.970 489 T CA -0.600 61.477 62.100 -0.037 0.000 0.980 489 T CB 0.304 69.171 68.868 -0.002 0.000 0.924 489 T HN 0.390 nan 8.240 nan 0.000 0.456 490 L N 6.329 127.395 121.223 -0.262 0.000 2.275 490 L HA 0.383 4.723 4.340 -0.001 0.000 0.288 490 L C -1.844 174.624 176.870 -0.671 0.000 1.046 490 L CA -2.268 52.272 54.840 -0.501 0.000 0.805 490 L CB 1.332 43.141 42.059 -0.417 0.000 1.193 490 L HN 0.362 nan 8.230 nan 0.000 0.426 491 P HA 0.108 nan 4.420 nan 0.000 0.219 491 P C 0.894 177.671 177.300 -0.872 0.000 1.832 491 P CA -0.323 62.323 63.100 -0.757 0.000 1.014 491 P CB 0.333 31.652 31.700 -0.634 0.000 1.939 492 I N 1.556 121.754 120.570 -0.619 0.000 2.163 492 I HA -0.229 3.941 4.170 -0.001 0.000 0.243 492 I C 2.365 178.405 176.117 -0.129 0.000 1.085 492 I CA 1.568 62.669 61.300 -0.332 0.000 1.347 492 I CB -1.914 35.913 38.000 -0.288 0.000 1.044 492 I HN 0.155 nan 8.210 nan 0.000 0.408 493 A N 0.256 122.994 122.820 -0.136 0.000 1.933 493 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 493 A C 2.384 179.943 177.584 -0.041 0.000 1.175 493 A CA 1.784 53.786 52.037 -0.058 0.000 0.628 493 A CB -0.708 18.257 19.000 -0.060 0.000 0.814 493 A HN 0.537 nan 8.150 nan 0.000 0.444 494 E N -1.209 118.934 120.200 -0.094 0.000 2.077 494 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 494 E C 1.713 178.368 176.600 0.092 0.000 0.989 494 E CA 1.329 57.704 56.400 -0.041 0.000 0.800 494 E CB -0.220 29.416 29.700 -0.107 0.000 0.746 494 E HN 0.762 nan 8.360 nan 0.000 0.452 495 W N 0.382 121.642 121.300 -0.067 0.000 2.350 495 W HA -0.031 4.629 4.660 -0.001 0.000 0.289 495 W C 2.342 178.806 176.519 -0.092 0.000 1.215 495 W CA 1.077 58.375 57.345 -0.078 0.000 1.236 495 W CB -0.934 28.476 29.460 -0.084 0.000 1.130 495 W HN 0.210 nan 8.180 nan 0.000 0.541 496 A N -0.313 122.589 122.820 0.137 0.000 2.119 496 A HA 0.290 4.610 4.320 -0.001 0.000 0.217 496 A C 1.763 179.350 177.584 0.005 0.000 1.153 496 A CA 1.310 53.367 52.037 0.033 0.000 0.692 496 A CB -0.962 18.049 19.000 0.020 0.000 0.799 496 A HN 0.571 nan 8.150 nan 0.000 0.458 497 G N -0.598 108.215 108.800 0.022 0.000 2.333 497 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.296 497 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.296 497 G C -0.222 174.673 174.900 -0.008 0.000 1.059 497 G CA 0.517 45.619 45.100 0.003 0.000 1.050 497 G HN 0.555 nan 8.290 nan 0.000 0.508 498 I N 0.193 120.759 120.570 -0.006 0.000 2.466 498 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 498 I C 0.016 176.126 176.117 -0.012 0.000 1.026 498 I CA -0.707 60.588 61.300 -0.008 0.000 1.078 498 I CB 2.439 40.436 38.000 -0.004 0.000 1.249 498 I HN 0.040 nan 8.210 nan 0.000 0.429 499 T N 5.602 120.148 114.554 -0.013 0.000 3.053 499 T HA 0.420 4.770 4.350 -0.001 0.000 0.363 499 T C -0.328 174.361 174.700 -0.018 0.000 1.239 499 T CA -0.518 61.572 62.100 -0.017 0.000 1.071 499 T CB 0.274 69.132 68.868 -0.016 0.000 1.089 499 T HN 0.471 nan 8.240 nan 0.000 0.527 500 E N 1.033 121.220 120.200 -0.022 0.000 2.446 500 E HA 0.442 4.792 4.350 -0.001 0.000 0.267 500 E C 0.311 176.889 176.600 -0.037 0.000 0.955 500 E CA -1.173 55.212 56.400 -0.025 0.000 0.842 500 E CB 1.090 30.778 29.700 -0.021 0.000 1.504 500 E HN 0.503 nan 8.360 nan 0.000 0.438 501 G N 1.943 110.716 108.800 -0.044 0.000 2.472 501 G HA2 0.053 4.012 3.960 -0.001 0.000 0.291 501 G HA3 0.053 4.012 3.960 -0.001 0.000 0.291 501 G C 0.208 175.063 174.900 -0.075 0.000 0.898 501 G CA 0.438 45.503 45.100 -0.058 0.000 1.645 501 G HN 0.502 nan 8.290 nan 0.000 0.459 502 Q N 1.591 121.351 119.800 -0.066 0.000 2.324 502 Q HA -0.180 4.159 4.340 -0.001 0.000 0.328 502 Q C -2.166 173.781 176.000 -0.088 0.000 1.193 502 Q CA 0.037 55.798 55.803 -0.070 0.000 1.059 502 Q CB -1.106 27.588 28.738 -0.072 0.000 1.179 502 Q HN 0.394 nan 8.270 nan 0.000 0.294 503 P HA 0.018 nan 4.420 nan 0.000 0.268 503 P C -0.611 176.666 177.300 -0.038 0.000 1.205 503 P CA 0.248 63.311 63.100 -0.060 0.000 0.771 503 P CB 0.728 32.424 31.700 -0.008 0.000 0.858 504 R N 1.286 121.770 120.500 -0.026 0.000 2.532 504 R HA 0.518 4.858 4.340 -0.001 0.000 0.295 504 R C -0.541 175.871 176.300 0.187 0.000 0.968 504 R CA -1.145 54.982 56.100 0.046 0.000 0.916 504 R CB 1.444 31.741 30.300 -0.005 0.000 1.124 504 R HN 0.249 nan 8.270 nan 0.000 0.463 505 V N 3.496 123.493 119.914 0.139 0.000 2.465 505 V HA 0.363 4.482 4.120 -0.001 0.000 0.279 505 V C -0.263 175.982 176.094 0.251 0.000 1.045 505 V CA -0.360 62.037 62.300 0.162 0.000 0.938 505 V CB 1.553 33.388 31.823 0.019 0.000 0.986 505 V HN 0.478 nan 8.190 nan 0.000 0.467 506 V N 5.367 125.471 119.914 0.316 0.000 2.932 506 V HA 0.544 4.663 4.120 -0.001 0.000 0.307 506 V C -0.533 175.736 176.094 0.293 0.000 1.147 506 V CA -0.331 62.181 62.300 0.353 0.000 0.951 506 V CB 1.753 33.792 31.823 0.361 0.000 1.031 506 V HN 1.063 nan 8.190 nan 0.000 0.426 507 Q N 3.186 123.177 119.800 0.319 0.000 2.588 507 Q HA -0.130 4.209 4.340 -0.001 0.000 0.234 507 Q C -0.080 175.856 176.000 -0.107 0.000 1.382 507 Q CA 0.791 56.580 55.803 -0.024 0.000 0.700 507 Q CB -0.882 27.476 28.738 -0.633 0.000 0.808 507 Q HN 1.464 nan 8.270 nan 0.000 0.310 508 G N 3.082 111.818 108.800 -0.108 0.000 2.432 508 G HA2 0.380 4.339 3.960 -0.001 0.000 0.257 508 G HA3 0.380 4.339 3.960 -0.001 0.000 0.257 508 G C -0.580 174.078 174.900 -0.403 0.000 1.238 508 G CA 0.142 44.816 45.100 -0.710 0.000 0.838 508 G HN 0.547 nan 8.290 nan 0.000 0.547 509 E N 0.804 120.733 120.200 -0.452 0.000 2.278 509 E HA 0.525 4.874 4.350 -0.001 0.000 0.272 509 E C -1.390 175.131 176.600 -0.130 0.000 0.890 509 E CA -0.702 55.590 56.400 -0.180 0.000 0.770 509 E CB 0.988 30.576 29.700 -0.187 0.000 1.212 509 E HN 0.239 nan 8.360 nan 0.000 0.415 510 F N 2.859 122.789 119.950 -0.034 0.000 2.378 510 F HA 0.372 4.898 4.527 -0.001 0.000 0.325 510 F C 1.217 177.009 175.800 -0.013 0.000 1.097 510 F CA -0.491 57.516 58.000 0.013 0.000 1.079 510 F CB 0.709 39.721 39.000 0.020 0.000 1.240 510 F HN 0.528 nan 8.300 nan 0.000 0.519 511 N N 1.322 120.205 118.700 0.305 0.000 2.327 511 N HA 0.038 4.777 4.740 -0.001 0.000 0.257 511 N C 0.683 176.235 175.510 0.070 0.000 1.281 511 N CA -0.428 52.751 53.050 0.214 0.000 0.942 511 N CB 0.264 38.959 38.487 0.346 0.000 1.199 511 N HN 0.680 nan 8.380 nan 0.000 0.532 512 K N -0.859 119.560 120.400 0.031 0.000 2.097 512 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 512 K C 0.034 176.615 176.600 -0.033 0.000 1.049 512 K CA 1.499 57.791 56.287 0.009 0.000 0.933 512 K CB -0.087 32.367 32.500 -0.077 0.000 0.717 512 K HN 0.475 nan 8.250 nan 0.000 0.442 513 D N -0.581 119.792 120.400 -0.044 0.000 2.355 513 D HA 0.039 4.678 4.640 -0.001 0.000 0.218 513 D C 0.768 176.965 176.300 -0.171 0.000 1.004 513 D CA 0.980 54.948 54.000 -0.053 0.000 0.880 513 D CB 0.356 41.153 40.800 -0.004 0.000 0.911 513 D HN 0.503 nan 8.370 nan 0.000 0.528 514 G N 1.157 109.709 108.800 -0.414 0.000 2.221 514 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.265 514 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.265 514 G C 1.055 175.962 174.900 0.011 0.000 1.041 514 G CA 1.119 45.795 45.100 -0.707 0.000 0.807 514 G HN 0.417 nan 8.290 nan 0.000 0.502 515 T N -3.713 110.923 114.554 0.136 0.000 3.001 515 T HA 0.472 4.822 4.350 -0.001 0.000 0.251 515 T C 0.511 175.358 174.700 0.244 0.000 1.040 515 T CA 0.833 63.050 62.100 0.194 0.000 0.985 515 T CB 0.861 69.809 68.868 0.134 0.000 1.011 515 T HN 0.519 nan 8.240 nan 0.000 0.509 516 E N 0.207 120.566 120.200 0.265 0.000 2.356 516 E HA 0.641 4.990 4.350 -0.001 0.000 0.275 516 E C -1.983 174.656 176.600 0.065 0.000 0.904 516 E CA -0.962 55.562 56.400 0.207 0.000 0.757 516 E CB 3.327 33.200 29.700 0.289 0.000 1.232 516 E HN 0.059 nan 8.360 nan 0.000 0.442 517 V N 2.752 122.567 119.914 -0.164 0.000 2.588 517 V HA 0.525 4.644 4.120 -0.001 0.000 0.304 517 V C -1.706 174.241 176.094 -0.246 0.000 1.042 517 V CA -0.492 61.454 62.300 -0.591 0.000 0.877 517 V CB 0.826 31.765 31.823 -1.475 0.000 0.996 517 V HN 0.588 nan 8.190 nan 0.000 0.425 518 W N 5.555 126.480 121.300 -0.625 0.000 2.496 518 W HA 0.752 5.411 4.660 -0.001 0.000 0.327 518 W C -0.659 175.416 176.519 -0.739 0.000 1.086 518 W CA -1.124 55.925 57.345 -0.492 0.000 1.222 518 W CB 1.167 30.393 29.460 -0.391 0.000 1.304 518 W HN 0.384 nan 8.180 nan 0.000 0.547 519 F N 0.883 120.868 119.950 0.058 0.000 2.563 519 F HA 0.455 4.981 4.527 -0.001 0.000 0.316 519 F C 0.434 176.254 175.800 0.032 0.000 1.076 519 F CA -1.091 56.925 58.000 0.027 0.000 0.921 519 F CB 1.667 40.677 39.000 0.016 0.000 1.209 519 F HN -0.029 nan 8.300 nan 0.000 0.462 520 S N 1.358 117.185 115.700 0.213 0.000 2.513 520 S HA 0.481 4.951 4.470 -0.001 0.000 0.276 520 S C -0.469 174.257 174.600 0.209 0.000 1.254 520 S CA -0.675 57.620 58.200 0.158 0.000 1.053 520 S CB 1.286 64.538 63.200 0.086 0.000 0.958 520 S HN 0.334 nan 8.310 nan 0.000 0.491 521 V N 4.505 124.524 119.914 0.175 0.000 2.259 521 V HA 0.186 4.305 4.120 -0.001 0.000 0.267 521 V C -0.701 175.534 176.094 0.235 0.000 1.051 521 V CA -0.665 61.736 62.300 0.168 0.000 0.830 521 V CB -0.198 31.680 31.823 0.092 0.000 1.080 521 V HN 0.898 nan 8.190 nan 0.000 0.467 522 W N 6.394 127.728 121.300 0.057 0.000 2.357 522 W HA 0.482 5.142 4.660 -0.001 0.000 0.317 522 W C -0.124 176.432 176.519 0.062 0.000 1.101 522 W CA -0.697 56.689 57.345 0.069 0.000 1.380 522 W CB 0.408 29.926 29.460 0.097 0.000 1.266 522 W HN 0.412 nan 8.180 nan 0.000 0.419 523 N N 2.493 121.273 118.700 0.134 0.000 2.525 523 N HA 0.589 5.329 4.740 -0.001 0.000 0.288 523 N C 0.107 175.617 175.510 0.000 0.000 1.242 523 N CA -0.295 52.734 53.050 -0.035 0.000 0.905 523 N CB 1.590 40.086 38.487 0.014 0.000 1.258 523 N HN 0.513 nan 8.380 nan 0.000 0.551 524 G N 0.016 108.797 108.800 -0.032 0.000 2.667 524 G HA2 0.015 3.974 3.960 -0.001 0.000 0.250 524 G HA3 0.015 3.974 3.960 -0.001 0.000 0.250 524 G C 0.934 175.889 174.900 0.091 0.000 1.212 524 G CA -0.134 44.986 45.100 0.032 0.000 0.874 524 G HN 0.667 nan 8.290 nan 0.000 0.561 525 K N -0.739 119.729 120.400 0.113 0.000 2.103 525 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 525 K C 0.580 177.220 176.600 0.067 0.000 1.048 525 K CA 1.702 58.050 56.287 0.102 0.000 0.930 525 K CB 0.036 32.596 32.500 0.100 0.000 0.716 525 K HN 0.455 nan 8.250 nan 0.000 0.444 526 D N 0.654 121.084 120.400 0.050 0.000 2.463 526 D HA 0.078 4.718 4.640 -0.001 0.000 0.224 526 D C -0.187 176.129 176.300 0.026 0.000 1.174 526 D CA 0.209 54.230 54.000 0.034 0.000 0.829 526 D CB 0.656 41.472 40.800 0.027 0.000 0.993 526 D HN 0.329 nan 8.370 nan 0.000 0.497 527 Q N 0.164 119.983 119.800 0.031 0.000 2.495 527 Q HA 0.355 4.694 4.340 -0.001 0.000 0.283 527 Q C -0.411 175.607 176.000 0.031 0.000 1.097 527 Q CA -0.817 54.998 55.803 0.021 0.000 0.836 527 Q CB 2.296 31.039 28.738 0.008 0.000 1.426 527 Q HN -0.035 nan 8.270 nan 0.000 0.459 528 E N 0.434 120.647 120.200 0.021 0.000 2.259 528 E HA 0.331 4.680 4.350 -0.001 0.000 0.281 528 E C -1.044 175.578 176.600 0.036 0.000 1.027 528 E CA -0.020 56.394 56.400 0.024 0.000 0.838 528 E CB 0.952 30.657 29.700 0.010 0.000 1.066 528 E HN 0.432 nan 8.360 nan 0.000 0.401 529 S N 1.340 117.071 115.700 0.052 0.000 2.759 529 S HA 0.934 5.403 4.470 -0.001 0.000 0.310 529 S C -1.120 173.506 174.600 0.044 0.000 1.123 529 S CA -0.448 57.797 58.200 0.074 0.000 0.959 529 S CB 1.827 65.104 63.200 0.128 0.000 1.172 529 S HN 0.714 nan 8.310 nan 0.000 0.539 530 A N 0.441 123.290 122.820 0.048 0.000 2.599 530 A HA 0.749 5.069 4.320 -0.001 0.000 0.290 530 A C -2.130 175.459 177.584 0.008 0.000 1.101 530 A CA -0.695 51.343 52.037 0.002 0.000 0.674 530 A CB 0.718 19.702 19.000 -0.028 0.000 1.277 530 A HN 0.615 nan 8.150 nan 0.000 0.419 531 L N 0.632 121.820 121.223 -0.058 0.000 2.329 531 L HA 0.692 5.031 4.340 -0.001 0.000 0.279 531 L C -0.908 175.852 176.870 -0.184 0.000 1.014 531 L CA -1.090 53.699 54.840 -0.086 0.000 0.814 531 L CB 1.811 43.794 42.059 -0.127 0.000 1.257 531 L HN 0.417 nan 8.230 nan 0.000 0.424 532 V N 3.614 123.463 119.914 -0.109 0.000 2.448 532 V HA 0.368 4.487 4.120 -0.001 0.000 0.295 532 V C -0.070 175.904 176.094 -0.201 0.000 1.025 532 V CA -0.616 61.615 62.300 -0.114 0.000 0.859 532 V CB 2.249 34.126 31.823 0.091 0.000 0.988 532 V HN 0.429 nan 8.190 nan 0.000 0.431 533 V N 6.112 125.777 119.914 -0.414 0.000 2.370 533 V HA 0.449 4.568 4.120 -0.001 0.000 0.279 533 V C -0.055 175.920 176.094 -0.199 0.000 1.029 533 V CA -0.515 61.488 62.300 -0.495 0.000 0.870 533 V CB 1.666 32.955 31.823 -0.890 0.000 0.984 533 V HN 0.595 nan 8.190 nan 0.000 0.451 534 V N 3.527 123.421 119.914 -0.033 0.000 2.435 534 V HA 0.343 4.462 4.120 -0.001 0.000 0.290 534 V C -0.000 176.131 176.094 0.062 0.000 1.030 534 V CA -0.674 61.669 62.300 0.072 0.000 0.881 534 V CB 1.930 33.916 31.823 0.271 0.000 0.983 534 V HN 0.885 nan 8.190 nan 0.000 0.445 535 D N 2.921 123.353 120.400 0.052 0.000 2.339 535 D HA 0.014 4.653 4.640 -0.001 0.000 0.256 535 D C 0.829 177.237 176.300 0.179 0.000 1.214 535 D CA 0.121 54.179 54.000 0.096 0.000 0.877 535 D CB 1.386 42.216 40.800 0.049 0.000 1.111 535 D HN 0.745 nan 8.370 nan 0.000 0.478 536 D N 3.052 123.602 120.400 0.250 0.000 2.219 536 D HA -0.142 4.497 4.640 -0.001 0.000 0.205 536 D C 1.371 177.919 176.300 0.414 0.000 0.970 536 D CA 1.030 55.275 54.000 0.409 0.000 0.851 536 D CB 0.445 41.557 40.800 0.521 0.000 0.943 536 D HN 0.168 nan 8.370 nan 0.000 0.488 537 K N -0.591 119.983 120.400 0.291 0.000 2.103 537 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 537 K C 2.143 178.883 176.600 0.232 0.000 1.052 537 K CA 1.552 57.999 56.287 0.267 0.000 0.945 537 K CB -0.516 32.089 32.500 0.174 0.000 0.722 537 K HN 0.402 nan 8.250 nan 0.000 0.443 538 T N -2.052 112.596 114.554 0.157 0.000 3.001 538 T HA 0.215 4.565 4.350 -0.001 0.000 0.251 538 T C 0.937 175.677 174.700 0.066 0.000 1.040 538 T CA -0.231 61.928 62.100 0.099 0.000 0.985 538 T CB -0.035 68.868 68.868 0.058 0.000 1.011 538 T HN 0.163 nan 8.240 nan 0.000 0.509 539 L N 0.578 121.848 121.223 0.078 0.000 3.865 539 L HA -0.170 4.169 4.340 -0.001 0.000 0.408 539 L C -0.328 176.642 176.870 0.167 0.000 1.209 539 L CA 0.467 55.357 54.840 0.083 0.000 0.940 539 L CB -1.969 40.039 42.059 -0.085 0.000 1.971 539 L HN 0.523 nan 8.230 nan 0.000 0.899 540 E N 0.015 120.252 120.200 0.062 0.000 2.235 540 E HA 0.544 4.894 4.350 -0.001 0.000 0.265 540 E C -0.311 176.064 176.600 -0.375 0.000 0.940 540 E CA -1.280 55.047 56.400 -0.122 0.000 0.819 540 E CB 2.325 31.952 29.700 -0.121 0.000 1.206 540 E HN 0.101 nan 8.360 nan 0.000 0.409 541 L N 2.396 123.028 121.223 -0.984 0.000 2.499 541 L HA -0.002 4.337 4.340 -0.001 0.000 0.273 541 L C 0.747 177.339 176.870 -0.462 0.000 1.195 541 L CA 0.762 55.032 54.840 -0.949 0.000 0.882 541 L CB 0.487 41.691 42.059 -1.426 0.000 1.133 541 L HN 0.490 nan 8.230 nan 0.000 0.483 542 K N 3.314 123.526 120.400 -0.314 0.000 2.225 542 K HA 0.155 4.474 4.320 -0.001 0.000 0.204 542 K C -0.435 176.036 176.600 -0.215 0.000 1.047 542 K CA 0.823 56.983 56.287 -0.213 0.000 0.970 542 K CB 0.037 32.449 32.500 -0.147 0.000 0.939 542 K HN 0.841 nan 8.250 nan 0.000 0.472 543 H N -1.361 117.425 119.070 -0.473 0.000 3.079 543 H HA 0.492 5.047 4.556 -0.001 0.000 0.356 543 H C -1.953 173.070 175.328 -0.508 0.000 1.221 543 H CA -0.815 54.914 56.048 -0.531 0.000 1.185 543 H CB 1.591 30.812 29.762 -0.902 0.000 1.882 543 H HN -0.134 nan 8.280 nan 0.000 0.543 544 V N 5.843 125.202 119.914 -0.927 0.000 2.417 544 V HA 0.345 4.465 4.120 -0.001 0.000 0.291 544 V C 0.132 175.783 176.094 -0.738 0.000 1.024 544 V CA -0.594 61.327 62.300 -0.633 0.000 0.861 544 V CB 1.268 32.866 31.823 -0.375 0.000 0.985 544 V HN 0.597 nan 8.190 nan 0.000 0.436 545 I N 5.297 125.605 120.570 -0.437 0.000 2.304 545 I HA 0.457 4.627 4.170 -0.001 0.000 0.291 545 I C 0.055 176.082 176.117 -0.149 0.000 1.018 545 I CA -0.231 60.924 61.300 -0.242 0.000 1.260 545 I CB 0.840 38.732 38.000 -0.181 0.000 1.390 545 I HN 0.518 nan 8.210 nan 0.000 0.475 546 K N 5.119 125.453 120.400 -0.111 0.000 2.422 546 K HA 0.538 4.858 4.320 -0.001 0.000 0.251 546 K C -1.373 175.209 176.600 -0.029 0.000 0.933 546 K CA -0.835 55.415 56.287 -0.063 0.000 0.798 546 K CB 2.569 35.027 32.500 -0.069 0.000 1.238 546 K HN 0.477 nan 8.250 nan 0.000 0.428 547 D N 1.219 121.614 120.400 -0.009 0.000 2.769 547 D HA -0.033 4.607 4.640 -0.001 0.000 0.219 547 D C 0.106 176.413 176.300 0.012 0.000 1.245 547 D CA -0.218 53.785 54.000 0.004 0.000 0.801 547 D CB 1.999 42.807 40.800 0.013 0.000 1.598 547 D HN 0.599 nan 8.370 nan 0.000 0.485 548 E N 2.186 122.393 120.200 0.012 0.000 2.209 548 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 548 E C 1.096 177.710 176.600 0.024 0.000 0.993 548 E CA 1.072 57.482 56.400 0.017 0.000 0.819 548 E CB 0.231 29.939 29.700 0.014 0.000 0.745 548 E HN 0.427 nan 8.360 nan 0.000 0.477 549 R N -0.153 120.362 120.500 0.026 0.000 2.236 549 R HA 0.023 4.362 4.340 -0.001 0.000 0.208 549 R C 1.090 177.413 176.300 0.039 0.000 1.036 549 R CA -0.028 56.091 56.100 0.031 0.000 1.001 549 R CB -0.136 30.183 30.300 0.032 0.000 0.896 549 R HN 0.006 nan 8.270 nan 0.000 0.464 550 L N 2.089 123.335 121.223 0.038 0.000 2.391 550 L HA 0.114 4.454 4.340 -0.001 0.000 0.249 550 L C -0.753 176.154 176.870 0.061 0.000 1.308 550 L CA 0.068 54.936 54.840 0.047 0.000 1.209 550 L CB 0.438 42.520 42.059 0.038 0.000 1.401 550 L HN -0.206 nan 8.230 nan 0.000 0.416 551 V N 2.665 122.618 119.914 0.065 0.000 2.465 551 V HA 0.234 4.354 4.120 -0.001 0.000 0.279 551 V C 0.866 177.027 176.094 0.112 0.000 1.045 551 V CA 0.008 62.358 62.300 0.084 0.000 0.938 551 V CB 1.107 32.972 31.823 0.069 0.000 0.986 551 V HN 0.834 nan 8.190 nan 0.000 0.467 552 T N 3.865 118.527 114.554 0.180 0.000 3.549 552 T HA -0.117 4.232 4.350 -0.001 0.000 0.398 552 T C -1.704 173.079 174.700 0.138 0.000 0.766 552 T CA 0.012 62.288 62.100 0.294 0.000 2.007 552 T CB -1.766 67.295 68.868 0.322 0.000 1.727 552 T HN 0.577 nan 8.240 nan 0.000 0.693 553 P HA 0.258 nan 4.420 nan 0.000 0.276 553 P C 0.944 178.171 177.300 -0.123 0.000 1.243 553 P CA 0.175 63.282 63.100 0.011 0.000 0.768 553 P CB 1.594 33.328 31.700 0.057 0.000 0.856 554 T N 0.713 115.130 114.554 -0.230 0.000 2.964 554 T HA 0.352 4.701 4.350 -0.001 0.000 0.161 554 T C 0.984 175.509 174.700 -0.292 0.000 0.859 554 T CA 0.151 62.012 62.100 -0.399 0.000 1.015 554 T CB -0.780 67.691 68.868 -0.662 0.000 2.138 554 T HN 0.323 nan 8.240 nan 0.000 0.367 555 G N 2.178 110.805 108.800 -0.289 0.000 2.380 555 G HA2 0.487 4.446 3.960 -0.001 0.000 0.242 555 G HA3 0.487 4.446 3.960 -0.001 0.000 0.242 555 G C -0.961 173.681 174.900 -0.430 0.000 1.298 555 G CA -0.385 44.494 45.100 -0.368 0.000 0.878 555 G HN 0.660 nan 8.290 nan 0.000 0.542 556 K N 1.079 121.000 120.400 -0.798 0.000 2.426 556 K HA 0.459 4.779 4.320 -0.001 0.000 0.254 556 K C -1.567 174.433 176.600 -1.001 0.000 0.936 556 K CA -0.470 55.486 56.287 -0.551 0.000 0.801 556 K CB 2.230 34.609 32.500 -0.202 0.000 1.139 556 K HN 0.360 nan 8.250 nan 0.000 0.424 557 F N 1.701 121.615 119.950 -0.060 0.000 2.553 557 F HA 0.248 4.775 4.527 -0.001 0.000 0.335 557 F C 0.296 175.915 175.800 -0.303 0.000 1.148 557 F CA -1.000 56.916 58.000 -0.140 0.000 0.963 557 F CB 1.344 40.299 39.000 -0.075 0.000 1.217 557 F HN 0.454 nan 8.300 nan 0.000 0.441 558 N N 2.402 120.833 118.700 -0.449 0.000 2.513 558 N HA 0.093 4.832 4.740 -0.001 0.000 0.268 558 N C 0.928 176.297 175.510 -0.235 0.000 1.180 558 N CA -0.017 52.568 53.050 -0.776 0.000 0.948 558 N CB 1.584 39.475 38.487 -0.993 0.000 1.083 558 N HN 0.453 nan 8.380 nan 0.000 0.455 559 V N 4.418 124.243 119.914 -0.150 0.000 2.255 559 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 559 V C 1.810 177.937 176.094 0.054 0.000 1.051 559 V CA 1.706 64.011 62.300 0.009 0.000 1.018 559 V CB -1.079 30.782 31.823 0.064 0.000 0.641 559 V HN 0.745 nan 8.190 nan 0.000 0.445 560 Y N 1.681 121.965 120.300 -0.026 0.000 2.145 560 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 560 Y C 2.549 178.482 175.900 0.054 0.000 1.145 560 Y CA 2.119 60.235 58.100 0.026 0.000 1.148 560 Y CB -0.285 38.195 38.460 0.033 0.000 0.981 560 Y HN 0.307 nan 8.280 nan 0.000 0.507 561 N N -0.923 117.870 118.700 0.154 0.000 2.309 561 N HA -0.121 4.619 4.740 -0.001 0.000 0.182 561 N C 1.645 177.221 175.510 0.109 0.000 1.018 561 N CA 1.713 54.851 53.050 0.147 0.000 0.876 561 N CB -0.517 38.102 38.487 0.219 0.000 0.972 561 N HN 0.393 nan 8.380 nan 0.000 0.434 562 T N 2.000 116.604 114.554 0.083 0.000 2.809 562 T HA -0.025 4.325 4.350 -0.001 0.000 0.260 562 T C 2.071 176.797 174.700 0.044 0.000 1.039 562 T CA 1.002 63.165 62.100 0.105 0.000 1.141 562 T CB -0.127 68.799 68.868 0.097 0.000 0.869 562 T HN 0.367 nan 8.240 nan 0.000 0.437 563 M N 2.165 121.754 119.600 -0.018 0.000 2.149 563 M HA -0.080 4.399 4.480 -0.001 0.000 0.261 563 M C 2.119 178.380 176.300 -0.065 0.000 1.064 563 M CA 2.183 57.456 55.300 -0.045 0.000 1.102 563 M CB -1.281 31.284 32.600 -0.060 0.000 1.369 563 M HN 0.250 nan 8.290 nan 0.000 0.408 564 T N -3.768 110.697 114.554 -0.149 0.000 3.086 564 T HA 0.135 4.484 4.350 -0.001 0.000 0.250 564 T C -0.035 174.673 174.700 0.014 0.000 1.074 564 T CA 0.140 62.181 62.100 -0.099 0.000 0.988 564 T CB -0.368 68.307 68.868 -0.322 0.000 0.988 564 T HN 0.502 nan 8.240 nan 0.000 0.530 565 D N 1.203 121.629 120.400 0.043 0.000 2.699 565 D HA -0.109 4.530 4.640 -0.001 0.000 0.239 565 D C -0.718 175.484 176.300 -0.163 0.000 1.136 565 D CA 0.908 54.927 54.000 0.031 0.000 0.668 565 D CB -1.948 38.757 40.800 -0.159 0.000 1.060 565 D HN 0.436 nan 8.370 nan 0.000 0.429 566 T N 1.229 115.771 114.554 -0.020 0.000 2.811 566 T HA 0.499 4.849 4.350 -0.001 0.000 0.309 566 T C -0.028 174.702 174.700 0.051 0.000 1.005 566 T CA -0.440 61.616 62.100 -0.073 0.000 0.955 566 T CB 0.287 69.153 68.868 -0.003 0.000 0.970 566 T HN 0.272 nan 8.240 nan 0.000 0.496 567 Y N 0.000 120.373 120.300 0.121 0.000 2.660 567 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 567 Y CA 0.000 58.191 58.100 0.151 0.000 1.940 567 Y CB 0.000 38.587 38.460 0.211 0.000 1.050 567 Y HN 0.000 nan 8.280 nan 0.000 0.758