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 2fmn_1_B DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFEFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGA NSGERDRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLP PXXXXXEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGVNRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK FADMTNVRIP AWMAQMFDGL DDDAETRKLV DATA SEQUENCE GANIAMDMVK ILSREGVKDF HFYTLNRAEM SYAICHTLGV RP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.790 175.800 -0.017 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 3 F CB 0.000 39.008 39.000 0.013 0.000 1.145 4 F N 1.053 121.033 119.950 0.050 0.000 2.117 4 F HA -0.324 4.204 4.527 0.002 0.000 0.297 4 F C 2.371 178.142 175.800 -0.048 0.000 1.185 4 F CA 2.908 60.866 58.000 -0.071 0.000 1.242 4 F CB -1.090 37.769 39.000 -0.234 0.000 0.931 4 F HN 0.622 nan 8.300 nan 0.000 0.540 5 H N 0.017 119.129 119.070 0.069 0.000 2.394 5 H HA -0.154 4.403 4.556 0.002 0.000 0.297 5 H C 2.583 177.937 175.328 0.043 0.000 1.113 5 H CA 1.688 57.763 56.048 0.044 0.000 1.277 5 H CB -1.191 28.589 29.762 0.030 0.000 1.370 5 H HN 0.619 nan 8.280 nan 0.000 0.506 6 A N 0.644 123.570 122.820 0.177 0.000 1.845 6 A HA -0.181 4.140 4.320 0.002 0.000 0.215 6 A C 2.798 180.433 177.584 0.084 0.000 1.195 6 A CA 2.051 54.153 52.037 0.109 0.000 0.616 6 A CB -0.739 18.327 19.000 0.110 0.000 0.832 6 A HN 0.367 nan 8.150 nan 0.000 0.443 7 S N -1.110 114.644 115.700 0.089 0.000 2.356 7 S HA -0.099 4.372 4.470 0.002 0.000 0.223 7 S C 2.641 177.267 174.600 0.043 0.000 1.032 7 S CA 1.847 60.083 58.200 0.059 0.000 1.005 7 S CB -0.750 62.479 63.200 0.050 0.000 0.867 7 S HN 0.865 nan 8.310 nan 0.000 0.449 8 Q N 1.951 121.775 119.800 0.039 0.000 2.112 8 Q HA -0.191 4.150 4.340 0.002 0.000 0.206 8 Q C 2.120 178.148 176.000 0.047 0.000 0.987 8 Q CA 1.983 57.808 55.803 0.036 0.000 0.858 8 Q CB -0.931 27.825 28.738 0.031 0.000 0.905 8 Q HN 0.351 nan 8.270 nan 0.000 0.420 9 R N 0.614 121.148 120.500 0.058 0.000 2.066 9 R HA -0.124 4.217 4.340 0.002 0.000 0.232 9 R C 1.667 177.986 176.300 0.033 0.000 1.131 9 R CA 1.938 58.065 56.100 0.045 0.000 0.955 9 R CB -0.714 29.612 30.300 0.044 0.000 0.851 9 R HN 0.618 nan 8.270 nan 0.000 0.432 10 D N 0.416 120.835 120.400 0.032 0.000 2.149 10 D HA -0.121 4.520 4.640 0.002 0.000 0.198 10 D C 1.731 178.045 176.300 0.023 0.000 0.990 10 D CA 1.600 55.614 54.000 0.025 0.000 0.839 10 D CB -0.276 40.540 40.800 0.026 0.000 0.948 10 D HN 0.340 nan 8.370 nan 0.000 0.460 11 A N 0.605 123.441 122.820 0.026 0.000 1.858 11 A HA -0.114 4.208 4.320 0.002 0.000 0.216 11 A C 2.387 179.986 177.584 0.025 0.000 1.190 11 A CA 0.867 52.918 52.037 0.024 0.000 0.617 11 A CB -0.868 18.146 19.000 0.024 0.000 0.827 11 A HN 0.197 nan 8.150 nan 0.000 0.443 12 L N -0.281 120.960 121.223 0.029 0.000 2.012 12 L HA -0.275 4.066 4.340 0.002 0.000 0.210 12 L C 2.482 179.368 176.870 0.025 0.000 1.073 12 L CA 1.898 56.757 54.840 0.032 0.000 0.748 12 L CB -0.655 41.426 42.059 0.037 0.000 0.891 12 L HN 0.544 nan 8.230 nan 0.000 0.431 13 N N -0.928 117.784 118.700 0.021 0.000 2.069 13 N HA -0.278 4.463 4.740 0.002 0.000 0.191 13 N C 1.847 177.363 175.510 0.010 0.000 1.031 13 N CA 1.109 54.167 53.050 0.014 0.000 0.852 13 N CB -0.042 38.453 38.487 0.012 0.000 1.018 13 N HN 0.244 nan 8.380 nan 0.000 0.423 14 Q N 1.227 121.034 119.800 0.012 0.000 2.079 14 Q HA -0.015 4.326 4.340 0.002 0.000 0.200 14 Q C 1.864 177.870 176.000 0.010 0.000 0.974 14 Q CA 1.497 57.306 55.803 0.010 0.000 0.840 14 Q CB -0.224 28.521 28.738 0.012 0.000 0.898 14 Q HN 0.133 nan 8.270 nan 0.000 0.430 15 S N 0.204 115.914 115.700 0.016 0.000 2.368 15 S HA -0.136 4.335 4.470 0.002 0.000 0.225 15 S C 1.655 176.266 174.600 0.017 0.000 1.030 15 S CA 1.158 59.369 58.200 0.019 0.000 0.999 15 S CB -0.473 62.743 63.200 0.028 0.000 0.844 15 S HN 0.437 nan 8.310 nan 0.000 0.459 16 L N 1.933 123.164 121.223 0.014 0.000 2.046 16 L HA -0.003 4.338 4.340 0.002 0.000 0.208 16 L C 2.339 179.201 176.870 -0.013 0.000 1.077 16 L CA 1.874 56.717 54.840 0.004 0.000 0.747 16 L CB -1.007 41.051 42.059 -0.002 0.000 0.896 16 L HN 0.249 nan 8.230 nan 0.000 0.432 17 A N -0.929 121.882 122.820 -0.015 0.000 1.933 17 A HA -0.203 4.118 4.320 0.002 0.000 0.218 17 A C 2.117 179.688 177.584 -0.022 0.000 1.175 17 A CA 1.762 53.783 52.037 -0.027 0.000 0.628 17 A CB -0.580 18.409 19.000 -0.018 0.000 0.814 17 A HN 0.637 nan 8.150 nan 0.000 0.444 18 E N -0.779 119.417 120.200 -0.008 0.000 2.427 18 E HA -0.011 4.340 4.350 0.002 0.000 0.196 18 E C 1.389 177.989 176.600 0.001 0.000 1.028 18 E CA 0.569 56.967 56.400 -0.003 0.000 0.864 18 E CB 0.026 29.729 29.700 0.005 0.000 0.813 18 E HN 0.371 nan 8.360 nan 0.000 0.514 19 V N 1.173 121.089 119.914 0.003 0.000 3.623 19 V HA -0.069 4.052 4.120 0.002 0.000 0.271 19 V C 0.802 176.898 176.094 0.002 0.000 1.248 19 V CA 0.303 62.611 62.300 0.013 0.000 1.156 19 V CB -0.290 31.553 31.823 0.033 0.000 0.870 19 V HN 0.177 nan 8.190 nan 0.000 0.453 20 Q N 0.535 120.323 119.800 -0.018 0.000 2.264 20 Q HA 0.233 4.574 4.340 0.002 0.000 0.296 20 Q C 1.127 177.117 176.000 -0.017 0.000 1.103 20 Q CA 1.147 56.930 55.803 -0.034 0.000 0.967 20 Q CB -0.118 28.587 28.738 -0.054 0.000 1.090 20 Q HN 0.671 nan 8.270 nan 0.000 0.379 21 G N 3.352 112.145 108.800 -0.013 0.000 2.176 21 G HA2 -0.261 3.700 3.960 0.002 0.000 0.232 21 G HA3 -0.261 3.700 3.960 0.002 0.000 0.232 21 G C 0.412 175.320 174.900 0.012 0.000 0.986 21 G CA 0.366 45.465 45.100 -0.001 0.000 0.643 21 G HN 0.680 nan 8.290 nan 0.000 0.522 22 Q N -0.592 119.220 119.800 0.020 0.000 2.246 22 Q HA 0.373 4.714 4.340 0.002 0.000 0.222 22 Q C 0.670 176.699 176.000 0.048 0.000 0.851 22 Q CA -0.120 55.701 55.803 0.030 0.000 0.945 22 Q CB 1.100 29.856 28.738 0.031 0.000 1.122 22 Q HN 0.482 nan 8.270 nan 0.000 0.508 23 I N 2.059 122.666 120.570 0.061 0.000 2.371 23 I HA 0.151 4.323 4.170 0.002 0.000 0.290 23 I C -0.191 175.975 176.117 0.082 0.000 1.028 23 I CA -0.107 61.257 61.300 0.107 0.000 1.345 23 I CB 0.742 38.829 38.000 0.146 0.000 1.407 23 I HN 0.113 nan 8.210 nan 0.000 0.501 24 N N 5.022 123.770 118.700 0.080 0.000 2.456 24 N HA 0.591 5.332 4.740 0.002 0.000 0.288 24 N C -0.580 174.947 175.510 0.028 0.000 1.059 24 N CA -0.573 52.499 53.050 0.035 0.000 0.946 24 N CB 2.348 40.849 38.487 0.024 0.000 1.150 24 N HN 0.471 nan 8.380 nan 0.000 0.479 25 V N -0.816 119.053 119.914 -0.074 0.000 3.040 25 V HA 0.875 4.996 4.120 0.002 0.000 0.312 25 V C -0.393 175.383 176.094 -0.530 0.000 1.115 25 V CA -0.789 61.393 62.300 -0.197 0.000 0.998 25 V CB 1.684 33.400 31.823 -0.179 0.000 1.042 25 V HN 0.739 nan 8.190 nan 0.000 0.433 26 S N 1.380 116.628 115.700 -0.753 0.000 2.564 26 S HA 0.876 5.347 4.470 0.002 0.000 0.274 26 S C -1.283 172.658 174.600 -1.098 0.000 1.124 26 S CA -0.636 56.949 58.200 -1.024 0.000 0.869 26 S CB 1.658 64.052 63.200 -1.345 0.000 1.105 26 S HN 0.789 nan 8.310 nan 0.000 0.472 27 F N 0.541 120.224 119.950 -0.445 0.000 2.540 27 F HA 0.603 5.131 4.527 0.002 0.000 0.317 27 F C 0.307 175.674 175.800 -0.721 0.000 1.104 27 F CA -0.647 57.000 58.000 -0.587 0.000 0.913 27 F CB 1.940 40.630 39.000 -0.517 0.000 1.170 27 F HN 0.746 nan 8.300 nan 0.000 0.450 28 E N 2.949 122.777 120.200 -0.620 0.000 2.179 28 E HA 0.599 4.950 4.350 0.002 0.000 0.275 28 E C -1.692 174.582 176.600 -0.544 0.000 0.945 28 E CA -0.425 55.773 56.400 -0.336 0.000 0.792 28 E CB 1.228 30.962 29.700 0.057 0.000 1.125 28 E HN 0.488 nan 8.360 nan 0.000 0.397 29 F N 2.867 122.858 119.950 0.069 0.000 2.631 29 F HA 0.550 5.078 4.527 0.002 0.000 0.328 29 F C -0.460 175.348 175.800 0.013 0.000 1.067 29 F CA -1.088 56.883 58.000 -0.048 0.000 0.969 29 F CB 1.218 40.106 39.000 -0.187 0.000 1.332 29 F HN 0.396 nan 8.300 nan 0.000 0.490 30 F N -0.873 119.173 119.950 0.160 0.000 2.588 30 F HA 0.814 5.342 4.527 0.002 0.000 0.314 30 F C -3.252 172.575 175.800 0.044 0.000 1.069 30 F CA -3.740 54.303 58.000 0.073 0.000 0.931 30 F CB 0.651 39.688 39.000 0.062 0.000 1.260 30 F HN 0.046 nan 8.300 nan 0.000 0.465 31 P HA 0.119 nan 4.420 nan 0.000 0.262 31 P C -2.446 174.969 177.300 0.191 0.000 1.199 31 P CA -0.406 62.787 63.100 0.154 0.000 0.763 31 P CB 0.052 31.853 31.700 0.169 0.000 0.790 32 P HA 0.112 nan 4.420 nan 0.000 0.271 32 P C 0.104 177.476 177.300 0.121 0.000 1.218 32 P CA 0.089 63.209 63.100 0.033 0.000 0.780 32 P CB 1.183 32.837 31.700 -0.077 0.000 0.901 33 R N 0.193 120.783 120.500 0.149 0.000 2.397 33 R HA 0.178 4.519 4.340 0.002 0.000 0.241 33 R C 0.678 177.024 176.300 0.077 0.000 0.914 33 R CA 0.240 56.406 56.100 0.110 0.000 1.071 33 R CB 0.359 30.725 30.300 0.109 0.000 1.116 33 R HN 0.644 nan 8.270 nan 0.000 0.524 34 T N -5.849 108.748 114.554 0.071 0.000 2.816 34 T HA 0.423 4.775 4.350 0.002 0.000 0.299 34 T C 1.036 175.766 174.700 0.050 0.000 1.230 34 T CA -0.215 61.917 62.100 0.054 0.000 1.007 34 T CB 1.486 70.384 68.868 0.049 0.000 1.289 34 T HN -0.055 nan 8.240 nan 0.000 0.508 35 S N 0.266 115.992 115.700 0.043 0.000 2.368 35 S HA -0.066 4.405 4.470 0.002 0.000 0.225 35 S C 1.676 176.301 174.600 0.042 0.000 1.030 35 S CA 1.950 60.176 58.200 0.045 0.000 0.999 35 S CB -0.851 62.369 63.200 0.033 0.000 0.844 35 S HN 0.840 nan 8.310 nan 0.000 0.459 36 E N 0.945 121.165 120.200 0.033 0.000 2.051 36 E HA -0.027 4.324 4.350 0.002 0.000 0.192 36 E C 2.024 178.635 176.600 0.018 0.000 0.991 36 E CA 1.176 57.591 56.400 0.025 0.000 0.799 36 E CB -0.321 29.393 29.700 0.023 0.000 0.748 36 E HN 0.639 nan 8.360 nan 0.000 0.449 37 M N 0.309 119.923 119.600 0.022 0.000 2.159 37 M HA -0.170 4.311 4.480 0.002 0.000 0.263 37 M C 2.337 178.602 176.300 -0.058 0.000 1.063 37 M CA 1.306 56.605 55.300 -0.003 0.000 1.110 37 M CB -0.122 32.504 32.600 0.043 0.000 1.374 37 M HN 0.150 nan 8.290 nan 0.000 0.411 38 E N 0.109 120.306 120.200 -0.006 0.000 2.051 38 E HA -0.283 4.068 4.350 0.002 0.000 0.192 38 E C 1.983 178.627 176.600 0.073 0.000 0.991 38 E CA 1.418 57.831 56.400 0.022 0.000 0.799 38 E CB 0.073 29.860 29.700 0.144 0.000 0.748 38 E HN 0.334 nan 8.360 nan 0.000 0.449 39 Q N 0.225 120.079 119.800 0.089 0.000 2.030 39 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 39 Q C 2.019 178.031 176.000 0.021 0.000 0.986 39 Q CA 2.646 58.508 55.803 0.099 0.000 0.843 39 Q CB -0.657 28.113 28.738 0.053 0.000 0.904 39 Q HN 0.195 nan 8.270 nan 0.000 0.420 40 T N 1.278 115.808 114.554 -0.039 0.000 2.665 40 T HA -0.193 4.158 4.350 0.002 0.000 0.268 40 T C 1.647 176.242 174.700 -0.175 0.000 1.035 40 T CA 1.377 63.427 62.100 -0.084 0.000 1.151 40 T CB -0.529 68.294 68.868 -0.076 0.000 0.862 40 T HN 0.306 nan 8.240 nan 0.000 0.438 41 L N -0.117 120.925 121.223 -0.301 0.000 1.989 41 L HA -0.065 4.276 4.340 0.002 0.000 0.211 41 L C 2.097 178.570 176.870 -0.663 0.000 1.071 41 L CA 1.782 56.276 54.840 -0.577 0.000 0.749 41 L CB -0.821 40.749 42.059 -0.816 0.000 0.890 41 L HN 0.411 nan 8.230 nan 0.000 0.431 42 W N -0.240 120.936 121.300 -0.207 0.000 2.402 42 W HA -0.145 4.517 4.660 0.002 0.000 0.286 42 W C 2.411 178.832 176.519 -0.164 0.000 1.221 42 W CA 0.753 57.985 57.345 -0.188 0.000 1.257 42 W CB -0.572 28.809 29.460 -0.132 0.000 1.120 42 W HN 0.245 nan 8.180 nan 0.000 0.551 43 N N 0.004 118.709 118.700 0.008 0.000 2.106 43 N HA -0.140 4.601 4.740 0.002 0.000 0.188 43 N C 1.718 177.170 175.510 -0.097 0.000 1.029 43 N CA 1.817 54.848 53.050 -0.032 0.000 0.848 43 N CB -1.019 37.441 38.487 -0.046 0.000 1.007 43 N HN -0.023 nan 8.380 nan 0.000 0.423 44 S N 1.088 116.693 115.700 -0.157 0.000 2.368 44 S HA 0.024 4.495 4.470 0.002 0.000 0.225 44 S C 2.103 176.586 174.600 -0.196 0.000 1.030 44 S CA 0.578 58.678 58.200 -0.166 0.000 0.999 44 S CB -0.196 62.921 63.200 -0.138 0.000 0.844 44 S HN 0.255 nan 8.310 nan 0.000 0.459 45 I N 1.811 122.178 120.570 -0.338 0.000 2.163 45 I HA -0.226 3.945 4.170 0.002 0.000 0.243 45 I C 2.091 178.159 176.117 -0.083 0.000 1.085 45 I CA 1.274 62.382 61.300 -0.321 0.000 1.347 45 I CB -0.440 37.299 38.000 -0.435 0.000 1.044 45 I HN 0.210 nan 8.210 nan 0.000 0.408 46 D N 0.336 120.718 120.400 -0.029 0.000 2.117 46 D HA -0.203 4.438 4.640 0.002 0.000 0.197 46 D C 2.201 178.492 176.300 -0.016 0.000 0.987 46 D CA 1.148 55.151 54.000 0.006 0.000 0.829 46 D CB -0.238 40.571 40.800 0.016 0.000 0.961 46 D HN 0.128 nan 8.370 nan 0.000 0.460 47 R N 0.833 121.295 120.500 -0.064 0.000 2.070 47 R HA -0.029 4.312 4.340 0.002 0.000 0.233 47 R C 2.375 178.672 176.300 -0.005 0.000 1.137 47 R CA 1.030 57.075 56.100 -0.091 0.000 0.945 47 R CB -0.732 29.453 30.300 -0.192 0.000 0.845 47 R HN 0.170 nan 8.270 nan 0.000 0.430 48 L N 0.532 121.713 121.223 -0.070 0.000 2.291 48 L HA -0.042 4.299 4.340 0.002 0.000 0.214 48 L C 2.289 179.182 176.870 0.038 0.000 1.120 48 L CA 1.156 55.906 54.840 -0.151 0.000 0.799 48 L CB -0.486 41.191 42.059 -0.638 0.000 0.925 48 L HN 0.335 nan 8.230 nan 0.000 0.446 49 S N -0.509 115.234 115.700 0.073 0.000 2.399 49 S HA -0.186 4.285 4.470 0.002 0.000 0.231 49 S C 2.130 176.806 174.600 0.126 0.000 1.022 49 S CA 1.145 59.422 58.200 0.129 0.000 0.983 49 S CB -0.624 62.637 63.200 0.101 0.000 0.803 49 S HN 0.541 nan 8.310 nan 0.000 0.480 50 S N 1.794 117.562 115.700 0.113 0.000 2.507 50 S HA 0.136 4.607 4.470 0.002 0.000 0.235 50 S C 1.575 176.246 174.600 0.119 0.000 0.988 50 S CA 0.573 58.840 58.200 0.112 0.000 0.944 50 S CB -0.806 62.466 63.200 0.120 0.000 0.762 50 S HN 0.584 nan 8.310 nan 0.000 0.526 51 L N 0.290 121.597 121.223 0.141 0.000 2.591 51 L HA 0.259 4.600 4.340 0.002 0.000 0.228 51 L C 1.468 178.410 176.870 0.121 0.000 1.133 51 L CA 0.380 55.288 54.840 0.114 0.000 0.880 51 L CB -1.180 40.956 42.059 0.128 0.000 1.033 51 L HN 0.514 nan 8.230 nan 0.000 0.450 52 K N 0.188 120.669 120.400 0.136 0.000 3.393 52 K HA -0.160 4.161 4.320 0.002 0.000 0.272 52 K C -2.229 174.431 176.600 0.100 0.000 1.004 52 K CA 0.769 57.123 56.287 0.113 0.000 0.764 52 K CB -3.114 29.432 32.500 0.077 0.000 1.373 52 K HN 0.374 nan 8.250 nan 0.000 0.458 53 P HA 0.227 nan 4.420 nan 0.000 0.272 53 P C 0.433 177.737 177.300 0.007 0.000 1.223 53 P CA -0.220 62.873 63.100 -0.011 0.000 0.784 53 P CB 1.161 32.837 31.700 -0.042 0.000 0.923 54 K N 1.031 121.403 120.400 -0.048 0.000 2.152 54 K HA 0.002 4.323 4.320 0.002 0.000 0.206 54 K C 0.733 177.488 176.600 0.258 0.000 1.048 54 K CA 1.592 57.940 56.287 0.100 0.000 0.933 54 K CB -0.506 32.080 32.500 0.143 0.000 0.721 54 K HN 0.671 nan 8.250 nan 0.000 0.447 55 F N -3.855 116.159 119.950 0.107 0.000 2.807 55 F HA 0.455 4.983 4.527 0.002 0.000 0.316 55 F C -1.289 174.611 175.800 0.167 0.000 1.162 55 F CA -1.979 56.119 58.000 0.163 0.000 0.910 55 F CB 0.850 39.993 39.000 0.238 0.000 1.314 55 F HN -0.267 nan 8.300 nan 0.000 0.454 56 V N -0.149 120.001 119.914 0.394 0.000 3.001 56 V HA 0.978 5.099 4.120 0.002 0.000 0.314 56 V C -0.629 175.755 176.094 0.483 0.000 1.099 56 V CA -0.263 62.243 62.300 0.344 0.000 0.989 56 V CB 1.053 33.169 31.823 0.488 0.000 1.040 56 V HN 1.589 nan 8.190 nan 0.000 0.434 57 S N 1.161 117.117 115.700 0.426 0.000 2.632 57 S HA 0.923 5.394 4.470 0.002 0.000 0.289 57 S C -1.071 173.701 174.600 0.286 0.000 1.115 57 S CA -0.758 57.685 58.200 0.405 0.000 0.889 57 S CB 1.904 65.463 63.200 0.598 0.000 1.116 57 S HN 1.374 nan 8.310 nan 0.000 0.486 58 V N 2.256 122.263 119.914 0.155 0.000 2.525 58 V HA 0.524 4.645 4.120 0.002 0.000 0.299 58 V C 0.519 176.469 176.094 -0.240 0.000 1.034 58 V CA -0.505 61.822 62.300 0.044 0.000 0.863 58 V CB 1.547 33.457 31.823 0.145 0.000 0.999 58 V HN 1.194 nan 8.190 nan 0.000 0.423 59 T N 1.615 115.971 114.554 -0.330 0.000 2.855 59 T HA 0.272 4.623 4.350 0.002 0.000 0.314 59 T C -0.638 174.146 174.700 0.140 0.000 1.077 59 T CA 0.101 62.026 62.100 -0.292 0.000 1.095 59 T CB 0.580 69.448 68.868 0.001 0.000 0.987 59 T HN 0.592 nan 8.240 nan 0.000 0.546 60 Y N 0.755 121.118 120.300 0.104 0.000 2.326 60 Y HA 0.552 5.103 4.550 0.002 0.000 0.331 60 Y C 0.472 176.449 175.900 0.128 0.000 0.962 60 Y CA -0.709 57.475 58.100 0.141 0.000 1.167 60 Y CB 0.906 39.472 38.460 0.178 0.000 1.148 60 Y HN 1.096 nan 8.280 nan 0.000 0.463 61 G N 1.883 110.643 108.800 -0.066 0.000 2.531 61 G HA2 0.455 4.416 3.960 0.002 0.000 0.281 61 G HA3 0.455 4.416 3.960 0.002 0.000 0.281 61 G C 0.317 175.093 174.900 -0.206 0.000 1.382 61 G CA -0.181 44.877 45.100 -0.070 0.000 1.045 61 G HN 0.790 nan 8.290 nan 0.000 0.533 62 A N -0.610 122.142 122.820 -0.113 0.000 1.942 62 A HA 0.192 4.513 4.320 0.002 0.000 0.209 62 A C 1.299 178.818 177.584 -0.109 0.000 1.214 62 A CA 0.819 52.794 52.037 -0.103 0.000 0.686 62 A CB -0.867 18.113 19.000 -0.033 0.000 0.871 62 A HN 0.839 nan 8.150 nan 0.000 0.460 63 N N -0.144 118.509 118.700 -0.079 0.000 2.395 63 N HA 0.341 5.083 4.740 0.002 0.000 0.246 63 N C 0.837 176.305 175.510 -0.071 0.000 1.246 63 N CA 0.821 53.838 53.050 -0.056 0.000 0.879 63 N CB 0.419 38.887 38.487 -0.032 0.000 1.098 63 N HN 0.240 nan 8.380 nan 0.000 0.444 64 S N 1.768 117.444 115.700 -0.040 0.000 2.370 64 S HA -0.102 4.369 4.470 0.002 0.000 0.226 64 S C 1.926 176.519 174.600 -0.012 0.000 1.033 64 S CA 1.458 59.643 58.200 -0.025 0.000 1.011 64 S CB -1.391 61.807 63.200 -0.003 0.000 0.852 64 S HN 0.821 nan 8.310 nan 0.000 0.457 65 G N 0.424 109.221 108.800 -0.004 0.000 2.418 65 G HA2 0.068 4.029 3.960 0.002 0.000 0.217 65 G HA3 0.068 4.029 3.960 0.002 0.000 0.217 65 G C 1.558 176.469 174.900 0.018 0.000 1.158 65 G CA 1.804 46.912 45.100 0.014 0.000 0.771 65 G HN 0.746 nan 8.290 nan 0.000 0.545 66 E N 0.987 121.184 120.200 -0.005 0.000 2.110 66 E HA -0.103 4.248 4.350 0.002 0.000 0.193 66 E C 2.397 178.984 176.600 -0.022 0.000 0.988 66 E CA 1.394 57.793 56.400 -0.003 0.000 0.804 66 E CB -0.532 29.153 29.700 -0.025 0.000 0.745 66 E HN 0.581 nan 8.360 nan 0.000 0.458 67 R N -0.497 119.943 120.500 -0.099 0.000 2.115 67 R HA 0.008 4.349 4.340 0.002 0.000 0.226 67 R C 2.570 178.941 176.300 0.118 0.000 1.100 67 R CA 1.379 57.405 56.100 -0.123 0.000 0.980 67 R CB -0.366 29.776 30.300 -0.263 0.000 0.875 67 R HN 0.632 nan 8.270 nan 0.000 0.445 68 D N 0.516 120.974 120.400 0.096 0.000 2.277 68 D HA -0.066 4.575 4.640 0.002 0.000 0.208 68 D C 2.214 178.607 176.300 0.156 0.000 0.962 68 D CA 1.194 55.276 54.000 0.137 0.000 0.865 68 D CB -0.418 40.433 40.800 0.085 0.000 0.939 68 D HN 0.430 nan 8.370 nan 0.000 0.510 69 R N 0.115 120.693 120.500 0.129 0.000 2.062 69 R HA -0.026 4.315 4.340 0.002 0.000 0.229 69 R C 2.665 179.080 176.300 0.192 0.000 1.128 69 R CA 2.009 58.191 56.100 0.137 0.000 0.960 69 R CB -1.769 28.595 30.300 0.107 0.000 0.855 69 R HN 0.440 nan 8.270 nan 0.000 0.432 70 T N -0.395 114.295 114.554 0.227 0.000 2.665 70 T HA -0.241 4.110 4.350 0.002 0.000 0.268 70 T C 1.828 176.751 174.700 0.371 0.000 1.035 70 T CA 1.624 63.901 62.100 0.296 0.000 1.151 70 T CB -0.542 68.575 68.868 0.415 0.000 0.862 70 T HN 0.795 nan 8.240 nan 0.000 0.438 71 H N 0.474 119.716 119.070 0.286 0.000 2.353 71 H HA -0.099 4.458 4.556 0.002 0.000 0.300 71 H C 2.548 178.008 175.328 0.220 0.000 1.090 71 H CA 1.368 57.593 56.048 0.296 0.000 1.327 71 H CB 0.116 30.012 29.762 0.222 0.000 1.383 71 H HN 0.465 nan 8.280 nan 0.000 0.508 72 S N 0.195 116.020 115.700 0.207 0.000 2.383 72 S HA -0.111 4.360 4.470 0.002 0.000 0.227 72 S C 2.125 176.842 174.600 0.194 0.000 1.026 72 S CA 1.142 59.404 58.200 0.103 0.000 0.981 72 S CB -0.529 62.721 63.200 0.083 0.000 0.818 72 S HN 0.434 nan 8.310 nan 0.000 0.472 73 I N 1.250 121.965 120.570 0.242 0.000 2.353 73 I HA -0.091 4.080 4.170 0.002 0.000 0.248 73 I C 2.275 178.555 176.117 0.271 0.000 1.119 73 I CA 0.771 62.239 61.300 0.281 0.000 1.417 73 I CB -0.344 37.742 38.000 0.144 0.000 1.078 73 I HN 0.262 nan 8.210 nan 0.000 0.421 74 I N 1.622 122.352 120.570 0.266 0.000 2.179 74 I HA -0.305 3.866 4.170 0.002 0.000 0.242 74 I C 3.112 179.381 176.117 0.254 0.000 1.088 74 I CA 1.973 63.430 61.300 0.261 0.000 1.357 74 I CB -1.473 36.709 38.000 0.303 0.000 1.051 74 I HN 0.222 nan 8.210 nan 0.000 0.409 75 K N 1.099 121.651 120.400 0.254 0.000 2.026 75 K HA -0.108 4.213 4.320 0.002 0.000 0.208 75 K C 2.320 179.005 176.600 0.142 0.000 1.048 75 K CA 1.555 57.946 56.287 0.172 0.000 0.929 75 K CB -1.820 30.727 32.500 0.078 0.000 0.713 75 K HN 0.502 nan 8.250 nan 0.000 0.439 76 G N 0.891 109.796 108.800 0.174 0.000 2.440 76 G HA2 -0.183 3.778 3.960 0.002 0.000 0.218 76 G HA3 -0.183 3.778 3.960 0.002 0.000 0.218 76 G C 1.812 176.845 174.900 0.222 0.000 1.154 76 G CA 1.126 46.309 45.100 0.138 0.000 0.767 76 G HN 0.527 nan 8.290 nan 0.000 0.552 77 I N 1.307 122.084 120.570 0.344 0.000 2.252 77 I HA -0.081 4.090 4.170 0.002 0.000 0.245 77 I C 3.404 179.632 176.117 0.186 0.000 1.102 77 I CA 1.599 63.074 61.300 0.291 0.000 1.385 77 I CB -0.269 37.857 38.000 0.210 0.000 1.064 77 I HN 0.307 nan 8.210 nan 0.000 0.414 78 K N 0.438 120.935 120.400 0.162 0.000 2.026 78 K HA -0.220 4.101 4.320 0.002 0.000 0.208 78 K C 1.697 178.350 176.600 0.088 0.000 1.048 78 K CA 2.068 58.430 56.287 0.124 0.000 0.929 78 K CB -1.106 31.467 32.500 0.121 0.000 0.713 78 K HN 0.322 nan 8.250 nan 0.000 0.439 79 D N -0.211 120.230 120.400 0.069 0.000 2.087 79 D HA -0.152 4.489 4.640 0.002 0.000 0.192 79 D C 2.092 178.405 176.300 0.022 0.000 0.993 79 D CA 1.376 55.394 54.000 0.030 0.000 0.828 79 D CB -0.316 40.483 40.800 -0.003 0.000 0.968 79 D HN 0.458 nan 8.370 nan 0.000 0.448 80 R N 0.059 120.571 120.500 0.019 0.000 2.091 80 R HA -0.128 4.213 4.340 0.002 0.000 0.238 80 R C 1.977 178.307 176.300 0.049 0.000 1.136 80 R CA 2.061 58.169 56.100 0.014 0.000 0.959 80 R CB -0.016 30.290 30.300 0.010 0.000 0.856 80 R HN 0.372 nan 8.270 nan 0.000 0.437 81 T N -5.536 109.067 114.554 0.082 0.000 2.969 81 T HA 0.233 4.585 4.350 0.002 0.000 0.250 81 T C 1.227 175.976 174.700 0.082 0.000 1.021 81 T CA 0.530 62.682 62.100 0.086 0.000 1.003 81 T CB 0.917 69.853 68.868 0.113 0.000 1.040 81 T HN 0.358 nan 8.240 nan 0.000 0.492 82 G N 1.708 110.558 108.800 0.084 0.000 2.148 82 G HA2 -0.203 3.758 3.960 0.002 0.000 0.254 82 G HA3 -0.203 3.758 3.960 0.002 0.000 0.254 82 G C -0.060 174.897 174.900 0.095 0.000 0.981 82 G CA 0.354 45.500 45.100 0.077 0.000 0.670 82 G HN 0.657 nan 8.290 nan 0.000 0.528 83 L N 0.249 121.545 121.223 0.122 0.000 2.421 83 L HA 0.448 4.789 4.340 0.002 0.000 0.263 83 L C 1.041 178.010 176.870 0.165 0.000 1.122 83 L CA -0.702 54.228 54.840 0.149 0.000 0.804 83 L CB 0.959 43.127 42.059 0.180 0.000 1.150 83 L HN 0.324 nan 8.230 nan 0.000 0.457 84 E N 1.662 121.976 120.200 0.191 0.000 2.299 84 E HA 0.338 4.689 4.350 0.002 0.000 0.272 84 E C -0.948 175.808 176.600 0.260 0.000 1.043 84 E CA -0.499 56.025 56.400 0.207 0.000 0.895 84 E CB 0.937 30.779 29.700 0.237 0.000 1.011 84 E HN 0.604 nan 8.360 nan 0.000 0.432 85 A N 3.879 126.821 122.820 0.202 0.000 2.287 85 A HA 0.653 4.974 4.320 0.002 0.000 0.317 85 A C -0.681 176.962 177.584 0.098 0.000 1.220 85 A CA -0.376 51.783 52.037 0.203 0.000 0.835 85 A CB 1.478 20.596 19.000 0.196 0.000 1.180 85 A HN 0.659 nan 8.150 nan 0.000 0.500 86 A N 5.055 127.896 122.820 0.035 0.000 2.258 86 A HA 0.789 5.110 4.320 0.002 0.000 0.316 86 A C -2.675 174.871 177.584 -0.063 0.000 1.279 86 A CA -1.710 50.198 52.037 -0.214 0.000 0.876 86 A CB 0.501 18.993 19.000 -0.848 0.000 1.170 86 A HN 0.591 nan 8.150 nan 0.000 0.520 87 P HA 0.210 nan 4.420 nan 0.000 0.281 87 P C -0.800 176.515 177.300 0.025 0.000 1.249 87 P CA -0.100 62.974 63.100 -0.042 0.000 0.810 87 P CB 0.693 32.239 31.700 -0.257 0.000 1.008 88 H N 1.052 120.100 119.070 -0.036 0.000 2.548 88 H HA 0.388 4.945 4.556 0.002 0.000 0.331 88 H C -0.409 174.782 175.328 -0.228 0.000 1.093 88 H CA -0.681 55.341 56.048 -0.044 0.000 1.367 88 H CB 1.286 31.121 29.762 0.121 0.000 1.455 88 H HN 0.262 nan 8.280 nan 0.000 0.519 89 L N 3.099 124.198 121.223 -0.205 0.000 2.385 89 L HA 0.273 4.614 4.340 0.002 0.000 0.273 89 L C -0.031 176.727 176.870 -0.188 0.000 0.990 89 L CA -0.356 54.196 54.840 -0.481 0.000 0.821 89 L CB 1.876 43.710 42.059 -0.376 0.000 1.279 89 L HN 0.761 nan 8.230 nan 0.000 0.412 90 T N -0.046 114.464 114.554 -0.072 0.000 2.949 90 T HA 0.357 4.708 4.350 0.002 0.000 0.287 90 T C 0.652 175.400 174.700 0.081 0.000 1.034 90 T CA -0.522 61.640 62.100 0.103 0.000 1.018 90 T CB 1.222 70.241 68.868 0.252 0.000 1.135 90 T HN 0.641 nan 8.240 nan 0.000 0.532 91 C N 0.846 120.182 119.300 0.061 0.000 2.697 91 C HA 0.393 4.854 4.460 0.002 0.000 0.267 91 C C 0.724 175.738 174.990 0.039 0.000 1.278 91 C CA -0.656 58.379 59.018 0.029 0.000 1.708 91 C CB -1.637 26.094 27.740 -0.015 0.000 1.860 91 C HN 0.632 nan 8.230 nan 0.000 0.589 92 I N 2.125 122.743 120.570 0.079 0.000 2.588 92 I HA 0.213 4.384 4.170 0.002 0.000 0.283 92 I C 1.080 177.241 176.117 0.073 0.000 1.119 92 I CA 0.939 62.278 61.300 0.064 0.000 1.419 92 I CB -1.068 36.977 38.000 0.075 0.000 1.394 92 I HN 0.568 nan 8.210 nan 0.000 0.562 93 D N 3.557 123.980 120.400 0.038 0.000 2.686 93 D HA 0.076 4.717 4.640 0.002 0.000 0.235 93 D C 0.198 176.529 176.300 0.051 0.000 1.160 93 D CA 0.968 54.988 54.000 0.034 0.000 0.645 93 D CB -1.383 39.433 40.800 0.027 0.000 1.039 93 D HN 1.147 nan 8.370 nan 0.000 0.423 94 A N -0.359 122.488 122.820 0.046 0.000 2.540 94 A HA 0.905 5.226 4.320 0.002 0.000 0.297 94 A C 0.296 177.896 177.584 0.026 0.000 1.056 94 A CA 0.356 52.423 52.037 0.050 0.000 0.700 94 A CB 1.426 20.475 19.000 0.082 0.000 1.280 94 A HN 1.535 nan 8.150 nan 0.000 0.398 95 T N 0.026 114.594 114.554 0.022 0.000 2.918 95 T HA 0.596 4.947 4.350 0.002 0.000 0.283 95 T C -1.991 172.715 174.700 0.010 0.000 1.001 95 T CA -1.695 60.411 62.100 0.011 0.000 1.041 95 T CB 1.182 70.056 68.868 0.010 0.000 1.028 95 T HN 0.191 nan 8.240 nan 0.000 0.511 96 P HA -0.098 nan 4.420 nan 0.000 0.217 96 P C 1.077 178.381 177.300 0.007 0.000 1.148 96 P CA 1.015 64.118 63.100 0.004 0.000 0.828 96 P CB 0.056 31.757 31.700 0.002 0.000 0.783 97 D N -0.602 119.803 120.400 0.009 0.000 2.117 97 D HA -0.133 4.508 4.640 0.002 0.000 0.198 97 D C 1.839 178.148 176.300 0.015 0.000 0.982 97 D CA 1.071 55.078 54.000 0.011 0.000 0.828 97 D CB -0.254 40.552 40.800 0.011 0.000 0.967 97 D HN 0.351 nan 8.370 nan 0.000 0.464 98 E N 0.613 120.824 120.200 0.018 0.000 2.072 98 E HA -0.094 4.257 4.350 0.002 0.000 0.191 98 E C 2.468 179.080 176.600 0.021 0.000 0.985 98 E CA 0.406 56.820 56.400 0.023 0.000 0.801 98 E CB -0.077 29.642 29.700 0.033 0.000 0.750 98 E HN 0.238 nan 8.360 nan 0.000 0.452 99 L N 0.711 121.945 121.223 0.018 0.000 2.042 99 L HA -0.212 4.129 4.340 0.002 0.000 0.210 99 L C 2.598 179.472 176.870 0.006 0.000 1.076 99 L CA 1.350 56.194 54.840 0.006 0.000 0.749 99 L CB -0.452 41.604 42.059 -0.005 0.000 0.893 99 L HN 0.083 nan 8.230 nan 0.000 0.432 100 R N -0.793 119.715 120.500 0.013 0.000 2.096 100 R HA -0.111 4.230 4.340 0.002 0.000 0.235 100 R C 2.281 178.606 176.300 0.040 0.000 1.127 100 R CA 1.736 57.851 56.100 0.026 0.000 0.968 100 R CB -0.655 29.658 30.300 0.021 0.000 0.861 100 R HN 0.351 nan 8.270 nan 0.000 0.440 101 T N 1.549 116.119 114.554 0.027 0.000 2.701 101 T HA -0.067 4.284 4.350 0.002 0.000 0.263 101 T C 1.949 176.658 174.700 0.014 0.000 1.040 101 T CA 1.132 63.248 62.100 0.026 0.000 1.147 101 T CB -0.138 68.740 68.868 0.018 0.000 0.865 101 T HN 0.132 nan 8.240 nan 0.000 0.426 102 I N 1.362 121.923 120.570 -0.014 0.000 2.208 102 I HA -0.220 3.951 4.170 0.002 0.000 0.245 102 I C 2.902 178.999 176.117 -0.034 0.000 1.097 102 I CA 1.198 62.437 61.300 -0.101 0.000 1.363 102 I CB -0.490 37.462 38.000 -0.080 0.000 1.051 102 I HN 0.206 nan 8.210 nan 0.000 0.413 103 A N 0.806 123.679 122.820 0.088 0.000 1.877 103 A HA -0.186 4.135 4.320 0.002 0.000 0.216 103 A C 2.417 180.247 177.584 0.410 0.000 1.186 103 A CA 1.358 53.525 52.037 0.217 0.000 0.620 103 A CB -0.543 18.498 19.000 0.068 0.000 0.822 103 A HN 0.294 nan 8.150 nan 0.000 0.443 104 R N -0.344 120.304 120.500 0.248 0.000 2.081 104 R HA -0.137 4.204 4.340 0.002 0.000 0.235 104 R C 1.537 177.992 176.300 0.259 0.000 1.131 104 R CA 1.586 57.825 56.100 0.232 0.000 0.960 104 R CB -0.466 29.904 30.300 0.117 0.000 0.856 104 R HN 0.478 nan 8.270 nan 0.000 0.436 105 D N -0.373 120.120 120.400 0.156 0.000 2.178 105 D HA -0.144 4.497 4.640 0.002 0.000 0.202 105 D C 1.667 178.071 176.300 0.173 0.000 0.974 105 D CA 1.131 55.198 54.000 0.112 0.000 0.841 105 D CB -0.218 40.579 40.800 -0.004 0.000 0.953 105 D HN 0.179 nan 8.370 nan 0.000 0.478 106 Y N 0.033 120.439 120.300 0.177 0.000 2.163 106 Y HA -0.160 4.391 4.550 0.002 0.000 0.288 106 Y C 2.330 178.407 175.900 0.295 0.000 1.136 106 Y CA 0.583 58.785 58.100 0.171 0.000 1.147 106 Y CB -0.663 37.889 38.460 0.153 0.000 0.987 106 Y HN 0.156 nan 8.280 nan 0.000 0.509 107 W N 1.525 123.064 121.300 0.397 0.000 2.333 107 W HA -0.254 4.407 4.660 0.002 0.000 0.316 107 W C 1.494 178.079 176.519 0.110 0.000 1.215 107 W CA 2.013 59.466 57.345 0.180 0.000 1.278 107 W CB -0.607 28.854 29.460 0.002 0.000 1.154 107 W HN 0.133 nan 8.180 nan 0.000 0.486 108 N N 0.803 119.732 118.700 0.382 0.000 2.348 108 N HA -0.170 4.571 4.740 0.002 0.000 0.185 108 N C 0.908 176.492 175.510 0.122 0.000 1.019 108 N CA 1.221 54.406 53.050 0.225 0.000 0.880 108 N CB -0.833 37.782 38.487 0.213 0.000 0.965 108 N HN 0.265 nan 8.380 nan 0.000 0.437 109 N N 0.013 118.810 118.700 0.161 0.000 2.383 109 N HA 0.063 4.804 4.740 0.002 0.000 0.192 109 N C 0.972 176.543 175.510 0.101 0.000 1.141 109 N CA 0.531 53.675 53.050 0.156 0.000 0.851 109 N CB 0.562 39.209 38.487 0.266 0.000 0.976 109 N HN 0.315 nan 8.380 nan 0.000 0.465 110 G N 0.741 109.538 108.800 -0.004 0.000 2.157 110 G HA2 -0.259 3.702 3.960 0.002 0.000 0.248 110 G HA3 -0.259 3.702 3.960 0.002 0.000 0.248 110 G C -0.141 174.729 174.900 -0.049 0.000 0.979 110 G CA -0.288 44.762 45.100 -0.084 0.000 0.650 110 G HN 0.234 nan 8.290 nan 0.000 0.529 111 I N 1.935 122.538 120.570 0.054 0.000 2.313 111 I HA 0.389 4.560 4.170 0.002 0.000 0.286 111 I C 1.224 177.427 176.117 0.143 0.000 1.091 111 I CA -0.685 60.670 61.300 0.093 0.000 1.216 111 I CB 0.991 39.069 38.000 0.130 0.000 1.434 111 I HN 0.083 nan 8.210 nan 0.000 0.487 112 R N 4.013 124.538 120.500 0.043 0.000 2.466 112 R HA 0.217 4.558 4.340 0.002 0.000 0.279 112 R C 0.066 176.581 176.300 0.358 0.000 0.976 112 R CA -0.116 56.056 56.100 0.121 0.000 1.081 112 R CB -0.427 29.658 30.300 -0.358 0.000 1.215 112 R HN 0.608 nan 8.270 nan 0.000 0.546 113 H N 0.242 119.390 119.070 0.130 0.000 2.658 113 H HA 0.517 5.074 4.556 0.002 0.000 0.337 113 H C -1.087 174.200 175.328 -0.067 0.000 1.009 113 H CA -0.609 55.451 56.048 0.021 0.000 1.231 113 H CB 1.107 30.804 29.762 -0.107 0.000 1.508 113 H HN -0.066 nan 8.280 nan 0.000 0.517 114 I N 5.623 126.256 120.570 0.105 0.000 2.545 114 I HA 0.164 4.335 4.170 0.002 0.000 0.292 114 I C -0.444 175.568 176.117 -0.175 0.000 1.040 114 I CA -1.202 59.983 61.300 -0.192 0.000 1.068 114 I CB 2.373 40.175 38.000 -0.329 0.000 1.251 114 I HN 0.354 nan 8.210 nan 0.000 0.424 115 V N 5.480 125.229 119.914 -0.275 0.000 2.339 115 V HA 0.339 4.460 4.120 0.002 0.000 0.261 115 V C 0.664 176.623 176.094 -0.225 0.000 1.058 115 V CA -0.491 61.635 62.300 -0.290 0.000 0.897 115 V CB 0.829 32.312 31.823 -0.567 0.000 1.052 115 V HN 0.801 nan 8.190 nan 0.000 0.480 116 A N 7.397 130.126 122.820 -0.153 0.000 2.347 116 A HA 0.781 5.102 4.320 0.002 0.000 0.287 116 A C -0.482 177.067 177.584 -0.059 0.000 1.199 116 A CA -0.108 51.862 52.037 -0.111 0.000 0.851 116 A CB 0.014 18.960 19.000 -0.090 0.000 1.118 116 A HN 0.786 nan 8.150 nan 0.000 0.525 117 L N 1.692 122.899 121.223 -0.027 0.000 2.350 117 L HA 0.567 4.908 4.340 0.002 0.000 0.260 117 L C 1.470 178.375 176.870 0.058 0.000 1.015 117 L CA -0.969 53.894 54.840 0.039 0.000 0.821 117 L CB 1.350 43.457 42.059 0.079 0.000 1.370 117 L HN 0.759 nan 8.230 nan 0.000 0.416 118 R N 1.268 121.818 120.500 0.083 0.000 2.062 118 R HA 0.243 4.584 4.340 0.002 0.000 0.226 118 R C 0.256 176.601 176.300 0.075 0.000 1.125 118 R CA 1.187 57.323 56.100 0.060 0.000 0.966 118 R CB 0.151 30.489 30.300 0.064 0.000 0.861 118 R HN 0.959 nan 8.270 nan 0.000 0.433 119 G N 1.503 110.374 108.800 0.118 0.000 2.617 119 G HA2 -0.146 3.815 3.960 0.002 0.000 0.686 119 G HA3 -0.146 3.815 3.960 0.002 0.000 0.686 119 G C -1.497 173.474 174.900 0.118 0.000 1.214 119 G CA -0.361 44.822 45.100 0.138 0.000 0.796 119 G HN 0.251 nan 8.290 nan 0.000 0.654 120 D N 0.313 120.784 120.400 0.120 0.000 2.414 120 D HA 0.313 4.954 4.640 0.002 0.000 0.242 120 D C 1.116 177.445 176.300 0.047 0.000 1.129 120 D CA 0.282 54.330 54.000 0.080 0.000 0.885 120 D CB 0.897 41.731 40.800 0.056 0.000 1.198 120 D HN 0.449 nan 8.370 nan 0.000 0.437 121 L N 4.438 125.677 121.223 0.028 0.000 2.313 121 L HA 0.237 4.578 4.340 0.002 0.000 0.282 121 L C -1.547 175.320 176.870 -0.005 0.000 1.092 121 L CA -1.587 53.258 54.840 0.009 0.000 0.831 121 L CB 0.219 42.281 42.059 0.004 0.000 1.159 121 L HN 0.166 nan 8.230 nan 0.000 0.442 122 P HA 0.253 nan 4.420 nan 0.000 0.271 122 P C -2.219 175.071 177.300 -0.017 0.000 1.216 122 P CA -0.837 62.256 63.100 -0.012 0.000 0.776 122 P CB -0.112 31.583 31.700 -0.009 0.000 0.881 130 M N 0.220 119.702 119.600 -0.196 0.000 2.291 130 M HA 0.842 5.323 4.480 0.002 0.000 0.324 130 M C -0.298 175.842 176.300 -0.267 0.000 1.148 130 M CA -0.581 54.631 55.300 -0.147 0.000 1.104 130 M CB 1.044 33.617 32.600 -0.046 0.000 1.483 130 M HN 0.473 nan 8.290 nan 0.000 0.467 131 Y N -0.258 120.034 120.300 -0.014 0.000 2.596 131 Y HA 0.590 5.141 4.550 0.002 0.000 0.326 131 Y C 1.474 177.364 175.900 -0.016 0.000 1.167 131 Y CA -0.213 57.875 58.100 -0.021 0.000 1.246 131 Y CB 1.411 39.852 38.460 -0.031 0.000 1.347 131 Y HN 0.906 nan 8.280 nan 0.000 0.515 132 A N 0.095 123.022 122.820 0.178 0.000 1.927 132 A HA -0.262 4.059 4.320 0.002 0.000 0.220 132 A C 2.162 179.785 177.584 0.064 0.000 1.185 132 A CA 2.691 54.782 52.037 0.089 0.000 0.639 132 A CB -1.437 17.613 19.000 0.084 0.000 0.820 132 A HN 0.792 nan 8.150 nan 0.000 0.451 133 S N 0.068 115.815 115.700 0.077 0.000 2.399 133 S HA -0.192 4.279 4.470 0.002 0.000 0.231 133 S C 1.405 176.030 174.600 0.042 0.000 1.022 133 S CA 1.382 59.609 58.200 0.044 0.000 0.983 133 S CB -0.515 62.703 63.200 0.029 0.000 0.803 133 S HN 0.605 nan 8.310 nan 0.000 0.480 134 D N 1.380 121.819 120.400 0.065 0.000 2.117 134 D HA 0.002 4.644 4.640 0.002 0.000 0.198 134 D C 1.914 178.225 176.300 0.018 0.000 0.982 134 D CA 0.808 54.834 54.000 0.044 0.000 0.828 134 D CB -0.347 40.487 40.800 0.056 0.000 0.967 134 D HN 0.342 nan 8.370 nan 0.000 0.464 135 L N 1.067 122.297 121.223 0.011 0.000 2.046 135 L HA -0.134 4.207 4.340 0.002 0.000 0.208 135 L C 2.281 179.134 176.870 -0.029 0.000 1.077 135 L CA 1.237 56.067 54.840 -0.017 0.000 0.747 135 L CB -0.467 41.575 42.059 -0.028 0.000 0.896 135 L HN -0.168 nan 8.230 nan 0.000 0.432 136 V N -0.680 119.225 119.914 -0.016 0.000 2.287 136 V HA -0.330 3.791 4.120 0.002 0.000 0.248 136 V C 2.473 178.566 176.094 -0.002 0.000 1.053 136 V CA 2.324 64.615 62.300 -0.015 0.000 1.027 136 V CB -1.235 30.586 31.823 -0.003 0.000 0.646 136 V HN 0.541 nan 8.190 nan 0.000 0.447 137 T N 0.286 114.842 114.554 0.004 0.000 2.746 137 T HA -0.193 4.158 4.350 0.002 0.000 0.267 137 T C 1.904 176.608 174.700 0.006 0.000 1.039 137 T CA 1.920 64.024 62.100 0.007 0.000 1.142 137 T CB -0.338 68.534 68.868 0.008 0.000 0.866 137 T HN 0.401 nan 8.240 nan 0.000 0.444 138 L N 0.600 121.823 121.223 0.000 0.000 1.989 138 L HA -0.086 4.255 4.340 0.002 0.000 0.211 138 L C 2.309 179.182 176.870 0.005 0.000 1.071 138 L CA 1.514 56.353 54.840 -0.002 0.000 0.749 138 L CB -0.362 41.690 42.059 -0.010 0.000 0.890 138 L HN 0.257 nan 8.230 nan 0.000 0.431 139 L N -0.292 120.921 121.223 -0.017 0.000 2.042 139 L HA -0.233 4.108 4.340 0.002 0.000 0.210 139 L C 2.703 179.664 176.870 0.152 0.000 1.076 139 L CA 1.105 55.936 54.840 -0.014 0.000 0.749 139 L CB -0.678 41.274 42.059 -0.179 0.000 0.893 139 L HN 0.232 nan 8.230 nan 0.000 0.432 140 K N 0.307 120.764 120.400 0.095 0.000 2.209 140 K HA -0.149 4.172 4.320 0.002 0.000 0.204 140 K C 1.874 178.489 176.600 0.026 0.000 1.048 140 K CA 1.142 57.480 56.287 0.084 0.000 0.940 140 K CB -0.124 32.402 32.500 0.043 0.000 0.729 140 K HN 0.476 nan 8.250 nan 0.000 0.451 141 E N 0.074 120.285 120.200 0.019 0.000 2.158 141 E HA -0.076 4.275 4.350 0.002 0.000 0.191 141 E C 1.954 178.535 176.600 -0.031 0.000 0.982 141 E CA 0.525 56.918 56.400 -0.011 0.000 0.823 141 E CB 0.175 29.872 29.700 -0.005 0.000 0.766 141 E HN -0.047 nan 8.360 nan 0.000 0.468 142 V N 0.866 120.786 119.914 0.010 0.000 2.283 142 V HA -0.029 4.092 4.120 0.002 0.000 0.243 142 V C 0.850 176.820 176.094 -0.205 0.000 1.039 142 V CA 1.343 63.636 62.300 -0.011 0.000 1.016 142 V CB -0.065 31.843 31.823 0.141 0.000 0.650 142 V HN 0.286 nan 8.190 nan 0.000 0.449 143 A N -0.871 121.799 122.820 -0.251 0.000 2.564 143 A HA 0.530 4.851 4.320 0.002 0.000 0.291 143 A C -1.374 175.862 177.584 -0.580 0.000 1.102 143 A CA -0.307 51.212 52.037 -0.864 0.000 0.660 143 A CB 0.930 18.666 19.000 -2.108 0.000 1.283 143 A HN 0.118 nan 8.150 nan 0.000 0.430 144 D N 0.734 120.739 120.400 -0.658 0.000 2.688 144 D HA 0.433 5.074 4.640 0.002 0.000 0.228 144 D C -0.669 175.670 176.300 0.065 0.000 1.116 144 D CA 0.245 54.148 54.000 -0.162 0.000 1.023 144 D CB -0.988 39.782 40.800 -0.049 0.000 1.100 144 D HN 0.264 nan 8.370 nan 0.000 0.487 145 F N 0.724 120.760 119.950 0.143 0.000 2.496 145 F HA 0.124 4.652 4.527 0.002 0.000 0.344 145 F C 1.332 177.196 175.800 0.105 0.000 1.155 145 F CA -0.385 57.760 58.000 0.242 0.000 1.302 145 F CB 0.500 39.599 39.000 0.165 0.000 1.159 145 F HN 0.064 nan 8.300 nan 0.000 0.595 146 D N 3.168 123.733 120.400 0.275 0.000 2.295 146 D HA 0.346 4.987 4.640 0.002 0.000 0.248 146 D C -0.695 175.638 176.300 0.055 0.000 1.154 146 D CA 0.022 54.033 54.000 0.018 0.000 0.857 146 D CB 0.384 41.074 40.800 -0.184 0.000 1.117 146 D HN 0.315 nan 8.370 nan 0.000 0.468 147 I N 2.196 122.765 120.570 -0.001 0.000 2.509 147 I HA 0.264 4.435 4.170 0.002 0.000 0.293 147 I C -0.062 176.039 176.117 -0.027 0.000 1.020 147 I CA -0.776 60.539 61.300 0.024 0.000 1.088 147 I CB 2.084 40.097 38.000 0.021 0.000 1.267 147 I HN 0.169 nan 8.210 nan 0.000 0.430 148 S N 4.484 120.182 115.700 -0.004 0.000 2.532 148 S HA 0.805 5.276 4.470 0.002 0.000 0.301 148 S C -0.462 174.093 174.600 -0.074 0.000 1.083 148 S CA -0.682 57.493 58.200 -0.042 0.000 1.025 148 S CB 2.457 65.636 63.200 -0.035 0.000 1.056 148 S HN 0.498 nan 8.310 nan 0.000 0.494 149 V N -0.953 118.922 119.914 -0.066 0.000 3.160 149 V HA 1.018 5.139 4.120 0.002 0.000 0.310 149 V C -0.325 175.730 176.094 -0.066 0.000 1.181 149 V CA -1.409 60.858 62.300 -0.055 0.000 1.047 149 V CB 1.206 33.019 31.823 -0.017 0.000 1.068 149 V HN 0.986 nan 8.190 nan 0.000 0.441 150 A N 0.990 123.777 122.820 -0.055 0.000 2.316 150 A HA 0.963 5.284 4.320 0.002 0.000 0.284 150 A C 0.238 177.682 177.584 -0.234 0.000 1.115 150 A CA 0.076 52.016 52.037 -0.162 0.000 0.812 150 A CB 0.680 19.608 19.000 -0.120 0.000 1.064 150 A HN 2.390 nan 8.150 nan 0.000 0.489 151 A N 0.853 123.412 122.820 -0.435 0.000 2.454 151 A HA 0.747 5.068 4.320 0.002 0.000 0.302 151 A C -1.623 175.493 177.584 -0.780 0.000 1.079 151 A CA -0.452 51.404 52.037 -0.302 0.000 0.731 151 A CB 0.953 19.989 19.000 0.060 0.000 1.299 151 A HN 0.828 nan 8.150 nan 0.000 0.413 152 Y N 1.298 121.435 120.300 -0.271 0.000 2.526 152 Y HA 0.368 4.919 4.550 0.002 0.000 0.328 152 Y C -2.110 173.291 175.900 -0.832 0.000 0.995 152 Y CA -1.932 55.938 58.100 -0.382 0.000 1.304 152 Y CB 1.598 39.973 38.460 -0.141 0.000 1.096 152 Y HN 0.516 nan 8.280 nan 0.000 0.499 153 P HA -0.169 nan 4.420 nan 0.000 0.217 153 P C 0.319 177.382 177.300 -0.396 0.000 1.148 153 P CA 1.627 64.116 63.100 -1.018 0.000 0.828 153 P CB 0.383 31.737 31.700 -0.577 0.000 0.783 154 E N -1.114 118.956 120.200 -0.215 0.000 2.499 154 E HA 0.240 4.591 4.350 0.002 0.000 0.199 154 E C -0.710 175.861 176.600 -0.047 0.000 1.016 154 E CA -0.305 56.044 56.400 -0.085 0.000 0.933 154 E CB 0.377 30.049 29.700 -0.047 0.000 1.050 154 E HN -0.188 nan 8.360 nan 0.000 0.462 155 V N 2.003 121.895 119.914 -0.036 0.000 3.456 155 V HA -0.241 3.880 4.120 0.002 0.000 0.495 155 V C 0.100 176.163 176.094 -0.052 0.000 0.682 155 V CA 0.284 62.590 62.300 0.010 0.000 2.042 155 V CB -0.863 30.965 31.823 0.009 0.000 2.479 155 V HN 0.620 nan 8.190 nan 0.000 0.506 156 H N 8.729 127.662 119.070 -0.229 0.000 3.034 156 H HA 0.067 4.624 4.556 0.002 0.000 0.324 156 H C -1.053 174.117 175.328 -0.262 0.000 1.015 156 H CA -0.443 55.293 56.048 -0.521 0.000 1.429 156 H CB 1.711 31.045 29.762 -0.715 0.000 1.429 156 H HN 0.529 nan 8.280 nan 0.000 0.585 157 P HA -0.138 nan 4.420 nan 0.000 0.223 157 P C 0.584 177.838 177.300 -0.076 0.000 1.144 157 P CA 1.230 64.175 63.100 -0.259 0.000 0.783 157 P CB 0.291 31.805 31.700 -0.310 0.000 0.771 158 E N -0.612 119.677 120.200 0.148 0.000 2.400 158 E HA 0.198 4.549 4.350 0.002 0.000 0.195 158 E C 0.804 177.465 176.600 0.101 0.000 1.012 158 E CA -0.339 56.168 56.400 0.179 0.000 0.875 158 E CB 0.078 29.936 29.700 0.264 0.000 0.859 158 E HN 0.172 nan 8.360 nan 0.000 0.498 159 A N 1.985 124.862 122.820 0.096 0.000 2.531 159 A HA -0.070 4.251 4.320 0.002 0.000 0.236 159 A C 1.158 178.745 177.584 0.004 0.000 1.062 159 A CA 0.122 52.167 52.037 0.014 0.000 0.760 159 A CB 0.247 19.256 19.000 0.014 0.000 0.995 159 A HN 0.230 nan 8.150 nan 0.000 0.501 160 K N 1.100 121.493 120.400 -0.012 0.000 2.283 160 K HA 0.020 4.341 4.320 0.002 0.000 0.202 160 K C 0.411 177.008 176.600 -0.006 0.000 1.048 160 K CA 1.222 57.504 56.287 -0.010 0.000 0.948 160 K CB -0.316 32.173 32.500 -0.018 0.000 0.742 160 K HN 0.910 nan 8.250 nan 0.000 0.458 161 S N -2.081 113.617 115.700 -0.003 0.000 2.611 161 S HA 0.536 5.007 4.470 0.002 0.000 0.270 161 S C 0.441 175.050 174.600 0.015 0.000 1.131 161 S CA -0.566 57.636 58.200 0.004 0.000 0.826 161 S CB 1.169 64.370 63.200 0.000 0.000 1.095 161 S HN 0.024 nan 8.310 nan 0.000 0.461 162 A N 0.696 123.531 122.820 0.025 0.000 1.933 162 A HA -0.059 4.262 4.320 0.002 0.000 0.218 162 A C 2.096 179.710 177.584 0.049 0.000 1.175 162 A CA 2.208 54.274 52.037 0.049 0.000 0.628 162 A CB -1.210 17.822 19.000 0.052 0.000 0.814 162 A HN 0.821 nan 8.150 nan 0.000 0.444 163 Q N -0.447 119.367 119.800 0.024 0.000 2.050 163 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 163 Q C 2.266 178.268 176.000 0.005 0.000 0.980 163 Q CA 2.111 57.920 55.803 0.010 0.000 0.840 163 Q CB -0.519 28.218 28.738 -0.002 0.000 0.898 163 Q HN 0.626 nan 8.270 nan 0.000 0.424 164 A N 0.129 122.947 122.820 -0.003 0.000 1.902 164 A HA -0.209 4.112 4.320 0.002 0.000 0.217 164 A C 1.889 179.465 177.584 -0.014 0.000 1.181 164 A CA 1.858 53.883 52.037 -0.021 0.000 0.623 164 A CB -0.802 18.177 19.000 -0.034 0.000 0.818 164 A HN 0.447 nan 8.150 nan 0.000 0.443 165 D N -0.716 119.693 120.400 0.016 0.000 2.117 165 D HA -0.123 4.518 4.640 0.002 0.000 0.197 165 D C 1.754 178.112 176.300 0.097 0.000 0.987 165 D CA 1.069 55.099 54.000 0.050 0.000 0.829 165 D CB -0.170 40.681 40.800 0.085 0.000 0.961 165 D HN 0.239 nan 8.370 nan 0.000 0.460 166 L N -0.092 121.193 121.223 0.104 0.000 2.093 166 L HA -0.028 4.313 4.340 0.002 0.000 0.208 166 L C 2.001 178.888 176.870 0.028 0.000 1.085 166 L CA 1.188 56.087 54.840 0.098 0.000 0.755 166 L CB -0.649 41.442 42.059 0.054 0.000 0.904 166 L HN 0.094 nan 8.230 nan 0.000 0.435 167 L N -0.075 121.150 121.223 0.004 0.000 2.093 167 L HA -0.186 4.155 4.340 0.002 0.000 0.208 167 L C 2.319 179.175 176.870 -0.023 0.000 1.085 167 L CA 1.846 56.675 54.840 -0.019 0.000 0.755 167 L CB -1.126 40.915 42.059 -0.029 0.000 0.904 167 L HN 0.532 nan 8.230 nan 0.000 0.435 168 N N -0.717 117.969 118.700 -0.023 0.000 2.120 168 N HA -0.236 4.505 4.740 0.002 0.000 0.188 168 N C 1.848 177.357 175.510 -0.001 0.000 1.024 168 N CA 1.524 54.550 53.050 -0.040 0.000 0.852 168 N CB -0.328 38.119 38.487 -0.066 0.000 1.003 168 N HN 0.233 nan 8.380 nan 0.000 0.424 169 L N 1.291 122.539 121.223 0.041 0.000 2.012 169 L HA -0.115 4.226 4.340 0.002 0.000 0.210 169 L C 2.229 179.108 176.870 0.014 0.000 1.073 169 L CA 1.884 56.758 54.840 0.058 0.000 0.748 169 L CB -1.011 41.116 42.059 0.113 0.000 0.891 169 L HN 0.265 nan 8.230 nan 0.000 0.431 170 K N -0.605 119.791 120.400 -0.006 0.000 2.026 170 K HA -0.257 4.064 4.320 0.002 0.000 0.208 170 K C 2.439 179.027 176.600 -0.020 0.000 1.048 170 K CA 1.686 57.959 56.287 -0.024 0.000 0.929 170 K CB -0.262 32.216 32.500 -0.035 0.000 0.713 170 K HN 0.335 nan 8.250 nan 0.000 0.439 171 R N 1.047 121.535 120.500 -0.021 0.000 2.083 171 R HA -0.195 4.146 4.340 0.002 0.000 0.237 171 R C 2.277 178.570 176.300 -0.013 0.000 1.137 171 R CA 2.085 58.172 56.100 -0.022 0.000 0.951 171 R CB -0.155 30.125 30.300 -0.034 0.000 0.851 171 R HN 0.106 nan 8.270 nan 0.000 0.434 172 K N -0.188 120.208 120.400 -0.006 0.000 2.009 172 K HA -0.128 4.193 4.320 0.002 0.000 0.210 172 K C 1.937 178.537 176.600 -0.001 0.000 1.049 172 K CA 1.871 58.160 56.287 0.004 0.000 0.929 172 K CB -0.097 32.413 32.500 0.017 0.000 0.714 172 K HN 0.071 nan 8.250 nan 0.000 0.440 173 V N 1.825 121.737 119.914 -0.004 0.000 2.332 173 V HA -0.260 3.861 4.120 0.002 0.000 0.248 173 V C 1.596 177.683 176.094 -0.012 0.000 1.055 173 V CA 2.105 64.398 62.300 -0.011 0.000 1.038 173 V CB -0.531 31.281 31.823 -0.017 0.000 0.651 173 V HN 0.398 nan 8.190 nan 0.000 0.450 174 D N 0.409 120.800 120.400 -0.014 0.000 2.221 174 D HA -0.115 4.526 4.640 0.002 0.000 0.204 174 D C 2.077 178.371 176.300 -0.009 0.000 0.982 174 D CA 1.444 55.436 54.000 -0.014 0.000 0.857 174 D CB -0.229 40.562 40.800 -0.016 0.000 0.934 174 D HN 0.478 nan 8.370 nan 0.000 0.475 175 A N -0.333 122.484 122.820 -0.005 0.000 2.168 175 A HA 0.342 4.663 4.320 0.002 0.000 0.215 175 A C 1.407 178.993 177.584 0.003 0.000 1.152 175 A CA 1.191 53.228 52.037 -0.001 0.000 0.716 175 A CB -0.002 19.000 19.000 0.003 0.000 0.794 175 A HN 0.263 nan 8.150 nan 0.000 0.465 176 G N -1.279 107.522 108.800 0.001 0.000 2.678 176 G HA2 0.135 4.096 3.960 0.002 0.000 0.175 176 G HA3 0.135 4.096 3.960 0.002 0.000 0.175 176 G C -0.559 174.344 174.900 0.005 0.000 1.078 176 G CA -0.253 44.850 45.100 0.005 0.000 0.864 176 G HN 0.615 nan 8.290 nan 0.000 0.521 177 V N 0.223 120.133 119.914 -0.007 0.000 2.547 177 V HA 0.447 4.568 4.120 0.002 0.000 0.299 177 V C 1.028 177.105 176.094 -0.028 0.000 1.040 177 V CA -0.451 61.839 62.300 -0.016 0.000 0.913 177 V CB 1.920 33.733 31.823 -0.017 0.000 0.992 177 V HN 0.370 nan 8.190 nan 0.000 0.449 178 N N 2.028 120.699 118.700 -0.048 0.000 2.415 178 N HA 0.148 4.889 4.740 0.002 0.000 0.174 178 N C 0.281 175.755 175.510 -0.060 0.000 1.048 178 N CA 0.096 53.107 53.050 -0.065 0.000 0.895 178 N CB 0.272 38.690 38.487 -0.114 0.000 1.036 178 N HN 0.762 nan 8.380 nan 0.000 0.449 179 R N -1.145 119.322 120.500 -0.055 0.000 2.709 179 R HA 0.729 5.070 4.340 0.002 0.000 0.270 179 R C -2.034 174.249 176.300 -0.027 0.000 1.038 179 R CA -1.018 55.061 56.100 -0.034 0.000 0.872 179 R CB 0.768 31.052 30.300 -0.025 0.000 1.259 179 R HN -0.114 nan 8.270 nan 0.000 0.473 180 A N 2.441 125.255 122.820 -0.010 0.000 2.350 180 A HA 0.758 5.079 4.320 0.002 0.000 0.324 180 A C -0.672 176.907 177.584 -0.009 0.000 1.118 180 A CA -0.993 51.041 52.037 -0.007 0.000 0.783 180 A CB 1.043 20.061 19.000 0.030 0.000 1.236 180 A HN 0.603 nan 8.150 nan 0.000 0.457 181 I N 2.123 122.661 120.570 -0.053 0.000 2.418 181 I HA 0.312 4.484 4.170 0.002 0.000 0.287 181 I C 0.747 176.833 176.117 -0.052 0.000 1.008 181 I CA -0.470 60.784 61.300 -0.075 0.000 1.104 181 I CB 2.267 40.134 38.000 -0.223 0.000 1.264 181 I HN 0.808 nan 8.210 nan 0.000 0.438 182 T N 1.989 116.562 114.554 0.031 0.000 2.868 182 T HA 0.252 4.603 4.350 0.002 0.000 0.292 182 T C -0.049 174.690 174.700 0.066 0.000 1.028 182 T CA -0.571 61.534 62.100 0.008 0.000 1.059 182 T CB 1.498 70.472 68.868 0.176 0.000 0.991 182 T HN 0.509 nan 8.240 nan 0.000 0.531 183 Q N 1.171 120.912 119.800 -0.099 0.000 2.474 183 Q HA 0.333 4.674 4.340 0.002 0.000 0.256 183 Q C -0.239 175.795 176.000 0.056 0.000 1.048 183 Q CA -0.515 55.244 55.803 -0.074 0.000 0.922 183 Q CB -0.071 28.577 28.738 -0.151 0.000 1.288 183 Q HN 0.657 nan 8.270 nan 0.000 0.484 184 F N 1.667 121.637 119.950 0.034 0.000 2.485 184 F HA 0.541 5.069 4.527 0.002 0.000 0.327 184 F C -0.302 175.413 175.800 -0.141 0.000 1.203 184 F CA -0.969 56.964 58.000 -0.112 0.000 1.295 184 F CB 0.161 39.003 39.000 -0.264 0.000 1.191 184 F HN 0.408 nan 8.300 nan 0.000 0.588 185 F N -1.798 118.040 119.950 -0.188 0.000 2.713 185 F HA 0.644 5.172 4.527 0.002 0.000 0.311 185 F C -1.289 174.196 175.800 -0.525 0.000 1.141 185 F CA -1.844 55.993 58.000 -0.273 0.000 0.939 185 F CB 0.849 39.798 39.000 -0.085 0.000 1.325 185 F HN 0.418 nan 8.300 nan 0.000 0.453 186 F N -0.905 119.303 119.950 0.430 0.000 2.817 186 F HA 0.228 4.756 4.527 0.002 0.000 0.333 186 F C 0.385 176.429 175.800 0.407 0.000 1.085 186 F CA -0.236 57.959 58.000 0.325 0.000 1.170 186 F CB 0.622 39.728 39.000 0.177 0.000 1.066 186 F HN 0.466 nan 8.300 nan 0.000 0.564 187 D N 1.191 121.911 120.400 0.534 0.000 2.456 187 D HA 0.172 4.813 4.640 0.002 0.000 0.219 187 D C 1.211 177.743 176.300 0.386 0.000 1.126 187 D CA 0.232 54.477 54.000 0.408 0.000 0.890 187 D CB 1.277 42.239 40.800 0.269 0.000 1.025 187 D HN -0.049 nan 8.370 nan 0.000 0.511 188 V N 3.978 124.150 119.914 0.429 0.000 2.392 188 V HA -0.223 3.898 4.120 0.002 0.000 0.249 188 V C 2.274 178.490 176.094 0.204 0.000 1.059 188 V CA 1.613 64.139 62.300 0.378 0.000 1.051 188 V CB -0.370 31.667 31.823 0.357 0.000 0.658 188 V HN 0.592 nan 8.190 nan 0.000 0.455 189 E N -0.050 120.254 120.200 0.174 0.000 2.153 189 E HA -0.173 4.178 4.350 0.002 0.000 0.194 189 E C 2.415 179.042 176.600 0.045 0.000 0.988 189 E CA 1.417 57.883 56.400 0.109 0.000 0.811 189 E CB -0.130 29.636 29.700 0.110 0.000 0.746 189 E HN 0.588 nan 8.360 nan 0.000 0.466 190 S N 0.297 116.011 115.700 0.023 0.000 2.368 190 S HA -0.186 4.285 4.470 0.002 0.000 0.225 190 S C 1.676 176.193 174.600 -0.138 0.000 1.030 190 S CA 1.096 59.272 58.200 -0.040 0.000 0.999 190 S CB -0.351 62.825 63.200 -0.040 0.000 0.844 190 S HN 0.409 nan 8.310 nan 0.000 0.459 191 Y N 2.302 122.347 120.300 -0.425 0.000 2.145 191 Y HA -0.070 4.481 4.550 0.002 0.000 0.286 191 Y C 1.877 177.692 175.900 -0.141 0.000 1.145 191 Y CA 1.277 59.071 58.100 -0.509 0.000 1.148 191 Y CB -0.486 37.317 38.460 -1.095 0.000 0.981 191 Y HN 0.117 nan 8.280 nan 0.000 0.507 192 L N -0.003 121.143 121.223 -0.128 0.000 2.012 192 L HA -0.250 4.091 4.340 0.002 0.000 0.210 192 L C 2.694 179.464 176.870 -0.167 0.000 1.073 192 L CA 1.696 56.463 54.840 -0.122 0.000 0.748 192 L CB -0.567 41.527 42.059 0.058 0.000 0.891 192 L HN 0.188 nan 8.230 nan 0.000 0.431 193 R N -0.825 119.619 120.500 -0.092 0.000 2.081 193 R HA -0.195 4.146 4.340 0.002 0.000 0.235 193 R C 2.309 178.556 176.300 -0.090 0.000 1.131 193 R CA 1.700 57.761 56.100 -0.065 0.000 0.960 193 R CB -0.552 29.739 30.300 -0.013 0.000 0.856 193 R HN 0.200 nan 8.270 nan 0.000 0.436 194 F N 1.930 121.727 119.950 -0.255 0.000 2.126 194 F HA -0.201 4.327 4.527 0.002 0.000 0.299 194 F C 2.550 178.171 175.800 -0.298 0.000 1.096 194 F CA 1.544 59.392 58.000 -0.254 0.000 1.255 194 F CB -0.196 38.635 39.000 -0.281 0.000 0.997 194 F HN -0.173 nan 8.300 nan 0.000 0.479 195 R N 0.206 120.434 120.500 -0.454 0.000 2.105 195 R HA -0.181 4.160 4.340 0.002 0.000 0.239 195 R C 1.887 177.973 176.300 -0.357 0.000 1.135 195 R CA 2.059 57.867 56.100 -0.488 0.000 0.967 195 R CB -0.520 29.470 30.300 -0.516 0.000 0.861 195 R HN 0.267 nan 8.270 nan 0.000 0.442 196 D N -0.045 120.194 120.400 -0.269 0.000 2.097 196 D HA -0.108 4.533 4.640 0.002 0.000 0.197 196 D C 1.998 178.170 176.300 -0.214 0.000 0.984 196 D CA 0.999 54.885 54.000 -0.191 0.000 0.826 196 D CB -0.122 40.602 40.800 -0.125 0.000 0.973 196 D HN 0.243 nan 8.370 nan 0.000 0.460 197 R N 0.132 120.482 120.500 -0.251 0.000 2.127 197 R HA -0.092 4.250 4.340 0.002 0.000 0.238 197 R C 2.463 178.575 176.300 -0.314 0.000 1.134 197 R CA 0.738 56.693 56.100 -0.242 0.000 0.975 197 R CB -0.612 29.562 30.300 -0.209 0.000 0.865 197 R HN 0.249 nan 8.270 nan 0.000 0.447 198 C N 0.024 119.035 119.300 -0.481 0.000 2.429 198 C HA -0.064 4.397 4.460 0.002 0.000 0.277 198 C C 2.783 177.623 174.990 -0.250 0.000 1.262 198 C CA 0.461 59.218 59.018 -0.435 0.000 1.733 198 C CB -0.651 26.765 27.740 -0.541 0.000 2.010 198 C HN 0.274 nan 8.230 nan 0.000 0.483 199 V N 0.626 120.412 119.914 -0.214 0.000 2.295 199 V HA -0.206 3.915 4.120 0.002 0.000 0.246 199 V C 2.443 178.465 176.094 -0.120 0.000 1.049 199 V CA 2.417 64.631 62.300 -0.142 0.000 1.024 199 V CB -0.856 30.895 31.823 -0.120 0.000 0.648 199 V HN 0.549 nan 8.190 nan 0.000 0.447 200 S N 0.150 115.775 115.700 -0.125 0.000 2.440 200 S HA -0.125 4.346 4.470 0.002 0.000 0.238 200 S C 1.881 176.427 174.600 -0.091 0.000 1.010 200 S CA 1.265 59.407 58.200 -0.097 0.000 0.972 200 S CB -0.337 62.807 63.200 -0.092 0.000 0.774 200 S HN 0.660 nan 8.310 nan 0.000 0.501 201 A N 0.102 122.854 122.820 -0.114 0.000 2.275 201 A HA 0.520 4.841 4.320 0.002 0.000 0.212 201 A C 1.541 179.076 177.584 -0.083 0.000 1.201 201 A CA 0.629 52.608 52.037 -0.097 0.000 0.843 201 A CB -0.572 18.359 19.000 -0.116 0.000 0.873 201 A HN 0.827 nan 8.150 nan 0.000 0.492 202 G N -0.523 108.227 108.800 -0.084 0.000 2.147 202 G HA2 -0.217 3.745 3.960 0.002 0.000 0.244 202 G HA3 -0.217 3.745 3.960 0.002 0.000 0.244 202 G C 0.012 174.870 174.900 -0.070 0.000 1.005 202 G CA 0.255 45.314 45.100 -0.068 0.000 0.713 202 G HN 0.478 nan 8.290 nan 0.000 0.515 203 I N 1.581 122.097 120.570 -0.090 0.000 2.337 203 I HA 0.242 4.413 4.170 0.002 0.000 0.291 203 I C 1.038 177.107 176.117 -0.079 0.000 1.046 203 I CA -0.197 61.053 61.300 -0.084 0.000 1.324 203 I CB 1.103 39.038 38.000 -0.110 0.000 1.409 203 I HN 0.238 nan 8.210 nan 0.000 0.494 204 D N 5.539 125.904 120.400 -0.058 0.000 2.339 204 D HA -0.006 4.635 4.640 0.002 0.000 0.217 204 D C 0.428 176.702 176.300 -0.045 0.000 1.050 204 D CA -0.001 53.969 54.000 -0.051 0.000 0.856 204 D CB -0.129 40.647 40.800 -0.040 0.000 0.922 204 D HN 0.231 nan 8.370 nan 0.000 0.518 205 V N -2.378 117.509 119.914 -0.044 0.000 2.863 205 V HA 0.489 4.610 4.120 0.002 0.000 0.307 205 V C 0.305 176.378 176.094 -0.034 0.000 1.061 205 V CA -1.235 61.043 62.300 -0.035 0.000 1.024 205 V CB 1.158 32.963 31.823 -0.030 0.000 1.049 205 V HN -0.200 nan 8.190 nan 0.000 0.471 206 E N 1.695 121.881 120.200 -0.024 0.000 2.398 206 E HA 0.317 4.668 4.350 0.002 0.000 0.263 206 E C -0.591 176.013 176.600 0.005 0.000 1.046 206 E CA -0.270 56.121 56.400 -0.015 0.000 0.908 206 E CB 0.642 30.334 29.700 -0.013 0.000 0.963 206 E HN 0.587 nan 8.360 nan 0.000 0.431 207 I N 5.607 126.197 120.570 0.034 0.000 2.347 207 I HA 0.214 4.385 4.170 0.002 0.000 0.283 207 I C -0.136 176.082 176.117 0.169 0.000 1.058 207 I CA -0.379 60.984 61.300 0.106 0.000 1.202 207 I CB -0.180 37.881 38.000 0.101 0.000 1.386 207 I HN 0.458 nan 8.210 nan 0.000 0.475 208 I N 8.562 129.179 120.570 0.079 0.000 2.396 208 I HA 0.171 4.342 4.170 0.002 0.000 0.289 208 I C -1.856 174.263 176.117 0.002 0.000 1.056 208 I CA -1.575 59.718 61.300 -0.012 0.000 1.365 208 I CB 0.881 38.856 38.000 -0.043 0.000 1.407 208 I HN 0.221 nan 8.210 nan 0.000 0.509 209 P HA 0.085 nan 4.420 nan 0.000 0.276 209 P C -0.098 177.125 177.300 -0.128 0.000 1.235 209 P CA -0.148 62.901 63.100 -0.086 0.000 0.772 209 P CB 0.894 32.370 31.700 -0.373 0.000 0.871 210 G N 4.559 113.343 108.800 -0.027 0.000 2.320 210 G HA2 0.444 4.405 3.960 0.002 0.000 0.300 210 G HA3 0.444 4.405 3.960 0.002 0.000 0.300 210 G C -0.281 174.495 174.900 -0.206 0.000 1.126 210 G CA -0.425 44.582 45.100 -0.154 0.000 0.896 210 G HN 0.389 nan 8.290 nan 0.000 0.436 211 I N 3.048 123.361 120.570 -0.428 0.000 2.336 211 I HA 0.258 4.429 4.170 0.002 0.000 0.292 211 I C -0.471 175.616 176.117 -0.050 0.000 0.991 211 I CA -0.933 60.161 61.300 -0.345 0.000 1.227 211 I CB 1.497 39.175 38.000 -0.537 0.000 1.366 211 I HN 0.260 nan 8.210 nan 0.000 0.466 212 L N 9.981 131.202 121.223 -0.003 0.000 2.295 212 L HA 0.586 4.927 4.340 0.002 0.000 0.281 212 L C -2.520 174.402 176.870 0.086 0.000 1.018 212 L CA -1.496 53.366 54.840 0.036 0.000 0.841 212 L CB 1.263 43.142 42.059 -0.300 0.000 1.218 212 L HN 0.255 nan 8.230 nan 0.000 0.424 213 P HA 0.175 nan 4.420 nan 0.000 0.276 213 P C -0.981 176.393 177.300 0.123 0.000 1.253 213 P CA -0.157 63.040 63.100 0.162 0.000 0.766 213 P CB 1.055 32.845 31.700 0.150 0.000 0.845 214 V N 3.475 123.488 119.914 0.166 0.000 2.385 214 V HA 0.145 4.266 4.120 0.002 0.000 0.269 214 V C 1.279 177.439 176.094 0.110 0.000 1.043 214 V CA 0.548 62.890 62.300 0.070 0.000 0.906 214 V CB 0.799 32.601 31.823 -0.034 0.000 0.995 214 V HN 0.707 nan 8.190 nan 0.000 0.467 215 S N 2.773 118.501 115.700 0.045 0.000 2.613 215 S HA 0.158 4.629 4.470 0.002 0.000 0.235 215 S C 0.721 175.346 174.600 0.043 0.000 1.073 215 S CA -0.177 58.076 58.200 0.088 0.000 0.899 215 S CB 0.169 63.408 63.200 0.067 0.000 0.818 215 S HN 0.582 nan 8.310 nan 0.000 0.484 216 N N 0.697 119.375 118.700 -0.037 0.000 2.621 216 N HA 0.315 5.056 4.740 0.002 0.000 0.237 216 N C -0.225 175.186 175.510 -0.165 0.000 0.997 216 N CA -0.619 52.396 53.050 -0.059 0.000 0.918 216 N CB 0.653 39.111 38.487 -0.047 0.000 1.122 216 N HN 0.208 nan 8.380 nan 0.000 0.510 217 F N 4.280 123.981 119.950 -0.416 0.000 2.134 217 F HA -0.015 4.513 4.527 0.002 0.000 0.299 217 F C 1.826 177.441 175.800 -0.308 0.000 1.097 217 F CA 1.529 59.168 58.000 -0.602 0.000 1.264 217 F CB 0.234 38.691 39.000 -0.905 0.000 1.001 217 F HN 0.397 nan 8.300 nan 0.000 0.479 218 K N -0.347 119.901 120.400 -0.253 0.000 2.059 218 K HA -0.247 4.074 4.320 0.002 0.000 0.212 218 K C 2.057 178.486 176.600 -0.285 0.000 1.050 218 K CA 1.858 57.988 56.287 -0.262 0.000 0.927 218 K CB -0.333 32.113 32.500 -0.090 0.000 0.714 218 K HN 0.320 nan 8.250 nan 0.000 0.447 219 Q N -0.209 119.469 119.800 -0.204 0.000 2.123 219 Q HA -0.039 4.302 4.340 0.002 0.000 0.199 219 Q C 2.157 178.063 176.000 -0.156 0.000 0.966 219 Q CA 1.405 57.124 55.803 -0.140 0.000 0.845 219 Q CB -0.311 28.375 28.738 -0.086 0.000 0.907 219 Q HN 0.337 nan 8.270 nan 0.000 0.439 220 A N 1.476 124.132 122.820 -0.274 0.000 1.902 220 A HA -0.195 4.126 4.320 0.002 0.000 0.217 220 A C 2.146 179.588 177.584 -0.237 0.000 1.181 220 A CA 1.743 53.616 52.037 -0.274 0.000 0.623 220 A CB -0.426 18.363 19.000 -0.352 0.000 0.818 220 A HN 0.301 nan 8.150 nan 0.000 0.443 221 K N -0.434 119.641 120.400 -0.541 0.000 2.057 221 K HA -0.178 4.143 4.320 0.002 0.000 0.207 221 K C 1.833 178.325 176.600 -0.180 0.000 1.049 221 K CA 1.419 57.414 56.287 -0.487 0.000 0.931 221 K CB -0.084 31.903 32.500 -0.856 0.000 0.714 221 K HN 0.202 nan 8.250 nan 0.000 0.440 222 K N 0.170 120.479 120.400 -0.152 0.000 2.057 222 K HA -0.139 4.182 4.320 0.002 0.000 0.206 222 K C 2.019 178.624 176.600 0.010 0.000 1.050 222 K CA 1.100 57.343 56.287 -0.073 0.000 0.935 222 K CB -0.489 31.962 32.500 -0.082 0.000 0.715 222 K HN 0.169 nan 8.250 nan 0.000 0.439 223 F N 1.738 121.660 119.950 -0.047 0.000 2.146 223 F HA -0.135 4.393 4.527 0.002 0.000 0.298 223 F C 2.223 178.111 175.800 0.147 0.000 1.096 223 F CA 1.072 59.100 58.000 0.048 0.000 1.275 223 F CB -0.414 38.626 39.000 0.066 0.000 1.008 223 F HN 0.013 nan 8.300 nan 0.000 0.480 224 A N -0.076 123.032 122.820 0.480 0.000 1.877 224 A HA -0.207 4.114 4.320 0.002 0.000 0.216 224 A C 1.982 179.658 177.584 0.153 0.000 1.186 224 A CA 2.036 54.311 52.037 0.397 0.000 0.620 224 A CB -1.013 18.208 19.000 0.368 0.000 0.822 224 A HN 0.372 nan 8.150 nan 0.000 0.443 225 D N -0.339 120.102 120.400 0.068 0.000 2.178 225 D HA -0.125 4.516 4.640 0.002 0.000 0.201 225 D C 1.921 178.201 176.300 -0.033 0.000 0.980 225 D CA 1.324 55.326 54.000 0.003 0.000 0.842 225 D CB -0.319 40.465 40.800 -0.028 0.000 0.948 225 D HN 0.542 nan 8.370 nan 0.000 0.472 226 M N -0.318 119.248 119.600 -0.058 0.000 2.447 226 M HA -0.017 4.464 4.480 0.002 0.000 0.264 226 M C 1.520 177.740 176.300 -0.133 0.000 1.095 226 M CA 1.031 56.254 55.300 -0.128 0.000 1.125 226 M CB 0.047 32.505 32.600 -0.236 0.000 1.389 226 M HN -0.018 nan 8.290 nan 0.000 0.459 227 T N -4.129 110.384 114.554 -0.070 0.000 3.105 227 T HA 0.247 4.598 4.350 0.002 0.000 0.253 227 T C 0.387 175.014 174.700 -0.121 0.000 1.047 227 T CA -0.153 61.890 62.100 -0.095 0.000 0.944 227 T CB -0.196 68.680 68.868 0.013 0.000 1.016 227 T HN 0.378 nan 8.240 nan 0.000 0.544 228 N N -0.254 118.398 118.700 -0.080 0.000 2.829 228 N HA -0.130 4.611 4.740 0.002 0.000 0.250 228 N C -0.747 174.741 175.510 -0.037 0.000 1.090 228 N CA 0.539 53.550 53.050 -0.065 0.000 0.781 228 N CB -1.758 36.667 38.487 -0.104 0.000 1.124 228 N HN 0.436 nan 8.380 nan 0.000 0.559 229 V N 1.052 120.954 119.914 -0.020 0.000 2.406 229 V HA 0.255 4.376 4.120 0.002 0.000 0.272 229 V C 0.995 177.168 176.094 0.132 0.000 1.043 229 V CA -0.515 61.795 62.300 0.016 0.000 0.915 229 V CB 1.443 33.211 31.823 -0.091 0.000 0.988 229 V HN 0.137 nan 8.190 nan 0.000 0.466 230 R N 5.116 125.702 120.500 0.143 0.000 2.389 230 R HA 0.285 4.626 4.340 0.002 0.000 0.295 230 R C -0.950 175.483 176.300 0.221 0.000 1.075 230 R CA -0.467 55.723 56.100 0.150 0.000 1.005 230 R CB 0.732 31.101 30.300 0.116 0.000 0.987 230 R HN 0.489 nan 8.270 nan 0.000 0.452 231 I N 7.836 128.488 120.570 0.137 0.000 2.306 231 I HA 0.256 4.427 4.170 0.002 0.000 0.288 231 I C -1.802 174.285 176.117 -0.051 0.000 1.036 231 I CA -2.846 58.489 61.300 0.059 0.000 1.221 231 I CB 0.917 38.947 38.000 0.051 0.000 1.385 231 I HN 0.402 nan 8.210 nan 0.000 0.472 232 P HA 0.040 nan 4.420 nan 0.000 0.268 232 P C 0.756 177.864 177.300 -0.320 0.000 1.208 232 P CA -0.085 62.871 63.100 -0.240 0.000 0.777 232 P CB 1.088 32.565 31.700 -0.373 0.000 0.875 233 A N 3.861 126.611 122.820 -0.116 0.000 1.908 233 A HA -0.173 4.148 4.320 0.002 0.000 0.218 233 A C 2.097 179.656 177.584 -0.041 0.000 1.181 233 A CA 1.715 53.728 52.037 -0.040 0.000 0.627 233 A CB -1.652 17.379 19.000 0.052 0.000 0.818 233 A HN 0.854 nan 8.150 nan 0.000 0.445 234 W N -1.016 120.305 121.300 0.035 0.000 2.363 234 W HA -0.171 4.489 4.660 0.001 0.000 0.296 234 W C 1.933 178.438 176.519 -0.023 0.000 1.212 234 W CA 1.310 58.658 57.345 0.005 0.000 1.260 234 W CB -0.940 28.529 29.460 0.014 0.000 1.131 234 W HN 0.366 nan 8.180 nan 0.000 0.530 235 M N 1.833 120.971 119.600 -0.771 0.000 2.132 235 M HA -0.047 4.434 4.480 0.002 0.000 0.263 235 M C 2.584 178.674 176.300 -0.350 0.000 1.065 235 M CA 2.401 57.280 55.300 -0.702 0.000 1.122 235 M CB -0.388 31.569 32.600 -1.072 0.000 1.365 235 M HN 0.016 nan 8.290 nan 0.000 0.411 236 A N -0.198 122.452 122.820 -0.283 0.000 1.933 236 A HA -0.227 4.094 4.320 0.002 0.000 0.218 236 A C 2.077 179.547 177.584 -0.191 0.000 1.175 236 A CA 1.731 53.641 52.037 -0.213 0.000 0.628 236 A CB -0.894 18.102 19.000 -0.007 0.000 0.814 236 A HN 0.669 nan 8.150 nan 0.000 0.444 237 Q N -1.254 118.485 119.800 -0.101 0.000 2.172 237 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 237 Q C 1.936 177.874 176.000 -0.104 0.000 0.964 237 Q CA 1.716 57.485 55.803 -0.057 0.000 0.855 237 Q CB -0.157 28.587 28.738 0.011 0.000 0.918 237 Q HN 0.556 nan 8.270 nan 0.000 0.444 238 M N -0.567 118.948 119.600 -0.142 0.000 2.229 238 M HA -0.064 4.417 4.480 0.002 0.000 0.264 238 M C 0.888 176.899 176.300 -0.481 0.000 1.063 238 M CA 1.474 56.619 55.300 -0.258 0.000 1.114 238 M CB -0.174 32.290 32.600 -0.226 0.000 1.387 238 M HN 0.162 nan 8.290 nan 0.000 0.420 239 F N -0.913 118.791 119.950 -0.411 0.000 2.727 239 F HA 0.178 4.706 4.527 0.002 0.000 0.302 239 F C 0.438 176.064 175.800 -0.289 0.000 1.097 239 F CA -0.558 57.167 58.000 -0.459 0.000 1.330 239 F CB -0.154 38.236 39.000 -1.017 0.000 1.084 239 F HN 0.012 nan 8.300 nan 0.000 0.578 240 D N -0.029 120.313 120.400 -0.097 0.000 2.458 240 D HA 0.318 4.959 4.640 0.002 0.000 0.243 240 D C 1.150 177.447 176.300 -0.005 0.000 1.146 240 D CA 1.506 55.492 54.000 -0.022 0.000 0.877 240 D CB 0.651 41.436 40.800 -0.025 0.000 1.176 240 D HN 0.381 nan 8.370 nan 0.000 0.461 241 G N 2.942 111.759 108.800 0.027 0.000 2.159 241 G HA2 -0.237 3.724 3.960 0.002 0.000 0.256 241 G HA3 -0.237 3.724 3.960 0.002 0.000 0.256 241 G C 0.738 175.656 174.900 0.030 0.000 0.977 241 G CA 0.355 45.469 45.100 0.022 0.000 0.652 241 G HN 0.526 nan 8.290 nan 0.000 0.531 242 L N 0.320 121.576 121.223 0.056 0.000 2.818 242 L HA 0.249 4.590 4.340 0.002 0.000 0.243 242 L C 1.441 178.369 176.870 0.096 0.000 1.185 242 L CA -0.183 54.700 54.840 0.073 0.000 0.988 242 L CB 0.192 42.308 42.059 0.095 0.000 1.292 242 L HN -0.032 nan 8.230 nan 0.000 0.519 243 D N 0.977 121.429 120.400 0.087 0.000 2.182 243 D HA -0.169 4.472 4.640 0.002 0.000 0.201 243 D C 0.787 177.122 176.300 0.058 0.000 0.986 243 D CA 1.385 55.432 54.000 0.079 0.000 0.847 243 D CB 0.180 41.018 40.800 0.064 0.000 0.942 243 D HN 0.356 nan 8.370 nan 0.000 0.467 244 D N 0.071 120.499 120.400 0.046 0.000 2.501 244 D HA 0.027 4.668 4.640 0.002 0.000 0.226 244 D C -0.263 176.057 176.300 0.033 0.000 1.198 244 D CA -0.031 53.990 54.000 0.035 0.000 0.830 244 D CB 0.597 41.413 40.800 0.025 0.000 1.014 244 D HN 0.021 nan 8.370 nan 0.000 0.496 245 D N 0.582 121.008 120.400 0.043 0.000 2.441 245 D HA 0.308 4.949 4.640 0.002 0.000 0.287 245 D C 1.099 177.429 176.300 0.051 0.000 1.198 245 D CA -0.559 53.463 54.000 0.037 0.000 0.894 245 D CB 0.836 41.653 40.800 0.028 0.000 1.070 245 D HN -0.061 nan 8.370 nan 0.000 0.499 246 A N 2.603 125.451 122.820 0.047 0.000 1.940 246 A HA -0.167 4.154 4.320 0.002 0.000 0.219 246 A C 1.949 179.564 177.584 0.051 0.000 1.176 246 A CA 1.086 53.155 52.037 0.054 0.000 0.631 246 A CB -0.116 18.908 19.000 0.040 0.000 0.814 246 A HN 0.421 nan 8.150 nan 0.000 0.446 247 E N -0.416 119.804 120.200 0.033 0.000 2.051 247 E HA -0.133 4.218 4.350 0.002 0.000 0.192 247 E C 2.186 178.799 176.600 0.023 0.000 0.991 247 E CA 1.817 58.231 56.400 0.024 0.000 0.799 247 E CB -0.670 29.037 29.700 0.011 0.000 0.748 247 E HN 0.594 nan 8.360 nan 0.000 0.449 248 T N 1.027 115.592 114.554 0.018 0.000 2.821 248 T HA -0.082 4.269 4.350 0.002 0.000 0.267 248 T C 1.892 176.597 174.700 0.009 0.000 1.046 248 T CA 0.834 62.933 62.100 -0.001 0.000 1.139 248 T CB -0.051 68.808 68.868 -0.016 0.000 0.871 248 T HN 0.145 nan 8.240 nan 0.000 0.454 249 R N 0.958 121.502 120.500 0.074 0.000 2.081 249 R HA -0.055 4.286 4.340 0.002 0.000 0.235 249 R C 2.548 178.964 176.300 0.194 0.000 1.131 249 R CA 1.246 57.464 56.100 0.198 0.000 0.960 249 R CB -0.208 30.258 30.300 0.277 0.000 0.856 249 R HN 0.337 nan 8.270 nan 0.000 0.436 250 K N 1.113 121.583 120.400 0.117 0.000 2.057 250 K HA -0.091 4.230 4.320 0.002 0.000 0.206 250 K C 2.105 178.747 176.600 0.070 0.000 1.050 250 K CA 1.010 57.355 56.287 0.097 0.000 0.935 250 K CB 0.015 32.551 32.500 0.059 0.000 0.715 250 K HN 0.102 nan 8.250 nan 0.000 0.439 251 L N 0.412 121.655 121.223 0.034 0.000 2.056 251 L HA -0.151 4.190 4.340 0.002 0.000 0.207 251 L C 2.383 179.251 176.870 -0.004 0.000 1.078 251 L CA 0.771 55.618 54.840 0.010 0.000 0.749 251 L CB -0.387 41.667 42.059 -0.009 0.000 0.901 251 L HN 0.038 nan 8.230 nan 0.000 0.433 252 V N 0.303 120.188 119.914 -0.048 0.000 2.358 252 V HA -0.177 3.944 4.120 0.002 0.000 0.246 252 V C 2.627 178.701 176.094 -0.033 0.000 1.047 252 V CA 1.989 64.206 62.300 -0.138 0.000 1.035 252 V CB -1.076 30.506 31.823 -0.402 0.000 0.658 252 V HN 0.555 nan 8.190 nan 0.000 0.452 253 G N -0.495 108.379 108.800 0.123 0.000 2.418 253 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 253 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 253 G C 1.773 176.788 174.900 0.191 0.000 1.158 253 G CA 1.011 46.290 45.100 0.298 0.000 0.771 253 G HN 0.594 nan 8.290 nan 0.000 0.545 254 A N 1.048 123.942 122.820 0.124 0.000 1.902 254 A HA -0.131 4.190 4.320 0.002 0.000 0.217 254 A C 2.167 179.803 177.584 0.087 0.000 1.181 254 A CA 1.865 53.959 52.037 0.095 0.000 0.623 254 A CB -0.736 18.301 19.000 0.061 0.000 0.818 254 A HN 0.492 nan 8.150 nan 0.000 0.443 255 N N -0.088 118.651 118.700 0.065 0.000 2.069 255 N HA -0.174 4.567 4.740 0.002 0.000 0.191 255 N C 1.819 177.383 175.510 0.090 0.000 1.031 255 N CA 1.803 54.883 53.050 0.050 0.000 0.852 255 N CB -0.213 38.282 38.487 0.013 0.000 1.018 255 N HN 0.537 nan 8.380 nan 0.000 0.423 256 I N 1.169 121.828 120.570 0.149 0.000 2.179 256 I HA -0.233 3.938 4.170 0.002 0.000 0.242 256 I C 2.607 178.864 176.117 0.234 0.000 1.088 256 I CA 1.157 62.606 61.300 0.249 0.000 1.357 256 I CB -0.357 37.864 38.000 0.367 0.000 1.051 256 I HN 0.193 nan 8.210 nan 0.000 0.409 257 A N 0.474 123.420 122.820 0.209 0.000 1.883 257 A HA -0.246 4.075 4.320 0.002 0.000 0.217 257 A C 2.344 179.994 177.584 0.110 0.000 1.186 257 A CA 1.789 53.928 52.037 0.169 0.000 0.624 257 A CB -0.629 18.474 19.000 0.171 0.000 0.822 257 A HN 0.345 nan 8.150 nan 0.000 0.444 258 M N -0.980 118.672 119.600 0.088 0.000 2.117 258 M HA -0.153 4.328 4.480 0.002 0.000 0.262 258 M C 1.825 178.152 176.300 0.044 0.000 1.065 258 M CA 1.704 57.032 55.300 0.046 0.000 1.114 258 M CB -0.416 32.207 32.600 0.038 0.000 1.361 258 M HN 0.335 nan 8.290 nan 0.000 0.408 259 D N 0.264 120.703 120.400 0.066 0.000 2.117 259 D HA -0.130 4.511 4.640 0.002 0.000 0.197 259 D C 1.959 178.313 176.300 0.090 0.000 0.987 259 D CA 1.353 55.390 54.000 0.061 0.000 0.829 259 D CB -0.037 40.792 40.800 0.048 0.000 0.961 259 D HN 0.316 nan 8.370 nan 0.000 0.460 260 M N 0.022 119.698 119.600 0.127 0.000 2.065 260 M HA -0.166 4.315 4.480 0.002 0.000 0.259 260 M C 2.398 178.769 176.300 0.118 0.000 1.069 260 M CA 1.324 56.715 55.300 0.151 0.000 1.110 260 M CB -0.314 32.376 32.600 0.149 0.000 1.328 260 M HN 0.016 nan 8.290 nan 0.000 0.405 261 V N -1.554 118.379 119.914 0.032 0.000 2.626 261 V HA -0.196 3.925 4.120 0.002 0.000 0.252 261 V C 2.078 178.176 176.094 0.005 0.000 1.067 261 V CA 1.834 64.093 62.300 -0.067 0.000 1.081 261 V CB -1.041 30.516 31.823 -0.444 0.000 0.686 261 V HN 0.468 nan 8.190 nan 0.000 0.468 262 K N 0.525 120.939 120.400 0.023 0.000 2.025 262 K HA -0.061 4.260 4.320 0.002 0.000 0.207 262 K C 2.104 178.757 176.600 0.087 0.000 1.049 262 K CA 2.152 58.464 56.287 0.041 0.000 0.933 262 K CB -0.283 32.236 32.500 0.032 0.000 0.714 262 K HN 0.573 nan 8.250 nan 0.000 0.438 263 I N 1.217 121.851 120.570 0.106 0.000 2.252 263 I HA -0.277 3.894 4.170 0.002 0.000 0.245 263 I C 2.236 178.448 176.117 0.158 0.000 1.102 263 I CA 0.951 62.325 61.300 0.124 0.000 1.385 263 I CB -0.191 37.889 38.000 0.135 0.000 1.064 263 I HN 0.161 nan 8.210 nan 0.000 0.414 264 L N -0.121 121.224 121.223 0.204 0.000 2.046 264 L HA -0.228 4.113 4.340 0.002 0.000 0.208 264 L C 2.774 179.784 176.870 0.233 0.000 1.077 264 L CA 1.477 56.456 54.840 0.232 0.000 0.747 264 L CB -0.611 41.622 42.059 0.290 0.000 0.896 264 L HN 0.255 nan 8.230 nan 0.000 0.432 265 S N -0.066 115.809 115.700 0.292 0.000 2.370 265 S HA -0.252 4.219 4.470 0.002 0.000 0.226 265 S C 2.171 176.857 174.600 0.143 0.000 1.033 265 S CA 1.493 59.843 58.200 0.249 0.000 1.011 265 S CB -0.146 63.173 63.200 0.198 0.000 0.852 265 S HN 0.248 nan 8.310 nan 0.000 0.457 266 R N 1.237 121.808 120.500 0.119 0.000 2.189 266 R HA 0.108 4.450 4.340 0.002 0.000 0.223 266 R C 1.432 177.782 176.300 0.084 0.000 1.092 266 R CA 1.173 57.325 56.100 0.087 0.000 0.989 266 R CB -0.297 30.048 30.300 0.075 0.000 0.876 266 R HN 0.343 nan 8.270 nan 0.000 0.457 267 E N -0.950 119.312 120.200 0.104 0.000 2.437 267 E HA 0.164 4.515 4.350 0.002 0.000 0.189 267 E C 0.691 177.341 176.600 0.083 0.000 1.054 267 E CA 0.596 57.053 56.400 0.096 0.000 0.874 267 E CB 0.518 30.294 29.700 0.126 0.000 1.011 267 E HN 0.498 nan 8.360 nan 0.000 0.474 268 G N 0.455 109.300 108.800 0.075 0.000 2.194 268 G HA2 -0.276 3.685 3.960 0.002 0.000 0.236 268 G HA3 -0.276 3.685 3.960 0.002 0.000 0.236 268 G C 0.483 175.403 174.900 0.034 0.000 0.987 268 G CA 0.162 45.293 45.100 0.052 0.000 0.635 268 G HN 0.192 nan 8.290 nan 0.000 0.520 269 V N 1.205 121.136 119.914 0.029 0.000 2.529 269 V HA 0.324 4.445 4.120 0.002 0.000 0.292 269 V C 1.180 177.207 176.094 -0.110 0.000 1.028 269 V CA 1.124 63.360 62.300 -0.107 0.000 1.074 269 V CB 1.323 32.980 31.823 -0.278 0.000 0.958 269 V HN 0.377 nan 8.190 nan 0.000 0.481 270 K N 2.681 122.995 120.400 -0.142 0.000 2.469 270 K HA 0.314 4.635 4.320 0.002 0.000 0.204 270 K C -0.503 176.048 176.600 -0.080 0.000 1.047 270 K CA -0.168 56.100 56.287 -0.032 0.000 1.072 270 K CB 0.678 33.181 32.500 0.006 0.000 0.863 270 K HN 0.674 nan 8.250 nan 0.000 0.530 271 D N 0.267 120.466 120.400 -0.335 0.000 2.896 271 D HA 0.308 4.949 4.640 0.002 0.000 0.241 271 D C -1.091 174.840 176.300 -0.615 0.000 1.188 271 D CA -0.369 53.470 54.000 -0.269 0.000 0.879 271 D CB 1.685 42.391 40.800 -0.157 0.000 1.553 271 D HN -0.160 nan 8.370 nan 0.000 0.515 272 F N 0.871 120.722 119.950 -0.166 0.000 2.556 272 F HA 0.240 4.768 4.527 0.002 0.000 0.314 272 F C 0.140 175.685 175.800 -0.426 0.000 1.106 272 F CA -0.796 56.992 58.000 -0.354 0.000 0.911 272 F CB 2.258 40.968 39.000 -0.483 0.000 1.190 272 F HN 0.256 nan 8.300 nan 0.000 0.448 273 H N 3.611 122.398 119.070 -0.471 0.000 2.539 273 H HA 0.420 4.977 4.556 0.002 0.000 0.332 273 H C -1.644 173.261 175.328 -0.705 0.000 1.031 273 H CA -0.645 55.107 56.048 -0.493 0.000 1.206 273 H CB 0.979 30.523 29.762 -0.364 0.000 1.446 273 H HN 0.478 nan 8.280 nan 0.000 0.496 274 F N 4.543 124.076 119.950 -0.694 0.000 2.420 274 F HA 0.204 4.732 4.527 0.002 0.000 0.342 274 F C -0.246 175.232 175.800 -0.536 0.000 1.113 274 F CA -0.656 57.066 58.000 -0.462 0.000 1.059 274 F CB 0.748 39.684 39.000 -0.106 0.000 1.128 274 F HN 0.499 nan 8.300 nan 0.000 0.475 275 Y N 1.771 122.069 120.300 -0.003 0.000 2.627 275 Y HA 0.107 4.658 4.550 0.002 0.000 0.347 275 Y C 1.748 177.642 175.900 -0.010 0.000 1.099 275 Y CA -0.503 57.577 58.100 -0.034 0.000 1.408 275 Y CB 0.470 38.896 38.460 -0.057 0.000 1.247 275 Y HN 0.740 nan 8.280 nan 0.000 0.506 276 T N -1.058 113.524 114.554 0.047 0.000 2.995 276 T HA -0.119 4.232 4.350 0.002 0.000 0.269 276 T C 1.068 175.819 174.700 0.085 0.000 1.091 276 T CA 0.426 62.536 62.100 0.018 0.000 1.128 276 T CB -0.216 68.572 68.868 -0.132 0.000 0.891 276 T HN 0.719 nan 8.240 nan 0.000 0.492 277 L N 0.552 121.880 121.223 0.174 0.000 3.843 277 L HA -0.284 4.057 4.340 0.002 0.000 0.411 277 L C 0.320 177.335 176.870 0.241 0.000 1.205 277 L CA 0.540 55.580 54.840 0.333 0.000 0.945 277 L CB -2.601 39.580 42.059 0.204 0.000 1.929 277 L HN 0.460 nan 8.230 nan 0.000 0.934 278 N N -1.152 117.598 118.700 0.083 0.000 2.863 278 N HA -0.171 4.570 4.740 0.002 0.000 0.245 278 N C 0.326 175.830 175.510 -0.010 0.000 1.001 278 N CA 1.681 54.716 53.050 -0.025 0.000 0.901 278 N CB -0.508 37.721 38.487 -0.430 0.000 1.124 278 N HN 0.623 nan 8.380 nan 0.000 0.582 279 R N -0.365 120.149 120.500 0.024 0.000 2.589 279 R HA 0.720 5.061 4.340 0.002 0.000 0.293 279 R C 0.946 177.227 176.300 -0.032 0.000 0.963 279 R CA 0.139 56.233 56.100 -0.011 0.000 0.905 279 R CB 1.255 31.558 30.300 0.005 0.000 1.144 279 R HN 0.085 nan 8.270 nan 0.000 0.459 280 A N 1.787 124.565 122.820 -0.070 0.000 1.973 280 A HA -0.013 4.308 4.320 0.002 0.000 0.210 280 A C 1.675 179.209 177.584 -0.083 0.000 1.200 280 A CA 0.352 52.322 52.037 -0.112 0.000 0.707 280 A CB -0.045 18.866 19.000 -0.147 0.000 0.862 280 A HN 0.770 nan 8.150 nan 0.000 0.461 281 E N 0.279 120.435 120.200 -0.075 0.000 2.082 281 E HA -0.278 4.073 4.350 0.002 0.000 0.215 281 E C 2.000 178.600 176.600 0.000 0.000 1.048 281 E CA 2.458 58.830 56.400 -0.048 0.000 0.869 281 E CB -0.394 29.280 29.700 -0.042 0.000 0.773 281 E HN 0.644 nan 8.360 nan 0.000 0.466 282 M N -0.613 118.985 119.600 -0.004 0.000 2.067 282 M HA -0.159 4.322 4.480 0.002 0.000 0.260 282 M C 2.426 178.704 176.300 -0.037 0.000 1.069 282 M CA 1.610 56.915 55.300 0.009 0.000 1.117 282 M CB -0.302 32.320 32.600 0.038 0.000 1.334 282 M HN -0.003 nan 8.290 nan 0.000 0.407 283 S N -0.418 115.220 115.700 -0.104 0.000 2.383 283 S HA -0.190 4.281 4.470 0.002 0.000 0.229 283 S C 1.722 176.116 174.600 -0.343 0.000 1.030 283 S CA 1.270 59.268 58.200 -0.337 0.000 1.002 283 S CB -0.538 62.444 63.200 -0.363 0.000 0.829 283 S HN 0.422 nan 8.310 nan 0.000 0.467 284 Y N 2.152 122.279 120.300 -0.289 0.000 2.145 284 Y HA -0.162 4.389 4.550 0.002 0.000 0.286 284 Y C 2.446 178.273 175.900 -0.123 0.000 1.145 284 Y CA 1.242 59.216 58.100 -0.211 0.000 1.148 284 Y CB -0.663 37.691 38.460 -0.176 0.000 0.981 284 Y HN 0.228 nan 8.280 nan 0.000 0.507 285 A N 0.112 122.980 122.820 0.080 0.000 1.930 285 A HA -0.147 4.174 4.320 0.002 0.000 0.217 285 A C 2.232 179.809 177.584 -0.013 0.000 1.175 285 A CA 1.834 53.900 52.037 0.048 0.000 0.627 285 A CB -1.075 17.956 19.000 0.052 0.000 0.815 285 A HN 0.582 nan 8.150 nan 0.000 0.443 286 I N -0.726 119.799 120.570 -0.074 0.000 2.179 286 I HA -0.314 3.857 4.170 0.002 0.000 0.242 286 I C 2.473 178.508 176.117 -0.136 0.000 1.088 286 I CA 1.085 62.339 61.300 -0.076 0.000 1.357 286 I CB -0.466 37.512 38.000 -0.036 0.000 1.051 286 I HN 0.365 nan 8.210 nan 0.000 0.409 287 C N -0.158 118.987 119.300 -0.259 0.000 2.425 287 C HA -0.228 4.233 4.460 0.002 0.000 0.277 287 C C 2.813 177.693 174.990 -0.183 0.000 1.280 287 C CA 1.367 60.246 59.018 -0.233 0.000 1.744 287 C CB -1.383 26.195 27.740 -0.270 0.000 1.989 287 C HN 0.559 nan 8.230 nan 0.000 0.491 288 H N 1.503 120.409 119.070 -0.274 0.000 2.319 288 H HA -0.163 4.394 4.556 0.002 0.000 0.299 288 H C 2.345 177.600 175.328 -0.121 0.000 1.092 288 H CA 2.661 58.583 56.048 -0.210 0.000 1.302 288 H CB -0.314 29.339 29.762 -0.180 0.000 1.373 288 H HN 0.544 nan 8.280 nan 0.000 0.497 289 T N -1.629 112.895 114.554 -0.050 0.000 2.929 289 T HA -0.118 4.233 4.350 0.002 0.000 0.271 289 T C 1.699 176.322 174.700 -0.129 0.000 1.085 289 T CA 1.102 63.158 62.100 -0.074 0.000 1.125 289 T CB -0.320 68.541 68.868 -0.012 0.000 0.874 289 T HN 0.169 nan 8.240 nan 0.000 0.494 290 L N 1.050 122.184 121.223 -0.148 0.000 2.591 290 L HA 0.448 4.789 4.340 0.002 0.000 0.228 290 L C 2.047 178.844 176.870 -0.122 0.000 1.133 290 L CA 0.756 55.517 54.840 -0.132 0.000 0.880 290 L CB -0.752 41.214 42.059 -0.156 0.000 1.033 290 L HN 0.661 nan 8.230 nan 0.000 0.450 291 G N -0.993 107.691 108.800 -0.193 0.000 2.159 291 G HA2 -0.237 3.724 3.960 0.002 0.000 0.256 291 G HA3 -0.237 3.724 3.960 0.002 0.000 0.256 291 G C 0.345 175.158 174.900 -0.145 0.000 0.977 291 G CA 0.230 45.219 45.100 -0.184 0.000 0.652 291 G HN 0.120 nan 8.290 nan 0.000 0.531 292 V N 1.958 121.787 119.914 -0.142 0.000 2.322 292 V HA 0.576 4.697 4.120 0.002 0.000 0.258 292 V C 0.794 176.804 176.094 -0.141 0.000 1.074 292 V CA 0.013 62.252 62.300 -0.101 0.000 0.909 292 V CB 0.277 32.056 31.823 -0.074 0.000 1.090 292 V HN 0.472 nan 8.190 nan 0.000 0.486 293 R N 3.695 124.137 120.500 -0.096 0.000 2.888 293 R HA 0.663 5.004 4.340 0.002 0.000 0.264 293 R C -2.558 173.739 176.300 -0.006 0.000 1.045 293 R CA -1.826 54.233 56.100 -0.067 0.000 0.962 293 R CB 0.786 31.073 30.300 -0.021 0.000 1.210 293 R HN 0.354 nan 8.270 nan 0.000 0.479 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.142 63.100 0.069 0.000 0.800 294 P CB 0.000 31.767 31.700 0.112 0.000 0.726