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 3c6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVIGKS VHPYWSQVEQ GVKAAGKALG VDTKFFVPQK CDINAQLQML DATA SEQUENCE ESFIAEGVNG IAIAPSDPTA VIPTIKKALE MGIPVVTLDT DSPDSGRYVY DATA SEQUENCE IGTDNYQAGY TAGLIMKELL GGKGKVVIGT GSLTAMNSLQ RIQGFKDAIK DATA SEQUENCE DSEIEIVDIL NDCEDGARAV SLAEAALNAH PDLDAFFGVY AYNGPAQALV DATA SEQUENCE VKNAGKVGKV KIVCFDTTPD ILQYVKEGVI QATMGQRPYM MGYLSVTVLY DATA SEQUENCE LMNKIGVQNT LMMLPKVKVD GKVDYVIDTG VDVVTPENLD EYLKKMEELG DATA SEQUENCE IPIKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 L N 1.067 122.307 121.223 0.029 0.000 2.325 2 L HA 0.728 5.118 4.340 0.083 0.000 0.279 2 L C -0.761 176.109 176.870 -0.000 0.000 1.054 2 L CA -0.594 54.263 54.840 0.028 0.000 0.804 2 L CB 2.002 44.111 42.059 0.082 0.000 1.200 2 L HN 0.722 nan 8.230 nan 0.000 0.436 3 T N 3.839 118.382 114.554 -0.019 0.000 2.847 3 T HA 0.573 4.973 4.350 0.083 0.000 0.291 3 T C -0.335 174.309 174.700 -0.092 0.000 0.998 3 T CA -0.261 61.805 62.100 -0.056 0.000 0.967 3 T CB 0.944 69.775 68.868 -0.061 0.000 0.954 3 T HN 0.242 nan 8.240 nan 0.000 0.441 4 I N 2.318 122.820 120.570 -0.112 0.000 2.404 4 I HA 0.571 4.791 4.170 0.083 0.000 0.293 4 I C 0.777 176.736 176.117 -0.265 0.000 0.992 4 I CA -0.766 60.448 61.300 -0.144 0.000 1.149 4 I CB 1.803 39.761 38.000 -0.070 0.000 1.315 4 I HN 0.692 nan 8.210 nan 0.000 0.446 5 G N 5.448 113.975 108.800 -0.454 0.000 2.332 5 G HA2 0.596 4.606 3.960 0.083 0.000 0.310 5 G HA3 0.596 4.606 3.960 0.083 0.000 0.310 5 G C -0.950 173.808 174.900 -0.238 0.000 1.123 5 G CA -0.291 44.297 45.100 -0.853 0.000 0.873 5 G HN 0.346 nan 8.290 nan 0.000 0.460 6 V N 3.839 123.768 119.914 0.024 0.000 2.483 6 V HA 0.400 4.570 4.120 0.083 0.000 0.297 6 V C -0.246 175.952 176.094 0.173 0.000 1.027 6 V CA -0.578 61.843 62.300 0.201 0.000 0.855 6 V CB 1.530 33.538 31.823 0.309 0.000 0.995 6 V HN 0.657 nan 8.190 nan 0.000 0.424 7 I N 4.289 124.939 120.570 0.133 0.000 2.354 7 I HA 0.551 4.771 4.170 0.083 0.000 0.286 7 I C 1.052 177.010 176.117 -0.265 0.000 1.007 7 I CA -0.158 61.112 61.300 -0.050 0.000 1.167 7 I CB 1.612 39.660 38.000 0.080 0.000 1.320 7 I HN 0.719 nan 8.210 nan 0.000 0.458 8 G N 4.649 113.062 108.800 -0.644 0.000 2.546 8 G HA2 0.242 4.251 3.960 0.083 0.000 0.239 8 G HA3 0.242 4.251 3.960 0.083 0.000 0.239 8 G C 0.457 174.678 174.900 -1.132 0.000 1.476 8 G CA -0.044 44.407 45.100 -1.082 0.000 1.064 8 G HN 0.590 nan 8.290 nan 0.000 0.561 9 K N -1.886 117.516 120.400 -1.664 0.000 2.362 9 K HA 0.265 4.634 4.320 0.083 0.000 0.203 9 K C 0.779 177.050 176.600 -0.548 0.000 1.198 9 K CA 0.725 56.525 56.287 -0.812 0.000 0.908 9 K CB 0.613 32.883 32.500 -0.384 0.000 1.236 9 K HN 0.576 nan 8.250 nan 0.000 0.487 10 S N -1.817 113.547 115.700 -0.561 0.000 2.752 10 S HA 0.143 4.663 4.470 0.083 0.000 0.284 10 S C 0.481 175.064 174.600 -0.029 0.000 1.189 10 S CA -0.593 57.485 58.200 -0.202 0.000 0.835 10 S CB 1.122 64.318 63.200 -0.006 0.000 1.192 10 S HN -0.136 nan 8.310 nan 0.000 0.506 11 V N 1.336 121.288 119.914 0.064 0.000 2.626 11 V HA -0.037 4.133 4.120 0.083 0.000 0.252 11 V C 1.283 177.550 176.094 0.289 0.000 1.067 11 V CA 1.584 63.968 62.300 0.140 0.000 1.081 11 V CB -1.509 30.359 31.823 0.074 0.000 0.686 11 V HN 0.958 nan 8.190 nan 0.000 0.468 12 H N 0.910 120.129 119.070 0.248 0.000 3.174 12 H HA -0.131 4.471 4.556 0.077 0.000 0.309 12 H C -1.476 174.001 175.328 0.248 0.000 0.994 12 H CA 0.617 56.813 56.048 0.247 0.000 1.291 12 H CB 0.583 30.517 29.762 0.286 0.000 1.160 12 H HN 0.222 nan 8.280 nan 0.000 0.603 13 P HA -0.195 nan 4.420 nan 0.000 0.216 13 P C 1.303 178.668 177.300 0.108 0.000 1.150 13 P CA 1.594 64.649 63.100 -0.076 0.000 0.843 13 P CB -0.274 31.289 31.700 -0.229 0.000 0.787 14 Y N -0.811 119.589 120.300 0.167 0.000 2.069 14 Y HA -0.233 4.367 4.550 0.084 0.000 0.278 14 Y C 1.832 177.690 175.900 -0.070 0.000 1.175 14 Y CA 1.756 59.876 58.100 0.033 0.000 1.134 14 Y CB -1.031 37.393 38.460 -0.060 0.000 0.965 14 Y HN -0.069 nan 8.280 nan 0.000 0.498 15 W N -0.539 121.010 121.300 0.415 0.000 2.825 15 W HA -0.019 4.698 4.660 0.096 0.000 0.243 15 W C 2.355 178.954 176.519 0.134 0.000 1.293 15 W CA 0.689 58.225 57.345 0.319 0.000 1.403 15 W CB -0.043 29.659 29.460 0.402 0.000 1.134 15 W HN -0.042 nan 8.180 nan 0.000 0.666 16 S N -0.403 115.427 115.700 0.216 0.000 2.458 16 S HA -0.092 4.428 4.470 0.083 0.000 0.223 16 S C 1.693 176.259 174.600 -0.057 0.000 1.019 16 S CA 0.613 58.838 58.200 0.042 0.000 0.937 16 S CB -0.036 63.193 63.200 0.048 0.000 0.788 16 S HN 0.353 nan 8.310 nan 0.000 0.511 17 Q N 0.444 120.208 119.800 -0.060 0.000 2.245 17 Q HA 0.022 4.412 4.340 0.083 0.000 0.201 17 Q C 2.053 177.995 176.000 -0.096 0.000 0.955 17 Q CA 0.906 56.665 55.803 -0.073 0.000 0.870 17 Q CB -0.148 28.500 28.738 -0.150 0.000 0.945 17 Q HN 0.355 nan 8.270 nan 0.000 0.461 18 V N 1.195 121.014 119.914 -0.157 0.000 2.323 18 V HA -0.246 3.924 4.120 0.083 0.000 0.244 18 V C 2.174 178.083 176.094 -0.308 0.000 1.041 18 V CA 1.904 64.131 62.300 -0.122 0.000 1.025 18 V CB -0.485 31.447 31.823 0.182 0.000 0.656 18 V HN 0.390 nan 8.190 nan 0.000 0.451 19 E N -0.191 119.626 120.200 -0.638 0.000 2.114 19 E HA -0.318 4.082 4.350 0.083 0.000 0.199 19 E C 2.286 178.635 176.600 -0.418 0.000 1.008 19 E CA 1.905 57.715 56.400 -0.983 0.000 0.810 19 E CB -0.084 29.075 29.700 -0.901 0.000 0.739 19 E HN 0.646 nan 8.360 nan 0.000 0.456 20 Q N -0.934 118.735 119.800 -0.217 0.000 2.172 20 Q HA -0.066 4.324 4.340 0.083 0.000 0.200 20 Q C 2.189 178.096 176.000 -0.154 0.000 0.964 20 Q CA 0.945 56.716 55.803 -0.053 0.000 0.855 20 Q CB 0.013 28.830 28.738 0.130 0.000 0.918 20 Q HN 0.402 nan 8.270 nan 0.000 0.444 21 G N 0.553 109.060 108.800 -0.489 0.000 2.421 21 G HA2 -0.219 3.791 3.960 0.083 0.000 0.216 21 G HA3 -0.219 3.791 3.960 0.083 0.000 0.216 21 G C 1.534 176.151 174.900 -0.470 0.000 1.171 21 G CA 0.827 45.336 45.100 -0.985 0.000 0.775 21 G HN 0.186 nan 8.290 nan 0.000 0.543 22 V N 1.090 120.812 119.914 -0.320 0.000 2.231 22 V HA -0.266 3.904 4.120 0.083 0.000 0.250 22 V C 2.909 178.857 176.094 -0.243 0.000 1.058 22 V CA 2.362 64.524 62.300 -0.229 0.000 1.022 22 V CB -0.382 31.365 31.823 -0.126 0.000 0.640 22 V HN 0.290 nan 8.190 nan 0.000 0.445 23 K N -0.233 120.050 120.400 -0.196 0.000 2.097 23 K HA -0.081 4.289 4.320 0.083 0.000 0.205 23 K C 2.284 178.796 176.600 -0.146 0.000 1.050 23 K CA 1.474 57.679 56.287 -0.136 0.000 0.938 23 K CB -0.545 31.906 32.500 -0.082 0.000 0.718 23 K HN 0.508 nan 8.250 nan 0.000 0.442 24 A N 1.467 124.203 122.820 -0.141 0.000 1.933 24 A HA -0.073 4.297 4.320 0.083 0.000 0.218 24 A C 2.374 179.774 177.584 -0.308 0.000 1.175 24 A CA 1.841 53.843 52.037 -0.058 0.000 0.628 24 A CB -0.448 18.708 19.000 0.260 0.000 0.814 24 A HN 0.308 nan 8.150 nan 0.000 0.444 25 A N -0.511 121.878 122.820 -0.718 0.000 1.930 25 A HA 0.189 4.559 4.320 0.083 0.000 0.217 25 A C 2.359 179.664 177.584 -0.466 0.000 1.175 25 A CA 1.718 53.207 52.037 -0.913 0.000 0.627 25 A CB -1.234 17.130 19.000 -1.061 0.000 0.815 25 A HN 0.670 nan 8.150 nan 0.000 0.443 26 G N -0.396 108.207 108.800 -0.328 0.000 2.418 26 G HA2 -0.191 3.819 3.960 0.083 0.000 0.217 26 G HA3 -0.191 3.819 3.960 0.083 0.000 0.217 26 G C 1.803 176.588 174.900 -0.191 0.000 1.158 26 G CA 1.315 46.277 45.100 -0.230 0.000 0.771 26 G HN 0.447 nan 8.290 nan 0.000 0.545 27 K N 0.599 120.907 120.400 -0.154 0.000 2.026 27 K HA 0.134 4.504 4.320 0.083 0.000 0.208 27 K C 3.026 179.558 176.600 -0.112 0.000 1.048 27 K CA 1.264 57.489 56.287 -0.104 0.000 0.929 27 K CB -0.834 31.629 32.500 -0.062 0.000 0.713 27 K HN 0.459 nan 8.250 nan 0.000 0.439 28 A N -0.018 122.722 122.820 -0.133 0.000 2.119 28 A HA 0.174 4.544 4.320 0.083 0.000 0.216 28 A C 1.927 179.415 177.584 -0.160 0.000 1.152 28 A CA 1.043 53.020 52.037 -0.101 0.000 0.708 28 A CB -0.254 18.725 19.000 -0.036 0.000 0.805 28 A HN 0.362 nan 8.150 nan 0.000 0.460 29 L N -1.769 119.287 121.223 -0.278 0.000 2.731 29 L HA 0.308 4.698 4.340 0.083 0.000 0.240 29 L C 1.234 177.888 176.870 -0.360 0.000 1.120 29 L CA 0.355 54.929 54.840 -0.444 0.000 0.913 29 L CB 0.155 41.682 42.059 -0.888 0.000 1.213 29 L HN 0.446 nan 8.230 nan 0.000 0.515 30 G N 1.795 110.460 108.800 -0.225 0.000 2.353 30 G HA2 -0.201 3.809 3.960 0.083 0.000 0.294 30 G HA3 -0.201 3.809 3.960 0.083 0.000 0.294 30 G C -0.525 174.301 174.900 -0.123 0.000 1.077 30 G CA 0.460 45.480 45.100 -0.134 0.000 1.098 30 G HN 0.152 nan 8.290 nan 0.000 0.511 31 V N -0.306 119.517 119.914 -0.151 0.000 2.962 31 V HA 0.714 4.884 4.120 0.083 0.000 0.313 31 V C -0.767 175.277 176.094 -0.083 0.000 1.099 31 V CA -1.080 61.161 62.300 -0.097 0.000 0.971 31 V CB 2.115 33.874 31.823 -0.106 0.000 1.028 31 V HN 0.267 nan 8.190 nan 0.000 0.430 32 D N 2.729 123.098 120.400 -0.052 0.000 2.304 32 D HA 0.551 5.241 4.640 0.083 0.000 0.250 32 D C -0.098 176.167 176.300 -0.058 0.000 1.107 32 D CA 0.368 54.340 54.000 -0.047 0.000 0.885 32 D CB 1.631 42.412 40.800 -0.031 0.000 1.192 32 D HN 0.846 nan 8.370 nan 0.000 0.436 33 T N -0.988 113.537 114.554 -0.048 0.000 2.848 33 T HA 0.578 4.978 4.350 0.083 0.000 0.285 33 T C -0.330 174.371 174.700 0.001 0.000 0.995 33 T CA -1.088 60.987 62.100 -0.041 0.000 0.970 33 T CB 1.387 70.232 68.868 -0.040 0.000 0.976 33 T HN 0.105 nan 8.240 nan 0.000 0.441 34 K N 2.636 123.024 120.400 -0.020 0.000 2.507 34 K HA 0.406 4.776 4.320 0.083 0.000 0.253 34 K C -1.505 175.214 176.600 0.198 0.000 0.969 34 K CA -0.625 55.703 56.287 0.068 0.000 0.908 34 K CB 1.572 34.081 32.500 0.014 0.000 1.127 34 K HN 0.672 nan 8.250 nan 0.000 0.437 35 F N 4.104 124.136 119.950 0.137 0.000 2.420 35 F HA 0.492 5.067 4.527 0.080 0.000 0.342 35 F C -1.076 174.893 175.800 0.282 0.000 1.113 35 F CA -1.006 57.105 58.000 0.185 0.000 1.059 35 F CB 0.657 39.722 39.000 0.109 0.000 1.128 35 F HN 0.435 nan 8.300 nan 0.000 0.475 36 F N 7.461 127.077 119.950 -0.557 0.000 2.547 36 F HA 0.676 5.255 4.527 0.087 0.000 0.316 36 F C -1.820 173.580 175.800 -0.666 0.000 1.121 36 F CA -0.971 56.773 58.000 -0.426 0.000 0.911 36 F CB 1.640 40.522 39.000 -0.196 0.000 1.179 36 F HN 0.361 nan 8.300 nan 0.000 0.443 37 V N 4.047 123.141 119.914 -1.367 0.000 2.623 37 V HA 0.669 4.839 4.120 0.083 0.000 0.304 37 V C -2.835 172.533 176.094 -1.209 0.000 1.054 37 V CA -2.192 59.346 62.300 -1.270 0.000 0.882 37 V CB 1.244 32.699 31.823 -0.614 0.000 1.002 37 V HN 0.653 nan 8.190 nan 0.000 0.424 38 P HA 0.204 nan 4.420 nan 0.000 0.271 38 P C 0.698 177.846 177.300 -0.253 0.000 1.233 38 P CA -0.160 62.672 63.100 -0.446 0.000 0.789 38 P CB 0.673 32.244 31.700 -0.215 0.000 0.951 39 Q N 0.437 120.171 119.800 -0.109 0.000 2.096 39 Q HA -0.155 4.235 4.340 0.083 0.000 0.204 39 Q C 0.577 176.552 176.000 -0.042 0.000 0.982 39 Q CA 1.831 57.602 55.803 -0.053 0.000 0.850 39 Q CB -0.118 28.612 28.738 -0.013 0.000 0.901 39 Q HN 0.621 nan 8.270 nan 0.000 0.422 40 K N -2.039 118.331 120.400 -0.049 0.000 2.480 40 K HA 0.319 4.689 4.320 0.083 0.000 0.258 40 K C -0.632 175.933 176.600 -0.058 0.000 0.990 40 K CA -0.808 55.459 56.287 -0.032 0.000 0.857 40 K CB 1.229 33.725 32.500 -0.007 0.000 1.384 40 K HN -0.071 nan 8.250 nan 0.000 0.446 41 C N 2.206 121.479 119.300 -0.044 0.000 1.986 41 C HA -0.004 4.506 4.460 0.083 0.000 0.404 41 C C -0.502 174.460 174.990 -0.046 0.000 1.551 41 C CA 1.351 60.338 59.018 -0.051 0.000 1.457 41 C CB -1.728 25.997 27.740 -0.025 0.000 2.639 41 C HN 0.825 nan 8.230 nan 0.000 0.590 42 D N 4.575 124.941 120.400 -0.057 0.000 2.251 42 D HA 0.069 4.759 4.640 0.083 0.000 0.210 42 D C 0.136 176.417 176.300 -0.032 0.000 1.304 42 D CA -0.579 53.401 54.000 -0.035 0.000 0.912 42 D CB 0.247 41.033 40.800 -0.023 0.000 1.553 42 D HN 0.426 nan 8.370 nan 0.000 0.526 43 I N 3.916 124.470 120.570 -0.027 0.000 2.264 43 I HA -0.142 4.077 4.170 0.083 0.000 0.248 43 I C 1.554 177.658 176.117 -0.020 0.000 1.111 43 I CA 1.576 62.861 61.300 -0.024 0.000 1.382 43 I CB -0.100 37.889 38.000 -0.019 0.000 1.060 43 I HN 0.412 nan 8.210 nan 0.000 0.418 44 N N 0.605 119.294 118.700 -0.018 0.000 2.188 44 N HA -0.122 4.668 4.740 0.083 0.000 0.184 44 N C 1.891 177.388 175.510 -0.023 0.000 1.018 44 N CA 1.347 54.383 53.050 -0.022 0.000 0.858 44 N CB -0.159 38.315 38.487 -0.021 0.000 0.989 44 N HN 0.512 nan 8.380 nan 0.000 0.426 45 A N 1.474 124.298 122.820 0.006 0.000 1.902 45 A HA -0.178 4.192 4.320 0.083 0.000 0.217 45 A C 2.174 179.807 177.584 0.081 0.000 1.181 45 A CA 1.175 53.246 52.037 0.057 0.000 0.623 45 A CB -0.517 18.564 19.000 0.136 0.000 0.818 45 A HN 0.311 nan 8.150 nan 0.000 0.443 46 Q N -1.182 118.663 119.800 0.076 0.000 1.993 46 Q HA -0.162 4.228 4.340 0.083 0.000 0.202 46 Q C 2.038 178.001 176.000 -0.061 0.000 0.984 46 Q CA 1.463 57.293 55.803 0.045 0.000 0.837 46 Q CB -0.321 28.412 28.738 -0.010 0.000 0.902 46 Q HN 0.496 nan 8.270 nan 0.000 0.423 47 L N 0.910 122.100 121.223 -0.056 0.000 2.131 47 L HA -0.210 4.180 4.340 0.083 0.000 0.210 47 L C 2.297 179.102 176.870 -0.109 0.000 1.092 47 L CA 1.718 56.517 54.840 -0.069 0.000 0.759 47 L CB -0.492 41.540 42.059 -0.046 0.000 0.903 47 L HN 0.263 nan 8.230 nan 0.000 0.435 48 Q N -1.825 117.896 119.800 -0.133 0.000 2.096 48 Q HA -0.200 4.190 4.340 0.083 0.000 0.197 48 Q C 2.168 177.995 176.000 -0.288 0.000 0.964 48 Q CA 1.187 56.887 55.803 -0.171 0.000 0.838 48 Q CB 0.009 28.657 28.738 -0.150 0.000 0.906 48 Q HN 0.372 nan 8.270 nan 0.000 0.444 49 M N 0.469 119.822 119.600 -0.412 0.000 2.159 49 M HA -0.135 4.395 4.480 0.083 0.000 0.263 49 M C 1.667 177.508 176.300 -0.765 0.000 1.063 49 M CA 1.120 55.980 55.300 -0.734 0.000 1.110 49 M CB -0.472 31.529 32.600 -0.998 0.000 1.374 49 M HN 0.289 nan 8.290 nan 0.000 0.411 50 L N 0.370 121.340 121.223 -0.422 0.000 2.017 50 L HA -0.165 4.224 4.340 0.083 0.000 0.208 50 L C 2.304 179.085 176.870 -0.148 0.000 1.073 50 L CA 1.892 56.597 54.840 -0.225 0.000 0.745 50 L CB -0.953 41.056 42.059 -0.084 0.000 0.894 50 L HN 0.317 nan 8.230 nan 0.000 0.432 51 E N -1.116 118.992 120.200 -0.154 0.000 2.110 51 E HA -0.212 4.188 4.350 0.083 0.000 0.193 51 E C 2.362 178.906 176.600 -0.094 0.000 0.988 51 E CA 1.311 57.653 56.400 -0.097 0.000 0.804 51 E CB -0.273 29.369 29.700 -0.096 0.000 0.745 51 E HN 0.494 nan 8.360 nan 0.000 0.458 52 S N -0.137 115.450 115.700 -0.188 0.000 2.355 52 S HA -0.118 4.402 4.470 0.083 0.000 0.222 52 S C 1.816 176.430 174.600 0.023 0.000 1.031 52 S CA 0.703 58.817 58.200 -0.143 0.000 0.993 52 S CB -0.207 62.830 63.200 -0.272 0.000 0.859 52 S HN 0.093 nan 8.310 nan 0.000 0.453 53 F N 1.917 121.823 119.950 -0.072 0.000 2.126 53 F HA -0.034 4.542 4.527 0.082 0.000 0.299 53 F C 2.181 177.965 175.800 -0.027 0.000 1.096 53 F CA 0.370 58.344 58.000 -0.043 0.000 1.255 53 F CB -1.168 37.812 39.000 -0.033 0.000 0.997 53 F HN 0.250 nan 8.300 nan 0.000 0.479 54 I N -0.266 120.405 120.570 0.169 0.000 2.113 54 I HA -0.321 3.898 4.170 0.083 0.000 0.238 54 I C 2.683 178.835 176.117 0.058 0.000 1.070 54 I CA 1.319 62.672 61.300 0.089 0.000 1.332 54 I CB -0.948 37.082 38.000 0.050 0.000 1.044 54 I HN 0.067 nan 8.210 nan 0.000 0.402 55 A N 0.409 123.250 122.820 0.036 0.000 1.859 55 A HA -0.330 4.040 4.320 0.083 0.000 0.217 55 A C 2.268 179.871 177.584 0.032 0.000 1.198 55 A CA 2.289 54.339 52.037 0.021 0.000 0.629 55 A CB -0.960 18.040 19.000 -0.000 0.000 0.830 55 A HN 0.518 nan 8.150 nan 0.000 0.446 56 E N -1.116 119.114 120.200 0.052 0.000 2.333 56 E HA -0.018 4.382 4.350 0.083 0.000 0.200 56 E C 1.035 177.660 176.600 0.042 0.000 1.010 56 E CA 0.641 57.073 56.400 0.054 0.000 0.841 56 E CB -0.439 29.318 29.700 0.095 0.000 0.757 56 E HN 0.927 nan 8.360 nan 0.000 0.508 57 G N 0.823 109.649 108.800 0.044 0.000 2.225 57 G HA2 -0.276 3.734 3.960 0.083 0.000 0.264 57 G HA3 -0.276 3.734 3.960 0.083 0.000 0.264 57 G C 0.359 175.268 174.900 0.015 0.000 1.060 57 G CA 0.243 45.360 45.100 0.028 0.000 0.833 57 G HN 0.454 nan 8.290 nan 0.000 0.498 58 V N -2.670 117.250 119.914 0.010 0.000 3.566 58 V HA 0.372 4.542 4.120 0.083 0.000 0.301 58 V C 1.271 177.351 176.094 -0.024 0.000 1.105 58 V CA 1.015 63.290 62.300 -0.042 0.000 1.142 58 V CB 0.558 32.296 31.823 -0.141 0.000 1.107 58 V HN 0.278 nan 8.190 nan 0.000 0.481 59 N N 0.438 119.116 118.700 -0.036 0.000 2.322 59 N HA 0.442 5.232 4.740 0.083 0.000 0.181 59 N C 0.383 175.893 175.510 -0.001 0.000 1.088 59 N CA 0.660 53.703 53.050 -0.012 0.000 0.885 59 N CB 0.674 39.156 38.487 -0.008 0.000 1.013 59 N HN 1.089 nan 8.380 nan 0.000 0.472 60 G N 0.234 109.023 108.800 -0.019 0.000 2.755 60 G HA2 0.594 4.604 3.960 0.083 0.000 0.297 60 G HA3 0.594 4.604 3.960 0.083 0.000 0.297 60 G C -1.690 173.198 174.900 -0.020 0.000 1.441 60 G CA -0.534 44.571 45.100 0.008 0.000 0.964 60 G HN -0.038 nan 8.290 nan 0.000 0.540 61 I N 1.023 121.614 120.570 0.035 0.000 2.509 61 I HA 0.673 4.893 4.170 0.083 0.000 0.293 61 I C 0.157 176.330 176.117 0.094 0.000 1.020 61 I CA -1.033 60.300 61.300 0.055 0.000 1.088 61 I CB 2.367 40.443 38.000 0.127 0.000 1.267 61 I HN 0.652 nan 8.210 nan 0.000 0.430 62 A N 7.340 130.224 122.820 0.107 0.000 2.330 62 A HA 0.814 5.184 4.320 0.083 0.000 0.313 62 A C -1.087 176.592 177.584 0.158 0.000 1.124 62 A CA -0.442 51.674 52.037 0.132 0.000 0.774 62 A CB 1.249 20.324 19.000 0.125 0.000 1.198 62 A HN 0.736 nan 8.150 nan 0.000 0.465 63 I N 1.657 122.318 120.570 0.152 0.000 2.785 63 I HA 0.733 4.953 4.170 0.083 0.000 0.302 63 I C -0.056 176.155 176.117 0.157 0.000 1.069 63 I CA -0.940 60.440 61.300 0.133 0.000 1.045 63 I CB 2.139 40.201 38.000 0.104 0.000 1.236 63 I HN 0.666 nan 8.210 nan 0.000 0.429 64 A N 7.796 130.689 122.820 0.121 0.000 2.511 64 A HA 0.646 5.016 4.320 0.083 0.000 0.340 64 A C -2.664 174.969 177.584 0.082 0.000 1.396 64 A CA -1.583 50.565 52.037 0.185 0.000 0.887 64 A CB -0.154 19.047 19.000 0.335 0.000 1.145 64 A HN 0.373 nan 8.150 nan 0.000 0.497 65 P HA 0.134 nan 4.420 nan 0.000 0.267 65 P C 0.822 178.144 177.300 0.036 0.000 1.205 65 P CA 0.322 63.450 63.100 0.046 0.000 0.765 65 P CB 1.207 32.940 31.700 0.056 0.000 0.828 66 S N 0.746 116.446 115.700 0.000 0.000 2.425 66 S HA -0.047 4.473 4.470 0.083 0.000 0.225 66 S C 0.690 175.293 174.600 0.006 0.000 1.024 66 S CA 1.000 59.200 58.200 -0.000 0.000 0.951 66 S CB -0.182 63.001 63.200 -0.028 0.000 0.796 66 S HN 0.556 nan 8.310 nan 0.000 0.498 67 D N 0.917 121.319 120.400 0.004 0.000 2.454 67 D HA 0.228 4.918 4.640 0.083 0.000 0.247 67 D C -2.010 174.296 176.300 0.010 0.000 1.129 67 D CA -2.172 51.831 54.000 0.005 0.000 0.877 67 D CB 1.704 42.503 40.800 -0.002 0.000 1.082 67 D HN -0.003 nan 8.370 nan 0.000 0.537 68 P HA -0.143 nan 4.420 nan 0.000 0.218 68 P C 0.996 178.302 177.300 0.008 0.000 1.146 68 P CA 1.147 64.257 63.100 0.016 0.000 0.813 68 P CB 0.440 32.146 31.700 0.009 0.000 0.778 69 T N -0.729 113.827 114.554 0.004 0.000 2.983 69 T HA 0.202 4.602 4.350 0.083 0.000 0.250 69 T C 2.125 176.824 174.700 -0.001 0.000 1.037 69 T CA 0.844 62.944 62.100 0.000 0.000 1.142 69 T CB -0.650 68.217 68.868 -0.001 0.000 0.876 69 T HN 0.029 nan 8.240 nan 0.000 0.455 70 A N 2.064 124.882 122.820 -0.002 0.000 2.015 70 A HA -0.002 4.368 4.320 0.083 0.000 0.219 70 A C 2.574 180.155 177.584 -0.006 0.000 1.163 70 A CA 1.511 53.545 52.037 -0.005 0.000 0.646 70 A CB -1.005 17.991 19.000 -0.007 0.000 0.806 70 A HN 0.478 nan 8.150 nan 0.000 0.448 71 V N -1.792 118.121 119.914 -0.001 0.000 2.667 71 V HA -0.182 3.988 4.120 0.083 0.000 0.252 71 V C 2.109 178.203 176.094 -0.000 0.000 1.065 71 V CA 1.477 63.777 62.300 0.001 0.000 1.083 71 V CB -1.023 30.808 31.823 0.012 0.000 0.692 71 V HN 0.499 nan 8.190 nan 0.000 0.468 72 I N 0.972 121.541 120.570 -0.001 0.000 2.113 72 I HA -0.197 4.023 4.170 0.083 0.000 0.242 72 I C 0.238 176.350 176.117 -0.008 0.000 1.057 72 I CA 2.439 63.736 61.300 -0.005 0.000 1.314 72 I CB -1.891 36.106 38.000 -0.005 0.000 1.022 72 I HN 0.393 nan 8.210 nan 0.000 0.408 73 P HA -0.089 nan 4.420 nan 0.000 0.216 73 P C 1.648 178.943 177.300 -0.009 0.000 1.153 73 P CA 1.529 64.624 63.100 -0.009 0.000 0.844 73 P CB -0.193 31.501 31.700 -0.009 0.000 0.787 74 T N 0.024 114.573 114.554 -0.009 0.000 2.684 74 T HA -0.131 4.268 4.350 0.083 0.000 0.267 74 T C 1.833 176.533 174.700 -0.001 0.000 1.036 74 T CA 1.141 63.236 62.100 -0.007 0.000 1.148 74 T CB -1.003 67.858 68.868 -0.012 0.000 0.863 74 T HN 0.061 nan 8.240 nan 0.000 0.436 75 I N 0.925 121.494 120.570 -0.001 0.000 2.163 75 I HA -0.225 3.995 4.170 0.083 0.000 0.243 75 I C 2.690 178.796 176.117 -0.019 0.000 1.085 75 I CA 1.413 62.710 61.300 -0.005 0.000 1.347 75 I CB -0.350 37.645 38.000 -0.009 0.000 1.044 75 I HN 0.216 nan 8.210 nan 0.000 0.408 76 K N 1.321 121.709 120.400 -0.021 0.000 2.074 76 K HA -0.282 4.088 4.320 0.083 0.000 0.209 76 K C 2.186 178.779 176.600 -0.011 0.000 1.048 76 K CA 1.802 58.075 56.287 -0.023 0.000 0.926 76 K CB -0.064 32.426 32.500 -0.016 0.000 0.713 76 K HN 0.101 nan 8.250 nan 0.000 0.444 77 K N -0.334 120.063 120.400 -0.004 0.000 2.057 77 K HA -0.109 4.261 4.320 0.083 0.000 0.207 77 K C 1.909 178.516 176.600 0.011 0.000 1.049 77 K CA 1.229 57.518 56.287 0.002 0.000 0.931 77 K CB -0.126 32.375 32.500 0.001 0.000 0.714 77 K HN 0.262 nan 8.250 nan 0.000 0.440 78 A N 0.844 123.673 122.820 0.014 0.000 1.930 78 A HA -0.094 4.276 4.320 0.083 0.000 0.217 78 A C 2.025 179.628 177.584 0.031 0.000 1.175 78 A CA 1.112 53.167 52.037 0.029 0.000 0.627 78 A CB -0.535 18.490 19.000 0.041 0.000 0.815 78 A HN 0.268 nan 8.150 nan 0.000 0.443 79 L N -0.619 120.612 121.223 0.013 0.000 2.083 79 L HA -0.196 4.194 4.340 0.083 0.000 0.209 79 L C 2.430 179.324 176.870 0.039 0.000 1.083 79 L CA 1.558 56.410 54.840 0.021 0.000 0.752 79 L CB -0.562 41.473 42.059 -0.040 0.000 0.899 79 L HN 0.433 nan 8.230 nan 0.000 0.433 80 E N -0.437 119.777 120.200 0.024 0.000 2.338 80 E HA -0.134 4.266 4.350 0.083 0.000 0.197 80 E C 1.855 178.471 176.600 0.027 0.000 1.007 80 E CA 0.650 57.064 56.400 0.025 0.000 0.849 80 E CB 0.107 29.816 29.700 0.015 0.000 0.774 80 E HN 0.411 nan 8.360 nan 0.000 0.506 81 M N -1.120 118.498 119.600 0.029 0.000 2.495 81 M HA 0.139 4.669 4.480 0.083 0.000 0.237 81 M C 1.287 177.607 176.300 0.034 0.000 1.131 81 M CA 0.530 55.846 55.300 0.028 0.000 1.032 81 M CB 0.435 33.051 32.600 0.027 0.000 1.513 81 M HN 0.206 nan 8.290 nan 0.000 0.488 82 G N 1.495 110.323 108.800 0.046 0.000 2.157 82 G HA2 -0.211 3.799 3.960 0.083 0.000 0.248 82 G HA3 -0.211 3.799 3.960 0.083 0.000 0.248 82 G C 0.179 175.117 174.900 0.063 0.000 0.979 82 G CA -0.289 44.843 45.100 0.053 0.000 0.650 82 G HN 0.473 nan 8.290 nan 0.000 0.529 83 I N 1.964 122.574 120.570 0.067 0.000 2.352 83 I HA 0.271 4.491 4.170 0.083 0.000 0.290 83 I C -1.998 174.193 176.117 0.124 0.000 1.036 83 I CA -2.138 59.207 61.300 0.075 0.000 1.336 83 I CB 1.093 39.129 38.000 0.061 0.000 1.407 83 I HN -0.133 nan 8.210 nan 0.000 0.497 84 P HA 0.162 nan 4.420 nan 0.000 0.276 84 P C -0.672 176.758 177.300 0.217 0.000 1.235 84 P CA -0.087 63.199 63.100 0.310 0.000 0.772 84 P CB 0.909 32.727 31.700 0.197 0.000 0.871 85 V N 4.326 124.352 119.914 0.188 0.000 2.715 85 V HA 0.671 4.841 4.120 0.083 0.000 0.310 85 V C 0.494 176.675 176.094 0.146 0.000 1.054 85 V CA -0.729 61.634 62.300 0.105 0.000 0.928 85 V CB 2.026 33.858 31.823 0.016 0.000 1.007 85 V HN 0.492 nan 8.190 nan 0.000 0.437 86 V N 0.473 120.472 119.914 0.141 0.000 3.159 86 V HA 0.980 5.150 4.120 0.083 0.000 0.308 86 V C -0.396 175.789 176.094 0.151 0.000 1.190 86 V CA -0.470 61.923 62.300 0.155 0.000 1.037 86 V CB 2.241 34.154 31.823 0.150 0.000 1.060 86 V HN 0.997 nan 8.190 nan 0.000 0.437 87 T N 1.314 115.978 114.554 0.184 0.000 2.863 87 T HA 0.828 5.228 4.350 0.083 0.000 0.285 87 T C -0.529 174.270 174.700 0.166 0.000 1.009 87 T CA -0.632 61.607 62.100 0.232 0.000 0.989 87 T CB 1.512 70.588 68.868 0.347 0.000 1.004 87 T HN 1.662 nan 8.240 nan 0.000 0.455 88 L N 0.135 121.474 121.223 0.194 0.000 2.333 88 L HA 0.835 5.225 4.340 0.083 0.000 0.263 88 L C 0.421 177.476 176.870 0.308 0.000 1.014 88 L CA -0.916 53.989 54.840 0.109 0.000 0.820 88 L CB 1.460 43.610 42.059 0.152 0.000 1.352 88 L HN 0.852 nan 8.230 nan 0.000 0.421 89 D N 0.202 120.752 120.400 0.250 0.000 3.958 89 D HA -0.256 4.434 4.640 0.083 0.000 0.210 89 D C 0.275 176.852 176.300 0.462 0.000 1.329 89 D CA 2.762 56.984 54.000 0.371 0.000 2.355 89 D CB -0.846 40.248 40.800 0.489 0.000 1.233 89 D HN 1.266 nan 8.370 nan 0.000 0.407 90 T N -1.511 113.333 114.554 0.483 0.000 2.881 90 T HA 0.555 4.955 4.350 0.083 0.000 0.290 90 T C -0.956 173.935 174.700 0.317 0.000 1.000 90 T CA -0.653 61.652 62.100 0.341 0.000 0.978 90 T CB 2.161 71.156 68.868 0.212 0.000 0.997 90 T HN 0.218 nan 8.240 nan 0.000 0.443 91 D N 0.981 121.385 120.400 0.006 0.000 2.253 91 D HA 0.475 5.165 4.640 0.083 0.000 0.249 91 D C -0.589 175.689 176.300 -0.036 0.000 1.049 91 D CA -0.335 53.576 54.000 -0.148 0.000 0.929 91 D CB 1.938 42.260 40.800 -0.796 0.000 1.176 91 D HN 0.589 nan 8.370 nan 0.000 0.437 92 S N 2.432 118.141 115.700 0.015 0.000 2.252 92 S HA 0.392 4.912 4.470 0.083 0.000 0.187 92 S C -2.134 172.468 174.600 0.003 0.000 1.587 92 S CA -1.293 56.913 58.200 0.011 0.000 1.215 92 S CB 0.909 64.131 63.200 0.036 0.000 1.085 92 S HN 0.258 nan 8.310 nan 0.000 0.466 93 P HA 0.015 nan 4.420 nan 0.000 0.222 93 P C 0.124 177.422 177.300 -0.003 0.000 1.147 93 P CA 0.998 64.087 63.100 -0.018 0.000 0.790 93 P CB 0.094 31.769 31.700 -0.041 0.000 0.780 94 D N -1.758 118.638 120.400 -0.006 0.000 2.463 94 D HA 0.055 4.745 4.640 0.083 0.000 0.224 94 D C 1.167 177.463 176.300 -0.007 0.000 1.174 94 D CA 0.361 54.358 54.000 -0.005 0.000 0.829 94 D CB 0.102 40.898 40.800 -0.007 0.000 0.993 94 D HN 0.234 nan 8.370 nan 0.000 0.497 95 S N -0.954 114.742 115.700 -0.007 0.000 2.517 95 S HA 0.296 4.816 4.470 0.083 0.000 0.214 95 S C 1.722 176.298 174.600 -0.040 0.000 0.991 95 S CA 0.643 58.835 58.200 -0.014 0.000 0.906 95 S CB 0.706 63.906 63.200 -0.001 0.000 0.789 95 S HN 0.249 nan 8.310 nan 0.000 0.513 96 G N 1.973 110.741 108.800 -0.054 0.000 2.213 96 G HA2 -0.267 3.743 3.960 0.083 0.000 0.226 96 G HA3 -0.267 3.743 3.960 0.083 0.000 0.226 96 G C 0.143 174.905 174.900 -0.231 0.000 0.992 96 G CA -0.179 44.850 45.100 -0.118 0.000 0.632 96 G HN 0.951 nan 8.290 nan 0.000 0.511 97 R N 0.021 120.441 120.500 -0.133 0.000 2.583 97 R HA 0.388 4.777 4.340 0.083 0.000 0.274 97 R C 0.853 177.120 176.300 -0.055 0.000 0.998 97 R CA 0.394 56.426 56.100 -0.112 0.000 1.081 97 R CB -0.066 30.255 30.300 0.036 0.000 0.940 97 R HN 0.346 nan 8.270 nan 0.000 0.413 98 Y N 1.819 122.184 120.300 0.109 0.000 2.263 98 Y HA 0.091 4.691 4.550 0.083 0.000 0.292 98 Y C 0.427 176.435 175.900 0.179 0.000 1.130 98 Y CA 0.507 58.681 58.100 0.122 0.000 1.179 98 Y CB 0.721 39.219 38.460 0.063 0.000 0.998 98 Y HN 0.270 nan 8.280 nan 0.000 0.532 99 V N -1.293 118.808 119.914 0.312 0.000 2.851 99 V HA 0.181 4.351 4.120 0.083 0.000 0.307 99 V C -1.610 174.642 176.094 0.264 0.000 1.129 99 V CA -1.456 61.013 62.300 0.282 0.000 0.932 99 V CB 2.001 33.951 31.823 0.210 0.000 1.024 99 V HN 0.007 nan 8.190 nan 0.000 0.426 100 Y N 4.859 125.252 120.300 0.155 0.000 2.342 100 Y HA 0.807 5.404 4.550 0.079 0.000 0.334 100 Y C -0.541 175.439 175.900 0.134 0.000 1.067 100 Y CA -0.650 57.529 58.100 0.133 0.000 1.128 100 Y CB 1.442 39.971 38.460 0.115 0.000 1.200 100 Y HN 0.566 nan 8.280 nan 0.000 0.464 101 I N 6.459 126.554 120.570 -0.791 0.000 2.468 101 I HA 0.706 4.926 4.170 0.083 0.000 0.285 101 I C -0.066 175.612 176.117 -0.732 0.000 1.039 101 I CA -0.451 60.524 61.300 -0.541 0.000 1.074 101 I CB 1.559 39.451 38.000 -0.181 0.000 1.228 101 I HN 0.852 nan 8.210 nan 0.000 0.436 102 G N 3.003 111.515 108.800 -0.480 0.000 2.320 102 G HA2 0.274 4.284 3.960 0.083 0.000 0.296 102 G HA3 0.274 4.284 3.960 0.083 0.000 0.296 102 G C -1.167 173.802 174.900 0.116 0.000 1.306 102 G CA -0.674 44.343 45.100 -0.138 0.000 0.836 102 G HN 0.294 nan 8.290 nan 0.000 0.517 103 T N 1.452 116.128 114.554 0.203 0.000 2.888 103 T HA 0.309 4.709 4.350 0.083 0.000 0.301 103 T C -0.215 174.643 174.700 0.263 0.000 1.001 103 T CA 0.252 62.481 62.100 0.215 0.000 1.147 103 T CB 1.071 70.076 68.868 0.228 0.000 0.931 103 T HN 0.446 nan 8.240 nan 0.000 0.541 104 D N 2.719 123.258 120.400 0.233 0.000 2.352 104 D HA 0.093 4.783 4.640 0.083 0.000 0.245 104 D C 0.891 177.349 176.300 0.263 0.000 1.224 104 D CA -0.287 53.859 54.000 0.244 0.000 0.879 104 D CB 0.377 41.304 40.800 0.212 0.000 1.057 104 D HN 0.325 nan 8.370 nan 0.000 0.491 105 N N 3.046 121.907 118.700 0.269 0.000 2.142 105 N HA -0.205 4.585 4.740 0.083 0.000 0.186 105 N C 1.535 177.220 175.510 0.292 0.000 1.023 105 N CA 0.696 53.915 53.050 0.283 0.000 0.852 105 N CB -0.317 38.304 38.487 0.222 0.000 0.998 105 N HN 0.574 nan 8.380 nan 0.000 0.424 106 Y N 2.437 122.844 120.300 0.179 0.000 2.053 106 Y HA -0.265 4.337 4.550 0.087 0.000 0.277 106 Y C 2.524 178.556 175.900 0.220 0.000 1.159 106 Y CA 1.839 60.047 58.100 0.181 0.000 1.125 106 Y CB -0.244 38.294 38.460 0.130 0.000 0.969 106 Y HN 0.001 nan 8.280 nan 0.000 0.492 107 Q N 0.314 120.305 119.800 0.318 0.000 2.061 107 Q HA -0.207 4.183 4.340 0.083 0.000 0.204 107 Q C 2.576 178.677 176.000 0.169 0.000 0.984 107 Q CA 1.548 57.478 55.803 0.211 0.000 0.846 107 Q CB -1.065 27.794 28.738 0.202 0.000 0.902 107 Q HN 0.653 nan 8.270 nan 0.000 0.421 108 A N 0.841 123.789 122.820 0.212 0.000 1.859 108 A HA -0.176 4.194 4.320 0.083 0.000 0.217 108 A C 2.378 180.138 177.584 0.293 0.000 1.198 108 A CA 2.252 54.427 52.037 0.230 0.000 0.629 108 A CB -1.436 17.764 19.000 0.334 0.000 0.830 108 A HN 0.473 nan 8.150 nan 0.000 0.446 109 G N -1.852 107.177 108.800 0.381 0.000 2.513 109 G HA2 -0.361 3.649 3.960 0.083 0.000 0.219 109 G HA3 -0.361 3.649 3.960 0.083 0.000 0.219 109 G C 1.551 176.518 174.900 0.112 0.000 1.160 109 G CA 1.519 46.820 45.100 0.335 0.000 0.767 109 G HN 0.582 nan 8.290 nan 0.000 0.571 110 Y N 1.879 122.083 120.300 -0.159 0.000 2.097 110 Y HA -0.206 4.393 4.550 0.082 0.000 0.282 110 Y C 3.311 179.144 175.900 -0.112 0.000 1.152 110 Y CA 2.414 60.386 58.100 -0.214 0.000 1.136 110 Y CB -0.605 37.701 38.460 -0.257 0.000 0.975 110 Y HN 0.242 nan 8.280 nan 0.000 0.498 111 T N 0.409 115.068 114.554 0.175 0.000 2.653 111 T HA -0.349 4.051 4.350 0.083 0.000 0.268 111 T C 2.053 176.758 174.700 0.009 0.000 1.035 111 T CA 1.820 63.976 62.100 0.092 0.000 1.154 111 T CB -0.986 67.923 68.868 0.067 0.000 0.862 111 T HN 0.509 nan 8.240 nan 0.000 0.441 112 A N 1.367 124.214 122.820 0.046 0.000 1.933 112 A HA 0.125 4.495 4.320 0.083 0.000 0.218 112 A C 2.634 180.193 177.584 -0.042 0.000 1.175 112 A CA 1.885 53.971 52.037 0.083 0.000 0.628 112 A CB -1.398 17.788 19.000 0.310 0.000 0.814 112 A HN 0.536 nan 8.150 nan 0.000 0.444 113 G N 0.142 108.787 108.800 -0.258 0.000 2.453 113 G HA2 -0.189 3.821 3.960 0.083 0.000 0.215 113 G HA3 -0.189 3.821 3.960 0.083 0.000 0.215 113 G C 1.534 176.141 174.900 -0.488 0.000 1.201 113 G CA 1.073 45.748 45.100 -0.709 0.000 0.784 113 G HN 0.445 nan 8.290 nan 0.000 0.545 114 L N -0.149 120.858 121.223 -0.360 0.000 2.079 114 L HA -0.111 4.279 4.340 0.083 0.000 0.210 114 L C 2.791 179.575 176.870 -0.143 0.000 1.081 114 L CA 0.485 55.192 54.840 -0.223 0.000 0.752 114 L CB -0.513 41.488 42.059 -0.096 0.000 0.896 114 L HN 0.111 nan 8.230 nan 0.000 0.433 115 I N -0.619 119.890 120.570 -0.101 0.000 2.127 115 I HA -0.312 3.908 4.170 0.083 0.000 0.241 115 I C 2.533 178.619 176.117 -0.051 0.000 1.075 115 I CA 1.584 62.855 61.300 -0.050 0.000 1.334 115 I CB -0.422 37.571 38.000 -0.012 0.000 1.040 115 I HN 0.228 nan 8.210 nan 0.000 0.405 116 M N 0.512 120.072 119.600 -0.065 0.000 2.065 116 M HA -0.268 4.262 4.480 0.083 0.000 0.259 116 M C 2.283 178.525 176.300 -0.097 0.000 1.069 116 M CA 1.918 57.194 55.300 -0.041 0.000 1.110 116 M CB -0.545 32.051 32.600 -0.007 0.000 1.328 116 M HN 0.090 nan 8.290 nan 0.000 0.405 117 K N -0.496 119.795 120.400 -0.182 0.000 2.089 117 K HA -0.277 4.093 4.320 0.083 0.000 0.210 117 K C 2.062 178.604 176.600 -0.096 0.000 1.048 117 K CA 2.211 58.401 56.287 -0.163 0.000 0.926 117 K CB -0.262 32.116 32.500 -0.203 0.000 0.714 117 K HN 0.586 nan 8.250 nan 0.000 0.448 118 E N -0.125 120.028 120.200 -0.078 0.000 2.072 118 E HA -0.140 4.260 4.350 0.083 0.000 0.190 118 E C 1.978 178.558 176.600 -0.034 0.000 0.982 118 E CA 0.735 57.105 56.400 -0.049 0.000 0.803 118 E CB 0.086 29.763 29.700 -0.039 0.000 0.755 118 E HN 0.183 nan 8.360 nan 0.000 0.453 119 L N 0.373 121.580 121.223 -0.027 0.000 2.046 119 L HA -0.171 4.219 4.340 0.083 0.000 0.208 119 L C 2.085 178.946 176.870 -0.015 0.000 1.077 119 L CA 1.240 56.073 54.840 -0.011 0.000 0.747 119 L CB -0.197 41.866 42.059 0.006 0.000 0.896 119 L HN 0.199 nan 8.230 nan 0.000 0.432 120 L N -0.963 120.244 121.223 -0.025 0.000 2.558 120 L HA 0.196 4.586 4.340 0.083 0.000 0.225 120 L C 1.306 178.156 176.870 -0.034 0.000 1.128 120 L CA 0.461 55.284 54.840 -0.029 0.000 0.868 120 L CB -0.632 41.407 42.059 -0.035 0.000 1.006 120 L HN 0.491 nan 8.230 nan 0.000 0.454 121 G N 0.305 109.083 108.800 -0.036 0.000 2.221 121 G HA2 -0.226 3.784 3.960 0.083 0.000 0.265 121 G HA3 -0.226 3.784 3.960 0.083 0.000 0.265 121 G C 0.989 175.863 174.900 -0.042 0.000 1.041 121 G CA 0.347 45.426 45.100 -0.035 0.000 0.807 121 G HN 0.631 nan 8.290 nan 0.000 0.502 122 G N -1.610 107.156 108.800 -0.057 0.000 2.212 122 G HA2 -0.264 3.746 3.960 0.083 0.000 0.266 122 G HA3 -0.264 3.746 3.960 0.083 0.000 0.266 122 G C 0.252 175.116 174.900 -0.060 0.000 0.978 122 G CA 1.367 46.428 45.100 -0.065 0.000 0.632 122 G HN 1.269 nan 8.290 nan 0.000 0.537 123 K N -0.196 120.174 120.400 -0.051 0.000 2.397 123 K HA 0.682 5.052 4.320 0.083 0.000 0.253 123 K C 0.231 176.804 176.600 -0.045 0.000 0.932 123 K CA -0.012 56.248 56.287 -0.045 0.000 0.795 123 K CB 2.273 34.752 32.500 -0.035 0.000 1.159 123 K HN 1.108 nan 8.250 nan 0.000 0.424 124 G N 1.574 110.346 108.800 -0.047 0.000 2.336 124 G HA2 0.122 4.132 3.960 0.083 0.000 0.300 124 G HA3 0.122 4.132 3.960 0.083 0.000 0.300 124 G C -1.831 173.034 174.900 -0.058 0.000 1.375 124 G CA -1.012 44.059 45.100 -0.049 0.000 0.885 124 G HN 0.329 nan 8.290 nan 0.000 0.599 125 K N -0.375 119.980 120.400 -0.075 0.000 2.244 125 K HA 0.712 5.082 4.320 0.083 0.000 0.260 125 K C -0.848 175.676 176.600 -0.126 0.000 0.951 125 K CA -0.722 55.501 56.287 -0.107 0.000 0.826 125 K CB 2.478 34.893 32.500 -0.141 0.000 1.108 125 K HN 0.333 nan 8.250 nan 0.000 0.433 126 V N 3.346 123.195 119.914 -0.107 0.000 2.656 126 V HA 0.375 4.545 4.120 0.083 0.000 0.307 126 V C -0.636 175.389 176.094 -0.115 0.000 1.051 126 V CA -0.930 61.320 62.300 -0.084 0.000 0.893 126 V CB 2.074 33.940 31.823 0.071 0.000 0.999 126 V HN 0.448 nan 8.190 nan 0.000 0.426 127 V N 5.691 125.508 119.914 -0.162 0.000 2.483 127 V HA 0.532 4.702 4.120 0.083 0.000 0.295 127 V C -0.174 175.990 176.094 0.117 0.000 1.035 127 V CA -0.514 61.765 62.300 -0.035 0.000 0.896 127 V CB 1.958 33.776 31.823 -0.009 0.000 0.986 127 V HN 0.639 nan 8.190 nan 0.000 0.447 128 I N 3.160 123.780 120.570 0.084 0.000 2.377 128 I HA 0.581 4.801 4.170 0.083 0.000 0.293 128 I C 0.657 176.760 176.117 -0.023 0.000 0.987 128 I CA -0.277 61.038 61.300 0.025 0.000 1.185 128 I CB 1.816 39.811 38.000 -0.008 0.000 1.341 128 I HN 0.735 nan 8.210 nan 0.000 0.455 129 G N 3.382 112.104 108.800 -0.130 0.000 2.437 129 G HA2 0.529 4.539 3.960 0.083 0.000 0.315 129 G HA3 0.529 4.539 3.960 0.083 0.000 0.315 129 G C -0.682 174.041 174.900 -0.295 0.000 1.210 129 G CA -0.222 44.769 45.100 -0.181 0.000 0.943 129 G HN 0.526 nan 8.290 nan 0.000 0.471 130 T N 0.032 114.417 114.554 -0.282 0.000 2.864 130 T HA 0.651 5.051 4.350 0.083 0.000 0.289 130 T C 1.123 175.627 174.700 -0.326 0.000 1.082 130 T CA 0.298 62.151 62.100 -0.411 0.000 1.009 130 T CB 1.720 70.315 68.868 -0.455 0.000 1.234 130 T HN 0.560 nan 8.240 nan 0.000 0.526 131 G N 0.297 108.841 108.800 -0.428 0.000 3.044 131 G HA2 0.413 4.423 3.960 0.083 0.000 0.223 131 G HA3 0.413 4.423 3.960 0.083 0.000 0.223 131 G C 0.248 175.119 174.900 -0.048 0.000 1.123 131 G CA 0.314 45.338 45.100 -0.127 0.000 0.765 131 G HN 0.831 nan 8.290 nan 0.000 0.546 132 S N -1.029 114.584 115.700 -0.146 0.000 2.556 132 S HA 0.578 5.098 4.470 0.083 0.000 0.271 132 S C -0.382 174.166 174.600 -0.086 0.000 1.135 132 S CA -0.633 57.543 58.200 -0.040 0.000 0.858 132 S CB 1.462 64.718 63.200 0.093 0.000 1.114 132 S HN -0.020 nan 8.310 nan 0.000 0.468 133 L N 2.846 124.043 121.223 -0.042 0.000 3.016 133 L HA 0.249 4.639 4.340 0.083 0.000 0.267 133 L C 1.513 178.376 176.870 -0.011 0.000 1.182 133 L CA 0.334 55.151 54.840 -0.038 0.000 0.997 133 L CB 0.543 42.581 42.059 -0.034 0.000 1.354 133 L HN 0.901 nan 8.230 nan 0.000 0.569 134 T N -3.678 110.877 114.554 0.002 0.000 3.026 134 T HA 0.303 4.703 4.350 0.083 0.000 0.245 134 T C 1.031 175.747 174.700 0.026 0.000 1.004 134 T CA 0.345 62.453 62.100 0.013 0.000 1.069 134 T CB 0.139 69.015 68.868 0.014 0.000 1.005 134 T HN 0.080 nan 8.240 nan 0.000 0.472 135 A N 1.800 124.646 122.820 0.044 0.000 2.540 135 A HA 0.502 4.872 4.320 0.083 0.000 0.239 135 A C 1.486 179.107 177.584 0.062 0.000 1.061 135 A CA -0.165 51.912 52.037 0.068 0.000 0.758 135 A CB -0.152 18.926 19.000 0.131 0.000 0.991 135 A HN 0.461 nan 8.150 nan 0.000 0.502 136 M N 1.824 121.459 119.600 0.059 0.000 2.086 136 M HA -0.207 4.323 4.480 0.083 0.000 0.261 136 M C 2.196 178.543 176.300 0.080 0.000 1.067 136 M CA 2.194 57.530 55.300 0.059 0.000 1.116 136 M CB -0.427 32.201 32.600 0.046 0.000 1.348 136 M HN 1.014 nan 8.290 nan 0.000 0.407 137 N N -0.508 118.251 118.700 0.099 0.000 2.104 137 N HA -0.183 4.607 4.740 0.083 0.000 0.190 137 N C 1.628 177.183 175.510 0.076 0.000 1.024 137 N CA 2.182 55.302 53.050 0.117 0.000 0.853 137 N CB -1.047 37.527 38.487 0.144 0.000 1.008 137 N HN 0.271 nan 8.380 nan 0.000 0.424 138 S N -0.004 115.733 115.700 0.061 0.000 2.368 138 S HA 0.112 4.632 4.470 0.083 0.000 0.224 138 S C 1.911 176.473 174.600 -0.063 0.000 1.029 138 S CA 0.446 58.578 58.200 -0.114 0.000 0.988 138 S CB -0.406 62.669 63.200 -0.209 0.000 0.838 138 S HN 0.350 nan 8.310 nan 0.000 0.462 139 L N 0.893 122.118 121.223 0.004 0.000 2.056 139 L HA -0.116 4.274 4.340 0.083 0.000 0.207 139 L C 2.871 179.795 176.870 0.089 0.000 1.078 139 L CA 1.415 56.278 54.840 0.037 0.000 0.749 139 L CB -0.463 41.624 42.059 0.047 0.000 0.901 139 L HN 0.412 nan 8.230 nan 0.000 0.433 140 Q N -0.552 119.317 119.800 0.116 0.000 2.123 140 Q HA -0.150 4.240 4.340 0.083 0.000 0.199 140 Q C 2.316 178.423 176.000 0.178 0.000 0.966 140 Q CA 1.068 56.992 55.803 0.201 0.000 0.845 140 Q CB -0.031 28.838 28.738 0.218 0.000 0.907 140 Q HN 0.435 nan 8.270 nan 0.000 0.439 141 R N 0.206 120.773 120.500 0.111 0.000 2.120 141 R HA -0.073 4.317 4.340 0.083 0.000 0.234 141 R C 2.089 178.502 176.300 0.188 0.000 1.123 141 R CA 1.058 57.231 56.100 0.122 0.000 0.975 141 R CB -0.152 30.068 30.300 -0.134 0.000 0.866 141 R HN 0.284 nan 8.270 nan 0.000 0.446 142 I N 0.042 120.695 120.570 0.138 0.000 2.400 142 I HA -0.186 4.033 4.170 0.083 0.000 0.248 142 I C 2.474 178.685 176.117 0.155 0.000 1.109 142 I CA 0.726 62.126 61.300 0.167 0.000 1.425 142 I CB -0.088 37.967 38.000 0.091 0.000 1.094 142 I HN 0.076 nan 8.210 nan 0.000 0.425 143 Q N 1.362 121.253 119.800 0.152 0.000 2.061 143 Q HA -0.160 4.230 4.340 0.083 0.000 0.204 143 Q C 2.105 178.178 176.000 0.122 0.000 0.984 143 Q CA 2.346 58.266 55.803 0.195 0.000 0.846 143 Q CB -0.872 28.052 28.738 0.309 0.000 0.902 143 Q HN 0.485 nan 8.270 nan 0.000 0.421 144 G N -0.483 108.258 108.800 -0.098 0.000 2.480 144 G HA2 -0.310 3.700 3.960 0.083 0.000 0.216 144 G HA3 -0.310 3.700 3.960 0.083 0.000 0.216 144 G C 1.346 176.098 174.900 -0.247 0.000 1.200 144 G CA 0.778 45.572 45.100 -0.509 0.000 0.782 144 G HN 0.460 nan 8.290 nan 0.000 0.554 145 F N 1.542 121.324 119.950 -0.280 0.000 2.063 145 F HA -0.134 4.450 4.527 0.096 0.000 0.298 145 F C 2.787 178.399 175.800 -0.314 0.000 1.109 145 F CA 2.329 60.092 58.000 -0.395 0.000 1.212 145 F CB -0.112 38.541 39.000 -0.579 0.000 0.973 145 F HN 0.054 nan 8.300 nan 0.000 0.480 146 K N -0.085 120.327 120.400 0.019 0.000 2.032 146 K HA -0.216 4.154 4.320 0.083 0.000 0.209 146 K C 1.708 178.230 176.600 -0.130 0.000 1.048 146 K CA 1.870 58.147 56.287 -0.018 0.000 0.927 146 K CB -0.390 32.154 32.500 0.073 0.000 0.712 146 K HN 0.283 nan 8.250 nan 0.000 0.441 147 D N 0.212 120.561 120.400 -0.084 0.000 2.178 147 D HA -0.124 4.566 4.640 0.083 0.000 0.201 147 D C 1.642 177.798 176.300 -0.240 0.000 0.980 147 D CA 1.105 55.087 54.000 -0.030 0.000 0.842 147 D CB -0.119 40.818 40.800 0.229 0.000 0.948 147 D HN 0.241 nan 8.370 nan 0.000 0.472 148 A N 0.790 123.240 122.820 -0.617 0.000 2.014 148 A HA -0.025 4.345 4.320 0.083 0.000 0.218 148 A C 2.126 179.377 177.584 -0.556 0.000 1.163 148 A CA 0.716 52.196 52.037 -0.929 0.000 0.652 148 A CB -0.537 17.717 19.000 -1.243 0.000 0.808 148 A HN 0.423 nan 8.150 nan 0.000 0.449 149 I N -5.167 115.104 120.570 -0.499 0.000 3.956 149 I HA 0.221 4.441 4.170 0.083 0.000 0.333 149 I C 1.616 177.601 176.117 -0.220 0.000 1.302 149 I CA 0.131 61.205 61.300 -0.377 0.000 1.122 149 I CB 0.022 37.745 38.000 -0.461 0.000 1.013 149 I HN 0.014 nan 8.210 nan 0.000 0.405 150 K N 2.545 122.840 120.400 -0.176 0.000 2.032 150 K HA -0.247 4.123 4.320 0.083 0.000 0.218 150 K C 1.403 177.959 176.600 -0.074 0.000 1.054 150 K CA 2.626 58.857 56.287 -0.094 0.000 0.941 150 K CB -0.293 32.177 32.500 -0.050 0.000 0.720 150 K HN 0.645 nan 8.250 nan 0.000 0.449 151 D N 0.192 120.549 120.400 -0.071 0.000 2.371 151 D HA -0.061 4.628 4.640 0.083 0.000 0.234 151 D C 0.469 176.733 176.300 -0.059 0.000 1.049 151 D CA 0.139 54.109 54.000 -0.050 0.000 0.907 151 D CB -0.077 40.703 40.800 -0.035 0.000 0.891 151 D HN 0.099 nan 8.370 nan 0.000 0.531 152 S N -0.736 114.915 115.700 -0.081 0.000 2.704 152 S HA 0.314 4.834 4.470 0.083 0.000 0.305 152 S C 0.660 175.219 174.600 -0.067 0.000 1.107 152 S CA -0.842 57.311 58.200 -0.078 0.000 0.993 152 S CB 1.883 65.020 63.200 -0.105 0.000 1.110 152 S HN 0.000 nan 8.310 nan 0.000 0.534 153 E N 0.065 120.230 120.200 -0.058 0.000 2.511 153 E HA 0.156 4.556 4.350 0.083 0.000 0.196 153 E C -0.102 176.465 176.600 -0.055 0.000 1.066 153 E CA 0.078 56.449 56.400 -0.049 0.000 0.871 153 E CB -0.273 29.403 29.700 -0.040 0.000 0.863 153 E HN 0.544 nan 8.360 nan 0.000 0.520 154 I N 2.066 122.594 120.570 -0.071 0.000 2.752 154 I HA -0.054 4.166 4.170 0.083 0.000 0.287 154 I C 0.517 176.599 176.117 -0.058 0.000 1.188 154 I CA 0.636 61.893 61.300 -0.072 0.000 1.427 154 I CB 0.413 38.352 38.000 -0.101 0.000 1.365 154 I HN 0.044 nan 8.210 nan 0.000 0.585 155 E N 6.952 127.125 120.200 -0.045 0.000 2.246 155 E HA 0.402 4.802 4.350 0.083 0.000 0.266 155 E C -1.245 175.337 176.600 -0.030 0.000 0.880 155 E CA -0.738 55.639 56.400 -0.037 0.000 0.762 155 E CB 1.505 31.177 29.700 -0.046 0.000 1.180 155 E HN 0.470 nan 8.360 nan 0.000 0.416 156 I N 5.564 126.133 120.570 -0.002 0.000 2.379 156 I HA 0.039 4.259 4.170 0.083 0.000 0.290 156 I C 1.278 177.371 176.117 -0.039 0.000 1.063 156 I CA -0.189 61.115 61.300 0.007 0.000 1.351 156 I CB 1.190 39.226 38.000 0.060 0.000 1.410 156 I HN 0.543 nan 8.210 nan 0.000 0.505 157 V N 1.195 121.047 119.914 -0.104 0.000 3.590 157 V HA 0.334 4.504 4.120 0.083 0.000 0.265 157 V C 0.392 176.441 176.094 -0.075 0.000 1.239 157 V CA 0.581 62.791 62.300 -0.150 0.000 1.117 157 V CB -0.271 31.317 31.823 -0.391 0.000 0.818 157 V HN 0.671 nan 8.190 nan 0.000 0.451 158 D N -0.520 119.859 120.400 -0.035 0.000 2.648 158 D HA 0.518 5.208 4.640 0.083 0.000 0.244 158 D C -1.427 174.889 176.300 0.027 0.000 1.244 158 D CA -0.387 53.630 54.000 0.029 0.000 0.772 158 D CB 2.845 43.704 40.800 0.098 0.000 1.379 158 D HN 0.106 nan 8.370 nan 0.000 0.428 159 I N 2.196 122.781 120.570 0.025 0.000 2.583 159 I HA 0.205 4.425 4.170 0.083 0.000 0.276 159 I C -0.456 175.655 176.117 -0.009 0.000 1.089 159 I CA -0.404 60.898 61.300 0.003 0.000 1.103 159 I CB 1.237 39.233 38.000 -0.005 0.000 1.209 159 I HN 0.063 nan 8.210 nan 0.000 0.484 160 L N 4.920 126.137 121.223 -0.009 0.000 2.315 160 L HA 0.293 4.683 4.340 0.083 0.000 0.283 160 L C 0.321 177.151 176.870 -0.066 0.000 1.089 160 L CA -0.118 54.709 54.840 -0.022 0.000 0.833 160 L CB 0.177 42.234 42.059 -0.003 0.000 1.170 160 L HN 0.489 nan 8.230 nan 0.000 0.442 161 N N 2.451 121.115 118.700 -0.061 0.000 2.527 161 N HA 0.086 4.876 4.740 0.083 0.000 0.236 161 N C 0.048 175.512 175.510 -0.077 0.000 0.999 161 N CA -0.637 52.365 53.050 -0.079 0.000 0.935 161 N CB 0.911 39.360 38.487 -0.063 0.000 1.132 161 N HN 0.534 nan 8.380 nan 0.000 0.511 162 D N 1.061 121.401 120.400 -0.100 0.000 2.325 162 D HA 0.075 4.765 4.640 0.083 0.000 0.225 162 D C -0.043 176.193 176.300 -0.106 0.000 1.096 162 D CA -0.323 53.614 54.000 -0.104 0.000 0.844 162 D CB -0.703 40.018 40.800 -0.132 0.000 0.925 162 D HN 0.367 nan 8.370 nan 0.000 0.513 163 C N 1.991 121.240 119.300 -0.084 0.000 3.563 163 C HA -0.181 4.329 4.460 0.083 0.000 0.284 163 C C 0.298 175.239 174.990 -0.082 0.000 1.356 163 C CA 0.267 59.248 59.018 -0.062 0.000 2.166 163 C CB -2.440 25.271 27.740 -0.049 0.000 1.399 163 C HN 0.621 nan 8.230 nan 0.000 0.583 164 E N -0.939 119.203 120.200 -0.097 0.000 2.320 164 E HA -0.221 4.179 4.350 0.083 0.000 0.234 164 E C -0.259 176.148 176.600 -0.321 0.000 1.183 164 E CA 1.554 57.857 56.400 -0.162 0.000 0.713 164 E CB -0.668 29.003 29.700 -0.048 0.000 1.226 164 E HN 0.950 nan 8.360 nan 0.000 0.382 165 D N -1.025 119.148 120.400 -0.378 0.000 2.616 165 D HA 0.268 4.958 4.640 0.083 0.000 0.238 165 D C 1.082 177.173 176.300 -0.348 0.000 1.354 165 D CA 0.300 54.097 54.000 -0.338 0.000 0.970 165 D CB 1.089 41.787 40.800 -0.171 0.000 1.369 165 D HN 0.053 nan 8.370 nan 0.000 0.585 166 G N 2.492 111.064 108.800 -0.382 0.000 2.408 166 G HA2 -0.162 3.848 3.960 0.083 0.000 0.217 166 G HA3 -0.162 3.848 3.960 0.083 0.000 0.217 166 G C 1.399 176.253 174.900 -0.077 0.000 1.150 166 G CA 1.156 46.158 45.100 -0.164 0.000 0.776 166 G HN 0.574 nan 8.290 nan 0.000 0.542 167 A N 1.159 123.941 122.820 -0.062 0.000 1.859 167 A HA -0.138 4.232 4.320 0.083 0.000 0.217 167 A C 2.422 179.972 177.584 -0.057 0.000 1.198 167 A CA 2.027 54.040 52.037 -0.041 0.000 0.629 167 A CB -0.549 18.431 19.000 -0.032 0.000 0.830 167 A HN 0.361 nan 8.150 nan 0.000 0.446 168 R N -0.725 119.729 120.500 -0.076 0.000 2.097 168 R HA -0.134 4.256 4.340 0.083 0.000 0.236 168 R C 2.551 178.800 176.300 -0.084 0.000 1.135 168 R CA 1.508 57.562 56.100 -0.075 0.000 0.934 168 R CB -0.700 29.550 30.300 -0.084 0.000 0.846 168 R HN 0.540 nan 8.270 nan 0.000 0.431 169 A N 0.654 123.407 122.820 -0.111 0.000 1.909 169 A HA -0.250 4.120 4.320 0.083 0.000 0.221 169 A C 2.387 179.899 177.584 -0.121 0.000 1.223 169 A CA 2.339 54.303 52.037 -0.122 0.000 0.658 169 A CB -1.041 17.883 19.000 -0.128 0.000 0.831 169 A HN 0.181 nan 8.150 nan 0.000 0.462 170 V N -0.353 119.506 119.914 -0.092 0.000 2.287 170 V HA -0.263 3.907 4.120 0.083 0.000 0.248 170 V C 2.790 178.841 176.094 -0.071 0.000 1.053 170 V CA 2.473 64.723 62.300 -0.083 0.000 1.027 170 V CB -0.998 30.799 31.823 -0.044 0.000 0.646 170 V HN 0.598 nan 8.190 nan 0.000 0.447 171 S N 0.008 115.677 115.700 -0.053 0.000 2.356 171 S HA -0.110 4.410 4.470 0.083 0.000 0.223 171 S C 1.919 176.499 174.600 -0.033 0.000 1.032 171 S CA 1.536 59.714 58.200 -0.036 0.000 1.005 171 S CB -0.389 62.792 63.200 -0.032 0.000 0.867 171 S HN 0.455 nan 8.310 nan 0.000 0.449 172 L N 1.187 122.382 121.223 -0.046 0.000 2.017 172 L HA -0.164 4.226 4.340 0.083 0.000 0.208 172 L C 2.859 179.722 176.870 -0.012 0.000 1.073 172 L CA 1.316 56.138 54.840 -0.030 0.000 0.745 172 L CB -0.842 41.189 42.059 -0.046 0.000 0.894 172 L HN 0.334 nan 8.230 nan 0.000 0.432 173 A N -0.035 122.734 122.820 -0.085 0.000 1.908 173 A HA -0.232 4.138 4.320 0.083 0.000 0.218 173 A C 2.156 179.773 177.584 0.054 0.000 1.181 173 A CA 1.787 53.749 52.037 -0.125 0.000 0.627 173 A CB -0.459 18.277 19.000 -0.440 0.000 0.818 173 A HN 0.487 nan 8.150 nan 0.000 0.445 174 E N -0.269 119.937 120.200 0.009 0.000 2.077 174 E HA -0.103 4.297 4.350 0.083 0.000 0.193 174 E C 2.371 179.000 176.600 0.048 0.000 0.989 174 E CA 0.862 57.283 56.400 0.036 0.000 0.800 174 E CB -0.318 29.386 29.700 0.006 0.000 0.746 174 E HN 0.628 nan 8.360 nan 0.000 0.452 175 A N 1.840 124.679 122.820 0.033 0.000 1.865 175 A HA -0.193 4.177 4.320 0.083 0.000 0.217 175 A C 2.472 180.071 177.584 0.025 0.000 1.191 175 A CA 1.982 54.028 52.037 0.015 0.000 0.623 175 A CB -0.893 18.111 19.000 0.007 0.000 0.826 175 A HN 0.303 nan 8.150 nan 0.000 0.444 176 A N -0.964 121.920 122.820 0.107 0.000 1.917 176 A HA -0.101 4.269 4.320 0.083 0.000 0.219 176 A C 2.091 179.774 177.584 0.165 0.000 1.182 176 A CA 1.883 54.036 52.037 0.193 0.000 0.633 176 A CB -0.610 18.609 19.000 0.365 0.000 0.819 176 A HN 0.450 nan 8.150 nan 0.000 0.448 177 L N 0.274 121.608 121.223 0.185 0.000 2.083 177 L HA -0.152 4.238 4.340 0.083 0.000 0.209 177 L C 2.095 178.995 176.870 0.050 0.000 1.083 177 L CA 1.724 56.645 54.840 0.135 0.000 0.752 177 L CB -0.676 41.477 42.059 0.157 0.000 0.899 177 L HN 0.381 nan 8.230 nan 0.000 0.433 178 N N -0.846 117.863 118.700 0.015 0.000 2.250 178 N HA -0.039 4.751 4.740 0.083 0.000 0.181 178 N C 1.809 177.268 175.510 -0.085 0.000 1.017 178 N CA 1.257 54.293 53.050 -0.023 0.000 0.866 178 N CB -0.136 38.340 38.487 -0.019 0.000 0.985 178 N HN 0.352 nan 8.380 nan 0.000 0.429 179 A N 1.143 123.857 122.820 -0.177 0.000 1.930 179 A HA -0.087 4.283 4.320 0.083 0.000 0.217 179 A C 0.341 177.646 177.584 -0.464 0.000 1.175 179 A CA 1.035 52.847 52.037 -0.375 0.000 0.627 179 A CB -0.323 18.334 19.000 -0.572 0.000 0.815 179 A HN 0.301 nan 8.150 nan 0.000 0.443 180 H N -1.314 117.754 119.070 -0.004 0.000 2.725 180 H HA 0.296 4.901 4.556 0.082 0.000 0.283 180 H C -2.290 173.023 175.328 -0.025 0.000 1.110 180 H CA -1.997 54.038 56.048 -0.022 0.000 1.289 180 H CB 0.935 30.670 29.762 -0.044 0.000 1.400 180 H HN 0.213 nan 8.280 nan 0.000 0.493 181 P HA -0.078 nan 4.420 nan 0.000 0.225 181 P C 0.900 178.217 177.300 0.028 0.000 1.156 181 P CA 0.841 63.962 63.100 0.034 0.000 0.787 181 P CB 0.419 32.131 31.700 0.019 0.000 0.802 182 D N -0.901 119.520 120.400 0.035 0.000 2.395 182 D HA 0.040 4.730 4.640 0.083 0.000 0.226 182 D C 0.411 176.698 176.300 -0.022 0.000 1.146 182 D CA -0.487 53.517 54.000 0.006 0.000 0.830 182 D CB -0.658 40.146 40.800 0.006 0.000 0.958 182 D HN 0.058 nan 8.370 nan 0.000 0.501 183 L N 0.987 122.193 121.223 -0.029 0.000 2.485 183 L HA 0.100 4.490 4.340 0.083 0.000 0.275 183 L C 0.630 177.423 176.870 -0.129 0.000 1.207 183 L CA 0.743 55.513 54.840 -0.117 0.000 0.855 183 L CB 0.709 42.665 42.059 -0.172 0.000 1.114 183 L HN -0.157 nan 8.230 nan 0.000 0.485 184 D N 3.637 123.949 120.400 -0.147 0.000 2.422 184 D HA 0.320 5.010 4.640 0.083 0.000 0.218 184 D C -0.098 176.134 176.300 -0.114 0.000 1.047 184 D CA 0.889 54.828 54.000 -0.102 0.000 0.885 184 D CB 0.692 41.450 40.800 -0.070 0.000 1.035 184 D HN 0.595 nan 8.370 nan 0.000 0.502 185 A N 0.098 122.803 122.820 -0.192 0.000 2.594 185 A HA 0.525 4.895 4.320 0.083 0.000 0.296 185 A C -1.746 175.665 177.584 -0.288 0.000 1.061 185 A CA -0.640 51.311 52.037 -0.144 0.000 0.689 185 A CB 0.837 19.836 19.000 -0.002 0.000 1.280 185 A HN -0.091 nan 8.150 nan 0.000 0.406 186 F N 0.467 120.440 119.950 0.038 0.000 2.432 186 F HA 0.748 5.331 4.527 0.095 0.000 0.329 186 F C -0.266 175.583 175.800 0.082 0.000 1.076 186 F CA -0.547 57.467 58.000 0.024 0.000 1.018 186 F CB 1.844 40.833 39.000 -0.019 0.000 1.201 186 F HN 0.507 nan 8.300 nan 0.000 0.489 187 F N 1.553 121.547 119.950 0.074 0.000 2.536 187 F HA 0.756 5.362 4.527 0.132 0.000 0.322 187 F C -0.464 175.280 175.800 -0.093 0.000 1.144 187 F CA -1.083 56.858 58.000 -0.099 0.000 0.924 187 F CB 1.307 39.998 39.000 -0.515 0.000 1.181 187 F HN 0.464 nan 8.300 nan 0.000 0.438 188 G N 4.417 112.856 108.800 -0.601 0.000 2.416 188 G HA2 0.520 4.530 3.960 0.083 0.000 0.324 188 G HA3 0.520 4.530 3.960 0.083 0.000 0.324 188 G C -0.349 174.118 174.900 -0.722 0.000 1.194 188 G CA -0.631 44.138 45.100 -0.551 0.000 0.922 188 G HN 0.644 nan 8.290 nan 0.000 0.467 189 V N 1.965 121.454 119.914 -0.709 0.000 2.581 189 V HA 0.131 4.301 4.120 0.083 0.000 0.240 189 V C 0.556 176.375 176.094 -0.457 0.000 1.054 189 V CA 0.810 62.626 62.300 -0.806 0.000 1.076 189 V CB -0.542 30.799 31.823 -0.803 0.000 0.748 189 V HN 0.542 nan 8.190 nan 0.000 0.474 190 Y N -0.388 119.758 120.300 -0.257 0.000 2.408 190 Y HA 0.591 5.148 4.550 0.012 0.000 0.324 190 Y C 1.443 177.330 175.900 -0.021 0.000 1.302 190 Y CA -1.215 56.822 58.100 -0.106 0.000 1.384 190 Y CB 0.402 38.861 38.460 -0.002 0.000 1.367 190 Y HN -0.000 nan 8.280 nan 0.000 0.525 191 A N -0.127 122.794 122.820 0.168 0.000 2.015 191 A HA -0.164 4.205 4.320 0.083 0.000 0.219 191 A C 1.706 179.313 177.584 0.039 0.000 1.163 191 A CA 1.120 53.191 52.037 0.057 0.000 0.646 191 A CB -1.070 17.897 19.000 -0.055 0.000 0.806 191 A HN 0.792 nan 8.150 nan 0.000 0.448 192 Y N 0.337 120.667 120.300 0.050 0.000 2.333 192 Y HA -0.197 4.400 4.550 0.078 0.000 0.290 192 Y C 2.264 178.156 175.900 -0.013 0.000 1.144 192 Y CA 1.887 60.002 58.100 0.024 0.000 1.228 192 Y CB -0.431 38.045 38.460 0.028 0.000 0.985 192 Y HN 0.466 nan 8.280 nan 0.000 0.542 193 N N -1.198 117.577 118.700 0.125 0.000 2.220 193 N HA -0.039 4.751 4.740 0.083 0.000 0.182 193 N C 2.199 177.660 175.510 -0.082 0.000 1.023 193 N CA 0.837 53.874 53.050 -0.022 0.000 0.856 193 N CB -0.538 37.880 38.487 -0.115 0.000 0.997 193 N HN 0.289 nan 8.380 nan 0.000 0.429 194 G N 1.651 110.427 108.800 -0.040 0.000 2.446 194 G HA2 -0.171 3.839 3.960 0.083 0.000 0.217 194 G HA3 -0.171 3.839 3.960 0.083 0.000 0.217 194 G C -0.880 173.963 174.900 -0.095 0.000 1.168 194 G CA 0.782 45.852 45.100 -0.050 0.000 0.771 194 G HN 0.312 nan 8.290 nan 0.000 0.551 195 P HA 0.081 nan 4.420 nan 0.000 0.218 195 P C 2.184 179.448 177.300 -0.061 0.000 1.152 195 P CA 1.686 64.822 63.100 0.061 0.000 0.826 195 P CB -0.101 31.749 31.700 0.250 0.000 0.790 196 A N -0.072 122.723 122.820 -0.043 0.000 1.883 196 A HA -0.281 4.089 4.320 0.083 0.000 0.217 196 A C 2.292 179.741 177.584 -0.225 0.000 1.186 196 A CA 1.804 53.787 52.037 -0.090 0.000 0.624 196 A CB -1.506 17.449 19.000 -0.075 0.000 0.822 196 A HN 0.158 nan 8.150 nan 0.000 0.444 197 Q N -0.860 118.746 119.800 -0.323 0.000 2.124 197 Q HA -0.072 4.317 4.340 0.083 0.000 0.202 197 Q C 2.391 178.174 176.000 -0.362 0.000 0.977 197 Q CA 1.456 56.955 55.803 -0.506 0.000 0.850 197 Q CB -0.356 28.056 28.738 -0.543 0.000 0.901 197 Q HN 0.703 nan 8.270 nan 0.000 0.429 198 A N 0.556 123.123 122.820 -0.422 0.000 1.898 198 A HA -0.156 4.214 4.320 0.083 0.000 0.216 198 A C 1.994 179.278 177.584 -0.500 0.000 1.181 198 A CA 1.042 52.700 52.037 -0.632 0.000 0.620 198 A CB -0.652 17.487 19.000 -1.435 0.000 0.819 198 A HN 0.381 nan 8.150 nan 0.000 0.442 199 L N 0.201 121.210 121.223 -0.357 0.000 2.013 199 L HA -0.154 4.236 4.340 0.083 0.000 0.212 199 L C 2.322 179.161 176.870 -0.052 0.000 1.073 199 L CA 2.276 57.083 54.840 -0.055 0.000 0.753 199 L CB -0.792 41.285 42.059 0.030 0.000 0.890 199 L HN 0.145 nan 8.230 nan 0.000 0.432 200 V N -1.196 118.659 119.914 -0.098 0.000 2.358 200 V HA -0.237 3.933 4.120 0.083 0.000 0.246 200 V C 2.531 178.623 176.094 -0.004 0.000 1.047 200 V CA 1.481 63.749 62.300 -0.054 0.000 1.035 200 V CB -0.330 31.433 31.823 -0.099 0.000 0.658 200 V HN 0.374 nan 8.190 nan 0.000 0.452 201 V N -0.142 119.766 119.914 -0.011 0.000 2.295 201 V HA -0.290 3.880 4.120 0.083 0.000 0.246 201 V C 2.417 178.531 176.094 0.032 0.000 1.049 201 V CA 2.363 64.693 62.300 0.050 0.000 1.024 201 V CB -0.629 31.229 31.823 0.059 0.000 0.648 201 V HN 0.532 nan 8.190 nan 0.000 0.447 202 K N 0.156 120.562 120.400 0.010 0.000 2.026 202 K HA -0.220 4.150 4.320 0.083 0.000 0.208 202 K C 2.042 178.669 176.600 0.046 0.000 1.048 202 K CA 1.837 58.150 56.287 0.044 0.000 0.929 202 K CB -0.205 32.345 32.500 0.082 0.000 0.713 202 K HN 0.399 nan 8.250 nan 0.000 0.439 203 N N 0.546 119.269 118.700 0.039 0.000 2.272 203 N HA -0.145 4.645 4.740 0.083 0.000 0.185 203 N C 1.286 176.816 175.510 0.033 0.000 1.014 203 N CA 1.281 54.353 53.050 0.036 0.000 0.870 203 N CB -0.217 38.288 38.487 0.029 0.000 0.975 203 N HN 0.286 nan 8.380 nan 0.000 0.433 204 A N -0.151 122.691 122.820 0.037 0.000 2.238 204 A HA 0.371 4.741 4.320 0.083 0.000 0.208 204 A C 1.285 178.891 177.584 0.036 0.000 1.177 204 A CA 0.624 52.685 52.037 0.039 0.000 0.804 204 A CB -0.470 18.561 19.000 0.053 0.000 0.823 204 A HN 0.268 nan 8.150 nan 0.000 0.482 205 G N -0.520 108.301 108.800 0.036 0.000 2.314 205 G HA2 -0.252 3.757 3.960 0.083 0.000 0.292 205 G HA3 -0.252 3.757 3.960 0.083 0.000 0.292 205 G C 0.301 175.222 174.900 0.034 0.000 1.059 205 G CA 0.783 45.903 45.100 0.034 0.000 0.982 205 G HN 0.432 nan 8.290 nan 0.000 0.505 206 K N -0.507 119.917 120.400 0.039 0.000 2.706 206 K HA 0.423 4.793 4.320 0.083 0.000 0.203 206 K C 0.808 177.433 176.600 0.041 0.000 1.102 206 K CA -0.302 56.008 56.287 0.039 0.000 1.058 206 K CB 0.769 33.296 32.500 0.046 0.000 0.779 206 K HN 0.264 nan 8.250 nan 0.000 0.483 207 V N 0.699 120.637 119.914 0.041 0.000 2.540 207 V HA 0.195 4.365 4.120 0.083 0.000 0.297 207 V C 1.572 177.688 176.094 0.037 0.000 1.024 207 V CA 1.322 63.647 62.300 0.042 0.000 1.105 207 V CB 0.410 32.262 31.823 0.049 0.000 0.938 207 V HN 0.731 nan 8.190 nan 0.000 0.482 208 G N 4.157 112.979 108.800 0.037 0.000 2.363 208 G HA2 -0.308 3.702 3.960 0.083 0.000 0.238 208 G HA3 -0.308 3.702 3.960 0.083 0.000 0.238 208 G C 1.027 175.940 174.900 0.022 0.000 1.062 208 G CA 0.548 45.666 45.100 0.030 0.000 0.629 208 G HN 0.635 nan 8.290 nan 0.000 0.514 209 K N 0.027 120.439 120.400 0.020 0.000 2.001 209 K HA 0.226 4.596 4.320 0.083 0.000 0.208 209 K C 0.949 177.552 176.600 0.005 0.000 1.048 209 K CA 1.421 57.715 56.287 0.011 0.000 0.932 209 K CB 0.079 32.586 32.500 0.012 0.000 0.715 209 K HN 0.318 nan 8.250 nan 0.000 0.437 210 V N 3.694 123.617 119.914 0.015 0.000 2.364 210 V HA 0.102 4.272 4.120 0.083 0.000 0.272 210 V C 0.015 176.129 176.094 0.035 0.000 1.036 210 V CA -0.705 61.598 62.300 0.005 0.000 0.880 210 V CB 1.061 32.896 31.823 0.020 0.000 0.991 210 V HN 0.139 nan 8.190 nan 0.000 0.460 211 K N 5.040 125.455 120.400 0.025 0.000 2.126 211 K HA 0.622 4.992 4.320 0.083 0.000 0.257 211 K C -0.512 176.147 176.600 0.097 0.000 1.007 211 K CA -0.284 56.035 56.287 0.053 0.000 0.928 211 K CB 1.720 34.247 32.500 0.044 0.000 1.013 211 K HN 0.503 nan 8.250 nan 0.000 0.473 212 I N 1.240 121.875 120.570 0.109 0.000 2.534 212 I HA 0.255 4.475 4.170 0.083 0.000 0.288 212 I C -0.865 175.336 176.117 0.140 0.000 1.077 212 I CA -1.095 60.291 61.300 0.144 0.000 1.051 212 I CB 2.166 40.226 38.000 0.099 0.000 1.234 212 I HN 0.039 nan 8.210 nan 0.000 0.425 213 V N 5.157 125.195 119.914 0.207 0.000 2.656 213 V HA 0.673 4.843 4.120 0.083 0.000 0.307 213 V C -0.114 176.167 176.094 0.311 0.000 1.051 213 V CA -0.392 62.056 62.300 0.247 0.000 0.893 213 V CB 1.891 33.900 31.823 0.311 0.000 0.999 213 V HN 1.095 nan 8.190 nan 0.000 0.426 214 C N 2.369 121.814 119.300 0.243 0.000 3.230 214 C HA 0.773 5.283 4.460 0.083 0.000 0.376 214 C C -1.326 173.819 174.990 0.258 0.000 1.956 214 C CA -0.973 58.178 59.018 0.222 0.000 1.141 214 C CB 1.059 28.849 27.740 0.082 0.000 2.302 214 C HN 0.584 nan 8.230 nan 0.000 0.422 215 F N 1.794 121.739 119.950 -0.009 0.000 2.532 215 F HA 0.615 5.149 4.527 0.011 0.000 0.321 215 F C 0.064 175.872 175.800 0.013 0.000 1.089 215 F CA 0.800 58.814 58.000 0.023 0.000 0.926 215 F CB 1.354 40.371 39.000 0.029 0.000 1.168 215 F HN 0.870 nan 8.300 nan 0.000 0.459 216 D N 0.151 120.593 120.400 0.069 0.000 10.696 216 D HA -0.140 4.549 4.640 0.083 0.000 0.353 216 D C -0.571 175.726 176.300 -0.006 0.000 3.125 216 D CA 0.739 54.776 54.000 0.061 0.000 2.612 216 D CB -0.286 40.580 40.800 0.111 0.000 1.223 216 D HN 0.618 nan 8.370 nan 0.000 0.947 217 T N -2.314 112.241 114.554 0.002 0.000 3.630 217 T HA 0.449 4.849 4.350 0.083 0.000 0.238 217 T C 0.384 175.076 174.700 -0.013 0.000 1.195 217 T CA -0.249 61.828 62.100 -0.038 0.000 1.433 217 T CB 0.126 68.961 68.868 -0.054 0.000 0.940 217 T HN 0.542 nan 8.240 nan 0.000 0.641 218 T N -0.488 114.061 114.554 -0.010 0.000 2.868 218 T HA 0.346 4.746 4.350 0.083 0.000 0.292 218 T C -1.740 172.912 174.700 -0.080 0.000 1.028 218 T CA -1.508 60.581 62.100 -0.020 0.000 1.059 218 T CB 0.883 69.750 68.868 -0.002 0.000 0.991 218 T HN -0.125 nan 8.240 nan 0.000 0.531 219 P HA -0.072 nan 4.420 nan 0.000 0.218 219 P C 1.080 178.311 177.300 -0.116 0.000 1.148 219 P CA 0.940 63.935 63.100 -0.173 0.000 0.822 219 P CB 0.023 31.663 31.700 -0.100 0.000 0.784 220 D N -0.722 119.647 120.400 -0.052 0.000 2.117 220 D HA -0.102 4.588 4.640 0.083 0.000 0.197 220 D C 2.037 178.340 176.300 0.005 0.000 0.987 220 D CA 1.042 55.018 54.000 -0.040 0.000 0.829 220 D CB -0.514 40.298 40.800 0.019 0.000 0.961 220 D HN 0.235 nan 8.370 nan 0.000 0.460 221 I N 0.349 120.950 120.570 0.052 0.000 2.252 221 I HA -0.221 3.999 4.170 0.083 0.000 0.245 221 I C 2.263 178.416 176.117 0.061 0.000 1.102 221 I CA 0.521 61.887 61.300 0.110 0.000 1.385 221 I CB -0.070 37.962 38.000 0.054 0.000 1.064 221 I HN -0.079 nan 8.210 nan 0.000 0.414 222 L N 0.264 121.446 121.223 -0.068 0.000 2.046 222 L HA -0.247 4.143 4.340 0.083 0.000 0.208 222 L C 2.591 179.517 176.870 0.093 0.000 1.077 222 L CA 1.536 56.298 54.840 -0.130 0.000 0.747 222 L CB -0.675 41.090 42.059 -0.490 0.000 0.896 222 L HN 0.221 nan 8.230 nan 0.000 0.432 223 Q N -0.734 119.138 119.800 0.120 0.000 2.045 223 Q HA -0.263 4.126 4.340 0.083 0.000 0.206 223 Q C 2.211 178.272 176.000 0.102 0.000 0.991 223 Q CA 2.062 58.022 55.803 0.262 0.000 0.851 223 Q CB -0.609 28.153 28.738 0.040 0.000 0.911 223 Q HN 0.566 nan 8.270 nan 0.000 0.418 224 Y N -1.074 119.293 120.300 0.112 0.000 2.224 224 Y HA -0.204 4.382 4.550 0.061 0.000 0.289 224 Y C 2.190 178.135 175.900 0.075 0.000 1.146 224 Y CA 0.871 59.017 58.100 0.077 0.000 1.182 224 Y CB 0.110 38.600 38.460 0.050 0.000 0.983 224 Y HN 0.006 nan 8.280 nan 0.000 0.524 225 V N 0.307 120.354 119.914 0.222 0.000 2.295 225 V HA -0.344 3.825 4.120 0.083 0.000 0.246 225 V C 2.277 178.459 176.094 0.147 0.000 1.049 225 V CA 2.150 64.538 62.300 0.147 0.000 1.024 225 V CB -0.625 31.250 31.823 0.088 0.000 0.648 225 V HN 0.312 nan 8.190 nan 0.000 0.447 226 K N 0.289 120.802 120.400 0.189 0.000 2.044 226 K HA -0.248 4.122 4.320 0.083 0.000 0.210 226 K C 2.002 178.659 176.600 0.096 0.000 1.049 226 K CA 2.066 58.445 56.287 0.153 0.000 0.927 226 K CB -0.192 32.416 32.500 0.180 0.000 0.713 226 K HN 0.575 nan 8.250 nan 0.000 0.443 227 E N -1.060 119.206 120.200 0.111 0.000 2.472 227 E HA -0.045 4.355 4.350 0.083 0.000 0.200 227 E C 0.767 177.429 176.600 0.103 0.000 1.046 227 E CA 0.476 56.934 56.400 0.097 0.000 0.871 227 E CB 0.067 29.843 29.700 0.127 0.000 0.806 227 E HN 0.650 nan 8.360 nan 0.000 0.533 228 G N 0.631 109.496 108.800 0.108 0.000 2.136 228 G HA2 -0.278 3.732 3.960 0.083 0.000 0.242 228 G HA3 -0.278 3.732 3.960 0.083 0.000 0.242 228 G C 0.853 175.809 174.900 0.093 0.000 0.989 228 G CA 0.375 45.527 45.100 0.087 0.000 0.682 228 G HN 0.249 nan 8.290 nan 0.000 0.522 229 V N -0.029 119.963 119.914 0.130 0.000 2.575 229 V HA 0.318 4.488 4.120 0.083 0.000 0.242 229 V C 1.580 177.710 176.094 0.060 0.000 1.045 229 V CA 1.260 63.620 62.300 0.100 0.000 1.065 229 V CB 0.091 31.997 31.823 0.138 0.000 0.717 229 V HN 0.440 nan 8.190 nan 0.000 0.467 230 I N 0.611 121.236 120.570 0.091 0.000 2.315 230 I HA 0.199 4.419 4.170 0.083 0.000 0.291 230 I C 0.831 176.989 176.117 0.069 0.000 1.006 230 I CA -0.151 61.191 61.300 0.070 0.000 1.265 230 I CB 1.714 39.763 38.000 0.082 0.000 1.387 230 I HN 0.137 nan 8.210 nan 0.000 0.475 231 Q N 4.459 124.294 119.800 0.059 0.000 2.398 231 Q HA 0.333 4.723 4.340 0.083 0.000 0.204 231 Q C -0.123 175.898 176.000 0.034 0.000 0.932 231 Q CA 0.269 56.100 55.803 0.047 0.000 0.916 231 Q CB 0.602 29.367 28.738 0.046 0.000 1.024 231 Q HN 0.759 nan 8.270 nan 0.000 0.504 232 A N -0.812 122.031 122.820 0.037 0.000 2.560 232 A HA 0.553 4.923 4.320 0.083 0.000 0.300 232 A C -1.029 176.563 177.584 0.012 0.000 1.062 232 A CA -0.539 51.505 52.037 0.012 0.000 0.767 232 A CB 1.213 20.224 19.000 0.017 0.000 1.288 232 A HN -0.100 nan 8.150 nan 0.000 0.396 233 T N 2.589 117.115 114.554 -0.047 0.000 2.900 233 T HA 0.614 5.014 4.350 0.083 0.000 0.295 233 T C -0.759 173.832 174.700 -0.181 0.000 1.044 233 T CA -0.659 61.397 62.100 -0.074 0.000 0.995 233 T CB 0.648 69.482 68.868 -0.057 0.000 1.072 233 T HN 0.583 nan 8.240 nan 0.000 0.473 234 M N 3.823 123.241 119.600 -0.304 0.000 2.151 234 M HA 0.342 4.872 4.480 0.083 0.000 0.349 234 M C 0.827 176.939 176.300 -0.313 0.000 1.284 234 M CA -0.780 54.266 55.300 -0.423 0.000 1.173 234 M CB -0.221 31.843 32.600 -0.893 0.000 1.469 234 M HN 0.745 nan 8.290 nan 0.000 0.439 235 G N 3.397 112.063 108.800 -0.224 0.000 2.364 235 G HA2 0.376 4.386 3.960 0.083 0.000 0.267 235 G HA3 0.376 4.386 3.960 0.083 0.000 0.267 235 G C 0.017 174.897 174.900 -0.033 0.000 1.233 235 G CA -0.410 44.612 45.100 -0.129 0.000 0.885 235 G HN 0.673 nan 8.290 nan 0.000 0.490 236 Q N 0.691 120.515 119.800 0.041 0.000 2.316 236 Q HA 0.390 4.780 4.340 0.083 0.000 0.215 236 Q C -0.032 176.006 176.000 0.063 0.000 1.020 236 Q CA -0.265 55.587 55.803 0.083 0.000 0.970 236 Q CB 1.458 30.301 28.738 0.175 0.000 1.187 236 Q HN 0.491 nan 8.270 nan 0.000 0.546 237 R N 0.831 121.356 120.500 0.042 0.000 2.651 237 R HA 0.201 4.591 4.340 0.083 0.000 0.282 237 R C -2.038 174.235 176.300 -0.045 0.000 1.565 237 R CA -1.388 54.720 56.100 0.014 0.000 1.661 237 R CB 0.698 31.021 30.300 0.039 0.000 1.189 237 R HN 0.419 nan 8.270 nan 0.000 0.621 238 P HA -0.229 nan 4.420 nan 0.000 0.216 238 P C 0.879 178.081 177.300 -0.164 0.000 1.150 238 P CA 0.993 63.855 63.100 -0.397 0.000 0.837 238 P CB 0.081 31.184 31.700 -0.996 0.000 0.786 239 Y N -0.046 120.135 120.300 -0.197 0.000 2.128 239 Y HA -0.236 4.362 4.550 0.080 0.000 0.284 239 Y C 2.125 178.010 175.900 -0.026 0.000 1.154 239 Y CA 1.806 59.842 58.100 -0.107 0.000 1.149 239 Y CB -0.763 37.635 38.460 -0.104 0.000 0.976 239 Y HN -0.204 nan 8.280 nan 0.000 0.505 240 M N -0.236 119.434 119.600 0.117 0.000 2.446 240 M HA -0.212 4.318 4.480 0.083 0.000 0.263 240 M C 1.894 178.204 176.300 0.015 0.000 1.066 240 M CA 1.393 56.720 55.300 0.045 0.000 1.087 240 M CB -0.969 31.660 32.600 0.048 0.000 1.406 240 M HN 0.525 nan 8.290 nan 0.000 0.459 241 M N -1.139 118.455 119.600 -0.011 0.000 2.134 241 M HA -0.025 4.505 4.480 0.083 0.000 0.262 241 M C 2.323 178.638 176.300 0.024 0.000 1.076 241 M CA 1.750 57.051 55.300 0.003 0.000 1.143 241 M CB -1.051 31.551 32.600 0.004 0.000 1.346 241 M HN 0.335 nan 8.290 nan 0.000 0.421 242 G N -0.730 108.072 108.800 0.003 0.000 2.418 242 G HA2 -0.267 3.743 3.960 0.083 0.000 0.217 242 G HA3 -0.267 3.743 3.960 0.083 0.000 0.217 242 G C 1.366 176.236 174.900 -0.051 0.000 1.158 242 G CA 0.683 45.785 45.100 0.002 0.000 0.771 242 G HN 0.337 nan 8.290 nan 0.000 0.545 243 Y N 1.074 121.222 120.300 -0.255 0.000 2.069 243 Y HA -0.169 4.431 4.550 0.083 0.000 0.278 243 Y C 2.660 178.492 175.900 -0.112 0.000 1.175 243 Y CA 1.844 59.797 58.100 -0.245 0.000 1.134 243 Y CB -0.224 38.042 38.460 -0.322 0.000 0.965 243 Y HN 0.111 nan 8.280 nan 0.000 0.498 244 L N -1.566 119.761 121.223 0.174 0.000 2.313 244 L HA -0.133 4.257 4.340 0.083 0.000 0.214 244 L C 2.347 179.256 176.870 0.064 0.000 1.119 244 L CA 0.901 55.819 54.840 0.130 0.000 0.809 244 L CB -0.519 41.599 42.059 0.098 0.000 0.933 244 L HN 0.069 nan 8.230 nan 0.000 0.449 245 S N -0.256 115.471 115.700 0.045 0.000 2.399 245 S HA -0.127 4.393 4.470 0.083 0.000 0.231 245 S C 2.020 176.639 174.600 0.032 0.000 1.022 245 S CA 1.049 59.277 58.200 0.048 0.000 0.983 245 S CB -0.075 63.166 63.200 0.068 0.000 0.803 245 S HN 0.166 nan 8.310 nan 0.000 0.480 246 V N 1.427 121.331 119.914 -0.017 0.000 2.255 246 V HA -0.140 4.030 4.120 0.083 0.000 0.243 246 V C 2.517 178.606 176.094 -0.008 0.000 1.038 246 V CA 2.000 64.270 62.300 -0.051 0.000 1.008 246 V CB -1.436 30.287 31.823 -0.167 0.000 0.645 246 V HN 0.450 nan 8.190 nan 0.000 0.449 247 T N 0.393 114.929 114.554 -0.031 0.000 2.597 247 T HA -0.253 4.147 4.350 0.083 0.000 0.267 247 T C 1.931 176.703 174.700 0.121 0.000 1.053 247 T CA 2.057 64.190 62.100 0.055 0.000 1.165 247 T CB -0.482 68.438 68.868 0.086 0.000 0.863 247 T HN 0.220 nan 8.240 nan 0.000 0.427 248 V N 1.056 121.018 119.914 0.080 0.000 2.392 248 V HA -0.123 4.047 4.120 0.083 0.000 0.249 248 V C 2.432 178.557 176.094 0.052 0.000 1.059 248 V CA 1.497 63.834 62.300 0.060 0.000 1.051 248 V CB -0.549 31.307 31.823 0.055 0.000 0.658 248 V HN 0.427 nan 8.190 nan 0.000 0.455 249 L N -1.761 119.503 121.223 0.069 0.000 2.240 249 L HA -0.126 4.264 4.340 0.083 0.000 0.211 249 L C 2.292 179.202 176.870 0.066 0.000 1.106 249 L CA 1.359 56.236 54.840 0.060 0.000 0.793 249 L CB -0.416 41.679 42.059 0.061 0.000 0.927 249 L HN 0.473 nan 8.230 nan 0.000 0.446 250 Y N 0.536 120.813 120.300 -0.037 0.000 2.133 250 Y HA -0.233 4.367 4.550 0.083 0.000 0.287 250 Y C 2.308 178.183 175.900 -0.041 0.000 1.134 250 Y CA 1.487 59.561 58.100 -0.044 0.000 1.133 250 Y CB -0.069 38.360 38.460 -0.052 0.000 0.987 250 Y HN -0.026 nan 8.280 nan 0.000 0.502 251 L N -0.022 121.147 121.223 -0.091 0.000 2.079 251 L HA -0.298 4.092 4.340 0.083 0.000 0.210 251 L C 2.508 179.258 176.870 -0.200 0.000 1.081 251 L CA 1.733 56.456 54.840 -0.195 0.000 0.752 251 L CB -0.521 41.504 42.059 -0.057 0.000 0.896 251 L HN 0.386 nan 8.230 nan 0.000 0.433 252 M N -0.921 118.593 119.600 -0.143 0.000 2.296 252 M HA -0.151 4.379 4.480 0.083 0.000 0.265 252 M C 1.866 178.074 176.300 -0.154 0.000 1.064 252 M CA 1.244 56.451 55.300 -0.156 0.000 1.109 252 M CB -0.318 32.196 32.600 -0.143 0.000 1.396 252 M HN 0.315 nan 8.290 nan 0.000 0.430 253 N N 0.017 118.620 118.700 -0.162 0.000 2.207 253 N HA -0.080 4.710 4.740 0.083 0.000 0.182 253 N C 1.634 177.020 175.510 -0.207 0.000 1.020 253 N CA 0.945 53.900 53.050 -0.158 0.000 0.858 253 N CB 0.036 38.443 38.487 -0.134 0.000 0.991 253 N HN 0.219 nan 8.380 nan 0.000 0.427 254 K N 1.572 121.775 120.400 -0.328 0.000 2.007 254 K HA 0.019 4.389 4.320 0.083 0.000 0.206 254 K C 2.011 178.492 176.600 -0.199 0.000 1.047 254 K CA 0.839 56.935 56.287 -0.319 0.000 0.937 254 K CB -0.352 31.835 32.500 -0.521 0.000 0.718 254 K HN 0.387 nan 8.250 nan 0.000 0.438 255 I N -2.996 117.464 120.570 -0.184 0.000 3.976 255 I HA 0.339 4.559 4.170 0.083 0.000 0.337 255 I C 0.380 176.424 176.117 -0.121 0.000 1.359 255 I CA -0.137 61.086 61.300 -0.129 0.000 1.098 255 I CB 0.175 38.109 38.000 -0.109 0.000 1.027 255 I HN 0.096 nan 8.210 nan 0.000 0.394 256 G N 1.006 109.725 108.800 -0.136 0.000 2.730 256 G HA2 -0.179 3.830 3.960 0.083 0.000 0.686 256 G HA3 -0.179 3.830 3.960 0.083 0.000 0.686 256 G C -0.017 174.777 174.900 -0.177 0.000 1.343 256 G CA -0.391 44.627 45.100 -0.137 0.000 0.826 256 G HN -0.054 nan 8.290 nan 0.000 0.582 257 V N 0.724 120.504 119.914 -0.224 0.000 2.307 257 V HA -0.166 4.004 4.120 0.083 0.000 0.245 257 V C 2.927 178.845 176.094 -0.293 0.000 1.045 257 V CA 3.060 65.154 62.300 -0.343 0.000 1.024 257 V CB -0.422 31.066 31.823 -0.558 0.000 0.651 257 V HN 0.917 nan 8.190 nan 0.000 0.449 258 Q N 1.061 120.732 119.800 -0.214 0.000 2.014 258 Q HA -0.228 4.162 4.340 0.083 0.000 0.207 258 Q C 1.952 177.858 176.000 -0.155 0.000 0.993 258 Q CA 2.346 58.051 55.803 -0.163 0.000 0.850 258 Q CB -0.617 28.061 28.738 -0.099 0.000 0.916 258 Q HN 0.625 nan 8.270 nan 0.000 0.417 259 N N -0.812 117.812 118.700 -0.127 0.000 2.272 259 N HA -0.105 4.685 4.740 0.083 0.000 0.185 259 N C 1.570 177.009 175.510 -0.119 0.000 1.014 259 N CA 1.675 54.662 53.050 -0.104 0.000 0.870 259 N CB -0.486 37.949 38.487 -0.086 0.000 0.975 259 N HN 0.359 nan 8.380 nan 0.000 0.433 260 T N 1.587 116.050 114.554 -0.153 0.000 2.812 260 T HA 0.066 4.466 4.350 0.083 0.000 0.264 260 T C 2.166 176.753 174.700 -0.189 0.000 1.042 260 T CA 0.466 62.477 62.100 -0.147 0.000 1.140 260 T CB -0.198 68.576 68.868 -0.156 0.000 0.870 260 T HN 0.118 nan 8.240 nan 0.000 0.445 261 L N 0.667 121.709 121.223 -0.302 0.000 2.012 261 L HA -0.110 4.280 4.340 0.083 0.000 0.210 261 L C 2.653 179.314 176.870 -0.349 0.000 1.073 261 L CA 1.012 55.529 54.840 -0.538 0.000 0.748 261 L CB -0.693 40.862 42.059 -0.838 0.000 0.891 261 L HN 0.229 nan 8.230 nan 0.000 0.431 262 M N -1.058 118.423 119.600 -0.198 0.000 2.435 262 M HA -0.232 4.298 4.480 0.083 0.000 0.262 262 M C 2.060 178.344 176.300 -0.027 0.000 1.065 262 M CA 1.594 56.852 55.300 -0.070 0.000 1.076 262 M CB -0.944 31.628 32.600 -0.047 0.000 1.403 262 M HN 0.409 nan 8.290 nan 0.000 0.454 263 M N -0.785 118.787 119.600 -0.047 0.000 2.501 263 M HA 0.093 4.623 4.480 0.083 0.000 0.261 263 M C 0.334 176.645 176.300 0.018 0.000 1.129 263 M CA 0.336 55.630 55.300 -0.011 0.000 1.126 263 M CB 0.576 33.165 32.600 -0.019 0.000 1.359 263 M HN 0.033 nan 8.290 nan 0.000 0.471 264 L N 1.124 122.357 121.223 0.018 0.000 2.416 264 L HA 0.410 4.800 4.340 0.083 0.000 0.262 264 L C -2.099 174.866 176.870 0.159 0.000 1.093 264 L CA -2.244 52.642 54.840 0.077 0.000 0.801 264 L CB 0.111 42.206 42.059 0.060 0.000 1.191 264 L HN -0.030 nan 8.230 nan 0.000 0.459 265 P HA 0.150 nan 4.420 nan 0.000 0.271 265 P C -1.204 176.209 177.300 0.188 0.000 1.216 265 P CA -0.207 62.980 63.100 0.146 0.000 0.771 265 P CB 0.542 32.308 31.700 0.109 0.000 0.864 266 K N 2.034 122.501 120.400 0.112 0.000 2.274 266 K HA 0.515 4.885 4.320 0.083 0.000 0.262 266 K C -0.898 175.672 176.600 -0.050 0.000 0.961 266 K CA -0.818 55.479 56.287 0.017 0.000 0.833 266 K CB 0.948 33.479 32.500 0.052 0.000 1.102 266 K HN 0.315 nan 8.250 nan 0.000 0.436 267 V N 0.063 119.897 119.914 -0.134 0.000 2.789 267 V HA 0.576 4.746 4.120 0.083 0.000 0.311 267 V C -0.930 175.087 176.094 -0.129 0.000 1.073 267 V CA -1.102 61.142 62.300 -0.093 0.000 0.921 267 V CB 1.740 33.534 31.823 -0.049 0.000 1.009 267 V HN 0.626 nan 8.190 nan 0.000 0.426 268 K N 2.289 122.638 120.400 -0.084 0.000 2.182 268 K HA 0.800 5.170 4.320 0.083 0.000 0.262 268 K C -1.365 175.200 176.600 -0.059 0.000 0.957 268 K CA -0.696 55.545 56.287 -0.077 0.000 0.842 268 K CB 2.186 34.653 32.500 -0.055 0.000 1.099 268 K HN 0.672 nan 8.250 nan 0.000 0.438 269 V N 3.662 123.543 119.914 -0.054 0.000 2.376 269 V HA 0.084 4.254 4.120 0.083 0.000 0.287 269 V C -0.534 175.542 176.094 -0.031 0.000 1.015 269 V CA -0.849 61.427 62.300 -0.040 0.000 0.834 269 V CB 1.280 33.081 31.823 -0.037 0.000 1.001 269 V HN 0.903 nan 8.190 nan 0.000 0.428 270 D N 4.535 124.920 120.400 -0.026 0.000 2.692 270 D HA -0.225 4.465 4.640 0.083 0.000 0.233 270 D C 1.383 177.672 176.300 -0.018 0.000 1.172 270 D CA 1.613 55.602 54.000 -0.019 0.000 0.636 270 D CB -0.818 39.973 40.800 -0.015 0.000 1.028 270 D HN 1.397 nan 8.370 nan 0.000 0.419 271 G N -0.477 108.310 108.800 -0.021 0.000 2.234 271 G HA2 -0.383 3.627 3.960 0.083 0.000 0.260 271 G HA3 -0.383 3.627 3.960 0.083 0.000 0.260 271 G C 0.417 175.305 174.900 -0.020 0.000 0.987 271 G CA 0.787 45.877 45.100 -0.017 0.000 0.625 271 G HN 0.589 nan 8.290 nan 0.000 0.532 272 K N 1.406 121.791 120.400 -0.025 0.000 2.234 272 K HA 0.579 4.949 4.320 0.083 0.000 0.282 272 K C 0.477 177.039 176.600 -0.062 0.000 1.039 272 K CA -0.479 55.792 56.287 -0.028 0.000 0.928 272 K CB 1.287 33.775 32.500 -0.019 0.000 1.039 272 K HN 0.340 nan 8.250 nan 0.000 0.470 273 V N 4.097 123.966 119.914 -0.075 0.000 2.508 273 V HA 0.234 4.404 4.120 0.083 0.000 0.281 273 V C 0.102 176.016 176.094 -0.300 0.000 1.041 273 V CA -0.349 61.842 62.300 -0.182 0.000 1.016 273 V CB 0.793 32.534 31.823 -0.137 0.000 0.984 273 V HN 0.829 nan 8.190 nan 0.000 0.478 274 D N 2.146 122.278 120.400 -0.447 0.000 2.523 274 D HA 0.580 5.270 4.640 0.083 0.000 0.236 274 D C -1.573 174.316 176.300 -0.684 0.000 1.094 274 D CA -0.445 53.290 54.000 -0.442 0.000 0.942 274 D CB 2.006 42.731 40.800 -0.124 0.000 1.447 274 D HN 0.409 nan 8.370 nan 0.000 0.479 275 Y N -0.067 120.292 120.300 0.099 0.000 2.361 275 Y HA 0.633 5.233 4.550 0.082 0.000 0.337 275 Y C -0.497 175.480 175.900 0.129 0.000 0.965 275 Y CA -0.914 57.246 58.100 0.099 0.000 1.091 275 Y CB 2.138 40.654 38.460 0.093 0.000 1.182 275 Y HN -0.012 nan 8.280 nan 0.000 0.450 276 V N 5.045 125.100 119.914 0.236 0.000 2.777 276 V HA 0.419 4.589 4.120 0.083 0.000 0.306 276 V C -0.660 175.535 176.094 0.168 0.000 1.112 276 V CA -0.896 61.541 62.300 0.227 0.000 0.917 276 V CB 2.269 34.232 31.823 0.233 0.000 1.018 276 V HN 0.630 nan 8.190 nan 0.000 0.426 277 I N 3.461 124.103 120.570 0.120 0.000 2.321 277 I HA 0.354 4.574 4.170 0.083 0.000 0.291 277 I C -0.468 175.687 176.117 0.063 0.000 0.998 277 I CA -0.261 61.085 61.300 0.076 0.000 1.227 277 I CB 1.531 39.558 38.000 0.045 0.000 1.368 277 I HN 0.611 nan 8.210 nan 0.000 0.466 278 D N 4.570 125.022 120.400 0.086 0.000 2.347 278 D HA 0.076 4.766 4.640 0.083 0.000 0.235 278 D C 1.244 177.585 176.300 0.068 0.000 1.149 278 D CA -0.362 53.696 54.000 0.096 0.000 0.850 278 D CB 1.158 42.027 40.800 0.115 0.000 1.061 278 D HN 0.621 nan 8.370 nan 0.000 0.487 279 T N 1.144 115.733 114.554 0.058 0.000 3.113 279 T HA 0.270 4.670 4.350 0.083 0.000 0.263 279 T C 1.332 176.065 174.700 0.054 0.000 1.143 279 T CA 0.098 62.225 62.100 0.045 0.000 1.090 279 T CB -0.694 68.195 68.868 0.035 0.000 0.922 279 T HN 0.665 nan 8.240 nan 0.000 0.521 280 G N 0.612 109.455 108.800 0.071 0.000 2.633 280 G HA2 -0.100 3.910 3.960 0.083 0.000 0.263 280 G HA3 -0.100 3.910 3.960 0.083 0.000 0.263 280 G C -0.579 174.353 174.900 0.054 0.000 1.310 280 G CA -0.268 44.872 45.100 0.066 0.000 0.914 280 G HN 0.942 nan 8.290 nan 0.000 0.569 281 V N 0.752 120.683 119.914 0.030 0.000 2.888 281 V HA 0.439 4.609 4.120 0.083 0.000 0.309 281 V C -0.944 175.141 176.094 -0.015 0.000 1.114 281 V CA -0.807 61.489 62.300 -0.005 0.000 0.940 281 V CB 2.151 33.939 31.823 -0.059 0.000 1.021 281 V HN 0.801 nan 8.190 nan 0.000 0.426 282 D N 2.594 122.980 120.400 -0.022 0.000 2.277 282 D HA 0.269 4.959 4.640 0.083 0.000 0.249 282 D C -0.320 175.908 176.300 -0.120 0.000 1.134 282 D CA -0.116 53.868 54.000 -0.028 0.000 0.863 282 D CB 2.386 43.224 40.800 0.065 0.000 1.143 282 D HN 0.230 nan 8.370 nan 0.000 0.458 283 V N 3.656 123.518 119.914 -0.086 0.000 2.276 283 V HA 0.043 4.213 4.120 0.083 0.000 0.249 283 V C 0.490 176.514 176.094 -0.117 0.000 1.160 283 V CA -0.461 61.779 62.300 -0.100 0.000 1.042 283 V CB 0.491 32.282 31.823 -0.053 0.000 1.224 283 V HN 0.246 nan 8.190 nan 0.000 0.496 284 V N 4.628 124.420 119.914 -0.203 0.000 2.546 284 V HA 0.680 4.850 4.120 0.083 0.000 0.284 284 V C 0.521 176.546 176.094 -0.115 0.000 1.050 284 V CA -0.060 62.104 62.300 -0.226 0.000 0.981 284 V CB 1.554 33.087 31.823 -0.483 0.000 0.990 284 V HN 0.927 nan 8.190 nan 0.000 0.474 285 T N 1.711 116.231 114.554 -0.057 0.000 2.843 285 T HA 0.473 4.873 4.350 0.083 0.000 0.302 285 T C -2.456 172.253 174.700 0.015 0.000 1.232 285 T CA -1.869 60.223 62.100 -0.012 0.000 1.009 285 T CB 2.274 71.140 68.868 -0.004 0.000 1.254 285 T HN 0.286 nan 8.240 nan 0.000 0.504 286 P HA -0.087 nan 4.420 nan 0.000 0.217 286 P C 1.245 178.570 177.300 0.042 0.000 1.151 286 P CA 1.110 64.238 63.100 0.047 0.000 0.849 286 P CB 0.206 31.935 31.700 0.047 0.000 0.787 287 E N -0.897 119.322 120.200 0.031 0.000 2.170 287 E HA -0.107 4.292 4.350 0.083 0.000 0.191 287 E C 1.002 177.622 176.600 0.033 0.000 0.981 287 E CA 0.721 57.139 56.400 0.029 0.000 0.830 287 E CB -0.140 29.573 29.700 0.021 0.000 0.775 287 E HN 0.249 nan 8.360 nan 0.000 0.470 288 N N 0.560 119.280 118.700 0.033 0.000 2.235 288 N HA -0.061 4.729 4.740 0.083 0.000 0.209 288 N C 1.409 176.962 175.510 0.073 0.000 1.122 288 N CA -0.013 53.064 53.050 0.044 0.000 0.845 288 N CB 0.155 38.663 38.487 0.034 0.000 1.004 288 N HN 0.103 nan 8.380 nan 0.000 0.499 289 L N 1.542 122.810 121.223 0.075 0.000 2.027 289 L HA -0.081 4.309 4.340 0.083 0.000 0.206 289 L C 1.459 178.418 176.870 0.148 0.000 1.074 289 L CA 2.119 57.026 54.840 0.113 0.000 0.745 289 L CB -0.822 41.305 42.059 0.113 0.000 0.898 289 L HN 0.200 nan 8.230 nan 0.000 0.433 290 D N -0.708 119.756 120.400 0.107 0.000 2.123 290 D HA -0.309 4.381 4.640 0.083 0.000 0.196 290 D C 1.898 178.241 176.300 0.072 0.000 0.992 290 D CA 1.648 55.700 54.000 0.088 0.000 0.833 290 D CB -0.573 40.262 40.800 0.057 0.000 0.954 290 D HN 0.606 nan 8.370 nan 0.000 0.455 291 E N -0.292 119.950 120.200 0.070 0.000 2.051 291 E HA -0.262 4.138 4.350 0.083 0.000 0.192 291 E C 2.195 178.829 176.600 0.058 0.000 0.991 291 E CA 1.018 57.448 56.400 0.050 0.000 0.799 291 E CB -0.929 28.800 29.700 0.049 0.000 0.748 291 E HN 0.483 nan 8.360 nan 0.000 0.449 292 Y N 0.664 120.953 120.300 -0.017 0.000 2.207 292 Y HA -0.183 4.421 4.550 0.090 0.000 0.287 292 Y C 1.868 177.744 175.900 -0.040 0.000 1.156 292 Y CA 1.876 59.956 58.100 -0.033 0.000 1.182 292 Y CB -0.065 38.376 38.460 -0.032 0.000 0.979 292 Y HN 0.080 nan 8.280 nan 0.000 0.521 293 L N 0.198 121.435 121.223 0.023 0.000 2.017 293 L HA -0.259 4.131 4.340 0.083 0.000 0.208 293 L C 2.643 179.441 176.870 -0.120 0.000 1.073 293 L CA 1.898 56.710 54.840 -0.047 0.000 0.745 293 L CB -0.687 41.416 42.059 0.074 0.000 0.894 293 L HN 0.161 nan 8.230 nan 0.000 0.432 294 K N 0.869 121.224 120.400 -0.075 0.000 2.009 294 K HA -0.280 4.090 4.320 0.083 0.000 0.210 294 K C 2.248 178.762 176.600 -0.144 0.000 1.049 294 K CA 1.923 58.159 56.287 -0.084 0.000 0.929 294 K CB -0.108 32.362 32.500 -0.049 0.000 0.714 294 K HN 0.103 nan 8.250 nan 0.000 0.440 295 K N -0.063 120.230 120.400 -0.179 0.000 2.127 295 K HA -0.196 4.174 4.320 0.083 0.000 0.208 295 K C 2.100 178.513 176.600 -0.312 0.000 1.047 295 K CA 1.735 57.884 56.287 -0.230 0.000 0.927 295 K CB 0.000 32.352 32.500 -0.247 0.000 0.716 295 K HN 0.141 nan 8.250 nan 0.000 0.450 296 M N 0.765 120.129 119.600 -0.393 0.000 2.160 296 M HA -0.073 4.457 4.480 0.083 0.000 0.264 296 M C 1.927 178.070 176.300 -0.261 0.000 1.073 296 M CA 1.382 56.443 55.300 -0.399 0.000 1.142 296 M CB -0.791 31.518 32.600 -0.485 0.000 1.358 296 M HN 0.222 nan 8.290 nan 0.000 0.422 297 E N 0.528 120.612 120.200 -0.192 0.000 2.048 297 E HA -0.249 4.151 4.350 0.083 0.000 0.202 297 E C 1.870 178.392 176.600 -0.131 0.000 1.021 297 E CA 1.681 58.005 56.400 -0.128 0.000 0.825 297 E CB -0.139 29.508 29.700 -0.088 0.000 0.756 297 E HN 0.556 nan 8.360 nan 0.000 0.454 298 E N 0.295 120.410 120.200 -0.141 0.000 2.130 298 E HA -0.187 4.213 4.350 0.083 0.000 0.196 298 E C 2.120 178.627 176.600 -0.154 0.000 0.998 298 E CA 0.713 57.037 56.400 -0.127 0.000 0.806 298 E CB -0.131 29.495 29.700 -0.123 0.000 0.738 298 E HN 0.298 nan 8.360 nan 0.000 0.459 299 L N -0.188 120.891 121.223 -0.240 0.000 2.622 299 L HA -0.003 4.387 4.340 0.083 0.000 0.233 299 L C 1.325 178.074 176.870 -0.202 0.000 1.156 299 L CA 0.540 55.181 54.840 -0.332 0.000 0.866 299 L CB -0.383 41.290 42.059 -0.644 0.000 0.980 299 L HN 0.326 nan 8.230 nan 0.000 0.448 300 G N 1.020 109.735 108.800 -0.141 0.000 2.147 300 G HA2 -0.285 3.725 3.960 0.083 0.000 0.244 300 G HA3 -0.285 3.725 3.960 0.083 0.000 0.244 300 G C 0.073 174.924 174.900 -0.082 0.000 1.005 300 G CA -0.191 44.860 45.100 -0.081 0.000 0.713 300 G HN 0.317 nan 8.290 nan 0.000 0.515 301 I N 1.705 122.198 120.570 -0.129 0.000 2.315 301 I HA 0.332 4.552 4.170 0.083 0.000 0.291 301 I C -1.713 174.346 176.117 -0.097 0.000 1.006 301 I CA -2.406 58.827 61.300 -0.112 0.000 1.265 301 I CB 1.551 39.457 38.000 -0.155 0.000 1.387 301 I HN -0.091 nan 8.210 nan 0.000 0.475 302 P HA 0.334 nan 4.420 nan 0.000 0.276 302 P C -0.943 176.325 177.300 -0.053 0.000 1.252 302 P CA -0.388 62.683 63.100 -0.048 0.000 0.802 302 P CB 1.055 32.737 31.700 -0.030 0.000 1.035 303 I N 0.518 121.068 120.570 -0.033 0.000 2.512 303 I HA 0.262 4.481 4.170 0.083 0.000 0.287 303 I C 0.038 176.159 176.117 0.006 0.000 1.069 303 I CA -1.092 60.183 61.300 -0.042 0.000 1.056 303 I CB 1.020 38.981 38.000 -0.065 0.000 1.229 303 I HN 0.239 nan 8.210 nan 0.000 0.429 304 K N 5.290 125.681 120.400 -0.016 0.000 2.868 304 K HA 0.592 4.962 4.320 0.083 0.000 0.304 304 K C -0.844 175.787 176.600 0.052 0.000 1.007 304 K CA -0.321 55.995 56.287 0.047 0.000 1.123 304 K CB 0.793 33.303 32.500 0.017 0.000 1.408 304 K HN 0.404 nan 8.250 nan 0.000 0.522 305 F N 0.000 119.938 119.950 -0.020 0.000 2.286 305 F HA 0.000 4.583 4.527 0.094 0.000 0.279 305 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 305 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574