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 1gul_1_G DATA FIRST_RESID 4 DATA SEQUENCE RPKLHYPNGR GRMESVRWVL AAAGVEFDEE FLETKEQLYK LQDGNHLLFQ DATA SEQUENCE QVPMVEIDGM KLVQTRSILH YIADKHNLFG KNLKERTLID MYVEGTLDLL DATA SEQUENCE ELLIMHPFLK PDDQQKEVVN MAQKAIIRYF PVFEKILRGH GQSFLVGNQL DATA SEQUENCE SLADVILLQT ILALEEKIPN ILSAFPFLQE YTVKLSNIPT IKRFLEPGSK DATA SEQUENCE KKPPPDEIYV RTVYNIF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.355 176.300 0.091 0.000 0.893 4 R CA 0.000 56.146 56.100 0.077 0.000 0.921 4 R CB 0.000 30.331 30.300 0.051 0.000 0.687 5 P HA 0.053 nan 4.420 nan 0.000 0.267 5 P C -1.365 175.991 177.300 0.094 0.000 1.200 5 P CA -0.103 63.059 63.100 0.103 0.000 0.772 5 P CB 0.620 32.374 31.700 0.091 0.000 0.855 6 K N 2.423 122.845 120.400 0.037 0.000 2.413 6 K HA 0.430 4.748 4.320 -0.003 0.000 0.257 6 K C -1.412 175.126 176.600 -0.104 0.000 0.946 6 K CA -0.710 55.553 56.287 -0.041 0.000 0.823 6 K CB 0.589 33.057 32.500 -0.053 0.000 1.109 6 K HN 0.199 nan 8.250 nan 0.000 0.427 7 L N 5.021 126.136 121.223 -0.181 0.000 2.272 7 L HA 0.300 4.639 4.340 -0.003 0.000 0.289 7 L C -0.298 176.399 176.870 -0.289 0.000 1.032 7 L CA -0.249 54.497 54.840 -0.157 0.000 0.810 7 L CB 1.060 43.053 42.059 -0.110 0.000 1.205 7 L HN 0.561 nan 8.230 nan 0.000 0.422 8 H N 4.467 123.587 119.070 0.083 0.000 2.556 8 H HA 0.478 5.033 4.556 -0.002 0.000 0.310 8 H C -1.236 174.301 175.328 0.348 0.000 1.057 8 H CA -0.270 55.865 56.048 0.145 0.000 1.264 8 H CB 1.374 31.197 29.762 0.102 0.000 1.404 8 H HN 0.504 nan 8.280 nan 0.000 0.462 9 Y N 2.430 122.878 120.300 0.247 0.000 2.765 9 Y HA 0.100 4.648 4.550 -0.003 0.000 0.350 9 Y C -2.753 173.389 175.900 0.403 0.000 1.196 9 Y CA -1.789 56.499 58.100 0.312 0.000 1.119 9 Y CB 1.361 39.996 38.460 0.291 0.000 1.368 9 Y HN 0.388 nan 8.280 nan 0.000 0.463 10 P HA 0.065 nan 4.420 nan 0.000 0.271 10 P C -0.863 176.605 177.300 0.280 0.000 1.233 10 P CA 0.102 63.268 63.100 0.110 0.000 0.789 10 P CB 0.463 32.135 31.700 -0.047 0.000 0.951 11 N N 0.667 119.320 118.700 -0.079 0.000 2.663 11 N HA 0.372 5.110 4.740 -0.003 0.000 0.250 11 N C -0.297 175.130 175.510 -0.139 0.000 1.129 11 N CA 0.208 52.894 53.050 -0.606 0.000 0.995 11 N CB -0.933 36.807 38.487 -1.245 0.000 1.324 11 N HN 0.554 nan 8.380 nan 0.000 0.512 12 G N 1.603 110.435 108.800 0.052 0.000 2.441 12 G HA2 0.164 4.122 3.960 -0.003 0.000 0.294 12 G HA3 0.164 4.122 3.960 -0.003 0.000 0.294 12 G C 0.280 175.178 174.900 -0.003 0.000 1.393 12 G CA -0.670 44.309 45.100 -0.202 0.000 0.796 12 G HN 0.334 nan 8.290 nan 0.000 0.494 13 R N -0.319 120.066 120.500 -0.191 0.000 2.078 13 R HA 0.235 4.574 4.340 -0.003 0.000 0.224 13 R C 2.237 178.649 176.300 0.187 0.000 1.149 13 R CA 1.829 57.940 56.100 0.019 0.000 0.916 13 R CB -0.922 29.367 30.300 -0.018 0.000 0.821 13 R HN 1.416 nan 8.270 nan 0.000 0.434 14 G N 0.600 109.566 108.800 0.277 0.000 2.652 14 G HA2 -0.410 3.548 3.960 -0.003 0.000 0.318 14 G HA3 -0.410 3.548 3.960 -0.003 0.000 0.318 14 G C 0.555 175.590 174.900 0.225 0.000 1.295 14 G CA 0.954 46.333 45.100 0.465 0.000 0.999 14 G HN 0.433 nan 8.290 nan 0.000 0.548 15 R N -0.661 119.948 120.500 0.182 0.000 2.246 15 R HA 0.214 4.552 4.340 -0.003 0.000 0.199 15 R C 2.562 178.741 176.300 -0.202 0.000 0.984 15 R CA 1.117 57.213 56.100 -0.006 0.000 1.015 15 R CB -0.152 30.170 30.300 0.036 0.000 0.930 15 R HN 0.426 nan 8.270 nan 0.000 0.475 16 M N 1.197 120.474 119.600 -0.539 0.000 2.394 16 M HA -0.063 4.415 4.480 -0.003 0.000 0.264 16 M C 1.693 177.884 176.300 -0.182 0.000 1.073 16 M CA 1.508 56.496 55.300 -0.520 0.000 1.111 16 M CB 0.088 32.089 32.600 -0.999 0.000 1.401 16 M HN -0.123 nan 8.290 nan 0.000 0.448 17 E N -0.395 119.777 120.200 -0.047 0.000 2.130 17 E HA -0.160 4.189 4.350 -0.003 0.000 0.196 17 E C 1.719 178.456 176.600 0.229 0.000 0.998 17 E CA 1.928 58.412 56.400 0.140 0.000 0.806 17 E CB -0.168 29.660 29.700 0.214 0.000 0.738 17 E HN 0.607 nan 8.360 nan 0.000 0.459 18 S N -0.726 115.034 115.700 0.100 0.000 2.382 18 S HA -0.150 4.318 4.470 -0.003 0.000 0.228 18 S C 2.063 176.684 174.600 0.035 0.000 1.027 18 S CA 1.190 59.433 58.200 0.072 0.000 0.991 18 S CB -0.313 62.868 63.200 -0.031 0.000 0.823 18 S HN 0.146 nan 8.310 nan 0.000 0.469 19 V N 2.340 122.223 119.914 -0.053 0.000 2.343 19 V HA -0.187 3.931 4.120 -0.003 0.000 0.247 19 V C 2.481 178.450 176.094 -0.209 0.000 1.051 19 V CA 1.673 63.892 62.300 -0.135 0.000 1.036 19 V CB -0.714 30.995 31.823 -0.189 0.000 0.654 19 V HN 0.389 nan 8.190 nan 0.000 0.451 20 R N -1.255 119.142 120.500 -0.171 0.000 2.073 20 R HA -0.207 4.131 4.340 -0.003 0.000 0.234 20 R C 2.163 178.271 176.300 -0.320 0.000 1.134 20 R CA 2.162 58.143 56.100 -0.199 0.000 0.952 20 R CB -0.530 29.855 30.300 0.141 0.000 0.850 20 R HN 0.503 nan 8.270 nan 0.000 0.433 21 W N 0.528 121.611 121.300 -0.362 0.000 2.318 21 W HA -0.223 4.436 4.660 -0.002 0.000 0.313 21 W C 2.237 178.485 176.519 -0.451 0.000 1.221 21 W CA 1.257 58.257 57.345 -0.575 0.000 1.266 21 W CB -0.544 28.758 29.460 -0.262 0.000 1.150 21 W HN -0.135 nan 8.180 nan 0.000 0.496 22 V N 0.180 120.073 119.914 -0.035 0.000 2.307 22 V HA -0.299 3.820 4.120 -0.003 0.000 0.245 22 V C 2.145 178.146 176.094 -0.155 0.000 1.045 22 V CA 1.642 63.892 62.300 -0.083 0.000 1.024 22 V CB -1.113 30.662 31.823 -0.079 0.000 0.651 22 V HN 0.166 nan 8.190 nan 0.000 0.449 23 L N 0.131 121.248 121.223 -0.178 0.000 1.990 23 L HA -0.245 4.094 4.340 -0.003 0.000 0.213 23 L C 2.790 179.599 176.870 -0.101 0.000 1.072 23 L CA 1.911 56.667 54.840 -0.141 0.000 0.755 23 L CB -0.863 41.104 42.059 -0.153 0.000 0.889 23 L HN 0.382 nan 8.230 nan 0.000 0.432 24 A N -0.143 122.592 122.820 -0.142 0.000 1.892 24 A HA -0.267 4.052 4.320 -0.003 0.000 0.218 24 A C 2.499 179.964 177.584 -0.199 0.000 1.188 24 A CA 2.136 54.045 52.037 -0.213 0.000 0.631 24 A CB -0.912 17.710 19.000 -0.631 0.000 0.822 24 A HN 0.465 nan 8.150 nan 0.000 0.447 25 A N -0.359 122.328 122.820 -0.222 0.000 1.908 25 A HA 0.158 4.476 4.320 -0.003 0.000 0.218 25 A C 2.354 179.878 177.584 -0.101 0.000 1.181 25 A CA 2.027 53.999 52.037 -0.109 0.000 0.627 25 A CB -0.923 18.055 19.000 -0.037 0.000 0.818 25 A HN 1.219 nan 8.150 nan 0.000 0.445 26 A N -1.713 121.011 122.820 -0.160 0.000 2.239 26 A HA 0.379 4.698 4.320 -0.003 0.000 0.209 26 A C 1.834 179.308 177.584 -0.185 0.000 1.171 26 A CA 1.263 53.164 52.037 -0.227 0.000 0.768 26 A CB -1.133 17.573 19.000 -0.490 0.000 0.790 26 A HN 1.956 nan 8.150 nan 0.000 0.478 27 G N -1.605 107.124 108.800 -0.118 0.000 2.143 27 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.248 27 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.248 27 G C 0.118 174.988 174.900 -0.051 0.000 0.991 27 G CA 0.234 45.295 45.100 -0.066 0.000 0.689 27 G HN 0.820 nan 8.290 nan 0.000 0.522 28 V N 0.631 120.507 119.914 -0.064 0.000 2.432 28 V HA 0.413 4.531 4.120 -0.003 0.000 0.275 28 V C 0.710 176.865 176.094 0.100 0.000 1.043 28 V CA -0.513 61.794 62.300 0.011 0.000 0.925 28 V CB 1.625 33.434 31.823 -0.023 0.000 0.985 28 V HN 0.401 nan 8.190 nan 0.000 0.466 29 E N 3.787 124.019 120.200 0.054 0.000 2.313 29 E HA 0.637 4.986 4.350 -0.003 0.000 0.272 29 E C -1.002 175.647 176.600 0.081 0.000 1.038 29 E CA -0.207 56.170 56.400 -0.039 0.000 0.863 29 E CB 1.394 31.046 29.700 -0.079 0.000 1.060 29 E HN 0.594 nan 8.360 nan 0.000 0.402 30 F N -0.809 119.130 119.950 -0.020 0.000 2.745 30 F HA 0.495 5.021 4.527 -0.002 0.000 0.316 30 F C -1.032 174.743 175.800 -0.043 0.000 1.155 30 F CA -1.225 56.760 58.000 -0.026 0.000 0.937 30 F CB 1.041 40.026 39.000 -0.025 0.000 1.361 30 F HN 0.147 nan 8.300 nan 0.000 0.472 31 D N 0.040 120.584 120.400 0.241 0.000 2.392 31 D HA 0.468 5.106 4.640 -0.003 0.000 0.246 31 D C -1.272 175.080 176.300 0.087 0.000 1.013 31 D CA -0.453 53.590 54.000 0.071 0.000 0.993 31 D CB 2.245 43.026 40.800 -0.031 0.000 1.219 31 D HN 0.663 nan 8.370 nan 0.000 0.538 32 E N 0.211 120.331 120.200 -0.134 0.000 2.272 32 E HA 0.308 4.656 4.350 -0.003 0.000 0.269 32 E C -1.079 175.130 176.600 -0.651 0.000 0.877 32 E CA -0.559 55.614 56.400 -0.378 0.000 0.755 32 E CB 2.805 32.216 29.700 -0.483 0.000 1.192 32 E HN 0.303 nan 8.360 nan 0.000 0.422 33 E N 3.236 123.034 120.200 -0.669 0.000 2.207 33 E HA 0.225 4.574 4.350 -0.003 0.000 0.250 33 E C -1.206 175.195 176.600 -0.332 0.000 0.890 33 E CA -0.547 55.550 56.400 -0.505 0.000 0.749 33 E CB 0.564 30.008 29.700 -0.426 0.000 1.193 33 E HN 0.245 nan 8.360 nan 0.000 0.423 34 F N 3.361 123.328 119.950 0.029 0.000 2.484 34 F HA 0.214 4.739 4.527 -0.003 0.000 0.360 34 F C 0.454 176.277 175.800 0.037 0.000 1.101 34 F CA -0.413 57.620 58.000 0.055 0.000 1.251 34 F CB 0.391 39.425 39.000 0.055 0.000 1.132 34 F HN 0.329 nan 8.300 nan 0.000 0.570 35 L N 3.704 125.090 121.223 0.270 0.000 2.292 35 L HA 0.332 4.671 4.340 -0.003 0.000 0.284 35 L C 0.658 177.537 176.870 0.016 0.000 1.065 35 L CA -0.007 54.880 54.840 0.078 0.000 0.806 35 L CB 1.035 43.068 42.059 -0.043 0.000 1.175 35 L HN 0.701 nan 8.230 nan 0.000 0.431 36 E N 0.330 120.515 120.200 -0.024 0.000 2.453 36 E HA 0.085 4.433 4.350 -0.003 0.000 0.211 36 E C 0.090 176.625 176.600 -0.108 0.000 0.897 36 E CA 0.156 56.525 56.400 -0.053 0.000 1.063 36 E CB 1.147 30.844 29.700 -0.005 0.000 1.080 36 E HN 0.756 nan 8.360 nan 0.000 0.512 37 T N -2.248 112.225 114.554 -0.134 0.000 2.864 37 T HA 0.373 4.721 4.350 -0.003 0.000 0.299 37 T C 0.396 174.951 174.700 -0.242 0.000 1.166 37 T CA -0.833 61.172 62.100 -0.158 0.000 1.007 37 T CB 2.420 71.236 68.868 -0.087 0.000 1.219 37 T HN -0.240 nan 8.240 nan 0.000 0.506 38 K N 0.405 120.648 120.400 -0.263 0.000 2.044 38 K HA -0.128 4.191 4.320 -0.003 0.000 0.210 38 K C 2.157 178.474 176.600 -0.472 0.000 1.049 38 K CA 1.930 57.965 56.287 -0.420 0.000 0.927 38 K CB -0.213 32.082 32.500 -0.342 0.000 0.713 38 K HN 0.748 nan 8.250 nan 0.000 0.443 39 E N 0.510 120.598 120.200 -0.187 0.000 2.058 39 E HA -0.284 4.064 4.350 -0.003 0.000 0.194 39 E C 1.883 178.486 176.600 0.006 0.000 0.997 39 E CA 1.756 58.159 56.400 0.005 0.000 0.801 39 E CB 0.019 29.763 29.700 0.074 0.000 0.746 39 E HN 0.465 nan 8.360 nan 0.000 0.450 40 Q N 0.167 119.941 119.800 -0.043 0.000 2.170 40 Q HA -0.167 4.171 4.340 -0.003 0.000 0.203 40 Q C 2.312 178.303 176.000 -0.015 0.000 0.976 40 Q CA 1.065 56.863 55.803 -0.008 0.000 0.858 40 Q CB -0.205 28.529 28.738 -0.007 0.000 0.907 40 Q HN 0.228 nan 8.270 nan 0.000 0.433 41 L N -0.302 120.848 121.223 -0.122 0.000 2.027 41 L HA -0.171 4.167 4.340 -0.003 0.000 0.206 41 L C 1.879 178.748 176.870 -0.002 0.000 1.074 41 L CA 1.769 56.541 54.840 -0.112 0.000 0.745 41 L CB -0.662 41.235 42.059 -0.271 0.000 0.898 41 L HN 0.092 nan 8.230 nan 0.000 0.433 42 Y N 0.862 121.174 120.300 0.019 0.000 2.151 42 Y HA -0.278 4.270 4.550 -0.003 0.000 0.284 42 Y C 2.475 178.399 175.900 0.039 0.000 1.166 42 Y CA 1.789 59.907 58.100 0.029 0.000 1.163 42 Y CB -0.903 37.568 38.460 0.018 0.000 0.974 42 Y HN 0.321 nan 8.280 nan 0.000 0.511 43 K N -0.886 119.650 120.400 0.226 0.000 2.147 43 K HA -0.152 4.166 4.320 -0.003 0.000 0.205 43 K C 1.967 178.674 176.600 0.178 0.000 1.049 43 K CA 1.168 57.552 56.287 0.162 0.000 0.936 43 K CB -0.459 32.112 32.500 0.118 0.000 0.722 43 K HN 0.137 nan 8.250 nan 0.000 0.446 44 L N 1.885 123.205 121.223 0.162 0.000 2.056 44 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 44 L C 2.177 179.189 176.870 0.237 0.000 1.078 44 L CA 1.715 56.672 54.840 0.196 0.000 0.749 44 L CB -0.398 41.706 42.059 0.074 0.000 0.901 44 L HN 0.176 nan 8.230 nan 0.000 0.433 45 Q N -1.052 118.851 119.800 0.171 0.000 2.016 45 Q HA -0.242 4.097 4.340 -0.003 0.000 0.200 45 Q C 1.893 177.938 176.000 0.076 0.000 0.978 45 Q CA 1.749 57.634 55.803 0.136 0.000 0.833 45 Q CB -0.189 28.669 28.738 0.199 0.000 0.895 45 Q HN 0.531 nan 8.270 nan 0.000 0.427 46 D N -0.184 120.273 120.400 0.095 0.000 2.133 46 D HA -0.140 4.498 4.640 -0.003 0.000 0.195 46 D C 1.585 177.862 176.300 -0.039 0.000 0.997 46 D CA 1.504 55.521 54.000 0.029 0.000 0.840 46 D CB -0.348 40.476 40.800 0.041 0.000 0.947 46 D HN 0.301 nan 8.370 nan 0.000 0.452 47 G N -1.127 107.640 108.800 -0.055 0.000 2.956 47 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.207 47 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.207 47 G C 0.154 174.694 174.900 -0.600 0.000 1.162 47 G CA 0.256 45.185 45.100 -0.284 0.000 0.796 47 G HN 0.286 nan 8.290 nan 0.000 0.527 48 N N 0.144 118.637 118.700 -0.346 0.000 2.780 48 N HA -0.131 4.607 4.740 -0.003 0.000 0.248 48 N C 0.343 175.643 175.510 -0.351 0.000 1.102 48 N CA 0.846 53.724 53.050 -0.287 0.000 0.697 48 N CB -1.487 36.869 38.487 -0.218 0.000 1.028 48 N HN 0.567 nan 8.380 nan 0.000 0.554 49 H N -0.494 118.541 119.070 -0.059 0.000 2.547 49 H HA 0.223 4.778 4.556 -0.002 0.000 0.272 49 H C 0.865 176.136 175.328 -0.096 0.000 0.971 49 H CA 0.304 56.297 56.048 -0.091 0.000 1.245 49 H CB 0.881 30.564 29.762 -0.132 0.000 1.440 49 H HN 0.234 nan 8.280 nan 0.000 0.540 50 L N 2.302 123.557 121.223 0.053 0.000 2.264 50 L HA 0.061 4.400 4.340 -0.003 0.000 0.287 50 L C 1.375 178.214 176.870 -0.052 0.000 1.039 50 L CA -0.397 54.456 54.840 0.022 0.000 0.829 50 L CB 1.754 43.855 42.059 0.071 0.000 1.211 50 L HN 0.041 nan 8.230 nan 0.000 0.427 51 L N 3.697 124.832 121.223 -0.147 0.000 2.051 51 L HA -0.191 4.147 4.340 -0.003 0.000 0.214 51 L C 1.159 177.737 176.870 -0.487 0.000 1.076 51 L CA 2.354 56.963 54.840 -0.385 0.000 0.758 51 L CB -0.239 41.479 42.059 -0.568 0.000 0.890 51 L HN 0.469 nan 8.230 nan 0.000 0.433 52 F N -0.840 119.124 119.950 0.023 0.000 2.735 52 F HA 0.278 4.803 4.527 -0.003 0.000 0.308 52 F C 0.793 176.613 175.800 0.033 0.000 1.112 52 F CA -0.563 57.450 58.000 0.022 0.000 1.235 52 F CB 0.105 39.115 39.000 0.017 0.000 1.027 52 F HN 0.031 nan 8.300 nan 0.000 0.528 53 Q N -0.790 119.099 119.800 0.148 0.000 2.424 53 Q HA -0.229 4.110 4.340 -0.003 0.000 0.234 53 Q C -0.242 175.847 176.000 0.149 0.000 0.748 53 Q CA 0.909 56.795 55.803 0.138 0.000 1.286 53 Q CB -1.921 26.901 28.738 0.139 0.000 1.494 53 Q HN 0.539 nan 8.270 nan 0.000 0.683 54 Q N -0.367 119.526 119.800 0.155 0.000 2.496 54 Q HA 0.774 5.113 4.340 -0.003 0.000 0.286 54 Q C -0.098 175.998 176.000 0.161 0.000 1.103 54 Q CA -0.648 55.238 55.803 0.138 0.000 0.813 54 Q CB 2.557 31.355 28.738 0.100 0.000 1.444 54 Q HN 0.109 nan 8.270 nan 0.000 0.443 55 V N -2.318 117.712 119.914 0.192 0.000 2.881 55 V HA 0.665 4.783 4.120 -0.003 0.000 0.316 55 V C -2.571 173.703 176.094 0.300 0.000 1.070 55 V CA -2.540 59.929 62.300 0.282 0.000 0.976 55 V CB 0.920 32.992 31.823 0.415 0.000 1.038 55 V HN 0.580 nan 8.190 nan 0.000 0.446 56 P HA 0.299 nan 4.420 nan 0.000 0.269 56 P C -0.677 176.728 177.300 0.175 0.000 1.209 56 P CA 0.006 63.247 63.100 0.235 0.000 0.776 56 P CB 0.398 32.105 31.700 0.012 0.000 0.876 57 M N 2.791 122.511 119.600 0.200 0.000 2.386 57 M HA 0.405 4.884 4.480 -0.003 0.000 0.293 57 M C -2.020 174.386 176.300 0.177 0.000 1.120 57 M CA -0.880 54.507 55.300 0.145 0.000 0.909 57 M CB 2.293 34.953 32.600 0.100 0.000 1.661 57 M HN 0.008 nan 8.290 nan 0.000 0.452 58 V N 4.085 124.064 119.914 0.108 0.000 2.638 58 V HA 0.409 4.528 4.120 -0.003 0.000 0.306 58 V C -0.719 175.419 176.094 0.075 0.000 1.052 58 V CA -0.728 61.626 62.300 0.090 0.000 0.885 58 V CB 2.316 34.146 31.823 0.012 0.000 0.999 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 E N 5.105 125.368 120.200 0.105 0.000 2.081 59 E HA 0.639 4.988 4.350 -0.003 0.000 0.281 59 E C -0.798 175.832 176.600 0.051 0.000 0.986 59 E CA -0.192 56.250 56.400 0.071 0.000 0.796 59 E CB 2.300 32.060 29.700 0.099 0.000 1.085 59 E HN 0.565 nan 8.360 nan 0.000 0.398 60 I N 2.007 122.592 120.570 0.024 0.000 2.752 60 I HA 0.123 4.291 4.170 -0.003 0.000 0.295 60 I C -1.178 174.957 176.117 0.030 0.000 1.219 60 I CA -0.486 60.847 61.300 0.055 0.000 1.030 60 I CB 1.780 39.837 38.000 0.095 0.000 1.259 60 I HN 0.351 nan 8.210 nan 0.000 0.423 61 D N 5.409 125.858 120.400 0.082 0.000 2.751 61 D HA -0.189 4.449 4.640 -0.003 0.000 0.233 61 D C 0.930 177.246 176.300 0.027 0.000 1.149 61 D CA 1.872 55.921 54.000 0.081 0.000 0.682 61 D CB -1.255 39.649 40.800 0.173 0.000 1.068 61 D HN 1.264 nan 8.370 nan 0.000 0.429 62 G N -1.846 106.965 108.800 0.019 0.000 2.162 62 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.260 62 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.260 62 G C 0.333 175.222 174.900 -0.017 0.000 0.976 62 G CA 0.826 45.930 45.100 0.006 0.000 0.655 62 G HN 0.464 nan 8.290 nan 0.000 0.533 63 M N -0.923 118.647 119.600 -0.049 0.000 2.762 63 M HA 0.598 5.076 4.480 -0.003 0.000 0.306 63 M C 0.117 176.384 176.300 -0.055 0.000 1.223 63 M CA -0.664 54.590 55.300 -0.076 0.000 0.896 63 M CB 1.827 34.329 32.600 -0.163 0.000 1.684 63 M HN -0.055 nan 8.290 nan 0.000 0.491 64 K N 2.302 122.671 120.400 -0.051 0.000 2.499 64 K HA 0.494 4.813 4.320 -0.003 0.000 0.215 64 K C -1.369 175.203 176.600 -0.046 0.000 1.041 64 K CA -0.186 56.085 56.287 -0.027 0.000 1.031 64 K CB 0.339 32.835 32.500 -0.008 0.000 1.479 64 K HN 0.537 nan 8.250 nan 0.000 0.518 65 L N 2.527 123.717 121.223 -0.055 0.000 2.417 65 L HA 0.409 4.747 4.340 -0.003 0.000 0.268 65 L C 0.474 177.345 176.870 0.002 0.000 1.158 65 L CA -0.793 54.017 54.840 -0.050 0.000 0.819 65 L CB 0.729 42.740 42.059 -0.080 0.000 1.112 65 L HN 0.224 nan 8.230 nan 0.000 0.458 66 V N -0.437 119.491 119.914 0.023 0.000 3.102 66 V HA 0.594 4.713 4.120 -0.003 0.000 0.312 66 V C -1.076 175.072 176.094 0.090 0.000 1.135 66 V CA -0.758 61.584 62.300 0.070 0.000 1.022 66 V CB 1.922 33.801 31.823 0.092 0.000 1.056 66 V HN 0.847 nan 8.190 nan 0.000 0.436 67 Q N 0.939 120.797 119.800 0.096 0.000 2.476 67 Q HA -0.126 4.213 4.340 -0.003 0.000 0.256 67 Q C 0.882 176.887 176.000 0.009 0.000 1.269 67 Q CA 0.842 56.683 55.803 0.064 0.000 0.627 67 Q CB -1.663 27.126 28.738 0.086 0.000 0.751 67 Q HN 1.230 nan 8.270 nan 0.000 0.317 68 T N 1.779 116.326 114.554 -0.011 0.000 2.620 68 T HA -0.270 4.079 4.350 -0.003 0.000 0.267 68 T C 1.706 176.342 174.700 -0.106 0.000 1.044 68 T CA 2.146 64.213 62.100 -0.054 0.000 1.161 68 T CB -0.029 68.807 68.868 -0.052 0.000 0.862 68 T HN 0.498 nan 8.240 nan 0.000 0.438 69 R N 0.963 121.386 120.500 -0.128 0.000 2.120 69 R HA 0.000 4.339 4.340 -0.003 0.000 0.234 69 R C 2.923 178.904 176.300 -0.531 0.000 1.123 69 R CA 1.451 57.371 56.100 -0.300 0.000 0.975 69 R CB -0.348 29.827 30.300 -0.208 0.000 0.866 69 R HN 0.287 nan 8.270 nan 0.000 0.446 70 S N 0.910 116.483 115.700 -0.212 0.000 2.383 70 S HA -0.039 4.429 4.470 -0.003 0.000 0.227 70 S C 1.974 176.582 174.600 0.014 0.000 1.026 70 S CA 0.896 59.065 58.200 -0.051 0.000 0.981 70 S CB -0.118 63.121 63.200 0.064 0.000 0.818 70 S HN 0.192 nan 8.310 nan 0.000 0.472 71 I N 1.558 122.119 120.570 -0.015 0.000 2.179 71 I HA -0.186 3.982 4.170 -0.003 0.000 0.242 71 I C 2.098 178.249 176.117 0.057 0.000 1.088 71 I CA 1.133 62.456 61.300 0.040 0.000 1.357 71 I CB -0.418 37.580 38.000 -0.002 0.000 1.051 71 I HN 0.226 nan 8.210 nan 0.000 0.409 72 L N -0.214 120.971 121.223 -0.062 0.000 2.012 72 L HA -0.261 4.077 4.340 -0.003 0.000 0.210 72 L C 2.592 179.483 176.870 0.036 0.000 1.073 72 L CA 1.752 56.553 54.840 -0.065 0.000 0.748 72 L CB -1.086 40.884 42.059 -0.148 0.000 0.891 72 L HN 0.352 nan 8.230 nan 0.000 0.431 73 H N -2.164 116.971 119.070 0.109 0.000 2.353 73 H HA -0.248 4.306 4.556 -0.003 0.000 0.300 73 H C 2.137 177.619 175.328 0.257 0.000 1.090 73 H CA 1.608 57.803 56.048 0.244 0.000 1.327 73 H CB -0.121 29.855 29.762 0.356 0.000 1.383 73 H HN 0.261 nan 8.280 nan 0.000 0.508 74 Y N 1.589 122.032 120.300 0.240 0.000 2.097 74 Y HA -0.245 4.303 4.550 -0.003 0.000 0.282 74 Y C 2.229 178.220 175.900 0.151 0.000 1.152 74 Y CA 1.528 59.728 58.100 0.166 0.000 1.136 74 Y CB -0.448 38.075 38.460 0.104 0.000 0.975 74 Y HN 0.073 nan 8.280 nan 0.000 0.498 75 I N 0.129 120.763 120.570 0.106 0.000 2.226 75 I HA -0.339 3.829 4.170 -0.003 0.000 0.245 75 I C 2.702 178.870 176.117 0.085 0.000 1.100 75 I CA 1.226 62.564 61.300 0.064 0.000 1.374 75 I CB -0.881 37.178 38.000 0.097 0.000 1.057 75 I HN 0.339 nan 8.210 nan 0.000 0.413 76 A N 0.454 123.313 122.820 0.065 0.000 1.883 76 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 76 A C 2.018 179.674 177.584 0.119 0.000 1.186 76 A CA 2.237 54.303 52.037 0.050 0.000 0.624 76 A CB -0.636 18.287 19.000 -0.130 0.000 0.822 76 A HN 0.338 nan 8.150 nan 0.000 0.444 77 D N -0.606 119.884 120.400 0.150 0.000 2.219 77 D HA -0.059 4.580 4.640 -0.003 0.000 0.205 77 D C 1.567 177.795 176.300 -0.122 0.000 0.970 77 D CA 0.803 54.845 54.000 0.070 0.000 0.851 77 D CB -0.028 40.813 40.800 0.068 0.000 0.943 77 D HN 0.185 nan 8.370 nan 0.000 0.488 78 K N -0.181 120.053 120.400 -0.277 0.000 2.459 78 K HA 0.006 4.324 4.320 -0.003 0.000 0.193 78 K C 0.283 176.550 176.600 -0.555 0.000 1.030 78 K CA 0.402 56.408 56.287 -0.469 0.000 1.026 78 K CB -0.024 32.069 32.500 -0.677 0.000 0.809 78 K HN 0.336 nan 8.250 nan 0.000 0.504 79 H N -0.220 118.798 119.070 -0.085 0.000 2.637 79 H HA 0.213 4.767 4.556 -0.003 0.000 0.245 79 H C -0.425 174.878 175.328 -0.041 0.000 1.190 79 H CA -0.328 55.685 56.048 -0.057 0.000 0.934 79 H CB -0.020 29.709 29.762 -0.055 0.000 1.950 79 H HN 0.129 nan 8.280 nan 0.000 0.614 80 N N 1.424 120.152 118.700 0.046 0.000 2.721 80 N HA -0.188 4.550 4.740 -0.003 0.000 0.249 80 N C -0.376 175.154 175.510 0.033 0.000 1.072 80 N CA 0.245 53.315 53.050 0.034 0.000 0.710 80 N CB -0.596 37.895 38.487 0.006 0.000 0.993 80 N HN 0.477 nan 8.380 nan 0.000 0.547 81 L N -0.470 120.786 121.223 0.055 0.000 2.910 81 L HA 0.258 4.596 4.340 -0.003 0.000 0.252 81 L C 0.404 177.282 176.870 0.013 0.000 1.195 81 L CA -0.179 54.662 54.840 0.001 0.000 1.003 81 L CB 0.187 42.221 42.059 -0.042 0.000 1.328 81 L HN 0.076 nan 8.230 nan 0.000 0.540 82 F N 1.211 121.153 119.950 -0.015 0.000 2.805 82 F HA 0.553 5.079 4.527 -0.002 0.000 0.317 82 F C 1.150 176.931 175.800 -0.032 0.000 1.146 82 F CA -0.531 57.458 58.000 -0.018 0.000 1.265 82 F CB 0.178 39.163 39.000 -0.024 0.000 0.992 82 F HN 0.091 nan 8.300 nan 0.000 0.511 83 G N 1.310 110.225 108.800 0.192 0.000 2.698 83 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.225 83 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.225 83 G C 0.521 175.446 174.900 0.042 0.000 1.345 83 G CA -0.225 44.934 45.100 0.099 0.000 0.871 83 G HN 0.252 nan 8.290 nan 0.000 0.540 84 K N 0.201 120.608 120.400 0.012 0.000 2.477 84 K HA 0.206 4.524 4.320 -0.003 0.000 0.208 84 K C 0.400 176.987 176.600 -0.022 0.000 1.117 84 K CA 0.579 56.861 56.287 -0.008 0.000 1.039 84 K CB 0.654 33.148 32.500 -0.010 0.000 0.937 84 K HN 0.891 nan 8.250 nan 0.000 0.570 85 N N -1.627 117.056 118.700 -0.028 0.000 3.185 85 N HA 0.001 4.740 4.740 -0.003 0.000 0.238 85 N C 0.121 175.595 175.510 -0.061 0.000 1.451 85 N CA -0.733 52.291 53.050 -0.043 0.000 0.888 85 N CB 0.283 38.754 38.487 -0.027 0.000 1.413 85 N HN -0.205 nan 8.380 nan 0.000 0.511 86 L N 0.322 121.502 121.223 -0.071 0.000 2.051 86 L HA -0.097 4.242 4.340 -0.003 0.000 0.214 86 L C 1.663 178.492 176.870 -0.067 0.000 1.076 86 L CA 2.018 56.807 54.840 -0.085 0.000 0.758 86 L CB -0.831 41.185 42.059 -0.072 0.000 0.890 86 L HN 0.643 nan 8.230 nan 0.000 0.433 87 K N -0.019 120.356 120.400 -0.042 0.000 2.032 87 K HA -0.177 4.142 4.320 -0.003 0.000 0.209 87 K C 2.026 178.609 176.600 -0.028 0.000 1.048 87 K CA 1.861 58.131 56.287 -0.029 0.000 0.927 87 K CB -0.606 31.887 32.500 -0.012 0.000 0.712 87 K HN 0.539 nan 8.250 nan 0.000 0.441 88 E N 0.389 120.580 120.200 -0.014 0.000 2.031 88 E HA -0.159 4.190 4.350 -0.003 0.000 0.193 88 E C 2.311 178.917 176.600 0.010 0.000 0.994 88 E CA 0.823 57.227 56.400 0.007 0.000 0.800 88 E CB -0.145 29.571 29.700 0.028 0.000 0.752 88 E HN 0.217 nan 8.360 nan 0.000 0.447 89 R N 0.464 120.961 120.500 -0.005 0.000 2.103 89 R HA -0.171 4.167 4.340 -0.003 0.000 0.242 89 R C 2.278 178.572 176.300 -0.009 0.000 1.142 89 R CA 2.033 58.120 56.100 -0.022 0.000 0.960 89 R CB -0.261 29.893 30.300 -0.243 0.000 0.858 89 R HN 0.140 nan 8.270 nan 0.000 0.439 90 T N 1.247 115.761 114.554 -0.066 0.000 2.746 90 T HA -0.133 4.215 4.350 -0.003 0.000 0.267 90 T C 1.786 176.418 174.700 -0.113 0.000 1.039 90 T CA 1.393 63.451 62.100 -0.069 0.000 1.142 90 T CB -0.121 68.707 68.868 -0.066 0.000 0.866 90 T HN 0.183 nan 8.240 nan 0.000 0.444 91 L N 0.233 121.342 121.223 -0.190 0.000 2.027 91 L HA -0.015 4.323 4.340 -0.003 0.000 0.206 91 L C 2.529 178.951 176.870 -0.746 0.000 1.074 91 L CA 1.216 55.746 54.840 -0.516 0.000 0.745 91 L CB -0.564 41.248 42.059 -0.411 0.000 0.898 91 L HN 0.252 nan 8.230 nan 0.000 0.433 92 I N -0.149 120.259 120.570 -0.270 0.000 2.208 92 I HA -0.321 3.848 4.170 -0.003 0.000 0.245 92 I C 2.327 178.462 176.117 0.029 0.000 1.097 92 I CA 1.388 62.655 61.300 -0.056 0.000 1.363 92 I CB -0.427 37.654 38.000 0.134 0.000 1.051 92 I HN 0.362 nan 8.210 nan 0.000 0.413 93 D N 1.167 121.643 120.400 0.126 0.000 2.084 93 D HA -0.201 4.437 4.640 -0.003 0.000 0.194 93 D C 2.321 178.691 176.300 0.116 0.000 0.990 93 D CA 1.705 55.812 54.000 0.177 0.000 0.826 93 D CB -0.083 40.820 40.800 0.171 0.000 0.971 93 D HN 0.199 nan 8.370 nan 0.000 0.453 94 M N -0.735 118.884 119.600 0.032 0.000 2.108 94 M HA -0.205 4.274 4.480 -0.003 0.000 0.261 94 M C 2.150 178.628 176.300 0.295 0.000 1.066 94 M CA 1.093 56.460 55.300 0.111 0.000 1.107 94 M CB -0.377 32.255 32.600 0.054 0.000 1.356 94 M HN 0.116 nan 8.290 nan 0.000 0.406 95 Y N -0.122 120.297 120.300 0.197 0.000 2.181 95 Y HA -0.154 4.394 4.550 -0.003 0.000 0.288 95 Y C 2.586 178.611 175.900 0.208 0.000 1.146 95 Y CA 0.745 59.016 58.100 0.286 0.000 1.164 95 Y CB -1.516 37.115 38.460 0.285 0.000 0.982 95 Y HN -0.018 nan 8.280 nan 0.000 0.515 96 V N 0.333 120.428 119.914 0.301 0.000 2.295 96 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 96 V C 2.322 178.498 176.094 0.137 0.000 1.049 96 V CA 2.039 64.430 62.300 0.153 0.000 1.024 96 V CB -0.453 31.423 31.823 0.089 0.000 0.648 96 V HN 0.326 nan 8.190 nan 0.000 0.447 97 E N 0.532 120.830 120.200 0.163 0.000 2.077 97 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 97 E C 2.346 179.028 176.600 0.136 0.000 0.989 97 E CA 1.519 57.999 56.400 0.133 0.000 0.800 97 E CB -0.788 28.992 29.700 0.135 0.000 0.746 97 E HN 0.623 nan 8.360 nan 0.000 0.452 98 G N 1.078 110.008 108.800 0.217 0.000 2.446 98 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.217 98 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.217 98 G C 1.703 176.651 174.900 0.081 0.000 1.168 98 G CA 1.629 46.900 45.100 0.285 0.000 0.771 98 G HN 0.250 nan 8.290 nan 0.000 0.551 99 T N 1.645 116.253 114.554 0.090 0.000 2.684 99 T HA -0.062 4.286 4.350 -0.003 0.000 0.267 99 T C 2.385 176.990 174.700 -0.159 0.000 1.036 99 T CA 0.955 62.997 62.100 -0.097 0.000 1.148 99 T CB -0.270 68.577 68.868 -0.035 0.000 0.863 99 T HN 0.147 nan 8.240 nan 0.000 0.436 100 L N 0.945 122.128 121.223 -0.067 0.000 2.187 100 L HA -0.145 4.193 4.340 -0.003 0.000 0.213 100 L C 2.268 179.096 176.870 -0.070 0.000 1.100 100 L CA 1.109 55.913 54.840 -0.061 0.000 0.765 100 L CB -0.631 41.416 42.059 -0.019 0.000 0.904 100 L HN 0.188 nan 8.230 nan 0.000 0.437 101 D N -0.322 120.033 120.400 -0.074 0.000 2.219 101 D HA -0.134 4.505 4.640 -0.003 0.000 0.205 101 D C 1.963 178.183 176.300 -0.133 0.000 0.970 101 D CA 0.779 54.747 54.000 -0.054 0.000 0.851 101 D CB 0.117 40.940 40.800 0.038 0.000 0.943 101 D HN 0.145 nan 8.370 nan 0.000 0.488 102 L N 0.270 121.297 121.223 -0.326 0.000 2.068 102 L HA 0.039 4.377 4.340 -0.003 0.000 0.204 102 L C 1.944 178.702 176.870 -0.186 0.000 1.076 102 L CA 1.067 55.689 54.840 -0.364 0.000 0.753 102 L CB -0.810 40.833 42.059 -0.693 0.000 0.910 102 L HN -0.028 nan 8.230 nan 0.000 0.439 103 L N 0.022 121.147 121.223 -0.164 0.000 2.129 103 L HA -0.216 4.122 4.340 -0.003 0.000 0.212 103 L C 2.405 179.253 176.870 -0.037 0.000 1.087 103 L CA 1.821 56.606 54.840 -0.092 0.000 0.757 103 L CB -0.711 41.294 42.059 -0.089 0.000 0.896 103 L HN 0.431 nan 8.230 nan 0.000 0.434 104 E N -0.358 119.824 120.200 -0.030 0.000 2.130 104 E HA -0.234 4.115 4.350 -0.003 0.000 0.196 104 E C 2.122 178.748 176.600 0.043 0.000 0.998 104 E CA 1.639 58.047 56.400 0.014 0.000 0.806 104 E CB -0.395 29.311 29.700 0.010 0.000 0.738 104 E HN 0.595 nan 8.360 nan 0.000 0.459 105 L N -0.311 120.926 121.223 0.023 0.000 2.042 105 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 105 L C 2.231 179.149 176.870 0.080 0.000 1.076 105 L CA 0.676 55.546 54.840 0.051 0.000 0.749 105 L CB -0.564 41.502 42.059 0.010 0.000 0.893 105 L HN 0.268 nan 8.230 nan 0.000 0.432 106 L N -0.206 121.038 121.223 0.035 0.000 2.056 106 L HA -0.164 4.175 4.340 -0.003 0.000 0.207 106 L C 2.500 179.446 176.870 0.126 0.000 1.078 106 L CA 1.788 56.653 54.840 0.042 0.000 0.749 106 L CB -0.819 41.242 42.059 0.004 0.000 0.901 106 L HN 0.222 nan 8.230 nan 0.000 0.433 107 I N -0.653 119.992 120.570 0.126 0.000 2.208 107 I HA -0.366 3.802 4.170 -0.003 0.000 0.245 107 I C 2.483 178.779 176.117 0.297 0.000 1.097 107 I CA 1.400 62.816 61.300 0.194 0.000 1.363 107 I CB -0.176 37.915 38.000 0.152 0.000 1.051 107 I HN 0.241 nan 8.210 nan 0.000 0.413 108 M N -1.115 118.633 119.600 0.247 0.000 2.319 108 M HA -0.153 4.325 4.480 -0.003 0.000 0.265 108 M C 2.309 178.792 176.300 0.305 0.000 1.068 108 M CA 1.153 56.632 55.300 0.299 0.000 1.118 108 M CB -0.825 31.887 32.600 0.187 0.000 1.395 108 M HN 0.262 nan 8.290 nan 0.000 0.435 109 H N 1.596 120.738 119.070 0.120 0.000 2.272 109 H HA -0.181 4.373 4.556 -0.003 0.000 0.289 109 H C -0.832 174.484 175.328 -0.021 0.000 1.100 109 H CA 2.707 58.784 56.048 0.049 0.000 1.209 109 H CB -1.238 28.536 29.762 0.020 0.000 1.348 109 H HN 0.141 nan 8.280 nan 0.000 0.481 110 P HA -0.126 nan 4.420 nan 0.000 0.223 110 P C 0.666 177.604 177.300 -0.604 0.000 1.144 110 P CA 1.296 64.122 63.100 -0.456 0.000 0.783 110 P CB -0.461 30.846 31.700 -0.654 0.000 0.771 111 F N -1.597 118.343 119.950 -0.018 0.000 2.693 111 F HA 0.187 4.712 4.527 -0.003 0.000 0.303 111 F C 1.366 177.187 175.800 0.036 0.000 1.097 111 F CA -0.294 57.715 58.000 0.016 0.000 1.330 111 F CB -0.425 38.562 39.000 -0.021 0.000 1.067 111 F HN -0.201 nan 8.300 nan 0.000 0.565 112 L N 0.598 121.849 121.223 0.046 0.000 2.456 112 L HA 0.250 4.589 4.340 -0.003 0.000 0.257 112 L C 0.106 176.972 176.870 -0.006 0.000 1.162 112 L CA -0.931 53.910 54.840 0.002 0.000 0.808 112 L CB 0.611 42.590 42.059 -0.133 0.000 1.136 112 L HN -0.145 nan 8.230 nan 0.000 0.466 113 K N 2.272 122.676 120.400 0.007 0.000 2.316 113 K HA 0.183 4.501 4.320 -0.003 0.000 0.289 113 K C -1.671 174.916 176.600 -0.020 0.000 1.070 113 K CA -2.038 54.252 56.287 0.006 0.000 0.928 113 K CB 0.083 32.593 32.500 0.016 0.000 1.039 113 K HN 0.175 nan 8.250 nan 0.000 0.480 114 P HA -0.373 nan 4.420 nan 0.000 0.228 114 P C 0.791 178.085 177.300 -0.010 0.000 1.153 114 P CA 1.758 64.842 63.100 -0.027 0.000 0.897 114 P CB 0.272 31.966 31.700 -0.010 0.000 0.782 115 D N -0.587 119.812 120.400 -0.000 0.000 2.097 115 D HA -0.171 4.467 4.640 -0.003 0.000 0.195 115 D C 1.311 177.619 176.300 0.015 0.000 0.989 115 D CA 1.588 55.593 54.000 0.009 0.000 0.827 115 D CB -0.918 39.888 40.800 0.010 0.000 0.966 115 D HN 0.044 nan 8.370 nan 0.000 0.456 116 D N -0.089 120.316 120.400 0.009 0.000 2.312 116 D HA -0.080 4.558 4.640 -0.003 0.000 0.211 116 D C 2.029 178.343 176.300 0.024 0.000 0.964 116 D CA 0.344 54.355 54.000 0.018 0.000 0.877 116 D CB -0.214 40.596 40.800 0.016 0.000 0.924 116 D HN 0.495 nan 8.370 nan 0.000 0.515 117 Q N -0.028 119.763 119.800 -0.014 0.000 2.124 117 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 117 Q C 1.940 178.062 176.000 0.203 0.000 0.977 117 Q CA 1.079 56.872 55.803 -0.017 0.000 0.850 117 Q CB 0.013 28.656 28.738 -0.158 0.000 0.901 117 Q HN 0.141 nan 8.270 nan 0.000 0.429 118 Q N 0.915 120.783 119.800 0.113 0.000 2.083 118 Q HA -0.122 4.216 4.340 -0.003 0.000 0.198 118 Q C 1.872 177.926 176.000 0.089 0.000 0.969 118 Q CA 1.242 57.108 55.803 0.106 0.000 0.838 118 Q CB -0.040 28.737 28.738 0.066 0.000 0.900 118 Q HN -0.001 nan 8.270 nan 0.000 0.436 119 K N 0.423 120.867 120.400 0.072 0.000 2.103 119 K HA -0.180 4.139 4.320 -0.003 0.000 0.207 119 K C 1.558 178.200 176.600 0.070 0.000 1.048 119 K CA 1.342 57.664 56.287 0.058 0.000 0.930 119 K CB 0.054 32.581 32.500 0.045 0.000 0.716 119 K HN 0.224 nan 8.250 nan 0.000 0.444 120 E N 0.440 120.704 120.200 0.107 0.000 2.110 120 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 120 E C 2.148 178.796 176.600 0.081 0.000 0.988 120 E CA 0.803 57.280 56.400 0.129 0.000 0.804 120 E CB -0.269 29.571 29.700 0.233 0.000 0.745 120 E HN 0.093 nan 8.360 nan 0.000 0.458 121 V N 0.950 120.908 119.914 0.073 0.000 2.343 121 V HA -0.212 3.906 4.120 -0.003 0.000 0.247 121 V C 2.571 178.663 176.094 -0.005 0.000 1.051 121 V CA 1.231 63.518 62.300 -0.022 0.000 1.036 121 V CB -0.479 31.337 31.823 -0.012 0.000 0.654 121 V HN 0.063 nan 8.190 nan 0.000 0.451 122 V N 0.669 120.596 119.914 0.021 0.000 2.332 122 V HA -0.306 3.813 4.120 -0.003 0.000 0.248 122 V C 2.370 178.471 176.094 0.011 0.000 1.055 122 V CA 2.525 64.835 62.300 0.018 0.000 1.038 122 V CB -0.972 30.866 31.823 0.025 0.000 0.651 122 V HN 0.653 nan 8.190 nan 0.000 0.450 123 N N 0.165 118.876 118.700 0.019 0.000 2.120 123 N HA -0.183 4.556 4.740 -0.003 0.000 0.188 123 N C 1.798 177.307 175.510 -0.003 0.000 1.024 123 N CA 1.984 55.042 53.050 0.014 0.000 0.852 123 N CB -0.279 38.225 38.487 0.028 0.000 1.003 123 N HN 0.468 nan 8.380 nan 0.000 0.424 124 M N -0.321 119.269 119.600 -0.016 0.000 2.108 124 M HA -0.128 4.350 4.480 -0.003 0.000 0.261 124 M C 2.242 178.500 176.300 -0.070 0.000 1.066 124 M CA 1.682 56.953 55.300 -0.048 0.000 1.107 124 M CB -0.512 32.043 32.600 -0.074 0.000 1.356 124 M HN 0.233 nan 8.290 nan 0.000 0.406 125 A N 0.552 123.345 122.820 -0.045 0.000 1.865 125 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 125 A C 2.084 179.642 177.584 -0.044 0.000 1.191 125 A CA 1.855 53.870 52.037 -0.037 0.000 0.623 125 A CB -0.861 18.140 19.000 0.003 0.000 0.826 125 A HN 0.603 nan 8.150 nan 0.000 0.444 126 Q N -0.652 119.135 119.800 -0.021 0.000 2.084 126 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 126 Q C 2.099 178.074 176.000 -0.041 0.000 0.978 126 Q CA 1.408 57.200 55.803 -0.017 0.000 0.844 126 Q CB -0.193 28.542 28.738 -0.004 0.000 0.898 126 Q HN 0.473 nan 8.270 nan 0.000 0.426 127 K N 0.519 120.897 120.400 -0.037 0.000 2.057 127 K HA -0.093 4.226 4.320 -0.003 0.000 0.207 127 K C 2.103 178.671 176.600 -0.053 0.000 1.049 127 K CA 1.147 57.427 56.287 -0.011 0.000 0.931 127 K CB -0.374 32.168 32.500 0.071 0.000 0.714 127 K HN 0.170 nan 8.250 nan 0.000 0.440 128 A N 1.823 124.526 122.820 -0.195 0.000 1.865 128 A HA -0.186 4.133 4.320 -0.003 0.000 0.217 128 A C 2.118 179.330 177.584 -0.620 0.000 1.191 128 A CA 1.522 53.194 52.037 -0.607 0.000 0.623 128 A CB -0.479 17.969 19.000 -0.920 0.000 0.826 128 A HN 0.114 nan 8.150 nan 0.000 0.444 129 I N -0.208 120.187 120.570 -0.292 0.000 2.226 129 I HA -0.186 3.982 4.170 -0.003 0.000 0.245 129 I C 2.339 178.494 176.117 0.063 0.000 1.100 129 I CA 1.108 62.419 61.300 0.018 0.000 1.374 129 I CB -1.068 37.018 38.000 0.144 0.000 1.057 129 I HN 0.315 nan 8.210 nan 0.000 0.413 130 I N -0.566 119.985 120.570 -0.031 0.000 2.628 130 I HA -0.109 4.060 4.170 -0.003 0.000 0.255 130 I C 2.601 178.631 176.117 -0.146 0.000 1.119 130 I CA 0.528 61.802 61.300 -0.043 0.000 1.448 130 I CB -0.093 37.877 38.000 -0.051 0.000 1.133 130 I HN 0.107 nan 8.210 nan 0.000 0.438 131 R N -0.419 119.925 120.500 -0.261 0.000 2.175 131 R HA -0.003 4.335 4.340 -0.003 0.000 0.202 131 R C 1.818 177.657 176.300 -0.768 0.000 1.018 131 R CA 0.956 56.746 56.100 -0.516 0.000 1.029 131 R CB 0.102 30.058 30.300 -0.574 0.000 0.959 131 R HN 0.150 nan 8.270 nan 0.000 0.480 132 Y N -1.316 118.860 120.300 -0.205 0.000 2.333 132 Y HA 0.152 4.700 4.550 -0.003 0.000 0.287 132 Y C 1.757 177.601 175.900 -0.093 0.000 1.149 132 Y CA 0.148 58.139 58.100 -0.182 0.000 1.193 132 Y CB -0.528 37.904 38.460 -0.047 0.000 1.175 132 Y HN -0.153 nan 8.280 nan 0.000 0.518 133 F N 0.807 120.682 119.950 -0.125 0.000 2.147 133 F HA -0.161 4.365 4.527 -0.002 0.000 0.301 133 F C -0.701 174.882 175.800 -0.361 0.000 1.084 133 F CA 0.967 58.712 58.000 -0.426 0.000 1.268 133 F CB -2.396 35.859 39.000 -1.241 0.000 1.009 133 F HN 0.108 nan 8.300 nan 0.000 0.486 134 P HA -0.075 nan 4.420 nan 0.000 0.221 134 P C 2.100 179.336 177.300 -0.107 0.000 1.150 134 P CA 1.007 64.146 63.100 0.064 0.000 0.800 134 P CB 0.025 31.781 31.700 0.092 0.000 0.787 135 V N -1.422 118.301 119.914 -0.317 0.000 2.323 135 V HA -0.183 3.935 4.120 -0.003 0.000 0.244 135 V C 2.120 177.930 176.094 -0.472 0.000 1.041 135 V CA 1.716 63.721 62.300 -0.493 0.000 1.025 135 V CB -1.307 30.041 31.823 -0.792 0.000 0.656 135 V HN -0.046 nan 8.190 nan 0.000 0.451 136 F N 0.729 120.557 119.950 -0.203 0.000 2.163 136 F HA -0.051 4.474 4.527 -0.002 0.000 0.297 136 F C 2.454 178.081 175.800 -0.288 0.000 1.094 136 F CA 1.410 59.228 58.000 -0.303 0.000 1.290 136 F CB -0.896 37.916 39.000 -0.314 0.000 1.017 136 F HN 0.170 nan 8.300 nan 0.000 0.483 137 E N 1.095 121.292 120.200 -0.005 0.000 2.070 137 E HA -0.281 4.067 4.350 -0.003 0.000 0.197 137 E C 2.191 178.674 176.600 -0.196 0.000 1.004 137 E CA 1.932 58.325 56.400 -0.012 0.000 0.805 137 E CB -0.237 29.595 29.700 0.219 0.000 0.744 137 E HN 0.333 nan 8.360 nan 0.000 0.451 138 K N -0.053 120.241 120.400 -0.176 0.000 2.148 138 K HA -0.099 4.219 4.320 -0.003 0.000 0.204 138 K C 2.126 178.551 176.600 -0.291 0.000 1.050 138 K CA 1.321 57.465 56.287 -0.239 0.000 0.942 138 K CB -0.184 32.216 32.500 -0.167 0.000 0.724 138 K HN 0.212 nan 8.250 nan 0.000 0.446 139 I N 1.115 121.523 120.570 -0.269 0.000 2.142 139 I HA -0.313 3.856 4.170 -0.003 0.000 0.240 139 I C 2.204 177.962 176.117 -0.597 0.000 1.078 139 I CA 1.227 62.342 61.300 -0.309 0.000 1.343 139 I CB -0.176 37.706 38.000 -0.196 0.000 1.046 139 I HN 0.215 nan 8.210 nan 0.000 0.405 140 L N 0.124 121.037 121.223 -0.517 0.000 2.046 140 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 140 L C 2.740 179.325 176.870 -0.474 0.000 1.077 140 L CA 1.393 55.942 54.840 -0.486 0.000 0.747 140 L CB -0.555 41.395 42.059 -0.181 0.000 0.896 140 L HN 0.235 nan 8.230 nan 0.000 0.432 141 R N 0.261 120.325 120.500 -0.727 0.000 2.115 141 R HA -0.105 4.233 4.340 -0.003 0.000 0.230 141 R C 2.131 178.153 176.300 -0.463 0.000 1.111 141 R CA 1.303 56.772 56.100 -1.051 0.000 0.976 141 R CB -0.345 29.203 30.300 -1.253 0.000 0.870 141 R HN 0.331 nan 8.270 nan 0.000 0.445 142 G N -0.675 107.890 108.800 -0.391 0.000 2.511 142 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.217 142 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.217 142 G C 0.851 175.705 174.900 -0.076 0.000 1.133 142 G CA 0.882 45.855 45.100 -0.213 0.000 0.792 142 G HN 0.678 nan 8.290 nan 0.000 0.539 143 H N -3.233 115.828 119.070 -0.015 0.000 3.241 143 H HA 0.325 4.879 4.556 -0.003 0.000 0.260 143 H C 1.775 177.138 175.328 0.060 0.000 1.084 143 H CA -0.309 55.759 56.048 0.033 0.000 1.203 143 H CB -0.372 29.424 29.762 0.057 0.000 1.524 143 H HN 0.275 nan 8.280 nan 0.000 0.521 144 G N 0.714 109.743 108.800 0.382 0.000 2.189 144 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.267 144 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.267 144 G C 0.204 175.297 174.900 0.322 0.000 0.975 144 G CA 0.589 45.882 45.100 0.322 0.000 0.644 144 G HN 0.642 nan 8.290 nan 0.000 0.537 145 Q N 0.009 120.056 119.800 0.410 0.000 2.396 145 Q HA 0.585 4.923 4.340 -0.003 0.000 0.221 145 Q C 1.210 177.283 176.000 0.122 0.000 1.025 145 Q CA 0.196 56.054 55.803 0.091 0.000 0.946 145 Q CB 0.622 29.259 28.738 -0.169 0.000 1.224 145 Q HN 0.223 nan 8.270 nan 0.000 0.539 146 S N -0.442 115.178 115.700 -0.134 0.000 2.575 146 S HA 0.164 4.633 4.470 -0.003 0.000 0.215 146 S C -0.479 173.712 174.600 -0.681 0.000 0.966 146 S CA 0.154 58.105 58.200 -0.416 0.000 0.911 146 S CB 0.075 62.879 63.200 -0.659 0.000 0.780 146 S HN 0.297 nan 8.310 nan 0.000 0.514 147 F N -0.107 119.998 119.950 0.258 0.000 2.577 147 F HA 0.496 5.021 4.527 -0.003 0.000 0.318 147 F C 0.909 176.911 175.800 0.336 0.000 1.065 147 F CA -1.366 56.807 58.000 0.288 0.000 0.929 147 F CB 0.900 39.975 39.000 0.126 0.000 1.237 147 F HN -0.200 nan 8.300 nan 0.000 0.468 148 L N 0.828 122.381 121.223 0.550 0.000 2.046 148 L HA -0.004 4.334 4.340 -0.003 0.000 0.208 148 L C -0.129 177.051 176.870 0.515 0.000 1.077 148 L CA 1.041 56.149 54.840 0.447 0.000 0.747 148 L CB -0.183 42.073 42.059 0.327 0.000 0.896 148 L HN 0.291 nan 8.230 nan 0.000 0.432 149 V N -1.461 118.691 119.914 0.397 0.000 2.760 149 V HA 0.507 4.626 4.120 -0.003 0.000 0.309 149 V C 0.661 176.849 176.094 0.157 0.000 1.077 149 V CA -0.363 62.102 62.300 0.276 0.000 0.910 149 V CB 1.370 33.339 31.823 0.242 0.000 1.008 149 V HN 0.326 nan 8.190 nan 0.000 0.424 150 G N 3.743 112.600 108.800 0.095 0.000 2.212 150 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.267 150 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.267 150 G C 0.640 175.544 174.900 0.008 0.000 1.002 150 G CA 0.962 46.083 45.100 0.034 0.000 0.729 150 G HN 1.413 nan 8.290 nan 0.000 0.517 151 N N -1.394 117.345 118.700 0.064 0.000 2.708 151 N HA -0.184 4.554 4.740 -0.003 0.000 0.249 151 N C 0.293 175.766 175.510 -0.062 0.000 1.097 151 N CA 2.418 55.570 53.050 0.170 0.000 0.710 151 N CB -1.014 37.531 38.487 0.097 0.000 1.032 151 N HN 1.422 nan 8.380 nan 0.000 0.551 152 Q N -1.821 117.716 119.800 -0.439 0.000 2.462 152 Q HA 0.576 4.915 4.340 -0.003 0.000 0.285 152 Q C -0.850 174.501 176.000 -1.083 0.000 1.035 152 Q CA -1.150 54.072 55.803 -0.969 0.000 0.799 152 Q CB 0.937 29.424 28.738 -0.418 0.000 1.452 152 Q HN 0.087 nan 8.270 nan 0.000 0.404 153 L N 2.125 122.687 121.223 -1.102 0.000 2.485 153 L HA 0.446 4.784 4.340 -0.003 0.000 0.275 153 L C -0.591 176.173 176.870 -0.176 0.000 1.207 153 L CA 1.047 55.628 54.840 -0.431 0.000 0.855 153 L CB 1.041 42.979 42.059 -0.202 0.000 1.114 153 L HN 0.891 nan 8.230 nan 0.000 0.485 154 S N 3.484 119.164 115.700 -0.034 0.000 2.661 154 S HA 0.381 4.849 4.470 -0.003 0.000 0.285 154 S C 0.396 174.974 174.600 -0.036 0.000 1.138 154 S CA -0.557 57.630 58.200 -0.021 0.000 0.855 154 S CB 0.932 64.155 63.200 0.038 0.000 1.136 154 S HN 0.680 nan 8.310 nan 0.000 0.484 155 L N 1.523 122.676 121.223 -0.116 0.000 2.127 155 L HA 0.149 4.488 4.340 -0.003 0.000 0.211 155 L C 2.538 179.355 176.870 -0.089 0.000 1.089 155 L CA 2.557 57.303 54.840 -0.157 0.000 0.757 155 L CB -1.422 40.425 42.059 -0.352 0.000 0.899 155 L HN 0.948 nan 8.230 nan 0.000 0.434 156 A N -0.699 122.108 122.820 -0.022 0.000 1.902 156 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 156 A C 1.994 179.586 177.584 0.013 0.000 1.181 156 A CA 1.908 53.975 52.037 0.051 0.000 0.623 156 A CB -0.771 18.365 19.000 0.227 0.000 0.818 156 A HN 0.576 nan 8.150 nan 0.000 0.443 157 D N -0.115 120.333 120.400 0.080 0.000 2.117 157 D HA -0.097 4.541 4.640 -0.003 0.000 0.198 157 D C 2.116 178.401 176.300 -0.025 0.000 0.982 157 D CA 1.561 55.632 54.000 0.119 0.000 0.828 157 D CB -0.405 40.526 40.800 0.217 0.000 0.967 157 D HN 0.279 nan 8.370 nan 0.000 0.464 158 V N 1.962 121.845 119.914 -0.051 0.000 2.295 158 V HA -0.210 3.909 4.120 -0.003 0.000 0.246 158 V C 2.517 178.438 176.094 -0.289 0.000 1.049 158 V CA 0.994 63.222 62.300 -0.120 0.000 1.024 158 V CB -0.316 31.483 31.823 -0.041 0.000 0.648 158 V HN 0.146 nan 8.190 nan 0.000 0.447 159 I N -0.257 120.181 120.570 -0.220 0.000 2.286 159 I HA -0.182 3.987 4.170 -0.003 0.000 0.248 159 I C 2.359 178.302 176.117 -0.290 0.000 1.115 159 I CA 1.532 62.677 61.300 -0.259 0.000 1.392 159 I CB -1.188 36.717 38.000 -0.158 0.000 1.065 159 I HN 0.334 nan 8.210 nan 0.000 0.418 160 L N 0.753 121.826 121.223 -0.251 0.000 2.027 160 L HA -0.146 4.192 4.340 -0.003 0.000 0.206 160 L C 2.354 179.081 176.870 -0.238 0.000 1.074 160 L CA 1.532 56.213 54.840 -0.266 0.000 0.745 160 L CB -0.912 40.919 42.059 -0.379 0.000 0.898 160 L HN 0.131 nan 8.230 nan 0.000 0.433 161 L N -0.056 121.019 121.223 -0.247 0.000 2.012 161 L HA -0.274 4.065 4.340 -0.003 0.000 0.210 161 L C 2.650 179.213 176.870 -0.511 0.000 1.073 161 L CA 2.449 57.109 54.840 -0.300 0.000 0.748 161 L CB -0.980 40.897 42.059 -0.304 0.000 0.891 161 L HN 0.676 nan 8.230 nan 0.000 0.431 162 Q N -1.458 117.822 119.800 -0.867 0.000 2.096 162 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 162 Q C 1.791 177.528 176.000 -0.439 0.000 0.982 162 Q CA 2.576 57.724 55.803 -1.092 0.000 0.850 162 Q CB -0.260 27.662 28.738 -1.361 0.000 0.901 162 Q HN 0.587 nan 8.270 nan 0.000 0.422 163 T N 1.250 115.619 114.554 -0.310 0.000 2.770 163 T HA -0.058 4.291 4.350 -0.003 0.000 0.263 163 T C 1.875 176.548 174.700 -0.044 0.000 1.039 163 T CA 1.284 63.295 62.100 -0.147 0.000 1.142 163 T CB -0.201 68.588 68.868 -0.131 0.000 0.868 163 T HN 0.264 nan 8.240 nan 0.000 0.435 164 I N 0.969 121.521 120.570 -0.030 0.000 2.163 164 I HA -0.176 3.993 4.170 -0.003 0.000 0.243 164 I C 2.271 178.406 176.117 0.030 0.000 1.085 164 I CA 1.337 62.668 61.300 0.052 0.000 1.347 164 I CB -0.365 37.593 38.000 -0.069 0.000 1.044 164 I HN 0.209 nan 8.210 nan 0.000 0.408 165 L N 0.264 121.475 121.223 -0.021 0.000 2.083 165 L HA -0.215 4.124 4.340 -0.003 0.000 0.209 165 L C 2.796 179.693 176.870 0.045 0.000 1.083 165 L CA 1.301 56.159 54.840 0.030 0.000 0.752 165 L CB -0.831 41.275 42.059 0.079 0.000 0.899 165 L HN 0.259 nan 8.230 nan 0.000 0.433 166 A N 0.053 122.887 122.820 0.024 0.000 1.930 166 A HA -0.125 4.194 4.320 -0.003 0.000 0.217 166 A C 2.277 179.869 177.584 0.013 0.000 1.175 166 A CA 1.239 53.291 52.037 0.026 0.000 0.627 166 A CB -0.523 18.480 19.000 0.005 0.000 0.815 166 A HN 0.340 nan 8.150 nan 0.000 0.443 167 L N -0.706 120.532 121.223 0.026 0.000 2.056 167 L HA -0.170 4.168 4.340 -0.003 0.000 0.207 167 L C 2.517 179.413 176.870 0.044 0.000 1.078 167 L CA 1.456 56.314 54.840 0.030 0.000 0.749 167 L CB -0.505 41.609 42.059 0.091 0.000 0.901 167 L HN 0.451 nan 8.230 nan 0.000 0.433 168 E N -0.036 120.204 120.200 0.066 0.000 2.209 168 E HA -0.254 4.095 4.350 -0.003 0.000 0.196 168 E C 1.920 178.543 176.600 0.038 0.000 0.993 168 E CA 1.027 57.463 56.400 0.061 0.000 0.819 168 E CB -0.044 29.692 29.700 0.059 0.000 0.745 168 E HN 0.553 nan 8.360 nan 0.000 0.477 169 E N 0.574 120.792 120.200 0.029 0.000 2.153 169 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 169 E C 1.761 178.365 176.600 0.006 0.000 0.988 169 E CA 0.865 57.276 56.400 0.018 0.000 0.811 169 E CB 0.131 29.840 29.700 0.015 0.000 0.746 169 E HN 0.161 nan 8.360 nan 0.000 0.466 170 K N -0.134 120.262 120.400 -0.007 0.000 2.276 170 K HA 0.174 4.493 4.320 -0.003 0.000 0.198 170 K C 0.530 177.129 176.600 -0.002 0.000 1.052 170 K CA 0.517 56.790 56.287 -0.022 0.000 0.984 170 K CB 0.938 33.392 32.500 -0.076 0.000 0.836 170 K HN 0.073 nan 8.250 nan 0.000 0.490 171 I N 1.962 122.542 120.570 0.018 0.000 2.641 171 I HA 0.144 4.312 4.170 -0.003 0.000 0.275 171 I C -2.313 173.842 176.117 0.063 0.000 1.129 171 I CA -1.849 59.474 61.300 0.039 0.000 1.094 171 I CB 1.905 39.931 38.000 0.043 0.000 1.232 171 I HN -0.232 nan 8.210 nan 0.000 0.503 172 P HA -0.151 nan 4.420 nan 0.000 0.218 172 P C 0.629 177.968 177.300 0.065 0.000 1.146 172 P CA 1.437 64.568 63.100 0.052 0.000 0.813 172 P CB -0.019 31.703 31.700 0.036 0.000 0.778 173 N N -1.160 117.585 118.700 0.076 0.000 2.275 173 N HA 0.056 4.794 4.740 -0.003 0.000 0.236 173 N C 1.217 176.811 175.510 0.140 0.000 1.154 173 N CA -0.355 52.748 53.050 0.088 0.000 0.866 173 N CB -0.906 37.622 38.487 0.068 0.000 1.093 173 N HN 0.156 nan 8.380 nan 0.000 0.515 174 I N 0.289 120.962 120.570 0.172 0.000 2.454 174 I HA -0.089 4.080 4.170 -0.003 0.000 0.254 174 I C 1.285 177.651 176.117 0.415 0.000 1.156 174 I CA 1.002 62.466 61.300 0.273 0.000 1.433 174 I CB 0.268 38.432 38.000 0.272 0.000 1.082 174 I HN 0.123 nan 8.210 nan 0.000 0.432 175 L N -0.042 121.358 121.223 0.294 0.000 2.592 175 L HA -0.015 4.323 4.340 -0.003 0.000 0.227 175 L C 2.412 179.449 176.870 0.278 0.000 1.127 175 L CA 0.603 55.630 54.840 0.312 0.000 0.884 175 L CB -0.342 41.777 42.059 0.100 0.000 1.065 175 L HN 0.363 nan 8.230 nan 0.000 0.457 176 S N 1.198 117.006 115.700 0.181 0.000 2.393 176 S HA -0.335 4.133 4.470 -0.003 0.000 0.235 176 S C 1.883 176.469 174.600 -0.024 0.000 1.061 176 S CA 1.507 59.748 58.200 0.068 0.000 1.129 176 S CB -0.594 62.638 63.200 0.052 0.000 1.011 176 S HN 0.409 nan 8.310 nan 0.000 0.436 177 A N 0.029 122.761 122.820 -0.147 0.000 2.259 177 A HA 0.467 4.785 4.320 -0.003 0.000 0.208 177 A C 0.178 177.265 177.584 -0.828 0.000 1.201 177 A CA -0.134 51.600 52.037 -0.504 0.000 0.824 177 A CB -0.611 17.971 19.000 -0.698 0.000 0.838 177 A HN 0.518 nan 8.150 nan 0.000 0.485 178 F N -0.543 119.440 119.950 0.055 0.000 2.550 178 F HA 0.325 4.851 4.527 -0.003 0.000 0.348 178 F C -1.907 173.912 175.800 0.030 0.000 1.219 178 F CA -2.290 55.739 58.000 0.049 0.000 1.203 178 F CB 1.259 40.253 39.000 -0.010 0.000 1.436 178 F HN -0.001 nan 8.300 nan 0.000 0.541 179 P HA -0.176 nan 4.420 nan 0.000 0.215 179 P C 1.733 179.009 177.300 -0.040 0.000 1.153 179 P CA 1.549 64.655 63.100 0.009 0.000 0.853 179 P CB 0.138 31.806 31.700 -0.054 0.000 0.788 180 F N -0.529 119.444 119.950 0.038 0.000 2.113 180 F HA -0.095 4.431 4.527 -0.002 0.000 0.297 180 F C 2.529 178.343 175.800 0.023 0.000 1.103 180 F CA 1.196 59.209 58.000 0.022 0.000 1.248 180 F CB -1.368 37.628 39.000 -0.006 0.000 0.999 180 F HN -0.247 nan 8.300 nan 0.000 0.475 181 L N -0.568 120.772 121.223 0.195 0.000 2.131 181 L HA -0.260 4.078 4.340 -0.003 0.000 0.210 181 L C 2.377 179.296 176.870 0.082 0.000 1.092 181 L CA 1.319 56.186 54.840 0.045 0.000 0.759 181 L CB -0.686 41.281 42.059 -0.153 0.000 0.903 181 L HN 0.232 nan 8.230 nan 0.000 0.435 182 Q N -0.476 119.363 119.800 0.065 0.000 2.079 182 Q HA -0.246 4.092 4.340 -0.003 0.000 0.200 182 Q C 2.152 178.167 176.000 0.025 0.000 0.974 182 Q CA 1.552 57.374 55.803 0.031 0.000 0.840 182 Q CB -0.060 28.685 28.738 0.013 0.000 0.898 182 Q HN 0.450 nan 8.270 nan 0.000 0.430 183 E N -0.143 120.063 120.200 0.010 0.000 2.047 183 E HA -0.228 4.120 4.350 -0.003 0.000 0.191 183 E C 1.813 178.436 176.600 0.039 0.000 0.987 183 E CA 0.920 57.315 56.400 -0.009 0.000 0.799 183 E CB -0.120 29.538 29.700 -0.071 0.000 0.752 183 E HN 0.372 nan 8.360 nan 0.000 0.449 184 Y N 1.390 121.654 120.300 -0.060 0.000 2.151 184 Y HA -0.286 4.262 4.550 -0.002 0.000 0.284 184 Y C 2.348 178.200 175.900 -0.080 0.000 1.166 184 Y CA 2.329 60.385 58.100 -0.073 0.000 1.163 184 Y CB -0.607 37.825 38.460 -0.045 0.000 0.974 184 Y HN -0.006 nan 8.280 nan 0.000 0.511 185 T N -0.223 114.338 114.554 0.011 0.000 2.746 185 T HA -0.188 4.161 4.350 -0.003 0.000 0.267 185 T C 2.031 176.673 174.700 -0.096 0.000 1.039 185 T CA 1.689 63.738 62.100 -0.085 0.000 1.142 185 T CB -0.729 68.139 68.868 -0.000 0.000 0.866 185 T HN 0.232 nan 8.240 nan 0.000 0.444 186 V N 1.677 121.557 119.914 -0.057 0.000 2.261 186 V HA -0.200 3.918 4.120 -0.003 0.000 0.246 186 V C 2.507 178.558 176.094 -0.071 0.000 1.047 186 V CA 1.632 63.903 62.300 -0.048 0.000 1.015 186 V CB -0.468 31.333 31.823 -0.036 0.000 0.642 186 V HN 0.489 nan 8.190 nan 0.000 0.446 187 K N -0.200 120.137 120.400 -0.104 0.000 2.032 187 K HA -0.164 4.155 4.320 -0.003 0.000 0.209 187 K C 2.158 178.678 176.600 -0.135 0.000 1.048 187 K CA 1.486 57.701 56.287 -0.120 0.000 0.927 187 K CB -0.465 31.936 32.500 -0.166 0.000 0.712 187 K HN 0.351 nan 8.250 nan 0.000 0.441 188 L N 1.248 122.334 121.223 -0.228 0.000 2.042 188 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 188 L C 2.221 179.058 176.870 -0.054 0.000 1.076 188 L CA 1.232 55.958 54.840 -0.190 0.000 0.749 188 L CB -0.465 41.390 42.059 -0.340 0.000 0.893 188 L HN 0.163 nan 8.230 nan 0.000 0.432 189 S N -0.407 115.268 115.700 -0.041 0.000 2.547 189 S HA -0.055 4.413 4.470 -0.003 0.000 0.235 189 S C 1.367 175.984 174.600 0.028 0.000 0.980 189 S CA 0.569 58.790 58.200 0.035 0.000 0.941 189 S CB -0.288 62.941 63.200 0.049 0.000 0.763 189 S HN 0.484 nan 8.310 nan 0.000 0.532 190 N N 0.888 119.588 118.700 -0.001 0.000 2.353 190 N HA 0.212 4.951 4.740 -0.003 0.000 0.185 190 N C 0.061 175.580 175.510 0.014 0.000 1.098 190 N CA 0.109 53.161 53.050 0.004 0.000 0.872 190 N CB 0.248 38.731 38.487 -0.007 0.000 0.970 190 N HN 0.408 nan 8.380 nan 0.000 0.467 191 I N 2.817 123.402 120.570 0.024 0.000 2.683 191 I HA -0.013 4.155 4.170 -0.003 0.000 0.286 191 I C -1.132 175.006 176.117 0.035 0.000 1.175 191 I CA -1.346 59.978 61.300 0.039 0.000 1.429 191 I CB 0.861 38.897 38.000 0.059 0.000 1.371 191 I HN -0.161 nan 8.210 nan 0.000 0.569 192 P HA -0.211 nan 4.420 nan 0.000 0.215 192 P C 1.541 178.852 177.300 0.019 0.000 1.157 192 P CA 1.839 64.951 63.100 0.019 0.000 0.874 192 P CB -0.234 31.474 31.700 0.013 0.000 0.790 193 T N -2.312 112.251 114.554 0.016 0.000 2.746 193 T HA -0.136 4.213 4.350 -0.003 0.000 0.267 193 T C 1.913 176.630 174.700 0.030 0.000 1.039 193 T CA 1.219 63.324 62.100 0.008 0.000 1.142 193 T CB -1.381 67.478 68.868 -0.014 0.000 0.866 193 T HN 0.043 nan 8.240 nan 0.000 0.444 194 I N 1.334 121.931 120.570 0.045 0.000 2.252 194 I HA -0.093 4.075 4.170 -0.003 0.000 0.245 194 I C 2.891 179.064 176.117 0.093 0.000 1.102 194 I CA 1.415 62.769 61.300 0.090 0.000 1.385 194 I CB -0.405 37.676 38.000 0.134 0.000 1.064 194 I HN 0.250 nan 8.210 nan 0.000 0.414 195 K N 1.409 121.844 120.400 0.058 0.000 2.074 195 K HA -0.215 4.103 4.320 -0.003 0.000 0.209 195 K C 2.299 178.911 176.600 0.020 0.000 1.048 195 K CA 1.590 57.899 56.287 0.036 0.000 0.926 195 K CB -0.014 32.499 32.500 0.021 0.000 0.713 195 K HN 0.214 nan 8.250 nan 0.000 0.444 196 R N -0.619 119.895 120.500 0.023 0.000 2.075 196 R HA -0.116 4.222 4.340 -0.003 0.000 0.232 196 R C 2.272 178.570 176.300 -0.004 0.000 1.126 196 R CA 1.530 57.633 56.100 0.004 0.000 0.963 196 R CB -0.445 29.858 30.300 0.005 0.000 0.858 196 R HN 0.210 nan 8.270 nan 0.000 0.435 197 F N 1.480 121.340 119.950 -0.151 0.000 2.161 197 F HA -0.133 4.392 4.527 -0.003 0.000 0.300 197 F C 1.733 177.391 175.800 -0.236 0.000 1.089 197 F CA 1.390 59.246 58.000 -0.241 0.000 1.282 197 F CB -0.080 38.690 39.000 -0.384 0.000 1.010 197 F HN -0.088 nan 8.300 nan 0.000 0.485 198 L N -0.526 120.620 121.223 -0.130 0.000 2.217 198 L HA -0.055 4.283 4.340 -0.003 0.000 0.211 198 L C 0.964 177.742 176.870 -0.154 0.000 1.107 198 L CA 0.468 55.213 54.840 -0.158 0.000 0.783 198 L CB -0.591 41.463 42.059 -0.009 0.000 0.919 198 L HN 0.038 nan 8.230 nan 0.000 0.442 199 E N -0.019 120.109 120.200 -0.120 0.000 2.369 199 E HA 0.148 4.497 4.350 -0.003 0.000 0.255 199 E C -2.156 174.361 176.600 -0.138 0.000 1.172 199 E CA -1.930 54.409 56.400 -0.101 0.000 0.932 199 E CB 0.205 29.866 29.700 -0.065 0.000 1.040 199 E HN -0.094 nan 8.360 nan 0.000 0.454 200 P HA 0.038 nan 4.420 nan 0.000 0.269 200 P C 0.175 177.412 177.300 -0.105 0.000 1.209 200 P CA 0.662 63.698 63.100 -0.106 0.000 0.776 200 P CB 0.501 32.156 31.700 -0.075 0.000 0.876 201 G N 0.980 109.714 108.800 -0.111 0.000 2.136 201 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.242 201 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.242 201 G C 0.344 175.170 174.900 -0.123 0.000 0.989 201 G CA 0.318 45.358 45.100 -0.099 0.000 0.682 201 G HN 0.785 nan 8.290 nan 0.000 0.522 202 S N -1.091 114.499 115.700 -0.182 0.000 2.681 202 S HA 0.640 5.108 4.470 -0.003 0.000 0.270 202 S C 0.969 175.455 174.600 -0.190 0.000 1.209 202 S CA -0.053 58.019 58.200 -0.213 0.000 0.988 202 S CB 1.448 64.407 63.200 -0.400 0.000 1.006 202 S HN 0.254 nan 8.310 nan 0.000 0.558 203 K N -0.154 120.188 120.400 -0.097 0.000 2.458 203 K HA 0.120 4.439 4.320 -0.003 0.000 0.194 203 K C 0.370 176.998 176.600 0.046 0.000 1.024 203 K CA -0.082 56.224 56.287 0.032 0.000 1.108 203 K CB -0.049 32.492 32.500 0.070 0.000 0.846 203 K HN 0.544 nan 8.250 nan 0.000 0.518 204 K N 2.364 122.530 120.400 -0.389 0.000 2.484 204 K HA -0.055 4.263 4.320 -0.003 0.000 0.280 204 K C -0.397 176.046 176.600 -0.262 0.000 1.013 204 K CA 0.478 56.367 56.287 -0.664 0.000 1.029 204 K CB 0.517 32.036 32.500 -1.634 0.000 0.902 204 K HN -0.211 nan 8.250 nan 0.000 0.481 205 K N 4.900 125.243 120.400 -0.096 0.000 2.118 205 K HA 0.414 4.732 4.320 -0.003 0.000 0.254 205 K C -2.418 174.136 176.600 -0.077 0.000 0.961 205 K CA -2.072 54.174 56.287 -0.069 0.000 0.876 205 K CB 1.401 33.886 32.500 -0.026 0.000 1.077 205 K HN 0.541 nan 8.250 nan 0.000 0.440 206 P HA 0.285 nan 4.420 nan 0.000 0.276 206 P C -2.634 174.611 177.300 -0.091 0.000 1.252 206 P CA -1.829 61.222 63.100 -0.082 0.000 0.802 206 P CB -0.449 31.201 31.700 -0.083 0.000 1.035 207 P HA 0.199 nan 4.420 nan 0.000 0.271 207 P C -2.195 175.049 177.300 -0.095 0.000 1.216 207 P CA -1.215 61.848 63.100 -0.062 0.000 0.771 207 P CB -1.228 30.456 31.700 -0.026 0.000 0.864 208 P HA 0.057 nan 4.420 nan 0.000 0.268 208 P C -0.724 176.566 177.300 -0.017 0.000 1.204 208 P CA 0.251 63.269 63.100 -0.137 0.000 0.768 208 P CB 0.374 32.007 31.700 -0.112 0.000 0.842 209 D N -0.099 120.323 120.400 0.036 0.000 2.442 209 D HA 0.136 4.775 4.640 -0.003 0.000 0.254 209 D C 1.059 177.396 176.300 0.061 0.000 1.069 209 D CA -0.778 53.245 54.000 0.038 0.000 1.017 209 D CB 0.482 41.300 40.800 0.029 0.000 1.172 209 D HN 0.231 nan 8.370 nan 0.000 0.561 210 E N -0.227 119.994 120.200 0.036 0.000 2.171 210 E HA -0.182 4.166 4.350 -0.003 0.000 0.197 210 E C 1.662 178.294 176.600 0.054 0.000 0.997 210 E CA 0.992 57.415 56.400 0.037 0.000 0.810 210 E CB -0.049 29.668 29.700 0.028 0.000 0.738 210 E HN 0.550 nan 8.360 nan 0.000 0.467 211 I N 0.151 120.757 120.570 0.059 0.000 2.162 211 I HA -0.247 3.922 4.170 -0.003 0.000 0.238 211 I C 2.425 178.586 176.117 0.073 0.000 1.076 211 I CA 1.160 62.495 61.300 0.058 0.000 1.353 211 I CB -1.090 36.939 38.000 0.048 0.000 1.063 211 I HN 0.172 nan 8.210 nan 0.000 0.408 212 Y N 1.143 121.431 120.300 -0.019 0.000 2.102 212 Y HA -0.312 4.236 4.550 -0.002 0.000 0.280 212 Y C 2.444 178.352 175.900 0.014 0.000 1.178 212 Y CA 1.994 60.086 58.100 -0.013 0.000 1.146 212 Y CB -0.683 37.766 38.460 -0.019 0.000 0.968 212 Y HN -0.011 nan 8.280 nan 0.000 0.504 213 V N 0.621 120.520 119.914 -0.025 0.000 2.287 213 V HA -0.326 3.793 4.120 -0.003 0.000 0.248 213 V C 2.536 178.624 176.094 -0.010 0.000 1.053 213 V CA 2.255 64.475 62.300 -0.134 0.000 1.027 213 V CB -0.794 30.960 31.823 -0.114 0.000 0.646 213 V HN 0.252 nan 8.190 nan 0.000 0.447 214 R N 0.601 121.153 120.500 0.088 0.000 2.080 214 R HA -0.147 4.192 4.340 -0.003 0.000 0.236 214 R C 2.437 178.782 176.300 0.076 0.000 1.137 214 R CA 2.469 58.664 56.100 0.158 0.000 0.943 214 R CB -1.492 28.857 30.300 0.081 0.000 0.846 214 R HN 0.534 nan 8.270 nan 0.000 0.431 215 T N 0.775 115.307 114.554 -0.036 0.000 2.720 215 T HA -0.163 4.185 4.350 -0.003 0.000 0.268 215 T C 1.828 176.419 174.700 -0.182 0.000 1.037 215 T CA 1.874 63.912 62.100 -0.103 0.000 1.144 215 T CB -0.529 68.262 68.868 -0.130 0.000 0.864 215 T HN 0.300 nan 8.240 nan 0.000 0.444 216 V N -0.706 119.033 119.914 -0.291 0.000 2.343 216 V HA -0.179 3.939 4.120 -0.003 0.000 0.247 216 V C 2.107 178.137 176.094 -0.107 0.000 1.051 216 V CA 1.430 63.559 62.300 -0.285 0.000 1.036 216 V CB -1.309 30.300 31.823 -0.356 0.000 0.654 216 V HN 0.386 nan 8.190 nan 0.000 0.451 217 Y N 2.258 122.546 120.300 -0.020 0.000 2.207 217 Y HA -0.130 4.419 4.550 -0.003 0.000 0.287 217 Y C 2.515 178.382 175.900 -0.055 0.000 1.156 217 Y CA 2.071 60.172 58.100 0.001 0.000 1.182 217 Y CB -1.137 37.340 38.460 0.028 0.000 0.979 217 Y HN 0.427 nan 8.280 nan 0.000 0.521 218 N N -0.319 118.426 118.700 0.075 0.000 2.309 218 N HA -0.100 4.638 4.740 -0.003 0.000 0.182 218 N C 1.398 176.820 175.510 -0.145 0.000 1.018 218 N CA 1.130 54.165 53.050 -0.026 0.000 0.876 218 N CB -0.167 38.299 38.487 -0.035 0.000 0.972 218 N HN 0.308 nan 8.380 nan 0.000 0.434 219 I N -0.505 119.879 120.570 -0.310 0.000 3.226 219 I HA 0.043 4.211 4.170 -0.003 0.000 0.277 219 I C -0.234 175.550 176.117 -0.556 0.000 1.243 219 I CA 0.457 61.416 61.300 -0.569 0.000 1.459 219 I CB 0.141 37.561 38.000 -0.967 0.000 1.093 219 I HN -0.049 nan 8.210 nan 0.000 0.453 220 F N 0.000 119.890 119.950 -0.100 0.000 2.286 220 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 220 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 220 F CB 0.000 38.924 39.000 -0.127 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574