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 2vnv_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADSQTSSNRA GEFSIPPNTD FRAIFFANAA EQQHIKLFIG DSQEPAAYHK DATA SEQUENCE LTTRDGPREA TLNSGNGKIR FEVSVNGKPS ATDARLAPIN GKKSDGSPFT DATA SEQUENCE VNFGIVVSED GHDSDYNDGI VVLQWPIG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.084 0.000 1.274 1 A CA 0.000 52.095 52.037 0.097 0.000 0.836 1 A CB 0.000 19.111 19.000 0.185 0.000 0.831 2 D N 0.573 121.014 120.400 0.068 0.000 4.304 2 D HA -0.349 4.292 4.640 0.002 0.000 0.242 2 D C 1.883 178.218 176.300 0.059 0.000 0.625 2 D CA 3.346 57.379 54.000 0.054 0.000 0.997 2 D CB -1.207 39.613 40.800 0.033 0.000 0.459 2 D HN 1.004 nan 8.370 nan 0.000 0.378 3 S N 0.185 115.914 115.700 0.048 0.000 2.442 3 S HA -0.143 4.328 4.470 0.002 0.000 0.236 3 S C 1.481 176.113 174.600 0.054 0.000 1.007 3 S CA 1.142 59.368 58.200 0.043 0.000 0.965 3 S CB 0.009 63.229 63.200 0.033 0.000 0.773 3 S HN 0.359 nan 8.310 nan 0.000 0.504 4 Q N 0.564 120.406 119.800 0.071 0.000 2.403 4 Q HA 0.280 4.622 4.340 0.002 0.000 0.203 4 Q C -0.203 175.859 176.000 0.104 0.000 0.932 4 Q CA 0.402 56.253 55.803 0.080 0.000 0.945 4 Q CB 0.484 29.277 28.738 0.092 0.000 1.045 4 Q HN 0.468 nan 8.270 nan 0.000 0.511 5 T N 0.555 115.181 114.554 0.119 0.000 3.032 5 T HA 0.384 4.735 4.350 0.002 0.000 0.312 5 T C -1.162 173.621 174.700 0.139 0.000 1.078 5 T CA -0.449 61.752 62.100 0.169 0.000 1.028 5 T CB 1.617 70.638 68.868 0.255 0.000 1.091 5 T HN 0.178 nan 8.240 nan 0.000 0.457 6 S N 1.718 117.503 115.700 0.141 0.000 2.607 6 S HA 0.944 5.415 4.470 0.002 0.000 0.273 6 S C -0.792 173.850 174.600 0.070 0.000 1.148 6 S CA -0.670 57.584 58.200 0.091 0.000 0.833 6 S CB 1.976 65.199 63.200 0.039 0.000 1.130 6 S HN 1.016 nan 8.310 nan 0.000 0.470 7 S N 0.457 116.134 115.700 -0.038 0.000 2.638 7 S HA 0.857 5.328 4.470 0.002 0.000 0.274 7 S C -1.246 173.222 174.600 -0.219 0.000 1.157 7 S CA -0.844 57.189 58.200 -0.279 0.000 0.826 7 S CB 1.219 64.151 63.200 -0.446 0.000 1.139 7 S HN 1.309 nan 8.310 nan 0.000 0.474 8 N N -0.508 118.017 118.700 -0.291 0.000 2.697 8 N HA 0.491 5.232 4.740 0.002 0.000 0.272 8 N C 0.215 175.627 175.510 -0.164 0.000 1.381 8 N CA -1.140 51.810 53.050 -0.167 0.000 0.797 8 N CB 0.536 38.959 38.487 -0.106 0.000 1.523 8 N HN 0.396 nan 8.380 nan 0.000 0.518 9 R N -0.345 120.100 120.500 -0.090 0.000 2.237 9 R HA 0.082 4.423 4.340 0.002 0.000 0.219 9 R C 1.122 177.404 176.300 -0.029 0.000 1.080 9 R CA 1.047 57.113 56.100 -0.057 0.000 0.995 9 R CB -1.151 29.128 30.300 -0.035 0.000 0.875 9 R HN 0.749 nan 8.270 nan 0.000 0.462 10 A N 0.418 123.219 122.820 -0.031 0.000 2.235 10 A HA 0.224 4.545 4.320 0.002 0.000 0.208 10 A C 1.424 179.033 177.584 0.042 0.000 1.172 10 A CA 0.874 52.917 52.037 0.010 0.000 0.786 10 A CB -0.227 18.778 19.000 0.009 0.000 0.804 10 A HN 0.404 nan 8.150 nan 0.000 0.479 11 G N -0.563 108.219 108.800 -0.030 0.000 2.143 11 G HA2 -0.237 3.724 3.960 0.002 0.000 0.248 11 G HA3 -0.237 3.724 3.960 0.002 0.000 0.248 11 G C -0.221 174.749 174.900 0.117 0.000 0.991 11 G CA 0.304 45.427 45.100 0.037 0.000 0.689 11 G HN 0.646 nan 8.290 nan 0.000 0.522 12 E N -0.521 119.639 120.200 -0.067 0.000 2.259 12 E HA 0.568 4.919 4.350 0.002 0.000 0.281 12 E C -0.266 176.188 176.600 -0.244 0.000 1.037 12 E CA -0.295 56.089 56.400 -0.027 0.000 0.854 12 E CB 0.589 30.275 29.700 -0.024 0.000 1.051 12 E HN 0.275 nan 8.360 nan 0.000 0.409 13 F N 0.944 120.928 119.950 0.056 0.000 2.522 13 F HA 0.350 4.877 4.527 0.002 0.000 0.324 13 F C 0.460 176.235 175.800 -0.041 0.000 1.077 13 F CA -0.810 57.200 58.000 0.017 0.000 0.944 13 F CB 2.098 41.096 39.000 -0.003 0.000 1.175 13 F HN 0.228 nan 8.300 nan 0.000 0.468 14 S N 4.184 119.967 115.700 0.138 0.000 2.596 14 S HA 0.789 5.260 4.470 0.002 0.000 0.318 14 S C -0.774 173.848 174.600 0.036 0.000 1.097 14 S CA -0.503 57.727 58.200 0.050 0.000 1.080 14 S CB 0.171 63.389 63.200 0.031 0.000 0.991 14 S HN 0.578 nan 8.310 nan 0.000 0.471 15 I N 1.472 121.999 120.570 -0.071 0.000 3.239 15 I HA 0.764 4.935 4.170 0.002 0.000 0.314 15 I C -2.937 173.109 176.117 -0.118 0.000 1.126 15 I CA -3.284 57.939 61.300 -0.129 0.000 0.973 15 I CB 1.700 39.400 38.000 -0.500 0.000 1.252 15 I HN 0.294 nan 8.210 nan 0.000 0.463 16 P HA 0.223 nan 4.420 nan 0.000 0.266 16 P C -2.536 174.719 177.300 -0.074 0.000 1.195 16 P CA -0.514 62.561 63.100 -0.042 0.000 0.768 16 P CB -0.297 31.408 31.700 0.009 0.000 0.838 17 P HA -0.012 nan 4.420 nan 0.000 0.269 17 P C 0.146 177.433 177.300 -0.022 0.000 1.215 17 P CA 0.553 63.635 63.100 -0.030 0.000 0.780 17 P CB 0.087 31.780 31.700 -0.012 0.000 0.898 18 N N -0.864 117.829 118.700 -0.013 0.000 2.747 18 N HA -0.141 4.600 4.740 0.002 0.000 0.249 18 N C -1.127 174.385 175.510 0.003 0.000 1.107 18 N CA 0.962 54.012 53.050 0.000 0.000 0.707 18 N CB -1.775 36.714 38.487 0.004 0.000 1.054 18 N HN 0.307 nan 8.380 nan 0.000 0.555 19 T N 1.132 115.678 114.554 -0.013 0.000 2.743 19 T HA 0.206 4.558 4.350 0.002 0.000 0.292 19 T C -0.449 174.297 174.700 0.077 0.000 0.972 19 T CA -0.581 61.510 62.100 -0.015 0.000 0.967 19 T CB 0.836 69.588 68.868 -0.192 0.000 0.926 19 T HN 0.051 nan 8.240 nan 0.000 0.459 20 D N 3.417 123.857 120.400 0.067 0.000 2.389 20 D HA 0.392 5.033 4.640 0.002 0.000 0.247 20 D C -0.079 176.313 176.300 0.153 0.000 1.128 20 D CA 0.228 54.251 54.000 0.038 0.000 0.884 20 D CB 0.493 41.295 40.800 0.003 0.000 1.194 20 D HN 0.522 nan 8.370 nan 0.000 0.441 21 F N -0.921 119.018 119.950 -0.018 0.000 2.645 21 F HA 0.585 5.113 4.527 0.002 0.000 0.310 21 F C -0.534 175.299 175.800 0.056 0.000 1.102 21 F CA -1.388 56.636 58.000 0.041 0.000 0.952 21 F CB 1.142 40.119 39.000 -0.040 0.000 1.326 21 F HN -0.153 nan 8.300 nan 0.000 0.456 22 R N 1.674 122.308 120.500 0.223 0.000 2.457 22 R HA 0.800 5.141 4.340 0.002 0.000 0.284 22 R C -0.942 175.536 176.300 0.297 0.000 1.024 22 R CA -0.898 55.287 56.100 0.142 0.000 1.025 22 R CB 1.477 31.857 30.300 0.132 0.000 1.063 22 R HN 0.966 nan 8.270 nan 0.000 0.493 23 A N 3.555 126.513 122.820 0.230 0.000 2.335 23 A HA 0.547 4.868 4.320 0.002 0.000 0.304 23 A C -0.643 177.035 177.584 0.157 0.000 1.118 23 A CA -0.719 51.441 52.037 0.205 0.000 0.757 23 A CB 0.877 20.032 19.000 0.260 0.000 1.188 23 A HN 0.469 nan 8.150 nan 0.000 0.460 24 I N 2.619 123.234 120.570 0.076 0.000 2.354 24 I HA 0.420 4.591 4.170 0.002 0.000 0.292 24 I C -0.919 175.283 176.117 0.142 0.000 0.989 24 I CA -0.437 60.977 61.300 0.190 0.000 1.188 24 I CB 0.604 38.722 38.000 0.197 0.000 1.342 24 I HN 0.538 nan 8.210 nan 0.000 0.457 25 F N 7.233 127.302 119.950 0.198 0.000 2.469 25 F HA 0.671 5.199 4.527 0.002 0.000 0.332 25 F C 0.068 176.041 175.800 0.290 0.000 1.103 25 F CA -0.729 57.376 58.000 0.175 0.000 0.979 25 F CB 1.683 40.736 39.000 0.089 0.000 1.137 25 F HN 0.399 nan 8.300 nan 0.000 0.463 26 F N 0.446 120.499 119.950 0.171 0.000 2.741 26 F HA 0.911 5.439 4.527 0.002 0.000 0.313 26 F C -1.561 174.291 175.800 0.087 0.000 1.153 26 F CA -1.518 56.544 58.000 0.102 0.000 0.931 26 F CB 1.166 40.201 39.000 0.059 0.000 1.335 26 F HN 0.564 nan 8.300 nan 0.000 0.460 27 A N 1.326 124.248 122.820 0.171 0.000 2.414 27 A HA 0.712 5.033 4.320 0.002 0.000 0.306 27 A C -1.592 176.047 177.584 0.092 0.000 1.054 27 A CA -0.897 51.167 52.037 0.046 0.000 0.724 27 A CB 1.363 20.402 19.000 0.065 0.000 1.267 27 A HN 0.753 nan 8.150 nan 0.000 0.418 28 N N 0.963 119.681 118.700 0.030 0.000 2.904 28 N HA 0.559 5.301 4.740 0.002 0.000 0.257 28 N C -0.914 174.600 175.510 0.006 0.000 1.363 28 N CA 0.228 53.306 53.050 0.047 0.000 0.856 28 N CB 1.493 40.013 38.487 0.054 0.000 1.166 28 N HN 0.964 nan 8.380 nan 0.000 0.499 29 A N -0.366 122.455 122.820 0.001 0.000 2.599 29 A HA 0.698 5.019 4.320 0.002 0.000 0.294 29 A C 0.054 177.618 177.584 -0.033 0.000 1.055 29 A CA -0.358 51.658 52.037 -0.036 0.000 0.683 29 A CB 0.587 19.557 19.000 -0.049 0.000 1.278 29 A HN 0.295 nan 8.150 nan 0.000 0.412 30 A N 0.243 123.022 122.820 -0.069 0.000 1.935 30 A HA 0.335 4.657 4.320 0.002 0.000 0.214 30 A C 0.713 178.262 177.584 -0.058 0.000 1.178 30 A CA 0.906 52.909 52.037 -0.056 0.000 0.640 30 A CB -0.210 18.751 19.000 -0.066 0.000 0.825 30 A HN 0.711 nan 8.150 nan 0.000 0.447 31 E N 1.484 121.619 120.200 -0.108 0.000 2.349 31 E HA 0.196 4.547 4.350 0.002 0.000 0.265 31 E C -0.470 176.125 176.600 -0.007 0.000 1.064 31 E CA -0.402 55.956 56.400 -0.071 0.000 0.886 31 E CB 0.279 29.900 29.700 -0.132 0.000 1.036 31 E HN 0.322 nan 8.360 nan 0.000 0.413 32 Q N 1.989 121.817 119.800 0.045 0.000 2.242 32 Q HA -0.027 4.314 4.340 0.002 0.000 0.284 32 Q C -0.261 175.855 176.000 0.194 0.000 1.130 32 Q CA 0.365 56.247 55.803 0.133 0.000 0.940 32 Q CB 0.236 29.102 28.738 0.214 0.000 1.146 32 Q HN 0.180 nan 8.270 nan 0.000 0.388 33 Q N 2.646 122.558 119.800 0.186 0.000 2.349 33 Q HA 0.195 4.536 4.340 0.002 0.000 0.254 33 Q C -0.281 175.929 176.000 0.350 0.000 0.980 33 Q CA -0.004 55.922 55.803 0.206 0.000 0.924 33 Q CB 0.590 29.406 28.738 0.129 0.000 1.209 33 Q HN 0.457 nan 8.270 nan 0.000 0.445 34 H N 3.396 122.572 119.070 0.176 0.000 2.820 34 H HA 0.362 4.919 4.556 0.002 0.000 0.278 34 H C -0.179 175.342 175.328 0.321 0.000 1.142 34 H CA -0.349 55.883 56.048 0.306 0.000 1.346 34 H CB 0.590 30.541 29.762 0.316 0.000 1.438 34 H HN 0.409 nan 8.280 nan 0.000 0.473 35 I N 4.507 125.357 120.570 0.466 0.000 2.355 35 I HA 0.225 4.396 4.170 0.002 0.000 0.288 35 I C -0.259 176.166 176.117 0.514 0.000 0.999 35 I CA -0.441 61.148 61.300 0.481 0.000 1.163 35 I CB 1.172 39.511 38.000 0.564 0.000 1.316 35 I HN 0.340 nan 8.210 nan 0.000 0.454 36 K N 6.862 127.501 120.400 0.398 0.000 2.270 36 K HA 0.664 4.985 4.320 0.002 0.000 0.255 36 K C -1.257 175.403 176.600 0.100 0.000 0.936 36 K CA -0.747 55.603 56.287 0.105 0.000 0.809 36 K CB 3.039 35.428 32.500 -0.185 0.000 1.131 36 K HN 0.464 nan 8.250 nan 0.000 0.427 37 L N 3.927 125.063 121.223 -0.146 0.000 2.356 37 L HA 0.551 4.892 4.340 0.002 0.000 0.277 37 L C -1.625 174.973 176.870 -0.453 0.000 0.996 37 L CA -0.668 53.992 54.840 -0.300 0.000 0.822 37 L CB 0.633 42.674 42.059 -0.031 0.000 1.256 37 L HN 0.512 nan 8.230 nan 0.000 0.413 38 F N 4.813 124.659 119.950 -0.173 0.000 2.522 38 F HA 0.586 5.114 4.527 0.002 0.000 0.324 38 F C -0.036 175.715 175.800 -0.082 0.000 1.077 38 F CA -0.601 57.347 58.000 -0.087 0.000 0.944 38 F CB 1.874 40.832 39.000 -0.070 0.000 1.175 38 F HN 0.185 nan 8.300 nan 0.000 0.468 39 I N 1.579 122.235 120.570 0.144 0.000 2.465 39 I HA 0.597 4.768 4.170 0.002 0.000 0.291 39 I C 0.587 176.750 176.117 0.076 0.000 1.014 39 I CA -0.363 60.989 61.300 0.087 0.000 1.093 39 I CB 1.411 39.461 38.000 0.083 0.000 1.267 39 I HN 0.839 nan 8.210 nan 0.000 0.431 40 G N 5.251 114.078 108.800 0.044 0.000 2.574 40 G HA2 -0.279 3.682 3.960 0.002 0.000 0.286 40 G HA3 -0.279 3.682 3.960 0.002 0.000 0.286 40 G C 0.312 175.227 174.900 0.024 0.000 1.212 40 G CA 0.405 45.521 45.100 0.026 0.000 0.979 40 G HN 0.631 nan 8.290 nan 0.000 0.557 41 D N 0.839 121.249 120.400 0.018 0.000 2.339 41 D HA 0.272 4.913 4.640 0.002 0.000 0.217 41 D C 1.368 177.676 176.300 0.013 0.000 1.050 41 D CA 0.899 54.901 54.000 0.003 0.000 0.856 41 D CB 0.290 41.089 40.800 -0.002 0.000 0.922 41 D HN 0.435 nan 8.370 nan 0.000 0.518 42 S N 0.601 116.334 115.700 0.054 0.000 2.560 42 S HA -0.015 4.456 4.470 0.002 0.000 0.284 42 S C 1.144 175.816 174.600 0.121 0.000 1.327 42 S CA -0.052 58.201 58.200 0.089 0.000 1.055 42 S CB 0.851 64.121 63.200 0.116 0.000 0.868 42 S HN -0.025 nan 8.310 nan 0.000 0.506 43 Q N 1.538 121.396 119.800 0.098 0.000 2.282 43 Q HA 0.254 4.595 4.340 0.002 0.000 0.206 43 Q C -0.428 175.727 176.000 0.258 0.000 0.878 43 Q CA 0.274 56.129 55.803 0.086 0.000 0.944 43 Q CB 0.324 29.064 28.738 0.002 0.000 1.100 43 Q HN 0.616 nan 8.270 nan 0.000 0.509 44 E N 2.346 122.683 120.200 0.228 0.000 2.197 44 E HA 0.301 4.652 4.350 0.002 0.000 0.281 44 E C -2.290 174.347 176.600 0.062 0.000 0.995 44 E CA -2.403 54.090 56.400 0.154 0.000 0.808 44 E CB 1.291 31.025 29.700 0.057 0.000 1.093 44 E HN -0.002 nan 8.360 nan 0.000 0.394 45 P HA 0.052 nan 4.420 nan 0.000 0.271 45 P C 0.091 177.213 177.300 -0.296 0.000 1.216 45 P CA 0.001 62.681 63.100 -0.701 0.000 0.776 45 P CB 0.951 32.159 31.700 -0.821 0.000 0.881 46 A N 2.667 125.342 122.820 -0.242 0.000 2.014 46 A HA 0.332 4.653 4.320 0.002 0.000 0.218 46 A C 1.046 178.576 177.584 -0.090 0.000 1.163 46 A CA 1.432 53.404 52.037 -0.109 0.000 0.652 46 A CB -0.430 18.540 19.000 -0.049 0.000 0.808 46 A HN 0.721 nan 8.150 nan 0.000 0.449 47 A N -1.746 121.014 122.820 -0.100 0.000 2.520 47 A HA 0.593 4.914 4.320 0.002 0.000 0.298 47 A C -1.588 175.918 177.584 -0.131 0.000 1.051 47 A CA -0.355 51.628 52.037 -0.090 0.000 0.690 47 A CB 1.049 20.142 19.000 0.155 0.000 1.281 47 A HN 0.843 nan 8.150 nan 0.000 0.402 48 Y N 3.231 123.189 120.300 -0.570 0.000 2.323 48 Y HA 0.579 5.130 4.550 0.002 0.000 0.322 48 Y C -1.498 173.902 175.900 -0.834 0.000 1.133 48 Y CA -1.193 56.609 58.100 -0.496 0.000 1.093 48 Y CB 1.045 39.303 38.460 -0.336 0.000 1.203 48 Y HN 0.783 nan 8.280 nan 0.000 0.427 49 H N 4.774 123.648 119.070 -0.326 0.000 2.690 49 H HA 0.503 5.060 4.556 0.002 0.000 0.368 49 H C -1.006 174.114 175.328 -0.347 0.000 1.150 49 H CA -0.990 54.773 56.048 -0.474 0.000 1.174 49 H CB 2.556 32.016 29.762 -0.504 0.000 1.684 49 H HN 0.523 nan 8.280 nan 0.000 0.538 50 K N 3.296 123.531 120.400 -0.276 0.000 2.464 50 K HA 0.474 4.795 4.320 0.002 0.000 0.252 50 K C -0.796 175.777 176.600 -0.045 0.000 1.000 50 K CA -0.292 55.868 56.287 -0.211 0.000 0.951 50 K CB 1.249 33.487 32.500 -0.437 0.000 1.183 50 K HN 0.290 nan 8.250 nan 0.000 0.445 51 L N 1.956 123.210 121.223 0.052 0.000 2.408 51 L HA 0.480 4.821 4.340 0.002 0.000 0.268 51 L C 0.338 177.249 176.870 0.068 0.000 0.986 51 L CA -0.819 54.056 54.840 0.059 0.000 0.820 51 L CB 2.246 44.358 42.059 0.089 0.000 1.303 51 L HN 0.636 nan 8.230 nan 0.000 0.411 52 T N -3.054 111.530 114.554 0.050 0.000 2.870 52 T HA 0.281 4.632 4.350 0.002 0.000 0.277 52 T C 0.971 175.703 174.700 0.054 0.000 1.000 52 T CA -0.357 61.768 62.100 0.043 0.000 0.982 52 T CB 1.510 70.394 68.868 0.027 0.000 1.249 52 T HN 0.499 nan 8.240 nan 0.000 0.589 53 T N 0.675 115.258 114.554 0.049 0.000 2.665 53 T HA -0.095 4.256 4.350 0.002 0.000 0.268 53 T C 1.986 176.718 174.700 0.053 0.000 1.035 53 T CA 1.365 63.503 62.100 0.064 0.000 1.151 53 T CB -0.341 68.557 68.868 0.049 0.000 0.862 53 T HN 0.418 nan 8.240 nan 0.000 0.438 54 R N 1.286 121.806 120.500 0.034 0.000 2.285 54 R HA 0.028 4.369 4.340 0.002 0.000 0.213 54 R C 1.784 178.097 176.300 0.021 0.000 1.068 54 R CA 0.573 56.687 56.100 0.024 0.000 1.004 54 R CB -0.484 29.826 30.300 0.016 0.000 0.873 54 R HN 0.381 nan 8.270 nan 0.000 0.467 55 D N -0.362 120.055 120.400 0.028 0.000 2.312 55 D HA 0.043 4.684 4.640 0.002 0.000 0.211 55 D C 1.083 177.396 176.300 0.022 0.000 0.964 55 D CA 1.144 55.156 54.000 0.019 0.000 0.877 55 D CB -0.067 40.744 40.800 0.019 0.000 0.924 55 D HN 0.292 nan 8.370 nan 0.000 0.515 56 G N 1.548 110.373 108.800 0.041 0.000 2.601 56 G HA2 -0.246 3.715 3.960 0.002 0.000 0.261 56 G HA3 -0.246 3.715 3.960 0.002 0.000 0.261 56 G C -2.410 172.528 174.900 0.064 0.000 1.289 56 G CA -0.235 44.888 45.100 0.039 0.000 0.920 56 G HN 0.160 nan 8.290 nan 0.000 0.571 57 P HA 0.626 nan 4.420 nan 0.000 0.283 57 P C -0.798 176.508 177.300 0.010 0.000 1.271 57 P CA -0.545 62.596 63.100 0.069 0.000 0.841 57 P CB 1.429 33.130 31.700 0.002 0.000 1.122 58 R N 0.560 121.071 120.500 0.018 0.000 2.744 58 R HA 0.516 4.857 4.340 0.002 0.000 0.279 58 R C -0.497 175.845 176.300 0.070 0.000 0.977 58 R CA -0.712 55.301 56.100 -0.144 0.000 0.906 58 R CB 2.074 31.917 30.300 -0.762 0.000 1.197 58 R HN 0.596 nan 8.270 nan 0.000 0.463 59 E N 0.945 121.175 120.200 0.050 0.000 2.224 59 E HA 0.612 4.964 4.350 0.002 0.000 0.265 59 E C -1.444 175.252 176.600 0.161 0.000 0.878 59 E CA -0.577 55.919 56.400 0.159 0.000 0.759 59 E CB 1.919 31.674 29.700 0.091 0.000 1.164 59 E HN 0.696 nan 8.360 nan 0.000 0.414 60 A N 3.000 125.985 122.820 0.274 0.000 2.320 60 A HA 0.679 5.000 4.320 0.002 0.000 0.334 60 A C -0.613 176.998 177.584 0.046 0.000 1.147 60 A CA -0.547 51.602 52.037 0.186 0.000 0.820 60 A CB 1.845 21.034 19.000 0.315 0.000 1.218 60 A HN 0.547 nan 8.150 nan 0.000 0.482 61 T N 2.151 116.674 114.554 -0.051 0.000 2.815 61 T HA 0.606 4.957 4.350 0.002 0.000 0.289 61 T C -0.547 173.987 174.700 -0.275 0.000 1.000 61 T CA 0.002 62.008 62.100 -0.157 0.000 0.958 61 T CB 0.117 68.934 68.868 -0.084 0.000 0.944 61 T HN 0.477 nan 8.240 nan 0.000 0.442 62 L N 2.677 123.549 121.223 -0.586 0.000 2.303 62 L HA 0.677 5.018 4.340 0.002 0.000 0.256 62 L C -0.220 176.261 176.870 -0.648 0.000 1.034 62 L CA -1.198 53.253 54.840 -0.649 0.000 0.832 62 L CB 2.028 43.591 42.059 -0.826 0.000 1.403 62 L HN 0.445 nan 8.230 nan 0.000 0.419 63 N N -0.589 117.943 118.700 -0.280 0.000 2.284 63 N HA 0.156 4.897 4.740 0.002 0.000 0.300 63 N C 0.362 175.970 175.510 0.163 0.000 1.047 63 N CA -0.143 52.881 53.050 -0.043 0.000 0.821 63 N CB 2.189 40.656 38.487 -0.033 0.000 1.337 63 N HN 0.683 nan 8.380 nan 0.000 0.482 64 S N 1.864 117.708 115.700 0.240 0.000 2.555 64 S HA 0.120 4.591 4.470 0.002 0.000 0.230 64 S C 1.347 175.976 174.600 0.049 0.000 0.978 64 S CA 0.693 58.985 58.200 0.154 0.000 0.934 64 S CB -0.624 62.529 63.200 -0.079 0.000 0.766 64 S HN 1.020 nan 8.310 nan 0.000 0.533 65 G N 3.598 112.423 108.800 0.040 0.000 2.591 65 G HA2 -0.492 3.469 3.960 0.002 0.000 0.298 65 G HA3 -0.492 3.469 3.960 0.002 0.000 0.298 65 G C 0.526 175.429 174.900 0.004 0.000 1.195 65 G CA 0.502 45.614 45.100 0.020 0.000 0.989 65 G HN 0.843 nan 8.290 nan 0.000 0.551 66 N N 2.461 121.163 118.700 0.003 0.000 2.573 66 N HA 0.323 5.064 4.740 0.002 0.000 0.187 66 N C 1.745 177.246 175.510 -0.016 0.000 1.107 66 N CA 2.126 55.173 53.050 -0.004 0.000 0.918 66 N CB -0.090 38.397 38.487 -0.001 0.000 0.966 66 N HN 2.397 nan 8.380 nan 0.000 0.448 67 G N -1.293 107.489 108.800 -0.030 0.000 2.231 67 G HA2 -0.205 3.756 3.960 0.002 0.000 0.206 67 G HA3 -0.205 3.756 3.960 0.002 0.000 0.206 67 G C -0.428 174.432 174.900 -0.066 0.000 0.996 67 G CA -0.200 44.862 45.100 -0.063 0.000 0.645 67 G HN 0.307 nan 8.290 nan 0.000 0.498 68 K N 0.839 121.220 120.400 -0.032 0.000 2.227 68 K HA 0.722 5.043 4.320 0.002 0.000 0.280 68 K C -0.030 176.559 176.600 -0.017 0.000 1.041 68 K CA -0.297 55.982 56.287 -0.014 0.000 0.905 68 K CB 1.489 33.988 32.500 -0.001 0.000 1.068 68 K HN 0.400 nan 8.250 nan 0.000 0.470 69 I N 3.659 124.225 120.570 -0.008 0.000 2.498 69 I HA 0.426 4.597 4.170 0.002 0.000 0.290 69 I C 0.170 176.301 176.117 0.022 0.000 1.032 69 I CA -0.900 60.373 61.300 -0.045 0.000 1.073 69 I CB 1.874 39.770 38.000 -0.174 0.000 1.251 69 I HN 0.499 nan 8.210 nan 0.000 0.426 70 R N 4.383 124.844 120.500 -0.064 0.000 2.867 70 R HA 0.757 5.098 4.340 0.002 0.000 0.268 70 R C -1.989 174.218 176.300 -0.155 0.000 1.014 70 R CA -0.737 55.373 56.100 0.017 0.000 0.946 70 R CB 1.898 32.236 30.300 0.064 0.000 1.208 70 R HN 0.278 nan 8.270 nan 0.000 0.477 71 F N -0.103 120.017 119.950 0.282 0.000 2.563 71 F HA 0.430 4.958 4.527 0.002 0.000 0.316 71 F C -0.295 175.672 175.800 0.278 0.000 1.076 71 F CA -0.762 57.423 58.000 0.308 0.000 0.921 71 F CB 2.762 41.906 39.000 0.240 0.000 1.209 71 F HN 0.473 nan 8.300 nan 0.000 0.462 72 E N 1.739 122.253 120.200 0.523 0.000 2.191 72 E HA 0.552 4.903 4.350 0.002 0.000 0.263 72 E C -1.485 175.311 176.600 0.326 0.000 0.881 72 E CA -0.678 55.935 56.400 0.355 0.000 0.757 72 E CB 2.545 32.453 29.700 0.347 0.000 1.147 72 E HN 0.253 nan 8.360 nan 0.000 0.414 73 V N 2.824 122.883 119.914 0.242 0.000 2.417 73 V HA 0.462 4.583 4.120 0.002 0.000 0.291 73 V C -0.224 175.958 176.094 0.146 0.000 1.024 73 V CA -0.508 61.917 62.300 0.208 0.000 0.861 73 V CB 1.419 33.332 31.823 0.151 0.000 0.985 73 V HN 0.754 nan 8.190 nan 0.000 0.436 74 S N 3.870 119.660 115.700 0.150 0.000 2.569 74 S HA 0.902 5.373 4.470 0.002 0.000 0.280 74 S C -1.201 173.402 174.600 0.004 0.000 1.111 74 S CA -0.776 57.462 58.200 0.064 0.000 0.887 74 S CB 2.245 65.468 63.200 0.037 0.000 1.095 74 S HN 0.421 nan 8.310 nan 0.000 0.476 75 V N 2.449 122.336 119.914 -0.045 0.000 2.623 75 V HA 0.485 4.606 4.120 0.002 0.000 0.304 75 V C -0.623 175.420 176.094 -0.085 0.000 1.054 75 V CA -0.948 61.306 62.300 -0.077 0.000 0.882 75 V CB 1.309 33.123 31.823 -0.016 0.000 1.002 75 V HN 1.045 nan 8.190 nan 0.000 0.424 76 N N 3.447 122.063 118.700 -0.141 0.000 2.721 76 N HA -0.214 4.527 4.740 0.002 0.000 0.249 76 N C 1.152 176.622 175.510 -0.066 0.000 1.072 76 N CA 1.623 54.625 53.050 -0.081 0.000 0.710 76 N CB -0.997 37.486 38.487 -0.006 0.000 0.993 76 N HN 1.708 nan 8.380 nan 0.000 0.547 77 G N -1.249 107.488 108.800 -0.106 0.000 2.153 77 G HA2 -0.351 3.611 3.960 0.002 0.000 0.252 77 G HA3 -0.351 3.611 3.960 0.002 0.000 0.252 77 G C -0.141 174.744 174.900 -0.025 0.000 0.994 77 G CA 0.874 45.942 45.100 -0.053 0.000 0.698 77 G HN 0.562 nan 8.290 nan 0.000 0.521 78 K N 0.988 121.375 120.400 -0.023 0.000 2.345 78 K HA 0.471 4.792 4.320 0.002 0.000 0.255 78 K C -2.625 173.977 176.600 0.005 0.000 0.934 78 K CA -2.094 54.190 56.287 -0.004 0.000 0.801 78 K CB 2.917 35.418 32.500 0.002 0.000 1.137 78 K HN 0.019 nan 8.250 nan 0.000 0.424 79 P HA 0.027 nan 4.420 nan 0.000 0.271 79 P C -0.623 176.691 177.300 0.023 0.000 1.216 79 P CA -0.110 63.007 63.100 0.028 0.000 0.771 79 P CB 0.933 32.650 31.700 0.029 0.000 0.864 80 S N 1.255 116.972 115.700 0.029 0.000 2.601 80 S HA 0.487 4.958 4.470 0.002 0.000 0.271 80 S C 0.480 175.089 174.600 0.014 0.000 1.305 80 S CA -0.502 57.700 58.200 0.003 0.000 1.022 80 S CB 0.730 63.926 63.200 -0.007 0.000 0.940 80 S HN 0.640 nan 8.310 nan 0.000 0.525 81 A N 2.095 124.907 122.820 -0.013 0.000 2.407 81 A HA 0.559 4.880 4.320 0.002 0.000 0.248 81 A C 0.623 178.265 177.584 0.096 0.000 1.082 81 A CA -0.306 51.766 52.037 0.058 0.000 0.785 81 A CB -0.142 18.922 19.000 0.107 0.000 1.020 81 A HN 0.843 nan 8.150 nan 0.000 0.489 82 T N -0.952 113.693 114.554 0.151 0.000 2.901 82 T HA 0.742 5.094 4.350 0.002 0.000 0.293 82 T C -1.116 173.671 174.700 0.145 0.000 1.084 82 T CA -0.682 61.504 62.100 0.142 0.000 1.008 82 T CB 2.097 71.018 68.868 0.088 0.000 1.170 82 T HN 0.606 nan 8.240 nan 0.000 0.509 83 D N -0.969 119.492 120.400 0.101 0.000 2.615 83 D HA 0.741 5.382 4.640 0.002 0.000 0.267 83 D C -1.474 174.832 176.300 0.011 0.000 1.236 83 D CA -0.257 53.760 54.000 0.029 0.000 0.839 83 D CB 2.284 43.078 40.800 -0.010 0.000 1.380 83 D HN 1.094 nan 8.370 nan 0.000 0.433 84 A N 0.730 123.539 122.820 -0.017 0.000 2.608 84 A HA 0.861 5.182 4.320 0.002 0.000 0.292 84 A C -1.297 176.293 177.584 0.009 0.000 1.066 84 A CA -0.684 51.355 52.037 0.004 0.000 0.676 84 A CB 1.675 20.608 19.000 -0.111 0.000 1.277 84 A HN 0.654 nan 8.150 nan 0.000 0.413 85 R N 0.138 120.709 120.500 0.118 0.000 2.734 85 R HA 0.812 5.153 4.340 0.002 0.000 0.271 85 R C -1.919 174.555 176.300 0.290 0.000 1.021 85 R CA -0.885 55.291 56.100 0.127 0.000 0.893 85 R CB 0.858 31.206 30.300 0.079 0.000 1.244 85 R HN 0.502 nan 8.270 nan 0.000 0.464 86 L N 0.776 122.141 121.223 0.236 0.000 2.343 86 L HA 0.745 5.086 4.340 0.002 0.000 0.275 86 L C -0.084 176.875 176.870 0.147 0.000 1.056 86 L CA -0.759 54.233 54.840 0.254 0.000 0.804 86 L CB 1.985 44.188 42.059 0.240 0.000 1.203 86 L HN 0.964 nan 8.230 nan 0.000 0.440 87 A N 2.901 125.803 122.820 0.137 0.000 3.453 87 A HA 0.470 4.791 4.320 0.002 0.000 0.262 87 A C -2.557 175.092 177.584 0.108 0.000 1.026 87 A CA -0.946 51.143 52.037 0.086 0.000 0.938 87 A CB -0.220 18.805 19.000 0.042 0.000 1.246 87 A HN 0.378 nan 8.150 nan 0.000 0.546 88 P HA 0.341 nan 4.420 nan 0.000 0.271 88 P C -0.383 176.954 177.300 0.061 0.000 1.218 88 P CA 0.163 63.296 63.100 0.055 0.000 0.780 88 P CB 1.088 32.775 31.700 -0.021 0.000 0.901 89 I N 2.900 123.536 120.570 0.110 0.000 2.321 89 I HA 0.224 4.395 4.170 0.002 0.000 0.291 89 I C 0.550 176.634 176.117 -0.055 0.000 0.998 89 I CA -0.338 60.994 61.300 0.054 0.000 1.227 89 I CB 0.631 38.723 38.000 0.154 0.000 1.368 89 I HN 0.176 nan 8.210 nan 0.000 0.466 90 N N 5.381 123.979 118.700 -0.170 0.000 2.479 90 N HA 0.500 5.241 4.740 0.002 0.000 0.261 90 N C -0.300 174.908 175.510 -0.504 0.000 0.979 90 N CA -0.165 52.686 53.050 -0.332 0.000 0.930 90 N CB 2.433 40.804 38.487 -0.194 0.000 1.172 90 N HN 0.798 nan 8.380 nan 0.000 0.499 91 G N 1.067 109.202 108.800 -1.108 0.000 3.140 91 G HA2 0.528 4.489 3.960 0.002 0.000 0.271 91 G HA3 0.528 4.489 3.960 0.002 0.000 0.271 91 G C -0.959 173.475 174.900 -0.778 0.000 1.370 91 G CA -0.357 44.115 45.100 -1.047 0.000 1.014 91 G HN 0.175 nan 8.290 nan 0.000 0.541 92 K N 0.607 120.882 120.400 -0.208 0.000 2.397 92 K HA 0.395 4.716 4.320 0.002 0.000 0.253 92 K C -0.427 176.345 176.600 0.286 0.000 0.932 92 K CA -0.667 55.647 56.287 0.044 0.000 0.795 92 K CB 2.737 35.244 32.500 0.011 0.000 1.159 92 K HN 0.451 nan 8.250 nan 0.000 0.424 93 K N 0.192 120.760 120.400 0.280 0.000 2.118 93 K HA 0.052 4.373 4.320 0.002 0.000 0.240 93 K C 1.403 178.069 176.600 0.109 0.000 1.035 93 K CA 0.092 56.500 56.287 0.202 0.000 0.899 93 K CB 0.470 33.062 32.500 0.152 0.000 1.085 93 K HN 0.676 nan 8.250 nan 0.000 0.498 94 S N 0.246 115.988 115.700 0.069 0.000 2.419 94 S HA -0.170 4.301 4.470 0.002 0.000 0.233 94 S C 1.201 175.824 174.600 0.038 0.000 1.016 94 S CA 1.602 59.830 58.200 0.046 0.000 0.974 94 S CB -0.373 62.844 63.200 0.028 0.000 0.786 94 S HN 0.775 nan 8.310 nan 0.000 0.492 95 D N 0.329 120.754 120.400 0.041 0.000 2.340 95 D HA 0.246 4.887 4.640 0.002 0.000 0.220 95 D C 1.437 177.757 176.300 0.034 0.000 1.039 95 D CA 0.632 54.651 54.000 0.032 0.000 0.866 95 D CB -0.540 40.278 40.800 0.029 0.000 0.913 95 D HN 0.588 nan 8.370 nan 0.000 0.523 96 G N 0.158 108.983 108.800 0.042 0.000 2.217 96 G HA2 -0.294 3.667 3.960 0.002 0.000 0.246 96 G HA3 -0.294 3.667 3.960 0.002 0.000 0.246 96 G C 0.455 175.376 174.900 0.034 0.000 0.990 96 G CA 0.412 45.532 45.100 0.034 0.000 0.627 96 G HN 0.810 nan 8.290 nan 0.000 0.522 97 S N 1.505 117.234 115.700 0.047 0.000 2.603 97 S HA 0.692 5.163 4.470 0.002 0.000 0.268 97 S C -1.909 172.728 174.600 0.062 0.000 1.317 97 S CA -0.791 57.436 58.200 0.046 0.000 1.012 97 S CB 2.317 65.547 63.200 0.050 0.000 0.926 97 S HN 0.418 nan 8.310 nan 0.000 0.539 98 P HA 0.419 nan 4.420 nan 0.000 0.281 98 P C -0.991 176.364 177.300 0.092 0.000 1.249 98 P CA -0.510 62.584 63.100 -0.011 0.000 0.810 98 P CB 0.415 32.087 31.700 -0.047 0.000 1.008 99 F N -1.600 118.351 119.950 0.001 0.000 2.620 99 F HA 0.829 5.357 4.527 0.002 0.000 0.320 99 F C -1.029 174.766 175.800 -0.008 0.000 1.069 99 F CA -0.909 57.089 58.000 -0.002 0.000 0.953 99 F CB 1.317 40.316 39.000 -0.002 0.000 1.322 99 F HN 0.093 nan 8.300 nan 0.000 0.479 100 T N 1.885 116.563 114.554 0.207 0.000 2.921 100 T HA 0.616 4.967 4.350 0.002 0.000 0.297 100 T C -1.388 173.397 174.700 0.141 0.000 1.013 100 T CA -0.635 61.513 62.100 0.080 0.000 0.990 100 T CB 1.786 70.650 68.868 -0.008 0.000 1.023 100 T HN 0.609 nan 8.240 nan 0.000 0.447 101 V N 4.171 124.153 119.914 0.114 0.000 2.444 101 V HA 0.467 4.588 4.120 0.002 0.000 0.294 101 V C -0.213 175.725 176.094 -0.259 0.000 1.022 101 V CA -1.075 61.194 62.300 -0.052 0.000 0.850 101 V CB 1.678 33.562 31.823 0.101 0.000 0.992 101 V HN 0.777 nan 8.190 nan 0.000 0.426 102 N N 3.453 121.711 118.700 -0.738 0.000 2.473 102 N HA 0.663 5.404 4.740 0.002 0.000 0.291 102 N C -1.209 173.486 175.510 -1.358 0.000 1.083 102 N CA -0.084 52.309 53.050 -1.094 0.000 0.951 102 N CB 1.999 39.268 38.487 -2.029 0.000 1.164 102 N HN 0.465 nan 8.380 nan 0.000 0.480 103 F N -0.626 118.958 119.950 -0.610 0.000 2.588 103 F HA 0.547 5.075 4.527 0.002 0.000 0.310 103 F C 0.718 176.446 175.800 -0.120 0.000 1.082 103 F CA -0.806 57.020 58.000 -0.290 0.000 0.929 103 F CB 2.288 41.212 39.000 -0.126 0.000 1.254 103 F HN 0.356 nan 8.300 nan 0.000 0.455 104 G N 1.975 110.876 108.800 0.168 0.000 2.519 104 G HA2 0.809 4.770 3.960 0.002 0.000 0.307 104 G HA3 0.809 4.770 3.960 0.002 0.000 0.307 104 G C -1.671 173.301 174.900 0.120 0.000 1.266 104 G CA -0.725 44.454 45.100 0.131 0.000 0.970 104 G HN 0.555 nan 8.290 nan 0.000 0.481 105 I N 0.762 121.489 120.570 0.261 0.000 2.569 105 I HA 0.383 4.554 4.170 0.002 0.000 0.290 105 I C -0.746 175.482 176.117 0.184 0.000 1.088 105 I CA -1.023 60.368 61.300 0.151 0.000 1.047 105 I CB 2.552 40.622 38.000 0.117 0.000 1.237 105 I HN 0.138 nan 8.210 nan 0.000 0.421 106 V N 6.173 126.082 119.914 -0.008 0.000 2.555 106 V HA 0.653 4.774 4.120 0.002 0.000 0.302 106 V C -0.100 175.920 176.094 -0.124 0.000 1.038 106 V CA -0.679 61.568 62.300 -0.089 0.000 0.887 106 V CB 2.048 33.641 31.823 -0.383 0.000 0.991 106 V HN 0.552 nan 8.190 nan 0.000 0.434 107 V N 1.376 121.262 119.914 -0.047 0.000 3.126 107 V HA 1.088 5.209 4.120 0.002 0.000 0.314 107 V C -0.349 175.764 176.094 0.031 0.000 1.138 107 V CA -0.562 61.722 62.300 -0.026 0.000 1.034 107 V CB 2.119 33.968 31.823 0.044 0.000 1.075 107 V HN 1.126 nan 8.190 nan 0.000 0.442 108 S N 0.086 115.797 115.700 0.017 0.000 2.567 108 S HA 0.747 5.218 4.470 0.002 0.000 0.270 108 S C -1.308 173.170 174.600 -0.202 0.000 1.152 108 S CA -0.584 57.598 58.200 -0.029 0.000 0.835 108 S CB 1.936 65.118 63.200 -0.030 0.000 1.115 108 S HN 1.423 nan 8.310 nan 0.000 0.459 109 E N 0.676 120.627 120.200 -0.416 0.000 2.218 109 E HA 0.463 4.814 4.350 0.002 0.000 0.263 109 E C -0.344 176.093 176.600 -0.272 0.000 0.879 109 E CA -0.583 55.479 56.400 -0.563 0.000 0.762 109 E CB 1.403 30.289 29.700 -1.357 0.000 1.166 109 E HN 0.674 nan 8.360 nan 0.000 0.415 110 D N 3.340 123.653 120.400 -0.145 0.000 2.355 110 D HA 0.157 4.798 4.640 0.002 0.000 0.218 110 D C 1.175 177.503 176.300 0.047 0.000 1.004 110 D CA 0.641 54.619 54.000 -0.035 0.000 0.880 110 D CB 0.269 41.057 40.800 -0.020 0.000 0.911 110 D HN 0.672 nan 8.370 nan 0.000 0.528 111 G N -0.322 108.483 108.800 0.007 0.000 2.179 111 G HA2 -0.303 3.658 3.960 0.002 0.000 0.220 111 G HA3 -0.303 3.658 3.960 0.002 0.000 0.220 111 G C 0.810 175.738 174.900 0.046 0.000 0.990 111 G CA 0.215 45.323 45.100 0.013 0.000 0.646 111 G HN 0.420 nan 8.290 nan 0.000 0.517 112 H N 1.278 120.319 119.070 -0.049 0.000 2.462 112 H HA 0.275 4.832 4.556 0.001 0.000 0.292 112 H C 1.564 176.880 175.328 -0.020 0.000 1.049 112 H CA 1.970 58.002 56.048 -0.027 0.000 1.334 112 H CB 0.282 30.030 29.762 -0.022 0.000 1.404 112 H HN 0.776 nan 8.280 nan 0.000 0.544 113 D N -2.418 118.034 120.400 0.087 0.000 3.455 113 D HA 0.160 4.801 4.640 0.002 0.000 0.320 113 D C -0.213 176.110 176.300 0.039 0.000 1.401 113 D CA -0.091 53.942 54.000 0.055 0.000 0.982 113 D CB 0.162 40.998 40.800 0.060 0.000 1.397 113 D HN -0.035 nan 8.370 nan 0.000 0.607 114 S N -1.309 114.435 115.700 0.074 0.000 2.901 114 S HA 0.238 4.709 4.470 0.002 0.000 0.248 114 S C -0.133 174.607 174.600 0.233 0.000 1.021 114 S CA -0.170 58.127 58.200 0.161 0.000 1.090 114 S CB -0.358 62.962 63.200 0.200 0.000 1.039 114 S HN 0.455 nan 8.310 nan 0.000 0.514 115 D N 0.668 121.146 120.400 0.129 0.000 2.323 115 D HA -0.094 4.547 4.640 0.002 0.000 0.209 115 D C 0.346 176.771 176.300 0.209 0.000 0.973 115 D CA 0.139 54.221 54.000 0.138 0.000 0.874 115 D CB -0.866 39.977 40.800 0.072 0.000 0.930 115 D HN 0.397 nan 8.370 nan 0.000 0.521 116 Y N 0.349 120.652 120.300 0.004 0.000 4.079 116 Y HA -0.279 4.272 4.550 0.002 0.000 0.223 116 Y C 0.520 176.406 175.900 -0.024 0.000 1.155 116 Y CA 0.802 58.898 58.100 -0.008 0.000 1.805 116 Y CB -2.413 36.043 38.460 -0.007 0.000 1.571 116 Y HN 0.388 nan 8.280 nan 0.000 0.654 117 N N -2.051 116.671 118.700 0.036 0.000 2.235 117 N HA 0.077 4.818 4.740 0.002 0.000 0.231 117 N C 0.613 176.085 175.510 -0.062 0.000 1.177 117 N CA 0.494 53.541 53.050 -0.004 0.000 0.874 117 N CB 0.257 38.762 38.487 0.030 0.000 1.097 117 N HN 0.226 nan 8.380 nan 0.000 0.518 118 D N 0.601 120.956 120.400 -0.076 0.000 2.103 118 D HA 0.047 4.688 4.640 0.002 0.000 0.199 118 D C 0.595 176.848 176.300 -0.078 0.000 0.978 118 D CA 1.277 55.233 54.000 -0.073 0.000 0.829 118 D CB -0.085 40.665 40.800 -0.084 0.000 0.981 118 D HN 0.412 nan 8.370 nan 0.000 0.464 119 G N 0.227 108.970 108.800 -0.094 0.000 2.626 119 G HA2 0.599 4.560 3.960 0.002 0.000 0.304 119 G HA3 0.599 4.560 3.960 0.002 0.000 0.304 119 G C -0.808 173.976 174.900 -0.192 0.000 1.385 119 G CA -0.417 44.628 45.100 -0.092 0.000 0.957 119 G HN -0.008 nan 8.290 nan 0.000 0.504 120 I N 1.771 122.123 120.570 -0.364 0.000 2.545 120 I HA 0.491 4.663 4.170 0.002 0.000 0.292 120 I C -0.657 175.183 176.117 -0.462 0.000 1.040 120 I CA -1.160 59.829 61.300 -0.519 0.000 1.068 120 I CB 2.669 40.109 38.000 -0.934 0.000 1.251 120 I HN 0.119 nan 8.210 nan 0.000 0.424 121 V N 6.172 125.854 119.914 -0.388 0.000 2.656 121 V HA 0.479 4.600 4.120 0.002 0.000 0.307 121 V C -0.483 175.493 176.094 -0.196 0.000 1.051 121 V CA -0.725 61.342 62.300 -0.388 0.000 0.893 121 V CB 2.468 33.889 31.823 -0.670 0.000 0.999 121 V HN 0.385 nan 8.190 nan 0.000 0.426 122 V N 5.725 125.618 119.914 -0.035 0.000 2.409 122 V HA 0.493 4.615 4.120 0.002 0.000 0.291 122 V C -0.248 175.907 176.094 0.102 0.000 1.020 122 V CA -0.472 61.883 62.300 0.091 0.000 0.848 122 V CB 1.634 33.593 31.823 0.227 0.000 0.990 122 V HN 0.636 nan 8.190 nan 0.000 0.430 123 L N 4.585 125.864 121.223 0.093 0.000 2.325 123 L HA 0.667 5.008 4.340 0.002 0.000 0.279 123 L C -0.097 176.898 176.870 0.208 0.000 1.054 123 L CA -0.237 54.707 54.840 0.174 0.000 0.804 123 L CB 1.323 43.378 42.059 -0.007 0.000 1.200 123 L HN 0.552 nan 8.230 nan 0.000 0.436 124 Q N 3.328 123.271 119.800 0.239 0.000 2.315 124 Q HA 0.432 4.773 4.340 0.002 0.000 0.273 124 Q C -2.032 174.095 176.000 0.211 0.000 1.053 124 Q CA -0.576 55.154 55.803 -0.122 0.000 0.817 124 Q CB 2.981 31.569 28.738 -0.250 0.000 1.326 124 Q HN 0.686 nan 8.270 nan 0.000 0.423 125 W N 2.632 123.772 121.300 -0.267 0.000 3.146 125 W HA 0.727 5.388 4.660 0.002 0.000 0.319 125 W C -2.984 173.454 176.519 -0.136 0.000 1.258 125 W CA -1.673 55.605 57.345 -0.112 0.000 1.189 125 W CB 0.320 29.775 29.460 -0.007 0.000 1.412 125 W HN 0.334 nan 8.180 nan 0.000 0.567 126 P HA 0.237 nan 4.420 nan 0.000 0.276 126 P C 0.267 177.627 177.300 0.100 0.000 1.261 126 P CA -0.205 63.013 63.100 0.196 0.000 0.800 126 P CB 1.756 33.542 31.700 0.143 0.000 1.066 127 I N -3.814 116.817 120.570 0.102 0.000 4.081 127 I HA 0.397 4.568 4.170 0.002 0.000 0.333 127 I C 0.866 177.003 176.117 0.033 0.000 1.413 127 I CA -0.491 60.845 61.300 0.060 0.000 1.110 127 I CB 0.019 38.058 38.000 0.066 0.000 1.082 127 I HN 0.151 nan 8.210 nan 0.000 0.402 128 G N 0.000 108.819 108.800 0.032 0.000 5.446 128 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 128 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 128 G CA 0.000 45.111 45.100 0.017 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925