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 1khh_1_B DATA FIRST_RESID 43 DATA SEQUENCE RWETPYMHSL AAAAASRGGR VLEVGFGMAI AASRVQQAPI KEHWIIECND DATA SEQUENCE GVFQRLQNWA LKQPHKVVPL KGLWEEVAPT LPDGHFDGIL YDTYPLSEET DATA SEQUENCE WHTHQFNFIK THAFRLLKPG GILTYCNLTS WGELMKSKYT DITAMFEETQ DATA SEQUENCE VPALLEAGFQ RENICTEVMA LVPPADCRYY AFPQMITPLV TKH 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.267 176.300 -0.056 0.000 0.893 43 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 43 R CB 0.000 30.200 30.300 -0.167 0.000 0.687 44 W N 3.920 125.216 121.300 -0.006 0.000 2.465 44 W HA -0.074 4.511 4.660 -0.125 0.000 0.268 44 W C 0.733 177.244 176.519 -0.012 0.000 1.242 44 W CA 1.298 58.638 57.345 -0.008 0.000 1.248 44 W CB -0.071 29.388 29.460 -0.001 0.000 1.118 44 W HN 0.536 nan 8.180 nan 0.000 0.587 45 E N 1.098 120.778 120.200 -0.867 0.000 2.489 45 E HA -0.042 4.236 4.350 -0.121 0.000 0.193 45 E C 1.507 177.903 176.600 -0.340 0.000 1.057 45 E CA 0.855 56.782 56.400 -0.787 0.000 0.866 45 E CB -1.034 28.029 29.700 -1.061 0.000 0.916 45 E HN 0.038 nan 8.360 nan 0.000 0.500 46 T N 2.610 116.982 114.554 -0.303 0.000 2.649 46 T HA -0.152 4.126 4.350 -0.121 0.000 0.268 46 T C -0.867 173.603 174.700 -0.382 0.000 1.036 46 T CA 2.348 64.232 62.100 -0.359 0.000 1.157 46 T CB -1.172 67.501 68.868 -0.325 0.000 0.861 46 T HN 0.272 nan 8.240 nan 0.000 0.445 47 P HA -0.082 nan 4.420 nan 0.000 0.218 47 P C 1.095 178.421 177.300 0.042 0.000 1.148 47 P CA 0.996 64.080 63.100 -0.027 0.000 0.822 47 P CB -0.154 31.582 31.700 0.060 0.000 0.784 48 Y N -0.550 119.674 120.300 -0.127 0.000 2.200 48 Y HA -0.173 4.304 4.550 -0.121 0.000 0.290 48 Y C 2.216 178.054 175.900 -0.104 0.000 1.137 48 Y CA 1.165 59.202 58.100 -0.105 0.000 1.163 48 Y CB -0.360 37.999 38.460 -0.169 0.000 0.988 48 Y HN -0.227 nan 8.280 nan 0.000 0.518 49 M N -0.498 118.952 119.600 -0.250 0.000 2.159 49 M HA -0.247 4.161 4.480 -0.121 0.000 0.263 49 M C 1.854 178.072 176.300 -0.136 0.000 1.063 49 M CA 1.789 56.910 55.300 -0.299 0.000 1.110 49 M CB -1.519 30.921 32.600 -0.267 0.000 1.374 49 M HN 0.513 nan 8.290 nan 0.000 0.411 50 H N -1.211 117.778 119.070 -0.135 0.000 2.423 50 H HA -0.073 4.411 4.556 -0.120 0.000 0.297 50 H C 2.449 177.721 175.328 -0.093 0.000 1.075 50 H CA 1.205 57.201 56.048 -0.086 0.000 1.342 50 H CB 0.287 30.025 29.762 -0.040 0.000 1.395 50 H HN 0.340 nan 8.280 nan 0.000 0.530 51 S N 0.408 116.115 115.700 0.013 0.000 2.368 51 S HA -0.097 4.301 4.470 -0.121 0.000 0.224 51 S C 2.089 176.623 174.600 -0.109 0.000 1.029 51 S CA 0.693 58.875 58.200 -0.031 0.000 0.988 51 S CB -0.168 63.035 63.200 0.004 0.000 0.838 51 S HN 0.296 nan 8.310 nan 0.000 0.462 52 L N 1.080 122.160 121.223 -0.239 0.000 2.056 52 L HA -0.009 4.259 4.340 -0.121 0.000 0.207 52 L C 3.037 179.840 176.870 -0.113 0.000 1.078 52 L CA 1.144 55.849 54.840 -0.225 0.000 0.749 52 L CB -0.853 40.991 42.059 -0.358 0.000 0.901 52 L HN 0.407 nan 8.230 nan 0.000 0.433 53 A N 0.411 123.182 122.820 -0.081 0.000 1.865 53 A HA -0.226 4.021 4.320 -0.121 0.000 0.217 53 A C 2.554 180.114 177.584 -0.040 0.000 1.191 53 A CA 2.029 54.044 52.037 -0.036 0.000 0.623 53 A CB -0.853 18.153 19.000 0.010 0.000 0.826 53 A HN 0.399 nan 8.150 nan 0.000 0.444 54 A N -0.380 122.416 122.820 -0.039 0.000 1.933 54 A HA 0.146 4.394 4.320 -0.121 0.000 0.218 54 A C 2.499 180.063 177.584 -0.034 0.000 1.175 54 A CA 2.229 54.242 52.037 -0.039 0.000 0.628 54 A CB -0.986 17.994 19.000 -0.033 0.000 0.814 54 A HN 1.092 nan 8.150 nan 0.000 0.444 55 A N -0.239 122.559 122.820 -0.036 0.000 1.898 55 A HA 0.219 4.466 4.320 -0.121 0.000 0.216 55 A C 2.457 180.031 177.584 -0.018 0.000 1.181 55 A CA 1.885 53.906 52.037 -0.028 0.000 0.620 55 A CB -0.948 18.033 19.000 -0.032 0.000 0.819 55 A HN 1.077 nan 8.150 nan 0.000 0.442 56 A N -0.718 122.091 122.820 -0.019 0.000 2.067 56 A HA 0.319 4.567 4.320 -0.121 0.000 0.219 56 A C 2.087 179.662 177.584 -0.014 0.000 1.158 56 A CA 1.630 53.665 52.037 -0.003 0.000 0.661 56 A CB -0.510 18.491 19.000 0.001 0.000 0.801 56 A HN 1.044 nan 8.150 nan 0.000 0.452 57 A N -0.109 122.691 122.820 -0.034 0.000 2.348 57 A HA 0.277 4.525 4.320 -0.121 0.000 0.224 57 A C 2.016 179.575 177.584 -0.041 0.000 1.227 57 A CA 0.980 52.988 52.037 -0.049 0.000 0.885 57 A CB -0.555 18.404 19.000 -0.068 0.000 0.933 57 A HN 0.797 nan 8.150 nan 0.000 0.506 58 S N -0.095 115.588 115.700 -0.028 0.000 2.469 58 S HA -0.086 4.312 4.470 -0.121 0.000 0.238 58 S C 1.555 176.141 174.600 -0.023 0.000 0.998 58 S CA 0.729 58.915 58.200 -0.024 0.000 0.957 58 S CB -0.220 62.969 63.200 -0.018 0.000 0.764 58 S HN 0.456 nan 8.310 nan 0.000 0.514 59 R N 1.236 121.724 120.500 -0.020 0.000 2.362 59 R HA 0.347 4.614 4.340 -0.121 0.000 0.227 59 R C 1.635 177.916 176.300 -0.032 0.000 0.905 59 R CA 0.519 56.607 56.100 -0.020 0.000 1.067 59 R CB -0.768 29.528 30.300 -0.008 0.000 1.078 59 R HN 0.558 nan 8.270 nan 0.000 0.516 60 G N 0.382 109.155 108.800 -0.044 0.000 2.575 60 G HA2 -0.222 3.665 3.960 -0.121 0.000 0.267 60 G HA3 -0.222 3.665 3.960 -0.121 0.000 0.267 60 G C 0.558 175.425 174.900 -0.054 0.000 1.264 60 G CA 0.187 45.248 45.100 -0.065 0.000 0.935 60 G HN 0.624 nan 8.290 nan 0.000 0.568 61 G N -0.455 108.308 108.800 -0.062 0.000 2.550 61 G HA2 -0.050 3.838 3.960 -0.121 0.000 0.277 61 G HA3 -0.050 3.838 3.960 -0.121 0.000 0.277 61 G C 0.382 175.268 174.900 -0.023 0.000 1.190 61 G CA 1.486 46.556 45.100 -0.051 0.000 0.971 61 G HN 1.712 nan 8.290 nan 0.000 0.559 62 R N -0.416 120.068 120.500 -0.027 0.000 2.255 62 R HA 0.584 4.852 4.340 -0.121 0.000 0.326 62 R C -0.420 175.982 176.300 0.169 0.000 0.986 62 R CA -0.492 55.627 56.100 0.032 0.000 0.847 62 R CB 1.203 31.377 30.300 -0.210 0.000 1.111 62 R HN 0.498 nan 8.270 nan 0.000 0.452 63 V N 5.823 125.874 119.914 0.229 0.000 2.483 63 V HA 0.375 4.423 4.120 -0.121 0.000 0.295 63 V C -0.731 175.496 176.094 0.223 0.000 1.035 63 V CA -0.940 61.475 62.300 0.192 0.000 0.896 63 V CB 1.600 33.452 31.823 0.049 0.000 0.986 63 V HN 0.577 nan 8.190 nan 0.000 0.447 64 L N 4.256 125.438 121.223 -0.067 0.000 2.313 64 L HA 0.616 4.883 4.340 -0.121 0.000 0.283 64 L C -0.314 176.532 176.870 -0.039 0.000 1.013 64 L CA 0.028 54.691 54.840 -0.294 0.000 0.816 64 L CB 1.371 42.775 42.059 -1.092 0.000 1.236 64 L HN 0.835 nan 8.230 nan 0.000 0.419 65 E N 4.289 124.541 120.200 0.088 0.000 2.185 65 E HA 0.478 4.756 4.350 -0.121 0.000 0.261 65 E C -1.700 174.897 176.600 -0.005 0.000 0.879 65 E CA -0.714 55.729 56.400 0.072 0.000 0.756 65 E CB 1.535 31.369 29.700 0.224 0.000 1.152 65 E HN 0.514 nan 8.360 nan 0.000 0.416 66 V N 4.039 123.882 119.914 -0.117 0.000 2.348 66 V HA 0.640 4.688 4.120 -0.121 0.000 0.270 66 V C 0.454 176.402 176.094 -0.244 0.000 1.037 66 V CA 0.236 62.434 62.300 -0.171 0.000 0.872 66 V CB 0.735 32.365 31.823 -0.322 0.000 1.002 66 V HN 0.920 nan 8.190 nan 0.000 0.464 67 G N 3.916 112.631 108.800 -0.142 0.000 3.251 67 G HA2 -0.205 3.682 3.960 -0.121 0.000 0.680 67 G HA3 -0.205 3.682 3.960 -0.121 0.000 0.680 67 G C -0.304 174.542 174.900 -0.090 0.000 1.129 67 G CA -0.028 44.966 45.100 -0.175 0.000 0.994 67 G HN 0.687 nan 8.290 nan 0.000 0.450 68 F N 2.679 122.502 119.950 -0.212 0.000 2.149 68 F HA 0.291 4.746 4.527 -0.121 0.000 0.294 68 F C 2.372 178.020 175.800 -0.254 0.000 1.095 68 F CA 2.354 60.201 58.000 -0.255 0.000 1.276 68 F CB 0.030 38.878 39.000 -0.253 0.000 1.023 68 F HN 1.512 nan 8.300 nan 0.000 0.480 69 G N 0.999 109.677 108.800 -0.204 0.000 2.634 69 G HA2 -0.384 3.504 3.960 -0.121 0.000 0.318 69 G HA3 -0.384 3.504 3.960 -0.121 0.000 0.318 69 G C 0.617 175.256 174.900 -0.435 0.000 1.207 69 G CA 0.641 45.574 45.100 -0.278 0.000 0.987 69 G HN 0.243 nan 8.290 nan 0.000 0.547 70 M N 1.825 121.133 119.600 -0.487 0.000 2.404 70 M HA 0.523 4.931 4.480 -0.121 0.000 0.271 70 M C 1.672 177.562 176.300 -0.683 0.000 1.128 70 M CA 0.617 55.633 55.300 -0.474 0.000 0.982 70 M CB -0.576 31.857 32.600 -0.278 0.000 1.445 70 M HN 2.101 nan 8.290 nan 0.000 0.495 71 A N 0.547 122.706 122.820 -1.101 0.000 2.783 71 A HA -0.218 4.029 4.320 -0.121 0.000 0.292 71 A C 1.222 178.516 177.584 -0.482 0.000 1.495 71 A CA 0.854 52.216 52.037 -1.126 0.000 0.787 71 A CB -2.507 15.574 19.000 -1.531 0.000 1.017 71 A HN 0.529 nan 8.150 nan 0.000 0.516 72 I N -1.445 118.917 120.570 -0.347 0.000 2.406 72 I HA -0.075 4.022 4.170 -0.121 0.000 0.249 72 I C 2.572 178.656 176.117 -0.055 0.000 1.122 72 I CA 1.496 62.692 61.300 -0.174 0.000 1.431 72 I CB -0.156 37.709 38.000 -0.225 0.000 1.087 72 I HN 0.561 nan 8.210 nan 0.000 0.424 73 A N 0.262 123.012 122.820 -0.116 0.000 1.903 73 A HA 0.098 4.346 4.320 -0.121 0.000 0.213 73 A C 2.473 180.082 177.584 0.042 0.000 1.185 73 A CA 1.101 53.122 52.037 -0.026 0.000 0.628 73 A CB -0.744 18.194 19.000 -0.105 0.000 0.830 73 A HN 0.335 nan 8.150 nan 0.000 0.446 74 A N -0.410 122.401 122.820 -0.015 0.000 1.978 74 A HA -0.086 4.162 4.320 -0.121 0.000 0.220 74 A C 2.349 180.190 177.584 0.429 0.000 1.170 74 A CA 2.096 54.250 52.037 0.196 0.000 0.636 74 A CB -0.686 18.204 19.000 -0.182 0.000 0.810 74 A HN 0.412 nan 8.150 nan 0.000 0.448 75 S N -1.237 114.637 115.700 0.291 0.000 2.436 75 S HA -0.046 4.352 4.470 -0.121 0.000 0.228 75 S C 2.011 176.754 174.600 0.238 0.000 1.014 75 S CA 1.196 59.645 58.200 0.415 0.000 0.950 75 S CB -0.149 63.246 63.200 0.326 0.000 0.784 75 S HN 0.615 nan 8.310 nan 0.000 0.504 76 R N 1.407 121.995 120.500 0.147 0.000 2.200 76 R HA 0.184 4.451 4.340 -0.121 0.000 0.208 76 R C 1.632 177.946 176.300 0.022 0.000 1.033 76 R CA 0.748 56.849 56.100 0.000 0.000 1.000 76 R CB -0.812 29.449 30.300 -0.064 0.000 0.906 76 R HN 0.223 nan 8.270 nan 0.000 0.462 77 V N 0.655 120.616 119.914 0.078 0.000 2.323 77 V HA -0.148 3.900 4.120 -0.121 0.000 0.244 77 V C 1.919 178.037 176.094 0.039 0.000 1.041 77 V CA 1.527 63.821 62.300 -0.009 0.000 1.025 77 V CB -0.348 31.389 31.823 -0.144 0.000 0.656 77 V HN 0.339 nan 8.190 nan 0.000 0.451 78 Q N -0.351 119.566 119.800 0.195 0.000 2.439 78 Q HA -0.198 4.070 4.340 -0.121 0.000 0.211 78 Q C 1.941 178.074 176.000 0.222 0.000 0.978 78 Q CA 1.063 57.036 55.803 0.283 0.000 0.897 78 Q CB -0.160 28.751 28.738 0.287 0.000 0.956 78 Q HN 0.659 nan 8.270 nan 0.000 0.483 79 Q N -0.721 119.154 119.800 0.125 0.000 2.403 79 Q HA 0.195 4.463 4.340 -0.121 0.000 0.203 79 Q C -0.137 175.904 176.000 0.068 0.000 0.932 79 Q CA -0.158 55.690 55.803 0.075 0.000 0.945 79 Q CB 0.587 29.328 28.738 0.006 0.000 1.045 79 Q HN 0.195 nan 8.270 nan 0.000 0.511 80 A N 0.909 123.767 122.820 0.063 0.000 2.281 80 A HA 0.464 4.712 4.320 -0.121 0.000 0.329 80 A C -2.179 175.373 177.584 -0.052 0.000 1.122 80 A CA -1.565 50.470 52.037 -0.003 0.000 0.850 80 A CB 0.296 19.268 19.000 -0.048 0.000 1.207 80 A HN 0.013 nan 8.150 nan 0.000 0.495 81 P HA 0.056 nan 4.420 nan 0.000 0.285 81 P C -0.045 177.080 177.300 -0.292 0.000 1.521 81 P CA 0.031 63.046 63.100 -0.142 0.000 0.792 81 P CB -0.584 31.077 31.700 -0.065 0.000 1.613 82 I N 1.390 121.696 120.570 -0.440 0.000 3.112 82 I HA -0.096 4.002 4.170 -0.121 0.000 0.284 82 I C 1.979 177.808 176.117 -0.481 0.000 1.227 82 I CA 0.631 61.699 61.300 -0.386 0.000 1.369 82 I CB 0.484 38.312 38.000 -0.286 0.000 1.376 82 I HN 0.022 nan 8.210 nan 0.000 0.608 83 K N 2.364 122.656 120.400 -0.180 0.000 2.344 83 K HA 0.297 4.545 4.320 -0.121 0.000 0.200 83 K C -0.147 176.509 176.600 0.093 0.000 1.132 83 K CA 0.206 56.461 56.287 -0.053 0.000 0.935 83 K CB 0.423 32.912 32.500 -0.018 0.000 1.089 83 K HN 0.591 nan 8.250 nan 0.000 0.496 84 E N 0.040 120.335 120.200 0.158 0.000 2.340 84 E HA 0.218 4.496 4.350 -0.121 0.000 0.273 84 E C -1.744 175.139 176.600 0.472 0.000 0.891 84 E CA -0.747 55.863 56.400 0.350 0.000 0.757 84 E CB 2.255 32.244 29.700 0.482 0.000 1.231 84 E HN 0.263 nan 8.360 nan 0.000 0.439 85 H N 1.854 121.195 119.070 0.452 0.000 2.991 85 H HA 0.243 4.726 4.556 -0.121 0.000 0.304 85 H C -1.505 174.140 175.328 0.528 0.000 1.040 85 H CA -0.847 55.469 56.048 0.447 0.000 1.410 85 H CB 0.681 30.657 29.762 0.356 0.000 1.529 85 H HN 0.353 nan 8.280 nan 0.000 0.509 86 W N 6.690 128.218 121.300 0.379 0.000 2.391 86 W HA 0.348 4.935 4.660 -0.122 0.000 0.311 86 W C -0.454 176.142 176.519 0.129 0.000 1.087 86 W CA -1.008 56.486 57.345 0.248 0.000 1.209 86 W CB 0.599 30.286 29.460 0.378 0.000 1.273 86 W HN 0.467 nan 8.180 nan 0.000 0.482 87 I N 3.167 123.864 120.570 0.212 0.000 2.499 87 I HA 0.588 4.685 4.170 -0.121 0.000 0.288 87 I C -1.183 175.000 176.117 0.110 0.000 1.048 87 I CA -0.911 60.448 61.300 0.098 0.000 1.062 87 I CB 1.078 39.038 38.000 -0.066 0.000 1.238 87 I HN 0.284 nan 8.210 nan 0.000 0.426 88 I N 5.750 126.389 120.570 0.116 0.000 2.365 88 I HA 0.536 4.633 4.170 -0.121 0.000 0.291 88 I C -0.331 175.840 176.117 0.090 0.000 1.004 88 I CA -0.195 61.182 61.300 0.128 0.000 1.311 88 I CB 1.382 39.474 38.000 0.152 0.000 1.401 88 I HN 0.644 nan 8.210 nan 0.000 0.491 89 E N 4.742 125.010 120.200 0.114 0.000 2.291 89 E HA 0.274 4.552 4.350 -0.121 0.000 0.276 89 E C -0.067 176.550 176.600 0.029 0.000 0.896 89 E CA -0.804 55.651 56.400 0.091 0.000 0.774 89 E CB 1.381 31.189 29.700 0.179 0.000 1.227 89 E HN 0.702 nan 8.360 nan 0.000 0.413 90 C N 2.754 122.033 119.300 -0.035 0.000 2.551 90 C HA 0.402 4.789 4.460 -0.121 0.000 0.277 90 C C 0.924 175.886 174.990 -0.046 0.000 1.349 90 C CA -0.247 58.726 59.018 -0.075 0.000 1.750 90 C CB -1.131 26.546 27.740 -0.105 0.000 2.058 90 C HN 0.677 nan 8.230 nan 0.000 0.518 91 N N 2.050 120.751 118.700 0.003 0.000 2.497 91 N HA 0.160 4.828 4.740 -0.121 0.000 0.271 91 N C 0.612 176.164 175.510 0.070 0.000 1.142 91 N CA 0.408 53.481 53.050 0.038 0.000 0.965 91 N CB 0.626 39.150 38.487 0.062 0.000 1.077 91 N HN 0.411 nan 8.380 nan 0.000 0.462 92 D N 2.443 122.871 120.400 0.046 0.000 2.097 92 D HA -0.099 4.468 4.640 -0.121 0.000 0.195 92 D C 1.746 178.111 176.300 0.108 0.000 0.989 92 D CA 1.858 55.898 54.000 0.068 0.000 0.827 92 D CB -0.329 40.489 40.800 0.030 0.000 0.966 92 D HN 0.712 nan 8.370 nan 0.000 0.456 93 G N -0.318 108.529 108.800 0.078 0.000 2.422 93 G HA2 -0.163 3.725 3.960 -0.121 0.000 0.218 93 G HA3 -0.163 3.725 3.960 -0.121 0.000 0.218 93 G C 1.760 176.711 174.900 0.085 0.000 1.140 93 G CA 1.013 46.156 45.100 0.071 0.000 0.775 93 G HN 0.323 nan 8.290 nan 0.000 0.545 94 V N -0.075 119.902 119.914 0.105 0.000 2.488 94 V HA 0.029 4.077 4.120 -0.121 0.000 0.246 94 V C 2.225 178.378 176.094 0.097 0.000 1.046 94 V CA 1.143 63.520 62.300 0.128 0.000 1.053 94 V CB -0.572 31.337 31.823 0.143 0.000 0.679 94 V HN 0.358 nan 8.190 nan 0.000 0.458 95 F N 0.993 120.920 119.950 -0.038 0.000 2.134 95 F HA -0.215 4.239 4.527 -0.121 0.000 0.299 95 F C 2.595 178.339 175.800 -0.093 0.000 1.097 95 F CA 1.818 59.757 58.000 -0.102 0.000 1.264 95 F CB -0.079 38.874 39.000 -0.078 0.000 1.001 95 F HN 0.121 nan 8.300 nan 0.000 0.479 96 Q N -0.293 119.540 119.800 0.055 0.000 2.181 96 Q HA -0.214 4.054 4.340 -0.121 0.000 0.205 96 Q C 2.314 178.270 176.000 -0.073 0.000 0.980 96 Q CA 1.419 57.218 55.803 -0.008 0.000 0.862 96 Q CB -0.220 28.550 28.738 0.053 0.000 0.905 96 Q HN 0.457 nan 8.270 nan 0.000 0.429 97 R N 0.087 120.564 120.500 -0.038 0.000 2.093 97 R HA -0.082 4.186 4.340 -0.121 0.000 0.224 97 R C 2.329 178.598 176.300 -0.052 0.000 1.101 97 R CA 0.650 56.767 56.100 0.027 0.000 0.979 97 R CB -0.240 30.141 30.300 0.134 0.000 0.877 97 R HN 0.181 nan 8.270 nan 0.000 0.441 98 L N 1.583 122.567 121.223 -0.398 0.000 2.046 98 L HA -0.191 4.077 4.340 -0.121 0.000 0.208 98 L C 1.956 178.529 176.870 -0.494 0.000 1.077 98 L CA 1.787 56.055 54.840 -0.954 0.000 0.747 98 L CB -0.451 40.785 42.059 -1.373 0.000 0.896 98 L HN 0.120 nan 8.230 nan 0.000 0.432 99 Q N -0.436 119.046 119.800 -0.530 0.000 2.135 99 Q HA -0.234 4.033 4.340 -0.121 0.000 0.204 99 Q C 2.064 177.966 176.000 -0.163 0.000 0.981 99 Q CA 1.720 57.296 55.803 -0.379 0.000 0.856 99 Q CB -0.538 27.983 28.738 -0.361 0.000 0.902 99 Q HN 0.758 nan 8.270 nan 0.000 0.425 100 N N -0.097 118.552 118.700 -0.083 0.000 2.250 100 N HA -0.160 4.508 4.740 -0.121 0.000 0.181 100 N C 1.622 177.163 175.510 0.052 0.000 1.017 100 N CA 0.719 53.763 53.050 -0.010 0.000 0.866 100 N CB -0.134 38.366 38.487 0.021 0.000 0.985 100 N HN 0.333 nan 8.380 nan 0.000 0.429 101 W N 2.118 123.365 121.300 -0.088 0.000 2.358 101 W HA -0.009 4.581 4.660 -0.118 0.000 0.303 101 W C 2.390 178.877 176.519 -0.054 0.000 1.208 101 W CA 2.234 59.569 57.345 -0.016 0.000 1.274 101 W CB -0.460 29.070 29.460 0.116 0.000 1.138 101 W HN 0.160 nan 8.180 nan 0.000 0.515 102 A N 0.527 123.350 122.820 0.005 0.000 1.903 102 A HA -0.269 3.978 4.320 -0.121 0.000 0.219 102 A C 1.897 179.301 177.584 -0.301 0.000 1.191 102 A CA 2.146 54.044 52.037 -0.233 0.000 0.638 102 A CB -1.257 17.676 19.000 -0.112 0.000 0.823 102 A HN 0.338 nan 8.150 nan 0.000 0.451 103 L N 0.022 121.129 121.223 -0.193 0.000 2.189 103 L HA -0.191 4.076 4.340 -0.121 0.000 0.214 103 L C 2.133 178.888 176.870 -0.191 0.000 1.097 103 L CA 2.309 57.053 54.840 -0.160 0.000 0.764 103 L CB -0.799 41.196 42.059 -0.106 0.000 0.900 103 L HN 0.599 nan 8.230 nan 0.000 0.436 104 K N -1.688 118.555 120.400 -0.263 0.000 2.358 104 K HA 0.128 4.375 4.320 -0.121 0.000 0.197 104 K C 0.294 176.686 176.600 -0.347 0.000 1.025 104 K CA -0.328 55.805 56.287 -0.255 0.000 1.104 104 K CB 0.319 32.696 32.500 -0.205 0.000 0.855 104 K HN 0.151 nan 8.250 nan 0.000 0.531 105 Q N 1.924 121.433 119.800 -0.486 0.000 2.327 105 Q HA 0.098 4.365 4.340 -0.121 0.000 0.254 105 Q C -1.469 174.337 176.000 -0.323 0.000 0.952 105 Q CA -2.038 53.462 55.803 -0.504 0.000 0.884 105 Q CB 0.587 28.895 28.738 -0.718 0.000 1.224 105 Q HN 0.004 nan 8.270 nan 0.000 0.422 106 P HA -0.092 nan 4.420 nan 0.000 0.219 106 P C -0.513 176.492 177.300 -0.491 0.000 1.150 106 P CA 1.189 64.027 63.100 -0.436 0.000 0.814 106 P CB 0.382 31.738 31.700 -0.572 0.000 0.787 107 H N -0.612 118.440 119.070 -0.030 0.000 2.492 107 H HA 0.291 4.774 4.556 -0.121 0.000 0.345 107 H C 0.369 175.718 175.328 0.034 0.000 1.136 107 H CA -1.020 55.040 56.048 0.020 0.000 1.202 107 H CB 1.474 31.271 29.762 0.058 0.000 1.524 107 H HN -0.171 nan 8.280 nan 0.000 0.506 108 K N 2.947 123.443 120.400 0.159 0.000 2.440 108 K HA 0.033 4.281 4.320 -0.121 0.000 0.275 108 K C -0.480 176.207 176.600 0.145 0.000 1.082 108 K CA -0.010 56.335 56.287 0.097 0.000 1.135 108 K CB 0.030 32.585 32.500 0.092 0.000 0.864 108 K HN 0.430 nan 8.250 nan 0.000 0.479 109 V N 3.332 123.280 119.914 0.057 0.000 2.555 109 V HA 0.593 4.640 4.120 -0.121 0.000 0.302 109 V C -0.861 175.180 176.094 -0.089 0.000 1.038 109 V CA -0.768 61.576 62.300 0.073 0.000 0.887 109 V CB 1.728 33.600 31.823 0.082 0.000 0.991 109 V HN 0.525 nan 8.190 nan 0.000 0.434 110 V N 5.385 125.179 119.914 -0.201 0.000 2.349 110 V HA 0.768 4.815 4.120 -0.121 0.000 0.284 110 V C -2.782 173.190 176.094 -0.204 0.000 1.014 110 V CA -2.015 60.073 62.300 -0.354 0.000 0.826 110 V CB 1.476 32.791 31.823 -0.847 0.000 1.009 110 V HN 0.924 nan 8.190 nan 0.000 0.431 111 P HA 0.484 nan 4.420 nan 0.000 0.281 111 P C -1.182 176.246 177.300 0.213 0.000 1.252 111 P CA -0.284 62.809 63.100 -0.012 0.000 0.778 111 P CB 1.173 32.703 31.700 -0.283 0.000 0.895 112 L N 3.352 124.744 121.223 0.282 0.000 2.319 112 L HA 0.445 4.713 4.340 -0.121 0.000 0.281 112 L C 0.541 177.490 176.870 0.132 0.000 1.005 112 L CA -0.433 54.522 54.840 0.192 0.000 0.828 112 L CB 1.267 43.429 42.059 0.171 0.000 1.227 112 L HN 0.298 nan 8.230 nan 0.000 0.415 113 K N 2.320 122.548 120.400 -0.287 0.000 2.201 113 K HA 0.754 5.002 4.320 -0.121 0.000 0.278 113 K C 0.046 176.445 176.600 -0.336 0.000 1.027 113 K CA 0.134 55.980 56.287 -0.735 0.000 0.909 113 K CB 1.033 32.547 32.500 -1.643 0.000 1.062 113 K HN 0.781 nan 8.250 nan 0.000 0.465 114 G N 2.218 110.880 108.800 -0.229 0.000 2.334 114 G HA2 0.001 3.888 3.960 -0.121 0.000 0.315 114 G HA3 0.001 3.888 3.960 -0.121 0.000 0.315 114 G C -1.544 173.299 174.900 -0.095 0.000 1.284 114 G CA -1.044 43.968 45.100 -0.146 0.000 0.985 114 G HN 0.531 nan 8.290 nan 0.000 0.504 115 L N 1.516 122.670 121.223 -0.115 0.000 2.350 115 L HA 0.296 4.564 4.340 -0.121 0.000 0.275 115 L C 2.113 178.914 176.870 -0.115 0.000 1.099 115 L CA -0.777 53.960 54.840 -0.171 0.000 0.808 115 L CB 0.931 42.834 42.059 -0.261 0.000 1.149 115 L HN 0.876 nan 8.230 nan 0.000 0.442 116 W N 1.460 122.763 121.300 0.005 0.000 2.364 116 W HA -0.148 4.438 4.660 -0.124 0.000 0.281 116 W C 0.898 177.439 176.519 0.036 0.000 1.219 116 W CA 0.616 57.989 57.345 0.047 0.000 1.220 116 W CB -0.437 29.109 29.460 0.143 0.000 1.127 116 W HN 0.634 nan 8.180 nan 0.000 0.556 117 E N 1.067 120.885 120.200 -0.637 0.000 2.204 117 E HA -0.171 4.106 4.350 -0.121 0.000 0.195 117 E C 1.780 178.309 176.600 -0.120 0.000 0.990 117 E CA 1.943 58.026 56.400 -0.527 0.000 0.821 117 E CB -0.203 29.076 29.700 -0.702 0.000 0.750 117 E HN 0.474 nan 8.360 nan 0.000 0.477 118 E N -1.038 119.099 120.200 -0.105 0.000 2.330 118 E HA 0.037 4.315 4.350 -0.121 0.000 0.200 118 E C 1.761 178.366 176.600 0.009 0.000 0.922 118 E CA 0.151 56.528 56.400 -0.038 0.000 0.935 118 E CB 0.562 30.223 29.700 -0.065 0.000 0.917 118 E HN 0.002 nan 8.360 nan 0.000 0.491 119 V N 1.235 121.165 119.914 0.026 0.000 2.346 119 V HA -0.121 3.927 4.120 -0.121 0.000 0.244 119 V C 2.309 178.454 176.094 0.084 0.000 1.037 119 V CA 1.692 64.031 62.300 0.065 0.000 1.029 119 V CB -0.510 31.366 31.823 0.089 0.000 0.663 119 V HN 0.285 nan 8.190 nan 0.000 0.454 120 A N 0.890 123.744 122.820 0.057 0.000 1.917 120 A HA -0.151 4.097 4.320 -0.121 0.000 0.219 120 A C 0.440 177.974 177.584 -0.082 0.000 1.182 120 A CA 2.180 54.159 52.037 -0.097 0.000 0.633 120 A CB -1.951 16.769 19.000 -0.467 0.000 0.819 120 A HN 0.543 nan 8.150 nan 0.000 0.448 121 P HA -0.121 nan 4.420 nan 0.000 0.223 121 P C 1.469 178.848 177.300 0.133 0.000 1.144 121 P CA 1.801 65.027 63.100 0.210 0.000 0.783 121 P CB -0.305 31.523 31.700 0.214 0.000 0.771 122 T N -4.549 110.065 114.554 0.101 0.000 3.081 122 T HA 0.072 4.350 4.350 -0.121 0.000 0.255 122 T C 0.648 175.404 174.700 0.094 0.000 1.113 122 T CA 0.122 62.276 62.100 0.090 0.000 1.082 122 T CB -0.530 68.389 68.868 0.085 0.000 0.939 122 T HN -0.210 nan 8.240 nan 0.000 0.506 123 L N 3.445 124.740 121.223 0.121 0.000 2.371 123 L HA 0.500 4.768 4.340 -0.121 0.000 0.272 123 L C -2.014 174.866 176.870 0.017 0.000 1.124 123 L CA -2.471 52.430 54.840 0.102 0.000 0.816 123 L CB 0.687 42.900 42.059 0.257 0.000 1.129 123 L HN 0.115 nan 8.230 nan 0.000 0.448 124 P HA 0.189 nan 4.420 nan 0.000 0.281 124 P C -0.940 176.323 177.300 -0.062 0.000 1.249 124 P CA -0.690 62.329 63.100 -0.135 0.000 0.810 124 P CB 0.750 32.301 31.700 -0.249 0.000 1.008 125 D N 0.548 120.938 120.400 -0.017 0.000 2.419 125 D HA 0.242 4.809 4.640 -0.121 0.000 0.236 125 D C 1.298 177.589 176.300 -0.016 0.000 1.165 125 D CA 1.362 55.359 54.000 -0.005 0.000 0.882 125 D CB -0.335 40.454 40.800 -0.018 0.000 1.201 125 D HN 0.653 nan 8.370 nan 0.000 0.443 126 G N 0.839 109.622 108.800 -0.028 0.000 2.441 126 G HA2 -0.349 3.539 3.960 -0.121 0.000 0.298 126 G HA3 -0.349 3.539 3.960 -0.121 0.000 0.298 126 G C 0.632 175.478 174.900 -0.090 0.000 0.949 126 G CA 1.035 46.102 45.100 -0.055 0.000 1.072 126 G HN 0.690 nan 8.290 nan 0.000 0.512 127 H N -1.242 117.642 119.070 -0.309 0.000 2.582 127 H HA 0.447 4.931 4.556 -0.121 0.000 0.269 127 H C 0.693 175.458 175.328 -0.939 0.000 0.962 127 H CA 0.374 56.014 56.048 -0.680 0.000 1.230 127 H CB 0.244 29.413 29.762 -0.989 0.000 1.445 127 H HN 0.393 nan 8.280 nan 0.000 0.528 128 F N -0.344 119.535 119.950 -0.118 0.000 2.507 128 F HA 0.254 4.710 4.527 -0.119 0.000 0.327 128 F C 1.091 176.838 175.800 -0.089 0.000 1.068 128 F CA -0.921 56.994 58.000 -0.141 0.000 0.965 128 F CB 1.550 40.504 39.000 -0.077 0.000 1.192 128 F HN -0.031 nan 8.300 nan 0.000 0.476 129 D N 0.857 121.314 120.400 0.094 0.000 2.277 129 D HA 0.156 4.724 4.640 -0.121 0.000 0.209 129 D C 0.639 176.984 176.300 0.076 0.000 0.970 129 D CA 0.706 54.731 54.000 0.042 0.000 0.874 129 D CB 0.687 41.486 40.800 -0.001 0.000 0.982 129 D HN 0.638 nan 8.370 nan 0.000 0.504 130 G N 0.399 109.267 108.800 0.114 0.000 2.706 130 G HA2 0.593 4.480 3.960 -0.121 0.000 0.297 130 G HA3 0.593 4.480 3.960 -0.121 0.000 0.297 130 G C -1.343 173.612 174.900 0.091 0.000 1.403 130 G CA -0.499 44.655 45.100 0.089 0.000 0.954 130 G HN -0.037 nan 8.290 nan 0.000 0.500 131 I N 1.220 121.844 120.570 0.090 0.000 2.498 131 I HA 0.402 4.499 4.170 -0.121 0.000 0.290 131 I C -1.172 174.998 176.117 0.089 0.000 1.032 131 I CA -0.964 60.381 61.300 0.076 0.000 1.073 131 I CB 2.403 40.505 38.000 0.169 0.000 1.251 131 I HN 0.321 nan 8.210 nan 0.000 0.426 132 L N 8.049 129.299 121.223 0.046 0.000 2.388 132 L HA 0.405 4.673 4.340 -0.121 0.000 0.267 132 L C -1.722 175.141 176.870 -0.013 0.000 0.995 132 L CA -0.445 54.415 54.840 0.034 0.000 0.864 132 L CB 0.797 42.861 42.059 0.007 0.000 1.216 132 L HN 0.478 nan 8.230 nan 0.000 0.430 133 Y N 4.254 124.465 120.300 -0.148 0.000 2.434 133 Y HA 0.541 5.018 4.550 -0.123 0.000 0.341 133 Y C -0.741 175.045 175.900 -0.189 0.000 0.965 133 Y CA -0.195 57.714 58.100 -0.319 0.000 1.205 133 Y CB 0.821 38.963 38.460 -0.530 0.000 1.121 133 Y HN 0.713 nan 8.280 nan 0.000 0.507 134 D N 4.697 124.773 120.400 -0.540 0.000 2.378 134 D HA 0.257 4.825 4.640 -0.121 0.000 0.265 134 D C -0.866 175.085 176.300 -0.582 0.000 1.229 134 D CA 0.043 53.765 54.000 -0.463 0.000 0.914 134 D CB 0.974 41.596 40.800 -0.296 0.000 1.140 134 D HN 0.524 nan 8.370 nan 0.000 0.516 135 T N 1.256 115.349 114.554 -0.768 0.000 2.905 135 T HA 0.576 4.854 4.350 -0.121 0.000 0.283 135 T C -0.904 173.524 174.700 -0.453 0.000 1.031 135 T CA -0.565 61.135 62.100 -0.668 0.000 1.002 135 T CB 0.784 69.177 68.868 -0.792 0.000 1.200 135 T HN 0.247 nan 8.240 nan 0.000 0.560 136 Y N -0.566 119.479 120.300 -0.426 0.000 2.549 136 Y HA 0.799 5.281 4.550 -0.113 0.000 0.339 136 Y C -2.816 172.667 175.900 -0.695 0.000 1.053 136 Y CA -3.081 54.731 58.100 -0.479 0.000 1.105 136 Y CB 0.319 38.569 38.460 -0.350 0.000 1.258 136 Y HN 0.334 nan 8.280 nan 0.000 0.478 137 P HA 0.110 nan 4.420 nan 0.000 0.274 137 P C -0.495 176.792 177.300 -0.022 0.000 1.246 137 P CA -0.252 62.621 63.100 -0.379 0.000 0.795 137 P CB 1.325 32.759 31.700 -0.443 0.000 1.006 138 L N -0.689 120.594 121.223 0.100 0.000 3.468 138 L HA 0.210 4.477 4.340 -0.121 0.000 0.181 138 L C 0.904 177.916 176.870 0.237 0.000 1.344 138 L CA 0.818 55.754 54.840 0.161 0.000 1.236 138 L CB -1.998 40.126 42.059 0.109 0.000 1.635 138 L HN 0.337 nan 8.230 nan 0.000 0.759 139 S N 1.516 117.330 115.700 0.188 0.000 2.566 139 S HA -0.023 4.375 4.470 -0.121 0.000 0.280 139 S C 1.048 175.805 174.600 0.261 0.000 1.343 139 S CA -0.193 58.111 58.200 0.173 0.000 1.036 139 S CB 0.242 63.520 63.200 0.129 0.000 0.866 139 S HN 0.467 nan 8.310 nan 0.000 0.526 140 E N 1.305 121.595 120.200 0.150 0.000 2.401 140 E HA -0.209 4.069 4.350 -0.121 0.000 0.199 140 E C 0.771 177.482 176.600 0.185 0.000 1.023 140 E CA 1.049 57.498 56.400 0.082 0.000 0.859 140 E CB -0.245 29.394 29.700 -0.102 0.000 0.780 140 E HN 0.881 nan 8.360 nan 0.000 0.523 141 E N 1.370 121.684 120.200 0.189 0.000 2.489 141 E HA -0.033 4.244 4.350 -0.121 0.000 0.193 141 E C 1.056 177.806 176.600 0.249 0.000 1.057 141 E CA 0.969 57.485 56.400 0.193 0.000 0.866 141 E CB 0.181 29.963 29.700 0.137 0.000 0.916 141 E HN 0.344 nan 8.360 nan 0.000 0.500 142 T N -4.042 110.695 114.554 0.305 0.000 3.231 142 T HA 0.082 4.359 4.350 -0.121 0.000 0.292 142 T C 0.855 175.782 174.700 0.378 0.000 1.001 142 T CA -0.717 61.572 62.100 0.314 0.000 0.920 142 T CB -0.647 68.394 68.868 0.289 0.000 1.140 142 T HN 0.223 nan 8.240 nan 0.000 0.525 143 W N 2.210 123.597 121.300 0.146 0.000 2.317 143 W HA -0.199 4.477 4.660 0.026 0.000 0.318 143 W C 1.336 177.835 176.519 -0.032 0.000 1.227 143 W CA 1.341 58.716 57.345 0.049 0.000 1.269 143 W CB -0.120 29.312 29.460 -0.048 0.000 1.155 143 W HN 0.494 nan 8.180 nan 0.000 0.484 144 H N -1.692 117.561 119.070 0.304 0.000 2.586 144 H HA 0.067 4.547 4.556 -0.127 0.000 0.273 144 H C 1.551 176.860 175.328 -0.032 0.000 0.997 144 H CA 1.549 57.686 56.048 0.149 0.000 1.177 144 H CB 0.296 30.220 29.762 0.270 0.000 1.471 144 H HN 0.157 nan 8.280 nan 0.000 0.538 145 T N -2.900 111.682 114.554 0.046 0.000 3.087 145 T HA -0.057 4.221 4.350 -0.121 0.000 0.283 145 T C 1.534 176.106 174.700 -0.213 0.000 0.956 145 T CA -0.105 61.912 62.100 -0.138 0.000 0.894 145 T CB -0.379 68.664 68.868 0.291 0.000 1.160 145 T HN 0.406 nan 8.240 nan 0.000 0.532 146 H N 2.343 121.402 119.070 -0.018 0.000 2.460 146 H HA -0.143 4.339 4.556 -0.124 0.000 0.297 146 H C 2.150 177.506 175.328 0.046 0.000 1.103 146 H CA 1.921 58.039 56.048 0.118 0.000 1.292 146 H CB -0.396 29.483 29.762 0.196 0.000 1.376 146 H HN 0.516 nan 8.280 nan 0.000 0.531 147 Q N 0.765 120.223 119.800 -0.570 0.000 2.230 147 Q HA -0.128 4.140 4.340 -0.121 0.000 0.202 147 Q C 1.687 177.392 176.000 -0.493 0.000 0.963 147 Q CA 1.230 56.656 55.803 -0.629 0.000 0.866 147 Q CB -0.697 27.603 28.738 -0.730 0.000 0.931 147 Q HN 0.653 nan 8.270 nan 0.000 0.452 148 F N 1.724 121.565 119.950 -0.182 0.000 2.407 148 F HA -0.043 4.412 4.527 -0.120 0.000 0.299 148 F C 2.020 177.777 175.800 -0.073 0.000 1.097 148 F CA 0.287 58.210 58.000 -0.128 0.000 1.422 148 F CB -0.074 38.894 39.000 -0.053 0.000 1.067 148 F HN 0.132 nan 8.300 nan 0.000 0.539 149 N N 0.486 119.291 118.700 0.175 0.000 2.173 149 N HA -0.159 4.509 4.740 -0.121 0.000 0.184 149 N C 1.728 177.303 175.510 0.110 0.000 1.025 149 N CA 1.032 54.220 53.050 0.230 0.000 0.852 149 N CB -0.773 37.976 38.487 0.436 0.000 0.998 149 N HN 0.247 nan 8.380 nan 0.000 0.427 150 F N 2.061 121.785 119.950 -0.376 0.000 2.075 150 F HA -0.049 4.405 4.527 -0.121 0.000 0.297 150 F C 2.168 177.718 175.800 -0.417 0.000 1.113 150 F CA 1.132 58.594 58.000 -0.898 0.000 1.218 150 F CB -0.402 37.492 39.000 -1.845 0.000 0.984 150 F HN -0.122 nan 8.300 nan 0.000 0.472 151 I N 0.460 120.837 120.570 -0.322 0.000 2.163 151 I HA -0.329 3.768 4.170 -0.121 0.000 0.243 151 I C 2.409 178.442 176.117 -0.141 0.000 1.085 151 I CA 1.726 62.918 61.300 -0.179 0.000 1.347 151 I CB -0.484 37.509 38.000 -0.013 0.000 1.044 151 I HN 0.124 nan 8.210 nan 0.000 0.408 152 K N -0.150 120.183 120.400 -0.111 0.000 2.057 152 K HA -0.096 4.152 4.320 -0.121 0.000 0.206 152 K C 2.049 178.535 176.600 -0.189 0.000 1.050 152 K CA 1.800 58.010 56.287 -0.129 0.000 0.935 152 K CB -0.140 32.312 32.500 -0.079 0.000 0.715 152 K HN 0.293 nan 8.250 nan 0.000 0.439 153 T N -0.642 113.759 114.554 -0.255 0.000 2.978 153 T HA -0.017 4.261 4.350 -0.121 0.000 0.262 153 T C 1.018 175.269 174.700 -0.749 0.000 1.063 153 T CA 1.167 62.996 62.100 -0.452 0.000 1.140 153 T CB -0.039 68.560 68.868 -0.449 0.000 0.886 153 T HN 0.336 nan 8.240 nan 0.000 0.470 154 H N -0.186 118.660 119.070 -0.373 0.000 2.348 154 H HA 0.558 5.041 4.556 -0.122 0.000 0.233 154 H C 2.420 177.472 175.328 -0.461 0.000 0.889 154 H CA 0.270 56.048 56.048 -0.449 0.000 1.034 154 H CB -0.414 28.987 29.762 -0.601 0.000 1.393 154 H HN 0.219 nan 8.280 nan 0.000 0.422 155 A N 1.472 123.914 122.820 -0.631 0.000 1.881 155 A HA -0.299 3.949 4.320 -0.121 0.000 0.219 155 A C 2.070 179.722 177.584 0.114 0.000 1.215 155 A CA 2.239 54.173 52.037 -0.171 0.000 0.648 155 A CB -1.242 17.774 19.000 0.027 0.000 0.832 155 A HN 0.421 nan 8.150 nan 0.000 0.455 156 F N 1.233 121.133 119.950 -0.083 0.000 2.025 156 F HA -0.319 4.136 4.527 -0.121 0.000 0.297 156 F C 2.779 178.504 175.800 -0.125 0.000 1.132 156 F CA 2.627 60.487 58.000 -0.233 0.000 1.191 156 F CB -0.259 38.445 39.000 -0.493 0.000 0.963 156 F HN 0.366 nan 8.300 nan 0.000 0.481 157 R N 0.010 120.478 120.500 -0.053 0.000 2.117 157 R HA -0.197 4.071 4.340 -0.121 0.000 0.243 157 R C 1.774 178.034 176.300 -0.066 0.000 1.143 157 R CA 1.810 57.850 56.100 -0.099 0.000 0.968 157 R CB -1.147 29.148 30.300 -0.008 0.000 0.863 157 R HN 0.315 nan 8.270 nan 0.000 0.444 158 L N 1.205 122.442 121.223 0.023 0.000 2.376 158 L HA 0.166 4.434 4.340 -0.121 0.000 0.219 158 L C 0.844 177.808 176.870 0.156 0.000 1.133 158 L CA 0.803 55.731 54.840 0.146 0.000 0.816 158 L CB -0.506 41.720 42.059 0.279 0.000 0.933 158 L HN 0.171 nan 8.230 nan 0.000 0.449 159 L N 0.102 121.361 121.223 0.059 0.000 2.326 159 L HA 0.152 4.419 4.340 -0.121 0.000 0.278 159 L C 0.669 177.521 176.870 -0.030 0.000 1.092 159 L CA -0.171 54.706 54.840 0.062 0.000 0.810 159 L CB 0.661 42.780 42.059 0.100 0.000 1.153 159 L HN -0.002 nan 8.230 nan 0.000 0.439 160 K N 3.561 123.949 120.400 -0.020 0.000 2.185 160 K HA 0.282 4.530 4.320 -0.121 0.000 0.271 160 K C -2.293 174.275 176.600 -0.054 0.000 1.013 160 K CA -1.695 54.556 56.287 -0.060 0.000 0.943 160 K CB 0.524 32.981 32.500 -0.071 0.000 0.998 160 K HN 0.243 nan 8.250 nan 0.000 0.468 161 P HA -0.131 nan 4.420 nan 0.000 0.263 161 P C 0.570 177.840 177.300 -0.049 0.000 1.175 161 P CA 1.081 64.132 63.100 -0.081 0.000 0.761 161 P CB 0.364 31.995 31.700 -0.115 0.000 0.794 162 G N 1.763 110.550 108.800 -0.022 0.000 2.205 162 G HA2 -0.203 3.685 3.960 -0.121 0.000 0.261 162 G HA3 -0.203 3.685 3.960 -0.121 0.000 0.261 162 G C 0.695 175.606 174.900 0.018 0.000 0.980 162 G CA -0.053 45.046 45.100 -0.002 0.000 0.632 162 G HN 0.904 nan 8.290 nan 0.000 0.533 163 G N -0.447 108.369 108.800 0.027 0.000 2.614 163 G HA2 0.485 4.372 3.960 -0.121 0.000 0.239 163 G HA3 0.485 4.372 3.960 -0.121 0.000 0.239 163 G C -0.148 174.792 174.900 0.066 0.000 1.240 163 G CA 0.364 45.492 45.100 0.046 0.000 0.842 163 G HN 1.180 nan 8.290 nan 0.000 0.584 164 I N 0.384 120.990 120.570 0.060 0.000 2.509 164 I HA 0.611 4.709 4.170 -0.121 0.000 0.293 164 I C -0.966 175.192 176.117 0.068 0.000 1.020 164 I CA -1.140 60.188 61.300 0.047 0.000 1.088 164 I CB 1.919 39.933 38.000 0.023 0.000 1.267 164 I HN 0.407 nan 8.210 nan 0.000 0.430 165 L N 7.421 128.675 121.223 0.051 0.000 2.333 165 L HA 0.725 4.992 4.340 -0.121 0.000 0.280 165 L C -0.738 176.210 176.870 0.131 0.000 1.004 165 L CA 0.323 55.228 54.840 0.108 0.000 0.820 165 L CB 1.785 43.917 42.059 0.123 0.000 1.247 165 L HN 0.701 nan 8.230 nan 0.000 0.416 166 T N 3.663 118.318 114.554 0.169 0.000 2.906 166 T HA 0.825 5.103 4.350 -0.121 0.000 0.295 166 T C -1.388 173.485 174.700 0.288 0.000 1.075 166 T CA -0.014 62.181 62.100 0.158 0.000 1.005 166 T CB 0.983 69.872 68.868 0.034 0.000 1.136 166 T HN 0.770 nan 8.240 nan 0.000 0.498 167 Y N -0.371 120.013 120.300 0.141 0.000 2.852 167 Y HA 0.651 5.128 4.550 -0.123 0.000 0.350 167 Y C -1.288 174.717 175.900 0.175 0.000 1.272 167 Y CA -1.402 56.783 58.100 0.140 0.000 1.086 167 Y CB 0.193 38.780 38.460 0.211 0.000 1.408 167 Y HN 1.020 nan 8.280 nan 0.000 0.447 168 C N 0.688 120.073 119.300 0.143 0.000 3.312 168 C HA 0.757 5.144 4.460 -0.121 0.000 0.332 168 C C -1.821 172.877 174.990 -0.487 0.000 1.340 168 C CA -0.687 58.133 59.018 -0.331 0.000 1.265 168 C CB 1.731 29.395 27.740 -0.126 0.000 1.563 168 C HN 1.098 nan 8.230 nan 0.000 0.471 169 N N 1.168 119.116 118.700 -1.253 0.000 2.751 169 N HA 0.295 4.962 4.740 -0.121 0.000 0.234 169 N C 0.132 175.082 175.510 -0.933 0.000 1.403 169 N CA -0.404 52.115 53.050 -0.885 0.000 0.747 169 N CB 0.804 38.819 38.487 -0.787 0.000 1.326 169 N HN 0.692 nan 8.380 nan 0.000 0.532 170 L N 0.918 121.881 121.223 -0.433 0.000 2.083 170 L HA 0.000 4.268 4.340 -0.121 0.000 0.209 170 L C 2.121 179.149 176.870 0.262 0.000 1.083 170 L CA 1.665 56.509 54.840 0.006 0.000 0.752 170 L CB -1.078 41.044 42.059 0.105 0.000 0.899 170 L HN 0.416 nan 8.230 nan 0.000 0.433 171 T N -1.755 112.804 114.554 0.008 0.000 2.788 171 T HA -0.185 4.093 4.350 -0.121 0.000 0.268 171 T C 2.159 176.936 174.700 0.129 0.000 1.044 171 T CA 1.641 63.777 62.100 0.061 0.000 1.139 171 T CB -0.181 68.519 68.868 -0.281 0.000 0.867 171 T HN 0.358 nan 8.240 nan 0.000 0.454 172 S N -0.439 115.244 115.700 -0.028 0.000 2.377 172 S HA -0.073 4.324 4.470 -0.121 0.000 0.223 172 S C 1.736 176.665 174.600 0.549 0.000 1.030 172 S CA 0.707 59.011 58.200 0.173 0.000 0.970 172 S CB -0.400 62.853 63.200 0.088 0.000 0.830 172 S HN 0.600 nan 8.310 nan 0.000 0.473 173 W N 1.785 123.260 121.300 0.291 0.000 2.418 173 W HA 0.296 4.883 4.660 -0.122 0.000 0.292 173 W C 2.667 179.318 176.519 0.219 0.000 1.213 173 W CA 0.214 57.723 57.345 0.274 0.000 1.283 173 W CB -1.664 27.982 29.460 0.311 0.000 1.119 173 W HN 0.473 nan 8.180 nan 0.000 0.542 174 G N 0.166 109.299 108.800 0.555 0.000 2.450 174 G HA2 -0.294 3.593 3.960 -0.121 0.000 0.220 174 G HA3 -0.294 3.593 3.960 -0.121 0.000 0.220 174 G C 1.479 176.478 174.900 0.165 0.000 1.130 174 G CA 1.222 46.456 45.100 0.224 0.000 0.760 174 G HN 0.400 nan 8.290 nan 0.000 0.557 175 E N -0.107 120.276 120.200 0.306 0.000 2.112 175 E HA 0.038 4.316 4.350 -0.121 0.000 0.190 175 E C 2.454 179.199 176.600 0.241 0.000 0.979 175 E CA 0.129 56.700 56.400 0.285 0.000 0.814 175 E CB -0.129 29.815 29.700 0.407 0.000 0.762 175 E HN 0.448 nan 8.360 nan 0.000 0.460 176 L N 0.349 121.753 121.223 0.302 0.000 2.156 176 L HA -0.082 4.186 4.340 -0.121 0.000 0.208 176 L C 2.330 179.312 176.870 0.186 0.000 1.095 176 L CA 0.464 55.466 54.840 0.270 0.000 0.770 176 L CB -0.183 42.103 42.059 0.378 0.000 0.914 176 L HN 0.242 nan 8.230 nan 0.000 0.439 177 M N -0.651 118.984 119.600 0.060 0.000 2.618 177 M HA -0.053 4.355 4.480 -0.121 0.000 0.240 177 M C 1.865 178.148 176.300 -0.028 0.000 1.123 177 M CA 1.038 56.256 55.300 -0.137 0.000 1.060 177 M CB -0.533 31.790 32.600 -0.461 0.000 1.535 177 M HN 0.084 nan 8.290 nan 0.000 0.507 178 K N -0.193 120.222 120.400 0.025 0.000 2.044 178 K HA -0.024 4.224 4.320 -0.121 0.000 0.204 178 K C 2.263 178.882 176.600 0.031 0.000 1.045 178 K CA 1.492 57.803 56.287 0.040 0.000 0.951 178 K CB 0.211 32.742 32.500 0.052 0.000 0.738 178 K HN 0.174 nan 8.250 nan 0.000 0.443 179 S N -0.879 114.828 115.700 0.012 0.000 2.807 179 S HA 0.125 4.523 4.470 -0.121 0.000 0.247 179 S C 1.664 176.211 174.600 -0.088 0.000 1.078 179 S CA -0.164 58.023 58.200 -0.022 0.000 0.867 179 S CB -0.112 63.076 63.200 -0.020 0.000 0.797 179 S HN 0.059 nan 8.310 nan 0.000 0.515 180 K N -0.007 120.301 120.400 -0.152 0.000 2.020 180 K HA -0.026 4.222 4.320 -0.121 0.000 0.212 180 K C -0.256 175.971 176.600 -0.621 0.000 1.050 180 K CA 1.245 57.276 56.287 -0.426 0.000 0.929 180 K CB -0.186 31.993 32.500 -0.535 0.000 0.714 180 K HN 0.495 nan 8.250 nan 0.000 0.443 181 Y N -1.233 119.032 120.300 -0.059 0.000 2.524 181 Y HA 0.124 4.600 4.550 -0.123 0.000 0.344 181 Y C 1.119 176.965 175.900 -0.090 0.000 1.012 181 Y CA -0.719 57.331 58.100 -0.084 0.000 1.068 181 Y CB 1.995 40.374 38.460 -0.134 0.000 1.249 181 Y HN -0.016 nan 8.280 nan 0.000 0.468 182 T N -3.929 110.703 114.554 0.130 0.000 3.043 182 T HA 0.130 4.408 4.350 -0.121 0.000 0.272 182 T C -0.405 174.411 174.700 0.192 0.000 0.990 182 T CA -0.089 62.111 62.100 0.166 0.000 0.897 182 T CB 0.270 69.224 68.868 0.144 0.000 1.111 182 T HN 0.603 nan 8.240 nan 0.000 0.529 183 D N 0.787 121.240 120.400 0.089 0.000 2.505 183 D HA 0.272 4.840 4.640 -0.121 0.000 0.250 183 D C 0.683 176.928 176.300 -0.092 0.000 1.164 183 D CA -0.550 53.489 54.000 0.065 0.000 0.870 183 D CB 1.850 42.688 40.800 0.062 0.000 1.160 183 D HN 0.135 nan 8.370 nan 0.000 0.549 184 I N 3.307 123.791 120.570 -0.144 0.000 2.423 184 I HA -0.253 3.844 4.170 -0.121 0.000 0.254 184 I C 2.086 178.079 176.117 -0.207 0.000 1.151 184 I CA 1.694 62.832 61.300 -0.270 0.000 1.421 184 I CB 0.306 38.209 38.000 -0.160 0.000 1.079 184 I HN 0.486 nan 8.210 nan 0.000 0.431 185 T N -2.064 112.419 114.554 -0.118 0.000 3.043 185 T HA 0.155 4.433 4.350 -0.121 0.000 0.263 185 T C 1.809 176.456 174.700 -0.089 0.000 1.094 185 T CA 0.575 62.615 62.100 -0.099 0.000 1.127 185 T CB -0.191 68.633 68.868 -0.072 0.000 0.905 185 T HN 0.320 nan 8.240 nan 0.000 0.490 186 A N 1.886 124.630 122.820 -0.127 0.000 1.930 186 A HA 0.237 4.485 4.320 -0.121 0.000 0.215 186 A C 2.375 179.714 177.584 -0.408 0.000 1.176 186 A CA 1.246 53.200 52.037 -0.139 0.000 0.632 186 A CB -0.654 18.334 19.000 -0.020 0.000 0.819 186 A HN 0.460 nan 8.150 nan 0.000 0.445 187 M N -1.289 117.888 119.600 -0.705 0.000 2.099 187 M HA -0.099 4.309 4.480 -0.121 0.000 0.262 187 M C 2.018 177.942 176.300 -0.627 0.000 1.067 187 M CA 1.843 56.399 55.300 -1.241 0.000 1.124 187 M CB -0.715 31.320 32.600 -0.941 0.000 1.353 187 M HN 0.418 nan 8.290 nan 0.000 0.410 188 F N 1.390 121.022 119.950 -0.528 0.000 2.126 188 F HA -0.253 4.202 4.527 -0.120 0.000 0.299 188 F C 2.282 177.952 175.800 -0.216 0.000 1.096 188 F CA 2.374 60.147 58.000 -0.377 0.000 1.255 188 F CB -0.277 38.511 39.000 -0.353 0.000 0.997 188 F HN 0.291 nan 8.300 nan 0.000 0.479 189 E N 0.129 120.319 120.200 -0.015 0.000 2.106 189 E HA -0.175 4.103 4.350 -0.121 0.000 0.192 189 E C 2.154 178.697 176.600 -0.095 0.000 0.984 189 E CA 1.481 57.871 56.400 -0.016 0.000 0.806 189 E CB -0.227 29.480 29.700 0.012 0.000 0.750 189 E HN 0.457 nan 8.360 nan 0.000 0.458 190 E N -0.969 119.147 120.200 -0.141 0.000 2.076 190 E HA -0.100 4.178 4.350 -0.121 0.000 0.190 190 E C 1.968 178.522 176.600 -0.077 0.000 0.979 190 E CA 1.694 58.050 56.400 -0.073 0.000 0.807 190 E CB 0.103 29.808 29.700 0.008 0.000 0.761 190 E HN 0.455 nan 8.360 nan 0.000 0.454 191 T N -1.940 112.531 114.554 -0.139 0.000 3.040 191 T HA 0.051 4.329 4.350 -0.121 0.000 0.252 191 T C 1.677 176.340 174.700 -0.062 0.000 1.064 191 T CA 0.074 62.146 62.100 -0.046 0.000 1.110 191 T CB 0.353 69.243 68.868 0.037 0.000 0.921 191 T HN -0.087 nan 8.240 nan 0.000 0.480 192 Q N 1.046 120.687 119.800 -0.265 0.000 2.388 192 Q HA 0.196 4.464 4.340 -0.121 0.000 0.204 192 Q C 2.762 178.531 176.000 -0.384 0.000 0.946 192 Q CA 1.317 56.912 55.803 -0.347 0.000 0.880 192 Q CB -0.804 27.333 28.738 -1.002 0.000 0.997 192 Q HN 0.502 nan 8.270 nan 0.000 0.552 193 V N 0.924 120.628 119.914 -0.349 0.000 2.469 193 V HA -0.115 3.933 4.120 -0.121 0.000 0.251 193 V C -0.849 175.160 176.094 -0.142 0.000 1.064 193 V CA 1.443 63.666 62.300 -0.127 0.000 1.066 193 V CB -1.762 30.071 31.823 0.016 0.000 0.667 193 V HN 0.095 nan 8.190 nan 0.000 0.461 194 P HA -0.128 nan 4.420 nan 0.000 0.216 194 P C 1.936 179.081 177.300 -0.258 0.000 1.153 194 P CA 2.652 65.642 63.100 -0.183 0.000 0.858 194 P CB -0.346 31.251 31.700 -0.172 0.000 0.789 195 A N -1.187 121.355 122.820 -0.463 0.000 1.929 195 A HA -0.114 4.134 4.320 -0.121 0.000 0.216 195 A C 2.023 179.422 177.584 -0.308 0.000 1.176 195 A CA 1.197 52.877 52.037 -0.594 0.000 0.628 195 A CB -1.473 16.587 19.000 -1.566 0.000 0.816 195 A HN 0.048 nan 8.150 nan 0.000 0.444 196 L N -0.832 120.286 121.223 -0.175 0.000 2.046 196 L HA -0.096 4.171 4.340 -0.121 0.000 0.208 196 L C 2.316 179.239 176.870 0.088 0.000 1.077 196 L CA 1.234 56.120 54.840 0.077 0.000 0.747 196 L CB -1.149 41.001 42.059 0.150 0.000 0.896 196 L HN 0.256 nan 8.230 nan 0.000 0.432 197 L N -0.566 120.653 121.223 -0.007 0.000 2.046 197 L HA -0.182 4.086 4.340 -0.121 0.000 0.208 197 L C 2.501 179.294 176.870 -0.128 0.000 1.077 197 L CA 1.458 56.279 54.840 -0.031 0.000 0.747 197 L CB -0.819 41.213 42.059 -0.045 0.000 0.896 197 L HN 0.335 nan 8.230 nan 0.000 0.432 198 E N -1.013 119.095 120.200 -0.153 0.000 2.160 198 E HA -0.219 4.059 4.350 -0.121 0.000 0.195 198 E C 2.175 178.623 176.600 -0.254 0.000 0.991 198 E CA 1.028 57.318 56.400 -0.183 0.000 0.810 198 E CB -0.133 29.464 29.700 -0.172 0.000 0.742 198 E HN 0.518 nan 8.360 nan 0.000 0.466 199 A N -0.324 122.335 122.820 -0.267 0.000 2.067 199 A HA 0.028 4.276 4.320 -0.121 0.000 0.219 199 A C 1.896 178.892 177.584 -0.979 0.000 1.158 199 A CA 1.537 53.324 52.037 -0.416 0.000 0.661 199 A CB -0.149 18.731 19.000 -0.200 0.000 0.801 199 A HN 0.415 nan 8.150 nan 0.000 0.452 200 G N -3.103 105.136 108.800 -0.935 0.000 2.367 200 G HA2 -0.092 3.796 3.960 -0.121 0.000 0.181 200 G HA3 -0.092 3.796 3.960 -0.121 0.000 0.181 200 G C 0.073 174.476 174.900 -0.828 0.000 1.000 200 G CA -0.236 44.056 45.100 -1.348 0.000 0.693 200 G HN 0.283 nan 8.290 nan 0.000 0.480 201 F N 1.654 121.446 119.950 -0.263 0.000 2.410 201 F HA 0.614 5.068 4.527 -0.121 0.000 0.334 201 F C 1.024 176.833 175.800 0.016 0.000 1.134 201 F CA -0.261 57.792 58.000 0.088 0.000 1.227 201 F CB 0.776 39.863 39.000 0.145 0.000 1.194 201 F HN 0.012 nan 8.300 nan 0.000 0.571 202 Q N 0.623 120.575 119.800 0.254 0.000 2.222 202 Q HA 0.319 4.586 4.340 -0.121 0.000 0.252 202 Q C 0.927 177.001 176.000 0.123 0.000 0.926 202 Q CA -0.849 55.024 55.803 0.117 0.000 0.899 202 Q CB 1.282 30.054 28.738 0.058 0.000 1.250 202 Q HN 0.383 nan 8.270 nan 0.000 0.441 203 R N 1.768 122.314 120.500 0.075 0.000 2.174 203 R HA -0.262 4.006 4.340 -0.121 0.000 0.253 203 R C 0.870 177.212 176.300 0.070 0.000 1.165 203 R CA 2.275 58.416 56.100 0.069 0.000 0.984 203 R CB -0.127 30.198 30.300 0.042 0.000 0.873 203 R HN 0.856 nan 8.270 nan 0.000 0.456 204 E N -0.613 119.627 120.200 0.067 0.000 2.204 204 E HA -0.116 4.161 4.350 -0.121 0.000 0.195 204 E C 1.250 177.897 176.600 0.078 0.000 0.990 204 E CA 1.226 57.664 56.400 0.063 0.000 0.821 204 E CB -0.236 29.500 29.700 0.060 0.000 0.750 204 E HN 0.370 nan 8.360 nan 0.000 0.477 205 N N 0.784 119.552 118.700 0.112 0.000 2.457 205 N HA 0.015 4.683 4.740 -0.121 0.000 0.180 205 N C 0.431 175.964 175.510 0.039 0.000 1.050 205 N CA 0.377 53.495 53.050 0.113 0.000 0.906 205 N CB 0.078 38.702 38.487 0.228 0.000 0.968 205 N HN 0.293 nan 8.380 nan 0.000 0.445 206 I N 0.154 120.755 120.570 0.052 0.000 2.336 206 I HA 0.323 4.420 4.170 -0.121 0.000 0.292 206 I C -0.648 175.479 176.117 0.016 0.000 0.991 206 I CA -0.768 60.557 61.300 0.042 0.000 1.227 206 I CB 0.866 38.948 38.000 0.137 0.000 1.366 206 I HN -0.166 nan 8.210 nan 0.000 0.466 207 C N 4.097 123.372 119.300 -0.041 0.000 3.044 207 C HA 0.946 5.333 4.460 -0.121 0.000 0.315 207 C C -0.050 174.815 174.990 -0.208 0.000 1.320 207 C CA -0.113 58.851 59.018 -0.091 0.000 1.582 207 C CB 2.099 29.803 27.740 -0.060 0.000 2.039 207 C HN 0.936 nan 8.230 nan 0.000 0.466 208 T N -1.155 113.257 114.554 -0.237 0.000 2.916 208 T HA 0.636 4.913 4.350 -0.121 0.000 0.305 208 T C -1.542 173.043 174.700 -0.191 0.000 1.119 208 T CA -0.411 61.488 62.100 -0.335 0.000 1.008 208 T CB 1.854 70.386 68.868 -0.559 0.000 1.129 208 T HN 0.775 nan 8.240 nan 0.000 0.480 209 E N 2.142 122.252 120.200 -0.149 0.000 2.220 209 E HA 0.547 4.825 4.350 -0.121 0.000 0.256 209 E C -1.097 175.487 176.600 -0.027 0.000 0.881 209 E CA -0.792 55.569 56.400 -0.066 0.000 0.766 209 E CB 1.624 31.305 29.700 -0.033 0.000 1.187 209 E HN 0.625 nan 8.360 nan 0.000 0.419 210 V N 5.785 125.688 119.914 -0.018 0.000 2.509 210 V HA 0.403 4.451 4.120 -0.121 0.000 0.284 210 V C 0.374 176.499 176.094 0.050 0.000 1.047 210 V CA -0.269 62.045 62.300 0.023 0.000 0.952 210 V CB 1.072 32.909 31.823 0.025 0.000 0.988 210 V HN 0.715 nan 8.190 nan 0.000 0.469 211 M N 3.471 123.119 119.600 0.080 0.000 2.518 211 M HA 0.916 5.323 4.480 -0.121 0.000 0.300 211 M C -0.684 175.666 176.300 0.084 0.000 1.175 211 M CA -0.763 54.586 55.300 0.081 0.000 0.890 211 M CB 2.297 34.962 32.600 0.109 0.000 1.710 211 M HN 0.540 nan 8.290 nan 0.000 0.453 212 A N 3.641 126.499 122.820 0.065 0.000 2.320 212 A HA 0.764 5.012 4.320 -0.121 0.000 0.287 212 A C -1.011 176.617 177.584 0.074 0.000 1.181 212 A CA -0.532 51.535 52.037 0.050 0.000 0.831 212 A CB 0.396 19.407 19.000 0.020 0.000 1.102 212 A HN 0.928 nan 8.150 nan 0.000 0.513 213 L N 3.666 124.946 121.223 0.095 0.000 2.516 213 L HA 0.370 4.638 4.340 -0.121 0.000 0.267 213 L C -1.318 175.622 176.870 0.116 0.000 0.957 213 L CA -0.651 54.281 54.840 0.153 0.000 0.860 213 L CB 2.256 44.459 42.059 0.240 0.000 1.265 213 L HN 0.437 nan 8.230 nan 0.000 0.403 214 V N 5.624 125.557 119.914 0.033 0.000 2.318 214 V HA 0.335 4.383 4.120 -0.121 0.000 0.271 214 V C -1.782 174.137 176.094 -0.290 0.000 1.030 214 V CA -1.341 60.899 62.300 -0.100 0.000 0.844 214 V CB 0.997 32.762 31.823 -0.097 0.000 1.015 214 V HN 0.582 nan 8.190 nan 0.000 0.460 215 P HA 0.267 nan 4.420 nan 0.000 0.269 215 P C -2.610 174.222 177.300 -0.780 0.000 1.215 215 P CA -1.158 61.145 63.100 -1.329 0.000 0.780 215 P CB -0.053 30.918 31.700 -1.215 0.000 0.898 216 P HA 0.048 nan 4.420 nan 0.000 0.271 216 P C 0.779 177.909 177.300 -0.283 0.000 1.244 216 P CA -0.094 62.769 63.100 -0.395 0.000 0.793 216 P CB 0.134 31.660 31.700 -0.291 0.000 0.984 217 A N 1.494 124.213 122.820 -0.169 0.000 1.972 217 A HA -0.160 4.088 4.320 -0.121 0.000 0.219 217 A C 1.227 178.755 177.584 -0.094 0.000 1.169 217 A CA 1.931 53.897 52.037 -0.119 0.000 0.635 217 A CB -1.156 17.797 19.000 -0.079 0.000 0.810 217 A HN 0.673 nan 8.150 nan 0.000 0.446 218 D N -1.337 119.015 120.400 -0.080 0.000 2.460 218 D HA 0.092 4.659 4.640 -0.121 0.000 0.229 218 D C 0.073 176.364 176.300 -0.015 0.000 1.170 218 D CA -0.486 53.494 54.000 -0.033 0.000 0.827 218 D CB -1.348 39.449 40.800 -0.004 0.000 0.973 218 D HN 0.170 nan 8.370 nan 0.000 0.496 219 C N 1.812 121.064 119.300 -0.081 0.000 2.555 219 C HA 0.240 4.627 4.460 -0.121 0.000 0.385 219 C C 1.781 176.778 174.990 0.012 0.000 1.296 219 C CA -0.604 58.383 59.018 -0.052 0.000 1.757 219 C CB -0.399 27.184 27.740 -0.262 0.000 2.445 219 C HN 0.290 nan 8.230 nan 0.000 0.571 220 R N 3.532 124.123 120.500 0.153 0.000 2.236 220 R HA -0.048 4.219 4.340 -0.121 0.000 0.208 220 R C 0.833 177.295 176.300 0.271 0.000 1.036 220 R CA 1.372 57.589 56.100 0.194 0.000 1.001 220 R CB -0.256 30.177 30.300 0.222 0.000 0.896 220 R HN 1.025 nan 8.270 nan 0.000 0.464 221 Y N -3.559 116.866 120.300 0.210 0.000 2.430 221 Y HA 0.363 4.838 4.550 -0.125 0.000 0.254 221 Y C -0.084 176.018 175.900 0.336 0.000 1.088 221 Y CA -1.253 56.997 58.100 0.250 0.000 1.267 221 Y CB 0.159 38.766 38.460 0.244 0.000 1.204 221 Y HN -0.162 nan 8.280 nan 0.000 0.515 222 Y N 0.699 120.716 120.300 -0.472 0.000 2.373 222 Y HA 0.691 5.167 4.550 -0.123 0.000 0.336 222 Y C 0.221 176.018 175.900 -0.171 0.000 0.979 222 Y CA -0.719 57.244 58.100 -0.228 0.000 1.080 222 Y CB 2.363 40.677 38.460 -0.244 0.000 1.190 222 Y HN 0.047 nan 8.280 nan 0.000 0.446 223 A N 4.689 127.384 122.820 -0.208 0.000 2.498 223 A HA 0.191 4.439 4.320 -0.121 0.000 0.238 223 A C -0.666 176.849 177.584 -0.114 0.000 1.225 223 A CA -0.168 51.787 52.037 -0.138 0.000 0.978 223 A CB 0.085 19.034 19.000 -0.085 0.000 1.142 223 A HN 0.562 nan 8.150 nan 0.000 0.552 224 F N 2.455 122.163 119.950 -0.404 0.000 2.456 224 F HA 0.379 4.834 4.527 -0.121 0.000 0.358 224 F C -1.571 174.236 175.800 0.012 0.000 1.095 224 F CA -1.896 55.963 58.000 -0.235 0.000 1.216 224 F CB 1.338 40.130 39.000 -0.347 0.000 1.125 224 F HN 0.005 nan 8.300 nan 0.000 0.549 225 P HA -0.024 nan 4.420 nan 0.000 0.259 225 P C -1.138 176.089 177.300 -0.121 0.000 1.480 225 P CA 0.647 63.599 63.100 -0.247 0.000 0.842 225 P CB 0.086 31.588 31.700 -0.329 0.000 1.513 226 Q N -0.468 119.402 119.800 0.115 0.000 2.391 226 Q HA 0.516 4.783 4.340 -0.121 0.000 0.279 226 Q C -0.759 175.501 176.000 0.433 0.000 1.028 226 Q CA -0.808 55.157 55.803 0.270 0.000 0.836 226 Q CB 2.153 31.075 28.738 0.307 0.000 1.414 226 Q HN -0.053 nan 8.270 nan 0.000 0.397 227 M N 1.846 121.556 119.600 0.184 0.000 2.664 227 M HA 0.591 4.999 4.480 -0.121 0.000 0.314 227 M C -0.906 175.425 176.300 0.051 0.000 1.200 227 M CA -0.711 54.569 55.300 -0.034 0.000 0.916 227 M CB 1.650 33.981 32.600 -0.449 0.000 1.717 227 M HN 0.694 nan 8.290 nan 0.000 0.470 228 I N 0.592 121.200 120.570 0.062 0.000 2.466 228 I HA 0.377 4.475 4.170 -0.121 0.000 0.289 228 I C -0.827 175.402 176.117 0.186 0.000 1.026 228 I CA 0.039 61.364 61.300 0.041 0.000 1.078 228 I CB 1.763 39.670 38.000 -0.154 0.000 1.249 228 I HN 0.595 nan 8.210 nan 0.000 0.429 229 T N 8.829 123.440 114.554 0.095 0.000 2.770 229 T HA 0.428 4.706 4.350 -0.121 0.000 0.297 229 T C -2.567 172.059 174.700 -0.124 0.000 0.997 229 T CA -1.147 60.996 62.100 0.072 0.000 0.949 229 T CB 0.965 69.865 68.868 0.054 0.000 0.941 229 T HN 0.328 nan 8.240 nan 0.000 0.457 230 P HA 0.316 nan 4.420 nan 0.000 0.271 230 P C -0.869 176.378 177.300 -0.087 0.000 1.216 230 P CA -0.374 62.599 63.100 -0.211 0.000 0.776 230 P CB 0.542 32.206 31.700 -0.059 0.000 0.881 231 L N 2.797 123.967 121.223 -0.089 0.000 2.454 231 L HA 0.364 4.632 4.340 -0.121 0.000 0.258 231 L C -0.825 176.014 176.870 -0.050 0.000 1.025 231 L CA -0.704 54.105 54.840 -0.051 0.000 0.901 231 L CB 1.540 43.562 42.059 -0.062 0.000 1.210 231 L HN 0.025 nan 8.230 nan 0.000 0.457 232 V N 0.829 120.701 119.914 -0.070 0.000 2.334 232 V HA 0.432 4.479 4.120 -0.121 0.000 0.281 232 V C 0.460 176.420 176.094 -0.225 0.000 1.016 232 V CA -0.444 61.723 62.300 -0.222 0.000 0.832 232 V CB 1.634 33.189 31.823 -0.446 0.000 0.999 232 V HN 0.731 nan 8.190 nan 0.000 0.439 233 T N 2.433 116.929 114.554 -0.098 0.000 2.867 233 T HA 0.591 4.869 4.350 -0.121 0.000 0.282 233 T C -0.299 174.519 174.700 0.197 0.000 1.000 233 T CA -0.765 61.354 62.100 0.032 0.000 1.042 233 T CB 1.518 70.414 68.868 0.047 0.000 0.973 233 T HN 0.492 nan 8.240 nan 0.000 0.465 234 K N 2.407 122.962 120.400 0.259 0.000 2.298 234 K HA 0.247 4.494 4.320 -0.121 0.000 0.280 234 K C -0.053 176.672 176.600 0.208 0.000 1.032 234 K CA -0.172 56.310 56.287 0.324 0.000 0.958 234 K CB 0.225 32.809 32.500 0.140 0.000 0.978 234 K HN 0.868 nan 8.250 nan 0.000 0.472 235 H N 0.000 119.153 119.070 0.138 0.000 2.539 235 H HA 0.000 4.484 4.556 -0.121 0.000 0.296 235 H CA 0.000 56.100 56.048 0.087 0.000 1.023 235 H CB 0.000 29.832 29.762 0.116 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496