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 1ty4_1_B DATA FIRST_RESID 71 DATA SEQUENCE NDWEEPRLDI EGFVVDYFTH RIRQNGXEWF GAPGLPCGVQ PEHEXXRVXG DATA SEQUENCE TIFEKKHAEN FETFCEQLLA VPRISFSPYQ DVVRTVGNAQ TDQCPXSYGR DATA SEQUENCE LIGLISFGGF VAAKXXESVE LQGQVRNLFV YTSLFIKTRI RNNWKEHNRS DATA SEQUENCE WDDFXTLGKQ XKEDYE 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.215 175.510 -0.492 0.000 1.280 71 N CA 0.000 52.648 53.050 -0.670 0.000 0.885 71 N CB 0.000 37.647 38.487 -1.399 0.000 1.341 72 D N 0.201 120.545 120.400 -0.093 0.000 2.265 72 D HA -0.172 4.469 4.640 0.000 0.000 0.208 72 D C 1.436 177.923 176.300 0.312 0.000 0.977 72 D CA 0.756 54.840 54.000 0.140 0.000 0.871 72 D CB -0.223 40.761 40.800 0.307 0.000 0.925 72 D HN 0.737 nan 8.370 nan 0.000 0.485 73 W N 0.959 122.489 121.300 0.383 0.000 3.077 73 W HA 0.289 4.949 4.660 0.000 0.000 0.245 73 W C 0.952 177.580 176.519 0.182 0.000 1.316 73 W CA -0.199 57.377 57.345 0.384 0.000 1.537 73 W CB -0.397 29.135 29.460 0.119 0.000 1.131 73 W HN -0.082 nan 8.180 nan 0.000 0.695 74 E N 0.689 120.767 120.200 -0.203 0.000 2.481 74 E HA 0.020 4.371 4.350 0.000 0.000 0.198 74 E C 0.007 176.587 176.600 -0.034 0.000 1.027 74 E CA -0.032 56.278 56.400 -0.150 0.000 0.900 74 E CB 0.093 29.600 29.700 -0.322 0.000 0.993 74 E HN 0.393 nan 8.360 nan 0.000 0.482 75 E N 2.788 122.996 120.200 0.013 0.000 2.324 75 E HA -0.005 4.345 4.350 0.000 0.000 0.271 75 E C -1.602 175.023 176.600 0.040 0.000 1.028 75 E CA -1.564 54.849 56.400 0.021 0.000 0.890 75 E CB 0.806 30.526 29.700 0.034 0.000 1.004 75 E HN 0.026 nan 8.360 nan 0.000 0.431 76 P HA -0.249 nan 4.420 nan 0.000 0.218 76 P C 1.211 178.526 177.300 0.025 0.000 1.146 76 P CA 1.259 64.376 63.100 0.028 0.000 0.813 76 P CB 0.212 31.919 31.700 0.013 0.000 0.778 77 R N 0.262 120.764 120.500 0.004 0.000 2.096 77 R HA -0.018 4.322 4.340 0.000 0.000 0.235 77 R C 1.890 178.163 176.300 -0.046 0.000 1.127 77 R CA 0.967 57.048 56.100 -0.032 0.000 0.968 77 R CB -0.509 29.757 30.300 -0.056 0.000 0.861 77 R HN 0.206 nan 8.270 nan 0.000 0.440 78 L N 1.458 122.685 121.223 0.006 0.000 2.728 78 L HA 0.140 4.480 4.340 0.000 0.000 0.235 78 L C 0.097 177.110 176.870 0.238 0.000 1.197 78 L CA -0.449 54.426 54.840 0.057 0.000 0.992 78 L CB 0.016 42.057 42.059 -0.030 0.000 1.263 78 L HN 0.163 nan 8.230 nan 0.000 0.484 79 D N 1.167 121.677 120.400 0.184 0.000 2.487 79 D HA -0.078 4.562 4.640 0.000 0.000 0.243 79 D C 1.437 177.908 176.300 0.285 0.000 1.154 79 D CA -0.073 54.041 54.000 0.191 0.000 0.876 79 D CB 1.144 42.016 40.800 0.120 0.000 1.161 79 D HN 0.006 nan 8.370 nan 0.000 0.478 80 I N 4.001 124.700 120.570 0.216 0.000 2.185 80 I HA -0.286 3.884 4.170 0.000 0.000 0.246 80 I C 2.166 178.414 176.117 0.219 0.000 1.088 80 I CA 1.330 62.744 61.300 0.191 0.000 1.347 80 I CB -0.705 37.313 38.000 0.030 0.000 1.041 80 I HN 0.638 nan 8.210 nan 0.000 0.415 81 E N 0.151 120.447 120.200 0.160 0.000 2.130 81 E HA -0.226 4.124 4.350 0.000 0.000 0.196 81 E C 2.209 178.892 176.600 0.137 0.000 0.998 81 E CA 1.336 57.842 56.400 0.176 0.000 0.806 81 E CB -0.307 29.496 29.700 0.170 0.000 0.738 81 E HN 0.619 nan 8.360 nan 0.000 0.459 82 G N 0.373 109.237 108.800 0.107 0.000 2.421 82 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 82 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 82 G C 1.250 175.954 174.900 -0.326 0.000 1.171 82 G CA 0.600 45.653 45.100 -0.079 0.000 0.775 82 G HN 0.156 nan 8.290 nan 0.000 0.543 83 F N 0.558 120.382 119.950 -0.210 0.000 2.102 83 F HA -0.077 4.450 4.527 0.000 0.000 0.298 83 F C 2.911 178.655 175.800 -0.093 0.000 1.105 83 F CA 0.976 58.864 58.000 -0.188 0.000 1.239 83 F CB -0.714 38.275 39.000 -0.019 0.000 0.991 83 F HN -0.024 nan 8.300 nan 0.000 0.474 84 V N -0.664 119.319 119.914 0.115 0.000 2.295 84 V HA -0.254 3.866 4.120 0.000 0.000 0.246 84 V C 2.304 178.278 176.094 -0.200 0.000 1.049 84 V CA 1.530 63.763 62.300 -0.112 0.000 1.024 84 V CB -0.734 30.986 31.823 -0.171 0.000 0.648 84 V HN 0.160 nan 8.190 nan 0.000 0.447 85 V N 0.527 120.365 119.914 -0.126 0.000 2.295 85 V HA -0.336 3.784 4.120 0.000 0.000 0.246 85 V C 2.264 178.365 176.094 0.011 0.000 1.049 85 V CA 2.601 64.819 62.300 -0.137 0.000 1.024 85 V CB -0.715 30.961 31.823 -0.245 0.000 0.648 85 V HN 0.717 nan 8.190 nan 0.000 0.447 86 D N -1.378 118.965 120.400 -0.095 0.000 2.084 86 D HA -0.271 4.369 4.640 0.000 0.000 0.194 86 D C 2.096 178.470 176.300 0.124 0.000 0.990 86 D CA 1.653 55.609 54.000 -0.073 0.000 0.826 86 D CB -0.235 40.356 40.800 -0.348 0.000 0.971 86 D HN 0.482 nan 8.370 nan 0.000 0.453 87 Y N -0.412 119.958 120.300 0.118 0.000 2.145 87 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 87 Y C 1.855 178.012 175.900 0.428 0.000 1.145 87 Y CA 1.517 59.793 58.100 0.294 0.000 1.148 87 Y CB -0.380 38.284 38.460 0.339 0.000 0.981 87 Y HN 0.008 nan 8.280 nan 0.000 0.507 88 F N 0.038 120.115 119.950 0.212 0.000 2.126 88 F HA -0.231 4.297 4.527 0.000 0.000 0.299 88 F C 2.552 178.340 175.800 -0.020 0.000 1.096 88 F CA 1.857 59.893 58.000 0.060 0.000 1.255 88 F CB -1.439 37.586 39.000 0.041 0.000 0.997 88 F HN -0.006 nan 8.300 nan 0.000 0.479 89 T N -1.762 113.013 114.554 0.370 0.000 2.708 89 T HA -0.264 4.087 4.350 0.000 0.000 0.266 89 T C 1.797 176.587 174.700 0.150 0.000 1.037 89 T CA 1.894 64.207 62.100 0.354 0.000 1.146 89 T CB -0.572 68.479 68.868 0.305 0.000 0.865 89 T HN 0.335 nan 8.240 nan 0.000 0.435 90 H N 1.238 120.303 119.070 -0.008 0.000 2.319 90 H HA -0.029 4.527 4.556 0.000 0.000 0.299 90 H C 2.464 177.701 175.328 -0.152 0.000 1.092 90 H CA 1.891 57.886 56.048 -0.088 0.000 1.302 90 H CB -0.112 29.567 29.762 -0.138 0.000 1.373 90 H HN 0.032 nan 8.280 nan 0.000 0.497 91 R N 0.495 120.795 120.500 -0.332 0.000 2.081 91 R HA -0.031 4.309 4.340 0.000 0.000 0.235 91 R C 2.442 178.589 176.300 -0.256 0.000 1.131 91 R CA 1.737 57.623 56.100 -0.355 0.000 0.960 91 R CB -0.785 29.343 30.300 -0.286 0.000 0.856 91 R HN 0.531 nan 8.270 nan 0.000 0.436 92 I N 0.087 120.528 120.570 -0.216 0.000 2.179 92 I HA -0.298 3.872 4.170 0.000 0.000 0.242 92 I C 2.349 178.382 176.117 -0.139 0.000 1.088 92 I CA 1.541 62.720 61.300 -0.201 0.000 1.357 92 I CB -0.273 37.599 38.000 -0.214 0.000 1.051 92 I HN 0.181 nan 8.210 nan 0.000 0.409 93 R N 0.138 120.573 120.500 -0.109 0.000 2.105 93 R HA -0.219 4.121 4.340 0.000 0.000 0.239 93 R C 2.287 178.512 176.300 -0.125 0.000 1.135 93 R CA 1.217 57.267 56.100 -0.084 0.000 0.967 93 R CB -0.318 29.953 30.300 -0.047 0.000 0.861 93 R HN 0.257 nan 8.270 nan 0.000 0.442 94 Q N 0.476 120.147 119.800 -0.215 0.000 2.297 94 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 94 Q C 0.903 176.838 176.000 -0.108 0.000 0.981 94 Q CA 1.299 56.989 55.803 -0.189 0.000 0.876 94 Q CB -0.213 28.369 28.738 -0.261 0.000 0.921 94 Q HN 0.136 nan 8.270 nan 0.000 0.446 95 N N -0.117 118.515 118.700 -0.112 0.000 2.313 95 N HA 0.196 4.937 4.740 0.000 0.000 0.207 95 N C -0.395 175.073 175.510 -0.069 0.000 1.141 95 N CA 0.659 53.657 53.050 -0.088 0.000 0.830 95 N CB 0.107 38.521 38.487 -0.122 0.000 1.008 95 N HN 0.298 nan 8.380 nan 0.000 0.481 99 W N 6.468 127.740 121.300 -0.046 0.000 2.598 99 W HA 0.406 5.066 4.660 0.000 0.000 0.396 99 W C -0.675 175.818 176.519 -0.043 0.000 1.142 99 W CA -0.639 56.678 57.345 -0.046 0.000 1.568 99 W CB -0.537 28.894 29.460 -0.049 0.000 1.637 99 W HN 0.547 nan 8.180 nan 0.000 0.417 100 F N 4.573 124.575 119.950 0.086 0.000 2.560 100 F HA 0.595 5.122 4.527 0.000 0.000 0.338 100 F C 1.000 176.709 175.800 -0.153 0.000 1.201 100 F CA -0.230 57.724 58.000 -0.075 0.000 1.291 100 F CB 0.474 39.465 39.000 -0.015 0.000 1.627 100 F HN 0.619 nan 8.300 nan 0.000 0.588 101 G N -0.321 108.209 108.800 -0.451 0.000 4.446 101 G HA2 0.505 4.465 3.960 0.000 0.000 0.205 101 G HA3 0.505 4.465 3.960 0.000 0.000 0.205 101 G C 0.247 174.646 174.900 -0.836 0.000 0.820 101 G CA 0.562 45.421 45.100 -0.401 0.000 0.792 101 G HN 1.549 nan 8.290 nan 0.000 0.525 102 A N 2.300 124.298 122.820 -1.371 0.000 2.309 102 A HA 0.726 5.046 4.320 0.000 0.000 0.290 102 A C -1.144 175.976 177.584 -0.772 0.000 1.206 102 A CA -1.004 50.044 52.037 -1.649 0.000 0.850 102 A CB 0.200 18.178 19.000 -1.704 0.000 1.118 102 A HN 0.187 nan 8.150 nan 0.000 0.523 103 P HA 0.213 nan 4.420 nan 0.000 0.270 103 P C 0.485 177.615 177.300 -0.284 0.000 1.227 103 P CA 0.064 62.972 63.100 -0.320 0.000 0.788 103 P CB 0.496 32.076 31.700 -0.200 0.000 0.926 104 G N 0.138 108.831 108.800 -0.178 0.000 2.562 104 G HA2 0.450 4.411 3.960 0.000 0.000 0.275 104 G HA3 0.450 4.411 3.960 0.000 0.000 0.275 104 G C -0.536 174.297 174.900 -0.112 0.000 1.196 104 G CA -0.888 44.127 45.100 -0.141 0.000 0.908 104 G HN 0.458 nan 8.290 nan 0.000 0.524 105 L N 2.112 123.280 121.223 -0.091 0.000 2.288 105 L HA 0.243 4.583 4.340 0.000 0.000 0.283 105 L C -1.222 175.623 176.870 -0.042 0.000 1.072 105 L CA -1.399 53.401 54.840 -0.067 0.000 0.862 105 L CB 1.609 43.630 42.059 -0.062 0.000 1.245 105 L HN 0.449 nan 8.230 nan 0.000 0.432 106 P HA 0.032 nan 4.420 nan 0.000 0.286 106 P C 0.654 177.943 177.300 -0.017 0.000 1.577 106 P CA 0.376 63.462 63.100 -0.022 0.000 0.805 106 P CB 0.022 31.714 31.700 -0.014 0.000 1.706 107 C N -2.625 116.664 119.300 -0.018 0.000 4.960 107 C HA 0.551 5.011 4.460 0.000 0.000 0.423 107 C C 0.944 175.919 174.990 -0.024 0.000 1.614 107 C CA 0.491 59.497 59.018 -0.020 0.000 2.090 107 C CB 0.047 nan 27.740 nan 0.000 2.939 107 C HN 0.518 nan 8.230 nan 0.000 0.581 108 G N 0.401 109.191 108.800 -0.017 0.000 2.730 108 G HA2 0.298 4.258 3.960 0.000 0.000 0.686 108 G HA3 0.298 4.258 3.960 0.000 0.000 0.686 108 G C -0.509 174.397 174.900 0.010 0.000 1.343 108 G CA -0.135 44.956 45.100 -0.015 0.000 0.826 108 G HN 1.631 nan 8.290 nan 0.000 0.582 109 V N 2.565 122.491 119.914 0.019 0.000 2.599 109 V HA 0.288 4.409 4.120 0.000 0.000 0.300 109 V C 0.663 176.738 176.094 -0.032 0.000 1.034 109 V CA 0.176 62.520 62.300 0.073 0.000 1.115 109 V CB 1.204 33.046 31.823 0.032 0.000 0.934 109 V HN 0.726 nan 8.190 nan 0.000 0.485 110 Q N 6.920 126.612 119.800 -0.180 0.000 2.248 110 Q HA 0.370 4.710 4.340 0.000 0.000 0.263 110 Q C -1.612 174.207 176.000 -0.301 0.000 1.007 110 Q CA -2.213 53.363 55.803 -0.378 0.000 0.877 110 Q CB 1.394 29.692 28.738 -0.733 0.000 1.315 110 Q HN 0.379 nan 8.270 nan 0.000 0.454 111 P HA -0.188 nan 4.420 nan 0.000 0.216 111 P C 0.341 177.600 177.300 -0.069 0.000 1.150 111 P CA 1.433 64.481 63.100 -0.087 0.000 0.837 111 P CB 0.528 32.202 31.700 -0.043 0.000 0.786 112 E N -1.074 119.022 120.200 -0.173 0.000 2.153 112 E HA -0.181 4.170 4.350 0.000 0.000 0.194 112 E C 2.150 178.725 176.600 -0.041 0.000 0.988 112 E CA 1.020 57.385 56.400 -0.058 0.000 0.811 112 E CB -0.794 28.804 29.700 -0.170 0.000 0.746 112 E HN 0.443 nan 8.360 nan 0.000 0.466 113 H N 0.894 119.774 119.070 -0.318 0.000 2.357 113 H HA 0.035 4.591 4.556 0.000 0.000 0.301 113 H C 0.786 176.100 175.328 -0.024 0.000 1.082 113 H CA 0.822 56.702 56.048 -0.280 0.000 1.342 113 H CB -0.303 29.254 29.762 -0.340 0.000 1.389 113 H HN 0.165 nan 8.280 nan 0.000 0.511 121 T N 1.909 116.719 114.554 0.426 0.000 2.737 121 T HA 0.050 4.400 4.350 0.000 0.000 0.265 121 T C 2.362 177.164 174.700 0.171 0.000 1.038 121 T CA 1.325 63.611 62.100 0.309 0.000 1.144 121 T CB -0.141 68.882 68.868 0.259 0.000 0.866 121 T HN 0.242 nan 8.240 nan 0.000 0.434 122 I N 0.161 120.786 120.570 0.093 0.000 2.286 122 I HA -0.117 4.053 4.170 0.000 0.000 0.248 122 I C 2.091 178.182 176.117 -0.042 0.000 1.115 122 I CA 1.253 62.504 61.300 -0.082 0.000 1.392 122 I CB -0.349 37.461 38.000 -0.317 0.000 1.065 122 I HN 0.164 nan 8.210 nan 0.000 0.418 123 F N 1.650 121.590 119.950 -0.017 0.000 2.146 123 F HA -0.239 4.288 4.527 0.000 0.000 0.298 123 F C 2.578 178.342 175.800 -0.060 0.000 1.096 123 F CA 1.921 59.944 58.000 0.039 0.000 1.275 123 F CB -0.096 39.009 39.000 0.175 0.000 1.008 123 F HN 0.020 nan 8.300 nan 0.000 0.480 124 E N 0.315 120.623 120.200 0.181 0.000 2.051 124 E HA -0.247 4.103 4.350 0.000 0.000 0.192 124 E C 2.160 178.571 176.600 -0.314 0.000 0.991 124 E CA 1.419 57.716 56.400 -0.172 0.000 0.799 124 E CB -0.088 29.690 29.700 0.130 0.000 0.748 124 E HN 0.386 nan 8.360 nan 0.000 0.449 125 K N 0.398 120.706 120.400 -0.154 0.000 2.103 125 K HA -0.166 4.154 4.320 0.000 0.000 0.207 125 K C 2.196 178.628 176.600 -0.280 0.000 1.048 125 K CA 1.313 57.504 56.287 -0.160 0.000 0.930 125 K CB -0.043 32.415 32.500 -0.070 0.000 0.716 125 K HN 0.029 nan 8.250 nan 0.000 0.444 126 K N -0.199 119.948 120.400 -0.421 0.000 2.211 126 K HA -0.090 4.230 4.320 0.000 0.000 0.203 126 K C 0.714 176.749 176.600 -0.942 0.000 1.050 126 K CA 0.908 56.787 56.287 -0.680 0.000 0.945 126 K CB 0.139 32.092 32.500 -0.911 0.000 0.732 126 K HN 0.302 nan 8.250 nan 0.000 0.451 127 H N -1.836 116.940 119.070 -0.490 0.000 2.637 127 H HA 0.270 4.826 4.556 0.000 0.000 0.245 127 H C 0.854 175.817 175.328 -0.610 0.000 1.190 127 H CA 0.063 55.801 56.048 -0.517 0.000 0.934 127 H CB 0.678 30.109 29.762 -0.552 0.000 1.950 127 H HN 0.102 nan 8.280 nan 0.000 0.614 128 A N 1.310 123.886 122.820 -0.406 0.000 1.892 128 A HA -0.271 4.049 4.320 0.000 0.000 0.218 128 A C 2.459 179.917 177.584 -0.211 0.000 1.188 128 A CA 2.511 54.353 52.037 -0.324 0.000 0.631 128 A CB -0.603 18.293 19.000 -0.174 0.000 0.822 128 A HN 0.554 nan 8.150 nan 0.000 0.447 129 E N 0.412 120.514 120.200 -0.164 0.000 2.051 129 E HA -0.264 4.086 4.350 0.000 0.000 0.192 129 E C 1.841 178.338 176.600 -0.172 0.000 0.991 129 E CA 1.611 57.940 56.400 -0.119 0.000 0.799 129 E CB -1.061 28.579 29.700 -0.100 0.000 0.748 129 E HN 0.735 nan 8.360 nan 0.000 0.449 130 N N -0.464 118.080 118.700 -0.260 0.000 2.120 130 N HA -0.084 4.656 4.740 0.000 0.000 0.188 130 N C 1.652 176.745 175.510 -0.694 0.000 1.024 130 N CA 1.445 54.158 53.050 -0.562 0.000 0.852 130 N CB -0.368 37.770 38.487 -0.582 0.000 1.003 130 N HN 0.376 nan 8.380 nan 0.000 0.424 131 F N 1.808 121.446 119.950 -0.521 0.000 2.126 131 F HA -0.130 4.397 4.527 0.000 0.000 0.299 131 F C 2.550 178.295 175.800 -0.091 0.000 1.096 131 F CA 0.847 58.675 58.000 -0.287 0.000 1.255 131 F CB -0.885 37.661 39.000 -0.756 0.000 0.997 131 F HN 0.048 nan 8.300 nan 0.000 0.479 132 E N -0.142 120.103 120.200 0.076 0.000 2.051 132 E HA -0.155 4.195 4.350 0.000 0.000 0.192 132 E C 2.172 178.878 176.600 0.177 0.000 0.991 132 E CA 2.112 58.651 56.400 0.231 0.000 0.799 132 E CB -0.434 29.353 29.700 0.146 0.000 0.748 132 E HN 0.247 nan 8.360 nan 0.000 0.449 133 T N 0.369 114.937 114.554 0.023 0.000 2.746 133 T HA -0.122 4.228 4.350 0.000 0.000 0.267 133 T C 1.384 176.193 174.700 0.183 0.000 1.039 133 T CA 1.231 63.351 62.100 0.033 0.000 1.142 133 T CB -0.403 68.415 68.868 -0.085 0.000 0.866 133 T HN 0.099 nan 8.240 nan 0.000 0.444 134 F N 1.094 121.141 119.950 0.162 0.000 2.126 134 F HA -0.085 4.442 4.527 0.000 0.000 0.299 134 F C 2.890 178.842 175.800 0.254 0.000 1.096 134 F CA -0.339 57.759 58.000 0.164 0.000 1.255 134 F CB -1.649 37.418 39.000 0.111 0.000 0.997 134 F HN 0.272 nan 8.300 nan 0.000 0.479 135 C N 0.477 120.097 119.300 0.533 0.000 2.413 135 C HA -0.206 4.254 4.460 0.000 0.000 0.276 135 C C 2.860 177.993 174.990 0.238 0.000 1.248 135 C CA 1.629 60.877 59.018 0.385 0.000 1.742 135 C CB -1.245 26.739 27.740 0.407 0.000 2.017 135 C HN 0.623 nan 8.230 nan 0.000 0.481 136 E N -0.280 120.048 120.200 0.212 0.000 2.077 136 E HA -0.261 4.090 4.350 0.000 0.000 0.193 136 E C 2.231 178.908 176.600 0.128 0.000 0.989 136 E CA 1.443 57.927 56.400 0.141 0.000 0.800 136 E CB -0.263 29.507 29.700 0.117 0.000 0.746 136 E HN 0.780 nan 8.360 nan 0.000 0.452 137 Q N -0.246 119.650 119.800 0.160 0.000 2.119 137 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 137 Q C 2.167 178.232 176.000 0.108 0.000 0.972 137 Q CA 0.786 56.666 55.803 0.128 0.000 0.847 137 Q CB 0.039 28.867 28.738 0.150 0.000 0.903 137 Q HN 0.264 nan 8.270 nan 0.000 0.433 138 L N 0.345 121.652 121.223 0.140 0.000 2.093 138 L HA -0.119 4.221 4.340 0.000 0.000 0.208 138 L C 1.977 178.893 176.870 0.078 0.000 1.085 138 L CA 1.559 56.465 54.840 0.110 0.000 0.755 138 L CB -0.748 41.402 42.059 0.153 0.000 0.904 138 L HN 0.271 nan 8.230 nan 0.000 0.435 139 L N -1.047 120.223 121.223 0.080 0.000 2.465 139 L HA -0.075 4.265 4.340 0.000 0.000 0.224 139 L C 2.221 179.118 176.870 0.045 0.000 1.145 139 L CA 0.611 55.483 54.840 0.053 0.000 0.834 139 L CB -0.487 41.602 42.059 0.051 0.000 0.944 139 L HN 0.210 nan 8.230 nan 0.000 0.451 140 A N -0.767 122.083 122.820 0.050 0.000 2.218 140 A HA 0.145 4.465 4.320 0.000 0.000 0.209 140 A C 0.946 178.549 177.584 0.031 0.000 1.168 140 A CA -0.053 52.007 52.037 0.039 0.000 0.804 140 A CB -0.037 18.989 19.000 0.043 0.000 0.834 140 A HN 0.081 nan 8.150 nan 0.000 0.482 141 V N 2.035 121.968 119.914 0.032 0.000 2.572 141 V HA 0.139 4.259 4.120 0.000 0.000 0.291 141 V C -2.233 173.873 176.094 0.020 0.000 1.039 141 V CA -1.331 60.983 62.300 0.022 0.000 1.055 141 V CB 0.672 32.507 31.823 0.020 0.000 0.969 141 V HN 0.235 nan 8.190 nan 0.000 0.482 142 P HA 0.044 nan 4.420 nan 0.000 0.260 142 P C 0.490 177.800 177.300 0.017 0.000 1.172 142 P CA 0.470 63.578 63.100 0.015 0.000 0.760 142 P CB 0.085 31.791 31.700 0.011 0.000 0.773 143 R N 2.871 123.381 120.500 0.017 0.000 3.977 143 R HA -0.217 4.123 4.340 0.000 0.000 0.428 143 R C 0.474 176.789 176.300 0.024 0.000 1.079 143 R CA 0.762 56.873 56.100 0.018 0.000 1.269 143 R CB -2.441 27.869 30.300 0.018 0.000 1.856 143 R HN 0.521 nan 8.270 nan 0.000 0.551 144 I N 0.660 121.246 120.570 0.027 0.000 6.833 144 I HA -0.288 3.882 4.170 0.000 0.000 0.126 144 I C 0.625 176.773 176.117 0.051 0.000 1.810 144 I CA 1.044 62.365 61.300 0.035 0.000 2.119 144 I CB -1.300 36.717 38.000 0.028 0.000 3.512 144 I HN 0.390 nan 8.210 nan 0.000 0.194 145 S N 0.863 116.593 115.700 0.050 0.000 2.579 145 S HA 0.223 4.693 4.470 0.000 0.000 0.275 145 S C 0.737 175.404 174.600 0.110 0.000 1.345 145 S CA -0.098 58.145 58.200 0.073 0.000 1.031 145 S CB 0.813 64.039 63.200 0.044 0.000 0.892 145 S HN 0.376 nan 8.310 nan 0.000 0.529 146 F N 3.220 123.159 119.950 -0.018 0.000 2.512 146 F HA 0.125 4.652 4.527 0.000 0.000 0.296 146 F C 2.326 178.118 175.800 -0.014 0.000 1.110 146 F CA 1.108 59.098 58.000 -0.017 0.000 1.446 146 F CB -0.603 38.371 39.000 -0.045 0.000 1.092 146 F HN 0.641 nan 8.300 nan 0.000 0.554 147 S N 1.769 117.439 115.700 -0.050 0.000 2.365 147 S HA -0.172 4.298 4.470 0.000 0.000 0.225 147 S C -0.502 173.970 174.600 -0.213 0.000 1.039 147 S CA 1.960 60.075 58.200 -0.142 0.000 1.033 147 S CB -1.529 61.638 63.200 -0.055 0.000 0.887 147 S HN 0.368 nan 8.310 nan 0.000 0.447 148 P HA -0.137 nan 4.420 nan 0.000 0.219 148 P C 1.143 178.326 177.300 -0.195 0.000 1.146 148 P CA 1.097 64.114 63.100 -0.138 0.000 0.808 148 P CB -0.125 31.535 31.700 -0.067 0.000 0.779 149 Y N 1.410 121.471 120.300 -0.397 0.000 2.242 149 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 149 Y C 2.536 178.165 175.900 -0.451 0.000 1.137 149 Y CA 1.608 59.454 58.100 -0.423 0.000 1.181 149 Y CB -0.770 37.320 38.460 -0.617 0.000 0.989 149 Y HN -0.070 nan 8.280 nan 0.000 0.527 150 Q N -0.133 119.300 119.800 -0.613 0.000 2.119 150 Q HA -0.189 4.151 4.340 0.000 0.000 0.201 150 Q C 1.642 177.426 176.000 -0.360 0.000 0.972 150 Q CA 1.466 56.934 55.803 -0.559 0.000 0.847 150 Q CB -0.099 28.233 28.738 -0.677 0.000 0.903 150 Q HN 0.525 nan 8.270 nan 0.000 0.433 151 D N 0.055 120.270 120.400 -0.309 0.000 2.144 151 D HA -0.124 4.517 4.640 0.000 0.000 0.199 151 D C 1.989 178.117 176.300 -0.287 0.000 0.984 151 D CA 0.885 54.746 54.000 -0.233 0.000 0.834 151 D CB -0.077 40.616 40.800 -0.179 0.000 0.955 151 D HN 0.065 nan 8.370 nan 0.000 0.465 152 V N 1.006 120.696 119.914 -0.374 0.000 2.233 152 V HA -0.237 3.883 4.120 0.000 0.000 0.247 152 V C 2.769 178.597 176.094 -0.445 0.000 1.050 152 V CA 1.242 63.289 62.300 -0.421 0.000 1.010 152 V CB -0.710 30.818 31.823 -0.491 0.000 0.637 152 V HN 0.040 nan 8.190 nan 0.000 0.444 153 V N -0.168 119.405 119.914 -0.567 0.000 2.282 153 V HA -0.330 3.790 4.120 0.000 0.000 0.249 153 V C 2.578 178.236 176.094 -0.726 0.000 1.057 153 V CA 2.544 64.468 62.300 -0.627 0.000 1.032 153 V CB -0.838 30.604 31.823 -0.636 0.000 0.645 153 V HN 0.451 nan 8.190 nan 0.000 0.447 154 R N -0.488 119.676 120.500 -0.560 0.000 2.081 154 R HA -0.161 4.179 4.340 0.000 0.000 0.235 154 R C 2.425 178.644 176.300 -0.136 0.000 1.131 154 R CA 2.015 57.932 56.100 -0.305 0.000 0.960 154 R CB -0.433 29.815 30.300 -0.088 0.000 0.856 154 R HN 0.568 nan 8.270 nan 0.000 0.436 155 T N 0.224 114.671 114.554 -0.178 0.000 2.746 155 T HA -0.097 4.253 4.350 0.000 0.000 0.267 155 T C 1.810 176.444 174.700 -0.110 0.000 1.039 155 T CA 1.361 63.384 62.100 -0.128 0.000 1.142 155 T CB -0.113 68.659 68.868 -0.159 0.000 0.866 155 T HN 0.026 nan 8.240 nan 0.000 0.444 156 V N 1.354 121.175 119.914 -0.156 0.000 2.407 156 V HA -0.113 4.007 4.120 0.000 0.000 0.248 156 V C 2.790 178.871 176.094 -0.022 0.000 1.055 156 V CA 1.977 64.214 62.300 -0.106 0.000 1.049 156 V CB -1.216 30.525 31.823 -0.137 0.000 0.662 156 V HN 0.605 nan 8.190 nan 0.000 0.455 157 G N 0.052 108.879 108.800 0.046 0.000 2.403 157 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 157 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 157 G C 1.227 176.181 174.900 0.091 0.000 1.154 157 G CA 0.497 45.706 45.100 0.183 0.000 0.784 157 G HN 0.555 nan 8.290 nan 0.000 0.538 158 N N 1.093 119.832 118.700 0.065 0.000 2.398 158 N HA 0.177 4.917 4.740 0.000 0.000 0.188 158 N C 0.818 176.324 175.510 -0.006 0.000 1.122 158 N CA 0.284 53.350 53.050 0.027 0.000 0.866 158 N CB 0.272 38.777 38.487 0.030 0.000 0.970 158 N HN 0.270 nan 8.380 nan 0.000 0.462 159 A N 1.081 123.890 122.820 -0.018 0.000 2.476 159 A HA 0.407 4.727 4.320 0.000 0.000 0.275 159 A C 0.948 178.514 177.584 -0.030 0.000 1.133 159 A CA -0.207 51.812 52.037 -0.030 0.000 0.797 159 A CB -0.603 18.374 19.000 -0.038 0.000 1.081 159 A HN 0.408 nan 8.150 nan 0.000 0.510 160 Q N 1.241 121.025 119.800 -0.027 0.000 2.386 160 Q HA 0.482 4.822 4.340 0.000 0.000 0.282 160 Q C 0.389 176.368 176.000 -0.035 0.000 1.050 160 Q CA 0.865 56.650 55.803 -0.029 0.000 0.918 160 Q CB 0.288 nan 28.738 nan 0.000 1.266 160 Q HN 1.904 nan 8.270 nan 0.000 0.423 161 T N -1.126 113.402 114.554 -0.043 0.000 2.733 161 T HA 0.348 4.698 4.350 0.000 0.000 0.312 161 T C -1.106 173.566 174.700 -0.047 0.000 1.590 161 T CA -0.067 62.002 62.100 -0.051 0.000 1.005 161 T CB 1.502 70.323 68.868 -0.078 0.000 1.528 161 T HN 0.563 nan 8.240 nan 0.000 0.496 162 D N 1.039 121.416 120.400 -0.038 0.000 2.368 162 D HA 0.300 4.940 4.640 0.000 0.000 0.218 162 D C 0.602 176.897 176.300 -0.008 0.000 1.112 162 D CA 0.310 54.304 54.000 -0.009 0.000 0.834 162 D CB 0.699 41.499 40.800 -0.001 0.000 0.953 162 D HN 0.471 nan 8.370 nan 0.000 0.505 163 Q N -0.735 119.006 119.800 -0.099 0.000 3.321 163 Q HA 0.292 4.633 4.340 0.000 0.000 0.257 163 Q C -0.171 175.468 176.000 -0.601 0.000 1.041 163 Q CA -0.735 54.955 55.803 -0.189 0.000 0.789 163 Q CB 0.863 29.499 28.738 -0.170 0.000 2.366 163 Q HN 0.031 nan 8.270 nan 0.000 0.416 164 C N 2.766 121.642 119.300 -0.706 0.000 2.629 164 C HA 0.331 4.791 4.460 0.000 0.000 0.410 164 C C -1.904 172.831 174.990 -0.424 0.000 1.339 164 C CA -1.179 57.332 59.018 -0.846 0.000 1.810 164 C CB -0.553 26.861 27.740 -0.544 0.000 2.549 164 C HN 0.406 nan 8.230 nan 0.000 0.589 168 Y N 1.235 121.523 120.300 -0.020 0.000 2.224 168 Y HA 0.099 4.649 4.550 0.000 0.000 0.289 168 Y C 2.704 178.695 175.900 0.152 0.000 1.146 168 Y CA 1.661 59.837 58.100 0.125 0.000 1.182 168 Y CB -1.288 37.281 38.460 0.182 0.000 0.983 168 Y HN 0.912 nan 8.280 nan 0.000 0.524 169 G N -0.096 108.844 108.800 0.233 0.000 2.421 169 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 169 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 169 G C 1.836 176.810 174.900 0.123 0.000 1.171 169 G CA 0.881 46.102 45.100 0.203 0.000 0.775 169 G HN 0.309 nan 8.290 nan 0.000 0.543 170 R N -0.586 119.961 120.500 0.078 0.000 2.075 170 R HA 0.039 4.379 4.340 0.000 0.000 0.232 170 R C 2.471 178.784 176.300 0.021 0.000 1.126 170 R CA 0.974 57.093 56.100 0.032 0.000 0.963 170 R CB -0.552 29.763 30.300 0.024 0.000 0.858 170 R HN 0.359 nan 8.270 nan 0.000 0.435 171 L N 1.384 122.652 121.223 0.076 0.000 2.012 171 L HA -0.175 4.165 4.340 0.000 0.000 0.210 171 L C 1.964 178.857 176.870 0.038 0.000 1.073 171 L CA 1.751 56.637 54.840 0.076 0.000 0.748 171 L CB -0.364 41.778 42.059 0.138 0.000 0.891 171 L HN 0.127 nan 8.230 nan 0.000 0.431 172 I N -0.593 120.012 120.570 0.058 0.000 2.179 172 I HA -0.209 3.961 4.170 0.000 0.000 0.242 172 I C 2.492 178.387 176.117 -0.370 0.000 1.088 172 I CA 1.291 62.568 61.300 -0.037 0.000 1.357 172 I CB -1.130 36.930 38.000 0.100 0.000 1.051 172 I HN 0.438 nan 8.210 nan 0.000 0.409 173 G N 1.011 109.460 108.800 -0.585 0.000 2.418 173 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 173 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 173 G C 1.723 176.451 174.900 -0.286 0.000 1.158 173 G CA 0.514 45.032 45.100 -0.970 0.000 0.771 173 G HN 0.255 nan 8.290 nan 0.000 0.545 174 L N -0.076 121.087 121.223 -0.101 0.000 2.056 174 L HA 0.037 4.377 4.340 0.000 0.000 0.207 174 L C 2.843 179.811 176.870 0.164 0.000 1.078 174 L CA 0.695 55.568 54.840 0.054 0.000 0.749 174 L CB -0.275 41.813 42.059 0.048 0.000 0.901 174 L HN 0.202 nan 8.230 nan 0.000 0.433 175 I N -1.316 119.309 120.570 0.091 0.000 2.353 175 I HA -0.249 3.921 4.170 0.000 0.000 0.248 175 I C 2.796 178.989 176.117 0.125 0.000 1.119 175 I CA 0.983 62.383 61.300 0.166 0.000 1.417 175 I CB -0.156 37.850 38.000 0.010 0.000 1.078 175 I HN 0.201 nan 8.210 nan 0.000 0.421 176 S N 0.878 116.564 115.700 -0.023 0.000 2.348 176 S HA -0.220 4.250 4.470 0.000 0.000 0.221 176 S C 2.070 176.986 174.600 0.526 0.000 1.033 176 S CA 1.381 59.722 58.200 0.234 0.000 1.010 176 S CB -0.386 62.977 63.200 0.272 0.000 0.891 176 S HN 0.415 nan 8.310 nan 0.000 0.442 177 F N 2.301 122.353 119.950 0.171 0.000 2.134 177 F HA 0.105 4.632 4.527 0.000 0.000 0.299 177 F C 2.253 178.100 175.800 0.078 0.000 1.097 177 F CA 1.443 59.333 58.000 -0.183 0.000 1.264 177 F CB -1.129 37.654 39.000 -0.362 0.000 1.001 177 F HN 0.275 nan 8.300 nan 0.000 0.479 178 G N -0.446 108.435 108.800 0.135 0.000 2.418 178 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 178 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 178 G C 1.951 176.523 174.900 -0.546 0.000 1.158 178 G CA 0.702 45.806 45.100 0.007 0.000 0.771 178 G HN 0.621 nan 8.290 nan 0.000 0.545 179 G N 0.294 109.003 108.800 -0.153 0.000 2.408 179 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 179 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 179 G C 1.589 176.371 174.900 -0.197 0.000 1.150 179 G CA 0.879 45.830 45.100 -0.249 0.000 0.776 179 G HN 0.374 nan 8.290 nan 0.000 0.542 180 F N 1.439 121.334 119.950 -0.091 0.000 2.075 180 F HA -0.097 4.430 4.527 0.000 0.000 0.297 180 F C 2.659 178.298 175.800 -0.269 0.000 1.113 180 F CA 1.571 59.536 58.000 -0.058 0.000 1.218 180 F CB -0.392 38.716 39.000 0.181 0.000 0.984 180 F HN -0.002 nan 8.300 nan 0.000 0.472 181 V N 0.831 120.468 119.914 -0.462 0.000 2.332 181 V HA -0.322 3.798 4.120 0.000 0.000 0.248 181 V C 2.789 178.541 176.094 -0.569 0.000 1.055 181 V CA 1.816 63.769 62.300 -0.578 0.000 1.038 181 V CB -1.677 29.765 31.823 -0.635 0.000 0.651 181 V HN 0.527 nan 8.190 nan 0.000 0.450 182 A N 0.032 122.459 122.820 -0.654 0.000 1.908 182 A HA -0.164 4.156 4.320 0.000 0.000 0.218 182 A C 2.447 179.699 177.584 -0.554 0.000 1.181 182 A CA 2.263 53.905 52.037 -0.659 0.000 0.627 182 A CB -0.834 17.592 19.000 -0.957 0.000 0.818 182 A HN 0.585 nan 8.150 nan 0.000 0.445 183 A N -0.382 122.124 122.820 -0.522 0.000 1.877 183 A HA -0.050 4.270 4.320 0.000 0.000 0.216 183 A C 1.535 178.877 177.584 -0.403 0.000 1.186 183 A CA 1.243 53.026 52.037 -0.424 0.000 0.620 183 A CB -0.320 18.465 19.000 -0.359 0.000 0.822 183 A HN 0.384 nan 8.150 nan 0.000 0.443 188 S N 0.610 116.263 115.700 -0.078 0.000 2.707 188 S HA 0.292 4.762 4.470 0.000 0.000 0.303 188 S C 0.965 175.537 174.600 -0.047 0.000 1.132 188 S CA -0.535 57.632 58.200 -0.056 0.000 1.046 188 S CB 1.592 64.759 63.200 -0.055 0.000 1.004 188 S HN 0.001 nan 8.310 nan 0.000 0.483 189 V N 4.447 124.342 119.914 -0.031 0.000 2.282 189 V HA -0.129 3.991 4.120 0.000 0.000 0.249 189 V C 2.611 178.694 176.094 -0.019 0.000 1.057 189 V CA 2.501 64.789 62.300 -0.021 0.000 1.032 189 V CB -0.739 31.076 31.823 -0.013 0.000 0.645 189 V HN 0.940 nan 8.190 nan 0.000 0.447 190 E N -0.198 119.990 120.200 -0.020 0.000 2.209 190 E HA -0.210 4.140 4.350 0.000 0.000 0.196 190 E C 1.645 178.233 176.600 -0.021 0.000 0.993 190 E CA 1.288 57.678 56.400 -0.016 0.000 0.819 190 E CB -0.137 29.555 29.700 -0.014 0.000 0.745 190 E HN 0.440 nan 8.360 nan 0.000 0.477 191 L N 0.257 121.460 121.223 -0.034 0.000 2.513 191 L HA 0.158 4.499 4.340 0.000 0.000 0.222 191 L C 1.908 178.746 176.870 -0.053 0.000 1.096 191 L CA 0.750 55.564 54.840 -0.045 0.000 0.857 191 L CB -0.331 41.691 42.059 -0.062 0.000 1.026 191 L HN 0.121 nan 8.230 nan 0.000 0.469 192 Q N -0.429 119.344 119.800 -0.044 0.000 2.152 192 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 192 Q C 2.146 178.145 176.000 -0.003 0.000 0.985 192 Q CA 1.550 57.335 55.803 -0.031 0.000 0.863 192 Q CB -0.454 28.280 28.738 -0.006 0.000 0.904 192 Q HN 0.594 nan 8.270 nan 0.000 0.422 193 G N 1.046 109.842 108.800 -0.005 0.000 2.418 193 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 193 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 193 G C 1.173 176.058 174.900 -0.024 0.000 1.158 193 G CA 0.452 45.551 45.100 -0.000 0.000 0.771 193 G HN 0.323 nan 8.290 nan 0.000 0.545 194 Q N -0.183 119.584 119.800 -0.055 0.000 2.515 194 Q HA 0.100 4.440 4.340 0.000 0.000 0.212 194 Q C 2.429 178.357 176.000 -0.120 0.000 0.970 194 Q CA -0.089 55.644 55.803 -0.117 0.000 0.941 194 Q CB 0.161 28.846 28.738 -0.088 0.000 0.998 194 Q HN 0.396 nan 8.270 nan 0.000 0.518 195 V N 0.195 120.081 119.914 -0.046 0.000 2.667 195 V HA -0.234 3.886 4.120 0.000 0.000 0.252 195 V C 2.205 178.382 176.094 0.138 0.000 1.065 195 V CA 1.594 63.888 62.300 -0.011 0.000 1.083 195 V CB -0.365 31.430 31.823 -0.047 0.000 0.692 195 V HN 0.311 nan 8.190 nan 0.000 0.468 196 R N 0.441 121.024 120.500 0.138 0.000 2.092 196 R HA -0.158 4.183 4.340 0.000 0.000 0.231 196 R C 2.149 178.480 176.300 0.051 0.000 1.119 196 R CA 1.964 58.196 56.100 0.220 0.000 0.970 196 R CB -0.169 30.218 30.300 0.145 0.000 0.864 196 R HN 0.603 nan 8.270 nan 0.000 0.440 197 N N 0.614 119.208 118.700 -0.177 0.000 2.043 197 N HA -0.203 4.537 4.740 0.000 0.000 0.193 197 N C 1.559 176.902 175.510 -0.278 0.000 1.037 197 N CA 1.240 54.008 53.050 -0.469 0.000 0.851 197 N CB -0.336 37.457 38.487 -1.156 0.000 1.027 197 N HN 0.086 nan 8.380 nan 0.000 0.422 198 L N 0.335 121.479 121.223 -0.131 0.000 1.971 198 L HA -0.160 4.180 4.340 0.000 0.000 0.215 198 L C 1.989 179.144 176.870 0.475 0.000 1.072 198 L CA 1.621 56.617 54.840 0.259 0.000 0.758 198 L CB -0.850 41.261 42.059 0.087 0.000 0.889 198 L HN 0.313 nan 8.230 nan 0.000 0.433 199 F N -1.268 118.884 119.950 0.338 0.000 2.102 199 F HA -0.201 4.326 4.527 0.000 0.000 0.298 199 F C 2.056 177.946 175.800 0.150 0.000 1.105 199 F CA 1.977 60.135 58.000 0.263 0.000 1.239 199 F CB -0.460 38.725 39.000 0.309 0.000 0.991 199 F HN -0.080 nan 8.300 nan 0.000 0.474 200 V N 0.143 119.717 119.914 -0.566 0.000 2.261 200 V HA -0.310 3.810 4.120 0.000 0.000 0.246 200 V C 2.111 178.116 176.094 -0.149 0.000 1.047 200 V CA 2.281 64.212 62.300 -0.616 0.000 1.015 200 V CB -1.150 30.451 31.823 -0.370 0.000 0.642 200 V HN 0.604 nan 8.190 nan 0.000 0.446 201 Y N 1.467 121.767 120.300 -0.000 0.000 2.181 201 Y HA -0.257 4.293 4.550 0.000 0.000 0.288 201 Y C 2.662 178.699 175.900 0.228 0.000 1.146 201 Y CA 2.266 60.474 58.100 0.180 0.000 1.164 201 Y CB -0.713 37.999 38.460 0.420 0.000 0.982 201 Y HN 0.245 nan 8.280 nan 0.000 0.515 202 T N -1.020 113.667 114.554 0.222 0.000 2.746 202 T HA -0.236 4.114 4.350 0.000 0.000 0.267 202 T C 2.174 176.887 174.700 0.023 0.000 1.039 202 T CA 1.675 63.870 62.100 0.159 0.000 1.142 202 T CB -0.678 68.420 68.868 0.382 0.000 0.866 202 T HN 0.396 nan 8.240 nan 0.000 0.444 203 S N 0.588 116.276 115.700 -0.021 0.000 2.356 203 S HA 0.010 4.480 4.470 0.000 0.000 0.223 203 S C 2.027 176.581 174.600 -0.077 0.000 1.032 203 S CA 0.870 59.044 58.200 -0.044 0.000 1.005 203 S CB -0.469 62.687 63.200 -0.074 0.000 0.867 203 S HN 0.416 nan 8.310 nan 0.000 0.449 204 L N -0.166 120.989 121.223 -0.114 0.000 2.093 204 L HA -0.023 4.317 4.340 0.000 0.000 0.208 204 L C 2.290 179.071 176.870 -0.149 0.000 1.085 204 L CA 1.461 56.233 54.840 -0.113 0.000 0.755 204 L CB -0.608 41.404 42.059 -0.079 0.000 0.904 204 L HN 0.366 nan 8.230 nan 0.000 0.435 205 F N 1.003 120.732 119.950 -0.368 0.000 2.075 205 F HA -0.230 4.297 4.527 0.000 0.000 0.297 205 F C 2.351 178.011 175.800 -0.233 0.000 1.113 205 F CA 1.619 59.402 58.000 -0.361 0.000 1.218 205 F CB -0.137 38.520 39.000 -0.571 0.000 0.984 205 F HN -0.142 nan 8.300 nan 0.000 0.472 206 I N 0.165 120.727 120.570 -0.013 0.000 2.335 206 I HA -0.321 3.850 4.170 0.000 0.000 0.251 206 I C 2.428 178.394 176.117 -0.253 0.000 1.129 206 I CA 1.463 62.701 61.300 -0.103 0.000 1.402 206 I CB -0.518 37.467 38.000 -0.026 0.000 1.069 206 I HN 0.171 nan 8.210 nan 0.000 0.424 207 K N 0.485 120.764 120.400 -0.201 0.000 2.026 207 K HA -0.171 4.149 4.320 0.000 0.000 0.208 207 K C 2.077 178.535 176.600 -0.236 0.000 1.048 207 K CA 1.969 58.144 56.287 -0.188 0.000 0.929 207 K CB -0.063 32.372 32.500 -0.109 0.000 0.713 207 K HN 0.217 nan 8.250 nan 0.000 0.439 208 T N 0.388 114.776 114.554 -0.276 0.000 2.708 208 T HA -0.089 4.261 4.350 0.000 0.000 0.266 208 T C 1.793 176.293 174.700 -0.334 0.000 1.037 208 T CA 1.266 63.198 62.100 -0.279 0.000 1.146 208 T CB -0.156 68.528 68.868 -0.308 0.000 0.865 208 T HN 0.136 nan 8.240 nan 0.000 0.435 209 R N 0.743 120.965 120.500 -0.462 0.000 2.120 209 R HA 0.165 4.505 4.340 0.000 0.000 0.234 209 R C 2.234 178.304 176.300 -0.384 0.000 1.123 209 R CA 0.822 56.676 56.100 -0.410 0.000 0.975 209 R CB -0.797 29.230 30.300 -0.455 0.000 0.866 209 R HN 0.462 nan 8.270 nan 0.000 0.446 210 I N -0.414 119.839 120.570 -0.529 0.000 2.286 210 I HA -0.218 3.952 4.170 0.000 0.000 0.245 210 I C 2.360 178.065 176.117 -0.687 0.000 1.104 210 I CA 0.914 61.671 61.300 -0.905 0.000 1.397 210 I CB -0.207 37.035 38.000 -1.263 0.000 1.072 210 I HN 0.122 nan 8.210 nan 0.000 0.417 211 R N 1.063 121.340 120.500 -0.371 0.000 2.096 211 R HA -0.152 4.188 4.340 0.000 0.000 0.240 211 R C 0.921 177.185 176.300 -0.060 0.000 1.139 211 R CA 1.514 57.552 56.100 -0.104 0.000 0.952 211 R CB -0.103 30.167 30.300 -0.050 0.000 0.854 211 R HN 0.405 nan 8.270 nan 0.000 0.436 212 N N 0.072 118.703 118.700 -0.114 0.000 2.320 212 N HA 0.064 4.804 4.740 0.000 0.000 0.237 212 N C -0.289 175.197 175.510 -0.039 0.000 1.129 212 N CA 0.149 53.166 53.050 -0.054 0.000 0.854 212 N CB 0.848 39.297 38.487 -0.062 0.000 1.083 212 N HN 0.268 nan 8.380 nan 0.000 0.504 213 N N -1.159 117.505 118.700 -0.060 0.000 2.121 213 N HA 0.015 4.755 4.740 0.000 0.000 0.254 213 N C 1.010 176.581 175.510 0.102 0.000 1.140 213 N CA -0.073 53.004 53.050 0.044 0.000 0.785 213 N CB 0.014 38.501 38.487 -0.000 0.000 1.564 213 N HN 0.084 nan 8.380 nan 0.000 0.536 214 W N 3.251 124.263 121.300 -0.481 0.000 2.355 214 W HA -0.062 4.598 4.660 0.000 0.000 0.309 214 W C 2.864 179.174 176.519 -0.348 0.000 1.206 214 W CA 2.383 59.342 57.345 -0.644 0.000 1.284 214 W CB -0.841 27.780 29.460 -1.397 0.000 1.145 214 W HN 0.160 nan 8.180 nan 0.000 0.502 215 K N 0.461 120.902 120.400 0.067 0.000 1.991 215 K HA -0.241 4.079 4.320 0.000 0.000 0.212 215 K C 1.820 178.503 176.600 0.138 0.000 1.049 215 K CA 1.975 58.486 56.287 0.373 0.000 0.932 215 K CB -1.400 nan 32.500 nan 0.000 0.717 215 K HN 0.414 nan 8.250 nan 0.000 0.441 216 E N -0.281 119.954 120.200 0.059 0.000 2.070 216 E HA -0.217 4.133 4.350 0.000 0.000 0.197 216 E C 1.298 177.765 176.600 -0.222 0.000 1.004 216 E CA 1.393 57.739 56.400 -0.090 0.000 0.805 216 E CB -0.097 29.521 29.700 -0.137 0.000 0.744 216 E HN 0.808 nan 8.360 nan 0.000 0.451 217 H N 0.430 119.457 119.070 -0.072 0.000 2.610 217 H HA 0.111 4.667 4.556 0.000 0.000 0.302 217 H C -0.123 175.109 175.328 -0.161 0.000 1.063 217 H CA -0.121 55.851 56.048 -0.125 0.000 1.159 217 H CB -0.227 29.428 29.762 -0.178 0.000 1.427 217 H HN 0.198 nan 8.280 nan 0.000 0.553 218 N N 2.423 121.107 118.700 -0.026 0.000 2.696 218 N HA -0.206 4.535 4.740 0.000 0.000 0.271 218 N C -0.370 175.083 175.510 -0.096 0.000 0.997 218 N CA 0.785 53.827 53.050 -0.013 0.000 0.801 218 N CB -0.381 38.105 38.487 -0.002 0.000 0.913 218 N HN 0.482 nan 8.380 nan 0.000 0.557 219 R N 0.114 120.471 120.500 -0.239 0.000 2.778 219 R HA 0.642 4.983 4.340 0.000 0.000 0.277 219 R C 0.355 176.449 176.300 -0.343 0.000 0.977 219 R CA -0.567 55.224 56.100 -0.514 0.000 0.950 219 R CB 2.181 31.690 30.300 -1.317 0.000 1.165 219 R HN 0.388 nan 8.270 nan 0.000 0.474 220 S N -0.863 114.700 115.700 -0.229 0.000 2.615 220 S HA 0.266 4.736 4.470 0.000 0.000 0.269 220 S C -0.129 174.509 174.600 0.064 0.000 1.161 220 S CA -0.997 57.267 58.200 0.106 0.000 0.817 220 S CB 0.695 64.074 63.200 0.300 0.000 1.131 220 S HN 0.783 nan 8.310 nan 0.000 0.467 221 W N 0.713 122.276 121.300 0.439 0.000 2.425 221 W HA 0.042 4.702 4.660 0.000 0.000 0.277 221 W C 2.018 178.690 176.519 0.255 0.000 1.231 221 W CA 1.192 58.732 57.345 0.326 0.000 1.248 221 W CB -0.087 29.570 29.460 0.328 0.000 1.117 221 W HN 0.932 nan 8.180 nan 0.000 0.568 222 D N 0.287 120.930 120.400 0.406 0.000 2.097 222 D HA -0.233 4.407 4.640 0.000 0.000 0.197 222 D C 1.665 178.074 176.300 0.181 0.000 0.984 222 D CA 1.838 55.997 54.000 0.265 0.000 0.826 222 D CB -0.294 40.627 40.800 0.201 0.000 0.973 222 D HN 0.000 nan 8.370 nan 0.000 0.460 223 D N -1.232 119.251 120.400 0.140 0.000 2.144 223 D HA -0.121 4.519 4.640 0.000 0.000 0.200 223 D C 0.843 177.107 176.300 -0.060 0.000 0.978 223 D CA 0.272 54.311 54.000 0.065 0.000 0.833 223 D CB -0.335 40.527 40.800 0.103 0.000 0.961 223 D HN 0.204 nan 8.370 nan 0.000 0.470 227 L N 2.168 123.323 121.223 -0.113 0.000 2.131 227 L HA 0.338 4.678 4.340 0.000 0.000 0.206 227 L C 2.640 179.410 176.870 -0.166 0.000 1.087 227 L CA 2.239 57.007 54.840 -0.120 0.000 0.767 227 L CB -1.168 40.816 42.059 -0.124 0.000 0.917 227 L HN 0.488 nan 8.230 nan 0.000 0.441 228 G N -0.660 107.957 108.800 -0.305 0.000 2.422 228 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 228 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 228 G C 1.765 176.601 174.900 -0.106 0.000 1.146 228 G CA 1.009 45.933 45.100 -0.294 0.000 0.769 228 G HN 0.274 nan 8.290 nan 0.000 0.547 229 K N 0.571 120.934 120.400 -0.061 0.000 2.002 229 K HA -0.010 4.310 4.320 0.000 0.000 0.209 229 K C 1.766 178.371 176.600 0.008 0.000 1.048 229 K CA 0.672 56.955 56.287 -0.006 0.000 0.930 229 K CB -0.440 32.064 32.500 0.008 0.000 0.714 229 K HN 0.461 nan 8.250 nan 0.000 0.438 233 E N 1.251 121.510 120.200 0.098 0.000 2.106 233 E HA -0.115 4.235 4.350 0.000 0.000 0.192 233 E C 0.934 177.576 176.600 0.071 0.000 0.984 233 E CA 1.367 57.811 56.400 0.073 0.000 0.806 233 E CB 0.145 29.872 29.700 0.046 0.000 0.750 233 E HN 0.275 nan 8.360 nan 0.000 0.458 234 D N -0.279 120.173 120.400 0.087 0.000 2.178 234 D HA -0.134 4.506 4.640 0.000 0.000 0.202 234 D C 1.209 177.456 176.300 -0.089 0.000 0.974 234 D CA 1.064 55.060 54.000 -0.008 0.000 0.841 234 D CB 0.075 40.855 40.800 -0.034 0.000 0.953 234 D HN 0.279 nan 8.370 nan 0.000 0.478 235 Y N 0.935 121.240 120.300 0.009 0.000 2.511 235 Y HA 0.174 4.724 4.550 0.000 0.000 0.279 235 Y C 1.374 177.283 175.900 0.015 0.000 1.157 235 Y CA 0.103 58.209 58.100 0.010 0.000 1.300 235 Y CB 0.321 38.791 38.460 0.016 0.000 1.052 235 Y HN -0.134 nan 8.280 nan 0.000 0.529 236 E N 0.000 120.281 120.200 0.135 0.000 2.725 236 E HA 0.000 4.350 4.350 0.000 0.000 0.291 236 E CA 0.000 56.452 56.400 0.087 0.000 0.976 236 E CB 0.000 29.747 29.700 0.078 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440