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 3n84_1_D DATA FIRST_RESID 54 DATA SEQUENCE EMKPHPWFFG KIPRAKAEEM LSKQRHDGAF LIRESESAPG DFSLSVKFGN DATA SEQUENCE DVQHFKVLRD GAGKYFLWVV KFNSLNELVD YHRSTSVSRN QQIFLRDIEQ DATA SEQUENCE V 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 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E C 0.000 176.576 176.600 -0.040 0.000 1.382 54 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 54 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 55 M N 3.966 123.537 119.600 -0.049 0.000 2.292 55 M HA 0.197 4.678 4.480 0.001 0.000 0.342 55 M C -1.055 175.181 176.300 -0.106 0.000 1.538 55 M CA 0.808 56.062 55.300 -0.076 0.000 1.163 55 M CB -0.024 32.537 32.600 -0.066 0.000 1.823 55 M HN 0.243 nan 8.290 nan 0.000 0.462 56 K N 5.531 125.837 120.400 -0.155 0.000 2.435 56 K HA 0.645 4.965 4.320 0.001 0.000 0.251 56 K C -2.457 173.956 176.600 -0.312 0.000 0.954 56 K CA -1.696 54.482 56.287 -0.182 0.000 0.820 56 K CB 1.556 33.974 32.500 -0.136 0.000 1.292 56 K HN 0.509 nan 8.250 nan 0.000 0.436 57 P HA 0.110 nan 4.420 nan 0.000 0.274 57 P C -0.935 176.096 177.300 -0.449 0.000 1.231 57 P CA -0.217 62.659 63.100 -0.374 0.000 0.790 57 P CB 0.527 32.079 31.700 -0.247 0.000 0.951 58 H N 2.528 121.340 119.070 -0.431 0.000 2.767 58 H HA 0.082 4.638 4.556 0.001 0.000 0.316 58 H C -1.246 173.747 175.328 -0.558 0.000 1.059 58 H CA -1.222 54.421 56.048 -0.675 0.000 1.461 58 H CB 0.571 29.469 29.762 -1.441 0.000 1.475 58 H HN 0.363 nan 8.280 nan 0.000 0.531 59 P HA -0.055 nan 4.420 nan 0.000 0.245 59 P C 1.036 178.342 177.300 0.010 0.000 1.212 59 P CA 0.589 63.618 63.100 -0.119 0.000 0.774 59 P CB 0.030 31.715 31.700 -0.025 0.000 0.999 60 W N -2.293 119.056 121.300 0.081 0.000 3.211 60 W HA 0.301 4.961 4.660 0.000 0.000 0.292 60 W C -0.276 176.417 176.519 0.290 0.000 1.268 60 W CA -0.650 56.737 57.345 0.070 0.000 1.702 60 W CB -0.875 28.479 29.460 -0.176 0.000 1.092 60 W HN -0.212 nan 8.180 nan 0.000 0.643 61 F N 1.751 121.782 119.950 0.134 0.000 2.404 61 F HA 0.319 4.847 4.527 0.002 0.000 0.358 61 F C -0.060 175.808 175.800 0.112 0.000 1.120 61 F CA -0.850 57.270 58.000 0.198 0.000 1.144 61 F CB 0.533 39.494 39.000 -0.066 0.000 1.133 61 F HN -0.292 nan 8.300 nan 0.000 0.495 62 F N 3.666 123.414 119.950 -0.337 0.000 2.682 62 F HA 0.346 4.873 4.527 0.001 0.000 0.308 62 F C 1.373 177.008 175.800 -0.275 0.000 1.093 62 F CA 0.402 58.287 58.000 -0.192 0.000 1.244 62 F CB -0.074 38.865 39.000 -0.102 0.000 1.052 62 F HN 0.752 nan 8.300 nan 0.000 0.573 63 G N 0.945 109.416 108.800 -0.549 0.000 2.547 63 G HA2 -0.365 3.596 3.960 0.001 0.000 0.271 63 G HA3 -0.365 3.596 3.960 0.001 0.000 0.271 63 G C 0.127 174.976 174.900 -0.086 0.000 1.209 63 G CA -0.263 44.691 45.100 -0.244 0.000 0.959 63 G HN 0.230 nan 8.290 nan 0.000 0.563 64 K N 1.304 121.707 120.400 0.005 0.000 2.219 64 K HA 0.519 4.840 4.320 0.001 0.000 0.280 64 K C 0.280 176.889 176.600 0.016 0.000 1.104 64 K CA -0.179 56.108 56.287 0.001 0.000 0.925 64 K CB -0.556 31.949 32.500 0.009 0.000 1.261 64 K HN 0.651 nan 8.250 nan 0.000 0.445 65 I N 1.085 121.660 120.570 0.009 0.000 2.689 65 I HA 0.571 4.742 4.170 0.001 0.000 0.299 65 I C -2.716 173.393 176.117 -0.013 0.000 1.059 65 I CA -3.229 58.081 61.300 0.016 0.000 1.055 65 I CB 1.936 39.962 38.000 0.044 0.000 1.243 65 I HN 0.287 nan 8.210 nan 0.000 0.425 66 P HA 0.143 nan 4.420 nan 0.000 0.268 66 P C 0.377 177.651 177.300 -0.044 0.000 1.205 66 P CA -0.293 62.788 63.100 -0.032 0.000 0.771 66 P CB 0.748 32.434 31.700 -0.023 0.000 0.858 67 R N 3.363 123.818 120.500 -0.075 0.000 2.103 67 R HA -0.240 4.101 4.340 0.001 0.000 0.242 67 R C 1.719 177.988 176.300 -0.051 0.000 1.142 67 R CA 2.161 58.191 56.100 -0.116 0.000 0.960 67 R CB -0.809 29.346 30.300 -0.241 0.000 0.858 67 R HN 0.541 nan 8.270 nan 0.000 0.439 68 A N 0.984 123.779 122.820 -0.043 0.000 1.930 68 A HA -0.110 4.210 4.320 0.001 0.000 0.217 68 A C 1.916 179.499 177.584 -0.002 0.000 1.175 68 A CA 1.250 53.279 52.037 -0.013 0.000 0.627 68 A CB -0.251 18.739 19.000 -0.018 0.000 0.815 68 A HN 0.199 nan 8.150 nan 0.000 0.443 69 K N -0.211 120.182 120.400 -0.012 0.000 2.155 69 K HA 0.058 4.378 4.320 0.001 0.000 0.203 69 K C 2.248 178.825 176.600 -0.040 0.000 1.052 69 K CA 1.116 57.393 56.287 -0.016 0.000 0.948 69 K CB -0.572 31.922 32.500 -0.009 0.000 0.728 69 K HN 0.439 nan 8.250 nan 0.000 0.448 70 A N 1.752 124.547 122.820 -0.043 0.000 1.902 70 A HA -0.183 4.138 4.320 0.001 0.000 0.217 70 A C 2.027 179.597 177.584 -0.023 0.000 1.181 70 A CA 1.494 53.487 52.037 -0.074 0.000 0.623 70 A CB -0.343 18.655 19.000 -0.004 0.000 0.818 70 A HN 0.356 nan 8.150 nan 0.000 0.443 71 E N -0.677 119.553 120.200 0.050 0.000 2.072 71 E HA -0.212 4.139 4.350 0.001 0.000 0.191 71 E C 2.071 178.678 176.600 0.011 0.000 0.985 71 E CA 1.136 57.567 56.400 0.052 0.000 0.801 71 E CB -0.184 29.575 29.700 0.098 0.000 0.750 71 E HN 0.808 nan 8.360 nan 0.000 0.452 72 E N 0.672 120.874 120.200 0.003 0.000 2.077 72 E HA -0.208 4.143 4.350 0.001 0.000 0.193 72 E C 2.117 178.711 176.600 -0.010 0.000 0.989 72 E CA 0.917 57.316 56.400 -0.002 0.000 0.800 72 E CB 0.042 29.741 29.700 -0.001 0.000 0.746 72 E HN 0.192 nan 8.360 nan 0.000 0.452 73 M N 0.186 119.767 119.600 -0.031 0.000 2.123 73 M HA -0.102 4.378 4.480 0.001 0.000 0.263 73 M C 2.254 178.531 176.300 -0.037 0.000 1.069 73 M CA 1.097 56.373 55.300 -0.041 0.000 1.133 73 M CB 0.016 32.556 32.600 -0.100 0.000 1.356 73 M HN 0.209 nan 8.290 nan 0.000 0.415 74 L N -0.220 120.971 121.223 -0.053 0.000 2.275 74 L HA -0.149 4.191 4.340 0.001 0.000 0.215 74 L C 2.511 179.380 176.870 -0.000 0.000 1.119 74 L CA 1.209 56.032 54.840 -0.029 0.000 0.790 74 L CB -0.590 41.448 42.059 -0.036 0.000 0.919 74 L HN 0.418 nan 8.230 nan 0.000 0.443 75 S N -0.773 114.927 115.700 -0.001 0.000 2.481 75 S HA -0.119 4.352 4.470 0.001 0.000 0.231 75 S C 1.745 176.346 174.600 0.002 0.000 0.996 75 S CA 0.508 58.710 58.200 0.003 0.000 0.942 75 S CB -0.141 63.061 63.200 0.003 0.000 0.768 75 S HN 0.399 nan 8.310 nan 0.000 0.520 76 K N 0.440 120.843 120.400 0.005 0.000 2.400 76 K HA 0.197 4.518 4.320 0.001 0.000 0.194 76 K C 0.618 177.227 176.600 0.016 0.000 1.033 76 K CA 0.108 56.400 56.287 0.008 0.000 1.021 76 K CB 0.114 32.621 32.500 0.012 0.000 0.808 76 K HN 0.383 nan 8.250 nan 0.000 0.505 77 Q N 0.533 120.347 119.800 0.024 0.000 2.417 77 Q HA 0.069 4.409 4.340 0.001 0.000 0.241 77 Q C 0.865 176.882 176.000 0.028 0.000 1.008 77 Q CA 0.372 56.203 55.803 0.047 0.000 0.901 77 Q CB 1.049 29.827 28.738 0.067 0.000 1.259 77 Q HN 0.039 nan 8.270 nan 0.000 0.489 78 R N 0.458 120.976 120.500 0.029 0.000 2.237 78 R HA 0.051 4.392 4.340 0.001 0.000 0.195 78 R C -0.164 176.008 176.300 -0.213 0.000 0.956 78 R CA 0.474 56.510 56.100 -0.106 0.000 1.029 78 R CB 0.413 30.606 30.300 -0.179 0.000 0.972 78 R HN 0.582 nan 8.270 nan 0.000 0.493 79 H N 0.118 119.217 119.070 0.049 0.000 2.472 79 H HA 0.204 4.761 4.556 0.001 0.000 0.338 79 H C -0.763 174.618 175.328 0.088 0.000 1.133 79 H CA -0.703 55.384 56.048 0.066 0.000 1.216 79 H CB 1.213 31.022 29.762 0.079 0.000 1.497 79 H HN -0.168 nan 8.280 nan 0.000 0.500 80 D N 1.239 121.764 120.400 0.207 0.000 2.425 80 D HA 0.270 4.911 4.640 0.001 0.000 0.247 80 D C 1.353 177.799 176.300 0.243 0.000 1.147 80 D CA 1.418 55.545 54.000 0.212 0.000 0.879 80 D CB 1.117 42.044 40.800 0.213 0.000 1.179 80 D HN 0.905 nan 8.370 nan 0.000 0.456 81 G N 1.299 110.237 108.800 0.229 0.000 2.238 81 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 81 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 81 G C 0.514 175.576 174.900 0.270 0.000 0.996 81 G CA 0.058 45.279 45.100 0.202 0.000 0.632 81 G HN 0.846 nan 8.290 nan 0.000 0.503 82 A N 0.517 123.488 122.820 0.251 0.000 2.548 82 A HA 0.622 4.942 4.320 0.001 0.000 0.247 82 A C 0.087 177.815 177.584 0.239 0.000 1.067 82 A CA 1.142 53.316 52.037 0.229 0.000 0.757 82 A CB -0.421 18.671 19.000 0.152 0.000 0.996 82 A HN 1.844 nan 8.150 nan 0.000 0.504 83 F N 0.800 120.773 119.950 0.037 0.000 2.692 83 F HA 0.820 5.347 4.527 0.001 0.000 0.320 83 F C -1.155 174.669 175.800 0.040 0.000 1.123 83 F CA -1.498 56.503 58.000 0.000 0.000 0.961 83 F CB 1.265 40.231 39.000 -0.056 0.000 1.383 83 F HN 0.645 nan 8.300 nan 0.000 0.483 84 L N 0.276 121.492 121.223 -0.013 0.000 2.540 84 L HA 0.725 5.066 4.340 0.001 0.000 0.256 84 L C -1.960 175.032 176.870 0.202 0.000 1.001 84 L CA -1.016 53.818 54.840 -0.010 0.000 0.843 84 L CB 1.889 43.780 42.059 -0.280 0.000 1.436 84 L HN 0.642 nan 8.230 nan 0.000 0.410 85 I N 2.066 122.818 120.570 0.304 0.000 2.378 85 I HA 0.585 4.756 4.170 0.001 0.000 0.291 85 I C -0.227 175.953 176.117 0.105 0.000 0.992 85 I CA -0.251 61.202 61.300 0.254 0.000 1.154 85 I CB 1.576 39.812 38.000 0.393 0.000 1.315 85 I HN 0.896 nan 8.210 nan 0.000 0.448 86 R N 4.265 124.816 120.500 0.086 0.000 2.854 86 R HA 0.650 4.991 4.340 0.001 0.000 0.271 86 R C -0.883 175.453 176.300 0.060 0.000 0.994 86 R CA -0.910 55.186 56.100 -0.007 0.000 0.945 86 R CB 1.909 32.205 30.300 -0.006 0.000 1.194 86 R HN 0.402 nan 8.270 nan 0.000 0.476 87 E N 1.394 121.576 120.200 -0.031 0.000 2.152 87 E HA 0.069 4.420 4.350 0.001 0.000 0.285 87 E C -0.554 175.987 176.600 -0.098 0.000 1.043 87 E CA -0.370 55.966 56.400 -0.105 0.000 0.839 87 E CB 1.612 31.253 29.700 -0.098 0.000 1.069 87 E HN 0.494 nan 8.360 nan 0.000 0.399 88 S N 2.788 118.418 115.700 -0.118 0.000 2.558 88 S HA -0.065 4.405 4.470 0.001 0.000 0.288 88 S C 0.879 175.427 174.600 -0.087 0.000 1.318 88 S CA 0.192 58.339 58.200 -0.089 0.000 1.056 88 S CB 0.498 63.646 63.200 -0.087 0.000 0.853 88 S HN 0.502 nan 8.310 nan 0.000 0.505 89 E N 2.132 122.290 120.200 -0.070 0.000 2.216 89 E HA -0.038 4.313 4.350 0.001 0.000 0.192 89 E C 2.118 178.685 176.600 -0.056 0.000 0.973 89 E CA 0.847 57.212 56.400 -0.058 0.000 0.851 89 E CB -0.034 29.637 29.700 -0.049 0.000 0.804 89 E HN 0.852 nan 8.360 nan 0.000 0.477 90 S N 0.773 116.435 115.700 -0.063 0.000 2.406 90 S HA 0.057 4.528 4.470 0.001 0.000 0.228 90 S C 1.160 175.727 174.600 -0.054 0.000 1.020 90 S CA 0.457 58.623 58.200 -0.057 0.000 0.965 90 S CB 0.240 63.401 63.200 -0.065 0.000 0.798 90 S HN 0.142 nan 8.310 nan 0.000 0.488 91 A N 2.302 125.085 122.820 -0.062 0.000 2.893 91 A HA 0.682 5.003 4.320 0.001 0.000 0.333 91 A C -3.052 174.486 177.584 -0.076 0.000 1.152 91 A CA -1.757 50.244 52.037 -0.060 0.000 0.782 91 A CB 0.484 19.449 19.000 -0.058 0.000 1.108 91 A HN 0.201 nan 8.150 nan 0.000 0.469 92 P HA 0.232 nan 4.420 nan 0.000 0.262 92 P C 1.242 178.488 177.300 -0.091 0.000 1.182 92 P CA 2.279 65.334 63.100 -0.076 0.000 0.761 92 P CB 0.759 32.431 31.700 -0.048 0.000 0.795 93 G N 1.725 110.439 108.800 -0.143 0.000 2.195 93 G HA2 -0.184 3.777 3.960 0.001 0.000 0.246 93 G HA3 -0.184 3.777 3.960 0.001 0.000 0.246 93 G C -0.036 174.717 174.900 -0.246 0.000 0.984 93 G CA -0.220 44.786 45.100 -0.157 0.000 0.633 93 G HN 0.507 nan 8.290 nan 0.000 0.525 94 D N -0.205 120.046 120.400 -0.248 0.000 2.229 94 D HA 0.702 5.342 4.640 0.001 0.000 0.249 94 D C -0.054 176.024 176.300 -0.370 0.000 1.027 94 D CA -0.171 53.711 54.000 -0.197 0.000 0.923 94 D CB 0.837 41.592 40.800 -0.075 0.000 1.174 94 D HN 0.077 nan 8.370 nan 0.000 0.443 95 F N 0.092 120.081 119.950 0.066 0.000 2.492 95 F HA 0.470 4.997 4.527 0.000 0.000 0.327 95 F C 0.567 176.378 175.800 0.018 0.000 1.079 95 F CA -0.546 57.485 58.000 0.050 0.000 0.967 95 F CB 1.679 40.712 39.000 0.057 0.000 1.169 95 F HN -0.012 nan 8.300 nan 0.000 0.472 96 S N 2.707 118.536 115.700 0.213 0.000 2.521 96 S HA 0.591 5.062 4.470 0.001 0.000 0.295 96 S C -1.531 173.171 174.600 0.170 0.000 1.098 96 S CA -0.564 57.723 58.200 0.145 0.000 0.999 96 S CB 1.883 65.135 63.200 0.085 0.000 1.034 96 S HN 0.478 nan 8.310 nan 0.000 0.483 97 L N 3.172 124.500 121.223 0.174 0.000 2.276 97 L HA 0.621 4.961 4.340 0.001 0.000 0.286 97 L C -0.566 176.450 176.870 0.244 0.000 1.024 97 L CA 0.101 55.038 54.840 0.162 0.000 0.826 97 L CB 0.918 42.991 42.059 0.024 0.000 1.211 97 L HN 0.552 nan 8.230 nan 0.000 0.422 98 S N 3.979 119.795 115.700 0.192 0.000 2.489 98 S HA 0.834 5.305 4.470 0.001 0.000 0.291 98 S C -0.695 173.953 174.600 0.080 0.000 1.151 98 S CA -0.572 57.679 58.200 0.085 0.000 1.082 98 S CB 1.592 64.852 63.200 0.100 0.000 1.019 98 S HN 0.457 nan 8.310 nan 0.000 0.492 99 V N 3.156 123.091 119.914 0.037 0.000 2.760 99 V HA 0.414 4.534 4.120 0.001 0.000 0.309 99 V C -0.102 176.049 176.094 0.094 0.000 1.077 99 V CA -1.031 61.342 62.300 0.121 0.000 0.910 99 V CB 2.032 33.950 31.823 0.158 0.000 1.008 99 V HN 0.766 nan 8.190 nan 0.000 0.424 100 K N 3.289 123.763 120.400 0.124 0.000 2.368 100 K HA 0.401 4.722 4.320 0.001 0.000 0.282 100 K C -1.461 175.285 176.600 0.244 0.000 1.035 100 K CA -0.074 56.291 56.287 0.131 0.000 0.973 100 K CB 0.498 33.062 32.500 0.107 0.000 0.957 100 K HN 0.664 nan 8.250 nan 0.000 0.474 101 F N 4.634 124.593 119.950 0.016 0.000 3.090 101 F HA 0.249 4.777 4.527 0.002 0.000 0.381 101 F C 0.275 176.080 175.800 0.009 0.000 1.231 101 F CA 0.440 58.453 58.000 0.021 0.000 1.177 101 F CB 0.642 39.656 39.000 0.023 0.000 1.598 101 F HN 0.920 nan 8.300 nan 0.000 0.589 102 G N 4.834 113.451 108.800 -0.305 0.000 2.583 102 G HA2 -0.428 3.532 3.960 0.001 0.000 0.292 102 G HA3 -0.428 3.532 3.960 0.001 0.000 0.292 102 G C 0.470 175.288 174.900 -0.136 0.000 1.203 102 G CA 0.617 45.540 45.100 -0.295 0.000 0.987 102 G HN 0.722 nan 8.290 nan 0.000 0.554 103 N N 1.564 120.192 118.700 -0.121 0.000 2.449 103 N HA 0.270 5.011 4.740 0.001 0.000 0.191 103 N C -0.055 175.441 175.510 -0.024 0.000 1.161 103 N CA 0.552 53.566 53.050 -0.059 0.000 0.863 103 N CB 0.195 38.650 38.487 -0.053 0.000 0.980 103 N HN 0.456 nan 8.380 nan 0.000 0.458 104 D N -0.809 119.587 120.400 -0.007 0.000 2.614 104 D HA 0.403 5.044 4.640 0.001 0.000 0.264 104 D C -1.212 175.121 176.300 0.056 0.000 1.092 104 D CA -0.562 53.459 54.000 0.036 0.000 1.071 104 D CB 2.320 43.159 40.800 0.065 0.000 1.443 104 D HN -0.365 nan 8.370 nan 0.000 0.528 105 V N 1.811 121.741 119.914 0.026 0.000 2.483 105 V HA 0.326 4.446 4.120 0.001 0.000 0.297 105 V C -0.336 175.638 176.094 -0.199 0.000 1.027 105 V CA -0.702 61.561 62.300 -0.062 0.000 0.855 105 V CB 1.673 33.434 31.823 -0.104 0.000 0.995 105 V HN 0.391 nan 8.190 nan 0.000 0.424 106 Q N 3.866 123.558 119.800 -0.180 0.000 2.230 106 Q HA 0.537 4.878 4.340 0.001 0.000 0.253 106 Q C -1.048 174.689 176.000 -0.438 0.000 0.919 106 Q CA -0.632 55.012 55.803 -0.264 0.000 0.908 106 Q CB 1.766 30.398 28.738 -0.177 0.000 1.245 106 Q HN 0.685 nan 8.270 nan 0.000 0.437 107 H N 1.724 120.663 119.070 -0.218 0.000 2.538 107 H HA 0.404 4.960 4.556 0.001 0.000 0.353 107 H C -1.103 174.004 175.328 -0.369 0.000 1.109 107 H CA -0.421 55.554 56.048 -0.122 0.000 1.192 107 H CB 0.907 30.617 29.762 -0.087 0.000 1.555 107 H HN 0.445 nan 8.280 nan 0.000 0.518 108 F N 1.274 121.219 119.950 -0.009 0.000 2.493 108 F HA 0.255 4.783 4.527 0.001 0.000 0.329 108 F C 0.606 176.338 175.800 -0.113 0.000 1.126 108 F CA -0.905 57.022 58.000 -0.122 0.000 0.937 108 F CB 1.752 40.638 39.000 -0.189 0.000 1.146 108 F HN 0.261 nan 8.300 nan 0.000 0.442 109 K N 3.074 123.458 120.400 -0.027 0.000 2.312 109 K HA 0.492 4.813 4.320 0.001 0.000 0.287 109 K C -0.984 175.567 176.600 -0.082 0.000 1.062 109 K CA -0.365 55.893 56.287 -0.047 0.000 0.934 109 K CB 0.819 33.262 32.500 -0.095 0.000 1.027 109 K HN 0.530 nan 8.250 nan 0.000 0.478 110 V N 6.795 126.705 119.914 -0.007 0.000 2.470 110 V HA 0.128 4.249 4.120 0.001 0.000 0.276 110 V C 0.331 176.392 176.094 -0.055 0.000 1.040 110 V CA -0.361 61.932 62.300 -0.011 0.000 1.008 110 V CB 0.388 32.278 31.823 0.111 0.000 0.990 110 V HN 0.677 nan 8.190 nan 0.000 0.477 111 L N 6.042 127.078 121.223 -0.312 0.000 2.375 111 L HA 0.662 5.003 4.340 0.001 0.000 0.268 111 L C 0.322 177.011 176.870 -0.302 0.000 1.058 111 L CA -0.645 53.883 54.840 -0.521 0.000 0.803 111 L CB 1.076 42.398 42.059 -1.229 0.000 1.212 111 L HN 0.503 nan 8.230 nan 0.000 0.451 112 R N 0.663 121.129 120.500 -0.057 0.000 2.561 112 R HA 0.293 4.634 4.340 0.001 0.000 0.297 112 R C -1.247 175.223 176.300 0.283 0.000 0.969 112 R CA -0.828 55.350 56.100 0.130 0.000 0.879 112 R CB 2.129 32.458 30.300 0.048 0.000 1.178 112 R HN 0.706 nan 8.270 nan 0.000 0.445 113 D N 1.101 121.705 120.400 0.341 0.000 2.478 113 D HA 0.117 4.758 4.640 0.001 0.000 0.274 113 D C 1.232 177.580 176.300 0.079 0.000 1.234 113 D CA -0.480 53.651 54.000 0.217 0.000 1.069 113 D CB 0.095 40.928 40.800 0.054 0.000 1.113 113 D HN 0.450 nan 8.370 nan 0.000 0.571 114 G N -1.035 107.788 108.800 0.038 0.000 2.422 114 G HA2 -0.101 3.860 3.960 0.001 0.000 0.218 114 G HA3 -0.101 3.860 3.960 0.001 0.000 0.218 114 G C 1.331 176.230 174.900 -0.001 0.000 1.146 114 G CA 0.961 46.070 45.100 0.016 0.000 0.769 114 G HN 0.654 nan 8.290 nan 0.000 0.547 115 A N -0.396 122.416 122.820 -0.014 0.000 2.238 115 A HA 0.461 4.782 4.320 0.001 0.000 0.208 115 A C 2.060 179.622 177.584 -0.037 0.000 1.177 115 A CA 1.269 53.291 52.037 -0.025 0.000 0.804 115 A CB -0.482 18.497 19.000 -0.034 0.000 0.823 115 A HN 1.590 nan 8.150 nan 0.000 0.482 116 G N -0.644 108.129 108.800 -0.044 0.000 2.176 116 G HA2 -0.259 3.702 3.960 0.001 0.000 0.253 116 G HA3 -0.259 3.702 3.960 0.001 0.000 0.253 116 G C 0.240 175.007 174.900 -0.220 0.000 0.979 116 G CA 0.395 45.429 45.100 -0.110 0.000 0.641 116 G HN 0.572 nan 8.290 nan 0.000 0.530 117 K N -0.025 120.313 120.400 -0.104 0.000 2.326 117 K HA 0.428 4.749 4.320 0.001 0.000 0.275 117 K C -0.159 176.480 176.600 0.064 0.000 1.018 117 K CA -0.113 56.143 56.287 -0.052 0.000 0.962 117 K CB 0.538 33.037 32.500 -0.002 0.000 0.953 117 K HN 0.303 nan 8.250 nan 0.000 0.475 118 Y N 2.024 122.498 120.300 0.290 0.000 2.320 118 Y HA 0.393 4.945 4.550 0.003 0.000 0.324 118 Y C 0.191 176.408 175.900 0.528 0.000 1.190 118 Y CA -0.518 57.780 58.100 0.330 0.000 1.215 118 Y CB 0.762 39.353 38.460 0.219 0.000 1.221 118 Y HN 0.514 nan 8.280 nan 0.000 0.486 119 F N -1.326 118.835 119.950 0.352 0.000 2.741 119 F HA 0.535 5.062 4.527 0.001 0.000 0.311 119 F C -1.397 174.498 175.800 0.159 0.000 1.149 119 F CA -1.129 57.044 58.000 0.287 0.000 0.930 119 F CB 0.926 40.004 39.000 0.130 0.000 1.312 119 F HN 0.291 nan 8.300 nan 0.000 0.450 120 L N -0.871 120.464 121.223 0.187 0.000 2.600 120 L HA 0.324 4.665 4.340 0.001 0.000 0.213 120 L C 0.432 177.099 176.870 -0.340 0.000 1.045 120 L CA 0.338 55.043 54.840 -0.226 0.000 0.863 120 L CB 0.455 42.356 42.059 -0.264 0.000 1.189 120 L HN 0.816 nan 8.230 nan 0.000 0.484 121 W N -2.233 119.274 121.300 0.344 0.000 4.478 121 W HA 0.279 4.939 4.660 0.001 0.000 0.172 121 W C 1.572 178.281 176.519 0.315 0.000 3.403 121 W CA 0.037 57.554 57.345 0.286 0.000 1.298 121 W CB 0.062 29.635 29.460 0.188 0.000 2.082 121 W HN -0.497 nan 8.180 nan 0.000 0.376 122 V N 0.074 120.241 119.914 0.422 0.000 3.090 122 V HA 0.123 4.244 4.120 0.001 0.000 0.237 122 V C 0.412 176.482 176.094 -0.039 0.000 1.209 122 V CA -0.028 62.350 62.300 0.130 0.000 1.209 122 V CB -0.087 31.790 31.823 0.089 0.000 0.971 122 V HN -0.085 nan 8.190 nan 0.000 0.477 123 V N 3.463 123.360 119.914 -0.028 0.000 2.540 123 V HA 0.099 4.220 4.120 0.001 0.000 0.297 123 V C 0.332 176.095 176.094 -0.550 0.000 1.024 123 V CA 0.131 62.231 62.300 -0.333 0.000 1.105 123 V CB -0.001 31.551 31.823 -0.451 0.000 0.938 123 V HN 0.306 nan 8.190 nan 0.000 0.482 124 K N 4.662 124.689 120.400 -0.621 0.000 2.118 124 K HA 0.627 4.947 4.320 0.001 0.000 0.267 124 K C -0.816 175.308 176.600 -0.793 0.000 0.991 124 K CA -0.175 55.817 56.287 -0.492 0.000 0.916 124 K CB 1.443 33.755 32.500 -0.315 0.000 1.041 124 K HN 0.457 nan 8.250 nan 0.000 0.455 125 F N 0.434 120.422 119.950 0.064 0.000 2.577 125 F HA 0.300 4.827 4.527 0.001 0.000 0.318 125 F C 1.316 177.191 175.800 0.124 0.000 1.065 125 F CA -0.889 57.147 58.000 0.060 0.000 0.929 125 F CB 1.355 40.397 39.000 0.070 0.000 1.237 125 F HN 0.353 nan 8.300 nan 0.000 0.468 126 N N 0.338 119.210 118.700 0.288 0.000 2.398 126 N HA 0.041 4.782 4.740 0.001 0.000 0.188 126 N C -0.528 175.152 175.510 0.284 0.000 1.122 126 N CA 0.322 53.496 53.050 0.206 0.000 0.866 126 N CB 0.292 38.856 38.487 0.128 0.000 0.970 126 N HN 0.619 nan 8.380 nan 0.000 0.462 127 S N -2.103 113.822 115.700 0.374 0.000 2.595 127 S HA 0.331 4.802 4.470 0.001 0.000 0.270 127 S C 0.586 175.239 174.600 0.088 0.000 1.145 127 S CA -0.780 57.614 58.200 0.323 0.000 0.825 127 S CB 0.600 63.906 63.200 0.178 0.000 1.107 127 S HN -0.085 nan 8.310 nan 0.000 0.461 128 L N 1.369 122.447 121.223 -0.242 0.000 2.083 128 L HA -0.051 4.290 4.340 0.001 0.000 0.209 128 L C 2.656 179.383 176.870 -0.238 0.000 1.083 128 L CA 1.768 56.349 54.840 -0.432 0.000 0.752 128 L CB -0.737 41.026 42.059 -0.494 0.000 0.899 128 L HN 0.893 nan 8.230 nan 0.000 0.433 129 N N -0.057 118.646 118.700 0.005 0.000 2.061 129 N HA -0.250 4.491 4.740 0.001 0.000 0.193 129 N C 1.757 177.222 175.510 -0.076 0.000 1.030 129 N CA 1.526 54.626 53.050 0.083 0.000 0.856 129 N CB 0.114 38.700 38.487 0.164 0.000 1.023 129 N HN 0.364 nan 8.380 nan 0.000 0.424 130 E N 0.297 120.462 120.200 -0.059 0.000 2.107 130 E HA -0.129 4.221 4.350 0.001 0.000 0.191 130 E C 2.065 178.418 176.600 -0.412 0.000 0.982 130 E CA 0.402 56.759 56.400 -0.072 0.000 0.809 130 E CB -0.002 29.767 29.700 0.115 0.000 0.756 130 E HN 0.400 nan 8.360 nan 0.000 0.459 131 L N 0.639 121.452 121.223 -0.683 0.000 2.017 131 L HA -0.181 4.160 4.340 0.001 0.000 0.208 131 L C 2.286 178.721 176.870 -0.726 0.000 1.073 131 L CA 1.055 55.121 54.840 -1.290 0.000 0.745 131 L CB -0.158 41.429 42.059 -0.788 0.000 0.894 131 L HN -0.014 nan 8.230 nan 0.000 0.432 132 V N 0.420 119.968 119.914 -0.610 0.000 2.255 132 V HA -0.331 3.790 4.120 0.001 0.000 0.247 132 V C 2.242 178.043 176.094 -0.488 0.000 1.051 132 V CA 2.260 64.147 62.300 -0.688 0.000 1.018 132 V CB -0.684 30.509 31.823 -1.048 0.000 0.641 132 V HN 0.541 nan 8.190 nan 0.000 0.445 133 D N -1.419 118.789 120.400 -0.320 0.000 2.117 133 D HA -0.197 4.444 4.640 0.001 0.000 0.197 133 D C 1.907 178.128 176.300 -0.132 0.000 0.987 133 D CA 1.517 55.423 54.000 -0.157 0.000 0.829 133 D CB -0.319 40.454 40.800 -0.045 0.000 0.961 133 D HN 0.606 nan 8.370 nan 0.000 0.460 134 Y N 1.060 121.158 120.300 -0.336 0.000 2.224 134 Y HA -0.221 4.330 4.550 0.002 0.000 0.289 134 Y C 2.026 177.697 175.900 -0.381 0.000 1.146 134 Y CA 1.616 59.522 58.100 -0.325 0.000 1.182 134 Y CB -0.114 38.127 38.460 -0.365 0.000 0.983 134 Y HN 0.130 nan 8.280 nan 0.000 0.524 135 H N 0.120 119.130 119.070 -0.099 0.000 2.556 135 H HA 0.122 4.679 4.556 0.001 0.000 0.268 135 H C 1.728 176.944 175.328 -0.185 0.000 0.996 135 H CA 0.573 56.518 56.048 -0.170 0.000 1.157 135 H CB 0.076 29.680 29.762 -0.263 0.000 1.355 135 H HN 0.468 nan 8.280 nan 0.000 0.597 136 R N 0.117 120.546 120.500 -0.118 0.000 2.193 136 R HA -0.027 4.314 4.340 0.001 0.000 0.213 136 R C 1.714 178.012 176.300 -0.003 0.000 1.055 136 R CA 1.204 57.268 56.100 -0.060 0.000 0.995 136 R CB 0.383 30.637 30.300 -0.076 0.000 0.893 136 R HN 0.199 nan 8.270 nan 0.000 0.459 137 S N -1.927 113.738 115.700 -0.058 0.000 2.687 137 S HA 0.157 4.628 4.470 0.001 0.000 0.247 137 S C 0.267 174.861 174.600 -0.010 0.000 1.050 137 S CA -0.500 57.625 58.200 -0.126 0.000 1.063 137 S CB 1.007 64.091 63.200 -0.194 0.000 1.039 137 S HN -0.110 nan 8.310 nan 0.000 0.580 138 T N 1.938 116.502 114.554 0.017 0.000 2.861 138 T HA 0.534 4.885 4.350 0.001 0.000 0.287 138 T C -0.544 174.248 174.700 0.154 0.000 1.003 138 T CA -0.404 61.720 62.100 0.040 0.000 0.977 138 T CB 1.770 70.395 68.868 -0.404 0.000 0.996 138 T HN 0.189 nan 8.240 nan 0.000 0.448 139 S N 1.257 116.929 115.700 -0.046 0.000 2.563 139 S HA 0.003 4.474 4.470 0.001 0.000 0.294 139 S C 1.430 175.968 174.600 -0.104 0.000 1.279 139 S CA -0.282 57.698 58.200 -0.367 0.000 1.069 139 S CB 0.345 63.292 63.200 -0.422 0.000 0.828 139 S HN 0.613 nan 8.310 nan 0.000 0.497 140 V N 4.473 124.198 119.914 -0.316 0.000 3.305 140 V HA 0.139 4.260 4.120 0.001 0.000 0.269 140 V C 0.781 176.689 176.094 -0.310 0.000 1.157 140 V CA 1.475 63.384 62.300 -0.651 0.000 1.157 140 V CB 0.049 31.333 31.823 -0.898 0.000 0.772 140 V HN 0.772 nan 8.190 nan 0.000 0.498 141 S N -0.949 114.671 115.700 -0.134 0.000 2.526 141 S HA 0.464 4.935 4.470 0.001 0.000 0.293 141 S C 0.640 175.051 174.600 -0.315 0.000 1.092 141 S CA -0.807 57.455 58.200 0.104 0.000 0.980 141 S CB 1.661 64.959 63.200 0.164 0.000 1.048 141 S HN 0.353 nan 8.310 nan 0.000 0.483 142 R N 2.191 122.254 120.500 -0.728 0.000 2.275 142 R HA 0.107 4.448 4.340 0.001 0.000 0.199 142 R C 0.561 176.635 176.300 -0.376 0.000 0.989 142 R CA 0.379 56.032 56.100 -0.745 0.000 1.016 142 R CB -0.111 29.462 30.300 -1.211 0.000 0.918 142 R HN 0.575 nan 8.270 nan 0.000 0.473 143 N N 0.350 118.906 118.700 -0.240 0.000 2.333 143 N HA -0.013 4.728 4.740 0.001 0.000 0.183 143 N C 0.104 175.540 175.510 -0.124 0.000 1.030 143 N CA 0.911 53.882 53.050 -0.132 0.000 0.867 143 N CB 0.301 38.751 38.487 -0.061 0.000 1.027 143 N HN 0.054 nan 8.380 nan 0.000 0.435 144 Q N -0.193 119.506 119.800 -0.169 0.000 2.451 144 Q HA 0.366 4.707 4.340 0.001 0.000 0.281 144 Q C -1.099 174.764 176.000 -0.229 0.000 1.099 144 Q CA -0.486 55.219 55.803 -0.162 0.000 0.806 144 Q CB 2.119 30.723 28.738 -0.223 0.000 1.419 144 Q HN 0.048 nan 8.270 nan 0.000 0.427 145 Q N 1.548 121.240 119.800 -0.180 0.000 2.324 145 Q HA 0.344 4.685 4.340 0.001 0.000 0.257 145 Q C -0.664 175.092 176.000 -0.408 0.000 1.080 145 Q CA 0.383 55.985 55.803 -0.335 0.000 0.907 145 Q CB 0.191 28.832 28.738 -0.162 0.000 1.274 145 Q HN 0.456 nan 8.270 nan 0.000 0.434 146 I N 3.183 123.385 120.570 -0.613 0.000 2.478 146 I HA 0.358 4.528 4.170 0.001 0.000 0.287 146 I C -0.870 174.896 176.117 -0.585 0.000 1.042 146 I CA -0.661 60.387 61.300 -0.419 0.000 1.067 146 I CB 1.111 38.940 38.000 -0.285 0.000 1.233 146 I HN 0.382 nan 8.210 nan 0.000 0.431 147 F N 5.757 125.692 119.950 -0.026 0.000 2.436 147 F HA 0.492 5.020 4.527 0.001 0.000 0.340 147 F C 0.210 175.963 175.800 -0.079 0.000 1.113 147 F CA -0.807 57.153 58.000 -0.066 0.000 1.022 147 F CB 1.337 40.311 39.000 -0.043 0.000 1.128 147 F HN 0.135 nan 8.300 nan 0.000 0.466 148 L N 4.935 126.134 121.223 -0.039 0.000 2.410 148 L HA 0.417 4.758 4.340 0.001 0.000 0.273 148 L C 0.001 176.904 176.870 0.056 0.000 1.152 148 L CA -0.128 54.595 54.840 -0.195 0.000 0.855 148 L CB 0.426 41.970 42.059 -0.858 0.000 1.129 148 L HN 0.726 nan 8.230 nan 0.000 0.463 149 R N 0.813 121.495 120.500 0.303 0.000 2.698 149 R HA 0.466 4.806 4.340 0.001 0.000 0.275 149 R C -1.465 175.071 176.300 0.393 0.000 1.001 149 R CA -1.095 55.183 56.100 0.297 0.000 0.896 149 R CB 1.512 31.900 30.300 0.147 0.000 1.218 149 R HN 0.324 nan 8.270 nan 0.000 0.462 150 D N 2.021 122.585 120.400 0.273 0.000 2.443 150 D HA 0.090 4.731 4.640 0.001 0.000 0.239 150 D C 0.502 176.843 176.300 0.067 0.000 1.136 150 D CA 0.252 54.335 54.000 0.139 0.000 0.879 150 D CB 0.842 41.732 40.800 0.150 0.000 1.195 150 D HN 0.367 nan 8.370 nan 0.000 0.443 151 I N 1.875 122.446 120.570 0.002 0.000 2.710 151 I HA -0.083 4.088 4.170 0.001 0.000 0.286 151 I C 1.283 177.442 176.117 0.070 0.000 1.181 151 I CA 0.538 61.863 61.300 0.041 0.000 1.430 151 I CB 0.418 38.449 38.000 0.052 0.000 1.367 151 I HN 0.135 nan 8.210 nan 0.000 0.577 152 E N 5.165 125.414 120.200 0.082 0.000 2.232 152 E HA 0.263 4.613 4.350 0.001 0.000 0.265 152 E C -0.579 176.065 176.600 0.073 0.000 1.001 152 E CA -0.869 55.578 56.400 0.078 0.000 0.870 152 E CB 1.049 30.807 29.700 0.098 0.000 1.175 152 E HN 0.454 nan 8.360 nan 0.000 0.407 153 Q N 1.329 121.165 119.800 0.061 0.000 2.394 153 Q HA 0.116 4.456 4.340 0.001 0.000 0.248 153 Q C 0.216 176.246 176.000 0.051 0.000 0.992 153 Q CA -0.113 55.722 55.803 0.053 0.000 0.888 153 Q CB 1.312 30.074 28.738 0.041 0.000 1.257 153 Q HN 0.551 nan 8.270 nan 0.000 0.462 154 V N 0.000 119.942 119.914 0.047 0.000 2.409 154 V HA 0.000 4.121 4.120 0.001 0.000 0.244 154 V CA 0.000 62.324 62.300 0.040 0.000 1.235 154 V CB 0.000 31.842 31.823 0.032 0.000 1.184 154 V HN 0.000 nan 8.190 nan 0.000 0.556