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 1tze_1_E DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIE 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.237 176.300 -0.105 0.000 1.140 55 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 55 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 56 K N 0.148 120.461 120.400 -0.145 0.000 2.328 56 K HA 0.958 5.278 4.320 0.000 0.000 0.246 56 K C -3.080 173.351 176.600 -0.281 0.000 0.955 56 K CA -1.586 54.602 56.287 -0.164 0.000 0.817 56 K CB 0.156 32.586 32.500 -0.118 0.000 1.208 56 K HN 0.544 nan 8.250 nan 0.000 0.432 57 P HA 0.255 nan 4.420 nan 0.000 0.273 57 P C -0.600 176.434 177.300 -0.443 0.000 1.250 57 P CA -0.481 62.407 63.100 -0.353 0.000 0.793 57 P CB 0.263 31.821 31.700 -0.237 0.000 1.011 58 H N 1.263 120.094 119.070 -0.398 0.000 2.582 58 H HA 0.085 4.641 4.556 0.000 0.000 0.345 58 H C -1.319 173.702 175.328 -0.512 0.000 1.104 58 H CA -1.186 54.492 56.048 -0.616 0.000 1.390 58 H CB 0.473 29.451 29.762 -1.306 0.000 1.461 58 H HN 0.383 nan 8.280 nan 0.000 0.551 59 P HA -0.028 nan 4.420 nan 0.000 0.245 59 P C 0.975 178.286 177.300 0.019 0.000 1.206 59 P CA 0.579 63.624 63.100 -0.092 0.000 0.781 59 P CB 0.179 31.899 31.700 0.032 0.000 0.994 60 W N -2.071 119.274 121.300 0.075 0.000 3.278 60 W HA 0.353 5.013 4.660 0.000 0.000 0.308 60 W C -0.595 176.085 176.519 0.268 0.000 1.253 60 W CA -0.704 56.680 57.345 0.064 0.000 1.759 60 W CB -0.737 28.577 29.460 -0.243 0.000 1.093 60 W HN -0.231 nan 8.180 nan 0.000 0.648 61 F N 1.696 121.686 119.950 0.067 0.000 2.385 61 F HA 0.360 4.887 4.527 0.000 0.000 0.360 61 F C -0.124 175.663 175.800 -0.023 0.000 1.122 61 F CA -1.126 56.963 58.000 0.149 0.000 1.090 61 F CB 0.696 39.654 39.000 -0.070 0.000 1.150 61 F HN -0.281 nan 8.300 nan 0.000 0.472 62 F N 3.518 123.239 119.950 -0.382 0.000 2.682 62 F HA 0.373 4.900 4.527 0.000 0.000 0.308 62 F C 1.337 176.968 175.800 -0.281 0.000 1.093 62 F CA 0.343 58.210 58.000 -0.222 0.000 1.244 62 F CB -0.085 38.843 39.000 -0.120 0.000 1.052 62 F HN 0.752 nan 8.300 nan 0.000 0.573 63 G N 0.851 109.319 108.800 -0.553 0.000 2.528 63 G HA2 -0.340 3.620 3.960 0.000 0.000 0.262 63 G HA3 -0.340 3.620 3.960 0.000 0.000 0.262 63 G C 0.154 174.998 174.900 -0.094 0.000 1.200 63 G CA -0.306 44.672 45.100 -0.203 0.000 0.951 63 G HN 0.200 nan 8.290 nan 0.000 0.566 64 K N 1.512 121.913 120.400 0.000 0.000 2.180 64 K HA 0.445 4.765 4.320 0.000 0.000 0.250 64 K C 0.536 177.140 176.600 0.006 0.000 1.135 64 K CA -0.219 56.065 56.287 -0.005 0.000 1.037 64 K CB -0.872 31.632 32.500 0.006 0.000 1.624 64 K HN 0.587 nan 8.250 nan 0.000 0.382 65 I N 0.015 120.590 120.570 0.007 0.000 2.562 65 I HA 0.548 4.718 4.170 0.000 0.000 0.301 65 I C -2.576 173.535 176.117 -0.010 0.000 1.003 65 I CA -3.232 58.077 61.300 0.014 0.000 1.127 65 I CB 1.442 39.466 38.000 0.039 0.000 1.304 65 I HN 0.174 nan 8.210 nan 0.000 0.446 66 P HA 0.069 nan 4.420 nan 0.000 0.267 66 P C 0.430 177.708 177.300 -0.037 0.000 1.200 66 P CA -0.250 62.832 63.100 -0.029 0.000 0.772 66 P CB 0.621 32.307 31.700 -0.023 0.000 0.855 67 R N 3.144 123.603 120.500 -0.068 0.000 2.103 67 R HA -0.228 4.112 4.340 0.000 0.000 0.242 67 R C 1.734 178.010 176.300 -0.041 0.000 1.142 67 R CA 2.137 58.174 56.100 -0.106 0.000 0.960 67 R CB -0.875 29.278 30.300 -0.244 0.000 0.858 67 R HN 0.541 nan 8.270 nan 0.000 0.439 68 A N 0.991 123.786 122.820 -0.041 0.000 1.933 68 A HA -0.181 4.139 4.320 0.000 0.000 0.218 68 A C 2.068 179.651 177.584 -0.002 0.000 1.175 68 A CA 1.709 53.738 52.037 -0.013 0.000 0.628 68 A CB -0.368 18.620 19.000 -0.020 0.000 0.814 68 A HN 0.286 nan 8.150 nan 0.000 0.444 69 K N 0.200 120.594 120.400 -0.011 0.000 2.155 69 K HA 0.134 4.454 4.320 0.000 0.000 0.203 69 K C 1.929 178.508 176.600 -0.034 0.000 1.052 69 K CA 1.411 57.689 56.287 -0.015 0.000 0.948 69 K CB -0.555 31.939 32.500 -0.010 0.000 0.728 69 K HN 0.304 nan 8.250 nan 0.000 0.448 70 A N 0.668 123.470 122.820 -0.030 0.000 1.930 70 A HA -0.139 4.181 4.320 0.000 0.000 0.217 70 A C 1.997 179.566 177.584 -0.025 0.000 1.175 70 A CA 1.670 53.671 52.037 -0.060 0.000 0.627 70 A CB -0.476 18.523 19.000 -0.002 0.000 0.815 70 A HN 0.468 nan 8.150 nan 0.000 0.443 71 E N -0.629 119.598 120.200 0.046 0.000 2.077 71 E HA -0.217 4.133 4.350 0.000 0.000 0.193 71 E C 2.074 178.672 176.600 -0.003 0.000 0.989 71 E CA 1.237 57.663 56.400 0.043 0.000 0.800 71 E CB -0.121 29.633 29.700 0.091 0.000 0.746 71 E HN 0.799 nan 8.360 nan 0.000 0.452 72 E N 0.809 121.005 120.200 -0.007 0.000 2.023 72 E HA -0.265 4.085 4.350 0.000 0.000 0.196 72 E C 2.279 178.862 176.600 -0.029 0.000 1.003 72 E CA 1.836 58.228 56.400 -0.014 0.000 0.809 72 E CB -0.114 29.580 29.700 -0.011 0.000 0.755 72 E HN 0.245 nan 8.360 nan 0.000 0.449 73 M N -0.017 119.554 119.600 -0.049 0.000 2.213 73 M HA -0.107 4.374 4.480 0.000 0.000 0.263 73 M C 1.854 178.108 176.300 -0.076 0.000 1.062 73 M CA 1.536 56.799 55.300 -0.062 0.000 1.105 73 M CB -0.162 32.381 32.600 -0.094 0.000 1.385 73 M HN 0.097 nan 8.290 nan 0.000 0.417 74 L N 0.712 121.880 121.223 -0.091 0.000 2.156 74 L HA -0.060 4.280 4.340 0.000 0.000 0.208 74 L C 2.758 179.588 176.870 -0.067 0.000 1.095 74 L CA 1.179 55.963 54.840 -0.093 0.000 0.770 74 L CB -0.649 41.350 42.059 -0.099 0.000 0.914 74 L HN 0.599 nan 8.230 nan 0.000 0.439 75 S N -0.618 115.054 115.700 -0.047 0.000 2.474 75 S HA -0.153 4.317 4.470 0.000 0.000 0.235 75 S C 1.714 176.296 174.600 -0.030 0.000 0.997 75 S CA 0.690 58.869 58.200 -0.035 0.000 0.949 75 S CB -0.236 62.951 63.200 -0.022 0.000 0.766 75 S HN 0.391 nan 8.310 nan 0.000 0.517 76 K N 0.545 120.928 120.400 -0.027 0.000 2.426 76 K HA 0.188 4.508 4.320 0.000 0.000 0.193 76 K C 0.530 177.126 176.600 -0.007 0.000 1.028 76 K CA 0.146 56.425 56.287 -0.012 0.000 1.047 76 K CB 0.109 32.607 32.500 -0.005 0.000 0.821 76 K HN 0.354 nan 8.250 nan 0.000 0.513 77 Q N -0.034 119.746 119.800 -0.034 0.000 2.354 77 Q HA 0.105 4.445 4.340 0.000 0.000 0.244 77 Q C 1.358 177.348 176.000 -0.017 0.000 0.969 77 Q CA 0.334 56.112 55.803 -0.041 0.000 0.885 77 Q CB 1.031 29.660 28.738 -0.181 0.000 1.241 77 Q HN 0.243 nan 8.270 nan 0.000 0.461 78 R N 1.684 122.243 120.500 0.099 0.000 2.223 78 R HA -0.000 4.340 4.340 0.000 0.000 0.198 78 R C 0.767 177.155 176.300 0.147 0.000 0.984 78 R CA 1.126 57.301 56.100 0.124 0.000 1.018 78 R CB -0.498 29.892 30.300 0.150 0.000 0.945 78 R HN 0.765 nan 8.270 nan 0.000 0.479 79 H N -0.420 118.672 119.070 0.035 0.000 2.499 79 H HA 0.506 5.062 4.556 0.000 0.000 0.340 79 H C -1.509 173.861 175.328 0.070 0.000 1.148 79 H CA -1.647 54.431 56.048 0.050 0.000 1.215 79 H CB 0.807 30.610 29.762 0.070 0.000 1.529 79 H HN 0.033 nan 8.280 nan 0.000 0.510 80 D N 0.787 121.252 120.400 0.108 0.000 2.399 80 D HA 0.253 4.893 4.640 0.000 0.000 0.241 80 D C 1.494 177.911 176.300 0.195 0.000 1.133 80 D CA 1.755 55.829 54.000 0.123 0.000 0.890 80 D CB 0.828 41.727 40.800 0.164 0.000 1.201 80 D HN 0.941 nan 8.370 nan 0.000 0.432 81 G N 0.853 109.773 108.800 0.200 0.000 2.217 81 G HA2 -0.223 3.738 3.960 0.000 0.000 0.246 81 G HA3 -0.223 3.738 3.960 0.000 0.000 0.246 81 G C 0.540 175.567 174.900 0.212 0.000 0.990 81 G CA 0.251 45.466 45.100 0.192 0.000 0.627 81 G HN 0.876 nan 8.290 nan 0.000 0.522 82 A N 0.390 123.238 122.820 0.047 0.000 2.567 82 A HA 0.583 4.903 4.320 0.000 0.000 0.240 82 A C 0.142 177.817 177.584 0.151 0.000 1.053 82 A CA 1.249 53.274 52.037 -0.019 0.000 0.755 82 A CB -0.333 18.395 19.000 -0.453 0.000 0.978 82 A HN 1.873 nan 8.150 nan 0.000 0.507 83 F N 0.864 120.810 119.950 -0.006 0.000 2.726 83 F HA 0.831 5.358 4.527 0.000 0.000 0.324 83 F C -1.208 174.612 175.800 0.035 0.000 1.140 83 F CA -1.826 56.163 58.000 -0.018 0.000 0.964 83 F CB 1.110 40.083 39.000 -0.045 0.000 1.399 83 F HN 0.704 nan 8.300 nan 0.000 0.491 84 L N 0.224 121.426 121.223 -0.034 0.000 2.582 84 L HA 0.729 5.069 4.340 0.000 0.000 0.257 84 L C -2.043 174.950 176.870 0.206 0.000 0.974 84 L CA -0.976 53.845 54.840 -0.031 0.000 0.851 84 L CB 1.751 43.596 42.059 -0.357 0.000 1.424 84 L HN 0.642 nan 8.230 nan 0.000 0.412 85 I N 1.997 122.771 120.570 0.340 0.000 2.441 85 I HA 0.661 4.831 4.170 0.000 0.000 0.295 85 I C -0.116 176.071 176.117 0.117 0.000 0.994 85 I CA -0.264 61.215 61.300 0.299 0.000 1.144 85 I CB 1.741 40.031 38.000 0.483 0.000 1.314 85 I HN 0.937 nan 8.210 nan 0.000 0.445 86 R N 3.860 124.418 120.500 0.097 0.000 2.867 86 R HA 0.672 5.012 4.340 0.000 0.000 0.268 86 R C -1.038 175.283 176.300 0.034 0.000 1.014 86 R CA -0.947 55.140 56.100 -0.022 0.000 0.946 86 R CB 1.925 32.225 30.300 0.001 0.000 1.208 86 R HN 0.405 nan 8.270 nan 0.000 0.477 87 E N 1.138 121.306 120.200 -0.054 0.000 2.146 87 E HA 0.103 4.453 4.350 0.000 0.000 0.282 87 E C -0.714 175.821 176.600 -0.109 0.000 0.989 87 E CA -0.513 55.809 56.400 -0.130 0.000 0.799 87 E CB 1.788 31.425 29.700 -0.106 0.000 1.088 87 E HN 0.470 nan 8.360 nan 0.000 0.397 88 S N 2.665 118.285 115.700 -0.133 0.000 2.544 88 S HA -0.062 4.408 4.470 0.000 0.000 0.290 88 S C 0.871 175.418 174.600 -0.088 0.000 1.276 88 S CA 0.149 58.292 58.200 -0.093 0.000 1.075 88 S CB 0.353 63.498 63.200 -0.091 0.000 0.849 88 S HN 0.489 nan 8.310 nan 0.000 0.494 89 E N 2.502 122.660 120.200 -0.069 0.000 2.318 89 E HA -0.047 4.303 4.350 0.000 0.000 0.193 89 E C 1.953 178.520 176.600 -0.056 0.000 0.998 89 E CA 0.793 57.158 56.400 -0.057 0.000 0.859 89 E CB 0.098 29.769 29.700 -0.048 0.000 0.812 89 E HN 0.846 nan 8.360 nan 0.000 0.492 90 S N 0.411 116.073 115.700 -0.063 0.000 2.425 90 S HA 0.118 4.588 4.470 0.000 0.000 0.225 90 S C 1.034 175.602 174.600 -0.053 0.000 1.024 90 S CA 0.224 58.389 58.200 -0.058 0.000 0.951 90 S CB 0.424 63.585 63.200 -0.066 0.000 0.796 90 S HN 0.110 nan 8.310 nan 0.000 0.498 91 A N 2.296 125.080 122.820 -0.061 0.000 2.646 91 A HA 0.699 5.019 4.320 0.000 0.000 0.312 91 A C -3.131 174.409 177.584 -0.074 0.000 1.245 91 A CA -1.693 50.310 52.037 -0.057 0.000 0.755 91 A CB 0.641 19.609 19.000 -0.053 0.000 1.132 91 A HN 0.217 nan 8.150 nan 0.000 0.458 92 P HA 0.278 nan 4.420 nan 0.000 0.261 92 P C 1.188 178.437 177.300 -0.085 0.000 1.183 92 P CA 2.140 65.196 63.100 -0.074 0.000 0.761 92 P CB 0.795 32.468 31.700 -0.045 0.000 0.785 93 G N 1.809 110.525 108.800 -0.140 0.000 2.194 93 G HA2 -0.169 3.791 3.960 0.000 0.000 0.236 93 G HA3 -0.169 3.791 3.960 0.000 0.000 0.236 93 G C -0.094 174.681 174.900 -0.208 0.000 0.987 93 G CA -0.333 44.684 45.100 -0.137 0.000 0.635 93 G HN 0.496 nan 8.290 nan 0.000 0.520 94 D N -0.245 120.008 120.400 -0.246 0.000 2.217 94 D HA 0.726 5.366 4.640 0.000 0.000 0.248 94 D C -0.095 175.981 176.300 -0.373 0.000 1.008 94 D CA -0.160 53.737 54.000 -0.171 0.000 0.914 94 D CB 0.937 41.700 40.800 -0.061 0.000 1.182 94 D HN 0.051 nan 8.370 nan 0.000 0.451 95 F N -0.014 119.998 119.950 0.104 0.000 2.507 95 F HA 0.524 5.051 4.527 0.000 0.000 0.327 95 F C 0.528 176.365 175.800 0.061 0.000 1.068 95 F CA -0.581 57.482 58.000 0.105 0.000 0.965 95 F CB 1.753 40.843 39.000 0.151 0.000 1.192 95 F HN -0.016 nan 8.300 nan 0.000 0.476 96 S N 2.218 118.053 115.700 0.224 0.000 2.538 96 S HA 0.616 5.086 4.470 0.000 0.000 0.288 96 S C -1.603 173.102 174.600 0.175 0.000 1.108 96 S CA -0.559 57.734 58.200 0.154 0.000 0.971 96 S CB 1.901 65.159 63.200 0.097 0.000 1.041 96 S HN 0.501 nan 8.310 nan 0.000 0.483 97 L N 2.983 124.308 121.223 0.170 0.000 2.287 97 L HA 0.684 5.024 4.340 0.000 0.000 0.287 97 L C -0.694 176.300 176.870 0.206 0.000 1.022 97 L CA 0.176 55.112 54.840 0.159 0.000 0.814 97 L CB 1.157 43.243 42.059 0.045 0.000 1.217 97 L HN 0.525 nan 8.230 nan 0.000 0.420 98 S N 4.301 120.096 115.700 0.159 0.000 2.449 98 S HA 0.826 5.296 4.470 0.000 0.000 0.310 98 S C -0.720 173.919 174.600 0.064 0.000 1.096 98 S CA -0.572 57.662 58.200 0.057 0.000 1.095 98 S CB 1.471 64.695 63.200 0.040 0.000 1.007 98 S HN 0.485 nan 8.310 nan 0.000 0.474 99 V N 2.998 122.937 119.914 0.042 0.000 2.876 99 V HA 0.567 4.687 4.120 0.000 0.000 0.312 99 V C -0.200 175.919 176.094 0.041 0.000 1.085 99 V CA -1.056 61.292 62.300 0.080 0.000 0.945 99 V CB 2.037 33.909 31.823 0.081 0.000 1.017 99 V HN 0.734 nan 8.190 nan 0.000 0.428 100 K N 2.540 122.969 120.400 0.050 0.000 2.159 100 K HA 0.609 4.929 4.320 0.000 0.000 0.266 100 K C -2.170 174.527 176.600 0.161 0.000 0.975 100 K CA -0.373 55.941 56.287 0.044 0.000 0.865 100 K CB 1.516 33.997 32.500 -0.032 0.000 1.087 100 K HN 0.605 nan 8.250 nan 0.000 0.446 101 F N 3.548 123.484 119.950 -0.023 0.000 2.653 101 F HA 0.362 4.889 4.527 0.000 0.000 0.327 101 F C 0.180 175.975 175.800 -0.008 0.000 1.195 101 F CA 0.762 58.757 58.000 -0.009 0.000 0.993 101 F CB 1.245 40.245 39.000 0.000 0.000 1.259 101 F HN 0.921 nan 8.300 nan 0.000 0.478 102 G N 5.409 113.891 108.800 -0.529 0.000 2.531 102 G HA2 -0.342 3.618 3.960 0.000 0.000 0.274 102 G HA3 -0.342 3.618 3.960 0.000 0.000 0.274 102 G C 0.391 175.193 174.900 -0.163 0.000 1.159 102 G CA 0.330 45.197 45.100 -0.388 0.000 0.969 102 G HN 0.683 nan 8.290 nan 0.000 0.554 103 N N 1.835 120.475 118.700 -0.099 0.000 2.230 103 N HA 0.182 4.922 4.740 0.000 0.000 0.202 103 N C -0.103 175.391 175.510 -0.025 0.000 1.119 103 N CA 0.512 53.530 53.050 -0.053 0.000 0.851 103 N CB 0.499 38.962 38.487 -0.041 0.000 0.990 103 N HN 0.542 nan 8.380 nan 0.000 0.497 104 D N 0.089 120.484 120.400 -0.007 0.000 2.277 104 D HA 0.371 5.011 4.640 0.000 0.000 0.250 104 D C -0.766 175.545 176.300 0.019 0.000 1.032 104 D CA -0.435 53.578 54.000 0.021 0.000 0.947 104 D CB 1.984 42.822 40.800 0.063 0.000 1.159 104 D HN -0.311 nan 8.370 nan 0.000 0.460 105 V N 2.804 122.709 119.914 -0.014 0.000 2.525 105 V HA 0.352 4.472 4.120 0.000 0.000 0.299 105 V C -0.421 175.569 176.094 -0.172 0.000 1.034 105 V CA -0.689 61.561 62.300 -0.084 0.000 0.863 105 V CB 1.569 33.327 31.823 -0.108 0.000 0.999 105 V HN 0.507 nan 8.190 nan 0.000 0.423 106 Q N 3.431 123.113 119.800 -0.197 0.000 2.348 106 Q HA 0.631 4.971 4.340 0.000 0.000 0.271 106 Q C -1.262 174.481 176.000 -0.428 0.000 1.067 106 Q CA -0.872 54.783 55.803 -0.247 0.000 0.839 106 Q CB 2.589 31.285 28.738 -0.070 0.000 1.354 106 Q HN 0.719 nan 8.270 nan 0.000 0.447 107 H N 1.048 120.016 119.070 -0.169 0.000 2.538 107 H HA 0.443 4.999 4.556 0.000 0.000 0.353 107 H C -1.173 173.946 175.328 -0.348 0.000 1.109 107 H CA -0.384 55.597 56.048 -0.112 0.000 1.192 107 H CB 0.998 30.705 29.762 -0.092 0.000 1.555 107 H HN 0.446 nan 8.280 nan 0.000 0.518 108 F N 1.167 121.121 119.950 0.006 0.000 2.520 108 F HA 0.278 4.805 4.527 0.000 0.000 0.322 108 F C 0.516 176.261 175.800 -0.092 0.000 1.103 108 F CA -0.855 57.086 58.000 -0.098 0.000 0.926 108 F CB 2.076 40.971 39.000 -0.175 0.000 1.154 108 F HN 0.256 nan 8.300 nan 0.000 0.453 109 K N 2.451 122.849 120.400 -0.004 0.000 2.201 109 K HA 0.541 4.862 4.320 0.000 0.000 0.278 109 K C -1.113 175.450 176.600 -0.061 0.000 1.027 109 K CA -0.458 55.812 56.287 -0.029 0.000 0.909 109 K CB 1.065 33.516 32.500 -0.083 0.000 1.062 109 K HN 0.508 nan 8.250 nan 0.000 0.465 110 V N 6.198 126.121 119.914 0.015 0.000 2.427 110 V HA 0.066 4.186 4.120 0.000 0.000 0.268 110 V C 0.134 176.204 176.094 -0.040 0.000 1.046 110 V CA -0.585 61.723 62.300 0.013 0.000 0.970 110 V CB 0.367 32.291 31.823 0.170 0.000 1.001 110 V HN 0.620 nan 8.190 nan 0.000 0.476 111 L N 6.034 127.071 121.223 -0.309 0.000 2.421 111 L HA 0.581 4.921 4.340 0.000 0.000 0.263 111 L C 0.377 177.063 176.870 -0.306 0.000 1.122 111 L CA -0.032 54.505 54.840 -0.504 0.000 0.804 111 L CB 0.685 42.024 42.059 -1.200 0.000 1.150 111 L HN 0.563 nan 8.230 nan 0.000 0.457 112 R N 0.857 121.294 120.500 -0.106 0.000 2.538 112 R HA 0.330 4.670 4.340 0.000 0.000 0.292 112 R C -1.083 175.324 176.300 0.178 0.000 1.008 112 R CA -0.657 55.460 56.100 0.028 0.000 0.896 112 R CB 1.960 32.209 30.300 -0.084 0.000 1.187 112 R HN 0.799 nan 8.270 nan 0.000 0.440 113 D N 1.550 122.114 120.400 0.274 0.000 2.539 113 D HA 0.145 4.785 4.640 0.000 0.000 0.276 113 D C 1.170 177.504 176.300 0.058 0.000 1.206 113 D CA -0.454 53.661 54.000 0.192 0.000 1.081 113 D CB 0.111 40.974 40.800 0.106 0.000 1.142 113 D HN 0.470 nan 8.370 nan 0.000 0.595 114 G N -1.217 107.599 108.800 0.028 0.000 2.470 114 G HA2 -0.016 3.944 3.960 0.000 0.000 0.220 114 G HA3 -0.016 3.944 3.960 0.000 0.000 0.220 114 G C 1.131 176.027 174.900 -0.008 0.000 1.121 114 G CA 0.809 45.913 45.100 0.006 0.000 0.766 114 G HN 0.652 nan 8.290 nan 0.000 0.553 115 A N -0.450 122.359 122.820 -0.017 0.000 2.379 115 A HA 0.518 4.838 4.320 0.000 0.000 0.236 115 A C 1.884 179.452 177.584 -0.027 0.000 1.272 115 A CA 1.038 53.061 52.037 -0.023 0.000 0.886 115 A CB -0.378 18.602 19.000 -0.034 0.000 0.962 115 A HN 1.467 nan 8.150 nan 0.000 0.504 116 G N -0.157 108.622 108.800 -0.035 0.000 2.148 116 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 116 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 116 G C 0.195 175.007 174.900 -0.146 0.000 0.981 116 G CA 0.653 45.705 45.100 -0.081 0.000 0.670 116 G HN 0.588 nan 8.290 nan 0.000 0.528 117 K N -0.603 119.758 120.400 -0.066 0.000 2.087 117 K HA 0.573 4.893 4.320 0.000 0.000 0.255 117 K C -0.361 176.280 176.600 0.069 0.000 0.988 117 K CA -0.609 55.673 56.287 -0.008 0.000 0.915 117 K CB 0.920 33.444 32.500 0.040 0.000 1.043 117 K HN 0.183 nan 8.250 nan 0.000 0.457 118 Y N 1.031 121.483 120.300 0.254 0.000 2.352 118 Y HA 0.416 4.966 4.550 0.000 0.000 0.326 118 Y C -0.017 176.159 175.900 0.461 0.000 1.166 118 Y CA -0.507 57.759 58.100 0.278 0.000 1.182 118 Y CB 0.852 39.420 38.460 0.180 0.000 1.216 118 Y HN 0.507 nan 8.280 nan 0.000 0.474 119 F N -1.146 118.977 119.950 0.288 0.000 2.770 119 F HA 0.519 5.046 4.527 0.000 0.000 0.313 119 F C -1.432 174.424 175.800 0.093 0.000 1.154 119 F CA -1.300 56.834 58.000 0.223 0.000 0.923 119 F CB 0.647 39.711 39.000 0.107 0.000 1.301 119 F HN 0.310 nan 8.300 nan 0.000 0.449 120 L N -0.570 120.718 121.223 0.109 0.000 2.433 120 L HA 0.291 4.631 4.340 0.000 0.000 0.200 120 L C 0.731 177.353 176.870 -0.413 0.000 1.059 120 L CA 0.651 55.302 54.840 -0.314 0.000 0.835 120 L CB 0.255 42.065 42.059 -0.416 0.000 1.076 120 L HN 0.806 nan 8.230 nan 0.000 0.481 121 W N -2.382 119.126 121.300 0.347 0.000 4.386 121 W HA 0.220 4.881 4.660 0.000 0.000 0.195 121 W C 1.640 178.361 176.519 0.336 0.000 1.368 121 W CA 0.064 57.597 57.345 0.314 0.000 2.422 121 W CB 0.438 30.017 29.460 0.198 0.000 1.149 121 W HN -0.435 nan 8.180 nan 0.000 0.805 122 V N -0.695 119.497 119.914 0.464 0.000 3.229 122 V HA 0.150 4.271 4.120 0.000 0.000 0.239 122 V C 0.306 176.378 176.094 -0.036 0.000 1.390 122 V CA -0.119 62.265 62.300 0.141 0.000 1.231 122 V CB 0.144 32.033 31.823 0.110 0.000 1.025 122 V HN -0.193 nan 8.190 nan 0.000 0.461 123 V N 3.670 123.591 119.914 0.012 0.000 2.521 123 V HA 0.212 4.332 4.120 0.000 0.000 0.286 123 V C 0.174 175.984 176.094 -0.473 0.000 1.034 123 V CA -0.008 62.121 62.300 -0.285 0.000 1.045 123 V CB 0.463 32.075 31.823 -0.352 0.000 0.974 123 V HN 0.329 nan 8.190 nan 0.000 0.480 124 K N 4.696 124.713 120.400 -0.637 0.000 2.123 124 K HA 0.694 5.014 4.320 0.000 0.000 0.259 124 K C -1.004 175.104 176.600 -0.820 0.000 0.960 124 K CA -0.288 55.706 56.287 -0.489 0.000 0.872 124 K CB 1.880 34.210 32.500 -0.284 0.000 1.079 124 K HN 0.429 nan 8.250 nan 0.000 0.440 125 F N -0.039 119.960 119.950 0.082 0.000 2.629 125 F HA 0.327 4.854 4.527 0.000 0.000 0.316 125 F C 1.293 177.193 175.800 0.165 0.000 1.081 125 F CA -0.959 57.085 58.000 0.072 0.000 0.954 125 F CB 1.095 40.121 39.000 0.044 0.000 1.337 125 F HN 0.346 nan 8.300 nan 0.000 0.474 126 N N -0.178 118.723 118.700 0.334 0.000 2.373 126 N HA 0.051 4.791 4.740 0.000 0.000 0.181 126 N C -0.367 175.350 175.510 0.345 0.000 1.082 126 N CA 0.450 53.662 53.050 0.271 0.000 0.885 126 N CB 0.407 38.992 38.487 0.162 0.000 0.977 126 N HN 0.597 nan 8.380 nan 0.000 0.462 127 S N -1.597 114.277 115.700 0.289 0.000 2.596 127 S HA 0.398 4.868 4.470 0.000 0.000 0.270 127 S C 0.676 175.122 174.600 -0.256 0.000 1.155 127 S CA -0.766 57.481 58.200 0.077 0.000 0.827 127 S CB 0.911 64.145 63.200 0.056 0.000 1.130 127 S HN -0.079 nan 8.310 nan 0.000 0.467 128 L N 1.118 122.010 121.223 -0.552 0.000 2.201 128 L HA -0.053 4.287 4.340 0.000 0.000 0.212 128 L C 2.524 179.218 176.870 -0.293 0.000 1.105 128 L CA 1.427 55.933 54.840 -0.557 0.000 0.775 128 L CB -0.758 40.995 42.059 -0.509 0.000 0.913 128 L HN 0.846 nan 8.230 nan 0.000 0.440 129 N N 0.139 118.781 118.700 -0.097 0.000 2.058 129 N HA -0.225 4.515 4.740 0.000 0.000 0.191 129 N C 1.741 177.177 175.510 -0.124 0.000 1.037 129 N CA 1.420 54.469 53.050 -0.001 0.000 0.848 129 N CB 0.135 38.664 38.487 0.069 0.000 1.021 129 N HN 0.321 nan 8.380 nan 0.000 0.422 130 E N 0.391 120.514 120.200 -0.127 0.000 2.150 130 E HA -0.154 4.196 4.350 0.000 0.000 0.193 130 E C 2.048 178.301 176.600 -0.579 0.000 0.985 130 E CA 0.495 56.793 56.400 -0.171 0.000 0.814 130 E CB -0.037 29.680 29.700 0.029 0.000 0.752 130 E HN 0.413 nan 8.360 nan 0.000 0.466 131 L N 0.621 121.390 121.223 -0.756 0.000 2.017 131 L HA -0.169 4.171 4.340 0.000 0.000 0.208 131 L C 2.273 178.801 176.870 -0.570 0.000 1.073 131 L CA 1.024 55.200 54.840 -1.107 0.000 0.745 131 L CB -0.097 41.644 42.059 -0.530 0.000 0.894 131 L HN -0.008 nan 8.230 nan 0.000 0.432 132 V N 0.287 119.891 119.914 -0.517 0.000 2.295 132 V HA -0.292 3.828 4.120 0.000 0.000 0.246 132 V C 2.200 178.056 176.094 -0.398 0.000 1.049 132 V CA 2.151 64.109 62.300 -0.569 0.000 1.024 132 V CB -0.669 30.594 31.823 -0.933 0.000 0.648 132 V HN 0.520 nan 8.190 nan 0.000 0.447 133 D N -1.267 118.966 120.400 -0.278 0.000 2.144 133 D HA -0.190 4.450 4.640 0.000 0.000 0.200 133 D C 1.913 178.137 176.300 -0.127 0.000 0.978 133 D CA 1.399 55.315 54.000 -0.140 0.000 0.833 133 D CB -0.197 40.575 40.800 -0.047 0.000 0.961 133 D HN 0.612 nan 8.370 nan 0.000 0.470 134 Y N 1.019 121.112 120.300 -0.346 0.000 2.293 134 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 134 Y C 1.912 177.574 175.900 -0.397 0.000 1.137 134 Y CA 1.483 59.380 58.100 -0.338 0.000 1.202 134 Y CB -0.084 38.114 38.460 -0.436 0.000 0.990 134 Y HN 0.100 nan 8.280 nan 0.000 0.537 135 H N 0.174 119.171 119.070 -0.123 0.000 2.547 135 H HA 0.166 4.722 4.556 0.000 0.000 0.274 135 H C 1.457 176.680 175.328 -0.175 0.000 1.024 135 H CA 0.397 56.346 56.048 -0.164 0.000 1.155 135 H CB 0.163 29.798 29.762 -0.212 0.000 1.344 135 H HN 0.465 nan 8.280 nan 0.000 0.598 136 R N 0.251 120.674 120.500 -0.128 0.000 2.275 136 R HA -0.003 4.337 4.340 0.000 0.000 0.199 136 R C 1.203 177.451 176.300 -0.088 0.000 0.989 136 R CA 0.944 56.994 56.100 -0.083 0.000 1.016 136 R CB 0.462 30.712 30.300 -0.084 0.000 0.918 136 R HN 0.151 nan 8.270 nan 0.000 0.473 137 S N -1.706 113.907 115.700 -0.145 0.000 2.960 137 S HA 0.182 4.652 4.470 0.000 0.000 0.256 137 S C -0.061 174.479 174.600 -0.100 0.000 1.017 137 S CA -0.584 57.470 58.200 -0.244 0.000 1.144 137 S CB 1.105 64.142 63.200 -0.272 0.000 1.109 137 S HN -0.129 nan 8.310 nan 0.000 0.638 138 T N 1.879 116.464 114.554 0.052 0.000 2.991 138 T HA 0.479 4.829 4.350 0.000 0.000 0.303 138 T C -0.533 174.289 174.700 0.203 0.000 1.015 138 T CA -0.389 61.747 62.100 0.059 0.000 1.007 138 T CB 1.766 70.389 68.868 -0.409 0.000 1.034 138 T HN 0.216 nan 8.240 nan 0.000 0.446 139 S N 1.530 117.223 115.700 -0.012 0.000 2.558 139 S HA 0.056 4.527 4.470 0.000 0.000 0.291 139 S C 1.406 175.973 174.600 -0.054 0.000 1.306 139 S CA -0.280 57.728 58.200 -0.319 0.000 1.056 139 S CB 0.526 63.433 63.200 -0.489 0.000 0.836 139 S HN 0.586 nan 8.310 nan 0.000 0.504 140 V N 4.106 123.878 119.914 -0.236 0.000 3.306 140 V HA 0.159 4.279 4.120 0.000 0.000 0.264 140 V C 0.850 176.827 176.094 -0.195 0.000 1.149 140 V CA 1.309 63.359 62.300 -0.415 0.000 1.143 140 V CB 0.188 31.560 31.823 -0.752 0.000 0.767 140 V HN 0.802 nan 8.190 nan 0.000 0.476 141 S N -1.013 114.636 115.700 -0.085 0.000 2.536 141 S HA 0.449 4.919 4.470 0.000 0.000 0.298 141 S C 0.710 175.216 174.600 -0.155 0.000 1.083 141 S CA -0.751 57.517 58.200 0.113 0.000 0.995 141 S CB 1.720 64.963 63.200 0.072 0.000 1.058 141 S HN 0.348 nan 8.310 nan 0.000 0.488 142 R N 1.568 121.886 120.500 -0.304 0.000 2.275 142 R HA 0.057 4.397 4.340 0.000 0.000 0.199 142 R C 0.971 177.126 176.300 -0.241 0.000 0.989 142 R CA 1.364 57.203 56.100 -0.434 0.000 1.016 142 R CB -0.194 29.696 30.300 -0.683 0.000 0.918 142 R HN 0.849 nan 8.270 nan 0.000 0.473 143 N N -1.131 117.470 118.700 -0.164 0.000 2.239 143 N HA -0.014 4.726 4.740 0.000 0.000 0.208 143 N C -0.140 175.291 175.510 -0.131 0.000 1.200 143 N CA -0.205 52.773 53.050 -0.121 0.000 0.895 143 N CB 0.661 39.103 38.487 -0.075 0.000 1.085 143 N HN -0.071 nan 8.380 nan 0.000 0.500 144 Q N 0.134 119.814 119.800 -0.201 0.000 2.387 144 Q HA 0.350 4.690 4.340 0.000 0.000 0.273 144 Q C -1.175 174.552 176.000 -0.455 0.000 1.089 144 Q CA -0.758 54.849 55.803 -0.328 0.000 0.824 144 Q CB 2.266 30.701 28.738 -0.504 0.000 1.367 144 Q HN 0.218 nan 8.270 nan 0.000 0.443 145 Q N 1.909 121.415 119.800 -0.490 0.000 2.441 145 Q HA 0.357 4.697 4.340 0.000 0.000 0.234 145 Q C -0.799 174.724 176.000 -0.796 0.000 1.078 145 Q CA 0.124 55.555 55.803 -0.620 0.000 0.907 145 Q CB 0.319 28.831 28.738 -0.376 0.000 1.269 145 Q HN 0.400 nan 8.270 nan 0.000 0.502 146 I N 3.130 123.202 120.570 -0.830 0.000 2.390 146 I HA 0.314 4.484 4.170 0.000 0.000 0.283 146 I C -0.872 174.954 176.117 -0.486 0.000 1.016 146 I CA -0.649 60.303 61.300 -0.580 0.000 1.151 146 I CB 0.505 38.208 38.000 -0.496 0.000 1.293 146 I HN 0.346 nan 8.210 nan 0.000 0.458 147 F N 5.913 125.823 119.950 -0.067 0.000 2.415 147 F HA 0.441 4.968 4.527 0.000 0.000 0.348 147 F C 0.422 176.173 175.800 -0.082 0.000 1.119 147 F CA -0.757 57.196 58.000 -0.078 0.000 1.069 147 F CB 1.031 40.005 39.000 -0.042 0.000 1.124 147 F HN 0.178 nan 8.300 nan 0.000 0.472 148 L N 4.246 125.449 121.223 -0.034 0.000 2.525 148 L HA 0.257 4.597 4.340 0.000 0.000 0.278 148 L C 0.296 177.193 176.870 0.044 0.000 1.218 148 L CA 0.286 54.989 54.840 -0.228 0.000 0.878 148 L CB 0.328 41.851 42.059 -0.893 0.000 1.127 148 L HN 0.663 nan 8.230 nan 0.000 0.492 149 R N 1.827 122.523 120.500 0.328 0.000 2.564 149 R HA 0.226 4.566 4.340 0.000 0.000 0.284 149 R C -1.269 175.398 176.300 0.611 0.000 1.031 149 R CA -0.832 55.526 56.100 0.430 0.000 0.904 149 R CB 1.570 32.101 30.300 0.385 0.000 1.199 149 R HN 0.549 nan 8.270 nan 0.000 0.443 150 D N 3.601 124.296 120.400 0.491 0.000 2.506 150 D HA 0.009 4.650 4.640 0.000 0.000 0.234 150 D C 0.733 177.212 176.300 0.299 0.000 1.143 150 D CA 0.569 54.752 54.000 0.305 0.000 0.871 150 D CB 0.710 41.671 40.800 0.269 0.000 1.190 150 D HN 0.419 nan 8.370 nan 0.000 0.459 151 I N 1.348 122.008 120.570 0.150 0.000 2.892 151 I HA 0.150 4.320 4.170 0.000 0.000 0.287 151 I C 1.196 177.451 176.117 0.230 0.000 1.205 151 I CA 0.699 62.116 61.300 0.196 0.000 1.409 151 I CB 0.449 38.502 38.000 0.089 0.000 1.367 151 I HN 0.503 nan 8.210 nan 0.000 0.597 152 E N 0.000 120.365 120.200 0.275 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.505 56.400 0.174 0.000 0.976 152 E CB 0.000 29.748 29.700 0.080 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440