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 3imj_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQV DATA SEQUENCE P 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 0.000 176.247 176.300 -0.088 0.000 1.140 55 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 55 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 56 K N 0.432 120.776 120.400 -0.094 0.000 7.076 56 K HA -0.054 4.388 4.320 0.203 0.000 0.747 56 K C -2.629 173.859 176.600 -0.187 0.000 2.505 56 K CA 0.253 56.474 56.287 -0.108 0.000 1.814 56 K CB -0.861 31.598 32.500 -0.067 0.000 2.142 56 K HN 0.747 nan 8.250 nan 0.000 0.274 57 P HA 0.085 nan 4.420 nan 0.000 0.274 57 P C -0.596 176.527 177.300 -0.295 0.000 1.237 57 P CA -0.193 62.738 63.100 -0.282 0.000 0.793 57 P CB 0.449 32.025 31.700 -0.206 0.000 0.977 58 H N 2.532 121.389 119.070 -0.355 0.000 2.975 58 H HA 0.048 4.722 4.556 0.197 0.000 0.303 58 H C -1.189 173.859 175.328 -0.466 0.000 1.023 58 H CA -1.215 54.497 56.048 -0.561 0.000 1.473 58 H CB 0.162 29.172 29.762 -1.252 0.000 1.498 58 H HN 0.335 nan 8.280 nan 0.000 0.549 59 P HA -0.044 nan 4.420 nan 0.000 0.249 59 P C 0.827 178.199 177.300 0.120 0.000 1.241 59 P CA 0.562 63.651 63.100 -0.017 0.000 0.781 59 P CB -0.024 31.719 31.700 0.072 0.000 1.088 60 W N -2.658 118.689 121.300 0.078 0.000 2.998 60 W HA 0.342 5.115 4.660 0.189 0.000 0.336 60 W C -0.479 176.205 176.519 0.276 0.000 1.112 60 W CA -0.582 56.770 57.345 0.012 0.000 1.682 60 W CB -0.626 28.594 29.460 -0.399 0.000 1.065 60 W HN -0.236 nan 8.180 nan 0.000 0.570 61 F N 2.022 122.044 119.950 0.119 0.000 2.390 61 F HA 0.342 4.991 4.527 0.204 0.000 0.361 61 F C -0.082 175.814 175.800 0.160 0.000 1.124 61 F CA -0.928 57.175 58.000 0.173 0.000 1.149 61 F CB 0.508 39.434 39.000 -0.124 0.000 1.160 61 F HN -0.296 nan 8.300 nan 0.000 0.501 62 F N 3.649 123.394 119.950 -0.342 0.000 2.678 62 F HA 0.345 4.991 4.527 0.198 0.000 0.305 62 F C 1.409 177.031 175.800 -0.298 0.000 1.090 62 F CA 0.254 58.122 58.000 -0.219 0.000 1.272 62 F CB -0.199 38.728 39.000 -0.123 0.000 1.060 62 F HN 0.727 nan 8.300 nan 0.000 0.576 63 G N 0.826 109.292 108.800 -0.557 0.000 2.574 63 G HA2 -0.389 3.693 3.960 0.203 0.000 0.286 63 G HA3 -0.389 3.693 3.960 0.203 0.000 0.286 63 G C 0.643 175.470 174.900 -0.121 0.000 1.212 63 G CA -0.018 44.905 45.100 -0.296 0.000 0.979 63 G HN 0.236 nan 8.290 nan 0.000 0.557 64 K N 0.694 121.085 120.400 -0.015 0.000 3.216 64 K HA 0.360 4.802 4.320 0.203 0.000 0.277 64 K C 0.734 177.336 176.600 0.003 0.000 1.246 64 K CA -0.301 55.981 56.287 -0.008 0.000 1.227 64 K CB -0.647 31.856 32.500 0.005 0.000 1.487 64 K HN 0.414 nan 8.250 nan 0.000 0.341 65 I N 2.170 122.748 120.570 0.013 0.000 2.471 65 I HA 0.152 4.444 4.170 0.203 0.000 0.286 65 I C -2.243 173.871 176.117 -0.005 0.000 1.079 65 I CA -2.324 58.995 61.300 0.033 0.000 1.398 65 I CB 0.932 38.985 38.000 0.088 0.000 1.403 65 I HN 0.163 nan 8.210 nan 0.000 0.530 66 P HA 0.059 nan 4.420 nan 0.000 0.269 66 P C 0.164 177.436 177.300 -0.047 0.000 1.215 66 P CA -0.135 62.946 63.100 -0.032 0.000 0.780 66 P CB 0.509 32.195 31.700 -0.023 0.000 0.898 67 R N 2.493 122.938 120.500 -0.092 0.000 2.094 67 R HA -0.233 4.229 4.340 0.203 0.000 0.239 67 R C 1.798 178.053 176.300 -0.074 0.000 1.137 67 R CA 2.276 58.277 56.100 -0.165 0.000 0.943 67 R CB -0.970 29.150 30.300 -0.300 0.000 0.850 67 R HN 0.544 nan 8.270 nan 0.000 0.433 68 A N 0.411 123.200 122.820 -0.051 0.000 2.015 68 A HA -0.134 4.308 4.320 0.203 0.000 0.219 68 A C 2.009 179.598 177.584 0.009 0.000 1.163 68 A CA 1.486 53.519 52.037 -0.007 0.000 0.646 68 A CB -0.223 18.769 19.000 -0.014 0.000 0.806 68 A HN 0.236 nan 8.150 nan 0.000 0.448 69 K N -0.245 120.155 120.400 0.000 0.000 2.228 69 K HA 0.213 4.655 4.320 0.203 0.000 0.202 69 K C 1.984 178.583 176.600 -0.002 0.000 1.051 69 K CA 1.047 57.337 56.287 0.007 0.000 0.960 69 K CB -0.327 32.180 32.500 0.012 0.000 0.743 69 K HN 0.376 nan 8.250 nan 0.000 0.458 70 A N 0.629 123.445 122.820 -0.007 0.000 1.929 70 A HA -0.131 4.311 4.320 0.203 0.000 0.216 70 A C 1.857 179.444 177.584 0.005 0.000 1.176 70 A CA 1.401 53.415 52.037 -0.038 0.000 0.628 70 A CB -0.334 18.669 19.000 0.005 0.000 0.816 70 A HN 0.339 nan 8.150 nan 0.000 0.444 71 E N -0.506 119.736 120.200 0.070 0.000 2.051 71 E HA -0.225 4.247 4.350 0.203 0.000 0.192 71 E C 2.061 178.675 176.600 0.024 0.000 0.991 71 E CA 1.299 57.738 56.400 0.064 0.000 0.799 71 E CB -0.155 29.606 29.700 0.103 0.000 0.748 71 E HN 0.793 nan 8.360 nan 0.000 0.449 72 E N 0.474 120.685 120.200 0.019 0.000 2.058 72 E HA -0.225 4.247 4.350 0.203 0.000 0.194 72 E C 2.122 178.726 176.600 0.008 0.000 0.997 72 E CA 1.018 57.426 56.400 0.013 0.000 0.801 72 E CB 0.008 29.716 29.700 0.014 0.000 0.746 72 E HN 0.144 nan 8.360 nan 0.000 0.450 73 M N 0.607 120.206 119.600 -0.001 0.000 2.099 73 M HA -0.126 4.476 4.480 0.203 0.000 0.262 73 M C 2.096 178.389 176.300 -0.013 0.000 1.067 73 M CA 1.409 56.707 55.300 -0.003 0.000 1.124 73 M CB -0.367 32.221 32.600 -0.020 0.000 1.353 73 M HN 0.219 nan 8.290 nan 0.000 0.410 74 L N 0.288 121.491 121.223 -0.034 0.000 2.201 74 L HA -0.149 4.313 4.340 0.203 0.000 0.212 74 L C 2.537 179.410 176.870 0.006 0.000 1.105 74 L CA 1.290 56.118 54.840 -0.020 0.000 0.775 74 L CB -0.728 41.313 42.059 -0.031 0.000 0.913 74 L HN 0.421 nan 8.230 nan 0.000 0.440 75 S N -0.423 115.280 115.700 0.004 0.000 2.423 75 S HA -0.164 4.428 4.470 0.203 0.000 0.231 75 S C 1.807 176.408 174.600 0.002 0.000 1.014 75 S CA 0.756 58.959 58.200 0.006 0.000 0.965 75 S CB -0.240 62.963 63.200 0.005 0.000 0.785 75 S HN 0.417 nan 8.310 nan 0.000 0.495 76 K N 0.482 120.885 120.400 0.004 0.000 2.418 76 K HA 0.163 4.605 4.320 0.203 0.000 0.195 76 K C 0.490 177.091 176.600 0.001 0.000 1.035 76 K CA 0.185 56.474 56.287 0.003 0.000 1.003 76 K CB 0.057 32.563 32.500 0.010 0.000 0.793 76 K HN 0.392 nan 8.250 nan 0.000 0.494 77 Q N 0.872 120.677 119.800 0.009 0.000 2.373 77 Q HA 0.017 4.479 4.340 0.203 0.000 0.255 77 Q C 0.885 176.872 176.000 -0.022 0.000 0.980 77 Q CA 0.447 56.258 55.803 0.014 0.000 0.882 77 Q CB 1.309 30.076 28.738 0.049 0.000 1.249 77 Q HN 0.154 nan 8.270 nan 0.000 0.438 78 R N 1.698 122.148 120.500 -0.083 0.000 2.062 78 R HA -0.042 4.420 4.340 0.203 0.000 0.226 78 R C 0.086 176.239 176.300 -0.245 0.000 1.125 78 R CA 0.739 56.706 56.100 -0.222 0.000 0.966 78 R CB 0.329 30.389 30.300 -0.400 0.000 0.861 78 R HN 0.566 nan 8.270 nan 0.000 0.433 79 H N 1.338 120.441 119.070 0.055 0.000 2.548 79 H HA 0.114 4.791 4.556 0.203 0.000 0.331 79 H C -0.680 174.706 175.328 0.097 0.000 1.093 79 H CA -0.522 55.569 56.048 0.072 0.000 1.367 79 H CB 0.994 30.807 29.762 0.086 0.000 1.455 79 H HN 0.153 nan 8.280 nan 0.000 0.519 80 D N 1.125 121.664 120.400 0.232 0.000 2.425 80 D HA 0.174 4.936 4.640 0.203 0.000 0.247 80 D C 1.447 177.927 176.300 0.298 0.000 1.147 80 D CA 1.137 55.283 54.000 0.242 0.000 0.879 80 D CB 1.181 42.102 40.800 0.201 0.000 1.179 80 D HN 0.922 nan 8.370 nan 0.000 0.456 81 G N 1.319 110.298 108.800 0.299 0.000 2.195 81 G HA2 -0.180 3.902 3.960 0.203 0.000 0.224 81 G HA3 -0.180 3.902 3.960 0.203 0.000 0.224 81 G C 0.487 175.553 174.900 0.278 0.000 0.990 81 G CA 0.080 45.318 45.100 0.231 0.000 0.639 81 G HN 0.832 nan 8.290 nan 0.000 0.514 82 A N 0.532 123.518 122.820 0.277 0.000 2.524 82 A HA 0.641 5.083 4.320 0.203 0.000 0.250 82 A C 0.144 177.895 177.584 0.280 0.000 1.078 82 A CA 0.969 53.170 52.037 0.274 0.000 0.761 82 A CB -0.418 18.692 19.000 0.183 0.000 1.012 82 A HN 1.775 nan 8.150 nan 0.000 0.500 83 F N 1.191 121.160 119.950 0.032 0.000 2.790 83 F HA 0.857 5.503 4.527 0.198 0.000 0.337 83 F C -1.057 174.734 175.800 -0.014 0.000 1.163 83 F CA -1.510 56.480 58.000 -0.016 0.000 0.997 83 F CB 1.344 40.310 39.000 -0.057 0.000 1.437 83 F HN 0.628 nan 8.300 nan 0.000 0.512 84 L N 0.183 121.318 121.223 -0.146 0.000 2.653 84 L HA 0.663 5.125 4.340 0.203 0.000 0.257 84 L C -2.060 174.864 176.870 0.090 0.000 0.969 84 L CA -0.982 53.739 54.840 -0.199 0.000 0.869 84 L CB 1.758 43.456 42.059 -0.602 0.000 1.439 84 L HN 0.645 nan 8.230 nan 0.000 0.414 85 I N 2.133 122.831 120.570 0.214 0.000 2.377 85 I HA 0.634 4.926 4.170 0.203 0.000 0.293 85 I C -0.153 176.003 176.117 0.065 0.000 0.987 85 I CA -0.256 61.179 61.300 0.225 0.000 1.185 85 I CB 1.688 39.934 38.000 0.410 0.000 1.341 85 I HN 0.928 nan 8.210 nan 0.000 0.455 86 R N 4.156 124.704 120.500 0.080 0.000 2.867 86 R HA 0.663 5.125 4.340 0.203 0.000 0.268 86 R C -1.047 175.313 176.300 0.099 0.000 1.014 86 R CA -0.947 55.149 56.100 -0.007 0.000 0.946 86 R CB 1.909 32.202 30.300 -0.012 0.000 1.208 86 R HN 0.402 nan 8.270 nan 0.000 0.477 87 E N 1.281 121.481 120.200 0.001 0.000 2.130 87 E HA 0.119 4.591 4.350 0.203 0.000 0.284 87 E C -0.646 175.905 176.600 -0.082 0.000 1.018 87 E CA -0.507 55.848 56.400 -0.075 0.000 0.817 87 E CB 1.775 31.431 29.700 -0.074 0.000 1.078 87 E HN 0.461 nan 8.360 nan 0.000 0.396 88 S N 2.369 118.007 115.700 -0.104 0.000 2.568 88 S HA -0.045 4.547 4.470 0.203 0.000 0.282 88 S C 0.839 175.391 174.600 -0.081 0.000 1.338 88 S CA 0.138 58.289 58.200 -0.082 0.000 1.045 88 S CB 0.529 63.682 63.200 -0.079 0.000 0.873 88 S HN 0.516 nan 8.310 nan 0.000 0.516 89 E N 1.426 121.584 120.200 -0.069 0.000 2.340 89 E HA -0.013 4.459 4.350 0.203 0.000 0.198 89 E C 1.960 178.526 176.600 -0.055 0.000 0.961 89 E CA 0.653 57.019 56.400 -0.057 0.000 0.905 89 E CB 0.077 29.746 29.700 -0.051 0.000 0.884 89 E HN 0.789 nan 8.360 nan 0.000 0.491 90 S N 0.577 116.240 115.700 -0.062 0.000 2.436 90 S HA 0.120 4.712 4.470 0.203 0.000 0.228 90 S C 1.045 175.614 174.600 -0.052 0.000 1.014 90 S CA 0.279 58.446 58.200 -0.056 0.000 0.950 90 S CB 0.372 63.534 63.200 -0.063 0.000 0.784 90 S HN 0.122 nan 8.310 nan 0.000 0.504 91 A N 2.161 124.946 122.820 -0.059 0.000 2.815 91 A HA 0.683 5.125 4.320 0.203 0.000 0.318 91 A C -3.159 174.381 177.584 -0.073 0.000 1.186 91 A CA -1.603 50.399 52.037 -0.057 0.000 0.754 91 A CB 0.631 19.599 19.000 -0.055 0.000 1.151 91 A HN 0.215 nan 8.150 nan 0.000 0.452 92 P HA 0.325 nan 4.420 nan 0.000 0.263 92 P C 1.174 178.423 177.300 -0.086 0.000 1.195 92 P CA 1.986 65.042 63.100 -0.073 0.000 0.762 92 P CB 0.909 32.580 31.700 -0.048 0.000 0.799 93 G N 1.923 110.641 108.800 -0.136 0.000 2.195 93 G HA2 -0.154 3.928 3.960 0.203 0.000 0.224 93 G HA3 -0.154 3.928 3.960 0.203 0.000 0.224 93 G C -0.100 174.650 174.900 -0.251 0.000 0.990 93 G CA -0.368 44.641 45.100 -0.151 0.000 0.639 93 G HN 0.492 nan 8.290 nan 0.000 0.514 94 D N -0.230 120.013 120.400 -0.261 0.000 2.326 94 D HA 0.731 5.493 4.640 0.203 0.000 0.248 94 D C -0.028 176.027 176.300 -0.408 0.000 1.001 94 D CA -0.200 53.659 54.000 -0.235 0.000 0.961 94 D CB 1.085 41.842 40.800 -0.072 0.000 1.183 94 D HN 0.066 nan 8.370 nan 0.000 0.502 95 F N -0.150 119.860 119.950 0.100 0.000 2.523 95 F HA 0.534 5.119 4.527 0.097 0.000 0.329 95 F C 0.660 176.483 175.800 0.039 0.000 1.061 95 F CA -0.477 57.572 58.000 0.081 0.000 0.967 95 F CB 1.618 40.684 39.000 0.111 0.000 1.218 95 F HN -0.015 nan 8.300 nan 0.000 0.480 96 S N 1.687 117.527 115.700 0.234 0.000 2.569 96 S HA 0.568 5.160 4.470 0.203 0.000 0.280 96 S C -1.583 173.115 174.600 0.164 0.000 1.111 96 S CA -0.732 57.555 58.200 0.145 0.000 0.887 96 S CB 2.015 65.262 63.200 0.079 0.000 1.095 96 S HN 0.528 nan 8.310 nan 0.000 0.476 97 L N 2.240 123.566 121.223 0.171 0.000 2.313 97 L HA 0.621 5.083 4.340 0.203 0.000 0.283 97 L C -0.993 176.037 176.870 0.266 0.000 1.013 97 L CA -0.225 54.716 54.840 0.168 0.000 0.816 97 L CB 1.523 43.603 42.059 0.035 0.000 1.236 97 L HN 0.644 nan 8.230 nan 0.000 0.419 98 S N 3.738 119.564 115.700 0.210 0.000 2.498 98 S HA 0.671 5.263 4.470 0.203 0.000 0.317 98 S C -0.631 174.040 174.600 0.118 0.000 1.090 98 S CA -0.501 57.789 58.200 0.150 0.000 1.089 98 S CB 1.862 65.157 63.200 0.158 0.000 0.997 98 S HN 0.379 nan 8.310 nan 0.000 0.470 99 V N 3.295 123.268 119.914 0.098 0.000 2.709 99 V HA 0.487 4.729 4.120 0.203 0.000 0.308 99 V C -0.037 176.120 176.094 0.105 0.000 1.062 99 V CA -1.045 61.338 62.300 0.138 0.000 0.901 99 V CB 1.942 33.847 31.823 0.136 0.000 1.003 99 V HN 0.754 nan 8.190 nan 0.000 0.425 100 K N 3.176 123.658 120.400 0.137 0.000 2.249 100 K HA 0.517 4.959 4.320 0.203 0.000 0.280 100 K C -1.642 175.125 176.600 0.279 0.000 1.033 100 K CA -0.245 56.129 56.287 0.144 0.000 0.946 100 K CB 0.725 33.294 32.500 0.115 0.000 1.005 100 K HN 0.679 nan 8.250 nan 0.000 0.469 101 F N 4.045 124.008 119.950 0.022 0.000 3.361 101 F HA 0.233 4.882 4.527 0.204 0.000 0.390 101 F C 0.225 176.033 175.800 0.013 0.000 1.251 101 F CA 0.497 58.513 58.000 0.026 0.000 1.260 101 F CB 0.801 39.817 39.000 0.026 0.000 1.847 101 F HN 0.945 nan 8.300 nan 0.000 0.673 102 G N 4.375 113.046 108.800 -0.216 0.000 2.536 102 G HA2 -0.439 3.643 3.960 0.203 0.000 0.280 102 G HA3 -0.439 3.643 3.960 0.203 0.000 0.280 102 G C 0.455 175.312 174.900 -0.072 0.000 1.152 102 G CA 0.636 45.617 45.100 -0.198 0.000 0.970 102 G HN 0.683 nan 8.290 nan 0.000 0.549 103 N N 1.878 120.547 118.700 -0.050 0.000 2.398 103 N HA 0.197 5.059 4.740 0.203 0.000 0.188 103 N C -0.233 175.277 175.510 -0.000 0.000 1.122 103 N CA 1.032 54.069 53.050 -0.022 0.000 0.866 103 N CB 0.153 38.627 38.487 -0.022 0.000 0.970 103 N HN 0.485 nan 8.380 nan 0.000 0.462 104 D N -0.741 119.670 120.400 0.019 0.000 2.350 104 D HA 0.311 5.073 4.640 0.203 0.000 0.238 104 D C -0.788 175.527 176.300 0.026 0.000 0.989 104 D CA -0.492 53.524 54.000 0.025 0.000 0.921 104 D CB 2.407 43.231 40.800 0.040 0.000 1.297 104 D HN -0.316 nan 8.370 nan 0.000 0.490 105 V N 1.817 121.709 119.914 -0.035 0.000 2.349 105 V HA 0.181 4.423 4.120 0.203 0.000 0.284 105 V C -0.136 175.766 176.094 -0.320 0.000 1.014 105 V CA -0.689 61.541 62.300 -0.116 0.000 0.826 105 V CB 1.311 33.071 31.823 -0.106 0.000 1.009 105 V HN 0.320 nan 8.190 nan 0.000 0.431 106 Q N 4.118 123.767 119.800 -0.252 0.000 2.259 106 Q HA 0.461 4.923 4.340 0.203 0.000 0.249 106 Q C -0.816 174.879 176.000 -0.507 0.000 0.914 106 Q CA -0.456 55.139 55.803 -0.347 0.000 0.904 106 Q CB 1.392 30.019 28.738 -0.185 0.000 1.213 106 Q HN 0.661 nan 8.270 nan 0.000 0.428 107 H N 1.997 120.919 119.070 -0.247 0.000 2.469 107 H HA 0.421 5.098 4.556 0.202 0.000 0.342 107 H C -0.989 174.082 175.328 -0.429 0.000 1.115 107 H CA -0.329 55.615 56.048 -0.174 0.000 1.204 107 H CB 0.760 30.458 29.762 -0.108 0.000 1.492 107 H HN 0.446 nan 8.280 nan 0.000 0.499 108 F N 1.073 121.027 119.950 0.007 0.000 2.551 108 F HA 0.245 4.893 4.527 0.201 0.000 0.316 108 F C 0.386 176.122 175.800 -0.107 0.000 1.089 108 F CA -1.067 56.865 58.000 -0.113 0.000 0.915 108 F CB 1.771 40.655 39.000 -0.194 0.000 1.186 108 F HN 0.240 nan 8.300 nan 0.000 0.456 109 K N 1.895 122.290 120.400 -0.007 0.000 2.227 109 K HA 0.551 4.993 4.320 0.203 0.000 0.280 109 K C -1.306 175.246 176.600 -0.081 0.000 1.041 109 K CA -0.315 55.946 56.287 -0.042 0.000 0.905 109 K CB 1.027 33.472 32.500 -0.092 0.000 1.068 109 K HN 0.458 nan 8.250 nan 0.000 0.470 110 V N 7.025 126.938 119.914 -0.003 0.000 2.389 110 V HA 0.211 4.453 4.120 0.203 0.000 0.264 110 V C 0.212 176.293 176.094 -0.021 0.000 1.049 110 V CA -0.503 61.805 62.300 0.014 0.000 0.932 110 V CB -0.043 31.873 31.823 0.155 0.000 1.011 110 V HN 0.641 nan 8.190 nan 0.000 0.475 111 L N 5.341 126.393 121.223 -0.285 0.000 2.439 111 L HA 0.653 5.115 4.340 0.203 0.000 0.259 111 L C 0.397 177.099 176.870 -0.281 0.000 1.129 111 L CA -0.413 54.125 54.840 -0.504 0.000 0.803 111 L CB 0.697 42.004 42.059 -1.254 0.000 1.161 111 L HN 0.511 nan 8.230 nan 0.000 0.462 112 R N 0.683 121.124 120.500 -0.097 0.000 2.515 112 R HA 0.236 4.698 4.340 0.203 0.000 0.291 112 R C -1.488 174.943 176.300 0.217 0.000 1.046 112 R CA -0.661 55.489 56.100 0.083 0.000 0.914 112 R CB 1.529 31.808 30.300 -0.035 0.000 1.191 112 R HN 0.802 nan 8.270 nan 0.000 0.435 113 D N 2.221 122.810 120.400 0.315 0.000 2.433 113 D HA 0.121 4.883 4.640 0.203 0.000 0.255 113 D C 1.194 177.531 176.300 0.061 0.000 1.226 113 D CA -0.301 53.815 54.000 0.193 0.000 1.015 113 D CB 0.343 41.184 40.800 0.069 0.000 1.091 113 D HN 0.507 nan 8.370 nan 0.000 0.527 114 G N -1.283 107.537 108.800 0.033 0.000 2.470 114 G HA2 -0.030 4.052 3.960 0.203 0.000 0.220 114 G HA3 -0.030 4.052 3.960 0.203 0.000 0.220 114 G C 1.189 176.086 174.900 -0.006 0.000 1.121 114 G CA 0.700 45.806 45.100 0.010 0.000 0.766 114 G HN 0.650 nan 8.290 nan 0.000 0.553 115 A N -0.494 122.317 122.820 -0.016 0.000 2.275 115 A HA 0.500 4.942 4.320 0.203 0.000 0.212 115 A C 1.949 179.513 177.584 -0.033 0.000 1.201 115 A CA 1.128 53.150 52.037 -0.024 0.000 0.843 115 A CB -0.322 18.657 19.000 -0.034 0.000 0.873 115 A HN 1.476 nan 8.150 nan 0.000 0.492 116 G N -0.267 108.505 108.800 -0.047 0.000 2.143 116 G HA2 -0.255 3.827 3.960 0.203 0.000 0.249 116 G HA3 -0.255 3.827 3.960 0.203 0.000 0.249 116 G C 0.116 174.896 174.900 -0.198 0.000 0.981 116 G CA 0.450 45.484 45.100 -0.110 0.000 0.665 116 G HN 0.568 nan 8.290 nan 0.000 0.528 117 K N -0.073 120.272 120.400 -0.091 0.000 2.205 117 K HA 0.492 4.934 4.320 0.203 0.000 0.279 117 K C -0.258 176.396 176.600 0.090 0.000 1.027 117 K CA -0.451 55.825 56.287 -0.017 0.000 0.932 117 K CB 0.832 33.340 32.500 0.014 0.000 1.032 117 K HN 0.256 nan 8.250 nan 0.000 0.466 118 Y N 2.332 122.815 120.300 0.306 0.000 2.301 118 Y HA 0.360 4.997 4.550 0.146 0.000 0.325 118 Y C 0.231 176.474 175.900 0.572 0.000 1.203 118 Y CA -0.414 57.902 58.100 0.359 0.000 1.255 118 Y CB 0.648 39.250 38.460 0.236 0.000 1.232 118 Y HN 0.516 nan 8.280 nan 0.000 0.501 119 F N -1.176 118.990 119.950 0.360 0.000 2.713 119 F HA 0.582 5.229 4.527 0.200 0.000 0.311 119 F C -1.306 174.581 175.800 0.144 0.000 1.141 119 F CA -1.128 57.055 58.000 0.306 0.000 0.939 119 F CB 1.029 40.126 39.000 0.161 0.000 1.325 119 F HN 0.284 nan 8.300 nan 0.000 0.453 120 L N -0.964 120.379 121.223 0.200 0.000 2.624 120 L HA 0.323 4.785 4.340 0.203 0.000 0.222 120 L C 0.454 177.050 176.870 -0.456 0.000 1.046 120 L CA 0.252 54.905 54.840 -0.310 0.000 0.872 120 L CB 0.467 42.245 42.059 -0.467 0.000 1.190 120 L HN 0.810 nan 8.230 nan 0.000 0.487 121 W N -1.134 120.391 121.300 0.376 0.000 4.456 121 W HA 0.231 5.017 4.660 0.209 0.000 0.177 121 W C 1.728 178.448 176.519 0.334 0.000 3.318 121 W CA 0.556 58.090 57.345 0.314 0.000 1.450 121 W CB -0.263 29.330 29.460 0.221 0.000 2.047 121 W HN -0.279 nan 8.180 nan 0.000 0.394 122 V N -2.022 118.162 119.914 0.450 0.000 3.090 122 V HA 0.296 4.538 4.120 0.203 0.000 0.237 122 V C 0.460 176.530 176.094 -0.038 0.000 1.209 122 V CA -0.108 62.280 62.300 0.146 0.000 1.209 122 V CB -0.748 31.135 31.823 0.100 0.000 0.971 122 V HN -0.085 nan 8.190 nan 0.000 0.477 123 V N 3.964 123.871 119.914 -0.012 0.000 2.529 123 V HA 0.252 4.494 4.120 0.203 0.000 0.292 123 V C 0.316 176.073 176.094 -0.561 0.000 1.028 123 V CA 0.051 62.159 62.300 -0.319 0.000 1.074 123 V CB 0.166 31.748 31.823 -0.401 0.000 0.958 123 V HN 0.430 nan 8.190 nan 0.000 0.481 124 K N 4.646 124.643 120.400 -0.671 0.000 2.110 124 K HA 0.640 5.082 4.320 0.203 0.000 0.263 124 K C -0.909 175.176 176.600 -0.859 0.000 0.975 124 K CA -0.210 55.744 56.287 -0.555 0.000 0.895 124 K CB 1.529 33.824 32.500 -0.342 0.000 1.060 124 K HN 0.451 nan 8.250 nan 0.000 0.448 125 F N 0.516 120.502 119.950 0.059 0.000 2.565 125 F HA 0.319 4.965 4.527 0.198 0.000 0.313 125 F C 1.344 177.229 175.800 0.140 0.000 1.091 125 F CA -0.915 57.123 58.000 0.063 0.000 0.915 125 F CB 1.292 40.334 39.000 0.070 0.000 1.208 125 F HN 0.359 nan 8.300 nan 0.000 0.453 126 N N 0.416 119.282 118.700 0.277 0.000 2.512 126 N HA -0.040 4.822 4.740 0.203 0.000 0.183 126 N C -0.010 175.696 175.510 0.325 0.000 1.073 126 N CA 0.604 53.788 53.050 0.225 0.000 0.911 126 N CB 0.211 38.782 38.487 0.139 0.000 0.964 126 N HN 0.636 nan 8.380 nan 0.000 0.447 127 S N -1.721 114.202 115.700 0.373 0.000 2.596 127 S HA 0.393 4.985 4.470 0.203 0.000 0.270 127 S C 0.690 175.306 174.600 0.027 0.000 1.155 127 S CA -0.811 57.557 58.200 0.281 0.000 0.827 127 S CB 0.907 64.204 63.200 0.162 0.000 1.130 127 S HN -0.078 nan 8.310 nan 0.000 0.467 128 L N 1.298 122.332 121.223 -0.315 0.000 2.093 128 L HA -0.017 4.445 4.340 0.203 0.000 0.208 128 L C 2.634 179.367 176.870 -0.229 0.000 1.085 128 L CA 1.476 56.047 54.840 -0.449 0.000 0.755 128 L CB -0.646 41.106 42.059 -0.511 0.000 0.904 128 L HN 0.880 nan 8.230 nan 0.000 0.435 129 N N -0.075 118.628 118.700 0.005 0.000 2.120 129 N HA -0.223 4.639 4.740 0.203 0.000 0.188 129 N C 1.700 177.177 175.510 -0.055 0.000 1.024 129 N CA 1.187 54.298 53.050 0.101 0.000 0.852 129 N CB 0.167 38.785 38.487 0.219 0.000 1.003 129 N HN 0.361 nan 8.380 nan 0.000 0.424 130 E N 0.406 120.582 120.200 -0.041 0.000 2.152 130 E HA -0.133 4.339 4.350 0.203 0.000 0.192 130 E C 2.020 178.405 176.600 -0.358 0.000 0.983 130 E CA 0.379 56.751 56.400 -0.046 0.000 0.818 130 E CB 0.042 29.823 29.700 0.135 0.000 0.758 130 E HN 0.381 nan 8.360 nan 0.000 0.467 131 L N 0.542 121.404 121.223 -0.601 0.000 2.027 131 L HA -0.165 4.297 4.340 0.203 0.000 0.206 131 L C 2.260 178.775 176.870 -0.592 0.000 1.074 131 L CA 0.984 55.177 54.840 -1.079 0.000 0.745 131 L CB -0.083 41.586 42.059 -0.649 0.000 0.898 131 L HN -0.018 nan 8.230 nan 0.000 0.433 132 V N 0.250 119.842 119.914 -0.538 0.000 2.261 132 V HA -0.310 3.932 4.120 0.203 0.000 0.246 132 V C 2.203 178.038 176.094 -0.432 0.000 1.047 132 V CA 2.169 64.098 62.300 -0.618 0.000 1.015 132 V CB -0.691 30.508 31.823 -1.040 0.000 0.642 132 V HN 0.512 nan 8.190 nan 0.000 0.446 133 D N -1.231 118.997 120.400 -0.287 0.000 2.149 133 D HA -0.207 4.555 4.640 0.203 0.000 0.198 133 D C 1.895 178.134 176.300 -0.102 0.000 0.990 133 D CA 1.564 55.482 54.000 -0.137 0.000 0.839 133 D CB -0.334 40.446 40.800 -0.034 0.000 0.948 133 D HN 0.605 nan 8.370 nan 0.000 0.460 134 Y N 1.127 121.260 120.300 -0.279 0.000 2.145 134 Y HA -0.203 4.469 4.550 0.204 0.000 0.286 134 Y C 2.037 177.746 175.900 -0.317 0.000 1.145 134 Y CA 1.602 59.541 58.100 -0.268 0.000 1.148 134 Y CB -0.277 37.986 38.460 -0.327 0.000 0.981 134 Y HN 0.126 nan 8.280 nan 0.000 0.507 135 H N 0.443 119.406 119.070 -0.178 0.000 2.562 135 H HA 0.088 4.765 4.556 0.201 0.000 0.272 135 H C 1.670 176.833 175.328 -0.276 0.000 1.019 135 H CA 0.688 56.572 56.048 -0.274 0.000 1.160 135 H CB 0.061 29.633 29.762 -0.317 0.000 1.334 135 H HN 0.476 nan 8.280 nan 0.000 0.611 136 R N -0.601 119.802 120.500 -0.162 0.000 2.240 136 R HA 0.069 4.531 4.340 0.203 0.000 0.203 136 R C 1.073 177.353 176.300 -0.033 0.000 1.011 136 R CA 0.562 56.597 56.100 -0.109 0.000 1.007 136 R CB 0.599 30.833 30.300 -0.109 0.000 0.911 136 R HN -0.004 nan 8.270 nan 0.000 0.468 137 S N -0.967 114.689 115.700 -0.073 0.000 2.787 137 S HA 0.141 4.733 4.470 0.203 0.000 0.255 137 S C -0.245 174.370 174.600 0.025 0.000 1.051 137 S CA -0.199 57.944 58.200 -0.094 0.000 1.124 137 S CB 1.689 64.783 63.200 -0.176 0.000 1.104 137 S HN 0.031 nan 8.310 nan 0.000 0.623 138 T N 1.757 116.276 114.554 -0.058 0.000 2.881 138 T HA 0.379 4.851 4.350 0.203 0.000 0.290 138 T C -0.370 174.299 174.700 -0.052 0.000 1.000 138 T CA -0.366 61.652 62.100 -0.136 0.000 0.978 138 T CB 1.842 70.294 68.868 -0.692 0.000 0.997 138 T HN 0.054 nan 8.240 nan 0.000 0.443 139 S N 1.680 117.249 115.700 -0.218 0.000 2.558 139 S HA 0.032 4.624 4.470 0.203 0.000 0.293 139 S C 1.734 176.247 174.600 -0.145 0.000 1.292 139 S CA -0.413 57.526 58.200 -0.435 0.000 1.063 139 S CB 0.112 62.972 63.200 -0.567 0.000 0.831 139 S HN 0.616 nan 8.310 nan 0.000 0.499 140 V N 2.813 122.542 119.914 -0.308 0.000 3.041 140 V HA 0.187 4.429 4.120 0.203 0.000 0.260 140 V C 1.000 177.054 176.094 -0.067 0.000 1.105 140 V CA 0.873 62.891 62.300 -0.470 0.000 1.125 140 V CB -0.795 30.424 31.823 -1.008 0.000 0.730 140 V HN 0.641 nan 8.190 nan 0.000 0.479 141 S N -0.628 115.014 115.700 -0.096 0.000 2.568 141 S HA 0.547 5.139 4.470 0.203 0.000 0.302 141 S C 0.791 175.215 174.600 -0.295 0.000 1.082 141 S CA -0.762 57.458 58.200 0.034 0.000 1.009 141 S CB 2.035 65.245 63.200 0.016 0.000 1.069 141 S HN 0.400 nan 8.310 nan 0.000 0.500 142 R N 1.820 122.049 120.500 -0.452 0.000 2.112 142 R HA 0.151 4.613 4.340 0.203 0.000 0.216 142 R C 1.313 177.464 176.300 -0.248 0.000 1.080 142 R CA 0.560 56.380 56.100 -0.467 0.000 0.996 142 R CB -0.187 29.739 30.300 -0.624 0.000 0.902 142 R HN 0.566 nan 8.270 nan 0.000 0.449 143 N N 0.791 119.389 118.700 -0.170 0.000 2.354 143 N HA -0.044 4.818 4.740 0.203 0.000 0.179 143 N C 0.172 175.632 175.510 -0.083 0.000 1.021 143 N CA 0.966 53.959 53.050 -0.095 0.000 0.887 143 N CB 0.330 38.790 38.487 -0.046 0.000 0.974 143 N HN 0.308 nan 8.380 nan 0.000 0.437 144 Q N -0.254 119.469 119.800 -0.129 0.000 2.451 144 Q HA 0.341 4.803 4.340 0.203 0.000 0.281 144 Q C -0.947 174.889 176.000 -0.274 0.000 1.099 144 Q CA -0.753 54.963 55.803 -0.145 0.000 0.806 144 Q CB 1.784 30.421 28.738 -0.169 0.000 1.419 144 Q HN -0.093 nan 8.270 nan 0.000 0.427 145 Q N 1.810 121.464 119.800 -0.244 0.000 2.503 145 Q HA 0.394 4.856 4.340 0.203 0.000 0.227 145 Q C -0.905 174.732 176.000 -0.605 0.000 1.109 145 Q CA 0.175 55.722 55.803 -0.426 0.000 0.922 145 Q CB 0.101 28.727 28.738 -0.187 0.000 1.249 145 Q HN 0.490 nan 8.270 nan 0.000 0.530 146 I N 2.687 122.762 120.570 -0.825 0.000 2.382 146 I HA 0.380 4.672 4.170 0.203 0.000 0.286 146 I C -0.468 175.243 176.117 -0.676 0.000 1.002 146 I CA -0.679 60.190 61.300 -0.720 0.000 1.135 146 I CB 0.706 38.239 38.000 -0.778 0.000 1.288 146 I HN 0.220 nan 8.210 nan 0.000 0.448 147 F N 5.836 125.723 119.950 -0.106 0.000 2.436 147 F HA 0.476 5.125 4.527 0.202 0.000 0.340 147 F C 0.221 175.937 175.800 -0.141 0.000 1.113 147 F CA -0.826 57.099 58.000 -0.126 0.000 1.022 147 F CB 1.294 40.245 39.000 -0.081 0.000 1.128 147 F HN 0.173 nan 8.300 nan 0.000 0.466 148 L N 4.993 126.151 121.223 -0.109 0.000 2.410 148 L HA 0.446 4.907 4.340 0.203 0.000 0.273 148 L C 0.010 176.831 176.870 -0.083 0.000 1.152 148 L CA -0.224 54.420 54.840 -0.326 0.000 0.855 148 L CB 0.479 41.928 42.059 -1.016 0.000 1.129 148 L HN 0.717 nan 8.230 nan 0.000 0.463 149 R N 0.859 121.472 120.500 0.188 0.000 2.621 149 R HA 0.427 4.889 4.340 0.203 0.000 0.284 149 R C -1.379 175.197 176.300 0.459 0.000 0.998 149 R CA -1.064 55.200 56.100 0.274 0.000 0.895 149 R CB 1.548 31.935 30.300 0.145 0.000 1.195 149 R HN 0.335 nan 8.270 nan 0.000 0.450 150 D N 3.235 123.871 120.400 0.392 0.000 2.548 150 D HA 0.017 4.779 4.640 0.203 0.000 0.231 150 D C 0.741 177.149 176.300 0.180 0.000 1.142 150 D CA 0.309 54.467 54.000 0.263 0.000 0.866 150 D CB 0.509 41.449 40.800 0.234 0.000 1.190 150 D HN 0.511 nan 8.370 nan 0.000 0.469 151 I N -1.450 119.185 120.570 0.109 0.000 2.754 151 I HA 0.045 4.337 4.170 0.203 0.000 0.285 151 I C 0.618 176.820 176.117 0.141 0.000 1.166 151 I CA -0.067 61.308 61.300 0.126 0.000 1.417 151 I CB 0.403 38.478 38.000 0.125 0.000 1.382 151 I HN 0.045 nan 8.210 nan 0.000 0.588 152 E N 5.758 126.045 120.200 0.145 0.000 2.003 152 E HA 0.082 4.554 4.350 0.203 0.000 0.279 152 E C -0.544 176.116 176.600 0.100 0.000 1.132 152 E CA -0.376 56.102 56.400 0.131 0.000 0.888 152 E CB 0.668 30.453 29.700 0.142 0.000 1.056 152 E HN 0.561 nan 8.360 nan 0.000 0.399 153 Q N 1.310 121.163 119.800 0.088 0.000 2.257 153 Q HA 0.433 4.895 4.340 0.203 0.000 0.262 153 Q C -0.584 175.445 176.000 0.049 0.000 0.997 153 Q CA -0.952 54.891 55.803 0.067 0.000 0.873 153 Q CB 1.599 30.371 28.738 0.056 0.000 1.312 153 Q HN 0.116 nan 8.270 nan 0.000 0.450 154 V N 3.634 123.569 119.914 0.036 0.000 2.435 154 V HA 0.377 4.619 4.120 0.203 0.000 0.290 154 V C -1.353 174.750 176.094 0.015 0.000 1.030 154 V CA -1.144 61.171 62.300 0.026 0.000 0.881 154 V CB 1.046 32.884 31.823 0.024 0.000 0.983 154 V HN 0.901 nan 8.190 nan 0.000 0.445 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.101 63.100 0.002 0.000 0.800 155 P CB 0.000 31.702 31.700 0.003 0.000 0.726