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 3imd_1_B 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 0.000 176.238 176.300 -0.103 0.000 1.140 55 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 55 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 56 K N 3.700 124.015 120.400 -0.141 0.000 2.259 56 K HA 0.724 5.054 4.320 0.016 0.000 0.252 56 K C -2.446 173.983 176.600 -0.285 0.000 0.936 56 K CA -1.454 54.735 56.287 -0.164 0.000 0.810 56 K CB 2.139 34.569 32.500 -0.116 0.000 1.143 56 K HN 0.085 nan 8.250 nan 0.000 0.427 57 P HA 0.091 nan 4.420 nan 0.000 0.274 57 P C -0.908 176.147 177.300 -0.409 0.000 1.231 57 P CA -0.260 62.631 63.100 -0.350 0.000 0.790 57 P CB 0.579 32.141 31.700 -0.231 0.000 0.951 58 H N 2.767 121.590 119.070 -0.412 0.000 2.819 58 H HA 0.077 4.642 4.556 0.015 0.000 0.303 58 H C -1.242 173.760 175.328 -0.543 0.000 1.058 58 H CA -1.289 54.363 56.048 -0.661 0.000 1.471 58 H CB 0.472 29.389 29.762 -1.409 0.000 1.480 58 H HN 0.356 nan 8.280 nan 0.000 0.517 59 P HA -0.042 nan 4.420 nan 0.000 0.249 59 P C 0.807 178.148 177.300 0.068 0.000 1.241 59 P CA 0.543 63.602 63.100 -0.069 0.000 0.781 59 P CB -0.039 31.677 31.700 0.027 0.000 1.088 60 W N -2.656 118.689 121.300 0.075 0.000 2.998 60 W HA 0.348 5.020 4.660 0.019 0.000 0.336 60 W C -0.513 176.175 176.519 0.283 0.000 1.112 60 W CA -0.612 56.750 57.345 0.028 0.000 1.682 60 W CB -0.594 28.645 29.460 -0.368 0.000 1.065 60 W HN -0.232 nan 8.180 nan 0.000 0.570 61 F N 1.990 122.033 119.950 0.154 0.000 2.371 61 F HA 0.346 4.876 4.527 0.005 0.000 0.363 61 F C -0.005 175.873 175.800 0.129 0.000 1.122 61 F CA -0.953 57.175 58.000 0.213 0.000 1.129 61 F CB 0.520 39.491 39.000 -0.049 0.000 1.173 61 F HN -0.295 nan 8.300 nan 0.000 0.489 62 F N 3.658 123.451 119.950 -0.261 0.000 2.695 62 F HA 0.336 4.873 4.527 0.018 0.000 0.303 62 F C 1.464 177.103 175.800 -0.268 0.000 1.091 62 F CA 0.384 58.276 58.000 -0.180 0.000 1.300 62 F CB -0.260 38.681 39.000 -0.099 0.000 1.071 62 F HN 0.732 nan 8.300 nan 0.000 0.578 63 G N 0.756 109.235 108.800 -0.536 0.000 2.547 63 G HA2 -0.373 3.597 3.960 0.016 0.000 0.271 63 G HA3 -0.373 3.597 3.960 0.016 0.000 0.271 63 G C 0.284 175.107 174.900 -0.128 0.000 1.209 63 G CA -0.194 44.721 45.100 -0.308 0.000 0.959 63 G HN 0.237 nan 8.290 nan 0.000 0.563 64 K N 0.440 120.829 120.400 -0.018 0.000 2.111 64 K HA 0.469 4.798 4.320 0.016 0.000 0.249 64 K C -0.618 175.987 176.600 0.008 0.000 1.157 64 K CA -0.404 55.878 56.287 -0.009 0.000 1.048 64 K CB -0.414 32.088 32.500 0.004 0.000 1.498 64 K HN 0.380 nan 8.250 nan 0.000 0.344 65 I N 4.994 125.570 120.570 0.010 0.000 2.404 65 I HA 0.308 4.488 4.170 0.016 0.000 0.293 65 I C -2.351 173.766 176.117 -0.000 0.000 0.992 65 I CA -2.686 58.632 61.300 0.030 0.000 1.149 65 I CB 1.648 39.698 38.000 0.084 0.000 1.315 65 I HN 0.418 nan 8.210 nan 0.000 0.446 66 P HA 0.113 nan 4.420 nan 0.000 0.268 66 P C 0.414 177.694 177.300 -0.032 0.000 1.208 66 P CA -0.089 62.997 63.100 -0.023 0.000 0.777 66 P CB 0.503 32.193 31.700 -0.018 0.000 0.875 67 R N 2.756 123.217 120.500 -0.065 0.000 2.103 67 R HA -0.232 4.118 4.340 0.016 0.000 0.242 67 R C 1.768 178.038 176.300 -0.050 0.000 1.142 67 R CA 2.121 58.156 56.100 -0.110 0.000 0.960 67 R CB -0.803 29.361 30.300 -0.227 0.000 0.858 67 R HN 0.559 nan 8.270 nan 0.000 0.439 68 A N 0.897 123.692 122.820 -0.042 0.000 1.930 68 A HA -0.098 4.232 4.320 0.016 0.000 0.217 68 A C 1.939 179.523 177.584 -0.000 0.000 1.175 68 A CA 1.120 53.148 52.037 -0.014 0.000 0.627 68 A CB -0.236 18.753 19.000 -0.020 0.000 0.815 68 A HN 0.160 nan 8.150 nan 0.000 0.443 69 K N -0.169 120.228 120.400 -0.005 0.000 2.155 69 K HA 0.045 4.375 4.320 0.016 0.000 0.203 69 K C 2.192 178.778 176.600 -0.024 0.000 1.052 69 K CA 1.122 57.407 56.287 -0.003 0.000 0.948 69 K CB -0.489 32.016 32.500 0.008 0.000 0.728 69 K HN 0.445 nan 8.250 nan 0.000 0.448 70 A N 1.469 124.274 122.820 -0.025 0.000 1.930 70 A HA -0.149 4.181 4.320 0.016 0.000 0.217 70 A C 1.976 179.544 177.584 -0.027 0.000 1.175 70 A CA 1.294 53.294 52.037 -0.063 0.000 0.627 70 A CB -0.251 18.754 19.000 0.008 0.000 0.815 70 A HN 0.331 nan 8.150 nan 0.000 0.443 71 E N -0.562 119.663 120.200 0.043 0.000 2.106 71 E HA -0.198 4.162 4.350 0.016 0.000 0.192 71 E C 2.044 178.645 176.600 0.002 0.000 0.984 71 E CA 1.076 57.501 56.400 0.042 0.000 0.806 71 E CB -0.160 29.592 29.700 0.087 0.000 0.750 71 E HN 0.826 nan 8.360 nan 0.000 0.458 72 E N 1.189 121.387 120.200 -0.002 0.000 2.058 72 E HA -0.254 4.106 4.350 0.016 0.000 0.194 72 E C 2.267 178.859 176.600 -0.015 0.000 0.997 72 E CA 1.707 58.103 56.400 -0.006 0.000 0.801 72 E CB -0.083 29.617 29.700 -0.001 0.000 0.746 72 E HN 0.234 nan 8.360 nan 0.000 0.450 73 M N -0.146 119.435 119.600 -0.032 0.000 2.200 73 M HA -0.041 4.449 4.480 0.016 0.000 0.265 73 M C 1.844 178.115 176.300 -0.049 0.000 1.066 73 M CA 1.475 56.751 55.300 -0.039 0.000 1.127 73 M CB -0.157 32.409 32.600 -0.057 0.000 1.379 73 M HN 0.073 nan 8.290 nan 0.000 0.420 74 L N 0.763 121.946 121.223 -0.066 0.000 2.291 74 L HA -0.032 4.318 4.340 0.016 0.000 0.214 74 L C 2.636 179.490 176.870 -0.027 0.000 1.120 74 L CA 1.042 55.851 54.840 -0.050 0.000 0.799 74 L CB -0.687 41.335 42.059 -0.061 0.000 0.925 74 L HN 0.624 nan 8.230 nan 0.000 0.446 75 S N -0.740 114.946 115.700 -0.024 0.000 2.481 75 S HA -0.121 4.359 4.470 0.016 0.000 0.231 75 S C 1.731 176.315 174.600 -0.026 0.000 0.996 75 S CA 0.556 58.743 58.200 -0.022 0.000 0.942 75 S CB -0.181 63.009 63.200 -0.016 0.000 0.768 75 S HN 0.413 nan 8.310 nan 0.000 0.520 76 K N 0.444 120.831 120.400 -0.021 0.000 2.400 76 K HA 0.182 4.512 4.320 0.016 0.000 0.194 76 K C 0.313 176.898 176.600 -0.026 0.000 1.033 76 K CA 0.129 56.404 56.287 -0.020 0.000 1.021 76 K CB 0.109 32.604 32.500 -0.008 0.000 0.808 76 K HN 0.381 nan 8.250 nan 0.000 0.505 77 Q N 0.860 120.646 119.800 -0.023 0.000 2.314 77 Q HA 0.107 4.457 4.340 0.016 0.000 0.258 77 Q C 0.768 176.723 176.000 -0.076 0.000 0.954 77 Q CA 0.392 56.181 55.803 -0.023 0.000 0.890 77 Q CB 1.261 30.007 28.738 0.014 0.000 1.210 77 Q HN 0.142 nan 8.270 nan 0.000 0.410 78 R N 0.682 121.082 120.500 -0.167 0.000 2.127 78 R HA 0.025 4.375 4.340 0.016 0.000 0.217 78 R C 0.257 176.318 176.300 -0.398 0.000 1.074 78 R CA 0.655 56.552 56.100 -0.338 0.000 0.991 78 R CB 0.295 30.279 30.300 -0.527 0.000 0.895 78 R HN 0.538 nan 8.270 nan 0.000 0.450 79 H N 0.985 120.077 119.070 0.037 0.000 2.458 79 H HA 0.163 4.729 4.556 0.016 0.000 0.330 79 H C -0.598 174.776 175.328 0.076 0.000 1.111 79 H CA -0.804 55.276 56.048 0.054 0.000 1.245 79 H CB 1.000 30.804 29.762 0.070 0.000 1.456 79 H HN -0.058 nan 8.280 nan 0.000 0.488 80 D N 1.040 121.561 120.400 0.202 0.000 2.425 80 D HA 0.209 4.859 4.640 0.016 0.000 0.247 80 D C 1.486 177.932 176.300 0.243 0.000 1.147 80 D CA 1.238 55.363 54.000 0.209 0.000 0.879 80 D CB 1.063 42.005 40.800 0.237 0.000 1.179 80 D HN 0.931 nan 8.370 nan 0.000 0.456 81 G N 1.185 110.124 108.800 0.232 0.000 2.238 81 G HA2 -0.168 3.801 3.960 0.016 0.000 0.217 81 G HA3 -0.168 3.801 3.960 0.016 0.000 0.217 81 G C 0.499 175.562 174.900 0.272 0.000 0.996 81 G CA 0.048 45.270 45.100 0.203 0.000 0.632 81 G HN 0.847 nan 8.290 nan 0.000 0.503 82 A N 0.625 123.601 122.820 0.261 0.000 2.548 82 A HA 0.616 4.946 4.320 0.016 0.000 0.247 82 A C 0.125 177.876 177.584 0.278 0.000 1.067 82 A CA 1.078 53.272 52.037 0.260 0.000 0.757 82 A CB -0.502 18.595 19.000 0.162 0.000 0.996 82 A HN 1.814 nan 8.150 nan 0.000 0.504 83 F N 1.054 121.032 119.950 0.047 0.000 2.706 83 F HA 0.845 5.382 4.527 0.017 0.000 0.328 83 F C -1.108 174.715 175.800 0.038 0.000 1.123 83 F CA -1.515 56.490 58.000 0.009 0.000 0.978 83 F CB 1.379 40.361 39.000 -0.029 0.000 1.404 83 F HN 0.646 nan 8.300 nan 0.000 0.497 84 L N 0.303 121.490 121.223 -0.060 0.000 2.653 84 L HA 0.668 5.018 4.340 0.016 0.000 0.257 84 L C -2.081 174.890 176.870 0.168 0.000 0.969 84 L CA -0.926 53.873 54.840 -0.068 0.000 0.869 84 L CB 1.808 43.640 42.059 -0.378 0.000 1.439 84 L HN 0.650 nan 8.230 nan 0.000 0.414 85 I N 2.267 123.014 120.570 0.296 0.000 2.377 85 I HA 0.638 4.818 4.170 0.016 0.000 0.293 85 I C -0.083 176.106 176.117 0.120 0.000 0.987 85 I CA -0.235 61.235 61.300 0.283 0.000 1.185 85 I CB 1.673 39.951 38.000 0.463 0.000 1.341 85 I HN 0.937 nan 8.210 nan 0.000 0.455 86 R N 4.054 124.616 120.500 0.104 0.000 2.867 86 R HA 0.666 5.016 4.340 0.016 0.000 0.268 86 R C -1.089 175.264 176.300 0.088 0.000 1.014 86 R CA -0.955 55.141 56.100 -0.006 0.000 0.946 86 R CB 1.848 32.150 30.300 0.004 0.000 1.208 86 R HN 0.398 nan 8.270 nan 0.000 0.477 87 E N 1.292 121.479 120.200 -0.021 0.000 2.081 87 E HA 0.113 4.473 4.350 0.016 0.000 0.281 87 E C -0.703 175.840 176.600 -0.095 0.000 0.986 87 E CA -0.532 55.809 56.400 -0.100 0.000 0.796 87 E CB 1.748 31.389 29.700 -0.098 0.000 1.085 87 E HN 0.485 nan 8.360 nan 0.000 0.398 88 S N 2.680 118.315 115.700 -0.109 0.000 2.558 88 S HA -0.075 4.405 4.470 0.016 0.000 0.293 88 S C 0.912 175.462 174.600 -0.083 0.000 1.292 88 S CA 0.227 58.378 58.200 -0.082 0.000 1.063 88 S CB 0.455 63.609 63.200 -0.077 0.000 0.831 88 S HN 0.502 nan 8.310 nan 0.000 0.499 89 E N 2.201 122.361 120.200 -0.066 0.000 2.216 89 E HA -0.040 4.319 4.350 0.016 0.000 0.192 89 E C 2.093 178.660 176.600 -0.055 0.000 0.973 89 E CA 0.862 57.229 56.400 -0.056 0.000 0.851 89 E CB -0.025 29.647 29.700 -0.047 0.000 0.804 89 E HN 0.849 nan 8.360 nan 0.000 0.477 90 S N 0.723 116.387 115.700 -0.061 0.000 2.428 90 S HA 0.078 4.558 4.470 0.016 0.000 0.230 90 S C 1.154 175.722 174.600 -0.054 0.000 1.014 90 S CA 0.405 58.571 58.200 -0.057 0.000 0.957 90 S CB 0.285 63.446 63.200 -0.064 0.000 0.784 90 S HN 0.137 nan 8.310 nan 0.000 0.499 91 A N 2.254 125.038 122.820 -0.061 0.000 2.893 91 A HA 0.680 5.010 4.320 0.016 0.000 0.333 91 A C -3.115 174.422 177.584 -0.078 0.000 1.152 91 A CA -1.651 50.350 52.037 -0.060 0.000 0.782 91 A CB 0.528 19.494 19.000 -0.057 0.000 1.108 91 A HN 0.215 nan 8.150 nan 0.000 0.469 92 P HA 0.315 nan 4.420 nan 0.000 0.263 92 P C 1.189 178.431 177.300 -0.097 0.000 1.195 92 P CA 2.005 65.056 63.100 -0.083 0.000 0.762 92 P CB 0.914 32.582 31.700 -0.054 0.000 0.799 93 G N 1.856 110.563 108.800 -0.155 0.000 2.213 93 G HA2 -0.165 3.805 3.960 0.016 0.000 0.226 93 G HA3 -0.165 3.805 3.960 0.016 0.000 0.226 93 G C -0.132 174.616 174.900 -0.253 0.000 0.992 93 G CA -0.335 44.666 45.100 -0.165 0.000 0.632 93 G HN 0.504 nan 8.290 nan 0.000 0.511 94 D N -0.100 120.146 120.400 -0.258 0.000 2.228 94 D HA 0.714 5.364 4.640 0.016 0.000 0.247 94 D C -0.019 176.078 176.300 -0.339 0.000 0.995 94 D CA -0.227 53.656 54.000 -0.195 0.000 0.903 94 D CB 0.964 41.724 40.800 -0.066 0.000 1.205 94 D HN 0.070 nan 8.370 nan 0.000 0.459 95 F N 0.051 120.068 119.950 0.111 0.000 2.483 95 F HA 0.564 5.099 4.527 0.012 0.000 0.329 95 F C 0.693 176.531 175.800 0.063 0.000 1.064 95 F CA -0.471 57.594 58.000 0.108 0.000 0.986 95 F CB 1.543 40.642 39.000 0.165 0.000 1.218 95 F HN 0.004 nan 8.300 nan 0.000 0.484 96 S N 1.752 117.603 115.700 0.252 0.000 2.549 96 S HA 0.633 5.112 4.470 0.016 0.000 0.280 96 S C -1.743 172.966 174.600 0.183 0.000 1.109 96 S CA -0.581 57.719 58.200 0.165 0.000 0.905 96 S CB 2.114 65.376 63.200 0.103 0.000 1.081 96 S HN 0.477 nan 8.310 nan 0.000 0.477 97 L N 2.460 123.791 121.223 0.179 0.000 2.313 97 L HA 0.718 5.068 4.340 0.016 0.000 0.283 97 L C -0.808 176.197 176.870 0.225 0.000 1.013 97 L CA 0.147 55.093 54.840 0.176 0.000 0.816 97 L CB 1.429 43.532 42.059 0.073 0.000 1.236 97 L HN 0.580 nan 8.230 nan 0.000 0.419 98 S N 4.176 119.974 115.700 0.163 0.000 2.498 98 S HA 0.799 5.279 4.470 0.016 0.000 0.317 98 S C -0.849 173.781 174.600 0.050 0.000 1.090 98 S CA -0.575 57.637 58.200 0.020 0.000 1.089 98 S CB 1.513 64.721 63.200 0.013 0.000 0.997 98 S HN 0.437 nan 8.310 nan 0.000 0.470 99 V N 3.014 122.945 119.914 0.029 0.000 2.735 99 V HA 0.523 4.652 4.120 0.016 0.000 0.310 99 V C -0.187 175.954 176.094 0.078 0.000 1.061 99 V CA -1.160 61.211 62.300 0.117 0.000 0.913 99 V CB 1.961 33.893 31.823 0.182 0.000 1.005 99 V HN 0.726 nan 8.190 nan 0.000 0.428 100 K N 3.262 123.730 120.400 0.113 0.000 2.276 100 K HA 0.519 4.849 4.320 0.016 0.000 0.283 100 K C -1.381 175.346 176.600 0.211 0.000 1.044 100 K CA 0.138 56.489 56.287 0.107 0.000 0.944 100 K CB 0.565 33.112 32.500 0.079 0.000 1.012 100 K HN 0.590 nan 8.250 nan 0.000 0.472 101 F N 5.222 125.180 119.950 0.014 0.000 2.915 101 F HA 0.430 4.966 4.527 0.016 0.000 0.350 101 F C 0.451 176.257 175.800 0.011 0.000 1.248 101 F CA 0.521 58.534 58.000 0.022 0.000 1.084 101 F CB 0.949 39.964 39.000 0.025 0.000 1.391 101 F HN 0.858 nan 8.300 nan 0.000 0.548 102 G N 5.119 113.567 108.800 -0.586 0.000 2.583 102 G HA2 -0.423 3.547 3.960 0.016 0.000 0.292 102 G HA3 -0.423 3.547 3.960 0.016 0.000 0.292 102 G C 0.307 175.086 174.900 -0.202 0.000 1.203 102 G CA 0.690 45.514 45.100 -0.459 0.000 0.987 102 G HN 0.717 nan 8.290 nan 0.000 0.554 103 N N 2.228 120.841 118.700 -0.144 0.000 2.313 103 N HA 0.322 5.072 4.740 0.016 0.000 0.207 103 N C -0.611 174.880 175.510 -0.033 0.000 1.141 103 N CA 0.503 53.510 53.050 -0.072 0.000 0.830 103 N CB 0.341 38.793 38.487 -0.058 0.000 1.008 103 N HN 0.427 nan 8.380 nan 0.000 0.481 104 D N -0.839 119.551 120.400 -0.017 0.000 2.493 104 D HA 0.395 5.045 4.640 0.016 0.000 0.239 104 D C -0.669 175.649 176.300 0.030 0.000 1.049 104 D CA -0.480 53.535 54.000 0.026 0.000 1.008 104 D CB 2.389 43.234 40.800 0.075 0.000 1.398 104 D HN -0.345 nan 8.370 nan 0.000 0.513 105 V N 1.390 121.303 119.914 -0.001 0.000 2.483 105 V HA 0.245 4.375 4.120 0.016 0.000 0.297 105 V C -0.387 175.586 176.094 -0.202 0.000 1.027 105 V CA -0.695 61.550 62.300 -0.092 0.000 0.855 105 V CB 1.660 33.408 31.823 -0.126 0.000 0.995 105 V HN 0.321 nan 8.190 nan 0.000 0.424 106 Q N 4.154 123.838 119.800 -0.193 0.000 2.257 106 Q HA 0.477 4.827 4.340 0.016 0.000 0.255 106 Q C -0.936 174.787 176.000 -0.462 0.000 0.920 106 Q CA -0.520 55.120 55.803 -0.272 0.000 0.927 106 Q CB 1.495 30.147 28.738 -0.144 0.000 1.229 106 Q HN 0.682 nan 8.270 nan 0.000 0.433 107 H N 2.492 121.370 119.070 -0.321 0.000 2.469 107 H HA 0.395 4.961 4.556 0.016 0.000 0.342 107 H C -0.979 174.043 175.328 -0.511 0.000 1.115 107 H CA -0.264 55.638 56.048 -0.243 0.000 1.204 107 H CB 0.808 30.484 29.762 -0.144 0.000 1.492 107 H HN 0.458 nan 8.280 nan 0.000 0.499 108 F N 1.687 121.635 119.950 -0.003 0.000 2.540 108 F HA 0.249 4.785 4.527 0.015 0.000 0.317 108 F C 0.270 176.005 175.800 -0.109 0.000 1.104 108 F CA -1.138 56.786 58.000 -0.126 0.000 0.913 108 F CB 1.855 40.724 39.000 -0.219 0.000 1.170 108 F HN 0.315 nan 8.300 nan 0.000 0.450 109 K N 1.540 121.943 120.400 0.005 0.000 2.234 109 K HA 0.625 4.955 4.320 0.016 0.000 0.282 109 K C -1.036 175.527 176.600 -0.062 0.000 1.039 109 K CA -0.700 55.572 56.287 -0.026 0.000 0.928 109 K CB 1.528 33.983 32.500 -0.075 0.000 1.039 109 K HN 0.393 nan 8.250 nan 0.000 0.470 110 V N 5.496 125.420 119.914 0.016 0.000 2.372 110 V HA 0.110 4.240 4.120 0.016 0.000 0.261 110 V C 0.227 176.295 176.094 -0.043 0.000 1.055 110 V CA -0.494 61.823 62.300 0.027 0.000 0.930 110 V CB -0.166 31.776 31.823 0.198 0.000 1.031 110 V HN 0.630 nan 8.190 nan 0.000 0.479 111 L N 5.880 126.902 121.223 -0.334 0.000 2.399 111 L HA 0.591 4.941 4.340 0.016 0.000 0.266 111 L C 0.445 177.025 176.870 -0.485 0.000 1.114 111 L CA -0.415 54.078 54.840 -0.577 0.000 0.804 111 L CB 0.796 42.147 42.059 -1.181 0.000 1.146 111 L HN 0.519 nan 8.230 nan 0.000 0.451 112 R N 0.430 120.787 120.500 -0.238 0.000 2.670 112 R HA 0.300 4.650 4.340 0.016 0.000 0.289 112 R C -0.992 175.418 176.300 0.184 0.000 0.965 112 R CA -0.806 55.277 56.100 -0.028 0.000 0.899 112 R CB 1.883 32.135 30.300 -0.079 0.000 1.173 112 R HN 0.690 nan 8.270 nan 0.000 0.456 113 D N 0.759 121.306 120.400 0.244 0.000 2.507 113 D HA 0.100 4.750 4.640 0.016 0.000 0.280 113 D C 1.063 177.401 176.300 0.063 0.000 1.219 113 D CA -0.450 53.663 54.000 0.188 0.000 1.085 113 D CB -0.031 40.824 40.800 0.093 0.000 1.134 113 D HN 0.478 nan 8.370 nan 0.000 0.583 114 G N -1.205 107.615 108.800 0.032 0.000 2.443 114 G HA2 0.022 3.991 3.960 0.016 0.000 0.219 114 G HA3 0.022 3.991 3.960 0.016 0.000 0.219 114 G C 1.308 176.207 174.900 -0.002 0.000 1.131 114 G CA 0.881 45.988 45.100 0.012 0.000 0.775 114 G HN 0.622 nan 8.290 nan 0.000 0.547 115 A N -0.701 122.113 122.820 -0.010 0.000 2.195 115 A HA 0.493 4.823 4.320 0.016 0.000 0.210 115 A C 1.910 179.475 177.584 -0.032 0.000 1.165 115 A CA 1.313 53.340 52.037 -0.017 0.000 0.806 115 A CB -0.151 18.838 19.000 -0.018 0.000 0.847 115 A HN 1.503 nan 8.150 nan 0.000 0.482 116 G N -0.667 108.099 108.800 -0.056 0.000 2.148 116 G HA2 -0.185 3.785 3.960 0.016 0.000 0.203 116 G HA3 -0.185 3.785 3.960 0.016 0.000 0.203 116 G C 0.083 174.825 174.900 -0.264 0.000 0.993 116 G CA 0.099 45.116 45.100 -0.139 0.000 0.661 116 G HN 0.463 nan 8.290 nan 0.000 0.518 117 K N -0.055 120.272 120.400 -0.122 0.000 2.237 117 K HA 0.456 4.786 4.320 0.016 0.000 0.270 117 K C -0.345 176.259 176.600 0.006 0.000 1.015 117 K CA -0.141 56.117 56.287 -0.047 0.000 0.949 117 K CB 0.645 33.155 32.500 0.016 0.000 0.976 117 K HN 0.253 nan 8.250 nan 0.000 0.472 118 Y N 2.067 122.508 120.300 0.236 0.000 2.334 118 Y HA 0.384 4.942 4.550 0.014 0.000 0.328 118 Y C 0.102 176.258 175.900 0.426 0.000 1.130 118 Y CA -0.665 57.597 58.100 0.270 0.000 1.163 118 Y CB 0.742 39.325 38.460 0.205 0.000 1.207 118 Y HN 0.477 nan 8.280 nan 0.000 0.471 119 F N -0.765 119.353 119.950 0.280 0.000 2.693 119 F HA 0.595 5.133 4.527 0.018 0.000 0.309 119 F C -1.221 174.652 175.800 0.123 0.000 1.129 119 F CA -1.160 56.969 58.000 0.216 0.000 0.948 119 F CB 0.998 40.043 39.000 0.075 0.000 1.315 119 F HN 0.300 nan 8.300 nan 0.000 0.447 120 L N -0.493 120.867 121.223 0.229 0.000 2.445 120 L HA 0.290 4.640 4.340 0.016 0.000 0.207 120 L C 0.693 177.435 176.870 -0.213 0.000 1.053 120 L CA 0.533 55.262 54.840 -0.185 0.000 0.841 120 L CB 0.264 42.096 42.059 -0.378 0.000 1.074 120 L HN 0.809 nan 8.230 nan 0.000 0.479 121 W N -2.226 119.302 121.300 0.379 0.000 4.409 121 W HA 0.231 4.902 4.660 0.019 0.000 0.188 121 W C 1.689 178.393 176.519 0.309 0.000 2.080 121 W CA 0.033 57.572 57.345 0.324 0.000 2.369 121 W CB 0.294 29.880 29.460 0.210 0.000 1.412 121 W HN -0.438 nan 8.180 nan 0.000 0.720 122 V N -0.465 119.701 119.914 0.421 0.000 3.029 122 V HA 0.138 4.268 4.120 0.016 0.000 0.230 122 V C 0.368 176.391 176.094 -0.118 0.000 1.254 122 V CA -0.046 62.303 62.300 0.081 0.000 1.276 122 V CB -0.178 31.688 31.823 0.072 0.000 1.080 122 V HN -0.195 nan 8.190 nan 0.000 0.495 123 V N 4.206 124.078 119.914 -0.070 0.000 2.521 123 V HA 0.177 4.307 4.120 0.016 0.000 0.286 123 V C 0.137 175.834 176.094 -0.662 0.000 1.034 123 V CA -0.022 62.056 62.300 -0.369 0.000 1.045 123 V CB -0.005 31.559 31.823 -0.432 0.000 0.974 123 V HN 0.626 nan 8.190 nan 0.000 0.480 124 K N 4.309 124.205 120.400 -0.839 0.000 2.208 124 K HA 0.803 5.133 4.320 0.016 0.000 0.247 124 K C -1.424 174.480 176.600 -1.159 0.000 0.953 124 K CA -0.684 55.119 56.287 -0.807 0.000 0.837 124 K CB 1.950 34.255 32.500 -0.326 0.000 1.131 124 K HN 0.334 nan 8.250 nan 0.000 0.431 125 F N 0.083 120.083 119.950 0.084 0.000 2.603 125 F HA 0.341 4.877 4.527 0.016 0.000 0.317 125 F C 1.004 176.907 175.800 0.171 0.000 1.066 125 F CA -1.244 56.806 58.000 0.082 0.000 0.941 125 F CB 1.356 40.392 39.000 0.059 0.000 1.291 125 F HN 0.482 nan 8.300 nan 0.000 0.472 126 N N 0.064 118.949 118.700 0.308 0.000 2.459 126 N HA -0.036 4.714 4.740 0.016 0.000 0.181 126 N C -0.062 175.656 175.510 0.348 0.000 1.046 126 N CA 0.694 53.895 53.050 0.253 0.000 0.904 126 N CB 0.103 38.688 38.487 0.162 0.000 0.964 126 N HN 0.632 nan 8.380 nan 0.000 0.444 127 S N -1.717 114.193 115.700 0.351 0.000 2.596 127 S HA 0.410 4.890 4.470 0.016 0.000 0.270 127 S C 0.706 175.227 174.600 -0.131 0.000 1.155 127 S CA -0.809 57.488 58.200 0.162 0.000 0.827 127 S CB 0.989 64.244 63.200 0.092 0.000 1.130 127 S HN -0.071 nan 8.310 nan 0.000 0.467 128 L N 1.310 122.220 121.223 -0.521 0.000 2.141 128 L HA -0.011 4.339 4.340 0.016 0.000 0.209 128 L C 2.612 179.320 176.870 -0.271 0.000 1.094 128 L CA 1.392 55.903 54.840 -0.548 0.000 0.763 128 L CB -0.652 41.068 42.059 -0.566 0.000 0.908 128 L HN 0.877 nan 8.230 nan 0.000 0.437 129 N N 0.020 118.688 118.700 -0.053 0.000 2.084 129 N HA -0.228 4.522 4.740 0.016 0.000 0.190 129 N C 1.722 177.173 175.510 -0.099 0.000 1.030 129 N CA 1.274 54.358 53.050 0.056 0.000 0.849 129 N CB 0.149 38.723 38.487 0.146 0.000 1.012 129 N HN 0.346 nan 8.380 nan 0.000 0.423 130 E N 0.386 120.523 120.200 -0.106 0.000 2.152 130 E HA -0.133 4.227 4.350 0.016 0.000 0.192 130 E C 2.015 178.239 176.600 -0.626 0.000 0.983 130 E CA 0.342 56.630 56.400 -0.187 0.000 0.818 130 E CB 0.037 29.752 29.700 0.024 0.000 0.758 130 E HN 0.394 nan 8.360 nan 0.000 0.467 131 L N 0.519 121.340 121.223 -0.668 0.000 1.994 131 L HA -0.180 4.170 4.340 0.016 0.000 0.208 131 L C 2.278 178.856 176.870 -0.486 0.000 1.071 131 L CA 1.055 55.390 54.840 -0.842 0.000 0.745 131 L CB -0.150 41.745 42.059 -0.273 0.000 0.892 131 L HN -0.014 nan 8.230 nan 0.000 0.431 132 V N 0.348 119.966 119.914 -0.495 0.000 2.287 132 V HA -0.331 3.799 4.120 0.016 0.000 0.248 132 V C 2.209 178.050 176.094 -0.423 0.000 1.053 132 V CA 2.226 64.171 62.300 -0.591 0.000 1.027 132 V CB -0.704 30.523 31.823 -0.994 0.000 0.646 132 V HN 0.535 nan 8.190 nan 0.000 0.447 133 D N -1.369 118.849 120.400 -0.304 0.000 2.144 133 D HA -0.195 4.455 4.640 0.016 0.000 0.199 133 D C 1.891 178.098 176.300 -0.154 0.000 0.984 133 D CA 1.480 55.380 54.000 -0.167 0.000 0.834 133 D CB -0.302 40.455 40.800 -0.072 0.000 0.955 133 D HN 0.624 nan 8.370 nan 0.000 0.465 134 Y N 1.070 121.139 120.300 -0.386 0.000 2.200 134 Y HA -0.186 4.374 4.550 0.016 0.000 0.290 134 Y C 1.996 177.676 175.900 -0.367 0.000 1.137 134 Y CA 1.558 59.431 58.100 -0.379 0.000 1.163 134 Y CB -0.220 37.889 38.460 -0.585 0.000 0.988 134 Y HN 0.121 nan 8.280 nan 0.000 0.518 135 H N 0.373 119.317 119.070 -0.209 0.000 2.553 135 H HA 0.101 4.667 4.556 0.016 0.000 0.269 135 H C 1.653 176.836 175.328 -0.242 0.000 1.011 135 H CA 0.636 56.527 56.048 -0.262 0.000 1.150 135 H CB 0.133 29.724 29.762 -0.284 0.000 1.339 135 H HN 0.484 nan 8.280 nan 0.000 0.604 136 R N 0.024 120.436 120.500 -0.146 0.000 2.200 136 R HA -0.014 4.335 4.340 0.016 0.000 0.208 136 R C 1.748 178.046 176.300 -0.004 0.000 1.033 136 R CA 1.119 57.174 56.100 -0.074 0.000 1.000 136 R CB 0.401 30.649 30.300 -0.087 0.000 0.906 136 R HN 0.184 nan 8.270 nan 0.000 0.462 137 S N -1.668 113.983 115.700 -0.082 0.000 2.578 137 S HA 0.161 4.641 4.470 0.016 0.000 0.228 137 S C 0.335 174.931 174.600 -0.006 0.000 1.022 137 S CA -0.455 57.670 58.200 -0.125 0.000 0.967 137 S CB 1.001 64.083 63.200 -0.198 0.000 0.914 137 S HN -0.121 nan 8.310 nan 0.000 0.515 138 T N 2.059 116.574 114.554 -0.065 0.000 2.879 138 T HA 0.509 4.868 4.350 0.016 0.000 0.290 138 T C -0.508 174.153 174.700 -0.066 0.000 0.993 138 T CA -0.403 61.627 62.100 -0.118 0.000 0.975 138 T CB 1.772 70.255 68.868 -0.643 0.000 0.981 138 T HN 0.205 nan 8.240 nan 0.000 0.439 139 S N 1.515 117.067 115.700 -0.246 0.000 2.558 139 S HA 0.046 4.526 4.470 0.016 0.000 0.291 139 S C 1.714 176.238 174.600 -0.127 0.000 1.306 139 S CA -0.319 57.587 58.200 -0.489 0.000 1.056 139 S CB 0.178 63.022 63.200 -0.593 0.000 0.836 139 S HN 0.628 nan 8.310 nan 0.000 0.504 140 V N 2.584 122.348 119.914 -0.250 0.000 3.129 140 V HA 0.230 4.360 4.120 0.016 0.000 0.259 140 V C 0.976 177.005 176.094 -0.108 0.000 1.116 140 V CA 0.771 62.836 62.300 -0.391 0.000 1.127 140 V CB -0.542 30.734 31.823 -0.911 0.000 0.742 140 V HN 0.639 nan 8.190 nan 0.000 0.474 141 S N -0.149 115.528 115.700 -0.037 0.000 2.549 141 S HA 0.513 4.993 4.470 0.016 0.000 0.297 141 S C 0.676 175.226 174.600 -0.082 0.000 1.115 141 S CA -0.737 57.550 58.200 0.145 0.000 1.059 141 S CB 1.700 64.918 63.200 0.029 0.000 1.046 141 S HN 0.440 nan 8.310 nan 0.000 0.506 142 R N 2.105 122.530 120.500 -0.125 0.000 2.334 142 R HA 0.230 4.580 4.340 0.016 0.000 0.216 142 R C 0.473 176.669 176.300 -0.174 0.000 0.905 142 R CA 0.126 56.044 56.100 -0.304 0.000 1.064 142 R CB 0.065 30.037 30.300 -0.546 0.000 1.046 142 R HN 0.545 nan 8.270 nan 0.000 0.508 143 N N 0.003 118.632 118.700 -0.117 0.000 2.348 143 N HA 0.044 4.794 4.740 0.016 0.000 0.183 143 N C -0.268 175.151 175.510 -0.152 0.000 1.094 143 N CA 0.524 53.509 53.050 -0.109 0.000 0.885 143 N CB 0.840 39.283 38.487 -0.073 0.000 1.065 143 N HN 0.081 nan 8.380 nan 0.000 0.472 144 Q N -0.491 119.172 119.800 -0.227 0.000 2.501 144 Q HA 0.368 4.718 4.340 0.016 0.000 0.288 144 Q C -1.170 174.650 176.000 -0.301 0.000 1.051 144 Q CA -0.604 55.022 55.803 -0.294 0.000 0.788 144 Q CB 1.494 29.852 28.738 -0.634 0.000 1.469 144 Q HN -0.150 nan 8.270 nan 0.000 0.416 145 Q N 1.370 121.023 119.800 -0.245 0.000 2.490 145 Q HA 0.396 4.745 4.340 0.016 0.000 0.226 145 Q C -0.859 174.877 176.000 -0.440 0.000 1.132 145 Q CA 0.212 55.805 55.803 -0.350 0.000 0.928 145 Q CB 0.011 28.715 28.738 -0.056 0.000 1.299 145 Q HN 0.523 nan 8.270 nan 0.000 0.528 146 I N 2.948 123.146 120.570 -0.621 0.000 2.382 146 I HA 0.356 4.536 4.170 0.016 0.000 0.285 146 I C -0.564 175.206 176.117 -0.579 0.000 1.007 146 I CA -0.637 60.425 61.300 -0.396 0.000 1.142 146 I CB 0.733 38.598 38.000 -0.226 0.000 1.289 146 I HN 0.215 nan 8.210 nan 0.000 0.453 147 F N 5.776 125.705 119.950 -0.036 0.000 2.436 147 F HA 0.473 5.010 4.527 0.016 0.000 0.340 147 F C 0.279 176.019 175.800 -0.100 0.000 1.113 147 F CA -0.839 57.109 58.000 -0.086 0.000 1.022 147 F CB 1.213 40.170 39.000 -0.072 0.000 1.128 147 F HN 0.161 nan 8.300 nan 0.000 0.466 148 L N 4.884 126.058 121.223 -0.082 0.000 2.499 148 L HA 0.333 4.683 4.340 0.016 0.000 0.273 148 L C 0.079 176.939 176.870 -0.017 0.000 1.195 148 L CA 0.045 54.710 54.840 -0.292 0.000 0.882 148 L CB 0.248 41.716 42.059 -0.986 0.000 1.133 148 L HN 0.739 nan 8.230 nan 0.000 0.483 149 R N 0.763 121.416 120.500 0.254 0.000 2.651 149 R HA 0.453 4.803 4.340 0.016 0.000 0.278 149 R C -1.453 175.134 176.300 0.478 0.000 1.010 149 R CA -1.098 55.193 56.100 0.318 0.000 0.896 149 R CB 1.487 31.905 30.300 0.197 0.000 1.211 149 R HN 0.306 nan 8.270 nan 0.000 0.456 150 D N 3.099 123.721 120.400 0.370 0.000 2.472 150 D HA 0.077 4.727 4.640 0.016 0.000 0.237 150 D C 0.696 177.094 176.300 0.163 0.000 1.141 150 D CA 0.119 54.266 54.000 0.244 0.000 0.875 150 D CB 0.604 41.537 40.800 0.221 0.000 1.192 150 D HN 0.513 nan 8.370 nan 0.000 0.450 151 I N -1.429 119.193 120.570 0.088 0.000 2.779 151 I HA 0.115 4.295 4.170 0.016 0.000 0.285 151 I C 0.585 176.772 176.117 0.116 0.000 1.134 151 I CA -0.311 61.050 61.300 0.100 0.000 1.398 151 I CB 0.610 38.656 38.000 0.076 0.000 1.404 151 I HN 0.004 nan 8.210 nan 0.000 0.587 152 E N 5.202 125.472 120.200 0.117 0.000 2.070 152 E HA 0.120 4.480 4.350 0.016 0.000 0.282 152 E C -0.599 176.053 176.600 0.088 0.000 1.104 152 E CA -0.322 56.141 56.400 0.104 0.000 0.876 152 E CB 0.831 30.598 29.700 0.110 0.000 1.055 152 E HN 0.538 nan 8.360 nan 0.000 0.401 153 Q N 0.960 120.808 119.800 0.079 0.000 2.354 153 Q HA 0.169 4.519 4.340 0.016 0.000 0.244 153 Q C 0.226 176.257 176.000 0.051 0.000 0.969 153 Q CA -0.430 55.415 55.803 0.069 0.000 0.885 153 Q CB 1.354 30.121 28.738 0.049 0.000 1.241 153 Q HN 0.360 nan 8.270 nan 0.000 0.461 154 V N 0.148 120.090 119.914 0.046 0.000 2.455 154 V HA 0.323 4.453 4.120 0.016 0.000 0.273 154 V C -1.396 174.711 176.094 0.022 0.000 1.045 154 V CA -1.417 60.903 62.300 0.033 0.000 0.976 154 V CB -0.224 31.618 31.823 0.032 0.000 0.993 154 V HN 0.674 nan 8.190 nan 0.000 0.475 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.106 63.100 0.011 0.000 0.800 155 P CB 0.000 31.707 31.700 0.012 0.000 0.726