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 1r1s_1_E DATA FIRST_RESID 51 DATA SEQUENCE SFIDIEFPEW FHEGLSRHQA ENLLMGKDIG FFIIRASQSS PGDFSISVRH DATA SEQUENCE EDDVQHFKVM RDTKGNYFLW TEKFPSLNKL VDYYRTTSIS KQKQVFLRD 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.693 174.600 0.155 0.000 1.055 51 S CA 0.000 58.331 58.200 0.218 0.000 1.107 51 S CB 0.000 63.394 63.200 0.324 0.000 0.593 52 F N -0.556 119.324 119.950 -0.117 0.000 4.551 52 F HA 0.446 4.965 4.527 -0.013 0.000 0.327 52 F C 0.889 176.634 175.800 -0.093 0.000 0.916 52 F CA -0.433 57.288 58.000 -0.465 0.000 0.800 52 F CB -0.667 37.988 39.000 -0.575 0.000 1.944 52 F HN 0.709 nan 8.300 nan 0.000 0.477 53 I N 1.319 121.470 120.570 -0.699 0.000 4.215 53 I HA -0.423 3.741 4.170 -0.011 0.000 0.124 53 I C 1.267 177.429 176.117 0.076 0.000 0.707 53 I CA 3.211 64.299 61.300 -0.352 0.000 0.818 53 I CB -0.273 37.528 38.000 -0.332 0.000 0.653 53 I HN 0.959 nan 8.210 nan 0.000 0.249 54 D N -1.552 118.924 120.400 0.126 0.000 1.865 54 D HA -0.064 4.569 4.640 -0.011 0.000 0.724 54 D C 0.559 176.926 176.300 0.112 0.000 0.664 54 D CA -0.009 54.060 54.000 0.115 0.000 1.254 54 D CB -0.729 40.188 40.800 0.195 0.000 1.302 54 D HN 0.437 nan 8.370 nan 0.000 0.400 55 I N 2.434 123.073 120.570 0.116 0.000 2.624 55 I HA 0.046 4.209 4.170 -0.011 0.000 0.307 55 I C 0.189 176.417 176.117 0.185 0.000 1.191 55 I CA 0.523 61.917 61.300 0.157 0.000 1.708 55 I CB 0.174 38.246 38.000 0.120 0.000 1.521 55 I HN -0.104 nan 8.210 nan 0.000 0.805 56 E N 5.548 125.906 120.200 0.263 0.000 2.479 56 E HA 0.055 4.398 4.350 -0.011 0.000 0.193 56 E C -0.164 176.693 176.600 0.430 0.000 1.049 56 E CA -0.016 56.575 56.400 0.318 0.000 0.870 56 E CB 0.039 29.953 29.700 0.357 0.000 0.944 56 E HN 0.670 nan 8.360 nan 0.000 0.492 57 F N 2.632 122.765 119.950 0.305 0.000 2.412 57 F HA 0.268 4.797 4.527 0.002 0.000 0.348 57 F C -1.593 174.203 175.800 -0.007 0.000 1.102 57 F CA -2.004 56.112 58.000 0.194 0.000 1.196 57 F CB 1.394 40.586 39.000 0.321 0.000 1.144 57 F HN -0.187 nan 8.300 nan 0.000 0.541 58 P HA 0.133 nan 4.420 nan 0.000 0.266 58 P C 0.325 176.873 177.300 -1.252 0.000 1.381 58 P CA 0.285 62.388 63.100 -1.662 0.000 0.940 58 P CB 0.462 31.113 31.700 -1.750 0.000 1.435 59 E N 0.464 120.289 120.200 -0.625 0.000 2.160 59 E HA -0.146 4.197 4.350 -0.011 0.000 0.195 59 E C 1.678 178.117 176.600 -0.268 0.000 0.991 59 E CA 1.370 57.529 56.400 -0.401 0.000 0.810 59 E CB -0.791 28.817 29.700 -0.153 0.000 0.742 59 E HN 0.505 nan 8.360 nan 0.000 0.466 60 W N 0.867 122.135 121.300 -0.055 0.000 2.468 60 W HA -0.065 4.595 4.660 0.001 0.000 0.262 60 W C 0.281 176.893 176.519 0.156 0.000 1.241 60 W CA -0.023 57.365 57.345 0.072 0.000 1.232 60 W CB -1.043 28.510 29.460 0.155 0.000 1.124 60 W HN -0.057 nan 8.180 nan 0.000 0.597 61 F N -0.231 119.496 119.950 -0.372 0.000 2.575 61 F HA 0.574 5.103 4.527 0.004 0.000 0.330 61 F C 0.119 175.843 175.800 -0.126 0.000 1.056 61 F CA -1.749 56.146 58.000 -0.175 0.000 0.964 61 F CB 0.577 39.427 39.000 -0.250 0.000 1.258 61 F HN -0.252 nan 8.300 nan 0.000 0.484 62 H N 1.965 121.052 119.070 0.028 0.000 2.741 62 H HA 0.242 4.776 4.556 -0.036 0.000 0.261 62 H C -0.578 174.739 175.328 -0.017 0.000 1.365 62 H CA -0.530 55.482 56.048 -0.059 0.000 1.266 62 H CB -0.082 29.692 29.762 0.019 0.000 1.485 62 H HN 0.795 nan 8.280 nan 0.000 0.529 63 E N 1.981 122.142 120.200 -0.066 0.000 2.966 63 E HA -0.047 4.296 4.350 -0.011 0.000 0.254 63 E C 0.832 177.516 176.600 0.141 0.000 0.923 63 E CA 1.286 57.687 56.400 0.002 0.000 0.960 63 E CB 0.182 29.755 29.700 -0.212 0.000 0.901 63 E HN 1.017 nan 8.360 nan 0.000 0.525 64 G N 3.072 111.931 108.800 0.099 0.000 2.141 64 G HA2 -0.287 3.667 3.960 -0.011 0.000 0.242 64 G HA3 -0.287 3.667 3.960 -0.011 0.000 0.242 64 G C -0.140 174.753 174.900 -0.011 0.000 0.982 64 G CA 0.099 45.224 45.100 0.040 0.000 0.662 64 G HN 0.431 nan 8.290 nan 0.000 0.527 65 L N 2.386 123.589 121.223 -0.032 0.000 2.289 65 L HA 0.755 5.089 4.340 -0.011 0.000 0.285 65 L C 0.905 177.734 176.870 -0.068 0.000 1.049 65 L CA 0.241 54.996 54.840 -0.141 0.000 0.804 65 L CB 1.452 43.324 42.059 -0.312 0.000 1.195 65 L HN 0.472 nan 8.230 nan 0.000 0.428 66 S N 4.093 119.751 115.700 -0.070 0.000 2.693 66 S HA 0.410 4.873 4.470 -0.011 0.000 0.276 66 S C 1.081 175.636 174.600 -0.076 0.000 1.192 66 S CA -0.500 57.661 58.200 -0.065 0.000 0.994 66 S CB 1.212 64.387 63.200 -0.041 0.000 1.012 66 S HN 0.774 nan 8.310 nan 0.000 0.550 67 R N -0.083 120.321 120.500 -0.160 0.000 2.083 67 R HA -0.165 4.168 4.340 -0.011 0.000 0.237 67 R C 1.761 177.968 176.300 -0.155 0.000 1.137 67 R CA 1.803 57.754 56.100 -0.248 0.000 0.951 67 R CB -0.578 29.398 30.300 -0.539 0.000 0.851 67 R HN 0.801 nan 8.270 nan 0.000 0.434 68 H N 0.211 119.277 119.070 -0.007 0.000 2.395 68 H HA -0.022 4.526 4.556 -0.013 0.000 0.299 68 H C 2.071 177.411 175.328 0.020 0.000 1.070 68 H CA 1.258 57.316 56.048 0.018 0.000 1.356 68 H CB -0.088 29.670 29.762 -0.006 0.000 1.401 68 H HN 0.405 nan 8.280 nan 0.000 0.524 69 Q N 0.278 120.129 119.800 0.084 0.000 2.096 69 Q HA -0.103 4.230 4.340 -0.011 0.000 0.204 69 Q C 2.535 178.546 176.000 0.017 0.000 0.982 69 Q CA 1.340 57.159 55.803 0.026 0.000 0.850 69 Q CB -0.076 28.640 28.738 -0.037 0.000 0.901 69 Q HN 0.417 nan 8.270 nan 0.000 0.422 70 A N 1.320 124.156 122.820 0.027 0.000 1.917 70 A HA -0.288 4.025 4.320 -0.011 0.000 0.219 70 A C 1.819 179.463 177.584 0.101 0.000 1.182 70 A CA 1.853 53.932 52.037 0.071 0.000 0.633 70 A CB -0.514 18.567 19.000 0.135 0.000 0.819 70 A HN 0.404 nan 8.150 nan 0.000 0.448 71 E N -0.550 119.733 120.200 0.139 0.000 2.077 71 E HA -0.189 4.154 4.350 -0.011 0.000 0.193 71 E C 2.028 178.679 176.600 0.085 0.000 0.989 71 E CA 0.995 57.469 56.400 0.123 0.000 0.800 71 E CB -0.312 29.500 29.700 0.187 0.000 0.746 71 E HN 0.736 nan 8.360 nan 0.000 0.452 72 N N 0.597 119.343 118.700 0.076 0.000 2.166 72 N HA -0.162 4.571 4.740 -0.011 0.000 0.186 72 N C 1.741 177.271 175.510 0.035 0.000 1.019 72 N CA 0.696 53.775 53.050 0.048 0.000 0.856 72 N CB 0.134 38.643 38.487 0.037 0.000 0.993 72 N HN 0.051 nan 8.380 nan 0.000 0.426 73 L N 1.124 122.367 121.223 0.034 0.000 2.095 73 L HA 0.044 4.377 4.340 -0.011 0.000 0.204 73 L C 2.142 179.028 176.870 0.026 0.000 1.080 73 L CA 1.029 55.884 54.840 0.024 0.000 0.759 73 L CB -0.765 41.309 42.059 0.025 0.000 0.914 73 L HN 0.195 nan 8.230 nan 0.000 0.439 74 L N -1.615 119.638 121.223 0.050 0.000 2.492 74 L HA -0.065 4.269 4.340 -0.011 0.000 0.223 74 L C 2.074 178.979 176.870 0.059 0.000 1.132 74 L CA 0.023 54.903 54.840 0.066 0.000 0.850 74 L CB -0.273 41.852 42.059 0.110 0.000 0.966 74 L HN 0.218 nan 8.230 nan 0.000 0.454 75 M N -0.483 119.147 119.600 0.049 0.000 2.549 75 M HA -0.013 4.460 4.480 -0.011 0.000 0.260 75 M C 1.889 178.204 176.300 0.025 0.000 1.076 75 M CA 0.838 56.165 55.300 0.045 0.000 1.090 75 M CB -1.099 31.526 32.600 0.042 0.000 1.418 75 M HN 0.235 nan 8.290 nan 0.000 0.486 76 G N -0.315 108.487 108.800 0.004 0.000 3.141 76 G HA2 0.021 3.975 3.960 -0.011 0.000 0.218 76 G HA3 0.021 3.975 3.960 -0.011 0.000 0.218 76 G C 0.630 175.495 174.900 -0.059 0.000 1.170 76 G CA 0.034 45.120 45.100 -0.022 0.000 0.769 76 G HN 0.148 nan 8.290 nan 0.000 0.546 77 K N 0.856 121.226 120.400 -0.050 0.000 2.350 77 K HA 0.391 4.704 4.320 -0.011 0.000 0.241 77 K C -0.919 175.709 176.600 0.047 0.000 0.994 77 K CA -0.910 55.311 56.287 -0.111 0.000 0.839 77 K CB 1.488 33.891 32.500 -0.162 0.000 1.244 77 K HN -0.095 nan 8.250 nan 0.000 0.443 78 D N 0.857 121.327 120.400 0.116 0.000 2.357 78 D HA 0.151 4.784 4.640 -0.011 0.000 0.242 78 D C 0.732 177.240 176.300 0.346 0.000 1.153 78 D CA -0.197 53.950 54.000 0.245 0.000 0.918 78 D CB 0.542 41.495 40.800 0.256 0.000 1.181 78 D HN 0.317 nan 8.370 nan 0.000 0.435 79 I N 0.825 121.525 120.570 0.217 0.000 2.996 79 I HA -0.073 4.091 4.170 -0.011 0.000 0.311 79 I C 1.835 178.043 176.117 0.151 0.000 1.219 79 I CA 1.279 62.671 61.300 0.154 0.000 1.452 79 I CB -0.035 38.020 38.000 0.092 0.000 1.319 79 I HN 0.751 nan 8.210 nan 0.000 0.564 80 G N 5.199 114.058 108.800 0.100 0.000 2.383 80 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.229 80 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.229 80 G C 0.329 175.313 174.900 0.141 0.000 1.089 80 G CA -0.412 44.726 45.100 0.063 0.000 0.640 80 G HN 0.461 nan 8.290 nan 0.000 0.510 81 F N 1.848 121.912 119.950 0.190 0.000 2.602 81 F HA 0.480 5.002 4.527 -0.009 0.000 0.367 81 F C 0.844 176.808 175.800 0.274 0.000 1.126 81 F CA 1.024 59.142 58.000 0.198 0.000 1.321 81 F CB 0.250 39.307 39.000 0.096 0.000 1.094 81 F HN 0.397 nan 8.300 nan 0.000 0.594 82 F N 2.021 122.124 119.950 0.255 0.000 2.626 82 F HA 0.834 5.360 4.527 -0.002 0.000 0.311 82 F C -1.769 174.158 175.800 0.212 0.000 1.088 82 F CA -1.750 56.367 58.000 0.195 0.000 0.949 82 F CB 1.174 40.249 39.000 0.126 0.000 1.322 82 F HN 0.170 nan 8.300 nan 0.000 0.461 83 I N 3.348 124.046 120.570 0.215 0.000 2.569 83 I HA 0.391 4.555 4.170 -0.011 0.000 0.290 83 I C -0.864 175.477 176.117 0.372 0.000 1.088 83 I CA -0.782 60.625 61.300 0.178 0.000 1.047 83 I CB 2.232 40.337 38.000 0.175 0.000 1.237 83 I HN 0.570 nan 8.210 nan 0.000 0.421 84 I N 6.586 127.405 120.570 0.415 0.000 2.395 84 I HA 0.390 4.554 4.170 -0.011 0.000 0.289 84 I C 0.118 176.528 176.117 0.488 0.000 1.023 84 I CA -0.272 61.320 61.300 0.487 0.000 1.350 84 I CB 0.704 39.044 38.000 0.566 0.000 1.409 84 I HN 0.606 nan 8.210 nan 0.000 0.507 85 R N 4.822 125.607 120.500 0.475 0.000 2.707 85 R HA 0.753 5.086 4.340 -0.011 0.000 0.272 85 R C -1.433 174.992 176.300 0.208 0.000 1.011 85 R CA -0.986 55.347 56.100 0.389 0.000 0.893 85 R CB 1.578 32.012 30.300 0.223 0.000 1.233 85 R HN 0.534 nan 8.270 nan 0.000 0.464 86 A N 1.958 124.746 122.820 -0.054 0.000 2.396 86 A HA 0.210 4.523 4.320 -0.011 0.000 0.279 86 A C 0.383 177.817 177.584 -0.250 0.000 1.165 86 A CA -0.107 51.626 52.037 -0.506 0.000 0.824 86 A CB 0.383 19.106 19.000 -0.463 0.000 1.100 86 A HN 0.690 nan 8.150 nan 0.000 0.516 87 S N 1.795 117.349 115.700 -0.244 0.000 2.563 87 S HA 0.010 4.473 4.470 -0.011 0.000 0.294 87 S C 1.277 175.794 174.600 -0.138 0.000 1.279 87 S CA 0.291 58.401 58.200 -0.150 0.000 1.069 87 S CB 0.215 63.335 63.200 -0.133 0.000 0.828 87 S HN 0.726 nan 8.310 nan 0.000 0.497 88 Q N 3.359 123.095 119.800 -0.108 0.000 2.269 88 Q HA 0.001 4.335 4.340 -0.011 0.000 0.201 88 Q C 2.279 178.228 176.000 -0.085 0.000 0.946 88 Q CA 1.065 56.815 55.803 -0.089 0.000 0.877 88 Q CB -0.236 28.459 28.738 -0.070 0.000 0.963 88 Q HN 0.843 nan 8.270 nan 0.000 0.472 89 S N -0.039 115.603 115.700 -0.096 0.000 2.387 89 S HA 0.019 4.482 4.470 -0.011 0.000 0.226 89 S C 1.147 175.700 174.600 -0.078 0.000 1.026 89 S CA 0.433 58.582 58.200 -0.085 0.000 0.972 89 S CB 0.017 63.159 63.200 -0.097 0.000 0.814 89 S HN 0.070 nan 8.310 nan 0.000 0.477 90 S N 3.654 119.300 115.700 -0.089 0.000 2.328 90 S HA 0.467 4.931 4.470 -0.011 0.000 0.204 90 S C -2.893 171.646 174.600 -0.102 0.000 1.475 90 S CA -1.243 56.906 58.200 -0.085 0.000 1.148 90 S CB 1.146 64.298 63.200 -0.081 0.000 1.077 90 S HN 0.312 nan 8.310 nan 0.000 0.479 91 P HA 0.208 nan 4.420 nan 0.000 0.260 91 P C 0.957 178.192 177.300 -0.108 0.000 1.185 91 P CA 0.989 64.027 63.100 -0.104 0.000 0.763 91 P CB 0.229 31.886 31.700 -0.072 0.000 0.776 92 G N 1.678 110.386 108.800 -0.153 0.000 2.184 92 G HA2 -0.143 3.810 3.960 -0.011 0.000 0.206 92 G HA3 -0.143 3.810 3.960 -0.011 0.000 0.206 92 G C -0.298 174.520 174.900 -0.136 0.000 0.995 92 G CA -0.429 44.594 45.100 -0.128 0.000 0.651 92 G HN 0.500 nan 8.290 nan 0.000 0.511 93 D N -0.490 119.796 120.400 -0.191 0.000 2.340 93 D HA 0.711 5.344 4.640 -0.011 0.000 0.240 93 D C -0.527 175.604 176.300 -0.282 0.000 1.001 93 D CA -0.326 53.590 54.000 -0.140 0.000 0.888 93 D CB 1.110 41.852 40.800 -0.096 0.000 1.310 93 D HN -0.021 nan 8.370 nan 0.000 0.474 94 F N 0.551 120.508 119.950 0.012 0.000 2.420 94 F HA 0.367 4.884 4.527 -0.017 0.000 0.342 94 F C 0.715 176.551 175.800 0.060 0.000 1.113 94 F CA -0.331 57.700 58.000 0.052 0.000 1.059 94 F CB 1.485 40.563 39.000 0.130 0.000 1.128 94 F HN -0.029 nan 8.300 nan 0.000 0.475 95 S N 4.053 119.902 115.700 0.248 0.000 2.509 95 S HA 0.638 5.101 4.470 -0.011 0.000 0.297 95 S C -0.454 174.333 174.600 0.312 0.000 1.118 95 S CA -0.653 57.680 58.200 0.222 0.000 1.074 95 S CB 1.191 64.476 63.200 0.142 0.000 1.038 95 S HN 0.356 nan 8.310 nan 0.000 0.498 96 I N 2.571 123.325 120.570 0.307 0.000 2.330 96 I HA 0.270 4.433 4.170 -0.011 0.000 0.289 96 I C -0.161 176.181 176.117 0.375 0.000 1.001 96 I CA -0.300 61.205 61.300 0.342 0.000 1.193 96 I CB 1.353 39.500 38.000 0.245 0.000 1.345 96 I HN 0.453 nan 8.210 nan 0.000 0.461 97 S N 5.663 121.571 115.700 0.346 0.000 2.480 97 S HA 0.620 5.084 4.470 -0.011 0.000 0.286 97 S C -0.212 174.539 174.600 0.252 0.000 1.180 97 S CA -0.667 57.652 58.200 0.199 0.000 1.075 97 S CB 1.931 65.222 63.200 0.151 0.000 0.996 97 S HN 0.333 nan 8.310 nan 0.000 0.487 98 V N 3.173 123.219 119.914 0.221 0.000 2.577 98 V HA 0.460 4.573 4.120 -0.011 0.000 0.303 98 V C -0.069 176.243 176.094 0.364 0.000 1.042 98 V CA -1.020 61.490 62.300 0.350 0.000 0.872 98 V CB 1.783 33.880 31.823 0.457 0.000 0.998 98 V HN 0.746 nan 8.190 nan 0.000 0.423 99 R N 3.070 123.758 120.500 0.312 0.000 2.449 99 R HA 0.319 4.653 4.340 -0.011 0.000 0.296 99 R C -0.500 175.989 176.300 0.315 0.000 1.047 99 R CA 0.656 56.924 56.100 0.280 0.000 1.018 99 R CB -0.276 30.174 30.300 0.249 0.000 0.962 99 R HN 0.793 nan 8.270 nan 0.000 0.428 100 H N 0.719 119.845 119.070 0.094 0.000 3.117 100 H HA 0.260 4.808 4.556 -0.012 0.000 0.288 100 H C 0.512 175.885 175.328 0.075 0.000 1.604 100 H CA -0.298 55.800 56.048 0.084 0.000 1.488 100 H CB 0.787 30.592 29.762 0.073 0.000 1.813 100 H HN 0.719 nan 8.280 nan 0.000 0.817 101 E N -0.238 120.072 120.200 0.183 0.000 2.086 101 E HA -0.116 4.228 4.350 -0.011 0.000 0.190 101 E C 0.165 176.827 176.600 0.105 0.000 0.975 101 E CA 1.096 57.565 56.400 0.115 0.000 0.813 101 E CB 0.247 29.999 29.700 0.087 0.000 0.768 101 E HN 0.524 nan 8.360 nan 0.000 0.457 102 D N 0.646 121.110 120.400 0.107 0.000 2.407 102 D HA 0.057 4.691 4.640 -0.011 0.000 0.208 102 D C -0.368 175.974 176.300 0.069 0.000 1.083 102 D CA 0.405 54.452 54.000 0.077 0.000 0.844 102 D CB 0.587 41.423 40.800 0.061 0.000 0.967 102 D HN 0.275 nan 8.370 nan 0.000 0.506 103 D N -1.386 119.063 120.400 0.082 0.000 2.725 103 D HA 0.142 4.775 4.640 -0.011 0.000 0.292 103 D C -0.979 175.347 176.300 0.042 0.000 1.288 103 D CA -0.749 53.281 54.000 0.049 0.000 0.784 103 D CB 1.294 42.106 40.800 0.020 0.000 1.308 103 D HN -0.303 nan 8.370 nan 0.000 0.429 104 V N 0.310 120.216 119.914 -0.013 0.000 2.435 104 V HA 0.538 4.651 4.120 -0.011 0.000 0.290 104 V C -0.141 175.773 176.094 -0.301 0.000 1.030 104 V CA -0.435 61.814 62.300 -0.085 0.000 0.881 104 V CB 1.227 33.010 31.823 -0.067 0.000 0.983 104 V HN 0.469 nan 8.190 nan 0.000 0.445 105 Q N 2.718 122.239 119.800 -0.466 0.000 2.416 105 Q HA 0.613 4.946 4.340 -0.011 0.000 0.279 105 Q C -1.319 174.344 176.000 -0.562 0.000 1.101 105 Q CA -0.851 54.614 55.803 -0.563 0.000 0.830 105 Q CB 2.721 30.971 28.738 -0.813 0.000 1.402 105 Q HN 0.770 nan 8.270 nan 0.000 0.445 106 H N 0.294 119.145 119.070 -0.365 0.000 2.747 106 H HA 0.499 5.047 4.556 -0.014 0.000 0.371 106 H C -1.236 173.791 175.328 -0.502 0.000 1.161 106 H CA -0.534 55.370 56.048 -0.241 0.000 1.167 106 H CB 1.412 31.100 29.762 -0.123 0.000 1.732 106 H HN 0.444 nan 8.280 nan 0.000 0.544 107 F N 0.927 120.914 119.950 0.062 0.000 2.547 107 F HA 0.247 4.766 4.527 -0.013 0.000 0.316 107 F C 0.283 176.045 175.800 -0.064 0.000 1.121 107 F CA -0.861 57.093 58.000 -0.077 0.000 0.911 107 F CB 2.189 41.112 39.000 -0.129 0.000 1.179 107 F HN 0.245 nan 8.300 nan 0.000 0.443 108 K N 3.131 123.532 120.400 0.002 0.000 2.227 108 K HA 0.527 4.841 4.320 -0.011 0.000 0.280 108 K C -1.010 175.556 176.600 -0.056 0.000 1.041 108 K CA -0.426 55.846 56.287 -0.024 0.000 0.905 108 K CB 1.078 33.532 32.500 -0.076 0.000 1.068 108 K HN 0.530 nan 8.250 nan 0.000 0.470 109 V N 6.629 126.545 119.914 0.003 0.000 2.446 109 V HA 0.062 4.176 4.120 -0.011 0.000 0.276 109 V C 0.474 176.465 176.094 -0.171 0.000 1.030 109 V CA -0.031 62.259 62.300 -0.016 0.000 1.033 109 V CB 0.607 32.517 31.823 0.147 0.000 0.993 109 V HN 0.800 nan 8.190 nan 0.000 0.477 110 M N 5.890 125.231 119.600 -0.432 0.000 2.528 110 M HA 0.679 5.153 4.480 -0.011 0.000 0.318 110 M C -0.176 175.633 176.300 -0.819 0.000 1.195 110 M CA -0.582 54.277 55.300 -0.736 0.000 1.000 110 M CB 1.649 33.488 32.600 -1.268 0.000 1.615 110 M HN 0.438 nan 8.290 nan 0.000 0.469 111 R N 0.926 121.081 120.500 -0.575 0.000 2.855 111 R HA 0.704 5.038 4.340 -0.011 0.000 0.266 111 R C -1.249 175.064 176.300 0.022 0.000 1.034 111 R CA -0.711 55.211 56.100 -0.298 0.000 0.944 111 R CB 1.501 31.655 30.300 -0.243 0.000 1.219 111 R HN 0.834 nan 8.270 nan 0.000 0.474 112 D N -2.623 117.827 120.400 0.083 0.000 2.610 112 D HA 0.144 4.777 4.640 -0.011 0.000 0.271 112 D C 0.603 176.925 176.300 0.037 0.000 1.174 112 D CA -0.506 53.569 54.000 0.125 0.000 0.949 112 D CB 0.471 41.397 40.800 0.209 0.000 1.430 112 D HN 0.397 nan 8.370 nan 0.000 0.467 113 T N -2.342 112.231 114.554 0.031 0.000 2.962 113 T HA -0.093 4.250 4.350 -0.011 0.000 0.270 113 T C 1.152 175.859 174.700 0.011 0.000 1.088 113 T CA 0.781 62.889 62.100 0.013 0.000 1.127 113 T CB -0.334 68.541 68.868 0.011 0.000 0.883 113 T HN 0.413 nan 8.240 nan 0.000 0.493 114 K N 0.928 121.338 120.400 0.017 0.000 2.525 114 K HA 0.239 4.552 4.320 -0.011 0.000 0.192 114 K C 1.512 178.129 176.600 0.028 0.000 1.029 114 K CA 0.366 56.665 56.287 0.020 0.000 1.029 114 K CB -0.273 32.238 32.500 0.017 0.000 0.814 114 K HN 0.586 nan 8.250 nan 0.000 0.503 115 G N 2.000 110.805 108.800 0.008 0.000 2.143 115 G HA2 -0.230 3.724 3.960 -0.011 0.000 0.248 115 G HA3 -0.230 3.724 3.960 -0.011 0.000 0.248 115 G C -0.054 174.830 174.900 -0.027 0.000 0.991 115 G CA -0.085 45.003 45.100 -0.021 0.000 0.689 115 G HN 0.279 nan 8.290 nan 0.000 0.522 116 N N -0.476 118.245 118.700 0.035 0.000 2.294 116 N HA 0.489 5.223 4.740 -0.011 0.000 0.248 116 N C -0.284 175.225 175.510 -0.002 0.000 1.300 116 N CA 0.418 53.555 53.050 0.144 0.000 0.925 116 N CB 0.288 38.874 38.487 0.164 0.000 1.188 116 N HN 0.307 nan 8.380 nan 0.000 0.512 117 Y N -0.727 119.731 120.300 0.264 0.000 2.442 117 Y HA 0.500 5.044 4.550 -0.011 0.000 0.344 117 Y C -0.472 175.685 175.900 0.428 0.000 0.976 117 Y CA -1.060 57.180 58.100 0.234 0.000 1.040 117 Y CB 1.400 39.981 38.460 0.201 0.000 1.228 117 Y HN 0.446 nan 8.280 nan 0.000 0.451 118 F N -0.220 119.902 119.950 0.287 0.000 2.678 118 F HA 0.587 5.108 4.527 -0.009 0.000 0.308 118 F C -1.352 174.560 175.800 0.187 0.000 1.118 118 F CA -1.192 56.979 58.000 0.286 0.000 0.959 118 F CB 0.917 39.982 39.000 0.108 0.000 1.305 118 F HN 0.310 nan 8.300 nan 0.000 0.443 119 L N -0.415 121.024 121.223 0.360 0.000 2.388 119 L HA 0.318 4.651 4.340 -0.011 0.000 0.209 119 L C 0.454 177.311 176.870 -0.021 0.000 1.061 119 L CA 0.501 55.330 54.840 -0.017 0.000 0.834 119 L CB 0.168 42.042 42.059 -0.308 0.000 1.029 119 L HN 0.782 nan 8.230 nan 0.000 0.473 120 W N -1.156 120.393 121.300 0.415 0.000 4.471 120 W HA 0.174 4.828 4.660 -0.010 0.000 0.614 120 W C 2.018 178.666 176.519 0.215 0.000 3.461 120 W CA 0.023 57.542 57.345 0.290 0.000 1.139 120 W CB -0.044 29.562 29.460 0.243 0.000 2.127 120 W HN -0.444 nan 8.180 nan 0.000 0.353 121 T N -0.422 114.370 114.554 0.397 0.000 3.004 121 T HA 0.038 4.381 4.350 -0.011 0.000 0.243 121 T C -0.019 174.653 174.700 -0.047 0.000 1.020 121 T CA 0.356 62.516 62.100 0.100 0.000 1.145 121 T CB -0.191 68.725 68.868 0.080 0.000 0.876 121 T HN -0.135 nan 8.240 nan 0.000 0.449 122 E N 2.159 122.355 120.200 -0.008 0.000 2.344 122 E HA 0.184 4.528 4.350 -0.011 0.000 0.270 122 E C -0.532 175.712 176.600 -0.594 0.000 1.021 122 E CA 0.333 56.539 56.400 -0.323 0.000 0.887 122 E CB 0.437 29.846 29.700 -0.485 0.000 0.997 122 E HN 0.207 nan 8.360 nan 0.000 0.429 123 K N 3.080 123.056 120.400 -0.706 0.000 2.123 123 K HA 0.474 4.788 4.320 -0.011 0.000 0.259 123 K C -0.998 175.019 176.600 -0.971 0.000 0.960 123 K CA -0.683 55.203 56.287 -0.669 0.000 0.872 123 K CB 1.025 33.348 32.500 -0.295 0.000 1.079 123 K HN 0.346 nan 8.250 nan 0.000 0.440 124 F N 1.638 121.650 119.950 0.104 0.000 2.565 124 F HA 0.295 4.816 4.527 -0.009 0.000 0.313 124 F C -1.669 174.235 175.800 0.174 0.000 1.091 124 F CA -2.253 55.794 58.000 0.077 0.000 0.915 124 F CB 1.701 40.731 39.000 0.050 0.000 1.208 124 F HN 0.394 nan 8.300 nan 0.000 0.453 125 P HA 0.045 nan 4.420 nan 0.000 0.245 125 P C -0.232 177.209 177.300 0.234 0.000 1.206 125 P CA 0.505 63.751 63.100 0.244 0.000 0.781 125 P CB 0.632 32.414 31.700 0.137 0.000 0.994 126 S N -1.481 114.267 115.700 0.081 0.000 2.607 126 S HA 0.319 4.782 4.470 -0.011 0.000 0.273 126 S C 0.492 174.764 174.600 -0.546 0.000 1.148 126 S CA -0.868 57.181 58.200 -0.251 0.000 0.833 126 S CB 1.147 64.287 63.200 -0.100 0.000 1.130 126 S HN -0.050 nan 8.310 nan 0.000 0.470 127 L N 1.140 121.863 121.223 -0.834 0.000 2.109 127 L HA 0.035 4.368 4.340 -0.011 0.000 0.207 127 L C 2.040 178.668 176.870 -0.403 0.000 1.086 127 L CA 1.966 56.423 54.840 -0.638 0.000 0.760 127 L CB -0.707 40.978 42.059 -0.624 0.000 0.910 127 L HN 0.931 nan 8.230 nan 0.000 0.437 128 N N 0.428 118.856 118.700 -0.453 0.000 2.120 128 N HA -0.240 4.494 4.740 -0.011 0.000 0.188 128 N C 1.789 177.041 175.510 -0.430 0.000 1.024 128 N CA 1.648 54.378 53.050 -0.533 0.000 0.852 128 N CB 0.019 37.879 38.487 -1.045 0.000 1.003 128 N HN 0.269 nan 8.380 nan 0.000 0.424 129 K N 0.034 120.187 120.400 -0.412 0.000 2.057 129 K HA -0.092 4.221 4.320 -0.011 0.000 0.207 129 K C 1.999 178.255 176.600 -0.574 0.000 1.049 129 K CA 0.979 57.078 56.287 -0.314 0.000 0.931 129 K CB -0.263 32.165 32.500 -0.121 0.000 0.714 129 K HN 0.242 nan 8.250 nan 0.000 0.440 130 L N 0.821 121.591 121.223 -0.755 0.000 2.017 130 L HA -0.208 4.126 4.340 -0.011 0.000 0.208 130 L C 2.036 178.586 176.870 -0.533 0.000 1.073 130 L CA 1.219 55.349 54.840 -1.183 0.000 0.745 130 L CB -0.185 41.599 42.059 -0.458 0.000 0.894 130 L HN -0.048 nan 8.230 nan 0.000 0.432 131 V N 0.233 119.946 119.914 -0.335 0.000 2.287 131 V HA -0.326 3.787 4.120 -0.011 0.000 0.248 131 V C 2.202 178.160 176.094 -0.226 0.000 1.053 131 V CA 2.184 64.335 62.300 -0.248 0.000 1.027 131 V CB -0.759 30.958 31.823 -0.177 0.000 0.646 131 V HN 0.520 nan 8.190 nan 0.000 0.447 132 D N -1.352 118.903 120.400 -0.242 0.000 2.144 132 D HA -0.180 4.454 4.640 -0.011 0.000 0.200 132 D C 1.906 178.104 176.300 -0.170 0.000 0.978 132 D CA 1.344 55.237 54.000 -0.177 0.000 0.833 132 D CB -0.256 40.448 40.800 -0.161 0.000 0.961 132 D HN 0.625 nan 8.370 nan 0.000 0.470 133 Y N -0.132 119.916 120.300 -0.420 0.000 2.293 133 Y HA -0.214 4.329 4.550 -0.012 0.000 0.291 133 Y C 1.438 177.052 175.900 -0.477 0.000 1.137 133 Y CA 1.395 59.229 58.100 -0.443 0.000 1.202 133 Y CB -0.271 37.824 38.460 -0.609 0.000 0.990 133 Y HN 0.009 nan 8.280 nan 0.000 0.537 134 Y N -0.078 120.157 120.300 -0.107 0.000 2.490 134 Y HA 0.087 4.631 4.550 -0.011 0.000 0.281 134 Y C 1.884 177.700 175.900 -0.140 0.000 1.174 134 Y CA -0.056 57.951 58.100 -0.154 0.000 1.295 134 Y CB 0.019 38.374 38.460 -0.175 0.000 1.062 134 Y HN 0.015 nan 8.280 nan 0.000 0.522 135 R N -0.672 119.802 120.500 -0.044 0.000 2.236 135 R HA -0.045 4.288 4.340 -0.011 0.000 0.208 135 R C 1.561 177.891 176.300 0.051 0.000 1.036 135 R CA 1.713 57.814 56.100 0.001 0.000 1.001 135 R CB -0.155 30.112 30.300 -0.055 0.000 0.896 135 R HN 0.327 nan 8.270 nan 0.000 0.464 136 T N -5.195 109.362 114.554 0.004 0.000 3.009 136 T HA 0.155 4.498 4.350 -0.011 0.000 0.267 136 T C 0.561 175.265 174.700 0.006 0.000 0.942 136 T CA -0.275 61.768 62.100 -0.095 0.000 0.883 136 T CB 0.793 69.556 68.868 -0.175 0.000 1.192 136 T HN -0.177 nan 8.240 nan 0.000 0.524 137 T N 2.053 116.580 114.554 -0.044 0.000 2.912 137 T HA 0.632 4.975 4.350 -0.011 0.000 0.288 137 T C -0.411 174.290 174.700 0.001 0.000 1.030 137 T CA -0.445 61.636 62.100 -0.033 0.000 1.020 137 T CB 1.860 70.366 68.868 -0.604 0.000 1.056 137 T HN 0.208 nan 8.240 nan 0.000 0.480 138 S N 1.247 116.838 115.700 -0.181 0.000 2.533 138 S HA 0.184 4.648 4.470 -0.011 0.000 0.282 138 S C 1.225 175.798 174.600 -0.046 0.000 1.304 138 S CA -0.512 57.422 58.200 -0.444 0.000 1.063 138 S CB -0.184 62.720 63.200 -0.492 0.000 0.881 138 S HN 0.677 nan 8.310 nan 0.000 0.493 139 I N 4.162 124.637 120.570 -0.159 0.000 3.059 139 I HA 0.063 4.226 4.170 -0.011 0.000 0.270 139 I C 0.862 176.950 176.117 -0.048 0.000 1.238 139 I CA 0.318 61.441 61.300 -0.296 0.000 1.478 139 I CB 0.100 37.686 38.000 -0.689 0.000 1.097 139 I HN 0.549 nan 8.210 nan 0.000 0.455 140 S N 0.375 116.048 115.700 -0.045 0.000 2.508 140 S HA 0.237 4.700 4.470 -0.011 0.000 0.284 140 S C 0.764 175.336 174.600 -0.047 0.000 1.192 140 S CA -0.638 57.647 58.200 0.142 0.000 1.070 140 S CB 0.929 64.179 63.200 0.084 0.000 1.004 140 S HN 0.092 nan 8.310 nan 0.000 0.493 141 K N 2.606 122.967 120.400 -0.065 0.000 2.358 141 K HA 0.217 4.530 4.320 -0.011 0.000 0.197 141 K C 1.016 177.565 176.600 -0.086 0.000 1.025 141 K CA 0.306 56.450 56.287 -0.239 0.000 1.104 141 K CB 0.279 32.442 32.500 -0.562 0.000 0.855 141 K HN 0.559 nan 8.250 nan 0.000 0.531 142 Q N 0.014 119.821 119.800 0.013 0.000 2.394 142 Q HA 0.166 4.499 4.340 -0.011 0.000 0.218 142 Q C 0.279 176.292 176.000 0.021 0.000 0.907 142 Q CA 0.783 56.605 55.803 0.032 0.000 0.919 142 Q CB 0.599 29.387 28.738 0.083 0.000 1.051 142 Q HN -0.028 nan 8.270 nan 0.000 0.538 143 K N -0.292 120.118 120.400 0.016 0.000 2.372 143 K HA 0.340 4.653 4.320 -0.011 0.000 0.251 143 K C -0.877 175.665 176.600 -0.097 0.000 1.055 143 K CA -0.576 55.701 56.287 -0.018 0.000 0.879 143 K CB 1.299 33.806 32.500 0.012 0.000 1.384 143 K HN -0.258 nan 8.250 nan 0.000 0.465 144 Q N 1.221 120.953 119.800 -0.113 0.000 2.368 144 Q HA 0.416 4.749 4.340 -0.011 0.000 0.256 144 Q C -1.127 174.663 176.000 -0.349 0.000 0.980 144 Q CA -0.467 55.196 55.803 -0.233 0.000 0.887 144 Q CB 1.283 29.995 28.738 -0.043 0.000 1.221 144 Q HN 0.260 nan 8.270 nan 0.000 0.458 145 V N 4.302 123.829 119.914 -0.645 0.000 2.567 145 V HA 0.452 4.566 4.120 -0.011 0.000 0.298 145 V C -1.003 174.644 176.094 -0.745 0.000 1.047 145 V CA -0.694 61.292 62.300 -0.523 0.000 0.880 145 V CB 1.117 32.648 31.823 -0.486 0.000 1.009 145 V HN 0.521 nan 8.190 nan 0.000 0.429 146 F N 3.882 123.771 119.950 -0.102 0.000 2.458 146 F HA 0.601 5.121 4.527 -0.012 0.000 0.336 146 F C 0.387 176.115 175.800 -0.120 0.000 1.114 146 F CA -0.863 57.075 58.000 -0.103 0.000 0.987 146 F CB 1.518 40.458 39.000 -0.101 0.000 1.130 146 F HN 0.216 nan 8.300 nan 0.000 0.458 147 L N 4.333 125.547 121.223 -0.015 0.000 2.514 147 L HA 0.253 4.586 4.340 -0.011 0.000 0.280 147 L C 0.159 177.034 176.870 0.009 0.000 1.223 147 L CA 0.336 55.128 54.840 -0.081 0.000 0.864 147 L CB 0.211 42.004 42.059 -0.444 0.000 1.118 147 L HN 0.652 nan 8.230 nan 0.000 0.494 148 R N 2.085 122.583 120.500 -0.003 0.000 2.673 148 R HA 0.479 4.813 4.340 -0.011 0.000 0.281 148 R C -1.473 174.580 176.300 -0.413 0.000 0.991 148 R CA -0.787 55.089 56.100 -0.373 0.000 0.896 148 R CB 2.433 32.160 30.300 -0.954 0.000 1.201 148 R HN 0.772 nan 8.270 nan 0.000 0.457 149 D N 0.000 120.244 120.400 -0.259 0.000 6.856 149 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 149 D CA 0.000 53.989 54.000 -0.017 0.000 0.868 149 D CB 0.000 40.708 40.800 -0.153 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683