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 3mvd_1_E DATA FIRST_RESID 40 DATA SEQUENCE RYRPGTVALR EIRRYQKSTE LLIRKLPFQR LVREIAQDFK TDLRFQSSAV DATA SEQUENCE MALQEASEAY LVALFEDTNL CAIHAKRVTI MPKDIQLARR IRGER 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.198 176.300 -0.169 0.000 0.893 40 R CA 0.000 56.021 56.100 -0.132 0.000 0.921 40 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 41 Y N 1.798 122.096 120.300 -0.003 0.000 2.346 41 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 41 Y C 1.241 177.139 175.900 -0.003 0.000 1.178 41 Y CA -0.157 57.941 58.100 -0.004 0.000 1.331 41 Y CB 0.740 39.198 38.460 -0.005 0.000 1.253 41 Y HN 0.181 nan 8.280 nan 0.000 0.529 42 R N 3.401 123.999 120.500 0.162 0.000 2.679 42 R HA 0.091 4.431 4.340 0.001 0.000 0.268 42 R C -2.427 173.920 176.300 0.079 0.000 1.044 42 R CA -1.589 54.564 56.100 0.088 0.000 1.105 42 R CB -0.194 30.145 30.300 0.065 0.000 0.989 42 R HN 0.346 nan 8.270 nan 0.000 0.447 43 P HA -0.061 nan 4.420 nan 0.000 0.260 43 P C 0.508 177.824 177.300 0.025 0.000 1.185 43 P CA 1.105 64.225 63.100 0.034 0.000 0.763 43 P CB 0.577 32.291 31.700 0.024 0.000 0.776 44 G N 2.494 111.304 108.800 0.016 0.000 2.313 44 G HA2 -0.282 3.679 3.960 0.001 0.000 0.215 44 G HA3 -0.282 3.679 3.960 0.001 0.000 0.215 44 G C 1.309 176.204 174.900 -0.008 0.000 1.023 44 G CA 0.400 45.502 45.100 0.003 0.000 0.626 44 G HN 0.424 nan 8.290 nan 0.000 0.503 45 T N 1.267 115.822 114.554 0.001 0.000 2.708 45 T HA -0.049 4.302 4.350 0.001 0.000 0.266 45 T C 2.483 177.118 174.700 -0.107 0.000 1.037 45 T CA 2.134 64.215 62.100 -0.032 0.000 1.146 45 T CB -0.279 68.603 68.868 0.022 0.000 0.865 45 T HN 0.377 nan 8.240 nan 0.000 0.435 46 V N 1.657 121.507 119.914 -0.107 0.000 2.515 46 V HA -0.080 4.041 4.120 0.001 0.000 0.250 46 V C 2.850 178.896 176.094 -0.079 0.000 1.058 46 V CA 1.318 63.534 62.300 -0.141 0.000 1.064 46 V CB -1.265 30.505 31.823 -0.088 0.000 0.675 46 V HN 0.502 nan 8.190 nan 0.000 0.461 47 A N 0.259 123.052 122.820 -0.044 0.000 1.865 47 A HA -0.188 4.133 4.320 0.001 0.000 0.217 47 A C 2.234 179.801 177.584 -0.028 0.000 1.191 47 A CA 1.920 53.941 52.037 -0.026 0.000 0.623 47 A CB -0.618 18.370 19.000 -0.020 0.000 0.826 47 A HN 0.484 nan 8.150 nan 0.000 0.444 48 L N -1.244 119.956 121.223 -0.038 0.000 2.079 48 L HA -0.203 4.138 4.340 0.001 0.000 0.210 48 L C 2.810 179.648 176.870 -0.052 0.000 1.081 48 L CA 1.757 56.574 54.840 -0.038 0.000 0.752 48 L CB -0.395 41.642 42.059 -0.038 0.000 0.896 48 L HN 0.460 nan 8.230 nan 0.000 0.433 49 R N 0.199 120.649 120.500 -0.083 0.000 2.081 49 R HA -0.174 4.166 4.340 0.001 0.000 0.235 49 R C 2.141 178.383 176.300 -0.098 0.000 1.131 49 R CA 1.479 57.514 56.100 -0.109 0.000 0.960 49 R CB -0.015 30.187 30.300 -0.163 0.000 0.856 49 R HN 0.424 nan 8.270 nan 0.000 0.436 50 E N 0.275 120.443 120.200 -0.054 0.000 2.051 50 E HA -0.201 4.149 4.350 0.001 0.000 0.192 50 E C 2.087 178.732 176.600 0.074 0.000 0.991 50 E CA 1.472 57.879 56.400 0.011 0.000 0.799 50 E CB -0.159 29.613 29.700 0.121 0.000 0.748 50 E HN 0.390 nan 8.360 nan 0.000 0.449 51 I N 1.140 121.740 120.570 0.050 0.000 2.118 51 I HA -0.350 3.820 4.170 0.001 0.000 0.241 51 I C 2.603 178.735 176.117 0.025 0.000 1.070 51 I CA 1.472 62.802 61.300 0.050 0.000 1.327 51 I CB -0.384 37.623 38.000 0.011 0.000 1.034 51 I HN 0.082 nan 8.210 nan 0.000 0.405 52 R N 0.114 120.600 120.500 -0.024 0.000 2.081 52 R HA -0.174 4.166 4.340 0.001 0.000 0.235 52 R C 2.454 178.706 176.300 -0.079 0.000 1.131 52 R CA 1.239 57.313 56.100 -0.044 0.000 0.960 52 R CB -0.478 29.789 30.300 -0.056 0.000 0.856 52 R HN 0.378 nan 8.270 nan 0.000 0.436 53 R N 0.464 120.868 120.500 -0.160 0.000 2.083 53 R HA -0.189 4.152 4.340 0.001 0.000 0.237 53 R C 1.647 177.770 176.300 -0.296 0.000 1.137 53 R CA 1.800 57.721 56.100 -0.299 0.000 0.951 53 R CB -0.248 29.737 30.300 -0.526 0.000 0.851 53 R HN 0.302 nan 8.270 nan 0.000 0.434 54 Y N 0.057 120.335 120.300 -0.036 0.000 2.475 54 Y HA 0.026 4.576 4.550 0.000 0.000 0.289 54 Y C 2.283 178.167 175.900 -0.026 0.000 1.121 54 Y CA 0.535 58.616 58.100 -0.032 0.000 1.257 54 Y CB 0.215 38.651 38.460 -0.039 0.000 1.026 54 Y HN 0.168 nan 8.280 nan 0.000 0.555 55 Q N 0.218 120.074 119.800 0.094 0.000 2.435 55 Q HA -0.129 4.211 4.340 0.001 0.000 0.207 55 Q C 1.879 177.892 176.000 0.023 0.000 0.956 55 Q CA 0.777 56.610 55.803 0.051 0.000 0.917 55 Q CB 0.123 28.880 28.738 0.031 0.000 0.997 55 Q HN 0.392 nan 8.270 nan 0.000 0.497 56 K N 0.387 120.787 120.400 0.001 0.000 2.323 56 K HA 0.010 4.330 4.320 0.001 0.000 0.197 56 K C 0.661 177.257 176.600 -0.008 0.000 1.043 56 K CA 0.409 56.687 56.287 -0.015 0.000 0.997 56 K CB 0.511 32.985 32.500 -0.043 0.000 0.807 56 K HN 0.103 nan 8.250 nan 0.000 0.497 57 S N -1.138 114.566 115.700 0.007 0.000 2.745 57 S HA 0.224 4.694 4.470 0.001 0.000 0.292 57 S C 0.676 175.301 174.600 0.041 0.000 1.127 57 S CA -0.140 58.072 58.200 0.019 0.000 1.007 57 S CB 1.469 64.682 63.200 0.021 0.000 1.165 57 S HN 0.189 nan 8.310 nan 0.000 0.544 58 T N -3.264 111.312 114.554 0.036 0.000 3.130 58 T HA 0.188 4.538 4.350 0.001 0.000 0.288 58 T C 0.306 175.021 174.700 0.025 0.000 0.936 58 T CA -0.182 61.936 62.100 0.029 0.000 0.897 58 T CB -0.319 68.558 68.868 0.016 0.000 1.178 58 T HN 0.790 nan 8.240 nan 0.000 0.543 59 E N 2.544 122.766 120.200 0.036 0.000 2.422 59 E HA 0.148 4.499 4.350 0.001 0.000 0.260 59 E C -0.341 176.265 176.600 0.010 0.000 1.108 59 E CA -0.371 56.043 56.400 0.024 0.000 0.943 59 E CB 0.718 30.440 29.700 0.037 0.000 0.961 59 E HN 0.491 nan 8.360 nan 0.000 0.443 60 L N 2.482 123.693 121.223 -0.020 0.000 2.426 60 L HA 0.031 4.371 4.340 0.001 0.000 0.271 60 L C 1.317 178.154 176.870 -0.055 0.000 1.169 60 L CA -0.223 54.583 54.840 -0.057 0.000 0.836 60 L CB 0.278 42.279 42.059 -0.097 0.000 1.112 60 L HN 0.547 nan 8.230 nan 0.000 0.465 61 L N 3.746 124.918 121.223 -0.085 0.000 2.616 61 L HA 0.285 4.625 4.340 0.001 0.000 0.229 61 L C 0.429 177.244 176.870 -0.093 0.000 1.110 61 L CA 0.119 54.892 54.840 -0.111 0.000 0.884 61 L CB 0.208 42.152 42.059 -0.192 0.000 1.115 61 L HN 0.494 nan 8.230 nan 0.000 0.481 62 I N 0.376 120.893 120.570 -0.088 0.000 2.437 62 I HA 0.232 4.403 4.170 0.001 0.000 0.298 62 I C 0.294 176.389 176.117 -0.036 0.000 0.984 62 I CA -0.866 60.403 61.300 -0.052 0.000 1.214 62 I CB 1.124 39.093 38.000 -0.051 0.000 1.365 62 I HN -0.007 nan 8.210 nan 0.000 0.469 63 R N 4.650 125.156 120.500 0.009 0.000 2.502 63 R HA -0.005 4.335 4.340 0.001 0.000 0.292 63 R C 0.794 177.124 176.300 0.050 0.000 0.998 63 R CA 0.138 56.252 56.100 0.023 0.000 1.056 63 R CB 0.209 30.529 30.300 0.033 0.000 0.939 63 R HN 0.560 nan 8.270 nan 0.000 0.411 64 K N 2.297 122.715 120.400 0.030 0.000 2.002 64 K HA -0.105 4.216 4.320 0.001 0.000 0.209 64 K C 2.019 178.683 176.600 0.105 0.000 1.048 64 K CA 1.285 57.601 56.287 0.049 0.000 0.930 64 K CB -0.103 32.408 32.500 0.019 0.000 0.714 64 K HN 0.390 nan 8.250 nan 0.000 0.438 65 L N 0.425 121.687 121.223 0.066 0.000 1.994 65 L HA -0.138 4.202 4.340 0.001 0.000 0.208 65 L C -0.768 176.135 176.870 0.054 0.000 1.071 65 L CA 1.407 56.278 54.840 0.052 0.000 0.745 65 L CB -1.256 40.821 42.059 0.030 0.000 0.892 65 L HN 0.132 nan 8.230 nan 0.000 0.431 66 P HA -0.244 nan 4.420 nan 0.000 0.216 66 P C 1.564 178.900 177.300 0.060 0.000 1.153 66 P CA 1.542 64.671 63.100 0.048 0.000 0.858 66 P CB -0.092 31.642 31.700 0.057 0.000 0.789 67 F N 0.479 120.410 119.950 -0.031 0.000 2.134 67 F HA -0.191 4.336 4.527 0.001 0.000 0.299 67 F C 2.499 178.257 175.800 -0.069 0.000 1.097 67 F CA 1.557 59.534 58.000 -0.039 0.000 1.264 67 F CB -0.644 38.339 39.000 -0.029 0.000 1.001 67 F HN -0.131 nan 8.300 nan 0.000 0.479 68 Q N 0.315 120.149 119.800 0.056 0.000 2.096 68 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 68 Q C 2.343 178.216 176.000 -0.212 0.000 0.982 68 Q CA 1.855 57.605 55.803 -0.089 0.000 0.850 68 Q CB -0.134 28.598 28.738 -0.011 0.000 0.901 68 Q HN 0.430 nan 8.270 nan 0.000 0.422 69 R N -0.079 120.338 120.500 -0.138 0.000 2.092 69 R HA -0.140 4.200 4.340 0.001 0.000 0.231 69 R C 2.409 178.598 176.300 -0.183 0.000 1.119 69 R CA 1.116 57.136 56.100 -0.133 0.000 0.970 69 R CB -0.452 29.804 30.300 -0.074 0.000 0.864 69 R HN 0.265 nan 8.270 nan 0.000 0.440 70 L N 1.032 122.116 121.223 -0.232 0.000 2.042 70 L HA -0.159 4.182 4.340 0.001 0.000 0.210 70 L C 2.050 178.725 176.870 -0.325 0.000 1.076 70 L CA 1.600 56.281 54.840 -0.265 0.000 0.749 70 L CB -0.381 41.489 42.059 -0.314 0.000 0.893 70 L HN -0.097 nan 8.230 nan 0.000 0.432 71 V N 0.057 119.685 119.914 -0.477 0.000 2.261 71 V HA -0.290 3.830 4.120 0.001 0.000 0.246 71 V C 2.715 178.617 176.094 -0.321 0.000 1.047 71 V CA 2.238 64.266 62.300 -0.452 0.000 1.015 71 V CB -0.673 30.788 31.823 -0.602 0.000 0.642 71 V HN 0.467 nan 8.190 nan 0.000 0.446 72 R N -0.141 120.155 120.500 -0.339 0.000 2.096 72 R HA -0.194 4.146 4.340 0.001 0.000 0.235 72 R C 2.367 178.628 176.300 -0.065 0.000 1.127 72 R CA 1.656 57.654 56.100 -0.169 0.000 0.968 72 R CB -0.337 29.883 30.300 -0.134 0.000 0.861 72 R HN 0.693 nan 8.270 nan 0.000 0.440 73 E N 1.368 121.505 120.200 -0.105 0.000 2.051 73 E HA -0.183 4.167 4.350 0.001 0.000 0.192 73 E C 1.930 178.471 176.600 -0.099 0.000 0.991 73 E CA 1.107 57.454 56.400 -0.089 0.000 0.799 73 E CB -0.023 29.621 29.700 -0.094 0.000 0.748 73 E HN 0.293 nan 8.360 nan 0.000 0.449 74 I N 0.969 121.480 120.570 -0.098 0.000 2.361 74 I HA -0.223 3.948 4.170 0.001 0.000 0.251 74 I C 2.506 178.566 176.117 -0.094 0.000 1.133 74 I CA 0.907 62.155 61.300 -0.087 0.000 1.413 74 I CB -0.288 37.701 38.000 -0.020 0.000 1.073 74 I HN 0.214 nan 8.210 nan 0.000 0.424 75 A N 0.052 122.904 122.820 0.054 0.000 2.014 75 A HA -0.200 4.121 4.320 0.001 0.000 0.218 75 A C 2.198 179.799 177.584 0.029 0.000 1.163 75 A CA 1.003 53.181 52.037 0.234 0.000 0.652 75 A CB -0.445 18.816 19.000 0.434 0.000 0.808 75 A HN 0.432 nan 8.150 nan 0.000 0.449 76 Q N -0.051 119.715 119.800 -0.057 0.000 2.133 76 Q HA -0.238 4.103 4.340 0.001 0.000 0.208 76 Q C 0.561 176.446 176.000 -0.192 0.000 0.991 76 Q CA 1.646 57.398 55.803 -0.085 0.000 0.867 76 Q CB -0.308 28.378 28.738 -0.085 0.000 0.911 76 Q HN 0.590 nan 8.270 nan 0.000 0.417 77 D N -1.061 119.073 120.400 -0.443 0.000 2.338 77 D HA -0.020 4.620 4.640 0.001 0.000 0.239 77 D C 0.451 176.378 176.300 -0.622 0.000 1.095 77 D CA 0.686 54.353 54.000 -0.556 0.000 0.888 77 D CB -0.039 40.368 40.800 -0.655 0.000 0.899 77 D HN 0.304 nan 8.370 nan 0.000 0.525 78 F N -0.349 119.605 119.950 0.007 0.000 2.577 78 F HA 0.292 4.820 4.527 0.000 0.000 0.282 78 F C 0.984 176.782 175.800 -0.004 0.000 0.957 78 F CA -0.519 57.482 58.000 0.001 0.000 1.168 78 F CB 0.861 39.863 39.000 0.004 0.000 0.958 78 F HN -0.347 nan 8.300 nan 0.000 0.702 79 K N 1.143 121.639 120.400 0.160 0.000 2.565 79 K HA 0.293 4.613 4.320 0.001 0.000 0.251 79 K C -0.819 175.810 176.600 0.047 0.000 0.956 79 K CA -0.481 55.854 56.287 0.081 0.000 0.809 79 K CB 1.780 34.319 32.500 0.066 0.000 1.267 79 K HN 0.074 nan 8.250 nan 0.000 0.438 80 T N 0.359 114.928 114.554 0.024 0.000 2.899 80 T HA 0.179 4.529 4.350 0.001 0.000 0.295 80 T C -0.036 174.676 174.700 0.020 0.000 1.033 80 T CA -0.252 61.858 62.100 0.016 0.000 1.084 80 T CB 0.594 69.465 68.868 0.005 0.000 0.979 80 T HN 0.737 nan 8.240 nan 0.000 0.532 81 D N 0.168 120.583 120.400 0.026 0.000 2.708 81 D HA -0.140 4.500 4.640 0.001 0.000 0.236 81 D C -0.240 176.077 176.300 0.028 0.000 1.146 81 D CA 0.363 54.380 54.000 0.028 0.000 0.662 81 D CB -1.129 39.680 40.800 0.016 0.000 1.059 81 D HN 0.602 nan 8.370 nan 0.000 0.428 82 L N 0.108 121.359 121.223 0.045 0.000 2.426 82 L HA 0.194 4.534 4.340 0.001 0.000 0.271 82 L C 1.332 178.221 176.870 0.032 0.000 1.169 82 L CA 0.208 55.047 54.840 -0.001 0.000 0.836 82 L CB 0.666 42.719 42.059 -0.009 0.000 1.112 82 L HN -0.135 nan 8.230 nan 0.000 0.465 83 R N 2.454 122.914 120.500 -0.068 0.000 2.668 83 R HA 0.578 4.918 4.340 0.001 0.000 0.279 83 R C -1.435 174.782 176.300 -0.139 0.000 0.976 83 R CA -0.617 55.488 56.100 0.007 0.000 0.978 83 R CB 1.723 32.026 30.300 0.005 0.000 1.133 83 R HN 0.278 nan 8.270 nan 0.000 0.484 84 F N 0.472 120.433 119.950 0.018 0.000 2.551 84 F HA 0.295 4.823 4.527 0.001 0.000 0.316 84 F C 0.291 176.104 175.800 0.023 0.000 1.089 84 F CA -0.738 57.276 58.000 0.022 0.000 0.915 84 F CB 2.060 41.077 39.000 0.027 0.000 1.186 84 F HN 0.212 nan 8.300 nan 0.000 0.456 85 Q N 0.993 120.902 119.800 0.182 0.000 2.327 85 Q HA 0.171 4.511 4.340 0.001 0.000 0.254 85 Q C 1.145 177.239 176.000 0.156 0.000 0.952 85 Q CA 0.066 55.946 55.803 0.129 0.000 0.884 85 Q CB 1.449 30.235 28.738 0.080 0.000 1.224 85 Q HN 0.898 nan 8.270 nan 0.000 0.422 86 S N 0.862 116.628 115.700 0.109 0.000 2.374 86 S HA -0.251 4.219 4.470 0.001 0.000 0.227 86 S C 1.903 176.557 174.600 0.089 0.000 1.037 86 S CA 1.772 60.027 58.200 0.092 0.000 1.024 86 S CB -0.516 62.721 63.200 0.063 0.000 0.861 86 S HN 0.737 nan 8.310 nan 0.000 0.456 87 S N 2.663 118.409 115.700 0.077 0.000 2.419 87 S HA 0.107 4.577 4.470 0.001 0.000 0.233 87 S C 1.995 176.648 174.600 0.088 0.000 1.016 87 S CA 0.790 59.030 58.200 0.067 0.000 0.974 87 S CB -0.874 62.356 63.200 0.051 0.000 0.786 87 S HN 0.825 nan 8.310 nan 0.000 0.492 88 A N 1.755 124.651 122.820 0.126 0.000 1.855 88 A HA 0.104 4.424 4.320 0.001 0.000 0.215 88 A C 2.417 180.114 177.584 0.188 0.000 1.191 88 A CA 1.527 53.666 52.037 0.170 0.000 0.613 88 A CB -1.145 18.001 19.000 0.243 0.000 0.829 88 A HN 0.441 nan 8.150 nan 0.000 0.442 89 V N 0.091 120.113 119.914 0.180 0.000 2.392 89 V HA -0.293 3.828 4.120 0.001 0.000 0.249 89 V C 2.679 178.874 176.094 0.169 0.000 1.059 89 V CA 1.994 64.377 62.300 0.139 0.000 1.051 89 V CB -0.721 31.138 31.823 0.060 0.000 0.658 89 V HN 0.482 nan 8.190 nan 0.000 0.455 90 M N -0.125 119.536 119.600 0.101 0.000 2.132 90 M HA -0.064 4.417 4.480 0.001 0.000 0.263 90 M C 2.434 178.754 176.300 0.034 0.000 1.065 90 M CA 2.092 57.417 55.300 0.042 0.000 1.122 90 M CB -1.489 31.128 32.600 0.028 0.000 1.365 90 M HN 0.401 nan 8.290 nan 0.000 0.411 91 A N 0.095 122.953 122.820 0.063 0.000 1.972 91 A HA -0.125 4.195 4.320 0.001 0.000 0.219 91 A C 2.322 179.949 177.584 0.072 0.000 1.169 91 A CA 1.255 53.326 52.037 0.057 0.000 0.635 91 A CB -0.856 18.183 19.000 0.064 0.000 0.810 91 A HN 0.466 nan 8.150 nan 0.000 0.446 92 L N -1.325 119.975 121.223 0.128 0.000 2.072 92 L HA -0.193 4.147 4.340 0.001 0.000 0.205 92 L C 2.871 179.851 176.870 0.183 0.000 1.079 92 L CA 1.659 56.614 54.840 0.191 0.000 0.752 92 L CB -0.411 41.812 42.059 0.273 0.000 0.906 92 L HN 0.556 nan 8.230 nan 0.000 0.436 93 Q N -0.223 119.581 119.800 0.008 0.000 2.079 93 Q HA -0.206 4.134 4.340 0.001 0.000 0.200 93 Q C 2.105 177.965 176.000 -0.233 0.000 0.974 93 Q CA 1.215 56.715 55.803 -0.506 0.000 0.840 93 Q CB 0.211 28.449 28.738 -0.833 0.000 0.898 93 Q HN 0.367 nan 8.270 nan 0.000 0.430 94 E N 0.332 120.469 120.200 -0.105 0.000 2.038 94 E HA -0.220 4.130 4.350 0.001 0.000 0.195 94 E C 1.903 178.501 176.600 -0.003 0.000 1.000 94 E CA 1.290 57.661 56.400 -0.048 0.000 0.803 94 E CB -0.403 29.287 29.700 -0.017 0.000 0.750 94 E HN 0.467 nan 8.360 nan 0.000 0.448 95 A N 1.135 123.971 122.820 0.026 0.000 1.883 95 A HA -0.199 4.121 4.320 0.001 0.000 0.217 95 A C 2.550 180.190 177.584 0.094 0.000 1.186 95 A CA 2.175 54.246 52.037 0.057 0.000 0.624 95 A CB -0.699 18.332 19.000 0.052 0.000 0.822 95 A HN 0.213 nan 8.150 nan 0.000 0.444 96 S N -0.230 115.529 115.700 0.099 0.000 2.353 96 S HA -0.192 4.278 4.470 0.001 0.000 0.222 96 S C 1.869 176.564 174.600 0.158 0.000 1.035 96 S CA 1.657 59.953 58.200 0.159 0.000 1.025 96 S CB -0.380 62.963 63.200 0.239 0.000 0.902 96 S HN 0.705 nan 8.310 nan 0.000 0.440 97 E N 1.071 121.301 120.200 0.049 0.000 2.150 97 E HA -0.027 4.323 4.350 0.001 0.000 0.193 97 E C 2.338 178.974 176.600 0.059 0.000 0.985 97 E CA 0.828 57.249 56.400 0.035 0.000 0.814 97 E CB -0.225 29.449 29.700 -0.044 0.000 0.752 97 E HN 0.507 nan 8.360 nan 0.000 0.466 98 A N 0.966 123.824 122.820 0.063 0.000 1.930 98 A HA -0.207 4.113 4.320 0.001 0.000 0.217 98 A C 2.021 179.657 177.584 0.087 0.000 1.175 98 A CA 1.240 53.315 52.037 0.064 0.000 0.627 98 A CB -0.663 18.372 19.000 0.059 0.000 0.815 98 A HN 0.403 nan 8.150 nan 0.000 0.443 99 Y N 0.481 120.784 120.300 0.005 0.000 2.163 99 Y HA -0.122 4.428 4.550 0.001 0.000 0.288 99 Y C 1.907 177.791 175.900 -0.028 0.000 1.136 99 Y CA 1.799 59.894 58.100 -0.008 0.000 1.147 99 Y CB -0.289 38.168 38.460 -0.004 0.000 0.987 99 Y HN 0.198 nan 8.280 nan 0.000 0.509 100 L N -1.114 120.061 121.223 -0.079 0.000 2.027 100 L HA -0.195 4.145 4.340 0.001 0.000 0.206 100 L C 2.413 179.224 176.870 -0.098 0.000 1.074 100 L CA 1.126 55.842 54.840 -0.206 0.000 0.745 100 L CB -0.848 41.240 42.059 0.048 0.000 0.898 100 L HN 0.116 nan 8.230 nan 0.000 0.433 101 V N 0.406 120.358 119.914 0.063 0.000 2.282 101 V HA -0.354 3.766 4.120 0.001 0.000 0.249 101 V C 2.772 178.896 176.094 0.050 0.000 1.057 101 V CA 2.044 64.421 62.300 0.127 0.000 1.032 101 V CB -0.915 30.948 31.823 0.067 0.000 0.645 101 V HN 0.511 nan 8.190 nan 0.000 0.447 102 A N -0.562 122.227 122.820 -0.052 0.000 1.930 102 A HA -0.170 4.150 4.320 0.001 0.000 0.217 102 A C 2.138 179.631 177.584 -0.153 0.000 1.175 102 A CA 1.909 53.898 52.037 -0.080 0.000 0.627 102 A CB -0.544 18.407 19.000 -0.081 0.000 0.815 102 A HN 0.451 nan 8.150 nan 0.000 0.443 103 L N -1.241 119.782 121.223 -0.333 0.000 2.083 103 L HA -0.056 4.285 4.340 0.001 0.000 0.209 103 L C 2.138 178.830 176.870 -0.297 0.000 1.083 103 L CA 1.776 56.361 54.840 -0.426 0.000 0.752 103 L CB -0.751 40.871 42.059 -0.729 0.000 0.899 103 L HN 0.421 nan 8.230 nan 0.000 0.433 104 F N -0.134 119.739 119.950 -0.130 0.000 2.234 104 F HA -0.159 4.368 4.527 0.000 0.000 0.299 104 F C 2.354 178.119 175.800 -0.060 0.000 1.087 104 F CA 1.126 59.078 58.000 -0.080 0.000 1.340 104 F CB -0.158 38.801 39.000 -0.068 0.000 1.031 104 F HN 0.191 nan 8.300 nan 0.000 0.500 105 E N 0.263 120.525 120.200 0.104 0.000 2.051 105 E HA -0.205 4.145 4.350 0.001 0.000 0.192 105 E C 1.595 178.208 176.600 0.022 0.000 0.991 105 E CA 1.510 57.942 56.400 0.052 0.000 0.799 105 E CB -0.211 29.503 29.700 0.024 0.000 0.748 105 E HN 0.368 nan 8.360 nan 0.000 0.449 106 D N 0.109 120.500 120.400 -0.015 0.000 2.117 106 D HA -0.103 4.537 4.640 0.001 0.000 0.198 106 D C 1.979 178.269 176.300 -0.016 0.000 0.982 106 D CA 1.292 55.274 54.000 -0.029 0.000 0.828 106 D CB -0.556 40.207 40.800 -0.062 0.000 0.967 106 D HN 0.049 nan 8.370 nan 0.000 0.464 107 T N 0.729 115.275 114.554 -0.014 0.000 2.684 107 T HA -0.202 4.148 4.350 0.001 0.000 0.267 107 T C 1.715 176.446 174.700 0.053 0.000 1.036 107 T CA 1.443 63.553 62.100 0.017 0.000 1.148 107 T CB -0.380 68.516 68.868 0.047 0.000 0.863 107 T HN 0.070 nan 8.240 nan 0.000 0.436 108 N N 1.010 119.754 118.700 0.073 0.000 2.149 108 N HA -0.014 4.726 4.740 0.001 0.000 0.188 108 N C 1.717 177.256 175.510 0.048 0.000 1.019 108 N CA 1.023 54.111 53.050 0.063 0.000 0.857 108 N CB -0.505 38.018 38.487 0.060 0.000 0.997 108 N HN 0.378 nan 8.380 nan 0.000 0.426 109 L N -0.577 120.668 121.223 0.037 0.000 2.141 109 L HA -0.158 4.182 4.340 0.001 0.000 0.209 109 L C 2.339 179.243 176.870 0.056 0.000 1.094 109 L CA 0.667 55.530 54.840 0.038 0.000 0.763 109 L CB -0.360 41.708 42.059 0.014 0.000 0.908 109 L HN 0.282 nan 8.230 nan 0.000 0.437 110 C N -0.442 118.881 119.300 0.038 0.000 2.446 110 C HA -0.075 4.386 4.460 0.001 0.000 0.277 110 C C 3.125 178.174 174.990 0.099 0.000 1.275 110 C CA 0.592 59.641 59.018 0.051 0.000 1.727 110 C CB -0.927 26.822 27.740 0.016 0.000 2.010 110 C HN 0.609 nan 8.230 nan 0.000 0.486 111 A N 0.958 123.821 122.820 0.072 0.000 1.845 111 A HA -0.146 4.175 4.320 0.001 0.000 0.215 111 A C 2.016 179.640 177.584 0.066 0.000 1.195 111 A CA 1.761 53.837 52.037 0.064 0.000 0.616 111 A CB -0.706 18.325 19.000 0.051 0.000 0.832 111 A HN 0.574 nan 8.150 nan 0.000 0.443 112 I N -1.181 119.428 120.570 0.066 0.000 2.264 112 I HA -0.322 3.848 4.170 0.001 0.000 0.248 112 I C 2.507 178.665 176.117 0.069 0.000 1.111 112 I CA 1.987 63.321 61.300 0.056 0.000 1.382 112 I CB -0.599 37.432 38.000 0.052 0.000 1.060 112 I HN 0.587 nan 8.210 nan 0.000 0.418 113 H N 1.442 120.516 119.070 0.007 0.000 2.319 113 H HA -0.127 4.430 4.556 0.001 0.000 0.299 113 H C 1.962 177.293 175.328 0.006 0.000 1.092 113 H CA 1.816 57.868 56.048 0.006 0.000 1.302 113 H CB -0.018 29.747 29.762 0.005 0.000 1.373 113 H HN 0.308 nan 8.280 nan 0.000 0.497 114 A N 0.148 122.990 122.820 0.036 0.000 2.265 114 A HA 0.079 4.399 4.320 0.001 0.000 0.213 114 A C 0.650 178.212 177.584 -0.037 0.000 1.255 114 A CA 0.592 52.616 52.037 -0.021 0.000 0.862 114 A CB -0.573 18.453 19.000 0.043 0.000 0.852 114 A HN 0.629 nan 8.150 nan 0.000 0.484 115 K N -1.465 118.907 120.400 -0.048 0.000 3.160 115 K HA -0.190 4.131 4.320 0.001 0.000 0.280 115 K C 0.007 176.600 176.600 -0.010 0.000 1.154 115 K CA 1.111 57.377 56.287 -0.034 0.000 0.822 115 K CB -1.187 31.285 32.500 -0.046 0.000 1.239 115 K HN 0.687 nan 8.250 nan 0.000 0.489 116 R N -0.298 120.205 120.500 0.004 0.000 2.875 116 R HA 0.467 4.808 4.340 0.001 0.000 0.251 116 R C 1.110 177.419 176.300 0.015 0.000 1.123 116 R CA -0.124 55.983 56.100 0.011 0.000 1.064 116 R CB 1.289 31.599 30.300 0.017 0.000 1.205 116 R HN 0.060 nan 8.270 nan 0.000 0.503 117 V N -3.291 116.632 119.914 0.014 0.000 3.330 117 V HA 0.284 4.404 4.120 0.001 0.000 0.309 117 V C -0.239 175.863 176.094 0.014 0.000 1.481 117 V CA -0.176 62.133 62.300 0.014 0.000 1.068 117 V CB 1.053 32.881 31.823 0.008 0.000 0.935 117 V HN 0.565 nan 8.190 nan 0.000 0.453 118 T N 4.654 119.218 114.554 0.017 0.000 2.791 118 T HA 0.639 4.990 4.350 0.001 0.000 0.288 118 T C 0.053 174.771 174.700 0.029 0.000 0.999 118 T CA -0.185 61.925 62.100 0.017 0.000 0.952 118 T CB 1.494 70.370 68.868 0.014 0.000 0.938 118 T HN 0.560 nan 8.240 nan 0.000 0.444 119 I N 1.637 122.229 120.570 0.037 0.000 2.692 119 I HA 0.501 4.671 4.170 0.001 0.000 0.284 119 I C -0.267 175.884 176.117 0.057 0.000 1.159 119 I CA -0.167 61.169 61.300 0.060 0.000 1.423 119 I CB 0.331 38.391 38.000 0.099 0.000 1.380 119 I HN 0.505 nan 8.210 nan 0.000 0.580 120 M N 5.114 124.747 119.600 0.055 0.000 2.658 120 M HA 0.402 4.882 4.480 0.001 0.000 0.295 120 M C -1.986 174.341 176.300 0.045 0.000 1.248 120 M CA -1.489 53.839 55.300 0.046 0.000 0.843 120 M CB 2.116 34.736 32.600 0.034 0.000 1.749 120 M HN 0.257 nan 8.290 nan 0.000 0.464 121 P HA -0.219 nan 4.420 nan 0.000 0.216 121 P C 0.687 177.999 177.300 0.020 0.000 1.153 121 P CA 1.712 64.830 63.100 0.029 0.000 0.858 121 P CB -0.162 31.553 31.700 0.025 0.000 0.789 122 K N -0.690 119.723 120.400 0.021 0.000 2.113 122 K HA -0.199 4.121 4.320 0.001 0.000 0.208 122 K C 1.559 178.169 176.600 0.016 0.000 1.047 122 K CA 1.906 58.204 56.287 0.018 0.000 0.928 122 K CB -1.066 31.447 32.500 0.021 0.000 0.716 122 K HN 0.068 nan 8.250 nan 0.000 0.446 123 D N 1.278 121.692 120.400 0.023 0.000 2.117 123 D HA -0.100 4.540 4.640 0.001 0.000 0.197 123 D C 2.097 178.397 176.300 0.000 0.000 0.987 123 D CA 1.244 55.257 54.000 0.021 0.000 0.829 123 D CB -0.163 40.659 40.800 0.038 0.000 0.961 123 D HN 0.301 nan 8.370 nan 0.000 0.460 124 I N 0.816 121.383 120.570 -0.006 0.000 2.286 124 I HA -0.274 3.896 4.170 0.001 0.000 0.248 124 I C 2.390 178.484 176.117 -0.038 0.000 1.115 124 I CA 1.053 62.326 61.300 -0.045 0.000 1.392 124 I CB -0.219 37.747 38.000 -0.057 0.000 1.065 124 I HN -0.024 nan 8.210 nan 0.000 0.418 125 Q N 0.188 119.978 119.800 -0.016 0.000 2.079 125 Q HA -0.216 4.124 4.340 0.001 0.000 0.200 125 Q C 2.240 178.233 176.000 -0.012 0.000 0.974 125 Q CA 1.312 57.109 55.803 -0.010 0.000 0.840 125 Q CB -0.211 28.526 28.738 -0.001 0.000 0.898 125 Q HN 0.361 nan 8.270 nan 0.000 0.430 126 L N 0.684 121.900 121.223 -0.012 0.000 2.056 126 L HA -0.097 4.244 4.340 0.001 0.000 0.207 126 L C 2.132 178.985 176.870 -0.029 0.000 1.078 126 L CA 2.050 56.880 54.840 -0.017 0.000 0.749 126 L CB -0.911 41.140 42.059 -0.014 0.000 0.901 126 L HN 0.137 nan 8.230 nan 0.000 0.433 127 A N -0.106 122.692 122.820 -0.036 0.000 1.865 127 A HA -0.247 4.073 4.320 0.001 0.000 0.217 127 A C 2.416 179.975 177.584 -0.041 0.000 1.191 127 A CA 2.070 54.078 52.037 -0.048 0.000 0.623 127 A CB -0.599 18.360 19.000 -0.067 0.000 0.826 127 A HN 0.532 nan 8.150 nan 0.000 0.444 128 R N -1.188 119.290 120.500 -0.036 0.000 2.092 128 R HA -0.123 4.217 4.340 0.001 0.000 0.231 128 R C 2.421 178.718 176.300 -0.004 0.000 1.119 128 R CA 1.412 57.504 56.100 -0.014 0.000 0.970 128 R CB -0.307 29.991 30.300 -0.002 0.000 0.864 128 R HN 0.516 nan 8.270 nan 0.000 0.440 129 R N 1.834 122.329 120.500 -0.009 0.000 2.080 129 R HA -0.085 4.255 4.340 0.001 0.000 0.236 129 R C 1.893 178.188 176.300 -0.009 0.000 1.137 129 R CA 1.681 57.777 56.100 -0.007 0.000 0.943 129 R CB -0.713 29.583 30.300 -0.008 0.000 0.846 129 R HN 0.212 nan 8.270 nan 0.000 0.431 130 I N 0.291 120.851 120.570 -0.017 0.000 2.361 130 I HA -0.201 3.970 4.170 0.001 0.000 0.251 130 I C 2.324 178.433 176.117 -0.014 0.000 1.133 130 I CA 1.249 62.537 61.300 -0.020 0.000 1.413 130 I CB -0.309 37.671 38.000 -0.033 0.000 1.073 130 I HN 0.200 nan 8.210 nan 0.000 0.424 131 R N 0.774 121.268 120.500 -0.010 0.000 2.189 131 R HA -0.039 4.302 4.340 0.001 0.000 0.223 131 R C 1.474 177.779 176.300 0.009 0.000 1.092 131 R CA 0.881 56.981 56.100 0.001 0.000 0.989 131 R CB -0.157 30.149 30.300 0.009 0.000 0.876 131 R HN 0.550 nan 8.270 nan 0.000 0.457 132 G N 0.809 109.613 108.800 0.006 0.000 2.132 132 G HA2 -0.264 3.696 3.960 0.001 0.000 0.234 132 G HA3 -0.264 3.696 3.960 0.001 0.000 0.234 132 G C 0.363 175.270 174.900 0.012 0.000 0.989 132 G CA 0.298 45.402 45.100 0.007 0.000 0.676 132 G HN 0.438 nan 8.290 nan 0.000 0.522 133 E N -0.308 119.904 120.200 0.020 0.000 2.478 133 E HA 0.329 4.679 4.350 0.001 0.000 0.194 133 E C 1.689 178.300 176.600 0.018 0.000 1.045 133 E CA 0.916 57.333 56.400 0.027 0.000 0.868 133 E CB 0.086 29.819 29.700 0.056 0.000 0.885 133 E HN 0.894 nan 8.360 nan 0.000 0.505 134 R N 0.000 120.507 120.500 0.011 0.000 2.786 134 R HA 0.000 4.340 4.340 0.001 0.000 0.208 134 R CA 0.000 56.105 56.100 0.008 0.000 0.921 134 R CB 0.000 30.304 30.300 0.007 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535