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 3kwq_1_E DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQES TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.280 177.300 -0.034 0.000 1.155 38 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 38 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 39 H N 3.463 122.475 119.070 -0.097 0.000 2.691 39 H HA 0.500 5.056 4.556 0.000 0.000 0.281 39 H C -0.795 174.414 175.328 -0.199 0.000 1.121 39 H CA -0.240 55.711 56.048 -0.162 0.000 1.254 39 H CB 1.296 30.959 29.762 -0.164 0.000 1.390 39 H HN 0.485 nan 8.280 nan 0.000 0.491 40 R N 5.109 125.422 120.500 -0.310 0.000 2.538 40 R HA 0.216 4.556 4.340 0.000 0.000 0.292 40 R C -1.317 174.829 176.300 -0.255 0.000 1.008 40 R CA -0.663 55.330 56.100 -0.180 0.000 0.896 40 R CB 1.081 31.343 30.300 -0.063 0.000 1.187 40 R HN 0.319 nan 8.270 nan 0.000 0.440 41 Y N 2.797 123.071 120.300 -0.044 0.000 2.511 41 Y HA 0.141 4.691 4.550 0.000 0.000 0.332 41 Y C 0.967 176.842 175.900 -0.042 0.000 1.177 41 Y CA 0.148 58.218 58.100 -0.050 0.000 1.422 41 Y CB 0.668 39.127 38.460 -0.002 0.000 1.271 41 Y HN 0.337 nan 8.280 nan 0.000 0.550 42 R N 4.659 125.224 120.500 0.109 0.000 2.694 42 R HA 0.130 4.470 4.340 0.000 0.000 0.268 42 R C -2.314 174.023 176.300 0.062 0.000 1.061 42 R CA -1.660 54.472 56.100 0.053 0.000 1.133 42 R CB -0.115 30.201 30.300 0.027 0.000 1.020 42 R HN 0.417 nan 8.270 nan 0.000 0.475 43 P HA 0.004 nan 4.420 nan 0.000 0.270 43 P C 0.253 177.560 177.300 0.013 0.000 1.242 43 P CA 0.443 63.557 63.100 0.024 0.000 0.768 43 P CB 1.037 32.747 31.700 0.015 0.000 0.820 44 G N 2.859 111.662 108.800 0.004 0.000 2.421 44 G HA2 -0.192 3.768 3.960 0.000 0.000 0.188 44 G HA3 -0.192 3.768 3.960 0.000 0.000 0.188 44 G C 0.935 175.825 174.900 -0.016 0.000 1.001 44 G CA 0.188 45.285 45.100 -0.007 0.000 0.693 44 G HN 0.437 nan 8.290 nan 0.000 0.479 45 T N 0.842 115.390 114.554 -0.010 0.000 3.035 45 T HA 0.181 4.531 4.350 0.000 0.000 0.259 45 T C 2.364 176.994 174.700 -0.116 0.000 1.078 45 T CA 1.490 63.567 62.100 -0.037 0.000 1.132 45 T CB 0.312 69.193 68.868 0.022 0.000 0.900 45 T HN 0.229 nan 8.240 nan 0.000 0.480 46 V N 1.435 121.287 119.914 -0.102 0.000 2.788 46 V HA 0.093 4.213 4.120 0.000 0.000 0.251 46 V C 2.764 178.796 176.094 -0.103 0.000 1.068 46 V CA 1.096 63.309 62.300 -0.145 0.000 1.090 46 V CB -0.982 30.785 31.823 -0.093 0.000 0.710 46 V HN 0.445 nan 8.190 nan 0.000 0.467 47 A N 0.814 123.595 122.820 -0.065 0.000 1.835 47 A HA -0.152 4.168 4.320 0.000 0.000 0.215 47 A C 2.173 179.720 177.584 -0.061 0.000 1.199 47 A CA 1.837 53.843 52.037 -0.051 0.000 0.615 47 A CB -0.723 18.256 19.000 -0.036 0.000 0.838 47 A HN 0.453 nan 8.150 nan 0.000 0.444 48 L N -1.001 120.187 121.223 -0.059 0.000 2.129 48 L HA -0.225 4.115 4.340 0.000 0.000 0.212 48 L C 2.822 179.642 176.870 -0.083 0.000 1.087 48 L CA 1.621 56.426 54.840 -0.058 0.000 0.757 48 L CB -0.557 41.473 42.059 -0.048 0.000 0.896 48 L HN 0.440 nan 8.230 nan 0.000 0.434 49 R N 0.401 120.833 120.500 -0.114 0.000 2.092 49 R HA -0.158 4.182 4.340 0.000 0.000 0.231 49 R C 2.097 178.293 176.300 -0.172 0.000 1.119 49 R CA 1.495 57.508 56.100 -0.146 0.000 0.970 49 R CB 0.000 30.186 30.300 -0.190 0.000 0.864 49 R HN 0.485 nan 8.270 nan 0.000 0.440 50 E N 0.171 120.271 120.200 -0.165 0.000 2.072 50 E HA -0.138 4.212 4.350 0.000 0.000 0.190 50 E C 2.108 178.618 176.600 -0.151 0.000 0.982 50 E CA 1.017 57.282 56.400 -0.226 0.000 0.803 50 E CB -0.045 29.599 29.700 -0.094 0.000 0.755 50 E HN 0.324 nan 8.360 nan 0.000 0.453 51 I N 1.216 121.751 120.570 -0.058 0.000 2.069 51 I HA -0.364 3.806 4.170 0.000 0.000 0.237 51 I C 2.560 178.659 176.117 -0.031 0.000 1.053 51 I CA 1.523 62.816 61.300 -0.012 0.000 1.311 51 I CB -0.395 37.593 38.000 -0.019 0.000 1.030 51 I HN 0.089 nan 8.210 nan 0.000 0.398 52 R N 0.155 120.618 120.500 -0.061 0.000 2.113 52 R HA -0.255 4.085 4.340 0.000 0.000 0.244 52 R C 2.422 178.671 176.300 -0.085 0.000 1.142 52 R CA 1.893 57.957 56.100 -0.060 0.000 0.953 52 R CB -0.608 29.651 30.300 -0.068 0.000 0.860 52 R HN 0.395 nan 8.270 nan 0.000 0.438 53 R N 0.466 120.863 120.500 -0.171 0.000 2.080 53 R HA -0.201 4.139 4.340 0.000 0.000 0.236 53 R C 1.908 178.095 176.300 -0.189 0.000 1.137 53 R CA 1.905 57.851 56.100 -0.257 0.000 0.943 53 R CB -0.399 29.606 30.300 -0.491 0.000 0.846 53 R HN 0.358 nan 8.270 nan 0.000 0.431 54 Y N 0.268 120.549 120.300 -0.032 0.000 2.373 54 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 54 Y C 2.385 178.272 175.900 -0.022 0.000 1.129 54 Y CA 0.569 58.652 58.100 -0.028 0.000 1.226 54 Y CB 0.232 38.671 38.460 -0.035 0.000 1.000 54 Y HN 0.257 nan 8.280 nan 0.000 0.549 55 Q N 0.129 119.996 119.800 0.110 0.000 2.435 55 Q HA -0.124 4.216 4.340 0.000 0.000 0.207 55 Q C 1.267 177.292 176.000 0.041 0.000 0.956 55 Q CA 0.808 56.649 55.803 0.064 0.000 0.917 55 Q CB 0.040 28.800 28.738 0.036 0.000 0.997 55 Q HN 0.638 nan 8.270 nan 0.000 0.497 56 E N 0.574 120.793 120.200 0.031 0.000 2.385 56 E HA -0.018 4.332 4.350 0.000 0.000 0.194 56 E C 0.556 177.172 176.600 0.026 0.000 1.013 56 E CA 0.320 56.729 56.400 0.015 0.000 0.866 56 E CB 0.488 30.182 29.700 -0.009 0.000 0.832 56 E HN 0.161 nan 8.360 nan 0.000 0.500 57 S N -0.783 114.949 115.700 0.053 0.000 2.726 57 S HA 0.329 4.799 4.470 0.000 0.000 0.308 57 S C 0.835 175.465 174.600 0.051 0.000 1.115 57 S CA -0.289 57.944 58.200 0.054 0.000 0.965 57 S CB 1.689 64.935 63.200 0.076 0.000 1.145 57 S HN 0.040 nan 8.310 nan 0.000 0.532 58 T N -2.731 111.843 114.554 0.034 0.000 2.999 58 T HA 0.175 4.525 4.350 0.000 0.000 0.247 58 T C 0.640 175.343 174.700 0.004 0.000 1.012 58 T CA 0.221 62.331 62.100 0.017 0.000 1.048 58 T CB -0.645 68.230 68.868 0.011 0.000 1.020 58 T HN 0.854 nan 8.240 nan 0.000 0.478 59 E N 3.119 123.324 120.200 0.009 0.000 2.641 59 E HA -0.096 4.254 4.350 0.000 0.000 0.272 59 E C -0.332 176.248 176.600 -0.034 0.000 0.990 59 E CA 0.126 56.522 56.400 -0.006 0.000 0.971 59 E CB 0.368 30.074 29.700 0.009 0.000 0.967 59 E HN 0.556 nan 8.360 nan 0.000 0.464 60 L N 2.895 124.086 121.223 -0.053 0.000 2.453 60 L HA -0.013 4.327 4.340 0.000 0.000 0.272 60 L C 1.481 178.286 176.870 -0.108 0.000 1.182 60 L CA -0.270 54.514 54.840 -0.092 0.000 0.858 60 L CB 0.104 42.097 42.059 -0.111 0.000 1.120 60 L HN 0.525 nan 8.230 nan 0.000 0.474 61 L N 3.958 125.097 121.223 -0.141 0.000 2.592 61 L HA 0.244 4.584 4.340 0.000 0.000 0.227 61 L C 0.437 177.230 176.870 -0.128 0.000 1.127 61 L CA 0.294 55.033 54.840 -0.169 0.000 0.884 61 L CB -0.006 41.917 42.059 -0.226 0.000 1.065 61 L HN 0.517 nan 8.230 nan 0.000 0.457 62 I N 1.116 121.612 120.570 -0.124 0.000 2.339 62 I HA 0.228 4.398 4.170 0.000 0.000 0.290 62 I C 0.203 176.296 176.117 -0.039 0.000 0.994 62 I CA -0.857 60.396 61.300 -0.079 0.000 1.191 62 I CB 1.276 39.206 38.000 -0.116 0.000 1.343 62 I HN 0.059 nan 8.210 nan 0.000 0.458 63 R N 5.707 126.207 120.500 0.001 0.000 2.486 63 R HA -0.090 4.250 4.340 0.000 0.000 0.304 63 R C 1.023 177.354 176.300 0.052 0.000 0.913 63 R CA 0.317 56.429 56.100 0.020 0.000 1.124 63 R CB 0.154 30.471 30.300 0.028 0.000 0.891 63 R HN 0.655 nan 8.270 nan 0.000 0.410 64 K N 1.833 122.256 120.400 0.038 0.000 1.987 64 K HA -0.232 4.088 4.320 0.000 0.000 0.216 64 K C 1.993 178.651 176.600 0.096 0.000 1.051 64 K CA 1.476 57.803 56.287 0.066 0.000 0.942 64 K CB -0.212 32.311 32.500 0.037 0.000 0.722 64 K HN 0.271 nan 8.250 nan 0.000 0.444 65 L N 1.605 122.861 121.223 0.055 0.000 1.990 65 L HA -0.158 4.182 4.340 0.000 0.000 0.213 65 L C -1.203 175.688 176.870 0.035 0.000 1.072 65 L CA 2.025 56.887 54.840 0.037 0.000 0.755 65 L CB -1.154 40.917 42.059 0.020 0.000 0.889 65 L HN 0.079 nan 8.230 nan 0.000 0.432 66 P HA -0.199 nan 4.420 nan 0.000 0.218 66 P C 1.582 178.905 177.300 0.038 0.000 1.148 66 P CA 1.421 64.540 63.100 0.033 0.000 0.822 66 P CB -0.227 31.500 31.700 0.045 0.000 0.784 67 F N 0.379 120.306 119.950 -0.039 0.000 2.163 67 F HA -0.120 4.407 4.527 0.000 0.000 0.297 67 F C 2.415 178.170 175.800 -0.075 0.000 1.094 67 F CA 1.440 59.413 58.000 -0.046 0.000 1.290 67 F CB -0.715 38.263 39.000 -0.037 0.000 1.017 67 F HN -0.146 nan 8.300 nan 0.000 0.483 68 Q N 0.149 119.937 119.800 -0.019 0.000 2.135 68 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 68 Q C 2.335 178.194 176.000 -0.234 0.000 0.981 68 Q CA 1.723 57.441 55.803 -0.142 0.000 0.856 68 Q CB -0.084 28.626 28.738 -0.047 0.000 0.902 68 Q HN 0.416 nan 8.270 nan 0.000 0.425 69 R N -0.173 120.230 120.500 -0.161 0.000 2.115 69 R HA -0.125 4.215 4.340 0.000 0.000 0.230 69 R C 2.297 178.470 176.300 -0.212 0.000 1.111 69 R CA 0.846 56.853 56.100 -0.155 0.000 0.976 69 R CB -0.273 29.972 30.300 -0.092 0.000 0.870 69 R HN 0.223 nan 8.270 nan 0.000 0.445 70 L N 0.685 121.744 121.223 -0.272 0.000 2.131 70 L HA -0.103 4.237 4.340 0.000 0.000 0.210 70 L C 1.940 178.588 176.870 -0.369 0.000 1.092 70 L CA 1.485 56.145 54.840 -0.301 0.000 0.759 70 L CB -0.209 41.645 42.059 -0.342 0.000 0.903 70 L HN -0.100 nan 8.230 nan 0.000 0.435 71 V N -0.258 119.349 119.914 -0.511 0.000 2.379 71 V HA -0.218 3.902 4.120 0.000 0.000 0.245 71 V C 2.667 178.511 176.094 -0.417 0.000 1.044 71 V CA 1.865 63.861 62.300 -0.507 0.000 1.036 71 V CB -0.458 30.973 31.823 -0.654 0.000 0.664 71 V HN 0.449 nan 8.190 nan 0.000 0.453 72 R N -0.153 120.109 120.500 -0.397 0.000 2.148 72 R HA -0.138 4.202 4.340 0.000 0.000 0.223 72 R C 2.266 178.498 176.300 -0.113 0.000 1.088 72 R CA 1.368 57.327 56.100 -0.234 0.000 0.985 72 R CB -0.199 29.998 30.300 -0.172 0.000 0.880 72 R HN 0.691 nan 8.270 nan 0.000 0.451 73 E N 1.453 121.567 120.200 -0.143 0.000 2.028 73 E HA -0.175 4.175 4.350 0.000 0.000 0.191 73 E C 1.836 178.364 176.600 -0.119 0.000 0.988 73 E CA 1.172 57.505 56.400 -0.111 0.000 0.799 73 E CB -0.034 29.595 29.700 -0.117 0.000 0.755 73 E HN 0.256 nan 8.360 nan 0.000 0.447 74 I N 1.151 121.635 120.570 -0.144 0.000 2.286 74 I HA -0.231 3.939 4.170 0.000 0.000 0.248 74 I C 2.618 178.657 176.117 -0.131 0.000 1.115 74 I CA 0.975 62.171 61.300 -0.173 0.000 1.392 74 I CB -0.355 37.561 38.000 -0.140 0.000 1.065 74 I HN 0.245 nan 8.210 nan 0.000 0.418 75 A N 0.068 122.909 122.820 0.035 0.000 1.873 75 A HA -0.261 4.059 4.320 0.000 0.000 0.215 75 A C 2.324 180.010 177.584 0.170 0.000 1.186 75 A CA 1.530 53.709 52.037 0.237 0.000 0.616 75 A CB -0.721 18.544 19.000 0.441 0.000 0.823 75 A HN 0.453 nan 8.150 nan 0.000 0.442 76 Q N -0.278 119.578 119.800 0.094 0.000 2.152 76 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 76 Q C 0.570 176.581 176.000 0.018 0.000 0.985 76 Q CA 1.785 57.627 55.803 0.065 0.000 0.863 76 Q CB -0.203 28.552 28.738 0.029 0.000 0.904 76 Q HN 0.602 nan 8.270 nan 0.000 0.422 77 D N -0.859 119.494 120.400 -0.079 0.000 2.378 77 D HA -0.061 4.580 4.640 0.000 0.000 0.227 77 D C 0.767 176.996 176.300 -0.118 0.000 1.012 77 D CA 0.619 54.539 54.000 -0.134 0.000 0.905 77 D CB -0.047 40.614 40.800 -0.230 0.000 0.895 77 D HN 0.346 nan 8.370 nan 0.000 0.532 78 F N -0.121 119.837 119.950 0.014 0.000 2.453 78 F HA 0.138 4.665 4.527 0.000 0.000 0.284 78 F C 1.205 177.009 175.800 0.007 0.000 1.065 78 F CA 0.064 58.071 58.000 0.010 0.000 1.411 78 F CB 0.948 39.958 39.000 0.016 0.000 1.131 78 F HN -0.332 nan 8.300 nan 0.000 0.582 79 K N 1.038 121.565 120.400 0.211 0.000 2.587 79 K HA 0.158 4.478 4.320 0.000 0.000 0.256 79 K C -0.830 175.820 176.600 0.082 0.000 0.974 79 K CA -0.106 56.248 56.287 0.112 0.000 0.855 79 K CB 1.409 33.956 32.500 0.079 0.000 1.292 79 K HN 0.122 nan 8.250 nan 0.000 0.444 80 T N -0.161 114.425 114.554 0.055 0.000 2.828 80 T HA 0.332 4.682 4.350 0.000 0.000 0.290 80 T C -0.052 174.667 174.700 0.033 0.000 1.019 80 T CA 0.149 62.275 62.100 0.043 0.000 1.031 80 T CB 0.513 69.398 68.868 0.029 0.000 1.001 80 T HN 0.622 nan 8.240 nan 0.000 0.531 81 D N -0.666 119.754 120.400 0.034 0.000 2.873 81 D HA -0.106 4.534 4.640 0.000 0.000 0.228 81 D C -0.587 175.723 176.300 0.017 0.000 1.122 81 D CA 0.478 54.492 54.000 0.024 0.000 0.758 81 D CB -1.798 39.009 40.800 0.012 0.000 1.094 81 D HN 0.588 nan 8.370 nan 0.000 0.434 82 L N -0.220 121.025 121.223 0.037 0.000 2.360 82 L HA 0.610 4.950 4.340 0.000 0.000 0.271 82 L C 0.872 177.762 176.870 0.032 0.000 1.057 82 L CA -0.626 54.212 54.840 -0.004 0.000 0.803 82 L CB 1.311 43.362 42.059 -0.013 0.000 1.207 82 L HN -0.093 nan 8.230 nan 0.000 0.445 83 R N 1.469 121.925 120.500 -0.073 0.000 2.628 83 R HA 0.546 4.886 4.340 0.000 0.000 0.288 83 R C -1.707 174.530 176.300 -0.105 0.000 0.980 83 R CA -0.664 55.446 56.100 0.017 0.000 0.891 83 R CB 2.206 32.508 30.300 0.003 0.000 1.188 83 R HN 0.261 nan 8.270 nan 0.000 0.450 84 F N 1.374 121.330 119.950 0.010 0.000 2.467 84 F HA 0.297 4.824 4.527 0.000 0.000 0.336 84 F C 0.567 176.377 175.800 0.016 0.000 1.123 84 F CA -0.745 57.264 58.000 0.014 0.000 0.964 84 F CB 1.873 40.883 39.000 0.017 0.000 1.136 84 F HN 0.201 nan 8.300 nan 0.000 0.447 85 Q N 1.310 121.202 119.800 0.153 0.000 2.330 85 Q HA 0.062 4.402 4.340 0.000 0.000 0.279 85 Q C 1.355 177.436 176.000 0.135 0.000 1.024 85 Q CA 0.380 56.247 55.803 0.107 0.000 0.900 85 Q CB 0.942 29.719 28.738 0.065 0.000 1.221 85 Q HN 0.909 nan 8.270 nan 0.000 0.396 86 S N 0.839 116.598 115.700 0.098 0.000 2.407 86 S HA -0.243 4.227 4.470 0.000 0.000 0.235 86 S C 1.741 176.392 174.600 0.085 0.000 1.036 86 S CA 1.753 60.005 58.200 0.085 0.000 1.013 86 S CB -0.314 62.921 63.200 0.059 0.000 0.820 86 S HN 0.705 nan 8.310 nan 0.000 0.476 87 S N 1.886 117.633 115.700 0.078 0.000 2.461 87 S HA 0.373 4.843 4.470 0.000 0.000 0.228 87 S C 1.980 176.635 174.600 0.093 0.000 1.005 87 S CA 0.399 58.642 58.200 0.070 0.000 0.942 87 S CB -0.592 62.639 63.200 0.052 0.000 0.776 87 S HN 0.764 nan 8.310 nan 0.000 0.514 88 A N 1.982 124.879 122.820 0.128 0.000 1.873 88 A HA 0.098 4.418 4.320 0.000 0.000 0.215 88 A C 2.343 180.044 177.584 0.195 0.000 1.186 88 A CA 1.558 53.698 52.037 0.171 0.000 0.616 88 A CB -1.083 18.062 19.000 0.241 0.000 0.823 88 A HN 0.424 nan 8.150 nan 0.000 0.442 89 V N -0.198 119.829 119.914 0.188 0.000 2.407 89 V HA -0.264 3.856 4.120 0.000 0.000 0.248 89 V C 2.609 178.800 176.094 0.162 0.000 1.055 89 V CA 1.822 64.206 62.300 0.140 0.000 1.049 89 V CB -0.771 31.089 31.823 0.061 0.000 0.662 89 V HN 0.457 nan 8.190 nan 0.000 0.455 90 M N 0.190 119.857 119.600 0.112 0.000 2.159 90 M HA -0.103 4.377 4.480 0.000 0.000 0.263 90 M C 2.375 178.713 176.300 0.062 0.000 1.063 90 M CA 2.133 57.476 55.300 0.072 0.000 1.110 90 M CB -1.452 31.175 32.600 0.046 0.000 1.374 90 M HN 0.413 nan 8.290 nan 0.000 0.411 91 A N -0.109 122.760 122.820 0.081 0.000 1.902 91 A HA -0.129 4.191 4.320 0.000 0.000 0.217 91 A C 2.290 179.928 177.584 0.090 0.000 1.181 91 A CA 1.228 53.307 52.037 0.070 0.000 0.623 91 A CB -0.920 18.123 19.000 0.072 0.000 0.818 91 A HN 0.473 nan 8.150 nan 0.000 0.443 92 L N -0.947 120.369 121.223 0.154 0.000 2.127 92 L HA -0.253 4.087 4.340 0.000 0.000 0.211 92 L C 2.873 179.889 176.870 0.243 0.000 1.089 92 L CA 1.682 56.654 54.840 0.220 0.000 0.757 92 L CB -0.384 41.836 42.059 0.269 0.000 0.899 92 L HN 0.586 nan 8.230 nan 0.000 0.434 93 Q N -0.366 119.497 119.800 0.104 0.000 1.946 93 Q HA -0.185 4.155 4.340 0.000 0.000 0.199 93 Q C 2.109 177.971 176.000 -0.229 0.000 0.979 93 Q CA 1.042 56.587 55.803 -0.430 0.000 0.834 93 Q CB 0.079 28.479 28.738 -0.563 0.000 0.899 93 Q HN 0.291 nan 8.270 nan 0.000 0.431 94 E N 0.206 120.332 120.200 -0.123 0.000 2.200 94 E HA -0.298 4.052 4.350 0.000 0.000 0.211 94 E C 1.712 178.294 176.600 -0.030 0.000 1.048 94 E CA 1.605 57.965 56.400 -0.067 0.000 0.851 94 E CB -0.298 29.387 29.700 -0.025 0.000 0.747 94 E HN 0.462 nan 8.360 nan 0.000 0.462 95 A N 0.414 123.235 122.820 0.002 0.000 1.897 95 A HA -0.068 4.252 4.320 0.000 0.000 0.215 95 A C 2.494 180.115 177.584 0.062 0.000 1.181 95 A CA 1.513 53.570 52.037 0.035 0.000 0.620 95 A CB -0.284 18.742 19.000 0.043 0.000 0.821 95 A HN 0.178 nan 8.150 nan 0.000 0.443 96 S N -0.219 115.520 115.700 0.064 0.000 2.355 96 S HA -0.128 4.342 4.470 0.000 0.000 0.222 96 S C 1.868 176.524 174.600 0.092 0.000 1.031 96 S CA 1.337 59.612 58.200 0.125 0.000 0.993 96 S CB -0.278 63.040 63.200 0.198 0.000 0.859 96 S HN 0.661 nan 8.310 nan 0.000 0.453 97 E N 1.300 121.481 120.200 -0.032 0.000 2.077 97 E HA -0.118 4.232 4.350 0.000 0.000 0.193 97 E C 2.388 178.994 176.600 0.010 0.000 0.989 97 E CA 0.998 57.373 56.400 -0.040 0.000 0.800 97 E CB -0.265 29.367 29.700 -0.113 0.000 0.746 97 E HN 0.490 nan 8.360 nan 0.000 0.452 98 A N 1.082 123.917 122.820 0.025 0.000 1.908 98 A HA -0.239 4.081 4.320 0.000 0.000 0.218 98 A C 2.056 179.688 177.584 0.080 0.000 1.181 98 A CA 1.635 53.699 52.037 0.044 0.000 0.627 98 A CB -0.816 18.211 19.000 0.045 0.000 0.818 98 A HN 0.413 nan 8.150 nan 0.000 0.445 99 Y N 0.514 120.800 120.300 -0.024 0.000 2.070 99 Y HA -0.195 4.355 4.550 0.000 0.000 0.279 99 Y C 2.001 177.862 175.900 -0.065 0.000 1.134 99 Y CA 1.858 59.938 58.100 -0.034 0.000 1.113 99 Y CB -0.737 37.706 38.460 -0.027 0.000 0.981 99 Y HN 0.202 nan 8.280 nan 0.000 0.487 100 L N -0.790 120.305 121.223 -0.213 0.000 2.021 100 L HA -0.304 4.036 4.340 0.000 0.000 0.215 100 L C 2.466 179.147 176.870 -0.315 0.000 1.074 100 L CA 1.640 56.225 54.840 -0.426 0.000 0.760 100 L CB -0.976 40.986 42.059 -0.162 0.000 0.889 100 L HN 0.186 nan 8.230 nan 0.000 0.433 101 V N 0.009 119.889 119.914 -0.057 0.000 2.287 101 V HA -0.346 3.774 4.120 0.000 0.000 0.248 101 V C 2.653 178.754 176.094 0.012 0.000 1.053 101 V CA 2.049 64.391 62.300 0.070 0.000 1.027 101 V CB -0.861 30.991 31.823 0.047 0.000 0.646 101 V HN 0.537 nan 8.190 nan 0.000 0.447 102 A N -0.775 122.008 122.820 -0.062 0.000 2.066 102 A HA -0.094 4.226 4.320 0.000 0.000 0.218 102 A C 2.062 179.559 177.584 -0.145 0.000 1.157 102 A CA 1.469 53.469 52.037 -0.061 0.000 0.670 102 A CB -0.408 18.575 19.000 -0.027 0.000 0.804 102 A HN 0.456 nan 8.150 nan 0.000 0.453 103 L N -1.406 119.610 121.223 -0.345 0.000 2.109 103 L HA 0.052 4.392 4.340 0.000 0.000 0.207 103 L C 2.060 178.743 176.870 -0.311 0.000 1.086 103 L CA 1.656 56.221 54.840 -0.459 0.000 0.760 103 L CB -0.859 40.700 42.059 -0.833 0.000 0.910 103 L HN 0.410 nan 8.230 nan 0.000 0.437 104 F N 0.308 120.176 119.950 -0.138 0.000 2.084 104 F HA -0.192 4.335 4.527 0.000 0.000 0.296 104 F C 2.401 178.166 175.800 -0.058 0.000 1.111 104 F CA 1.454 59.404 58.000 -0.084 0.000 1.224 104 F CB -0.308 38.651 39.000 -0.068 0.000 0.991 104 F HN 0.125 nan 8.300 nan 0.000 0.471 105 E N 0.326 120.607 120.200 0.136 0.000 2.108 105 E HA -0.278 4.072 4.350 0.000 0.000 0.203 105 E C 1.694 178.319 176.600 0.041 0.000 1.022 105 E CA 1.795 58.237 56.400 0.071 0.000 0.823 105 E CB -0.310 29.413 29.700 0.039 0.000 0.744 105 E HN 0.409 nan 8.360 nan 0.000 0.456 106 D N -0.258 120.146 120.400 0.007 0.000 2.178 106 D HA -0.086 4.554 4.640 0.000 0.000 0.202 106 D C 1.959 178.263 176.300 0.007 0.000 0.974 106 D CA 1.143 55.139 54.000 -0.007 0.000 0.841 106 D CB -0.378 40.403 40.800 -0.033 0.000 0.953 106 D HN 0.142 nan 8.370 nan 0.000 0.478 107 T N 0.867 115.434 114.554 0.022 0.000 2.639 107 T HA -0.173 4.177 4.350 0.000 0.000 0.261 107 T C 1.764 176.507 174.700 0.072 0.000 1.053 107 T CA 1.396 63.528 62.100 0.052 0.000 1.158 107 T CB -0.499 68.435 68.868 0.110 0.000 0.863 107 T HN 0.070 nan 8.240 nan 0.000 0.413 108 N N 1.018 119.774 118.700 0.094 0.000 2.091 108 N HA -0.092 4.648 4.740 0.000 0.000 0.193 108 N C 1.718 177.260 175.510 0.053 0.000 1.021 108 N CA 1.225 54.316 53.050 0.068 0.000 0.862 108 N CB -0.554 37.969 38.487 0.060 0.000 1.018 108 N HN 0.321 nan 8.380 nan 0.000 0.429 109 L N -0.777 120.473 121.223 0.044 0.000 2.131 109 L HA -0.180 4.160 4.340 0.000 0.000 0.210 109 L C 2.142 179.045 176.870 0.054 0.000 1.092 109 L CA 0.774 55.637 54.840 0.038 0.000 0.759 109 L CB -0.355 41.713 42.059 0.014 0.000 0.903 109 L HN 0.389 nan 8.230 nan 0.000 0.435 110 C N -0.789 118.540 119.300 0.048 0.000 2.448 110 C HA -0.024 4.436 4.460 0.000 0.000 0.280 110 C C 2.904 177.960 174.990 0.109 0.000 1.398 110 C CA 0.685 59.743 59.018 0.068 0.000 1.774 110 C CB -0.743 27.021 27.740 0.040 0.000 1.888 110 C HN 0.597 nan 8.230 nan 0.000 0.519 111 A N 0.218 123.087 122.820 0.082 0.000 1.887 111 A HA 0.084 4.404 4.320 0.000 0.000 0.212 111 A C 1.963 179.586 177.584 0.066 0.000 1.198 111 A CA 0.814 52.891 52.037 0.067 0.000 0.628 111 A CB -0.505 18.525 19.000 0.049 0.000 0.847 111 A HN 0.484 nan 8.150 nan 0.000 0.449 112 I N -0.429 120.181 120.570 0.068 0.000 2.315 112 I HA -0.316 3.854 4.170 0.000 0.000 0.251 112 I C 2.451 178.616 176.117 0.081 0.000 1.125 112 I CA 1.977 63.312 61.300 0.059 0.000 1.392 112 I CB -0.459 37.575 38.000 0.056 0.000 1.065 112 I HN 0.541 nan 8.210 nan 0.000 0.424 113 H N 1.134 120.209 119.070 0.009 0.000 2.423 113 H HA -0.008 4.548 4.556 0.000 0.000 0.297 113 H C 1.961 177.294 175.328 0.007 0.000 1.075 113 H CA 1.492 57.545 56.048 0.008 0.000 1.342 113 H CB 0.130 29.897 29.762 0.009 0.000 1.395 113 H HN 0.281 nan 8.280 nan 0.000 0.530 114 A N 0.030 122.838 122.820 -0.020 0.000 2.278 114 A HA 0.163 4.483 4.320 0.000 0.000 0.212 114 A C 0.286 177.835 177.584 -0.059 0.000 1.213 114 A CA 0.232 52.226 52.037 -0.072 0.000 0.840 114 A CB -0.281 18.718 19.000 -0.003 0.000 0.866 114 A HN 0.484 nan 8.150 nan 0.000 0.489 115 K N -0.803 119.570 120.400 -0.045 0.000 3.510 115 K HA -0.137 4.183 4.320 0.000 0.000 0.275 115 K C -0.351 176.242 176.600 -0.011 0.000 1.094 115 K CA 0.679 56.949 56.287 -0.029 0.000 0.822 115 K CB -1.134 31.341 32.500 -0.042 0.000 1.351 115 K HN 0.703 nan 8.250 nan 0.000 0.458 116 R N -0.969 119.533 120.500 0.002 0.000 2.870 116 R HA 0.534 4.874 4.340 0.000 0.000 0.262 116 R C 0.583 176.889 176.300 0.010 0.000 1.112 116 R CA -0.294 55.809 56.100 0.006 0.000 0.976 116 R CB 1.406 31.712 30.300 0.010 0.000 1.261 116 R HN 0.076 nan 8.270 nan 0.000 0.453 117 V N -3.989 115.930 119.914 0.008 0.000 3.400 117 V HA 0.258 4.378 4.120 0.000 0.000 0.281 117 V C -0.042 176.053 176.094 0.003 0.000 1.617 117 V CA -0.109 62.194 62.300 0.005 0.000 1.044 117 V CB 1.349 33.172 31.823 0.000 0.000 0.858 117 V HN 0.556 nan 8.190 nan 0.000 0.425 118 T N 5.339 119.897 114.554 0.006 0.000 2.738 118 T HA 0.625 4.975 4.350 0.000 0.000 0.298 118 T C 0.146 174.856 174.700 0.016 0.000 0.962 118 T CA -0.013 62.090 62.100 0.006 0.000 0.972 118 T CB 0.770 69.642 68.868 0.006 0.000 0.928 118 T HN 0.599 nan 8.240 nan 0.000 0.474 119 I N 1.880 122.462 120.570 0.019 0.000 2.529 119 I HA 0.540 4.710 4.170 0.000 0.000 0.284 119 I C -0.193 175.953 176.117 0.047 0.000 1.082 119 I CA -0.425 60.902 61.300 0.044 0.000 1.406 119 I CB 0.483 38.526 38.000 0.072 0.000 1.405 119 I HN 0.457 nan 8.210 nan 0.000 0.548 120 M N 5.543 125.173 119.600 0.050 0.000 2.716 120 M HA 0.441 4.921 4.480 0.000 0.000 0.307 120 M C -1.939 174.390 176.300 0.049 0.000 1.223 120 M CA -1.581 53.745 55.300 0.044 0.000 0.871 120 M CB 1.722 34.341 32.600 0.032 0.000 1.739 120 M HN 0.258 nan 8.290 nan 0.000 0.475 121 P HA -0.239 nan 4.420 nan 0.000 0.216 121 P C 0.708 178.026 177.300 0.030 0.000 1.157 121 P CA 1.757 64.879 63.100 0.037 0.000 0.880 121 P CB -0.157 31.561 31.700 0.030 0.000 0.791 122 K N -1.031 119.386 120.400 0.028 0.000 2.286 122 K HA -0.182 4.138 4.320 0.000 0.000 0.203 122 K C 1.306 177.923 176.600 0.029 0.000 1.045 122 K CA 1.717 58.019 56.287 0.026 0.000 0.935 122 K CB -0.754 31.761 32.500 0.026 0.000 0.737 122 K HN 0.135 nan 8.250 nan 0.000 0.460 123 D N 1.605 122.026 120.400 0.035 0.000 2.091 123 D HA -0.051 4.589 4.640 0.000 0.000 0.199 123 D C 2.116 178.430 176.300 0.022 0.000 0.980 123 D CA 1.112 55.135 54.000 0.038 0.000 0.831 123 D CB -0.209 40.623 40.800 0.052 0.000 0.987 123 D HN 0.230 nan 8.370 nan 0.000 0.460 124 I N 1.316 121.897 120.570 0.020 0.000 2.194 124 I HA -0.320 3.850 4.170 0.000 0.000 0.246 124 I C 2.476 178.583 176.117 -0.015 0.000 1.093 124 I CA 1.266 62.556 61.300 -0.017 0.000 1.355 124 I CB -0.294 37.692 38.000 -0.024 0.000 1.046 124 I HN 0.030 nan 8.210 nan 0.000 0.413 125 Q N 0.064 119.866 119.800 0.002 0.000 2.124 125 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 125 Q C 2.297 178.301 176.000 0.007 0.000 0.977 125 Q CA 1.361 57.167 55.803 0.006 0.000 0.850 125 Q CB -0.207 28.538 28.738 0.013 0.000 0.901 125 Q HN 0.446 nan 8.270 nan 0.000 0.429 126 L N 0.479 121.707 121.223 0.009 0.000 2.072 126 L HA -0.054 4.286 4.340 0.000 0.000 0.205 126 L C 2.215 179.084 176.870 -0.002 0.000 1.079 126 L CA 1.634 56.479 54.840 0.008 0.000 0.752 126 L CB -0.510 41.558 42.059 0.016 0.000 0.906 126 L HN 0.106 nan 8.230 nan 0.000 0.436 127 A N -0.289 122.526 122.820 -0.008 0.000 1.877 127 A HA -0.198 4.122 4.320 0.000 0.000 0.216 127 A C 2.375 179.953 177.584 -0.011 0.000 1.186 127 A CA 1.633 53.659 52.037 -0.018 0.000 0.620 127 A CB -0.566 18.413 19.000 -0.035 0.000 0.822 127 A HN 0.452 nan 8.150 nan 0.000 0.443 128 R N -0.856 119.639 120.500 -0.008 0.000 2.096 128 R HA -0.138 4.202 4.340 0.000 0.000 0.235 128 R C 2.437 178.746 176.300 0.015 0.000 1.127 128 R CA 1.534 57.641 56.100 0.012 0.000 0.968 128 R CB -0.394 29.915 30.300 0.016 0.000 0.861 128 R HN 0.634 nan 8.270 nan 0.000 0.440 129 R N 1.144 121.649 120.500 0.009 0.000 2.092 129 R HA -0.075 4.265 4.340 0.000 0.000 0.226 129 R C 2.375 178.679 176.300 0.006 0.000 1.140 129 R CA 1.419 57.524 56.100 0.009 0.000 0.910 129 R CB -0.451 29.854 30.300 0.008 0.000 0.822 129 R HN 0.058 nan 8.270 nan 0.000 0.433 130 I N 0.857 121.427 120.570 0.001 0.000 2.181 130 I HA -0.391 3.779 4.170 0.000 0.000 0.247 130 I C 2.506 178.624 176.117 0.001 0.000 1.081 130 I CA 1.664 62.962 61.300 -0.004 0.000 1.340 130 I CB -0.358 37.634 38.000 -0.014 0.000 1.036 130 I HN 0.316 nan 8.210 nan 0.000 0.417 131 R N 0.506 121.010 120.500 0.006 0.000 2.241 131 R HA -0.088 4.252 4.340 0.000 0.000 0.224 131 R C 1.425 177.735 176.300 0.018 0.000 1.101 131 R CA 0.881 56.990 56.100 0.015 0.000 0.995 131 R CB -0.244 30.074 30.300 0.029 0.000 0.870 131 R HN 0.637 nan 8.270 nan 0.000 0.463 132 G N 0.624 109.433 108.800 0.014 0.000 2.130 132 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 132 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 132 G C 0.265 175.174 174.900 0.016 0.000 0.999 132 G CA 0.158 45.266 45.100 0.012 0.000 0.686 132 G HN 0.432 nan 8.290 nan 0.000 0.515 133 E N -0.391 119.823 120.200 0.024 0.000 2.479 133 E HA 0.222 4.572 4.350 0.000 0.000 0.193 133 E C 1.604 178.217 176.600 0.022 0.000 1.049 133 E CA 0.629 57.046 56.400 0.029 0.000 0.870 133 E CB 0.086 29.819 29.700 0.055 0.000 0.944 133 E HN 0.801 nan 8.360 nan 0.000 0.492 134 R N -2.236 118.274 120.500 0.017 0.000 2.605 134 R HA 0.168 4.508 4.340 0.000 0.000 0.053 134 R C -0.242 176.065 176.300 0.011 0.000 0.504 134 R CA 0.101 56.209 56.100 0.014 0.000 0.747 134 R CB -1.207 29.103 30.300 0.016 0.000 0.848 134 R HN 0.007 nan 8.270 nan 0.000 0.598 135 A N 0.000 122.826 122.820 0.010 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.042 52.037 0.008 0.000 0.836 135 A CB 0.000 19.004 19.000 0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486