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 1rdk_1_2 DATA FIRST_RESID 114 DATA SEQUENCE KKYFMSSVRR MPLNRAKALc SELQGTVATP RNAEENRAIQ NVAKDVAFLG DATA SEQUENCE ITDQRTENVF EDLTGNRVRY TNWNEGEPNN VGSGENcVVL LTNGKWNDVP DATA SEQUENCE cSDSFLVVcE FS 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 114 K HA 0.000 nan 4.320 nan 0.000 0.191 114 K C 0.000 176.232 176.600 -0.613 0.000 0.988 114 K CA 0.000 56.157 56.287 -0.217 0.000 0.838 114 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 115 K N 1.417 121.498 120.400 -0.532 0.000 2.143 115 K HA 0.341 4.841 4.320 0.301 0.000 0.272 115 K C -1.252 174.863 176.600 -0.808 0.000 1.001 115 K CA -0.534 55.284 56.287 -0.782 0.000 0.915 115 K CB 0.561 32.655 32.500 -0.677 0.000 1.047 115 K HN 0.267 nan 8.250 nan 0.000 0.458 116 Y N 1.417 121.449 120.300 -0.446 0.000 2.393 116 Y HA 0.440 5.170 4.550 0.300 0.000 0.341 116 Y C -0.534 175.147 175.900 -0.366 0.000 0.988 116 Y CA -1.249 56.672 58.100 -0.300 0.000 1.078 116 Y CB 0.767 39.184 38.460 -0.071 0.000 1.203 116 Y HN 0.320 nan 8.280 nan 0.000 0.453 117 F N 2.946 123.054 119.950 0.264 0.000 2.495 117 F HA 0.759 5.467 4.527 0.301 0.000 0.327 117 F C -0.508 175.407 175.800 0.191 0.000 1.103 117 F CA -1.044 57.074 58.000 0.197 0.000 0.949 117 F CB 1.740 40.804 39.000 0.106 0.000 1.142 117 F HN 0.271 nan 8.300 nan 0.000 0.457 118 M N 1.830 121.670 119.600 0.400 0.000 2.386 118 M HA 0.403 5.064 4.480 0.301 0.000 0.293 118 M C -0.389 176.044 176.300 0.222 0.000 1.120 118 M CA -0.380 55.081 55.300 0.268 0.000 0.909 118 M CB 2.407 35.156 32.600 0.248 0.000 1.661 118 M HN 0.432 nan 8.290 nan 0.000 0.452 119 S N 0.926 116.717 115.700 0.152 0.000 2.565 119 S HA 0.786 5.436 4.470 0.301 0.000 0.290 119 S C -0.070 174.592 174.600 0.104 0.000 1.150 119 S CA -0.651 57.619 58.200 0.117 0.000 1.058 119 S CB 0.728 63.979 63.200 0.084 0.000 1.032 119 S HN 0.786 nan 8.310 nan 0.000 0.510 120 S N 3.013 118.773 115.700 0.100 0.000 2.645 120 S HA 0.373 5.024 4.470 0.301 0.000 0.266 120 S C 0.961 175.601 174.600 0.066 0.000 1.258 120 S CA -0.677 57.576 58.200 0.087 0.000 0.990 120 S CB 0.943 64.200 63.200 0.095 0.000 0.967 120 S HN 0.543 nan 8.310 nan 0.000 0.556 121 V N 0.679 120.625 119.914 0.055 0.000 2.672 121 V HA 0.125 4.425 4.120 0.301 0.000 0.242 121 V C 1.336 177.451 176.094 0.036 0.000 1.059 121 V CA 1.057 63.381 62.300 0.040 0.000 1.081 121 V CB -0.732 31.111 31.823 0.033 0.000 0.752 121 V HN 0.912 nan 8.190 nan 0.000 0.472 122 R N 1.065 121.589 120.500 0.040 0.000 2.596 122 R HA 0.585 5.105 4.340 0.301 0.000 0.267 122 R C -0.439 175.886 176.300 0.041 0.000 1.026 122 R CA -0.740 55.380 56.100 0.032 0.000 1.087 122 R CB 1.031 31.348 30.300 0.030 0.000 1.132 122 R HN 0.136 nan 8.270 nan 0.000 0.531 123 R N 1.464 121.977 120.500 0.021 0.000 2.486 123 R HA 0.497 5.018 4.340 0.301 0.000 0.286 123 R C -0.155 176.168 176.300 0.039 0.000 0.999 123 R CA -0.645 55.464 56.100 0.015 0.000 0.993 123 R CB 1.595 31.858 30.300 -0.061 0.000 1.084 123 R HN 0.774 nan 8.270 nan 0.000 0.487 124 M N 0.071 119.731 119.600 0.099 0.000 2.643 124 M HA 0.489 5.150 4.480 0.301 0.000 0.276 124 M C -3.009 173.460 176.300 0.281 0.000 1.200 124 M CA -2.301 53.079 55.300 0.133 0.000 0.863 124 M CB 2.688 35.359 32.600 0.119 0.000 1.711 124 M HN 0.277 nan 8.290 nan 0.000 0.492 125 P HA 0.096 nan 4.420 nan 0.000 0.272 125 P C 0.565 177.961 177.300 0.161 0.000 1.240 125 P CA -0.415 62.871 63.100 0.309 0.000 0.791 125 P CB 1.052 32.840 31.700 0.147 0.000 0.978 126 L N 1.853 122.970 121.223 -0.175 0.000 2.013 126 L HA -0.222 4.298 4.340 0.301 0.000 0.212 126 L C 2.109 178.845 176.870 -0.223 0.000 1.073 126 L CA 2.037 56.542 54.840 -0.559 0.000 0.753 126 L CB -1.305 40.289 42.059 -0.775 0.000 0.890 126 L HN 0.314 nan 8.230 nan 0.000 0.432 127 N N -0.576 118.055 118.700 -0.115 0.000 2.149 127 N HA -0.172 4.748 4.740 0.301 0.000 0.188 127 N C 1.863 177.355 175.510 -0.030 0.000 1.019 127 N CA 1.143 54.155 53.050 -0.063 0.000 0.857 127 N CB -0.220 38.246 38.487 -0.035 0.000 0.997 127 N HN 0.364 nan 8.380 nan 0.000 0.426 128 R N 0.892 121.392 120.500 -0.001 0.000 2.115 128 R HA 0.093 4.614 4.340 0.301 0.000 0.226 128 R C 2.060 178.379 176.300 0.032 0.000 1.100 128 R CA 0.683 56.798 56.100 0.024 0.000 0.980 128 R CB -0.709 29.619 30.300 0.047 0.000 0.875 128 R HN 0.200 nan 8.270 nan 0.000 0.445 129 A N 1.674 124.512 122.820 0.030 0.000 1.902 129 A HA -0.175 4.326 4.320 0.301 0.000 0.217 129 A C 2.105 179.690 177.584 0.001 0.000 1.181 129 A CA 1.422 53.486 52.037 0.045 0.000 0.623 129 A CB -0.275 18.754 19.000 0.048 0.000 0.818 129 A HN 0.217 nan 8.150 nan 0.000 0.443 130 K N -0.353 120.021 120.400 -0.043 0.000 2.026 130 K HA -0.084 4.417 4.320 0.301 0.000 0.208 130 K C 2.351 178.940 176.600 -0.018 0.000 1.048 130 K CA 1.212 57.471 56.287 -0.047 0.000 0.929 130 K CB -0.367 32.094 32.500 -0.065 0.000 0.713 130 K HN 0.430 nan 8.250 nan 0.000 0.439 131 A N 1.532 124.349 122.820 -0.005 0.000 1.908 131 A HA -0.175 4.325 4.320 0.301 0.000 0.218 131 A C 2.113 179.715 177.584 0.030 0.000 1.181 131 A CA 1.309 53.352 52.037 0.011 0.000 0.627 131 A CB -0.572 18.435 19.000 0.012 0.000 0.818 131 A HN 0.273 nan 8.150 nan 0.000 0.445 132 L N 0.039 121.286 121.223 0.040 0.000 1.994 132 L HA -0.184 4.337 4.340 0.301 0.000 0.208 132 L C 2.460 179.382 176.870 0.086 0.000 1.071 132 L CA 2.478 57.357 54.840 0.065 0.000 0.745 132 L CB -1.134 40.971 42.059 0.076 0.000 0.892 132 L HN 0.457 nan 8.230 nan 0.000 0.431 133 c N -0.728 117.910 118.600 0.063 0.000 2.429 133 c HA -0.105 4.645 4.570 0.301 0.000 0.277 133 c C 2.850 176.969 174.090 0.049 0.000 1.262 133 c CA 1.140 57.498 56.329 0.049 0.000 1.733 133 c CB -1.343 41.126 42.510 -0.068 0.000 2.010 133 c HN 0.660 nan 8.230 nan 0.000 0.483 134 S N 0.383 116.096 115.700 0.022 0.000 2.447 134 S HA -0.151 4.500 4.470 0.301 0.000 0.233 134 S C 1.765 176.404 174.600 0.066 0.000 1.006 134 S CA 1.195 59.411 58.200 0.028 0.000 0.957 134 S CB -0.347 62.857 63.200 0.006 0.000 0.773 134 S HN 0.655 nan 8.310 nan 0.000 0.507 135 E N 1.642 121.887 120.200 0.076 0.000 2.160 135 E HA -0.042 4.488 4.350 0.301 0.000 0.195 135 E C 1.095 177.756 176.600 0.102 0.000 0.991 135 E CA 1.003 57.449 56.400 0.076 0.000 0.810 135 E CB -0.170 29.570 29.700 0.068 0.000 0.742 135 E HN 0.460 nan 8.360 nan 0.000 0.466 136 L N 0.164 121.492 121.223 0.174 0.000 2.872 136 L HA 0.231 4.751 4.340 0.301 0.000 0.245 136 L C 0.005 177.073 176.870 0.330 0.000 1.211 136 L CA 0.047 55.015 54.840 0.214 0.000 1.013 136 L CB -0.102 42.081 42.059 0.207 0.000 1.326 136 L HN 0.094 nan 8.230 nan 0.000 0.525 137 Q N -0.482 119.448 119.800 0.217 0.000 2.494 137 Q HA -0.176 4.345 4.340 0.301 0.000 0.272 137 Q C 0.540 176.632 176.000 0.154 0.000 1.145 137 Q CA 0.572 56.471 55.803 0.161 0.000 0.943 137 Q CB -1.699 27.120 28.738 0.135 0.000 1.338 137 Q HN 0.665 nan 8.270 nan 0.000 0.492 138 G N -0.889 107.940 108.800 0.048 0.000 2.887 138 G HA2 0.728 4.868 3.960 0.301 0.000 0.277 138 G HA3 0.728 4.868 3.960 0.301 0.000 0.277 138 G C -0.769 173.909 174.900 -0.369 0.000 1.346 138 G CA 0.348 45.124 45.100 -0.541 0.000 1.058 138 G HN 0.017 nan 8.290 nan 0.000 0.535 139 T N -1.878 112.409 114.554 -0.445 0.000 2.864 139 T HA 0.480 5.011 4.350 0.301 0.000 0.289 139 T C -0.679 173.898 174.700 -0.205 0.000 1.082 139 T CA -0.388 61.572 62.100 -0.233 0.000 1.009 139 T CB 1.544 70.318 68.868 -0.158 0.000 1.234 139 T HN 0.386 nan 8.240 nan 0.000 0.526 140 V N 2.976 122.820 119.914 -0.116 0.000 2.508 140 V HA 0.480 4.780 4.120 0.301 0.000 0.281 140 V C 1.098 177.163 176.094 -0.048 0.000 1.041 140 V CA -0.536 61.722 62.300 -0.070 0.000 1.016 140 V CB 0.398 32.179 31.823 -0.070 0.000 0.984 140 V HN 1.104 nan 8.190 nan 0.000 0.478 141 A N 4.546 127.369 122.820 0.005 0.000 2.573 141 A HA 0.274 4.775 4.320 0.301 0.000 0.250 141 A C 0.665 178.220 177.584 -0.049 0.000 1.049 141 A CA 0.476 52.548 52.037 0.058 0.000 0.767 141 A CB -0.381 18.632 19.000 0.022 0.000 0.965 141 A HN 0.864 nan 8.150 nan 0.000 0.514 142 T N 6.497 121.057 114.554 0.010 0.000 2.991 142 T HA 0.475 5.005 4.350 0.301 0.000 0.347 142 T C -2.730 171.989 174.700 0.031 0.000 1.122 142 T CA -0.822 61.256 62.100 -0.037 0.000 1.062 142 T CB 1.244 70.103 68.868 -0.015 0.000 1.043 142 T HN 0.596 nan 8.240 nan 0.000 0.491 143 P HA 0.263 nan 4.420 nan 0.000 0.271 143 P C 0.221 177.600 177.300 0.131 0.000 1.220 143 P CA -0.522 62.614 63.100 0.060 0.000 0.768 143 P CB 1.141 32.908 31.700 0.111 0.000 0.848 144 R N 2.220 122.720 120.500 -0.000 0.000 2.362 144 R HA 0.174 4.695 4.340 0.301 0.000 0.227 144 R C 0.417 176.548 176.300 -0.282 0.000 0.905 144 R CA 0.132 56.222 56.100 -0.017 0.000 1.067 144 R CB -0.611 29.691 30.300 0.003 0.000 1.078 144 R HN 0.676 nan 8.270 nan 0.000 0.516 145 N N -2.813 115.470 118.700 -0.694 0.000 3.261 145 N HA 0.201 5.121 4.740 0.301 0.000 0.248 145 N C 0.029 174.877 175.510 -1.102 0.000 1.498 145 N CA -0.118 52.308 53.050 -1.039 0.000 0.884 145 N CB 0.142 38.397 38.487 -0.387 0.000 1.428 145 N HN -0.213 nan 8.380 nan 0.000 0.517 146 A N -0.513 121.905 122.820 -0.671 0.000 1.969 146 A HA -0.105 4.396 4.320 0.301 0.000 0.218 146 A C 1.835 179.342 177.584 -0.129 0.000 1.169 146 A CA 1.998 53.898 52.037 -0.227 0.000 0.635 146 A CB -0.995 17.989 19.000 -0.026 0.000 0.810 146 A HN 0.840 nan 8.150 nan 0.000 0.445 147 E N 0.382 120.506 120.200 -0.127 0.000 2.051 147 E HA -0.198 4.332 4.350 0.301 0.000 0.192 147 E C 1.847 178.427 176.600 -0.033 0.000 0.991 147 E CA 1.679 58.048 56.400 -0.052 0.000 0.799 147 E CB -0.223 29.457 29.700 -0.033 0.000 0.748 147 E HN 0.701 nan 8.360 nan 0.000 0.449 148 E N -0.226 119.939 120.200 -0.059 0.000 2.106 148 E HA -0.193 4.337 4.350 0.301 0.000 0.192 148 E C 1.939 178.456 176.600 -0.139 0.000 0.984 148 E CA 1.024 57.413 56.400 -0.017 0.000 0.806 148 E CB -0.163 29.554 29.700 0.028 0.000 0.750 148 E HN 0.254 nan 8.360 nan 0.000 0.458 149 N N 0.859 119.500 118.700 -0.098 0.000 2.120 149 N HA -0.143 4.777 4.740 0.301 0.000 0.188 149 N C 1.704 177.192 175.510 -0.037 0.000 1.024 149 N CA 1.101 54.149 53.050 -0.004 0.000 0.852 149 N CB 0.159 38.753 38.487 0.178 0.000 1.003 149 N HN 0.010 nan 8.380 nan 0.000 0.424 150 R N -0.319 120.165 120.500 -0.026 0.000 2.092 150 R HA 0.039 4.559 4.340 0.301 0.000 0.231 150 R C 2.127 178.413 176.300 -0.024 0.000 1.119 150 R CA 1.088 57.180 56.100 -0.014 0.000 0.970 150 R CB -0.282 30.019 30.300 0.001 0.000 0.864 150 R HN 0.241 nan 8.270 nan 0.000 0.440 151 A N 1.208 124.010 122.820 -0.029 0.000 1.969 151 A HA -0.106 4.394 4.320 0.301 0.000 0.218 151 A C 2.088 179.624 177.584 -0.079 0.000 1.169 151 A CA 1.087 53.139 52.037 0.026 0.000 0.635 151 A CB -0.360 18.752 19.000 0.186 0.000 0.810 151 A HN 0.167 nan 8.150 nan 0.000 0.445 152 I N -0.894 119.491 120.570 -0.307 0.000 2.353 152 I HA -0.254 4.096 4.170 0.301 0.000 0.248 152 I C 2.716 178.753 176.117 -0.134 0.000 1.119 152 I CA 1.093 62.174 61.300 -0.364 0.000 1.417 152 I CB -0.391 37.301 38.000 -0.514 0.000 1.078 152 I HN 0.414 nan 8.210 nan 0.000 0.421 153 Q N 0.709 120.458 119.800 -0.084 0.000 2.096 153 Q HA -0.214 4.307 4.340 0.301 0.000 0.204 153 Q C 1.968 177.963 176.000 -0.008 0.000 0.982 153 Q CA 1.516 57.301 55.803 -0.030 0.000 0.850 153 Q CB -0.148 28.584 28.738 -0.009 0.000 0.901 153 Q HN 0.501 nan 8.270 nan 0.000 0.422 154 N N -0.019 118.683 118.700 0.003 0.000 2.205 154 N HA -0.146 4.774 4.740 0.301 0.000 0.186 154 N C 1.804 177.335 175.510 0.036 0.000 1.015 154 N CA 1.690 54.756 53.050 0.026 0.000 0.862 154 N CB -0.251 38.263 38.487 0.046 0.000 0.986 154 N HN 0.307 nan 8.380 nan 0.000 0.429 155 V N -2.603 117.335 119.914 0.041 0.000 2.992 155 V HA 0.420 4.721 4.120 0.301 0.000 0.250 155 V C 0.895 177.013 176.094 0.041 0.000 1.090 155 V CA 0.221 62.556 62.300 0.059 0.000 1.101 155 V CB -0.721 31.167 31.823 0.108 0.000 0.743 155 V HN 0.132 nan 8.190 nan 0.000 0.468 156 A N 0.878 123.709 122.820 0.017 0.000 2.350 156 A HA 0.450 4.951 4.320 0.301 0.000 0.293 156 A C 0.997 178.589 177.584 0.014 0.000 1.231 156 A CA -0.331 51.714 52.037 0.012 0.000 0.883 156 A CB 0.137 19.129 19.000 -0.013 0.000 1.133 156 A HN 0.503 nan 8.150 nan 0.000 0.533 157 K N 1.028 121.441 120.400 0.021 0.000 2.459 157 K HA 0.053 4.553 4.320 0.301 0.000 0.193 157 K C -0.162 176.449 176.600 0.018 0.000 1.030 157 K CA 0.535 56.834 56.287 0.019 0.000 1.026 157 K CB 0.213 32.726 32.500 0.022 0.000 0.809 157 K HN 0.781 nan 8.250 nan 0.000 0.504 158 D N -1.300 119.111 120.400 0.019 0.000 2.692 158 D HA 0.109 4.929 4.640 0.301 0.000 0.303 158 D C -1.080 175.232 176.300 0.019 0.000 1.278 158 D CA -0.722 53.291 54.000 0.023 0.000 0.852 158 D CB 1.647 42.464 40.800 0.029 0.000 1.375 158 D HN -0.333 nan 8.370 nan 0.000 0.453 159 V N 0.654 120.587 119.914 0.031 0.000 2.644 159 V HA 0.437 4.738 4.120 0.301 0.000 0.305 159 V C 0.559 176.644 176.094 -0.015 0.000 1.053 159 V CA 0.704 63.004 62.300 -0.001 0.000 1.186 159 V CB -0.047 31.806 31.823 0.049 0.000 0.895 159 V HN 0.633 nan 8.190 nan 0.000 0.490 160 A N 5.101 127.850 122.820 -0.118 0.000 2.539 160 A HA 0.816 5.316 4.320 0.301 0.000 0.296 160 A C -0.917 176.562 177.584 -0.175 0.000 1.073 160 A CA -0.640 51.338 52.037 -0.099 0.000 0.700 160 A CB 0.995 19.983 19.000 -0.020 0.000 1.296 160 A HN 0.481 nan 8.150 nan 0.000 0.405 161 F N 0.683 120.584 119.950 -0.081 0.000 2.506 161 F HA 0.459 5.069 4.527 0.139 0.000 0.351 161 F C 0.493 176.183 175.800 -0.184 0.000 1.136 161 F CA 0.137 58.052 58.000 -0.141 0.000 1.298 161 F CB 0.582 39.562 39.000 -0.032 0.000 1.145 161 F HN 0.350 nan 8.300 nan 0.000 0.593 162 L N 1.287 122.506 121.223 -0.007 0.000 2.319 162 L HA 0.514 5.034 4.340 0.301 0.000 0.267 162 L C 0.728 177.503 176.870 -0.159 0.000 1.011 162 L CA -1.039 53.681 54.840 -0.201 0.000 0.818 162 L CB 1.800 43.552 42.059 -0.511 0.000 1.316 162 L HN 0.684 nan 8.230 nan 0.000 0.432 163 G N 2.740 111.447 108.800 -0.154 0.000 3.316 163 G HA2 0.487 4.628 3.960 0.301 0.000 0.255 163 G HA3 0.487 4.628 3.960 0.301 0.000 0.255 163 G C -0.309 174.529 174.900 -0.102 0.000 0.880 163 G CA 0.098 45.127 45.100 -0.118 0.000 1.956 163 G HN 0.325 nan 8.290 nan 0.000 0.634 164 I N 0.729 121.237 120.570 -0.103 0.000 2.656 164 I HA 0.546 4.897 4.170 0.301 0.000 0.292 164 I C -0.182 175.997 176.117 0.104 0.000 1.144 164 I CA -0.729 60.567 61.300 -0.007 0.000 1.038 164 I CB 2.922 40.866 38.000 -0.094 0.000 1.244 164 I HN 0.256 nan 8.210 nan 0.000 0.420 165 T N -0.153 114.507 114.554 0.178 0.000 2.821 165 T HA 0.405 4.936 4.350 0.301 0.000 0.306 165 T C -1.177 173.562 174.700 0.065 0.000 1.313 165 T CA -0.716 61.487 62.100 0.172 0.000 1.012 165 T CB 2.067 70.957 68.868 0.038 0.000 1.298 165 T HN 0.655 nan 8.240 nan 0.000 0.502 166 D N 0.397 120.720 120.400 -0.129 0.000 2.788 166 D HA 0.158 4.979 4.640 0.301 0.000 0.289 166 D C 1.014 177.191 176.300 -0.205 0.000 1.340 166 D CA -0.361 53.387 54.000 -0.419 0.000 0.831 166 D CB 0.869 41.008 40.800 -1.102 0.000 1.103 166 D HN 0.434 nan 8.370 nan 0.000 0.476 167 Q N 1.027 120.768 119.800 -0.098 0.000 2.167 167 Q HA -0.073 4.448 4.340 0.301 0.000 0.202 167 Q C 2.044 178.005 176.000 -0.065 0.000 0.970 167 Q CA 1.410 57.176 55.803 -0.062 0.000 0.855 167 Q CB -0.055 28.661 28.738 -0.036 0.000 0.911 167 Q HN 0.388 nan 8.270 nan 0.000 0.438 168 R N -1.103 119.355 120.500 -0.070 0.000 2.064 168 R HA -0.004 4.517 4.340 0.301 0.000 0.228 168 R C -0.142 176.118 176.300 -0.066 0.000 1.144 168 R CA 1.592 57.658 56.100 -0.056 0.000 0.932 168 R CB -0.006 30.267 30.300 -0.046 0.000 0.833 168 R HN 0.140 nan 8.270 nan 0.000 0.429 169 T N 0.875 115.373 114.554 -0.093 0.000 2.879 169 T HA 0.111 4.642 4.350 0.301 0.000 0.290 169 T C -1.476 173.133 174.700 -0.151 0.000 0.993 169 T CA -0.651 61.392 62.100 -0.094 0.000 0.975 169 T CB 1.900 70.725 68.868 -0.071 0.000 0.981 169 T HN 0.145 nan 8.240 nan 0.000 0.439 170 E N 2.997 123.119 120.200 -0.130 0.000 2.529 170 E HA 0.005 4.535 4.350 0.301 0.000 0.259 170 E C 0.965 177.454 176.600 -0.185 0.000 0.966 170 E CA 0.859 57.162 56.400 -0.161 0.000 0.937 170 E CB -0.114 29.530 29.700 -0.094 0.000 0.923 170 E HN 0.749 nan 8.360 nan 0.000 0.468 171 N N 1.973 120.490 118.700 -0.306 0.000 2.948 171 N HA -0.175 4.746 4.740 0.301 0.000 0.239 171 N C -1.226 174.168 175.510 -0.193 0.000 0.954 171 N CA 0.581 53.504 53.050 -0.211 0.000 0.941 171 N CB -0.485 37.979 38.487 -0.039 0.000 1.101 171 N HN 0.228 nan 8.380 nan 0.000 0.579 172 V N 2.551 122.263 119.914 -0.336 0.000 2.313 172 V HA 0.436 4.737 4.120 0.301 0.000 0.278 172 V C -0.264 175.670 176.094 -0.266 0.000 1.017 172 V CA -0.308 61.903 62.300 -0.148 0.000 0.823 172 V CB 0.476 32.250 31.823 -0.080 0.000 1.010 172 V HN 0.105 nan 8.190 nan 0.000 0.443 173 F N 3.439 123.476 119.950 0.144 0.000 2.410 173 F HA 0.548 5.243 4.527 0.280 0.000 0.349 173 F C 0.809 176.679 175.800 0.117 0.000 1.117 173 F CA -0.314 57.787 58.000 0.169 0.000 1.104 173 F CB 1.139 40.323 39.000 0.306 0.000 1.122 173 F HN 0.472 nan 8.300 nan 0.000 0.483 174 E N 1.136 121.457 120.200 0.203 0.000 2.336 174 E HA 0.311 4.842 4.350 0.301 0.000 0.267 174 E C -1.282 175.378 176.600 0.100 0.000 0.906 174 E CA -1.263 55.211 56.400 0.123 0.000 0.781 174 E CB 1.635 31.368 29.700 0.056 0.000 1.261 174 E HN 0.517 nan 8.360 nan 0.000 0.436 175 D N 0.550 120.988 120.400 0.064 0.000 2.393 175 D HA -0.009 4.811 4.640 0.301 0.000 0.246 175 D C 1.047 177.349 176.300 0.004 0.000 1.275 175 D CA -0.386 53.629 54.000 0.026 0.000 0.979 175 D CB 0.626 41.436 40.800 0.017 0.000 1.101 175 D HN 0.406 nan 8.370 nan 0.000 0.505 176 L N -0.904 120.306 121.223 -0.021 0.000 2.353 176 L HA -0.093 4.427 4.340 0.301 0.000 0.220 176 L C 1.959 178.814 176.870 -0.024 0.000 1.133 176 L CA 1.525 56.345 54.840 -0.032 0.000 0.798 176 L CB -0.971 41.056 42.059 -0.053 0.000 0.922 176 L HN 0.653 nan 8.230 nan 0.000 0.445 177 T N -3.723 110.822 114.554 -0.015 0.000 3.144 177 T HA 0.256 4.787 4.350 0.301 0.000 0.249 177 T C 1.320 176.018 174.700 -0.004 0.000 1.089 177 T CA 0.345 62.438 62.100 -0.012 0.000 0.989 177 T CB 0.383 69.244 68.868 -0.011 0.000 0.992 177 T HN 0.447 nan 8.240 nan 0.000 0.540 178 G N 1.411 110.211 108.800 0.000 0.000 2.160 178 G HA2 -0.245 3.896 3.960 0.301 0.000 0.244 178 G HA3 -0.245 3.896 3.960 0.301 0.000 0.244 178 G C -0.206 174.703 174.900 0.015 0.000 1.022 178 G CA -0.126 44.977 45.100 0.005 0.000 0.741 178 G HN 0.736 nan 8.290 nan 0.000 0.508 179 N N 0.105 118.818 118.700 0.023 0.000 2.444 179 N HA 0.401 5.322 4.740 0.301 0.000 0.262 179 N C 0.480 176.023 175.510 0.054 0.000 0.974 179 N CA -0.754 52.315 53.050 0.032 0.000 0.933 179 N CB 0.651 39.154 38.487 0.026 0.000 1.137 179 N HN 0.411 nan 8.380 nan 0.000 0.498 180 R N 2.408 122.944 120.500 0.060 0.000 2.504 180 R HA 0.049 4.570 4.340 0.301 0.000 0.291 180 R C 0.123 176.488 176.300 0.109 0.000 0.974 180 R CA -0.132 56.022 56.100 0.090 0.000 1.077 180 R CB 0.154 30.501 30.300 0.079 0.000 0.926 180 R HN 0.431 nan 8.270 nan 0.000 0.407 181 V N 2.505 122.511 119.914 0.153 0.000 2.834 181 V HA 0.294 4.594 4.120 0.301 0.000 0.301 181 V C 1.055 177.243 176.094 0.157 0.000 1.066 181 V CA -0.402 61.996 62.300 0.163 0.000 1.052 181 V CB 1.745 33.693 31.823 0.207 0.000 1.021 181 V HN 0.944 nan 8.190 nan 0.000 0.480 182 R N 2.124 122.712 120.500 0.148 0.000 2.040 182 R HA 0.160 4.681 4.340 0.301 0.000 0.209 182 R C 0.430 176.802 176.300 0.120 0.000 1.281 182 R CA -0.178 55.996 56.100 0.124 0.000 1.064 182 R CB -0.134 30.231 30.300 0.109 0.000 0.950 182 R HN 0.793 nan 8.270 nan 0.000 0.462 183 Y N 3.030 123.340 120.300 0.016 0.000 2.526 183 Y HA 0.087 4.817 4.550 0.300 0.000 0.330 183 Y C -0.672 175.137 175.900 -0.151 0.000 1.156 183 Y CA 0.548 58.615 58.100 -0.056 0.000 1.419 183 Y CB 0.636 39.081 38.460 -0.026 0.000 1.250 183 Y HN 0.256 nan 8.280 nan 0.000 0.540 184 T N 2.359 116.257 114.554 -1.093 0.000 2.896 184 T HA 0.355 4.886 4.350 0.301 0.000 0.297 184 T C -0.824 172.630 174.700 -2.077 0.000 1.108 184 T CA -1.113 59.993 62.100 -1.657 0.000 1.004 184 T CB 1.690 69.972 68.868 -0.975 0.000 1.159 184 T HN 0.603 nan 8.240 nan 0.000 0.499 185 N N 0.314 117.392 118.700 -2.702 0.000 2.628 185 N HA 0.252 5.173 4.740 0.301 0.000 0.299 185 N C -1.470 173.300 175.510 -1.233 0.000 1.834 185 N CA -0.722 51.321 53.050 -1.678 0.000 0.871 185 N CB 0.164 37.829 38.487 -1.369 0.000 1.377 185 N HN 0.731 nan 8.380 nan 0.000 0.493 186 W N 1.239 122.089 121.300 -0.749 0.000 2.231 186 W HA 0.131 4.959 4.660 0.280 0.000 0.341 186 W C 1.393 177.780 176.519 -0.219 0.000 1.298 186 W CA -0.293 56.849 57.345 -0.338 0.000 1.266 186 W CB 0.352 29.661 29.460 -0.252 0.000 1.172 186 W HN 0.175 nan 8.180 nan 0.000 0.568 187 N N 1.623 120.432 118.700 0.183 0.000 2.482 187 N HA -0.044 4.877 4.740 0.301 0.000 0.260 187 N C -0.117 175.434 175.510 0.068 0.000 1.236 187 N CA -0.633 52.468 53.050 0.085 0.000 0.938 187 N CB 0.586 39.132 38.487 0.099 0.000 1.128 187 N HN 0.385 nan 8.380 nan 0.000 0.448 188 E N 0.872 121.087 120.200 0.025 0.000 2.465 188 E HA 0.098 4.629 4.350 0.301 0.000 0.260 188 E C 0.746 177.346 176.600 0.001 0.000 0.980 188 E CA 1.431 57.834 56.400 0.006 0.000 0.927 188 E CB -0.111 29.587 29.700 -0.003 0.000 0.934 188 E HN 0.744 nan 8.360 nan 0.000 0.459 189 G N 3.563 112.350 108.800 -0.022 0.000 2.175 189 G HA2 -0.203 3.938 3.960 0.301 0.000 0.244 189 G HA3 -0.203 3.938 3.960 0.301 0.000 0.244 189 G C -0.170 174.689 174.900 -0.068 0.000 0.982 189 G CA 0.232 45.310 45.100 -0.037 0.000 0.641 189 G HN 0.505 nan 8.290 nan 0.000 0.527 190 E N 1.038 121.192 120.200 -0.078 0.000 2.221 190 E HA 0.540 5.071 4.350 0.301 0.000 0.268 190 E C -2.527 173.765 176.600 -0.514 0.000 0.933 190 E CA -1.920 54.372 56.400 -0.180 0.000 0.809 190 E CB 2.247 31.971 29.700 0.039 0.000 1.190 190 E HN 0.239 nan 8.360 nan 0.000 0.406 191 P HA 0.179 nan 4.420 nan 0.000 0.284 191 P C -0.102 177.006 177.300 -0.320 0.000 1.253 191 P CA -0.301 62.341 63.100 -0.763 0.000 0.800 191 P CB 0.756 31.778 31.700 -1.130 0.000 0.961 192 N N 0.888 119.492 118.700 -0.161 0.000 2.159 192 N HA -0.038 4.882 4.740 0.301 0.000 0.217 192 N C 0.298 175.786 175.510 -0.036 0.000 1.223 192 N CA -0.442 52.558 53.050 -0.084 0.000 0.896 192 N CB -1.086 37.367 38.487 -0.057 0.000 1.064 192 N HN 0.237 nan 8.380 nan 0.000 0.518 193 N N 0.571 119.263 118.700 -0.013 0.000 2.698 193 N HA -0.193 4.728 4.740 0.301 0.000 0.258 193 N C -0.277 175.242 175.510 0.016 0.000 0.978 193 N CA 0.753 53.813 53.050 0.016 0.000 0.777 193 N CB -1.320 37.170 38.487 0.006 0.000 0.907 193 N HN 0.443 nan 8.380 nan 0.000 0.543 194 V N -1.595 118.332 119.914 0.022 0.000 3.139 194 V HA 0.635 4.936 4.120 0.301 0.000 0.307 194 V C 1.832 177.943 176.094 0.028 0.000 1.095 194 V CA 0.198 62.511 62.300 0.022 0.000 1.160 194 V CB 0.865 32.703 31.823 0.026 0.000 1.003 194 V HN 0.809 nan 8.190 nan 0.000 0.489 195 G N 3.761 112.575 108.800 0.022 0.000 2.611 195 G HA2 -0.340 3.801 3.960 0.301 0.000 0.301 195 G HA3 -0.340 3.801 3.960 0.301 0.000 0.301 195 G C 1.030 175.942 174.900 0.021 0.000 1.233 195 G CA 1.518 46.631 45.100 0.023 0.000 0.993 195 G HN 2.436 nan 8.290 nan 0.000 0.553 196 S N 0.784 116.499 115.700 0.025 0.000 2.603 196 S HA 0.460 5.111 4.470 0.301 0.000 0.229 196 S C 1.336 175.951 174.600 0.026 0.000 0.972 196 S CA 1.067 59.281 58.200 0.022 0.000 0.935 196 S CB -0.231 62.983 63.200 0.024 0.000 0.769 196 S HN 2.709 nan 8.310 nan 0.000 0.536 197 G N 0.202 109.022 108.800 0.033 0.000 2.627 197 G HA2 0.161 4.301 3.960 0.301 0.000 0.680 197 G HA3 0.161 4.301 3.960 0.301 0.000 0.680 197 G C -1.538 173.399 174.900 0.062 0.000 1.341 197 G CA -1.089 44.034 45.100 0.037 0.000 0.835 197 G HN 0.237 nan 8.290 nan 0.000 0.643 198 E N 1.043 121.287 120.200 0.074 0.000 2.279 198 E HA 0.347 4.877 4.350 0.301 0.000 0.252 198 E C -0.330 176.353 176.600 0.138 0.000 0.894 198 E CA -0.899 55.570 56.400 0.115 0.000 0.785 198 E CB 1.146 30.916 29.700 0.116 0.000 1.237 198 E HN 0.365 nan 8.360 nan 0.000 0.418 199 N N 1.094 119.877 118.700 0.138 0.000 2.177 199 N HA 0.138 5.059 4.740 0.301 0.000 0.218 199 N C -0.552 175.067 175.510 0.183 0.000 1.182 199 N CA 0.036 53.165 53.050 0.131 0.000 0.882 199 N CB 0.600 39.114 38.487 0.044 0.000 1.052 199 N HN 0.259 nan 8.380 nan 0.000 0.519 200 c N 0.132 118.864 118.600 0.220 0.000 2.630 200 c HA 0.722 5.473 4.570 0.301 0.000 0.346 200 c C 0.093 174.342 174.090 0.266 0.000 1.245 200 c CA -0.575 55.878 56.329 0.207 0.000 1.804 200 c CB 2.244 44.854 42.510 0.166 0.000 2.279 200 c HN -0.041 nan 8.230 nan 0.000 0.498 201 V N 1.867 121.894 119.914 0.188 0.000 2.709 201 V HA 0.735 5.035 4.120 0.301 0.000 0.308 201 V C -0.423 175.631 176.094 -0.066 0.000 1.062 201 V CA -0.416 61.916 62.300 0.053 0.000 0.901 201 V CB 1.615 33.341 31.823 -0.162 0.000 1.003 201 V HN 0.811 nan 8.190 nan 0.000 0.425 202 V N 2.433 122.213 119.914 -0.223 0.000 2.914 202 V HA 0.782 5.083 4.120 0.301 0.000 0.314 202 V C -0.861 175.046 176.094 -0.312 0.000 1.084 202 V CA -1.076 60.999 62.300 -0.375 0.000 0.963 202 V CB 1.979 33.349 31.823 -0.755 0.000 1.025 202 V HN 0.753 nan 8.190 nan 0.000 0.432 203 L N 3.730 124.785 121.223 -0.280 0.000 2.257 203 L HA 0.563 5.083 4.340 0.301 0.000 0.290 203 L C -0.185 176.637 176.870 -0.080 0.000 1.044 203 L CA -0.000 54.752 54.840 -0.146 0.000 0.810 203 L CB 0.518 42.491 42.059 -0.144 0.000 1.193 203 L HN 0.746 nan 8.230 nan 0.000 0.425 204 L N 3.180 124.398 121.223 -0.009 0.000 2.476 204 L HA 0.198 4.718 4.340 0.301 0.000 0.255 204 L C 1.623 178.498 176.870 0.007 0.000 1.218 204 L CA 0.117 54.955 54.840 -0.003 0.000 0.819 204 L CB 0.620 42.695 42.059 0.027 0.000 1.119 204 L HN 0.778 nan 8.230 nan 0.000 0.485 205 T N -3.022 111.538 114.554 0.010 0.000 3.113 205 T HA -0.082 4.449 4.350 0.301 0.000 0.263 205 T C 1.026 175.735 174.700 0.015 0.000 1.143 205 T CA 0.781 62.887 62.100 0.011 0.000 1.090 205 T CB -0.542 68.334 68.868 0.013 0.000 0.922 205 T HN 0.714 nan 8.240 nan 0.000 0.521 206 N N 0.866 119.577 118.700 0.019 0.000 2.270 206 N HA 0.252 5.172 4.740 0.301 0.000 0.198 206 N C 1.496 177.019 175.510 0.021 0.000 1.117 206 N CA 0.390 53.450 53.050 0.017 0.000 0.845 206 N CB -0.201 38.295 38.487 0.015 0.000 0.980 206 N HN 0.525 nan 8.380 nan 0.000 0.486 207 G N -0.227 108.594 108.800 0.035 0.000 2.225 207 G HA2 -0.283 3.858 3.960 0.301 0.000 0.254 207 G HA3 -0.283 3.858 3.960 0.301 0.000 0.254 207 G C -0.009 174.946 174.900 0.092 0.000 0.988 207 G CA 0.317 45.451 45.100 0.056 0.000 0.625 207 G HN 0.385 nan 8.290 nan 0.000 0.527 208 K N -0.368 120.072 120.400 0.066 0.000 2.090 208 K HA 0.494 4.995 4.320 0.301 0.000 0.250 208 K C 0.023 176.761 176.600 0.230 0.000 1.004 208 K CA -0.524 55.789 56.287 0.044 0.000 0.919 208 K CB 0.647 33.148 32.500 0.002 0.000 1.045 208 K HN 0.198 nan 8.250 nan 0.000 0.471 209 W N 0.495 121.714 121.300 -0.135 0.000 2.516 209 W HA 0.343 5.190 4.660 0.312 0.000 0.343 209 W C 0.396 176.969 176.519 0.090 0.000 1.094 209 W CA -0.798 56.458 57.345 -0.148 0.000 1.250 209 W CB -0.050 29.101 29.460 -0.515 0.000 1.308 209 W HN 0.485 nan 8.180 nan 0.000 0.588 210 N N 1.580 120.468 118.700 0.315 0.000 2.260 210 N HA 0.165 5.086 4.740 0.301 0.000 0.293 210 N C -1.480 174.205 175.510 0.292 0.000 1.058 210 N CA -0.499 52.719 53.050 0.280 0.000 0.824 210 N CB 1.346 39.891 38.487 0.097 0.000 1.551 210 N HN 0.357 nan 8.380 nan 0.000 0.475 211 D N 1.514 122.097 120.400 0.306 0.000 2.256 211 D HA 0.391 5.212 4.640 0.301 0.000 0.250 211 D C 0.159 176.553 176.300 0.157 0.000 1.093 211 D CA -0.374 53.789 54.000 0.271 0.000 0.882 211 D CB 1.235 42.173 40.800 0.230 0.000 1.185 211 D HN 0.272 nan 8.370 nan 0.000 0.437 212 V N -2.191 117.821 119.914 0.164 0.000 3.160 212 V HA 0.673 4.974 4.120 0.301 0.000 0.310 212 V C -3.048 173.189 176.094 0.238 0.000 1.181 212 V CA -2.747 59.654 62.300 0.169 0.000 1.047 212 V CB 1.710 33.583 31.823 0.084 0.000 1.068 212 V HN 0.283 nan 8.190 nan 0.000 0.441 213 P HA 0.306 nan 4.420 nan 0.000 0.271 213 P C 0.524 178.008 177.300 0.306 0.000 1.220 213 P CA -0.021 63.212 63.100 0.222 0.000 0.768 213 P CB 0.717 32.525 31.700 0.180 0.000 0.848 214 c N 1.436 120.164 118.600 0.212 0.000 2.419 214 c HA -0.104 4.647 4.570 0.301 0.000 0.283 214 c C 2.355 176.563 174.090 0.195 0.000 1.373 214 c CA 1.717 58.147 56.329 0.168 0.000 1.781 214 c CB -1.693 40.839 42.510 0.037 0.000 1.886 214 c HN 0.631 nan 8.230 nan 0.000 0.520 215 S N -0.457 115.349 115.700 0.176 0.000 2.562 215 S HA 0.020 4.671 4.470 0.301 0.000 0.221 215 S C -0.055 174.645 174.600 0.166 0.000 0.975 215 S CA 0.278 58.562 58.200 0.140 0.000 0.918 215 S CB -0.273 62.978 63.200 0.084 0.000 0.772 215 S HN 0.512 nan 8.310 nan 0.000 0.531 216 D N 2.289 122.836 120.400 0.244 0.000 2.344 216 D HA 0.457 5.278 4.640 0.301 0.000 0.244 216 D C -0.455 175.873 176.300 0.047 0.000 1.134 216 D CA 0.135 54.198 54.000 0.105 0.000 0.930 216 D CB 1.276 42.153 40.800 0.128 0.000 1.175 216 D HN 0.099 nan 8.370 nan 0.000 0.437 217 S N 0.606 116.108 115.700 -0.330 0.000 2.462 217 S HA 0.646 5.296 4.470 0.301 0.000 0.294 217 S C -0.727 173.367 174.600 -0.844 0.000 1.144 217 S CA -0.500 57.512 58.200 -0.314 0.000 1.088 217 S CB 0.307 63.403 63.200 -0.173 0.000 1.009 217 S HN 0.238 nan 8.310 nan 0.000 0.484 218 F N 0.542 120.366 119.950 -0.210 0.000 2.715 218 F HA 0.499 5.141 4.527 0.190 0.000 0.318 218 F C -0.089 175.630 175.800 -0.135 0.000 1.141 218 F CA -1.174 56.635 58.000 -0.318 0.000 0.950 218 F CB 0.782 39.329 39.000 -0.755 0.000 1.374 218 F HN 0.273 nan 8.300 nan 0.000 0.477 219 L N 1.396 122.680 121.223 0.103 0.000 2.476 219 L HA 0.524 5.045 4.340 0.301 0.000 0.255 219 L C -0.339 176.618 176.870 0.145 0.000 1.218 219 L CA -0.624 54.275 54.840 0.098 0.000 0.819 219 L CB 0.769 42.867 42.059 0.066 0.000 1.119 219 L HN 0.410 nan 8.230 nan 0.000 0.485 220 V N 1.463 121.468 119.914 0.151 0.000 2.709 220 V HA 0.499 4.799 4.120 0.301 0.000 0.308 220 V C -0.720 175.448 176.094 0.122 0.000 1.062 220 V CA -0.516 61.889 62.300 0.176 0.000 0.901 220 V CB 2.286 34.229 31.823 0.200 0.000 1.003 220 V HN 0.360 nan 8.190 nan 0.000 0.425 221 V N 6.264 126.237 119.914 0.098 0.000 2.398 221 V HA 0.456 4.757 4.120 0.301 0.000 0.286 221 V C 0.134 176.298 176.094 0.117 0.000 1.026 221 V CA -0.410 61.952 62.300 0.103 0.000 0.868 221 V CB 1.275 33.121 31.823 0.040 0.000 0.982 221 V HN 1.047 nan 8.190 nan 0.000 0.443 222 c N 4.014 122.715 118.600 0.168 0.000 2.364 222 c HA 0.635 5.385 4.570 0.301 0.000 0.356 222 c C 0.277 174.419 174.090 0.086 0.000 1.201 222 c CA -0.579 55.785 56.329 0.059 0.000 2.227 222 c CB 0.925 43.492 42.510 0.095 0.000 2.387 222 c HN 0.953 nan 8.230 nan 0.000 0.546 223 E N 0.720 120.761 120.200 -0.265 0.000 2.248 223 E HA 0.700 5.230 4.350 0.301 0.000 0.267 223 E C -1.801 174.380 176.600 -0.698 0.000 0.877 223 E CA -0.282 55.967 56.400 -0.252 0.000 0.759 223 E CB 1.025 30.710 29.700 -0.025 0.000 1.182 223 E HN 0.569 nan 8.360 nan 0.000 0.418 224 F N 1.181 121.024 119.950 -0.179 0.000 2.613 224 F HA 0.525 5.235 4.527 0.303 0.000 0.314 224 F C 0.101 175.682 175.800 -0.365 0.000 1.075 224 F CA -0.467 57.452 58.000 -0.136 0.000 0.945 224 F CB 2.283 41.303 39.000 0.034 0.000 1.310 224 F HN 0.547 nan 8.300 nan 0.000 0.467 225 S N 0.000 115.625 115.700 -0.126 0.000 2.498 225 S HA 0.000 4.650 4.470 0.301 0.000 0.327 225 S CA 0.000 57.979 58.200 -0.368 0.000 1.107 225 S CB 0.000 63.019 63.200 -0.301 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517