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 1bv4_1_A DATA FIRST_RESID 115 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTENVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF SD 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.371 176.600 -0.381 0.000 0.988 115 K CA 0.000 56.172 56.287 -0.193 0.000 0.838 115 K CB 0.000 32.341 32.500 -0.265 0.000 1.064 116 Y N 0.237 120.230 120.300 -0.510 0.000 2.509 116 Y HA 0.821 5.368 4.550 -0.004 0.000 0.341 116 Y C -0.973 174.591 175.900 -0.559 0.000 1.038 116 Y CA -1.460 56.336 58.100 -0.507 0.000 1.089 116 Y CB 0.794 39.169 38.460 -0.141 0.000 1.241 116 Y HN 0.280 nan 8.280 nan 0.000 0.468 117 F N 2.177 122.235 119.950 0.181 0.000 2.538 117 F HA 0.800 5.327 4.527 -0.001 0.000 0.325 117 F C -0.283 175.620 175.800 0.171 0.000 1.066 117 F CA -1.385 56.666 58.000 0.084 0.000 0.946 117 F CB 2.144 41.168 39.000 0.039 0.000 1.199 117 F HN 0.394 nan 8.300 nan 0.000 0.473 118 M N 1.672 121.481 119.600 0.349 0.000 2.433 118 M HA 0.479 4.956 4.480 -0.004 0.000 0.290 118 M C -0.914 175.506 176.300 0.200 0.000 1.173 118 M CA -0.709 54.761 55.300 0.284 0.000 0.905 118 M CB 2.749 35.563 32.600 0.357 0.000 1.692 118 M HN 0.646 nan 8.290 nan 0.000 0.462 119 S N 0.704 116.493 115.700 0.149 0.000 2.621 119 S HA 0.799 5.267 4.470 -0.004 0.000 0.302 119 S C -0.083 174.576 174.600 0.098 0.000 1.093 119 S CA -0.722 57.542 58.200 0.105 0.000 1.017 119 S CB 1.729 64.976 63.200 0.078 0.000 1.077 119 S HN 0.755 nan 8.310 nan 0.000 0.517 120 S N 0.470 116.221 115.700 0.085 0.000 2.669 120 S HA 0.440 4.908 4.470 -0.004 0.000 0.270 120 S C 0.755 175.392 174.600 0.062 0.000 1.225 120 S CA -0.671 57.575 58.200 0.078 0.000 0.991 120 S CB 0.768 64.016 63.200 0.080 0.000 0.987 120 S HN 0.666 nan 8.310 nan 0.000 0.552 121 V N 0.688 120.634 119.914 0.053 0.000 2.992 121 V HA 0.151 4.269 4.120 -0.004 0.000 0.250 121 V C 1.136 177.250 176.094 0.034 0.000 1.090 121 V CA 0.928 63.253 62.300 0.041 0.000 1.101 121 V CB -0.967 30.877 31.823 0.035 0.000 0.743 121 V HN 0.893 nan 8.190 nan 0.000 0.468 122 R N 0.238 120.761 120.500 0.037 0.000 2.892 122 R HA 0.665 5.002 4.340 -0.004 0.000 0.265 122 R C -0.653 175.670 176.300 0.038 0.000 1.025 122 R CA -0.951 55.166 56.100 0.028 0.000 0.982 122 R CB 1.541 31.854 30.300 0.022 0.000 1.185 122 R HN 0.029 nan 8.270 nan 0.000 0.484 123 R N 1.284 121.795 120.500 0.018 0.000 2.500 123 R HA 0.467 4.805 4.340 -0.004 0.000 0.275 123 R C -0.019 176.308 176.300 0.046 0.000 1.051 123 R CA -0.398 55.715 56.100 0.021 0.000 1.088 123 R CB 1.178 31.438 30.300 -0.065 0.000 1.063 123 R HN 0.747 nan 8.270 nan 0.000 0.511 124 M N -0.673 118.997 119.600 0.117 0.000 2.732 124 M HA 0.500 4.978 4.480 -0.004 0.000 0.272 124 M C -2.997 173.469 176.300 0.278 0.000 1.203 124 M CA -2.488 52.894 55.300 0.137 0.000 0.841 124 M CB 2.365 35.030 32.600 0.108 0.000 1.685 124 M HN 0.176 nan 8.290 nan 0.000 0.492 125 P HA 0.164 nan 4.420 nan 0.000 0.273 125 P C 0.500 177.814 177.300 0.024 0.000 1.250 125 P CA -0.585 62.652 63.100 0.227 0.000 0.793 125 P CB 0.578 32.338 31.700 0.099 0.000 1.011 126 L N 2.116 123.126 121.223 -0.354 0.000 2.042 126 L HA -0.224 4.113 4.340 -0.004 0.000 0.210 126 L C 1.676 178.384 176.870 -0.269 0.000 1.076 126 L CA 2.056 56.501 54.840 -0.658 0.000 0.749 126 L CB -1.304 40.302 42.059 -0.755 0.000 0.893 126 L HN 0.338 nan 8.230 nan 0.000 0.432 127 N N -0.990 117.619 118.700 -0.153 0.000 2.094 127 N HA -0.232 4.505 4.740 -0.004 0.000 0.191 127 N C 1.852 177.328 175.510 -0.055 0.000 1.023 127 N CA 1.509 54.508 53.050 -0.086 0.000 0.857 127 N CB -0.153 38.305 38.487 -0.048 0.000 1.013 127 N HN 0.383 nan 8.380 nan 0.000 0.426 128 R N 0.469 120.951 120.500 -0.030 0.000 2.115 128 R HA 0.048 4.386 4.340 -0.004 0.000 0.226 128 R C 2.306 178.605 176.300 -0.002 0.000 1.100 128 R CA 0.881 56.979 56.100 -0.003 0.000 0.980 128 R CB -0.128 30.185 30.300 0.022 0.000 0.875 128 R HN 0.206 nan 8.270 nan 0.000 0.445 129 A N 1.635 124.447 122.820 -0.014 0.000 1.898 129 A HA -0.178 4.140 4.320 -0.004 0.000 0.216 129 A C 1.870 179.433 177.584 -0.035 0.000 1.181 129 A CA 1.294 53.328 52.037 -0.004 0.000 0.620 129 A CB -0.203 18.798 19.000 0.001 0.000 0.819 129 A HN 0.182 nan 8.150 nan 0.000 0.442 130 K N -0.215 120.142 120.400 -0.070 0.000 2.063 130 K HA -0.096 4.222 4.320 -0.004 0.000 0.208 130 K C 2.299 178.878 176.600 -0.035 0.000 1.048 130 K CA 1.221 57.469 56.287 -0.066 0.000 0.928 130 K CB -0.342 32.112 32.500 -0.077 0.000 0.713 130 K HN 0.442 nan 8.250 nan 0.000 0.442 131 A N 1.393 124.200 122.820 -0.022 0.000 1.902 131 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 131 A C 2.107 179.699 177.584 0.013 0.000 1.181 131 A CA 1.114 53.149 52.037 -0.004 0.000 0.623 131 A CB -0.519 18.481 19.000 -0.001 0.000 0.818 131 A HN 0.235 nan 8.150 nan 0.000 0.443 132 L N 0.044 121.279 121.223 0.019 0.000 1.989 132 L HA -0.190 4.148 4.340 -0.004 0.000 0.211 132 L C 2.477 179.384 176.870 0.061 0.000 1.071 132 L CA 2.428 57.294 54.840 0.042 0.000 0.749 132 L CB -0.982 41.107 42.059 0.049 0.000 0.890 132 L HN 0.475 nan 8.230 nan 0.000 0.431 133 c N -0.515 118.102 118.600 0.030 0.000 2.425 133 c HA -0.106 4.461 4.570 -0.004 0.000 0.277 133 c C 3.119 177.234 174.090 0.041 0.000 1.280 133 c CA 0.985 57.320 56.329 0.010 0.000 1.744 133 c CB -1.448 40.992 42.510 -0.116 0.000 1.989 133 c HN 0.802 nan 8.230 nan 0.000 0.491 134 S N 1.421 117.131 115.700 0.017 0.000 2.402 134 S HA -0.203 4.264 4.470 -0.004 0.000 0.229 134 S C 1.636 176.272 174.600 0.060 0.000 1.021 134 S CA 1.711 59.928 58.200 0.028 0.000 0.974 134 S CB -0.520 62.683 63.200 0.005 0.000 0.800 134 S HN 0.591 nan 8.310 nan 0.000 0.484 135 E N 1.713 121.949 120.200 0.061 0.000 2.160 135 E HA -0.034 4.314 4.350 -0.004 0.000 0.195 135 E C 1.221 177.869 176.600 0.080 0.000 0.991 135 E CA 1.119 57.555 56.400 0.060 0.000 0.810 135 E CB -0.454 29.277 29.700 0.052 0.000 0.742 135 E HN 0.678 nan 8.360 nan 0.000 0.466 136 L N 0.427 121.733 121.223 0.138 0.000 2.848 136 L HA 0.227 4.565 4.340 -0.004 0.000 0.240 136 L C -0.129 176.882 176.870 0.235 0.000 1.232 136 L CA 0.019 54.948 54.840 0.149 0.000 1.031 136 L CB -0.209 41.934 42.059 0.140 0.000 1.338 136 L HN 0.114 nan 8.230 nan 0.000 0.509 137 Q N -0.544 119.368 119.800 0.186 0.000 2.487 137 Q HA -0.172 4.166 4.340 -0.004 0.000 0.279 137 Q C 0.417 176.565 176.000 0.246 0.000 1.228 137 Q CA 0.536 56.441 55.803 0.170 0.000 0.873 137 Q CB -1.813 27.002 28.738 0.128 0.000 1.260 137 Q HN 0.680 nan 8.270 nan 0.000 0.471 138 G N -1.011 107.898 108.800 0.181 0.000 3.222 138 G HA2 0.802 4.760 3.960 -0.004 0.000 0.263 138 G HA3 0.802 4.760 3.960 -0.004 0.000 0.263 138 G C -1.008 173.762 174.900 -0.217 0.000 1.312 138 G CA 0.314 45.302 45.100 -0.187 0.000 0.934 138 G HN 0.068 nan 8.290 nan 0.000 0.577 139 T N -1.870 112.476 114.554 -0.348 0.000 2.792 139 T HA 0.448 4.796 4.350 -0.004 0.000 0.303 139 T C -0.861 173.708 174.700 -0.220 0.000 1.310 139 T CA -0.354 61.624 62.100 -0.203 0.000 1.007 139 T CB 1.420 70.208 68.868 -0.133 0.000 1.335 139 T HN 0.584 nan 8.240 nan 0.000 0.504 140 V N 2.999 122.826 119.914 -0.144 0.000 2.599 140 V HA 0.421 4.539 4.120 -0.004 0.000 0.300 140 V C 1.297 177.321 176.094 -0.116 0.000 1.034 140 V CA 0.089 62.316 62.300 -0.121 0.000 1.115 140 V CB 0.282 32.041 31.823 -0.106 0.000 0.934 140 V HN 1.098 nan 8.190 nan 0.000 0.485 141 A N 4.656 127.414 122.820 -0.103 0.000 2.546 141 A HA 0.382 4.700 4.320 -0.004 0.000 0.243 141 A C 0.585 178.099 177.584 -0.117 0.000 1.063 141 A CA 0.275 52.267 52.037 -0.075 0.000 0.757 141 A CB -0.200 18.725 19.000 -0.125 0.000 0.991 141 A HN 0.869 nan 8.150 nan 0.000 0.503 142 T N 5.829 120.346 114.554 -0.062 0.000 2.934 142 T HA 0.475 4.823 4.350 -0.004 0.000 0.328 142 T C -2.862 171.842 174.700 0.007 0.000 1.068 142 T CA -0.787 61.272 62.100 -0.069 0.000 1.018 142 T CB 1.276 70.128 68.868 -0.027 0.000 1.009 142 T HN 0.436 nan 8.240 nan 0.000 0.471 143 P HA 0.279 nan 4.420 nan 0.000 0.271 143 P C 0.571 178.011 177.300 0.233 0.000 1.226 143 P CA -0.536 62.638 63.100 0.123 0.000 0.765 143 P CB 0.729 32.579 31.700 0.250 0.000 0.835 144 R N 2.138 122.684 120.500 0.076 0.000 2.362 144 R HA 0.218 4.555 4.340 -0.004 0.000 0.227 144 R C 0.169 176.335 176.300 -0.223 0.000 0.905 144 R CA 0.159 56.291 56.100 0.053 0.000 1.067 144 R CB -0.626 29.700 30.300 0.044 0.000 1.078 144 R HN 0.657 nan 8.270 nan 0.000 0.516 145 N N -3.091 115.239 118.700 -0.617 0.000 3.227 145 N HA 0.171 4.909 4.740 -0.004 0.000 0.241 145 N C 0.045 174.962 175.510 -0.989 0.000 1.480 145 N CA -0.090 52.326 53.050 -1.057 0.000 0.886 145 N CB 0.216 38.451 38.487 -0.421 0.000 1.406 145 N HN -0.212 nan 8.380 nan 0.000 0.514 146 A N -0.311 122.073 122.820 -0.726 0.000 1.972 146 A HA -0.128 4.190 4.320 -0.004 0.000 0.219 146 A C 1.461 178.964 177.584 -0.136 0.000 1.169 146 A CA 1.784 53.661 52.037 -0.266 0.000 0.635 146 A CB -0.869 18.073 19.000 -0.096 0.000 0.810 146 A HN 0.740 nan 8.150 nan 0.000 0.446 147 E N 0.142 120.262 120.200 -0.133 0.000 2.072 147 E HA -0.133 4.215 4.350 -0.004 0.000 0.191 147 E C 1.928 178.520 176.600 -0.014 0.000 0.985 147 E CA 1.490 57.861 56.400 -0.049 0.000 0.801 147 E CB -0.279 29.402 29.700 -0.032 0.000 0.750 147 E HN 0.756 nan 8.360 nan 0.000 0.452 148 E N 0.110 120.293 120.200 -0.029 0.000 2.106 148 E HA -0.168 4.180 4.350 -0.004 0.000 0.192 148 E C 1.892 178.440 176.600 -0.087 0.000 0.984 148 E CA 0.910 57.326 56.400 0.027 0.000 0.806 148 E CB -0.107 29.634 29.700 0.067 0.000 0.750 148 E HN 0.132 nan 8.360 nan 0.000 0.458 149 N N 0.883 119.554 118.700 -0.048 0.000 2.069 149 N HA -0.167 4.571 4.740 -0.004 0.000 0.191 149 N C 1.707 177.207 175.510 -0.017 0.000 1.031 149 N CA 1.273 54.342 53.050 0.031 0.000 0.852 149 N CB 0.122 38.725 38.487 0.193 0.000 1.018 149 N HN 0.002 nan 8.380 nan 0.000 0.423 150 R N -0.302 120.192 120.500 -0.010 0.000 2.081 150 R HA -0.027 4.311 4.340 -0.004 0.000 0.235 150 R C 2.178 178.468 176.300 -0.017 0.000 1.131 150 R CA 1.235 57.332 56.100 -0.005 0.000 0.960 150 R CB -0.401 29.902 30.300 0.005 0.000 0.856 150 R HN 0.282 nan 8.270 nan 0.000 0.436 151 A N 1.187 124.000 122.820 -0.012 0.000 1.902 151 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 151 A C 2.125 179.651 177.584 -0.096 0.000 1.181 151 A CA 1.226 53.283 52.037 0.034 0.000 0.623 151 A CB -0.442 18.686 19.000 0.213 0.000 0.818 151 A HN 0.186 nan 8.150 nan 0.000 0.443 152 I N -0.898 119.454 120.570 -0.364 0.000 2.315 152 I HA -0.223 3.945 4.170 -0.004 0.000 0.248 152 I C 2.729 178.729 176.117 -0.197 0.000 1.117 152 I CA 1.204 62.213 61.300 -0.485 0.000 1.404 152 I CB -0.246 37.371 38.000 -0.638 0.000 1.071 152 I HN 0.344 nan 8.210 nan 0.000 0.419 153 Q N 0.970 120.699 119.800 -0.119 0.000 2.167 153 Q HA -0.208 4.130 4.340 -0.004 0.000 0.202 153 Q C 1.806 177.790 176.000 -0.026 0.000 0.970 153 Q CA 1.548 57.316 55.803 -0.057 0.000 0.855 153 Q CB -0.305 28.418 28.738 -0.024 0.000 0.911 153 Q HN 0.454 nan 8.270 nan 0.000 0.438 154 N N -0.753 117.940 118.700 -0.012 0.000 2.216 154 N HA -0.100 4.637 4.740 -0.004 0.000 0.183 154 N C 1.616 177.146 175.510 0.033 0.000 1.017 154 N CA 1.083 54.144 53.050 0.018 0.000 0.861 154 N CB 0.125 38.634 38.487 0.037 0.000 0.986 154 N HN -0.001 nan 8.380 nan 0.000 0.428 155 V N 0.172 120.109 119.914 0.039 0.000 2.407 155 V HA 0.121 4.239 4.120 -0.004 0.000 0.245 155 V C 0.864 176.983 176.094 0.040 0.000 1.041 155 V CA 1.245 63.587 62.300 0.069 0.000 1.040 155 V CB -0.703 31.195 31.823 0.125 0.000 0.671 155 V HN 0.401 nan 8.190 nan 0.000 0.455 156 A N 0.659 123.481 122.820 0.004 0.000 2.506 156 A HA 0.313 4.631 4.320 -0.004 0.000 0.320 156 A C 1.307 178.890 177.584 -0.002 0.000 1.424 156 A CA -0.418 51.617 52.037 -0.003 0.000 1.044 156 A CB 0.112 19.090 19.000 -0.037 0.000 1.140 156 A HN 0.213 nan 8.150 nan 0.000 0.538 157 K N 1.179 121.587 120.400 0.012 0.000 2.057 157 K HA -0.086 4.232 4.320 -0.004 0.000 0.206 157 K C 0.433 177.037 176.600 0.008 0.000 1.050 157 K CA 1.102 57.396 56.287 0.011 0.000 0.935 157 K CB -0.101 32.409 32.500 0.018 0.000 0.715 157 K HN 0.804 nan 8.250 nan 0.000 0.439 158 D N -0.590 119.817 120.400 0.011 0.000 2.478 158 D HA 0.130 4.768 4.640 -0.004 0.000 0.263 158 D C -0.617 175.685 176.300 0.003 0.000 1.153 158 D CA -0.686 53.323 54.000 0.014 0.000 1.038 158 D CB 1.148 41.963 40.800 0.025 0.000 1.120 158 D HN -0.295 nan 8.370 nan 0.000 0.564 159 V N 0.656 120.579 119.914 0.015 0.000 2.617 159 V HA 0.424 4.541 4.120 -0.004 0.000 0.304 159 V C 0.494 176.557 176.094 -0.052 0.000 1.040 159 V CA 0.487 62.767 62.300 -0.033 0.000 1.149 159 V CB -0.063 31.764 31.823 0.007 0.000 0.914 159 V HN 0.649 nan 8.190 nan 0.000 0.487 160 A N 4.871 127.596 122.820 -0.159 0.000 2.515 160 A HA 0.812 5.130 4.320 -0.004 0.000 0.298 160 A C -0.929 176.529 177.584 -0.211 0.000 1.059 160 A CA -0.629 51.327 52.037 -0.134 0.000 0.698 160 A CB 0.971 19.934 19.000 -0.061 0.000 1.289 160 A HN 0.489 nan 8.150 nan 0.000 0.404 161 F N 0.762 120.646 119.950 -0.109 0.000 2.506 161 F HA 0.460 4.985 4.527 -0.004 0.000 0.351 161 F C 0.587 176.261 175.800 -0.211 0.000 1.136 161 F CA 0.321 58.226 58.000 -0.159 0.000 1.298 161 F CB 0.578 39.543 39.000 -0.059 0.000 1.145 161 F HN 0.363 nan 8.300 nan 0.000 0.593 162 L N 1.026 122.233 121.223 -0.025 0.000 2.303 162 L HA 0.550 4.887 4.340 -0.004 0.000 0.266 162 L C 0.706 177.486 176.870 -0.151 0.000 1.011 162 L CA -1.104 53.609 54.840 -0.211 0.000 0.818 162 L CB 1.569 43.319 42.059 -0.515 0.000 1.326 162 L HN 0.670 nan 8.230 nan 0.000 0.435 163 G N 2.154 110.859 108.800 -0.158 0.000 3.343 163 G HA2 0.531 4.489 3.960 -0.004 0.000 0.264 163 G HA3 0.531 4.489 3.960 -0.004 0.000 0.264 163 G C -0.351 174.498 174.900 -0.084 0.000 0.884 163 G CA 0.050 45.081 45.100 -0.116 0.000 1.916 163 G HN 0.326 nan 8.290 nan 0.000 0.618 164 I N 0.986 121.520 120.570 -0.061 0.000 2.644 164 I HA 0.474 4.642 4.170 -0.004 0.000 0.291 164 I C -0.252 175.986 176.117 0.201 0.000 1.180 164 I CA -0.734 60.601 61.300 0.058 0.000 1.040 164 I CB 2.795 40.786 38.000 -0.014 0.000 1.255 164 I HN 0.267 nan 8.210 nan 0.000 0.422 165 T N 0.174 114.859 114.554 0.218 0.000 2.843 165 T HA 0.420 4.768 4.350 -0.004 0.000 0.302 165 T C -0.974 173.674 174.700 -0.086 0.000 1.232 165 T CA -0.672 61.522 62.100 0.156 0.000 1.009 165 T CB 2.140 71.021 68.868 0.022 0.000 1.254 165 T HN 0.650 nan 8.240 nan 0.000 0.504 166 D N 0.583 120.762 120.400 -0.367 0.000 2.772 166 D HA 0.107 4.744 4.640 -0.004 0.000 0.272 166 D C 1.246 177.389 176.300 -0.262 0.000 1.314 166 D CA -0.440 53.236 54.000 -0.539 0.000 0.835 166 D CB 0.428 40.590 40.800 -1.063 0.000 1.080 166 D HN 0.491 nan 8.370 nan 0.000 0.482 167 Q N 1.441 121.152 119.800 -0.148 0.000 2.045 167 Q HA -0.246 4.091 4.340 -0.004 0.000 0.206 167 Q C 1.882 177.831 176.000 -0.086 0.000 0.991 167 Q CA 1.380 57.127 55.803 -0.093 0.000 0.851 167 Q CB -0.065 28.637 28.738 -0.060 0.000 0.911 167 Q HN 0.446 nan 8.270 nan 0.000 0.418 168 R N -0.683 119.768 120.500 -0.081 0.000 2.070 168 R HA -0.055 4.282 4.340 -0.004 0.000 0.232 168 R C 0.120 176.378 176.300 -0.070 0.000 1.138 168 R CA 1.608 57.671 56.100 -0.062 0.000 0.936 168 R CB 0.035 30.306 30.300 -0.048 0.000 0.839 168 R HN 0.160 nan 8.270 nan 0.000 0.429 169 T N 0.618 115.116 114.554 -0.093 0.000 2.841 169 T HA 0.129 4.477 4.350 -0.004 0.000 0.285 169 T C -1.229 173.388 174.700 -0.139 0.000 0.991 169 T CA -0.627 61.419 62.100 -0.089 0.000 0.966 169 T CB 2.053 70.884 68.868 -0.062 0.000 0.962 169 T HN 0.184 nan 8.240 nan 0.000 0.438 170 E N 2.843 122.972 120.200 -0.119 0.000 2.502 170 E HA -0.044 4.304 4.350 -0.004 0.000 0.261 170 E C 0.283 176.792 176.600 -0.152 0.000 0.974 170 E CA 0.202 56.516 56.400 -0.143 0.000 0.936 170 E CB 0.184 29.833 29.700 -0.086 0.000 0.926 170 E HN 0.634 nan 8.360 nan 0.000 0.459 171 N N 1.272 119.836 118.700 -0.227 0.000 2.936 171 N HA -0.177 4.561 4.740 -0.004 0.000 0.236 171 N C -1.138 174.333 175.510 -0.065 0.000 0.930 171 N CA 0.972 53.952 53.050 -0.118 0.000 0.966 171 N CB -1.075 37.394 38.487 -0.030 0.000 1.090 171 N HN 0.200 nan 8.380 nan 0.000 0.592 172 V N 2.002 121.795 119.914 -0.202 0.000 2.334 172 V HA 0.425 4.542 4.120 -0.004 0.000 0.281 172 V C -0.075 175.928 176.094 -0.151 0.000 1.016 172 V CA -0.495 61.781 62.300 -0.039 0.000 0.832 172 V CB 0.441 32.247 31.823 -0.028 0.000 0.999 172 V HN 0.024 nan 8.190 nan 0.000 0.439 173 F N 3.268 123.308 119.950 0.151 0.000 2.410 173 F HA 0.531 5.055 4.527 -0.004 0.000 0.349 173 F C 0.805 176.676 175.800 0.119 0.000 1.117 173 F CA -0.436 57.663 58.000 0.164 0.000 1.104 173 F CB 1.087 40.265 39.000 0.296 0.000 1.122 173 F HN 0.459 nan 8.300 nan 0.000 0.483 174 E N 1.339 121.651 120.200 0.188 0.000 2.244 174 E HA 0.313 4.661 4.350 -0.004 0.000 0.266 174 E C -1.094 175.569 176.600 0.105 0.000 0.914 174 E CA -1.176 55.298 56.400 0.123 0.000 0.794 174 E CB 1.590 31.323 29.700 0.055 0.000 1.210 174 E HN 0.550 nan 8.360 nan 0.000 0.414 175 D N 0.583 121.028 120.400 0.074 0.000 2.414 175 D HA -0.004 4.634 4.640 -0.004 0.000 0.259 175 D C 1.008 177.317 176.300 0.015 0.000 1.269 175 D CA -0.404 53.619 54.000 0.038 0.000 1.028 175 D CB 0.574 41.392 40.800 0.030 0.000 1.093 175 D HN 0.343 nan 8.370 nan 0.000 0.545 176 L N -0.954 120.263 121.223 -0.010 0.000 2.549 176 L HA -0.047 4.291 4.340 -0.004 0.000 0.229 176 L C 1.872 178.734 176.870 -0.013 0.000 1.158 176 L CA 1.306 56.133 54.840 -0.021 0.000 0.842 176 L CB -0.969 41.065 42.059 -0.041 0.000 0.952 176 L HN 0.641 nan 8.230 nan 0.000 0.452 177 T N -4.530 110.023 114.554 -0.003 0.000 3.086 177 T HA 0.287 4.635 4.350 -0.004 0.000 0.250 177 T C 1.399 176.102 174.700 0.006 0.000 1.074 177 T CA 0.456 62.556 62.100 0.000 0.000 0.988 177 T CB 0.755 69.625 68.868 0.004 0.000 0.988 177 T HN 0.418 nan 8.240 nan 0.000 0.530 178 G N 1.233 110.039 108.800 0.010 0.000 2.176 178 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.232 178 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.232 178 G C -0.223 174.691 174.900 0.023 0.000 0.986 178 G CA -0.329 44.778 45.100 0.012 0.000 0.643 178 G HN 0.641 nan 8.290 nan 0.000 0.522 179 N N 0.283 119.002 118.700 0.033 0.000 2.438 179 N HA 0.429 5.167 4.740 -0.004 0.000 0.282 179 N C 0.345 175.896 175.510 0.067 0.000 1.037 179 N CA -0.725 52.352 53.050 0.044 0.000 0.942 179 N CB 0.905 39.417 38.487 0.042 0.000 1.136 179 N HN 0.316 nan 8.380 nan 0.000 0.481 180 R N 1.991 122.536 120.500 0.074 0.000 2.570 180 R HA 0.040 4.377 4.340 -0.004 0.000 0.277 180 R C 0.039 176.413 176.300 0.124 0.000 1.039 180 R CA -0.476 55.690 56.100 0.108 0.000 1.065 180 R CB 0.352 30.712 30.300 0.100 0.000 0.964 180 R HN 0.385 nan 8.270 nan 0.000 0.428 181 V N 3.197 123.212 119.914 0.168 0.000 2.811 181 V HA 0.182 4.300 4.120 -0.004 0.000 0.302 181 V C 0.956 177.137 176.094 0.145 0.000 1.063 181 V CA -0.410 61.990 62.300 0.165 0.000 1.088 181 V CB 1.437 33.386 31.823 0.210 0.000 0.982 181 V HN 0.830 nan 8.190 nan 0.000 0.485 182 R N 2.026 122.606 120.500 0.133 0.000 2.024 182 R HA 0.146 4.483 4.340 -0.004 0.000 0.216 182 R C 0.523 176.877 176.300 0.089 0.000 1.259 182 R CA 0.482 56.647 56.100 0.108 0.000 1.001 182 R CB -0.539 29.826 30.300 0.108 0.000 0.881 182 R HN 0.824 nan 8.270 nan 0.000 0.459 183 Y N 3.311 123.609 120.300 -0.004 0.000 2.610 183 Y HA 0.028 4.576 4.550 -0.003 0.000 0.332 183 Y C -0.023 175.740 175.900 -0.229 0.000 1.201 183 Y CA 0.071 58.117 58.100 -0.091 0.000 1.465 183 Y CB 0.435 38.865 38.460 -0.049 0.000 1.283 183 Y HN 0.245 nan 8.280 nan 0.000 0.563 184 T N 2.398 116.131 114.554 -1.368 0.000 2.883 184 T HA 0.363 4.711 4.350 -0.004 0.000 0.301 184 T C -0.921 172.428 174.700 -2.252 0.000 1.158 184 T CA -1.110 59.828 62.100 -1.936 0.000 1.007 184 T CB 1.677 69.822 68.868 -1.204 0.000 1.186 184 T HN 0.577 nan 8.240 nan 0.000 0.499 185 N N 0.376 117.420 118.700 -2.760 0.000 2.646 185 N HA 0.259 4.997 4.740 -0.004 0.000 0.296 185 N C -1.448 173.388 175.510 -1.123 0.000 1.886 185 N CA -0.714 51.349 53.050 -1.645 0.000 0.855 185 N CB 0.166 37.809 38.487 -1.406 0.000 1.336 185 N HN 0.736 nan 8.380 nan 0.000 0.496 186 W N 0.926 121.836 121.300 -0.650 0.000 2.257 186 W HA 0.067 4.726 4.660 -0.003 0.000 0.337 186 W C 1.104 177.512 176.519 -0.185 0.000 1.321 186 W CA -0.553 56.616 57.345 -0.293 0.000 1.267 186 W CB 0.296 29.624 29.460 -0.220 0.000 1.187 186 W HN 0.271 nan 8.180 nan 0.000 0.565 187 N N 2.961 121.797 118.700 0.227 0.000 2.444 187 N HA 0.020 4.758 4.740 -0.004 0.000 0.271 187 N C 0.079 175.645 175.510 0.093 0.000 1.069 187 N CA 0.044 53.160 53.050 0.109 0.000 0.965 187 N CB 0.435 38.986 38.487 0.106 0.000 1.092 187 N HN 0.548 nan 8.380 nan 0.000 0.476 188 E N 1.599 121.825 120.200 0.043 0.000 2.297 188 E HA -0.235 4.112 4.350 -0.004 0.000 0.228 188 E C 0.403 176.996 176.600 -0.013 0.000 1.213 188 E CA 0.431 56.838 56.400 0.011 0.000 0.712 188 E CB -2.349 27.352 29.700 0.002 0.000 1.202 188 E HN 1.027 nan 8.360 nan 0.000 0.376 189 G N 0.234 109.039 108.800 0.010 0.000 2.888 189 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.441 189 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.441 189 G C -0.306 174.443 174.900 -0.252 0.000 1.461 189 G CA 0.015 45.088 45.100 -0.045 0.000 0.897 189 G HN 0.507 nan 8.290 nan 0.000 0.547 190 E N 1.185 121.151 120.200 -0.390 0.000 2.502 190 E HA 0.183 4.530 4.350 -0.004 0.000 0.261 190 E C -1.798 174.410 176.600 -0.653 0.000 0.974 190 E CA -0.511 55.384 56.400 -0.842 0.000 0.936 190 E CB 0.200 29.667 29.700 -0.388 0.000 0.926 190 E HN 0.317 nan 8.360 nan 0.000 0.459 191 P HA -0.032 nan 4.420 nan 0.000 0.268 191 P C -0.410 176.772 177.300 -0.197 0.000 1.208 191 P CA 0.254 63.103 63.100 -0.419 0.000 0.777 191 P CB 0.421 31.907 31.700 -0.356 0.000 0.875 192 N N 2.038 120.670 118.700 -0.114 0.000 2.716 192 N HA 0.121 4.859 4.740 -0.004 0.000 0.245 192 N C -1.113 174.372 175.510 -0.042 0.000 1.495 192 N CA -0.285 52.723 53.050 -0.070 0.000 0.759 192 N CB -0.307 38.137 38.487 -0.072 0.000 1.261 192 N HN 0.210 nan 8.380 nan 0.000 0.515 193 N N -0.112 118.572 118.700 -0.028 0.000 2.463 193 N HA 0.345 5.082 4.740 -0.004 0.000 0.270 193 N C -0.966 174.532 175.510 -0.019 0.000 1.205 193 N CA -0.188 52.853 53.050 -0.015 0.000 0.974 193 N CB 2.271 40.759 38.487 0.001 0.000 1.197 193 N HN 0.148 nan 8.380 nan 0.000 0.504 194 V N -0.550 119.356 119.914 -0.013 0.000 2.760 194 V HA 0.526 4.643 4.120 -0.004 0.000 0.309 194 V C 0.628 176.716 176.094 -0.010 0.000 1.077 194 V CA 0.034 62.325 62.300 -0.014 0.000 0.910 194 V CB 1.134 32.950 31.823 -0.013 0.000 1.008 194 V HN 0.908 nan 8.190 nan 0.000 0.424 195 G N 4.666 113.459 108.800 -0.012 0.000 2.321 195 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.287 195 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.287 195 G C 0.312 175.209 174.900 -0.005 0.000 1.018 195 G CA 0.892 45.987 45.100 -0.009 0.000 0.855 195 G HN 1.873 nan 8.290 nan 0.000 0.507 196 S N -1.029 114.667 115.700 -0.007 0.000 2.672 196 S HA 0.824 5.292 4.470 -0.004 0.000 0.276 196 S C 1.044 175.644 174.600 -0.000 0.000 1.207 196 S CA 0.068 58.269 58.200 0.002 0.000 1.002 196 S CB 2.100 65.303 63.200 0.006 0.000 0.998 196 S HN 1.400 nan 8.310 nan 0.000 0.542 197 G N -0.025 108.782 108.800 0.012 0.000 2.508 197 G HA2 0.382 4.340 3.960 -0.004 0.000 0.278 197 G HA3 0.382 4.340 3.960 -0.004 0.000 0.278 197 G C -0.721 174.183 174.900 0.007 0.000 1.389 197 G CA -0.955 44.151 45.100 0.011 0.000 1.050 197 G HN 0.835 nan 8.290 nan 0.000 0.522 198 E N 0.851 121.054 120.200 0.006 0.000 2.366 198 E HA 0.051 4.399 4.350 -0.004 0.000 0.266 198 E C -0.376 176.246 176.600 0.036 0.000 1.015 198 E CA 0.130 56.527 56.400 -0.005 0.000 0.906 198 E CB 0.438 30.131 29.700 -0.011 0.000 0.979 198 E HN 0.261 nan 8.360 nan 0.000 0.443 199 N N 2.510 121.231 118.700 0.035 0.000 2.430 199 N HA 0.258 4.995 4.740 -0.004 0.000 0.292 199 N C -0.827 174.837 175.510 0.256 0.000 1.051 199 N CA -0.347 52.792 53.050 0.149 0.000 0.917 199 N CB 1.435 40.029 38.487 0.179 0.000 1.164 199 N HN 0.344 nan 8.380 nan 0.000 0.484 200 c N 0.630 119.411 118.600 0.303 0.000 2.710 200 c HA 0.669 5.237 4.570 -0.004 0.000 0.367 200 c C -0.024 174.254 174.090 0.313 0.000 1.315 200 c CA -0.472 56.042 56.329 0.308 0.000 1.764 200 c CB 2.017 44.677 42.510 0.251 0.000 2.182 200 c HN 0.395 nan 8.230 nan 0.000 0.491 201 V N 1.771 121.798 119.914 0.188 0.000 2.588 201 V HA 0.654 4.772 4.120 -0.004 0.000 0.304 201 V C -0.416 175.598 176.094 -0.133 0.000 1.042 201 V CA -0.354 61.938 62.300 -0.014 0.000 0.877 201 V CB 1.554 33.218 31.823 -0.266 0.000 0.996 201 V HN 0.774 nan 8.190 nan 0.000 0.425 202 V N 2.871 122.623 119.914 -0.269 0.000 2.715 202 V HA 0.766 4.883 4.120 -0.004 0.000 0.310 202 V C -0.735 175.158 176.094 -0.334 0.000 1.054 202 V CA -1.057 60.987 62.300 -0.426 0.000 0.928 202 V CB 1.890 33.219 31.823 -0.824 0.000 1.007 202 V HN 0.689 nan 8.190 nan 0.000 0.437 203 L N 4.350 125.391 121.223 -0.302 0.000 2.260 203 L HA 0.566 4.904 4.340 -0.004 0.000 0.289 203 L C -0.237 176.570 176.870 -0.106 0.000 1.057 203 L CA 0.099 54.837 54.840 -0.170 0.000 0.811 203 L CB 0.367 42.324 42.059 -0.170 0.000 1.184 203 L HN 0.733 nan 8.230 nan 0.000 0.429 204 L N 3.239 124.441 121.223 -0.036 0.000 2.468 204 L HA 0.313 4.651 4.340 -0.004 0.000 0.254 204 L C 1.704 178.570 176.870 -0.007 0.000 1.171 204 L CA -0.049 54.775 54.840 -0.027 0.000 0.809 204 L CB 0.665 42.724 42.059 -0.000 0.000 1.155 204 L HN 0.779 nan 8.230 nan 0.000 0.473 205 T N -2.645 111.908 114.554 -0.003 0.000 2.929 205 T HA -0.143 4.205 4.350 -0.004 0.000 0.271 205 T C 1.100 175.805 174.700 0.009 0.000 1.085 205 T CA 1.294 63.396 62.100 0.003 0.000 1.125 205 T CB -0.622 68.251 68.868 0.007 0.000 0.874 205 T HN 0.741 nan 8.240 nan 0.000 0.494 206 N N 1.146 119.853 118.700 0.012 0.000 2.383 206 N HA 0.280 5.017 4.740 -0.004 0.000 0.192 206 N C 1.506 177.027 175.510 0.019 0.000 1.141 206 N CA 0.438 53.496 53.050 0.014 0.000 0.851 206 N CB -0.443 38.051 38.487 0.012 0.000 0.976 206 N HN 0.572 nan 8.380 nan 0.000 0.465 207 G N -0.723 108.095 108.800 0.030 0.000 2.205 207 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.261 207 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.261 207 G C 0.048 175.001 174.900 0.089 0.000 0.980 207 G CA 0.415 45.546 45.100 0.052 0.000 0.632 207 G HN 0.373 nan 8.290 nan 0.000 0.533 208 K N -0.600 119.841 120.400 0.068 0.000 2.098 208 K HA 0.495 4.813 4.320 -0.004 0.000 0.244 208 K C -0.062 176.682 176.600 0.241 0.000 1.014 208 K CA -0.525 55.799 56.287 0.062 0.000 0.917 208 K CB 0.551 33.066 32.500 0.025 0.000 1.072 208 K HN 0.175 nan 8.250 nan 0.000 0.477 209 W N 0.598 121.824 121.300 -0.123 0.000 2.512 209 W HA 0.347 5.004 4.660 -0.004 0.000 0.335 209 W C 0.356 176.909 176.519 0.056 0.000 1.088 209 W CA -0.747 56.515 57.345 -0.137 0.000 1.236 209 W CB 0.160 29.366 29.460 -0.425 0.000 1.307 209 W HN 0.515 nan 8.180 nan 0.000 0.567 210 N N 1.601 120.450 118.700 0.248 0.000 2.242 210 N HA 0.218 4.956 4.740 -0.004 0.000 0.292 210 N C -1.398 174.203 175.510 0.152 0.000 1.125 210 N CA -0.521 52.643 53.050 0.189 0.000 0.783 210 N CB 1.664 40.184 38.487 0.054 0.000 1.558 210 N HN 0.398 nan 8.380 nan 0.000 0.472 211 D N 0.977 121.463 120.400 0.144 0.000 2.210 211 D HA 0.468 5.106 4.640 -0.004 0.000 0.249 211 D C -0.174 176.188 176.300 0.104 0.000 1.062 211 D CA -0.475 53.615 54.000 0.149 0.000 0.891 211 D CB 1.639 42.533 40.800 0.157 0.000 1.186 211 D HN 0.316 nan 8.370 nan 0.000 0.432 212 V N -2.895 117.101 119.914 0.137 0.000 3.188 212 V HA 0.544 4.662 4.120 -0.004 0.000 0.305 212 V C -3.161 173.068 176.094 0.225 0.000 1.232 212 V CA -2.460 59.929 62.300 0.150 0.000 1.043 212 V CB 1.596 33.474 31.823 0.092 0.000 1.068 212 V HN 0.309 nan 8.190 nan 0.000 0.439 213 P HA 0.259 nan 4.420 nan 0.000 0.267 213 P C 0.657 178.126 177.300 0.282 0.000 1.205 213 P CA 0.058 63.279 63.100 0.202 0.000 0.765 213 P CB 0.610 32.405 31.700 0.159 0.000 0.828 214 c N 1.527 120.248 118.600 0.202 0.000 2.422 214 c HA -0.106 4.462 4.570 -0.004 0.000 0.286 214 c C 2.392 176.580 174.090 0.164 0.000 1.412 214 c CA 1.701 58.121 56.329 0.152 0.000 1.786 214 c CB -1.743 40.777 42.510 0.017 0.000 1.835 214 c HN 0.644 nan 8.230 nan 0.000 0.533 215 S N -0.485 115.311 115.700 0.160 0.000 2.496 215 S HA -0.001 4.467 4.470 -0.004 0.000 0.224 215 S C 0.195 174.894 174.600 0.164 0.000 0.996 215 S CA 0.405 58.681 58.200 0.126 0.000 0.927 215 S CB -0.203 63.044 63.200 0.078 0.000 0.774 215 S HN 0.547 nan 8.310 nan 0.000 0.524 216 D N 2.128 122.676 120.400 0.246 0.000 2.377 216 D HA 0.415 5.053 4.640 -0.004 0.000 0.245 216 D C -0.447 175.965 176.300 0.187 0.000 1.196 216 D CA 0.192 54.290 54.000 0.163 0.000 0.962 216 D CB 1.199 42.105 40.800 0.177 0.000 1.127 216 D HN 0.155 nan 8.370 nan 0.000 0.471 217 S N 0.115 115.717 115.700 -0.163 0.000 2.449 217 S HA 0.622 5.090 4.470 -0.004 0.000 0.310 217 S C -0.709 173.498 174.600 -0.656 0.000 1.096 217 S CA -0.566 57.534 58.200 -0.167 0.000 1.095 217 S CB 0.509 63.640 63.200 -0.116 0.000 1.007 217 S HN 0.239 nan 8.310 nan 0.000 0.474 218 F N 0.538 120.395 119.950 -0.156 0.000 2.692 218 F HA 0.506 5.030 4.527 -0.004 0.000 0.320 218 F C -0.034 175.701 175.800 -0.108 0.000 1.123 218 F CA -1.202 56.630 58.000 -0.281 0.000 0.961 218 F CB 0.797 39.386 39.000 -0.684 0.000 1.383 218 F HN 0.278 nan 8.300 nan 0.000 0.483 219 L N 1.430 122.723 121.223 0.117 0.000 2.479 219 L HA 0.383 4.720 4.340 -0.004 0.000 0.270 219 L C -0.565 176.387 176.870 0.137 0.000 1.236 219 L CA -0.375 54.523 54.840 0.097 0.000 0.823 219 L CB 0.373 42.468 42.059 0.061 0.000 1.098 219 L HN 0.238 nan 8.230 nan 0.000 0.500 220 V N 1.560 121.551 119.914 0.127 0.000 2.680 220 V HA 0.455 4.573 4.120 -0.004 0.000 0.309 220 V C -0.328 175.811 176.094 0.075 0.000 1.052 220 V CA -0.647 61.734 62.300 0.135 0.000 0.908 220 V CB 2.228 34.131 31.823 0.133 0.000 1.001 220 V HN 0.377 nan 8.190 nan 0.000 0.431 221 V N 2.727 122.665 119.914 0.040 0.000 2.444 221 V HA 0.415 4.533 4.120 -0.004 0.000 0.294 221 V C -0.276 175.809 176.094 -0.015 0.000 1.022 221 V CA -0.404 61.908 62.300 0.019 0.000 0.850 221 V CB 1.693 33.492 31.823 -0.040 0.000 0.992 221 V HN 1.028 nan 8.190 nan 0.000 0.426 222 c N 4.285 122.871 118.600 -0.025 0.000 2.365 222 c HA 0.707 5.274 4.570 -0.004 0.000 0.349 222 c C 0.235 174.126 174.090 -0.332 0.000 1.191 222 c CA -0.743 55.441 56.329 -0.241 0.000 2.114 222 c CB 0.836 43.138 42.510 -0.346 0.000 2.367 222 c HN 0.996 nan 8.230 nan 0.000 0.530 223 E N 1.036 120.920 120.200 -0.526 0.000 2.212 223 E HA 0.762 5.110 4.350 -0.004 0.000 0.268 223 E C -1.680 174.355 176.600 -0.941 0.000 0.902 223 E CA -0.376 55.758 56.400 -0.443 0.000 0.779 223 E CB 1.270 30.968 29.700 -0.002 0.000 1.172 223 E HN 0.481 nan 8.360 nan 0.000 0.409 224 F N 0.563 120.165 119.950 -0.580 0.000 2.593 224 F HA 0.433 4.958 4.527 -0.003 0.000 0.320 224 F C 0.235 175.776 175.800 -0.432 0.000 1.060 224 F CA -1.049 56.582 58.000 -0.615 0.000 0.940 224 F CB 2.710 41.063 39.000 -1.079 0.000 1.268 224 F HN 0.452 nan 8.300 nan 0.000 0.475 225 S N 0.344 116.079 115.700 0.059 0.000 2.665 225 S HA 0.253 4.721 4.470 -0.004 0.000 0.235 225 S C -1.043 173.667 174.600 0.184 0.000 1.084 225 S CA -0.653 57.616 58.200 0.116 0.000 1.151 225 S CB -0.327 62.899 63.200 0.042 0.000 1.151 225 S HN 0.521 nan 8.310 nan 0.000 0.461 226 D N 0.000 120.600 120.400 0.333 0.000 6.856 226 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 226 D CA 0.000 54.134 54.000 0.223 0.000 0.868 226 D CB 0.000 40.941 40.800 0.235 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683