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 1kzd_1_1 DATA FIRST_RESID 110 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTENVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF S 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.010 176.600 -0.984 0.000 0.988 110 K CA 0.000 55.879 56.287 -0.681 0.000 0.838 110 K CB 0.000 32.202 32.500 -0.496 0.000 1.064 111 Y N 3.015 123.054 120.300 -0.436 0.000 2.393 111 Y HA 0.563 5.112 4.550 -0.000 0.000 0.341 111 Y C -0.483 175.187 175.900 -0.384 0.000 0.988 111 Y CA -0.856 57.047 58.100 -0.328 0.000 1.078 111 Y CB 1.162 39.588 38.460 -0.056 0.000 1.203 111 Y HN 0.249 nan 8.280 nan 0.000 0.453 112 F N 3.048 123.151 119.950 0.255 0.000 2.458 112 F HA 0.693 5.218 4.527 -0.003 0.000 0.336 112 F C -0.498 175.423 175.800 0.202 0.000 1.114 112 F CA -1.033 57.078 58.000 0.186 0.000 0.987 112 F CB 1.510 40.563 39.000 0.088 0.000 1.130 112 F HN 0.282 nan 8.300 nan 0.000 0.458 113 M N 2.068 121.909 119.600 0.402 0.000 2.393 113 M HA 0.427 4.905 4.480 -0.002 0.000 0.299 113 M C -0.312 176.124 176.300 0.227 0.000 1.103 113 M CA -0.403 55.070 55.300 0.289 0.000 0.910 113 M CB 2.383 35.166 32.600 0.305 0.000 1.659 113 M HN 0.445 nan 8.290 nan 0.000 0.445 114 S N 0.870 116.665 115.700 0.159 0.000 2.549 114 S HA 0.813 5.281 4.470 -0.002 0.000 0.297 114 S C -0.105 174.558 174.600 0.106 0.000 1.115 114 S CA -0.654 57.618 58.200 0.120 0.000 1.059 114 S CB 0.804 64.057 63.200 0.088 0.000 1.046 114 S HN 0.796 nan 8.310 nan 0.000 0.506 115 S N 2.354 118.114 115.700 0.100 0.000 2.624 115 S HA 0.325 4.793 4.470 -0.002 0.000 0.263 115 S C 1.273 175.915 174.600 0.069 0.000 1.287 115 S CA -0.114 58.139 58.200 0.088 0.000 0.990 115 S CB 0.855 64.112 63.200 0.095 0.000 0.950 115 S HN 1.205 nan 8.310 nan 0.000 0.561 116 V N -2.053 117.895 119.914 0.057 0.000 3.263 116 V HA 0.376 4.495 4.120 -0.002 0.000 0.248 116 V C 0.763 176.880 176.094 0.039 0.000 1.145 116 V CA -0.113 62.213 62.300 0.044 0.000 1.107 116 V CB -0.904 30.941 31.823 0.035 0.000 0.797 116 V HN 0.710 nan 8.190 nan 0.000 0.467 117 R N 0.525 121.051 120.500 0.044 0.000 2.674 117 R HA 0.684 5.022 4.340 -0.002 0.000 0.266 117 R C -0.537 175.793 176.300 0.050 0.000 1.016 117 R CA -0.819 55.304 56.100 0.038 0.000 1.062 117 R CB 1.368 31.689 30.300 0.035 0.000 1.142 117 R HN 0.288 nan 8.270 nan 0.000 0.517 118 R N 1.398 121.918 120.500 0.034 0.000 2.536 118 R HA 0.540 4.879 4.340 -0.002 0.000 0.279 118 R C -0.107 176.230 176.300 0.061 0.000 1.001 118 R CA -0.434 55.689 56.100 0.039 0.000 1.027 118 R CB 1.427 31.707 30.300 -0.032 0.000 1.096 118 R HN 0.609 nan 8.270 nan 0.000 0.502 119 M N -0.668 119.008 119.600 0.128 0.000 2.732 119 M HA 0.503 4.981 4.480 -0.002 0.000 0.272 119 M C -3.045 173.436 176.300 0.300 0.000 1.203 119 M CA -2.382 53.008 55.300 0.150 0.000 0.841 119 M CB 2.275 34.949 32.600 0.124 0.000 1.685 119 M HN 0.189 nan 8.290 nan 0.000 0.492 120 P HA 0.198 nan 4.420 nan 0.000 0.275 120 P C 0.544 177.890 177.300 0.075 0.000 1.266 120 P CA -0.565 62.702 63.100 0.277 0.000 0.793 120 P CB 0.579 32.356 31.700 0.128 0.000 1.074 121 L N 1.370 122.417 121.223 -0.294 0.000 2.046 121 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 121 L C 1.688 178.407 176.870 -0.251 0.000 1.077 121 L CA 2.043 56.512 54.840 -0.619 0.000 0.747 121 L CB -1.191 40.432 42.059 -0.726 0.000 0.896 121 L HN 0.313 nan 8.230 nan 0.000 0.432 122 N N -0.937 117.684 118.700 -0.132 0.000 2.104 122 N HA -0.266 4.473 4.740 -0.002 0.000 0.190 122 N C 1.940 177.425 175.510 -0.042 0.000 1.024 122 N CA 1.291 54.298 53.050 -0.073 0.000 0.853 122 N CB -0.166 38.298 38.487 -0.038 0.000 1.008 122 N HN 0.281 nan 8.380 nan 0.000 0.424 123 R N 0.961 121.452 120.500 -0.015 0.000 2.090 123 R HA 0.032 4.370 4.340 -0.002 0.000 0.228 123 R C 2.132 178.443 176.300 0.018 0.000 1.110 123 R CA 1.089 57.197 56.100 0.013 0.000 0.973 123 R CB -0.126 30.197 30.300 0.039 0.000 0.869 123 R HN 0.148 nan 8.270 nan 0.000 0.440 124 A N 1.119 123.943 122.820 0.008 0.000 1.877 124 A HA -0.177 4.141 4.320 -0.002 0.000 0.216 124 A C 1.904 179.479 177.584 -0.014 0.000 1.186 124 A CA 1.653 53.704 52.037 0.023 0.000 0.620 124 A CB -0.382 18.626 19.000 0.013 0.000 0.822 124 A HN 0.333 nan 8.150 nan 0.000 0.443 125 K N -0.329 120.035 120.400 -0.060 0.000 2.057 125 K HA -0.087 4.231 4.320 -0.002 0.000 0.207 125 K C 2.296 178.883 176.600 -0.022 0.000 1.049 125 K CA 1.150 57.404 56.287 -0.055 0.000 0.931 125 K CB -0.345 32.111 32.500 -0.073 0.000 0.714 125 K HN 0.448 nan 8.250 nan 0.000 0.440 126 A N 1.498 124.312 122.820 -0.010 0.000 1.933 126 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 126 A C 2.102 179.702 177.584 0.027 0.000 1.175 126 A CA 1.135 53.177 52.037 0.007 0.000 0.628 126 A CB -0.472 18.533 19.000 0.009 0.000 0.814 126 A HN 0.241 nan 8.150 nan 0.000 0.444 127 L N -0.036 121.209 121.223 0.036 0.000 1.994 127 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 127 L C 2.466 179.388 176.870 0.087 0.000 1.071 127 L CA 2.415 57.293 54.840 0.063 0.000 0.745 127 L CB -1.055 41.047 42.059 0.072 0.000 0.892 127 L HN 0.456 nan 8.230 nan 0.000 0.431 128 c N -0.877 117.758 118.600 0.059 0.000 2.429 128 c HA -0.101 4.467 4.570 -0.002 0.000 0.277 128 c C 2.883 177.007 174.090 0.056 0.000 1.262 128 c CA 1.097 57.449 56.329 0.038 0.000 1.733 128 c CB -1.299 41.158 42.510 -0.088 0.000 2.010 128 c HN 0.643 nan 8.230 nan 0.000 0.483 129 S N 0.440 116.158 115.700 0.029 0.000 2.399 129 S HA -0.170 4.298 4.470 -0.002 0.000 0.231 129 S C 1.821 176.462 174.600 0.068 0.000 1.022 129 S CA 1.470 59.691 58.200 0.036 0.000 0.983 129 S CB -0.357 62.850 63.200 0.012 0.000 0.803 129 S HN 0.678 nan 8.310 nan 0.000 0.480 130 E N 1.561 121.806 120.200 0.074 0.000 2.118 130 E HA -0.052 4.296 4.350 -0.002 0.000 0.195 130 E C 1.128 177.783 176.600 0.091 0.000 0.992 130 E CA 1.056 57.498 56.400 0.070 0.000 0.804 130 E CB -0.200 29.536 29.700 0.061 0.000 0.741 130 E HN 0.460 nan 8.360 nan 0.000 0.458 131 L N 0.401 121.720 121.223 0.160 0.000 2.791 131 L HA 0.218 4.557 4.340 -0.002 0.000 0.239 131 L C -0.049 176.987 176.870 0.277 0.000 1.203 131 L CA 0.056 55.003 54.840 0.177 0.000 1.002 131 L CB -0.193 41.961 42.059 0.158 0.000 1.295 131 L HN 0.118 nan 8.230 nan 0.000 0.504 132 Q N -0.466 119.456 119.800 0.204 0.000 2.487 132 Q HA -0.174 4.164 4.340 -0.002 0.000 0.279 132 Q C 0.451 176.578 176.000 0.212 0.000 1.228 132 Q CA 0.521 56.425 55.803 0.168 0.000 0.873 132 Q CB -1.811 27.002 28.738 0.125 0.000 1.260 132 Q HN 0.661 nan 8.270 nan 0.000 0.471 133 G N -0.939 107.948 108.800 0.145 0.000 3.175 133 G HA2 0.780 4.739 3.960 -0.002 0.000 0.255 133 G HA3 0.780 4.739 3.960 -0.002 0.000 0.255 133 G C -0.913 173.845 174.900 -0.237 0.000 1.352 133 G CA 0.335 45.285 45.100 -0.250 0.000 1.037 133 G HN 0.043 nan 8.290 nan 0.000 0.556 134 T N -1.898 112.455 114.554 -0.336 0.000 2.841 134 T HA 0.472 4.820 4.350 -0.002 0.000 0.296 134 T C -0.715 173.874 174.700 -0.186 0.000 1.166 134 T CA -0.367 61.623 62.100 -0.184 0.000 1.007 134 T CB 1.464 70.265 68.868 -0.112 0.000 1.253 134 T HN 0.496 nan 8.240 nan 0.000 0.511 135 V N 2.843 122.690 119.914 -0.110 0.000 2.585 135 V HA 0.454 4.572 4.120 -0.002 0.000 0.296 135 V C 1.217 177.275 176.094 -0.060 0.000 1.035 135 V CA -0.204 62.050 62.300 -0.077 0.000 1.084 135 V CB 0.387 32.168 31.823 -0.070 0.000 0.953 135 V HN 1.090 nan 8.190 nan 0.000 0.483 136 A N 4.394 127.201 122.820 -0.021 0.000 2.546 136 A HA 0.387 4.705 4.320 -0.002 0.000 0.243 136 A C 0.575 178.126 177.584 -0.055 0.000 1.063 136 A CA 0.274 52.330 52.037 0.032 0.000 0.757 136 A CB -0.212 18.812 19.000 0.040 0.000 0.991 136 A HN 0.866 nan 8.150 nan 0.000 0.503 137 T N 6.044 120.595 114.554 -0.004 0.000 2.934 137 T HA 0.477 4.826 4.350 -0.002 0.000 0.328 137 T C -2.780 171.928 174.700 0.014 0.000 1.068 137 T CA -0.797 61.273 62.100 -0.049 0.000 1.018 137 T CB 1.295 70.154 68.868 -0.014 0.000 1.009 137 T HN 0.582 nan 8.240 nan 0.000 0.471 138 P HA 0.243 nan 4.420 nan 0.000 0.271 138 P C 0.253 177.641 177.300 0.146 0.000 1.220 138 P CA -0.482 62.651 63.100 0.055 0.000 0.768 138 P CB 1.126 32.899 31.700 0.122 0.000 0.848 139 R N 2.186 122.700 120.500 0.023 0.000 2.334 139 R HA 0.164 4.502 4.340 -0.002 0.000 0.212 139 R C 0.399 176.570 176.300 -0.216 0.000 0.897 139 R CA 0.202 56.313 56.100 0.017 0.000 1.056 139 R CB -0.493 29.820 30.300 0.021 0.000 1.046 139 R HN 0.679 nan 8.270 nan 0.000 0.513 140 N N -2.826 115.527 118.700 -0.579 0.000 3.116 140 N HA 0.232 4.971 4.740 -0.002 0.000 0.244 140 N C 0.101 174.973 175.510 -1.063 0.000 1.485 140 N CA -0.110 52.346 53.050 -0.989 0.000 0.884 140 N CB 0.202 38.453 38.487 -0.393 0.000 1.415 140 N HN -0.212 nan 8.380 nan 0.000 0.524 141 A N -0.347 122.009 122.820 -0.773 0.000 1.978 141 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 141 A C 1.500 178.981 177.584 -0.172 0.000 1.170 141 A CA 1.806 53.662 52.037 -0.302 0.000 0.636 141 A CB -0.917 18.028 19.000 -0.092 0.000 0.810 141 A HN 0.743 nan 8.150 nan 0.000 0.448 142 E N 0.248 120.349 120.200 -0.164 0.000 2.047 142 E HA -0.143 4.205 4.350 -0.002 0.000 0.191 142 E C 1.936 178.495 176.600 -0.069 0.000 0.987 142 E CA 1.572 57.922 56.400 -0.085 0.000 0.799 142 E CB -0.309 29.354 29.700 -0.062 0.000 0.752 142 E HN 0.759 nan 8.360 nan 0.000 0.449 143 E N 0.148 120.293 120.200 -0.091 0.000 2.150 143 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 143 E C 1.859 178.337 176.600 -0.202 0.000 0.985 143 E CA 0.853 57.210 56.400 -0.072 0.000 0.814 143 E CB -0.140 29.563 29.700 0.006 0.000 0.752 143 E HN 0.161 nan 8.360 nan 0.000 0.466 144 N N 0.870 119.492 118.700 -0.130 0.000 2.120 144 N HA -0.207 4.531 4.740 -0.002 0.000 0.188 144 N C 1.837 177.309 175.510 -0.064 0.000 1.024 144 N CA 1.227 54.260 53.050 -0.029 0.000 0.852 144 N CB 0.070 38.646 38.487 0.148 0.000 1.003 144 N HN -0.099 nan 8.380 nan 0.000 0.424 145 R N 0.556 121.023 120.500 -0.055 0.000 2.075 145 R HA 0.119 4.457 4.340 -0.002 0.000 0.232 145 R C 1.902 178.167 176.300 -0.058 0.000 1.126 145 R CA 1.659 57.736 56.100 -0.038 0.000 0.963 145 R CB -1.031 29.256 30.300 -0.022 0.000 0.858 145 R HN 0.274 nan 8.270 nan 0.000 0.435 146 A N 0.488 123.262 122.820 -0.075 0.000 1.908 146 A HA -0.109 4.209 4.320 -0.002 0.000 0.218 146 A C 2.323 179.818 177.584 -0.148 0.000 1.181 146 A CA 1.737 53.749 52.037 -0.041 0.000 0.627 146 A CB -0.617 18.433 19.000 0.082 0.000 0.818 146 A HN 0.382 nan 8.150 nan 0.000 0.445 147 I N -0.866 119.471 120.570 -0.388 0.000 2.252 147 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 147 I C 2.800 178.817 176.117 -0.166 0.000 1.102 147 I CA 1.669 62.719 61.300 -0.416 0.000 1.385 147 I CB -0.384 37.290 38.000 -0.542 0.000 1.064 147 I HN 0.512 nan 8.210 nan 0.000 0.414 148 Q N 1.324 121.055 119.800 -0.115 0.000 2.096 148 Q HA -0.248 4.090 4.340 -0.002 0.000 0.204 148 Q C 1.839 177.823 176.000 -0.026 0.000 0.982 148 Q CA 2.040 57.813 55.803 -0.051 0.000 0.850 148 Q CB -0.129 28.596 28.738 -0.022 0.000 0.901 148 Q HN 0.603 nan 8.270 nan 0.000 0.422 149 N N -0.469 118.220 118.700 -0.019 0.000 2.188 149 N HA -0.140 4.598 4.740 -0.002 0.000 0.184 149 N C 1.845 177.369 175.510 0.024 0.000 1.018 149 N CA 1.273 54.328 53.050 0.008 0.000 0.858 149 N CB 0.047 38.545 38.487 0.019 0.000 0.989 149 N HN 0.251 nan 8.380 nan 0.000 0.426 150 V N -1.420 118.512 119.914 0.030 0.000 2.871 150 V HA 0.238 4.357 4.120 -0.002 0.000 0.256 150 V C 0.865 176.985 176.094 0.044 0.000 1.082 150 V CA 0.315 62.650 62.300 0.059 0.000 1.105 150 V CB -0.682 31.207 31.823 0.110 0.000 0.713 150 V HN 0.103 nan 8.190 nan 0.000 0.473 151 A N 0.336 123.167 122.820 0.018 0.000 2.309 151 A HA 0.685 5.004 4.320 -0.002 0.000 0.290 151 A C 1.133 178.726 177.584 0.015 0.000 1.206 151 A CA 0.157 52.203 52.037 0.016 0.000 0.850 151 A CB 0.808 19.803 19.000 -0.009 0.000 1.118 151 A HN 0.604 nan 8.150 nan 0.000 0.523 152 K N 1.338 121.752 120.400 0.023 0.000 2.444 152 K HA 0.214 4.533 4.320 -0.002 0.000 0.193 152 K C 0.160 176.772 176.600 0.019 0.000 1.024 152 K CA 1.170 57.470 56.287 0.021 0.000 1.077 152 K CB -0.054 32.460 32.500 0.023 0.000 0.833 152 K HN 0.848 nan 8.250 nan 0.000 0.517 153 D N -2.054 118.358 120.400 0.020 0.000 2.692 153 D HA 0.266 4.905 4.640 -0.002 0.000 0.303 153 D C -1.106 175.206 176.300 0.021 0.000 1.278 153 D CA -0.450 53.565 54.000 0.024 0.000 0.852 153 D CB 1.826 42.645 40.800 0.031 0.000 1.375 153 D HN -0.104 nan 8.370 nan 0.000 0.453 154 V N 0.711 120.646 119.914 0.036 0.000 2.644 154 V HA 0.415 4.533 4.120 -0.002 0.000 0.305 154 V C 0.555 176.637 176.094 -0.021 0.000 1.053 154 V CA 0.612 62.913 62.300 0.002 0.000 1.186 154 V CB 0.087 31.949 31.823 0.065 0.000 0.895 154 V HN 0.609 nan 8.190 nan 0.000 0.490 155 A N 5.146 127.889 122.820 -0.129 0.000 2.498 155 A HA 0.791 5.109 4.320 -0.002 0.000 0.298 155 A C -0.800 176.665 177.584 -0.198 0.000 1.075 155 A CA -0.700 51.266 52.037 -0.118 0.000 0.714 155 A CB 0.977 19.960 19.000 -0.027 0.000 1.299 155 A HN 0.585 nan 8.150 nan 0.000 0.407 156 F N 0.817 120.707 119.950 -0.099 0.000 2.506 156 F HA 0.367 4.892 4.527 -0.003 0.000 0.351 156 F C 0.504 176.192 175.800 -0.186 0.000 1.136 156 F CA 0.469 58.378 58.000 -0.152 0.000 1.298 156 F CB 0.627 39.598 39.000 -0.048 0.000 1.145 156 F HN 0.340 nan 8.300 nan 0.000 0.593 157 L N 1.437 122.654 121.223 -0.009 0.000 2.322 157 L HA 0.483 4.822 4.340 -0.002 0.000 0.269 157 L C 0.733 177.525 176.870 -0.131 0.000 1.012 157 L CA -0.920 53.809 54.840 -0.185 0.000 0.815 157 L CB 1.637 43.408 42.059 -0.481 0.000 1.295 157 L HN 0.690 nan 8.230 nan 0.000 0.438 158 G N 2.484 111.204 108.800 -0.134 0.000 3.541 158 G HA2 0.470 4.429 3.960 -0.002 0.000 0.253 158 G HA3 0.470 4.429 3.960 -0.002 0.000 0.253 158 G C -0.242 174.609 174.900 -0.081 0.000 1.017 158 G CA 0.057 45.098 45.100 -0.097 0.000 1.832 158 G HN 0.314 nan 8.290 nan 0.000 0.649 159 I N 0.931 121.455 120.570 -0.077 0.000 2.569 159 I HA 0.511 4.680 4.170 -0.002 0.000 0.290 159 I C -0.198 175.996 176.117 0.128 0.000 1.088 159 I CA -0.718 60.590 61.300 0.014 0.000 1.047 159 I CB 2.793 40.748 38.000 -0.074 0.000 1.237 159 I HN 0.236 nan 8.210 nan 0.000 0.421 160 T N 0.190 114.844 114.554 0.166 0.000 2.843 160 T HA 0.406 4.754 4.350 -0.002 0.000 0.302 160 T C -1.083 173.583 174.700 -0.058 0.000 1.232 160 T CA -0.703 61.472 62.100 0.125 0.000 1.009 160 T CB 2.163 71.040 68.868 0.016 0.000 1.254 160 T HN 0.650 nan 8.240 nan 0.000 0.504 161 D N 0.351 120.584 120.400 -0.278 0.000 2.788 161 D HA 0.157 4.795 4.640 -0.002 0.000 0.289 161 D C 1.014 177.166 176.300 -0.246 0.000 1.340 161 D CA -0.363 53.333 54.000 -0.508 0.000 0.831 161 D CB 0.868 40.970 40.800 -1.164 0.000 1.103 161 D HN 0.456 nan 8.370 nan 0.000 0.476 162 Q N 1.172 120.893 119.800 -0.132 0.000 2.119 162 Q HA -0.017 4.322 4.340 -0.002 0.000 0.201 162 Q C 1.841 177.797 176.000 -0.074 0.000 0.972 162 Q CA 1.606 57.361 55.803 -0.080 0.000 0.847 162 Q CB 0.098 28.806 28.738 -0.050 0.000 0.903 162 Q HN 0.261 nan 8.270 nan 0.000 0.433 163 R N -1.003 119.452 120.500 -0.075 0.000 2.062 163 R HA 0.072 4.410 4.340 -0.002 0.000 0.229 163 R C 0.141 176.403 176.300 -0.064 0.000 1.128 163 R CA 1.463 57.529 56.100 -0.057 0.000 0.960 163 R CB 0.160 30.434 30.300 -0.045 0.000 0.855 163 R HN 0.073 nan 8.270 nan 0.000 0.432 164 T N 0.567 115.067 114.554 -0.090 0.000 2.881 164 T HA 0.124 4.472 4.350 -0.002 0.000 0.291 164 T C -1.146 173.470 174.700 -0.142 0.000 0.990 164 T CA -0.766 61.280 62.100 -0.089 0.000 0.976 164 T CB 2.284 71.114 68.868 -0.064 0.000 0.970 164 T HN -0.021 nan 8.240 nan 0.000 0.438 165 E N 2.908 123.037 120.200 -0.119 0.000 2.465 165 E HA 0.043 4.392 4.350 -0.002 0.000 0.260 165 E C 0.995 177.507 176.600 -0.148 0.000 0.980 165 E CA 0.756 57.070 56.400 -0.144 0.000 0.927 165 E CB -0.035 29.616 29.700 -0.082 0.000 0.934 165 E HN 0.743 nan 8.360 nan 0.000 0.459 166 N N 2.021 120.585 118.700 -0.227 0.000 2.909 166 N HA -0.185 4.554 4.740 -0.002 0.000 0.242 166 N C -1.169 174.308 175.510 -0.054 0.000 0.975 166 N CA 0.593 53.592 53.050 -0.084 0.000 0.921 166 N CB -0.466 38.030 38.487 0.015 0.000 1.112 166 N HN 0.223 nan 8.380 nan 0.000 0.581 167 V N 2.713 122.494 119.914 -0.221 0.000 2.275 167 V HA 0.389 4.508 4.120 -0.002 0.000 0.272 167 V C -0.256 175.732 176.094 -0.177 0.000 1.028 167 V CA -0.309 61.947 62.300 -0.074 0.000 0.810 167 V CB 0.143 31.934 31.823 -0.053 0.000 1.043 167 V HN 0.105 nan 8.190 nan 0.000 0.453 168 F N 4.088 124.123 119.950 0.143 0.000 2.420 168 F HA 0.518 5.044 4.527 -0.003 0.000 0.352 168 F C 0.852 176.727 175.800 0.125 0.000 1.108 168 F CA -0.351 57.752 58.000 0.172 0.000 1.162 168 F CB 0.935 40.126 39.000 0.319 0.000 1.118 168 F HN 0.575 nan 8.300 nan 0.000 0.510 169 E N 0.705 121.021 120.200 0.192 0.000 2.392 169 E HA 0.473 4.821 4.350 -0.002 0.000 0.269 169 E C -1.600 175.058 176.600 0.096 0.000 0.924 169 E CA -1.248 55.227 56.400 0.125 0.000 0.784 169 E CB 1.635 31.371 29.700 0.061 0.000 1.292 169 E HN 0.442 nan 8.360 nan 0.000 0.447 170 D N 0.436 120.875 120.400 0.065 0.000 2.433 170 D HA 0.039 4.677 4.640 -0.002 0.000 0.255 170 D C 1.095 177.400 176.300 0.009 0.000 1.226 170 D CA -0.588 53.430 54.000 0.030 0.000 1.015 170 D CB 0.521 41.334 40.800 0.023 0.000 1.091 170 D HN 0.507 nan 8.370 nan 0.000 0.527 171 L N -0.972 120.244 121.223 -0.012 0.000 2.549 171 L HA -0.040 4.298 4.340 -0.002 0.000 0.230 171 L C 1.669 178.530 176.870 -0.015 0.000 1.162 171 L CA 1.347 56.174 54.840 -0.023 0.000 0.834 171 L CB -1.002 41.033 42.059 -0.040 0.000 0.947 171 L HN 0.647 nan 8.230 nan 0.000 0.452 172 T N -4.565 109.985 114.554 -0.005 0.000 3.134 172 T HA 0.360 4.708 4.350 -0.002 0.000 0.260 172 T C 1.322 176.025 174.700 0.004 0.000 1.027 172 T CA 0.337 62.436 62.100 -0.002 0.000 0.913 172 T CB 0.834 69.701 68.868 -0.000 0.000 1.046 172 T HN 0.401 nan 8.240 nan 0.000 0.553 173 G N 1.843 110.648 108.800 0.007 0.000 2.176 173 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.253 173 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.253 173 G C -0.085 174.829 174.900 0.023 0.000 0.979 173 G CA -0.308 44.799 45.100 0.011 0.000 0.641 173 G HN 0.598 nan 8.290 nan 0.000 0.530 174 N N 0.861 119.579 118.700 0.030 0.000 2.411 174 N HA 0.262 5.000 4.740 -0.002 0.000 0.259 174 N C 0.586 176.133 175.510 0.063 0.000 1.103 174 N CA -0.320 52.755 53.050 0.041 0.000 0.954 174 N CB 1.027 39.538 38.487 0.039 0.000 1.085 174 N HN 0.503 nan 8.380 nan 0.000 0.485 175 R N 1.612 122.153 120.500 0.069 0.000 2.537 175 R HA 0.004 4.342 4.340 -0.002 0.000 0.281 175 R C 0.291 176.664 176.300 0.121 0.000 0.988 175 R CA -0.298 55.863 56.100 0.101 0.000 1.077 175 R CB 0.376 30.731 30.300 0.092 0.000 0.932 175 R HN 0.375 nan 8.270 nan 0.000 0.409 176 V N 2.848 122.863 119.914 0.168 0.000 2.775 176 V HA 0.241 4.360 4.120 -0.002 0.000 0.299 176 V C 0.782 176.973 176.094 0.162 0.000 1.062 176 V CA -0.187 62.219 62.300 0.177 0.000 1.063 176 V CB 1.602 33.563 31.823 0.230 0.000 0.994 176 V HN 0.914 nan 8.190 nan 0.000 0.483 177 R N 2.014 122.604 120.500 0.151 0.000 2.098 177 R HA 0.202 4.540 4.340 -0.002 0.000 0.203 177 R C 0.236 176.601 176.300 0.109 0.000 1.166 177 R CA 0.074 56.247 56.100 0.121 0.000 1.090 177 R CB -0.011 30.354 30.300 0.108 0.000 0.992 177 R HN 0.780 nan 8.270 nan 0.000 0.477 178 Y N 3.452 123.764 120.300 0.020 0.000 2.425 178 Y HA 0.082 4.631 4.550 -0.003 0.000 0.331 178 Y C -0.173 175.643 175.900 -0.140 0.000 1.157 178 Y CA 0.081 58.150 58.100 -0.052 0.000 1.372 178 Y CB 0.760 39.204 38.460 -0.027 0.000 1.253 178 Y HN 0.091 nan 8.280 nan 0.000 0.536 179 T N 2.132 115.973 114.554 -1.187 0.000 2.883 179 T HA 0.369 4.717 4.350 -0.002 0.000 0.296 179 T C -0.903 172.520 174.700 -2.128 0.000 1.117 179 T CA -1.091 59.982 62.100 -1.712 0.000 1.006 179 T CB 1.717 69.970 68.868 -1.025 0.000 1.191 179 T HN 0.604 nan 8.240 nan 0.000 0.508 180 N N -0.096 117.012 118.700 -2.653 0.000 2.622 180 N HA 0.232 4.971 4.740 -0.002 0.000 0.293 180 N C -1.568 173.213 175.510 -1.214 0.000 1.788 180 N CA -0.688 51.373 53.050 -1.649 0.000 0.860 180 N CB 0.138 37.815 38.487 -1.350 0.000 1.388 180 N HN 0.738 nan 8.380 nan 0.000 0.496 181 W N 1.349 122.205 121.300 -0.741 0.000 2.257 181 W HA 0.120 4.778 4.660 -0.002 0.000 0.337 181 W C 1.395 177.780 176.519 -0.222 0.000 1.321 181 W CA -0.280 56.859 57.345 -0.344 0.000 1.267 181 W CB 0.331 29.633 29.460 -0.263 0.000 1.187 181 W HN 0.186 nan 8.180 nan 0.000 0.565 182 N N 1.689 120.497 118.700 0.179 0.000 2.453 182 N HA 0.136 4.875 4.740 -0.002 0.000 0.253 182 N C 0.165 175.712 175.510 0.062 0.000 1.252 182 N CA -0.189 52.910 53.050 0.082 0.000 0.917 182 N CB 0.514 39.058 38.487 0.095 0.000 1.117 182 N HN 0.578 nan 8.380 nan 0.000 0.442 183 E N 0.923 121.135 120.200 0.021 0.000 2.480 183 E HA 0.213 4.561 4.350 -0.002 0.000 0.258 183 E C 1.117 177.716 176.600 -0.002 0.000 0.984 183 E CA 0.179 56.580 56.400 0.002 0.000 0.930 183 E CB -0.433 29.264 29.700 -0.005 0.000 0.936 183 E HN 0.865 nan 8.360 nan 0.000 0.466 184 G N 1.737 110.522 108.800 -0.025 0.000 2.176 184 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.232 184 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.232 184 G C 0.180 175.038 174.900 -0.071 0.000 0.986 184 G CA 0.286 45.362 45.100 -0.039 0.000 0.643 184 G HN 0.678 nan 8.290 nan 0.000 0.522 185 E N 0.812 120.961 120.200 -0.086 0.000 2.263 185 E HA 0.553 4.901 4.350 -0.002 0.000 0.264 185 E C -2.635 173.644 176.600 -0.534 0.000 0.923 185 E CA -1.877 54.407 56.400 -0.193 0.000 0.802 185 E CB 2.268 31.973 29.700 0.008 0.000 1.228 185 E HN 0.219 nan 8.360 nan 0.000 0.417 186 P HA 0.176 nan 4.420 nan 0.000 0.285 186 P C -0.122 176.984 177.300 -0.324 0.000 1.259 186 P CA -0.315 62.338 63.100 -0.744 0.000 0.794 186 P CB 0.731 31.718 31.700 -1.188 0.000 0.940 187 N N 1.409 120.016 118.700 -0.156 0.000 2.184 187 N HA -0.051 4.688 4.740 -0.002 0.000 0.206 187 N C 0.410 175.901 175.510 -0.033 0.000 1.151 187 N CA -0.367 52.633 53.050 -0.083 0.000 0.878 187 N CB -1.018 37.436 38.487 -0.054 0.000 1.014 187 N HN 0.275 nan 8.380 nan 0.000 0.512 188 N N 0.172 118.869 118.700 -0.005 0.000 2.707 188 N HA -0.186 4.552 4.740 -0.002 0.000 0.253 188 N C -0.402 175.119 175.510 0.019 0.000 0.998 188 N CA 0.753 53.818 53.050 0.024 0.000 0.751 188 N CB -1.320 37.176 38.487 0.014 0.000 0.920 188 N HN 0.379 nan 8.380 nan 0.000 0.539 189 V N -2.847 117.081 119.914 0.022 0.000 3.385 189 V HA 0.840 4.959 4.120 -0.002 0.000 0.301 189 V C 1.955 178.066 176.094 0.029 0.000 1.082 189 V CA -0.090 62.222 62.300 0.021 0.000 1.085 189 V CB 0.785 32.620 31.823 0.020 0.000 1.152 189 V HN 0.693 nan 8.190 nan 0.000 0.465 190 G N 1.777 110.591 108.800 0.023 0.000 2.556 190 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.283 190 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.283 190 G C 0.879 175.792 174.900 0.022 0.000 1.177 190 G CA 1.260 46.375 45.100 0.025 0.000 0.978 190 G HN 2.334 nan 8.290 nan 0.000 0.554 191 S N 0.794 116.509 115.700 0.026 0.000 2.631 191 S HA 0.517 4.985 4.470 -0.002 0.000 0.217 191 S C 1.225 175.839 174.600 0.024 0.000 0.958 191 S CA 1.021 59.234 58.200 0.022 0.000 0.920 191 S CB -0.031 63.183 63.200 0.023 0.000 0.776 191 S HN 2.720 nan 8.310 nan 0.000 0.517 192 G N 0.318 109.137 108.800 0.031 0.000 2.528 192 G HA2 0.175 4.134 3.960 -0.002 0.000 0.681 192 G HA3 0.175 4.134 3.960 -0.002 0.000 0.681 192 G C -1.584 173.351 174.900 0.058 0.000 1.340 192 G CA -1.090 44.031 45.100 0.035 0.000 0.855 192 G HN 0.257 nan 8.290 nan 0.000 0.649 193 E N 0.895 121.137 120.200 0.070 0.000 2.316 193 E HA 0.346 4.694 4.350 -0.002 0.000 0.254 193 E C -0.339 176.339 176.600 0.129 0.000 0.902 193 E CA -0.919 55.547 56.400 0.111 0.000 0.801 193 E CB 1.256 31.027 29.700 0.119 0.000 1.270 193 E HN 0.356 nan 8.360 nan 0.000 0.414 194 N N 0.987 119.760 118.700 0.122 0.000 2.177 194 N HA 0.133 4.872 4.740 -0.002 0.000 0.218 194 N C -0.449 175.157 175.510 0.159 0.000 1.182 194 N CA 0.051 53.161 53.050 0.100 0.000 0.882 194 N CB 0.565 39.062 38.487 0.016 0.000 1.052 194 N HN 0.265 nan 8.380 nan 0.000 0.519 195 c N 0.106 118.833 118.600 0.213 0.000 2.668 195 c HA 0.712 5.280 4.570 -0.002 0.000 0.355 195 c C 0.153 174.413 174.090 0.284 0.000 1.277 195 c CA -0.558 55.903 56.329 0.220 0.000 1.787 195 c CB 2.205 44.834 42.510 0.197 0.000 2.233 195 c HN -0.044 nan 8.230 nan 0.000 0.495 196 V N 1.808 121.853 119.914 0.217 0.000 2.709 196 V HA 0.693 4.811 4.120 -0.002 0.000 0.308 196 V C -0.429 175.628 176.094 -0.061 0.000 1.062 196 V CA -0.385 61.968 62.300 0.088 0.000 0.901 196 V CB 1.675 33.462 31.823 -0.060 0.000 1.003 196 V HN 0.805 nan 8.190 nan 0.000 0.425 197 V N 2.597 122.378 119.914 -0.220 0.000 2.864 197 V HA 0.800 4.918 4.120 -0.002 0.000 0.314 197 V C -0.892 175.016 176.094 -0.310 0.000 1.073 197 V CA -1.075 60.987 62.300 -0.397 0.000 0.956 197 V CB 1.981 33.305 31.823 -0.831 0.000 1.023 197 V HN 0.726 nan 8.190 nan 0.000 0.435 198 L N 3.757 124.810 121.223 -0.283 0.000 2.265 198 L HA 0.591 4.929 4.340 -0.002 0.000 0.289 198 L C -0.245 176.576 176.870 -0.082 0.000 1.033 198 L CA -0.026 54.722 54.840 -0.153 0.000 0.814 198 L CB 0.538 42.500 42.059 -0.162 0.000 1.203 198 L HN 0.758 nan 8.230 nan 0.000 0.423 199 L N 3.196 124.414 121.223 -0.009 0.000 2.476 199 L HA 0.209 4.547 4.340 -0.002 0.000 0.255 199 L C 1.641 178.515 176.870 0.008 0.000 1.218 199 L CA 0.163 55.002 54.840 -0.002 0.000 0.819 199 L CB 0.463 42.539 42.059 0.028 0.000 1.119 199 L HN 0.803 nan 8.230 nan 0.000 0.485 200 T N -2.863 111.698 114.554 0.011 0.000 3.051 200 T HA -0.097 4.251 4.350 -0.002 0.000 0.269 200 T C 1.002 175.710 174.700 0.014 0.000 1.127 200 T CA 0.998 63.105 62.100 0.011 0.000 1.107 200 T CB -0.560 68.317 68.868 0.014 0.000 0.898 200 T HN 0.730 nan 8.240 nan 0.000 0.517 201 N N 0.676 119.387 118.700 0.018 0.000 2.230 201 N HA 0.295 5.034 4.740 -0.002 0.000 0.202 201 N C 1.434 176.957 175.510 0.020 0.000 1.119 201 N CA 0.300 53.360 53.050 0.016 0.000 0.851 201 N CB -0.073 38.422 38.487 0.013 0.000 0.990 201 N HN 0.518 nan 8.380 nan 0.000 0.497 202 G N -0.262 108.558 108.800 0.034 0.000 2.195 202 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.246 202 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.246 202 G C -0.124 174.836 174.900 0.101 0.000 0.984 202 G CA 0.223 45.359 45.100 0.059 0.000 0.633 202 G HN 0.363 nan 8.290 nan 0.000 0.525 203 K N -0.337 120.107 120.400 0.073 0.000 2.090 203 K HA 0.557 4.876 4.320 -0.002 0.000 0.250 203 K C 0.020 176.767 176.600 0.245 0.000 1.004 203 K CA -0.597 55.722 56.287 0.053 0.000 0.919 203 K CB 0.640 33.148 32.500 0.015 0.000 1.045 203 K HN 0.205 nan 8.250 nan 0.000 0.471 204 W N 0.387 121.612 121.300 -0.125 0.000 2.516 204 W HA 0.384 5.043 4.660 -0.001 0.000 0.343 204 W C 0.267 176.852 176.519 0.111 0.000 1.094 204 W CA -0.804 56.459 57.345 -0.136 0.000 1.250 204 W CB 0.088 29.242 29.460 -0.510 0.000 1.308 204 W HN 0.532 nan 8.180 nan 0.000 0.588 205 N N 1.391 120.294 118.700 0.339 0.000 2.287 205 N HA 0.174 4.912 4.740 -0.002 0.000 0.289 205 N C -1.546 174.131 175.510 0.279 0.000 1.066 205 N CA -0.486 52.742 53.050 0.296 0.000 0.841 205 N CB 1.350 39.908 38.487 0.119 0.000 1.599 205 N HN 0.331 nan 8.380 nan 0.000 0.476 206 D N 1.427 121.998 120.400 0.285 0.000 2.304 206 D HA 0.416 5.054 4.640 -0.002 0.000 0.250 206 D C 0.234 176.628 176.300 0.158 0.000 1.107 206 D CA -0.326 53.830 54.000 0.260 0.000 0.885 206 D CB 1.218 42.163 40.800 0.242 0.000 1.192 206 D HN 0.306 nan 8.370 nan 0.000 0.436 207 V N -2.700 117.313 119.914 0.166 0.000 3.181 207 V HA 0.667 4.786 4.120 -0.002 0.000 0.308 207 V C -3.051 173.180 176.094 0.228 0.000 1.214 207 V CA -2.726 59.676 62.300 0.171 0.000 1.053 207 V CB 1.663 33.557 31.823 0.120 0.000 1.069 207 V HN 0.286 nan 8.190 nan 0.000 0.441 208 P HA 0.307 nan 4.420 nan 0.000 0.271 208 P C 0.510 177.982 177.300 0.286 0.000 1.220 208 P CA -0.019 63.206 63.100 0.208 0.000 0.768 208 P CB 0.703 32.504 31.700 0.168 0.000 0.848 209 c N 1.397 120.118 118.600 0.202 0.000 2.422 209 c HA -0.097 4.472 4.570 -0.002 0.000 0.286 209 c C 2.314 176.514 174.090 0.183 0.000 1.412 209 c CA 1.622 58.050 56.329 0.165 0.000 1.786 209 c CB -1.707 40.823 42.510 0.033 0.000 1.835 209 c HN 0.623 nan 8.230 nan 0.000 0.533 210 S N -0.490 115.311 115.700 0.168 0.000 2.562 210 S HA 0.015 4.483 4.470 -0.002 0.000 0.221 210 S C -0.012 174.688 174.600 0.166 0.000 0.975 210 S CA 0.326 58.606 58.200 0.134 0.000 0.918 210 S CB -0.235 63.015 63.200 0.083 0.000 0.772 210 S HN 0.518 nan 8.310 nan 0.000 0.531 211 D N 2.226 122.779 120.400 0.255 0.000 2.329 211 D HA 0.465 5.104 4.640 -0.002 0.000 0.246 211 D C -0.460 175.934 176.300 0.156 0.000 1.111 211 D CA 0.075 54.165 54.000 0.150 0.000 0.941 211 D CB 1.374 42.280 40.800 0.177 0.000 1.169 211 D HN 0.109 nan 8.370 nan 0.000 0.441 212 S N 0.562 116.136 115.700 -0.210 0.000 2.462 212 S HA 0.652 5.121 4.470 -0.002 0.000 0.294 212 S C -0.688 173.501 174.600 -0.685 0.000 1.144 212 S CA -0.515 57.572 58.200 -0.189 0.000 1.088 212 S CB 0.400 63.531 63.200 -0.116 0.000 1.009 212 S HN 0.245 nan 8.310 nan 0.000 0.484 213 F N 0.438 120.284 119.950 -0.173 0.000 2.715 213 F HA 0.499 5.024 4.527 -0.003 0.000 0.318 213 F C -0.053 175.675 175.800 -0.119 0.000 1.141 213 F CA -1.175 56.639 58.000 -0.310 0.000 0.950 213 F CB 0.804 39.336 39.000 -0.779 0.000 1.374 213 F HN 0.277 nan 8.300 nan 0.000 0.477 214 L N 1.282 122.577 121.223 0.119 0.000 2.475 214 L HA 0.529 4.868 4.340 -0.002 0.000 0.250 214 L C -0.390 176.577 176.870 0.162 0.000 1.224 214 L CA -0.626 54.281 54.840 0.111 0.000 0.821 214 L CB 0.835 42.938 42.059 0.072 0.000 1.141 214 L HN 0.402 nan 8.230 nan 0.000 0.494 215 V N 1.179 121.188 119.914 0.158 0.000 2.709 215 V HA 0.517 4.635 4.120 -0.002 0.000 0.308 215 V C -0.831 175.332 176.094 0.115 0.000 1.062 215 V CA -0.486 61.920 62.300 0.177 0.000 0.901 215 V CB 2.267 34.204 31.823 0.190 0.000 1.003 215 V HN 0.348 nan 8.190 nan 0.000 0.425 216 V N 6.177 126.144 119.914 0.087 0.000 2.384 216 V HA 0.469 4.588 4.120 -0.002 0.000 0.287 216 V C 0.014 176.156 176.094 0.079 0.000 1.020 216 V CA -0.438 61.912 62.300 0.084 0.000 0.850 216 V CB 1.357 33.197 31.823 0.027 0.000 0.987 216 V HN 1.043 nan 8.190 nan 0.000 0.436 217 c N 4.387 123.049 118.600 0.103 0.000 2.366 217 c HA 0.680 5.249 4.570 -0.002 0.000 0.345 217 c C 0.269 174.311 174.090 -0.080 0.000 1.209 217 c CA -0.660 55.636 56.329 -0.055 0.000 2.050 217 c CB 0.785 43.245 42.510 -0.084 0.000 2.359 217 c HN 1.001 nan 8.230 nan 0.000 0.527 218 E N 1.380 121.384 120.200 -0.327 0.000 2.222 218 E HA 0.731 5.079 4.350 -0.002 0.000 0.267 218 E C -1.760 174.468 176.600 -0.619 0.000 0.884 218 E CA -0.345 55.910 56.400 -0.241 0.000 0.764 218 E CB 1.126 30.860 29.700 0.057 0.000 1.169 218 E HN 0.536 nan 8.360 nan 0.000 0.413 219 F N 1.205 121.138 119.950 -0.028 0.000 2.588 219 F HA 0.513 5.039 4.527 -0.001 0.000 0.314 219 F C 0.212 176.045 175.800 0.054 0.000 1.069 219 F CA -0.630 57.395 58.000 0.042 0.000 0.931 219 F CB 2.427 41.479 39.000 0.087 0.000 1.260 219 F HN 0.686 nan 8.300 nan 0.000 0.465 220 S N 0.000 115.847 115.700 0.245 0.000 2.498 220 S HA 0.000 4.468 4.470 -0.002 0.000 0.327 220 S CA 0.000 58.279 58.200 0.131 0.000 1.107 220 S CB 0.000 63.209 63.200 0.014 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517