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 3iia_1_A DATA FIRST_RESID 108 DATA SEQUENCE AASYVRKVIP KDYKTMAALA KAIEKNVLFS HLDDNERSDI FDAMFPVSFI DATA SEQUENCE AGETVIQQGD EGDNFYVIDQ GEMDVYVNNE WATSVGEGGS FGELALIYGT DATA SEQUENCE PRAATVKAKT NVKLWGIDRD SYRRILMGST LRKRKMY 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 108 A HA 0.000 nan 4.320 nan 0.000 0.244 108 A C 0.000 177.607 177.584 0.039 0.000 1.274 108 A CA 0.000 52.053 52.037 0.027 0.000 0.836 108 A CB 0.000 19.012 19.000 0.021 0.000 0.831 109 A N 0.708 123.555 122.820 0.046 0.000 2.503 109 A HA 0.613 4.933 4.320 0.001 0.000 0.263 109 A C 0.920 178.571 177.584 0.112 0.000 1.258 109 A CA 1.140 53.215 52.037 0.063 0.000 0.936 109 A CB -0.571 18.458 19.000 0.049 0.000 1.070 109 A HN 1.402 nan 8.150 nan 0.000 0.522 110 S N -0.338 115.420 115.700 0.097 0.000 2.686 110 S HA 0.780 5.250 4.470 0.001 0.000 0.270 110 S C -0.254 174.460 174.600 0.191 0.000 1.194 110 S CA -0.134 58.124 58.200 0.097 0.000 0.990 110 S CB 0.536 63.733 63.200 -0.004 0.000 1.029 110 S HN 1.052 nan 8.310 nan 0.000 0.560 111 Y N -2.584 117.719 120.300 0.005 0.000 2.764 111 Y HA 0.725 5.276 4.550 0.001 0.000 0.331 111 Y C -1.190 174.716 175.900 0.011 0.000 1.280 111 Y CA -1.449 56.656 58.100 0.008 0.000 1.065 111 Y CB 0.716 39.179 38.460 0.005 0.000 1.319 111 Y HN 0.790 nan 8.280 nan 0.000 0.453 112 V N -0.553 119.442 119.914 0.135 0.000 2.914 112 V HA 0.752 4.873 4.120 0.001 0.000 0.314 112 V C -1.081 175.109 176.094 0.160 0.000 1.084 112 V CA -1.443 60.881 62.300 0.041 0.000 0.963 112 V CB 2.127 33.973 31.823 0.038 0.000 1.025 112 V HN 0.901 nan 8.190 nan 0.000 0.432 113 R N 1.947 122.503 120.500 0.092 0.000 2.246 113 R HA 0.478 4.818 4.340 0.001 0.000 0.332 113 R C -0.608 175.747 176.300 0.092 0.000 0.974 113 R CA -0.729 55.445 56.100 0.123 0.000 0.837 113 R CB 1.558 31.920 30.300 0.103 0.000 1.145 113 R HN 0.793 nan 8.270 nan 0.000 0.467 114 K N 2.324 122.788 120.400 0.107 0.000 2.416 114 K HA 0.117 4.437 4.320 0.001 0.000 0.283 114 K C -0.774 175.887 176.600 0.102 0.000 1.037 114 K CA -0.013 56.334 56.287 0.101 0.000 0.995 114 K CB 0.765 33.337 32.500 0.120 0.000 0.938 114 K HN 0.272 nan 8.250 nan 0.000 0.475 115 V N 6.996 126.962 119.914 0.087 0.000 2.409 115 V HA 0.396 4.516 4.120 0.001 0.000 0.291 115 V C -0.279 175.870 176.094 0.091 0.000 1.020 115 V CA -0.695 61.658 62.300 0.088 0.000 0.848 115 V CB 1.251 33.114 31.823 0.066 0.000 0.990 115 V HN 0.667 nan 8.190 nan 0.000 0.430 116 I N 6.674 127.313 120.570 0.116 0.000 2.460 116 I HA 0.347 4.518 4.170 0.001 0.000 0.277 116 I C -2.476 173.712 176.117 0.118 0.000 1.057 116 I CA -1.789 59.584 61.300 0.121 0.000 1.179 116 I CB 1.784 39.893 38.000 0.181 0.000 1.329 116 I HN 0.406 nan 8.210 nan 0.000 0.478 117 P HA 0.172 nan 4.420 nan 0.000 0.266 117 P C -0.744 176.616 177.300 0.100 0.000 1.195 117 P CA 0.043 63.196 63.100 0.088 0.000 0.768 117 P CB 0.694 32.434 31.700 0.065 0.000 0.838 118 K N 1.112 121.578 120.400 0.110 0.000 2.409 118 K HA 0.427 4.748 4.320 0.001 0.000 0.252 118 K C -0.630 176.041 176.600 0.119 0.000 1.036 118 K CA -0.871 55.490 56.287 0.123 0.000 0.871 118 K CB 1.184 33.775 32.500 0.151 0.000 1.374 118 K HN 0.430 nan 8.250 nan 0.000 0.459 119 D N -1.167 119.309 120.400 0.126 0.000 2.529 119 D HA 0.027 4.667 4.640 0.001 0.000 0.273 119 D C 0.859 177.282 176.300 0.204 0.000 1.197 119 D CA -0.452 53.633 54.000 0.141 0.000 1.070 119 D CB 0.141 41.013 40.800 0.119 0.000 1.134 119 D HN 0.607 nan 8.370 nan 0.000 0.590 120 Y N 0.200 120.532 120.300 0.055 0.000 2.097 120 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 120 Y C 1.971 177.909 175.900 0.064 0.000 1.152 120 Y CA 1.431 59.563 58.100 0.054 0.000 1.136 120 Y CB 0.139 38.624 38.460 0.042 0.000 0.975 120 Y HN 0.192 nan 8.280 nan 0.000 0.498 121 K N -0.659 119.763 120.400 0.036 0.000 2.057 121 K HA -0.145 4.175 4.320 0.001 0.000 0.207 121 K C 1.901 178.504 176.600 0.006 0.000 1.049 121 K CA 1.895 58.128 56.287 -0.091 0.000 0.931 121 K CB -0.425 32.057 32.500 -0.029 0.000 0.714 121 K HN 0.347 nan 8.250 nan 0.000 0.440 122 T N 1.471 116.079 114.554 0.090 0.000 2.812 122 T HA -0.048 4.302 4.350 0.001 0.000 0.264 122 T C 1.860 176.667 174.700 0.178 0.000 1.042 122 T CA 0.793 62.996 62.100 0.172 0.000 1.140 122 T CB -0.020 68.955 68.868 0.179 0.000 0.870 122 T HN 0.051 nan 8.240 nan 0.000 0.445 123 M N 1.343 121.025 119.600 0.137 0.000 2.149 123 M HA -0.018 4.463 4.480 0.001 0.000 0.261 123 M C 2.679 179.017 176.300 0.064 0.000 1.064 123 M CA 1.337 56.709 55.300 0.119 0.000 1.102 123 M CB -1.354 31.363 32.600 0.195 0.000 1.369 123 M HN 0.322 nan 8.290 nan 0.000 0.408 124 A N -0.011 122.827 122.820 0.030 0.000 1.845 124 A HA -0.073 4.247 4.320 0.001 0.000 0.215 124 A C 2.409 179.985 177.584 -0.012 0.000 1.195 124 A CA 2.532 54.546 52.037 -0.038 0.000 0.616 124 A CB -1.222 17.652 19.000 -0.210 0.000 0.832 124 A HN 0.482 nan 8.150 nan 0.000 0.443 125 A N -0.479 122.374 122.820 0.054 0.000 1.869 125 A HA -0.175 4.145 4.320 0.001 0.000 0.218 125 A C 2.182 179.794 177.584 0.045 0.000 1.203 125 A CA 2.089 54.223 52.037 0.161 0.000 0.638 125 A CB -0.917 18.300 19.000 0.361 0.000 0.831 125 A HN 0.851 nan 8.150 nan 0.000 0.450 126 L N -0.330 120.759 121.223 -0.223 0.000 2.043 126 L HA -0.151 4.189 4.340 0.001 0.000 0.212 126 L C 2.708 179.150 176.870 -0.713 0.000 1.075 126 L CA 2.374 56.589 54.840 -1.042 0.000 0.752 126 L CB -0.891 40.427 42.059 -1.235 0.000 0.891 126 L HN 0.406 nan 8.230 nan 0.000 0.432 127 A N -0.423 122.205 122.820 -0.320 0.000 1.865 127 A HA -0.211 4.109 4.320 0.001 0.000 0.217 127 A C 2.580 180.126 177.584 -0.063 0.000 1.191 127 A CA 3.030 55.038 52.037 -0.047 0.000 0.623 127 A CB -1.143 17.922 19.000 0.108 0.000 0.826 127 A HN 0.460 nan 8.150 nan 0.000 0.444 128 K N -0.575 119.793 120.400 -0.053 0.000 1.977 128 K HA -0.004 4.316 4.320 0.001 0.000 0.218 128 K C 2.527 179.104 176.600 -0.038 0.000 1.051 128 K CA 2.576 58.853 56.287 -0.016 0.000 0.953 128 K CB -1.713 30.794 32.500 0.012 0.000 0.727 128 K HN 1.167 nan 8.250 nan 0.000 0.445 129 A N 0.914 123.692 122.820 -0.070 0.000 1.915 129 A HA -0.157 4.163 4.320 0.001 0.000 0.220 129 A C 2.378 179.892 177.584 -0.117 0.000 1.198 129 A CA 2.102 54.097 52.037 -0.070 0.000 0.647 129 A CB -0.485 18.456 19.000 -0.099 0.000 0.825 129 A HN 0.534 nan 8.150 nan 0.000 0.456 130 I N -0.113 120.283 120.570 -0.290 0.000 2.113 130 I HA -0.153 4.017 4.170 0.001 0.000 0.238 130 I C 1.813 177.948 176.117 0.029 0.000 1.070 130 I CA 1.227 62.384 61.300 -0.240 0.000 1.332 130 I CB -1.277 36.456 38.000 -0.444 0.000 1.044 130 I HN 0.476 nan 8.210 nan 0.000 0.402 131 E N 1.844 122.062 120.200 0.030 0.000 2.975 131 E HA 0.019 4.370 4.350 0.001 0.000 0.301 131 E C 0.732 177.371 176.600 0.065 0.000 1.554 131 E CA 0.543 56.984 56.400 0.069 0.000 1.716 131 E CB -0.332 29.405 29.700 0.061 0.000 1.365 131 E HN 0.522 nan 8.360 nan 0.000 0.469 132 K N 1.451 121.903 120.400 0.087 0.000 2.464 132 K HA 0.022 4.343 4.320 0.001 0.000 0.181 132 K C -0.113 176.549 176.600 0.102 0.000 1.786 132 K CA 0.232 56.567 56.287 0.080 0.000 1.021 132 K CB -0.428 32.111 32.500 0.066 0.000 1.603 132 K HN 0.309 nan 8.250 nan 0.000 0.570 133 N N -0.975 117.819 118.700 0.157 0.000 2.466 133 N HA 0.611 5.352 4.740 0.001 0.000 0.294 133 N C 1.473 177.038 175.510 0.092 0.000 1.129 133 N CA 0.480 53.624 53.050 0.157 0.000 0.931 133 N CB 1.987 40.658 38.487 0.306 0.000 1.193 133 N HN 0.118 nan 8.380 nan 0.000 0.500 134 V N 2.896 122.818 119.914 0.013 0.000 2.239 134 V HA -0.117 4.003 4.120 0.001 0.000 0.242 134 V C 1.932 177.970 176.094 -0.093 0.000 1.038 134 V CA 1.758 64.045 62.300 -0.022 0.000 1.002 134 V CB -1.315 30.494 31.823 -0.024 0.000 0.641 134 V HN 0.727 nan 8.190 nan 0.000 0.449 135 L N -1.110 119.969 121.223 -0.240 0.000 2.211 135 L HA -0.217 4.124 4.340 0.001 0.000 0.216 135 L C 2.018 178.640 176.870 -0.414 0.000 1.092 135 L CA 1.326 55.920 54.840 -0.410 0.000 0.767 135 L CB -0.745 40.913 42.059 -0.668 0.000 0.894 135 L HN 0.518 nan 8.230 nan 0.000 0.437 136 F N -1.326 118.642 119.950 0.030 0.000 2.660 136 F HA 0.126 4.654 4.527 0.001 0.000 0.297 136 F C 1.634 177.452 175.800 0.030 0.000 1.132 136 F CA 0.021 58.040 58.000 0.031 0.000 1.372 136 F CB -0.212 38.807 39.000 0.033 0.000 1.003 136 F HN -0.116 nan 8.300 nan 0.000 0.524 137 S N -2.306 113.468 115.700 0.123 0.000 2.632 137 S HA 0.105 4.576 4.470 0.001 0.000 0.237 137 S C 1.922 176.548 174.600 0.044 0.000 1.037 137 S CA 0.529 58.780 58.200 0.084 0.000 1.009 137 S CB -0.389 62.849 63.200 0.063 0.000 0.974 137 S HN 0.643 nan 8.310 nan 0.000 0.544 138 H N 1.016 120.101 119.070 0.024 0.000 2.448 138 H HA 0.448 5.005 4.556 0.001 0.000 0.292 138 H C 0.892 176.226 175.328 0.011 0.000 1.035 138 H CA 0.437 56.486 56.048 0.001 0.000 1.349 138 H CB -0.358 29.386 29.762 -0.028 0.000 1.425 138 H HN 0.247 nan 8.280 nan 0.000 0.539 139 L N 2.748 123.994 121.223 0.039 0.000 2.483 139 L HA 0.186 4.526 4.340 0.001 0.000 0.276 139 L C 0.590 177.479 176.870 0.033 0.000 1.213 139 L CA -0.246 54.621 54.840 0.046 0.000 0.843 139 L CB 0.841 42.962 42.059 0.104 0.000 1.107 139 L HN 0.758 nan 8.230 nan 0.000 0.487 140 D N 0.351 120.761 120.400 0.015 0.000 2.342 140 D HA 0.015 4.656 4.640 0.001 0.000 0.284 140 D C 0.288 176.586 176.300 -0.005 0.000 1.198 140 D CA -0.272 53.730 54.000 0.002 0.000 1.061 140 D CB 0.323 41.121 40.800 -0.004 0.000 1.130 140 D HN 0.384 nan 8.370 nan 0.000 0.541 141 D N -1.974 118.414 120.400 -0.020 0.000 2.305 141 D HA 0.023 4.663 4.640 0.001 0.000 0.206 141 D C 1.041 177.312 176.300 -0.049 0.000 0.974 141 D CA 0.342 54.316 54.000 -0.044 0.000 0.871 141 D CB -0.082 40.689 40.800 -0.047 0.000 0.947 141 D HN 0.222 nan 8.370 nan 0.000 0.516 142 N N 0.506 119.192 118.700 -0.024 0.000 2.432 142 N HA -0.010 4.731 4.740 0.001 0.000 0.174 142 N C 1.438 176.952 175.510 0.006 0.000 1.037 142 N CA 0.298 53.339 53.050 -0.014 0.000 0.892 142 N CB 0.201 38.687 38.487 -0.001 0.000 1.049 142 N HN 0.289 nan 8.380 nan 0.000 0.442 143 E N 0.975 121.185 120.200 0.016 0.000 2.153 143 E HA -0.127 4.223 4.350 0.001 0.000 0.194 143 E C 1.926 178.563 176.600 0.063 0.000 0.988 143 E CA 0.603 57.026 56.400 0.038 0.000 0.811 143 E CB 0.107 29.827 29.700 0.034 0.000 0.746 143 E HN 0.240 nan 8.360 nan 0.000 0.466 144 R N 0.657 121.178 120.500 0.035 0.000 2.066 144 R HA -0.134 4.206 4.340 0.001 0.000 0.232 144 R C 2.563 178.855 176.300 -0.014 0.000 1.131 144 R CA 1.657 57.774 56.100 0.028 0.000 0.955 144 R CB -0.244 30.019 30.300 -0.061 0.000 0.851 144 R HN 0.043 nan 8.270 nan 0.000 0.432 145 S N 0.352 116.002 115.700 -0.084 0.000 2.356 145 S HA -0.157 4.314 4.470 0.001 0.000 0.223 145 S C 1.419 176.052 174.600 0.055 0.000 1.032 145 S CA 1.732 59.881 58.200 -0.085 0.000 1.005 145 S CB -0.363 62.788 63.200 -0.081 0.000 0.867 145 S HN 0.354 nan 8.310 nan 0.000 0.449 146 D N 0.932 121.370 120.400 0.064 0.000 2.123 146 D HA -0.067 4.573 4.640 0.001 0.000 0.196 146 D C 1.817 178.187 176.300 0.118 0.000 0.992 146 D CA 1.010 55.064 54.000 0.090 0.000 0.833 146 D CB -0.492 40.358 40.800 0.083 0.000 0.954 146 D HN 0.424 nan 8.370 nan 0.000 0.455 147 I N -0.127 120.523 120.570 0.133 0.000 2.315 147 I HA -0.217 3.954 4.170 0.001 0.000 0.248 147 I C 1.838 177.998 176.117 0.073 0.000 1.117 147 I CA 0.840 62.206 61.300 0.110 0.000 1.404 147 I CB -0.166 37.906 38.000 0.120 0.000 1.071 147 I HN -0.137 nan 8.210 nan 0.000 0.419 148 F N 0.824 120.702 119.950 -0.120 0.000 2.134 148 F HA -0.224 4.304 4.527 0.001 0.000 0.299 148 F C 2.329 178.098 175.800 -0.051 0.000 1.097 148 F CA 1.643 59.559 58.000 -0.139 0.000 1.264 148 F CB -0.803 38.126 39.000 -0.118 0.000 1.001 148 F HN 0.123 nan 8.300 nan 0.000 0.479 149 D N -0.548 119.967 120.400 0.191 0.000 2.219 149 D HA -0.066 4.575 4.640 0.001 0.000 0.205 149 D C 2.146 178.525 176.300 0.132 0.000 0.970 149 D CA 1.221 55.305 54.000 0.139 0.000 0.851 149 D CB -0.260 40.608 40.800 0.114 0.000 0.943 149 D HN 0.261 nan 8.370 nan 0.000 0.488 150 A N -0.250 122.644 122.820 0.123 0.000 2.095 150 A HA 0.162 4.483 4.320 0.001 0.000 0.212 150 A C 1.144 178.830 177.584 0.171 0.000 1.162 150 A CA -0.053 52.076 52.037 0.153 0.000 0.753 150 A CB -0.060 19.025 19.000 0.141 0.000 0.840 150 A HN 0.089 nan 8.150 nan 0.000 0.468 151 M N 1.012 120.650 119.600 0.065 0.000 2.217 151 M HA 0.413 4.894 4.480 0.001 0.000 0.354 151 M C -0.757 175.650 176.300 0.180 0.000 1.225 151 M CA -0.007 55.290 55.300 -0.005 0.000 1.137 151 M CB 0.391 32.885 32.600 -0.177 0.000 1.576 151 M HN 0.452 nan 8.290 nan 0.000 0.461 152 F N 2.633 122.737 119.950 0.257 0.000 2.551 152 F HA 0.826 5.353 4.527 0.001 0.000 0.316 152 F C -2.871 173.040 175.800 0.184 0.000 1.089 152 F CA -3.197 54.938 58.000 0.226 0.000 0.915 152 F CB 0.464 39.539 39.000 0.126 0.000 1.186 152 F HN 0.293 nan 8.300 nan 0.000 0.456 153 P HA 0.364 nan 4.420 nan 0.000 0.277 153 P C -1.275 176.029 177.300 0.006 0.000 1.240 153 P CA -0.322 62.623 63.100 -0.260 0.000 0.798 153 P CB 2.514 33.987 31.700 -0.378 0.000 0.979 154 V N 1.329 121.169 119.914 -0.123 0.000 2.882 154 V HA 0.311 4.432 4.120 0.001 0.000 0.295 154 V C -0.980 175.025 176.094 -0.149 0.000 1.273 154 V CA -0.230 62.034 62.300 -0.059 0.000 0.949 154 V CB 2.149 34.082 31.823 0.183 0.000 1.071 154 V HN 0.646 nan 8.190 nan 0.000 0.432 155 S N 5.553 121.082 115.700 -0.285 0.000 2.664 155 S HA 0.963 5.434 4.470 0.001 0.000 0.304 155 S C -1.252 173.063 174.600 -0.475 0.000 1.099 155 S CA -0.384 57.688 58.200 -0.213 0.000 1.003 155 S CB 1.687 64.791 63.200 -0.160 0.000 1.092 155 S HN 0.610 nan 8.310 nan 0.000 0.525 156 F N 0.170 120.083 119.950 -0.063 0.000 2.654 156 F HA 0.532 5.060 4.527 0.001 0.000 0.308 156 F C -0.494 175.279 175.800 -0.044 0.000 1.108 156 F CA -0.920 57.048 58.000 -0.054 0.000 0.957 156 F CB 1.040 40.001 39.000 -0.065 0.000 1.309 156 F HN 0.336 nan 8.300 nan 0.000 0.446 157 I N 1.630 122.291 120.570 0.151 0.000 2.566 157 I HA 0.574 4.744 4.170 0.001 0.000 0.303 157 I C 0.289 176.449 176.117 0.071 0.000 0.983 157 I CA -1.333 60.012 61.300 0.076 0.000 1.235 157 I CB 1.384 39.407 38.000 0.038 0.000 1.386 157 I HN 0.726 nan 8.210 nan 0.000 0.494 158 A N 4.017 126.863 122.820 0.044 0.000 2.550 158 A HA 0.344 4.665 4.320 0.001 0.000 0.263 158 A C 1.183 178.782 177.584 0.026 0.000 1.065 158 A CA 0.939 52.995 52.037 0.031 0.000 0.786 158 A CB -1.100 17.915 19.000 0.025 0.000 0.985 158 A HN 1.319 nan 8.150 nan 0.000 0.518 159 G N 1.944 110.754 108.800 0.017 0.000 2.211 159 G HA2 -0.147 3.814 3.960 0.001 0.000 0.201 159 G HA3 -0.147 3.814 3.960 0.001 0.000 0.201 159 G C -0.088 174.803 174.900 -0.016 0.000 0.997 159 G CA 0.107 45.208 45.100 0.002 0.000 0.652 159 G HN 0.782 nan 8.290 nan 0.000 0.500 160 E N 1.321 121.523 120.200 0.003 0.000 2.259 160 E HA 0.428 4.778 4.350 0.001 0.000 0.281 160 E C -0.264 176.283 176.600 -0.090 0.000 1.027 160 E CA -0.206 56.202 56.400 0.014 0.000 0.838 160 E CB 0.875 30.673 29.700 0.162 0.000 1.066 160 E HN 0.068 nan 8.360 nan 0.000 0.401 161 T N 3.025 117.528 114.554 -0.085 0.000 2.961 161 T HA 0.019 4.369 4.350 0.001 0.000 0.270 161 T C 1.379 175.965 174.700 -0.191 0.000 0.926 161 T CA -0.223 61.793 62.100 -0.139 0.000 1.112 161 T CB 0.115 68.927 68.868 -0.093 0.000 0.926 161 T HN 0.231 nan 8.240 nan 0.000 0.612 162 V N 4.045 123.712 119.914 -0.412 0.000 2.626 162 V HA 0.059 4.180 4.120 0.001 0.000 0.252 162 V C 0.952 176.911 176.094 -0.225 0.000 1.067 162 V CA 1.343 63.261 62.300 -0.637 0.000 1.081 162 V CB -0.316 30.960 31.823 -0.912 0.000 0.686 162 V HN 0.737 nan 8.190 nan 0.000 0.468 163 I N -0.660 119.849 120.570 -0.102 0.000 2.752 163 I HA 0.398 4.568 4.170 0.001 0.000 0.295 163 I C -1.026 175.093 176.117 0.002 0.000 1.219 163 I CA -0.628 60.694 61.300 0.036 0.000 1.030 163 I CB 2.562 40.654 38.000 0.154 0.000 1.259 163 I HN -0.003 nan 8.210 nan 0.000 0.423 164 Q N 4.888 124.705 119.800 0.029 0.000 2.341 164 Q HA 0.213 4.554 4.340 0.001 0.000 0.268 164 Q C -0.538 175.476 176.000 0.025 0.000 1.013 164 Q CA -0.512 55.297 55.803 0.010 0.000 0.798 164 Q CB 1.544 30.287 28.738 0.009 0.000 1.253 164 Q HN 0.497 nan 8.270 nan 0.000 0.457 165 Q N 3.194 123.004 119.800 0.016 0.000 2.348 165 Q HA 0.189 4.529 4.340 0.001 0.000 0.280 165 Q C 0.052 176.065 176.000 0.022 0.000 1.239 165 Q CA 1.288 57.105 55.803 0.023 0.000 0.967 165 Q CB -0.591 28.158 28.738 0.018 0.000 1.307 165 Q HN 0.939 nan 8.270 nan 0.000 0.441 166 G N 3.672 112.491 108.800 0.031 0.000 3.876 166 G HA2 -0.157 3.804 3.960 0.001 0.000 0.203 166 G HA3 -0.157 3.804 3.960 0.001 0.000 0.203 166 G C -0.352 174.570 174.900 0.037 0.000 1.162 166 G CA -0.194 44.923 45.100 0.029 0.000 0.903 166 G HN 0.624 nan 8.290 nan 0.000 0.390 167 D N 1.682 122.108 120.400 0.043 0.000 2.443 167 D HA 0.371 5.012 4.640 0.001 0.000 0.234 167 D C 0.607 176.943 176.300 0.060 0.000 1.172 167 D CA 0.461 54.492 54.000 0.051 0.000 0.878 167 D CB 1.050 41.886 40.800 0.061 0.000 1.204 167 D HN 0.295 nan 8.370 nan 0.000 0.453 168 E N -0.356 119.879 120.200 0.059 0.000 2.374 168 E HA 0.369 4.719 4.350 0.001 0.000 0.260 168 E C 0.291 176.936 176.600 0.076 0.000 1.101 168 E CA -0.448 55.989 56.400 0.063 0.000 0.907 168 E CB 0.657 30.390 29.700 0.056 0.000 1.014 168 E HN 0.392 nan 8.360 nan 0.000 0.427 169 G N 1.551 110.398 108.800 0.078 0.000 2.484 169 G HA2 0.164 4.124 3.960 0.001 0.000 0.235 169 G HA3 0.164 4.124 3.960 0.001 0.000 0.235 169 G C -0.155 174.792 174.900 0.079 0.000 1.282 169 G CA 0.551 45.700 45.100 0.081 0.000 0.857 169 G HN 0.746 nan 8.290 nan 0.000 0.571 170 D N -0.510 119.937 120.400 0.078 0.000 3.018 170 D HA 0.083 4.724 4.640 0.001 0.000 0.198 170 D C 0.304 176.625 176.300 0.035 0.000 1.474 170 D CA -0.359 53.691 54.000 0.084 0.000 1.429 170 D CB 0.498 41.382 40.800 0.140 0.000 1.289 170 D HN 0.360 nan 8.370 nan 0.000 0.310 171 N N -0.859 117.793 118.700 -0.080 0.000 2.571 171 N HA 0.349 5.090 4.740 0.001 0.000 0.273 171 N C -1.762 173.379 175.510 -0.616 0.000 1.340 171 N CA -0.614 52.247 53.050 -0.315 0.000 0.789 171 N CB 2.333 40.569 38.487 -0.418 0.000 1.514 171 N HN 0.195 nan 8.380 nan 0.000 0.499 172 F N 1.583 121.059 119.950 -0.791 0.000 2.402 172 F HA 0.475 5.002 4.527 0.001 0.000 0.355 172 F C -1.179 174.091 175.800 -0.883 0.000 1.123 172 F CA -0.605 56.903 58.000 -0.820 0.000 1.021 172 F CB 0.393 38.893 39.000 -0.834 0.000 1.160 172 F HN 0.320 nan 8.300 nan 0.000 0.451 173 Y N 4.521 124.090 120.300 -1.218 0.000 2.352 173 Y HA 0.607 5.158 4.550 0.001 0.000 0.326 173 Y C -0.464 174.733 175.900 -1.172 0.000 1.166 173 Y CA -1.127 56.288 58.100 -1.143 0.000 1.182 173 Y CB 1.608 39.250 38.460 -1.363 0.000 1.216 173 Y HN 0.314 nan 8.280 nan 0.000 0.474 174 V N 4.773 124.438 119.914 -0.415 0.000 2.444 174 V HA 0.301 4.421 4.120 0.001 0.000 0.294 174 V C -0.066 176.064 176.094 0.060 0.000 1.022 174 V CA -1.032 61.171 62.300 -0.161 0.000 0.850 174 V CB 1.438 33.310 31.823 0.082 0.000 0.992 174 V HN 0.630 nan 8.190 nan 0.000 0.426 175 I N 3.534 124.163 120.570 0.098 0.000 2.587 175 I HA 0.039 4.209 4.170 0.001 0.000 0.284 175 I C 1.096 177.307 176.117 0.156 0.000 1.134 175 I CA 0.521 61.902 61.300 0.135 0.000 1.410 175 I CB 0.668 38.752 38.000 0.140 0.000 1.392 175 I HN 0.766 nan 8.210 nan 0.000 0.545 176 D N 4.541 125.016 120.400 0.126 0.000 2.338 176 D HA 0.047 4.687 4.640 0.001 0.000 0.208 176 D C 0.042 176.398 176.300 0.092 0.000 0.997 176 D CA 0.722 54.820 54.000 0.164 0.000 0.880 176 D CB 0.586 41.446 40.800 0.100 0.000 0.980 176 D HN 0.559 nan 8.370 nan 0.000 0.509 177 Q N -0.966 118.862 119.800 0.047 0.000 2.443 177 Q HA 0.513 4.854 4.340 0.001 0.000 0.241 177 Q C -0.695 175.324 176.000 0.031 0.000 0.880 177 Q CA -0.197 55.629 55.803 0.037 0.000 0.974 177 Q CB 2.073 30.822 28.738 0.019 0.000 1.482 177 Q HN 0.249 nan 8.270 nan 0.000 0.448 178 G N 2.158 110.979 108.800 0.035 0.000 2.396 178 G HA2 -0.064 3.896 3.960 0.001 0.000 0.254 178 G HA3 -0.064 3.896 3.960 0.001 0.000 0.254 178 G C -1.314 173.603 174.900 0.029 0.000 1.248 178 G CA -0.782 44.336 45.100 0.029 0.000 1.033 178 G HN 0.467 nan 8.290 nan 0.000 0.502 179 E N -0.712 119.498 120.200 0.017 0.000 2.408 179 E HA 0.661 5.012 4.350 0.001 0.000 0.275 179 E C -0.079 176.501 176.600 -0.034 0.000 0.935 179 E CA -1.065 55.337 56.400 0.002 0.000 0.775 179 E CB 1.691 31.401 29.700 0.017 0.000 1.277 179 E HN 0.531 nan 8.360 nan 0.000 0.455 180 M N 0.504 120.049 119.600 -0.091 0.000 2.849 180 M HA 0.524 5.004 4.480 0.001 0.000 0.299 180 M C -0.944 175.271 176.300 -0.142 0.000 1.223 180 M CA -0.676 54.516 55.300 -0.180 0.000 0.856 180 M CB 0.797 33.149 32.600 -0.413 0.000 1.680 180 M HN 0.345 nan 8.290 nan 0.000 0.506 181 D N 1.060 121.360 120.400 -0.167 0.000 2.602 181 D HA 0.438 5.079 4.640 0.001 0.000 0.245 181 D C -1.148 174.963 176.300 -0.315 0.000 1.325 181 D CA -0.158 53.727 54.000 -0.192 0.000 0.952 181 D CB 2.214 43.114 40.800 0.166 0.000 1.317 181 D HN 0.162 nan 8.370 nan 0.000 0.577 182 V N 2.804 122.351 119.914 -0.611 0.000 2.649 182 V HA 0.310 4.431 4.120 0.001 0.000 0.292 182 V C -0.596 175.112 176.094 -0.643 0.000 1.055 182 V CA -0.089 61.923 62.300 -0.480 0.000 1.023 182 V CB 0.592 32.141 31.823 -0.458 0.000 0.992 182 V HN 0.377 nan 8.190 nan 0.000 0.480 183 Y N 1.895 122.014 120.300 -0.301 0.000 2.406 183 Y HA 0.618 5.168 4.550 0.001 0.000 0.340 183 Y C -0.300 175.522 175.900 -0.129 0.000 0.975 183 Y CA -0.879 57.101 58.100 -0.199 0.000 1.056 183 Y CB 2.304 40.694 38.460 -0.116 0.000 1.210 183 Y HN 0.314 nan 8.280 nan 0.000 0.448 184 V N 4.022 123.946 119.914 0.017 0.000 2.349 184 V HA 0.298 4.418 4.120 0.001 0.000 0.284 184 V C -0.544 175.574 176.094 0.041 0.000 1.014 184 V CA -1.369 60.937 62.300 0.010 0.000 0.826 184 V CB 1.015 32.819 31.823 -0.032 0.000 1.009 184 V HN 0.967 nan 8.190 nan 0.000 0.431 185 N N 4.241 122.969 118.700 0.047 0.000 2.758 185 N HA -0.213 4.528 4.740 0.001 0.000 0.248 185 N C 0.579 176.132 175.510 0.073 0.000 1.076 185 N CA 0.949 54.026 53.050 0.045 0.000 0.696 185 N CB -1.272 37.234 38.487 0.031 0.000 0.979 185 N HN 0.981 nan 8.380 nan 0.000 0.550 186 N N -1.834 116.933 118.700 0.110 0.000 2.955 186 N HA -0.187 4.554 4.740 0.001 0.000 0.230 186 N C -0.913 174.758 175.510 0.268 0.000 0.891 186 N CA 1.702 54.851 53.050 0.164 0.000 1.002 186 N CB -0.692 37.848 38.487 0.088 0.000 1.063 186 N HN 0.524 nan 8.380 nan 0.000 0.601 187 E N 0.158 120.465 120.200 0.178 0.000 2.104 187 E HA 0.023 4.373 4.350 0.001 0.000 0.278 187 E C -0.040 176.609 176.600 0.082 0.000 1.127 187 E CA -0.371 56.114 56.400 0.143 0.000 0.897 187 E CB -0.223 29.522 29.700 0.074 0.000 1.043 187 E HN 0.283 nan 8.360 nan 0.000 0.410 188 W N 3.614 124.824 121.300 -0.149 0.000 2.520 188 W HA -0.001 4.660 4.660 0.001 0.000 0.337 188 W C 0.702 177.012 176.519 -0.349 0.000 1.406 188 W CA 0.388 57.381 57.345 -0.586 0.000 1.318 188 W CB 0.453 29.649 29.460 -0.441 0.000 1.338 188 W HN 0.605 nan 8.180 nan 0.000 0.570 189 A N 3.983 126.292 122.820 -0.851 0.000 1.881 189 A HA 0.236 4.556 4.320 0.001 0.000 0.210 189 A C 0.846 177.792 177.584 -1.064 0.000 1.239 189 A CA 1.534 53.210 52.037 -0.603 0.000 0.629 189 A CB -0.158 18.588 19.000 -0.423 0.000 0.906 189 A HN 0.567 nan 8.150 nan 0.000 0.460 190 T N -1.950 111.659 114.554 -1.575 0.000 2.665 190 T HA 0.523 4.874 4.350 0.001 0.000 0.303 190 T C -1.681 172.400 174.700 -1.032 0.000 1.334 190 T CA 0.293 61.623 62.100 -1.283 0.000 1.011 190 T CB 1.088 69.680 68.868 -0.461 0.000 1.573 190 T HN 1.023 nan 8.240 nan 0.000 0.492 191 S N 0.759 116.251 115.700 -0.346 0.000 2.571 191 S HA 0.728 5.198 4.470 0.001 0.000 0.284 191 S C -1.153 173.392 174.600 -0.091 0.000 1.128 191 S CA -0.656 57.460 58.200 -0.141 0.000 0.970 191 S CB 1.218 64.502 63.200 0.140 0.000 1.039 191 S HN 0.712 nan 8.310 nan 0.000 0.485 192 V N 2.525 122.370 119.914 -0.116 0.000 2.547 192 V HA 0.826 4.947 4.120 0.001 0.000 0.299 192 V C 1.114 177.200 176.094 -0.013 0.000 1.040 192 V CA -0.188 62.078 62.300 -0.057 0.000 0.913 192 V CB 1.446 33.233 31.823 -0.060 0.000 0.992 192 V HN 1.140 nan 8.190 nan 0.000 0.449 193 G N 1.865 110.676 108.800 0.019 0.000 2.557 193 G HA2 0.461 4.422 3.960 0.001 0.000 0.302 193 G HA3 0.461 4.422 3.960 0.001 0.000 0.302 193 G C -0.347 174.585 174.900 0.053 0.000 1.311 193 G CA -0.667 44.453 45.100 0.034 0.000 1.030 193 G HN 0.698 nan 8.290 nan 0.000 0.509 194 E N -0.658 119.576 120.200 0.055 0.000 2.502 194 E HA 0.289 4.640 4.350 0.001 0.000 0.261 194 E C 1.219 177.867 176.600 0.079 0.000 0.974 194 E CA 1.325 57.767 56.400 0.071 0.000 0.936 194 E CB 0.590 30.328 29.700 0.064 0.000 0.926 194 E HN 0.921 nan 8.360 nan 0.000 0.459 195 G N 2.464 111.323 108.800 0.100 0.000 2.358 195 G HA2 -0.273 3.687 3.960 0.001 0.000 0.224 195 G HA3 -0.273 3.687 3.960 0.001 0.000 0.224 195 G C 0.678 175.638 174.900 0.099 0.000 1.073 195 G CA -0.167 44.995 45.100 0.103 0.000 0.635 195 G HN 0.839 nan 8.290 nan 0.000 0.509 196 G N 0.282 109.136 108.800 0.091 0.000 2.699 196 G HA2 0.607 4.567 3.960 0.001 0.000 0.246 196 G HA3 0.607 4.567 3.960 0.001 0.000 0.246 196 G C 0.405 175.365 174.900 0.100 0.000 1.219 196 G CA 1.479 46.636 45.100 0.094 0.000 0.866 196 G HN 1.835 nan 8.290 nan 0.000 0.572 197 S N -1.201 114.553 115.700 0.090 0.000 2.720 197 S HA 0.880 5.351 4.470 0.001 0.000 0.287 197 S C -0.763 173.886 174.600 0.083 0.000 1.168 197 S CA -0.615 57.531 58.200 -0.090 0.000 0.832 197 S CB 1.960 64.975 63.200 -0.309 0.000 1.166 197 S HN 1.590 nan 8.310 nan 0.000 0.493 198 F N -3.430 116.356 119.950 -0.273 0.000 3.122 198 F HA 0.781 5.308 4.527 0.001 0.000 0.325 198 F C 0.592 176.349 175.800 -0.070 0.000 1.162 198 F CA -0.410 57.536 58.000 -0.091 0.000 0.876 198 F CB 0.446 39.413 39.000 -0.055 0.000 1.429 198 F HN 1.474 nan 8.300 nan 0.000 0.484 199 G N 0.508 109.481 108.800 0.288 0.000 2.176 199 G HA2 -0.241 3.720 3.960 0.001 0.000 0.252 199 G HA3 -0.241 3.720 3.960 0.001 0.000 0.252 199 G C -0.023 174.902 174.900 0.043 0.000 1.024 199 G CA 0.678 45.875 45.100 0.161 0.000 0.755 199 G HN 0.958 nan 8.290 nan 0.000 0.507 200 E N -0.437 119.807 120.200 0.073 0.000 2.415 200 E HA 0.343 4.694 4.350 0.001 0.000 0.197 200 E C 2.412 179.069 176.600 0.095 0.000 1.007 200 E CA 0.164 56.554 56.400 -0.017 0.000 0.890 200 E CB -0.071 29.593 29.700 -0.060 0.000 0.891 200 E HN 0.491 nan 8.360 nan 0.000 0.496 201 L N 0.936 122.253 121.223 0.157 0.000 1.994 201 L HA -0.138 4.203 4.340 0.001 0.000 0.208 201 L C 2.473 179.501 176.870 0.263 0.000 1.071 201 L CA 1.461 56.463 54.840 0.270 0.000 0.745 201 L CB -0.600 41.609 42.059 0.251 0.000 0.892 201 L HN 0.260 nan 8.230 nan 0.000 0.431 202 A N -0.361 122.562 122.820 0.172 0.000 1.978 202 A HA -0.174 4.146 4.320 0.001 0.000 0.220 202 A C 2.114 179.770 177.584 0.120 0.000 1.170 202 A CA 1.511 53.634 52.037 0.143 0.000 0.636 202 A CB -0.450 18.616 19.000 0.110 0.000 0.810 202 A HN 0.251 nan 8.150 nan 0.000 0.448 203 L N -0.222 121.058 121.223 0.095 0.000 2.007 203 L HA -0.068 4.273 4.340 0.001 0.000 0.205 203 L C 2.497 179.410 176.870 0.072 0.000 1.073 203 L CA 2.019 56.916 54.840 0.095 0.000 0.744 203 L CB -0.881 41.236 42.059 0.097 0.000 0.898 203 L HN 0.652 nan 8.230 nan 0.000 0.435 204 I N -4.640 115.938 120.570 0.013 0.000 2.830 204 I HA -0.193 3.977 4.170 0.001 0.000 0.263 204 I C 1.552 177.453 176.117 -0.361 0.000 1.230 204 I CA 1.446 62.624 61.300 -0.204 0.000 1.480 204 I CB -0.253 37.532 38.000 -0.358 0.000 1.095 204 I HN 0.136 nan 8.210 nan 0.000 0.455 205 Y N 1.745 122.075 120.300 0.049 0.000 2.430 205 Y HA 0.447 4.997 4.550 0.001 0.000 0.248 205 Y C 1.889 177.807 175.900 0.030 0.000 1.108 205 Y CA -0.155 57.964 58.100 0.031 0.000 1.264 205 Y CB 0.272 38.748 38.460 0.027 0.000 1.172 205 Y HN 0.261 nan 8.280 nan 0.000 0.520 206 G N 1.945 110.837 108.800 0.152 0.000 2.305 206 G HA2 -0.283 3.677 3.960 0.001 0.000 0.287 206 G HA3 -0.283 3.677 3.960 0.001 0.000 0.287 206 G C 0.128 175.094 174.900 0.109 0.000 1.036 206 G CA 0.730 45.894 45.100 0.108 0.000 0.887 206 G HN 0.421 nan 8.290 nan 0.000 0.505 207 T N -2.288 112.344 114.554 0.131 0.000 2.918 207 T HA 0.688 5.039 4.350 0.001 0.000 0.286 207 T C -2.533 172.213 174.700 0.077 0.000 1.026 207 T CA -2.107 60.048 62.100 0.092 0.000 1.031 207 T CB 2.851 71.766 68.868 0.078 0.000 1.046 207 T HN -0.014 nan 8.240 nan 0.000 0.479 208 P HA 0.069 nan 4.420 nan 0.000 0.263 208 P C 0.071 177.402 177.300 0.053 0.000 1.175 208 P CA -0.248 62.881 63.100 0.049 0.000 0.761 208 P CB 0.332 32.053 31.700 0.034 0.000 0.794 209 R N 2.814 123.351 120.500 0.060 0.000 2.481 209 R HA -0.074 4.267 4.340 0.001 0.000 0.291 209 R C 1.383 177.711 176.300 0.047 0.000 0.934 209 R CA 0.569 56.708 56.100 0.065 0.000 1.116 209 R CB -0.539 29.802 30.300 0.068 0.000 0.895 209 R HN 0.544 nan 8.270 nan 0.000 0.410 210 A N 2.850 125.698 122.820 0.047 0.000 1.903 210 A HA 0.252 4.573 4.320 0.001 0.000 0.213 210 A C 0.709 178.303 177.584 0.016 0.000 1.185 210 A CA 1.347 53.399 52.037 0.026 0.000 0.628 210 A CB 0.221 19.235 19.000 0.023 0.000 0.830 210 A HN 0.714 nan 8.150 nan 0.000 0.446 211 A N -1.451 121.379 122.820 0.017 0.000 2.413 211 A HA 0.615 4.935 4.320 0.001 0.000 0.307 211 A C -0.462 177.124 177.584 0.004 0.000 1.087 211 A CA -0.330 51.707 52.037 -0.001 0.000 0.750 211 A CB 0.807 19.782 19.000 -0.043 0.000 1.296 211 A HN 0.051 nan 8.150 nan 0.000 0.423 212 T N 2.006 116.567 114.554 0.011 0.000 2.747 212 T HA 0.431 4.782 4.350 0.001 0.000 0.301 212 T C -0.261 174.420 174.700 -0.031 0.000 0.952 212 T CA -0.052 62.041 62.100 -0.010 0.000 0.983 212 T CB -0.088 68.761 68.868 -0.032 0.000 0.930 212 T HN 0.480 nan 8.240 nan 0.000 0.494 213 V N 5.468 125.305 119.914 -0.128 0.000 2.353 213 V HA 0.344 4.464 4.120 0.001 0.000 0.264 213 V C 0.558 176.475 176.094 -0.296 0.000 1.049 213 V CA -0.713 61.409 62.300 -0.296 0.000 0.896 213 V CB 0.181 31.610 31.823 -0.657 0.000 1.025 213 V HN 0.694 nan 8.190 nan 0.000 0.475 214 K N 2.747 123.033 120.400 -0.192 0.000 2.526 214 K HA 0.856 5.177 4.320 0.001 0.000 0.256 214 K C 0.013 176.491 176.600 -0.202 0.000 1.035 214 K CA -0.631 55.542 56.287 -0.189 0.000 1.011 214 K CB 1.160 33.590 32.500 -0.116 0.000 1.343 214 K HN 0.691 nan 8.250 nan 0.000 0.510 215 A N 0.685 123.420 122.820 -0.141 0.000 2.249 215 A HA 0.456 4.776 4.320 0.001 0.000 0.314 215 A C 0.629 178.203 177.584 -0.016 0.000 1.290 215 A CA -0.363 51.615 52.037 -0.099 0.000 0.893 215 A CB 0.895 19.859 19.000 -0.059 0.000 1.165 215 A HN 0.766 nan 8.150 nan 0.000 0.530 216 K N 1.640 122.038 120.400 -0.002 0.000 1.968 216 K HA 0.080 4.400 4.320 0.001 0.000 0.215 216 K C 1.495 178.115 176.600 0.034 0.000 1.040 216 K CA 2.176 58.491 56.287 0.046 0.000 0.959 216 K CB -1.353 31.179 32.500 0.053 0.000 0.740 216 K HN 1.250 nan 8.250 nan 0.000 0.443 217 T N -1.301 113.268 114.554 0.025 0.000 2.914 217 T HA 0.223 4.574 4.350 0.001 0.000 0.313 217 T C 0.324 175.040 174.700 0.025 0.000 1.137 217 T CA -0.339 61.775 62.100 0.024 0.000 0.946 217 T CB 0.226 69.107 68.868 0.022 0.000 1.558 217 T HN 0.450 nan 8.240 nan 0.000 0.565 218 N N 0.066 118.781 118.700 0.025 0.000 2.514 218 N HA 0.489 5.229 4.740 0.001 0.000 0.277 218 N C -0.753 174.777 175.510 0.033 0.000 1.126 218 N CA -0.697 52.371 53.050 0.030 0.000 0.978 218 N CB 0.988 39.486 38.487 0.018 0.000 1.106 218 N HN 0.637 nan 8.380 nan 0.000 0.461 219 V N -1.637 118.310 119.914 0.055 0.000 2.789 219 V HA 0.842 4.962 4.120 0.001 0.000 0.311 219 V C -0.438 175.686 176.094 0.050 0.000 1.073 219 V CA -1.134 61.199 62.300 0.054 0.000 0.921 219 V CB 1.114 32.975 31.823 0.064 0.000 1.009 219 V HN 0.573 nan 8.190 nan 0.000 0.426 220 K N 4.246 124.638 120.400 -0.012 0.000 2.425 220 K HA 0.849 5.170 4.320 0.001 0.000 0.259 220 K C -0.998 175.499 176.600 -0.171 0.000 0.978 220 K CA -0.491 55.729 56.287 -0.111 0.000 0.883 220 K CB 1.042 33.447 32.500 -0.159 0.000 1.110 220 K HN 0.858 nan 8.250 nan 0.000 0.436 221 L N -0.115 121.011 121.223 -0.162 0.000 2.347 221 L HA 0.752 5.092 4.340 0.001 0.000 0.268 221 L C -0.518 176.095 176.870 -0.428 0.000 1.019 221 L CA -1.273 53.471 54.840 -0.160 0.000 0.806 221 L CB 1.740 43.829 42.059 0.050 0.000 1.339 221 L HN 0.778 nan 8.230 nan 0.000 0.463 222 W N -0.580 120.677 121.300 -0.070 0.000 2.715 222 W HA 0.614 5.274 4.660 0.001 0.000 0.331 222 W C 0.020 176.316 176.519 -0.372 0.000 1.031 222 W CA -0.538 56.681 57.345 -0.210 0.000 1.237 222 W CB 1.995 31.343 29.460 -0.187 0.000 1.378 222 W HN 0.389 nan 8.180 nan 0.000 0.454 223 G N 2.554 110.952 108.800 -0.669 0.000 2.420 223 G HA2 0.782 4.742 3.960 0.001 0.000 0.331 223 G HA3 0.782 4.742 3.960 0.001 0.000 0.331 223 G C -1.679 172.626 174.900 -0.992 0.000 1.168 223 G CA -0.690 43.776 45.100 -1.057 0.000 0.936 223 G HN 0.341 nan 8.290 nan 0.000 0.479 224 I N 1.887 122.217 120.570 -0.400 0.000 2.447 224 I HA 0.214 4.385 4.170 0.001 0.000 0.287 224 I C -0.048 176.124 176.117 0.092 0.000 1.023 224 I CA -0.783 60.498 61.300 -0.032 0.000 1.083 224 I CB 2.020 40.117 38.000 0.161 0.000 1.245 224 I HN 0.626 nan 8.210 nan 0.000 0.434 225 D N 5.656 126.193 120.400 0.228 0.000 2.390 225 D HA -0.065 4.575 4.640 0.001 0.000 0.236 225 D C 1.087 177.474 176.300 0.144 0.000 1.189 225 D CA -0.284 53.837 54.000 0.201 0.000 0.887 225 D CB 1.068 41.984 40.800 0.194 0.000 1.198 225 D HN 0.563 nan 8.370 nan 0.000 0.444 226 R N 0.535 121.105 120.500 0.116 0.000 2.112 226 R HA -0.209 4.131 4.340 0.001 0.000 0.242 226 R C 1.088 177.467 176.300 0.131 0.000 1.137 226 R CA 2.234 58.404 56.100 0.117 0.000 0.944 226 R CB -0.142 30.212 30.300 0.089 0.000 0.857 226 R HN 0.473 nan 8.270 nan 0.000 0.435 227 D N -0.533 119.924 120.400 0.096 0.000 2.269 227 D HA -0.045 4.595 4.640 0.001 0.000 0.208 227 D C 1.705 178.031 176.300 0.044 0.000 0.963 227 D CA 0.964 55.000 54.000 0.059 0.000 0.864 227 D CB 0.031 40.868 40.800 0.061 0.000 0.936 227 D HN 0.175 nan 8.370 nan 0.000 0.505 228 S N -0.333 115.421 115.700 0.089 0.000 2.446 228 S HA -0.081 4.389 4.470 0.001 0.000 0.225 228 S C 1.582 176.216 174.600 0.058 0.000 1.016 228 S CA -0.043 58.205 58.200 0.079 0.000 0.943 228 S CB -0.069 63.204 63.200 0.121 0.000 0.786 228 S HN 0.331 nan 8.310 nan 0.000 0.508 229 Y N 2.907 123.182 120.300 -0.042 0.000 2.153 229 Y HA -0.010 4.540 4.550 0.001 0.000 0.289 229 Y C 2.177 177.980 175.900 -0.163 0.000 1.127 229 Y CA 1.338 59.360 58.100 -0.130 0.000 1.131 229 Y CB -0.313 38.056 38.460 -0.151 0.000 0.995 229 Y HN 0.040 nan 8.280 nan 0.000 0.505 230 R N -0.174 120.135 120.500 -0.318 0.000 2.075 230 R HA -0.112 4.228 4.340 0.001 0.000 0.232 230 R C 2.495 178.603 176.300 -0.320 0.000 1.126 230 R CA 1.491 57.356 56.100 -0.391 0.000 0.963 230 R CB -0.384 29.817 30.300 -0.165 0.000 0.858 230 R HN 0.274 nan 8.270 nan 0.000 0.435 231 R N 0.691 121.058 120.500 -0.222 0.000 2.148 231 R HA 0.008 4.349 4.340 0.001 0.000 0.223 231 R C 1.573 177.757 176.300 -0.193 0.000 1.088 231 R CA 1.111 57.082 56.100 -0.215 0.000 0.985 231 R CB 0.229 30.406 30.300 -0.205 0.000 0.880 231 R HN 0.244 nan 8.270 nan 0.000 0.451 232 I N -1.177 119.283 120.570 -0.182 0.000 4.471 232 I HA 0.003 4.174 4.170 0.001 0.000 0.326 232 I C 1.263 177.273 176.117 -0.179 0.000 1.300 232 I CA 0.139 61.362 61.300 -0.129 0.000 1.237 232 I CB 0.570 38.554 38.000 -0.027 0.000 1.195 232 I HN 0.045 nan 8.210 nan 0.000 0.427 233 L N -0.530 120.486 121.223 -0.344 0.000 2.730 233 L HA 0.230 4.571 4.340 0.001 0.000 0.236 233 L C 2.205 178.719 176.870 -0.594 0.000 1.061 233 L CA 0.224 54.814 54.840 -0.415 0.000 0.898 233 L CB -0.014 41.822 42.059 -0.371 0.000 1.270 233 L HN 0.125 nan 8.230 nan 0.000 0.500 234 M N 0.978 120.022 119.600 -0.927 0.000 2.089 234 M HA -0.195 4.285 4.480 0.001 0.000 0.257 234 M C 2.147 178.217 176.300 -0.383 0.000 1.071 234 M CA 2.462 57.304 55.300 -0.764 0.000 1.096 234 M CB -0.505 31.680 32.600 -0.692 0.000 1.330 234 M HN 0.304 nan 8.290 nan 0.000 0.403 235 G N -0.496 108.118 108.800 -0.310 0.000 2.624 235 G HA2 -0.396 3.564 3.960 0.001 0.000 0.221 235 G HA3 -0.396 3.564 3.960 0.001 0.000 0.221 235 G C 1.442 176.249 174.900 -0.154 0.000 1.169 235 G CA 1.606 46.588 45.100 -0.196 0.000 0.771 235 G HN 0.575 nan 8.290 nan 0.000 0.598 236 S N -0.163 115.441 115.700 -0.160 0.000 2.354 236 S HA -0.185 4.286 4.470 0.001 0.000 0.219 236 S C 2.522 177.063 174.600 -0.099 0.000 1.035 236 S CA 2.588 60.718 58.200 -0.118 0.000 1.037 236 S CB -1.004 62.120 63.200 -0.126 0.000 0.956 236 S HN 0.464 nan 8.310 nan 0.000 0.428 237 T N 3.614 118.096 114.554 -0.119 0.000 2.592 237 T HA -0.175 4.175 4.350 0.001 0.000 0.267 237 T C 1.798 176.463 174.700 -0.059 0.000 1.060 237 T CA 1.975 64.028 62.100 -0.077 0.000 1.167 237 T CB -0.869 67.952 68.868 -0.078 0.000 0.863 237 T HN 0.373 nan 8.240 nan 0.000 0.431 238 L N 0.392 121.564 121.223 -0.085 0.000 1.990 238 L HA -0.200 4.141 4.340 0.001 0.000 0.213 238 L C 3.075 179.935 176.870 -0.017 0.000 1.072 238 L CA 1.617 56.424 54.840 -0.054 0.000 0.755 238 L CB -0.646 41.370 42.059 -0.072 0.000 0.889 238 L HN 0.212 nan 8.230 nan 0.000 0.432 239 R N 0.623 121.105 120.500 -0.031 0.000 2.113 239 R HA -0.215 4.125 4.340 0.001 0.000 0.244 239 R C 2.247 178.546 176.300 -0.002 0.000 1.142 239 R CA 1.737 57.827 56.100 -0.017 0.000 0.953 239 R CB -0.524 29.754 30.300 -0.036 0.000 0.860 239 R HN 0.486 nan 8.270 nan 0.000 0.438 240 K N 0.080 120.475 120.400 -0.009 0.000 2.097 240 K HA -0.067 4.253 4.320 0.001 0.000 0.206 240 K C 1.971 178.580 176.600 0.015 0.000 1.049 240 K CA 0.911 57.198 56.287 0.000 0.000 0.933 240 K CB -0.041 32.456 32.500 -0.005 0.000 0.717 240 K HN 0.048 nan 8.250 nan 0.000 0.442 241 R N 0.843 121.355 120.500 0.020 0.000 2.275 241 R HA 0.080 4.420 4.340 0.001 0.000 0.199 241 R C 0.411 176.742 176.300 0.050 0.000 0.989 241 R CA 0.311 56.431 56.100 0.033 0.000 1.016 241 R CB -0.032 30.290 30.300 0.036 0.000 0.918 241 R HN 0.134 nan 8.270 nan 0.000 0.473 242 K N -0.867 119.573 120.400 0.066 0.000 3.547 242 K HA -0.167 4.154 4.320 0.001 0.000 0.309 242 K C 0.145 176.870 176.600 0.208 0.000 1.324 242 K CA 0.937 57.301 56.287 0.128 0.000 0.988 242 K CB -2.022 30.547 32.500 0.116 0.000 1.261 242 K HN 0.274 nan 8.250 nan 0.000 0.444 243 M N 0.457 120.122 119.600 0.109 0.000 2.252 243 M HA 0.191 4.672 4.480 0.001 0.000 0.321 243 M C 0.523 176.924 176.300 0.169 0.000 1.070 243 M CA 0.762 56.092 55.300 0.049 0.000 1.143 243 M CB 0.082 32.691 32.600 0.015 0.000 1.498 243 M HN 0.247 nan 8.290 nan 0.000 0.445 244 Y N 0.000 120.295 120.300 -0.009 0.000 2.660 244 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 244 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 244 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 244 Y HN 0.000 nan 8.280 nan 0.000 0.758