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 1dzi_1_A DATA FIRST_RESID 142 DATA SEQUENCE ALIDVVVVCD ESNSIYPWDA VKNFLEKFVQ GLDIGPTKTQ VGLIQYANNP DATA SEQUENCE RVVFNLNTYK TKEEMIVATS QTSQYGGDLT NTFGAIQYAR KYAYSAASGG DATA SEQUENCE RRSATKVMVV VTDGESHDGS MLKAVIDQCN HDNILRFGIA VLGYLNRNAL DATA SEQUENCE DTKNLIKEIK AIASIPTERY FFNVSDEAAL LEKAG 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 142 A HA 0.000 nan 4.320 nan 0.000 0.244 142 A C 0.000 177.605 177.584 0.035 0.000 1.274 142 A CA 0.000 52.056 52.037 0.031 0.000 0.836 142 A CB 0.000 19.017 19.000 0.029 0.000 0.831 143 L N -1.566 119.682 121.223 0.042 0.000 2.920 143 L HA 0.755 5.096 4.340 0.002 0.000 0.168 143 L C 0.131 177.040 176.870 0.065 0.000 1.141 143 L CA 0.110 54.979 54.840 0.048 0.000 0.859 143 L CB 0.116 42.200 42.059 0.041 0.000 1.398 143 L HN 0.327 nan 8.230 nan 0.000 0.517 144 I N 1.244 121.858 120.570 0.074 0.000 2.534 144 I HA 0.422 4.593 4.170 0.002 0.000 0.288 144 I C -1.523 174.670 176.117 0.127 0.000 1.077 144 I CA -0.406 60.956 61.300 0.103 0.000 1.051 144 I CB 2.061 40.126 38.000 0.108 0.000 1.234 144 I HN 0.097 nan 8.210 nan 0.000 0.425 145 D N 6.190 126.692 120.400 0.171 0.000 2.454 145 D HA 0.362 5.004 4.640 0.002 0.000 0.225 145 D C -0.560 175.922 176.300 0.304 0.000 1.081 145 D CA -0.069 54.064 54.000 0.222 0.000 0.864 145 D CB 2.183 43.148 40.800 0.275 0.000 1.040 145 D HN 0.031 nan 8.370 nan 0.000 0.517 146 V N 2.596 122.658 119.914 0.247 0.000 2.398 146 V HA 0.397 4.518 4.120 0.002 0.000 0.286 146 V C 0.239 176.453 176.094 0.200 0.000 1.026 146 V CA -0.775 61.695 62.300 0.283 0.000 0.868 146 V CB 2.014 34.028 31.823 0.317 0.000 0.982 146 V HN 0.183 nan 8.190 nan 0.000 0.443 147 V N 5.685 125.696 119.914 0.161 0.000 2.409 147 V HA 0.385 4.506 4.120 0.002 0.000 0.291 147 V C -0.121 176.011 176.094 0.062 0.000 1.020 147 V CA -0.598 61.704 62.300 0.003 0.000 0.848 147 V CB 1.979 33.636 31.823 -0.277 0.000 0.990 147 V HN 0.625 nan 8.190 nan 0.000 0.430 148 V N 6.083 126.015 119.914 0.029 0.000 2.406 148 V HA 0.321 4.442 4.120 0.002 0.000 0.272 148 V C 0.050 176.153 176.094 0.015 0.000 1.043 148 V CA -0.397 61.908 62.300 0.009 0.000 0.915 148 V CB 1.675 33.497 31.823 -0.001 0.000 0.988 148 V HN 0.604 nan 8.190 nan 0.000 0.466 149 V N 5.099 125.047 119.914 0.058 0.000 2.294 149 V HA 0.241 4.362 4.120 0.002 0.000 0.272 149 V C 0.034 176.238 176.094 0.183 0.000 1.027 149 V CA -0.368 62.011 62.300 0.132 0.000 0.823 149 V CB 1.158 33.052 31.823 0.118 0.000 1.030 149 V HN 0.987 nan 8.190 nan 0.000 0.457 150 C N 5.124 124.504 119.300 0.134 0.000 2.264 150 C HA 0.401 4.862 4.460 0.002 0.000 0.324 150 C C 0.261 175.132 174.990 -0.197 0.000 1.267 150 C CA -0.802 58.231 59.018 0.025 0.000 1.618 150 C CB 0.188 27.939 27.740 0.018 0.000 2.278 150 C HN 0.890 nan 8.230 nan 0.000 0.499 151 D N 3.514 123.669 120.400 -0.409 0.000 2.434 151 D HA 0.031 4.672 4.640 0.002 0.000 0.252 151 D C 0.790 176.929 176.300 -0.269 0.000 1.185 151 D CA 0.627 54.130 54.000 -0.829 0.000 0.886 151 D CB 0.753 41.292 40.800 -0.435 0.000 1.148 151 D HN 0.851 nan 8.370 nan 0.000 0.483 152 E N 1.114 121.115 120.200 -0.332 0.000 2.693 152 E HA 0.106 4.457 4.350 0.002 0.000 0.214 152 E C -0.002 176.483 176.600 -0.192 0.000 0.990 152 E CA -0.653 55.627 56.400 -0.199 0.000 1.047 152 E CB 0.052 29.590 29.700 -0.270 0.000 1.039 152 E HN 0.259 nan 8.360 nan 0.000 0.475 153 S N 0.443 116.053 115.700 -0.149 0.000 2.589 153 S HA 0.077 4.548 4.470 0.002 0.000 0.265 153 S C 0.932 175.514 174.600 -0.029 0.000 1.342 153 S CA -0.360 57.804 58.200 -0.060 0.000 1.005 153 S CB 0.715 63.917 63.200 0.003 0.000 0.909 153 S HN 0.111 nan 8.310 nan 0.000 0.555 154 N N 1.769 120.466 118.700 -0.005 0.000 2.137 154 N HA -0.144 4.597 4.740 0.002 0.000 0.190 154 N C 2.019 177.554 175.510 0.041 0.000 1.017 154 N CA 1.704 54.758 53.050 0.007 0.000 0.859 154 N CB -0.997 37.497 38.487 0.011 0.000 1.002 154 N HN 0.871 nan 8.380 nan 0.000 0.428 155 S N 0.101 115.835 115.700 0.056 0.000 2.442 155 S HA -0.038 4.433 4.470 0.002 0.000 0.236 155 S C 0.915 175.579 174.600 0.106 0.000 1.007 155 S CA 0.127 58.369 58.200 0.071 0.000 0.965 155 S CB -0.234 63.007 63.200 0.068 0.000 0.773 155 S HN 0.072 nan 8.310 nan 0.000 0.504 156 I N 2.285 122.921 120.570 0.109 0.000 2.618 156 I HA 0.314 4.485 4.170 0.002 0.000 0.284 156 I C -0.242 176.028 176.117 0.255 0.000 1.146 156 I CA 0.182 61.579 61.300 0.161 0.000 1.425 156 I CB -0.400 37.701 38.000 0.168 0.000 1.383 156 I HN 0.444 nan 8.210 nan 0.000 0.562 157 Y N 8.180 128.528 120.300 0.080 0.000 2.465 157 Y HA 0.418 4.969 4.550 0.002 0.000 0.323 157 Y C -2.731 173.144 175.900 -0.042 0.000 1.191 157 Y CA -1.326 56.799 58.100 0.041 0.000 1.082 157 Y CB 2.189 40.669 38.460 0.033 0.000 1.334 157 Y HN 0.415 nan 8.280 nan 0.000 0.449 158 P HA 0.076 nan 4.420 nan 0.000 0.292 158 P C 0.328 177.400 177.300 -0.381 0.000 1.283 158 P CA -0.365 62.124 63.100 -1.018 0.000 0.835 158 P CB 1.525 32.491 31.700 -1.223 0.000 1.017 159 W N 2.791 123.859 121.300 -0.387 0.000 2.350 159 W HA -0.165 4.497 4.660 0.002 0.000 0.289 159 W C 0.704 177.115 176.519 -0.179 0.000 1.215 159 W CA 1.262 58.484 57.345 -0.206 0.000 1.236 159 W CB -0.082 29.300 29.460 -0.130 0.000 1.130 159 W HN 0.379 nan 8.180 nan 0.000 0.541 160 D N 0.397 120.690 120.400 -0.179 0.000 2.133 160 D HA -0.198 4.443 4.640 0.002 0.000 0.195 160 D C 2.275 178.423 176.300 -0.252 0.000 0.997 160 D CA 2.074 55.952 54.000 -0.204 0.000 0.840 160 D CB -0.756 39.944 40.800 -0.166 0.000 0.947 160 D HN 0.166 nan 8.370 nan 0.000 0.452 161 A N 0.410 123.053 122.820 -0.294 0.000 1.933 161 A HA -0.121 4.201 4.320 0.002 0.000 0.218 161 A C 2.546 180.012 177.584 -0.197 0.000 1.175 161 A CA 1.161 53.079 52.037 -0.198 0.000 0.628 161 A CB -0.568 18.305 19.000 -0.210 0.000 0.814 161 A HN 0.160 nan 8.150 nan 0.000 0.444 162 V N 0.081 119.763 119.914 -0.386 0.000 2.307 162 V HA -0.258 3.863 4.120 0.002 0.000 0.245 162 V C 2.417 178.234 176.094 -0.461 0.000 1.045 162 V CA 2.298 64.293 62.300 -0.509 0.000 1.024 162 V CB -0.708 30.512 31.823 -1.005 0.000 0.651 162 V HN 0.534 nan 8.190 nan 0.000 0.449 163 K N 0.411 120.441 120.400 -0.616 0.000 2.063 163 K HA -0.223 4.098 4.320 0.002 0.000 0.208 163 K C 2.211 178.717 176.600 -0.157 0.000 1.048 163 K CA 1.705 57.773 56.287 -0.365 0.000 0.928 163 K CB -0.444 31.881 32.500 -0.291 0.000 0.713 163 K HN 0.481 nan 8.250 nan 0.000 0.442 164 N N 0.723 119.351 118.700 -0.121 0.000 2.069 164 N HA -0.214 4.527 4.740 0.002 0.000 0.191 164 N C 1.835 177.345 175.510 0.001 0.000 1.031 164 N CA 1.339 54.362 53.050 -0.045 0.000 0.852 164 N CB -0.112 38.362 38.487 -0.022 0.000 1.018 164 N HN 0.104 nan 8.380 nan 0.000 0.423 165 F N 1.994 121.890 119.950 -0.090 0.000 2.051 165 F HA -0.107 4.421 4.527 0.002 0.000 0.296 165 F C 2.345 178.156 175.800 0.018 0.000 1.122 165 F CA 1.258 59.240 58.000 -0.030 0.000 1.201 165 F CB -0.643 38.317 39.000 -0.066 0.000 0.978 165 F HN -0.019 nan 8.300 nan 0.000 0.472 166 L N 0.146 121.342 121.223 -0.045 0.000 2.013 166 L HA -0.277 4.064 4.340 0.002 0.000 0.212 166 L C 2.528 179.364 176.870 -0.056 0.000 1.073 166 L CA 2.127 56.935 54.840 -0.053 0.000 0.753 166 L CB -1.067 41.001 42.059 0.015 0.000 0.890 166 L HN 0.288 nan 8.230 nan 0.000 0.432 167 E N 0.254 120.415 120.200 -0.065 0.000 2.038 167 E HA -0.229 4.122 4.350 0.002 0.000 0.195 167 E C 2.215 178.757 176.600 -0.096 0.000 1.000 167 E CA 1.240 57.603 56.400 -0.062 0.000 0.803 167 E CB 0.181 29.846 29.700 -0.057 0.000 0.750 167 E HN 0.221 nan 8.360 nan 0.000 0.448 168 K N -0.005 120.322 120.400 -0.121 0.000 2.148 168 K HA -0.132 4.189 4.320 0.002 0.000 0.204 168 K C 1.991 178.486 176.600 -0.174 0.000 1.050 168 K CA 0.703 56.911 56.287 -0.132 0.000 0.942 168 K CB -0.439 31.999 32.500 -0.103 0.000 0.724 168 K HN 0.218 nan 8.250 nan 0.000 0.446 169 F N 1.706 121.397 119.950 -0.432 0.000 2.113 169 F HA -0.175 4.353 4.527 0.002 0.000 0.297 169 F C 2.002 177.663 175.800 -0.232 0.000 1.103 169 F CA 1.002 58.739 58.000 -0.439 0.000 1.248 169 F CB -0.455 38.129 39.000 -0.694 0.000 0.999 169 F HN -0.294 nan 8.300 nan 0.000 0.475 170 V N 0.614 120.335 119.914 -0.321 0.000 2.490 170 V HA -0.269 3.852 4.120 0.002 0.000 0.250 170 V C 2.504 178.435 176.094 -0.273 0.000 1.061 170 V CA 1.850 63.958 62.300 -0.320 0.000 1.064 170 V CB -0.738 31.026 31.823 -0.098 0.000 0.670 170 V HN 0.380 nan 8.190 nan 0.000 0.461 171 Q N 0.341 120.016 119.800 -0.209 0.000 2.124 171 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 171 Q C 2.233 178.127 176.000 -0.176 0.000 0.977 171 Q CA 1.836 57.542 55.803 -0.162 0.000 0.850 171 Q CB -0.561 28.103 28.738 -0.124 0.000 0.901 171 Q HN 0.679 nan 8.270 nan 0.000 0.429 172 G N -0.567 108.096 108.800 -0.228 0.000 2.920 172 G HA2 0.154 4.115 3.960 0.002 0.000 0.208 172 G HA3 0.154 4.115 3.960 0.002 0.000 0.208 172 G C 0.485 175.251 174.900 -0.224 0.000 1.159 172 G CA -0.153 44.826 45.100 -0.202 0.000 0.784 172 G HN 0.116 nan 8.290 nan 0.000 0.535 173 L N 0.028 121.085 121.223 -0.277 0.000 2.344 173 L HA 0.365 4.706 4.340 0.002 0.000 0.272 173 L C -0.485 176.299 176.870 -0.144 0.000 1.035 173 L CA -0.912 53.786 54.840 -0.237 0.000 0.807 173 L CB 1.782 43.647 42.059 -0.325 0.000 1.237 173 L HN -0.123 nan 8.230 nan 0.000 0.442 174 D N 2.925 123.266 120.400 -0.099 0.000 2.522 174 D HA 0.192 4.834 4.640 0.002 0.000 0.218 174 D C 0.474 176.744 176.300 -0.051 0.000 1.149 174 D CA -0.399 53.562 54.000 -0.064 0.000 0.981 174 D CB 0.377 41.152 40.800 -0.042 0.000 1.041 174 D HN 0.154 nan 8.370 nan 0.000 0.518 175 I N 0.837 121.372 120.570 -0.059 0.000 3.434 175 I HA 0.289 4.460 4.170 0.002 0.000 0.212 175 I C 1.504 177.609 176.117 -0.019 0.000 1.348 175 I CA 0.270 61.547 61.300 -0.039 0.000 0.948 175 I CB -0.722 37.249 38.000 -0.048 0.000 1.607 175 I HN 0.526 nan 8.210 nan 0.000 0.907 176 G N 1.096 109.892 108.800 -0.007 0.000 2.640 176 G HA2 -0.020 3.942 3.960 0.002 0.000 0.686 176 G HA3 -0.020 3.942 3.960 0.002 0.000 0.686 176 G C -2.513 172.394 174.900 0.012 0.000 1.229 176 G CA -0.691 44.409 45.100 0.000 0.000 0.796 176 G HN 0.353 nan 8.290 nan 0.000 0.654 177 P HA 0.001 nan 4.420 nan 0.000 0.225 177 P C 1.724 179.038 177.300 0.022 0.000 1.148 177 P CA 2.305 65.418 63.100 0.020 0.000 0.779 177 P CB 0.199 31.909 31.700 0.016 0.000 0.780 178 T N -6.318 108.246 114.554 0.017 0.000 3.044 178 T HA 0.325 4.676 4.350 0.002 0.000 0.260 178 T C 0.924 175.635 174.700 0.018 0.000 1.019 178 T CA -0.069 62.042 62.100 0.017 0.000 0.921 178 T CB 0.225 69.100 68.868 0.012 0.000 1.053 178 T HN -0.029 nan 8.240 nan 0.000 0.533 179 K N 1.097 121.507 120.400 0.016 0.000 4.643 179 K HA 0.469 4.790 4.320 0.002 0.000 0.226 179 K C -0.248 176.365 176.600 0.023 0.000 1.147 179 K CA -0.196 56.100 56.287 0.014 0.000 1.941 179 K CB -0.000 32.501 32.500 0.001 0.000 2.803 179 K HN -0.042 nan 8.250 nan 0.000 0.590 180 T N 1.916 116.478 114.554 0.014 0.000 2.794 180 T HA 0.355 4.706 4.350 0.002 0.000 0.280 180 T C -0.951 173.770 174.700 0.035 0.000 0.987 180 T CA -0.567 61.548 62.100 0.026 0.000 0.993 180 T CB 1.400 70.269 68.868 0.001 0.000 0.939 180 T HN 0.122 nan 8.240 nan 0.000 0.449 181 Q N 1.560 121.401 119.800 0.068 0.000 2.266 181 Q HA 0.728 5.069 4.340 0.002 0.000 0.261 181 Q C -1.130 174.947 176.000 0.128 0.000 0.985 181 Q CA -0.903 54.953 55.803 0.087 0.000 0.873 181 Q CB 2.199 30.990 28.738 0.088 0.000 1.306 181 Q HN 0.398 nan 8.270 nan 0.000 0.447 182 V N 0.819 120.839 119.914 0.178 0.000 2.638 182 V HA 0.702 4.823 4.120 0.002 0.000 0.306 182 V C -0.100 176.232 176.094 0.396 0.000 1.052 182 V CA -0.797 61.663 62.300 0.266 0.000 0.885 182 V CB 1.864 33.869 31.823 0.303 0.000 0.999 182 V HN 0.867 nan 8.190 nan 0.000 0.424 183 G N 3.198 112.124 108.800 0.210 0.000 2.453 183 G HA2 0.742 4.703 3.960 0.002 0.000 0.323 183 G HA3 0.742 4.703 3.960 0.002 0.000 0.323 183 G C -1.519 173.237 174.900 -0.241 0.000 1.198 183 G CA -0.631 44.508 45.100 0.064 0.000 0.959 183 G HN 0.628 nan 8.290 nan 0.000 0.482 184 L N 1.896 122.703 121.223 -0.695 0.000 2.406 184 L HA 0.591 4.932 4.340 0.002 0.000 0.272 184 L C -1.427 175.232 176.870 -0.351 0.000 0.980 184 L CA -0.760 53.708 54.840 -0.621 0.000 0.831 184 L CB 1.675 43.092 42.059 -1.070 0.000 1.253 184 L HN 0.308 nan 8.230 nan 0.000 0.406 185 I N 3.802 124.284 120.570 -0.146 0.000 2.474 185 I HA 0.424 4.595 4.170 0.002 0.000 0.294 185 I C -0.274 175.844 176.117 0.001 0.000 1.005 185 I CA -0.172 61.099 61.300 -0.047 0.000 1.113 185 I CB 2.125 40.164 38.000 0.065 0.000 1.289 185 I HN 0.528 nan 8.210 nan 0.000 0.436 186 Q N 5.055 124.844 119.800 -0.020 0.000 2.365 186 Q HA 0.648 4.989 4.340 0.002 0.000 0.269 186 Q C -1.651 174.364 176.000 0.026 0.000 1.061 186 Q CA -0.877 54.916 55.803 -0.016 0.000 0.816 186 Q CB 3.077 31.766 28.738 -0.082 0.000 1.325 186 Q HN 0.611 nan 8.270 nan 0.000 0.446 187 Y N -0.904 119.370 120.300 -0.044 0.000 2.615 187 Y HA 0.909 5.460 4.550 0.002 0.000 0.341 187 Y C -0.943 174.945 175.900 -0.020 0.000 1.089 187 Y CA -0.620 57.451 58.100 -0.048 0.000 1.049 187 Y CB 1.045 39.479 38.460 -0.044 0.000 1.296 187 Y HN 0.665 nan 8.280 nan 0.000 0.470 188 A N 1.039 123.969 122.820 0.184 0.000 2.032 188 A HA 0.229 4.551 4.320 0.002 0.000 0.169 188 A C 0.553 178.230 177.584 0.155 0.000 1.369 188 A CA -0.013 52.096 52.037 0.120 0.000 2.498 188 A CB -0.533 18.476 19.000 0.016 0.000 2.850 188 A HN 0.783 nan 8.150 nan 0.000 1.174 189 N N 0.759 119.497 118.700 0.063 0.000 2.244 189 N HA -0.056 4.686 4.740 0.002 0.000 0.183 189 N C -0.485 175.047 175.510 0.037 0.000 1.016 189 N CA 1.050 54.118 53.050 0.030 0.000 0.866 189 N CB -0.060 38.423 38.487 -0.007 0.000 0.980 189 N HN 0.484 nan 8.380 nan 0.000 0.430 190 N N -0.038 118.684 118.700 0.037 0.000 2.416 190 N HA 0.353 5.094 4.740 0.002 0.000 0.276 190 N C -2.898 172.609 175.510 -0.005 0.000 1.261 190 N CA -0.990 52.059 53.050 -0.002 0.000 0.790 190 N CB 2.627 41.093 38.487 -0.035 0.000 1.554 190 N HN -0.092 nan 8.380 nan 0.000 0.481 191 P HA 0.403 nan 4.420 nan 0.000 0.290 191 P C -1.048 176.097 177.300 -0.259 0.000 1.275 191 P CA -0.385 62.629 63.100 -0.144 0.000 0.841 191 P CB 1.600 33.139 31.700 -0.267 0.000 1.042 192 R N 0.353 120.737 120.500 -0.194 0.000 2.725 192 R HA 0.629 4.971 4.340 0.002 0.000 0.277 192 R C -1.456 174.750 176.300 -0.156 0.000 0.987 192 R CA -1.089 54.895 56.100 -0.193 0.000 0.901 192 R CB 1.059 31.268 30.300 -0.151 0.000 1.207 192 R HN 0.096 nan 8.270 nan 0.000 0.463 193 V N 3.272 123.114 119.914 -0.120 0.000 2.406 193 V HA 0.100 4.222 4.120 0.002 0.000 0.272 193 V C 1.072 177.129 176.094 -0.063 0.000 1.043 193 V CA -0.430 61.831 62.300 -0.064 0.000 0.915 193 V CB 1.370 33.191 31.823 -0.002 0.000 0.988 193 V HN 0.752 nan 8.190 nan 0.000 0.466 194 V N 4.811 124.665 119.914 -0.100 0.000 2.500 194 V HA 0.206 4.327 4.120 0.002 0.000 0.243 194 V C 0.285 176.470 176.094 0.153 0.000 1.039 194 V CA 1.176 63.459 62.300 -0.030 0.000 1.053 194 V CB -0.338 31.419 31.823 -0.110 0.000 0.695 194 V HN 0.873 nan 8.190 nan 0.000 0.463 195 F N -1.862 118.118 119.950 0.050 0.000 2.708 195 F HA 0.620 5.148 4.527 0.002 0.000 0.309 195 F C -1.195 174.608 175.800 0.006 0.000 1.120 195 F CA -1.566 56.441 58.000 0.012 0.000 0.978 195 F CB 0.408 39.462 39.000 0.090 0.000 1.283 195 F HN -0.228 nan 8.300 nan 0.000 0.439 196 N N 1.573 120.413 118.700 0.233 0.000 2.491 196 N HA 0.484 5.225 4.740 0.002 0.000 0.279 196 N C 1.076 176.709 175.510 0.205 0.000 1.236 196 N CA -0.695 52.440 53.050 0.141 0.000 0.982 196 N CB 1.187 39.710 38.487 0.060 0.000 1.194 196 N HN 0.872 nan 8.380 nan 0.000 0.582 197 L N 0.460 121.750 121.223 0.111 0.000 2.187 197 L HA -0.130 4.212 4.340 0.002 0.000 0.213 197 L C 1.711 178.629 176.870 0.080 0.000 1.100 197 L CA 1.223 56.130 54.840 0.112 0.000 0.765 197 L CB -0.371 41.728 42.059 0.066 0.000 0.904 197 L HN 0.525 nan 8.230 nan 0.000 0.437 198 N N -1.349 117.378 118.700 0.045 0.000 2.333 198 N HA -0.114 4.627 4.740 0.002 0.000 0.178 198 N C 1.610 177.083 175.510 -0.061 0.000 1.018 198 N CA 1.015 54.066 53.050 0.002 0.000 0.882 198 N CB 0.212 38.700 38.487 0.001 0.000 0.984 198 N HN 0.234 nan 8.380 nan 0.000 0.434 199 T N 0.240 114.726 114.554 -0.114 0.000 2.570 199 T HA -0.195 4.157 4.350 0.002 0.000 0.266 199 T C 0.326 174.689 174.700 -0.562 0.000 1.071 199 T CA 1.525 63.399 62.100 -0.376 0.000 1.172 199 T CB -0.361 68.200 68.868 -0.511 0.000 0.864 199 T HN 0.195 nan 8.240 nan 0.000 0.421 200 Y N 0.585 120.814 120.300 -0.119 0.000 2.419 200 Y HA 0.404 4.955 4.550 0.002 0.000 0.328 200 Y C 1.153 176.993 175.900 -0.100 0.000 1.162 200 Y CA -1.285 56.721 58.100 -0.156 0.000 1.174 200 Y CB 1.398 39.674 38.460 -0.306 0.000 1.228 200 Y HN -0.121 nan 8.280 nan 0.000 0.473 201 K N -0.328 120.134 120.400 0.104 0.000 2.121 201 K HA 0.081 4.402 4.320 0.002 0.000 0.203 201 K C 0.513 177.123 176.600 0.017 0.000 1.041 201 K CA 0.771 57.082 56.287 0.040 0.000 0.969 201 K CB -0.191 32.327 32.500 0.029 0.000 0.799 201 K HN 0.649 nan 8.250 nan 0.000 0.456 202 T N -1.643 112.912 114.554 0.002 0.000 2.952 202 T HA 0.334 4.686 4.350 0.002 0.000 0.286 202 T C 0.912 175.570 174.700 -0.071 0.000 1.024 202 T CA -0.915 61.164 62.100 -0.033 0.000 1.029 202 T CB 1.970 70.814 68.868 -0.040 0.000 1.094 202 T HN 0.056 nan 8.240 nan 0.000 0.515 203 K N 0.238 120.593 120.400 -0.075 0.000 2.147 203 K HA -0.135 4.186 4.320 0.002 0.000 0.205 203 K C 1.953 178.476 176.600 -0.128 0.000 1.049 203 K CA 1.441 57.669 56.287 -0.099 0.000 0.936 203 K CB -0.004 32.444 32.500 -0.085 0.000 0.722 203 K HN 0.697 nan 8.250 nan 0.000 0.446 204 E N 0.950 121.080 120.200 -0.117 0.000 2.028 204 E HA -0.218 4.133 4.350 0.002 0.000 0.191 204 E C 1.731 178.215 176.600 -0.193 0.000 0.988 204 E CA 1.462 57.786 56.400 -0.127 0.000 0.799 204 E CB -0.473 29.170 29.700 -0.094 0.000 0.755 204 E HN 0.498 nan 8.360 nan 0.000 0.447 205 E N 0.577 120.643 120.200 -0.222 0.000 2.265 205 E HA -0.123 4.228 4.350 0.002 0.000 0.196 205 E C 2.044 178.204 176.600 -0.734 0.000 0.996 205 E CA 0.928 57.099 56.400 -0.382 0.000 0.832 205 E CB -0.241 29.310 29.700 -0.247 0.000 0.756 205 E HN 0.223 nan 8.360 nan 0.000 0.491 206 M N 0.292 119.572 119.600 -0.533 0.000 2.394 206 M HA -0.043 4.438 4.480 0.002 0.000 0.266 206 M C 1.664 177.759 176.300 -0.342 0.000 1.098 206 M CA 0.911 55.862 55.300 -0.582 0.000 1.149 206 M CB 0.395 32.797 32.600 -0.330 0.000 1.369 206 M HN 0.033 nan 8.290 nan 0.000 0.450 207 I N 0.068 120.500 120.570 -0.230 0.000 2.500 207 I HA -0.139 4.033 4.170 0.002 0.000 0.252 207 I C 2.242 178.279 176.117 -0.133 0.000 1.142 207 I CA 0.917 62.134 61.300 -0.137 0.000 1.451 207 I CB -1.004 36.929 38.000 -0.112 0.000 1.093 207 I HN 0.164 nan 8.210 nan 0.000 0.430 208 V N 1.298 121.099 119.914 -0.189 0.000 2.427 208 V HA -0.170 3.952 4.120 0.002 0.000 0.248 208 V C 2.759 178.763 176.094 -0.150 0.000 1.051 208 V CA 1.607 63.814 62.300 -0.154 0.000 1.048 208 V CB -1.010 30.711 31.823 -0.171 0.000 0.666 208 V HN 0.417 nan 8.190 nan 0.000 0.456 209 A N -0.672 121.985 122.820 -0.272 0.000 1.968 209 A HA -0.161 4.160 4.320 0.002 0.000 0.217 209 A C 2.386 180.005 177.584 0.059 0.000 1.169 209 A CA 2.179 54.117 52.037 -0.166 0.000 0.638 209 A CB -0.706 18.018 19.000 -0.461 0.000 0.812 209 A HN 0.463 nan 8.150 nan 0.000 0.446 210 T N 0.297 114.883 114.554 0.053 0.000 2.812 210 T HA -0.098 4.253 4.350 0.002 0.000 0.264 210 T C 2.273 177.016 174.700 0.072 0.000 1.042 210 T CA 1.798 63.978 62.100 0.134 0.000 1.140 210 T CB -0.296 68.638 68.868 0.111 0.000 0.870 210 T HN 0.759 nan 8.240 nan 0.000 0.445 211 S N 1.183 116.897 115.700 0.022 0.000 2.515 211 S HA -0.024 4.447 4.470 0.002 0.000 0.231 211 S C 1.650 176.281 174.600 0.051 0.000 0.987 211 S CA 0.592 58.803 58.200 0.018 0.000 0.936 211 S CB -0.332 62.862 63.200 -0.010 0.000 0.766 211 S HN 0.535 nan 8.310 nan 0.000 0.528 212 Q N 0.722 120.561 119.800 0.066 0.000 2.282 212 Q HA 0.226 4.567 4.340 0.002 0.000 0.206 212 Q C 0.239 176.321 176.000 0.137 0.000 0.878 212 Q CA -0.060 55.795 55.803 0.087 0.000 0.944 212 Q CB 0.511 29.286 28.738 0.063 0.000 1.100 212 Q HN 0.447 nan 8.270 nan 0.000 0.509 213 T N 1.063 115.722 114.554 0.175 0.000 2.919 213 T HA 0.201 4.553 4.350 0.002 0.000 0.302 213 T C 0.091 174.991 174.700 0.333 0.000 1.031 213 T CA -0.217 62.018 62.100 0.225 0.000 1.127 213 T CB 0.614 69.626 68.868 0.240 0.000 0.952 213 T HN 0.270 nan 8.240 nan 0.000 0.540 214 S N 3.829 119.658 115.700 0.216 0.000 2.648 214 S HA 0.470 4.942 4.470 0.002 0.000 0.305 214 S C -0.521 173.925 174.600 -0.257 0.000 1.094 214 S CA -1.017 57.234 58.200 0.086 0.000 0.983 214 S CB 1.538 64.806 63.200 0.113 0.000 1.101 214 S HN 0.808 nan 8.310 nan 0.000 0.514 215 Q N 0.545 119.889 119.800 -0.761 0.000 2.377 215 Q HA 0.287 4.628 4.340 0.002 0.000 0.249 215 Q C -0.499 175.324 176.000 -0.296 0.000 1.005 215 Q CA -0.467 54.713 55.803 -1.039 0.000 0.912 215 Q CB 0.273 28.108 28.738 -1.505 0.000 1.223 215 Q HN 0.896 nan 8.270 nan 0.000 0.459 216 Y N 3.145 123.216 120.300 -0.381 0.000 2.439 216 Y HA 0.007 4.558 4.550 0.001 0.000 0.292 216 Y C 1.477 177.257 175.900 -0.200 0.000 1.130 216 Y CA 0.086 58.049 58.100 -0.229 0.000 1.254 216 Y CB 0.537 38.904 38.460 -0.155 0.000 1.000 216 Y HN 0.976 nan 8.280 nan 0.000 0.554 217 G N 0.073 108.823 108.800 -0.083 0.000 2.741 217 G HA2 0.132 4.093 3.960 0.002 0.000 0.222 217 G HA3 0.132 4.093 3.960 0.002 0.000 0.222 217 G C -0.250 174.627 174.900 -0.039 0.000 1.364 217 G CA -0.505 44.546 45.100 -0.082 0.000 0.866 217 G HN 0.921 nan 8.290 nan 0.000 0.555 218 G N -1.443 107.338 108.800 -0.031 0.000 2.322 218 G HA2 0.571 4.532 3.960 0.002 0.000 0.289 218 G HA3 0.571 4.532 3.960 0.002 0.000 0.289 218 G C -0.161 174.733 174.900 -0.009 0.000 1.687 218 G CA 0.602 45.692 45.100 -0.017 0.000 0.944 218 G HN 1.818 nan 8.290 nan 0.000 0.718 219 D N 0.055 120.440 120.400 -0.025 0.000 2.328 219 D HA 0.177 4.819 4.640 0.002 0.000 0.226 219 D C 0.790 177.039 176.300 -0.085 0.000 1.066 219 D CA 0.247 54.231 54.000 -0.026 0.000 0.861 219 D CB 0.322 41.102 40.800 -0.034 0.000 0.912 219 D HN 0.406 nan 8.370 nan 0.000 0.521 220 L N -0.878 120.283 121.223 -0.103 0.000 2.424 220 L HA 0.438 4.779 4.340 0.002 0.000 0.258 220 L C -0.799 176.116 176.870 0.074 0.000 0.995 220 L CA -0.738 53.926 54.840 -0.292 0.000 0.821 220 L CB 2.715 44.574 42.059 -0.332 0.000 1.383 220 L HN -0.312 nan 8.230 nan 0.000 0.410 221 T N 0.125 114.927 114.554 0.414 0.000 3.060 221 T HA 0.264 4.616 4.350 0.002 0.000 0.367 221 T C -0.211 174.704 174.700 0.359 0.000 1.229 221 T CA -0.388 61.949 62.100 0.396 0.000 1.104 221 T CB -0.130 68.942 68.868 0.341 0.000 1.083 221 T HN 0.450 nan 8.240 nan 0.000 0.524 222 N N 1.873 120.728 118.700 0.259 0.000 3.188 222 N HA 0.123 4.864 4.740 0.002 0.000 0.279 222 N C 1.259 176.708 175.510 -0.102 0.000 1.213 222 N CA -0.297 52.830 53.050 0.127 0.000 1.138 222 N CB 0.553 39.092 38.487 0.086 0.000 1.417 222 N HN 0.336 nan 8.380 nan 0.000 0.526 223 T N 0.051 114.498 114.554 -0.178 0.000 2.684 223 T HA -0.152 4.199 4.350 0.002 0.000 0.267 223 T C 1.203 175.466 174.700 -0.728 0.000 1.036 223 T CA 1.460 63.147 62.100 -0.688 0.000 1.148 223 T CB -0.195 68.334 68.868 -0.565 0.000 0.863 223 T HN 0.397 nan 8.240 nan 0.000 0.436 224 F N 1.063 120.937 119.950 -0.128 0.000 2.407 224 F HA 0.181 4.709 4.527 0.002 0.000 0.299 224 F C 2.573 178.336 175.800 -0.061 0.000 1.097 224 F CA 0.434 58.387 58.000 -0.077 0.000 1.422 224 F CB -0.726 38.259 39.000 -0.026 0.000 1.067 224 F HN 0.209 nan 8.300 nan 0.000 0.539 225 G N -0.125 108.703 108.800 0.047 0.000 2.408 225 G HA2 -0.141 3.820 3.960 0.002 0.000 0.217 225 G HA3 -0.141 3.820 3.960 0.002 0.000 0.217 225 G C 1.898 176.807 174.900 0.015 0.000 1.150 225 G CA 0.756 45.887 45.100 0.051 0.000 0.776 225 G HN 0.408 nan 8.290 nan 0.000 0.542 226 A N 0.775 123.499 122.820 -0.160 0.000 1.898 226 A HA 0.101 4.423 4.320 0.002 0.000 0.216 226 A C 2.385 179.953 177.584 -0.026 0.000 1.181 226 A CA 1.120 53.060 52.037 -0.161 0.000 0.620 226 A CB -0.343 18.302 19.000 -0.591 0.000 0.819 226 A HN 0.352 nan 8.150 nan 0.000 0.442 227 I N -0.564 119.935 120.570 -0.120 0.000 2.179 227 I HA -0.324 3.847 4.170 0.002 0.000 0.242 227 I C 2.826 178.995 176.117 0.086 0.000 1.088 227 I CA 1.907 63.200 61.300 -0.012 0.000 1.357 227 I CB -0.365 37.612 38.000 -0.037 0.000 1.051 227 I HN 0.544 nan 8.210 nan 0.000 0.409 228 Q N 0.264 120.127 119.800 0.105 0.000 2.135 228 Q HA -0.288 4.053 4.340 0.002 0.000 0.204 228 Q C 2.278 178.371 176.000 0.155 0.000 0.981 228 Q CA 1.949 57.827 55.803 0.124 0.000 0.856 228 Q CB -0.255 28.561 28.738 0.130 0.000 0.902 228 Q HN 0.595 nan 8.270 nan 0.000 0.425 229 Y N 0.024 120.386 120.300 0.103 0.000 2.163 229 Y HA -0.110 4.441 4.550 0.001 0.000 0.288 229 Y C 2.073 178.103 175.900 0.216 0.000 1.136 229 Y CA 1.609 59.819 58.100 0.184 0.000 1.147 229 Y CB -0.604 37.911 38.460 0.093 0.000 0.987 229 Y HN 0.183 nan 8.280 nan 0.000 0.509 230 A N 1.162 124.030 122.820 0.079 0.000 1.940 230 A HA -0.228 4.093 4.320 0.002 0.000 0.219 230 A C 2.417 180.040 177.584 0.065 0.000 1.176 230 A CA 1.886 53.922 52.037 -0.001 0.000 0.631 230 A CB -0.908 18.162 19.000 0.116 0.000 0.814 230 A HN 0.601 nan 8.150 nan 0.000 0.446 231 R N -0.307 120.269 120.500 0.128 0.000 2.081 231 R HA -0.125 4.216 4.340 0.002 0.000 0.235 231 R C 2.127 178.447 176.300 0.033 0.000 1.131 231 R CA 1.885 58.074 56.100 0.148 0.000 0.960 231 R CB -0.272 30.071 30.300 0.071 0.000 0.856 231 R HN 0.475 nan 8.270 nan 0.000 0.436 232 K N -1.227 119.110 120.400 -0.105 0.000 2.103 232 K HA -0.117 4.204 4.320 0.002 0.000 0.204 232 K C 1.065 177.294 176.600 -0.619 0.000 1.052 232 K CA 1.455 57.525 56.287 -0.361 0.000 0.945 232 K CB 0.189 32.431 32.500 -0.429 0.000 0.722 232 K HN 0.279 nan 8.250 nan 0.000 0.443 233 Y N -2.136 117.971 120.300 -0.322 0.000 2.572 233 Y HA 0.278 4.829 4.550 0.002 0.000 0.274 233 Y C 1.768 177.520 175.900 -0.246 0.000 1.135 233 Y CA 0.007 57.923 58.100 -0.308 0.000 1.230 233 Y CB -0.114 38.061 38.460 -0.475 0.000 1.293 233 Y HN -0.086 nan 8.280 nan 0.000 0.501 234 A N -0.095 122.613 122.820 -0.186 0.000 2.084 234 A HA -0.202 4.120 4.320 0.002 0.000 0.221 234 A C 0.981 178.340 177.584 -0.376 0.000 1.161 234 A CA 1.853 53.719 52.037 -0.284 0.000 0.653 234 A CB -1.034 17.709 19.000 -0.429 0.000 0.802 234 A HN 0.620 nan 8.150 nan 0.000 0.457 235 Y N 0.142 120.435 120.300 -0.013 0.000 2.531 235 Y HA 0.203 4.754 4.550 0.002 0.000 0.249 235 Y C 1.399 177.294 175.900 -0.008 0.000 1.168 235 Y CA -0.143 57.958 58.100 0.002 0.000 1.226 235 Y CB -0.169 38.290 38.460 -0.003 0.000 1.177 235 Y HN 0.300 nan 8.280 nan 0.000 0.527 236 S N 0.354 116.108 115.700 0.089 0.000 2.576 236 S HA 0.282 4.754 4.470 0.002 0.000 0.272 236 S C 1.677 176.310 174.600 0.055 0.000 1.352 236 S CA -0.115 58.116 58.200 0.051 0.000 1.021 236 S CB 1.505 64.721 63.200 0.027 0.000 0.887 236 S HN 0.353 nan 8.310 nan 0.000 0.542 237 A N 2.355 125.201 122.820 0.042 0.000 1.908 237 A HA 0.077 4.398 4.320 0.002 0.000 0.218 237 A C 2.442 180.050 177.584 0.040 0.000 1.181 237 A CA 1.945 54.005 52.037 0.040 0.000 0.627 237 A CB -1.720 17.298 19.000 0.030 0.000 0.818 237 A HN 1.445 nan 8.150 nan 0.000 0.445 238 A N -0.746 122.101 122.820 0.044 0.000 1.978 238 A HA -0.060 4.261 4.320 0.002 0.000 0.220 238 A C 2.260 179.871 177.584 0.044 0.000 1.170 238 A CA 1.969 54.033 52.037 0.046 0.000 0.636 238 A CB -0.641 18.395 19.000 0.061 0.000 0.810 238 A HN 0.449 nan 8.150 nan 0.000 0.448 239 S N -1.879 113.849 115.700 0.047 0.000 2.603 239 S HA 0.358 4.829 4.470 0.002 0.000 0.220 239 S C 1.294 175.913 174.600 0.031 0.000 0.967 239 S CA 0.834 59.057 58.200 0.037 0.000 0.920 239 S CB 0.170 63.386 63.200 0.027 0.000 0.773 239 S HN 1.609 nan 8.310 nan 0.000 0.529 240 G N 1.032 109.854 108.800 0.037 0.000 2.148 240 G HA2 -0.120 3.841 3.960 0.002 0.000 0.203 240 G HA3 -0.120 3.841 3.960 0.002 0.000 0.203 240 G C 0.231 175.164 174.900 0.055 0.000 0.993 240 G CA -0.488 44.636 45.100 0.039 0.000 0.661 240 G HN 0.746 nan 8.290 nan 0.000 0.518 241 G N 0.045 108.886 108.800 0.068 0.000 2.406 241 G HA2 0.551 4.513 3.960 0.002 0.000 0.251 241 G HA3 0.551 4.513 3.960 0.002 0.000 0.251 241 G C 0.227 175.175 174.900 0.079 0.000 1.271 241 G CA -0.229 44.932 45.100 0.101 0.000 0.859 241 G HN 0.539 nan 8.290 nan 0.000 0.540 242 R N 0.400 120.950 120.500 0.082 0.000 2.536 242 R HA 0.351 4.692 4.340 0.002 0.000 0.279 242 R C 1.790 178.121 176.300 0.051 0.000 1.001 242 R CA -0.736 55.400 56.100 0.059 0.000 1.027 242 R CB 1.508 31.841 30.300 0.055 0.000 1.096 242 R HN 0.763 nan 8.270 nan 0.000 0.502 243 R N 0.344 120.866 120.500 0.037 0.000 2.082 243 R HA -0.149 4.192 4.340 0.002 0.000 0.234 243 R C 1.292 177.606 176.300 0.024 0.000 1.136 243 R CA 2.164 58.280 56.100 0.027 0.000 0.935 243 R CB -0.595 29.717 30.300 0.020 0.000 0.842 243 R HN 0.622 nan 8.270 nan 0.000 0.430 244 S N 0.503 116.218 115.700 0.026 0.000 2.527 244 S HA 0.282 4.753 4.470 0.002 0.000 0.222 244 S C 0.996 175.614 174.600 0.030 0.000 0.985 244 S CA -0.184 58.030 58.200 0.024 0.000 0.921 244 S CB 0.077 63.290 63.200 0.023 0.000 0.772 244 S HN 0.551 nan 8.310 nan 0.000 0.529 245 A N 1.844 124.689 122.820 0.041 0.000 2.445 245 A HA 0.476 4.798 4.320 0.002 0.000 0.242 245 A C 0.467 178.078 177.584 0.046 0.000 1.075 245 A CA -0.075 51.995 52.037 0.054 0.000 0.777 245 A CB -0.132 18.915 19.000 0.078 0.000 1.013 245 A HN 0.320 nan 8.150 nan 0.000 0.493 246 T N 2.978 117.565 114.554 0.055 0.000 2.832 246 T HA 0.260 4.611 4.350 0.002 0.000 0.296 246 T C 0.146 174.879 174.700 0.055 0.000 0.968 246 T CA 0.030 62.157 62.100 0.044 0.000 1.107 246 T CB 0.272 69.179 68.868 0.064 0.000 0.916 246 T HN 0.546 nan 8.240 nan 0.000 0.517 247 K N 2.665 123.053 120.400 -0.020 0.000 2.258 247 K HA 0.548 4.869 4.320 0.002 0.000 0.284 247 K C -0.840 175.763 176.600 0.005 0.000 1.051 247 K CA -0.549 55.683 56.287 -0.092 0.000 0.923 247 K CB 1.108 33.339 32.500 -0.449 0.000 1.046 247 K HN 0.268 nan 8.250 nan 0.000 0.474 248 V N 4.133 124.161 119.914 0.190 0.000 2.735 248 V HA 0.451 4.572 4.120 0.002 0.000 0.310 248 V C -0.583 175.727 176.094 0.360 0.000 1.061 248 V CA -0.941 61.518 62.300 0.265 0.000 0.913 248 V CB 1.911 33.933 31.823 0.333 0.000 1.005 248 V HN 0.798 nan 8.190 nan 0.000 0.428 249 M N 4.316 124.100 119.600 0.307 0.000 2.326 249 M HA 0.708 5.189 4.480 0.002 0.000 0.306 249 M C -1.984 174.452 176.300 0.228 0.000 1.054 249 M CA -0.576 54.891 55.300 0.279 0.000 0.922 249 M CB 2.009 34.758 32.600 0.247 0.000 1.632 249 M HN 0.457 nan 8.290 nan 0.000 0.436 250 V N 5.610 125.602 119.914 0.130 0.000 2.326 250 V HA 0.374 4.495 4.120 0.002 0.000 0.281 250 V C -0.558 175.542 176.094 0.011 0.000 1.015 250 V CA -0.729 61.597 62.300 0.043 0.000 0.823 250 V CB 1.385 33.086 31.823 -0.204 0.000 1.009 250 V HN 0.663 nan 8.190 nan 0.000 0.436 251 V N 5.940 125.864 119.914 0.018 0.000 2.364 251 V HA 0.372 4.493 4.120 0.002 0.000 0.272 251 V C 0.042 176.092 176.094 -0.073 0.000 1.036 251 V CA -0.485 61.818 62.300 0.005 0.000 0.880 251 V CB 1.609 33.436 31.823 0.006 0.000 0.991 251 V HN 0.593 nan 8.190 nan 0.000 0.460 252 V N 4.764 124.635 119.914 -0.071 0.000 2.328 252 V HA 0.715 4.836 4.120 0.002 0.000 0.278 252 V C 0.146 176.187 176.094 -0.089 0.000 1.021 252 V CA 0.037 62.228 62.300 -0.183 0.000 0.838 252 V CB 1.210 32.888 31.823 -0.241 0.000 0.999 252 V HN 1.007 nan 8.190 nan 0.000 0.447 253 T N 1.765 116.270 114.554 -0.081 0.000 2.749 253 T HA 0.308 4.659 4.350 0.002 0.000 0.310 253 T C -0.382 174.315 174.700 -0.005 0.000 1.496 253 T CA -0.113 61.978 62.100 -0.015 0.000 1.006 253 T CB 1.982 70.893 68.868 0.071 0.000 1.457 253 T HN 0.733 nan 8.240 nan 0.000 0.497 254 D N 0.036 120.453 120.400 0.028 0.000 2.339 254 D HA 0.278 4.920 4.640 0.002 0.000 0.217 254 D C 1.486 177.821 176.300 0.058 0.000 1.050 254 D CA 0.791 54.819 54.000 0.047 0.000 0.856 254 D CB -0.397 40.440 40.800 0.061 0.000 0.922 254 D HN 1.232 nan 8.370 nan 0.000 0.518 255 G N 0.632 109.467 108.800 0.058 0.000 2.155 255 G HA2 -0.348 3.613 3.960 0.002 0.000 0.257 255 G HA3 -0.348 3.613 3.960 0.002 0.000 0.257 255 G C 0.083 175.020 174.900 0.061 0.000 0.983 255 G CA 0.265 45.405 45.100 0.067 0.000 0.676 255 G HN 0.530 nan 8.290 nan 0.000 0.528 256 E N 1.174 121.403 120.200 0.048 0.000 2.373 256 E HA 0.491 4.842 4.350 0.002 0.000 0.233 256 E C 0.825 177.421 176.600 -0.006 0.000 1.035 256 E CA 0.184 56.591 56.400 0.012 0.000 0.930 256 E CB -0.052 29.648 29.700 -0.000 0.000 1.278 256 E HN 0.498 nan 8.360 nan 0.000 0.452 257 S N 1.459 117.178 115.700 0.032 0.000 2.693 257 S HA 0.257 4.729 4.470 0.002 0.000 0.276 257 S C 0.479 175.061 174.600 -0.031 0.000 1.192 257 S CA -0.470 57.777 58.200 0.079 0.000 0.994 257 S CB 1.139 64.445 63.200 0.177 0.000 1.012 257 S HN 0.537 nan 8.310 nan 0.000 0.550 258 H N -0.401 118.746 119.070 0.130 0.000 2.729 258 H HA 0.198 4.755 4.556 0.002 0.000 0.263 258 H C 0.026 175.421 175.328 0.112 0.000 0.961 258 H CA 0.727 56.837 56.048 0.102 0.000 1.217 258 H CB 0.220 30.031 29.762 0.081 0.000 1.447 258 H HN 0.761 nan 8.280 nan 0.000 0.496 259 D N -0.479 120.082 120.400 0.269 0.000 2.755 259 D HA 0.101 4.742 4.640 0.002 0.000 0.257 259 D C 1.661 178.100 176.300 0.230 0.000 1.291 259 D CA -0.127 54.008 54.000 0.225 0.000 0.836 259 D CB -0.225 40.705 40.800 0.217 0.000 1.059 259 D HN 0.257 nan 8.370 nan 0.000 0.486 260 G N 0.445 109.355 108.800 0.183 0.000 2.535 260 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 260 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 260 G C 1.471 176.226 174.900 -0.242 0.000 1.122 260 G CA 0.855 45.942 45.100 -0.021 0.000 0.769 260 G HN 0.432 nan 8.290 nan 0.000 0.549 261 S N 0.059 115.691 115.700 -0.113 0.000 2.474 261 S HA 0.009 4.480 4.470 0.002 0.000 0.235 261 S C 2.076 176.571 174.600 -0.174 0.000 0.997 261 S CA 0.862 58.992 58.200 -0.117 0.000 0.949 261 S CB -0.246 62.927 63.200 -0.046 0.000 0.766 261 S HN 0.378 nan 8.310 nan 0.000 0.517 262 M N 0.701 120.158 119.600 -0.238 0.000 2.495 262 M HA 0.311 4.793 4.480 0.002 0.000 0.237 262 M C 1.815 177.862 176.300 -0.423 0.000 1.131 262 M CA 0.007 55.172 55.300 -0.225 0.000 1.032 262 M CB -0.305 32.251 32.600 -0.073 0.000 1.513 262 M HN 0.330 nan 8.290 nan 0.000 0.488 263 L N 1.209 121.940 121.223 -0.820 0.000 1.987 263 L HA -0.355 3.986 4.340 0.002 0.000 0.230 263 L C 2.495 179.167 176.870 -0.330 0.000 1.089 263 L CA 2.027 56.322 54.840 -0.908 0.000 0.802 263 L CB -0.322 41.313 42.059 -0.707 0.000 0.905 263 L HN 0.207 nan 8.230 nan 0.000 0.441 264 K N -0.050 120.218 120.400 -0.220 0.000 2.034 264 K HA -0.240 4.081 4.320 0.002 0.000 0.214 264 K C 1.875 178.435 176.600 -0.067 0.000 1.051 264 K CA 2.171 58.392 56.287 -0.110 0.000 0.931 264 K CB -0.678 31.769 32.500 -0.089 0.000 0.715 264 K HN 0.561 nan 8.250 nan 0.000 0.446 265 A N -0.231 122.546 122.820 -0.071 0.000 1.902 265 A HA -0.102 4.220 4.320 0.002 0.000 0.217 265 A C 2.367 179.951 177.584 0.001 0.000 1.181 265 A CA 1.910 53.930 52.037 -0.028 0.000 0.623 265 A CB -0.682 18.300 19.000 -0.029 0.000 0.818 265 A HN 0.157 nan 8.150 nan 0.000 0.443 266 V N 0.394 120.310 119.914 0.003 0.000 2.379 266 V HA -0.174 3.948 4.120 0.002 0.000 0.245 266 V C 2.393 178.529 176.094 0.071 0.000 1.044 266 V CA 1.456 63.797 62.300 0.067 0.000 1.036 266 V CB -0.575 31.345 31.823 0.161 0.000 0.664 266 V HN 0.489 nan 8.190 nan 0.000 0.453 267 I N 0.076 120.680 120.570 0.056 0.000 2.286 267 I HA -0.194 3.978 4.170 0.002 0.000 0.248 267 I C 2.334 178.454 176.117 0.005 0.000 1.115 267 I CA 1.486 62.811 61.300 0.042 0.000 1.392 267 I CB -1.247 36.771 38.000 0.030 0.000 1.065 267 I HN 0.353 nan 8.210 nan 0.000 0.418 268 D N 0.635 121.043 120.400 0.012 0.000 2.097 268 D HA -0.192 4.450 4.640 0.002 0.000 0.195 268 D C 2.240 178.596 176.300 0.093 0.000 0.989 268 D CA 1.202 55.222 54.000 0.034 0.000 0.827 268 D CB 0.041 40.886 40.800 0.074 0.000 0.966 268 D HN 0.456 nan 8.370 nan 0.000 0.456 269 Q N -0.210 119.645 119.800 0.092 0.000 2.061 269 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 269 Q C 2.639 178.669 176.000 0.050 0.000 0.984 269 Q CA 1.191 57.051 55.803 0.096 0.000 0.846 269 Q CB -0.217 28.553 28.738 0.053 0.000 0.902 269 Q HN 0.344 nan 8.270 nan 0.000 0.421 270 C N 1.076 120.386 119.300 0.016 0.000 2.413 270 C HA -0.123 4.338 4.460 0.002 0.000 0.276 270 C C 2.339 177.287 174.990 -0.069 0.000 1.248 270 C CA 0.650 59.655 59.018 -0.022 0.000 1.742 270 C CB -1.162 26.575 27.740 -0.006 0.000 2.017 270 C HN 0.529 nan 8.230 nan 0.000 0.481 271 N N 0.199 118.836 118.700 -0.105 0.000 2.120 271 N HA -0.108 4.634 4.740 0.002 0.000 0.188 271 N C 1.506 176.868 175.510 -0.246 0.000 1.024 271 N CA 1.232 54.160 53.050 -0.204 0.000 0.852 271 N CB -0.671 37.644 38.487 -0.286 0.000 1.003 271 N HN 0.641 nan 8.380 nan 0.000 0.424 272 H N 0.254 119.294 119.070 -0.050 0.000 2.495 272 H HA 0.014 4.571 4.556 0.002 0.000 0.287 272 H C 0.463 175.756 175.328 -0.059 0.000 1.033 272 H CA 0.747 56.766 56.048 -0.048 0.000 1.307 272 H CB 0.167 29.905 29.762 -0.040 0.000 1.401 272 H HN 0.194 nan 8.280 nan 0.000 0.555 273 D N 0.560 120.967 120.400 0.010 0.000 2.340 273 D HA -0.033 4.608 4.640 0.002 0.000 0.220 273 D C 0.175 176.420 176.300 -0.093 0.000 1.039 273 D CA 0.031 54.002 54.000 -0.048 0.000 0.866 273 D CB -0.102 40.647 40.800 -0.085 0.000 0.913 273 D HN 0.215 nan 8.370 nan 0.000 0.523 274 N N 0.596 119.243 118.700 -0.089 0.000 2.738 274 N HA -0.201 4.540 4.740 0.002 0.000 0.249 274 N C -0.616 174.820 175.510 -0.123 0.000 1.047 274 N CA 0.477 53.467 53.050 -0.100 0.000 0.707 274 N CB -1.439 37.005 38.487 -0.072 0.000 0.937 274 N HN 0.392 nan 8.380 nan 0.000 0.545 275 I N 1.216 121.703 120.570 -0.140 0.000 2.312 275 I HA 0.169 4.341 4.170 0.002 0.000 0.290 275 I C 0.619 176.671 176.117 -0.109 0.000 1.008 275 I CA -0.716 60.495 61.300 -0.149 0.000 1.226 275 I CB 0.988 38.885 38.000 -0.172 0.000 1.371 275 I HN -0.107 nan 8.210 nan 0.000 0.468 276 L N 7.256 128.434 121.223 -0.076 0.000 2.367 276 L HA 0.332 4.674 4.340 0.002 0.000 0.275 276 L C 0.305 177.142 176.870 -0.056 0.000 1.129 276 L CA 0.264 55.024 54.840 -0.133 0.000 0.839 276 L CB 0.299 42.333 42.059 -0.042 0.000 1.133 276 L HN 0.592 nan 8.230 nan 0.000 0.453 277 R N 3.302 123.682 120.500 -0.201 0.000 2.534 277 R HA 0.541 4.882 4.340 0.002 0.000 0.301 277 R C -1.190 175.080 176.300 -0.051 0.000 0.961 277 R CA -0.559 55.520 56.100 -0.035 0.000 0.871 277 R CB 1.729 32.008 30.300 -0.034 0.000 1.170 277 R HN 0.217 nan 8.270 nan 0.000 0.446 278 F N 0.297 120.297 119.950 0.083 0.000 2.422 278 F HA 0.501 5.029 4.527 0.002 0.000 0.333 278 F C 1.028 176.813 175.800 -0.025 0.000 1.095 278 F CA -0.499 57.561 58.000 0.101 0.000 1.038 278 F CB 2.145 41.183 39.000 0.064 0.000 1.156 278 F HN 0.554 nan 8.300 nan 0.000 0.483 279 G N 4.428 113.297 108.800 0.115 0.000 2.437 279 G HA2 0.578 4.539 3.960 0.002 0.000 0.315 279 G HA3 0.578 4.539 3.960 0.002 0.000 0.315 279 G C -1.117 173.632 174.900 -0.251 0.000 1.210 279 G CA -0.440 44.679 45.100 0.032 0.000 0.943 279 G HN 0.373 nan 8.290 nan 0.000 0.471 280 I N 2.682 123.026 120.570 -0.376 0.000 2.330 280 I HA 0.345 4.517 4.170 0.002 0.000 0.286 280 I C 0.700 176.547 176.117 -0.449 0.000 1.025 280 I CA -1.359 59.536 61.300 -0.675 0.000 1.197 280 I CB 0.907 38.361 38.000 -0.911 0.000 1.358 280 I HN 0.494 nan 8.210 nan 0.000 0.467 281 A N 6.957 129.518 122.820 -0.430 0.000 2.347 281 A HA 0.435 4.756 4.320 0.002 0.000 0.287 281 A C 0.188 177.685 177.584 -0.145 0.000 1.199 281 A CA -0.316 51.606 52.037 -0.192 0.000 0.851 281 A CB 0.169 19.120 19.000 -0.081 0.000 1.118 281 A HN 0.477 nan 8.150 nan 0.000 0.525 282 V N 5.666 125.531 119.914 -0.082 0.000 2.267 282 V HA 0.329 4.451 4.120 0.002 0.000 0.254 282 V C -0.077 176.057 176.094 0.067 0.000 1.144 282 V CA 0.461 62.751 62.300 -0.016 0.000 0.992 282 V CB -1.318 30.493 31.823 -0.020 0.000 1.199 282 V HN 0.706 nan 8.190 nan 0.000 0.493 283 L N 2.488 123.761 121.223 0.085 0.000 2.465 283 L HA 0.886 5.227 4.340 0.002 0.000 0.257 283 L C 0.795 177.703 176.870 0.063 0.000 0.988 283 L CA -0.311 54.587 54.840 0.097 0.000 0.827 283 L CB 2.205 44.307 42.059 0.072 0.000 1.397 283 L HN 0.500 nan 8.230 nan 0.000 0.410 284 G N -0.273 108.550 108.800 0.038 0.000 2.380 284 G HA2 -0.252 3.710 3.960 0.002 0.000 0.197 284 G HA3 -0.252 3.710 3.960 0.002 0.000 0.197 284 G C 0.267 175.060 174.900 -0.177 0.000 1.001 284 G CA 0.098 45.128 45.100 -0.117 0.000 0.668 284 G HN 0.573 nan 8.290 nan 0.000 0.483 285 Y N 0.858 121.213 120.300 0.091 0.000 2.503 285 Y HA 0.534 5.085 4.550 0.002 0.000 0.277 285 Y C 1.596 177.567 175.900 0.118 0.000 1.102 285 Y CA 0.108 58.287 58.100 0.132 0.000 1.261 285 Y CB 0.356 38.944 38.460 0.214 0.000 1.096 285 Y HN 0.133 nan 8.280 nan 0.000 0.546 286 L N 1.291 122.659 121.223 0.242 0.000 2.312 286 L HA 0.238 4.579 4.340 0.002 0.000 0.281 286 L C -0.028 176.883 176.870 0.070 0.000 1.070 286 L CA -0.593 54.317 54.840 0.117 0.000 0.805 286 L CB 0.633 42.748 42.059 0.094 0.000 1.174 286 L HN 0.128 nan 8.230 nan 0.000 0.434 287 N N 3.975 122.699 118.700 0.040 0.000 2.411 287 N HA 0.268 5.009 4.740 0.002 0.000 0.259 287 N C -0.757 174.766 175.510 0.021 0.000 1.103 287 N CA 0.008 53.074 53.050 0.026 0.000 0.954 287 N CB 0.732 39.229 38.487 0.018 0.000 1.085 287 N HN 0.619 nan 8.380 nan 0.000 0.485 288 R N 1.964 122.477 120.500 0.022 0.000 2.888 288 R HA 0.401 4.743 4.340 0.002 0.000 0.264 288 R C 0.448 176.758 176.300 0.016 0.000 1.045 288 R CA -0.877 55.234 56.100 0.019 0.000 0.962 288 R CB 0.952 31.267 30.300 0.025 0.000 1.210 288 R HN 0.517 nan 8.270 nan 0.000 0.479 289 N N 0.044 118.752 118.700 0.013 0.000 2.216 289 N HA -0.030 4.711 4.740 0.002 0.000 0.258 289 N C 0.701 176.218 175.510 0.012 0.000 1.262 289 N CA 0.709 53.766 53.050 0.011 0.000 0.907 289 N CB 0.006 38.499 38.487 0.009 0.000 0.977 289 N HN 0.649 nan 8.380 nan 0.000 0.436 290 A N -0.718 122.108 122.820 0.010 0.000 2.026 290 A HA 0.124 4.445 4.320 0.002 0.000 0.198 290 A C 1.884 179.474 177.584 0.010 0.000 1.390 290 A CA 0.073 52.116 52.037 0.011 0.000 0.915 290 A CB -0.481 18.524 19.000 0.008 0.000 0.974 290 A HN 0.353 nan 8.150 nan 0.000 0.477 291 L N 0.157 121.385 121.223 0.008 0.000 2.156 291 L HA -0.020 4.321 4.340 0.002 0.000 0.208 291 L C 1.224 178.099 176.870 0.008 0.000 1.095 291 L CA 2.194 57.038 54.840 0.006 0.000 0.770 291 L CB -0.410 41.651 42.059 0.004 0.000 0.914 291 L HN 0.269 nan 8.230 nan 0.000 0.439 292 D N -1.194 119.212 120.400 0.011 0.000 2.149 292 D HA -0.102 4.540 4.640 0.002 0.000 0.201 292 D C 2.013 178.325 176.300 0.020 0.000 0.972 292 D CA 1.583 55.591 54.000 0.013 0.000 0.835 292 D CB -0.002 40.806 40.800 0.013 0.000 0.966 292 D HN 0.326 nan 8.370 nan 0.000 0.476 293 T N 0.443 115.010 114.554 0.022 0.000 2.857 293 T HA -0.084 4.267 4.350 0.002 0.000 0.266 293 T C 1.882 176.599 174.700 0.029 0.000 1.048 293 T CA 0.914 63.032 62.100 0.031 0.000 1.139 293 T CB 0.127 69.014 68.868 0.031 0.000 0.874 293 T HN -0.080 nan 8.240 nan 0.000 0.455 294 K N 1.777 122.188 120.400 0.017 0.000 2.026 294 K HA 0.035 4.356 4.320 0.002 0.000 0.208 294 K C 2.235 178.839 176.600 0.005 0.000 1.048 294 K CA 1.042 57.333 56.287 0.008 0.000 0.929 294 K CB -0.339 32.162 32.500 0.001 0.000 0.713 294 K HN 0.167 nan 8.250 nan 0.000 0.439 295 N N 0.306 119.011 118.700 0.009 0.000 2.223 295 N HA -0.134 4.607 4.740 0.002 0.000 0.185 295 N C 1.710 177.233 175.510 0.022 0.000 1.016 295 N CA 1.047 54.103 53.050 0.010 0.000 0.863 295 N CB -0.062 38.431 38.487 0.009 0.000 0.983 295 N HN 0.160 nan 8.380 nan 0.000 0.429 296 L N 0.757 121.998 121.223 0.030 0.000 2.027 296 L HA -0.064 4.277 4.340 0.002 0.000 0.206 296 L C 2.285 179.190 176.870 0.058 0.000 1.074 296 L CA 0.811 55.679 54.840 0.047 0.000 0.745 296 L CB -0.402 41.688 42.059 0.052 0.000 0.898 296 L HN 0.056 nan 8.230 nan 0.000 0.433 297 I N 0.173 120.774 120.570 0.051 0.000 2.208 297 I HA -0.357 3.814 4.170 0.002 0.000 0.245 297 I C 2.718 178.814 176.117 -0.034 0.000 1.097 297 I CA 1.448 62.773 61.300 0.041 0.000 1.363 297 I CB -0.345 37.662 38.000 0.011 0.000 1.051 297 I HN 0.282 nan 8.210 nan 0.000 0.413 298 K N 1.253 121.635 120.400 -0.031 0.000 2.044 298 K HA -0.301 4.020 4.320 0.002 0.000 0.210 298 K C 2.116 178.712 176.600 -0.007 0.000 1.049 298 K CA 2.185 58.448 56.287 -0.041 0.000 0.927 298 K CB -0.191 32.296 32.500 -0.021 0.000 0.713 298 K HN 0.315 nan 8.250 nan 0.000 0.443 299 E N 0.356 120.581 120.200 0.042 0.000 2.077 299 E HA -0.180 4.172 4.350 0.002 0.000 0.193 299 E C 2.020 178.684 176.600 0.107 0.000 0.989 299 E CA 1.390 57.850 56.400 0.101 0.000 0.800 299 E CB -0.076 29.707 29.700 0.139 0.000 0.746 299 E HN 0.430 nan 8.360 nan 0.000 0.452 300 I N 0.875 121.502 120.570 0.096 0.000 2.226 300 I HA -0.269 3.902 4.170 0.002 0.000 0.245 300 I C 2.385 178.579 176.117 0.129 0.000 1.100 300 I CA 1.196 62.581 61.300 0.142 0.000 1.374 300 I CB -0.225 37.926 38.000 0.252 0.000 1.057 300 I HN 0.030 nan 8.210 nan 0.000 0.413 301 K N 0.936 121.316 120.400 -0.033 0.000 2.217 301 K HA -0.029 4.292 4.320 0.002 0.000 0.202 301 K C 2.173 178.751 176.600 -0.038 0.000 1.051 301 K CA 1.177 57.372 56.287 -0.153 0.000 0.952 301 K CB -0.139 32.124 32.500 -0.394 0.000 0.736 301 K HN 0.296 nan 8.250 nan 0.000 0.453 302 A N 1.136 123.958 122.820 0.002 0.000 2.066 302 A HA -0.058 4.263 4.320 0.002 0.000 0.218 302 A C 1.957 179.582 177.584 0.069 0.000 1.157 302 A CA 0.960 53.014 52.037 0.028 0.000 0.670 302 A CB -0.362 18.666 19.000 0.048 0.000 0.804 302 A HN 0.151 nan 8.150 nan 0.000 0.453 303 I N -0.373 120.256 120.570 0.099 0.000 2.480 303 I HA 0.001 4.172 4.170 0.002 0.000 0.251 303 I C 1.664 177.812 176.117 0.052 0.000 1.124 303 I CA 0.255 61.619 61.300 0.106 0.000 1.444 303 I CB -0.310 37.743 38.000 0.088 0.000 1.098 303 I HN 0.295 nan 8.210 nan 0.000 0.428 304 A N 0.665 123.520 122.820 0.057 0.000 2.406 304 A HA 0.258 4.579 4.320 0.002 0.000 0.243 304 A C 0.521 178.068 177.584 -0.062 0.000 1.082 304 A CA 0.009 52.063 52.037 0.029 0.000 0.786 304 A CB 0.134 19.213 19.000 0.132 0.000 1.029 304 A HN 0.215 nan 8.150 nan 0.000 0.495 305 S N -0.265 115.300 115.700 -0.226 0.000 2.603 305 S HA 0.429 4.901 4.470 0.002 0.000 0.268 305 S C 0.121 174.612 174.600 -0.182 0.000 1.317 305 S CA -0.150 57.841 58.200 -0.349 0.000 1.012 305 S CB 0.360 63.095 63.200 -0.776 0.000 0.926 305 S HN 0.466 nan 8.310 nan 0.000 0.539 306 I N 2.547 123.044 120.570 -0.123 0.000 2.385 306 I HA 0.282 4.454 4.170 0.002 0.000 0.294 306 I C -2.105 174.045 176.117 0.055 0.000 0.988 306 I CA -2.298 59.001 61.300 -0.002 0.000 1.265 306 I CB 0.736 38.722 38.000 -0.022 0.000 1.388 306 I HN 0.372 nan 8.210 nan 0.000 0.480 307 P HA 0.070 nan 4.420 nan 0.000 0.262 307 P C 0.604 178.025 177.300 0.201 0.000 1.199 307 P CA 0.032 63.215 63.100 0.138 0.000 0.763 307 P CB 0.476 32.241 31.700 0.109 0.000 0.790 308 T N 1.527 116.151 114.554 0.115 0.000 2.720 308 T HA -0.215 4.136 4.350 0.002 0.000 0.268 308 T C 1.580 176.376 174.700 0.159 0.000 1.037 308 T CA 1.718 63.889 62.100 0.120 0.000 1.144 308 T CB -0.349 68.524 68.868 0.008 0.000 0.864 308 T HN 0.551 nan 8.240 nan 0.000 0.444 309 E N 1.625 121.890 120.200 0.108 0.000 2.171 309 E HA -0.184 4.168 4.350 0.002 0.000 0.197 309 E C 2.042 178.693 176.600 0.085 0.000 0.997 309 E CA 1.424 57.894 56.400 0.116 0.000 0.810 309 E CB -0.228 29.513 29.700 0.069 0.000 0.738 309 E HN 0.444 nan 8.360 nan 0.000 0.467 310 R N -1.490 118.991 120.500 -0.031 0.000 2.276 310 R HA 0.058 4.399 4.340 0.002 0.000 0.196 310 R C 0.578 176.510 176.300 -0.614 0.000 0.961 310 R CA 0.706 56.617 56.100 -0.316 0.000 1.024 310 R CB 0.194 30.176 30.300 -0.530 0.000 0.940 310 R HN 0.291 nan 8.270 nan 0.000 0.480 311 Y N -1.253 119.033 120.300 -0.023 0.000 2.706 311 Y HA 0.261 4.812 4.550 0.002 0.000 0.255 311 Y C -0.575 175.369 175.900 0.073 0.000 1.163 311 Y CA -0.824 57.136 58.100 -0.233 0.000 1.174 311 Y CB 0.611 38.766 38.460 -0.510 0.000 1.200 311 Y HN -0.117 nan 8.280 nan 0.000 0.544 312 F N 2.299 122.327 119.950 0.131 0.000 2.561 312 F HA 0.680 5.208 4.527 0.002 0.000 0.313 312 F C -1.403 174.509 175.800 0.187 0.000 1.126 312 F CA -1.831 56.205 58.000 0.060 0.000 0.918 312 F CB 1.188 40.217 39.000 0.047 0.000 1.199 312 F HN -0.085 nan 8.300 nan 0.000 0.444 313 F N 3.170 122.610 119.950 -0.850 0.000 2.807 313 F HA 0.372 4.900 4.527 0.002 0.000 0.316 313 F C -1.814 173.598 175.800 -0.648 0.000 1.162 313 F CA -1.366 56.242 58.000 -0.652 0.000 0.910 313 F CB 0.692 39.583 39.000 -0.182 0.000 1.314 313 F HN 0.481 nan 8.300 nan 0.000 0.454 314 N N 1.325 119.986 118.700 -0.066 0.000 2.520 314 N HA 0.100 4.841 4.740 0.002 0.000 0.273 314 N C 0.922 176.466 175.510 0.058 0.000 1.155 314 N CA 0.201 53.203 53.050 -0.080 0.000 0.967 314 N CB 2.046 40.521 38.487 -0.020 0.000 1.092 314 N HN 0.840 nan 8.380 nan 0.000 0.457 315 V N 3.401 123.241 119.914 -0.123 0.000 2.546 315 V HA -0.186 3.935 4.120 0.002 0.000 0.254 315 V C 1.557 177.711 176.094 0.100 0.000 1.076 315 V CA 2.033 64.226 62.300 -0.178 0.000 1.087 315 V CB -0.268 31.383 31.823 -0.286 0.000 0.674 315 V HN 0.702 nan 8.190 nan 0.000 0.470 316 S N -0.659 115.106 115.700 0.108 0.000 2.575 316 S HA 0.082 4.553 4.470 0.002 0.000 0.215 316 S C 0.608 175.268 174.600 0.099 0.000 0.966 316 S CA 0.164 58.443 58.200 0.131 0.000 0.911 316 S CB -0.180 63.103 63.200 0.138 0.000 0.780 316 S HN 0.714 nan 8.310 nan 0.000 0.514 317 D N 2.067 122.531 120.400 0.106 0.000 2.500 317 D HA 0.160 4.801 4.640 0.002 0.000 0.219 317 D C 0.718 177.004 176.300 -0.024 0.000 1.137 317 D CA -0.152 53.867 54.000 0.033 0.000 0.946 317 D CB 0.412 41.224 40.800 0.019 0.000 1.022 317 D HN 0.234 nan 8.370 nan 0.000 0.518 318 E N 1.529 121.725 120.200 -0.007 0.000 2.274 318 E HA -0.112 4.239 4.350 0.002 0.000 0.194 318 E C 1.734 178.268 176.600 -0.110 0.000 0.996 318 E CA 0.606 56.984 56.400 -0.038 0.000 0.840 318 E CB 0.271 29.965 29.700 -0.011 0.000 0.772 318 E HN 0.525 nan 8.360 nan 0.000 0.491 319 A N 1.714 124.470 122.820 -0.107 0.000 1.855 319 A HA -0.081 4.240 4.320 0.002 0.000 0.215 319 A C 2.436 179.909 177.584 -0.185 0.000 1.191 319 A CA 1.571 53.541 52.037 -0.112 0.000 0.613 319 A CB -0.665 18.289 19.000 -0.076 0.000 0.829 319 A HN 0.288 nan 8.150 nan 0.000 0.442 320 A N -0.533 122.123 122.820 -0.272 0.000 1.972 320 A HA -0.032 4.289 4.320 0.002 0.000 0.219 320 A C 2.123 179.272 177.584 -0.725 0.000 1.169 320 A CA 1.734 53.512 52.037 -0.432 0.000 0.635 320 A CB -0.624 18.096 19.000 -0.466 0.000 0.810 320 A HN 0.761 nan 8.150 nan 0.000 0.446 321 L N -0.308 120.441 121.223 -0.791 0.000 2.012 321 L HA -0.124 4.217 4.340 0.002 0.000 0.210 321 L C 2.213 178.954 176.870 -0.215 0.000 1.073 321 L CA 1.860 56.360 54.840 -0.567 0.000 0.748 321 L CB -0.499 41.461 42.059 -0.165 0.000 0.891 321 L HN 0.385 nan 8.230 nan 0.000 0.431 322 L N -0.700 120.423 121.223 -0.166 0.000 2.156 322 L HA -0.149 4.193 4.340 0.002 0.000 0.208 322 L C 2.592 179.418 176.870 -0.073 0.000 1.095 322 L CA 1.435 56.218 54.840 -0.094 0.000 0.770 322 L CB -0.476 41.533 42.059 -0.082 0.000 0.914 322 L HN 0.486 nan 8.230 nan 0.000 0.439 323 E N 0.462 120.601 120.200 -0.102 0.000 2.076 323 E HA -0.179 4.172 4.350 0.002 0.000 0.190 323 E C 1.987 178.580 176.600 -0.013 0.000 0.979 323 E CA 0.957 57.322 56.400 -0.059 0.000 0.807 323 E CB 0.272 29.929 29.700 -0.071 0.000 0.761 323 E HN 0.424 nan 8.360 nan 0.000 0.454 324 K N -0.244 120.153 120.400 -0.005 0.000 2.141 324 K HA 0.141 4.462 4.320 0.002 0.000 0.202 324 K C 1.409 178.200 176.600 0.317 0.000 1.045 324 K CA 0.754 57.143 56.287 0.170 0.000 0.971 324 K CB 0.313 32.999 32.500 0.310 0.000 0.795 324 K HN -0.023 nan 8.250 nan 0.000 0.459 325 A N 2.029 124.977 122.820 0.214 0.000 2.640 325 A HA 0.301 4.622 4.320 0.002 0.000 0.282 325 A C 0.747 178.374 177.584 0.072 0.000 1.357 325 A CA -0.245 51.859 52.037 0.112 0.000 0.946 325 A CB -0.660 18.391 19.000 0.086 0.000 1.065 325 A HN 0.261 nan 8.150 nan 0.000 0.541 326 G N 0.000 108.837 108.800 0.062 0.000 5.446 326 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 326 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 326 G CA 0.000 45.108 45.100 0.013 0.000 0.502 326 G HN 0.000 nan 8.290 nan 0.000 0.925