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 3dzy_1_A DATA FIRST_RESID 132 DATA SEQUENCE KHICAICGDR SSGKHYGVYS CEGCKGFFKR TVRKDLTYTC RDNKDCLIDK DATA SEQUENCE RQRNRCQYCR YQKCLAMGMK REAVQEERQR GKDRNENEVE STSSANEDMP DATA SEQUENCE VERILEAELA XXXXXXXXXX XXXXXXXXXX XXPVTNICQA ADKQLFTLVE DATA SEQUENCE WAKRIPHFSE LPLDDQVILL RAGWNELLIA SFSHRSIAVK DGILLATGLH DATA SEQUENCE VHRNSAHSAG VGAIFDRVLT ELVSKMRDMQ MDKTELGCLR AIVLFNPDSK DATA SEQUENCE GLSNPAEVEA LREKVYASLE AYCKHKYPEQ PGRFAKLLLR LPALRSIGLK DATA SEQUENCE CLEHLFFFKL IGDTPIDTFL MEML 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 132 K HA 0.000 nan 4.320 nan 0.000 0.191 132 K C 0.000 176.584 176.600 -0.026 0.000 0.988 132 K CA 0.000 56.315 56.287 0.046 0.000 0.838 132 K CB 0.000 32.582 32.500 0.136 0.000 1.064 133 H N -0.933 118.069 119.070 -0.112 0.000 2.949 133 H HA 0.597 5.152 4.556 -0.001 0.000 0.310 133 H C -1.031 174.230 175.328 -0.112 0.000 1.405 133 H CA -0.644 55.286 56.048 -0.196 0.000 1.253 133 H CB 1.233 30.721 29.762 -0.457 0.000 1.932 133 H HN -0.088 nan 8.280 nan 0.000 0.602 134 I N 1.143 121.729 120.570 0.025 0.000 2.378 134 I HA 0.094 4.263 4.170 -0.001 0.000 0.291 134 I C 0.149 176.309 176.117 0.072 0.000 0.992 134 I CA -0.672 60.644 61.300 0.026 0.000 1.154 134 I CB 1.026 39.020 38.000 -0.009 0.000 1.315 134 I HN 0.582 nan 8.210 nan 0.000 0.448 135 C N 6.301 125.650 119.300 0.082 0.000 2.638 135 C HA 0.274 4.734 4.460 -0.001 0.000 0.410 135 C C 1.771 176.809 174.990 0.079 0.000 1.404 135 C CA -0.179 58.901 59.018 0.103 0.000 1.651 135 C CB -0.463 27.325 27.740 0.080 0.000 2.495 135 C HN 0.928 nan 8.230 nan 0.000 0.606 136 A N 4.833 127.713 122.820 0.099 0.000 2.209 136 A HA 0.055 4.374 4.320 -0.001 0.000 0.212 136 A C 1.574 179.179 177.584 0.036 0.000 1.158 136 A CA 1.124 53.202 52.037 0.068 0.000 0.742 136 A CB -0.301 18.749 19.000 0.083 0.000 0.790 136 A HN 0.880 nan 8.150 nan 0.000 0.472 137 I N -1.234 119.356 120.570 0.033 0.000 2.685 137 I HA -0.088 4.082 4.170 -0.001 0.000 0.251 137 I C 2.290 178.410 176.117 0.006 0.000 1.102 137 I CA 1.391 62.699 61.300 0.014 0.000 1.442 137 I CB 0.065 38.077 38.000 0.019 0.000 1.194 137 I HN 0.580 nan 8.210 nan 0.000 0.448 138 C N -1.728 117.578 119.300 0.009 0.000 3.188 138 C HA 0.747 5.207 4.460 -0.001 0.000 0.315 138 C C 1.843 176.834 174.990 0.002 0.000 1.285 138 C CA 0.053 59.069 59.018 -0.003 0.000 1.729 138 C CB 0.243 27.974 27.740 -0.015 0.000 2.257 138 C HN 0.648 nan 8.230 nan 0.000 0.645 139 G N 1.007 109.814 108.800 0.013 0.000 2.259 139 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 139 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 139 G C -0.069 174.837 174.900 0.011 0.000 1.001 139 G CA 0.390 45.495 45.100 0.009 0.000 0.627 139 G HN 0.682 nan 8.290 nan 0.000 0.501 140 D N 0.825 121.233 120.400 0.013 0.000 2.325 140 D HA 0.147 4.786 4.640 -0.001 0.000 0.237 140 D C 0.641 176.957 176.300 0.026 0.000 1.328 140 D CA 0.037 54.047 54.000 0.015 0.000 0.918 140 D CB 0.283 41.093 40.800 0.016 0.000 1.156 140 D HN 0.378 nan 8.370 nan 0.000 0.485 141 R N 0.469 120.985 120.500 0.027 0.000 2.298 141 R HA 0.159 4.499 4.340 -0.001 0.000 0.310 141 R C -0.041 176.297 176.300 0.063 0.000 1.068 141 R CA -0.304 55.818 56.100 0.036 0.000 0.957 141 R CB 0.924 31.239 30.300 0.026 0.000 1.003 141 R HN 0.176 nan 8.270 nan 0.000 0.454 142 S N 1.132 116.886 115.700 0.089 0.000 2.489 142 S HA 0.041 4.511 4.470 -0.001 0.000 0.277 142 S C 0.887 175.573 174.600 0.144 0.000 1.230 142 S CA -0.777 57.505 58.200 0.137 0.000 1.053 142 S CB 0.712 64.025 63.200 0.188 0.000 0.955 142 S HN 0.654 nan 8.310 nan 0.000 0.488 143 S N 3.420 119.219 115.700 0.164 0.000 2.743 143 S HA 0.532 5.002 4.470 -0.001 0.000 0.230 143 S C 1.017 175.709 174.600 0.155 0.000 0.950 143 S CA -0.082 58.212 58.200 0.157 0.000 0.976 143 S CB -0.840 62.456 63.200 0.159 0.000 0.779 143 S HN 1.441 nan 8.310 nan 0.000 0.487 144 G N 0.785 109.667 108.800 0.136 0.000 2.297 144 G HA2 0.004 3.963 3.960 -0.001 0.000 0.209 144 G HA3 0.004 3.963 3.960 -0.001 0.000 0.209 144 G C -1.446 173.380 174.900 -0.123 0.000 1.267 144 G CA -1.070 44.041 45.100 0.017 0.000 1.127 144 G HN 0.333 nan 8.290 nan 0.000 0.498 145 K N 0.522 120.651 120.400 -0.452 0.000 2.138 145 K HA 0.645 4.965 4.320 -0.001 0.000 0.263 145 K C -1.099 174.953 176.600 -0.913 0.000 0.965 145 K CA -0.714 55.199 56.287 -0.623 0.000 0.868 145 K CB 0.925 33.071 32.500 -0.591 0.000 1.083 145 K HN 0.579 nan 8.250 nan 0.000 0.443 146 H N 2.625 121.527 119.070 -0.280 0.000 3.096 146 H HA 0.087 4.642 4.556 -0.001 0.000 0.335 146 H C -0.884 174.249 175.328 -0.325 0.000 0.990 146 H CA -0.552 55.259 56.048 -0.396 0.000 1.393 146 H CB 0.784 30.335 29.762 -0.353 0.000 1.742 146 H HN 0.640 nan 8.280 nan 0.000 0.501 147 Y N 1.390 121.678 120.300 -0.019 0.000 4.409 147 Y HA -0.273 4.276 4.550 -0.001 0.000 0.228 147 Y C 1.616 177.432 175.900 -0.141 0.000 1.108 147 Y CA 1.701 59.764 58.100 -0.062 0.000 1.955 147 Y CB -1.875 36.536 38.460 -0.081 0.000 1.615 147 Y HN 1.064 nan 8.280 nan 0.000 0.665 148 G N -2.280 106.469 108.800 -0.083 0.000 2.278 148 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.210 148 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.210 148 G C 0.007 174.774 174.900 -0.221 0.000 1.000 148 G CA -0.016 45.001 45.100 -0.138 0.000 0.635 148 G HN 1.411 nan 8.290 nan 0.000 0.495 149 V N -1.975 117.809 119.914 -0.217 0.000 3.046 149 V HA 0.864 4.983 4.120 -0.001 0.000 0.316 149 V C -0.121 175.816 176.094 -0.262 0.000 1.104 149 V CA -1.921 60.243 62.300 -0.228 0.000 1.006 149 V CB 1.622 33.379 31.823 -0.110 0.000 1.058 149 V HN 0.382 nan 8.190 nan 0.000 0.440 150 Y N 2.988 123.248 120.300 -0.067 0.000 2.585 150 Y HA 0.573 5.122 4.550 -0.001 0.000 0.354 150 Y C 1.101 177.009 175.900 0.014 0.000 1.024 150 Y CA 0.526 58.593 58.100 -0.055 0.000 1.321 150 Y CB 0.361 38.781 38.460 -0.066 0.000 1.151 150 Y HN 0.929 nan 8.280 nan 0.000 0.525 151 S N 1.898 117.712 115.700 0.191 0.000 2.600 151 S HA 0.704 5.173 4.470 -0.001 0.000 0.300 151 S C -0.077 174.633 174.600 0.183 0.000 1.087 151 S CA -1.175 57.124 58.200 0.165 0.000 0.965 151 S CB 0.928 64.210 63.200 0.136 0.000 1.089 151 S HN 0.737 nan 8.310 nan 0.000 0.496 152 C N 0.994 120.359 119.300 0.109 0.000 2.520 152 C HA 0.567 5.026 4.460 -0.001 0.000 0.376 152 C C 1.815 176.820 174.990 0.025 0.000 1.268 152 C CA -0.511 58.554 59.018 0.078 0.000 2.414 152 C CB -0.114 27.658 27.740 0.053 0.000 2.521 152 C HN 0.943 nan 8.230 nan 0.000 0.618 153 E N 1.356 121.555 120.200 -0.002 0.000 2.171 153 E HA -0.073 4.276 4.350 -0.001 0.000 0.197 153 E C 2.142 178.728 176.600 -0.022 0.000 0.997 153 E CA 1.883 58.242 56.400 -0.068 0.000 0.810 153 E CB -0.677 29.004 29.700 -0.031 0.000 0.738 153 E HN 1.026 nan 8.360 nan 0.000 0.467 154 G N 0.683 109.494 108.800 0.018 0.000 2.484 154 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.215 154 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.215 154 G C 1.945 176.906 174.900 0.102 0.000 1.219 154 G CA 1.049 46.177 45.100 0.047 0.000 0.791 154 G HN 0.344 nan 8.290 nan 0.000 0.550 155 C N 0.708 120.067 119.300 0.098 0.000 2.403 155 C HA -0.033 4.427 4.460 -0.001 0.000 0.277 155 C C 2.810 177.964 174.990 0.274 0.000 1.248 155 C CA 1.188 60.317 59.018 0.185 0.000 1.762 155 C CB -0.499 27.315 27.740 0.123 0.000 2.014 155 C HN 0.505 nan 8.230 nan 0.000 0.486 156 K N 1.198 121.685 120.400 0.146 0.000 2.063 156 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 156 K C 2.069 178.838 176.600 0.282 0.000 1.048 156 K CA 2.204 58.585 56.287 0.157 0.000 0.928 156 K CB -0.789 31.546 32.500 -0.276 0.000 0.713 156 K HN 0.526 nan 8.250 nan 0.000 0.442 157 G N 0.166 109.080 108.800 0.190 0.000 2.421 157 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 157 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 157 G C 1.416 176.472 174.900 0.260 0.000 1.143 157 G CA 0.334 45.550 45.100 0.194 0.000 0.784 157 G HN 0.376 nan 8.290 nan 0.000 0.541 158 F N 0.733 120.782 119.950 0.166 0.000 2.113 158 F HA 0.096 4.623 4.527 -0.001 0.000 0.297 158 F C 2.122 178.073 175.800 0.252 0.000 1.103 158 F CA 0.904 59.012 58.000 0.180 0.000 1.248 158 F CB -0.389 38.712 39.000 0.168 0.000 0.999 158 F HN 0.120 nan 8.300 nan 0.000 0.475 159 F N 1.435 121.492 119.950 0.179 0.000 2.069 159 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 159 F C 2.579 178.343 175.800 -0.060 0.000 1.113 159 F CA 2.367 60.406 58.000 0.065 0.000 1.214 159 F CB -0.786 38.297 39.000 0.137 0.000 0.978 159 F HN -0.056 nan 8.300 nan 0.000 0.474 160 K N 0.119 120.581 120.400 0.103 0.000 1.977 160 K HA -0.263 4.056 4.320 -0.001 0.000 0.218 160 K C 2.334 178.854 176.600 -0.134 0.000 1.051 160 K CA 2.120 58.398 56.287 -0.015 0.000 0.953 160 K CB -0.308 32.301 32.500 0.182 0.000 0.727 160 K HN 0.180 nan 8.250 nan 0.000 0.445 161 R N -0.232 120.224 120.500 -0.074 0.000 2.119 161 R HA -0.148 4.191 4.340 -0.001 0.000 0.246 161 R C 2.393 178.557 176.300 -0.226 0.000 1.146 161 R CA 2.156 58.193 56.100 -0.106 0.000 0.962 161 R CB -0.608 29.671 30.300 -0.035 0.000 0.863 161 R HN 0.383 nan 8.270 nan 0.000 0.442 162 T N 0.474 114.807 114.554 -0.368 0.000 2.708 162 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 162 T C 1.989 176.373 174.700 -0.527 0.000 1.037 162 T CA 1.466 63.255 62.100 -0.518 0.000 1.146 162 T CB -0.168 68.266 68.868 -0.724 0.000 0.865 162 T HN 0.018 nan 8.240 nan 0.000 0.435 163 V N 1.447 121.037 119.914 -0.540 0.000 2.358 163 V HA -0.115 4.004 4.120 -0.001 0.000 0.246 163 V C 2.750 178.663 176.094 -0.301 0.000 1.047 163 V CA 1.396 63.418 62.300 -0.464 0.000 1.035 163 V CB -0.486 31.015 31.823 -0.536 0.000 0.658 163 V HN 0.329 nan 8.190 nan 0.000 0.452 164 R N 0.812 121.168 120.500 -0.239 0.000 2.070 164 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 164 R C 1.958 178.171 176.300 -0.146 0.000 1.138 164 R CA 1.210 57.218 56.100 -0.154 0.000 0.936 164 R CB -0.479 29.759 30.300 -0.102 0.000 0.839 164 R HN 0.440 nan 8.270 nan 0.000 0.429 165 K N 1.542 121.849 120.400 -0.156 0.000 2.546 165 K HA -0.039 4.280 4.320 -0.001 0.000 0.198 165 K C -0.399 176.092 176.600 -0.181 0.000 1.028 165 K CA -0.051 56.153 56.287 -0.138 0.000 1.150 165 K CB -0.235 32.199 32.500 -0.111 0.000 0.876 165 K HN 0.116 nan 8.250 nan 0.000 0.508 166 D N 1.764 122.030 120.400 -0.222 0.000 2.894 166 D HA -0.196 4.443 4.640 -0.001 0.000 0.216 166 D C -0.906 175.217 176.300 -0.295 0.000 1.245 166 D CA 0.587 54.434 54.000 -0.256 0.000 0.728 166 D CB -0.667 40.024 40.800 -0.182 0.000 0.924 166 D HN 0.202 nan 8.370 nan 0.000 0.395 167 L N 0.823 121.792 121.223 -0.422 0.000 2.375 167 L HA 0.568 4.907 4.340 -0.001 0.000 0.268 167 L C 0.868 177.335 176.870 -0.672 0.000 1.058 167 L CA -0.786 53.750 54.840 -0.506 0.000 0.803 167 L CB 1.783 43.494 42.059 -0.581 0.000 1.212 167 L HN 0.016 nan 8.230 nan 0.000 0.451 168 T N 0.655 114.891 114.554 -0.531 0.000 2.815 168 T HA 0.484 4.833 4.350 -0.001 0.000 0.289 168 T C -0.770 173.767 174.700 -0.271 0.000 1.000 168 T CA -0.376 61.483 62.100 -0.402 0.000 0.958 168 T CB 0.391 69.152 68.868 -0.179 0.000 0.944 168 T HN 0.203 nan 8.240 nan 0.000 0.442 169 Y N 1.224 121.549 120.300 0.042 0.000 2.376 169 Y HA 0.597 5.147 4.550 -0.001 0.000 0.325 169 Y C 1.127 177.148 175.900 0.202 0.000 1.199 169 Y CA -1.027 57.156 58.100 0.138 0.000 1.206 169 Y CB 1.524 40.115 38.460 0.217 0.000 1.229 169 Y HN 0.409 nan 8.280 nan 0.000 0.480 170 T N 1.147 115.876 114.554 0.291 0.000 2.876 170 T HA 0.265 4.615 4.350 -0.001 0.000 0.289 170 T C -1.099 173.585 174.700 -0.027 0.000 1.014 170 T CA -0.633 61.498 62.100 0.050 0.000 0.986 170 T CB 1.412 70.287 68.868 0.011 0.000 1.021 170 T HN 0.772 nan 8.240 nan 0.000 0.458 171 C N 2.411 121.526 119.300 -0.310 0.000 2.466 171 C HA 0.507 4.967 4.460 -0.001 0.000 0.379 171 C C 1.863 176.794 174.990 -0.098 0.000 1.251 171 C CA -0.401 58.511 59.018 -0.177 0.000 2.263 171 C CB 0.164 27.727 27.740 -0.294 0.000 2.511 171 C HN 1.075 nan 8.230 nan 0.000 0.573 172 R N 1.317 121.798 120.500 -0.033 0.000 2.282 172 R HA 0.134 4.473 4.340 -0.001 0.000 0.195 172 R C 0.659 176.949 176.300 -0.018 0.000 0.909 172 R CA 0.475 56.562 56.100 -0.022 0.000 1.039 172 R CB 0.025 30.323 30.300 -0.003 0.000 1.015 172 R HN 0.944 nan 8.270 nan 0.000 0.513 173 D N -0.509 119.884 120.400 -0.012 0.000 2.387 173 D HA 0.070 4.710 4.640 -0.001 0.000 0.264 173 D C 0.112 176.404 176.300 -0.013 0.000 1.216 173 D CA -0.024 53.974 54.000 -0.004 0.000 1.138 173 D CB 0.471 41.279 40.800 0.013 0.000 1.176 173 D HN -0.113 nan 8.370 nan 0.000 0.522 174 N N 0.070 118.772 118.700 0.004 0.000 2.401 174 N HA 0.153 4.892 4.740 -0.001 0.000 0.264 174 N C -0.676 174.853 175.510 0.032 0.000 1.238 174 N CA 0.052 53.106 53.050 0.006 0.000 0.889 174 N CB 0.764 39.259 38.487 0.014 0.000 1.196 174 N HN 0.360 nan 8.380 nan 0.000 0.511 175 K N -0.210 120.217 120.400 0.044 0.000 3.230 175 K HA -0.191 4.129 4.320 -0.001 0.000 0.285 175 K C 0.000 176.697 176.600 0.161 0.000 1.196 175 K CA 0.871 57.257 56.287 0.165 0.000 0.838 175 K CB -0.951 31.674 32.500 0.207 0.000 1.262 175 K HN 0.156 nan 8.250 nan 0.000 0.492 176 D N 0.044 120.504 120.400 0.100 0.000 2.449 176 D HA 0.072 4.712 4.640 -0.001 0.000 0.210 176 D C -0.024 176.314 176.300 0.064 0.000 1.094 176 D CA -0.246 53.798 54.000 0.075 0.000 0.846 176 D CB 0.329 41.158 40.800 0.049 0.000 1.003 176 D HN 0.336 nan 8.370 nan 0.000 0.504 177 C N 2.075 121.416 119.300 0.069 0.000 2.067 177 C HA -0.052 4.407 4.460 -0.001 0.000 0.397 177 C C 0.900 175.912 174.990 0.036 0.000 1.545 177 C CA -0.261 58.787 59.018 0.049 0.000 1.460 177 C CB -1.427 26.347 27.740 0.057 0.000 2.591 177 C HN 0.256 nan 8.230 nan 0.000 0.585 178 L N 5.717 126.951 121.223 0.018 0.000 2.380 178 L HA 0.396 4.736 4.340 -0.001 0.000 0.273 178 L C 0.262 177.129 176.870 -0.005 0.000 1.138 178 L CA -0.138 54.707 54.840 0.008 0.000 0.832 178 L CB 0.174 42.236 42.059 0.005 0.000 1.124 178 L HN 0.457 nan 8.230 nan 0.000 0.454 179 I N 3.048 123.612 120.570 -0.009 0.000 2.354 179 I HA 0.379 4.548 4.170 -0.001 0.000 0.286 179 I C -0.427 175.677 176.117 -0.022 0.000 1.007 179 I CA 0.093 61.377 61.300 -0.026 0.000 1.167 179 I CB 1.086 39.067 38.000 -0.032 0.000 1.320 179 I HN 0.629 nan 8.210 nan 0.000 0.458 180 D N 4.923 125.308 120.400 -0.026 0.000 2.661 180 D HA 0.122 4.762 4.640 -0.001 0.000 0.228 180 D C 0.709 176.994 176.300 -0.025 0.000 1.210 180 D CA -0.485 53.503 54.000 -0.019 0.000 0.826 180 D CB 2.677 43.469 40.800 -0.013 0.000 1.542 180 D HN 0.438 nan 8.370 nan 0.000 0.447 181 K N 1.677 122.066 120.400 -0.019 0.000 2.259 181 K HA -0.244 4.076 4.320 -0.001 0.000 0.206 181 K C 1.795 178.381 176.600 -0.023 0.000 1.044 181 K CA 1.887 58.162 56.287 -0.019 0.000 0.931 181 K CB 0.149 32.643 32.500 -0.010 0.000 0.726 181 K HN 0.446 nan 8.250 nan 0.000 0.467 182 R N 0.273 120.761 120.500 -0.021 0.000 2.055 182 R HA -0.071 4.268 4.340 -0.001 0.000 0.221 182 R C 0.665 176.947 176.300 -0.029 0.000 1.154 182 R CA 0.712 56.800 56.100 -0.021 0.000 0.975 182 R CB -0.427 29.864 30.300 -0.015 0.000 0.869 182 R HN 0.193 nan 8.270 nan 0.000 0.437 183 Q N 1.625 121.407 119.800 -0.030 0.000 2.730 183 Q HA 0.279 4.619 4.340 -0.001 0.000 0.244 183 Q C -0.041 175.927 176.000 -0.053 0.000 1.176 183 Q CA -0.577 55.204 55.803 -0.037 0.000 1.024 183 Q CB 1.076 29.799 28.738 -0.025 0.000 1.215 183 Q HN 0.495 nan 8.270 nan 0.000 0.542 184 R N 0.035 120.488 120.500 -0.078 0.000 2.394 184 R HA 0.231 4.571 4.340 -0.001 0.000 0.220 184 R C 0.133 176.324 176.300 -0.182 0.000 0.887 184 R CA -0.108 55.920 56.100 -0.121 0.000 1.034 184 R CB 0.113 30.339 30.300 -0.124 0.000 1.179 184 R HN 0.188 nan 8.270 nan 0.000 0.561 185 N N 1.002 119.616 118.700 -0.143 0.000 2.336 185 N HA 0.016 4.755 4.740 -0.001 0.000 0.189 185 N C 1.255 176.702 175.510 -0.105 0.000 1.113 185 N CA 0.066 53.025 53.050 -0.153 0.000 0.858 185 N CB 0.236 38.664 38.487 -0.099 0.000 0.970 185 N HN 0.071 nan 8.380 nan 0.000 0.471 186 R N 0.377 120.828 120.500 -0.082 0.000 2.120 186 R HA 0.048 4.388 4.340 -0.001 0.000 0.234 186 R C -0.291 175.984 176.300 -0.042 0.000 1.123 186 R CA 0.722 56.793 56.100 -0.048 0.000 0.975 186 R CB -0.391 29.889 30.300 -0.034 0.000 0.866 186 R HN 0.304 nan 8.270 nan 0.000 0.446 187 C N -0.768 118.494 119.300 -0.062 0.000 2.871 187 C HA 0.338 4.798 4.460 -0.001 0.000 0.378 187 C C 0.764 175.707 174.990 -0.078 0.000 1.052 187 C CA -0.827 58.172 59.018 -0.032 0.000 1.250 187 C CB 1.320 29.079 27.740 0.031 0.000 1.689 187 C HN 0.644 nan 8.230 nan 0.000 0.506 188 Q N 2.367 122.095 119.800 -0.121 0.000 2.062 188 Q HA -0.097 4.242 4.340 -0.001 0.000 0.196 188 Q C 1.431 177.476 176.000 0.074 0.000 0.967 188 Q CA 1.902 57.565 55.803 -0.234 0.000 0.832 188 Q CB -0.088 28.177 28.738 -0.790 0.000 0.899 188 Q HN 0.930 nan 8.270 nan 0.000 0.442 189 Y N 1.213 121.571 120.300 0.097 0.000 2.040 189 Y HA -0.398 4.151 4.550 -0.001 0.000 0.275 189 Y C 2.310 178.365 175.900 0.258 0.000 1.171 189 Y CA 1.755 60.033 58.100 0.297 0.000 1.123 189 Y CB -0.631 37.959 38.460 0.217 0.000 0.963 189 Y HN 0.150 nan 8.280 nan 0.000 0.493 190 C N 0.612 120.091 119.300 0.299 0.000 2.413 190 C HA -0.174 4.286 4.460 -0.001 0.000 0.277 190 C C 2.838 177.860 174.990 0.054 0.000 1.265 190 C CA 1.530 60.640 59.018 0.152 0.000 1.752 190 C CB -1.414 26.427 27.740 0.168 0.000 1.998 190 C HN 0.619 nan 8.230 nan 0.000 0.489 191 R N -0.663 119.867 120.500 0.049 0.000 2.066 191 R HA -0.166 4.174 4.340 -0.001 0.000 0.232 191 R C 2.303 178.741 176.300 0.230 0.000 1.131 191 R CA 1.753 57.856 56.100 0.005 0.000 0.955 191 R CB -0.649 29.455 30.300 -0.327 0.000 0.851 191 R HN 0.605 nan 8.270 nan 0.000 0.432 192 Y N 1.455 121.982 120.300 0.379 0.000 2.207 192 Y HA -0.232 4.318 4.550 -0.001 0.000 0.287 192 Y C 2.175 178.172 175.900 0.161 0.000 1.156 192 Y CA 1.676 60.034 58.100 0.430 0.000 1.182 192 Y CB 0.051 38.743 38.460 0.386 0.000 0.979 192 Y HN 0.165 nan 8.280 nan 0.000 0.521 193 Q N 0.135 119.932 119.800 -0.005 0.000 2.167 193 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 193 Q C 2.152 178.099 176.000 -0.088 0.000 0.970 193 Q CA 1.410 57.140 55.803 -0.122 0.000 0.855 193 Q CB -0.361 28.258 28.738 -0.200 0.000 0.911 193 Q HN 0.306 nan 8.270 nan 0.000 0.438 194 K N 0.590 120.967 120.400 -0.038 0.000 2.097 194 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 194 K C 2.030 178.596 176.600 -0.058 0.000 1.049 194 K CA 1.068 57.337 56.287 -0.029 0.000 0.933 194 K CB -0.573 31.922 32.500 -0.008 0.000 0.717 194 K HN 0.155 nan 8.250 nan 0.000 0.442 195 C N 0.074 119.330 119.300 -0.074 0.000 2.442 195 C HA -0.042 4.418 4.460 -0.001 0.000 0.279 195 C C 2.476 177.326 174.990 -0.234 0.000 1.237 195 C CA 0.766 59.695 59.018 -0.149 0.000 1.722 195 C CB -1.031 26.649 27.740 -0.100 0.000 2.056 195 C HN 0.511 nan 8.230 nan 0.000 0.469 196 L N 0.975 122.028 121.223 -0.283 0.000 2.021 196 L HA -0.268 4.072 4.340 -0.001 0.000 0.215 196 L C 2.862 179.661 176.870 -0.118 0.000 1.074 196 L CA 2.025 56.745 54.840 -0.201 0.000 0.760 196 L CB -0.953 41.000 42.059 -0.176 0.000 0.889 196 L HN 0.423 nan 8.230 nan 0.000 0.433 197 A N -0.690 122.074 122.820 -0.093 0.000 1.877 197 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 197 A C 2.094 179.647 177.584 -0.052 0.000 1.186 197 A CA 1.511 53.516 52.037 -0.054 0.000 0.620 197 A CB -0.406 18.573 19.000 -0.035 0.000 0.822 197 A HN 0.324 nan 8.150 nan 0.000 0.443 198 M N -0.837 118.725 119.600 -0.063 0.000 2.748 198 M HA 0.075 4.555 4.480 -0.001 0.000 0.241 198 M C 1.458 177.716 176.300 -0.069 0.000 1.080 198 M CA 0.812 56.082 55.300 -0.050 0.000 1.068 198 M CB -1.273 31.303 32.600 -0.039 0.000 1.536 198 M HN 0.852 nan 8.290 nan 0.000 0.540 199 G N 0.172 108.917 108.800 -0.091 0.000 2.159 199 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.227 199 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.227 199 G C 0.302 175.113 174.900 -0.148 0.000 0.986 199 G CA -0.147 44.896 45.100 -0.096 0.000 0.651 199 G HN 0.427 nan 8.290 nan 0.000 0.523 200 M N 1.300 120.746 119.600 -0.257 0.000 2.252 200 M HA 0.203 4.683 4.480 -0.001 0.000 0.348 200 M C 0.527 176.641 176.300 -0.310 0.000 1.334 200 M CA 0.761 55.793 55.300 -0.448 0.000 1.071 200 M CB 0.366 32.363 32.600 -1.005 0.000 1.763 200 M HN 0.119 nan 8.290 nan 0.000 0.452 201 K N 3.885 124.197 120.400 -0.148 0.000 2.213 201 K HA 0.232 4.551 4.320 -0.001 0.000 0.270 201 K C 0.533 177.257 176.600 0.207 0.000 1.002 201 K CA -0.555 55.758 56.287 0.044 0.000 0.868 201 K CB 1.744 34.269 32.500 0.040 0.000 1.093 201 K HN 0.668 nan 8.250 nan 0.000 0.454 202 R N 2.902 123.571 120.500 0.281 0.000 2.081 202 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 202 R C 1.197 177.531 176.300 0.055 0.000 1.131 202 R CA 1.759 57.973 56.100 0.190 0.000 0.960 202 R CB 0.173 30.530 30.300 0.095 0.000 0.856 202 R HN 0.667 nan 8.270 nan 0.000 0.436 203 E N 0.311 120.544 120.200 0.055 0.000 2.515 203 E HA -0.095 4.254 4.350 -0.001 0.000 0.201 203 E C 1.288 177.924 176.600 0.061 0.000 1.071 203 E CA 0.879 57.301 56.400 0.036 0.000 0.880 203 E CB -0.031 29.688 29.700 0.030 0.000 0.828 203 E HN 0.484 nan 8.360 nan 0.000 0.540 204 A N 1.111 123.990 122.820 0.098 0.000 2.206 204 A HA 0.126 4.445 4.320 -0.001 0.000 0.211 204 A C 1.091 178.816 177.584 0.234 0.000 1.158 204 A CA -0.023 52.124 52.037 0.183 0.000 0.761 204 A CB 0.118 19.291 19.000 0.289 0.000 0.801 204 A HN 0.085 nan 8.150 nan 0.000 0.473 205 V N 1.606 121.566 119.914 0.076 0.000 2.432 205 V HA 0.167 4.286 4.120 -0.001 0.000 0.275 205 V C 0.107 176.234 176.094 0.055 0.000 1.043 205 V CA -0.429 61.901 62.300 0.051 0.000 0.925 205 V CB 1.065 32.800 31.823 -0.148 0.000 0.985 205 V HN 0.625 nan 8.190 nan 0.000 0.466 206 Q N 3.216 123.071 119.800 0.091 0.000 2.185 206 Q HA 0.478 4.817 4.340 -0.001 0.000 0.225 206 Q C -0.273 175.745 176.000 0.030 0.000 0.983 206 Q CA -0.738 55.098 55.803 0.054 0.000 0.950 206 Q CB 1.115 29.893 28.738 0.066 0.000 1.176 206 Q HN 0.796 nan 8.270 nan 0.000 0.510 207 E N 0.251 120.460 120.200 0.015 0.000 2.244 207 E HA 0.156 4.505 4.350 -0.001 0.000 0.266 207 E C -0.964 175.640 176.600 0.006 0.000 0.914 207 E CA -0.685 55.715 56.400 0.000 0.000 0.794 207 E CB 0.886 30.578 29.700 -0.014 0.000 1.210 207 E HN 0.528 nan 8.360 nan 0.000 0.414 208 E N 1.581 121.781 120.200 0.000 0.000 2.249 208 E HA -0.219 4.130 4.350 -0.001 0.000 0.335 208 E C -0.076 176.528 176.600 0.006 0.000 0.669 208 E CA 0.566 56.968 56.400 0.003 0.000 1.245 208 E CB -0.085 29.611 29.700 -0.006 0.000 0.550 208 E HN 0.286 nan 8.360 nan 0.000 0.426 209 R N 3.025 123.533 120.500 0.013 0.000 3.907 209 R HA -0.060 4.280 4.340 -0.001 0.000 0.241 209 R C 0.411 176.716 176.300 0.009 0.000 1.784 209 R CA 0.370 56.478 56.100 0.012 0.000 1.509 209 R CB -0.226 30.084 30.300 0.017 0.000 1.275 209 R HN 0.486 nan 8.270 nan 0.000 0.642 210 Q N -1.075 118.728 119.800 0.005 0.000 2.855 210 Q HA 0.242 4.581 4.340 -0.001 0.000 0.297 210 Q C -0.806 175.194 176.000 -0.001 0.000 0.740 210 Q CA -0.443 55.362 55.803 0.003 0.000 1.027 210 Q CB 0.587 29.327 28.738 0.004 0.000 1.482 210 Q HN -0.001 nan 8.270 nan 0.000 0.373 211 R N -0.502 119.997 120.500 -0.002 0.000 2.778 211 R HA 0.629 4.968 4.340 -0.001 0.000 0.277 211 R C 0.638 176.935 176.300 -0.004 0.000 0.977 211 R CA -0.436 55.661 56.100 -0.005 0.000 0.950 211 R CB 1.557 31.853 30.300 -0.007 0.000 1.165 211 R HN 0.384 nan 8.270 nan 0.000 0.474 212 G N 0.926 109.722 108.800 -0.006 0.000 2.662 212 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.212 212 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.212 212 G C 0.089 174.985 174.900 -0.007 0.000 1.141 212 G CA -0.172 44.925 45.100 -0.006 0.000 0.797 212 G HN 0.671 nan 8.290 nan 0.000 0.531 213 K N 1.162 121.557 120.400 -0.008 0.000 3.196 213 K HA -0.208 4.111 4.320 -0.001 0.000 0.261 213 K C -0.960 175.635 176.600 -0.009 0.000 0.872 213 K CA 1.255 57.536 56.287 -0.009 0.000 0.645 213 K CB -2.126 30.369 32.500 -0.008 0.000 1.433 213 K HN 0.297 nan 8.250 nan 0.000 0.471 214 D N 0.457 120.852 120.400 -0.009 0.000 2.381 214 D HA 0.124 4.763 4.640 -0.001 0.000 0.245 214 D C 0.031 176.325 176.300 -0.010 0.000 1.297 214 D CA -0.551 53.444 54.000 -0.009 0.000 0.931 214 D CB 0.774 41.569 40.800 -0.007 0.000 1.334 214 D HN 0.236 nan 8.370 nan 0.000 0.535 215 R N 0.482 120.975 120.500 -0.012 0.000 2.346 215 R HA 0.057 4.397 4.340 -0.001 0.000 0.199 215 R C 0.304 176.596 176.300 -0.013 0.000 1.015 215 R CA 0.201 56.292 56.100 -0.015 0.000 1.058 215 R CB 0.091 30.380 30.300 -0.018 0.000 0.921 215 R HN 0.192 nan 8.270 nan 0.000 0.475 216 N N 1.674 120.368 118.700 -0.010 0.000 2.479 216 N HA 0.061 4.801 4.740 -0.001 0.000 0.285 216 N C -0.296 175.209 175.510 -0.007 0.000 1.075 216 N CA -0.055 52.990 53.050 -0.008 0.000 0.967 216 N CB 1.173 39.656 38.487 -0.007 0.000 1.137 216 N HN -0.031 nan 8.380 nan 0.000 0.472 217 E N 0.669 120.865 120.200 -0.006 0.000 2.354 217 E HA 0.041 4.391 4.350 -0.001 0.000 0.269 217 E C 0.011 176.608 176.600 -0.004 0.000 1.036 217 E CA -0.469 55.928 56.400 -0.005 0.000 0.876 217 E CB 0.398 30.095 29.700 -0.005 0.000 1.009 217 E HN 0.548 nan 8.360 nan 0.000 0.416 218 N N 1.896 120.594 118.700 -0.004 0.000 2.293 218 N HA -0.147 4.592 4.740 -0.001 0.000 0.253 218 N C 0.661 176.170 175.510 -0.002 0.000 1.248 218 N CA 0.774 53.823 53.050 -0.003 0.000 0.845 218 N CB 1.068 39.553 38.487 -0.003 0.000 1.073 218 N HN 0.798 nan 8.380 nan 0.000 0.464 219 E N -0.120 120.079 120.200 -0.001 0.000 3.387 219 E HA -0.314 4.035 4.350 -0.001 0.000 0.321 219 E C -1.147 175.453 176.600 -0.000 0.000 1.312 219 E CA 1.844 58.244 56.400 -0.001 0.000 1.632 219 E CB -1.235 28.465 29.700 -0.000 0.000 1.680 219 E HN 0.895 nan 8.360 nan 0.000 0.435 220 V N -0.675 119.240 119.914 0.001 0.000 2.686 220 V HA 0.628 4.748 4.120 -0.001 0.000 0.306 220 V C -0.502 175.593 176.094 0.002 0.000 1.065 220 V CA -0.152 62.149 62.300 0.002 0.000 0.894 220 V CB 1.575 33.400 31.823 0.003 0.000 1.004 220 V HN 0.486 nan 8.190 nan 0.000 0.424 221 E N 2.571 122.772 120.200 0.002 0.000 2.282 221 E HA 0.545 4.895 4.350 -0.001 0.000 0.247 221 E C -0.383 176.221 176.600 0.008 0.000 1.113 221 E CA 0.015 56.417 56.400 0.003 0.000 1.095 221 E CB 0.308 30.008 29.700 0.001 0.000 1.328 221 E HN 1.032 nan 8.360 nan 0.000 0.463 222 S N 1.366 117.071 115.700 0.009 0.000 3.941 222 S HA -0.139 4.330 4.470 -0.001 0.000 0.314 222 S C -0.317 174.290 174.600 0.012 0.000 1.071 222 S CA 0.157 58.365 58.200 0.014 0.000 0.826 222 S CB -1.630 61.581 63.200 0.018 0.000 0.795 222 S HN 0.821 nan 8.310 nan 0.000 0.622 223 T N 0.563 115.122 114.554 0.009 0.000 1.850 223 T HA 0.001 4.350 4.350 -0.001 0.000 0.500 223 T C 0.808 175.514 174.700 0.010 0.000 1.020 223 T CA 1.408 63.513 62.100 0.008 0.000 2.773 223 T CB -1.036 67.837 68.868 0.008 0.000 1.382 223 T HN 2.230 nan 8.240 nan 0.000 0.375 224 S N 0.806 116.511 115.700 0.008 0.000 3.635 224 S HA -0.281 4.188 4.470 -0.001 0.000 0.328 224 S C 1.172 175.779 174.600 0.012 0.000 1.135 224 S CA 1.245 59.451 58.200 0.010 0.000 0.942 224 S CB -2.447 60.760 63.200 0.011 0.000 0.930 224 S HN 2.478 nan 8.310 nan 0.000 0.512 225 S N -1.264 114.442 115.700 0.010 0.000 2.378 225 S HA -0.261 4.209 4.470 -0.001 0.000 0.240 225 S C 1.980 176.589 174.600 0.014 0.000 1.229 225 S CA 2.191 60.396 58.200 0.009 0.000 1.607 225 S CB -2.084 61.120 63.200 0.007 0.000 2.074 225 S HN 2.632 nan 8.310 nan 0.000 0.620 226 A N 0.079 122.911 122.820 0.019 0.000 4.414 226 A HA -0.482 3.838 4.320 -0.001 0.000 0.259 226 A C 1.195 178.800 177.584 0.035 0.000 0.774 226 A CA 2.751 54.803 52.037 0.026 0.000 1.184 226 A CB -2.415 16.600 19.000 0.025 0.000 1.070 226 A HN 1.350 nan 8.150 nan 0.000 0.747 227 N N -2.274 116.444 118.700 0.029 0.000 2.806 227 N HA -0.247 4.492 4.740 -0.001 0.000 0.227 227 N C -0.291 175.243 175.510 0.040 0.000 0.807 227 N CA 1.707 54.778 53.050 0.035 0.000 1.400 227 N CB -0.686 37.838 38.487 0.062 0.000 0.942 227 N HN 0.791 nan 8.380 nan 0.000 0.607 228 E N 1.031 121.257 120.200 0.044 0.000 2.884 228 E HA 0.148 4.498 4.350 -0.001 0.000 0.221 228 E C -0.581 176.034 176.600 0.025 0.000 1.137 228 E CA 0.014 56.440 56.400 0.043 0.000 1.160 228 E CB 0.718 30.455 29.700 0.063 0.000 1.385 228 E HN 0.262 nan 8.360 nan 0.000 0.442 229 D N 0.464 120.861 120.400 -0.006 0.000 2.354 229 D HA 0.028 4.667 4.640 -0.001 0.000 0.209 229 D C 0.282 176.506 176.300 -0.127 0.000 1.015 229 D CA 0.339 54.323 54.000 -0.026 0.000 0.867 229 D CB 0.393 41.167 40.800 -0.043 0.000 0.933 229 D HN 0.175 nan 8.370 nan 0.000 0.520 230 M N 1.454 121.000 119.600 -0.091 0.000 2.067 230 M HA 0.265 4.744 4.480 -0.001 0.000 0.214 230 M C -2.750 173.550 176.300 0.001 0.000 0.891 230 M CA -2.300 52.944 55.300 -0.093 0.000 0.697 230 M CB 1.573 34.116 32.600 -0.095 0.000 1.616 230 M HN -0.357 nan 8.290 nan 0.000 0.354 231 P HA -0.014 nan 4.420 nan 0.000 0.262 231 P C 0.848 178.189 177.300 0.068 0.000 1.199 231 P CA 0.136 63.272 63.100 0.059 0.000 0.763 231 P CB 0.820 32.557 31.700 0.062 0.000 0.790 232 V N 3.662 123.631 119.914 0.093 0.000 2.469 232 V HA -0.250 3.869 4.120 -0.001 0.000 0.251 232 V C 2.243 178.390 176.094 0.089 0.000 1.064 232 V CA 2.038 64.391 62.300 0.089 0.000 1.066 232 V CB -1.186 30.741 31.823 0.175 0.000 0.667 232 V HN 0.439 nan 8.190 nan 0.000 0.461 233 E N 0.155 120.418 120.200 0.105 0.000 2.051 233 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 233 E C 2.328 178.971 176.600 0.073 0.000 0.991 233 E CA 0.970 57.425 56.400 0.093 0.000 0.799 233 E CB -0.414 29.336 29.700 0.084 0.000 0.748 233 E HN 0.366 nan 8.360 nan 0.000 0.449 234 R N 0.524 121.063 120.500 0.065 0.000 2.096 234 R HA -0.090 4.249 4.340 -0.001 0.000 0.240 234 R C 2.286 178.618 176.300 0.055 0.000 1.139 234 R CA 1.259 57.392 56.100 0.055 0.000 0.952 234 R CB -0.830 29.502 30.300 0.052 0.000 0.854 234 R HN 0.278 nan 8.270 nan 0.000 0.436 235 I N 0.294 120.899 120.570 0.058 0.000 2.113 235 I HA -0.277 3.892 4.170 -0.001 0.000 0.238 235 I C 2.325 178.501 176.117 0.099 0.000 1.070 235 I CA 1.031 62.380 61.300 0.082 0.000 1.332 235 I CB -0.542 37.498 38.000 0.068 0.000 1.044 235 I HN 0.156 nan 8.210 nan 0.000 0.402 236 L N 1.514 122.775 121.223 0.065 0.000 2.010 236 L HA -0.293 4.046 4.340 -0.001 0.000 0.219 236 L C 2.399 179.311 176.870 0.069 0.000 1.077 236 L CA 2.312 57.187 54.840 0.058 0.000 0.773 236 L CB -0.888 41.213 42.059 0.070 0.000 0.892 236 L HN 0.382 nan 8.230 nan 0.000 0.436 237 E N 0.136 120.379 120.200 0.072 0.000 2.038 237 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 237 E C 2.224 178.878 176.600 0.089 0.000 1.000 237 E CA 1.394 57.836 56.400 0.069 0.000 0.803 237 E CB -0.299 29.437 29.700 0.059 0.000 0.750 237 E HN 0.685 nan 8.360 nan 0.000 0.448 238 A N 1.466 124.351 122.820 0.109 0.000 1.986 238 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 238 A C 1.995 179.754 177.584 0.292 0.000 1.171 238 A CA 1.437 53.578 52.037 0.175 0.000 0.640 238 A CB -0.323 18.748 19.000 0.118 0.000 0.811 238 A HN 0.099 nan 8.150 nan 0.000 0.451 239 E N -0.438 119.876 120.200 0.189 0.000 2.230 239 E HA 0.030 4.380 4.350 -0.001 0.000 0.192 239 E C 1.791 178.408 176.600 0.029 0.000 0.987 239 E CA 0.462 56.901 56.400 0.066 0.000 0.841 239 E CB -0.125 29.569 29.700 -0.010 0.000 0.783 239 E HN 0.704 nan 8.360 nan 0.000 0.481 240 L N 0.378 121.634 121.223 0.054 0.000 2.492 240 L HA 0.114 4.453 4.340 -0.001 0.000 0.223 240 L C 1.335 178.235 176.870 0.051 0.000 1.132 240 L CA -0.169 54.697 54.840 0.044 0.000 0.850 240 L CB -0.243 41.844 42.059 0.047 0.000 0.966 240 L HN -0.093 nan 8.230 nan 0.000 0.454 265 V N 1.289 121.187 119.914 -0.026 0.000 2.436 265 V HA -0.040 4.079 4.120 -0.001 0.000 0.240 265 V C 2.296 178.382 176.094 -0.013 0.000 1.040 265 V CA 2.409 64.703 62.300 -0.010 0.000 1.052 265 V CB -1.041 30.735 31.823 -0.078 0.000 0.707 265 V HN 0.280 nan 8.190 nan 0.000 0.469 266 T N 1.240 115.765 114.554 -0.049 0.000 2.918 266 T HA -0.155 4.194 4.350 -0.001 0.000 0.271 266 T C 1.598 176.295 174.700 -0.004 0.000 1.104 266 T CA 1.411 63.492 62.100 -0.031 0.000 1.114 266 T CB -0.354 68.486 68.868 -0.047 0.000 0.855 266 T HN 0.471 nan 8.240 nan 0.000 0.518 267 N N 0.948 119.646 118.700 -0.003 0.000 2.290 267 N HA 0.139 4.879 4.740 -0.001 0.000 0.179 267 N C 1.868 177.383 175.510 0.008 0.000 1.016 267 N CA 0.547 53.600 53.050 0.004 0.000 0.871 267 N CB -0.220 38.269 38.487 0.002 0.000 0.987 267 N HN 0.369 nan 8.380 nan 0.000 0.431 268 I N 1.385 121.961 120.570 0.011 0.000 2.099 268 I HA -0.301 3.868 4.170 -0.001 0.000 0.239 268 I C 1.948 178.081 176.117 0.026 0.000 1.066 268 I CA 1.065 62.366 61.300 0.002 0.000 1.324 268 I CB -0.516 37.500 38.000 0.027 0.000 1.037 268 I HN 0.113 nan 8.210 nan 0.000 0.401 269 C N 0.197 119.531 119.300 0.056 0.000 2.401 269 C HA -0.197 4.263 4.460 -0.001 0.000 0.286 269 C C 2.759 177.791 174.990 0.070 0.000 1.332 269 C CA 0.697 59.762 59.018 0.078 0.000 1.795 269 C CB -1.334 26.456 27.740 0.083 0.000 1.922 269 C HN 0.542 nan 8.230 nan 0.000 0.520 270 Q N 1.250 121.080 119.800 0.050 0.000 2.119 270 Q HA -0.016 4.323 4.340 -0.001 0.000 0.201 270 Q C 2.336 178.373 176.000 0.062 0.000 0.972 270 Q CA 1.977 57.812 55.803 0.053 0.000 0.847 270 Q CB -0.420 28.338 28.738 0.033 0.000 0.903 270 Q HN 0.643 nan 8.270 nan 0.000 0.433 271 A N 0.160 123.006 122.820 0.044 0.000 1.873 271 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 271 A C 2.234 179.866 177.584 0.080 0.000 1.186 271 A CA 1.708 53.771 52.037 0.043 0.000 0.616 271 A CB -1.269 17.726 19.000 -0.009 0.000 0.823 271 A HN 0.460 nan 8.150 nan 0.000 0.442 272 A N 0.397 123.268 122.820 0.085 0.000 1.852 272 A HA -0.325 3.994 4.320 -0.001 0.000 0.217 272 A C 1.831 179.481 177.584 0.110 0.000 1.215 272 A CA 2.592 54.696 52.037 0.111 0.000 0.641 272 A CB -1.269 17.809 19.000 0.130 0.000 0.838 272 A HN 0.610 nan 8.150 nan 0.000 0.450 273 D N -1.057 119.421 120.400 0.129 0.000 2.137 273 D HA -0.252 4.387 4.640 -0.001 0.000 0.189 273 D C 2.039 178.593 176.300 0.423 0.000 0.998 273 D CA 2.158 56.305 54.000 0.245 0.000 0.839 273 D CB -0.097 40.861 40.800 0.263 0.000 0.962 273 D HN 0.299 nan 8.370 nan 0.000 0.446 274 K N -0.191 120.379 120.400 0.283 0.000 2.089 274 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 274 K C 2.027 178.802 176.600 0.293 0.000 1.048 274 K CA 1.481 57.910 56.287 0.236 0.000 0.926 274 K CB -0.215 32.352 32.500 0.112 0.000 0.714 274 K HN 0.322 nan 8.250 nan 0.000 0.448 275 Q N 0.155 120.082 119.800 0.212 0.000 2.311 275 Q HA 0.019 4.359 4.340 -0.001 0.000 0.203 275 Q C 2.131 178.226 176.000 0.158 0.000 0.954 275 Q CA 0.405 56.308 55.803 0.167 0.000 0.885 275 Q CB 0.094 28.899 28.738 0.112 0.000 0.963 275 Q HN 0.375 nan 8.270 nan 0.000 0.471 276 L N -0.589 120.705 121.223 0.118 0.000 2.376 276 L HA -0.077 4.262 4.340 -0.001 0.000 0.219 276 L C 1.305 178.172 176.870 -0.005 0.000 1.133 276 L CA 0.525 55.272 54.840 -0.157 0.000 0.816 276 L CB -0.150 41.493 42.059 -0.692 0.000 0.933 276 L HN 0.128 nan 8.230 nan 0.000 0.449 277 F N -1.347 118.769 119.950 0.277 0.000 2.664 277 F HA -0.037 4.490 4.527 -0.001 0.000 0.296 277 F C 2.418 178.324 175.800 0.175 0.000 1.125 277 F CA 0.608 58.783 58.000 0.291 0.000 1.444 277 F CB -0.673 38.437 39.000 0.184 0.000 1.114 277 F HN -0.068 nan 8.300 nan 0.000 0.576 278 T N 0.709 115.444 114.554 0.301 0.000 2.812 278 T HA -0.108 4.241 4.350 -0.001 0.000 0.264 278 T C 2.261 177.076 174.700 0.191 0.000 1.042 278 T CA 0.995 63.217 62.100 0.204 0.000 1.140 278 T CB -0.473 68.485 68.868 0.150 0.000 0.870 278 T HN 0.165 nan 8.240 nan 0.000 0.445 279 L N 1.013 122.338 121.223 0.169 0.000 2.043 279 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 279 L C 2.615 179.578 176.870 0.154 0.000 1.075 279 L CA 1.101 56.062 54.840 0.201 0.000 0.752 279 L CB -0.767 41.373 42.059 0.135 0.000 0.891 279 L HN 0.170 nan 8.230 nan 0.000 0.432 280 V N -0.564 119.423 119.914 0.121 0.000 2.490 280 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 280 V C 2.394 178.497 176.094 0.015 0.000 1.061 280 V CA 1.817 64.152 62.300 0.059 0.000 1.064 280 V CB -0.411 31.484 31.823 0.120 0.000 0.670 280 V HN 0.420 nan 8.190 nan 0.000 0.461 281 E N -0.436 119.815 120.200 0.084 0.000 2.028 281 E HA -0.228 4.122 4.350 -0.001 0.000 0.190 281 E C 1.844 178.469 176.600 0.041 0.000 0.984 281 E CA 1.638 58.081 56.400 0.070 0.000 0.800 281 E CB -0.414 29.355 29.700 0.115 0.000 0.758 281 E HN 0.610 nan 8.360 nan 0.000 0.448 282 W N 1.344 122.600 121.300 -0.074 0.000 2.315 282 W HA -0.229 4.431 4.660 -0.001 0.000 0.323 282 W C 2.207 178.609 176.519 -0.196 0.000 1.233 282 W CA 2.944 60.223 57.345 -0.110 0.000 1.267 282 W CB -1.030 28.364 29.460 -0.110 0.000 1.160 282 W HN 0.138 nan 8.180 nan 0.000 0.474 283 A N 0.607 122.993 122.820 -0.723 0.000 1.908 283 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 283 A C 2.135 179.138 177.584 -0.968 0.000 1.181 283 A CA 2.306 53.560 52.037 -1.305 0.000 0.627 283 A CB -1.154 17.061 19.000 -1.308 0.000 0.818 283 A HN 0.470 nan 8.150 nan 0.000 0.445 284 K N -0.559 119.532 120.400 -0.514 0.000 2.113 284 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 284 K C 2.245 178.748 176.600 -0.161 0.000 1.047 284 K CA 1.770 57.930 56.287 -0.212 0.000 0.928 284 K CB -0.164 32.287 32.500 -0.081 0.000 0.716 284 K HN 0.458 nan 8.250 nan 0.000 0.446 285 R N 0.173 120.540 120.500 -0.222 0.000 2.200 285 R HA 0.068 4.408 4.340 -0.001 0.000 0.208 285 R C 0.113 176.310 176.300 -0.171 0.000 1.033 285 R CA 0.030 56.045 56.100 -0.143 0.000 1.000 285 R CB 0.251 30.500 30.300 -0.085 0.000 0.906 285 R HN 0.082 nan 8.270 nan 0.000 0.462 286 I N 4.855 125.211 120.570 -0.358 0.000 2.517 286 I HA 0.087 4.256 4.170 -0.001 0.000 0.285 286 I C -1.881 174.234 176.117 -0.003 0.000 1.106 286 I CA -2.431 58.703 61.300 -0.277 0.000 1.402 286 I CB 0.592 38.238 38.000 -0.591 0.000 1.399 286 I HN 0.061 nan 8.210 nan 0.000 0.535 287 P HA -0.122 nan 4.420 nan 0.000 0.268 287 P C 0.028 177.569 177.300 0.403 0.000 1.189 287 P CA 0.445 63.689 63.100 0.240 0.000 0.771 287 P CB 0.206 32.039 31.700 0.221 0.000 0.822 288 H N -1.790 117.337 119.070 0.096 0.000 3.888 288 H HA -0.234 4.321 4.556 -0.001 0.000 0.200 288 H C 0.926 176.328 175.328 0.122 0.000 0.974 288 H CA 1.473 57.554 56.048 0.055 0.000 1.220 288 H CB -2.607 27.125 29.762 -0.050 0.000 1.120 288 H HN 0.461 nan 8.280 nan 0.000 0.335 289 F N 0.925 121.010 119.950 0.224 0.000 2.128 289 F HA -0.102 4.424 4.527 -0.001 0.000 0.295 289 F C 2.275 178.121 175.800 0.077 0.000 1.100 289 F CA 1.621 59.740 58.000 0.199 0.000 1.260 289 F CB -0.048 38.994 39.000 0.071 0.000 1.009 289 F HN 0.088 nan 8.300 nan 0.000 0.476 290 S N 0.231 116.121 115.700 0.316 0.000 2.442 290 S HA -0.217 4.253 4.470 -0.001 0.000 0.236 290 S C 1.594 176.214 174.600 0.033 0.000 1.007 290 S CA 1.296 59.601 58.200 0.175 0.000 0.965 290 S CB -0.704 62.576 63.200 0.133 0.000 0.773 290 S HN 0.686 nan 8.310 nan 0.000 0.504 291 E N 0.733 120.929 120.200 -0.006 0.000 2.502 291 E HA 0.099 4.448 4.350 -0.001 0.000 0.194 291 E C 0.209 176.757 176.600 -0.088 0.000 1.062 291 E CA 0.051 56.413 56.400 -0.063 0.000 0.867 291 E CB -0.115 29.513 29.700 -0.120 0.000 0.888 291 E HN 0.388 nan 8.360 nan 0.000 0.510 292 L N 1.781 122.932 121.223 -0.121 0.000 2.379 292 L HA 0.346 4.686 4.340 -0.001 0.000 0.269 292 L C -2.117 174.669 176.870 -0.141 0.000 1.084 292 L CA -2.548 52.192 54.840 -0.166 0.000 0.802 292 L CB 0.828 42.715 42.059 -0.286 0.000 1.175 292 L HN -0.154 nan 8.230 nan 0.000 0.448 293 P HA -0.070 nan 4.420 nan 0.000 0.260 293 P C 0.787 178.040 177.300 -0.079 0.000 1.185 293 P CA 0.273 63.325 63.100 -0.079 0.000 0.763 293 P CB 0.437 32.096 31.700 -0.067 0.000 0.776 294 L N 2.924 124.120 121.223 -0.046 0.000 2.357 294 L HA -0.258 4.081 4.340 -0.001 0.000 0.220 294 L C 1.263 178.127 176.870 -0.010 0.000 1.123 294 L CA 1.690 56.519 54.840 -0.019 0.000 0.782 294 L CB -0.101 41.960 42.059 0.003 0.000 0.910 294 L HN 0.385 nan 8.230 nan 0.000 0.442 295 D N -0.397 119.991 120.400 -0.021 0.000 2.144 295 D HA -0.141 4.499 4.640 -0.001 0.000 0.207 295 D C 1.547 177.840 176.300 -0.011 0.000 0.970 295 D CA 1.207 55.203 54.000 -0.007 0.000 0.853 295 D CB -0.087 40.708 40.800 -0.009 0.000 1.007 295 D HN 0.387 nan 8.370 nan 0.000 0.469 296 D N 1.152 121.526 120.400 -0.042 0.000 2.221 296 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 296 D C 2.083 178.341 176.300 -0.069 0.000 0.982 296 D CA 0.716 54.684 54.000 -0.053 0.000 0.857 296 D CB -0.224 40.525 40.800 -0.085 0.000 0.934 296 D HN 0.361 nan 8.370 nan 0.000 0.475 297 Q N -0.008 119.723 119.800 -0.114 0.000 2.119 297 Q HA -0.069 4.270 4.340 -0.001 0.000 0.201 297 Q C 2.284 178.371 176.000 0.145 0.000 0.972 297 Q CA 0.853 56.598 55.803 -0.096 0.000 0.847 297 Q CB 0.141 28.850 28.738 -0.047 0.000 0.903 297 Q HN 0.225 nan 8.270 nan 0.000 0.433 298 V N 0.907 120.879 119.914 0.098 0.000 2.379 298 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 298 V C 2.146 178.308 176.094 0.115 0.000 1.044 298 V CA 1.316 63.687 62.300 0.119 0.000 1.036 298 V CB -0.459 31.415 31.823 0.084 0.000 0.664 298 V HN 0.307 nan 8.190 nan 0.000 0.453 299 I N -0.194 120.425 120.570 0.081 0.000 2.163 299 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 299 I C 2.425 178.605 176.117 0.104 0.000 1.085 299 I CA 1.693 63.040 61.300 0.079 0.000 1.347 299 I CB -0.395 37.633 38.000 0.048 0.000 1.044 299 I HN 0.245 nan 8.210 nan 0.000 0.408 300 L N 0.118 121.407 121.223 0.111 0.000 2.012 300 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 300 L C 2.509 179.491 176.870 0.188 0.000 1.073 300 L CA 1.494 56.424 54.840 0.149 0.000 0.748 300 L CB -0.415 41.751 42.059 0.179 0.000 0.891 300 L HN 0.285 nan 8.230 nan 0.000 0.431 301 L N -1.179 120.181 121.223 0.228 0.000 2.313 301 L HA -0.084 4.255 4.340 -0.001 0.000 0.214 301 L C 2.774 179.789 176.870 0.242 0.000 1.119 301 L CA 0.371 55.344 54.840 0.223 0.000 0.809 301 L CB -0.282 41.908 42.059 0.219 0.000 0.933 301 L HN 0.174 nan 8.230 nan 0.000 0.449 302 R N -0.064 120.565 120.500 0.216 0.000 2.073 302 R HA 0.033 4.372 4.340 -0.001 0.000 0.229 302 R C 2.155 178.654 176.300 0.331 0.000 1.120 302 R CA 1.345 57.604 56.100 0.265 0.000 0.967 302 R CB -0.659 29.742 30.300 0.170 0.000 0.862 302 R HN 0.267 nan 8.270 nan 0.000 0.436 303 A N -0.255 122.675 122.820 0.184 0.000 2.168 303 A HA 0.070 4.390 4.320 -0.001 0.000 0.215 303 A C 1.690 179.282 177.584 0.013 0.000 1.152 303 A CA 1.442 53.538 52.037 0.098 0.000 0.716 303 A CB -0.106 18.935 19.000 0.068 0.000 0.794 303 A HN 0.410 nan 8.150 nan 0.000 0.465 304 G N -1.663 107.164 108.800 0.045 0.000 3.443 304 G HA2 0.135 4.094 3.960 -0.001 0.000 0.252 304 G HA3 0.135 4.094 3.960 -0.001 0.000 0.252 304 G C 1.123 175.965 174.900 -0.097 0.000 1.015 304 G CA 0.470 45.535 45.100 -0.057 0.000 0.891 304 G HN 0.642 nan 8.290 nan 0.000 0.510 305 W N 1.876 123.145 121.300 -0.052 0.000 2.318 305 W HA -0.229 4.431 4.660 -0.000 0.000 0.313 305 W C 1.427 177.886 176.519 -0.100 0.000 1.221 305 W CA 1.067 58.358 57.345 -0.090 0.000 1.266 305 W CB -0.998 28.372 29.460 -0.151 0.000 1.150 305 W HN 0.262 nan 8.180 nan 0.000 0.496 306 N N 1.139 118.961 118.700 -1.464 0.000 2.011 306 N HA -0.280 4.460 4.740 -0.001 0.000 0.199 306 N C 1.789 176.920 175.510 -0.632 0.000 1.047 306 N CA 3.093 55.266 53.050 -1.462 0.000 0.863 306 N CB -0.767 36.829 38.487 -1.485 0.000 1.056 306 N HN 0.367 nan 8.380 nan 0.000 0.427 307 E N -0.275 119.644 120.200 -0.468 0.000 2.047 307 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 307 E C 2.192 178.629 176.600 -0.271 0.000 0.987 307 E CA 0.857 57.066 56.400 -0.318 0.000 0.799 307 E CB -0.176 29.377 29.700 -0.246 0.000 0.752 307 E HN 0.381 nan 8.360 nan 0.000 0.449 308 L N 0.811 121.899 121.223 -0.225 0.000 1.990 308 L HA -0.265 4.074 4.340 -0.001 0.000 0.213 308 L C 2.582 179.306 176.870 -0.243 0.000 1.072 308 L CA 1.176 55.883 54.840 -0.222 0.000 0.755 308 L CB -0.505 41.475 42.059 -0.131 0.000 0.889 308 L HN 0.206 nan 8.230 nan 0.000 0.432 309 L N -0.591 120.538 121.223 -0.157 0.000 2.079 309 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 309 L C 2.468 179.271 176.870 -0.113 0.000 1.081 309 L CA 1.378 56.176 54.840 -0.070 0.000 0.752 309 L CB -0.343 41.760 42.059 0.073 0.000 0.896 309 L HN 0.259 nan 8.230 nan 0.000 0.433 310 I N -0.370 120.056 120.570 -0.241 0.000 2.233 310 I HA -0.226 3.943 4.170 -0.001 0.000 0.243 310 I C 2.651 178.318 176.117 -0.750 0.000 1.093 310 I CA 1.061 62.044 61.300 -0.527 0.000 1.380 310 I CB -0.446 37.312 38.000 -0.403 0.000 1.067 310 I HN 0.173 nan 8.210 nan 0.000 0.413 311 A N 0.696 123.236 122.820 -0.466 0.000 2.178 311 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 311 A C 2.422 179.786 177.584 -0.367 0.000 1.157 311 A CA 1.820 53.619 52.037 -0.397 0.000 0.689 311 A CB -0.578 18.241 19.000 -0.302 0.000 0.787 311 A HN 0.568 nan 8.150 nan 0.000 0.465 312 S N 0.133 115.614 115.700 -0.364 0.000 2.348 312 S HA -0.102 4.367 4.470 -0.001 0.000 0.219 312 S C 1.831 176.353 174.600 -0.131 0.000 1.033 312 S CA 1.159 59.205 58.200 -0.257 0.000 0.974 312 S CB -1.042 62.029 63.200 -0.215 0.000 0.868 312 S HN 0.905 nan 8.310 nan 0.000 0.459 313 F N 3.167 123.059 119.950 -0.096 0.000 2.456 313 F HA 0.216 4.743 4.527 -0.001 0.000 0.298 313 F C 2.240 177.995 175.800 -0.075 0.000 1.104 313 F CA 0.593 58.550 58.000 -0.072 0.000 1.435 313 F CB -0.803 38.151 39.000 -0.076 0.000 1.078 313 F HN 0.334 nan 8.300 nan 0.000 0.546 314 S N -0.853 114.479 115.700 -0.613 0.000 2.474 314 S HA -0.236 4.234 4.470 -0.001 0.000 0.235 314 S C 1.996 176.513 174.600 -0.137 0.000 0.997 314 S CA 1.093 59.069 58.200 -0.374 0.000 0.949 314 S CB -1.167 61.714 63.200 -0.532 0.000 0.766 314 S HN 0.738 nan 8.310 nan 0.000 0.517 315 H N 1.853 120.815 119.070 -0.181 0.000 2.418 315 H HA 0.227 4.783 4.556 -0.001 0.000 0.300 315 H C 2.232 177.524 175.328 -0.060 0.000 1.041 315 H CA 1.017 56.994 56.048 -0.118 0.000 1.364 315 H CB -0.228 29.453 29.762 -0.134 0.000 1.439 315 H HN 0.477 nan 8.280 nan 0.000 0.540 316 R N 0.565 121.142 120.500 0.128 0.000 2.241 316 R HA -0.023 4.317 4.340 -0.001 0.000 0.224 316 R C 0.911 177.216 176.300 0.008 0.000 1.101 316 R CA 1.163 57.318 56.100 0.092 0.000 0.995 316 R CB 0.055 30.420 30.300 0.109 0.000 0.870 316 R HN 0.066 nan 8.270 nan 0.000 0.463 317 S N 0.669 116.369 115.700 0.000 0.000 2.660 317 S HA 0.182 4.651 4.470 -0.001 0.000 0.227 317 S C 0.243 174.804 174.600 -0.065 0.000 0.948 317 S CA -0.416 57.775 58.200 -0.016 0.000 0.948 317 S CB -0.010 63.211 63.200 0.036 0.000 0.779 317 S HN 0.155 nan 8.310 nan 0.000 0.487 318 I N 2.295 122.787 120.570 -0.129 0.000 2.892 318 I HA 0.152 4.321 4.170 -0.001 0.000 0.287 318 I C 1.316 177.388 176.117 -0.074 0.000 1.205 318 I CA 0.498 61.710 61.300 -0.147 0.000 1.409 318 I CB -0.675 37.175 38.000 -0.249 0.000 1.367 318 I HN 0.360 nan 8.210 nan 0.000 0.597 319 A N 4.381 127.171 122.820 -0.051 0.000 5.471 319 A HA -0.243 4.076 4.320 -0.001 0.000 0.292 319 A C 0.794 178.376 177.584 -0.003 0.000 2.024 319 A CA 0.847 52.874 52.037 -0.016 0.000 0.716 319 A CB -2.025 16.972 19.000 -0.005 0.000 1.221 319 A HN 1.245 nan 8.150 nan 0.000 0.364 320 V N 0.357 120.285 119.914 0.022 0.000 5.674 320 V HA -0.207 3.912 4.120 -0.001 0.000 0.156 320 V C 0.859 176.969 176.094 0.026 0.000 0.726 320 V CA 1.805 64.131 62.300 0.043 0.000 0.518 320 V CB -1.801 30.033 31.823 0.017 0.000 0.181 320 V HN 0.851 nan 8.190 nan 0.000 0.381 321 K N 1.786 122.203 120.400 0.029 0.000 2.202 321 K HA 0.170 4.489 4.320 -0.001 0.000 0.264 321 K C 1.012 177.598 176.600 -0.023 0.000 1.010 321 K CA 0.087 56.380 56.287 0.010 0.000 0.940 321 K CB 0.458 32.970 32.500 0.020 0.000 0.983 321 K HN 0.626 nan 8.250 nan 0.000 0.475 322 D N -0.223 120.144 120.400 -0.055 0.000 3.059 322 D HA -0.184 4.455 4.640 -0.001 0.000 0.220 322 D C 0.301 176.353 176.300 -0.414 0.000 1.169 322 D CA 1.707 55.598 54.000 -0.180 0.000 0.902 322 D CB -0.808 39.893 40.800 -0.164 0.000 1.116 322 D HN 0.764 nan 8.370 nan 0.000 0.417 323 G N -0.504 108.218 108.800 -0.131 0.000 2.600 323 G HA2 0.679 4.638 3.960 -0.001 0.000 0.293 323 G HA3 0.679 4.638 3.960 -0.001 0.000 0.293 323 G C -1.132 173.817 174.900 0.083 0.000 1.408 323 G CA -0.337 44.761 45.100 -0.003 0.000 0.782 323 G HN 0.316 nan 8.290 nan 0.000 0.482 324 I N -2.420 118.221 120.570 0.118 0.000 2.913 324 I HA 0.693 4.863 4.170 -0.001 0.000 0.302 324 I C -1.599 174.470 176.117 -0.080 0.000 1.246 324 I CA -1.367 59.946 61.300 0.022 0.000 1.010 324 I CB 2.259 40.264 38.000 0.008 0.000 1.259 324 I HN 0.244 nan 8.210 nan 0.000 0.434 325 L N 5.149 126.282 121.223 -0.151 0.000 2.262 325 L HA 0.490 4.830 4.340 -0.001 0.000 0.288 325 L C 0.077 176.848 176.870 -0.164 0.000 1.035 325 L CA -0.194 54.504 54.840 -0.236 0.000 0.820 325 L CB 0.894 42.787 42.059 -0.277 0.000 1.204 325 L HN 0.472 nan 8.230 nan 0.000 0.424 326 L N 2.219 123.347 121.223 -0.159 0.000 2.473 326 L HA 0.146 4.485 4.340 -0.001 0.000 0.268 326 L C 1.781 178.606 176.870 -0.075 0.000 1.215 326 L CA -0.120 54.621 54.840 -0.163 0.000 0.823 326 L CB 0.448 42.437 42.059 -0.116 0.000 1.099 326 L HN 0.840 nan 8.230 nan 0.000 0.483 327 A N 1.089 123.885 122.820 -0.039 0.000 2.139 327 A HA -0.181 4.139 4.320 -0.001 0.000 0.221 327 A C 2.015 179.607 177.584 0.012 0.000 1.159 327 A CA 2.189 54.230 52.037 0.007 0.000 0.662 327 A CB -0.837 18.184 19.000 0.034 0.000 0.796 327 A HN 0.961 nan 8.150 nan 0.000 0.463 328 T N -5.085 109.473 114.554 0.008 0.000 2.939 328 T HA 0.424 4.774 4.350 -0.001 0.000 0.254 328 T C 1.431 176.147 174.700 0.027 0.000 1.041 328 T CA 1.412 63.524 62.100 0.020 0.000 1.142 328 T CB 0.229 69.109 68.868 0.021 0.000 0.874 328 T HN 1.195 nan 8.240 nan 0.000 0.452 329 G N 0.492 109.308 108.800 0.027 0.000 3.942 329 G HA2 0.109 4.068 3.960 -0.001 0.000 0.219 329 G HA3 0.109 4.068 3.960 -0.001 0.000 0.219 329 G C -0.105 174.872 174.900 0.127 0.000 0.869 329 G CA -0.654 44.486 45.100 0.066 0.000 0.851 329 G HN 0.446 nan 8.290 nan 0.000 0.560 330 L N 1.818 123.092 121.223 0.085 0.000 2.453 330 L HA 0.370 4.709 4.340 -0.001 0.000 0.272 330 L C 0.500 177.451 176.870 0.135 0.000 1.182 330 L CA -0.370 54.547 54.840 0.128 0.000 0.858 330 L CB 0.510 42.605 42.059 0.062 0.000 1.120 330 L HN 0.109 nan 8.230 nan 0.000 0.474 331 H N 1.628 120.719 119.070 0.036 0.000 2.595 331 H HA 0.178 4.733 4.556 -0.001 0.000 0.264 331 H C -0.386 174.995 175.328 0.088 0.000 1.503 331 H CA -0.512 55.573 56.048 0.061 0.000 1.142 331 H CB -0.207 29.598 29.762 0.070 0.000 1.554 331 H HN 0.232 nan 8.280 nan 0.000 0.501 332 V N 2.512 122.512 119.914 0.143 0.000 2.613 332 V HA -0.163 3.957 4.120 -0.001 0.000 0.289 332 V C 1.044 177.237 176.094 0.165 0.000 0.985 332 V CA 0.726 63.099 62.300 0.122 0.000 1.181 332 V CB -0.765 31.127 31.823 0.115 0.000 0.883 332 V HN 0.652 nan 8.190 nan 0.000 0.465 333 H N 5.625 124.714 119.070 0.031 0.000 2.482 333 H HA 0.275 4.831 4.556 -0.001 0.000 0.344 333 H C 1.162 176.419 175.328 -0.118 0.000 1.151 333 H CA -0.348 55.721 56.048 0.035 0.000 1.300 333 H CB 0.993 30.779 29.762 0.039 0.000 1.494 333 H HN 0.672 nan 8.280 nan 0.000 0.542 334 R N 2.274 122.681 120.500 -0.154 0.000 2.235 334 R HA -0.315 4.024 4.340 -0.001 0.000 0.222 334 R C 1.682 178.035 176.300 0.089 0.000 1.095 334 R CA 2.832 58.901 56.100 -0.052 0.000 0.863 334 R CB -0.579 29.779 30.300 0.096 0.000 0.824 334 R HN 0.852 nan 8.270 nan 0.000 0.432 335 N N 0.036 118.878 118.700 0.237 0.000 2.310 335 N HA -0.229 4.511 4.740 -0.001 0.000 0.193 335 N C 1.523 177.096 175.510 0.105 0.000 1.001 335 N CA 1.850 54.968 53.050 0.113 0.000 0.890 335 N CB -0.715 37.778 38.487 0.011 0.000 0.972 335 N HN 0.236 nan 8.380 nan 0.000 0.445 336 S N -1.399 114.327 115.700 0.043 0.000 2.507 336 S HA 0.200 4.669 4.470 -0.001 0.000 0.235 336 S C 1.632 176.180 174.600 -0.087 0.000 0.988 336 S CA 0.628 58.812 58.200 -0.027 0.000 0.944 336 S CB -0.343 62.840 63.200 -0.029 0.000 0.762 336 S HN 0.638 nan 8.310 nan 0.000 0.526 337 A N 0.314 123.041 122.820 -0.156 0.000 1.909 337 A HA 0.193 4.512 4.320 -0.001 0.000 0.209 337 A C 1.572 179.095 177.584 -0.101 0.000 1.247 337 A CA 0.828 52.726 52.037 -0.231 0.000 0.660 337 A CB -0.970 17.693 19.000 -0.562 0.000 0.910 337 A HN 0.600 nan 8.150 nan 0.000 0.465 338 H N 1.604 120.630 119.070 -0.073 0.000 2.400 338 H HA -0.181 4.374 4.556 -0.001 0.000 0.295 338 H C 2.550 177.874 175.328 -0.007 0.000 1.118 338 H CA 2.117 58.156 56.048 -0.015 0.000 1.256 338 H CB -0.401 29.357 29.762 -0.006 0.000 1.365 338 H HN 0.625 nan 8.280 nan 0.000 0.502 339 S N 0.015 115.776 115.700 0.101 0.000 2.368 339 S HA -0.136 4.333 4.470 -0.001 0.000 0.225 339 S C 2.415 177.033 174.600 0.029 0.000 1.030 339 S CA 0.855 59.085 58.200 0.050 0.000 0.999 339 S CB -0.567 62.647 63.200 0.024 0.000 0.844 339 S HN 0.515 nan 8.310 nan 0.000 0.459 340 A N 0.957 123.785 122.820 0.012 0.000 2.119 340 A HA 0.471 4.790 4.320 -0.001 0.000 0.217 340 A C 2.000 179.609 177.584 0.041 0.000 1.153 340 A CA 1.115 53.157 52.037 0.009 0.000 0.692 340 A CB -1.190 17.806 19.000 -0.007 0.000 0.799 340 A HN 1.604 nan 8.150 nan 0.000 0.458 341 G N -1.953 106.871 108.800 0.039 0.000 2.194 341 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.236 341 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.236 341 G C 0.725 175.648 174.900 0.039 0.000 0.987 341 G CA 0.626 45.757 45.100 0.051 0.000 0.635 341 G HN 1.652 nan 8.290 nan 0.000 0.520 342 V N -0.725 119.214 119.914 0.041 0.000 3.063 342 V HA 0.722 4.841 4.120 -0.001 0.000 0.379 342 V C 1.637 177.732 176.094 0.001 0.000 1.310 342 V CA 1.039 63.389 62.300 0.084 0.000 1.333 342 V CB -0.009 31.932 31.823 0.197 0.000 1.331 342 V HN 0.772 nan 8.190 nan 0.000 0.527 343 G N 0.373 109.070 108.800 -0.172 0.000 2.464 343 G HA2 0.063 4.023 3.960 -0.001 0.000 0.217 343 G HA3 0.063 4.023 3.960 -0.001 0.000 0.217 343 G C 1.443 176.226 174.900 -0.195 0.000 1.138 343 G CA 0.939 45.717 45.100 -0.537 0.000 0.793 343 G HN 0.804 nan 8.290 nan 0.000 0.539 344 A N 1.094 123.899 122.820 -0.025 0.000 1.841 344 A HA 0.036 4.356 4.320 -0.001 0.000 0.214 344 A C 2.308 179.933 177.584 0.068 0.000 1.195 344 A CA 1.578 53.641 52.037 0.044 0.000 0.611 344 A CB -0.517 18.521 19.000 0.062 0.000 0.835 344 A HN 0.397 nan 8.150 nan 0.000 0.443 345 I N -1.614 119.021 120.570 0.109 0.000 2.099 345 I HA -0.224 3.945 4.170 -0.001 0.000 0.239 345 I C 2.144 178.316 176.117 0.092 0.000 1.066 345 I CA 1.801 63.149 61.300 0.081 0.000 1.324 345 I CB -0.587 37.481 38.000 0.114 0.000 1.037 345 I HN 0.367 nan 8.210 nan 0.000 0.401 346 F N 1.710 121.661 119.950 0.003 0.000 2.087 346 F HA -0.336 4.190 4.527 -0.001 0.000 0.299 346 F C 2.213 178.014 175.800 0.002 0.000 1.100 346 F CA 2.410 60.413 58.000 0.005 0.000 1.226 346 F CB -0.621 38.362 39.000 -0.028 0.000 0.983 346 F HN 0.213 nan 8.300 nan 0.000 0.479 347 D N -0.251 120.299 120.400 0.251 0.000 2.123 347 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 347 D C 2.436 178.766 176.300 0.050 0.000 0.992 347 D CA 1.163 55.270 54.000 0.178 0.000 0.833 347 D CB -0.392 40.509 40.800 0.168 0.000 0.954 347 D HN 0.329 nan 8.370 nan 0.000 0.455 348 R N 0.323 120.832 120.500 0.014 0.000 2.105 348 R HA -0.091 4.249 4.340 -0.001 0.000 0.239 348 R C 2.343 178.596 176.300 -0.078 0.000 1.135 348 R CA 0.797 56.878 56.100 -0.032 0.000 0.967 348 R CB -0.369 29.905 30.300 -0.044 0.000 0.861 348 R HN 0.145 nan 8.270 nan 0.000 0.442 349 V N 1.345 121.187 119.914 -0.122 0.000 2.343 349 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 349 V C 2.420 178.417 176.094 -0.162 0.000 1.051 349 V CA 1.432 63.625 62.300 -0.179 0.000 1.036 349 V CB -0.507 31.168 31.823 -0.247 0.000 0.654 349 V HN 0.262 nan 8.190 nan 0.000 0.451 350 L N 0.966 122.104 121.223 -0.140 0.000 2.017 350 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 350 L C 2.820 179.658 176.870 -0.053 0.000 1.073 350 L CA 2.845 57.638 54.840 -0.080 0.000 0.745 350 L CB -1.821 40.236 42.059 -0.003 0.000 0.894 350 L HN 0.627 nan 8.230 nan 0.000 0.432 351 T N -1.985 112.549 114.554 -0.034 0.000 2.904 351 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 351 T C 1.291 175.963 174.700 -0.046 0.000 1.059 351 T CA 1.034 63.117 62.100 -0.028 0.000 1.137 351 T CB -0.211 68.653 68.868 -0.007 0.000 0.879 351 T HN 0.582 nan 8.240 nan 0.000 0.467 352 E N 0.111 120.272 120.200 -0.065 0.000 2.526 352 E HA 0.390 4.739 4.350 -0.001 0.000 0.208 352 E C 1.269 177.810 176.600 -0.097 0.000 0.997 352 E CA -0.182 56.173 56.400 -0.075 0.000 0.961 352 E CB 0.153 29.809 29.700 -0.073 0.000 1.030 352 E HN 0.400 nan 8.360 nan 0.000 0.483 353 L N -0.228 120.928 121.223 -0.113 0.000 3.534 353 L HA 0.150 4.489 4.340 -0.001 0.000 0.174 353 L C 2.084 178.880 176.870 -0.124 0.000 1.215 353 L CA -0.024 54.733 54.840 -0.138 0.000 0.857 353 L CB -0.433 41.511 42.059 -0.192 0.000 1.502 353 L HN -0.087 nan 8.230 nan 0.000 0.614 354 V N 0.234 120.069 119.914 -0.132 0.000 2.226 354 V HA -0.398 3.721 4.120 -0.001 0.000 0.254 354 V C 2.599 178.640 176.094 -0.087 0.000 1.065 354 V CA 2.474 64.708 62.300 -0.109 0.000 1.039 354 V CB -0.936 30.831 31.823 -0.093 0.000 0.653 354 V HN 0.580 nan 8.190 nan 0.000 0.450 355 S N -0.761 114.898 115.700 -0.069 0.000 2.426 355 S HA -0.293 4.176 4.470 -0.001 0.000 0.220 355 S C 2.171 176.738 174.600 -0.056 0.000 1.040 355 S CA 2.022 60.191 58.200 -0.052 0.000 1.094 355 S CB -0.422 62.755 63.200 -0.039 0.000 1.072 355 S HN 0.478 nan 8.310 nan 0.000 0.415 356 K N 0.511 120.876 120.400 -0.058 0.000 2.071 356 K HA -0.232 4.088 4.320 -0.001 0.000 0.217 356 K C 2.238 178.801 176.600 -0.061 0.000 1.054 356 K CA 2.177 58.429 56.287 -0.058 0.000 0.937 356 K CB -0.966 31.494 32.500 -0.066 0.000 0.719 356 K HN 0.558 nan 8.250 nan 0.000 0.454 357 M N 0.184 119.740 119.600 -0.073 0.000 2.082 357 M HA -0.255 4.225 4.480 -0.001 0.000 0.258 357 M C 2.367 178.624 176.300 -0.071 0.000 1.069 357 M CA 1.700 56.957 55.300 -0.070 0.000 1.102 357 M CB -0.107 32.443 32.600 -0.083 0.000 1.336 357 M HN 0.084 nan 8.290 nan 0.000 0.404 358 R N 0.135 120.587 120.500 -0.080 0.000 2.080 358 R HA -0.178 4.162 4.340 -0.001 0.000 0.236 358 R C 1.327 177.600 176.300 -0.045 0.000 1.137 358 R CA 2.101 58.156 56.100 -0.075 0.000 0.943 358 R CB -0.335 29.925 30.300 -0.066 0.000 0.846 358 R HN 0.445 nan 8.270 nan 0.000 0.431 359 D N -0.168 120.211 120.400 -0.034 0.000 2.378 359 D HA -0.131 4.508 4.640 -0.001 0.000 0.227 359 D C 1.450 177.744 176.300 -0.011 0.000 1.012 359 D CA 0.744 54.733 54.000 -0.019 0.000 0.905 359 D CB 0.196 40.986 40.800 -0.018 0.000 0.895 359 D HN 0.380 nan 8.370 nan 0.000 0.532 360 M N -0.405 119.184 119.600 -0.018 0.000 2.516 360 M HA -0.022 4.458 4.480 -0.001 0.000 0.259 360 M C -0.308 175.998 176.300 0.011 0.000 1.146 360 M CA 0.550 55.841 55.300 -0.014 0.000 1.122 360 M CB 0.480 33.056 32.600 -0.039 0.000 1.341 360 M HN -0.218 nan 8.290 nan 0.000 0.478 361 Q N 0.795 120.605 119.800 0.016 0.000 2.481 361 Q HA -0.178 4.161 4.340 -0.001 0.000 0.283 361 Q C -0.125 175.920 176.000 0.076 0.000 1.292 361 Q CA 0.337 56.173 55.803 0.055 0.000 0.819 361 Q CB -1.986 26.819 28.738 0.111 0.000 1.202 361 Q HN 0.593 nan 8.270 nan 0.000 0.446 362 M N 1.817 121.446 119.600 0.049 0.000 2.734 362 M HA -0.042 4.438 4.480 -0.001 0.000 0.356 362 M C 0.210 176.626 176.300 0.194 0.000 1.790 362 M CA 0.644 55.998 55.300 0.091 0.000 1.231 362 M CB 0.217 32.892 32.600 0.125 0.000 2.102 362 M HN 0.105 nan 8.290 nan 0.000 0.463 363 D N 4.137 124.630 120.400 0.156 0.000 2.531 363 D HA -0.106 4.534 4.640 -0.001 0.000 0.239 363 D C 0.749 177.110 176.300 0.101 0.000 1.144 363 D CA 0.496 54.615 54.000 0.198 0.000 0.869 363 D CB 0.866 41.847 40.800 0.301 0.000 1.160 363 D HN 0.706 nan 8.370 nan 0.000 0.484 364 K N 2.157 122.614 120.400 0.095 0.000 2.293 364 K HA -0.176 4.144 4.320 -0.001 0.000 0.204 364 K C 1.586 178.120 176.600 -0.111 0.000 1.045 364 K CA 1.631 57.874 56.287 -0.074 0.000 0.933 364 K CB 0.161 32.659 32.500 -0.003 0.000 0.736 364 K HN 0.384 nan 8.250 nan 0.000 0.463 365 T N 0.596 115.124 114.554 -0.043 0.000 2.668 365 T HA -0.094 4.255 4.350 -0.001 0.000 0.258 365 T C 1.201 175.770 174.700 -0.218 0.000 1.051 365 T CA 1.451 63.477 62.100 -0.124 0.000 1.155 365 T CB -0.233 68.530 68.868 -0.175 0.000 0.864 365 T HN 0.362 nan 8.240 nan 0.000 0.413 366 E N 0.857 120.908 120.200 -0.248 0.000 2.164 366 E HA -0.239 4.111 4.350 -0.001 0.000 0.206 366 E C 2.111 178.617 176.600 -0.157 0.000 1.032 366 E CA 1.353 57.626 56.400 -0.212 0.000 0.832 366 E CB -0.420 29.210 29.700 -0.116 0.000 0.742 366 E HN 0.245 nan 8.360 nan 0.000 0.460 367 L N 0.736 121.853 121.223 -0.176 0.000 1.970 367 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 367 L C 2.335 179.087 176.870 -0.197 0.000 1.071 367 L CA 2.551 57.256 54.840 -0.225 0.000 0.751 367 L CB -1.060 40.746 42.059 -0.422 0.000 0.889 367 L HN 0.100 nan 8.230 nan 0.000 0.432 368 G N -1.218 107.475 108.800 -0.179 0.000 2.469 368 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.220 368 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.220 368 G C 1.571 176.486 174.900 0.025 0.000 1.136 368 G CA 1.110 46.170 45.100 -0.067 0.000 0.759 368 G HN 0.586 nan 8.290 nan 0.000 0.562 369 C N 0.063 119.340 119.300 -0.038 0.000 2.422 369 C HA 0.127 4.586 4.460 -0.001 0.000 0.279 369 C C 2.849 177.855 174.990 0.026 0.000 1.305 369 C CA 0.366 59.383 59.018 -0.002 0.000 1.757 369 C CB -0.893 26.813 27.740 -0.058 0.000 1.962 369 C HN 0.434 nan 8.230 nan 0.000 0.499 370 L N 0.049 121.258 121.223 -0.023 0.000 2.131 370 L HA -0.066 4.274 4.340 -0.001 0.000 0.206 370 L C 2.775 179.632 176.870 -0.021 0.000 1.087 370 L CA 1.271 56.096 54.840 -0.025 0.000 0.767 370 L CB -0.635 41.377 42.059 -0.079 0.000 0.917 370 L HN 0.343 nan 8.230 nan 0.000 0.441 371 R N 0.063 120.536 120.500 -0.045 0.000 2.148 371 R HA -0.082 4.258 4.340 -0.001 0.000 0.227 371 R C 2.372 178.788 176.300 0.193 0.000 1.103 371 R CA 1.071 57.146 56.100 -0.042 0.000 0.983 371 R CB -0.337 29.762 30.300 -0.335 0.000 0.874 371 R HN 0.313 nan 8.270 nan 0.000 0.451 372 A N 1.527 124.462 122.820 0.191 0.000 1.873 372 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 372 A C 2.131 179.698 177.584 -0.029 0.000 1.186 372 A CA 1.047 53.104 52.037 0.034 0.000 0.616 372 A CB -0.390 18.642 19.000 0.053 0.000 0.823 372 A HN 0.155 nan 8.150 nan 0.000 0.442 373 I N -0.110 120.492 120.570 0.054 0.000 2.361 373 I HA -0.192 3.978 4.170 -0.001 0.000 0.251 373 I C 2.035 178.177 176.117 0.043 0.000 1.133 373 I CA 0.997 62.332 61.300 0.059 0.000 1.413 373 I CB -0.291 37.775 38.000 0.111 0.000 1.073 373 I HN 0.126 nan 8.210 nan 0.000 0.424 374 V N 0.619 120.545 119.914 0.020 0.000 2.871 374 V HA -0.177 3.943 4.120 -0.001 0.000 0.256 374 V C 2.127 178.227 176.094 0.010 0.000 1.082 374 V CA 1.072 63.371 62.300 -0.000 0.000 1.105 374 V CB -0.194 31.604 31.823 -0.043 0.000 0.713 374 V HN 0.352 nan 8.190 nan 0.000 0.473 375 L N -0.461 120.757 121.223 -0.009 0.000 2.062 375 L HA 0.149 4.488 4.340 -0.001 0.000 0.202 375 L C 1.348 178.212 176.870 -0.010 0.000 1.079 375 L CA 1.490 56.297 54.840 -0.055 0.000 0.755 375 L CB -0.313 41.580 42.059 -0.277 0.000 0.913 375 L HN 0.224 nan 8.230 nan 0.000 0.445 376 F N 1.620 121.612 119.950 0.071 0.000 2.591 376 F HA 0.027 4.553 4.527 -0.001 0.000 0.378 376 F C 0.523 176.312 175.800 -0.018 0.000 1.181 376 F CA -0.373 57.635 58.000 0.013 0.000 1.340 376 F CB -0.900 38.080 39.000 -0.034 0.000 1.749 376 F HN 0.197 nan 8.300 nan 0.000 0.662 377 N N 3.682 122.477 118.700 0.158 0.000 2.521 377 N HA 0.102 4.841 4.740 -0.001 0.000 0.236 377 N C -1.470 174.081 175.510 0.069 0.000 1.067 377 N CA -2.221 50.881 53.050 0.085 0.000 0.939 377 N CB 1.015 39.536 38.487 0.056 0.000 1.201 377 N HN 0.075 nan 8.380 nan 0.000 0.511 378 P HA -0.028 nan 4.420 nan 0.000 0.226 378 P C 0.124 177.434 177.300 0.016 0.000 1.153 378 P CA 0.716 63.829 63.100 0.022 0.000 0.777 378 P CB 0.639 32.340 31.700 0.002 0.000 0.794 379 D N -0.245 120.167 120.400 0.020 0.000 2.317 379 D HA -0.014 4.625 4.640 -0.001 0.000 0.211 379 D C 0.503 176.812 176.300 0.015 0.000 0.966 379 D CA 0.513 54.520 54.000 0.013 0.000 0.876 379 D CB -0.521 40.286 40.800 0.011 0.000 0.927 379 D HN 0.085 nan 8.370 nan 0.000 0.519 380 S N 1.528 117.242 115.700 0.024 0.000 2.593 380 S HA -0.082 4.388 4.470 -0.001 0.000 0.300 380 S C 0.514 175.128 174.600 0.023 0.000 1.267 380 S CA 0.055 58.273 58.200 0.030 0.000 1.065 380 S CB 0.795 64.022 63.200 0.044 0.000 0.807 380 S HN 0.040 nan 8.310 nan 0.000 0.499 381 K N 1.917 122.332 120.400 0.024 0.000 2.379 381 K HA 0.315 4.635 4.320 -0.001 0.000 0.284 381 K C 1.108 177.720 176.600 0.020 0.000 1.044 381 K CA 0.782 57.080 56.287 0.018 0.000 0.974 381 K CB 0.428 32.940 32.500 0.020 0.000 0.962 381 K HN 0.936 nan 8.250 nan 0.000 0.474 382 G N 3.473 112.280 108.800 0.010 0.000 2.545 382 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.195 382 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.195 382 G C 0.052 174.952 174.900 0.000 0.000 1.009 382 G CA -0.398 44.708 45.100 0.008 0.000 0.703 382 G HN 0.528 nan 8.290 nan 0.000 0.479 383 L N 3.116 124.339 121.223 -0.001 0.000 2.700 383 L HA 0.141 4.481 4.340 -0.001 0.000 0.272 383 L C 2.241 179.099 176.870 -0.020 0.000 1.176 383 L CA 0.488 55.321 54.840 -0.012 0.000 0.961 383 L CB 0.686 42.736 42.059 -0.014 0.000 1.249 383 L HN 0.490 nan 8.230 nan 0.000 0.487 384 S N 1.741 117.428 115.700 -0.023 0.000 2.440 384 S HA -0.171 4.299 4.470 -0.001 0.000 0.240 384 S C 0.833 175.414 174.600 -0.031 0.000 1.014 384 S CA 0.926 59.111 58.200 -0.025 0.000 0.980 384 S CB -0.158 63.026 63.200 -0.026 0.000 0.775 384 S HN 0.801 nan 8.310 nan 0.000 0.499 385 N N 0.749 119.428 118.700 -0.035 0.000 2.599 385 N HA 0.275 5.014 4.740 -0.001 0.000 0.283 385 N C -2.685 172.799 175.510 -0.042 0.000 1.160 385 N CA -1.436 51.590 53.050 -0.040 0.000 0.869 385 N CB 2.155 40.614 38.487 -0.046 0.000 1.448 385 N HN 0.004 nan 8.380 nan 0.000 0.535 386 P HA 0.071 nan 4.420 nan 0.000 0.226 386 P C 1.038 178.312 177.300 -0.042 0.000 1.161 386 P CA 0.377 63.457 63.100 -0.033 0.000 0.804 386 P CB 0.504 32.189 31.700 -0.025 0.000 0.829 387 A N 1.120 123.913 122.820 -0.045 0.000 1.940 387 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 387 A C 2.398 179.942 177.584 -0.066 0.000 1.176 387 A CA 1.910 53.918 52.037 -0.049 0.000 0.631 387 A CB -1.382 17.591 19.000 -0.044 0.000 0.814 387 A HN 0.279 nan 8.150 nan 0.000 0.446 388 E N -0.312 119.842 120.200 -0.075 0.000 2.047 388 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 388 E C 1.878 178.391 176.600 -0.145 0.000 0.987 388 E CA 1.399 57.738 56.400 -0.102 0.000 0.799 388 E CB -0.140 29.501 29.700 -0.098 0.000 0.752 388 E HN 0.290 nan 8.360 nan 0.000 0.449 389 V N 1.450 121.289 119.914 -0.125 0.000 2.295 389 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 389 V C 2.468 178.484 176.094 -0.131 0.000 1.049 389 V CA 2.195 64.415 62.300 -0.135 0.000 1.024 389 V CB -0.703 31.098 31.823 -0.038 0.000 0.648 389 V HN 0.366 nan 8.190 nan 0.000 0.447 390 E N 0.940 121.089 120.200 -0.084 0.000 2.209 390 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 390 E C 1.919 178.452 176.600 -0.112 0.000 0.993 390 E CA 1.694 58.051 56.400 -0.072 0.000 0.819 390 E CB -0.345 29.330 29.700 -0.040 0.000 0.745 390 E HN 0.552 nan 8.360 nan 0.000 0.477 391 A N 0.111 122.849 122.820 -0.135 0.000 1.843 391 A HA -0.022 4.297 4.320 -0.001 0.000 0.213 391 A C 2.013 179.462 177.584 -0.225 0.000 1.202 391 A CA 1.154 53.104 52.037 -0.145 0.000 0.607 391 A CB -0.754 18.173 19.000 -0.122 0.000 0.847 391 A HN 0.297 nan 8.150 nan 0.000 0.445 392 L N 0.082 121.096 121.223 -0.349 0.000 2.351 392 L HA -0.155 4.185 4.340 -0.001 0.000 0.220 392 L C 2.480 179.096 176.870 -0.424 0.000 1.127 392 L CA 1.919 56.428 54.840 -0.551 0.000 0.786 392 L CB -0.644 40.731 42.059 -1.141 0.000 0.914 392 L HN 0.521 nan 8.230 nan 0.000 0.443 393 R N -0.343 119.977 120.500 -0.300 0.000 2.080 393 R HA -0.064 4.275 4.340 -0.001 0.000 0.222 393 R C 2.044 178.034 176.300 -0.517 0.000 1.107 393 R CA 0.812 56.733 56.100 -0.298 0.000 0.980 393 R CB -0.037 30.086 30.300 -0.295 0.000 0.879 393 R HN 0.366 nan 8.270 nan 0.000 0.439 394 E N 0.360 120.352 120.200 -0.347 0.000 2.153 394 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 394 E C 1.771 178.335 176.600 -0.060 0.000 0.988 394 E CA 0.886 57.196 56.400 -0.149 0.000 0.811 394 E CB 0.204 29.897 29.700 -0.012 0.000 0.746 394 E HN 0.192 nan 8.360 nan 0.000 0.466 395 K N 0.372 120.701 120.400 -0.118 0.000 2.002 395 K HA -0.096 4.223 4.320 -0.001 0.000 0.209 395 K C 2.205 178.786 176.600 -0.032 0.000 1.048 395 K CA 0.803 57.039 56.287 -0.084 0.000 0.930 395 K CB -0.672 31.731 32.500 -0.161 0.000 0.714 395 K HN 0.068 nan 8.250 nan 0.000 0.438 396 V N 0.980 120.868 119.914 -0.043 0.000 2.594 396 V HA -0.216 3.903 4.120 -0.001 0.000 0.253 396 V C 2.139 178.328 176.094 0.160 0.000 1.069 396 V CA 1.342 63.668 62.300 0.044 0.000 1.082 396 V CB -0.723 31.143 31.823 0.071 0.000 0.680 396 V HN 0.125 nan 8.190 nan 0.000 0.469 397 Y N 0.812 121.173 120.300 0.102 0.000 2.200 397 Y HA -0.095 4.454 4.550 -0.001 0.000 0.290 397 Y C 2.517 178.455 175.900 0.062 0.000 1.137 397 Y CA 0.621 58.825 58.100 0.173 0.000 1.163 397 Y CB -1.276 37.285 38.460 0.168 0.000 0.988 397 Y HN 0.214 nan 8.280 nan 0.000 0.518 398 A N -0.587 122.332 122.820 0.164 0.000 1.835 398 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 398 A C 2.579 180.161 177.584 -0.004 0.000 1.199 398 A CA 2.153 54.205 52.037 0.024 0.000 0.615 398 A CB -1.245 17.765 19.000 0.016 0.000 0.838 398 A HN 0.364 nan 8.150 nan 0.000 0.444 399 S N -0.524 115.199 115.700 0.038 0.000 2.377 399 S HA -0.223 4.247 4.470 -0.001 0.000 0.224 399 S C 1.945 176.594 174.600 0.080 0.000 1.042 399 S CA 1.809 60.042 58.200 0.057 0.000 1.086 399 S CB -0.633 62.603 63.200 0.061 0.000 0.995 399 S HN 0.567 nan 8.310 nan 0.000 0.428 400 L N 2.018 123.304 121.223 0.105 0.000 2.079 400 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 400 L C 2.202 179.143 176.870 0.118 0.000 1.081 400 L CA 2.173 57.098 54.840 0.142 0.000 0.752 400 L CB -0.869 41.318 42.059 0.214 0.000 0.896 400 L HN 0.412 nan 8.230 nan 0.000 0.433 401 E N -0.610 119.515 120.200 -0.124 0.000 2.085 401 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 401 E C 2.034 178.421 176.600 -0.355 0.000 0.994 401 E CA 1.413 57.386 56.400 -0.710 0.000 0.801 401 E CB -0.192 28.948 29.700 -0.933 0.000 0.743 401 E HN 0.653 nan 8.360 nan 0.000 0.453 402 A N 0.192 122.884 122.820 -0.213 0.000 1.897 402 A HA -0.171 4.148 4.320 -0.001 0.000 0.215 402 A C 2.011 179.386 177.584 -0.349 0.000 1.181 402 A CA 1.213 53.079 52.037 -0.285 0.000 0.620 402 A CB -0.977 17.892 19.000 -0.218 0.000 0.821 402 A HN 0.591 nan 8.150 nan 0.000 0.443 403 Y N 0.249 120.431 120.300 -0.197 0.000 2.425 403 Y HA -0.310 4.239 4.550 -0.001 0.000 0.285 403 Y C 2.030 177.960 175.900 0.049 0.000 1.170 403 Y CA 1.349 59.435 58.100 -0.023 0.000 1.304 403 Y CB -0.522 37.987 38.460 0.081 0.000 0.972 403 Y HN 0.395 nan 8.280 nan 0.000 0.558 404 C N -0.813 118.581 119.300 0.157 0.000 2.551 404 C HA 0.056 4.516 4.460 -0.001 0.000 0.277 404 C C 2.497 177.536 174.990 0.081 0.000 1.349 404 C CA 0.104 59.240 59.018 0.197 0.000 1.750 404 C CB -0.559 27.293 27.740 0.187 0.000 2.058 404 C HN 0.424 nan 8.230 nan 0.000 0.518 405 K N 0.347 120.698 120.400 -0.082 0.000 2.148 405 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 405 K C 1.780 178.371 176.600 -0.015 0.000 1.050 405 K CA 1.164 57.397 56.287 -0.089 0.000 0.942 405 K CB -0.081 32.304 32.500 -0.191 0.000 0.724 405 K HN 0.629 nan 8.250 nan 0.000 0.446 406 H N -0.003 119.047 119.070 -0.034 0.000 2.287 406 H HA 0.005 4.561 4.556 -0.001 0.000 0.309 406 H C 1.965 177.214 175.328 -0.131 0.000 1.059 406 H CA 1.103 57.097 56.048 -0.089 0.000 1.357 406 H CB -0.205 29.476 29.762 -0.135 0.000 1.409 406 H HN -0.093 nan 8.280 nan 0.000 0.515 407 K N 0.101 120.471 120.400 -0.050 0.000 2.155 407 K HA -0.033 4.287 4.320 -0.001 0.000 0.203 407 K C 0.005 176.392 176.600 -0.356 0.000 1.052 407 K CA 0.774 56.931 56.287 -0.216 0.000 0.948 407 K CB 0.152 32.474 32.500 -0.297 0.000 0.728 407 K HN 0.244 nan 8.250 nan 0.000 0.448 408 Y N -1.012 119.270 120.300 -0.031 0.000 2.516 408 Y HA 0.267 4.817 4.550 -0.001 0.000 0.341 408 Y C -2.084 173.821 175.900 0.009 0.000 0.912 408 Y CA -1.997 56.107 58.100 0.006 0.000 1.167 408 Y CB 1.210 39.694 38.460 0.039 0.000 1.195 408 Y HN 0.071 nan 8.280 nan 0.000 0.610 409 P HA -0.168 nan 4.420 nan 0.000 0.221 409 P C 1.009 178.342 177.300 0.054 0.000 1.145 409 P CA 1.516 64.647 63.100 0.053 0.000 0.795 409 P CB 0.343 32.056 31.700 0.021 0.000 0.775 410 E N -0.856 119.377 120.200 0.055 0.000 2.427 410 E HA -0.065 4.285 4.350 -0.001 0.000 0.196 410 E C 0.316 176.960 176.600 0.072 0.000 1.028 410 E CA 0.530 56.961 56.400 0.051 0.000 0.864 410 E CB -0.048 29.675 29.700 0.038 0.000 0.813 410 E HN 0.475 nan 8.360 nan 0.000 0.514 411 Q N -0.008 119.858 119.800 0.109 0.000 2.607 411 Q HA 0.155 4.495 4.340 -0.001 0.000 0.247 411 Q C -2.139 173.913 176.000 0.088 0.000 1.033 411 Q CA -1.572 54.293 55.803 0.103 0.000 0.769 411 Q CB 1.600 30.421 28.738 0.139 0.000 1.169 411 Q HN -0.028 nan 8.270 nan 0.000 0.508 412 P HA -0.125 nan 4.420 nan 0.000 0.216 412 P C 0.981 178.317 177.300 0.061 0.000 1.153 412 P CA 0.930 64.062 63.100 0.053 0.000 0.848 412 P CB 0.287 32.009 31.700 0.035 0.000 0.787 413 G N -0.505 108.323 108.800 0.048 0.000 3.379 413 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.253 413 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.253 413 G C 1.297 176.218 174.900 0.035 0.000 1.262 413 G CA -0.246 44.880 45.100 0.043 0.000 0.959 413 G HN 0.163 nan 8.290 nan 0.000 0.524 414 R N -0.557 119.975 120.500 0.053 0.000 2.075 414 R HA 0.005 4.344 4.340 -0.001 0.000 0.226 414 R C 1.933 178.246 176.300 0.022 0.000 1.114 414 R CA 0.506 56.614 56.100 0.013 0.000 0.972 414 R CB -0.280 30.012 30.300 -0.013 0.000 0.869 414 R HN 0.326 nan 8.270 nan 0.000 0.437 415 F N 1.416 121.335 119.950 -0.052 0.000 2.120 415 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 415 F C 1.985 177.744 175.800 -0.067 0.000 1.095 415 F CA 1.638 59.607 58.000 -0.053 0.000 1.249 415 F CB -0.541 38.435 39.000 -0.040 0.000 0.995 415 F HN 0.107 nan 8.300 nan 0.000 0.480 416 A N -0.032 122.685 122.820 -0.171 0.000 1.873 416 A HA -0.200 4.120 4.320 -0.001 0.000 0.215 416 A C 2.289 179.734 177.584 -0.232 0.000 1.186 416 A CA 1.668 53.547 52.037 -0.263 0.000 0.616 416 A CB -0.864 18.076 19.000 -0.100 0.000 0.823 416 A HN 0.436 nan 8.150 nan 0.000 0.442 417 K N -0.474 119.840 120.400 -0.143 0.000 2.211 417 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 417 K C 1.752 178.261 176.600 -0.152 0.000 1.047 417 K CA 1.139 57.353 56.287 -0.122 0.000 0.935 417 K CB -0.258 32.194 32.500 -0.080 0.000 0.728 417 K HN 0.486 nan 8.250 nan 0.000 0.452 418 L N 0.364 121.471 121.223 -0.192 0.000 2.179 418 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 418 L C 1.961 178.693 176.870 -0.230 0.000 1.096 418 L CA 0.653 55.378 54.840 -0.192 0.000 0.779 418 L CB -0.022 41.930 42.059 -0.178 0.000 0.922 418 L HN 0.241 nan 8.230 nan 0.000 0.443 419 L N -0.820 120.202 121.223 -0.335 0.000 2.313 419 L HA -0.116 4.224 4.340 -0.001 0.000 0.214 419 L C 2.015 178.758 176.870 -0.213 0.000 1.119 419 L CA 0.487 55.137 54.840 -0.317 0.000 0.809 419 L CB -0.062 41.702 42.059 -0.490 0.000 0.933 419 L HN 0.267 nan 8.230 nan 0.000 0.449 420 L N -0.498 120.611 121.223 -0.189 0.000 2.599 420 L HA -0.008 4.331 4.340 -0.001 0.000 0.230 420 L C 2.202 178.999 176.870 -0.121 0.000 1.141 420 L CA 0.051 54.806 54.840 -0.140 0.000 0.877 420 L CB -0.320 41.666 42.059 -0.122 0.000 1.009 420 L HN 0.230 nan 8.230 nan 0.000 0.447 421 R N -0.038 120.385 120.500 -0.129 0.000 2.236 421 R HA 0.039 4.378 4.340 -0.001 0.000 0.208 421 R C 2.008 178.235 176.300 -0.121 0.000 1.036 421 R CA 0.624 56.652 56.100 -0.120 0.000 1.001 421 R CB -0.250 29.977 30.300 -0.121 0.000 0.896 421 R HN 0.410 nan 8.270 nan 0.000 0.464 422 L N 0.867 122.019 121.223 -0.119 0.000 2.056 422 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 422 L C -0.548 176.261 176.870 -0.102 0.000 1.078 422 L CA 1.395 56.171 54.840 -0.107 0.000 0.749 422 L CB -1.516 40.490 42.059 -0.088 0.000 0.901 422 L HN 0.065 nan 8.230 nan 0.000 0.433 423 P HA -0.192 nan 4.420 nan 0.000 0.215 423 P C 1.492 178.733 177.300 -0.097 0.000 1.157 423 P CA 1.862 64.909 63.100 -0.088 0.000 0.868 423 P CB 0.002 31.654 31.700 -0.080 0.000 0.788 424 A N -0.810 121.949 122.820 -0.102 0.000 1.933 424 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 424 A C 2.123 179.628 177.584 -0.132 0.000 1.175 424 A CA 1.287 53.258 52.037 -0.109 0.000 0.628 424 A CB -1.686 17.251 19.000 -0.105 0.000 0.814 424 A HN 0.171 nan 8.150 nan 0.000 0.444 425 L N -0.560 120.578 121.223 -0.142 0.000 2.265 425 L HA -0.088 4.252 4.340 -0.001 0.000 0.215 425 L C 2.335 179.103 176.870 -0.170 0.000 1.117 425 L CA 2.011 56.749 54.840 -0.170 0.000 0.782 425 L CB -0.294 41.662 42.059 -0.172 0.000 0.914 425 L HN 0.462 nan 8.230 nan 0.000 0.441 426 R N -1.850 118.564 120.500 -0.144 0.000 2.112 426 R HA -0.011 4.329 4.340 -0.001 0.000 0.216 426 R C 2.174 178.387 176.300 -0.145 0.000 1.080 426 R CA 1.010 57.025 56.100 -0.143 0.000 0.996 426 R CB -0.003 30.229 30.300 -0.113 0.000 0.902 426 R HN 0.349 nan 8.270 nan 0.000 0.449 427 S N 1.183 116.806 115.700 -0.129 0.000 2.343 427 S HA -0.111 4.358 4.470 -0.001 0.000 0.219 427 S C 1.912 176.421 174.600 -0.152 0.000 1.033 427 S CA 1.391 59.516 58.200 -0.126 0.000 1.014 427 S CB -0.239 62.898 63.200 -0.106 0.000 0.915 427 S HN 0.262 nan 8.310 nan 0.000 0.435 428 I N 1.679 122.157 120.570 -0.153 0.000 2.151 428 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 428 I C 2.684 178.682 176.117 -0.200 0.000 1.080 428 I CA 1.349 62.548 61.300 -0.169 0.000 1.339 428 I CB -0.953 36.947 38.000 -0.167 0.000 1.039 428 I HN 0.397 nan 8.210 nan 0.000 0.409 429 G N 0.830 109.502 108.800 -0.212 0.000 2.418 429 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 429 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 429 G C 1.700 176.441 174.900 -0.266 0.000 1.158 429 G CA 0.530 45.477 45.100 -0.254 0.000 0.771 429 G HN 0.279 nan 8.290 nan 0.000 0.545 430 L N 0.023 121.111 121.223 -0.225 0.000 2.072 430 L HA 0.012 4.351 4.340 -0.001 0.000 0.205 430 L C 2.784 179.510 176.870 -0.241 0.000 1.079 430 L CA 1.392 56.103 54.840 -0.215 0.000 0.752 430 L CB -0.357 41.605 42.059 -0.161 0.000 0.906 430 L HN 0.213 nan 8.230 nan 0.000 0.436 431 K N -0.250 120.000 120.400 -0.251 0.000 2.152 431 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 431 K C 2.175 178.484 176.600 -0.485 0.000 1.048 431 K CA 1.565 57.647 56.287 -0.342 0.000 0.933 431 K CB -0.110 32.202 32.500 -0.315 0.000 0.721 431 K HN 0.351 nan 8.250 nan 0.000 0.447 432 C N 0.670 119.760 119.300 -0.350 0.000 2.476 432 C HA -0.019 4.441 4.460 -0.001 0.000 0.278 432 C C 2.529 177.381 174.990 -0.230 0.000 1.274 432 C CA 0.337 59.193 59.018 -0.270 0.000 1.713 432 C CB -0.781 26.850 27.740 -0.181 0.000 2.039 432 C HN 0.512 nan 8.230 nan 0.000 0.484 433 L N 0.647 121.696 121.223 -0.290 0.000 2.043 433 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 433 L C 2.685 179.353 176.870 -0.337 0.000 1.075 433 L CA 1.810 56.426 54.840 -0.373 0.000 0.752 433 L CB -0.791 40.991 42.059 -0.463 0.000 0.891 433 L HN 0.515 nan 8.230 nan 0.000 0.432 434 E N -0.239 119.815 120.200 -0.245 0.000 2.097 434 E HA -0.251 4.099 4.350 -0.001 0.000 0.196 434 E C 1.292 177.912 176.600 0.033 0.000 1.000 434 E CA 1.296 57.632 56.400 -0.108 0.000 0.804 434 E CB -0.042 29.572 29.700 -0.142 0.000 0.740 434 E HN 0.644 nan 8.360 nan 0.000 0.454 435 H N -0.858 118.113 119.070 -0.165 0.000 2.645 435 H HA 0.132 4.688 4.556 -0.001 0.000 0.300 435 H C 1.048 176.222 175.328 -0.257 0.000 1.065 435 H CA -0.443 55.446 56.048 -0.264 0.000 1.173 435 H CB 0.397 30.047 29.762 -0.185 0.000 1.383 435 H HN 0.182 nan 8.280 nan 0.000 0.566 436 L N -1.518 119.724 121.223 0.031 0.000 2.815 436 L HA 0.096 4.436 4.340 -0.001 0.000 0.241 436 L C 1.077 178.146 176.870 0.331 0.000 1.047 436 L CA 0.212 55.152 54.840 0.167 0.000 0.939 436 L CB 0.207 42.340 42.059 0.122 0.000 1.490 436 L HN 0.332 nan 8.230 nan 0.000 0.510 437 F N -0.406 119.612 119.950 0.115 0.000 2.769 437 F HA -0.049 4.477 4.527 -0.001 0.000 0.304 437 F C 1.630 177.520 175.800 0.150 0.000 1.158 437 F CA 0.198 58.267 58.000 0.115 0.000 1.398 437 F CB 0.409 39.466 39.000 0.095 0.000 1.094 437 F HN 0.148 nan 8.300 nan 0.000 0.553 438 F N -1.412 118.597 119.950 0.097 0.000 2.784 438 F HA 0.236 4.763 4.527 0.000 0.000 0.323 438 F C 0.591 176.427 175.800 0.059 0.000 1.085 438 F CA -0.082 57.899 58.000 -0.031 0.000 1.196 438 F CB -0.049 38.810 39.000 -0.235 0.000 1.053 438 F HN -0.212 nan 8.300 nan 0.000 0.578 439 F N 0.134 120.074 119.950 -0.016 0.000 2.706 439 F HA 0.394 4.921 4.527 -0.001 0.000 0.308 439 F C 1.886 177.669 175.800 -0.028 0.000 1.095 439 F CA -0.229 57.696 58.000 -0.126 0.000 1.244 439 F CB -0.294 38.696 39.000 -0.018 0.000 1.063 439 F HN -0.100 nan 8.300 nan 0.000 0.582 440 K N -0.089 120.443 120.400 0.220 0.000 2.214 440 K HA 0.075 4.394 4.320 -0.001 0.000 0.210 440 K C 1.794 178.444 176.600 0.083 0.000 1.036 440 K CA 0.261 56.642 56.287 0.156 0.000 0.958 440 K CB -0.326 32.293 32.500 0.198 0.000 0.973 440 K HN 0.080 nan 8.250 nan 0.000 0.466 441 L N 2.004 123.271 121.223 0.074 0.000 2.450 441 L HA -0.039 4.300 4.340 -0.001 0.000 0.224 441 L C 1.052 177.938 176.870 0.026 0.000 1.149 441 L CA 1.149 56.008 54.840 0.032 0.000 0.816 441 L CB -0.062 42.011 42.059 0.025 0.000 0.932 441 L HN 0.208 nan 8.230 nan 0.000 0.449 442 I N 0.294 120.872 120.570 0.015 0.000 3.838 442 I HA 0.206 4.376 4.170 -0.001 0.000 0.320 442 I C 1.841 177.945 176.117 -0.023 0.000 1.429 442 I CA 0.603 61.885 61.300 -0.030 0.000 1.223 442 I CB -1.757 36.152 38.000 -0.152 0.000 1.147 442 I HN 0.382 nan 8.210 nan 0.000 0.410 443 G N 1.739 110.539 108.800 -0.000 0.000 2.271 443 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.277 443 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.277 443 G C 0.827 175.719 174.900 -0.012 0.000 1.004 443 G CA 0.977 46.076 45.100 -0.002 0.000 0.679 443 G HN 0.412 nan 8.290 nan 0.000 0.540 444 D N -0.120 120.264 120.400 -0.026 0.000 2.351 444 D HA -0.058 4.581 4.640 -0.001 0.000 0.216 444 D C 1.668 177.947 176.300 -0.035 0.000 0.968 444 D CA 1.328 55.294 54.000 -0.056 0.000 0.899 444 D CB -0.460 40.269 40.800 -0.118 0.000 0.907 444 D HN 0.459 nan 8.370 nan 0.000 0.514 445 T N 2.355 116.910 114.554 0.002 0.000 2.497 445 T HA -0.138 4.211 4.350 -0.001 0.000 0.458 445 T C -1.422 173.282 174.700 0.006 0.000 0.781 445 T CA -0.041 62.070 62.100 0.018 0.000 3.849 445 T CB 0.014 68.893 68.868 0.019 0.000 0.678 445 T HN 0.202 nan 8.240 nan 0.000 0.228 446 P HA 0.211 nan 4.420 nan 0.000 0.259 446 P C 0.926 178.237 177.300 0.018 0.000 1.233 446 P CA -0.195 62.900 63.100 -0.008 0.000 0.827 446 P CB -0.001 31.673 31.700 -0.044 0.000 1.154 447 I N -1.031 119.564 120.570 0.041 0.000 3.393 447 I HA 0.129 4.299 4.170 -0.001 0.000 0.221 447 I C 0.702 176.853 176.117 0.057 0.000 1.310 447 I CA 0.321 61.657 61.300 0.059 0.000 0.936 447 I CB -0.672 37.376 38.000 0.079 0.000 1.610 447 I HN -0.307 nan 8.210 nan 0.000 0.896 448 D N -0.781 119.663 120.400 0.073 0.000 3.161 448 D HA 0.265 4.904 4.640 -0.001 0.000 0.224 448 D C 1.405 177.758 176.300 0.088 0.000 1.180 448 D CA 1.047 55.097 54.000 0.084 0.000 1.207 448 D CB -0.459 40.413 40.800 0.120 0.000 1.008 448 D HN 0.799 nan 8.370 nan 0.000 0.316 449 T N -2.772 111.857 114.554 0.125 0.000 3.058 449 T HA 0.151 4.501 4.350 -0.001 0.000 0.247 449 T C 1.830 176.616 174.700 0.143 0.000 0.987 449 T CA -0.249 61.918 62.100 0.112 0.000 1.062 449 T CB -0.654 68.275 68.868 0.101 0.000 1.048 449 T HN 0.197 nan 8.240 nan 0.000 0.468 450 F N 1.569 121.502 119.950 -0.028 0.000 2.451 450 F HA 0.182 4.708 4.527 -0.000 0.000 0.299 450 F C 1.307 176.958 175.800 -0.248 0.000 1.101 450 F CA 0.068 57.952 58.000 -0.193 0.000 1.436 450 F CB 0.167 38.927 39.000 -0.400 0.000 1.074 450 F HN 0.063 nan 8.300 nan 0.000 0.553 451 L N 0.075 121.300 121.223 0.004 0.000 2.591 451 L HA -0.072 4.267 4.340 -0.001 0.000 0.228 451 L C 1.709 178.554 176.870 -0.043 0.000 1.133 451 L CA 0.589 55.347 54.840 -0.136 0.000 0.880 451 L CB -0.550 41.478 42.059 -0.052 0.000 1.033 451 L HN 0.285 nan 8.230 nan 0.000 0.450 452 M N -0.838 118.772 119.600 0.018 0.000 2.357 452 M HA -0.071 4.409 4.480 -0.001 0.000 0.266 452 M C 1.958 178.275 176.300 0.028 0.000 1.095 452 M CA 1.078 56.398 55.300 0.034 0.000 1.156 452 M CB -0.352 32.272 32.600 0.039 0.000 1.365 452 M HN 0.263 nan 8.290 nan 0.000 0.447 453 E N -0.215 120.001 120.200 0.027 0.000 2.299 453 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 453 E C 1.782 178.377 176.600 -0.008 0.000 0.998 453 E CA 0.363 56.780 56.400 0.028 0.000 0.851 453 E CB 0.349 30.081 29.700 0.054 0.000 0.795 453 E HN 0.206 nan 8.360 nan 0.000 0.492 454 M N 0.405 119.926 119.600 -0.131 0.000 2.460 454 M HA 0.052 4.532 4.480 -0.001 0.000 0.263 454 M C 0.306 176.625 176.300 0.033 0.000 1.071 454 M CA 0.740 55.857 55.300 -0.304 0.000 1.096 454 M CB -0.439 31.551 32.600 -1.016 0.000 1.408 454 M HN 0.036 nan 8.290 nan 0.000 0.463 455 L N 0.000 121.296 121.223 0.122 0.000 2.949 455 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 455 L CA 0.000 55.056 54.840 0.360 0.000 0.813 455 L CB 0.000 42.340 42.059 0.469 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502