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 3cqu_1_A DATA FIRST_RESID 144 DATA SEQUENCE RVTMNEFEYL KLLGKGTFGK VILVKEKATG RYYAMKILKK EVIVAKDEVA DATA SEQUENCE HTLTENRVLQ NSRHPFLTAL KYSFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFSEDRARFY GAEIVSALDY LHSEKNVVYR DLKLENLMLD KDGHIKITDF DATA SEQUENCE GLCKEGIKDG ATMKXFCGTP EYLAPEVLED NDYGRAVDWW GLGVVMYEMM DATA SEQUENCE CGRLPFYNQD HEKLFELILM EEIRFPRTLG PEAKSLLSGL LKKDPKQRLG DATA SEQUENCE GGSEDAKEIM QHRFFAGIVW QHVYEKKLSP PFKPQVTSET DTRYFDEEFT DATA SEQUENCE AQMXXXXXXX XXXXXXXXXS ERRPHFPQFD YSASS 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 144 R HA 0.000 nan 4.340 nan 0.000 0.208 144 R C 0.000 176.219 176.300 -0.135 0.000 0.893 144 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 144 R CB 0.000 nan 30.300 nan 0.000 0.687 145 V N 2.587 122.347 119.914 -0.256 0.000 3.035 145 V HA 0.136 3.358 4.120 -1.496 0.000 0.279 145 V C 1.024 176.804 176.094 -0.522 0.000 1.460 145 V CA 1.427 63.443 62.300 -0.473 0.000 1.463 145 V CB -0.444 30.943 31.823 -0.727 0.000 0.834 145 V HN 1.113 nan 8.190 nan 0.000 0.478 146 T N 2.105 116.328 114.554 -0.552 0.000 2.696 146 T HA 0.579 4.032 4.350 -1.496 0.000 0.291 146 T C 0.638 175.205 174.700 -0.220 0.000 1.095 146 T CA -0.766 61.093 62.100 -0.402 0.000 1.026 146 T CB 1.647 70.477 68.868 -0.064 0.000 1.390 146 T HN 0.283 nan 8.240 nan 0.000 0.513 147 M N 0.632 120.341 119.600 0.182 0.000 2.296 147 M HA 0.036 3.619 4.480 -1.496 0.000 0.265 147 M C 1.844 178.379 176.300 0.392 0.000 1.064 147 M CA 1.294 56.850 55.300 0.427 0.000 1.109 147 M CB -1.198 31.603 32.600 0.335 0.000 1.396 147 M HN 0.677 nan 8.290 nan 0.000 0.430 148 N N 1.036 119.840 118.700 0.173 0.000 2.520 148 N HA -0.126 3.716 4.740 -1.496 0.000 0.185 148 N C 0.968 176.491 175.510 0.022 0.000 1.068 148 N CA 0.852 53.970 53.050 0.113 0.000 0.911 148 N CB 0.123 38.633 38.487 0.037 0.000 0.961 148 N HN 0.167 nan 8.380 nan 0.000 0.446 149 E N -1.203 118.945 120.200 -0.086 0.000 2.489 149 E HA 0.177 3.629 4.350 -1.496 0.000 0.193 149 E C -0.785 175.425 176.600 -0.650 0.000 1.057 149 E CA 0.235 56.384 56.400 -0.418 0.000 0.866 149 E CB 0.074 29.369 29.700 -0.675 0.000 0.916 149 E HN 0.288 nan 8.360 nan 0.000 0.500 150 F N -0.261 119.627 119.950 -0.102 0.000 2.603 150 F HA 0.423 4.648 4.527 -0.504 0.000 0.317 150 F C 0.318 175.908 175.800 -0.349 0.000 1.066 150 F CA -1.206 56.642 58.000 -0.252 0.000 0.941 150 F CB 1.595 40.371 39.000 -0.374 0.000 1.291 150 F HN -0.324 nan 8.300 nan 0.000 0.472 151 E N 0.467 120.554 120.200 -0.189 0.000 2.214 151 E HA 0.365 3.818 4.350 -1.496 0.000 0.274 151 E C -1.769 174.597 176.600 -0.390 0.000 0.977 151 E CA -0.823 55.489 56.400 -0.146 0.000 0.827 151 E CB 1.479 31.167 29.700 -0.021 0.000 1.130 151 E HN 0.416 nan 8.360 nan 0.000 0.394 152 Y N 2.449 122.808 120.300 0.098 0.000 2.417 152 Y HA 0.199 3.854 4.550 -1.492 0.000 0.336 152 Y C 0.687 176.619 175.900 0.054 0.000 0.961 152 Y CA -0.408 57.736 58.100 0.073 0.000 1.215 152 Y CB 0.472 38.969 38.460 0.062 0.000 1.120 152 Y HN 0.395 nan 8.280 nan 0.000 0.499 153 L N 1.298 122.580 121.223 0.097 0.000 2.356 153 L HA 0.363 3.805 4.340 -1.496 0.000 0.193 153 L C 0.296 177.195 176.870 0.049 0.000 1.087 153 L CA 0.347 55.227 54.840 0.067 0.000 0.817 153 L CB 0.184 42.270 42.059 0.046 0.000 1.035 153 L HN 0.275 nan 8.230 nan 0.000 0.482 154 K N 0.876 121.284 120.400 0.012 0.000 2.498 154 K HA 0.436 3.858 4.320 -1.496 0.000 0.254 154 K C -1.581 175.010 176.600 -0.014 0.000 0.933 154 K CA -0.738 55.547 56.287 -0.003 0.000 0.806 154 K CB 3.321 35.797 32.500 -0.039 0.000 1.301 154 K HN -0.106 nan 8.250 nan 0.000 0.432 155 L N 4.565 125.804 121.223 0.028 0.000 2.315 155 L HA 0.188 3.630 4.340 -1.496 0.000 0.283 155 L C 0.363 177.240 176.870 0.012 0.000 1.089 155 L CA 0.196 55.058 54.840 0.038 0.000 0.833 155 L CB 0.246 42.365 42.059 0.101 0.000 1.170 155 L HN 0.701 nan 8.230 nan 0.000 0.442 156 L N 4.892 126.053 121.223 -0.102 0.000 2.408 156 L HA 0.490 3.933 4.340 -1.496 0.000 0.215 156 L C 0.984 177.816 176.870 -0.063 0.000 1.081 156 L CA 0.312 55.020 54.840 -0.220 0.000 0.840 156 L CB -0.332 41.394 42.059 -0.554 0.000 1.002 156 L HN 0.772 nan 8.230 nan 0.000 0.468 157 G N -0.186 108.509 108.800 -0.176 0.000 2.547 157 G HA2 0.474 3.536 3.960 -1.496 0.000 0.291 157 G HA3 0.474 3.536 3.960 -1.496 0.000 0.291 157 G C -1.989 172.638 174.900 -0.454 0.000 1.471 157 G CA -0.433 44.336 45.100 -0.552 0.000 0.798 157 G HN -0.164 nan 8.290 nan 0.000 0.504 158 K N -0.586 119.326 120.400 -0.814 0.000 2.551 158 K HA 0.744 4.167 4.320 -1.496 0.000 0.269 158 K C -0.026 176.090 176.600 -0.806 0.000 0.949 158 K CA 0.077 56.008 56.287 -0.592 0.000 0.849 158 K CB 2.308 34.672 32.500 -0.227 0.000 1.411 158 K HN 1.695 nan 8.250 nan 0.000 0.432 159 G N -0.163 108.042 108.800 -0.991 0.000 2.441 159 G HA2 -0.078 2.984 3.960 -1.496 0.000 0.222 159 G HA3 -0.078 2.984 3.960 -1.496 0.000 0.222 159 G C 0.419 174.963 174.900 -0.594 0.000 1.254 159 G CA 0.028 44.710 45.100 -0.697 0.000 0.959 159 G HN 0.426 nan 8.290 nan 0.000 0.474 160 T N 0.862 115.214 114.554 -0.336 0.000 2.802 160 T HA -0.143 3.309 4.350 -1.496 0.000 0.269 160 T C 1.859 176.503 174.700 -0.093 0.000 1.062 160 T CA 2.873 64.898 62.100 -0.125 0.000 1.133 160 T CB -0.542 68.339 68.868 0.021 0.000 0.852 160 T HN 0.658 nan 8.240 nan 0.000 0.485 161 F N -0.169 119.770 119.950 -0.019 0.000 2.692 161 F HA 0.584 4.211 4.527 -1.500 0.000 0.303 161 F C 1.148 176.945 175.800 -0.005 0.000 1.114 161 F CA -0.460 57.534 58.000 -0.011 0.000 1.361 161 F CB -0.808 38.173 39.000 -0.030 0.000 1.063 161 F HN 0.213 nan 8.300 nan 0.000 0.550 162 G N 1.771 110.464 108.800 -0.178 0.000 2.542 162 G HA2 -0.224 2.838 3.960 -1.496 0.000 0.235 162 G HA3 -0.224 2.838 3.960 -1.496 0.000 0.235 162 G C -0.728 174.067 174.900 -0.174 0.000 1.286 162 G CA -0.223 44.804 45.100 -0.122 0.000 0.904 162 G HN 0.793 nan 8.290 nan 0.000 0.577 163 K N -1.150 119.228 120.400 -0.037 0.000 2.259 163 K HA 0.770 4.193 4.320 -1.496 0.000 0.252 163 K C -0.953 175.701 176.600 0.090 0.000 0.936 163 K CA -1.051 55.228 56.287 -0.014 0.000 0.810 163 K CB 2.674 35.154 32.500 -0.035 0.000 1.143 163 K HN 0.667 nan 8.250 nan 0.000 0.427 164 V N 4.461 124.441 119.914 0.110 0.000 2.448 164 V HA 0.461 3.683 4.120 -1.496 0.000 0.295 164 V C -0.414 175.699 176.094 0.032 0.000 1.025 164 V CA -0.772 61.589 62.300 0.101 0.000 0.859 164 V CB 1.267 33.158 31.823 0.114 0.000 0.988 164 V HN 0.733 nan 8.190 nan 0.000 0.431 165 I N 4.884 125.475 120.570 0.035 0.000 2.498 165 I HA 0.336 3.608 4.170 -1.496 0.000 0.290 165 I C -0.643 175.449 176.117 -0.043 0.000 1.032 165 I CA -0.952 60.357 61.300 0.016 0.000 1.073 165 I CB 2.147 40.215 38.000 0.113 0.000 1.251 165 I HN 0.433 nan 8.210 nan 0.000 0.426 166 L N 8.780 129.917 121.223 -0.143 0.000 2.565 166 L HA 0.216 3.658 4.340 -1.496 0.000 0.275 166 L C -0.076 176.731 176.870 -0.106 0.000 1.137 166 L CA 0.394 55.083 54.840 -0.252 0.000 0.915 166 L CB 0.219 42.044 42.059 -0.389 0.000 1.232 166 L HN 0.426 nan 8.230 nan 0.000 0.473 167 V N 2.465 122.343 119.914 -0.059 0.000 2.994 167 V HA 0.654 3.876 4.120 -1.496 0.000 0.318 167 V C -0.404 175.725 176.094 0.059 0.000 1.085 167 V CA -1.102 61.161 62.300 -0.061 0.000 0.998 167 V CB 1.750 33.455 31.823 -0.197 0.000 1.063 167 V HN 0.759 nan 8.190 nan 0.000 0.447 168 K N 1.494 121.894 120.400 -0.000 0.000 2.413 168 K HA 0.371 3.793 4.320 -1.496 0.000 0.257 168 K C -0.342 176.252 176.600 -0.010 0.000 0.946 168 K CA -0.415 55.778 56.287 -0.158 0.000 0.823 168 K CB 1.614 33.926 32.500 -0.312 0.000 1.109 168 K HN 1.012 nan 8.250 nan 0.000 0.427 169 E N 4.054 124.285 120.200 0.050 0.000 2.351 169 E HA -0.045 3.408 4.350 -1.496 0.000 0.266 169 E C 0.205 176.676 176.600 -0.214 0.000 1.031 169 E CA 0.249 56.573 56.400 -0.127 0.000 0.911 169 E CB 0.756 30.527 29.700 0.118 0.000 0.986 169 E HN 0.514 nan 8.360 nan 0.000 0.446 170 K N 3.294 123.523 120.400 -0.285 0.000 2.009 170 K HA -0.206 3.216 4.320 -1.496 0.000 0.210 170 K C 1.765 178.272 176.600 -0.155 0.000 1.049 170 K CA 1.644 57.816 56.287 -0.193 0.000 0.929 170 K CB -0.105 32.286 32.500 -0.182 0.000 0.714 170 K HN 0.620 nan 8.250 nan 0.000 0.440 171 A N 0.487 123.205 122.820 -0.170 0.000 2.119 171 A HA -0.092 3.331 4.320 -1.496 0.000 0.217 171 A C 1.871 179.410 177.584 -0.076 0.000 1.153 171 A CA 1.821 53.790 52.037 -0.113 0.000 0.692 171 A CB -0.366 18.565 19.000 -0.115 0.000 0.799 171 A HN 0.504 nan 8.150 nan 0.000 0.458 172 T N -6.525 107.985 114.554 -0.074 0.000 3.004 172 T HA 0.419 3.872 4.350 -1.496 0.000 0.266 172 T C 1.365 176.019 174.700 -0.077 0.000 0.986 172 T CA 1.055 63.130 62.100 -0.042 0.000 0.902 172 T CB 0.205 69.084 68.868 0.018 0.000 1.118 172 T HN 1.590 nan 8.240 nan 0.000 0.522 173 G N 1.962 110.682 108.800 -0.134 0.000 2.166 173 G HA2 -0.300 2.762 3.960 -1.496 0.000 0.260 173 G HA3 -0.300 2.762 3.960 -1.496 0.000 0.260 173 G C 0.104 174.776 174.900 -0.380 0.000 0.986 173 G CA 0.229 45.198 45.100 -0.219 0.000 0.683 173 G HN 0.708 nan 8.290 nan 0.000 0.527 174 R N -0.848 119.470 120.500 -0.305 0.000 2.404 174 R HA 0.579 4.022 4.340 -1.496 0.000 0.291 174 R C -0.204 175.727 176.300 -0.616 0.000 1.025 174 R CA -0.601 55.272 56.100 -0.379 0.000 0.991 174 R CB 0.536 30.683 30.300 -0.255 0.000 1.053 174 R HN 0.272 nan 8.270 nan 0.000 0.479 175 Y N 1.677 121.763 120.300 -0.357 0.000 2.320 175 Y HA 0.330 3.994 4.550 -1.476 0.000 0.324 175 Y C -0.317 175.246 175.900 -0.563 0.000 1.190 175 Y CA 0.048 57.957 58.100 -0.318 0.000 1.215 175 Y CB 0.826 39.193 38.460 -0.156 0.000 1.221 175 Y HN 0.415 nan 8.280 nan 0.000 0.486 176 Y N -0.576 119.839 120.300 0.192 0.000 2.625 176 Y HA 0.662 4.310 4.550 -1.503 0.000 0.338 176 Y C -0.667 175.263 175.900 0.051 0.000 1.123 176 Y CA -1.904 56.306 58.100 0.184 0.000 1.046 176 Y CB 1.400 39.978 38.460 0.196 0.000 1.299 176 Y HN 0.570 nan 8.280 nan 0.000 0.464 177 A N 2.302 125.316 122.820 0.324 0.000 2.249 177 A HA 0.644 4.067 4.320 -1.496 0.000 0.314 177 A C -0.764 176.922 177.584 0.170 0.000 1.290 177 A CA -0.528 51.626 52.037 0.194 0.000 0.893 177 A CB 0.180 19.343 19.000 0.271 0.000 1.165 177 A HN 0.768 nan 8.150 nan 0.000 0.530 178 M N 4.035 123.691 119.600 0.093 0.000 2.066 178 M HA 0.289 3.871 4.480 -1.496 0.000 0.340 178 M C -0.244 176.115 176.300 0.099 0.000 1.053 178 M CA -0.326 55.015 55.300 0.069 0.000 0.983 178 M CB 0.619 33.208 32.600 -0.018 0.000 1.520 178 M HN 0.663 nan 8.290 nan 0.000 0.428 179 K N 6.899 127.388 120.400 0.149 0.000 2.234 179 K HA 0.485 3.907 4.320 -1.496 0.000 0.277 179 K C -1.626 175.045 176.600 0.118 0.000 1.038 179 K CA -0.318 56.076 56.287 0.180 0.000 0.888 179 K CB 0.638 33.294 32.500 0.260 0.000 1.091 179 K HN 0.778 nan 8.250 nan 0.000 0.467 180 I N 6.397 126.998 120.570 0.051 0.000 2.439 180 I HA 0.269 3.542 4.170 -1.496 0.000 0.283 180 I C -0.712 175.363 176.117 -0.070 0.000 1.023 180 I CA -0.813 60.452 61.300 -0.060 0.000 1.100 180 I CB 1.400 39.368 38.000 -0.054 0.000 1.238 180 I HN 0.399 nan 8.210 nan 0.000 0.445 181 L N 6.031 127.171 121.223 -0.137 0.000 2.334 181 L HA 0.532 3.974 4.340 -1.496 0.000 0.272 181 L C 0.014 176.762 176.870 -0.203 0.000 1.020 181 L CA -0.963 53.796 54.840 -0.136 0.000 0.812 181 L CB 1.155 43.143 42.059 -0.118 0.000 1.264 181 L HN 0.382 nan 8.230 nan 0.000 0.439 182 K N 1.975 122.279 120.400 -0.160 0.000 2.234 182 K HA 0.200 3.623 4.320 -1.496 0.000 0.282 182 K C 0.499 176.990 176.600 -0.181 0.000 1.039 182 K CA -0.345 55.837 56.287 -0.175 0.000 0.928 182 K CB 1.546 33.971 32.500 -0.125 0.000 1.039 182 K HN 0.485 nan 8.250 nan 0.000 0.470 183 K N 1.743 122.005 120.400 -0.229 0.000 2.218 183 K HA -0.195 3.227 4.320 -1.496 0.000 0.205 183 K C 1.416 177.997 176.600 -0.033 0.000 1.046 183 K CA 1.413 57.600 56.287 -0.168 0.000 0.933 183 K CB 0.253 32.665 32.500 -0.148 0.000 0.728 183 K HN 0.530 nan 8.250 nan 0.000 0.454 184 E N 0.295 120.459 120.200 -0.060 0.000 2.028 184 E HA -0.153 3.300 4.350 -1.496 0.000 0.191 184 E C 2.131 178.717 176.600 -0.022 0.000 0.988 184 E CA 1.552 57.932 56.400 -0.032 0.000 0.799 184 E CB -0.067 29.606 29.700 -0.045 0.000 0.755 184 E HN 0.237 nan 8.360 nan 0.000 0.447 185 V N -0.444 119.448 119.914 -0.037 0.000 2.594 185 V HA -0.201 3.021 4.120 -1.496 0.000 0.253 185 V C 2.010 178.095 176.094 -0.015 0.000 1.069 185 V CA 1.401 63.684 62.300 -0.028 0.000 1.082 185 V CB -0.635 31.166 31.823 -0.036 0.000 0.680 185 V HN 0.168 nan 8.190 nan 0.000 0.469 186 I N -0.262 120.307 120.570 -0.002 0.000 2.406 186 I HA -0.077 3.195 4.170 -1.496 0.000 0.249 186 I C 2.500 178.638 176.117 0.034 0.000 1.122 186 I CA 1.048 62.364 61.300 0.028 0.000 1.431 186 I CB -0.205 37.835 38.000 0.067 0.000 1.087 186 I HN 0.190 nan 8.210 nan 0.000 0.424 187 V N 1.100 121.040 119.914 0.043 0.000 2.323 187 V HA -0.223 2.999 4.120 -1.496 0.000 0.244 187 V C 2.784 178.871 176.094 -0.012 0.000 1.041 187 V CA 1.853 64.158 62.300 0.009 0.000 1.025 187 V CB -0.917 30.909 31.823 0.006 0.000 0.656 187 V HN 0.460 nan 8.190 nan 0.000 0.451 188 A N 0.157 122.972 122.820 -0.009 0.000 1.997 188 A HA -0.244 3.178 4.320 -1.496 0.000 0.221 188 A C 1.834 179.408 177.584 -0.017 0.000 1.172 188 A CA 1.786 53.815 52.037 -0.013 0.000 0.645 188 A CB -0.383 18.610 19.000 -0.012 0.000 0.813 188 A HN 0.613 nan 8.150 nan 0.000 0.454 189 K N 0.072 120.458 120.400 -0.024 0.000 2.684 189 K HA 0.093 3.516 4.320 -1.496 0.000 0.215 189 K C -0.408 176.155 176.600 -0.062 0.000 1.073 189 K CA 0.030 56.297 56.287 -0.032 0.000 1.197 189 K CB 0.036 32.519 32.500 -0.028 0.000 0.955 189 K HN 0.280 nan 8.250 nan 0.000 0.473 190 D N 3.875 124.243 120.400 -0.053 0.000 2.859 190 D HA -0.188 3.554 4.640 -1.496 0.000 0.214 190 D C -0.306 175.917 176.300 -0.128 0.000 1.250 190 D CA 1.057 55.017 54.000 -0.067 0.000 0.635 190 D CB -0.674 40.100 40.800 -0.045 0.000 0.961 190 D HN 0.722 nan 8.370 nan 0.000 0.395 191 E N -1.252 118.854 120.200 -0.157 0.000 3.843 191 E HA 0.152 3.605 4.350 -1.496 0.000 0.189 191 E C 1.101 177.626 176.600 -0.125 0.000 1.013 191 E CA -0.354 55.856 56.400 -0.317 0.000 1.395 191 E CB 0.019 29.334 29.700 -0.642 0.000 1.136 191 E HN 0.086 nan 8.360 nan 0.000 0.444 192 V N -0.639 119.264 119.914 -0.017 0.000 2.809 192 V HA -0.026 3.197 4.120 -1.496 0.000 0.256 192 V C 2.053 178.221 176.094 0.123 0.000 1.080 192 V CA 1.838 64.205 62.300 0.111 0.000 1.102 192 V CB 0.143 31.922 31.823 -0.074 0.000 0.705 192 V HN 0.443 nan 8.190 nan 0.000 0.475 193 A N -0.247 122.609 122.820 0.061 0.000 1.902 193 A HA -0.203 3.220 4.320 -1.496 0.000 0.217 193 A C 1.993 179.718 177.584 0.235 0.000 1.181 193 A CA 1.932 54.043 52.037 0.124 0.000 0.623 193 A CB -1.161 17.899 19.000 0.100 0.000 0.818 193 A HN 0.807 nan 8.150 nan 0.000 0.443 194 H N -0.346 118.778 119.070 0.091 0.000 2.353 194 H HA -0.148 3.510 4.556 -1.497 0.000 0.298 194 H C 2.594 178.007 175.328 0.141 0.000 1.103 194 H CA 1.667 57.768 56.048 0.088 0.000 1.293 194 H CB -0.094 29.710 29.762 0.072 0.000 1.372 194 H HN 0.732 nan 8.280 nan 0.000 0.501 195 T N -0.368 114.394 114.554 0.346 0.000 2.812 195 T HA -0.063 3.390 4.350 -1.496 0.000 0.264 195 T C 2.121 177.076 174.700 0.424 0.000 1.042 195 T CA 0.609 62.952 62.100 0.404 0.000 1.140 195 T CB -0.511 68.594 68.868 0.394 0.000 0.870 195 T HN 0.210 nan 8.240 nan 0.000 0.445 196 L N 0.878 122.308 121.223 0.345 0.000 2.046 196 L HA -0.070 3.372 4.340 -1.496 0.000 0.208 196 L C 3.161 180.131 176.870 0.168 0.000 1.077 196 L CA 1.635 56.635 54.840 0.268 0.000 0.747 196 L CB -1.463 40.716 42.059 0.200 0.000 0.896 196 L HN 0.321 nan 8.230 nan 0.000 0.432 197 T N -0.688 113.955 114.554 0.148 0.000 2.720 197 T HA -0.253 3.199 4.350 -1.496 0.000 0.268 197 T C 1.804 176.539 174.700 0.059 0.000 1.037 197 T CA 1.835 63.985 62.100 0.084 0.000 1.144 197 T CB -0.105 68.807 68.868 0.072 0.000 0.864 197 T HN 0.422 nan 8.240 nan 0.000 0.444 198 E N 0.928 121.183 120.200 0.093 0.000 2.046 198 E HA -0.172 3.281 4.350 -1.496 0.000 0.190 198 E C 2.266 178.811 176.600 -0.091 0.000 0.982 198 E CA 0.946 57.361 56.400 0.025 0.000 0.800 198 E CB -0.157 29.544 29.700 0.002 0.000 0.756 198 E HN 0.240 nan 8.360 nan 0.000 0.449 199 N N 1.004 119.732 118.700 0.047 0.000 2.061 199 N HA -0.239 3.603 4.740 -1.496 0.000 0.193 199 N C 1.876 177.297 175.510 -0.148 0.000 1.030 199 N CA 1.722 54.782 53.050 0.017 0.000 0.856 199 N CB -0.205 38.317 38.487 0.059 0.000 1.023 199 N HN 0.138 nan 8.380 nan 0.000 0.424 200 R N -0.595 119.849 120.500 -0.092 0.000 2.153 200 R HA 0.097 3.539 4.340 -1.496 0.000 0.218 200 R C 1.825 178.037 176.300 -0.148 0.000 1.072 200 R CA 0.574 56.606 56.100 -0.113 0.000 0.990 200 R CB 0.061 30.337 30.300 -0.042 0.000 0.889 200 R HN 0.063 nan 8.270 nan 0.000 0.452 201 V N 0.626 120.446 119.914 -0.156 0.000 2.488 201 V HA -0.131 3.092 4.120 -1.496 0.000 0.246 201 V C 2.071 177.945 176.094 -0.366 0.000 1.046 201 V CA 1.212 63.386 62.300 -0.211 0.000 1.053 201 V CB -0.157 31.574 31.823 -0.153 0.000 0.679 201 V HN 0.316 nan 8.190 nan 0.000 0.458 202 L N -0.532 120.448 121.223 -0.405 0.000 2.141 202 L HA -0.193 3.249 4.340 -1.496 0.000 0.209 202 L C 2.584 179.257 176.870 -0.328 0.000 1.094 202 L CA 1.472 56.060 54.840 -0.421 0.000 0.763 202 L CB -0.396 41.445 42.059 -0.364 0.000 0.908 202 L HN 0.386 nan 8.230 nan 0.000 0.437 203 Q N -0.468 119.107 119.800 -0.375 0.000 2.096 203 Q HA -0.074 3.368 4.340 -1.496 0.000 0.197 203 Q C 1.571 177.452 176.000 -0.198 0.000 0.964 203 Q CA 0.961 56.482 55.803 -0.470 0.000 0.838 203 Q CB 0.055 28.400 28.738 -0.656 0.000 0.906 203 Q HN 0.465 nan 8.270 nan 0.000 0.444 204 N N 0.178 118.789 118.700 -0.148 0.000 2.461 204 N HA 0.028 3.870 4.740 -1.496 0.000 0.188 204 N C -0.359 175.154 175.510 0.006 0.000 1.134 204 N CA 0.265 53.282 53.050 -0.056 0.000 0.878 204 N CB 0.533 38.986 38.487 -0.056 0.000 0.972 204 N HN -0.032 nan 8.380 nan 0.000 0.456 205 S N 1.305 116.993 115.700 -0.019 0.000 2.457 205 S HA 0.388 3.960 4.470 -1.496 0.000 0.289 205 S C 0.112 174.746 174.600 0.057 0.000 1.163 205 S CA -0.669 57.598 58.200 0.113 0.000 1.078 205 S CB 1.441 64.642 63.200 0.002 0.000 0.987 205 S HN 0.085 nan 8.310 nan 0.000 0.482 206 R N 3.277 123.836 120.500 0.098 0.000 2.409 206 R HA 0.452 3.894 4.340 -1.496 0.000 0.313 206 R C -1.056 175.077 176.300 -0.278 0.000 0.953 206 R CA -0.629 55.439 56.100 -0.054 0.000 0.849 206 R CB 1.274 31.565 30.300 -0.015 0.000 1.171 206 R HN 0.698 nan 8.270 nan 0.000 0.458 207 H N 4.020 122.831 119.070 -0.431 0.000 3.086 207 H HA 0.164 3.822 4.556 -1.497 0.000 0.353 207 H C -2.175 172.829 175.328 -0.539 0.000 1.134 207 H CA -1.394 54.277 56.048 -0.628 0.000 1.248 207 H CB 2.799 32.032 29.762 -0.881 0.000 1.878 207 H HN 0.215 nan 8.280 nan 0.000 0.527 208 P HA -0.070 nan 4.420 nan 0.000 0.223 208 P C 0.438 177.407 177.300 -0.552 0.000 1.144 208 P CA 1.019 63.532 63.100 -0.977 0.000 0.783 208 P CB 0.074 30.754 31.700 -1.699 0.000 0.771 209 F N -1.151 118.909 119.950 0.184 0.000 2.698 209 F HA 0.339 3.969 4.527 -1.496 0.000 0.304 209 F C 0.786 176.634 175.800 0.079 0.000 1.108 209 F CA -0.886 57.177 58.000 0.105 0.000 1.263 209 F CB -0.273 38.783 39.000 0.094 0.000 1.013 209 F HN -0.250 nan 8.300 nan 0.000 0.532 210 L N 0.444 121.785 121.223 0.197 0.000 2.365 210 L HA 0.473 3.916 4.340 -1.496 0.000 0.273 210 L C 0.224 177.180 176.870 0.145 0.000 1.000 210 L CA -1.030 53.926 54.840 0.193 0.000 0.819 210 L CB 1.992 44.136 42.059 0.143 0.000 1.284 210 L HN 0.025 nan 8.230 nan 0.000 0.418 211 T N 0.140 114.813 114.554 0.198 0.000 2.769 211 T HA 0.447 3.900 4.350 -1.496 0.000 0.293 211 T C 0.518 175.283 174.700 0.109 0.000 0.931 211 T CA -0.744 61.452 62.100 0.159 0.000 1.139 211 T CB 0.877 69.857 68.868 0.186 0.000 0.881 211 T HN 0.669 nan 8.240 nan 0.000 0.532 212 A N 3.722 126.587 122.820 0.075 0.000 2.561 212 A HA 0.384 3.807 4.320 -1.496 0.000 0.234 212 A C 0.234 177.862 177.584 0.072 0.000 1.055 212 A CA -0.508 51.561 52.037 0.054 0.000 0.756 212 A CB -0.191 18.843 19.000 0.056 0.000 0.986 212 A HN 0.926 nan 8.150 nan 0.000 0.505 213 L N 1.433 122.683 121.223 0.044 0.000 2.289 213 L HA 0.586 4.028 4.340 -1.496 0.000 0.285 213 L C 0.854 177.771 176.870 0.080 0.000 1.049 213 L CA -0.045 54.841 54.840 0.076 0.000 0.804 213 L CB 1.447 43.533 42.059 0.046 0.000 1.195 213 L HN 0.859 nan 8.230 nan 0.000 0.428 214 K N 3.562 123.930 120.400 -0.054 0.000 2.240 214 K HA 0.233 3.656 4.320 -1.496 0.000 0.202 214 K C -0.967 175.296 176.600 -0.562 0.000 1.053 214 K CA 0.862 56.931 56.287 -0.363 0.000 0.973 214 K CB 0.223 32.315 32.500 -0.679 0.000 0.924 214 K HN 0.525 nan 8.250 nan 0.000 0.477 215 Y N -0.269 120.103 120.300 0.121 0.000 2.492 215 Y HA 0.497 4.350 4.550 -1.162 0.000 0.346 215 Y C -0.848 175.244 175.900 0.320 0.000 0.997 215 Y CA -1.204 57.036 58.100 0.233 0.000 1.025 215 Y CB 2.441 41.062 38.460 0.267 0.000 1.263 215 Y HN -0.241 nan 8.280 nan 0.000 0.454 216 S N 3.955 119.938 115.700 0.472 0.000 2.451 216 S HA 0.799 4.371 4.470 -1.496 0.000 0.301 216 S C -1.107 173.740 174.600 0.412 0.000 1.116 216 S CA -0.738 57.592 58.200 0.217 0.000 1.093 216 S CB 0.310 63.299 63.200 -0.352 0.000 1.017 216 S HN 0.535 nan 8.310 nan 0.000 0.482 217 F N 0.448 120.569 119.950 0.285 0.000 2.645 217 F HA 0.719 4.450 4.527 -1.327 0.000 0.310 217 F C -0.895 175.002 175.800 0.161 0.000 1.102 217 F CA -1.204 56.950 58.000 0.257 0.000 0.952 217 F CB 1.236 40.321 39.000 0.142 0.000 1.326 217 F HN 0.529 nan 8.300 nan 0.000 0.456 218 Q N 0.988 120.822 119.800 0.056 0.000 2.399 218 Q HA 0.772 4.214 4.340 -1.496 0.000 0.276 218 Q C -1.095 174.904 176.000 -0.001 0.000 1.098 218 Q CA -0.660 54.981 55.803 -0.269 0.000 0.827 218 Q CB 2.623 31.108 28.738 -0.422 0.000 1.386 218 Q HN 0.953 nan 8.270 nan 0.000 0.443 219 T N -2.895 111.612 114.554 -0.079 0.000 2.708 219 T HA 0.223 3.675 4.350 -1.496 0.000 0.256 219 T C 1.176 175.894 174.700 0.029 0.000 0.946 219 T CA 0.188 62.331 62.100 0.071 0.000 1.039 219 T CB 0.183 69.132 68.868 0.134 0.000 1.557 219 T HN 0.856 nan 8.240 nan 0.000 0.576 220 H N -0.117 118.950 119.070 -0.005 0.000 2.428 220 H HA 0.077 3.732 4.556 -1.501 0.000 0.296 220 H C 1.247 176.559 175.328 -0.027 0.000 1.062 220 H CA 2.094 58.145 56.048 0.005 0.000 1.350 220 H CB -0.297 29.473 29.762 0.014 0.000 1.403 220 H HN 0.712 nan 8.280 nan 0.000 0.533 221 D N -0.132 119.751 120.400 -0.862 0.000 2.489 221 D HA 0.124 3.866 4.640 -1.496 0.000 0.231 221 D C 0.269 176.312 176.300 -0.427 0.000 1.114 221 D CA -0.186 53.344 54.000 -0.784 0.000 0.842 221 D CB 0.756 40.848 40.800 -1.180 0.000 1.133 221 D HN 0.198 nan 8.370 nan 0.000 0.506 222 R N -0.221 120.052 120.500 -0.377 0.000 2.837 222 R HA 0.667 4.109 4.340 -1.496 0.000 0.271 222 R C -1.000 174.978 176.300 -0.537 0.000 0.993 222 R CA -0.868 55.005 56.100 -0.378 0.000 0.931 222 R CB 2.235 32.367 30.300 -0.281 0.000 1.206 222 R HN -0.032 nan 8.270 nan 0.000 0.474 223 L N 0.962 121.797 121.223 -0.647 0.000 2.334 223 L HA 0.630 4.072 4.340 -1.496 0.000 0.276 223 L C -0.878 175.583 176.870 -0.682 0.000 1.014 223 L CA -0.822 53.482 54.840 -0.893 0.000 0.815 223 L CB 1.979 43.375 42.059 -1.106 0.000 1.268 223 L HN 0.595 nan 8.230 nan 0.000 0.428 224 C N 2.408 121.254 119.300 -0.758 0.000 2.608 224 C HA 0.561 4.123 4.460 -1.496 0.000 0.325 224 C C -0.781 173.915 174.990 -0.491 0.000 1.147 224 C CA -0.834 57.790 59.018 -0.657 0.000 1.359 224 C CB 1.080 28.123 27.740 -1.161 0.000 1.912 224 C HN 0.472 nan 8.230 nan 0.000 0.466 225 F N 2.357 122.294 119.950 -0.022 0.000 2.434 225 F HA 0.395 4.023 4.527 -1.498 0.000 0.355 225 F C 0.178 176.016 175.800 0.062 0.000 1.115 225 F CA -0.651 57.388 58.000 0.064 0.000 1.010 225 F CB 1.253 40.300 39.000 0.079 0.000 1.234 225 F HN 0.257 nan 8.300 nan 0.000 0.439 226 V N 5.665 125.737 119.914 0.263 0.000 2.387 226 V HA 0.247 3.469 4.120 -1.496 0.000 0.260 226 V C 0.258 176.421 176.094 0.114 0.000 1.054 226 V CA 0.122 62.506 62.300 0.141 0.000 0.967 226 V CB 0.115 32.032 31.823 0.156 0.000 1.036 226 V HN 0.686 nan 8.190 nan 0.000 0.481 227 M N 2.971 122.678 119.600 0.179 0.000 2.664 227 M HA 0.450 4.033 4.480 -1.496 0.000 0.314 227 M C 0.197 176.707 176.300 0.350 0.000 1.200 227 M CA -0.609 54.812 55.300 0.203 0.000 0.916 227 M CB 1.963 34.678 32.600 0.191 0.000 1.717 227 M HN 0.617 nan 8.290 nan 0.000 0.470 228 E N 1.467 121.872 120.200 0.341 0.000 2.608 228 E HA -0.139 3.313 4.350 -1.496 0.000 0.259 228 E C -1.614 175.219 176.600 0.388 0.000 0.951 228 E CA 0.199 56.840 56.400 0.403 0.000 0.945 228 E CB 0.522 30.372 29.700 0.250 0.000 0.916 228 E HN 0.493 nan 8.360 nan 0.000 0.477 229 Y N 3.850 124.298 120.300 0.247 0.000 2.365 229 Y HA 0.380 4.035 4.550 -1.492 0.000 0.340 229 Y C -0.565 175.452 175.900 0.195 0.000 1.016 229 Y CA -1.062 57.163 58.100 0.208 0.000 1.196 229 Y CB 0.743 39.310 38.460 0.177 0.000 1.167 229 Y HN 0.500 nan 8.280 nan 0.000 0.509 230 A N 6.621 129.422 122.820 -0.032 0.000 2.391 230 A HA 0.169 3.591 4.320 -1.496 0.000 0.316 230 A C 0.937 178.319 177.584 -0.337 0.000 1.381 230 A CA -0.331 51.627 52.037 -0.131 0.000 0.998 230 A CB -0.389 18.643 19.000 0.054 0.000 1.147 230 A HN 0.988 nan 8.150 nan 0.000 0.545 231 N N 2.922 121.345 118.700 -0.461 0.000 2.405 231 N HA -0.064 3.778 4.740 -1.496 0.000 0.175 231 N C 1.348 176.784 175.510 -0.122 0.000 1.051 231 N CA 0.964 53.702 53.050 -0.521 0.000 0.899 231 N CB 0.123 38.371 38.487 -0.399 0.000 1.000 231 N HN 0.623 nan 8.380 nan 0.000 0.451 232 G N 0.063 108.814 108.800 -0.082 0.000 2.848 232 G HA2 0.358 3.420 3.960 -1.496 0.000 0.208 232 G HA3 0.358 3.420 3.960 -1.496 0.000 0.208 232 G C 0.674 175.536 174.900 -0.065 0.000 1.152 232 G CA 0.463 45.565 45.100 0.003 0.000 0.789 232 G HN 0.606 nan 8.290 nan 0.000 0.531 233 G N 0.136 108.710 108.800 -0.376 0.000 2.627 233 G HA2 -0.108 2.955 3.960 -1.496 0.000 0.214 233 G HA3 -0.108 2.955 3.960 -1.496 0.000 0.214 233 G C -0.359 174.388 174.900 -0.254 0.000 1.331 233 G CA -0.350 44.278 45.100 -0.788 0.000 0.891 233 G HN 0.646 nan 8.290 nan 0.000 0.539 234 E N -0.220 119.889 120.200 -0.152 0.000 2.266 234 E HA 0.574 4.026 4.350 -1.496 0.000 0.277 234 E C 1.089 177.845 176.600 0.260 0.000 1.018 234 E CA -0.901 55.578 56.400 0.132 0.000 0.840 234 E CB 1.955 31.805 29.700 0.251 0.000 1.082 234 E HN 0.439 nan 8.360 nan 0.000 0.395 235 L N 2.281 123.642 121.223 0.230 0.000 2.156 235 L HA -0.044 3.398 4.340 -1.496 0.000 0.208 235 L C 1.691 178.716 176.870 0.258 0.000 1.095 235 L CA 1.351 56.334 54.840 0.240 0.000 0.770 235 L CB -0.611 41.480 42.059 0.053 0.000 0.914 235 L HN 0.761 nan 8.230 nan 0.000 0.439 236 F N -0.558 119.457 119.950 0.108 0.000 2.063 236 F HA -0.360 3.270 4.527 -1.496 0.000 0.298 236 F C 2.323 178.178 175.800 0.092 0.000 1.109 236 F CA 2.078 60.129 58.000 0.085 0.000 1.212 236 F CB -0.671 38.391 39.000 0.104 0.000 0.973 236 F HN 0.207 nan 8.300 nan 0.000 0.480 237 F N 0.767 120.789 119.950 0.120 0.000 2.015 237 F HA -0.373 3.258 4.527 -1.493 0.000 0.297 237 F C 2.892 178.584 175.800 -0.180 0.000 1.141 237 F CA 2.557 60.520 58.000 -0.061 0.000 1.192 237 F CB -0.999 37.927 39.000 -0.123 0.000 0.957 237 F HN 0.052 nan 8.300 nan 0.000 0.491 238 H N -0.306 118.906 119.070 0.237 0.000 2.319 238 H HA -0.193 3.465 4.556 -1.497 0.000 0.297 238 H C 2.211 177.481 175.328 -0.096 0.000 1.097 238 H CA 2.019 58.116 56.048 0.082 0.000 1.285 238 H CB -0.880 28.936 29.762 0.091 0.000 1.368 238 H HN 0.367 nan 8.280 nan 0.000 0.495 239 L N 0.746 121.907 121.223 -0.102 0.000 2.093 239 L HA -0.096 3.347 4.340 -1.496 0.000 0.208 239 L C 2.443 179.055 176.870 -0.430 0.000 1.085 239 L CA 1.062 55.602 54.840 -0.501 0.000 0.755 239 L CB -0.550 41.108 42.059 -0.667 0.000 0.904 239 L HN -0.003 nan 8.230 nan 0.000 0.435 240 S N -0.133 115.277 115.700 -0.484 0.000 2.393 240 S HA -0.265 3.307 4.470 -1.496 0.000 0.235 240 S C 2.012 176.400 174.600 -0.353 0.000 1.061 240 S CA 1.773 59.687 58.200 -0.476 0.000 1.129 240 S CB -0.366 62.482 63.200 -0.587 0.000 1.011 240 S HN 0.452 nan 8.310 nan 0.000 0.436 241 R N 1.363 121.652 120.500 -0.351 0.000 2.073 241 R HA -0.004 3.439 4.340 -1.496 0.000 0.234 241 R C 1.918 178.130 176.300 -0.148 0.000 1.134 241 R CA 1.226 57.182 56.100 -0.239 0.000 0.952 241 R CB -0.896 29.275 30.300 -0.216 0.000 0.850 241 R HN 0.625 nan 8.270 nan 0.000 0.433 242 E N 0.114 120.239 120.200 -0.125 0.000 2.447 242 E HA 0.096 3.548 4.350 -1.496 0.000 0.195 242 E C 0.733 177.260 176.600 -0.122 0.000 1.028 242 E CA -0.242 56.118 56.400 -0.066 0.000 0.876 242 E CB 0.217 29.953 29.700 0.060 0.000 0.885 242 E HN 0.216 nan 8.360 nan 0.000 0.500 243 R N -0.880 119.495 120.500 -0.208 0.000 1.680 243 R HA -0.195 3.247 4.340 -1.496 0.000 0.092 243 R C -0.150 175.994 176.300 -0.260 0.000 0.930 243 R CA 1.830 57.800 56.100 -0.217 0.000 1.943 243 R CB -1.018 29.197 30.300 -0.142 0.000 0.490 243 R HN 0.107 nan 8.270 nan 0.000 0.707 244 V N 0.784 120.572 119.914 -0.210 0.000 2.888 244 V HA 0.519 3.741 4.120 -1.496 0.000 0.309 244 V C -0.429 175.655 176.094 -0.016 0.000 1.114 244 V CA -0.737 61.456 62.300 -0.180 0.000 0.940 244 V CB 1.912 33.680 31.823 -0.092 0.000 1.021 244 V HN 0.045 nan 8.190 nan 0.000 0.426 245 F N 1.630 121.559 119.950 -0.034 0.000 2.379 245 F HA 0.521 4.149 4.527 -1.497 0.000 0.332 245 F C 1.170 176.951 175.800 -0.032 0.000 1.096 245 F CA -1.179 56.806 58.000 -0.024 0.000 1.105 245 F CB 1.442 40.457 39.000 0.025 0.000 1.189 245 F HN 0.633 nan 8.300 nan 0.000 0.515 246 S N 0.629 116.418 115.700 0.148 0.000 2.568 246 S HA -0.004 3.569 4.470 -1.496 0.000 0.282 246 S C 1.254 175.891 174.600 0.061 0.000 1.338 246 S CA -0.344 57.886 58.200 0.051 0.000 1.045 246 S CB 0.507 63.698 63.200 -0.015 0.000 0.873 246 S HN 0.778 nan 8.310 nan 0.000 0.516 247 E N 1.295 121.529 120.200 0.057 0.000 2.164 247 E HA -0.316 3.136 4.350 -1.496 0.000 0.206 247 E C 0.950 177.562 176.600 0.020 0.000 1.032 247 E CA 2.200 58.654 56.400 0.090 0.000 0.832 247 E CB -0.142 29.599 29.700 0.068 0.000 0.742 247 E HN 0.779 nan 8.360 nan 0.000 0.460 248 D N -0.826 119.537 120.400 -0.062 0.000 2.123 248 D HA -0.111 3.631 4.640 -1.496 0.000 0.200 248 D C 1.996 178.210 176.300 -0.144 0.000 0.976 248 D CA 0.837 54.764 54.000 -0.123 0.000 0.831 248 D CB -0.201 40.520 40.800 -0.132 0.000 0.974 248 D HN 0.121 nan 8.370 nan 0.000 0.469 249 R N 0.544 120.931 120.500 -0.189 0.000 2.066 249 R HA -0.047 3.395 4.340 -1.496 0.000 0.232 249 R C 2.131 178.231 176.300 -0.334 0.000 1.131 249 R CA 1.449 57.319 56.100 -0.383 0.000 0.955 249 R CB -0.189 29.832 30.300 -0.466 0.000 0.851 249 R HN 0.082 nan 8.270 nan 0.000 0.432 250 A N 0.906 123.726 122.820 0.000 0.000 1.908 250 A HA -0.215 3.207 4.320 -1.496 0.000 0.218 250 A C 2.170 179.893 177.584 0.231 0.000 1.181 250 A CA 1.619 53.785 52.037 0.215 0.000 0.627 250 A CB -0.632 18.525 19.000 0.262 0.000 0.818 250 A HN 0.409 nan 8.150 nan 0.000 0.445 251 R N -1.682 118.928 120.500 0.183 0.000 2.091 251 R HA -0.182 3.260 4.340 -1.496 0.000 0.238 251 R C 1.961 178.367 176.300 0.176 0.000 1.136 251 R CA 1.935 58.125 56.100 0.151 0.000 0.959 251 R CB -0.460 29.691 30.300 -0.248 0.000 0.856 251 R HN 0.518 nan 8.270 nan 0.000 0.437 252 F N 0.403 120.276 119.950 -0.129 0.000 2.051 252 F HA -0.243 3.385 4.527 -1.497 0.000 0.296 252 F C 1.616 177.371 175.800 -0.075 0.000 1.122 252 F CA 1.551 59.437 58.000 -0.189 0.000 1.201 252 F CB -0.551 38.202 39.000 -0.411 0.000 0.978 252 F HN -0.003 nan 8.300 nan 0.000 0.472 253 Y N 0.687 121.028 120.300 0.069 0.000 2.181 253 Y HA -0.037 3.616 4.550 -1.495 0.000 0.288 253 Y C 2.770 178.659 175.900 -0.019 0.000 1.146 253 Y CA 0.853 58.928 58.100 -0.042 0.000 1.164 253 Y CB -1.606 36.901 38.460 0.078 0.000 0.982 253 Y HN 0.160 nan 8.280 nan 0.000 0.515 254 G N -0.539 108.450 108.800 0.315 0.000 2.408 254 G HA2 -0.174 2.889 3.960 -1.496 0.000 0.217 254 G HA3 -0.174 2.889 3.960 -1.496 0.000 0.217 254 G C 1.979 177.088 174.900 0.349 0.000 1.150 254 G CA 1.046 46.371 45.100 0.376 0.000 0.776 254 G HN 0.474 nan 8.290 nan 0.000 0.542 255 A N 1.085 124.085 122.820 0.299 0.000 1.892 255 A HA -0.115 3.307 4.320 -1.496 0.000 0.218 255 A C 2.185 179.820 177.584 0.084 0.000 1.188 255 A CA 2.009 54.088 52.037 0.069 0.000 0.631 255 A CB -0.411 18.428 19.000 -0.268 0.000 0.822 255 A HN 0.466 nan 8.150 nan 0.000 0.447 256 E N -0.675 119.421 120.200 -0.173 0.000 2.107 256 E HA -0.094 3.358 4.350 -1.496 0.000 0.191 256 E C 1.924 178.491 176.600 -0.054 0.000 0.982 256 E CA 1.053 57.227 56.400 -0.377 0.000 0.809 256 E CB -0.248 28.823 29.700 -1.047 0.000 0.756 256 E HN 0.723 nan 8.360 nan 0.000 0.459 257 I N 0.754 121.331 120.570 0.011 0.000 2.252 257 I HA -0.226 3.047 4.170 -1.496 0.000 0.245 257 I C 2.388 178.574 176.117 0.115 0.000 1.102 257 I CA 0.667 61.996 61.300 0.049 0.000 1.385 257 I CB -0.142 37.895 38.000 0.062 0.000 1.064 257 I HN -0.060 nan 8.210 nan 0.000 0.414 258 V N -0.164 119.869 119.914 0.198 0.000 2.295 258 V HA -0.319 2.903 4.120 -1.496 0.000 0.246 258 V C 2.609 178.804 176.094 0.168 0.000 1.049 258 V CA 2.190 64.624 62.300 0.223 0.000 1.024 258 V CB -0.649 31.212 31.823 0.062 0.000 0.648 258 V HN 0.474 nan 8.190 nan 0.000 0.447 259 S N -0.026 115.831 115.700 0.262 0.000 2.378 259 S HA -0.311 3.262 4.470 -1.496 0.000 0.229 259 S C 2.034 176.744 174.600 0.184 0.000 1.052 259 S CA 2.220 60.634 58.200 0.357 0.000 1.084 259 S CB -0.396 63.189 63.200 0.643 0.000 0.950 259 S HN 0.659 nan 8.310 nan 0.000 0.440 260 A N 0.238 123.056 122.820 -0.002 0.000 2.016 260 A HA 0.264 3.686 4.320 -1.496 0.000 0.217 260 A C 2.180 179.685 177.584 -0.132 0.000 1.162 260 A CA 0.828 52.609 52.037 -0.426 0.000 0.662 260 A CB -0.420 18.406 19.000 -0.290 0.000 0.812 260 A HN 0.565 nan 8.150 nan 0.000 0.450 261 L N -0.876 120.293 121.223 -0.090 0.000 2.162 261 L HA -0.085 3.357 4.340 -1.496 0.000 0.205 261 L C 2.315 179.020 176.870 -0.276 0.000 1.086 261 L CA 1.327 56.019 54.840 -0.247 0.000 0.778 261 L CB -0.376 41.432 42.059 -0.417 0.000 0.928 261 L HN 0.387 nan 8.230 nan 0.000 0.446 262 D N -0.388 120.010 120.400 -0.003 0.000 2.123 262 D HA -0.296 3.446 4.640 -1.496 0.000 0.196 262 D C 2.005 178.366 176.300 0.101 0.000 0.992 262 D CA 1.477 55.523 54.000 0.075 0.000 0.833 262 D CB -0.068 40.779 40.800 0.078 0.000 0.954 262 D HN 0.309 nan 8.370 nan 0.000 0.455 263 Y N 1.006 121.306 120.300 0.001 0.000 2.036 263 Y HA -0.205 3.447 4.550 -1.497 0.000 0.273 263 Y C 2.267 178.191 175.900 0.040 0.000 1.135 263 Y CA 1.866 59.993 58.100 0.045 0.000 1.106 263 Y CB -0.694 37.806 38.460 0.067 0.000 0.976 263 Y HN -0.020 nan 8.280 nan 0.000 0.483 264 L N -0.280 120.968 121.223 0.042 0.000 2.085 264 L HA -0.421 3.021 4.340 -1.496 0.000 0.218 264 L C 2.493 179.403 176.870 0.067 0.000 1.080 264 L CA 2.216 57.066 54.840 0.017 0.000 0.776 264 L CB -0.969 41.184 42.059 0.156 0.000 0.891 264 L HN 0.529 nan 8.230 nan 0.000 0.437 265 H N -1.485 117.561 119.070 -0.039 0.000 2.294 265 H HA -0.093 3.565 4.556 -1.496 0.000 0.306 265 H C 2.484 177.785 175.328 -0.044 0.000 1.065 265 H CA 1.303 57.338 56.048 -0.022 0.000 1.343 265 H CB 0.118 29.906 29.762 0.043 0.000 1.396 265 H HN 0.387 nan 8.280 nan 0.000 0.506 266 S N 0.160 115.921 115.700 0.101 0.000 2.501 266 S HA -0.012 3.560 4.470 -1.496 0.000 0.220 266 S C 1.481 176.046 174.600 -0.058 0.000 0.997 266 S CA 0.559 58.779 58.200 0.032 0.000 0.919 266 S CB 0.263 63.493 63.200 0.050 0.000 0.778 266 S HN 0.415 nan 8.310 nan 0.000 0.523 267 E N -0.089 120.008 120.200 -0.172 0.000 2.399 267 E HA 0.230 3.683 4.350 -1.496 0.000 0.205 267 E C 1.045 177.473 176.600 -0.287 0.000 0.906 267 E CA 0.017 56.259 56.400 -0.265 0.000 0.998 267 E CB 0.312 29.761 29.700 -0.418 0.000 1.002 267 E HN 0.153 nan 8.360 nan 0.000 0.501 268 K N 0.503 120.722 120.400 -0.301 0.000 2.374 268 K HA 0.155 3.578 4.320 -1.496 0.000 0.202 268 K C -0.146 176.394 176.600 -0.100 0.000 1.040 268 K CA -0.080 56.090 56.287 -0.195 0.000 1.085 268 K CB 0.489 32.868 32.500 -0.202 0.000 0.873 268 K HN -0.025 nan 8.250 nan 0.000 0.539 269 N N 0.864 119.519 118.700 -0.075 0.000 2.714 269 N HA -0.171 3.671 4.740 -1.496 0.000 0.252 269 N C -0.942 174.544 175.510 -0.039 0.000 1.014 269 N CA 0.545 53.566 53.050 -0.049 0.000 0.735 269 N CB -1.392 37.065 38.487 -0.051 0.000 0.924 269 N HN -0.074 nan 8.380 nan 0.000 0.540 270 V N 0.204 120.116 119.914 -0.003 0.000 2.680 270 V HA 0.558 3.780 4.120 -1.496 0.000 0.309 270 V C 0.228 176.374 176.094 0.087 0.000 1.052 270 V CA -0.782 61.538 62.300 0.033 0.000 0.908 270 V CB 2.696 34.551 31.823 0.053 0.000 1.001 270 V HN -0.058 nan 8.190 nan 0.000 0.431 271 V N 4.525 124.469 119.914 0.050 0.000 2.407 271 V HA 0.232 3.454 4.120 -1.496 0.000 0.291 271 V C 0.302 176.472 176.094 0.126 0.000 1.018 271 V CA -0.333 62.000 62.300 0.055 0.000 0.842 271 V CB 1.241 33.028 31.823 -0.059 0.000 0.996 271 V HN 0.903 nan 8.190 nan 0.000 0.426 272 Y N 4.938 125.272 120.300 0.056 0.000 2.145 272 Y HA -0.166 3.485 4.550 -1.498 0.000 0.286 272 Y C 2.053 177.936 175.900 -0.029 0.000 1.145 272 Y CA 2.213 60.327 58.100 0.024 0.000 1.148 272 Y CB 0.071 38.528 38.460 -0.005 0.000 0.981 272 Y HN 0.715 nan 8.280 nan 0.000 0.507 273 R N -1.556 118.968 120.500 0.039 0.000 3.746 273 R HA -0.244 3.198 4.340 -1.496 0.000 0.465 273 R C -0.114 176.130 176.300 -0.093 0.000 0.725 273 R CA 1.375 57.450 56.100 -0.043 0.000 1.545 273 R CB -1.818 28.427 30.300 -0.091 0.000 2.197 273 R HN 0.382 nan 8.270 nan 0.000 0.438 274 D N 0.235 120.534 120.400 -0.167 0.000 2.819 274 D HA 0.169 3.912 4.640 -1.496 0.000 0.326 274 D C -0.929 175.434 176.300 0.105 0.000 1.408 274 D CA -0.415 53.495 54.000 -0.150 0.000 0.811 274 D CB 0.387 40.975 40.800 -0.352 0.000 1.148 274 D HN 0.038 nan 8.370 nan 0.000 0.457 275 L N 2.162 123.533 121.223 0.246 0.000 2.534 275 L HA 0.205 3.647 4.340 -1.496 0.000 0.271 275 L C -0.197 176.480 176.870 -0.321 0.000 1.178 275 L CA 0.886 55.746 54.840 0.033 0.000 0.907 275 L CB -0.223 41.832 42.059 -0.007 0.000 1.164 275 L HN 0.089 nan 8.230 nan 0.000 0.482 276 K N 2.916 123.090 120.400 -0.376 0.000 2.556 276 K HA 0.320 3.743 4.320 -1.496 0.000 0.274 276 K C 0.152 176.641 176.600 -0.185 0.000 0.966 276 K CA -1.012 54.875 56.287 -0.668 0.000 0.865 276 K CB 0.901 32.893 32.500 -0.846 0.000 1.444 276 K HN 0.183 nan 8.250 nan 0.000 0.433 277 L N 1.484 122.721 121.223 0.023 0.000 2.043 277 L HA -0.171 3.271 4.340 -1.496 0.000 0.212 277 L C 1.650 178.575 176.870 0.090 0.000 1.075 277 L CA 2.044 56.965 54.840 0.135 0.000 0.752 277 L CB -0.591 41.650 42.059 0.304 0.000 0.891 277 L HN 0.848 nan 8.230 nan 0.000 0.432 278 E N -0.718 119.487 120.200 0.010 0.000 2.265 278 E HA -0.140 3.312 4.350 -1.496 0.000 0.196 278 E C 1.189 177.725 176.600 -0.107 0.000 0.996 278 E CA 0.908 57.259 56.400 -0.082 0.000 0.832 278 E CB -0.192 29.391 29.700 -0.194 0.000 0.756 278 E HN 0.455 nan 8.360 nan 0.000 0.491 279 N N -0.086 118.546 118.700 -0.114 0.000 2.313 279 N HA 0.102 3.945 4.740 -1.496 0.000 0.207 279 N C -0.759 174.688 175.510 -0.105 0.000 1.141 279 N CA 0.244 53.214 53.050 -0.132 0.000 0.830 279 N CB 0.416 38.847 38.487 -0.093 0.000 1.008 279 N HN 0.096 nan 8.380 nan 0.000 0.481 280 L N 0.972 122.159 121.223 -0.060 0.000 2.316 280 L HA 0.442 3.885 4.340 -1.496 0.000 0.280 280 L C -0.210 176.648 176.870 -0.019 0.000 1.006 280 L CA -0.465 54.343 54.840 -0.054 0.000 0.836 280 L CB 1.111 43.136 42.059 -0.057 0.000 1.221 280 L HN -0.144 nan 8.230 nan 0.000 0.418 281 M N 3.575 123.169 119.600 -0.010 0.000 2.527 281 M HA 0.571 4.154 4.480 -1.496 0.000 0.283 281 M C -0.330 175.956 176.300 -0.023 0.000 1.188 281 M CA -0.619 54.690 55.300 0.014 0.000 0.941 281 M CB 1.464 34.100 32.600 0.059 0.000 1.498 281 M HN 0.375 nan 8.290 nan 0.000 0.510 282 L N 1.339 122.551 121.223 -0.018 0.000 2.385 282 L HA 0.312 3.754 4.340 -1.496 0.000 0.273 282 L C -0.547 176.323 176.870 0.000 0.000 0.990 282 L CA -0.989 53.838 54.840 -0.022 0.000 0.821 282 L CB 2.052 44.063 42.059 -0.079 0.000 1.279 282 L HN 0.706 nan 8.230 nan 0.000 0.412 283 D N 2.276 122.706 120.400 0.051 0.000 2.398 283 D HA 0.034 3.776 4.640 -1.496 0.000 0.247 283 D C 1.047 177.351 176.300 0.008 0.000 1.227 283 D CA -0.555 53.465 54.000 0.033 0.000 0.980 283 D CB 0.692 41.553 40.800 0.101 0.000 1.106 283 D HN 0.562 nan 8.370 nan 0.000 0.493 284 K N -0.214 120.180 120.400 -0.009 0.000 2.173 284 K HA -0.239 3.183 4.320 -1.496 0.000 0.207 284 K C 0.199 176.788 176.600 -0.019 0.000 1.046 284 K CA 1.785 58.065 56.287 -0.011 0.000 0.929 284 K CB -0.384 32.115 32.500 -0.002 0.000 0.720 284 K HN 0.434 nan 8.250 nan 0.000 0.453 285 D N -0.300 120.109 120.400 0.015 0.000 2.349 285 D HA 0.076 3.818 4.640 -1.496 0.000 0.214 285 D C 0.872 177.084 176.300 -0.146 0.000 1.063 285 D CA 0.777 54.759 54.000 -0.030 0.000 0.847 285 D CB 0.821 41.674 40.800 0.087 0.000 0.933 285 D HN 0.544 nan 8.370 nan 0.000 0.513 286 G N 1.511 110.262 108.800 -0.082 0.000 2.130 286 G HA2 -0.199 2.863 3.960 -1.496 0.000 0.216 286 G HA3 -0.199 2.863 3.960 -1.496 0.000 0.216 286 G C 0.071 174.998 174.900 0.046 0.000 0.999 286 G CA -0.404 44.660 45.100 -0.061 0.000 0.686 286 G HN 0.358 nan 8.290 nan 0.000 0.515 287 H N -0.214 118.990 119.070 0.224 0.000 2.505 287 H HA 0.385 4.043 4.556 -1.497 0.000 0.351 287 H C 1.002 176.410 175.328 0.132 0.000 1.151 287 H CA -0.317 55.887 56.048 0.259 0.000 1.339 287 H CB 1.088 31.044 29.762 0.323 0.000 1.483 287 H HN 0.058 nan 8.280 nan 0.000 0.558 288 I N 2.356 123.001 120.570 0.124 0.000 2.634 288 I HA -0.035 3.238 4.170 -1.496 0.000 0.284 288 I C 0.525 176.733 176.117 0.152 0.000 1.124 288 I CA 0.188 61.498 61.300 0.017 0.000 1.417 288 I CB 0.366 38.294 38.000 -0.120 0.000 1.396 288 I HN 0.258 nan 8.210 nan 0.000 0.571 289 K N 7.393 127.851 120.400 0.095 0.000 2.502 289 K HA 0.501 3.924 4.320 -1.496 0.000 0.254 289 K C -0.686 175.948 176.600 0.057 0.000 0.947 289 K CA -0.649 55.714 56.287 0.126 0.000 0.834 289 K CB 2.131 34.706 32.500 0.125 0.000 1.112 289 K HN 0.417 nan 8.250 nan 0.000 0.427 290 I N 2.543 123.146 120.570 0.055 0.000 2.441 290 I HA 0.135 3.408 4.170 -1.496 0.000 0.287 290 I C 0.563 176.688 176.117 0.014 0.000 1.049 290 I CA 0.258 61.530 61.300 -0.047 0.000 1.381 290 I CB 0.989 38.889 38.000 -0.168 0.000 1.409 290 I HN 0.490 nan 8.210 nan 0.000 0.523 291 T N 2.481 116.956 114.554 -0.131 0.000 2.888 291 T HA 0.410 3.862 4.350 -1.496 0.000 0.288 291 T C -0.835 173.557 174.700 -0.514 0.000 1.063 291 T CA -0.703 61.277 62.100 -0.200 0.000 1.010 291 T CB 1.502 70.320 68.868 -0.084 0.000 1.214 291 T HN 0.619 nan 8.240 nan 0.000 0.533 292 D N -0.115 119.968 120.400 -0.528 0.000 4.736 292 D HA -0.139 3.603 4.640 -1.496 0.000 0.234 292 D C -0.894 174.890 176.300 -0.860 0.000 1.210 292 D CA 0.178 53.882 54.000 -0.492 0.000 1.126 292 D CB -0.847 39.744 40.800 -0.348 0.000 0.669 292 D HN 0.551 nan 8.370 nan 0.000 0.319 293 F N 0.729 120.584 119.950 -0.159 0.000 2.654 293 F HA 0.350 3.978 4.527 -1.499 0.000 0.303 293 F C 2.234 177.902 175.800 -0.220 0.000 1.099 293 F CA 0.081 57.962 58.000 -0.198 0.000 1.270 293 F CB 0.581 39.515 39.000 -0.109 0.000 1.024 293 F HN 0.381 nan 8.300 nan 0.000 0.548 294 G N 0.699 109.428 108.800 -0.118 0.000 2.450 294 G HA2 -0.192 2.871 3.960 -1.496 0.000 0.220 294 G HA3 -0.192 2.871 3.960 -1.496 0.000 0.220 294 G C 1.424 176.146 174.900 -0.296 0.000 1.130 294 G CA 0.767 45.811 45.100 -0.093 0.000 0.760 294 G HN 0.402 nan 8.290 nan 0.000 0.557 295 L N 0.437 121.435 121.223 -0.375 0.000 2.628 295 L HA 0.253 3.695 4.340 -1.496 0.000 0.229 295 L C 0.706 177.392 176.870 -0.307 0.000 1.137 295 L CA -0.912 53.675 54.840 -0.422 0.000 0.909 295 L CB 0.044 41.874 42.059 -0.382 0.000 1.137 295 L HN 0.057 nan 8.230 nan 0.000 0.470 296 C N 1.264 120.417 119.300 -0.246 0.000 2.665 296 C HA 0.040 3.602 4.460 -1.496 0.000 0.416 296 C C 1.028 175.972 174.990 -0.077 0.000 1.305 296 C CA -0.087 58.858 59.018 -0.121 0.000 1.903 296 C CB 0.006 27.750 27.740 0.005 0.000 2.704 296 C HN 0.182 nan 8.230 nan 0.000 0.629 297 K N 2.717 123.091 120.400 -0.043 0.000 2.183 297 K HA 0.321 3.744 4.320 -1.496 0.000 0.274 297 K C 0.038 176.621 176.600 -0.029 0.000 1.009 297 K CA 0.227 56.490 56.287 -0.039 0.000 0.888 297 K CB 0.496 32.964 32.500 -0.053 0.000 1.078 297 K HN 0.686 nan 8.250 nan 0.000 0.459 298 E N 1.391 121.574 120.200 -0.028 0.000 2.250 298 E HA 0.357 3.809 4.350 -1.496 0.000 0.265 298 E C 0.164 176.742 176.600 -0.037 0.000 1.033 298 E CA -0.452 55.932 56.400 -0.027 0.000 0.888 298 E CB 0.986 30.675 29.700 -0.018 0.000 1.151 298 E HN 0.791 nan 8.360 nan 0.000 0.412 299 G N 1.510 110.287 108.800 -0.038 0.000 2.258 299 G HA2 -0.232 2.830 3.960 -1.496 0.000 0.274 299 G HA3 -0.232 2.830 3.960 -1.496 0.000 0.274 299 G C 0.057 174.925 174.900 -0.052 0.000 1.021 299 G CA -0.065 45.010 45.100 -0.041 0.000 0.798 299 G HN 0.272 nan 8.290 nan 0.000 0.507 300 I N 0.172 120.704 120.570 -0.064 0.000 2.325 300 I HA 0.367 3.639 4.170 -1.496 0.000 0.291 300 I C 0.868 176.941 176.117 -0.074 0.000 1.019 300 I CA -0.197 61.055 61.300 -0.081 0.000 1.302 300 I CB 1.210 39.142 38.000 -0.113 0.000 1.401 300 I HN 0.140 nan 8.210 nan 0.000 0.485 301 K N 3.879 124.242 120.400 -0.062 0.000 2.660 301 K HA 0.199 3.621 4.320 -1.496 0.000 0.262 301 K C 0.592 177.166 176.600 -0.044 0.000 0.981 301 K CA -0.690 55.570 56.287 -0.046 0.000 1.532 301 K CB 0.359 32.839 32.500 -0.034 0.000 2.490 301 K HN 0.436 nan 8.250 nan 0.000 0.886 302 D N 0.175 120.560 120.400 -0.025 0.000 1.359 302 D HA -0.205 3.537 4.640 -1.496 0.000 0.374 302 D C 1.273 177.561 176.300 -0.019 0.000 1.597 302 D CA 1.430 55.423 54.000 -0.012 0.000 1.303 302 D CB -0.790 40.006 40.800 -0.007 0.000 2.553 302 D HN 0.744 nan 8.370 nan 0.000 0.775 303 G N -0.519 108.273 108.800 -0.013 0.000 3.181 303 G HA2 0.332 3.395 3.960 -1.496 0.000 0.219 303 G HA3 0.332 3.395 3.960 -1.496 0.000 0.219 303 G C 0.432 175.309 174.900 -0.039 0.000 1.182 303 G CA 0.505 45.596 45.100 -0.014 0.000 0.791 303 G HN 0.610 nan 8.290 nan 0.000 0.537 304 A N 0.817 123.607 122.820 -0.051 0.000 2.624 304 A HA 0.422 3.845 4.320 -1.496 0.000 0.231 304 A C 1.072 178.594 177.584 -0.104 0.000 1.034 304 A CA 1.099 53.094 52.037 -0.070 0.000 0.754 304 A CB -0.093 18.865 19.000 -0.070 0.000 0.953 304 A HN 0.776 nan 8.150 nan 0.000 0.509 305 T N -0.126 114.353 114.554 -0.125 0.000 2.910 305 T HA 0.833 4.285 4.350 -1.496 0.000 0.287 305 T C -0.197 174.341 174.700 -0.271 0.000 1.050 305 T CA -0.839 61.142 62.100 -0.200 0.000 1.011 305 T CB 1.218 69.991 68.868 -0.159 0.000 1.195 305 T HN 0.652 nan 8.240 nan 0.000 0.540 306 M N 0.601 119.912 119.600 -0.481 0.000 2.618 306 M HA 0.579 4.161 4.480 -1.496 0.000 0.281 306 M C -0.914 175.028 176.300 -0.598 0.000 1.267 306 M CA -0.967 54.002 55.300 -0.552 0.000 0.845 306 M CB 2.912 35.043 32.600 -0.781 0.000 1.732 306 M HN 0.844 nan 8.290 nan 0.000 0.461 310 C N 2.117 121.197 119.300 -0.366 0.000 3.284 310 C HA 1.068 4.630 4.460 -1.496 0.000 0.348 310 C C 0.224 174.999 174.990 -0.359 0.000 1.448 310 C CA -0.149 58.661 59.018 -0.346 0.000 1.223 310 C CB 1.333 28.986 27.740 -0.145 0.000 1.588 310 C HN 2.294 nan 8.230 nan 0.000 0.451 311 G N 0.317 108.962 108.800 -0.258 0.000 2.250 311 G HA2 0.409 3.471 3.960 -1.496 0.000 0.196 311 G HA3 0.409 3.471 3.960 -1.496 0.000 0.196 311 G C -0.774 174.051 174.900 -0.125 0.000 1.308 311 G CA 0.129 45.116 45.100 -0.188 0.000 1.207 311 G HN 1.523 nan 8.290 nan 0.000 0.505 312 T N 2.600 117.131 114.554 -0.037 0.000 2.848 312 T HA 0.607 4.059 4.350 -1.496 0.000 0.285 312 T C -1.628 173.146 174.700 0.123 0.000 0.995 312 T CA -0.570 61.568 62.100 0.064 0.000 0.970 312 T CB 2.587 71.534 68.868 0.132 0.000 0.976 312 T HN 0.239 nan 8.240 nan 0.000 0.441 313 P HA -0.134 nan 4.420 nan 0.000 0.216 313 P C 1.108 178.502 177.300 0.156 0.000 1.157 313 P CA 1.180 64.318 63.100 0.064 0.000 0.880 313 P CB 0.271 31.811 31.700 -0.267 0.000 0.791 314 E N -2.217 118.091 120.200 0.180 0.000 2.265 314 E HA -0.165 3.288 4.350 -1.496 0.000 0.196 314 E C 1.288 177.910 176.600 0.037 0.000 0.996 314 E CA 1.092 57.570 56.400 0.130 0.000 0.832 314 E CB -0.695 29.072 29.700 0.112 0.000 0.756 314 E HN 0.499 nan 8.360 nan 0.000 0.491 315 Y N -0.440 119.979 120.300 0.198 0.000 2.458 315 Y HA 0.223 3.876 4.550 -1.495 0.000 0.256 315 Y C 0.292 176.373 175.900 0.302 0.000 1.159 315 Y CA -0.546 57.719 58.100 0.274 0.000 1.261 315 Y CB 0.333 38.902 38.460 0.182 0.000 1.119 315 Y HN -0.123 nan 8.280 nan 0.000 0.524 316 L N 1.038 122.384 121.223 0.205 0.000 2.490 316 L HA 0.174 3.616 4.340 -1.496 0.000 0.274 316 L C 0.727 177.416 176.870 -0.301 0.000 1.201 316 L CA -0.433 54.367 54.840 -0.066 0.000 0.869 316 L CB 0.339 42.276 42.059 -0.203 0.000 1.123 316 L HN 0.104 nan 8.230 nan 0.000 0.484 317 A N 5.096 127.530 122.820 -0.643 0.000 2.371 317 A HA 0.362 3.785 4.320 -1.496 0.000 0.257 317 A C -1.632 175.390 177.584 -0.936 0.000 1.089 317 A CA -1.178 50.046 52.037 -1.355 0.000 0.794 317 A CB 0.202 18.648 19.000 -0.923 0.000 1.029 317 A HN 0.604 nan 8.150 nan 0.000 0.488 318 P HA -0.230 nan 4.420 nan 0.000 0.214 318 P C 1.363 178.425 177.300 -0.398 0.000 1.163 318 P CA 1.770 64.511 63.100 -0.599 0.000 0.889 318 P CB 0.072 31.463 31.700 -0.514 0.000 0.790 319 E N -0.252 119.749 120.200 -0.332 0.000 2.267 319 E HA -0.117 3.335 4.350 -1.496 0.000 0.197 319 E C 1.741 178.230 176.600 -0.186 0.000 0.998 319 E CA 1.258 57.546 56.400 -0.187 0.000 0.830 319 E CB -1.196 28.447 29.700 -0.094 0.000 0.751 319 E HN 0.126 nan 8.360 nan 0.000 0.491 320 V N 1.565 121.292 119.914 -0.311 0.000 2.407 320 V HA -0.146 3.076 4.120 -1.496 0.000 0.245 320 V C 2.563 178.547 176.094 -0.184 0.000 1.041 320 V CA 0.995 63.119 62.300 -0.293 0.000 1.040 320 V CB -0.422 31.120 31.823 -0.468 0.000 0.671 320 V HN 0.191 nan 8.190 nan 0.000 0.455 321 L N -0.175 120.880 121.223 -0.279 0.000 2.261 321 L HA -0.130 3.312 4.340 -1.496 0.000 0.216 321 L C 2.400 179.104 176.870 -0.277 0.000 1.114 321 L CA 1.142 55.786 54.840 -0.326 0.000 0.777 321 L CB -0.407 41.392 42.059 -0.433 0.000 0.910 321 L HN 0.358 nan 8.230 nan 0.000 0.440 322 E N -0.550 119.524 120.200 -0.211 0.000 2.478 322 E HA -0.138 3.314 4.350 -1.496 0.000 0.194 322 E C 0.273 176.792 176.600 -0.135 0.000 1.045 322 E CA 0.323 56.628 56.400 -0.158 0.000 0.868 322 E CB 0.102 29.726 29.700 -0.127 0.000 0.885 322 E HN 0.302 nan 8.360 nan 0.000 0.505 323 D N 0.764 121.076 120.400 -0.146 0.000 2.981 323 D HA -0.133 3.609 4.640 -1.496 0.000 0.223 323 D C -0.675 175.597 176.300 -0.047 0.000 1.151 323 D CA 0.348 54.278 54.000 -0.118 0.000 0.827 323 D CB -1.075 39.631 40.800 -0.157 0.000 1.101 323 D HN 0.049 nan 8.370 nan 0.000 0.426 324 N N 1.054 119.742 118.700 -0.020 0.000 2.515 324 N HA 0.186 4.029 4.740 -1.496 0.000 0.279 324 N C -0.350 175.214 175.510 0.090 0.000 1.164 324 N CA -0.276 52.782 53.050 0.014 0.000 0.982 324 N CB 0.588 39.075 38.487 0.000 0.000 1.170 324 N HN 0.115 nan 8.380 nan 0.000 0.474 325 D N 0.896 121.323 120.400 0.045 0.000 2.525 325 D HA -0.004 3.738 4.640 -1.496 0.000 0.235 325 D C -0.168 176.169 176.300 0.062 0.000 1.137 325 D CA 0.940 54.944 54.000 0.007 0.000 0.868 325 D CB 0.087 40.859 40.800 -0.046 0.000 1.180 325 D HN 0.407 nan 8.370 nan 0.000 0.465 326 Y N -1.107 119.173 120.300 -0.034 0.000 2.576 326 Y HA 0.708 4.360 4.550 -1.497 0.000 0.346 326 Y C 0.169 176.048 175.900 -0.036 0.000 1.018 326 Y CA -1.162 56.916 58.100 -0.037 0.000 1.050 326 Y CB 1.230 39.662 38.460 -0.047 0.000 1.280 326 Y HN 0.311 nan 8.280 nan 0.000 0.474 327 G N 1.246 110.097 108.800 0.086 0.000 3.211 327 G HA2 0.292 3.354 3.960 -1.496 0.000 0.167 327 G HA3 0.292 3.354 3.960 -1.496 0.000 0.167 327 G C 0.127 175.058 174.900 0.051 0.000 1.212 327 G CA -0.770 44.324 45.100 -0.011 0.000 0.928 327 G HN 0.871 nan 8.290 nan 0.000 0.607 328 R N -0.717 119.758 120.500 -0.042 0.000 2.189 328 R HA 0.193 3.635 4.340 -1.496 0.000 0.218 328 R C 2.135 178.415 176.300 -0.034 0.000 1.074 328 R CA 1.389 57.394 56.100 -0.159 0.000 0.991 328 R CB -0.500 29.507 30.300 -0.489 0.000 0.883 328 R HN 0.336 nan 8.270 nan 0.000 0.457 329 A N 2.276 125.183 122.820 0.144 0.000 2.139 329 A HA -0.116 3.307 4.320 -1.496 0.000 0.221 329 A C 2.396 180.113 177.584 0.223 0.000 1.159 329 A CA 1.535 53.754 52.037 0.305 0.000 0.662 329 A CB -0.685 18.516 19.000 0.334 0.000 0.796 329 A HN 0.361 nan 8.150 nan 0.000 0.463 330 V N -1.610 118.387 119.914 0.139 0.000 2.317 330 V HA -0.333 2.890 4.120 -1.496 0.000 0.251 330 V C 1.805 177.981 176.094 0.137 0.000 1.065 330 V CA 2.600 64.970 62.300 0.117 0.000 1.049 330 V CB -0.984 30.856 31.823 0.028 0.000 0.651 330 V HN 0.441 nan 8.190 nan 0.000 0.450 331 D N -0.453 119.922 120.400 -0.041 0.000 2.178 331 D HA -0.094 3.649 4.640 -1.496 0.000 0.202 331 D C 1.804 177.982 176.300 -0.204 0.000 0.974 331 D CA 1.581 55.473 54.000 -0.180 0.000 0.841 331 D CB -0.319 40.265 40.800 -0.360 0.000 0.953 331 D HN 0.784 nan 8.370 nan 0.000 0.478 332 W N 0.093 121.543 121.300 0.249 0.000 2.476 332 W HA -0.008 3.755 4.660 -1.495 0.000 0.281 332 W C 2.327 178.967 176.519 0.201 0.000 1.230 332 W CA -0.472 56.988 57.345 0.192 0.000 1.287 332 W CB -0.446 29.118 29.460 0.172 0.000 1.108 332 W HN 0.029 nan 8.180 nan 0.000 0.567 333 W N 1.720 123.176 121.300 0.261 0.000 2.355 333 W HA -0.131 3.631 4.660 -1.497 0.000 0.309 333 W C 1.904 178.537 176.519 0.190 0.000 1.206 333 W CA 2.264 59.724 57.345 0.191 0.000 1.284 333 W CB -1.045 28.490 29.460 0.124 0.000 1.145 333 W HN -0.026 nan 8.180 nan 0.000 0.502 334 G N 1.693 110.705 108.800 0.354 0.000 2.442 334 G HA2 -0.328 2.735 3.960 -1.496 0.000 0.219 334 G HA3 -0.328 2.735 3.960 -1.496 0.000 0.219 334 G C 1.486 176.491 174.900 0.175 0.000 1.141 334 G CA 1.159 46.435 45.100 0.293 0.000 0.763 334 G HN 0.340 nan 8.290 nan 0.000 0.554 335 L N 1.226 122.551 121.223 0.170 0.000 2.217 335 L HA 0.236 3.679 4.340 -1.496 0.000 0.211 335 L C 2.704 179.636 176.870 0.104 0.000 1.107 335 L CA 1.938 56.885 54.840 0.179 0.000 0.783 335 L CB -0.592 41.651 42.059 0.307 0.000 0.919 335 L HN 0.133 nan 8.230 nan 0.000 0.442 336 G N -0.863 107.937 108.800 0.000 0.000 2.418 336 G HA2 -0.193 2.870 3.960 -1.496 0.000 0.217 336 G HA3 -0.193 2.869 3.960 -1.496 0.000 0.217 336 G C 1.442 176.262 174.900 -0.133 0.000 1.158 336 G CA 1.033 46.062 45.100 -0.118 0.000 0.771 336 G HN 0.311 nan 8.290 nan 0.000 0.545 337 V N 0.329 120.130 119.914 -0.189 0.000 2.453 337 V HA -0.109 3.113 4.120 -1.496 0.000 0.247 337 V C 2.932 179.057 176.094 0.052 0.000 1.048 337 V CA 1.234 63.437 62.300 -0.160 0.000 1.049 337 V CB -0.008 31.716 31.823 -0.166 0.000 0.672 337 V HN 0.246 nan 8.190 nan 0.000 0.457 338 V N -0.689 119.322 119.914 0.161 0.000 2.407 338 V HA -0.181 3.041 4.120 -1.496 0.000 0.245 338 V C 2.461 178.640 176.094 0.143 0.000 1.041 338 V CA 1.476 63.894 62.300 0.196 0.000 1.040 338 V CB -0.460 31.476 31.823 0.190 0.000 0.671 338 V HN 0.387 nan 8.190 nan 0.000 0.455 339 M N -0.954 118.714 119.600 0.114 0.000 2.159 339 M HA -0.180 3.403 4.480 -1.496 0.000 0.263 339 M C 2.231 178.553 176.300 0.037 0.000 1.063 339 M CA 1.889 57.237 55.300 0.079 0.000 1.110 339 M CB -1.121 31.484 32.600 0.009 0.000 1.374 339 M HN 0.515 nan 8.290 nan 0.000 0.411 340 Y N 0.938 121.176 120.300 -0.103 0.000 2.314 340 Y HA -0.195 3.457 4.550 -1.497 0.000 0.293 340 Y C 2.453 178.273 175.900 -0.135 0.000 1.129 340 Y CA 1.817 59.820 58.100 -0.162 0.000 1.201 340 Y CB 0.013 38.323 38.460 -0.251 0.000 0.999 340 Y HN 0.340 nan 8.280 nan 0.000 0.541 341 E N -0.206 120.075 120.200 0.134 0.000 2.107 341 E HA -0.173 3.280 4.350 -1.496 0.000 0.191 341 E C 2.062 178.626 176.600 -0.060 0.000 0.982 341 E CA 1.231 57.661 56.400 0.050 0.000 0.809 341 E CB -0.090 29.646 29.700 0.061 0.000 0.756 341 E HN 0.506 nan 8.360 nan 0.000 0.459 342 M N -0.409 119.180 119.600 -0.018 0.000 2.156 342 M HA -0.085 3.497 4.480 -1.496 0.000 0.264 342 M C 2.226 178.499 176.300 -0.044 0.000 1.067 342 M CA 1.351 56.633 55.300 -0.030 0.000 1.131 342 M CB -0.062 32.669 32.600 0.218 0.000 1.368 342 M HN 0.251 nan 8.290 nan 0.000 0.416 343 M N -1.550 118.014 119.600 -0.059 0.000 2.435 343 M HA -0.078 3.504 4.480 -1.496 0.000 0.265 343 M C 1.894 178.087 176.300 -0.178 0.000 1.104 343 M CA 0.701 55.950 55.300 -0.085 0.000 1.140 343 M CB 0.035 32.580 32.600 -0.092 0.000 1.372 343 M HN 0.356 nan 8.290 nan 0.000 0.456 344 C N -0.540 118.587 119.300 -0.288 0.000 2.700 344 C HA 0.351 3.913 4.460 -1.496 0.000 0.297 344 C C 1.805 176.673 174.990 -0.203 0.000 1.293 344 C CA 0.550 59.360 59.018 -0.347 0.000 1.756 344 C CB -0.107 27.181 27.740 -0.754 0.000 2.210 344 C HN 0.805 nan 8.230 nan 0.000 0.553 345 G N 1.543 110.242 108.800 -0.168 0.000 2.157 345 G HA2 -0.212 2.850 3.960 -1.496 0.000 0.248 345 G HA3 -0.212 2.850 3.960 -1.496 0.000 0.248 345 G C 0.001 174.835 174.900 -0.110 0.000 0.979 345 G CA 0.455 45.467 45.100 -0.148 0.000 0.650 345 G HN 0.770 nan 8.290 nan 0.000 0.529 346 R N -1.310 119.162 120.500 -0.048 0.000 2.716 346 R HA 0.737 4.180 4.340 -1.496 0.000 0.271 346 R C -0.224 176.098 176.300 0.038 0.000 1.028 346 R CA -1.308 54.771 56.100 -0.035 0.000 0.883 346 R CB 0.775 31.055 30.300 -0.034 0.000 1.250 346 R HN 0.131 nan 8.270 nan 0.000 0.465 347 L N 1.633 122.815 121.223 -0.068 0.000 2.483 347 L HA 0.165 3.607 4.340 -1.496 0.000 0.275 347 L C -1.234 175.433 176.870 -0.337 0.000 1.220 347 L CA -1.575 53.175 54.840 -0.149 0.000 0.833 347 L CB 0.504 42.486 42.059 -0.128 0.000 1.102 347 L HN 0.614 nan 8.230 nan 0.000 0.490 348 P HA -0.071 nan 4.420 nan 0.000 0.220 348 P C -0.331 176.220 177.300 -1.248 0.000 1.152 348 P CA 1.204 63.421 63.100 -1.471 0.000 0.812 348 P CB 0.199 30.716 31.700 -1.971 0.000 0.792 349 F N -0.793 119.041 119.950 -0.194 0.000 2.499 349 F HA 0.481 4.110 4.527 -1.497 0.000 0.333 349 F C -0.375 175.469 175.800 0.074 0.000 1.138 349 F CA -1.206 56.770 58.000 -0.040 0.000 0.945 349 F CB 1.182 40.185 39.000 0.005 0.000 1.181 349 F HN -0.237 nan 8.300 nan 0.000 0.435 350 Y N 3.602 123.949 120.300 0.079 0.000 2.396 350 Y HA 0.527 4.179 4.550 -1.496 0.000 0.332 350 Y C -1.283 174.648 175.900 0.052 0.000 1.034 350 Y CA -1.123 57.006 58.100 0.050 0.000 1.057 350 Y CB 1.486 39.952 38.460 0.009 0.000 1.220 350 Y HN 0.704 nan 8.280 nan 0.000 0.440 351 N N 3.981 122.240 118.700 -0.735 0.000 2.504 351 N HA 0.146 3.989 4.740 -1.496 0.000 0.268 351 N C -0.418 174.646 175.510 -0.744 0.000 1.184 351 N CA -0.340 52.333 53.050 -0.629 0.000 0.875 351 N CB 2.245 40.580 38.487 -0.254 0.000 1.630 351 N HN 0.895 nan 8.380 nan 0.000 0.486 352 Q N 0.043 119.525 119.800 -0.530 0.000 2.311 352 Q HA -0.021 3.421 4.340 -1.496 0.000 0.203 352 Q C -0.503 175.370 176.000 -0.210 0.000 0.954 352 Q CA 0.793 56.421 55.803 -0.292 0.000 0.885 352 Q CB 0.092 28.753 28.738 -0.129 0.000 0.963 352 Q HN 0.479 nan 8.270 nan 0.000 0.471 353 D N -0.280 119.998 120.400 -0.203 0.000 2.325 353 D HA 0.029 3.772 4.640 -1.496 0.000 0.251 353 D C 0.503 176.700 176.300 -0.172 0.000 1.196 353 D CA 0.055 53.946 54.000 -0.182 0.000 0.866 353 D CB 0.658 41.376 40.800 -0.137 0.000 1.101 353 D HN 0.128 nan 8.370 nan 0.000 0.476 354 H N 2.408 121.256 119.070 -0.371 0.000 2.321 354 H HA -0.136 3.522 4.556 -1.496 0.000 0.300 354 H C 1.709 176.563 175.328 -0.791 0.000 1.087 354 H CA 1.069 56.688 56.048 -0.714 0.000 1.319 354 H CB 0.398 29.724 29.762 -0.726 0.000 1.379 354 H HN 0.649 nan 8.280 nan 0.000 0.501 355 E N 1.441 121.480 120.200 -0.268 0.000 2.070 355 E HA -0.216 3.236 4.350 -1.496 0.000 0.197 355 E C 1.763 178.313 176.600 -0.083 0.000 1.004 355 E CA 1.384 57.718 56.400 -0.110 0.000 0.805 355 E CB 0.162 29.841 29.700 -0.035 0.000 0.744 355 E HN 0.271 nan 8.360 nan 0.000 0.451 356 K N 0.582 120.920 120.400 -0.104 0.000 2.097 356 K HA -0.128 3.294 4.320 -1.496 0.000 0.205 356 K C 2.301 178.859 176.600 -0.069 0.000 1.050 356 K CA 0.859 57.106 56.287 -0.067 0.000 0.938 356 K CB -0.720 31.737 32.500 -0.071 0.000 0.718 356 K HN 0.270 nan 8.250 nan 0.000 0.442 357 L N 0.444 121.574 121.223 -0.155 0.000 2.141 357 L HA -0.036 3.406 4.340 -1.496 0.000 0.209 357 L C 1.894 178.794 176.870 0.050 0.000 1.094 357 L CA 1.562 56.336 54.840 -0.110 0.000 0.763 357 L CB -0.420 41.515 42.059 -0.207 0.000 0.908 357 L HN -0.103 nan 8.230 nan 0.000 0.437 358 F N 0.301 120.213 119.950 -0.064 0.000 2.293 358 F HA 0.011 3.640 4.527 -1.497 0.000 0.297 358 F C 2.563 178.290 175.800 -0.121 0.000 1.089 358 F CA 1.004 58.944 58.000 -0.100 0.000 1.377 358 F CB -0.995 37.968 39.000 -0.061 0.000 1.051 358 F HN 0.377 nan 8.300 nan 0.000 0.511 359 E N 0.728 120.996 120.200 0.114 0.000 2.106 359 E HA -0.163 3.289 4.350 -1.496 0.000 0.192 359 E C 2.096 178.692 176.600 -0.006 0.000 0.984 359 E CA 1.023 57.444 56.400 0.035 0.000 0.806 359 E CB -0.291 29.427 29.700 0.031 0.000 0.750 359 E HN 0.376 nan 8.360 nan 0.000 0.458 360 L N 0.601 121.826 121.223 0.004 0.000 1.970 360 L HA -0.214 3.229 4.340 -1.496 0.000 0.212 360 L C 2.701 179.435 176.870 -0.228 0.000 1.071 360 L CA 1.404 56.254 54.840 0.017 0.000 0.751 360 L CB -0.551 41.600 42.059 0.154 0.000 0.889 360 L HN 0.225 nan 8.230 nan 0.000 0.432 361 I N -0.325 119.937 120.570 -0.514 0.000 2.236 361 I HA -0.351 2.922 4.170 -1.496 0.000 0.249 361 I C 2.370 178.193 176.117 -0.489 0.000 1.102 361 I CA 1.537 62.271 61.300 -0.943 0.000 1.365 361 I CB -0.267 37.400 38.000 -0.554 0.000 1.051 361 I HN 0.237 nan 8.210 nan 0.000 0.420 362 L N -1.241 119.830 121.223 -0.255 0.000 2.209 362 L HA -0.052 3.391 4.340 -1.496 0.000 0.207 362 L C 2.230 179.054 176.870 -0.076 0.000 1.094 362 L CA 0.650 55.392 54.840 -0.162 0.000 0.790 362 L CB -0.194 41.790 42.059 -0.125 0.000 0.932 362 L HN 0.283 nan 8.230 nan 0.000 0.447 363 M N -1.496 118.079 119.600 -0.041 0.000 2.571 363 M HA 0.190 3.772 4.480 -1.496 0.000 0.259 363 M C 0.402 176.735 176.300 0.055 0.000 1.205 363 M CA 0.726 56.032 55.300 0.010 0.000 1.138 363 M CB 0.290 32.898 32.600 0.014 0.000 1.329 363 M HN -0.016 nan 8.290 nan 0.000 0.503 364 E N 1.221 121.479 120.200 0.097 0.000 2.207 364 E HA 0.288 3.740 4.350 -1.496 0.000 0.270 364 E C -0.488 176.251 176.600 0.232 0.000 0.927 364 E CA -0.389 56.105 56.400 0.156 0.000 0.799 364 E CB 1.902 31.704 29.700 0.170 0.000 1.172 364 E HN 0.081 nan 8.360 nan 0.000 0.404 365 E N 1.872 122.172 120.200 0.167 0.000 2.366 365 E HA 0.166 3.619 4.350 -1.496 0.000 0.266 365 E C 0.656 177.290 176.600 0.056 0.000 1.051 365 E CA -0.350 56.141 56.400 0.151 0.000 0.884 365 E CB 0.813 30.601 29.700 0.147 0.000 1.006 365 E HN 0.452 nan 8.360 nan 0.000 0.417 366 I N -0.265 120.253 120.570 -0.086 0.000 2.948 366 I HA 0.062 3.334 4.170 -1.496 0.000 0.290 366 I C 0.253 176.155 176.117 -0.359 0.000 1.226 366 I CA -0.271 60.799 61.300 -0.383 0.000 1.413 366 I CB 0.358 37.987 38.000 -0.618 0.000 1.352 366 I HN 0.006 nan 8.210 nan 0.000 0.597 367 R N 4.399 124.731 120.500 -0.279 0.000 2.457 367 R HA 0.507 3.949 4.340 -1.496 0.000 0.284 367 R C -1.282 174.882 176.300 -0.227 0.000 1.024 367 R CA -0.771 55.255 56.100 -0.123 0.000 1.025 367 R CB 0.684 30.974 30.300 -0.016 0.000 1.063 367 R HN 0.610 nan 8.270 nan 0.000 0.493 368 F N 2.592 122.571 119.950 0.047 0.000 2.430 368 F HA 0.341 3.971 4.527 -1.496 0.000 0.362 368 F C -1.608 174.165 175.800 -0.046 0.000 1.103 368 F CA -2.309 55.682 58.000 -0.015 0.000 1.045 368 F CB 1.180 40.176 39.000 -0.008 0.000 1.276 368 F HN 0.216 nan 8.300 nan 0.000 0.444 369 P HA 0.009 nan 4.420 nan 0.000 0.263 369 P C 0.680 177.997 177.300 0.029 0.000 1.175 369 P CA -0.135 62.968 63.100 0.005 0.000 0.761 369 P CB 0.724 32.380 31.700 -0.074 0.000 0.794 370 R N 1.268 121.780 120.500 0.020 0.000 2.377 370 R HA -0.037 3.405 4.340 -1.496 0.000 0.207 370 R C 1.276 177.575 176.300 -0.002 0.000 1.075 370 R CA 0.932 57.040 56.100 0.012 0.000 1.035 370 R CB -1.581 28.723 30.300 0.007 0.000 0.857 370 R HN 0.584 nan 8.270 nan 0.000 0.475 371 T N -2.455 112.092 114.554 -0.012 0.000 3.081 371 T HA 0.213 3.665 4.350 -1.496 0.000 0.250 371 T C 0.997 175.688 174.700 -0.014 0.000 1.100 371 T CA -0.202 61.888 62.100 -0.017 0.000 1.038 371 T CB 0.214 69.065 68.868 -0.028 0.000 0.962 371 T HN 0.005 nan 8.240 nan 0.000 0.516 372 L N 2.495 123.712 121.223 -0.010 0.000 2.360 372 L HA 0.502 3.944 4.340 -1.496 0.000 0.276 372 L C 1.180 178.053 176.870 0.004 0.000 1.121 372 L CA -0.780 54.059 54.840 -0.002 0.000 0.845 372 L CB 0.579 42.649 42.059 0.017 0.000 1.143 372 L HN 0.292 nan 8.230 nan 0.000 0.452 373 G N 3.391 112.202 108.800 0.019 0.000 2.572 373 G HA2 0.245 3.307 3.960 -1.496 0.000 0.261 373 G HA3 0.245 3.307 3.960 -1.496 0.000 0.261 373 G C -1.722 173.191 174.900 0.022 0.000 1.197 373 G CA -0.903 44.210 45.100 0.022 0.000 0.870 373 G HN 0.489 nan 8.290 nan 0.000 0.548 374 P HA -0.031 nan 4.420 nan 0.000 0.219 374 P C 1.089 178.412 177.300 0.039 0.000 1.150 374 P CA 0.972 64.067 63.100 -0.008 0.000 0.814 374 P CB 0.417 32.110 31.700 -0.012 0.000 0.787 375 E N 0.639 120.896 120.200 0.095 0.000 2.051 375 E HA -0.110 3.342 4.350 -1.496 0.000 0.192 375 E C 2.312 179.043 176.600 0.219 0.000 0.991 375 E CA 1.630 58.154 56.400 0.205 0.000 0.799 375 E CB -1.273 28.576 29.700 0.250 0.000 0.748 375 E HN 0.157 nan 8.360 nan 0.000 0.449 376 A N 1.308 124.221 122.820 0.155 0.000 1.877 376 A HA -0.251 3.172 4.320 -1.496 0.000 0.216 376 A C 1.918 179.463 177.584 -0.065 0.000 1.186 376 A CA 1.754 53.739 52.037 -0.086 0.000 0.620 376 A CB -0.411 18.585 19.000 -0.006 0.000 0.822 376 A HN 0.095 nan 8.150 nan 0.000 0.443 377 K N -0.454 119.950 120.400 0.008 0.000 2.147 377 K HA -0.107 3.316 4.320 -1.496 0.000 0.205 377 K C 2.354 178.977 176.600 0.038 0.000 1.049 377 K CA 1.338 57.636 56.287 0.017 0.000 0.936 377 K CB -0.169 32.161 32.500 -0.283 0.000 0.722 377 K HN 0.459 nan 8.250 nan 0.000 0.446 378 S N 0.943 116.665 115.700 0.036 0.000 2.377 378 S HA -0.053 3.520 4.470 -1.496 0.000 0.223 378 S C 1.876 176.497 174.600 0.035 0.000 1.030 378 S CA 0.484 58.749 58.200 0.108 0.000 0.970 378 S CB -0.090 63.246 63.200 0.226 0.000 0.830 378 S HN 0.239 nan 8.310 nan 0.000 0.473 379 L N 1.945 123.061 121.223 -0.178 0.000 1.976 379 L HA 0.044 3.486 4.340 -1.496 0.000 0.209 379 L C 2.143 178.872 176.870 -0.234 0.000 1.071 379 L CA 1.814 56.331 54.840 -0.537 0.000 0.746 379 L CB -0.656 40.978 42.059 -0.707 0.000 0.890 379 L HN 0.374 nan 8.230 nan 0.000 0.432 380 L N -0.768 120.369 121.223 -0.144 0.000 2.079 380 L HA -0.233 3.210 4.340 -1.496 0.000 0.210 380 L C 2.769 179.684 176.870 0.075 0.000 1.081 380 L CA 1.512 56.338 54.840 -0.023 0.000 0.752 380 L CB -1.043 41.036 42.059 0.033 0.000 0.896 380 L HN 0.495 nan 8.230 nan 0.000 0.433 381 S N 0.342 116.168 115.700 0.210 0.000 2.345 381 S HA -0.124 3.448 4.470 -1.496 0.000 0.220 381 S C 2.089 176.780 174.600 0.151 0.000 1.031 381 S CA 1.370 59.734 58.200 0.274 0.000 0.996 381 S CB -0.556 62.846 63.200 0.337 0.000 0.882 381 S HN 0.468 nan 8.310 nan 0.000 0.445 382 G N 1.613 110.469 108.800 0.094 0.000 2.418 382 G HA2 -0.091 2.972 3.960 -1.496 0.000 0.217 382 G HA3 -0.091 2.972 3.960 -1.496 0.000 0.217 382 G C 1.442 176.388 174.900 0.077 0.000 1.158 382 G CA 0.916 46.063 45.100 0.078 0.000 0.771 382 G HN 0.537 nan 8.290 nan 0.000 0.545 383 L N -0.444 120.796 121.223 0.028 0.000 2.362 383 L HA 0.147 3.590 4.340 -1.496 0.000 0.219 383 L C 1.781 178.695 176.870 0.073 0.000 1.134 383 L CA 0.412 55.292 54.840 0.066 0.000 0.807 383 L CB -0.062 42.009 42.059 0.019 0.000 0.927 383 L HN 0.170 nan 8.230 nan 0.000 0.447 384 L N -0.782 120.464 121.223 0.039 0.000 3.066 384 L HA 0.167 3.609 4.340 -1.496 0.000 0.265 384 L C 0.231 177.308 176.870 0.345 0.000 1.232 384 L CA -0.317 54.524 54.840 0.002 0.000 1.031 384 L CB 0.204 42.097 42.059 -0.276 0.000 1.379 384 L HN -0.035 nan 8.230 nan 0.000 0.563 385 K N 1.324 121.904 120.400 0.300 0.000 2.484 385 K HA -0.018 3.404 4.320 -1.496 0.000 0.280 385 K C 0.720 177.535 176.600 0.358 0.000 1.013 385 K CA 0.319 56.776 56.287 0.283 0.000 1.029 385 K CB 1.035 33.657 32.500 0.203 0.000 0.902 385 K HN 0.208 nan 8.250 nan 0.000 0.481 386 K N 0.745 121.300 120.400 0.260 0.000 2.186 386 K HA -0.058 3.364 4.320 -1.496 0.000 0.202 386 K C 0.410 177.029 176.600 0.032 0.000 1.052 386 K CA 0.374 56.736 56.287 0.124 0.000 0.965 386 K CB 0.180 32.713 32.500 0.056 0.000 0.746 386 K HN 0.466 nan 8.250 nan 0.000 0.457 387 D N 1.823 122.266 120.400 0.072 0.000 2.338 387 D HA 0.016 3.758 4.640 -1.496 0.000 0.255 387 D C -1.591 174.765 176.300 0.094 0.000 1.237 387 D CA -2.253 51.781 54.000 0.058 0.000 0.883 387 D CB 1.301 42.138 40.800 0.061 0.000 1.087 387 D HN -0.065 nan 8.370 nan 0.000 0.485 388 P HA -0.196 nan 4.420 nan 0.000 0.215 388 P C 0.998 178.371 177.300 0.122 0.000 1.153 388 P CA 0.976 64.151 63.100 0.126 0.000 0.853 388 P CB 0.376 32.138 31.700 0.103 0.000 0.788 389 K N -0.242 120.210 120.400 0.088 0.000 2.218 389 K HA -0.126 3.297 4.320 -1.496 0.000 0.205 389 K C 1.940 178.589 176.600 0.080 0.000 1.046 389 K CA 1.187 57.520 56.287 0.077 0.000 0.933 389 K CB -0.662 31.871 32.500 0.055 0.000 0.728 389 K HN 0.298 nan 8.250 nan 0.000 0.454 390 Q N -0.158 119.696 119.800 0.091 0.000 2.282 390 Q HA 0.070 3.512 4.340 -1.496 0.000 0.206 390 Q C 0.450 176.519 176.000 0.114 0.000 0.878 390 Q CA 0.040 55.899 55.803 0.093 0.000 0.944 390 Q CB 0.433 29.225 28.738 0.090 0.000 1.100 390 Q HN 0.223 nan 8.270 nan 0.000 0.509 391 R N 0.949 121.533 120.500 0.141 0.000 2.490 391 R HA 0.142 3.584 4.340 -1.496 0.000 0.280 391 R C -0.382 175.991 176.300 0.122 0.000 1.077 391 R CA -0.469 55.733 56.100 0.169 0.000 1.065 391 R CB 0.351 30.799 30.300 0.247 0.000 1.003 391 R HN -0.029 nan 8.270 nan 0.000 0.470 392 L N 4.469 125.745 121.223 0.088 0.000 2.534 392 L HA 0.150 3.592 4.340 -1.496 0.000 0.271 392 L C 1.045 177.845 176.870 -0.116 0.000 1.178 392 L CA 2.047 56.888 54.840 0.000 0.000 0.907 392 L CB 0.840 42.892 42.059 -0.011 0.000 1.164 392 L HN 0.978 nan 8.230 nan 0.000 0.482 393 G N 2.850 111.518 108.800 -0.220 0.000 2.175 393 G HA2 -0.228 2.835 3.960 -1.496 0.000 0.244 393 G HA3 -0.228 2.834 3.960 -1.496 0.000 0.244 393 G C 0.723 175.650 174.900 0.045 0.000 0.982 393 G CA 0.156 44.981 45.100 -0.459 0.000 0.641 393 G HN 1.194 nan 8.290 nan 0.000 0.527 394 G N -0.012 108.862 108.800 0.122 0.000 3.159 394 G HA2 0.563 3.625 3.960 -1.496 0.000 0.232 394 G HA3 0.563 3.625 3.960 -1.496 0.000 0.232 394 G C 0.924 175.900 174.900 0.127 0.000 1.116 394 G CA 1.065 46.284 45.100 0.199 0.000 0.767 394 G HN 1.067 nan 8.290 nan 0.000 0.547 395 G N 0.402 109.252 108.800 0.083 0.000 2.509 395 G HA2 0.345 3.408 3.960 -1.496 0.000 0.269 395 G HA3 0.345 3.408 3.960 -1.496 0.000 0.269 395 G C 1.507 176.445 174.900 0.063 0.000 1.416 395 G CA 0.746 45.882 45.100 0.061 0.000 1.052 395 G HN 0.399 nan 8.290 nan 0.000 0.542 396 S N -1.089 114.637 115.700 0.043 0.000 2.428 396 S HA -0.045 3.528 4.470 -1.496 0.000 0.230 396 S C 1.464 176.087 174.600 0.040 0.000 1.014 396 S CA 1.458 59.682 58.200 0.040 0.000 0.957 396 S CB -0.046 63.169 63.200 0.025 0.000 0.784 396 S HN 0.422 nan 8.310 nan 0.000 0.499 397 E N 1.137 121.351 120.200 0.023 0.000 2.502 397 E HA 0.178 3.631 4.350 -1.496 0.000 0.194 397 E C 0.640 177.240 176.600 0.001 0.000 1.062 397 E CA 0.477 56.879 56.400 0.003 0.000 0.867 397 E CB -0.639 29.048 29.700 -0.021 0.000 0.888 397 E HN 0.597 nan 8.360 nan 0.000 0.510 398 D N 0.285 120.713 120.400 0.047 0.000 3.608 398 D HA -0.348 3.394 4.640 -1.496 0.000 0.152 398 D C 1.245 177.472 176.300 -0.121 0.000 0.971 398 D CA 2.618 56.705 54.000 0.146 0.000 1.072 398 D CB -1.157 39.831 40.800 0.314 0.000 0.507 398 D HN 0.129 nan 8.370 nan 0.000 0.520 399 A N -0.354 122.431 122.820 -0.058 0.000 1.986 399 A HA -0.249 3.173 4.320 -1.496 0.000 0.220 399 A C 2.042 179.344 177.584 -0.470 0.000 1.171 399 A CA 2.763 54.538 52.037 -0.436 0.000 0.640 399 A CB -0.533 18.395 19.000 -0.119 0.000 0.811 399 A HN 0.501 nan 8.150 nan 0.000 0.451 400 K N -0.696 119.529 120.400 -0.292 0.000 2.211 400 K HA -0.180 3.243 4.320 -1.496 0.000 0.204 400 K C 1.975 178.438 176.600 -0.229 0.000 1.047 400 K CA 1.409 57.532 56.287 -0.274 0.000 0.935 400 K CB -0.098 32.305 32.500 -0.161 0.000 0.728 400 K HN 0.729 nan 8.250 nan 0.000 0.452 401 E N 0.907 120.980 120.200 -0.211 0.000 2.274 401 E HA -0.118 3.335 4.350 -1.496 0.000 0.194 401 E C 1.676 178.201 176.600 -0.126 0.000 0.996 401 E CA 0.580 56.900 56.400 -0.133 0.000 0.840 401 E CB 0.147 29.784 29.700 -0.105 0.000 0.772 401 E HN 0.299 nan 8.360 nan 0.000 0.491 402 I N 0.053 120.453 120.570 -0.283 0.000 2.703 402 I HA -0.151 3.121 4.170 -1.496 0.000 0.259 402 I C 2.253 178.331 176.117 -0.065 0.000 1.151 402 I CA 0.442 61.630 61.300 -0.187 0.000 1.470 402 I CB -0.060 37.675 38.000 -0.442 0.000 1.112 402 I HN 0.146 nan 8.210 nan 0.000 0.437 403 M N -0.174 119.212 119.600 -0.357 0.000 2.229 403 M HA -0.147 3.435 4.480 -1.496 0.000 0.264 403 M C 2.010 178.398 176.300 0.146 0.000 1.063 403 M CA 1.361 56.394 55.300 -0.444 0.000 1.114 403 M CB -0.214 31.609 32.600 -1.294 0.000 1.387 403 M HN 0.169 nan 8.290 nan 0.000 0.420 404 Q N -0.417 119.426 119.800 0.072 0.000 2.451 404 Q HA 0.007 3.449 4.340 -1.496 0.000 0.206 404 Q C 0.366 176.491 176.000 0.208 0.000 0.947 404 Q CA 0.346 56.230 55.803 0.136 0.000 0.937 404 Q CB -0.068 28.697 28.738 0.045 0.000 1.025 404 Q HN 0.470 nan 8.270 nan 0.000 0.511 405 H N 1.175 120.387 119.070 0.236 0.000 2.732 405 H HA 0.015 3.673 4.556 -1.496 0.000 0.351 405 H C 1.207 176.692 175.328 0.262 0.000 1.090 405 H CA 0.402 56.590 56.048 0.232 0.000 1.431 405 H CB 0.756 30.682 29.762 0.273 0.000 1.447 405 H HN 0.145 nan 8.280 nan 0.000 0.582 406 R N 3.450 123.783 120.500 -0.278 0.000 2.193 406 R HA -0.166 3.277 4.340 -1.496 0.000 0.229 406 R C 1.711 178.088 176.300 0.128 0.000 1.110 406 R CA 1.174 57.245 56.100 -0.049 0.000 0.988 406 R CB -0.603 29.620 30.300 -0.127 0.000 0.871 406 R HN 0.479 nan 8.270 nan 0.000 0.458 407 F N 1.767 121.836 119.950 0.198 0.000 2.115 407 F HA -0.166 3.463 4.527 -1.497 0.000 0.300 407 F C 1.078 176.773 175.800 -0.176 0.000 1.092 407 F CA 1.390 59.389 58.000 -0.002 0.000 1.245 407 F CB -0.127 38.797 39.000 -0.128 0.000 0.995 407 F HN -0.083 nan 8.300 nan 0.000 0.481 408 F N 0.553 120.621 119.950 0.196 0.000 2.645 408 F HA 0.413 4.043 4.527 -1.496 0.000 0.300 408 F C 1.201 177.006 175.800 0.008 0.000 1.115 408 F CA -0.102 57.931 58.000 0.054 0.000 1.355 408 F CB -1.302 37.907 39.000 0.348 0.000 1.026 408 F HN -0.037 nan 8.300 nan 0.000 0.536 409 A N 0.170 123.055 122.820 0.109 0.000 2.565 409 A HA 0.369 3.791 4.320 -1.496 0.000 0.237 409 A C 1.627 179.206 177.584 -0.007 0.000 1.053 409 A CA 0.652 52.724 52.037 0.059 0.000 0.755 409 A CB -0.662 18.348 19.000 0.015 0.000 0.980 409 A HN 0.964 nan 8.150 nan 0.000 0.506 410 G N 1.247 110.044 108.800 -0.005 0.000 2.225 410 G HA2 -0.195 2.867 3.960 -1.496 0.000 0.267 410 G HA3 -0.195 2.867 3.960 -1.496 0.000 0.267 410 G C 0.065 174.911 174.900 -0.090 0.000 1.024 410 G CA 0.382 45.456 45.100 -0.044 0.000 0.784 410 G HN 0.689 nan 8.290 nan 0.000 0.507 411 I N 0.580 121.071 120.570 -0.133 0.000 2.353 411 I HA 0.315 3.587 4.170 -1.496 0.000 0.293 411 I C 0.626 176.504 176.117 -0.399 0.000 0.992 411 I CA -0.573 60.543 61.300 -0.306 0.000 1.268 411 I CB 1.666 39.393 38.000 -0.455 0.000 1.387 411 I HN -0.136 nan 8.210 nan 0.000 0.478 412 V N 6.928 126.630 119.914 -0.353 0.000 2.318 412 V HA 0.113 3.335 4.120 -1.496 0.000 0.271 412 V C 0.477 176.396 176.094 -0.292 0.000 1.030 412 V CA -0.450 61.659 62.300 -0.319 0.000 0.844 412 V CB 0.893 32.424 31.823 -0.487 0.000 1.015 412 V HN 0.786 nan 8.190 nan 0.000 0.460 413 W N 1.741 123.013 121.300 -0.047 0.000 2.374 413 W HA -0.141 3.621 4.660 -1.497 0.000 0.288 413 W C 2.285 178.847 176.519 0.071 0.000 1.218 413 W CA 0.993 58.343 57.345 0.008 0.000 1.245 413 W CB -0.067 29.384 29.460 -0.015 0.000 1.126 413 W HN 0.521 nan 8.180 nan 0.000 0.545 414 Q N -0.632 119.293 119.800 0.207 0.000 2.172 414 Q HA -0.138 3.304 4.340 -1.496 0.000 0.200 414 Q C 1.779 177.961 176.000 0.303 0.000 0.964 414 Q CA 1.713 57.645 55.803 0.215 0.000 0.855 414 Q CB -0.593 28.223 28.738 0.130 0.000 0.918 414 Q HN 0.490 nan 8.270 nan 0.000 0.444 415 H N -1.549 117.592 119.070 0.118 0.000 2.389 415 H HA -0.071 3.587 4.556 -1.496 0.000 0.299 415 H C 1.885 177.280 175.328 0.112 0.000 1.081 415 H CA 0.961 57.063 56.048 0.090 0.000 1.345 415 H CB 0.417 30.203 29.762 0.041 0.000 1.393 415 H HN 0.073 nan 8.280 nan 0.000 0.520 416 V N 0.728 120.776 119.914 0.223 0.000 2.255 416 V HA -0.330 2.893 4.120 -1.496 0.000 0.247 416 V C 2.106 178.407 176.094 0.344 0.000 1.051 416 V CA 2.072 64.487 62.300 0.191 0.000 1.018 416 V CB -0.721 31.157 31.823 0.092 0.000 0.641 416 V HN 0.440 nan 8.190 nan 0.000 0.445 417 Y N 1.152 121.597 120.300 0.241 0.000 2.165 417 Y HA -0.240 3.413 4.550 -1.495 0.000 0.286 417 Y C 2.401 178.276 175.900 -0.043 0.000 1.155 417 Y CA 2.174 60.341 58.100 0.111 0.000 1.164 417 Y CB 0.002 38.514 38.460 0.087 0.000 0.978 417 Y HN 0.348 nan 8.280 nan 0.000 0.513 418 E N -0.059 120.247 120.200 0.176 0.000 2.489 418 E HA -0.003 3.449 4.350 -1.496 0.000 0.193 418 E C 0.079 176.666 176.600 -0.022 0.000 1.057 418 E CA 0.250 56.690 56.400 0.067 0.000 0.866 418 E CB 0.165 29.952 29.700 0.145 0.000 0.916 418 E HN 0.288 nan 8.360 nan 0.000 0.500 419 K N 0.239 120.649 120.400 0.017 0.000 3.167 419 K HA -0.192 3.230 4.320 -1.496 0.000 0.272 419 K C -0.155 176.522 176.600 0.129 0.000 1.137 419 K CA 0.488 56.796 56.287 0.036 0.000 0.800 419 K CB -0.915 31.455 32.500 -0.217 0.000 1.253 419 K HN 0.076 nan 8.250 nan 0.000 0.497 420 K N 0.556 121.020 120.400 0.106 0.000 2.446 420 K HA 0.173 3.595 4.320 -1.496 0.000 0.203 420 K C 0.229 176.874 176.600 0.076 0.000 1.027 420 K CA 0.153 56.461 56.287 0.034 0.000 1.166 420 K CB 0.346 32.764 32.500 -0.138 0.000 0.869 420 K HN 0.222 nan 8.250 nan 0.000 0.504 421 L N 1.184 122.529 121.223 0.203 0.000 2.322 421 L HA 0.237 3.679 4.340 -1.496 0.000 0.281 421 L C 0.160 177.147 176.870 0.194 0.000 1.014 421 L CA -0.717 54.252 54.840 0.214 0.000 0.815 421 L CB 1.893 44.142 42.059 0.318 0.000 1.247 421 L HN -0.060 nan 8.230 nan 0.000 0.421 422 S N 3.758 119.458 115.700 0.000 0.000 2.509 422 S HA 0.128 3.701 4.470 -1.496 0.000 0.287 422 S C -2.198 172.101 174.600 -0.503 0.000 1.248 422 S CA -0.790 57.310 58.200 -0.167 0.000 1.089 422 S CB 0.271 63.370 63.200 -0.168 0.000 0.900 422 S HN 0.313 nan 8.310 nan 0.000 0.496 423 P HA 0.155 nan 4.420 nan 0.000 0.267 423 P C -2.096 174.746 177.300 -0.763 0.000 1.209 423 P CA -1.068 61.339 63.100 -1.155 0.000 0.763 423 P CB 0.246 31.502 31.700 -0.741 0.000 0.816 424 P HA 0.040 nan 4.420 nan 0.000 0.242 424 P C -0.457 176.684 177.300 -0.265 0.000 1.197 424 P CA 0.804 63.615 63.100 -0.482 0.000 0.765 424 P CB -0.004 31.394 31.700 -0.504 0.000 0.936 425 F N 0.423 120.105 119.950 -0.448 0.000 2.730 425 F HA 0.343 3.972 4.527 -1.497 0.000 0.335 425 F C -0.986 174.633 175.800 -0.301 0.000 1.212 425 F CA -1.160 56.642 58.000 -0.330 0.000 1.016 425 F CB 1.417 40.210 39.000 -0.344 0.000 1.290 425 F HN -0.462 nan 8.300 nan 0.000 0.495 426 K N 7.300 127.242 120.400 -0.764 0.000 2.263 426 K HA 0.362 3.785 4.320 -1.496 0.000 0.282 426 K C -2.709 173.344 176.600 -0.913 0.000 1.089 426 K CA -2.110 53.813 56.287 -0.606 0.000 0.907 426 K CB 0.654 32.930 32.500 -0.374 0.000 1.148 426 K HN 0.337 nan 8.250 nan 0.000 0.470 427 P HA -0.112 nan 4.420 nan 0.000 0.263 427 P C -0.452 176.799 177.300 -0.082 0.000 1.168 427 P CA 0.497 63.381 63.100 -0.359 0.000 0.759 427 P CB 0.377 32.054 31.700 -0.037 0.000 0.782 428 Q N 2.052 121.969 119.800 0.195 0.000 2.563 428 Q HA 0.310 3.753 4.340 -1.496 0.000 0.232 428 Q C -0.065 175.998 176.000 0.104 0.000 1.106 428 Q CA -0.572 55.285 55.803 0.091 0.000 0.913 428 Q CB 0.808 29.583 28.738 0.061 0.000 1.175 428 Q HN 0.295 nan 8.270 nan 0.000 0.540 429 V N -0.902 119.055 119.914 0.071 0.000 2.732 429 V HA 0.579 3.802 4.120 -1.496 0.000 0.310 429 V C 0.452 176.549 176.094 0.005 0.000 1.053 429 V CA -0.650 61.668 62.300 0.029 0.000 0.957 429 V CB 1.973 33.831 31.823 0.059 0.000 1.018 429 V HN 0.459 nan 8.190 nan 0.000 0.452 430 T N 2.144 116.694 114.554 -0.007 0.000 3.215 430 T HA 0.518 3.970 4.350 -1.496 0.000 0.271 430 T C 0.098 174.793 174.700 -0.007 0.000 1.012 430 T CA 0.834 62.929 62.100 -0.009 0.000 0.899 430 T CB -1.128 67.731 68.868 -0.015 0.000 1.089 430 T HN 1.905 nan 8.240 nan 0.000 0.552 431 S N -0.443 115.253 115.700 -0.007 0.000 2.472 431 S HA -0.036 3.536 4.470 -1.496 0.000 0.285 431 S C -0.007 174.571 174.600 -0.035 0.000 0.767 431 S CA -0.551 57.636 58.200 -0.021 0.000 1.341 431 S CB -0.373 62.810 63.200 -0.028 0.000 1.657 431 S HN 0.149 nan 8.310 nan 0.000 0.430 432 E N 0.136 120.269 120.200 -0.112 0.000 2.371 432 E HA 0.026 3.478 4.350 -1.496 0.000 0.194 432 E C 1.214 177.688 176.600 -0.210 0.000 1.012 432 E CA 1.028 57.326 56.400 -0.171 0.000 0.860 432 E CB -0.073 29.361 29.700 -0.444 0.000 0.811 432 E HN 0.616 nan 8.360 nan 0.000 0.502 433 T N 0.903 115.316 114.554 -0.236 0.000 3.086 433 T HA -0.028 3.425 4.350 -1.496 0.000 0.250 433 T C -0.216 174.465 174.700 -0.032 0.000 1.074 433 T CA -0.177 61.806 62.100 -0.195 0.000 0.988 433 T CB -0.033 68.720 68.868 -0.191 0.000 0.988 433 T HN -0.032 nan 8.240 nan 0.000 0.530 434 D N 1.538 121.948 120.400 0.017 0.000 2.316 434 D HA 0.147 3.889 4.640 -1.496 0.000 0.245 434 D C 0.930 177.297 176.300 0.111 0.000 1.171 434 D CA -0.034 53.987 54.000 0.035 0.000 0.856 434 D CB 1.237 42.037 40.800 0.000 0.000 1.090 434 D HN 0.204 nan 8.370 nan 0.000 0.476 435 T N 0.803 115.429 114.554 0.119 0.000 3.266 435 T HA 0.094 3.546 4.350 -1.496 0.000 0.278 435 T C 1.564 176.317 174.700 0.088 0.000 1.010 435 T CA -0.507 61.760 62.100 0.278 0.000 0.909 435 T CB -0.189 68.870 68.868 0.318 0.000 1.122 435 T HN 0.504 nan 8.240 nan 0.000 0.536 436 R N 0.595 121.016 120.500 -0.130 0.000 2.178 436 R HA -0.230 3.212 4.340 -1.496 0.000 0.257 436 R C 0.783 176.779 176.300 -0.507 0.000 1.163 436 R CA 1.871 57.791 56.100 -0.301 0.000 0.981 436 R CB -1.274 28.753 30.300 -0.457 0.000 0.878 436 R HN 0.566 nan 8.270 nan 0.000 0.454 437 Y N -0.186 119.838 120.300 -0.460 0.000 2.462 437 Y HA 0.274 3.925 4.550 -1.498 0.000 0.293 437 Y C 0.184 175.044 175.900 -1.733 0.000 1.195 437 Y CA -0.802 56.539 58.100 -1.264 0.000 1.276 437 Y CB 0.160 38.162 38.460 -0.764 0.000 1.082 437 Y HN -0.100 nan 8.280 nan 0.000 0.514 438 F N 0.009 119.604 119.950 -0.592 0.000 2.470 438 F HA 0.267 3.898 4.527 -1.492 0.000 0.329 438 F C 0.225 176.037 175.800 0.019 0.000 1.072 438 F CA -1.413 56.455 58.000 -0.220 0.000 0.989 438 F CB 0.888 39.903 39.000 0.024 0.000 1.193 438 F HN -0.186 nan 8.300 nan 0.000 0.481 439 D N 1.077 121.808 120.400 0.552 0.000 2.304 439 D HA 0.093 3.835 4.640 -1.496 0.000 0.250 439 D C 0.580 177.116 176.300 0.392 0.000 1.107 439 D CA 0.133 54.486 54.000 0.590 0.000 0.885 439 D CB 1.127 42.311 40.800 0.639 0.000 1.192 439 D HN 0.608 nan 8.370 nan 0.000 0.436 440 E N 1.336 121.680 120.200 0.240 0.000 2.427 440 E HA -0.102 3.350 4.350 -1.496 0.000 0.196 440 E C 1.253 177.844 176.600 -0.016 0.000 1.028 440 E CA 0.205 56.681 56.400 0.126 0.000 0.864 440 E CB 0.246 30.011 29.700 0.107 0.000 0.813 440 E HN 0.643 nan 8.360 nan 0.000 0.514 441 E N -0.301 119.778 120.200 -0.202 0.000 2.267 441 E HA -0.196 3.256 4.350 -1.496 0.000 0.197 441 E C 1.100 177.438 176.600 -0.436 0.000 0.998 441 E CA 0.967 57.113 56.400 -0.424 0.000 0.830 441 E CB -0.153 29.183 29.700 -0.608 0.000 0.751 441 E HN 0.337 nan 8.360 nan 0.000 0.491 442 F N 0.705 120.721 119.950 0.109 0.000 2.480 442 F HA 0.112 3.743 4.527 -1.494 0.000 0.280 442 F C 2.599 178.441 175.800 0.070 0.000 1.002 442 F CA 0.327 58.381 58.000 0.091 0.000 1.325 442 F CB -0.440 38.631 39.000 0.117 0.000 1.134 442 F HN -0.169 nan 8.300 nan 0.000 0.646 443 T N 0.714 115.427 114.554 0.266 0.000 2.649 443 T HA -0.337 3.116 4.350 -1.496 0.000 0.268 443 T C 2.158 176.924 174.700 0.110 0.000 1.036 443 T CA 1.850 64.044 62.100 0.158 0.000 1.157 443 T CB -0.636 68.328 68.868 0.160 0.000 0.861 443 T HN 0.328 nan 8.240 nan 0.000 0.445 444 A N 0.779 123.656 122.820 0.095 0.000 1.933 444 A HA -0.166 3.257 4.320 -1.496 0.000 0.218 444 A C 2.230 179.849 177.584 0.059 0.000 1.175 444 A CA 1.773 53.847 52.037 0.061 0.000 0.628 444 A CB -0.649 18.373 19.000 0.036 0.000 0.814 444 A HN 0.604 nan 8.150 nan 0.000 0.444 445 Q N -1.597 118.248 119.800 0.074 0.000 1.967 445 Q HA -0.100 3.342 4.340 -1.496 0.000 0.210 445 Q C 0.413 176.451 176.000 0.063 0.000 1.005 445 Q CA 1.471 57.316 55.803 0.070 0.000 0.862 445 Q CB -0.102 28.697 28.738 0.101 0.000 0.939 445 Q HN 0.669 nan 8.270 nan 0.000 0.417 464 E N 0.513 120.720 120.200 0.011 0.000 2.869 464 E HA 0.346 3.798 4.350 -1.496 0.000 0.207 464 E C 0.388 176.986 176.600 -0.002 0.000 0.986 464 E CA -0.261 56.142 56.400 0.005 0.000 1.131 464 E CB 0.533 30.231 29.700 -0.003 0.000 1.098 464 E HN 0.167 nan 8.360 nan 0.000 0.459 465 R N 0.501 121.004 120.500 0.005 0.000 2.362 465 R HA 0.213 3.655 4.340 -1.496 0.000 0.227 465 R C 0.729 177.041 176.300 0.019 0.000 0.905 465 R CA 0.070 56.173 56.100 0.005 0.000 1.067 465 R CB 0.203 30.503 30.300 -0.001 0.000 1.078 465 R HN -0.036 nan 8.270 nan 0.000 0.516 466 R N 1.559 122.076 120.500 0.028 0.000 2.701 466 R HA 0.222 3.665 4.340 -1.496 0.000 0.281 466 R C -2.544 173.804 176.300 0.079 0.000 1.367 466 R CA -1.091 55.031 56.100 0.036 0.000 1.510 466 R CB 0.813 31.111 30.300 -0.003 0.000 1.306 466 R HN -0.076 nan 8.270 nan 0.000 0.682 467 P HA 0.115 nan 4.420 nan 0.000 0.276 467 P C -0.795 176.629 177.300 0.208 0.000 1.261 467 P CA -0.387 62.769 63.100 0.094 0.000 0.800 467 P CB 0.786 32.462 31.700 -0.041 0.000 1.066 468 H N 0.044 119.167 119.070 0.089 0.000 2.886 468 H HA 0.217 3.874 4.556 -1.498 0.000 0.329 468 H C -0.788 174.621 175.328 0.134 0.000 1.044 468 H CA 0.371 56.503 56.048 0.140 0.000 1.456 468 H CB -0.425 29.386 29.762 0.082 0.000 1.464 468 H HN 0.084 nan 8.280 nan 0.000 0.573 469 F N 7.245 126.872 119.950 -0.539 0.000 2.350 469 F HA 0.279 3.912 4.527 -1.490 0.000 0.365 469 F C -1.964 173.573 175.800 -0.438 0.000 1.122 469 F CA -2.967 54.821 58.000 -0.353 0.000 1.139 469 F CB 0.919 39.730 39.000 -0.315 0.000 1.220 469 F HN 0.532 nan 8.300 nan 0.000 0.499 470 P HA 0.047 nan 4.420 nan 0.000 0.271 470 P C -0.469 176.946 177.300 0.191 0.000 1.226 470 P CA 0.151 63.346 63.100 0.158 0.000 0.765 470 P CB 0.440 32.247 31.700 0.178 0.000 0.835 471 Q N 0.349 120.295 119.800 0.242 0.000 2.481 471 Q HA -0.270 3.172 4.340 -1.496 0.000 0.272 471 Q C 0.403 176.526 176.000 0.206 0.000 1.157 471 Q CA 0.284 56.211 55.803 0.207 0.000 0.935 471 Q CB -2.445 26.386 28.738 0.155 0.000 1.338 471 Q HN 0.485 nan 8.270 nan 0.000 0.494 472 F N 1.647 121.644 119.950 0.080 0.000 2.113 472 F HA -0.084 3.538 4.527 -1.508 0.000 0.297 472 F C 0.780 176.651 175.800 0.118 0.000 1.103 472 F CA 1.422 59.461 58.000 0.066 0.000 1.248 472 F CB 0.349 39.334 39.000 -0.026 0.000 0.999 472 F HN 0.079 nan 8.300 nan 0.000 0.475 473 D N -0.409 120.152 120.400 0.268 0.000 2.424 473 D HA 0.167 3.910 4.640 -1.496 0.000 0.244 473 D C -1.153 175.287 176.300 0.233 0.000 1.134 473 D CA 0.773 54.934 54.000 0.268 0.000 0.881 473 D CB 0.431 41.416 40.800 0.308 0.000 1.191 473 D HN 0.282 nan 8.370 nan 0.000 0.445 474 Y N -0.103 120.252 120.300 0.092 0.000 2.552 474 Y HA 0.494 4.148 4.550 -1.494 0.000 0.337 474 Y C -1.620 174.379 175.900 0.164 0.000 1.094 474 Y CA -0.630 57.516 58.100 0.077 0.000 1.028 474 Y CB 1.707 40.163 38.460 -0.007 0.000 1.321 474 Y HN 0.340 nan 8.280 nan 0.000 0.456 475 S N 3.571 118.881 115.700 -0.651 0.000 2.677 475 S HA 0.787 4.359 4.470 -1.496 0.000 0.283 475 S C -0.759 173.365 174.600 -0.793 0.000 1.159 475 S CA -0.517 57.388 58.200 -0.491 0.000 1.001 475 S CB 1.399 64.591 63.200 -0.013 0.000 1.032 475 S HN 0.972 nan 8.310 nan 0.000 0.487 476 A N 1.756 124.190 122.820 -0.644 0.000 2.406 476 A HA 0.729 4.152 4.320 -1.496 0.000 0.243 476 A C 0.603 178.073 177.584 -0.189 0.000 1.082 476 A CA -0.265 51.563 52.037 -0.349 0.000 0.786 476 A CB 0.310 19.252 19.000 -0.098 0.000 1.029 476 A HN 0.854 nan 8.150 nan 0.000 0.495 477 S N -0.276 115.374 115.700 -0.085 0.000 2.600 477 S HA 0.405 3.977 4.470 -1.496 0.000 0.167 477 S C 0.383 174.978 174.600 -0.007 0.000 0.832 477 S CA 0.056 58.229 58.200 -0.045 0.000 0.927 477 S CB -1.018 62.150 63.200 -0.054 0.000 1.678 477 S HN 1.589 nan 8.310 nan 0.000 0.554 478 S N 0.000 115.705 115.700 0.009 0.000 2.498 478 S HA 0.000 3.572 4.470 -1.496 0.000 0.327 478 S CA 0.000 58.212 58.200 0.021 0.000 1.107 478 S CB 0.000 nan 63.200 nan 0.000 0.593 478 S HN 0.000 nan 8.310 nan 0.000 0.517