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 2jlr_1_A DATA FIRST_RESID 180 DATA SEQUENCE EDIFRKKRLT IMDLHPGAGK TKRILPSIVR EALKRRLRTL ILAPTRVVAA DATA SEQUENCE EMEEALRGLP IRYQTPAVKS DHTGREIVDL MCHATFTTRL LSSTRVPNYN DATA SEQUENCE LIVMDEAHFT DPCSVAARGY ISTRVEMGEA AAIFMTATPP GSTDPFPQSN DATA SEQUENCE SPIEDIEREI PERSWNTGFD WITDYQGKTV WFVPSIKAGN DIANCLRKSG DATA SEQUENCE KRVIQLSRKT FDTEYPKTKL TDWDFVVTTD ISEMGANFRA GRVIDPRRCL DATA SEQUENCE KPVILTDGPE RVILAGPIPV TPASAAQRRG RIGRNPAQED DQYVFSGDPL DATA SEQUENCE RNDEDHAHWT EAKMLLDNIY TPEGIIPTLF GPEREKTQAI DGEFRLKGEQ DATA SEQUENCE RKTFVELMRR GDLPVWLSYK VASAGISYKD REWCFTGERN NQILEENMEV DATA SEQUENCE EIWTREGEKK KLRPKWLDAR VYADPMALKD FKEFASGRK 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 180 E HA 0.000 nan 4.350 nan 0.000 0.291 180 E C 0.000 176.685 176.600 0.142 0.000 1.382 180 E CA 0.000 56.503 56.400 0.172 0.000 0.976 180 E CB 0.000 29.746 29.700 0.077 0.000 0.812 181 D N 1.583 122.003 120.400 0.032 0.000 2.355 181 D HA 0.099 4.751 4.640 0.021 0.000 0.218 181 D C 2.062 178.329 176.300 -0.054 0.000 1.004 181 D CA 1.094 55.100 54.000 0.011 0.000 0.880 181 D CB -0.221 40.574 40.800 -0.008 0.000 0.911 181 D HN 0.461 nan 8.370 nan 0.000 0.528 182 I N -2.871 117.589 120.570 -0.184 0.000 2.756 182 I HA -0.037 4.146 4.170 0.021 0.000 0.262 182 I C 0.827 176.709 176.117 -0.392 0.000 1.225 182 I CA 0.777 61.871 61.300 -0.344 0.000 1.472 182 I CB -0.427 37.270 38.000 -0.506 0.000 1.094 182 I HN -0.186 nan 8.210 nan 0.000 0.454 183 F N 1.907 121.844 119.950 -0.022 0.000 2.776 183 F HA 0.328 4.868 4.527 0.022 0.000 0.300 183 F C 1.985 177.776 175.800 -0.016 0.000 1.116 183 F CA 0.159 58.148 58.000 -0.018 0.000 1.375 183 F CB -0.584 38.410 39.000 -0.010 0.000 1.109 183 F HN 0.017 nan 8.300 nan 0.000 0.585 184 R N 1.789 122.352 120.500 0.106 0.000 2.389 184 R HA 0.249 4.602 4.340 0.021 0.000 0.295 184 R C 0.297 176.614 176.300 0.028 0.000 1.075 184 R CA -0.682 55.456 56.100 0.063 0.000 1.005 184 R CB -0.762 29.560 30.300 0.038 0.000 0.987 184 R HN 0.247 nan 8.270 nan 0.000 0.452 185 K N 1.465 121.884 120.400 0.031 0.000 2.485 185 K HA 0.028 4.361 4.320 0.021 0.000 0.277 185 K C 0.147 176.745 176.600 -0.004 0.000 0.990 185 K CA 0.789 57.085 56.287 0.015 0.000 0.994 185 K CB 0.351 32.864 32.500 0.021 0.000 0.906 185 K HN 0.835 nan 8.250 nan 0.000 0.488 186 K N -0.109 120.280 120.400 -0.017 0.000 3.548 186 K HA -0.177 4.155 4.320 0.021 0.000 0.296 186 K C -0.279 176.296 176.600 -0.042 0.000 1.324 186 K CA 0.624 56.895 56.287 -0.026 0.000 0.976 186 K CB -0.384 32.107 32.500 -0.015 0.000 1.294 186 K HN 0.473 nan 8.250 nan 0.000 0.464 187 R N 1.567 122.034 120.500 -0.055 0.000 2.265 187 R HA 0.341 4.694 4.340 0.021 0.000 0.319 187 R C -0.949 175.272 176.300 -0.132 0.000 1.006 187 R CA -0.394 55.658 56.100 -0.080 0.000 0.880 187 R CB 0.834 31.088 30.300 -0.077 0.000 1.077 187 R HN 0.182 nan 8.270 nan 0.000 0.454 188 L N 4.152 125.283 121.223 -0.155 0.000 2.318 188 L HA 0.346 4.698 4.340 0.021 0.000 0.277 188 L C -0.702 176.024 176.870 -0.241 0.000 1.008 188 L CA -0.298 54.381 54.840 -0.268 0.000 0.846 188 L CB 1.840 43.725 42.059 -0.289 0.000 1.220 188 L HN 0.554 nan 8.230 nan 0.000 0.423 189 T N 5.225 119.621 114.554 -0.262 0.000 2.767 189 T HA 0.426 4.789 4.350 0.021 0.000 0.288 189 T C 0.160 174.769 174.700 -0.152 0.000 0.963 189 T CA -0.350 61.645 62.100 -0.176 0.000 1.019 189 T CB 1.097 69.865 68.868 -0.166 0.000 0.923 189 T HN 0.238 nan 8.240 nan 0.000 0.468 190 I N 4.194 124.730 120.570 -0.055 0.000 2.287 190 I HA 0.247 4.430 4.170 0.021 0.000 0.290 190 I C 0.260 176.392 176.117 0.024 0.000 1.069 190 I CA -0.438 60.880 61.300 0.031 0.000 1.237 190 I CB 0.463 38.525 38.000 0.103 0.000 1.418 190 I HN 0.673 nan 8.210 nan 0.000 0.481 191 M N 7.542 127.156 119.600 0.024 0.000 2.319 191 M HA 0.144 4.637 4.480 0.021 0.000 0.343 191 M C -0.227 176.090 176.300 0.028 0.000 1.364 191 M CA -0.101 55.206 55.300 0.010 0.000 1.292 191 M CB -0.076 32.519 32.600 -0.007 0.000 1.432 191 M HN 0.455 nan 8.290 nan 0.000 0.448 192 D N 5.419 125.834 120.400 0.024 0.000 2.755 192 D HA 0.174 4.827 4.640 0.021 0.000 0.257 192 D C -0.173 176.134 176.300 0.012 0.000 1.291 192 D CA -0.206 53.812 54.000 0.029 0.000 0.836 192 D CB -0.346 40.480 40.800 0.042 0.000 1.059 192 D HN 0.508 nan 8.370 nan 0.000 0.486 193 L N 1.656 122.871 121.223 -0.013 0.000 2.483 193 L HA 0.108 4.461 4.340 0.021 0.000 0.275 193 L C 1.687 178.515 176.870 -0.070 0.000 1.220 193 L CA -0.514 54.300 54.840 -0.044 0.000 0.833 193 L CB 0.239 42.237 42.059 -0.102 0.000 1.102 193 L HN 0.308 nan 8.230 nan 0.000 0.490 194 H N 1.176 120.241 119.070 -0.009 0.000 2.913 194 H HA 0.139 4.707 4.556 0.021 0.000 0.365 194 H C -2.541 172.776 175.328 -0.019 0.000 1.155 194 H CA -1.931 54.105 56.048 -0.020 0.000 1.417 194 H CB -0.250 29.502 29.762 -0.016 0.000 1.386 194 H HN 0.291 nan 8.280 nan 0.000 0.614 195 P HA 0.044 nan 4.420 nan 0.000 0.264 195 P C 0.964 178.318 177.300 0.089 0.000 1.193 195 P CA 1.781 64.904 63.100 0.038 0.000 0.763 195 P CB 0.425 32.148 31.700 0.038 0.000 0.810 196 G N 2.619 111.419 108.800 0.000 0.000 2.176 196 G HA2 -0.323 3.649 3.960 0.021 0.000 0.253 196 G HA3 -0.323 3.649 3.960 0.021 0.000 0.253 196 G C 1.151 176.007 174.900 -0.074 0.000 0.979 196 G CA 0.368 45.481 45.100 0.022 0.000 0.641 196 G HN 0.663 nan 8.290 nan 0.000 0.530 197 A N -0.156 122.472 122.820 -0.320 0.000 2.015 197 A HA 0.471 4.804 4.320 0.021 0.000 0.219 197 A C 2.638 180.129 177.584 -0.155 0.000 1.163 197 A CA 2.529 54.317 52.037 -0.415 0.000 0.646 197 A CB -0.427 18.179 19.000 -0.656 0.000 0.806 197 A HN 2.527 nan 8.150 nan 0.000 0.448 198 G N -1.482 107.256 108.800 -0.103 0.000 2.147 198 G HA2 -0.157 3.815 3.960 0.021 0.000 0.128 198 G HA3 -0.157 3.815 3.960 0.021 0.000 0.128 198 G C 0.690 175.568 174.900 -0.036 0.000 1.026 198 G CA 0.477 45.549 45.100 -0.046 0.000 0.693 198 G HN 0.427 nan 8.290 nan 0.000 0.499 199 K N -0.199 120.173 120.400 -0.047 0.000 2.009 199 K HA -0.086 4.247 4.320 0.021 0.000 0.210 199 K C 2.536 179.131 176.600 -0.007 0.000 1.049 199 K CA 1.993 58.264 56.287 -0.027 0.000 0.929 199 K CB -0.282 32.203 32.500 -0.024 0.000 0.714 199 K HN 0.312 nan 8.250 nan 0.000 0.440 200 T N 1.270 115.822 114.554 -0.003 0.000 2.737 200 T HA -0.057 4.306 4.350 0.021 0.000 0.265 200 T C 1.655 176.359 174.700 0.008 0.000 1.038 200 T CA 1.133 63.236 62.100 0.006 0.000 1.144 200 T CB 0.071 68.944 68.868 0.008 0.000 0.866 200 T HN 0.151 nan 8.240 nan 0.000 0.434 201 K N 0.449 120.853 120.400 0.005 0.000 2.352 201 K HA 0.160 4.493 4.320 0.021 0.000 0.194 201 K C 2.217 178.823 176.600 0.009 0.000 1.038 201 K CA 0.330 56.622 56.287 0.009 0.000 1.023 201 K CB 0.525 33.032 32.500 0.011 0.000 0.840 201 K HN 0.435 nan 8.250 nan 0.000 0.519 202 R N -0.622 119.881 120.500 0.006 0.000 2.320 202 R HA 0.262 4.615 4.340 0.021 0.000 0.193 202 R C 1.928 178.234 176.300 0.010 0.000 0.885 202 R CA -0.030 56.075 56.100 0.008 0.000 1.085 202 R CB -0.445 29.859 30.300 0.006 0.000 1.253 202 R HN -0.123 nan 8.270 nan 0.000 0.636 203 I N 1.568 122.140 120.570 0.004 0.000 2.333 203 I HA -0.106 4.077 4.170 0.021 0.000 0.246 203 I C 2.204 178.330 176.117 0.015 0.000 1.106 203 I CA 0.607 61.911 61.300 0.006 0.000 1.411 203 I CB -0.048 37.947 38.000 -0.008 0.000 1.082 203 I HN 0.129 nan 8.210 nan 0.000 0.420 204 L N 2.076 123.306 121.223 0.013 0.000 2.017 204 L HA -0.074 4.279 4.340 0.021 0.000 0.208 204 L C -0.627 176.262 176.870 0.031 0.000 1.073 204 L CA 2.335 57.187 54.840 0.020 0.000 0.745 204 L CB -1.693 40.376 42.059 0.016 0.000 0.894 204 L HN 0.051 nan 8.230 nan 0.000 0.432 205 P HA -0.128 nan 4.420 nan 0.000 0.215 205 P C 1.888 179.211 177.300 0.038 0.000 1.153 205 P CA 1.849 64.967 63.100 0.029 0.000 0.853 205 P CB -0.043 31.670 31.700 0.022 0.000 0.788 206 S N -0.693 115.032 115.700 0.041 0.000 2.359 206 S HA -0.151 4.331 4.470 0.021 0.000 0.224 206 S C 1.894 176.550 174.600 0.093 0.000 1.035 206 S CA 1.169 59.402 58.200 0.055 0.000 1.018 206 S CB -1.163 62.067 63.200 0.050 0.000 0.876 206 S HN 0.109 nan 8.310 nan 0.000 0.448 207 I N 1.109 121.744 120.570 0.109 0.000 2.208 207 I HA -0.165 4.018 4.170 0.021 0.000 0.245 207 I C 2.116 178.348 176.117 0.191 0.000 1.097 207 I CA 0.932 62.350 61.300 0.197 0.000 1.363 207 I CB -0.422 37.647 38.000 0.114 0.000 1.051 207 I HN 0.160 nan 8.210 nan 0.000 0.413 208 V N 0.583 120.558 119.914 0.102 0.000 2.358 208 V HA -0.230 3.903 4.120 0.021 0.000 0.246 208 V C 2.500 178.617 176.094 0.037 0.000 1.047 208 V CA 1.681 64.022 62.300 0.067 0.000 1.035 208 V CB -0.754 31.094 31.823 0.041 0.000 0.658 208 V HN 0.359 nan 8.190 nan 0.000 0.452 209 R N -0.135 120.384 120.500 0.032 0.000 2.120 209 R HA -0.201 4.152 4.340 0.021 0.000 0.234 209 R C 2.335 178.622 176.300 -0.021 0.000 1.123 209 R CA 1.612 57.717 56.100 0.008 0.000 0.975 209 R CB -0.178 30.131 30.300 0.014 0.000 0.866 209 R HN 0.482 nan 8.270 nan 0.000 0.446 210 E N 0.620 120.810 120.200 -0.017 0.000 2.122 210 E HA -0.010 4.353 4.350 0.021 0.000 0.190 210 E C 1.723 178.137 176.600 -0.311 0.000 0.977 210 E CA 1.171 57.493 56.400 -0.129 0.000 0.820 210 E CB -0.040 29.631 29.700 -0.047 0.000 0.770 210 E HN 0.265 nan 8.360 nan 0.000 0.462 211 A N 0.503 123.202 122.820 -0.202 0.000 1.933 211 A HA -0.129 4.204 4.320 0.021 0.000 0.218 211 A C 2.006 179.518 177.584 -0.121 0.000 1.175 211 A CA 1.249 53.176 52.037 -0.184 0.000 0.628 211 A CB -0.596 18.427 19.000 0.040 0.000 0.814 211 A HN 0.327 nan 8.150 nan 0.000 0.444 212 L N -0.348 120.832 121.223 -0.071 0.000 2.056 212 L HA -0.094 4.259 4.340 0.021 0.000 0.207 212 L C 2.279 179.107 176.870 -0.069 0.000 1.078 212 L CA 1.973 56.784 54.840 -0.050 0.000 0.749 212 L CB -0.898 41.145 42.059 -0.026 0.000 0.901 212 L HN 0.350 nan 8.230 nan 0.000 0.433 213 K N -0.805 119.539 120.400 -0.094 0.000 2.103 213 K HA -0.121 4.212 4.320 0.021 0.000 0.207 213 K C 1.876 178.409 176.600 -0.111 0.000 1.048 213 K CA 1.271 57.502 56.287 -0.094 0.000 0.930 213 K CB -0.054 32.384 32.500 -0.103 0.000 0.716 213 K HN 0.229 nan 8.250 nan 0.000 0.444 214 R N 0.162 120.563 120.500 -0.165 0.000 2.310 214 R HA 0.157 4.510 4.340 0.021 0.000 0.202 214 R C -0.280 175.963 176.300 -0.095 0.000 0.933 214 R CA -0.053 55.953 56.100 -0.157 0.000 1.054 214 R CB 0.408 30.550 30.300 -0.265 0.000 0.985 214 R HN 0.030 nan 8.270 nan 0.000 0.489 215 R N 0.296 120.753 120.500 -0.073 0.000 3.531 215 R HA -0.161 4.192 4.340 0.021 0.000 0.280 215 R C -0.666 175.621 176.300 -0.020 0.000 1.130 215 R CA 0.615 56.693 56.100 -0.038 0.000 0.757 215 R CB -2.803 27.480 30.300 -0.028 0.000 1.218 215 R HN 0.268 nan 8.270 nan 0.000 0.454 216 L N 0.953 122.163 121.223 -0.023 0.000 2.395 216 L HA 0.312 4.665 4.340 0.021 0.000 0.269 216 L C 1.168 178.069 176.870 0.051 0.000 1.133 216 L CA -0.434 54.416 54.840 0.017 0.000 0.812 216 L CB 0.609 42.684 42.059 0.026 0.000 1.125 216 L HN -0.097 nan 8.230 nan 0.000 0.452 217 R N 1.472 122.023 120.500 0.085 0.000 2.272 217 R HA 0.241 4.594 4.340 0.021 0.000 0.334 217 R C -0.749 175.701 176.300 0.250 0.000 1.117 217 R CA -0.197 55.987 56.100 0.141 0.000 0.966 217 R CB 0.129 30.491 30.300 0.103 0.000 1.049 217 R HN 0.523 nan 8.270 nan 0.000 0.477 218 T N 3.963 118.634 114.554 0.195 0.000 2.794 218 T HA 0.335 4.698 4.350 0.021 0.000 0.280 218 T C -0.709 173.958 174.700 -0.055 0.000 0.987 218 T CA -0.597 61.557 62.100 0.090 0.000 0.993 218 T CB 1.261 70.158 68.868 0.049 0.000 0.939 218 T HN 0.212 nan 8.240 nan 0.000 0.449 219 L N 5.020 126.055 121.223 -0.313 0.000 2.333 219 L HA 0.624 4.977 4.340 0.021 0.000 0.280 219 L C -1.331 175.328 176.870 -0.351 0.000 1.004 219 L CA -0.698 53.769 54.840 -0.620 0.000 0.820 219 L CB 0.846 42.093 42.059 -1.352 0.000 1.247 219 L HN 0.477 nan 8.230 nan 0.000 0.416 220 I N 6.321 126.742 120.570 -0.249 0.000 2.404 220 I HA 0.384 4.566 4.170 0.021 0.000 0.293 220 I C -0.532 175.507 176.117 -0.130 0.000 0.992 220 I CA -0.534 60.681 61.300 -0.142 0.000 1.149 220 I CB 1.485 39.452 38.000 -0.056 0.000 1.315 220 I HN 0.544 nan 8.210 nan 0.000 0.446 221 L N 5.363 126.535 121.223 -0.086 0.000 2.325 221 L HA 0.736 5.089 4.340 0.021 0.000 0.281 221 L C 0.130 177.102 176.870 0.170 0.000 1.004 221 L CA -0.584 54.267 54.840 0.019 0.000 0.823 221 L CB 1.841 43.860 42.059 -0.067 0.000 1.236 221 L HN 0.694 nan 8.230 nan 0.000 0.415 222 A N 5.010 127.920 122.820 0.149 0.000 2.337 222 A HA 0.745 5.078 4.320 0.021 0.000 0.329 222 A C -1.926 175.504 177.584 -0.257 0.000 1.146 222 A CA -1.572 50.476 52.037 0.017 0.000 0.800 222 A CB 1.173 20.188 19.000 0.026 0.000 1.220 222 A HN 0.533 nan 8.150 nan 0.000 0.472 223 P HA -0.062 nan 4.420 nan 0.000 0.216 223 P C 0.682 177.764 177.300 -0.365 0.000 1.153 223 P CA 2.078 64.700 63.100 -0.796 0.000 0.848 223 P CB -0.026 31.209 31.700 -0.774 0.000 0.787 224 T N -5.252 109.166 114.554 -0.226 0.000 2.865 224 T HA 0.512 4.875 4.350 0.021 0.000 0.294 224 T C 0.865 175.575 174.700 0.017 0.000 1.119 224 T CA -0.841 61.214 62.100 -0.075 0.000 1.007 224 T CB 2.554 71.375 68.868 -0.079 0.000 1.225 224 T HN -0.190 nan 8.240 nan 0.000 0.515 225 R N 0.740 121.281 120.500 0.068 0.000 2.081 225 R HA -0.047 4.306 4.340 0.021 0.000 0.235 225 R C 2.143 178.429 176.300 -0.022 0.000 1.131 225 R CA 2.461 58.587 56.100 0.043 0.000 0.960 225 R CB -1.436 28.892 30.300 0.047 0.000 0.856 225 R HN 0.677 nan 8.270 nan 0.000 0.436 226 V N -1.791 118.144 119.914 0.036 0.000 2.667 226 V HA -0.049 4.084 4.120 0.021 0.000 0.252 226 V C 2.104 178.230 176.094 0.054 0.000 1.065 226 V CA 1.438 63.765 62.300 0.044 0.000 1.083 226 V CB -0.580 31.308 31.823 0.108 0.000 0.692 226 V HN 0.133 nan 8.190 nan 0.000 0.468 227 V N 0.992 120.923 119.914 0.028 0.000 2.453 227 V HA -0.059 4.074 4.120 0.021 0.000 0.247 227 V C 3.065 179.159 176.094 0.001 0.000 1.048 227 V CA 1.806 64.107 62.300 0.001 0.000 1.049 227 V CB -0.992 30.792 31.823 -0.064 0.000 0.672 227 V HN 0.587 nan 8.190 nan 0.000 0.457 228 A N 0.387 123.209 122.820 0.004 0.000 1.917 228 A HA -0.203 4.130 4.320 0.021 0.000 0.219 228 A C 2.427 179.992 177.584 -0.031 0.000 1.182 228 A CA 2.274 54.328 52.037 0.028 0.000 0.633 228 A CB -0.808 18.267 19.000 0.125 0.000 0.819 228 A HN 0.579 nan 8.150 nan 0.000 0.448 229 A N -0.388 122.377 122.820 -0.091 0.000 1.933 229 A HA -0.176 4.157 4.320 0.021 0.000 0.218 229 A C 1.914 179.477 177.584 -0.034 0.000 1.175 229 A CA 1.640 53.619 52.037 -0.097 0.000 0.628 229 A CB -0.471 18.465 19.000 -0.107 0.000 0.814 229 A HN 0.666 nan 8.150 nan 0.000 0.444 230 E N -0.861 119.337 120.200 -0.003 0.000 2.208 230 E HA -0.064 4.298 4.350 0.021 0.000 0.193 230 E C 1.996 178.603 176.600 0.010 0.000 0.988 230 E CA 0.867 57.275 56.400 0.012 0.000 0.828 230 E CB -0.198 29.527 29.700 0.042 0.000 0.763 230 E HN 0.650 nan 8.360 nan 0.000 0.478 231 M N 0.830 120.437 119.600 0.012 0.000 2.175 231 M HA -0.146 4.347 4.480 0.021 0.000 0.264 231 M C 2.006 178.318 176.300 0.019 0.000 1.063 231 M CA 1.338 56.649 55.300 0.018 0.000 1.119 231 M CB -0.160 32.456 32.600 0.026 0.000 1.377 231 M HN 0.075 nan 8.290 nan 0.000 0.415 232 E N 0.640 120.851 120.200 0.017 0.000 2.476 232 E HA -0.114 4.249 4.350 0.021 0.000 0.191 232 E C 1.096 177.702 176.600 0.010 0.000 1.064 232 E CA 0.496 56.908 56.400 0.021 0.000 0.866 232 E CB -0.164 29.554 29.700 0.031 0.000 0.952 232 E HN 0.688 nan 8.360 nan 0.000 0.492 233 E N 0.743 120.946 120.200 0.005 0.000 2.251 233 E HA 0.088 4.451 4.350 0.021 0.000 0.194 233 E C 1.939 178.543 176.600 0.007 0.000 0.964 233 E CA 0.491 56.892 56.400 0.003 0.000 0.868 233 E CB -0.018 29.680 29.700 -0.003 0.000 0.828 233 E HN 0.216 nan 8.360 nan 0.000 0.481 234 A N 1.476 124.302 122.820 0.010 0.000 2.121 234 A HA 0.057 4.390 4.320 0.021 0.000 0.218 234 A C 1.709 179.302 177.584 0.014 0.000 1.154 234 A CA 0.559 52.603 52.037 0.012 0.000 0.679 234 A CB -0.324 18.684 19.000 0.013 0.000 0.795 234 A HN 0.259 nan 8.150 nan 0.000 0.458 235 L N -0.274 120.958 121.223 0.015 0.000 3.154 235 L HA 0.193 4.545 4.340 0.021 0.000 0.266 235 L C 1.752 178.632 176.870 0.016 0.000 1.300 235 L CA -0.245 54.605 54.840 0.017 0.000 1.028 235 L CB 0.153 42.224 42.059 0.021 0.000 1.412 235 L HN 0.463 nan 8.230 nan 0.000 0.564 236 R N -0.374 120.133 120.500 0.012 0.000 2.148 236 R HA -0.011 4.342 4.340 0.021 0.000 0.227 236 R C 1.798 178.105 176.300 0.011 0.000 1.103 236 R CA 1.303 57.410 56.100 0.011 0.000 0.983 236 R CB -0.478 29.826 30.300 0.007 0.000 0.874 236 R HN 0.266 nan 8.270 nan 0.000 0.451 237 G N 1.444 110.250 108.800 0.010 0.000 2.623 237 G HA2 0.120 4.092 3.960 0.021 0.000 0.214 237 G HA3 0.120 4.092 3.960 0.021 0.000 0.214 237 G C 0.600 175.505 174.900 0.009 0.000 1.138 237 G CA -0.070 45.035 45.100 0.009 0.000 0.794 237 G HN 0.063 nan 8.290 nan 0.000 0.535 238 L N 0.891 122.121 121.223 0.012 0.000 2.375 238 L HA 0.345 4.698 4.340 0.021 0.000 0.268 238 L C -1.853 175.026 176.870 0.014 0.000 1.058 238 L CA -2.210 52.637 54.840 0.012 0.000 0.803 238 L CB 1.675 43.742 42.059 0.014 0.000 1.212 238 L HN -0.147 nan 8.230 nan 0.000 0.451 239 P HA 0.115 nan 4.420 nan 0.000 0.241 239 P C -0.736 176.576 177.300 0.020 0.000 1.760 239 P CA -0.006 63.103 63.100 0.014 0.000 1.081 239 P CB -0.379 31.326 31.700 0.008 0.000 1.975 240 I N 2.534 123.121 120.570 0.028 0.000 2.365 240 I HA 0.311 4.494 4.170 0.021 0.000 0.291 240 I C 0.985 177.134 176.117 0.052 0.000 1.004 240 I CA -0.693 60.631 61.300 0.039 0.000 1.311 240 I CB 1.091 39.118 38.000 0.046 0.000 1.401 240 I HN 0.195 nan 8.210 nan 0.000 0.491 241 R N 6.041 126.574 120.500 0.056 0.000 2.371 241 R HA 0.252 4.605 4.340 0.021 0.000 0.312 241 R C -1.168 175.182 176.300 0.082 0.000 0.980 241 R CA -0.579 55.561 56.100 0.066 0.000 0.867 241 R CB 0.529 30.852 30.300 0.037 0.000 1.163 241 R HN 0.468 nan 8.270 nan 0.000 0.492 242 Y N 3.089 123.399 120.300 0.016 0.000 2.610 242 Y HA 0.125 4.688 4.550 0.021 0.000 0.332 242 Y C -0.598 175.319 175.900 0.028 0.000 1.201 242 Y CA 0.643 58.754 58.100 0.018 0.000 1.465 242 Y CB 0.907 39.378 38.460 0.017 0.000 1.283 242 Y HN 0.500 nan 8.280 nan 0.000 0.563 243 Q N 5.198 124.518 119.800 -0.800 0.000 2.341 243 Q HA 0.257 4.610 4.340 0.021 0.000 0.268 243 Q C -0.434 175.160 176.000 -0.677 0.000 1.013 243 Q CA -0.533 54.965 55.803 -0.509 0.000 0.798 243 Q CB 1.483 30.073 28.738 -0.246 0.000 1.253 243 Q HN 0.742 nan 8.270 nan 0.000 0.457 244 T N 3.546 117.922 114.554 -0.297 0.000 2.898 244 T HA 0.139 4.502 4.350 0.021 0.000 0.301 244 T C -1.457 173.205 174.700 -0.063 0.000 1.049 244 T CA -0.942 61.107 62.100 -0.085 0.000 1.095 244 T CB 0.511 69.414 68.868 0.058 0.000 0.976 244 T HN 0.353 nan 8.240 nan 0.000 0.539 245 P HA 0.121 nan 4.420 nan 0.000 0.241 245 P C 1.033 178.330 177.300 -0.005 0.000 1.191 245 P CA 0.187 63.280 63.100 -0.011 0.000 0.771 245 P CB -0.059 31.642 31.700 0.002 0.000 0.929 246 A N -0.082 122.743 122.820 0.009 0.000 2.067 246 A HA 0.053 4.386 4.320 0.021 0.000 0.219 246 A C 1.172 178.757 177.584 0.002 0.000 1.158 246 A CA 0.834 52.876 52.037 0.009 0.000 0.661 246 A CB -0.651 18.363 19.000 0.024 0.000 0.801 246 A HN 0.111 nan 8.150 nan 0.000 0.452 247 V N 0.068 119.982 119.914 -0.001 0.000 2.435 247 V HA 0.198 4.330 4.120 0.021 0.000 0.290 247 V C 0.724 176.816 176.094 -0.004 0.000 1.030 247 V CA -0.494 61.806 62.300 -0.000 0.000 0.881 247 V CB 1.633 33.458 31.823 0.004 0.000 0.983 247 V HN 0.433 nan 8.190 nan 0.000 0.445 248 K N 1.983 122.382 120.400 -0.002 0.000 2.211 248 K HA 0.140 4.473 4.320 0.021 0.000 0.201 248 K C 0.552 177.159 176.600 0.013 0.000 1.052 248 K CA 0.833 57.117 56.287 -0.005 0.000 0.973 248 K CB 0.393 32.883 32.500 -0.015 0.000 0.766 248 K HN 0.793 nan 8.250 nan 0.000 0.466 249 S N 0.082 115.795 115.700 0.022 0.000 2.550 249 S HA 0.363 4.846 4.470 0.021 0.000 0.270 249 S C -1.935 172.695 174.600 0.051 0.000 1.145 249 S CA -1.111 57.117 58.200 0.045 0.000 0.852 249 S CB 2.324 65.549 63.200 0.041 0.000 1.119 249 S HN 0.025 nan 8.310 nan 0.000 0.465 250 D N 0.422 120.865 120.400 0.072 0.000 2.386 250 D HA 0.264 4.916 4.640 0.021 0.000 0.247 250 D C -1.496 174.859 176.300 0.092 0.000 1.336 250 D CA -0.141 53.900 54.000 0.069 0.000 0.976 250 D CB 0.860 41.684 40.800 0.041 0.000 1.257 250 D HN 0.649 nan 8.370 nan 0.000 0.570 251 H N 3.221 122.296 119.070 0.009 0.000 2.595 251 H HA 0.302 4.871 4.556 0.021 0.000 0.313 251 H C 0.062 175.394 175.328 0.006 0.000 1.023 251 H CA -0.105 55.945 56.048 0.003 0.000 1.218 251 H CB 1.817 31.572 29.762 -0.012 0.000 1.403 251 H HN 0.409 nan 8.280 nan 0.000 0.477 252 T N 2.151 116.589 114.554 -0.195 0.000 3.051 252 T HA 0.117 4.480 4.350 0.021 0.000 0.255 252 T C 1.429 176.077 174.700 -0.087 0.000 1.085 252 T CA 1.126 63.178 62.100 -0.080 0.000 1.109 252 T CB -0.247 68.582 68.868 -0.065 0.000 0.921 252 T HN 0.958 nan 8.240 nan 0.000 0.488 253 G N 1.404 110.020 108.800 -0.307 0.000 2.162 253 G HA2 -0.240 3.733 3.960 0.021 0.000 0.260 253 G HA3 -0.240 3.733 3.960 0.021 0.000 0.260 253 G C 0.190 175.047 174.900 -0.071 0.000 0.976 253 G CA 0.469 45.512 45.100 -0.095 0.000 0.655 253 G HN 0.578 nan 8.290 nan 0.000 0.533 254 R N 0.041 120.480 120.500 -0.101 0.000 2.797 254 R HA 0.614 4.967 4.340 0.021 0.000 0.251 254 R C 0.312 176.577 176.300 -0.058 0.000 1.107 254 R CA -0.736 55.331 56.100 -0.054 0.000 1.084 254 R CB 0.621 30.901 30.300 -0.035 0.000 1.205 254 R HN 0.239 nan 8.270 nan 0.000 0.515 255 E N 1.521 121.702 120.200 -0.031 0.000 2.081 255 E HA 0.122 4.485 4.350 0.021 0.000 0.270 255 E C -0.914 175.677 176.600 -0.015 0.000 1.180 255 E CA 0.251 56.638 56.400 -0.021 0.000 0.926 255 E CB 0.183 29.875 29.700 -0.013 0.000 1.035 255 E HN 0.263 nan 8.360 nan 0.000 0.418 256 I N 3.631 124.193 120.570 -0.012 0.000 2.802 256 I HA 0.188 4.371 4.170 0.021 0.000 0.298 256 I C -1.143 174.988 176.117 0.024 0.000 1.176 256 I CA -0.883 60.417 61.300 0.001 0.000 1.025 256 I CB 2.310 40.305 38.000 -0.009 0.000 1.243 256 I HN 0.146 nan 8.210 nan 0.000 0.424 257 V N 5.057 124.987 119.914 0.026 0.000 2.350 257 V HA 0.336 4.469 4.120 0.021 0.000 0.276 257 V C -0.669 175.438 176.094 0.021 0.000 1.028 257 V CA -0.651 61.666 62.300 0.028 0.000 0.860 257 V CB 1.182 33.015 31.823 0.017 0.000 0.990 257 V HN 0.524 nan 8.190 nan 0.000 0.453 258 D N 3.937 124.349 120.400 0.019 0.000 2.308 258 D HA 0.441 5.094 4.640 0.021 0.000 0.251 258 D C -0.435 175.820 176.300 -0.076 0.000 1.127 258 D CA 0.002 53.995 54.000 -0.011 0.000 0.876 258 D CB 1.837 42.662 40.800 0.041 0.000 1.176 258 D HN 0.360 nan 8.370 nan 0.000 0.446 259 L N 4.175 125.371 121.223 -0.045 0.000 2.376 259 L HA 0.566 4.919 4.340 0.021 0.000 0.275 259 L C -0.912 175.915 176.870 -0.072 0.000 0.987 259 L CA -0.402 54.428 54.840 -0.015 0.000 0.828 259 L CB 1.059 43.174 42.059 0.093 0.000 1.249 259 L HN 0.475 nan 8.230 nan 0.000 0.409 260 M N 3.414 122.974 119.600 -0.067 0.000 2.644 260 M HA 0.544 5.037 4.480 0.021 0.000 0.273 260 M C -1.272 175.061 176.300 0.055 0.000 1.253 260 M CA -0.666 54.571 55.300 -0.105 0.000 0.852 260 M CB 1.536 34.047 32.600 -0.150 0.000 1.708 260 M HN 0.444 nan 8.290 nan 0.000 0.471 261 C N 1.610 120.968 119.300 0.096 0.000 2.689 261 C HA 0.190 4.663 4.460 0.021 0.000 0.409 261 C C 1.840 176.945 174.990 0.193 0.000 1.293 261 C CA 0.093 59.185 59.018 0.124 0.000 2.136 261 C CB -0.586 27.221 27.740 0.111 0.000 2.719 261 C HN 0.972 nan 8.230 nan 0.000 0.644 262 H N 1.124 120.230 119.070 0.060 0.000 2.289 262 H HA -0.252 4.317 4.556 0.022 0.000 0.294 262 H C 2.143 177.506 175.328 0.057 0.000 1.095 262 H CA 1.582 57.664 56.048 0.057 0.000 1.256 262 H CB -0.046 29.744 29.762 0.047 0.000 1.359 262 H HN 0.820 nan 8.280 nan 0.000 0.487 263 A N 0.563 123.474 122.820 0.151 0.000 1.930 263 A HA -0.152 4.181 4.320 0.021 0.000 0.217 263 A C 2.467 180.072 177.584 0.035 0.000 1.175 263 A CA 1.798 53.859 52.037 0.041 0.000 0.627 263 A CB -0.789 18.209 19.000 -0.002 0.000 0.815 263 A HN 0.371 nan 8.150 nan 0.000 0.443 264 T N -0.503 114.090 114.554 0.066 0.000 2.720 264 T HA -0.173 4.190 4.350 0.021 0.000 0.268 264 T C 1.606 176.355 174.700 0.082 0.000 1.037 264 T CA 1.683 63.812 62.100 0.047 0.000 1.144 264 T CB -0.406 68.477 68.868 0.025 0.000 0.864 264 T HN 0.461 nan 8.240 nan 0.000 0.444 265 F N 2.205 122.129 119.950 -0.043 0.000 2.102 265 F HA -0.135 4.405 4.527 0.021 0.000 0.298 265 F C 2.469 178.213 175.800 -0.093 0.000 1.105 265 F CA 1.365 59.331 58.000 -0.058 0.000 1.239 265 F CB -1.022 37.945 39.000 -0.054 0.000 0.991 265 F HN 0.085 nan 8.300 nan 0.000 0.474 266 T N -1.008 113.447 114.554 -0.165 0.000 2.821 266 T HA -0.141 4.222 4.350 0.021 0.000 0.267 266 T C 1.917 176.474 174.700 -0.238 0.000 1.046 266 T CA 1.816 63.744 62.100 -0.287 0.000 1.139 266 T CB -0.627 68.147 68.868 -0.158 0.000 0.871 266 T HN 0.257 nan 8.240 nan 0.000 0.454 267 T N 1.784 116.247 114.554 -0.151 0.000 2.788 267 T HA -0.041 4.322 4.350 0.021 0.000 0.268 267 T C 2.166 176.787 174.700 -0.131 0.000 1.044 267 T CA 0.918 62.940 62.100 -0.130 0.000 1.139 267 T CB -0.121 68.696 68.868 -0.086 0.000 0.867 267 T HN 0.356 nan 8.240 nan 0.000 0.454 268 R N 0.398 120.819 120.500 -0.131 0.000 2.092 268 R HA 0.108 4.461 4.340 0.021 0.000 0.231 268 R C 2.366 178.559 176.300 -0.177 0.000 1.119 268 R CA 0.870 56.903 56.100 -0.112 0.000 0.970 268 R CB -0.433 29.843 30.300 -0.041 0.000 0.864 268 R HN 0.356 nan 8.270 nan 0.000 0.440 269 L N 0.527 121.552 121.223 -0.329 0.000 2.201 269 L HA -0.146 4.207 4.340 0.021 0.000 0.212 269 L C 2.021 178.777 176.870 -0.191 0.000 1.105 269 L CA 0.942 55.558 54.840 -0.374 0.000 0.775 269 L CB -0.162 41.476 42.059 -0.701 0.000 0.913 269 L HN 0.195 nan 8.230 nan 0.000 0.440 270 L N -1.440 119.692 121.223 -0.152 0.000 2.375 270 L HA -0.027 4.326 4.340 0.021 0.000 0.215 270 L C 2.097 178.947 176.870 -0.034 0.000 1.108 270 L CA 0.845 55.645 54.840 -0.067 0.000 0.830 270 L CB -0.029 41.973 42.059 -0.094 0.000 0.959 270 L HN 0.270 nan 8.230 nan 0.000 0.457 271 S N -3.726 111.938 115.700 -0.060 0.000 2.589 271 S HA 0.140 4.623 4.470 0.021 0.000 0.235 271 S C 0.696 175.270 174.600 -0.043 0.000 1.051 271 S CA -0.396 57.775 58.200 -0.047 0.000 0.978 271 S CB 0.507 63.672 63.200 -0.059 0.000 0.929 271 S HN 0.137 nan 8.310 nan 0.000 0.523 272 S N 1.601 117.273 115.700 -0.048 0.000 2.638 272 S HA 0.550 5.033 4.470 0.021 0.000 0.298 272 S C 0.983 175.562 174.600 -0.036 0.000 1.111 272 S CA 0.073 58.250 58.200 -0.038 0.000 1.027 272 S CB 1.560 64.743 63.200 -0.030 0.000 1.064 272 S HN 0.414 nan 8.310 nan 0.000 0.525 273 T N 0.707 115.242 114.554 -0.032 0.000 3.015 273 T HA 0.280 4.643 4.350 0.021 0.000 0.250 273 T C 1.059 175.750 174.700 -0.016 0.000 1.057 273 T CA -0.173 61.911 62.100 -0.027 0.000 1.066 273 T CB -0.015 68.829 68.868 -0.040 0.000 0.959 273 T HN 0.409 nan 8.240 nan 0.000 0.488 274 R N 1.826 122.316 120.500 -0.017 0.000 2.449 274 R HA 0.343 4.695 4.340 0.021 0.000 0.262 274 R C -0.197 176.104 176.300 0.002 0.000 1.006 274 R CA -0.236 55.855 56.100 -0.015 0.000 1.104 274 R CB -0.695 29.593 30.300 -0.020 0.000 1.206 274 R HN 0.320 nan 8.270 nan 0.000 0.538 275 V N 4.055 123.977 119.914 0.013 0.000 2.458 275 V HA 0.002 4.135 4.120 0.021 0.000 0.287 275 V C -1.660 174.438 176.094 0.007 0.000 1.009 275 V CA -0.734 61.595 62.300 0.048 0.000 1.091 275 V CB 0.155 32.008 31.823 0.050 0.000 0.960 275 V HN 0.121 nan 8.190 nan 0.000 0.476 276 P HA 0.053 nan 4.420 nan 0.000 0.269 276 P C 0.081 177.225 177.300 -0.260 0.000 1.217 276 P CA -0.316 62.602 63.100 -0.304 0.000 0.783 276 P CB 0.332 31.598 31.700 -0.723 0.000 0.898 277 N N 1.463 120.070 118.700 -0.156 0.000 3.245 277 N HA 0.040 4.793 4.740 0.021 0.000 0.296 277 N C -0.733 174.763 175.510 -0.022 0.000 1.254 277 N CA -0.150 52.883 53.050 -0.028 0.000 1.190 277 N CB -1.037 37.457 38.487 0.011 0.000 1.460 277 N HN 0.309 nan 8.380 nan 0.000 0.538 278 Y N 0.836 121.205 120.300 0.116 0.000 2.805 278 Y HA -0.141 4.422 4.550 0.022 0.000 0.331 278 Y C 1.697 177.637 175.900 0.067 0.000 1.241 278 Y CA -0.086 58.061 58.100 0.078 0.000 1.546 278 Y CB 0.276 38.772 38.460 0.059 0.000 1.248 278 Y HN 0.427 nan 8.280 nan 0.000 0.559 279 N N 1.746 120.564 118.700 0.197 0.000 2.236 279 N HA 0.130 4.883 4.740 0.021 0.000 0.196 279 N C -0.888 174.693 175.510 0.119 0.000 1.114 279 N CA -0.006 53.121 53.050 0.129 0.000 0.859 279 N CB 0.630 39.171 38.487 0.090 0.000 0.982 279 N HN 0.459 nan 8.380 nan 0.000 0.493 280 L N 0.404 121.708 121.223 0.134 0.000 2.438 280 L HA 0.611 4.964 4.340 0.021 0.000 0.270 280 L C -1.804 175.084 176.870 0.029 0.000 0.972 280 L CA -0.746 54.150 54.840 0.094 0.000 0.831 280 L CB 1.654 43.800 42.059 0.145 0.000 1.273 280 L HN 0.026 nan 8.230 nan 0.000 0.405 281 I N 5.854 126.412 120.570 -0.020 0.000 2.468 281 I HA 0.441 4.624 4.170 0.021 0.000 0.285 281 I C -0.918 175.159 176.117 -0.067 0.000 1.039 281 I CA -0.829 60.412 61.300 -0.098 0.000 1.074 281 I CB 2.050 39.992 38.000 -0.096 0.000 1.228 281 I HN 0.230 nan 8.210 nan 0.000 0.436 282 V N 6.697 126.564 119.914 -0.080 0.000 2.350 282 V HA 0.366 4.499 4.120 0.021 0.000 0.276 282 V C 0.122 176.197 176.094 -0.031 0.000 1.028 282 V CA -0.466 61.818 62.300 -0.026 0.000 0.860 282 V CB 1.534 33.344 31.823 -0.021 0.000 0.990 282 V HN 0.725 nan 8.190 nan 0.000 0.453 283 M N 4.347 123.969 119.600 0.035 0.000 2.063 283 M HA 0.389 4.882 4.480 0.021 0.000 0.348 283 M C -0.495 175.809 176.300 0.007 0.000 1.180 283 M CA -0.423 54.834 55.300 -0.071 0.000 1.059 283 M CB 0.636 33.037 32.600 -0.331 0.000 1.544 283 M HN 0.678 nan 8.290 nan 0.000 0.447 284 D N 4.081 124.519 120.400 0.062 0.000 2.304 284 D HA 0.081 4.734 4.640 0.021 0.000 0.247 284 D C -0.249 176.112 176.300 0.103 0.000 1.089 284 D CA 0.842 54.887 54.000 0.075 0.000 0.910 284 D CB 0.809 41.640 40.800 0.052 0.000 1.199 284 D HN 0.629 nan 8.370 nan 0.000 0.426 285 E N 1.210 121.452 120.200 0.070 0.000 2.230 285 E HA -0.203 4.160 4.350 0.021 0.000 0.206 285 E C -0.078 176.477 176.600 -0.076 0.000 1.309 285 E CA 0.751 57.153 56.400 0.004 0.000 0.697 285 E CB -2.071 27.532 29.700 -0.163 0.000 1.146 285 E HN 0.465 nan 8.360 nan 0.000 0.363 286 A N 0.989 123.821 122.820 0.021 0.000 2.276 286 A HA -0.056 4.277 4.320 0.021 0.000 0.212 286 A C 1.512 179.093 177.584 -0.005 0.000 1.230 286 A CA 0.766 52.734 52.037 -0.115 0.000 0.844 286 A CB -0.567 18.267 19.000 -0.277 0.000 0.860 286 A HN 0.556 nan 8.150 nan 0.000 0.486 287 H N -2.949 116.170 119.070 0.082 0.000 2.551 287 H HA 0.131 4.699 4.556 0.020 0.000 0.266 287 H C 0.496 175.940 175.328 0.193 0.000 0.964 287 H CA -0.667 55.452 56.048 0.118 0.000 1.180 287 H CB -0.729 29.082 29.762 0.081 0.000 1.408 287 H HN 0.475 nan 8.280 nan 0.000 0.563 288 F N 4.322 124.052 119.950 -0.367 0.000 2.580 288 F HA -0.103 4.436 4.527 0.020 0.000 0.398 288 F C 0.998 176.741 175.800 -0.095 0.000 1.023 288 F CA 0.577 58.447 58.000 -0.216 0.000 1.188 288 F CB 0.824 39.731 39.000 -0.154 0.000 1.005 288 F HN 0.193 nan 8.300 nan 0.000 0.546 289 T N 0.122 114.713 114.554 0.063 0.000 3.105 289 T HA 0.089 4.452 4.350 0.021 0.000 0.253 289 T C 0.001 174.467 174.700 -0.389 0.000 1.047 289 T CA -0.567 61.418 62.100 -0.191 0.000 0.944 289 T CB -0.335 68.397 68.868 -0.227 0.000 1.016 289 T HN 0.354 nan 8.240 nan 0.000 0.544 290 D N 3.475 123.440 120.400 -0.725 0.000 2.455 290 D HA 0.172 4.825 4.640 0.021 0.000 0.241 290 D C -1.415 174.445 176.300 -0.733 0.000 1.138 290 D CA -1.850 51.612 54.000 -0.897 0.000 0.877 290 D CB 1.397 41.453 40.800 -1.239 0.000 1.187 290 D HN 0.049 nan 8.370 nan 0.000 0.451 291 P HA -0.167 nan 4.420 nan 0.000 0.216 291 P C 1.028 178.145 177.300 -0.306 0.000 1.150 291 P CA 0.972 63.783 63.100 -0.481 0.000 0.843 291 P CB 0.188 31.620 31.700 -0.446 0.000 0.787 292 C N -1.676 117.435 119.300 -0.314 0.000 2.435 292 C HA -0.033 4.440 4.460 0.021 0.000 0.279 292 C C 3.033 177.930 174.990 -0.155 0.000 1.321 292 C CA 1.429 60.327 59.018 -0.201 0.000 1.752 292 C CB -1.829 25.806 27.740 -0.175 0.000 1.959 292 C HN 0.290 nan 8.230 nan 0.000 0.500 293 S N 0.246 115.806 115.700 -0.233 0.000 2.377 293 S HA -0.079 4.404 4.470 0.021 0.000 0.223 293 S C 1.889 176.400 174.600 -0.150 0.000 1.030 293 S CA 1.316 59.419 58.200 -0.162 0.000 0.970 293 S CB -0.097 63.018 63.200 -0.142 0.000 0.830 293 S HN 0.402 nan 8.310 nan 0.000 0.473 294 V N 2.353 122.186 119.914 -0.135 0.000 2.332 294 V HA -0.167 3.966 4.120 0.021 0.000 0.248 294 V C 2.793 178.913 176.094 0.045 0.000 1.055 294 V CA 1.832 64.135 62.300 0.004 0.000 1.038 294 V CB -1.333 30.515 31.823 0.042 0.000 0.651 294 V HN 0.571 nan 8.190 nan 0.000 0.450 295 A N 0.043 122.861 122.820 -0.003 0.000 1.902 295 A HA -0.112 4.220 4.320 0.021 0.000 0.217 295 A C 2.442 180.071 177.584 0.074 0.000 1.181 295 A CA 2.119 54.176 52.037 0.034 0.000 0.623 295 A CB -0.796 18.193 19.000 -0.018 0.000 0.818 295 A HN 0.581 nan 8.150 nan 0.000 0.443 296 A N -0.105 122.737 122.820 0.036 0.000 1.877 296 A HA -0.185 4.148 4.320 0.021 0.000 0.216 296 A C 2.252 179.932 177.584 0.159 0.000 1.186 296 A CA 1.552 53.665 52.037 0.127 0.000 0.620 296 A CB -0.498 18.560 19.000 0.097 0.000 0.822 296 A HN 0.556 nan 8.150 nan 0.000 0.443 297 R N -0.927 119.571 120.500 -0.005 0.000 2.081 297 R HA -0.114 4.239 4.340 0.021 0.000 0.235 297 R C 2.420 178.867 176.300 0.246 0.000 1.131 297 R CA 1.157 57.239 56.100 -0.031 0.000 0.960 297 R CB -0.720 29.423 30.300 -0.263 0.000 0.856 297 R HN 0.542 nan 8.270 nan 0.000 0.436 298 G N 0.417 109.368 108.800 0.252 0.000 2.459 298 G HA2 -0.344 3.629 3.960 0.021 0.000 0.217 298 G HA3 -0.344 3.629 3.960 0.021 0.000 0.217 298 G C 1.273 176.312 174.900 0.231 0.000 1.183 298 G CA 0.793 46.049 45.100 0.259 0.000 0.776 298 G HN 0.339 nan 8.290 nan 0.000 0.552 299 Y N 1.211 121.589 120.300 0.130 0.000 2.128 299 Y HA -0.134 4.429 4.550 0.021 0.000 0.284 299 Y C 2.636 178.638 175.900 0.170 0.000 1.154 299 Y CA 1.710 59.883 58.100 0.123 0.000 1.149 299 Y CB -0.203 38.307 38.460 0.084 0.000 0.976 299 Y HN 0.193 nan 8.280 nan 0.000 0.505 300 I N -1.212 119.543 120.570 0.309 0.000 2.252 300 I HA -0.316 3.867 4.170 0.021 0.000 0.245 300 I C 2.777 178.941 176.117 0.079 0.000 1.102 300 I CA 1.597 63.038 61.300 0.234 0.000 1.385 300 I CB -0.673 37.530 38.000 0.340 0.000 1.064 300 I HN 0.163 nan 8.210 nan 0.000 0.414 301 S N -0.068 115.710 115.700 0.131 0.000 2.387 301 S HA -0.217 4.266 4.470 0.021 0.000 0.230 301 S C 2.076 176.687 174.600 0.018 0.000 1.035 301 S CA 2.287 60.534 58.200 0.079 0.000 1.014 301 S CB -0.289 63.058 63.200 0.246 0.000 0.836 301 S HN 0.449 nan 8.310 nan 0.000 0.466 302 T N 2.130 116.673 114.554 -0.018 0.000 2.812 302 T HA 0.037 4.400 4.350 0.021 0.000 0.264 302 T C 2.022 176.649 174.700 -0.123 0.000 1.042 302 T CA 0.681 62.738 62.100 -0.073 0.000 1.140 302 T CB -0.134 68.673 68.868 -0.103 0.000 0.870 302 T HN 0.236 nan 8.240 nan 0.000 0.445 303 R N 0.988 121.367 120.500 -0.202 0.000 2.083 303 R HA -0.036 4.317 4.340 0.021 0.000 0.237 303 R C 2.484 178.749 176.300 -0.058 0.000 1.137 303 R CA 0.842 56.854 56.100 -0.146 0.000 0.951 303 R CB -1.458 28.767 30.300 -0.125 0.000 0.851 303 R HN 0.318 nan 8.270 nan 0.000 0.434 304 V N 1.133 121.018 119.914 -0.049 0.000 2.287 304 V HA -0.232 3.901 4.120 0.021 0.000 0.248 304 V C 2.413 178.487 176.094 -0.034 0.000 1.053 304 V CA 2.008 64.282 62.300 -0.043 0.000 1.027 304 V CB -0.510 31.267 31.823 -0.076 0.000 0.646 304 V HN 0.399 nan 8.190 nan 0.000 0.447 305 E N -0.571 119.610 120.200 -0.032 0.000 2.204 305 E HA -0.231 4.132 4.350 0.021 0.000 0.195 305 E C 2.143 178.731 176.600 -0.020 0.000 0.990 305 E CA 1.230 57.617 56.400 -0.021 0.000 0.821 305 E CB -0.109 29.583 29.700 -0.013 0.000 0.750 305 E HN 0.559 nan 8.360 nan 0.000 0.477 306 M N -1.230 118.355 119.600 -0.026 0.000 2.476 306 M HA 0.026 4.519 4.480 0.021 0.000 0.262 306 M C 1.281 177.575 176.300 -0.010 0.000 1.079 306 M CA 1.016 56.305 55.300 -0.019 0.000 1.104 306 M CB 0.573 33.157 32.600 -0.027 0.000 1.409 306 M HN 0.322 nan 8.290 nan 0.000 0.467 307 G N 0.064 108.858 108.800 -0.009 0.000 2.132 307 G HA2 -0.196 3.777 3.960 0.021 0.000 0.234 307 G HA3 -0.196 3.777 3.960 0.021 0.000 0.234 307 G C 0.541 175.446 174.900 0.007 0.000 0.989 307 G CA 0.207 45.306 45.100 -0.001 0.000 0.676 307 G HN 0.447 nan 8.290 nan 0.000 0.522 308 E N -0.524 119.681 120.200 0.008 0.000 2.415 308 E HA 0.479 4.842 4.350 0.021 0.000 0.197 308 E C 1.150 177.775 176.600 0.041 0.000 1.007 308 E CA 1.071 57.486 56.400 0.024 0.000 0.890 308 E CB 0.801 30.517 29.700 0.025 0.000 0.891 308 E HN 1.223 nan 8.360 nan 0.000 0.496 309 A N 0.419 123.257 122.820 0.030 0.000 2.594 309 A HA 0.728 5.061 4.320 0.021 0.000 0.295 309 A C -1.216 176.374 177.584 0.011 0.000 1.071 309 A CA -0.240 51.822 52.037 0.042 0.000 0.685 309 A CB 1.553 20.592 19.000 0.064 0.000 1.285 309 A HN 0.041 nan 8.150 nan 0.000 0.405 310 A N 0.179 123.009 122.820 0.015 0.000 2.306 310 A HA 0.929 5.262 4.320 0.021 0.000 0.330 310 A C 0.110 177.655 177.584 -0.066 0.000 1.146 310 A CA 0.072 52.091 52.037 -0.031 0.000 0.827 310 A CB 1.008 20.002 19.000 -0.010 0.000 1.178 310 A HN 2.516 nan 8.150 nan 0.000 0.490 311 A N 1.130 123.858 122.820 -0.154 0.000 2.475 311 A HA 0.756 5.089 4.320 0.021 0.000 0.301 311 A C -1.028 176.374 177.584 -0.304 0.000 1.059 311 A CA -0.383 51.521 52.037 -0.221 0.000 0.710 311 A CB 0.944 19.755 19.000 -0.316 0.000 1.288 311 A HN 0.748 nan 8.150 nan 0.000 0.408 312 I N 2.071 122.509 120.570 -0.219 0.000 2.439 312 I HA 0.372 4.555 4.170 0.021 0.000 0.285 312 I C -1.399 174.743 176.117 0.042 0.000 1.021 312 I CA -0.280 60.921 61.300 -0.166 0.000 1.091 312 I CB 1.520 39.452 38.000 -0.113 0.000 1.242 312 I HN 0.433 nan 8.210 nan 0.000 0.439 313 F N 6.335 126.202 119.950 -0.138 0.000 2.391 313 F HA 0.485 5.025 4.527 0.023 0.000 0.359 313 F C 0.269 176.032 175.800 -0.062 0.000 1.122 313 F CA -1.198 56.721 58.000 -0.134 0.000 1.120 313 F CB 1.001 39.874 39.000 -0.211 0.000 1.142 313 F HN 0.249 nan 8.300 nan 0.000 0.483 314 M N 3.438 123.127 119.600 0.147 0.000 2.088 314 M HA 0.435 4.928 4.480 0.021 0.000 0.346 314 M C -0.083 176.287 176.300 0.117 0.000 1.111 314 M CA -0.101 55.255 55.300 0.094 0.000 1.017 314 M CB 1.749 34.384 32.600 0.057 0.000 1.568 314 M HN 0.611 nan 8.290 nan 0.000 0.445 315 T N 1.098 115.722 114.554 0.115 0.000 3.289 315 T HA 0.438 4.801 4.350 0.021 0.000 0.370 315 T C 0.289 175.019 174.700 0.049 0.000 1.546 315 T CA -0.172 62.014 62.100 0.144 0.000 1.144 315 T CB 1.222 70.259 68.868 0.282 0.000 1.379 315 T HN 0.700 nan 8.240 nan 0.000 0.478 316 A N 2.710 125.514 122.820 -0.027 0.000 2.121 316 A HA 0.233 4.566 4.320 0.021 0.000 0.218 316 A C 1.236 178.781 177.584 -0.066 0.000 1.154 316 A CA 1.548 53.553 52.037 -0.053 0.000 0.679 316 A CB -0.420 18.533 19.000 -0.078 0.000 0.795 316 A HN 1.260 nan 8.150 nan 0.000 0.458 317 T N -1.837 112.659 114.554 -0.097 0.000 3.317 317 T HA 0.534 4.896 4.350 0.021 0.000 0.361 317 T C -3.094 171.637 174.700 0.051 0.000 1.499 317 T CA -1.928 60.131 62.100 -0.068 0.000 1.529 317 T CB 1.288 70.055 68.868 -0.170 0.000 0.997 317 T HN -0.017 nan 8.240 nan 0.000 0.624 318 P HA 0.341 nan 4.420 nan 0.000 0.273 318 P C -2.601 174.781 177.300 0.138 0.000 1.250 318 P CA -1.437 61.762 63.100 0.165 0.000 0.793 318 P CB -0.564 31.236 31.700 0.166 0.000 1.011 319 P HA 0.033 nan 4.420 nan 0.000 0.263 319 P C 0.917 178.231 177.300 0.023 0.000 1.175 319 P CA 1.660 64.807 63.100 0.079 0.000 0.761 319 P CB -0.231 31.474 31.700 0.010 0.000 0.794 320 G N 1.557 110.359 108.800 0.003 0.000 2.175 320 G HA2 -0.238 3.735 3.960 0.021 0.000 0.244 320 G HA3 -0.238 3.735 3.960 0.021 0.000 0.244 320 G C 0.390 175.286 174.900 -0.005 0.000 0.982 320 G CA -0.110 44.981 45.100 -0.015 0.000 0.641 320 G HN 0.581 nan 8.290 nan 0.000 0.527 321 S N 0.597 116.300 115.700 0.005 0.000 2.537 321 S HA 0.453 4.935 4.470 0.021 0.000 0.286 321 S C 1.403 175.987 174.600 -0.026 0.000 1.299 321 S CA 0.963 59.157 58.200 -0.010 0.000 1.067 321 S CB 1.101 64.292 63.200 -0.016 0.000 0.864 321 S HN 1.085 nan 8.310 nan 0.000 0.494 322 T N -1.655 112.878 114.554 -0.034 0.000 3.087 322 T HA 0.167 4.530 4.350 0.021 0.000 0.283 322 T C -0.323 174.342 174.700 -0.059 0.000 0.956 322 T CA -0.414 61.662 62.100 -0.040 0.000 0.894 322 T CB 0.081 68.936 68.868 -0.022 0.000 1.160 322 T HN 0.442 nan 8.240 nan 0.000 0.532 323 D N 2.925 123.285 120.400 -0.068 0.000 2.396 323 D HA 0.389 5.042 4.640 0.021 0.000 0.225 323 D C -1.864 174.327 176.300 -0.182 0.000 1.121 323 D CA -2.475 51.480 54.000 -0.075 0.000 0.853 323 D CB 1.949 42.732 40.800 -0.029 0.000 1.043 323 D HN 0.008 nan 8.370 nan 0.000 0.500 324 P HA 0.088 nan 4.420 nan 0.000 0.236 324 P C -0.248 176.537 177.300 -0.858 0.000 1.177 324 P CA 0.453 63.140 63.100 -0.688 0.000 0.773 324 P CB 0.063 31.155 31.700 -1.014 0.000 0.878 325 F N 0.690 120.537 119.950 -0.172 0.000 2.597 325 F HA 0.351 4.890 4.527 0.021 0.000 0.336 325 F C -1.963 173.761 175.800 -0.127 0.000 1.432 325 F CA -2.591 55.306 58.000 -0.172 0.000 1.120 325 F CB -0.067 38.853 39.000 -0.134 0.000 1.253 325 F HN -0.131 nan 8.300 nan 0.000 0.546 326 P HA 0.051 nan 4.420 nan 0.000 0.274 326 P C -0.329 176.946 177.300 -0.042 0.000 1.260 326 P CA -0.440 62.647 63.100 -0.022 0.000 0.793 326 P CB 0.896 32.576 31.700 -0.033 0.000 1.048 327 Q N 0.579 120.324 119.800 -0.092 0.000 2.492 327 Q HA 0.392 4.744 4.340 0.021 0.000 0.238 327 Q C -0.635 175.152 176.000 -0.355 0.000 1.045 327 Q CA -0.293 55.375 55.803 -0.226 0.000 0.934 327 Q CB 0.401 28.958 28.738 -0.301 0.000 1.276 327 Q HN 0.562 nan 8.270 nan 0.000 0.521 328 S N 0.629 116.107 115.700 -0.370 0.000 2.596 328 S HA 0.329 4.812 4.470 0.021 0.000 0.270 328 S C -0.086 174.449 174.600 -0.108 0.000 1.155 328 S CA -0.854 57.246 58.200 -0.167 0.000 0.827 328 S CB 1.141 64.326 63.200 -0.024 0.000 1.130 328 S HN 0.733 nan 8.310 nan 0.000 0.467 329 N N 1.498 120.246 118.700 0.080 0.000 2.120 329 N HA 0.013 4.766 4.740 0.021 0.000 0.188 329 N C 0.713 176.249 175.510 0.042 0.000 1.024 329 N CA 1.598 54.707 53.050 0.098 0.000 0.852 329 N CB -0.442 38.122 38.487 0.127 0.000 1.003 329 N HN 0.864 nan 8.380 nan 0.000 0.424 330 S N -0.640 115.082 115.700 0.038 0.000 2.634 330 S HA 0.649 5.132 4.470 0.021 0.000 0.296 330 S C -3.016 171.597 174.600 0.021 0.000 1.104 330 S CA -1.703 56.514 58.200 0.029 0.000 0.920 330 S CB 2.259 65.484 63.200 0.042 0.000 1.111 330 S HN -0.192 nan 8.310 nan 0.000 0.493 331 P HA 0.332 nan 4.420 nan 0.000 0.265 331 P C -1.053 176.269 177.300 0.036 0.000 1.193 331 P CA 0.088 63.198 63.100 0.016 0.000 0.765 331 P CB 0.158 31.866 31.700 0.014 0.000 0.823 332 I N 1.636 122.229 120.570 0.039 0.000 2.433 332 I HA 0.242 4.425 4.170 0.021 0.000 0.292 332 I C 0.664 176.824 176.117 0.072 0.000 1.001 332 I CA -0.721 60.622 61.300 0.071 0.000 1.119 332 I CB 1.752 39.803 38.000 0.085 0.000 1.289 332 I HN 0.269 nan 8.210 nan 0.000 0.438 333 E N 5.743 125.993 120.200 0.083 0.000 2.105 333 E HA 0.087 4.450 4.350 0.021 0.000 0.285 333 E C -1.053 175.619 176.600 0.120 0.000 1.055 333 E CA -0.545 55.895 56.400 0.067 0.000 0.843 333 E CB 0.557 30.281 29.700 0.041 0.000 1.067 333 E HN 0.400 nan 8.360 nan 0.000 0.398 334 D N 5.743 126.221 120.400 0.129 0.000 2.365 334 D HA 0.189 4.842 4.640 0.021 0.000 0.237 334 D C -0.223 176.189 176.300 0.186 0.000 1.190 334 D CA 0.061 54.223 54.000 0.270 0.000 0.867 334 D CB 0.529 41.450 40.800 0.202 0.000 1.050 334 D HN 0.438 nan 8.370 nan 0.000 0.491 335 I N 1.851 122.480 120.570 0.099 0.000 2.354 335 I HA 0.133 4.316 4.170 0.021 0.000 0.286 335 I C 0.558 176.399 176.117 -0.459 0.000 1.007 335 I CA -0.588 60.613 61.300 -0.165 0.000 1.167 335 I CB 1.574 39.423 38.000 -0.252 0.000 1.320 335 I HN 0.105 nan 8.210 nan 0.000 0.458 336 E N 8.673 128.510 120.200 -0.606 0.000 2.115 336 E HA 0.504 4.867 4.350 0.021 0.000 0.282 336 E C -0.709 175.530 176.600 -0.602 0.000 0.987 336 E CA -0.561 55.227 56.400 -1.020 0.000 0.797 336 E CB 0.892 30.063 29.700 -0.882 0.000 1.086 336 E HN 0.679 nan 8.360 nan 0.000 0.397 337 R N 2.454 122.615 120.500 -0.565 0.000 2.728 337 R HA 0.260 4.613 4.340 0.021 0.000 0.274 337 R C -1.062 175.112 176.300 -0.211 0.000 1.030 337 R CA -0.978 54.900 56.100 -0.371 0.000 0.876 337 R CB 0.678 30.691 30.300 -0.477 0.000 1.259 337 R HN 0.376 nan 8.270 nan 0.000 0.468 338 E N 1.453 121.623 120.200 -0.050 0.000 2.414 338 E HA 0.163 4.526 4.350 0.021 0.000 0.263 338 E C -0.806 175.962 176.600 0.280 0.000 1.000 338 E CA -0.065 56.406 56.400 0.119 0.000 0.914 338 E CB 0.601 30.416 29.700 0.192 0.000 0.948 338 E HN 0.368 nan 8.360 nan 0.000 0.444 339 I N 6.487 127.147 120.570 0.150 0.000 2.498 339 I HA 0.290 4.473 4.170 0.021 0.000 0.290 339 I C -2.098 173.943 176.117 -0.126 0.000 1.032 339 I CA -2.479 58.829 61.300 0.013 0.000 1.073 339 I CB 1.942 39.918 38.000 -0.040 0.000 1.251 339 I HN 0.479 nan 8.210 nan 0.000 0.426 340 P HA 0.097 nan 4.420 nan 0.000 0.268 340 P C -0.173 177.119 177.300 -0.014 0.000 1.204 340 P CA 0.081 62.912 63.100 -0.449 0.000 0.768 340 P CB 0.942 32.091 31.700 -0.919 0.000 0.842 341 E N 1.825 122.046 120.200 0.034 0.000 2.318 341 E HA -0.039 4.324 4.350 0.021 0.000 0.193 341 E C 0.976 177.612 176.600 0.060 0.000 0.998 341 E CA 0.538 56.985 56.400 0.078 0.000 0.859 341 E CB 0.205 29.946 29.700 0.068 0.000 0.812 341 E HN 0.544 nan 8.360 nan 0.000 0.492 342 R N -0.780 119.766 120.500 0.076 0.000 3.015 342 R HA 0.438 4.791 4.340 0.021 0.000 0.258 342 R C -0.504 175.892 176.300 0.160 0.000 1.172 342 R CA -0.858 55.282 56.100 0.065 0.000 1.003 342 R CB 0.325 30.649 30.300 0.041 0.000 1.326 342 R HN -0.246 nan 8.270 nan 0.000 0.449 343 S N 0.719 116.449 115.700 0.051 0.000 2.558 343 S HA 0.054 4.537 4.470 0.021 0.000 0.293 343 S C -0.690 173.990 174.600 0.133 0.000 1.292 343 S CA 0.212 58.392 58.200 -0.034 0.000 1.063 343 S CB -0.257 62.867 63.200 -0.126 0.000 0.831 343 S HN 0.433 nan 8.310 nan 0.000 0.499 344 W N 2.620 123.885 121.300 -0.058 0.000 2.992 344 W HA 0.709 5.352 4.660 -0.028 0.000 0.342 344 W C -0.075 176.464 176.519 0.033 0.000 1.176 344 W CA -0.941 56.413 57.345 0.015 0.000 1.118 344 W CB 0.737 30.216 29.460 0.032 0.000 1.457 344 W HN 0.419 nan 8.180 nan 0.000 0.573 345 N N -0.318 118.524 118.700 0.237 0.000 2.218 345 N HA 0.090 4.842 4.740 0.021 0.000 0.224 345 N C -0.536 175.105 175.510 0.219 0.000 1.248 345 N CA 0.579 53.687 53.050 0.097 0.000 0.875 345 N CB 1.246 39.763 38.487 0.050 0.000 1.165 345 N HN 0.597 nan 8.380 nan 0.000 0.485 346 T N -3.519 111.239 114.554 0.341 0.000 2.853 346 T HA 0.574 4.937 4.350 0.021 0.000 0.311 346 T C 0.623 175.442 174.700 0.198 0.000 1.307 346 T CA -0.125 62.118 62.100 0.238 0.000 1.019 346 T CB 2.424 71.364 68.868 0.120 0.000 1.264 346 T HN 0.144 nan 8.240 nan 0.000 0.497 347 G N 0.218 109.032 108.800 0.024 0.000 2.157 347 G HA2 -0.171 3.802 3.960 0.021 0.000 0.239 347 G HA3 -0.171 3.802 3.960 0.021 0.000 0.239 347 G C -0.093 174.437 174.900 -0.616 0.000 0.982 347 G CA -0.022 44.911 45.100 -0.280 0.000 0.650 347 G HN 0.795 nan 8.290 nan 0.000 0.527 348 F N 0.938 120.845 119.950 -0.072 0.000 2.619 348 F HA 0.348 4.899 4.527 0.042 0.000 0.382 348 F C 0.961 176.521 175.800 -0.400 0.000 1.466 348 F CA -0.745 57.012 58.000 -0.404 0.000 1.137 348 F CB 0.772 39.249 39.000 -0.871 0.000 1.205 348 F HN -0.082 nan 8.300 nan 0.000 0.525 349 D N 0.802 121.208 120.400 0.009 0.000 2.178 349 D HA -0.193 4.460 4.640 0.021 0.000 0.201 349 D C 2.237 178.590 176.300 0.089 0.000 0.980 349 D CA 1.285 55.336 54.000 0.085 0.000 0.842 349 D CB -0.187 40.685 40.800 0.122 0.000 0.948 349 D HN 0.577 nan 8.370 nan 0.000 0.472 350 W N 1.149 122.516 121.300 0.112 0.000 2.392 350 W HA -0.090 4.584 4.660 0.024 0.000 0.279 350 W C 1.582 178.189 176.519 0.145 0.000 1.225 350 W CA 0.308 57.715 57.345 0.102 0.000 1.233 350 W CB -1.086 28.393 29.460 0.033 0.000 1.122 350 W HN -0.014 nan 8.180 nan 0.000 0.561 351 I N 2.144 122.382 120.570 -0.552 0.000 2.179 351 I HA -0.272 3.911 4.170 0.021 0.000 0.242 351 I C 2.607 178.861 176.117 0.229 0.000 1.088 351 I CA 2.631 63.706 61.300 -0.376 0.000 1.357 351 I CB -0.911 36.681 38.000 -0.679 0.000 1.051 351 I HN -0.015 nan 8.210 nan 0.000 0.409 352 T N -3.535 111.145 114.554 0.210 0.000 3.037 352 T HA 0.054 4.417 4.350 0.021 0.000 0.252 352 T C 1.293 176.156 174.700 0.271 0.000 1.073 352 T CA 0.231 62.511 62.100 0.299 0.000 1.091 352 T CB -0.090 68.915 68.868 0.229 0.000 0.935 352 T HN 0.123 nan 8.240 nan 0.000 0.488 353 D N 0.373 120.917 120.400 0.241 0.000 2.347 353 D HA 0.102 4.755 4.640 0.021 0.000 0.213 353 D C 0.199 176.635 176.300 0.227 0.000 0.985 353 D CA 0.050 54.172 54.000 0.203 0.000 0.879 353 D CB -0.232 40.676 40.800 0.180 0.000 0.919 353 D HN 0.464 nan 8.370 nan 0.000 0.526 354 Y N 1.691 122.091 120.300 0.166 0.000 2.597 354 Y HA -0.025 4.539 4.550 0.023 0.000 0.336 354 Y C 1.455 177.403 175.900 0.080 0.000 1.216 354 Y CA 0.426 58.603 58.100 0.129 0.000 1.463 354 Y CB 0.911 39.460 38.460 0.149 0.000 1.303 354 Y HN -0.276 nan 8.280 nan 0.000 0.576 355 Q N 3.428 122.861 119.800 -0.613 0.000 2.391 355 Q HA 0.263 4.616 4.340 0.021 0.000 0.211 355 Q C 0.723 176.445 176.000 -0.464 0.000 0.908 355 Q CA 0.669 56.237 55.803 -0.391 0.000 0.920 355 Q CB 0.285 28.852 28.738 -0.284 0.000 1.056 355 Q HN 0.927 nan 8.270 nan 0.000 0.523 356 G N -0.408 107.868 108.800 -0.873 0.000 2.606 356 G HA2 0.333 4.306 3.960 0.021 0.000 0.262 356 G HA3 0.333 4.306 3.960 0.021 0.000 0.262 356 G C -0.825 173.980 174.900 -0.158 0.000 1.394 356 G CA -0.637 44.204 45.100 -0.432 0.000 1.044 356 G HN 0.057 nan 8.290 nan 0.000 0.553 357 K N -0.226 120.123 120.400 -0.085 0.000 2.130 357 K HA 0.542 4.875 4.320 0.021 0.000 0.268 357 K C -0.888 175.731 176.600 0.032 0.000 0.983 357 K CA -0.197 55.993 56.287 -0.163 0.000 0.893 357 K CB 1.717 33.916 32.500 -0.503 0.000 1.066 357 K HN 0.332 nan 8.250 nan 0.000 0.450 358 T N 1.063 115.578 114.554 -0.065 0.000 2.876 358 T HA 0.319 4.682 4.350 0.021 0.000 0.289 358 T C -0.806 173.939 174.700 0.076 0.000 1.014 358 T CA -0.672 61.370 62.100 -0.096 0.000 0.986 358 T CB 1.691 70.275 68.868 -0.475 0.000 1.021 358 T HN 0.168 nan 8.240 nan 0.000 0.458 359 V N 3.353 123.303 119.914 0.060 0.000 2.384 359 V HA 0.444 4.577 4.120 0.021 0.000 0.287 359 V C -0.989 175.191 176.094 0.143 0.000 1.020 359 V CA -0.929 61.346 62.300 -0.040 0.000 0.850 359 V CB 1.378 33.035 31.823 -0.277 0.000 0.987 359 V HN 0.800 nan 8.190 nan 0.000 0.436 360 W N 6.796 128.069 121.300 -0.045 0.000 2.318 360 W HA 0.568 5.245 4.660 0.029 0.000 0.315 360 W C -1.332 175.168 176.519 -0.031 0.000 1.033 360 W CA -2.160 55.230 57.345 0.074 0.000 1.275 360 W CB 1.334 30.889 29.460 0.158 0.000 1.250 360 W HN 0.426 nan 8.180 nan 0.000 0.421 361 F N 5.952 126.201 119.950 0.500 0.000 2.421 361 F HA 0.249 4.786 4.527 0.017 0.000 0.358 361 F C 0.863 176.888 175.800 0.374 0.000 1.115 361 F CA -0.183 58.018 58.000 0.336 0.000 1.160 361 F CB 0.588 39.728 39.000 0.233 0.000 1.123 361 F HN 0.081 nan 8.300 nan 0.000 0.508 362 V N 2.822 122.928 119.914 0.321 0.000 2.881 362 V HA 0.542 4.675 4.120 0.021 0.000 0.316 362 V C -2.033 174.160 176.094 0.166 0.000 1.070 362 V CA -1.850 60.568 62.300 0.196 0.000 0.976 362 V CB 1.709 33.527 31.823 -0.007 0.000 1.038 362 V HN 0.458 nan 8.190 nan 0.000 0.446 363 P HA 0.058 nan 4.420 nan 0.000 0.224 363 P C 0.474 177.808 177.300 0.057 0.000 1.157 363 P CA 1.170 64.326 63.100 0.094 0.000 0.799 363 P CB 0.317 32.062 31.700 0.073 0.000 0.809 364 S N -2.354 113.367 115.700 0.035 0.000 2.638 364 S HA 0.424 4.906 4.470 0.021 0.000 0.274 364 S C 0.891 175.491 174.600 0.000 0.000 1.157 364 S CA -0.813 57.395 58.200 0.014 0.000 0.826 364 S CB 0.558 63.758 63.200 0.001 0.000 1.139 364 S HN -0.177 nan 8.310 nan 0.000 0.474 365 I N 1.099 121.668 120.570 -0.002 0.000 2.226 365 I HA -0.160 4.023 4.170 0.021 0.000 0.245 365 I C 2.498 178.601 176.117 -0.024 0.000 1.100 365 I CA 1.244 62.539 61.300 -0.010 0.000 1.374 365 I CB -0.435 37.566 38.000 0.001 0.000 1.057 365 I HN 0.709 nan 8.210 nan 0.000 0.413 366 K N 1.074 121.463 120.400 -0.017 0.000 2.009 366 K HA -0.167 4.166 4.320 0.021 0.000 0.210 366 K C 2.314 178.889 176.600 -0.041 0.000 1.049 366 K CA 1.657 57.931 56.287 -0.022 0.000 0.929 366 K CB -0.353 32.142 32.500 -0.008 0.000 0.714 366 K HN 0.296 nan 8.250 nan 0.000 0.440 367 A N 1.061 123.859 122.820 -0.038 0.000 1.917 367 A HA -0.164 4.169 4.320 0.021 0.000 0.219 367 A C 2.401 179.912 177.584 -0.120 0.000 1.182 367 A CA 2.184 54.187 52.037 -0.058 0.000 0.633 367 A CB -1.340 17.643 19.000 -0.027 0.000 0.819 367 A HN 0.478 nan 8.150 nan 0.000 0.448 368 G N -0.354 108.377 108.800 -0.114 0.000 2.402 368 G HA2 -0.239 3.733 3.960 0.021 0.000 0.216 368 G HA3 -0.239 3.733 3.960 0.021 0.000 0.216 368 G C 1.405 176.211 174.900 -0.157 0.000 1.162 368 G CA 0.990 45.992 45.100 -0.164 0.000 0.777 368 G HN 0.530 nan 8.290 nan 0.000 0.539 369 N N 1.165 119.802 118.700 -0.105 0.000 2.069 369 N HA -0.110 4.643 4.740 0.021 0.000 0.191 369 N C 1.812 177.250 175.510 -0.120 0.000 1.031 369 N CA 1.297 54.290 53.050 -0.094 0.000 0.852 369 N CB -0.465 37.986 38.487 -0.060 0.000 1.018 369 N HN 0.173 nan 8.380 nan 0.000 0.423 370 D N 0.803 121.133 120.400 -0.117 0.000 2.103 370 D HA -0.103 4.550 4.640 0.021 0.000 0.190 370 D C 2.006 178.192 176.300 -0.189 0.000 0.997 370 D CA 0.640 54.564 54.000 -0.127 0.000 0.833 370 D CB -0.128 40.617 40.800 -0.092 0.000 0.961 370 D HN 0.067 nan 8.370 nan 0.000 0.447 371 I N 0.994 121.418 120.570 -0.243 0.000 2.179 371 I HA -0.218 3.965 4.170 0.021 0.000 0.242 371 I C 2.522 178.428 176.117 -0.353 0.000 1.088 371 I CA 1.016 62.104 61.300 -0.353 0.000 1.357 371 I CB -1.424 36.166 38.000 -0.683 0.000 1.051 371 I HN -0.055 nan 8.210 nan 0.000 0.409 372 A N 1.022 123.668 122.820 -0.291 0.000 1.933 372 A HA -0.199 4.133 4.320 0.021 0.000 0.218 372 A C 2.062 179.525 177.584 -0.201 0.000 1.175 372 A CA 1.685 53.589 52.037 -0.223 0.000 0.628 372 A CB -0.626 18.282 19.000 -0.154 0.000 0.814 372 A HN 0.437 nan 8.150 nan 0.000 0.444 373 N N -0.604 117.980 118.700 -0.194 0.000 2.270 373 N HA -0.121 4.632 4.740 0.021 0.000 0.181 373 N C 1.732 177.097 175.510 -0.242 0.000 1.016 373 N CA 1.295 54.239 53.050 -0.178 0.000 0.870 373 N CB -0.792 37.609 38.487 -0.143 0.000 0.979 373 N HN 0.585 nan 8.380 nan 0.000 0.431 374 C N 0.737 119.833 119.300 -0.340 0.000 2.446 374 C HA 0.102 4.574 4.460 0.021 0.000 0.277 374 C C 2.627 177.296 174.990 -0.535 0.000 1.275 374 C CA 0.222 58.925 59.018 -0.524 0.000 1.727 374 C CB -1.123 26.131 27.740 -0.811 0.000 2.010 374 C HN 0.351 nan 8.230 nan 0.000 0.486 375 L N 0.197 121.156 121.223 -0.441 0.000 2.141 375 L HA -0.048 4.305 4.340 0.021 0.000 0.209 375 L C 2.978 179.718 176.870 -0.217 0.000 1.094 375 L CA 1.312 55.942 54.840 -0.351 0.000 0.763 375 L CB -0.608 41.196 42.059 -0.425 0.000 0.908 375 L HN 0.296 nan 8.230 nan 0.000 0.437 376 R N -0.087 120.305 120.500 -0.180 0.000 2.148 376 R HA -0.103 4.250 4.340 0.021 0.000 0.223 376 R C 2.156 178.397 176.300 -0.099 0.000 1.088 376 R CA 0.818 56.856 56.100 -0.103 0.000 0.985 376 R CB -0.066 30.182 30.300 -0.086 0.000 0.880 376 R HN 0.310 nan 8.270 nan 0.000 0.451 377 K N 0.081 120.395 120.400 -0.143 0.000 2.288 377 K HA -0.007 4.326 4.320 0.021 0.000 0.201 377 K C 1.474 178.010 176.600 -0.107 0.000 1.048 377 K CA 1.119 57.331 56.287 -0.125 0.000 0.956 377 K CB 0.255 32.660 32.500 -0.160 0.000 0.746 377 K HN 0.048 nan 8.250 nan 0.000 0.461 378 S N -0.524 115.104 115.700 -0.121 0.000 2.593 378 S HA 0.109 4.592 4.470 0.021 0.000 0.217 378 S C 1.103 175.689 174.600 -0.023 0.000 0.966 378 S CA 0.466 58.622 58.200 -0.074 0.000 0.914 378 S CB 0.770 63.921 63.200 -0.083 0.000 0.776 378 S HN 0.535 nan 8.310 nan 0.000 0.523 379 G N 1.628 110.415 108.800 -0.021 0.000 2.157 379 G HA2 -0.205 3.767 3.960 0.021 0.000 0.239 379 G HA3 -0.205 3.767 3.960 0.021 0.000 0.239 379 G C -0.148 174.780 174.900 0.045 0.000 0.982 379 G CA -0.460 44.647 45.100 0.011 0.000 0.650 379 G HN 0.323 nan 8.290 nan 0.000 0.527 380 K N 0.769 121.199 120.400 0.049 0.000 2.298 380 K HA 0.387 4.719 4.320 0.021 0.000 0.280 380 K C 0.745 177.420 176.600 0.126 0.000 1.032 380 K CA -0.331 56.033 56.287 0.128 0.000 0.958 380 K CB 0.808 33.382 32.500 0.124 0.000 0.978 380 K HN 0.403 nan 8.250 nan 0.000 0.472 381 R N 1.156 121.770 120.500 0.191 0.000 2.234 381 R HA 0.315 4.667 4.340 0.021 0.000 0.324 381 R C -0.357 176.101 176.300 0.264 0.000 1.054 381 R CA -0.476 55.737 56.100 0.188 0.000 0.912 381 R CB 0.769 31.184 30.300 0.191 0.000 1.030 381 R HN 0.197 nan 8.270 nan 0.000 0.455 382 V N 5.551 125.566 119.914 0.169 0.000 2.588 382 V HA 0.439 4.571 4.120 0.021 0.000 0.304 382 V C -0.109 176.022 176.094 0.061 0.000 1.042 382 V CA -0.758 61.631 62.300 0.149 0.000 0.877 382 V CB 2.034 33.892 31.823 0.059 0.000 0.996 382 V HN 0.626 nan 8.190 nan 0.000 0.425 383 I N 3.825 124.393 120.570 -0.004 0.000 2.404 383 I HA 0.455 4.638 4.170 0.021 0.000 0.293 383 I C -0.108 175.951 176.117 -0.097 0.000 0.992 383 I CA -0.421 60.822 61.300 -0.095 0.000 1.149 383 I CB 1.809 39.666 38.000 -0.238 0.000 1.315 383 I HN 0.586 nan 8.210 nan 0.000 0.446 384 Q N 6.056 125.816 119.800 -0.066 0.000 2.256 384 Q HA 0.668 5.021 4.340 0.021 0.000 0.257 384 Q C -1.309 174.679 176.000 -0.020 0.000 0.936 384 Q CA -0.511 55.261 55.803 -0.051 0.000 0.903 384 Q CB 2.290 31.003 28.738 -0.041 0.000 1.263 384 Q HN 0.503 nan 8.270 nan 0.000 0.440 385 L N 1.793 123.021 121.223 0.008 0.000 2.381 385 L HA 0.643 4.995 4.340 0.021 0.000 0.274 385 L C -0.365 176.572 176.870 0.111 0.000 0.988 385 L CA -0.564 54.340 54.840 0.106 0.000 0.824 385 L CB 1.785 43.968 42.059 0.207 0.000 1.263 385 L HN 0.709 nan 8.230 nan 0.000 0.410 386 S N 1.750 117.533 115.700 0.138 0.000 2.732 386 S HA 0.514 4.997 4.470 0.021 0.000 0.293 386 S C 0.616 175.292 174.600 0.126 0.000 1.159 386 S CA -0.927 57.336 58.200 0.105 0.000 0.847 386 S CB 2.128 65.366 63.200 0.063 0.000 1.169 386 S HN 0.617 nan 8.310 nan 0.000 0.501 387 R N 0.417 120.956 120.500 0.065 0.000 2.117 387 R HA -0.005 4.348 4.340 0.021 0.000 0.243 387 R C 1.980 178.335 176.300 0.092 0.000 1.143 387 R CA 1.566 57.694 56.100 0.046 0.000 0.968 387 R CB -0.247 30.077 30.300 0.040 0.000 0.863 387 R HN 0.569 nan 8.270 nan 0.000 0.444 388 K N -0.511 119.941 120.400 0.087 0.000 2.305 388 K HA -0.031 4.302 4.320 0.021 0.000 0.199 388 K C 1.406 178.064 176.600 0.097 0.000 1.047 388 K CA 1.492 57.829 56.287 0.083 0.000 0.976 388 K CB 0.472 33.011 32.500 0.065 0.000 0.765 388 K HN 0.294 nan 8.250 nan 0.000 0.474 389 T N -2.608 112.014 114.554 0.114 0.000 3.054 389 T HA 0.043 4.406 4.350 0.021 0.000 0.255 389 T C 1.397 176.175 174.700 0.130 0.000 1.035 389 T CA -0.398 61.760 62.100 0.097 0.000 0.941 389 T CB -0.226 68.681 68.868 0.065 0.000 1.026 389 T HN -0.011 nan 8.240 nan 0.000 0.533 390 F N 3.394 123.355 119.950 0.018 0.000 2.065 390 F HA -0.106 4.432 4.527 0.019 0.000 0.298 390 F C 1.695 177.523 175.800 0.046 0.000 1.112 390 F CA 1.824 59.835 58.000 0.018 0.000 1.212 390 F CB -0.360 38.618 39.000 -0.037 0.000 0.975 390 F HN 0.091 nan 8.300 nan 0.000 0.476 391 D N -0.825 119.668 120.400 0.155 0.000 2.263 391 D HA -0.133 4.520 4.640 0.021 0.000 0.208 391 D C 2.209 178.507 176.300 -0.004 0.000 0.971 391 D CA 1.865 55.904 54.000 0.065 0.000 0.867 391 D CB -0.368 40.488 40.800 0.094 0.000 0.929 391 D HN 0.491 nan 8.370 nan 0.000 0.492 392 T N -2.899 111.652 114.554 -0.004 0.000 3.023 392 T HA 0.102 4.465 4.350 0.021 0.000 0.249 392 T C 1.598 176.268 174.700 -0.051 0.000 1.050 392 T CA 0.011 62.099 62.100 -0.020 0.000 1.088 392 T CB 0.444 69.313 68.868 0.002 0.000 0.946 392 T HN -0.129 nan 8.240 nan 0.000 0.480 393 E N 0.502 120.665 120.200 -0.062 0.000 2.166 393 E HA 0.107 4.470 4.350 0.021 0.000 0.192 393 E C 1.725 178.240 176.600 -0.142 0.000 0.967 393 E CA 0.453 56.804 56.400 -0.082 0.000 0.840 393 E CB -0.451 29.222 29.700 -0.046 0.000 0.795 393 E HN 0.564 nan 8.360 nan 0.000 0.470 394 Y N 2.655 122.710 120.300 -0.407 0.000 2.114 394 Y HA -0.159 4.403 4.550 0.020 0.000 0.282 394 Y C -0.934 174.773 175.900 -0.322 0.000 1.165 394 Y CA 1.811 59.589 58.100 -0.536 0.000 1.148 394 Y CB -1.319 36.450 38.460 -1.151 0.000 0.972 394 Y HN 0.044 nan 8.280 nan 0.000 0.504 395 P HA -0.188 nan 4.420 nan 0.000 0.217 395 P C 1.052 178.193 177.300 -0.264 0.000 1.148 395 P CA 2.379 65.265 63.100 -0.358 0.000 0.828 395 P CB -0.122 31.469 31.700 -0.181 0.000 0.783 396 K N -0.923 119.356 120.400 -0.201 0.000 2.211 396 K HA -0.068 4.265 4.320 0.021 0.000 0.203 396 K C 1.951 178.477 176.600 -0.124 0.000 1.050 396 K CA 1.817 58.031 56.287 -0.122 0.000 0.945 396 K CB -0.884 31.559 32.500 -0.096 0.000 0.732 396 K HN 0.321 nan 8.250 nan 0.000 0.451 397 T N -0.893 113.499 114.554 -0.269 0.000 3.035 397 T HA -0.030 4.333 4.350 0.021 0.000 0.268 397 T C 1.664 176.450 174.700 0.144 0.000 1.109 397 T CA 0.729 62.634 62.100 -0.324 0.000 1.119 397 T CB 0.011 68.655 68.868 -0.374 0.000 0.900 397 T HN 0.085 nan 8.240 nan 0.000 0.503 398 K N 0.255 120.623 120.400 -0.053 0.000 2.442 398 K HA 0.211 4.544 4.320 0.021 0.000 0.198 398 K C 0.543 177.208 176.600 0.109 0.000 1.042 398 K CA 0.204 56.487 56.287 -0.006 0.000 0.958 398 K CB -0.309 32.099 32.500 -0.152 0.000 0.766 398 K HN 0.446 nan 8.250 nan 0.000 0.474 399 L N -0.530 120.799 121.223 0.176 0.000 2.490 399 L HA 0.076 4.429 4.340 0.021 0.000 0.245 399 L C 1.536 178.528 176.870 0.202 0.000 1.185 399 L CA -0.165 54.776 54.840 0.168 0.000 0.813 399 L CB 0.597 42.744 42.059 0.147 0.000 1.233 399 L HN 0.021 nan 8.230 nan 0.000 0.489 400 T N -5.435 109.141 114.554 0.037 0.000 3.105 400 T HA 0.057 4.420 4.350 0.021 0.000 0.253 400 T C 0.568 175.159 174.700 -0.182 0.000 1.047 400 T CA -0.103 61.900 62.100 -0.161 0.000 0.944 400 T CB -0.349 68.443 68.868 -0.127 0.000 1.016 400 T HN 0.543 nan 8.240 nan 0.000 0.544 401 D N 1.965 122.389 120.400 0.039 0.000 2.519 401 D HA 0.150 4.803 4.640 0.021 0.000 0.238 401 D C -0.070 176.354 176.300 0.207 0.000 1.192 401 D CA -0.538 53.516 54.000 0.089 0.000 0.835 401 D CB 0.039 40.908 40.800 0.115 0.000 0.975 401 D HN 0.612 nan 8.370 nan 0.000 0.490 402 W N -0.781 120.539 121.300 0.033 0.000 3.118 402 W HA 0.387 5.059 4.660 0.020 0.000 0.328 402 W C -0.808 175.749 176.519 0.062 0.000 1.239 402 W CA -0.735 56.642 57.345 0.054 0.000 1.176 402 W CB 0.602 30.093 29.460 0.052 0.000 1.433 402 W HN -0.298 nan 8.180 nan 0.000 0.562 403 D N 0.281 120.924 120.400 0.405 0.000 2.626 403 D HA 0.187 4.840 4.640 0.021 0.000 0.274 403 D C -0.433 176.075 176.300 0.346 0.000 1.045 403 D CA 0.833 54.978 54.000 0.242 0.000 0.925 403 D CB 0.988 41.991 40.800 0.338 0.000 1.260 403 D HN 0.042 nan 8.370 nan 0.000 0.490 404 F N 0.943 121.191 119.950 0.497 0.000 2.540 404 F HA 0.383 4.928 4.527 0.030 0.000 0.317 404 F C -0.164 175.772 175.800 0.226 0.000 1.104 404 F CA -1.003 57.238 58.000 0.402 0.000 0.913 404 F CB 2.542 41.704 39.000 0.271 0.000 1.170 404 F HN -0.416 nan 8.300 nan 0.000 0.450 405 V N 4.267 124.268 119.914 0.145 0.000 2.394 405 V HA 0.389 4.522 4.120 0.021 0.000 0.282 405 V C -0.555 175.519 176.094 -0.034 0.000 1.031 405 V CA -0.724 61.462 62.300 -0.189 0.000 0.881 405 V CB 1.588 33.034 31.823 -0.629 0.000 0.982 405 V HN 0.468 nan 8.190 nan 0.000 0.451 406 V N 4.602 124.485 119.914 -0.053 0.000 2.313 406 V HA 0.484 4.617 4.120 0.021 0.000 0.278 406 V C 0.205 176.227 176.094 -0.121 0.000 1.017 406 V CA -0.128 62.127 62.300 -0.075 0.000 0.823 406 V CB 1.407 33.147 31.823 -0.138 0.000 1.010 406 V HN 0.933 nan 8.190 nan 0.000 0.443 407 T N 3.194 117.643 114.554 -0.175 0.000 2.893 407 T HA 0.606 4.969 4.350 0.021 0.000 0.291 407 T C 0.350 175.001 174.700 -0.082 0.000 1.028 407 T CA 0.037 62.037 62.100 -0.167 0.000 0.995 407 T CB 1.760 70.453 68.868 -0.292 0.000 1.051 407 T HN 0.840 nan 8.240 nan 0.000 0.470 408 T N 0.867 115.435 114.554 0.023 0.000 2.753 408 T HA 0.219 4.582 4.350 0.021 0.000 0.309 408 T C 1.233 176.071 174.700 0.229 0.000 1.043 408 T CA 0.140 62.311 62.100 0.119 0.000 0.964 408 T CB 0.170 69.089 68.868 0.086 0.000 1.206 408 T HN 0.717 nan 8.240 nan 0.000 0.528 409 D N -0.508 120.044 120.400 0.254 0.000 2.378 409 D HA -0.102 4.551 4.640 0.021 0.000 0.222 409 D C 1.757 178.160 176.300 0.172 0.000 0.980 409 D CA 0.123 54.300 54.000 0.296 0.000 0.907 409 D CB -0.423 40.489 40.800 0.187 0.000 0.899 409 D HN 0.386 nan 8.370 nan 0.000 0.527 410 I N 1.265 121.860 120.570 0.042 0.000 2.423 410 I HA -0.217 3.966 4.170 0.021 0.000 0.254 410 I C 1.713 177.631 176.117 -0.332 0.000 1.151 410 I CA 0.975 62.137 61.300 -0.229 0.000 1.421 410 I CB -0.351 37.432 38.000 -0.360 0.000 1.079 410 I HN -0.154 nan 8.210 nan 0.000 0.431 411 S N -0.047 115.669 115.700 0.027 0.000 2.561 411 S HA -0.058 4.425 4.470 0.021 0.000 0.225 411 S C 1.640 176.426 174.600 0.310 0.000 0.977 411 S CA 0.396 58.731 58.200 0.224 0.000 0.926 411 S CB -0.366 63.092 63.200 0.431 0.000 0.769 411 S HN 0.549 nan 8.310 nan 0.000 0.533 412 E N 0.416 120.764 120.200 0.248 0.000 2.338 412 E HA 0.000 4.363 4.350 0.021 0.000 0.197 412 E C -0.079 176.586 176.600 0.108 0.000 1.007 412 E CA 0.620 57.115 56.400 0.158 0.000 0.849 412 E CB -0.049 29.712 29.700 0.102 0.000 0.774 412 E HN 0.322 nan 8.360 nan 0.000 0.506 413 M N 0.097 119.614 119.600 -0.139 0.000 3.117 413 M HA 0.215 4.708 4.480 0.021 0.000 0.292 413 M C 0.489 176.651 176.300 -0.230 0.000 1.357 413 M CA -0.047 55.066 55.300 -0.311 0.000 1.463 413 M CB 0.655 32.753 32.600 -0.836 0.000 1.105 413 M HN 0.120 nan 8.290 nan 0.000 0.553 414 G N 1.167 109.932 108.800 -0.058 0.000 2.155 414 G HA2 -0.204 3.769 3.960 0.021 0.000 0.257 414 G HA3 -0.204 3.769 3.960 0.021 0.000 0.257 414 G C 0.331 175.177 174.900 -0.089 0.000 0.983 414 G CA 0.183 45.251 45.100 -0.053 0.000 0.676 414 G HN 0.963 nan 8.290 nan 0.000 0.528 415 A N 0.110 122.861 122.820 -0.115 0.000 2.491 415 A HA 0.526 4.859 4.320 0.021 0.000 0.261 415 A C 0.485 177.895 177.584 -0.289 0.000 1.101 415 A CA -0.097 51.781 52.037 -0.266 0.000 0.772 415 A CB 0.205 19.065 19.000 -0.234 0.000 1.043 415 A HN 0.344 nan 8.150 nan 0.000 0.501 416 N N 2.017 120.587 118.700 -0.218 0.000 2.426 416 N HA 0.510 5.263 4.740 0.021 0.000 0.257 416 N C -1.479 173.876 175.510 -0.257 0.000 1.002 416 N CA 0.290 53.260 53.050 -0.133 0.000 0.942 416 N CB 0.831 39.321 38.487 0.006 0.000 1.112 416 N HN 0.473 nan 8.380 nan 0.000 0.499 417 F N 0.639 120.729 119.950 0.234 0.000 2.522 417 F HA 0.457 4.999 4.527 0.025 0.000 0.324 417 F C 1.069 177.004 175.800 0.224 0.000 1.077 417 F CA -0.924 57.228 58.000 0.254 0.000 0.944 417 F CB 1.529 40.704 39.000 0.291 0.000 1.175 417 F HN 0.049 nan 8.300 nan 0.000 0.468 418 R N 1.926 122.688 120.500 0.436 0.000 2.825 418 R HA 0.696 5.049 4.340 0.021 0.000 0.261 418 R C -0.728 175.707 176.300 0.226 0.000 1.341 418 R CA -0.323 55.934 56.100 0.261 0.000 1.353 418 R CB 0.384 30.778 30.300 0.156 0.000 1.191 418 R HN 0.692 nan 8.270 nan 0.000 0.590 419 A N -0.136 122.836 122.820 0.253 0.000 2.485 419 A HA 0.697 5.030 4.320 0.021 0.000 0.292 419 A C 0.692 178.377 177.584 0.169 0.000 1.147 419 A CA -0.583 51.574 52.037 0.200 0.000 0.750 419 A CB 1.633 20.809 19.000 0.294 0.000 1.331 419 A HN 0.532 nan 8.150 nan 0.000 0.419 420 G N -0.902 108.002 108.800 0.174 0.000 2.784 420 G HA2 0.381 4.353 3.960 0.021 0.000 0.208 420 G HA3 0.381 4.353 3.960 0.021 0.000 0.208 420 G C 0.560 175.584 174.900 0.206 0.000 1.120 420 G CA 0.270 45.497 45.100 0.212 0.000 0.774 420 G HN 0.756 nan 8.290 nan 0.000 0.528 421 R N -0.174 120.411 120.500 0.141 0.000 2.604 421 R HA 0.572 4.925 4.340 0.021 0.000 0.281 421 R C -1.973 174.364 176.300 0.062 0.000 1.020 421 R CA -0.382 55.716 56.100 -0.004 0.000 0.899 421 R CB 2.398 32.452 30.300 -0.409 0.000 1.205 421 R HN -0.084 nan 8.270 nan 0.000 0.450 422 V N 5.811 125.802 119.914 0.129 0.000 2.459 422 V HA 0.472 4.604 4.120 0.021 0.000 0.295 422 V C -0.059 176.077 176.094 0.071 0.000 1.029 422 V CA -0.655 61.770 62.300 0.209 0.000 0.874 422 V CB 1.770 33.849 31.823 0.426 0.000 0.985 422 V HN 0.648 nan 8.190 nan 0.000 0.438 423 I N 4.061 124.632 120.570 0.002 0.000 2.354 423 I HA 0.484 4.667 4.170 0.021 0.000 0.292 423 I C -0.808 175.236 176.117 -0.121 0.000 0.989 423 I CA -0.093 61.060 61.300 -0.245 0.000 1.188 423 I CB 1.649 39.220 38.000 -0.714 0.000 1.342 423 I HN 0.553 nan 8.210 nan 0.000 0.457 424 D N 8.497 128.829 120.400 -0.114 0.000 2.328 424 D HA 0.236 4.889 4.640 0.021 0.000 0.243 424 D C -2.148 174.189 176.300 0.062 0.000 1.324 424 D CA -1.619 52.431 54.000 0.084 0.000 0.966 424 D CB 1.872 42.775 40.800 0.171 0.000 1.324 424 D HN 0.129 nan 8.370 nan 0.000 0.549 425 P HA 0.013 nan 4.420 nan 0.000 0.247 425 P C -0.262 177.120 177.300 0.136 0.000 1.225 425 P CA 0.075 63.245 63.100 0.117 0.000 0.768 425 P CB 0.024 31.818 31.700 0.158 0.000 1.020 426 R N -1.096 119.491 120.500 0.145 0.000 3.333 426 R HA -0.165 4.188 4.340 0.021 0.000 0.256 426 R C -0.162 176.197 176.300 0.098 0.000 1.010 426 R CA 0.430 56.597 56.100 0.112 0.000 0.680 426 R CB -1.939 28.428 30.300 0.112 0.000 1.102 426 R HN 0.276 nan 8.270 nan 0.000 0.440 427 R N -0.067 120.503 120.500 0.117 0.000 2.686 427 R HA 0.651 5.004 4.340 0.021 0.000 0.286 427 R C -0.570 175.786 176.300 0.094 0.000 0.969 427 R CA -0.115 56.042 56.100 0.095 0.000 0.898 427 R CB 1.627 31.987 30.300 0.099 0.000 1.183 427 R HN 0.434 nan 8.270 nan 0.000 0.456 428 C N 0.782 120.118 119.300 0.061 0.000 3.173 428 C HA 0.641 5.114 4.460 0.021 0.000 0.310 428 C C -0.782 174.212 174.990 0.007 0.000 1.306 428 C CA -1.306 57.741 59.018 0.049 0.000 1.426 428 C CB 0.512 28.283 27.740 0.052 0.000 1.800 428 C HN 0.675 nan 8.230 nan 0.000 0.470 429 L N 1.991 123.205 121.223 -0.014 0.000 2.350 429 L HA 0.571 4.924 4.340 0.021 0.000 0.275 429 L C 0.158 176.945 176.870 -0.139 0.000 1.099 429 L CA -0.027 54.772 54.840 -0.067 0.000 0.808 429 L CB 1.105 43.125 42.059 -0.066 0.000 1.149 429 L HN 0.850 nan 8.230 nan 0.000 0.442 430 K N 5.062 125.328 120.400 -0.222 0.000 2.545 430 K HA 0.435 4.767 4.320 0.021 0.000 0.252 430 K C -2.641 173.674 176.600 -0.476 0.000 0.948 430 K CA -1.727 54.290 56.287 -0.451 0.000 0.827 430 K CB 2.088 34.348 32.500 -0.400 0.000 1.128 430 K HN 0.163 nan 8.250 nan 0.000 0.429 431 P HA 0.045 nan 4.420 nan 0.000 0.271 431 P C -0.833 176.223 177.300 -0.407 0.000 1.220 431 P CA -0.325 62.528 63.100 -0.413 0.000 0.768 431 P CB 1.122 32.632 31.700 -0.316 0.000 0.848 432 V N 5.555 125.292 119.914 -0.294 0.000 2.577 432 V HA 0.302 4.435 4.120 0.021 0.000 0.303 432 V C 0.497 176.436 176.094 -0.257 0.000 1.042 432 V CA -0.729 61.434 62.300 -0.228 0.000 0.872 432 V CB 1.987 33.709 31.823 -0.169 0.000 0.998 432 V HN 0.375 nan 8.190 nan 0.000 0.423 433 I N 5.675 126.096 120.570 -0.250 0.000 2.347 433 I HA 0.208 4.390 4.170 0.021 0.000 0.294 433 I C 0.013 176.033 176.117 -0.162 0.000 1.090 433 I CA 0.178 61.287 61.300 -0.318 0.000 1.314 433 I CB 0.329 38.151 38.000 -0.296 0.000 1.423 433 I HN 0.372 nan 8.210 nan 0.000 0.503 434 L N 6.374 127.504 121.223 -0.155 0.000 2.380 434 L HA 0.245 4.598 4.340 0.021 0.000 0.273 434 L C 1.190 178.056 176.870 -0.005 0.000 1.138 434 L CA -0.055 54.748 54.840 -0.062 0.000 0.832 434 L CB 0.805 42.833 42.059 -0.052 0.000 1.124 434 L HN 0.677 nan 8.230 nan 0.000 0.454 435 T N -3.851 110.718 114.554 0.024 0.000 3.111 435 T HA 0.088 4.451 4.350 0.021 0.000 0.284 435 T C 0.035 174.769 174.700 0.055 0.000 0.983 435 T CA -0.574 61.563 62.100 0.061 0.000 0.900 435 T CB -0.397 68.511 68.868 0.067 0.000 1.132 435 T HN 0.610 nan 8.240 nan 0.000 0.531 436 D N 1.898 122.322 120.400 0.039 0.000 2.416 436 D HA 0.489 5.142 4.640 0.021 0.000 0.240 436 D C 1.276 177.604 176.300 0.045 0.000 1.250 436 D CA 0.351 54.373 54.000 0.036 0.000 0.967 436 D CB -0.120 40.695 40.800 0.024 0.000 1.059 436 D HN 0.497 nan 8.370 nan 0.000 0.512 437 G N 3.167 111.999 108.800 0.054 0.000 2.512 437 G HA2 -0.212 3.761 3.960 0.021 0.000 0.254 437 G HA3 -0.212 3.761 3.960 0.021 0.000 0.254 437 G C -2.172 172.781 174.900 0.089 0.000 1.199 437 G CA -0.532 44.605 45.100 0.062 0.000 0.941 437 G HN 0.665 nan 8.290 nan 0.000 0.569 438 P HA 0.273 nan 4.420 nan 0.000 0.266 438 P C -0.183 177.223 177.300 0.176 0.000 1.215 438 P CA 0.395 63.576 63.100 0.135 0.000 0.763 438 P CB 0.801 32.566 31.700 0.108 0.000 0.806 439 E N 4.340 124.698 120.200 0.264 0.000 2.324 439 E HA 0.103 4.465 4.350 0.021 0.000 0.271 439 E C 0.182 177.014 176.600 0.387 0.000 1.028 439 E CA -0.426 56.164 56.400 0.317 0.000 0.890 439 E CB 0.449 30.420 29.700 0.452 0.000 1.004 439 E HN 0.426 nan 8.360 nan 0.000 0.431 440 R N 1.320 121.846 120.500 0.043 0.000 2.739 440 R HA 0.479 4.832 4.340 0.021 0.000 0.271 440 R C -1.712 174.237 176.300 -0.585 0.000 1.010 440 R CA -0.924 55.063 56.100 -0.188 0.000 0.897 440 R CB 1.138 31.446 30.300 0.014 0.000 1.236 440 R HN 0.236 nan 8.270 nan 0.000 0.466 441 V N 3.546 123.025 119.914 -0.725 0.000 2.350 441 V HA 0.355 4.488 4.120 0.021 0.000 0.276 441 V C 0.537 176.455 176.094 -0.293 0.000 1.028 441 V CA -0.643 61.314 62.300 -0.572 0.000 0.860 441 V CB 0.962 32.411 31.823 -0.624 0.000 0.990 441 V HN 0.666 nan 8.190 nan 0.000 0.453 442 I N 2.977 123.407 120.570 -0.235 0.000 2.793 442 I HA 0.635 4.818 4.170 0.021 0.000 0.313 442 I C -0.649 175.354 176.117 -0.191 0.000 0.998 442 I CA -0.867 60.334 61.300 -0.165 0.000 1.140 442 I CB 1.593 39.529 38.000 -0.108 0.000 1.327 442 I HN 0.336 nan 8.210 nan 0.000 0.491 443 L N 4.369 125.493 121.223 -0.164 0.000 2.272 443 L HA 0.570 4.923 4.340 0.021 0.000 0.284 443 L C 0.390 177.186 176.870 -0.123 0.000 1.045 443 L CA -0.412 54.329 54.840 -0.164 0.000 0.842 443 L CB 1.103 43.068 42.059 -0.155 0.000 1.224 443 L HN 0.833 nan 8.230 nan 0.000 0.430 444 A N 2.897 125.635 122.820 -0.136 0.000 2.354 444 A HA 0.834 5.167 4.320 0.021 0.000 0.269 444 A C 0.643 178.180 177.584 -0.078 0.000 1.109 444 A CA 0.595 52.574 52.037 -0.097 0.000 0.800 444 A CB 0.702 19.641 19.000 -0.101 0.000 1.045 444 A HN 0.881 nan 8.150 nan 0.000 0.489 445 G N 1.353 110.126 108.800 -0.046 0.000 2.352 445 G HA2 0.178 4.151 3.960 0.021 0.000 0.324 445 G HA3 0.178 4.151 3.960 0.021 0.000 0.324 445 G C -2.990 171.904 174.900 -0.010 0.000 1.249 445 G CA -0.490 44.595 45.100 -0.025 0.000 1.053 445 G HN 0.830 nan 8.290 nan 0.000 0.492 446 P HA 0.481 nan 4.420 nan 0.000 0.265 446 P C 0.116 177.424 177.300 0.013 0.000 1.193 446 P CA 0.215 63.322 63.100 0.012 0.000 0.765 446 P CB 0.278 31.998 31.700 0.034 0.000 0.823 447 I N 0.521 121.097 120.570 0.009 0.000 2.910 447 I HA 0.689 4.872 4.170 0.021 0.000 0.310 447 I C -2.728 173.406 176.117 0.029 0.000 1.043 447 I CA -3.598 57.710 61.300 0.014 0.000 1.053 447 I CB 1.634 39.632 38.000 -0.003 0.000 1.242 447 I HN 0.054 nan 8.210 nan 0.000 0.452 448 P HA 0.082 nan 4.420 nan 0.000 0.268 448 P C -0.218 177.104 177.300 0.036 0.000 1.205 448 P CA -0.253 62.872 63.100 0.041 0.000 0.771 448 P CB 0.582 32.306 31.700 0.039 0.000 0.858 449 V N 0.657 120.592 119.914 0.035 0.000 3.185 449 V HA 0.261 4.394 4.120 0.021 0.000 0.305 449 V C 0.387 176.489 176.094 0.014 0.000 1.090 449 V CA -0.188 62.128 62.300 0.026 0.000 1.107 449 V CB -0.392 31.437 31.823 0.009 0.000 1.061 449 V HN 0.462 nan 8.190 nan 0.000 0.480 450 T N 4.188 118.754 114.554 0.020 0.000 2.855 450 T HA 0.172 4.535 4.350 0.021 0.000 0.314 450 T C -1.574 173.100 174.700 -0.043 0.000 1.077 450 T CA 0.118 62.223 62.100 0.009 0.000 1.095 450 T CB 0.732 69.624 68.868 0.041 0.000 0.987 450 T HN 0.762 nan 8.240 nan 0.000 0.546 451 P HA -0.101 nan 4.420 nan 0.000 0.216 451 P C 1.384 178.601 177.300 -0.138 0.000 1.150 451 P CA 1.087 64.116 63.100 -0.119 0.000 0.837 451 P CB -0.048 31.595 31.700 -0.094 0.000 0.786 452 A N -0.560 122.211 122.820 -0.082 0.000 1.877 452 A HA -0.218 4.115 4.320 0.021 0.000 0.216 452 A C 2.544 180.055 177.584 -0.122 0.000 1.186 452 A CA 2.338 54.321 52.037 -0.089 0.000 0.620 452 A CB -1.669 17.323 19.000 -0.014 0.000 0.822 452 A HN 0.236 nan 8.150 nan 0.000 0.443 453 S N -0.407 115.245 115.700 -0.080 0.000 2.356 453 S HA -0.045 4.438 4.470 0.021 0.000 0.223 453 S C 2.196 176.678 174.600 -0.197 0.000 1.032 453 S CA 1.648 59.788 58.200 -0.100 0.000 1.005 453 S CB -0.525 62.650 63.200 -0.042 0.000 0.867 453 S HN 0.852 nan 8.310 nan 0.000 0.449 454 A N 1.424 124.126 122.820 -0.198 0.000 1.902 454 A HA 0.175 4.508 4.320 0.021 0.000 0.217 454 A C 2.491 179.841 177.584 -0.389 0.000 1.181 454 A CA 1.942 53.823 52.037 -0.259 0.000 0.623 454 A CB -1.433 17.412 19.000 -0.258 0.000 0.818 454 A HN 0.803 nan 8.150 nan 0.000 0.443 455 A N -1.237 121.363 122.820 -0.367 0.000 1.902 455 A HA -0.184 4.149 4.320 0.021 0.000 0.217 455 A C 2.127 179.526 177.584 -0.308 0.000 1.181 455 A CA 1.640 53.456 52.037 -0.367 0.000 0.623 455 A CB -0.452 18.381 19.000 -0.277 0.000 0.818 455 A HN 0.504 nan 8.150 nan 0.000 0.443 456 Q N -0.364 119.272 119.800 -0.274 0.000 2.167 456 Q HA -0.110 4.243 4.340 0.021 0.000 0.202 456 Q C 2.253 178.125 176.000 -0.214 0.000 0.970 456 Q CA 1.305 56.972 55.803 -0.227 0.000 0.855 456 Q CB -0.270 28.336 28.738 -0.220 0.000 0.911 456 Q HN 0.712 nan 8.270 nan 0.000 0.438 457 R N 0.189 120.465 120.500 -0.375 0.000 2.062 457 R HA -0.040 4.313 4.340 0.021 0.000 0.231 457 R C 2.396 178.576 176.300 -0.201 0.000 1.136 457 R CA 1.021 56.789 56.100 -0.553 0.000 0.948 457 R CB -0.334 29.435 30.300 -0.885 0.000 0.845 457 R HN 0.115 nan 8.270 nan 0.000 0.430 458 R N 0.611 120.864 120.500 -0.412 0.000 2.117 458 R HA -0.135 4.218 4.340 0.021 0.000 0.243 458 R C 2.006 178.181 176.300 -0.208 0.000 1.143 458 R CA 1.799 57.528 56.100 -0.618 0.000 0.968 458 R CB -0.479 29.093 30.300 -1.214 0.000 0.863 458 R HN 0.345 nan 8.270 nan 0.000 0.444 459 G N -0.127 108.583 108.800 -0.151 0.000 2.776 459 G HA2 -0.139 3.834 3.960 0.021 0.000 0.209 459 G HA3 -0.139 3.834 3.960 0.021 0.000 0.209 459 G C 1.057 176.005 174.900 0.081 0.000 1.145 459 G CA -0.225 44.853 45.100 -0.036 0.000 0.791 459 G HN 0.171 nan 8.290 nan 0.000 0.530 460 R N 0.003 120.600 120.500 0.162 0.000 2.189 460 R HA 0.052 4.405 4.340 0.021 0.000 0.223 460 R C 1.060 177.527 176.300 0.278 0.000 1.092 460 R CA 0.417 56.704 56.100 0.311 0.000 0.989 460 R CB -0.610 29.994 30.300 0.507 0.000 0.876 460 R HN 0.620 nan 8.270 nan 0.000 0.457 461 I N -5.264 115.427 120.570 0.202 0.000 3.264 461 I HA 0.663 4.846 4.170 0.021 0.000 0.309 461 I C 0.964 177.158 176.117 0.128 0.000 1.099 461 I CA -0.691 60.718 61.300 0.180 0.000 0.989 461 I CB 1.157 39.270 38.000 0.188 0.000 1.250 461 I HN 0.092 nan 8.210 nan 0.000 0.478 462 G N 1.236 110.107 108.800 0.118 0.000 2.198 462 G HA2 -0.221 3.751 3.960 0.021 0.000 0.260 462 G HA3 -0.221 3.751 3.960 0.021 0.000 0.260 462 G C 0.823 175.779 174.900 0.094 0.000 1.025 462 G CA 0.429 45.584 45.100 0.091 0.000 0.769 462 G HN 0.681 nan 8.290 nan 0.000 0.507 463 R N -0.591 119.974 120.500 0.108 0.000 2.223 463 R HA 0.081 4.434 4.340 0.021 0.000 0.198 463 R C 0.584 176.939 176.300 0.091 0.000 0.984 463 R CA 0.197 56.361 56.100 0.107 0.000 1.018 463 R CB -0.000 30.371 30.300 0.119 0.000 0.945 463 R HN 0.379 nan 8.270 nan 0.000 0.479 464 N N 1.927 120.678 118.700 0.084 0.000 2.485 464 N HA 0.168 4.921 4.740 0.021 0.000 0.243 464 N C -2.106 173.438 175.510 0.057 0.000 0.987 464 N CA -2.430 50.661 53.050 0.068 0.000 0.940 464 N CB 1.752 40.279 38.487 0.067 0.000 1.122 464 N HN -0.236 nan 8.380 nan 0.000 0.509 465 P HA -0.103 nan 4.420 nan 0.000 0.220 465 P C 0.462 177.783 177.300 0.035 0.000 1.144 465 P CA 1.043 64.168 63.100 0.043 0.000 0.800 465 P CB 0.309 32.033 31.700 0.040 0.000 0.772 466 A N -1.550 121.291 122.820 0.035 0.000 2.218 466 A HA -0.020 4.313 4.320 0.021 0.000 0.209 466 A C 1.204 178.805 177.584 0.029 0.000 1.168 466 A CA 0.422 52.476 52.037 0.028 0.000 0.804 466 A CB -0.549 18.466 19.000 0.024 0.000 0.834 466 A HN 0.185 nan 8.150 nan 0.000 0.482 467 Q N 0.028 119.850 119.800 0.037 0.000 2.347 467 Q HA 0.313 4.666 4.340 0.021 0.000 0.265 467 Q C -0.479 175.550 176.000 0.047 0.000 1.024 467 Q CA -0.234 55.593 55.803 0.041 0.000 0.731 467 Q CB 0.929 29.697 28.738 0.049 0.000 1.245 467 Q HN 0.469 nan 8.270 nan 0.000 0.472 468 E N 2.107 122.332 120.200 0.041 0.000 2.473 468 E HA -0.002 4.361 4.350 0.021 0.000 0.204 468 E C -0.605 176.023 176.600 0.045 0.000 0.994 468 E CA 0.414 56.837 56.400 0.039 0.000 0.945 468 E CB 0.705 30.422 29.700 0.028 0.000 0.990 468 E HN 0.638 nan 8.360 nan 0.000 0.493 469 D N 0.205 120.638 120.400 0.056 0.000 2.892 469 D HA 0.102 4.755 4.640 0.021 0.000 0.291 469 D C -0.408 175.951 176.300 0.098 0.000 1.341 469 D CA -0.460 53.580 54.000 0.067 0.000 0.844 469 D CB 0.099 40.936 40.800 0.061 0.000 1.093 469 D HN -0.266 nan 8.370 nan 0.000 0.480 470 D N 1.107 121.567 120.400 0.101 0.000 2.423 470 D HA 0.134 4.787 4.640 0.021 0.000 0.238 470 D C 0.172 176.544 176.300 0.119 0.000 1.142 470 D CA 0.368 54.443 54.000 0.125 0.000 0.884 470 D CB 0.724 41.597 40.800 0.122 0.000 1.199 470 D HN 0.246 nan 8.370 nan 0.000 0.438 471 Q N 0.584 120.454 119.800 0.117 0.000 2.353 471 Q HA 0.351 4.704 4.340 0.021 0.000 0.268 471 Q C -1.196 174.901 176.000 0.161 0.000 1.045 471 Q CA -0.904 54.954 55.803 0.091 0.000 0.811 471 Q CB 2.298 31.031 28.738 -0.008 0.000 1.305 471 Q HN 0.457 nan 8.270 nan 0.000 0.447 472 Y N 2.312 122.649 120.300 0.060 0.000 2.402 472 Y HA 0.428 4.992 4.550 0.024 0.000 0.332 472 Y C -1.344 174.643 175.900 0.145 0.000 0.960 472 Y CA -0.839 57.324 58.100 0.105 0.000 1.228 472 Y CB 0.773 39.317 38.460 0.140 0.000 1.120 472 Y HN 0.369 nan 8.280 nan 0.000 0.491 473 V N 8.855 128.587 119.914 -0.303 0.000 2.370 473 V HA 0.450 4.583 4.120 0.021 0.000 0.279 473 V C -0.414 175.402 176.094 -0.463 0.000 1.029 473 V CA -0.520 61.552 62.300 -0.380 0.000 0.870 473 V CB 0.095 31.698 31.823 -0.365 0.000 0.984 473 V HN 0.652 nan 8.190 nan 0.000 0.451 474 F N 2.228 121.854 119.950 -0.541 0.000 2.692 474 F HA 0.920 5.459 4.527 0.020 0.000 0.320 474 F C -0.525 175.157 175.800 -0.197 0.000 1.123 474 F CA -1.039 56.699 58.000 -0.437 0.000 0.961 474 F CB 2.111 40.786 39.000 -0.542 0.000 1.383 474 F HN 0.348 nan 8.300 nan 0.000 0.483 475 S N 0.773 116.495 115.700 0.036 0.000 2.592 475 S HA 0.650 5.133 4.470 0.021 0.000 0.275 475 S C -0.617 174.078 174.600 0.159 0.000 1.169 475 S CA 0.240 58.422 58.200 -0.030 0.000 0.958 475 S CB 0.675 63.850 63.200 -0.041 0.000 1.095 475 S HN 2.456 nan 8.310 nan 0.000 0.471 476 G N 3.825 112.717 108.800 0.154 0.000 2.730 476 G HA2 -0.049 3.924 3.960 0.021 0.000 0.686 476 G HA3 -0.049 3.924 3.960 0.021 0.000 0.686 476 G C -1.442 173.591 174.900 0.221 0.000 1.343 476 G CA -0.566 44.629 45.100 0.158 0.000 0.826 476 G HN 0.704 nan 8.290 nan 0.000 0.582 477 D N 1.090 121.577 120.400 0.146 0.000 2.229 477 D HA 0.603 5.256 4.640 0.021 0.000 0.249 477 D C -1.730 174.606 176.300 0.059 0.000 1.027 477 D CA -0.717 53.350 54.000 0.111 0.000 0.923 477 D CB 1.333 42.190 40.800 0.094 0.000 1.174 477 D HN 0.250 nan 8.370 nan 0.000 0.443 478 P HA 0.239 nan 4.420 nan 0.000 0.272 478 P C -0.698 176.609 177.300 0.011 0.000 1.240 478 P CA -0.438 62.660 63.100 -0.005 0.000 0.791 478 P CB 0.676 32.343 31.700 -0.055 0.000 0.978 479 L N 0.209 121.441 121.223 0.015 0.000 2.372 479 L HA 0.605 4.958 4.340 0.021 0.000 0.274 479 L C 1.344 178.229 176.870 0.026 0.000 0.988 479 L CA -0.466 54.387 54.840 0.022 0.000 0.833 479 L CB 1.443 43.519 42.059 0.028 0.000 1.236 479 L HN 0.290 nan 8.230 nan 0.000 0.410 480 R N 3.332 123.843 120.500 0.020 0.000 2.115 480 R HA -0.028 4.325 4.340 0.021 0.000 0.226 480 R C 0.875 177.199 176.300 0.040 0.000 1.100 480 R CA 1.441 57.554 56.100 0.022 0.000 0.980 480 R CB -1.268 29.035 30.300 0.006 0.000 0.875 480 R HN 0.812 nan 8.270 nan 0.000 0.445 481 N N 2.061 120.783 118.700 0.036 0.000 2.406 481 N HA -0.001 4.752 4.740 0.021 0.000 0.269 481 N C -0.902 174.659 175.510 0.085 0.000 1.210 481 N CA 0.182 53.258 53.050 0.043 0.000 0.966 481 N CB 0.481 38.983 38.487 0.026 0.000 1.293 481 N HN 0.547 nan 8.380 nan 0.000 0.491 482 D N 1.942 122.428 120.400 0.143 0.000 2.755 482 D HA 0.035 4.688 4.640 0.021 0.000 0.257 482 D C 0.417 176.947 176.300 0.383 0.000 1.291 482 D CA -0.160 53.995 54.000 0.258 0.000 0.836 482 D CB 0.152 41.155 40.800 0.338 0.000 1.059 482 D HN 0.470 nan 8.370 nan 0.000 0.486 483 E N 0.397 120.716 120.200 0.198 0.000 2.274 483 E HA -0.116 4.247 4.350 0.021 0.000 0.194 483 E C 0.753 177.501 176.600 0.246 0.000 0.996 483 E CA 1.090 57.573 56.400 0.139 0.000 0.840 483 E CB 0.269 29.976 29.700 0.013 0.000 0.772 483 E HN 0.385 nan 8.360 nan 0.000 0.491 484 D N -0.976 119.547 120.400 0.206 0.000 2.339 484 D HA -0.097 4.556 4.640 0.021 0.000 0.217 484 D C 0.401 176.789 176.300 0.146 0.000 1.050 484 D CA -0.048 54.040 54.000 0.146 0.000 0.856 484 D CB -0.321 40.512 40.800 0.056 0.000 0.922 484 D HN 0.041 nan 8.370 nan 0.000 0.518 485 H N 1.121 120.259 119.070 0.114 0.000 3.034 485 H HA 0.238 4.807 4.556 0.023 0.000 0.324 485 H C 1.245 176.484 175.328 -0.149 0.000 1.015 485 H CA 0.625 56.610 56.048 -0.106 0.000 1.429 485 H CB 1.445 31.052 29.762 -0.257 0.000 1.429 485 H HN 0.100 nan 8.280 nan 0.000 0.585 486 A N 5.008 127.858 122.820 0.049 0.000 2.024 486 A HA -0.187 4.146 4.320 0.021 0.000 0.220 486 A C 2.004 179.648 177.584 0.101 0.000 1.164 486 A CA 1.438 53.498 52.037 0.039 0.000 0.643 486 A CB -0.729 18.238 19.000 -0.056 0.000 0.806 486 A HN 0.958 nan 8.150 nan 0.000 0.451 487 H N -2.634 116.365 119.070 -0.118 0.000 2.489 487 H HA -0.191 4.378 4.556 0.022 0.000 0.293 487 H C 1.823 176.908 175.328 -0.404 0.000 1.066 487 H CA 1.110 56.904 56.048 -0.423 0.000 1.305 487 H CB -0.056 29.209 29.762 -0.829 0.000 1.386 487 H HN 0.821 nan 8.280 nan 0.000 0.551 488 W N 0.394 121.736 121.300 0.071 0.000 2.407 488 W HA -0.120 4.554 4.660 0.023 0.000 0.305 488 W C 2.560 179.087 176.519 0.013 0.000 1.196 488 W CA 0.784 58.143 57.345 0.023 0.000 1.311 488 W CB -0.430 29.045 29.460 0.025 0.000 1.135 488 W HN -0.051 nan 8.180 nan 0.000 0.514 489 T N 0.504 115.181 114.554 0.205 0.000 2.746 489 T HA -0.198 4.165 4.350 0.021 0.000 0.267 489 T C 1.352 175.973 174.700 -0.131 0.000 1.039 489 T CA 1.709 63.845 62.100 0.061 0.000 1.142 489 T CB -0.332 68.565 68.868 0.047 0.000 0.866 489 T HN 0.229 nan 8.240 nan 0.000 0.444 490 E N 0.974 121.120 120.200 -0.090 0.000 2.106 490 E HA -0.030 4.333 4.350 0.021 0.000 0.192 490 E C 2.571 179.098 176.600 -0.122 0.000 0.984 490 E CA 0.844 57.163 56.400 -0.135 0.000 0.806 490 E CB -0.203 29.450 29.700 -0.079 0.000 0.750 490 E HN 0.469 nan 8.360 nan 0.000 0.458 491 A N 1.748 124.523 122.820 -0.075 0.000 1.940 491 A HA -0.230 4.102 4.320 0.021 0.000 0.219 491 A C 1.962 179.553 177.584 0.012 0.000 1.176 491 A CA 1.432 53.451 52.037 -0.030 0.000 0.631 491 A CB -0.259 18.761 19.000 0.033 0.000 0.814 491 A HN 0.046 nan 8.150 nan 0.000 0.446 492 K N -0.995 119.420 120.400 0.025 0.000 2.097 492 K HA -0.024 4.309 4.320 0.021 0.000 0.205 492 K C 2.078 178.700 176.600 0.036 0.000 1.050 492 K CA 1.454 57.794 56.287 0.089 0.000 0.938 492 K CB -0.271 32.359 32.500 0.216 0.000 0.718 492 K HN 0.527 nan 8.250 nan 0.000 0.442 493 M N 0.784 120.220 119.600 -0.274 0.000 2.108 493 M HA -0.204 4.289 4.480 0.021 0.000 0.261 493 M C 2.121 178.444 176.300 0.039 0.000 1.066 493 M CA 1.665 56.742 55.300 -0.371 0.000 1.107 493 M CB -0.464 31.759 32.600 -0.628 0.000 1.356 493 M HN 0.107 nan 8.290 nan 0.000 0.406 494 L N -0.233 121.042 121.223 0.087 0.000 1.994 494 L HA -0.210 4.143 4.340 0.021 0.000 0.208 494 L C 2.451 179.368 176.870 0.079 0.000 1.071 494 L CA 1.181 56.094 54.840 0.122 0.000 0.745 494 L CB -0.733 41.331 42.059 0.008 0.000 0.892 494 L HN 0.325 nan 8.230 nan 0.000 0.431 495 L N -0.246 121.012 121.223 0.059 0.000 2.046 495 L HA -0.230 4.123 4.340 0.021 0.000 0.208 495 L C 2.049 178.948 176.870 0.048 0.000 1.077 495 L CA 1.132 56.012 54.840 0.065 0.000 0.747 495 L CB -0.461 41.653 42.059 0.092 0.000 0.896 495 L HN 0.310 nan 8.230 nan 0.000 0.432 496 D N -0.186 120.253 120.400 0.065 0.000 2.351 496 D HA -0.135 4.518 4.640 0.021 0.000 0.216 496 D C 1.328 177.597 176.300 -0.052 0.000 0.968 496 D CA 0.856 54.875 54.000 0.030 0.000 0.899 496 D CB -0.056 40.811 40.800 0.112 0.000 0.907 496 D HN 0.333 nan 8.370 nan 0.000 0.514 497 N N -0.276 118.415 118.700 -0.014 0.000 2.177 497 N HA 0.130 4.883 4.740 0.021 0.000 0.218 497 N C -0.037 175.434 175.510 -0.066 0.000 1.182 497 N CA -0.093 52.933 53.050 -0.041 0.000 0.882 497 N CB 1.649 40.236 38.487 0.167 0.000 1.052 497 N HN 0.178 nan 8.380 nan 0.000 0.519 498 I N 1.492 122.021 120.570 -0.069 0.000 2.331 498 I HA 0.163 4.346 4.170 0.021 0.000 0.292 498 I C -0.369 175.726 176.117 -0.036 0.000 0.998 498 I CA -0.596 60.689 61.300 -0.024 0.000 1.267 498 I CB 0.502 38.476 38.000 -0.042 0.000 1.386 498 I HN -0.111 nan 8.210 nan 0.000 0.476 499 Y N 4.586 124.920 120.300 0.058 0.000 2.319 499 Y HA 0.318 4.881 4.550 0.022 0.000 0.328 499 Y C 0.971 176.940 175.900 0.115 0.000 1.133 499 Y CA -0.155 57.989 58.100 0.073 0.000 1.265 499 Y CB 1.280 39.767 38.460 0.044 0.000 1.218 499 Y HN 0.538 nan 8.280 nan 0.000 0.508 500 T N 0.963 115.638 114.554 0.201 0.000 2.887 500 T HA 0.645 5.007 4.350 0.021 0.000 0.292 500 T C -2.627 172.150 174.700 0.129 0.000 1.087 500 T CA -2.322 59.870 62.100 0.153 0.000 1.009 500 T CB 1.368 70.288 68.868 0.088 0.000 1.203 500 T HN 0.200 nan 8.240 nan 0.000 0.518 501 P HA 0.415 nan 4.420 nan 0.000 0.271 501 P C -0.720 176.613 177.300 0.055 0.000 1.233 501 P CA -0.330 62.810 63.100 0.067 0.000 0.789 501 P CB 0.288 32.014 31.700 0.045 0.000 0.951 502 E N -0.176 120.052 120.200 0.047 0.000 2.174 502 E HA 0.512 4.875 4.350 0.021 0.000 0.282 502 E C 0.005 176.619 176.600 0.023 0.000 0.992 502 E CA -0.264 56.157 56.400 0.035 0.000 0.803 502 E CB 0.378 30.100 29.700 0.037 0.000 1.090 502 E HN 0.522 nan 8.360 nan 0.000 0.396 503 G N 5.518 114.328 108.800 0.017 0.000 4.766 503 G HA2 0.272 4.245 3.960 0.021 0.000 0.331 503 G HA3 0.272 4.245 3.960 0.021 0.000 0.331 503 G C -0.502 174.405 174.900 0.011 0.000 1.473 503 G CA -0.427 44.682 45.100 0.015 0.000 1.076 503 G HN 0.410 nan 8.290 nan 0.000 0.544 504 I N 1.986 122.565 120.570 0.014 0.000 2.396 504 I HA 0.259 4.442 4.170 0.021 0.000 0.289 504 I C 0.283 176.405 176.117 0.008 0.000 1.056 504 I CA -0.503 60.802 61.300 0.007 0.000 1.365 504 I CB 1.154 39.156 38.000 0.004 0.000 1.407 504 I HN 0.180 nan 8.210 nan 0.000 0.509 505 I N 8.770 129.342 120.570 0.003 0.000 2.331 505 I HA 0.212 4.395 4.170 0.021 0.000 0.292 505 I C -1.699 174.424 176.117 0.010 0.000 0.998 505 I CA -1.742 59.559 61.300 0.002 0.000 1.267 505 I CB 1.270 39.268 38.000 -0.003 0.000 1.386 505 I HN 0.339 nan 8.210 nan 0.000 0.476 506 P HA 0.013 nan 4.420 nan 0.000 0.264 506 P C -0.429 176.898 177.300 0.045 0.000 1.183 506 P CA 0.156 63.280 63.100 0.040 0.000 0.763 506 P CB 0.815 32.539 31.700 0.042 0.000 0.807 507 T N 2.146 116.738 114.554 0.065 0.000 3.012 507 T HA 0.382 4.745 4.350 0.021 0.000 0.330 507 T C -0.480 174.281 174.700 0.102 0.000 1.321 507 T CA -0.750 61.389 62.100 0.066 0.000 1.067 507 T CB 0.525 69.418 68.868 0.042 0.000 1.235 507 T HN 0.138 nan 8.240 nan 0.000 0.479 508 L N 3.567 124.851 121.223 0.101 0.000 2.472 508 L HA 0.462 4.815 4.340 0.021 0.000 0.260 508 L C 0.425 177.391 176.870 0.158 0.000 1.209 508 L CA -0.802 54.123 54.840 0.142 0.000 0.817 508 L CB 0.300 42.429 42.059 0.117 0.000 1.106 508 L HN 0.711 nan 8.230 nan 0.000 0.479 509 F N 1.229 121.234 119.950 0.092 0.000 2.427 509 F HA 0.519 5.059 4.527 0.021 0.000 0.352 509 F C 0.920 176.764 175.800 0.073 0.000 1.100 509 F CA 0.214 58.282 58.000 0.114 0.000 1.191 509 F CB 0.434 39.564 39.000 0.216 0.000 1.128 509 F HN 0.703 nan 8.300 nan 0.000 0.533 510 G N 5.993 114.468 108.800 -0.541 0.000 2.634 510 G HA2 -0.343 3.630 3.960 0.021 0.000 0.309 510 G HA3 -0.343 3.630 3.960 0.021 0.000 0.309 510 G C -1.735 172.855 174.900 -0.516 0.000 1.265 510 G CA 0.123 44.782 45.100 -0.735 0.000 0.998 510 G HN 0.580 nan 8.290 nan 0.000 0.551 511 P HA 0.155 nan 4.420 nan 0.000 0.229 511 P C 1.376 178.457 177.300 -0.364 0.000 1.160 511 P CA 1.475 64.371 63.100 -0.339 0.000 0.777 511 P CB -0.038 31.502 31.700 -0.267 0.000 0.814 512 E N -0.268 119.690 120.200 -0.402 0.000 2.268 512 E HA -0.144 4.219 4.350 0.021 0.000 0.195 512 E C 2.069 178.475 176.600 -0.323 0.000 0.995 512 E CA 0.351 56.505 56.400 -0.410 0.000 0.836 512 E CB -0.322 29.306 29.700 -0.119 0.000 0.763 512 E HN 0.182 nan 8.360 nan 0.000 0.491 513 R N 1.007 121.371 120.500 -0.226 0.000 2.237 513 R HA -0.116 4.237 4.340 0.021 0.000 0.219 513 R C 0.984 177.185 176.300 -0.165 0.000 1.080 513 R CA 0.923 56.939 56.100 -0.140 0.000 0.995 513 R CB 0.277 30.513 30.300 -0.106 0.000 0.875 513 R HN 0.025 nan 8.270 nan 0.000 0.462 514 E N -0.150 119.911 120.200 -0.232 0.000 2.481 514 E HA 0.008 4.371 4.350 0.021 0.000 0.198 514 E C 1.060 177.507 176.600 -0.255 0.000 1.027 514 E CA 0.013 56.291 56.400 -0.202 0.000 0.900 514 E CB 0.523 30.114 29.700 -0.180 0.000 0.993 514 E HN 0.182 nan 8.360 nan 0.000 0.482 515 K N 0.875 121.033 120.400 -0.403 0.000 2.001 515 K HA -0.028 4.305 4.320 0.021 0.000 0.208 515 K C 1.495 177.943 176.600 -0.253 0.000 1.048 515 K CA 1.198 57.165 56.287 -0.533 0.000 0.932 515 K CB -0.364 31.362 32.500 -1.290 0.000 0.715 515 K HN 0.268 nan 8.250 nan 0.000 0.437 516 T N -1.599 112.870 114.554 -0.142 0.000 2.926 516 T HA 0.321 4.684 4.350 0.021 0.000 0.289 516 T C -0.403 174.287 174.700 -0.017 0.000 1.054 516 T CA -1.010 61.079 62.100 -0.018 0.000 1.015 516 T CB 2.131 71.052 68.868 0.088 0.000 1.167 516 T HN -0.115 nan 8.240 nan 0.000 0.526 517 Q N 1.060 120.862 119.800 0.002 0.000 2.286 517 Q HA 0.546 4.899 4.340 0.021 0.000 0.267 517 Q C -0.185 175.817 176.000 0.003 0.000 1.028 517 Q CA -0.189 55.610 55.803 -0.008 0.000 0.901 517 Q CB 0.186 28.919 28.738 -0.009 0.000 1.183 517 Q HN 0.967 nan 8.270 nan 0.000 0.392 518 A N 5.471 128.286 122.820 -0.008 0.000 2.450 518 A HA 0.466 4.799 4.320 0.021 0.000 0.255 518 A C -0.498 177.065 177.584 -0.034 0.000 1.096 518 A CA -0.209 51.824 52.037 -0.006 0.000 0.778 518 A CB 0.071 19.067 19.000 -0.007 0.000 1.031 518 A HN 0.830 nan 8.150 nan 0.000 0.494 519 I N 2.578 123.111 120.570 -0.063 0.000 2.439 519 I HA 0.167 4.350 4.170 0.021 0.000 0.283 519 I C -0.896 175.153 176.117 -0.114 0.000 1.023 519 I CA -0.787 60.452 61.300 -0.101 0.000 1.100 519 I CB 1.773 39.682 38.000 -0.151 0.000 1.238 519 I HN 0.520 nan 8.210 nan 0.000 0.445 520 D N 5.875 126.228 120.400 -0.078 0.000 2.451 520 D HA 0.150 4.802 4.640 0.021 0.000 0.254 520 D C 1.215 177.464 176.300 -0.086 0.000 1.204 520 D CA 1.245 55.207 54.000 -0.064 0.000 0.896 520 D CB 0.917 41.691 40.800 -0.044 0.000 1.136 520 D HN 0.943 nan 8.370 nan 0.000 0.499 521 G N 3.009 111.759 108.800 -0.083 0.000 2.148 521 G HA2 -0.387 3.586 3.960 0.021 0.000 0.254 521 G HA3 -0.387 3.586 3.960 0.021 0.000 0.254 521 G C 0.967 175.781 174.900 -0.143 0.000 0.981 521 G CA 0.565 45.614 45.100 -0.085 0.000 0.670 521 G HN 0.595 nan 8.290 nan 0.000 0.528 522 E N -0.847 119.191 120.200 -0.270 0.000 2.118 522 E HA -0.062 4.301 4.350 0.021 0.000 0.195 522 E C 1.371 177.627 176.600 -0.573 0.000 0.992 522 E CA 1.284 57.366 56.400 -0.530 0.000 0.804 522 E CB -0.126 29.040 29.700 -0.890 0.000 0.741 522 E HN 0.618 nan 8.360 nan 0.000 0.458 523 F N -0.114 119.784 119.950 -0.086 0.000 2.688 523 F HA 0.286 4.826 4.527 0.022 0.000 0.310 523 F C 0.654 176.453 175.800 -0.001 0.000 1.098 523 F CA -0.451 57.489 58.000 -0.099 0.000 1.228 523 F CB 0.263 39.061 39.000 -0.337 0.000 1.042 523 F HN -0.219 nan 8.300 nan 0.000 0.557 524 R N 2.351 122.899 120.500 0.080 0.000 2.446 524 R HA 0.261 4.614 4.340 0.021 0.000 0.314 524 R C -0.712 175.605 176.300 0.029 0.000 1.003 524 R CA 0.181 56.294 56.100 0.020 0.000 1.018 524 R CB 0.051 30.328 30.300 -0.038 0.000 0.945 524 R HN 0.247 nan 8.270 nan 0.000 0.419 525 L N 4.211 125.447 121.223 0.022 0.000 2.352 525 L HA 0.510 4.863 4.340 0.021 0.000 0.269 525 L C 0.176 177.078 176.870 0.054 0.000 1.034 525 L CA -0.836 54.002 54.840 -0.003 0.000 0.806 525 L CB 1.713 43.731 42.059 -0.068 0.000 1.244 525 L HN 0.552 nan 8.230 nan 0.000 0.447 526 K N -0.128 120.295 120.400 0.038 0.000 2.281 526 K HA 0.643 4.976 4.320 0.021 0.000 0.242 526 K C 0.261 176.891 176.600 0.051 0.000 0.971 526 K CA -0.061 56.267 56.287 0.069 0.000 0.834 526 K CB 1.923 34.452 32.500 0.048 0.000 1.181 526 K HN 0.758 nan 8.250 nan 0.000 0.435 527 G N 1.532 110.364 108.800 0.054 0.000 2.622 527 G HA2 -0.334 3.639 3.960 0.021 0.000 0.307 527 G HA3 -0.334 3.639 3.960 0.021 0.000 0.307 527 G C 0.645 175.564 174.900 0.032 0.000 1.226 527 G CA 0.358 45.477 45.100 0.031 0.000 0.997 527 G HN 0.662 nan 8.290 nan 0.000 0.551 528 E N 0.626 120.840 120.200 0.023 0.000 2.216 528 E HA -0.017 4.346 4.350 0.021 0.000 0.192 528 E C 2.732 179.349 176.600 0.029 0.000 0.988 528 E CA 1.136 57.552 56.400 0.027 0.000 0.834 528 E CB -0.227 29.488 29.700 0.025 0.000 0.772 528 E HN 0.697 nan 8.360 nan 0.000 0.479 529 Q N 0.431 120.236 119.800 0.009 0.000 2.096 529 Q HA -0.164 4.189 4.340 0.021 0.000 0.204 529 Q C 2.306 178.317 176.000 0.018 0.000 0.982 529 Q CA 1.303 57.094 55.803 -0.021 0.000 0.850 529 Q CB -0.144 28.550 28.738 -0.074 0.000 0.901 529 Q HN 0.128 nan 8.270 nan 0.000 0.422 530 R N 1.098 121.632 120.500 0.058 0.000 2.062 530 R HA -0.106 4.246 4.340 0.021 0.000 0.229 530 R C 2.015 178.407 176.300 0.154 0.000 1.128 530 R CA 1.260 57.445 56.100 0.141 0.000 0.960 530 R CB 0.112 30.506 30.300 0.157 0.000 0.855 530 R HN 0.065 nan 8.270 nan 0.000 0.432 531 K N -0.497 119.956 120.400 0.089 0.000 2.063 531 K HA -0.116 4.217 4.320 0.021 0.000 0.208 531 K C 2.009 178.637 176.600 0.047 0.000 1.048 531 K CA 2.125 58.442 56.287 0.050 0.000 0.928 531 K CB -0.157 32.360 32.500 0.028 0.000 0.713 531 K HN 0.247 nan 8.250 nan 0.000 0.442 532 T N 1.277 115.877 114.554 0.077 0.000 2.746 532 T HA -0.155 4.208 4.350 0.021 0.000 0.267 532 T C 1.459 176.238 174.700 0.132 0.000 1.039 532 T CA 1.158 63.323 62.100 0.107 0.000 1.142 532 T CB -0.378 68.553 68.868 0.105 0.000 0.866 532 T HN 0.186 nan 8.240 nan 0.000 0.444 533 F N 2.454 122.379 119.950 -0.042 0.000 2.091 533 F HA -0.179 4.360 4.527 0.021 0.000 0.299 533 F C 2.201 177.981 175.800 -0.032 0.000 1.103 533 F CA 0.852 58.814 58.000 -0.064 0.000 1.228 533 F CB -0.934 38.021 39.000 -0.075 0.000 0.984 533 F HN -0.050 nan 8.300 nan 0.000 0.477 534 V N 0.261 120.053 119.914 -0.203 0.000 2.343 534 V HA -0.294 3.839 4.120 0.021 0.000 0.247 534 V C 2.404 178.367 176.094 -0.219 0.000 1.051 534 V CA 2.222 64.335 62.300 -0.311 0.000 1.036 534 V CB -0.820 30.911 31.823 -0.153 0.000 0.654 534 V HN 0.423 nan 8.190 nan 0.000 0.451 535 E N -0.027 120.090 120.200 -0.138 0.000 2.106 535 E HA -0.155 4.208 4.350 0.021 0.000 0.192 535 E C 2.188 178.739 176.600 -0.081 0.000 0.984 535 E CA 0.847 57.125 56.400 -0.202 0.000 0.806 535 E CB -0.101 29.409 29.700 -0.317 0.000 0.750 535 E HN 0.565 nan 8.360 nan 0.000 0.458 536 L N 0.019 121.308 121.223 0.110 0.000 2.083 536 L HA -0.193 4.160 4.340 0.021 0.000 0.209 536 L C 2.530 179.446 176.870 0.076 0.000 1.083 536 L CA 1.077 56.074 54.840 0.261 0.000 0.752 536 L CB -0.244 41.923 42.059 0.181 0.000 0.899 536 L HN 0.294 nan 8.230 nan 0.000 0.433 537 M N -1.682 117.862 119.600 -0.093 0.000 2.193 537 M HA -0.096 4.397 4.480 0.021 0.000 0.265 537 M C 2.451 178.705 176.300 -0.075 0.000 1.071 537 M CA 1.270 56.491 55.300 -0.132 0.000 1.140 537 M CB -0.236 32.195 32.600 -0.282 0.000 1.369 537 M HN 0.088 nan 8.290 nan 0.000 0.423 538 R N 0.067 120.512 120.500 -0.092 0.000 2.056 538 R HA 0.005 4.358 4.340 0.021 0.000 0.227 538 R C 2.324 178.620 176.300 -0.007 0.000 1.149 538 R CA 1.385 57.445 56.100 -0.067 0.000 0.937 538 R CB -0.385 29.854 30.300 -0.102 0.000 0.835 538 R HN 0.348 nan 8.270 nan 0.000 0.430 539 R N -0.785 119.710 120.500 -0.007 0.000 2.066 539 R HA 0.004 4.356 4.340 0.021 0.000 0.224 539 R C 2.125 178.599 176.300 0.290 0.000 1.122 539 R CA 1.254 57.399 56.100 0.075 0.000 0.974 539 R CB -0.360 29.867 30.300 -0.121 0.000 0.871 539 R HN 0.286 nan 8.270 nan 0.000 0.435 540 G N 1.504 110.567 108.800 0.438 0.000 2.813 540 G HA2 -0.135 3.838 3.960 0.021 0.000 0.209 540 G HA3 -0.135 3.838 3.960 0.021 0.000 0.209 540 G C -0.368 174.654 174.900 0.204 0.000 1.150 540 G CA 0.478 45.889 45.100 0.518 0.000 0.785 540 G HN 0.505 nan 8.290 nan 0.000 0.535 541 D N -0.834 119.642 120.400 0.126 0.000 2.692 541 D HA -0.196 4.457 4.640 0.021 0.000 0.233 541 D C 0.139 176.446 176.300 0.010 0.000 1.172 541 D CA 0.361 54.394 54.000 0.055 0.000 0.636 541 D CB -1.858 38.987 40.800 0.076 0.000 1.028 541 D HN 0.344 nan 8.370 nan 0.000 0.419 542 L N -1.201 120.002 121.223 -0.033 0.000 2.357 542 L HA 0.537 4.890 4.340 0.021 0.000 0.273 542 L C -1.636 175.208 176.870 -0.043 0.000 1.080 542 L CA -2.396 52.406 54.840 -0.063 0.000 0.803 542 L CB 0.715 42.706 42.059 -0.113 0.000 1.174 542 L HN -0.162 nan 8.230 nan 0.000 0.443 543 P HA -0.035 nan 4.420 nan 0.000 0.269 543 P C 0.874 178.193 177.300 0.032 0.000 1.211 543 P CA -0.243 62.861 63.100 0.006 0.000 0.781 543 P CB 0.611 32.341 31.700 0.050 0.000 0.877 544 V N 0.777 120.711 119.914 0.032 0.000 2.295 544 V HA -0.225 3.908 4.120 0.021 0.000 0.246 544 V C 1.918 178.129 176.094 0.194 0.000 1.049 544 V CA 1.924 64.277 62.300 0.088 0.000 1.024 544 V CB -1.453 30.389 31.823 0.032 0.000 0.648 544 V HN 0.720 nan 8.190 nan 0.000 0.447 545 W N 0.447 121.727 121.300 -0.033 0.000 2.335 545 W HA -0.232 4.443 4.660 0.024 0.000 0.311 545 W C 2.188 178.672 176.519 -0.058 0.000 1.213 545 W CA 1.912 59.218 57.345 -0.064 0.000 1.274 545 W CB -0.337 29.074 29.460 -0.081 0.000 1.148 545 W HN 0.213 nan 8.180 nan 0.000 0.498 546 L N 0.822 122.100 121.223 0.092 0.000 2.046 546 L HA -0.178 4.174 4.340 0.021 0.000 0.208 546 L C 2.475 179.111 176.870 -0.389 0.000 1.077 546 L CA 2.661 57.378 54.840 -0.205 0.000 0.747 546 L CB -1.274 40.832 42.059 0.078 0.000 0.896 546 L HN -0.069 nan 8.230 nan 0.000 0.432 547 S N -1.476 114.142 115.700 -0.136 0.000 2.368 547 S HA -0.251 4.232 4.470 0.021 0.000 0.225 547 S C 1.865 176.458 174.600 -0.012 0.000 1.030 547 S CA 1.567 59.746 58.200 -0.036 0.000 0.999 547 S CB -0.709 62.537 63.200 0.077 0.000 0.844 547 S HN 0.629 nan 8.310 nan 0.000 0.459 548 Y N 2.522 122.730 120.300 -0.155 0.000 2.145 548 Y HA -0.144 4.418 4.550 0.021 0.000 0.286 548 Y C 2.179 177.651 175.900 -0.714 0.000 1.145 548 Y CA 1.492 59.254 58.100 -0.563 0.000 1.148 548 Y CB -0.130 37.934 38.460 -0.661 0.000 0.981 548 Y HN -0.025 nan 8.280 nan 0.000 0.507 549 K N -0.173 119.676 120.400 -0.918 0.000 2.032 549 K HA -0.140 4.192 4.320 0.021 0.000 0.209 549 K C 2.135 177.770 176.600 -1.609 0.000 1.048 549 K CA 1.621 57.059 56.287 -1.413 0.000 0.927 549 K CB -0.941 30.322 32.500 -2.062 0.000 0.712 549 K HN 0.313 nan 8.250 nan 0.000 0.441 550 V N 1.291 120.359 119.914 -1.410 0.000 2.358 550 V HA -0.194 3.939 4.120 0.021 0.000 0.246 550 V C 2.470 178.179 176.094 -0.642 0.000 1.047 550 V CA 1.880 63.483 62.300 -1.160 0.000 1.035 550 V CB -0.767 30.436 31.823 -1.034 0.000 0.658 550 V HN 0.282 nan 8.190 nan 0.000 0.452 551 A N 0.826 123.340 122.820 -0.511 0.000 1.930 551 A HA -0.158 4.175 4.320 0.021 0.000 0.217 551 A C 2.402 179.749 177.584 -0.394 0.000 1.175 551 A CA 1.969 53.814 52.037 -0.321 0.000 0.627 551 A CB -0.623 18.273 19.000 -0.174 0.000 0.815 551 A HN 0.671 nan 8.150 nan 0.000 0.443 552 S N -0.695 114.628 115.700 -0.628 0.000 2.603 552 S HA 0.372 4.855 4.470 0.021 0.000 0.220 552 S C 1.457 175.855 174.600 -0.337 0.000 0.967 552 S CA 0.648 58.517 58.200 -0.553 0.000 0.920 552 S CB -0.083 62.605 63.200 -0.853 0.000 0.773 552 S HN 0.765 nan 8.310 nan 0.000 0.529 553 A N 0.861 123.493 122.820 -0.313 0.000 2.275 553 A HA 0.611 4.944 4.320 0.021 0.000 0.212 553 A C 1.674 179.227 177.584 -0.053 0.000 1.201 553 A CA 0.260 52.230 52.037 -0.112 0.000 0.843 553 A CB -0.985 18.030 19.000 0.024 0.000 0.873 553 A HN 1.399 nan 8.150 nan 0.000 0.492 554 G N -0.599 108.144 108.800 -0.094 0.000 2.143 554 G HA2 -0.224 3.749 3.960 0.021 0.000 0.248 554 G HA3 -0.224 3.749 3.960 0.021 0.000 0.248 554 G C 0.068 174.968 174.900 -0.000 0.000 0.991 554 G CA 0.286 45.363 45.100 -0.039 0.000 0.689 554 G HN 0.469 nan 8.290 nan 0.000 0.522 555 I N 1.856 122.420 120.570 -0.010 0.000 2.441 555 I HA 0.271 4.454 4.170 0.021 0.000 0.287 555 I C 1.048 177.206 176.117 0.068 0.000 1.049 555 I CA -0.343 60.987 61.300 0.051 0.000 1.381 555 I CB 1.272 39.307 38.000 0.060 0.000 1.409 555 I HN 0.111 nan 8.210 nan 0.000 0.523 556 S N 4.521 120.284 115.700 0.105 0.000 2.593 556 S HA -0.007 4.476 4.470 0.021 0.000 0.269 556 S C 0.773 175.486 174.600 0.188 0.000 1.334 556 S CA -0.412 57.868 58.200 0.132 0.000 1.015 556 S CB 0.627 63.896 63.200 0.114 0.000 0.912 556 S HN 0.594 nan 8.310 nan 0.000 0.541 557 Y N 2.111 122.478 120.300 0.111 0.000 2.114 557 Y HA -0.156 4.406 4.550 0.021 0.000 0.282 557 Y C 1.843 177.827 175.900 0.140 0.000 1.165 557 Y CA 1.769 59.962 58.100 0.154 0.000 1.148 557 Y CB 0.030 38.561 38.460 0.117 0.000 0.972 557 Y HN 0.397 nan 8.280 nan 0.000 0.504 558 K N 0.657 121.060 120.400 0.005 0.000 2.487 558 K HA -0.025 4.308 4.320 0.021 0.000 0.192 558 K C -0.312 176.229 176.600 -0.099 0.000 1.027 558 K CA 0.424 56.637 56.287 -0.122 0.000 1.054 558 K CB -0.499 32.019 32.500 0.029 0.000 0.824 558 K HN 0.318 nan 8.250 nan 0.000 0.510 559 D N 1.195 121.599 120.400 0.006 0.000 2.365 559 D HA 0.061 4.714 4.640 0.021 0.000 0.237 559 D C 0.409 176.772 176.300 0.105 0.000 1.190 559 D CA -0.069 53.973 54.000 0.070 0.000 0.867 559 D CB 0.597 41.480 40.800 0.138 0.000 1.050 559 D HN -0.242 nan 8.370 nan 0.000 0.491 560 R N 2.989 123.462 120.500 -0.046 0.000 2.427 560 R HA 0.091 4.444 4.340 0.021 0.000 0.262 560 R C 1.088 177.209 176.300 -0.298 0.000 0.943 560 R CA -0.196 55.743 56.100 -0.268 0.000 1.081 560 R CB 0.266 30.348 30.300 -0.363 0.000 1.166 560 R HN 0.482 nan 8.270 nan 0.000 0.534 561 E N 0.629 120.830 120.200 0.002 0.000 2.153 561 E HA -0.168 4.195 4.350 0.021 0.000 0.194 561 E C 1.672 178.285 176.600 0.022 0.000 0.988 561 E CA 0.854 57.317 56.400 0.105 0.000 0.811 561 E CB -0.067 29.722 29.700 0.148 0.000 0.746 561 E HN 0.480 nan 8.360 nan 0.000 0.466 562 W N -0.034 121.273 121.300 0.010 0.000 2.364 562 W HA -0.167 4.505 4.660 0.020 0.000 0.281 562 W C 1.555 178.018 176.519 -0.093 0.000 1.219 562 W CA 0.550 57.895 57.345 -0.000 0.000 1.220 562 W CB -1.512 28.060 29.460 0.187 0.000 1.127 562 W HN -0.012 nan 8.180 nan 0.000 0.556 563 C N 0.731 119.366 119.300 -1.108 0.000 2.430 563 C HA -0.131 4.342 4.460 0.021 0.000 0.288 563 C C 1.827 176.250 174.990 -0.944 0.000 1.448 563 C CA 0.704 58.938 59.018 -1.307 0.000 1.784 563 C CB -2.014 24.613 27.740 -1.854 0.000 1.776 563 C HN 0.297 nan 8.230 nan 0.000 0.547 564 F N -0.730 119.132 119.950 -0.148 0.000 2.817 564 F HA 0.141 4.681 4.527 0.021 0.000 0.333 564 F C 1.812 177.576 175.800 -0.060 0.000 1.085 564 F CA 0.331 58.267 58.000 -0.105 0.000 1.170 564 F CB -0.735 38.189 39.000 -0.127 0.000 1.066 564 F HN 0.107 nan 8.300 nan 0.000 0.564 565 T N -2.190 112.409 114.554 0.076 0.000 3.174 565 T HA 0.452 4.815 4.350 0.021 0.000 0.269 565 T C 1.011 175.704 174.700 -0.012 0.000 1.017 565 T CA -0.017 62.108 62.100 0.041 0.000 0.899 565 T CB -0.218 68.674 68.868 0.039 0.000 1.077 565 T HN 0.100 nan 8.240 nan 0.000 0.552 566 G N 1.805 110.599 108.800 -0.009 0.000 2.651 566 G HA2 0.449 4.422 3.960 0.021 0.000 0.260 566 G HA3 0.449 4.422 3.960 0.021 0.000 0.260 566 G C -0.007 174.883 174.900 -0.017 0.000 1.216 566 G CA -0.829 44.252 45.100 -0.032 0.000 0.913 566 G HN 0.713 nan 8.290 nan 0.000 0.535 567 E N -0.198 119.990 120.200 -0.019 0.000 2.391 567 E HA 0.223 4.586 4.350 0.021 0.000 0.255 567 E C 1.052 177.653 176.600 0.001 0.000 1.187 567 E CA -0.819 55.577 56.400 -0.008 0.000 0.941 567 E CB 0.986 30.683 29.700 -0.005 0.000 1.010 567 E HN 0.245 nan 8.360 nan 0.000 0.458 568 R N 0.767 121.267 120.500 0.000 0.000 2.105 568 R HA -0.113 4.240 4.340 0.021 0.000 0.239 568 R C 1.298 177.597 176.300 -0.000 0.000 1.135 568 R CA 1.172 57.271 56.100 -0.001 0.000 0.967 568 R CB -0.651 29.647 30.300 -0.003 0.000 0.861 568 R HN 0.590 nan 8.270 nan 0.000 0.442 569 N N 0.885 119.588 118.700 0.005 0.000 2.550 569 N HA -0.085 4.668 4.740 0.021 0.000 0.186 569 N C 0.623 176.140 175.510 0.011 0.000 1.110 569 N CA 0.656 53.711 53.050 0.008 0.000 0.912 569 N CB -0.171 38.327 38.487 0.017 0.000 0.968 569 N HN 0.163 nan 8.380 nan 0.000 0.448 570 N N 0.393 119.103 118.700 0.015 0.000 2.336 570 N HA -0.031 4.722 4.740 0.021 0.000 0.189 570 N C 0.098 175.607 175.510 -0.002 0.000 1.113 570 N CA 0.020 53.087 53.050 0.027 0.000 0.858 570 N CB 0.068 38.588 38.487 0.055 0.000 0.970 570 N HN 0.242 nan 8.380 nan 0.000 0.471 571 Q N 1.187 120.976 119.800 -0.017 0.000 2.274 571 Q HA 0.123 4.476 4.340 0.021 0.000 0.280 571 Q C -0.455 175.492 176.000 -0.089 0.000 1.047 571 Q CA 0.464 56.248 55.803 -0.032 0.000 0.907 571 Q CB 0.214 28.936 28.738 -0.026 0.000 1.171 571 Q HN 0.228 nan 8.270 nan 0.000 0.381 572 I N 5.669 126.181 120.570 -0.098 0.000 2.365 572 I HA 0.220 4.402 4.170 0.021 0.000 0.291 572 I C -0.360 175.685 176.117 -0.120 0.000 1.004 572 I CA -0.558 60.624 61.300 -0.197 0.000 1.311 572 I CB 0.665 38.572 38.000 -0.155 0.000 1.401 572 I HN 0.548 nan 8.210 nan 0.000 0.491 573 L N 6.384 127.524 121.223 -0.139 0.000 2.334 573 L HA 0.549 4.902 4.340 0.021 0.000 0.276 573 L C -0.242 176.611 176.870 -0.027 0.000 1.014 573 L CA -0.565 54.237 54.840 -0.062 0.000 0.815 573 L CB 1.785 43.814 42.059 -0.050 0.000 1.268 573 L HN 0.568 nan 8.230 nan 0.000 0.428 574 E N 2.550 122.749 120.200 -0.001 0.000 2.216 574 E HA 0.218 4.581 4.350 0.021 0.000 0.260 574 E C -0.928 175.681 176.600 0.016 0.000 0.880 574 E CA -0.448 55.964 56.400 0.021 0.000 0.765 574 E CB 1.087 30.808 29.700 0.035 0.000 1.174 574 E HN 0.648 nan 8.360 nan 0.000 0.417 575 E N 3.599 123.810 120.200 0.019 0.000 2.252 575 E HA -0.364 3.999 4.350 0.021 0.000 0.218 575 E C 0.317 176.922 176.600 0.007 0.000 1.253 575 E CA 0.882 57.291 56.400 0.014 0.000 0.705 575 E CB -1.365 28.343 29.700 0.014 0.000 1.172 575 E HN 0.929 nan 8.360 nan 0.000 0.369 576 N N -1.656 117.046 118.700 0.005 0.000 2.951 576 N HA -0.264 4.489 4.740 0.021 0.000 0.218 576 N C -0.138 175.368 175.510 -0.006 0.000 0.858 576 N CA 1.756 54.806 53.050 -0.001 0.000 1.050 576 N CB -0.454 38.034 38.487 0.001 0.000 1.012 576 N HN 0.334 nan 8.380 nan 0.000 0.611 577 M N 1.577 121.174 119.600 -0.004 0.000 2.314 577 M HA 0.207 4.700 4.480 0.021 0.000 0.342 577 M C -0.123 176.169 176.300 -0.014 0.000 1.171 577 M CA -0.096 55.199 55.300 -0.008 0.000 1.098 577 M CB 1.227 33.824 32.600 -0.004 0.000 1.559 577 M HN -0.004 nan 8.290 nan 0.000 0.459 578 E N 1.521 121.709 120.200 -0.020 0.000 2.299 578 E HA 0.146 4.509 4.350 0.021 0.000 0.272 578 E C -0.938 175.646 176.600 -0.025 0.000 1.043 578 E CA -0.329 56.055 56.400 -0.027 0.000 0.895 578 E CB 0.757 30.438 29.700 -0.032 0.000 1.011 578 E HN 0.339 nan 8.360 nan 0.000 0.432 579 V N 4.483 124.386 119.914 -0.018 0.000 2.485 579 V HA -0.019 4.114 4.120 0.021 0.000 0.287 579 V C 0.409 176.488 176.094 -0.024 0.000 1.022 579 V CA 0.613 62.909 62.300 -0.007 0.000 1.067 579 V CB 0.330 32.163 31.823 0.017 0.000 0.967 579 V HN 0.663 nan 8.190 nan 0.000 0.479 580 E N 4.498 124.668 120.200 -0.050 0.000 2.227 580 E HA 0.598 4.961 4.350 0.021 0.000 0.268 580 E C -1.204 175.318 176.600 -0.131 0.000 0.907 580 E CA -0.855 55.474 56.400 -0.119 0.000 0.786 580 E CB 2.310 31.901 29.700 -0.182 0.000 1.191 580 E HN 0.373 nan 8.360 nan 0.000 0.411 581 I N 1.937 122.388 120.570 -0.199 0.000 2.498 581 I HA 0.244 4.427 4.170 0.021 0.000 0.290 581 I C -0.940 175.007 176.117 -0.284 0.000 1.032 581 I CA -0.799 60.425 61.300 -0.127 0.000 1.073 581 I CB 1.171 39.193 38.000 0.036 0.000 1.251 581 I HN 0.566 nan 8.210 nan 0.000 0.426 582 W N 5.548 126.803 121.300 -0.075 0.000 2.388 582 W HA 0.341 5.014 4.660 0.021 0.000 0.308 582 W C 1.112 177.578 176.519 -0.088 0.000 1.263 582 W CA -0.185 57.105 57.345 -0.092 0.000 1.286 582 W CB 1.017 30.439 29.460 -0.063 0.000 1.294 582 W HN 0.517 nan 8.180 nan 0.000 0.493 583 T N -0.226 114.386 114.554 0.095 0.000 2.847 583 T HA 0.235 4.598 4.350 0.021 0.000 0.279 583 T C 1.418 176.155 174.700 0.061 0.000 0.984 583 T CA -0.641 61.478 62.100 0.032 0.000 0.988 583 T CB 1.322 70.143 68.868 -0.079 0.000 1.040 583 T HN 0.584 nan 8.240 nan 0.000 0.528 584 R N 0.196 120.709 120.500 0.021 0.000 2.133 584 R HA -0.171 4.181 4.340 0.021 0.000 0.247 584 R C 1.363 177.671 176.300 0.014 0.000 1.151 584 R CA 2.090 58.194 56.100 0.006 0.000 0.971 584 R CB -0.298 29.991 30.300 -0.019 0.000 0.866 584 R HN 0.752 nan 8.270 nan 0.000 0.447 585 E N -1.473 118.737 120.200 0.017 0.000 2.465 585 E HA 0.146 4.509 4.350 0.021 0.000 0.191 585 E C 0.461 177.085 176.600 0.040 0.000 1.053 585 E CA 0.619 57.028 56.400 0.016 0.000 0.869 585 E CB 0.904 30.606 29.700 0.003 0.000 0.977 585 E HN 0.543 nan 8.360 nan 0.000 0.483 586 G N 1.064 109.915 108.800 0.085 0.000 2.212 586 G HA2 -0.253 3.719 3.960 0.021 0.000 0.255 586 G HA3 -0.253 3.719 3.960 0.021 0.000 0.255 586 G C -0.346 174.731 174.900 0.295 0.000 1.062 586 G CA -0.164 45.033 45.100 0.161 0.000 0.815 586 G HN 0.155 nan 8.290 nan 0.000 0.497 587 E N -0.444 119.880 120.200 0.207 0.000 2.227 587 E HA 0.445 4.808 4.350 0.021 0.000 0.268 587 E C -0.260 176.180 176.600 -0.266 0.000 0.907 587 E CA -0.900 55.507 56.400 0.010 0.000 0.786 587 E CB 1.994 31.618 29.700 -0.126 0.000 1.191 587 E HN 0.235 nan 8.360 nan 0.000 0.411 588 K N 2.520 122.528 120.400 -0.653 0.000 2.293 588 K HA 0.277 4.610 4.320 0.021 0.000 0.267 588 K C -0.862 175.347 176.600 -0.651 0.000 1.010 588 K CA -0.241 55.432 56.287 -1.025 0.000 0.875 588 K CB 0.592 32.225 32.500 -1.445 0.000 1.106 588 K HN 0.273 nan 8.250 nan 0.000 0.450 589 K N 3.195 123.208 120.400 -0.645 0.000 2.422 589 K HA 0.290 4.623 4.320 0.021 0.000 0.251 589 K C -0.993 175.394 176.600 -0.355 0.000 0.933 589 K CA -0.954 54.979 56.287 -0.589 0.000 0.798 589 K CB 2.292 34.127 32.500 -1.107 0.000 1.238 589 K HN 0.330 nan 8.250 nan 0.000 0.428 590 K N 1.839 122.126 120.400 -0.189 0.000 2.416 590 K HA 0.054 4.387 4.320 0.021 0.000 0.283 590 K C -0.173 176.494 176.600 0.112 0.000 1.037 590 K CA -0.493 55.762 56.287 -0.054 0.000 0.995 590 K CB 0.323 32.795 32.500 -0.046 0.000 0.938 590 K HN 0.239 nan 8.250 nan 0.000 0.475 591 L N 4.549 125.840 121.223 0.115 0.000 2.565 591 L HA 0.015 4.368 4.340 0.021 0.000 0.275 591 L C -0.074 176.848 176.870 0.086 0.000 1.137 591 L CA 1.103 56.029 54.840 0.143 0.000 0.915 591 L CB -0.415 41.692 42.059 0.079 0.000 1.232 591 L HN 0.548 nan 8.230 nan 0.000 0.473 592 R N 6.428 126.977 120.500 0.082 0.000 2.818 592 R HA 0.354 4.706 4.340 0.021 0.000 0.258 592 R C -2.757 173.573 176.300 0.049 0.000 1.797 592 R CA -1.336 54.800 56.100 0.060 0.000 1.532 592 R CB 1.043 31.376 30.300 0.056 0.000 1.413 592 R HN 0.385 nan 8.270 nan 0.000 0.622 593 P HA 0.030 nan 4.420 nan 0.000 0.275 593 P C -0.156 177.249 177.300 0.175 0.000 1.227 593 P CA -0.165 63.049 63.100 0.190 0.000 0.781 593 P CB 1.398 33.361 31.700 0.438 0.000 0.906 594 K N 2.427 122.897 120.400 0.118 0.000 2.147 594 K HA -0.069 4.264 4.320 0.021 0.000 0.205 594 K C -0.018 176.314 176.600 -0.447 0.000 1.049 594 K CA 1.134 57.237 56.287 -0.307 0.000 0.936 594 K CB 0.140 32.194 32.500 -0.743 0.000 0.722 594 K HN 0.532 nan 8.250 nan 0.000 0.446 595 W N 1.003 122.494 121.300 0.317 0.000 2.587 595 W HA 0.301 4.972 4.660 0.020 0.000 0.324 595 W C -0.970 175.792 176.519 0.405 0.000 1.040 595 W CA -1.206 56.316 57.345 0.295 0.000 1.222 595 W CB 0.859 30.343 29.460 0.040 0.000 1.381 595 W HN -0.130 nan 8.180 nan 0.000 0.483 596 L N 4.237 125.810 121.223 0.584 0.000 2.276 596 L HA 0.333 4.686 4.340 0.021 0.000 0.286 596 L C -0.417 176.662 176.870 0.350 0.000 1.024 596 L CA 0.277 55.367 54.840 0.418 0.000 0.826 596 L CB 0.501 42.730 42.059 0.285 0.000 1.211 596 L HN 0.215 nan 8.230 nan 0.000 0.422 597 D N 3.659 124.233 120.400 0.289 0.000 2.425 597 D HA 0.353 5.006 4.640 0.021 0.000 0.240 597 D C 0.704 176.901 176.300 -0.170 0.000 1.080 597 D CA -0.010 54.031 54.000 0.069 0.000 0.836 597 D CB 2.290 43.199 40.800 0.181 0.000 1.125 597 D HN 0.653 nan 8.370 nan 0.000 0.525 598 A N 4.503 127.136 122.820 -0.311 0.000 2.070 598 A HA -0.161 4.172 4.320 0.021 0.000 0.220 598 A C 1.915 179.021 177.584 -0.797 0.000 1.159 598 A CA 1.046 52.646 52.037 -0.728 0.000 0.656 598 A CB -0.127 18.636 19.000 -0.395 0.000 0.800 598 A HN 0.623 nan 8.150 nan 0.000 0.453 599 R N -0.460 119.785 120.500 -0.426 0.000 2.189 599 R HA -0.047 4.306 4.340 0.021 0.000 0.218 599 R C 1.765 177.906 176.300 -0.265 0.000 1.074 599 R CA 1.219 57.147 56.100 -0.286 0.000 0.991 599 R CB -0.368 29.839 30.300 -0.156 0.000 0.883 599 R HN 0.577 nan 8.270 nan 0.000 0.457 600 V N -1.449 118.264 119.914 -0.334 0.000 3.461 600 V HA -0.027 4.106 4.120 0.021 0.000 0.267 600 V C 0.644 176.715 176.094 -0.039 0.000 1.186 600 V CA 0.672 62.819 62.300 -0.256 0.000 1.154 600 V CB -0.679 30.745 31.823 -0.665 0.000 0.802 600 V HN 0.420 nan 8.190 nan 0.000 0.474 601 Y N -2.282 117.984 120.300 -0.056 0.000 2.768 601 Y HA 0.858 5.419 4.550 0.018 0.000 0.249 601 Y C 1.639 177.544 175.900 0.009 0.000 1.146 601 Y CA -0.138 57.970 58.100 0.014 0.000 1.171 601 Y CB -0.346 38.136 38.460 0.036 0.000 1.249 601 Y HN 0.026 nan 8.280 nan 0.000 0.567 602 A N 0.598 123.321 122.820 -0.162 0.000 2.066 602 A HA 0.138 4.471 4.320 0.021 0.000 0.218 602 A C 0.318 177.898 177.584 -0.008 0.000 1.157 602 A CA 1.566 53.532 52.037 -0.120 0.000 0.670 602 A CB -0.548 18.355 19.000 -0.161 0.000 0.804 602 A HN 0.735 nan 8.150 nan 0.000 0.453 603 D N -5.204 115.210 120.400 0.024 0.000 2.615 603 D HA 0.444 5.097 4.640 0.021 0.000 0.267 603 D C -2.583 173.755 176.300 0.063 0.000 1.236 603 D CA -1.568 52.456 54.000 0.039 0.000 0.839 603 D CB 0.541 41.353 40.800 0.020 0.000 1.380 603 D HN -0.242 nan 8.370 nan 0.000 0.433 604 P HA -0.209 nan 4.420 nan 0.000 0.216 604 P C 1.360 178.703 177.300 0.072 0.000 1.157 604 P CA 1.265 64.402 63.100 0.062 0.000 0.880 604 P CB 0.025 31.750 31.700 0.043 0.000 0.791 605 M N -0.467 119.170 119.600 0.061 0.000 2.200 605 M HA 0.022 4.515 4.480 0.021 0.000 0.265 605 M C 1.911 178.263 176.300 0.087 0.000 1.066 605 M CA 1.558 56.899 55.300 0.068 0.000 1.127 605 M CB -1.552 31.081 32.600 0.055 0.000 1.379 605 M HN -0.144 nan 8.290 nan 0.000 0.420 606 A N 0.006 122.873 122.820 0.079 0.000 1.883 606 A HA -0.153 4.180 4.320 0.021 0.000 0.217 606 A C 2.165 179.842 177.584 0.154 0.000 1.186 606 A CA 1.914 54.004 52.037 0.088 0.000 0.624 606 A CB -1.248 17.775 19.000 0.038 0.000 0.822 606 A HN 0.560 nan 8.150 nan 0.000 0.444 607 L N 0.089 121.412 121.223 0.166 0.000 2.017 607 L HA -0.144 4.209 4.340 0.021 0.000 0.208 607 L C 2.345 179.342 176.870 0.212 0.000 1.073 607 L CA 2.734 57.712 54.840 0.229 0.000 0.745 607 L CB -0.574 41.602 42.059 0.195 0.000 0.894 607 L HN 0.495 nan 8.230 nan 0.000 0.432 608 K N -0.640 119.851 120.400 0.151 0.000 2.020 608 K HA -0.247 4.085 4.320 0.021 0.000 0.212 608 K C 1.784 178.473 176.600 0.149 0.000 1.050 608 K CA 2.120 58.484 56.287 0.128 0.000 0.929 608 K CB -0.314 32.245 32.500 0.098 0.000 0.714 608 K HN 0.387 nan 8.250 nan 0.000 0.443 609 D N 0.088 120.588 120.400 0.166 0.000 2.104 609 D HA -0.180 4.473 4.640 0.021 0.000 0.194 609 D C 1.709 178.171 176.300 0.269 0.000 0.994 609 D CA 1.025 55.139 54.000 0.190 0.000 0.830 609 D CB -0.391 40.512 40.800 0.172 0.000 0.959 609 D HN 0.217 nan 8.370 nan 0.000 0.452 610 F N 1.728 121.751 119.950 0.122 0.000 2.216 610 F HA -0.104 4.436 4.527 0.022 0.000 0.300 610 F C 2.025 177.915 175.800 0.150 0.000 1.085 610 F CA 1.177 59.259 58.000 0.137 0.000 1.326 610 F CB -0.027 39.044 39.000 0.118 0.000 1.027 610 F HN -0.160 nan 8.300 nan 0.000 0.497 611 K N -0.025 120.428 120.400 0.088 0.000 2.057 611 K HA -0.159 4.174 4.320 0.021 0.000 0.207 611 K C 2.009 178.605 176.600 -0.007 0.000 1.049 611 K CA 1.559 57.841 56.287 -0.009 0.000 0.931 611 K CB -0.220 32.319 32.500 0.066 0.000 0.714 611 K HN 0.237 nan 8.250 nan 0.000 0.440 612 E N 0.306 120.543 120.200 0.062 0.000 2.077 612 E HA -0.211 4.152 4.350 0.021 0.000 0.193 612 E C 1.928 178.549 176.600 0.036 0.000 0.989 612 E CA 1.092 57.529 56.400 0.062 0.000 0.800 612 E CB -0.263 29.498 29.700 0.102 0.000 0.746 612 E HN 0.277 nan 8.360 nan 0.000 0.452 613 F N 1.699 121.603 119.950 -0.077 0.000 2.102 613 F HA -0.150 4.390 4.527 0.022 0.000 0.298 613 F C 2.392 178.025 175.800 -0.278 0.000 1.105 613 F CA 1.609 59.536 58.000 -0.123 0.000 1.239 613 F CB -0.255 38.725 39.000 -0.034 0.000 0.991 613 F HN -0.031 nan 8.300 nan 0.000 0.474 614 A N -0.407 122.226 122.820 -0.311 0.000 1.972 614 A HA -0.187 4.145 4.320 0.021 0.000 0.219 614 A C 2.183 179.651 177.584 -0.194 0.000 1.169 614 A CA 1.857 53.598 52.037 -0.493 0.000 0.635 614 A CB -1.290 17.319 19.000 -0.651 0.000 0.810 614 A HN 0.505 nan 8.150 nan 0.000 0.446 615 S N -1.670 113.967 115.700 -0.105 0.000 2.593 615 S HA 0.369 4.852 4.470 0.021 0.000 0.217 615 S C 1.281 175.833 174.600 -0.080 0.000 0.966 615 S CA 0.909 59.100 58.200 -0.015 0.000 0.914 615 S CB -0.523 62.692 63.200 0.024 0.000 0.776 615 S HN 1.933 nan 8.310 nan 0.000 0.523 616 G N 1.793 110.466 108.800 -0.212 0.000 2.246 616 G HA2 -0.277 3.696 3.960 0.021 0.000 0.273 616 G HA3 -0.277 3.696 3.960 0.021 0.000 0.273 616 G C 0.498 175.319 174.900 -0.131 0.000 1.055 616 G CA 0.249 45.202 45.100 -0.246 0.000 0.851 616 G HN 0.563 nan 8.290 nan 0.000 0.500 617 R N -0.370 120.077 120.500 -0.088 0.000 2.359 617 R HA 0.234 4.587 4.340 0.021 0.000 0.231 617 R C 1.228 177.535 176.300 0.012 0.000 0.913 617 R CA 1.130 57.218 56.100 -0.020 0.000 1.075 617 R CB 0.184 30.488 30.300 0.006 0.000 1.087 617 R HN 0.741 nan 8.270 nan 0.000 0.515 618 K N 0.000 120.398 120.400 -0.004 0.000 2.780 618 K HA 0.000 4.333 4.320 0.021 0.000 0.191 618 K CA 0.000 56.345 56.287 0.096 0.000 0.838 618 K CB 0.000 32.603 32.500 0.173 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543