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 8ohm_1_A DATA FIRST_RESID 190 DATA SEQUENCE PPAVPQTFQV AHLHAPTGSG KSTKVPAAYA AQGYKVLVLN PSVAATLGFG DATA SEQUENCE VYMSKAHGID PNIRTGVRAI TTGGPITYST YGKFLADGGC SGGAYDIIIC DATA SEQUENCE DECHSTDSTS ILGIGTVLDQ AETAGARLVV LATATPPGSV TVPHPNIEEV DATA SEQUENCE ALSNTGEIPF YGKAIPIEVI RGGRHLIFCH SKKKCDELAA KLSALGLNAV DATA SEQUENCE AYYRGLDVSV IPTSGDVVVV ATDALMTGYT GDFDSVIDCN TCVTQTVDFS DATA SEQUENCE LDPTFTIDTT TVPQDAVSRS QRRGRTGRGR RGIYRFVTPG ERPSGMFDSS DATA SEQUENCE VLCECYDAGC AWYELTPAET SVRLRAYLNT PGLPVCQDHL EFWESVFTGL DATA SEQUENCE THIDAHFLSQ TKQAGDNFPY LVAYQATVCA RAQAPPPSWD QMWKSLTRLK DATA SEQUENCE PTLHGPTPLL YRLGALQNEV TLTHPVTKFI MACMS 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 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P C 0.000 177.298 177.300 -0.004 0.000 1.155 190 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 190 P CB 0.000 31.544 31.700 -0.259 0.000 0.726 191 P HA 0.487 nan 4.420 nan 0.000 0.265 191 P C 0.190 177.533 177.300 0.071 0.000 1.187 191 P CA 0.373 63.492 63.100 0.032 0.000 0.766 191 P CB 0.685 32.383 31.700 -0.002 0.000 0.820 192 A N 2.788 125.613 122.820 0.010 0.000 2.316 192 A HA 0.380 4.703 4.320 0.006 0.000 0.284 192 A C 0.040 177.563 177.584 -0.101 0.000 1.115 192 A CA -0.754 51.282 52.037 -0.002 0.000 0.812 192 A CB 0.566 19.570 19.000 0.006 0.000 1.064 192 A HN 0.404 nan 8.150 nan 0.000 0.489 193 V N 4.776 124.583 119.914 -0.179 0.000 2.421 193 V HA 0.168 4.291 4.120 0.006 0.000 0.271 193 V C -1.499 174.523 176.094 -0.120 0.000 1.031 193 V CA -0.824 61.316 62.300 -0.267 0.000 1.032 193 V CB -0.087 31.416 31.823 -0.533 0.000 1.009 193 V HN 0.866 nan 8.190 nan 0.000 0.477 194 P HA 0.100 nan 4.420 nan 0.000 0.272 194 P C 0.258 177.550 177.300 -0.013 0.000 1.254 194 P CA -0.243 62.823 63.100 -0.056 0.000 0.795 194 P CB 0.894 32.549 31.700 -0.075 0.000 1.022 195 Q N -0.598 119.210 119.800 0.012 0.000 2.354 195 Q HA 0.001 4.345 4.340 0.006 0.000 0.203 195 Q C 1.647 177.675 176.000 0.048 0.000 0.933 195 Q CA 1.474 57.297 55.803 0.033 0.000 0.901 195 Q CB -0.487 28.269 28.738 0.030 0.000 1.007 195 Q HN 0.658 nan 8.270 nan 0.000 0.495 196 T N -2.559 112.028 114.554 0.055 0.000 3.234 196 T HA 0.292 4.646 4.350 0.006 0.000 0.235 196 T C 0.154 174.972 174.700 0.196 0.000 0.971 196 T CA -0.085 62.073 62.100 0.097 0.000 1.292 196 T CB 0.381 69.301 68.868 0.086 0.000 0.994 196 T HN 0.100 nan 8.240 nan 0.000 0.412 197 F N 1.905 121.841 119.950 -0.024 0.000 2.616 197 F HA 0.337 4.868 4.527 0.006 0.000 0.303 197 F C -2.077 173.703 175.800 -0.035 0.000 0.953 197 F CA -0.782 57.198 58.000 -0.033 0.000 1.059 197 F CB 0.582 39.569 39.000 -0.023 0.000 1.340 197 F HN 0.562 nan 8.300 nan 0.000 0.608 198 Q N 4.251 123.546 119.800 -0.841 0.000 2.495 198 Q HA 0.861 5.205 4.340 0.006 0.000 0.287 198 Q C -2.230 173.286 176.000 -0.807 0.000 1.078 198 Q CA -1.283 54.121 55.803 -0.664 0.000 0.793 198 Q CB 2.890 31.451 28.738 -0.294 0.000 1.459 198 Q HN 0.465 nan 8.270 nan 0.000 0.422 199 V N 1.378 121.013 119.914 -0.465 0.000 2.334 199 V HA 0.779 4.903 4.120 0.006 0.000 0.281 199 V C -0.580 175.404 176.094 -0.183 0.000 1.016 199 V CA -0.182 61.927 62.300 -0.318 0.000 0.832 199 V CB 0.763 32.490 31.823 -0.160 0.000 0.999 199 V HN 0.873 nan 8.190 nan 0.000 0.439 200 A N 4.136 126.843 122.820 -0.188 0.000 2.330 200 A HA 0.877 5.201 4.320 0.006 0.000 0.329 200 A C -0.888 176.626 177.584 -0.115 0.000 1.135 200 A CA -0.509 51.475 52.037 -0.088 0.000 0.817 200 A CB 0.942 19.886 19.000 -0.093 0.000 1.269 200 A HN 0.873 nan 8.150 nan 0.000 0.469 201 H N -0.959 118.058 119.070 -0.088 0.000 2.567 201 H HA 0.738 5.297 4.556 0.006 0.000 0.345 201 H C -1.024 174.261 175.328 -0.071 0.000 1.169 201 H CA -0.346 55.667 56.048 -0.059 0.000 1.227 201 H CB 1.703 31.396 29.762 -0.116 0.000 1.607 201 H HN 0.527 nan 8.280 nan 0.000 0.534 202 L N 2.125 123.444 121.223 0.159 0.000 2.562 202 L HA 0.339 4.682 4.340 0.006 0.000 0.266 202 L C -1.856 175.255 176.870 0.402 0.000 0.949 202 L CA -0.406 54.514 54.840 0.134 0.000 0.879 202 L CB 1.174 43.275 42.059 0.070 0.000 1.278 202 L HN 0.676 nan 8.230 nan 0.000 0.404 203 H N 4.390 123.475 119.070 0.024 0.000 2.646 203 H HA 0.939 5.498 4.556 0.006 0.000 0.328 203 H C -0.611 174.714 175.328 -0.005 0.000 0.998 203 H CA -0.249 55.806 56.048 0.012 0.000 1.225 203 H CB 1.656 31.422 29.762 0.006 0.000 1.457 203 H HN 0.837 nan 8.280 nan 0.000 0.505 204 A N 4.235 127.108 122.820 0.088 0.000 2.606 204 A HA 0.652 4.976 4.320 0.006 0.000 0.293 204 A C -2.971 174.619 177.584 0.011 0.000 1.082 204 A CA -1.778 50.282 52.037 0.038 0.000 0.685 204 A CB 1.317 20.331 19.000 0.023 0.000 1.284 204 A HN 0.381 nan 8.150 nan 0.000 0.408 205 P HA 0.251 nan 4.420 nan 0.000 0.270 205 P C -0.140 177.159 177.300 -0.001 0.000 1.223 205 P CA 0.232 63.327 63.100 -0.008 0.000 0.785 205 P CB 0.330 32.025 31.700 -0.008 0.000 0.923 206 T N 1.833 116.389 114.554 0.003 0.000 2.853 206 T HA 0.361 4.714 4.350 0.006 0.000 0.298 206 T C 1.349 176.055 174.700 0.011 0.000 0.978 206 T CA 1.288 63.402 62.100 0.022 0.000 1.152 206 T CB -0.411 68.473 68.868 0.027 0.000 0.914 206 T HN 0.801 nan 8.240 nan 0.000 0.539 207 G N 2.668 111.475 108.800 0.012 0.000 2.176 207 G HA2 -0.333 3.630 3.960 0.006 0.000 0.253 207 G HA3 -0.333 3.630 3.960 0.006 0.000 0.253 207 G C 1.065 175.935 174.900 -0.050 0.000 0.979 207 G CA 0.395 45.480 45.100 -0.024 0.000 0.641 207 G HN 0.924 nan 8.290 nan 0.000 0.530 208 S N -0.165 115.515 115.700 -0.032 0.000 2.607 208 S HA 0.422 4.895 4.470 0.006 0.000 0.224 208 S C 2.069 176.644 174.600 -0.042 0.000 0.969 208 S CA 1.288 59.469 58.200 -0.031 0.000 0.927 208 S CB 0.287 63.476 63.200 -0.018 0.000 0.772 208 S HN 2.344 nan 8.310 nan 0.000 0.533 209 G N 2.225 110.984 108.800 -0.068 0.000 2.184 209 G HA2 -0.290 3.673 3.960 0.006 0.000 0.206 209 G HA3 -0.290 3.673 3.960 0.006 0.000 0.206 209 G C 0.734 175.587 174.900 -0.078 0.000 0.995 209 G CA 0.099 45.155 45.100 -0.074 0.000 0.651 209 G HN 0.668 nan 8.290 nan 0.000 0.511 210 K N 0.291 120.650 120.400 -0.068 0.000 2.283 210 K HA 0.229 4.552 4.320 0.006 0.000 0.202 210 K C 1.682 178.218 176.600 -0.108 0.000 1.048 210 K CA 1.896 58.142 56.287 -0.068 0.000 0.948 210 K CB -0.014 32.467 32.500 -0.031 0.000 0.742 210 K HN 0.223 nan 8.250 nan 0.000 0.458 211 S N -0.189 115.405 115.700 -0.176 0.000 2.559 211 S HA 0.060 4.533 4.470 0.006 0.000 0.226 211 S C 0.917 175.341 174.600 -0.294 0.000 1.000 211 S CA 0.220 58.209 58.200 -0.352 0.000 0.948 211 S CB 0.880 63.649 63.200 -0.718 0.000 0.870 211 S HN 0.660 nan 8.310 nan 0.000 0.497 212 T N -0.594 113.886 114.554 -0.123 0.000 3.467 212 T HA 0.282 4.636 4.350 0.006 0.000 0.258 212 T C 1.383 176.127 174.700 0.074 0.000 0.999 212 T CA -0.193 61.939 62.100 0.054 0.000 1.148 212 T CB -0.186 68.706 68.868 0.039 0.000 1.186 212 T HN -0.011 nan 8.240 nan 0.000 0.401 213 K N 0.902 121.314 120.400 0.019 0.000 2.155 213 K HA 0.190 4.513 4.320 0.006 0.000 0.203 213 K C 2.237 178.767 176.600 -0.117 0.000 1.052 213 K CA 0.855 57.112 56.287 -0.049 0.000 0.948 213 K CB -0.251 32.246 32.500 -0.004 0.000 0.728 213 K HN 0.144 nan 8.250 nan 0.000 0.448 214 V N 1.636 121.473 119.914 -0.128 0.000 2.261 214 V HA -0.166 3.957 4.120 0.006 0.000 0.246 214 V C -1.123 174.832 176.094 -0.232 0.000 1.047 214 V CA 1.810 63.966 62.300 -0.241 0.000 1.015 214 V CB -0.832 30.876 31.823 -0.192 0.000 0.642 214 V HN 0.173 nan 8.190 nan 0.000 0.446 215 P HA -0.146 nan 4.420 nan 0.000 0.216 215 P C 1.548 178.884 177.300 0.059 0.000 1.150 215 P CA 1.892 65.040 63.100 0.079 0.000 0.837 215 P CB -0.144 31.554 31.700 -0.003 0.000 0.786 216 A N -0.358 122.457 122.820 -0.010 0.000 2.015 216 A HA -0.033 4.291 4.320 0.006 0.000 0.219 216 A C 2.225 179.782 177.584 -0.044 0.000 1.163 216 A CA 1.817 53.832 52.037 -0.037 0.000 0.646 216 A CB -1.366 17.538 19.000 -0.159 0.000 0.806 216 A HN 0.207 nan 8.150 nan 0.000 0.448 217 A N -1.648 121.116 122.820 -0.094 0.000 1.935 217 A HA 0.121 4.444 4.320 0.006 0.000 0.214 217 A C 2.011 179.607 177.584 0.019 0.000 1.178 217 A CA 1.062 53.041 52.037 -0.096 0.000 0.640 217 A CB -0.613 18.265 19.000 -0.203 0.000 0.825 217 A HN 0.471 nan 8.150 nan 0.000 0.447 218 Y N 0.184 120.514 120.300 0.051 0.000 2.145 218 Y HA -0.098 4.455 4.550 0.006 0.000 0.286 218 Y C 2.954 178.977 175.900 0.204 0.000 1.145 218 Y CA 0.543 58.737 58.100 0.157 0.000 1.148 218 Y CB -0.944 37.554 38.460 0.063 0.000 0.981 218 Y HN 0.321 nan 8.280 nan 0.000 0.507 219 A N 0.039 123.020 122.820 0.268 0.000 1.877 219 A HA -0.133 4.191 4.320 0.006 0.000 0.216 219 A C 2.451 180.083 177.584 0.080 0.000 1.186 219 A CA 1.913 54.041 52.037 0.151 0.000 0.620 219 A CB -1.296 17.764 19.000 0.100 0.000 0.822 219 A HN 0.380 nan 8.150 nan 0.000 0.443 220 A N -1.124 121.733 122.820 0.063 0.000 2.131 220 A HA -0.193 4.130 4.320 0.006 0.000 0.220 220 A C 1.959 179.548 177.584 0.008 0.000 1.158 220 A CA 1.672 53.723 52.037 0.022 0.000 0.665 220 A CB -0.437 18.568 19.000 0.007 0.000 0.795 220 A HN 0.685 nan 8.150 nan 0.000 0.460 221 Q N -2.311 117.511 119.800 0.037 0.000 2.392 221 Q HA 0.285 4.629 4.340 0.006 0.000 0.203 221 Q C 1.122 176.924 176.000 -0.330 0.000 0.917 221 Q CA 0.446 56.226 55.803 -0.040 0.000 0.939 221 Q CB 0.324 29.185 28.738 0.204 0.000 1.063 221 Q HN 0.854 nan 8.270 nan 0.000 0.516 222 G N -0.367 108.279 108.800 -0.257 0.000 2.179 222 G HA2 -0.236 3.728 3.960 0.006 0.000 0.220 222 G HA3 -0.236 3.728 3.960 0.006 0.000 0.220 222 G C -0.442 174.247 174.900 -0.351 0.000 0.990 222 G CA -0.454 44.455 45.100 -0.320 0.000 0.646 222 G HN 0.213 nan 8.290 nan 0.000 0.517 223 Y N 0.625 120.945 120.300 0.034 0.000 2.316 223 Y HA 0.645 5.199 4.550 0.006 0.000 0.324 223 Y C 0.974 176.893 175.900 0.032 0.000 1.267 223 Y CA -0.558 57.550 58.100 0.013 0.000 1.311 223 Y CB 0.859 39.300 38.460 -0.031 0.000 1.267 223 Y HN -0.027 nan 8.280 nan 0.000 0.516 224 K N 1.581 122.111 120.400 0.216 0.000 2.213 224 K HA 0.621 4.945 4.320 0.006 0.000 0.270 224 K C -1.453 175.299 176.600 0.253 0.000 1.002 224 K CA -0.620 55.794 56.287 0.211 0.000 0.868 224 K CB 1.411 34.008 32.500 0.162 0.000 1.093 224 K HN 0.350 nan 8.250 nan 0.000 0.454 225 V N 4.165 124.176 119.914 0.162 0.000 2.540 225 V HA 0.400 4.523 4.120 0.006 0.000 0.302 225 V C -0.955 174.904 176.094 -0.391 0.000 1.035 225 V CA -1.075 61.176 62.300 -0.082 0.000 0.873 225 V CB 1.546 33.322 31.823 -0.078 0.000 0.992 225 V HN 0.550 nan 8.190 nan 0.000 0.428 226 L N 5.795 126.593 121.223 -0.709 0.000 2.333 226 L HA 0.780 5.124 4.340 0.006 0.000 0.280 226 L C -0.722 175.768 176.870 -0.633 0.000 1.004 226 L CA -0.066 54.199 54.840 -0.958 0.000 0.820 226 L CB 1.841 43.059 42.059 -1.401 0.000 1.247 226 L HN 0.468 nan 8.230 nan 0.000 0.416 227 V N 6.583 126.120 119.914 -0.627 0.000 2.378 227 V HA 0.455 4.578 4.120 0.006 0.000 0.288 227 V C -0.130 175.723 176.094 -0.401 0.000 1.016 227 V CA -0.518 61.472 62.300 -0.516 0.000 0.840 227 V CB 1.450 32.860 31.823 -0.688 0.000 0.994 227 V HN 0.612 nan 8.190 nan 0.000 0.431 228 L N 5.063 126.019 121.223 -0.444 0.000 2.295 228 L HA 0.645 4.989 4.340 0.006 0.000 0.285 228 L C -0.035 176.415 176.870 -0.700 0.000 1.035 228 L CA -0.222 54.218 54.840 -0.666 0.000 0.806 228 L CB 1.537 43.000 42.059 -0.994 0.000 1.214 228 L HN 0.624 nan 8.230 nan 0.000 0.426 229 N N 2.995 121.336 118.700 -0.600 0.000 2.277 229 N HA 0.359 5.103 4.740 0.006 0.000 0.286 229 N C -2.429 172.973 175.510 -0.180 0.000 1.140 229 N CA -1.532 51.361 53.050 -0.260 0.000 0.799 229 N CB 3.300 41.867 38.487 0.133 0.000 1.596 229 N HN 0.132 nan 8.380 nan 0.000 0.473 230 P HA -0.037 nan 4.420 nan 0.000 0.222 230 P C 0.121 177.443 177.300 0.036 0.000 1.147 230 P CA 0.909 64.095 63.100 0.144 0.000 0.790 230 P CB 0.240 32.014 31.700 0.123 0.000 0.780 231 S N -0.931 114.767 115.700 -0.004 0.000 2.503 231 S HA 0.305 4.778 4.470 0.006 0.000 0.301 231 S C 0.934 175.497 174.600 -0.061 0.000 1.087 231 S CA -0.620 57.559 58.200 -0.036 0.000 1.042 231 S CB 1.643 64.813 63.200 -0.051 0.000 1.043 231 S HN -0.094 nan 8.310 nan 0.000 0.489 232 V N 3.420 123.301 119.914 -0.056 0.000 2.719 232 V HA 0.189 4.312 4.120 0.006 0.000 0.252 232 V C 2.190 178.228 176.094 -0.095 0.000 1.065 232 V CA 1.925 64.189 62.300 -0.059 0.000 1.086 232 V CB -1.226 30.574 31.823 -0.038 0.000 0.700 232 V HN 0.983 nan 8.190 nan 0.000 0.467 233 A N 0.789 123.546 122.820 -0.105 0.000 1.873 233 A HA 0.094 4.417 4.320 0.006 0.000 0.215 233 A C 2.552 179.994 177.584 -0.236 0.000 1.186 233 A CA 2.255 54.214 52.037 -0.131 0.000 0.616 233 A CB -1.217 17.723 19.000 -0.100 0.000 0.823 233 A HN 1.003 nan 8.150 nan 0.000 0.442 234 A N -0.928 121.715 122.820 -0.294 0.000 1.883 234 A HA -0.124 4.200 4.320 0.006 0.000 0.217 234 A C 2.331 179.363 177.584 -0.921 0.000 1.186 234 A CA 2.464 54.146 52.037 -0.591 0.000 0.624 234 A CB -1.442 17.288 19.000 -0.449 0.000 0.822 234 A HN 0.428 nan 8.150 nan 0.000 0.444 235 T N 0.525 114.808 114.554 -0.452 0.000 2.652 235 T HA -0.138 4.215 4.350 0.006 0.000 0.267 235 T C 1.837 176.420 174.700 -0.194 0.000 1.039 235 T CA 1.600 63.596 62.100 -0.172 0.000 1.153 235 T CB -0.447 68.427 68.868 0.011 0.000 0.863 235 T HN 0.358 nan 8.240 nan 0.000 0.428 236 L N 0.520 121.642 121.223 -0.168 0.000 2.046 236 L HA -0.054 4.290 4.340 0.006 0.000 0.208 236 L C 3.020 179.790 176.870 -0.166 0.000 1.077 236 L CA 1.405 56.175 54.840 -0.117 0.000 0.747 236 L CB -1.055 40.952 42.059 -0.087 0.000 0.896 236 L HN 0.387 nan 8.230 nan 0.000 0.432 237 G N -0.209 108.426 108.800 -0.274 0.000 2.440 237 G HA2 -0.279 3.684 3.960 0.006 0.000 0.218 237 G HA3 -0.279 3.684 3.960 0.006 0.000 0.218 237 G C 1.303 176.079 174.900 -0.208 0.000 1.154 237 G CA 0.500 45.444 45.100 -0.260 0.000 0.767 237 G HN 0.172 nan 8.290 nan 0.000 0.552 238 F N 1.682 121.483 119.950 -0.250 0.000 2.126 238 F HA 0.028 4.558 4.527 0.006 0.000 0.299 238 F C 2.863 178.434 175.800 -0.383 0.000 1.096 238 F CA 0.542 58.272 58.000 -0.450 0.000 1.255 238 F CB -1.048 37.286 39.000 -1.110 0.000 0.997 238 F HN 0.183 nan 8.300 nan 0.000 0.479 239 G N -0.398 108.313 108.800 -0.148 0.000 2.422 239 G HA2 -0.124 3.839 3.960 0.006 0.000 0.218 239 G HA3 -0.124 3.839 3.960 0.006 0.000 0.218 239 G C 1.837 176.745 174.900 0.014 0.000 1.140 239 G CA 1.019 46.098 45.100 -0.035 0.000 0.775 239 G HN 0.278 nan 8.290 nan 0.000 0.545 240 V N -0.219 119.699 119.914 0.007 0.000 2.323 240 V HA -0.146 3.978 4.120 0.006 0.000 0.244 240 V C 2.215 178.324 176.094 0.024 0.000 1.041 240 V CA 1.669 63.975 62.300 0.010 0.000 1.025 240 V CB -0.671 31.153 31.823 0.001 0.000 0.656 240 V HN 0.490 nan 8.190 nan 0.000 0.451 241 Y N 0.058 120.343 120.300 -0.024 0.000 2.089 241 Y HA -0.262 4.291 4.550 0.006 0.000 0.282 241 Y C 2.601 178.511 175.900 0.016 0.000 1.139 241 Y CA 1.951 60.046 58.100 -0.007 0.000 1.123 241 Y CB -0.254 38.224 38.460 0.031 0.000 0.980 241 Y HN 0.066 nan 8.280 nan 0.000 0.493 242 M N 0.234 119.902 119.600 0.113 0.000 2.106 242 M HA -0.230 4.253 4.480 0.006 0.000 0.259 242 M C 2.397 178.684 176.300 -0.022 0.000 1.068 242 M CA 2.220 57.585 55.300 0.109 0.000 1.100 242 M CB -1.661 31.085 32.600 0.243 0.000 1.351 242 M HN 0.553 nan 8.290 nan 0.000 0.404 243 S N -0.700 114.984 115.700 -0.026 0.000 2.461 243 S HA -0.013 4.461 4.470 0.006 0.000 0.228 243 S C 1.705 176.248 174.600 -0.096 0.000 1.005 243 S CA 0.496 58.677 58.200 -0.032 0.000 0.942 243 S CB -0.112 63.087 63.200 -0.002 0.000 0.776 243 S HN 0.431 nan 8.310 nan 0.000 0.514 244 K N 0.823 121.120 120.400 -0.172 0.000 2.334 244 K HA 0.383 4.707 4.320 0.006 0.000 0.195 244 K C 2.001 178.424 176.600 -0.296 0.000 1.045 244 K CA 0.797 56.974 56.287 -0.184 0.000 1.004 244 K CB 0.030 32.445 32.500 -0.142 0.000 0.837 244 K HN 0.460 nan 8.250 nan 0.000 0.510 245 A N 0.267 122.760 122.820 -0.546 0.000 2.014 245 A HA 0.041 4.364 4.320 0.006 0.000 0.210 245 A C 1.105 178.255 177.584 -0.722 0.000 1.188 245 A CA 0.630 52.206 52.037 -0.769 0.000 0.731 245 A CB -0.132 18.005 19.000 -1.437 0.000 0.858 245 A HN 0.279 nan 8.150 nan 0.000 0.464 246 H N -2.375 116.551 119.070 -0.240 0.000 3.170 246 H HA 0.364 4.923 4.556 0.006 0.000 0.264 246 H C 1.283 176.575 175.328 -0.060 0.000 1.113 246 H CA 0.290 56.271 56.048 -0.111 0.000 1.194 246 H CB 0.933 30.653 29.762 -0.069 0.000 1.553 246 H HN 0.577 nan 8.280 nan 0.000 0.538 247 G N 1.389 110.199 108.800 0.018 0.000 2.143 247 G HA2 -0.280 3.683 3.960 0.006 0.000 0.248 247 G HA3 -0.280 3.683 3.960 0.006 0.000 0.248 247 G C -0.110 174.817 174.900 0.046 0.000 0.991 247 G CA 0.193 45.306 45.100 0.020 0.000 0.689 247 G HN 0.281 nan 8.290 nan 0.000 0.522 248 I N 1.290 121.902 120.570 0.071 0.000 2.339 248 I HA 0.319 4.492 4.170 0.006 0.000 0.290 248 I C -0.696 175.474 176.117 0.089 0.000 0.994 248 I CA -0.667 60.685 61.300 0.088 0.000 1.191 248 I CB 1.436 39.509 38.000 0.121 0.000 1.343 248 I HN -0.079 nan 8.210 nan 0.000 0.458 249 D N 8.945 129.393 120.400 0.080 0.000 2.485 249 D HA 0.273 4.917 4.640 0.006 0.000 0.221 249 D C -2.326 174.040 176.300 0.111 0.000 1.112 249 D CA -1.177 52.872 54.000 0.082 0.000 0.911 249 D CB 1.033 41.867 40.800 0.057 0.000 1.019 249 D HN 0.160 nan 8.370 nan 0.000 0.516 250 P HA 0.074 nan 4.420 nan 0.000 0.274 250 P C -0.070 177.332 177.300 0.170 0.000 1.256 250 P CA -0.527 62.695 63.100 0.204 0.000 0.795 250 P CB 0.859 32.792 31.700 0.388 0.000 1.038 251 N N 1.144 119.940 118.700 0.160 0.000 2.488 251 N HA 0.209 4.952 4.740 0.006 0.000 0.274 251 N C -0.445 175.164 175.510 0.166 0.000 1.111 251 N CA 0.090 53.221 53.050 0.135 0.000 0.974 251 N CB 0.370 38.933 38.487 0.127 0.000 1.089 251 N HN 0.257 nan 8.380 nan 0.000 0.465 252 I N 2.379 123.032 120.570 0.138 0.000 2.410 252 I HA 0.300 4.474 4.170 0.006 0.000 0.286 252 I C 0.149 176.329 176.117 0.104 0.000 1.009 252 I CA -0.442 60.944 61.300 0.143 0.000 1.111 252 I CB 1.151 39.215 38.000 0.108 0.000 1.262 252 I HN 0.227 nan 8.210 nan 0.000 0.443 253 R N 4.136 124.699 120.500 0.105 0.000 2.337 253 R HA 0.577 4.921 4.340 0.006 0.000 0.319 253 R C 0.038 176.376 176.300 0.064 0.000 0.954 253 R CA -0.474 55.675 56.100 0.082 0.000 0.840 253 R CB 2.132 32.487 30.300 0.092 0.000 1.164 253 R HN 0.753 nan 8.270 nan 0.000 0.472 254 T N -2.178 112.404 114.554 0.047 0.000 2.858 254 T HA 0.369 4.723 4.350 0.006 0.000 0.285 254 T C 1.174 175.889 174.700 0.025 0.000 1.052 254 T CA -0.584 61.533 62.100 0.029 0.000 1.009 254 T CB 1.752 70.628 68.868 0.012 0.000 1.241 254 T HN 0.455 nan 8.240 nan 0.000 0.542 255 G N -0.304 108.500 108.800 0.008 0.000 2.625 255 G HA2 0.069 4.032 3.960 0.006 0.000 0.214 255 G HA3 0.069 4.032 3.960 0.006 0.000 0.214 255 G C 1.054 175.957 174.900 0.004 0.000 1.132 255 G CA 0.575 45.675 45.100 -0.000 0.000 0.782 255 G HN 0.555 nan 8.290 nan 0.000 0.538 256 V N 0.180 120.099 119.914 0.008 0.000 2.492 256 V HA 0.229 4.352 4.120 0.006 0.000 0.241 256 V C 1.254 177.361 176.094 0.021 0.000 1.041 256 V CA 1.511 63.818 62.300 0.011 0.000 1.057 256 V CB -0.128 31.699 31.823 0.006 0.000 0.711 256 V HN 0.619 nan 8.190 nan 0.000 0.468 257 R N -0.543 119.971 120.500 0.024 0.000 2.716 257 R HA 0.750 5.094 4.340 0.006 0.000 0.271 257 R C -1.419 174.904 176.300 0.039 0.000 1.028 257 R CA -0.409 55.710 56.100 0.031 0.000 0.883 257 R CB 1.923 32.239 30.300 0.027 0.000 1.250 257 R HN 0.036 nan 8.270 nan 0.000 0.465 258 A N 2.071 124.917 122.820 0.044 0.000 2.318 258 A HA 0.654 4.978 4.320 0.006 0.000 0.317 258 A C -0.707 176.909 177.584 0.053 0.000 1.159 258 A CA -0.909 51.160 52.037 0.054 0.000 0.799 258 A CB 0.764 19.799 19.000 0.058 0.000 1.194 258 A HN 0.609 nan 8.150 nan 0.000 0.479 259 I N 2.258 122.864 120.570 0.060 0.000 2.362 259 I HA 0.357 4.531 4.170 0.006 0.000 0.289 259 I C -0.211 175.946 176.117 0.066 0.000 0.994 259 I CA -0.063 61.271 61.300 0.057 0.000 1.158 259 I CB 2.176 40.209 38.000 0.054 0.000 1.315 259 I HN 0.558 nan 8.210 nan 0.000 0.451 260 T N 3.102 117.690 114.554 0.057 0.000 2.792 260 T HA 0.304 4.657 4.350 0.006 0.000 0.280 260 T C 0.786 175.518 174.700 0.052 0.000 0.990 260 T CA -0.518 61.618 62.100 0.060 0.000 0.960 260 T CB 1.600 70.500 68.868 0.053 0.000 0.939 260 T HN 0.788 nan 8.240 nan 0.000 0.439 261 T N -1.053 113.536 114.554 0.058 0.000 2.955 261 T HA 0.428 4.781 4.350 0.006 0.000 0.251 261 T C 1.591 176.318 174.700 0.045 0.000 1.002 261 T CA 0.638 62.768 62.100 0.050 0.000 0.970 261 T CB 0.178 69.080 68.868 0.057 0.000 1.091 261 T HN 1.063 nan 8.240 nan 0.000 0.495 262 G N 0.866 109.696 108.800 0.051 0.000 2.148 262 G HA2 0.035 3.999 3.960 0.006 0.000 0.203 262 G HA3 0.035 3.999 3.960 0.006 0.000 0.203 262 G C 0.434 175.364 174.900 0.048 0.000 0.993 262 G CA -0.193 44.932 45.100 0.041 0.000 0.661 262 G HN 0.977 nan 8.290 nan 0.000 0.518 263 G N 0.240 109.079 108.800 0.066 0.000 2.527 263 G HA2 0.536 4.499 3.960 0.006 0.000 0.248 263 G HA3 0.536 4.499 3.960 0.006 0.000 0.248 263 G C -0.459 174.491 174.900 0.083 0.000 1.231 263 G CA -0.255 44.890 45.100 0.074 0.000 0.838 263 G HN 0.126 nan 8.290 nan 0.000 0.570 264 P HA 0.109 nan 4.420 nan 0.000 0.245 264 P C 0.098 177.469 177.300 0.119 0.000 1.212 264 P CA 0.436 63.592 63.100 0.094 0.000 0.774 264 P CB 0.175 31.919 31.700 0.074 0.000 0.999 265 I N -0.823 119.800 120.570 0.090 0.000 2.474 265 I HA 0.341 4.515 4.170 0.006 0.000 0.294 265 I C -0.178 175.938 176.117 -0.002 0.000 1.005 265 I CA -0.425 60.878 61.300 0.005 0.000 1.113 265 I CB 2.356 40.355 38.000 -0.001 0.000 1.289 265 I HN -0.368 nan 8.210 nan 0.000 0.436 266 T N 4.407 118.865 114.554 -0.160 0.000 2.879 266 T HA 0.470 4.823 4.350 0.006 0.000 0.290 266 T C -1.115 173.395 174.700 -0.316 0.000 0.993 266 T CA -0.513 61.531 62.100 -0.093 0.000 0.975 266 T CB 0.757 69.646 68.868 0.036 0.000 0.981 266 T HN 0.161 nan 8.240 nan 0.000 0.439 267 Y N 1.634 121.932 120.300 -0.003 0.000 2.328 267 Y HA 0.638 5.192 4.550 0.006 0.000 0.337 267 Y C 0.731 176.626 175.900 -0.008 0.000 1.008 267 Y CA -0.219 57.879 58.100 -0.003 0.000 1.129 267 Y CB 1.839 40.364 38.460 0.109 0.000 1.185 267 Y HN 0.598 nan 8.280 nan 0.000 0.476 268 S N 1.277 117.002 115.700 0.042 0.000 2.618 268 S HA 0.579 5.053 4.470 0.006 0.000 0.277 268 S C -0.747 173.822 174.600 -0.052 0.000 1.138 268 S CA -0.608 57.603 58.200 0.019 0.000 0.844 268 S CB 1.514 64.722 63.200 0.012 0.000 1.127 268 S HN 0.536 nan 8.310 nan 0.000 0.474 269 T N 2.444 116.986 114.554 -0.021 0.000 2.913 269 T HA 0.367 4.720 4.350 0.006 0.000 0.287 269 T C 0.286 174.965 174.700 -0.035 0.000 1.008 269 T CA 0.009 62.080 62.100 -0.049 0.000 1.067 269 T CB 0.383 69.254 68.868 0.005 0.000 0.996 269 T HN 0.591 nan 8.240 nan 0.000 0.513 270 Y N 1.787 122.100 120.300 0.021 0.000 2.181 270 Y HA 0.011 4.565 4.550 0.006 0.000 0.288 270 Y C 2.545 178.489 175.900 0.073 0.000 1.146 270 Y CA 1.548 59.672 58.100 0.041 0.000 1.164 270 Y CB -0.751 37.694 38.460 -0.025 0.000 0.982 270 Y HN 0.810 nan 8.280 nan 0.000 0.515 271 G N -0.658 108.239 108.800 0.161 0.000 2.408 271 G HA2 -0.290 3.674 3.960 0.006 0.000 0.217 271 G HA3 -0.290 3.674 3.960 0.006 0.000 0.217 271 G C 1.701 176.645 174.900 0.073 0.000 1.150 271 G CA 1.165 46.315 45.100 0.083 0.000 0.776 271 G HN 0.256 nan 8.290 nan 0.000 0.542 272 K N 0.369 120.818 120.400 0.083 0.000 2.103 272 K HA 0.008 4.332 4.320 0.006 0.000 0.204 272 K C 1.985 178.638 176.600 0.089 0.000 1.052 272 K CA 0.743 57.076 56.287 0.077 0.000 0.945 272 K CB -0.708 31.835 32.500 0.072 0.000 0.722 272 K HN 0.208 nan 8.250 nan 0.000 0.443 273 F N 1.094 121.028 119.950 -0.027 0.000 2.095 273 F HA -0.140 4.391 4.527 0.006 0.000 0.298 273 F C 1.560 177.316 175.800 -0.073 0.000 1.104 273 F CA 1.668 59.648 58.000 -0.033 0.000 1.232 273 F CB -0.436 38.547 39.000 -0.028 0.000 0.987 273 F HN 0.018 nan 8.300 nan 0.000 0.475 274 L N -0.042 120.996 121.223 -0.307 0.000 2.046 274 L HA -0.180 4.163 4.340 0.006 0.000 0.208 274 L C 2.824 179.431 176.870 -0.439 0.000 1.077 274 L CA 1.217 55.679 54.840 -0.630 0.000 0.747 274 L CB -1.194 40.286 42.059 -0.965 0.000 0.896 274 L HN 0.281 nan 8.230 nan 0.000 0.432 275 A N -0.565 122.190 122.820 -0.107 0.000 1.933 275 A HA -0.226 4.098 4.320 0.006 0.000 0.218 275 A C 1.757 179.360 177.584 0.032 0.000 1.175 275 A CA 1.847 53.975 52.037 0.151 0.000 0.628 275 A CB -0.451 18.654 19.000 0.175 0.000 0.814 275 A HN 0.337 nan 8.150 nan 0.000 0.444 276 D N -1.033 119.330 120.400 -0.061 0.000 2.363 276 D HA 0.225 4.869 4.640 0.006 0.000 0.226 276 D C 1.286 177.503 176.300 -0.137 0.000 1.020 276 D CA 1.118 55.080 54.000 -0.064 0.000 0.892 276 D CB -0.158 40.622 40.800 -0.033 0.000 0.900 276 D HN 0.614 nan 8.370 nan 0.000 0.531 277 G N -0.316 108.357 108.800 -0.213 0.000 2.149 277 G HA2 -0.066 3.898 3.960 0.006 0.000 0.235 277 G HA3 -0.066 3.898 3.960 0.006 0.000 0.235 277 G C 0.866 175.554 174.900 -0.353 0.000 1.018 277 G CA 0.240 45.207 45.100 -0.222 0.000 0.728 277 G HN 0.783 nan 8.290 nan 0.000 0.508 278 G N -1.583 106.775 108.800 -0.737 0.000 2.525 278 G HA2 -0.047 3.917 3.960 0.006 0.000 0.248 278 G HA3 -0.047 3.917 3.960 0.006 0.000 0.248 278 G C 0.609 175.274 174.900 -0.390 0.000 1.238 278 G CA 0.350 44.885 45.100 -0.941 0.000 0.926 278 G HN 1.670 nan 8.290 nan 0.000 0.574 279 C N 0.218 119.526 119.300 0.014 0.000 2.585 279 C HA 0.650 5.114 4.460 0.006 0.000 0.406 279 C C 1.135 176.170 174.990 0.075 0.000 1.312 279 C CA 0.491 59.619 59.018 0.183 0.000 1.924 279 C CB 0.656 28.519 27.740 0.206 0.000 2.578 279 C HN 0.859 nan 8.230 nan 0.000 0.580 280 S N 1.670 117.426 115.700 0.093 0.000 2.438 280 S HA 0.540 5.013 4.470 0.006 0.000 0.316 280 S C 0.534 175.139 174.600 0.007 0.000 1.084 280 S CA -0.306 57.911 58.200 0.027 0.000 1.107 280 S CB 0.420 63.628 63.200 0.013 0.000 0.981 280 S HN 1.115 nan 8.310 nan 0.000 0.466 281 G N 2.753 111.551 108.800 -0.004 0.000 2.134 281 G HA2 0.292 4.255 3.960 0.006 0.000 0.246 281 G HA3 0.292 4.255 3.960 0.006 0.000 0.246 281 G C 1.230 176.112 174.900 -0.031 0.000 1.024 281 G CA 0.311 45.403 45.100 -0.013 0.000 0.895 281 G HN 1.749 nan 8.290 nan 0.000 0.420 282 G N 1.130 109.914 108.800 -0.026 0.000 2.187 282 G HA2 -0.011 3.953 3.960 0.006 0.000 0.261 282 G HA3 -0.011 3.953 3.960 0.006 0.000 0.261 282 G C 1.290 176.128 174.900 -0.104 0.000 1.000 282 G CA 1.317 46.391 45.100 -0.042 0.000 0.718 282 G HN 1.797 nan 8.290 nan 0.000 0.519 283 A N -1.343 121.378 122.820 -0.165 0.000 1.878 283 A HA 0.551 4.874 4.320 0.006 0.000 0.213 283 A C 0.840 178.038 177.584 -0.644 0.000 1.192 283 A CA 1.392 53.166 52.037 -0.438 0.000 0.619 283 A CB 0.121 18.805 19.000 -0.527 0.000 0.837 283 A HN 0.728 nan 8.150 nan 0.000 0.446 284 Y N -1.149 119.161 120.300 0.017 0.000 2.570 284 Y HA 0.413 4.967 4.550 0.006 0.000 0.345 284 Y C 0.432 176.336 175.900 0.006 0.000 1.014 284 Y CA -1.246 56.855 58.100 0.003 0.000 1.063 284 Y CB 1.387 39.834 38.460 -0.022 0.000 1.272 284 Y HN 0.130 nan 8.280 nan 0.000 0.477 285 D N 0.778 121.284 120.400 0.176 0.000 2.324 285 D HA 0.180 4.823 4.640 0.006 0.000 0.212 285 D C 0.022 176.298 176.300 -0.040 0.000 0.984 285 D CA 1.182 55.233 54.000 0.085 0.000 0.885 285 D CB 1.018 41.911 40.800 0.155 0.000 0.996 285 D HN 0.333 nan 8.370 nan 0.000 0.505 286 I N 1.005 121.518 120.570 -0.095 0.000 2.569 286 I HA 0.360 4.533 4.170 0.006 0.000 0.296 286 I C -0.659 175.332 176.117 -0.210 0.000 1.028 286 I CA -0.668 60.479 61.300 -0.255 0.000 1.082 286 I CB 2.922 40.608 38.000 -0.523 0.000 1.264 286 I HN -0.311 nan 8.210 nan 0.000 0.429 287 I N 6.451 126.889 120.570 -0.220 0.000 2.503 287 I HA 0.379 4.553 4.170 0.006 0.000 0.282 287 I C -0.699 175.276 176.117 -0.236 0.000 1.059 287 I CA -0.298 60.852 61.300 -0.250 0.000 1.081 287 I CB 1.672 39.563 38.000 -0.183 0.000 1.210 287 I HN 0.350 nan 8.210 nan 0.000 0.450 288 I N 5.192 125.605 120.570 -0.262 0.000 2.312 288 I HA 0.214 4.388 4.170 0.006 0.000 0.291 288 I C -0.166 175.838 176.117 -0.189 0.000 1.031 288 I CA -0.297 60.886 61.300 -0.195 0.000 1.293 288 I CB 1.094 38.991 38.000 -0.173 0.000 1.403 288 I HN 0.559 nan 8.210 nan 0.000 0.484 289 C N 5.342 124.582 119.300 -0.100 0.000 2.135 289 C HA 0.209 4.672 4.460 0.006 0.000 0.345 289 C C 0.524 175.555 174.990 0.068 0.000 1.067 289 C CA -0.579 58.453 59.018 0.023 0.000 1.517 289 C CB -1.011 26.787 27.740 0.098 0.000 1.923 289 C HN 0.612 nan 8.230 nan 0.000 0.466 290 D N 1.676 122.085 120.400 0.015 0.000 2.357 290 D HA 0.067 4.711 4.640 0.006 0.000 0.242 290 D C 0.711 177.108 176.300 0.161 0.000 1.153 290 D CA 0.471 54.507 54.000 0.060 0.000 0.918 290 D CB 0.599 41.415 40.800 0.027 0.000 1.181 290 D HN 0.660 nan 8.370 nan 0.000 0.435 291 E N 1.002 121.299 120.200 0.162 0.000 2.328 291 E HA -0.269 4.084 4.350 0.006 0.000 0.233 291 E C 1.158 177.779 176.600 0.036 0.000 1.219 291 E CA 0.508 56.999 56.400 0.152 0.000 0.717 291 E CB -2.182 27.574 29.700 0.094 0.000 1.210 291 E HN 0.605 nan 8.360 nan 0.000 0.381 292 C N -0.575 118.795 119.300 0.117 0.000 2.460 292 C HA -0.070 4.393 4.460 0.006 0.000 0.291 292 C C 2.098 177.110 174.990 0.037 0.000 1.493 292 C CA 0.720 59.773 59.018 0.058 0.000 1.748 292 C CB -1.175 26.599 27.740 0.056 0.000 1.656 292 C HN 0.638 nan 8.230 nan 0.000 0.576 293 H N -0.284 118.800 119.070 0.024 0.000 2.539 293 H HA 0.217 4.776 4.556 0.006 0.000 0.269 293 H C 0.430 175.769 175.328 0.018 0.000 0.980 293 H CA 0.364 56.428 56.048 0.025 0.000 1.152 293 H CB -0.604 29.157 29.762 -0.001 0.000 1.407 293 H HN 0.417 nan 8.280 nan 0.000 0.564 294 S N 2.197 117.561 115.700 -0.560 0.000 2.525 294 S HA 0.051 4.524 4.470 0.006 0.000 0.285 294 S C 0.948 175.375 174.600 -0.289 0.000 1.283 294 S CA 0.398 58.337 58.200 -0.435 0.000 1.072 294 S CB 0.765 63.761 63.200 -0.341 0.000 0.867 294 S HN 0.630 nan 8.310 nan 0.000 0.492 295 T N -0.799 113.605 114.554 -0.250 0.000 3.264 295 T HA 0.138 4.491 4.350 0.006 0.000 0.257 295 T C -0.061 174.423 174.700 -0.359 0.000 0.976 295 T CA -0.836 61.047 62.100 -0.362 0.000 0.908 295 T CB -0.558 68.201 68.868 -0.182 0.000 1.082 295 T HN 0.680 nan 8.240 nan 0.000 0.567 296 D N 0.770 120.988 120.400 -0.305 0.000 2.229 296 D HA 0.191 4.834 4.640 0.006 0.000 0.249 296 D C 1.110 177.219 176.300 -0.318 0.000 1.027 296 D CA -0.496 53.354 54.000 -0.250 0.000 0.923 296 D CB 1.813 42.510 40.800 -0.172 0.000 1.174 296 D HN 0.185 nan 8.370 nan 0.000 0.443 297 S N 1.750 117.287 115.700 -0.271 0.000 2.380 297 S HA -0.254 4.219 4.470 0.006 0.000 0.229 297 S C 1.753 176.199 174.600 -0.256 0.000 1.043 297 S CA 1.801 59.836 58.200 -0.274 0.000 1.038 297 S CB -1.078 62.001 63.200 -0.202 0.000 0.872 297 S HN 0.678 nan 8.310 nan 0.000 0.456 298 T N 2.076 116.518 114.554 -0.186 0.000 2.867 298 T HA -0.013 4.340 4.350 0.006 0.000 0.268 298 T C 2.107 176.669 174.700 -0.229 0.000 1.057 298 T CA 1.433 63.453 62.100 -0.132 0.000 1.136 298 T CB -0.484 68.359 68.868 -0.043 0.000 0.874 298 T HN 0.491 nan 8.240 nan 0.000 0.466 299 S N 1.139 116.634 115.700 -0.342 0.000 2.345 299 S HA 0.072 4.545 4.470 0.006 0.000 0.219 299 S C 2.061 176.257 174.600 -0.673 0.000 1.031 299 S CA 0.689 58.478 58.200 -0.685 0.000 0.984 299 S CB -0.366 62.545 63.200 -0.481 0.000 0.874 299 S HN 0.400 nan 8.310 nan 0.000 0.451 300 I N 1.579 121.808 120.570 -0.568 0.000 2.127 300 I HA -0.202 3.971 4.170 0.006 0.000 0.241 300 I C 2.371 178.149 176.117 -0.565 0.000 1.075 300 I CA 1.220 62.070 61.300 -0.751 0.000 1.334 300 I CB -0.334 37.103 38.000 -0.937 0.000 1.040 300 I HN 0.248 nan 8.210 nan 0.000 0.405 301 L N 0.560 121.536 121.223 -0.411 0.000 2.083 301 L HA -0.150 4.193 4.340 0.006 0.000 0.209 301 L C 2.489 179.254 176.870 -0.175 0.000 1.083 301 L CA 1.960 56.635 54.840 -0.276 0.000 0.752 301 L CB -0.931 40.984 42.059 -0.240 0.000 0.899 301 L HN 0.347 nan 8.230 nan 0.000 0.433 302 G N 0.014 108.704 108.800 -0.185 0.000 2.418 302 G HA2 -0.256 3.707 3.960 0.006 0.000 0.217 302 G HA3 -0.256 3.707 3.960 0.006 0.000 0.217 302 G C 1.529 176.450 174.900 0.036 0.000 1.158 302 G CA 0.792 45.911 45.100 0.032 0.000 0.771 302 G HN 0.383 nan 8.290 nan 0.000 0.545 303 I N 1.082 121.543 120.570 -0.181 0.000 2.333 303 I HA 0.027 4.201 4.170 0.006 0.000 0.246 303 I C 3.042 179.226 176.117 0.112 0.000 1.106 303 I CA 0.846 62.131 61.300 -0.024 0.000 1.411 303 I CB -0.315 37.682 38.000 -0.005 0.000 1.082 303 I HN 0.211 nan 8.210 nan 0.000 0.420 304 G N 0.113 108.988 108.800 0.125 0.000 2.450 304 G HA2 -0.222 3.741 3.960 0.006 0.000 0.220 304 G HA3 -0.222 3.741 3.960 0.006 0.000 0.220 304 G C 1.663 176.619 174.900 0.093 0.000 1.130 304 G CA 1.455 46.641 45.100 0.144 0.000 0.760 304 G HN 0.277 nan 8.290 nan 0.000 0.557 305 T N 0.573 115.180 114.554 0.088 0.000 2.737 305 T HA -0.080 4.273 4.350 0.006 0.000 0.265 305 T C 2.559 177.372 174.700 0.189 0.000 1.038 305 T CA 1.120 63.289 62.100 0.116 0.000 1.144 305 T CB -0.229 68.726 68.868 0.144 0.000 0.866 305 T HN 0.059 nan 8.240 nan 0.000 0.434 306 V N 1.540 121.596 119.914 0.236 0.000 2.261 306 V HA -0.123 4.001 4.120 0.006 0.000 0.246 306 V C 2.502 178.678 176.094 0.137 0.000 1.047 306 V CA 1.271 63.682 62.300 0.184 0.000 1.015 306 V CB -0.622 31.228 31.823 0.045 0.000 0.642 306 V HN 0.305 nan 8.190 nan 0.000 0.446 307 L N 0.286 121.582 121.223 0.121 0.000 2.013 307 L HA -0.232 4.112 4.340 0.006 0.000 0.212 307 L C 2.226 179.149 176.870 0.087 0.000 1.073 307 L CA 2.501 57.416 54.840 0.125 0.000 0.753 307 L CB -1.242 40.880 42.059 0.104 0.000 0.890 307 L HN 0.500 nan 8.230 nan 0.000 0.432 308 D N -1.409 119.031 120.400 0.066 0.000 2.097 308 D HA -0.186 4.458 4.640 0.006 0.000 0.197 308 D C 2.011 178.305 176.300 -0.010 0.000 0.984 308 D CA 1.155 55.171 54.000 0.026 0.000 0.826 308 D CB 0.161 40.978 40.800 0.029 0.000 0.973 308 D HN 0.498 nan 8.370 nan 0.000 0.460 309 Q N -0.398 119.412 119.800 0.017 0.000 2.384 309 Q HA 0.292 4.635 4.340 0.006 0.000 0.207 309 Q C 2.049 178.036 176.000 -0.021 0.000 0.904 309 Q CA 0.444 56.246 55.803 -0.002 0.000 0.933 309 Q CB 0.403 29.161 28.738 0.033 0.000 1.077 309 Q HN 0.230 nan 8.270 nan 0.000 0.522 310 A N 2.351 125.168 122.820 -0.004 0.000 1.883 310 A HA -0.294 4.029 4.320 0.006 0.000 0.217 310 A C 2.052 179.537 177.584 -0.165 0.000 1.186 310 A CA 1.871 53.917 52.037 0.014 0.000 0.624 310 A CB -0.498 18.618 19.000 0.194 0.000 0.822 310 A HN 0.460 nan 8.150 nan 0.000 0.444 311 E N -0.868 118.947 120.200 -0.641 0.000 2.051 311 E HA -0.161 4.193 4.350 0.006 0.000 0.192 311 E C 1.974 178.387 176.600 -0.310 0.000 0.991 311 E CA 1.746 57.665 56.400 -0.802 0.000 0.799 311 E CB -0.279 28.648 29.700 -1.289 0.000 0.748 311 E HN 0.520 nan 8.360 nan 0.000 0.449 312 T N 0.500 114.910 114.554 -0.240 0.000 2.759 312 T HA -0.153 4.201 4.350 0.006 0.000 0.269 312 T C 1.726 176.383 174.700 -0.072 0.000 1.042 312 T CA 1.249 63.274 62.100 -0.125 0.000 1.140 312 T CB -0.297 68.516 68.868 -0.093 0.000 0.864 312 T HN 0.346 nan 8.240 nan 0.000 0.455 313 A N 0.263 123.050 122.820 -0.054 0.000 2.209 313 A HA 0.458 4.781 4.320 0.006 0.000 0.212 313 A C 1.984 179.570 177.584 0.003 0.000 1.158 313 A CA 1.048 53.081 52.037 -0.007 0.000 0.742 313 A CB -0.752 18.271 19.000 0.038 0.000 0.790 313 A HN 0.789 nan 8.150 nan 0.000 0.472 314 G N -2.511 106.284 108.800 -0.009 0.000 2.159 314 G HA2 0.134 4.098 3.960 0.006 0.000 0.227 314 G HA3 0.134 4.098 3.960 0.006 0.000 0.227 314 G C 0.307 175.246 174.900 0.066 0.000 0.986 314 G CA 0.129 45.240 45.100 0.019 0.000 0.651 314 G HN 1.560 nan 8.290 nan 0.000 0.523 315 A N 0.097 122.977 122.820 0.100 0.000 2.362 315 A HA 0.731 5.055 4.320 0.006 0.000 0.276 315 A C 1.246 179.022 177.584 0.320 0.000 1.153 315 A CA 0.346 52.491 52.037 0.180 0.000 0.813 315 A CB 0.289 19.417 19.000 0.213 0.000 1.081 315 A HN 0.427 nan 8.150 nan 0.000 0.507 316 R N 0.763 121.363 120.500 0.166 0.000 2.210 316 R HA 0.199 4.543 4.340 0.006 0.000 0.203 316 R C -0.462 175.774 176.300 -0.107 0.000 1.010 316 R CA 0.389 56.558 56.100 0.114 0.000 1.008 316 R CB 0.050 30.361 30.300 0.018 0.000 0.923 316 R HN 0.574 nan 8.270 nan 0.000 0.469 317 L N -0.052 121.058 121.223 -0.187 0.000 2.482 317 L HA 0.413 4.756 4.340 0.006 0.000 0.263 317 L C -1.548 175.142 176.870 -0.301 0.000 0.957 317 L CA -0.770 53.849 54.840 -0.369 0.000 0.836 317 L CB 2.534 44.363 42.059 -0.383 0.000 1.324 317 L HN -0.337 nan 8.230 nan 0.000 0.406 318 V N 5.447 125.144 119.914 -0.361 0.000 2.444 318 V HA 0.550 4.673 4.120 0.006 0.000 0.294 318 V C -0.653 175.305 176.094 -0.226 0.000 1.022 318 V CA -0.568 61.603 62.300 -0.216 0.000 0.850 318 V CB 2.027 33.785 31.823 -0.107 0.000 0.992 318 V HN 0.543 nan 8.190 nan 0.000 0.426 319 V N 6.878 126.680 119.914 -0.187 0.000 2.394 319 V HA 0.417 4.540 4.120 0.006 0.000 0.282 319 V C 0.059 176.064 176.094 -0.148 0.000 1.031 319 V CA -0.498 61.708 62.300 -0.157 0.000 0.881 319 V CB 1.670 33.432 31.823 -0.101 0.000 0.982 319 V HN 0.634 nan 8.190 nan 0.000 0.451 320 L N 5.176 126.272 121.223 -0.211 0.000 2.397 320 L HA 0.552 4.896 4.340 0.006 0.000 0.263 320 L C 0.674 177.527 176.870 -0.029 0.000 1.136 320 L CA -0.160 54.561 54.840 -0.198 0.000 1.019 320 L CB 0.596 42.355 42.059 -0.500 0.000 1.352 320 L HN 0.739 nan 8.230 nan 0.000 0.420 321 A N 2.041 124.872 122.820 0.019 0.000 2.320 321 A HA 0.669 4.992 4.320 0.006 0.000 0.287 321 A C 0.080 177.722 177.584 0.096 0.000 1.181 321 A CA -0.113 51.969 52.037 0.075 0.000 0.831 321 A CB 1.038 20.056 19.000 0.031 0.000 1.102 321 A HN 0.480 nan 8.150 nan 0.000 0.513 322 T N 0.403 115.008 114.554 0.085 0.000 2.885 322 T HA 0.537 4.891 4.350 0.006 0.000 0.322 322 T C 0.223 174.871 174.700 -0.086 0.000 1.387 322 T CA 0.376 62.502 62.100 0.044 0.000 1.041 322 T CB 1.399 70.299 68.868 0.054 0.000 1.287 322 T HN 1.323 nan 8.240 nan 0.000 0.491 323 A N 1.674 124.429 122.820 -0.108 0.000 2.390 323 A HA 0.447 4.771 4.320 0.006 0.000 0.232 323 A C 0.697 178.131 177.584 -0.251 0.000 1.233 323 A CA 0.111 52.067 52.037 -0.136 0.000 0.907 323 A CB 0.301 19.261 19.000 -0.066 0.000 0.967 323 A HN 0.702 nan 8.150 nan 0.000 0.512 324 T N 2.614 116.905 114.554 -0.438 0.000 3.410 324 T HA 0.357 4.710 4.350 0.006 0.000 0.328 324 T C -3.037 171.414 174.700 -0.414 0.000 1.567 324 T CA -1.116 60.688 62.100 -0.494 0.000 1.626 324 T CB 0.969 69.414 68.868 -0.704 0.000 0.939 324 T HN 0.035 nan 8.240 nan 0.000 0.656 325 P HA 0.169 nan 4.420 nan 0.000 0.266 325 P C -2.489 174.759 177.300 -0.087 0.000 1.195 325 P CA -1.070 61.873 63.100 -0.262 0.000 0.768 325 P CB -0.269 31.249 31.700 -0.304 0.000 0.838 326 P HA -0.003 nan 4.420 nan 0.000 0.267 326 P C 1.049 178.359 177.300 0.017 0.000 1.201 326 P CA 1.219 64.344 63.100 0.041 0.000 0.775 326 P CB 0.107 31.853 31.700 0.076 0.000 0.854 327 G N 0.577 109.389 108.800 0.019 0.000 2.184 327 G HA2 -0.265 3.698 3.960 0.006 0.000 0.264 327 G HA3 -0.265 3.698 3.960 0.006 0.000 0.264 327 G C 0.467 175.361 174.900 -0.010 0.000 0.975 327 G CA 0.196 45.299 45.100 0.005 0.000 0.642 327 G HN 0.610 nan 8.290 nan 0.000 0.536 328 S N -0.337 115.349 115.700 -0.022 0.000 2.568 328 S HA 0.500 4.974 4.470 0.006 0.000 0.282 328 S C 0.673 175.252 174.600 -0.034 0.000 1.338 328 S CA 0.261 58.439 58.200 -0.038 0.000 1.045 328 S CB 1.580 64.741 63.200 -0.065 0.000 0.873 328 S HN 1.559 nan 8.310 nan 0.000 0.516 329 V N 0.798 120.689 119.914 -0.038 0.000 2.960 329 V HA 0.649 4.772 4.120 0.006 0.000 0.315 329 V C -0.002 176.062 176.094 -0.051 0.000 1.087 329 V CA -1.001 61.275 62.300 -0.041 0.000 0.982 329 V CB 1.470 33.272 31.823 -0.035 0.000 1.039 329 V HN 0.674 nan 8.190 nan 0.000 0.437 330 T N 3.249 117.766 114.554 -0.061 0.000 2.799 330 T HA 0.454 4.807 4.350 0.006 0.000 0.296 330 T C 0.149 174.811 174.700 -0.064 0.000 0.947 330 T CA 0.200 62.256 62.100 -0.074 0.000 1.141 330 T CB 0.511 69.316 68.868 -0.105 0.000 0.891 330 T HN 1.263 nan 8.240 nan 0.000 0.533 331 V N 2.567 122.451 119.914 -0.050 0.000 2.966 331 V HA 0.696 4.819 4.120 0.006 0.000 0.317 331 V C -2.481 173.594 176.094 -0.031 0.000 1.070 331 V CA -2.720 59.556 62.300 -0.041 0.000 1.008 331 V CB 0.297 32.096 31.823 -0.038 0.000 1.070 331 V HN 0.526 nan 8.190 nan 0.000 0.457 332 P HA 0.210 nan 4.420 nan 0.000 0.266 332 P C -1.067 176.227 177.300 -0.009 0.000 1.195 332 P CA 0.499 63.596 63.100 -0.006 0.000 0.768 332 P CB -0.053 31.643 31.700 -0.007 0.000 0.838 333 H N 3.903 122.955 119.070 -0.031 0.000 2.476 333 H HA 0.244 4.803 4.556 0.006 0.000 0.328 333 H C -1.291 174.035 175.328 -0.003 0.000 1.073 333 H CA -1.864 54.169 56.048 -0.025 0.000 1.229 333 H CB 1.235 30.975 29.762 -0.038 0.000 1.432 333 H HN 0.294 nan 8.280 nan 0.000 0.477 334 P HA -0.121 nan 4.420 nan 0.000 0.218 334 P C 0.193 177.540 177.300 0.079 0.000 1.149 334 P CA 0.996 64.044 63.100 -0.088 0.000 0.817 334 P CB 0.550 32.156 31.700 -0.157 0.000 0.785 335 N N -0.708 118.169 118.700 0.295 0.000 2.270 335 N HA 0.208 4.951 4.740 0.006 0.000 0.198 335 N C 0.214 175.860 175.510 0.227 0.000 1.117 335 N CA 0.169 53.378 53.050 0.266 0.000 0.845 335 N CB 0.158 38.811 38.487 0.276 0.000 0.980 335 N HN 0.252 nan 8.380 nan 0.000 0.486 336 I N -0.011 120.715 120.570 0.260 0.000 2.498 336 I HA 0.243 4.416 4.170 0.006 0.000 0.290 336 I C -0.434 175.772 176.117 0.149 0.000 1.032 336 I CA -1.006 60.383 61.300 0.148 0.000 1.073 336 I CB 2.364 40.394 38.000 0.051 0.000 1.251 336 I HN -0.206 nan 8.210 nan 0.000 0.426 337 E N 5.809 126.093 120.200 0.141 0.000 2.174 337 E HA 0.273 4.626 4.350 0.006 0.000 0.282 337 E C -1.072 175.647 176.600 0.199 0.000 0.992 337 E CA -0.271 56.214 56.400 0.141 0.000 0.803 337 E CB 0.925 30.688 29.700 0.105 0.000 1.090 337 E HN 0.381 nan 8.360 nan 0.000 0.396 338 E N 3.072 123.414 120.200 0.237 0.000 2.133 338 E HA 0.393 4.747 4.350 0.006 0.000 0.274 338 E C -0.929 175.844 176.600 0.289 0.000 0.930 338 E CA -0.892 55.737 56.400 0.382 0.000 0.770 338 E CB 1.778 31.768 29.700 0.484 0.000 1.104 338 E HN 0.199 nan 8.360 nan 0.000 0.403 339 V N 1.657 121.657 119.914 0.144 0.000 2.483 339 V HA 0.426 4.550 4.120 0.006 0.000 0.297 339 V C 0.064 175.885 176.094 -0.456 0.000 1.027 339 V CA -1.062 61.195 62.300 -0.071 0.000 0.855 339 V CB 1.482 33.260 31.823 -0.075 0.000 0.995 339 V HN 0.782 nan 8.190 nan 0.000 0.424 340 A N 5.323 127.802 122.820 -0.568 0.000 2.454 340 A HA 0.598 4.922 4.320 0.006 0.000 0.260 340 A C -0.186 177.108 177.584 -0.483 0.000 1.106 340 A CA -0.230 51.244 52.037 -0.939 0.000 0.780 340 A CB 0.069 18.782 19.000 -0.479 0.000 1.044 340 A HN 0.683 nan 8.150 nan 0.000 0.498 341 L N 2.543 123.490 121.223 -0.461 0.000 2.483 341 L HA 0.231 4.574 4.340 0.006 0.000 0.275 341 L C 1.303 178.093 176.870 -0.134 0.000 1.220 341 L CA 1.000 55.710 54.840 -0.217 0.000 0.833 341 L CB 0.695 42.684 42.059 -0.117 0.000 1.102 341 L HN 0.989 nan 8.230 nan 0.000 0.490 342 S N 1.614 117.270 115.700 -0.074 0.000 2.788 342 S HA 0.461 4.935 4.470 0.006 0.000 0.291 342 S C 0.503 175.099 174.600 -0.007 0.000 1.061 342 S CA -0.678 57.500 58.200 -0.038 0.000 0.923 342 S CB 0.907 64.085 63.200 -0.036 0.000 1.339 342 S HN 0.557 nan 8.310 nan 0.000 0.591 343 N N 0.567 119.267 118.700 0.000 0.000 2.236 343 N HA 0.173 4.917 4.740 0.006 0.000 0.196 343 N C -0.663 174.850 175.510 0.006 0.000 1.114 343 N CA 0.271 53.328 53.050 0.012 0.000 0.859 343 N CB 0.412 38.907 38.487 0.013 0.000 0.982 343 N HN 0.538 nan 8.380 nan 0.000 0.493 344 T N 0.735 115.287 114.554 -0.004 0.000 2.733 344 T HA 0.616 4.970 4.350 0.006 0.000 0.294 344 T C 0.463 175.155 174.700 -0.013 0.000 0.956 344 T CA -0.470 61.625 62.100 -0.008 0.000 0.987 344 T CB 1.557 70.417 68.868 -0.013 0.000 0.920 344 T HN 0.256 nan 8.240 nan 0.000 0.470 345 G N 2.635 111.430 108.800 -0.008 0.000 2.325 345 G HA2 0.337 4.301 3.960 0.006 0.000 0.297 345 G HA3 0.337 4.301 3.960 0.006 0.000 0.297 345 G C -0.293 174.604 174.900 -0.004 0.000 1.448 345 G CA -0.694 44.398 45.100 -0.013 0.000 0.838 345 G HN 0.394 nan 8.290 nan 0.000 0.579 346 E N -0.415 119.781 120.200 -0.007 0.000 2.075 346 E HA 0.198 4.552 4.350 0.006 0.000 0.190 346 E C 1.203 177.808 176.600 0.008 0.000 0.969 346 E CA 0.553 56.953 56.400 -0.001 0.000 0.815 346 E CB 0.090 29.787 29.700 -0.004 0.000 0.776 346 E HN 0.544 nan 8.360 nan 0.000 0.457 347 I N 3.635 124.208 120.570 0.005 0.000 2.436 347 I HA 0.134 4.308 4.170 0.006 0.000 0.289 347 I C -2.222 173.930 176.117 0.058 0.000 1.083 347 I CA -1.995 59.318 61.300 0.022 0.000 1.372 347 I CB 0.408 38.408 38.000 -0.001 0.000 1.408 347 I HN -0.140 nan 8.210 nan 0.000 0.516 348 P HA 0.204 nan 4.420 nan 0.000 0.279 348 P C -0.860 176.561 177.300 0.202 0.000 1.239 348 P CA -0.157 63.001 63.100 0.097 0.000 0.789 348 P CB 0.507 32.234 31.700 0.045 0.000 0.933 349 F N 4.403 124.361 119.950 0.014 0.000 3.228 349 F HA 0.297 4.825 4.527 0.002 0.000 0.385 349 F C -0.891 175.022 175.800 0.189 0.000 1.247 349 F CA -0.482 57.559 58.000 0.068 0.000 1.211 349 F CB 0.294 39.372 39.000 0.130 0.000 1.719 349 F HN 0.261 nan 8.300 nan 0.000 0.630 350 Y N 3.506 123.655 120.300 -0.252 0.000 3.477 350 Y HA -0.105 4.451 4.550 0.011 0.000 0.216 350 Y C 1.354 177.198 175.900 -0.094 0.000 1.296 350 Y CA 1.167 59.112 58.100 -0.258 0.000 1.535 350 Y CB -1.241 36.926 38.460 -0.487 0.000 1.482 350 Y HN 1.136 nan 8.280 nan 0.000 0.597 351 G N -1.859 106.963 108.800 0.037 0.000 2.241 351 G HA2 -0.295 3.669 3.960 0.006 0.000 0.244 351 G HA3 -0.295 3.669 3.960 0.006 0.000 0.244 351 G C 0.634 175.572 174.900 0.063 0.000 0.998 351 G CA 0.485 45.612 45.100 0.046 0.000 0.621 351 G HN 0.282 nan 8.290 nan 0.000 0.519 352 K N 0.130 120.592 120.400 0.104 0.000 2.380 352 K HA 0.944 5.267 4.320 0.006 0.000 0.243 352 K C -0.029 176.649 176.600 0.129 0.000 1.071 352 K CA 0.056 56.407 56.287 0.106 0.000 0.942 352 K CB 1.543 34.120 32.500 0.128 0.000 1.324 352 K HN 1.054 nan 8.250 nan 0.000 0.517 353 A N 0.653 123.533 122.820 0.099 0.000 2.520 353 A HA 0.648 4.972 4.320 0.006 0.000 0.298 353 A C -1.035 176.567 177.584 0.030 0.000 1.051 353 A CA -0.705 51.381 52.037 0.082 0.000 0.690 353 A CB 0.748 19.773 19.000 0.041 0.000 1.281 353 A HN 0.526 nan 8.150 nan 0.000 0.402 354 I N 2.664 123.235 120.570 0.001 0.000 2.321 354 I HA 0.336 4.510 4.170 0.006 0.000 0.291 354 I C -2.385 173.691 176.117 -0.067 0.000 0.998 354 I CA -2.109 59.141 61.300 -0.083 0.000 1.227 354 I CB 1.945 39.840 38.000 -0.174 0.000 1.368 354 I HN 0.333 nan 8.210 nan 0.000 0.466 355 P HA 0.193 nan 4.420 nan 0.000 0.280 355 P C 0.833 178.093 177.300 -0.066 0.000 1.244 355 P CA -0.239 62.828 63.100 -0.055 0.000 0.784 355 P CB 1.288 32.955 31.700 -0.055 0.000 0.913 356 I N 3.037 123.580 120.570 -0.045 0.000 2.286 356 I HA -0.303 3.870 4.170 0.006 0.000 0.248 356 I C 1.752 177.844 176.117 -0.040 0.000 1.115 356 I CA 1.603 62.879 61.300 -0.040 0.000 1.392 356 I CB -0.050 37.938 38.000 -0.020 0.000 1.065 356 I HN 0.410 nan 8.210 nan 0.000 0.418 357 E N -0.261 119.917 120.200 -0.036 0.000 2.209 357 E HA -0.205 4.148 4.350 0.006 0.000 0.196 357 E C 1.955 178.525 176.600 -0.050 0.000 0.993 357 E CA 1.324 57.706 56.400 -0.029 0.000 0.819 357 E CB -0.612 29.074 29.700 -0.024 0.000 0.745 357 E HN 0.361 nan 8.360 nan 0.000 0.477 358 V N 1.124 120.982 119.914 -0.093 0.000 2.970 358 V HA -0.118 4.006 4.120 0.006 0.000 0.260 358 V C 1.809 177.716 176.094 -0.312 0.000 1.100 358 V CA 1.545 63.746 62.300 -0.164 0.000 1.122 358 V CB -0.440 31.282 31.823 -0.168 0.000 0.721 358 V HN 0.459 nan 8.190 nan 0.000 0.483 359 I N -2.481 117.962 120.570 -0.213 0.000 4.439 359 I HA 0.405 4.578 4.170 0.006 0.000 0.331 359 I C 1.064 177.286 176.117 0.175 0.000 1.345 359 I CA -0.105 61.095 61.300 -0.166 0.000 1.193 359 I CB 0.083 38.026 38.000 -0.095 0.000 1.221 359 I HN -0.036 nan 8.210 nan 0.000 0.429 360 R N 2.311 122.861 120.500 0.083 0.000 2.220 360 R HA 0.698 5.042 4.340 0.006 0.000 0.340 360 R C 0.516 176.883 176.300 0.112 0.000 1.076 360 R CA 0.012 56.162 56.100 0.084 0.000 0.920 360 R CB -0.941 29.381 30.300 0.037 0.000 1.062 360 R HN 0.885 nan 8.270 nan 0.000 0.469 361 G N 0.727 109.601 108.800 0.123 0.000 3.367 361 G HA2 0.523 4.486 3.960 0.006 0.000 0.686 361 G HA3 0.523 4.486 3.960 0.006 0.000 0.686 361 G C 0.499 175.468 174.900 0.115 0.000 1.146 361 G CA 0.003 45.158 45.100 0.092 0.000 0.913 361 G HN 2.544 nan 8.290 nan 0.000 0.554 362 G N 0.970 109.744 108.800 -0.044 0.000 2.685 362 G HA2 0.241 4.204 3.960 0.006 0.000 0.387 362 G HA3 0.241 4.204 3.960 0.006 0.000 0.387 362 G C -0.303 174.294 174.900 -0.504 0.000 1.324 362 G CA -0.057 44.929 45.100 -0.191 0.000 0.878 362 G HN 1.355 nan 8.290 nan 0.000 0.527 363 R N 0.993 121.202 120.500 -0.485 0.000 2.246 363 R HA 0.524 4.868 4.340 0.006 0.000 0.332 363 R C -0.477 175.698 176.300 -0.209 0.000 0.974 363 R CA -0.775 55.133 56.100 -0.320 0.000 0.837 363 R CB 0.961 31.170 30.300 -0.152 0.000 1.145 363 R HN 0.596 nan 8.270 nan 0.000 0.467 364 H N 2.051 121.276 119.070 0.259 0.000 2.670 364 H HA 0.458 5.017 4.556 0.005 0.000 0.361 364 H C -0.922 174.349 175.328 -0.095 0.000 1.169 364 H CA -1.150 54.972 56.048 0.123 0.000 1.198 364 H CB 2.180 31.946 29.762 0.006 0.000 1.700 364 H HN 0.249 nan 8.280 nan 0.000 0.542 365 L N 2.000 123.045 121.223 -0.296 0.000 2.409 365 L HA 0.480 4.824 4.340 0.006 0.000 0.272 365 L C -1.365 175.267 176.870 -0.398 0.000 0.980 365 L CA -0.330 54.115 54.840 -0.657 0.000 0.826 365 L CB 1.063 42.292 42.059 -1.383 0.000 1.268 365 L HN 0.507 nan 8.230 nan 0.000 0.407 366 I N 4.676 125.040 120.570 -0.343 0.000 2.404 366 I HA 0.335 4.508 4.170 0.006 0.000 0.293 366 I C -1.044 174.961 176.117 -0.187 0.000 0.992 366 I CA -0.445 60.735 61.300 -0.200 0.000 1.149 366 I CB 1.536 39.438 38.000 -0.164 0.000 1.315 366 I HN 0.480 nan 8.210 nan 0.000 0.446 367 F N 4.744 124.764 119.950 0.117 0.000 2.361 367 F HA 0.339 4.870 4.527 0.007 0.000 0.364 367 F C 0.291 176.239 175.800 0.246 0.000 1.120 367 F CA -0.235 57.855 58.000 0.150 0.000 1.102 367 F CB 1.004 40.072 39.000 0.114 0.000 1.183 367 F HN 0.390 nan 8.300 nan 0.000 0.476 368 C N 3.660 123.197 119.300 0.394 0.000 2.365 368 C HA 0.219 4.683 4.460 0.006 0.000 0.349 368 C C 1.854 177.015 174.990 0.285 0.000 1.191 368 C CA -0.498 58.751 59.018 0.386 0.000 2.114 368 C CB 0.987 28.936 27.740 0.348 0.000 2.367 368 C HN 0.910 nan 8.230 nan 0.000 0.530 369 H N 0.425 119.626 119.070 0.219 0.000 2.548 369 H HA 0.056 4.615 4.556 0.005 0.000 0.268 369 H C 0.256 175.671 175.328 0.145 0.000 0.975 369 H CA 1.090 57.227 56.048 0.148 0.000 1.195 369 H CB 0.262 30.082 29.762 0.097 0.000 1.397 369 H HN 0.597 nan 8.280 nan 0.000 0.572 370 S N 0.071 115.459 115.700 -0.520 0.000 2.572 370 S HA 0.198 4.672 4.470 0.006 0.000 0.274 370 S C 0.679 175.179 174.600 -0.167 0.000 1.150 370 S CA -0.611 57.368 58.200 -0.368 0.000 0.944 370 S CB 2.881 65.751 63.200 -0.550 0.000 1.071 370 S HN 0.334 nan 8.310 nan 0.000 0.479 371 K N 2.648 122.959 120.400 -0.150 0.000 2.242 371 K HA -0.272 4.052 4.320 0.006 0.000 0.206 371 K C 1.672 178.155 176.600 -0.196 0.000 1.045 371 K CA 2.081 58.201 56.287 -0.278 0.000 0.930 371 K CB -0.254 31.741 32.500 -0.841 0.000 0.726 371 K HN 0.718 nan 8.250 nan 0.000 0.462 372 K N 0.216 120.521 120.400 -0.158 0.000 2.167 372 K HA -0.065 4.258 4.320 0.006 0.000 0.203 372 K C 1.912 178.504 176.600 -0.014 0.000 1.052 372 K CA 0.665 56.904 56.287 -0.080 0.000 0.956 372 K CB 0.128 32.580 32.500 -0.079 0.000 0.735 372 K HN -0.063 nan 8.250 nan 0.000 0.451 373 K N 0.965 121.347 120.400 -0.030 0.000 2.057 373 K HA -0.089 4.235 4.320 0.006 0.000 0.207 373 K C 2.142 178.800 176.600 0.097 0.000 1.049 373 K CA 1.319 57.618 56.287 0.019 0.000 0.931 373 K CB -0.741 31.771 32.500 0.020 0.000 0.714 373 K HN 0.276 nan 8.250 nan 0.000 0.440 374 C N 1.215 120.599 119.300 0.139 0.000 2.413 374 C HA -0.129 4.334 4.460 0.006 0.000 0.276 374 C C 2.298 177.385 174.990 0.161 0.000 1.236 374 C CA 0.770 59.900 59.018 0.187 0.000 1.735 374 C CB -0.746 27.168 27.740 0.291 0.000 2.031 374 C HN 0.485 nan 8.230 nan 0.000 0.474 375 D N 0.328 120.841 120.400 0.188 0.000 2.144 375 D HA -0.105 4.539 4.640 0.006 0.000 0.199 375 D C 2.177 178.527 176.300 0.083 0.000 0.984 375 D CA 1.151 55.237 54.000 0.143 0.000 0.834 375 D CB -0.411 40.467 40.800 0.129 0.000 0.955 375 D HN 0.617 nan 8.370 nan 0.000 0.465 376 E N -0.372 119.869 120.200 0.068 0.000 2.072 376 E HA -0.113 4.240 4.350 0.006 0.000 0.190 376 E C 1.964 178.597 176.600 0.055 0.000 0.982 376 E CA 0.237 56.665 56.400 0.047 0.000 0.803 376 E CB 0.033 29.750 29.700 0.028 0.000 0.755 376 E HN 0.106 nan 8.360 nan 0.000 0.453 377 L N 0.984 122.255 121.223 0.080 0.000 2.044 377 L HA -0.024 4.319 4.340 0.006 0.000 0.205 377 L C 2.205 179.110 176.870 0.059 0.000 1.075 377 L CA 1.798 56.690 54.840 0.086 0.000 0.747 377 L CB -0.710 41.435 42.059 0.145 0.000 0.903 377 L HN 0.019 nan 8.230 nan 0.000 0.435 378 A N -0.224 122.631 122.820 0.057 0.000 1.873 378 A HA -0.222 4.102 4.320 0.006 0.000 0.218 378 A C 2.434 180.036 177.584 0.031 0.000 1.193 378 A CA 2.234 54.293 52.037 0.036 0.000 0.629 378 A CB -1.342 17.676 19.000 0.031 0.000 0.826 378 A HN 0.560 nan 8.150 nan 0.000 0.447 379 A N -1.123 121.718 122.820 0.035 0.000 2.019 379 A HA -0.140 4.183 4.320 0.006 0.000 0.219 379 A C 2.140 179.738 177.584 0.024 0.000 1.164 379 A CA 1.851 53.904 52.037 0.028 0.000 0.644 379 A CB -0.355 18.662 19.000 0.029 0.000 0.805 379 A HN 0.440 nan 8.150 nan 0.000 0.449 380 K N -0.274 120.143 120.400 0.028 0.000 2.116 380 K HA 0.051 4.374 4.320 0.006 0.000 0.203 380 K C 1.790 178.402 176.600 0.019 0.000 1.052 380 K CA 0.943 57.244 56.287 0.024 0.000 0.952 380 K CB -0.228 32.290 32.500 0.031 0.000 0.729 380 K HN 0.558 nan 8.250 nan 0.000 0.446 381 L N 0.033 121.268 121.223 0.020 0.000 2.095 381 L HA -0.071 4.272 4.340 0.006 0.000 0.204 381 L C 2.454 179.332 176.870 0.014 0.000 1.080 381 L CA 0.635 55.483 54.840 0.014 0.000 0.759 381 L CB -0.416 41.651 42.059 0.012 0.000 0.914 381 L HN 0.022 nan 8.230 nan 0.000 0.439 382 S N 0.216 115.925 115.700 0.015 0.000 2.370 382 S HA -0.201 4.272 4.470 0.006 0.000 0.226 382 S C 2.216 176.823 174.600 0.012 0.000 1.033 382 S CA 1.352 59.560 58.200 0.013 0.000 1.011 382 S CB -0.258 62.950 63.200 0.013 0.000 0.852 382 S HN 0.483 nan 8.310 nan 0.000 0.457 383 A N 1.078 123.905 122.820 0.012 0.000 1.940 383 A HA -0.042 4.281 4.320 0.006 0.000 0.219 383 A C 1.998 179.588 177.584 0.010 0.000 1.176 383 A CA 1.241 53.285 52.037 0.011 0.000 0.631 383 A CB -0.645 18.362 19.000 0.012 0.000 0.814 383 A HN 0.496 nan 8.150 nan 0.000 0.446 384 L N -1.787 119.441 121.223 0.010 0.000 2.478 384 L HA 0.122 4.466 4.340 0.006 0.000 0.223 384 L C 1.693 178.568 176.870 0.008 0.000 1.140 384 L CA 0.700 55.545 54.840 0.008 0.000 0.842 384 L CB -0.075 41.988 42.059 0.007 0.000 0.953 384 L HN 0.636 nan 8.230 nan 0.000 0.452 385 G N -0.791 108.015 108.800 0.009 0.000 2.175 385 G HA2 -0.169 3.795 3.960 0.006 0.000 0.182 385 G HA3 -0.169 3.795 3.960 0.006 0.000 0.182 385 G C -0.251 174.655 174.900 0.011 0.000 1.003 385 G CA -0.615 44.490 45.100 0.009 0.000 0.666 385 G HN 0.058 nan 8.290 nan 0.000 0.506 386 L N 0.648 121.879 121.223 0.013 0.000 2.375 386 L HA 0.616 4.959 4.340 0.006 0.000 0.268 386 L C 0.458 177.337 176.870 0.014 0.000 1.058 386 L CA -1.189 53.662 54.840 0.018 0.000 0.803 386 L CB 1.106 43.180 42.059 0.025 0.000 1.212 386 L HN 0.111 nan 8.230 nan 0.000 0.451 387 N N 1.494 120.202 118.700 0.013 0.000 2.482 387 N HA 0.503 5.247 4.740 0.006 0.000 0.242 387 N C -1.140 174.376 175.510 0.011 0.000 1.100 387 N CA -0.003 53.051 53.050 0.008 0.000 0.946 387 N CB 0.496 38.983 38.487 0.001 0.000 1.227 387 N HN 0.692 nan 8.380 nan 0.000 0.508 388 A N 2.940 125.766 122.820 0.010 0.000 2.319 388 A HA 0.607 4.930 4.320 0.006 0.000 0.310 388 A C -1.016 176.570 177.584 0.002 0.000 1.152 388 A CA -0.733 51.310 52.037 0.010 0.000 0.783 388 A CB 1.252 20.259 19.000 0.013 0.000 1.184 388 A HN 0.428 nan 8.150 nan 0.000 0.474 389 V N 2.742 122.653 119.914 -0.005 0.000 2.588 389 V HA 0.785 4.909 4.120 0.006 0.000 0.304 389 V C 0.271 176.339 176.094 -0.043 0.000 1.042 389 V CA -0.076 62.211 62.300 -0.021 0.000 0.877 389 V CB 1.473 33.283 31.823 -0.022 0.000 0.996 389 V HN 1.548 nan 8.190 nan 0.000 0.425 390 A N 5.913 128.687 122.820 -0.077 0.000 2.322 390 A HA 0.762 5.086 4.320 0.006 0.000 0.269 390 A C -1.176 176.207 177.584 -0.334 0.000 1.094 390 A CA -0.240 51.707 52.037 -0.151 0.000 0.807 390 A CB 0.630 19.569 19.000 -0.102 0.000 1.047 390 A HN 1.413 nan 8.150 nan 0.000 0.487 391 Y N 1.211 121.181 120.300 -0.550 0.000 2.513 391 Y HA 0.606 5.159 4.550 0.005 0.000 0.340 391 Y C -1.303 174.275 175.900 -0.536 0.000 1.055 391 Y CA -0.810 56.920 58.100 -0.617 0.000 1.020 391 Y CB 1.552 39.814 38.460 -0.329 0.000 1.301 391 Y HN 0.893 nan 8.280 nan 0.000 0.453 392 Y N 0.028 119.754 120.300 -0.956 0.000 2.895 392 Y HA 0.687 5.238 4.550 0.003 0.000 0.339 392 Y C -0.282 175.266 175.900 -0.586 0.000 1.363 392 Y CA -1.685 56.115 58.100 -0.499 0.000 1.085 392 Y CB -0.247 38.093 38.460 -0.199 0.000 1.500 392 Y HN 0.736 nan 8.280 nan 0.000 0.442 393 R N 0.865 121.379 120.500 0.023 0.000 2.480 393 R HA 0.495 4.839 4.340 0.006 0.000 0.303 393 R C 0.986 177.284 176.300 -0.004 0.000 0.985 393 R CA 1.130 57.231 56.100 0.001 0.000 1.051 393 R CB -1.534 28.784 30.300 0.030 0.000 0.935 393 R HN 2.251 nan 8.270 nan 0.000 0.410 394 G N 0.942 109.721 108.800 -0.035 0.000 2.882 394 G HA2 -0.172 3.791 3.960 0.006 0.000 0.198 394 G HA3 -0.172 3.791 3.960 0.006 0.000 0.198 394 G C 0.487 175.359 174.900 -0.046 0.000 1.977 394 G CA -0.166 44.926 45.100 -0.013 0.000 1.541 394 G HN 0.917 nan 8.290 nan 0.000 0.567 395 L N 1.927 123.072 121.223 -0.130 0.000 2.453 395 L HA 0.481 4.824 4.340 0.006 0.000 0.274 395 L C 0.891 177.739 176.870 -0.036 0.000 1.270 395 L CA 0.541 55.297 54.840 -0.140 0.000 0.822 395 L CB -0.524 41.354 42.059 -0.300 0.000 1.091 395 L HN 0.670 nan 8.230 nan 0.000 0.546 396 D N -1.174 119.262 120.400 0.060 0.000 2.252 396 D HA 0.479 5.122 4.640 0.006 0.000 0.245 396 D C 0.846 177.268 176.300 0.203 0.000 1.009 396 D CA -0.269 53.811 54.000 0.134 0.000 0.870 396 D CB 1.646 42.486 40.800 0.068 0.000 1.251 396 D HN 0.462 nan 8.370 nan 0.000 0.460 397 V N 0.091 120.095 119.914 0.151 0.000 2.982 397 V HA -0.171 3.953 4.120 0.006 0.000 0.265 397 V C 2.548 178.612 176.094 -0.051 0.000 1.122 397 V CA 1.777 64.027 62.300 -0.084 0.000 1.143 397 V CB -1.408 30.308 31.823 -0.178 0.000 0.726 397 V HN 0.688 nan 8.190 nan 0.000 0.507 398 S N 2.105 117.818 115.700 0.022 0.000 2.380 398 S HA -0.242 4.231 4.470 0.006 0.000 0.229 398 S C 2.069 176.672 174.600 0.005 0.000 1.043 398 S CA 1.678 59.890 58.200 0.020 0.000 1.038 398 S CB -1.164 62.052 63.200 0.026 0.000 0.872 398 S HN 0.909 nan 8.310 nan 0.000 0.456 399 V N 0.071 119.992 119.914 0.013 0.000 2.944 399 V HA 0.031 4.154 4.120 0.006 0.000 0.265 399 V C 0.654 176.735 176.094 -0.022 0.000 1.125 399 V CA 1.025 63.327 62.300 0.003 0.000 1.145 399 V CB -1.226 30.607 31.823 0.017 0.000 0.725 399 V HN 0.491 nan 8.190 nan 0.000 0.510 400 I N 3.052 123.588 120.570 -0.057 0.000 2.321 400 I HA 0.397 4.571 4.170 0.006 0.000 0.291 400 I C -2.180 173.935 176.117 -0.004 0.000 0.998 400 I CA -2.217 59.049 61.300 -0.056 0.000 1.227 400 I CB 1.603 39.507 38.000 -0.160 0.000 1.368 400 I HN 0.076 nan 8.210 nan 0.000 0.466 401 P HA 0.076 nan 4.420 nan 0.000 0.271 401 P C 0.510 177.806 177.300 -0.008 0.000 1.226 401 P CA -0.113 62.984 63.100 -0.005 0.000 0.765 401 P CB 0.791 32.483 31.700 -0.013 0.000 0.835 402 T N 0.396 114.946 114.554 -0.006 0.000 3.025 402 T HA -0.021 4.333 4.350 0.006 0.000 0.270 402 T C 0.922 175.579 174.700 -0.072 0.000 1.126 402 T CA 1.249 63.331 62.100 -0.031 0.000 1.105 402 T CB -0.192 68.659 68.868 -0.028 0.000 0.884 402 T HN 0.681 nan 8.240 nan 0.000 0.522 403 S N -0.754 114.911 115.700 -0.059 0.000 2.552 403 S HA 0.581 5.054 4.470 0.006 0.000 0.272 403 S C -0.630 173.937 174.600 -0.055 0.000 1.150 403 S CA 0.137 58.296 58.200 -0.068 0.000 0.849 403 S CB 1.535 64.701 63.200 -0.057 0.000 1.113 403 S HN 0.912 nan 8.310 nan 0.000 0.458 404 G N 2.233 110.997 108.800 -0.060 0.000 2.617 404 G HA2 0.111 4.075 3.960 0.006 0.000 0.686 404 G HA3 0.111 4.075 3.960 0.006 0.000 0.686 404 G C -1.449 173.416 174.900 -0.059 0.000 1.214 404 G CA -0.587 44.485 45.100 -0.048 0.000 0.796 404 G HN 0.885 nan 8.290 nan 0.000 0.654 405 D N -0.542 119.826 120.400 -0.053 0.000 2.493 405 D HA 0.387 5.031 4.640 0.006 0.000 0.240 405 D C 0.390 176.660 176.300 -0.051 0.000 1.142 405 D CA 0.874 54.833 54.000 -0.068 0.000 0.872 405 D CB 1.730 42.504 40.800 -0.042 0.000 1.173 405 D HN 0.936 nan 8.370 nan 0.000 0.467 406 V N 2.651 122.528 119.914 -0.062 0.000 2.969 406 V HA 0.280 4.404 4.120 0.006 0.000 0.304 406 V C -1.271 174.834 176.094 0.017 0.000 1.192 406 V CA -0.672 61.622 62.300 -0.010 0.000 0.962 406 V CB 2.475 34.303 31.823 0.009 0.000 1.045 406 V HN 0.225 nan 8.190 nan 0.000 0.428 407 V N 6.993 126.931 119.914 0.038 0.000 2.266 407 V HA 0.365 4.489 4.120 0.006 0.000 0.271 407 V C -0.018 176.090 176.094 0.024 0.000 1.032 407 V CA -0.514 61.819 62.300 0.056 0.000 0.806 407 V CB 1.440 33.298 31.823 0.059 0.000 1.052 407 V HN 0.658 nan 8.190 nan 0.000 0.449 408 V N 5.299 125.227 119.914 0.023 0.000 2.572 408 V HA 0.213 4.336 4.120 0.006 0.000 0.291 408 V C 0.260 176.278 176.094 -0.126 0.000 1.039 408 V CA -0.102 62.171 62.300 -0.045 0.000 1.055 408 V CB 1.516 33.318 31.823 -0.036 0.000 0.969 408 V HN 0.544 nan 8.190 nan 0.000 0.482 409 V N 5.111 124.974 119.914 -0.084 0.000 2.289 409 V HA 0.730 4.853 4.120 0.006 0.000 0.272 409 V C 0.349 176.421 176.094 -0.037 0.000 1.026 409 V CA -0.179 62.089 62.300 -0.053 0.000 0.807 409 V CB 0.796 32.635 31.823 0.027 0.000 1.044 409 V HN 1.011 nan 8.190 nan 0.000 0.443 410 A N 3.486 126.230 122.820 -0.127 0.000 2.344 410 A HA 1.015 5.339 4.320 0.006 0.000 0.307 410 A C 0.294 177.933 177.584 0.091 0.000 1.151 410 A CA -0.249 51.770 52.037 -0.030 0.000 0.842 410 A CB 1.784 20.722 19.000 -0.103 0.000 1.350 410 A HN 0.700 nan 8.150 nan 0.000 0.459 411 T N -2.396 112.311 114.554 0.255 0.000 2.922 411 T HA 0.417 4.770 4.350 0.006 0.000 0.281 411 T C -0.145 174.842 174.700 0.479 0.000 1.005 411 T CA -0.344 61.971 62.100 0.358 0.000 0.982 411 T CB 0.695 69.720 68.868 0.262 0.000 1.158 411 T HN 0.385 nan 8.240 nan 0.000 0.566 412 D N 0.175 120.820 120.400 0.408 0.000 2.403 412 D HA 0.048 4.692 4.640 0.006 0.000 0.227 412 D C 1.982 178.459 176.300 0.295 0.000 0.995 412 D CA 0.677 54.883 54.000 0.343 0.000 0.928 412 D CB -0.453 40.433 40.800 0.142 0.000 0.887 412 D HN 0.686 nan 8.370 nan 0.000 0.529 413 A N 0.369 123.375 122.820 0.310 0.000 2.019 413 A HA -0.080 4.243 4.320 0.006 0.000 0.219 413 A C 1.378 179.187 177.584 0.374 0.000 1.164 413 A CA 0.151 52.373 52.037 0.308 0.000 0.644 413 A CB -0.288 18.887 19.000 0.291 0.000 0.805 413 A HN 0.274 nan 8.150 nan 0.000 0.449 414 L N 2.739 124.168 121.223 0.343 0.000 2.515 414 L HA 0.073 4.417 4.340 0.006 0.000 0.281 414 L C -0.302 176.682 176.870 0.190 0.000 1.131 414 L CA -0.481 54.422 54.840 0.104 0.000 0.905 414 L CB 0.138 42.185 42.059 -0.019 0.000 1.246 414 L HN 0.369 nan 8.230 nan 0.000 0.463 415 M N 2.961 122.658 119.600 0.161 0.000 2.248 415 M HA -0.097 4.387 4.480 0.006 0.000 0.343 415 M C 1.552 177.962 176.300 0.184 0.000 1.243 415 M CA 0.546 55.941 55.300 0.159 0.000 1.025 415 M CB -0.228 32.450 32.600 0.130 0.000 1.759 415 M HN 0.485 nan 8.290 nan 0.000 0.452 416 T N 1.964 116.610 114.554 0.154 0.000 3.139 416 T HA -0.029 4.325 4.350 0.006 0.000 0.267 416 T C 1.482 176.252 174.700 0.115 0.000 1.164 416 T CA 1.681 63.870 62.100 0.147 0.000 1.075 416 T CB -0.257 68.667 68.868 0.093 0.000 0.904 416 T HN 0.857 nan 8.240 nan 0.000 0.540 417 G N -1.016 107.847 108.800 0.105 0.000 2.539 417 G HA2 -0.004 3.960 3.960 0.006 0.000 0.215 417 G HA3 -0.004 3.960 3.960 0.006 0.000 0.215 417 G C 1.032 175.955 174.900 0.038 0.000 1.141 417 G CA 0.369 45.504 45.100 0.059 0.000 0.806 417 G HN 0.592 nan 8.290 nan 0.000 0.533 418 Y N 2.490 122.803 120.300 0.021 0.000 2.079 418 Y HA -0.016 4.538 4.550 0.007 0.000 0.267 418 Y C 1.233 177.134 175.900 0.003 0.000 1.104 418 Y CA 1.700 59.796 58.100 -0.006 0.000 1.086 418 Y CB -0.833 37.603 38.460 -0.040 0.000 0.989 418 Y HN 0.136 nan 8.280 nan 0.000 0.477 419 T N 0.520 115.010 114.554 -0.108 0.000 0.551 419 T HA -0.085 4.268 4.350 0.006 0.000 0.772 419 T C -0.141 174.150 174.700 -0.682 0.000 0.992 419 T CA 0.851 62.893 62.100 -0.097 0.000 4.070 419 T CB -1.266 67.635 68.868 0.055 0.000 2.299 419 T HN 0.997 nan 8.240 nan 0.000 0.397 420 G N 2.375 110.736 108.800 -0.732 0.000 3.114 420 G HA2 0.505 4.468 3.960 0.006 0.000 0.320 420 G HA3 0.505 4.468 3.960 0.006 0.000 0.320 420 G C -0.265 174.106 174.900 -0.882 0.000 1.453 420 G CA -0.329 44.313 45.100 -0.763 0.000 1.084 420 G HN 1.001 nan 8.290 nan 0.000 0.516 421 D N 0.518 120.613 120.400 -0.508 0.000 2.971 421 D HA -0.215 4.428 4.640 0.006 0.000 0.212 421 D C -0.524 175.579 176.300 -0.329 0.000 1.243 421 D CA 0.858 54.662 54.000 -0.326 0.000 0.781 421 D CB -0.888 39.774 40.800 -0.230 0.000 0.894 421 D HN 0.164 nan 8.370 nan 0.000 0.392 422 F N 1.345 121.291 119.950 -0.007 0.000 2.410 422 F HA 0.276 4.806 4.527 0.005 0.000 0.349 422 F C 1.687 177.517 175.800 0.049 0.000 1.117 422 F CA -0.976 57.033 58.000 0.016 0.000 1.104 422 F CB 1.201 40.232 39.000 0.051 0.000 1.122 422 F HN -0.010 nan 8.300 nan 0.000 0.483 423 D N 0.452 121.008 120.400 0.260 0.000 2.277 423 D HA -0.030 4.614 4.640 0.006 0.000 0.208 423 D C 0.803 177.261 176.300 0.262 0.000 0.962 423 D CA 0.858 54.994 54.000 0.227 0.000 0.865 423 D CB 0.296 41.241 40.800 0.241 0.000 0.939 423 D HN 0.434 nan 8.370 nan 0.000 0.510 424 S N -1.032 114.871 115.700 0.338 0.000 2.625 424 S HA 0.594 5.068 4.470 0.006 0.000 0.271 424 S C -1.240 173.447 174.600 0.144 0.000 1.161 424 S CA -0.789 57.532 58.200 0.203 0.000 0.820 424 S CB 2.345 65.590 63.200 0.073 0.000 1.137 424 S HN -0.178 nan 8.310 nan 0.000 0.470 425 V N 1.756 121.730 119.914 0.099 0.000 2.733 425 V HA 0.545 4.668 4.120 0.006 0.000 0.306 425 V C -1.175 174.918 176.094 -0.001 0.000 1.084 425 V CA -0.629 61.720 62.300 0.083 0.000 0.905 425 V CB 1.781 33.776 31.823 0.288 0.000 1.010 425 V HN 0.897 nan 8.190 nan 0.000 0.424 426 I N 3.536 124.071 120.570 -0.058 0.000 2.418 426 I HA 0.478 4.651 4.170 0.006 0.000 0.287 426 I C -1.074 175.074 176.117 0.051 0.000 1.008 426 I CA -0.348 60.866 61.300 -0.144 0.000 1.104 426 I CB 1.952 39.771 38.000 -0.301 0.000 1.264 426 I HN 0.536 nan 8.210 nan 0.000 0.438 427 D N 4.950 125.389 120.400 0.066 0.000 2.278 427 D HA 0.233 4.876 4.640 0.006 0.000 0.245 427 D C 0.854 177.308 176.300 0.257 0.000 1.052 427 D CA -0.612 53.535 54.000 0.246 0.000 0.834 427 D CB 2.144 43.092 40.800 0.247 0.000 1.194 427 D HN 0.723 nan 8.370 nan 0.000 0.481 428 C N 2.374 121.766 119.300 0.154 0.000 2.481 428 C HA 0.165 4.629 4.460 0.006 0.000 0.275 428 C C 0.918 175.740 174.990 -0.281 0.000 1.419 428 C CA -0.266 58.526 59.018 -0.376 0.000 1.773 428 C CB -1.017 25.994 27.740 -1.214 0.000 1.862 428 C HN 0.768 nan 8.230 nan 0.000 0.530 429 N N 1.264 119.922 118.700 -0.069 0.000 2.800 429 N HA -0.152 4.591 4.740 0.006 0.000 0.250 429 N C 0.132 175.600 175.510 -0.070 0.000 1.078 429 N CA 1.826 54.861 53.050 -0.024 0.000 0.804 429 N CB -1.853 36.653 38.487 0.031 0.000 1.135 429 N HN 0.947 nan 8.380 nan 0.000 0.565 430 T N -2.620 111.864 114.554 -0.118 0.000 2.887 430 T HA 0.828 5.182 4.350 0.006 0.000 0.292 430 T C 0.088 174.779 174.700 -0.016 0.000 1.087 430 T CA -0.195 61.853 62.100 -0.087 0.000 1.009 430 T CB 2.980 71.755 68.868 -0.156 0.000 1.203 430 T HN 0.381 nan 8.240 nan 0.000 0.518 431 C N 0.352 119.662 119.300 0.017 0.000 3.288 431 C HA 0.884 5.347 4.460 0.006 0.000 0.318 431 C C -0.090 174.953 174.990 0.088 0.000 1.356 431 C CA -0.784 58.280 59.018 0.077 0.000 1.359 431 C CB 0.732 28.502 27.740 0.049 0.000 1.688 431 C HN 1.225 nan 8.230 nan 0.000 0.467 432 V N -0.725 119.266 119.914 0.129 0.000 2.439 432 V HA 0.827 4.950 4.120 0.006 0.000 0.282 432 V C -0.195 175.951 176.094 0.087 0.000 1.039 432 V CA 0.279 62.652 62.300 0.121 0.000 0.913 432 V CB 1.006 32.925 31.823 0.161 0.000 0.983 432 V HN 1.183 nan 8.190 nan 0.000 0.460 433 T N 3.337 117.937 114.554 0.077 0.000 2.896 433 T HA 0.335 4.688 4.350 0.006 0.000 0.297 433 T C -0.797 173.953 174.700 0.083 0.000 1.108 433 T CA -0.506 61.639 62.100 0.075 0.000 1.004 433 T CB 1.898 70.809 68.868 0.072 0.000 1.159 433 T HN 1.076 nan 8.240 nan 0.000 0.499 434 Q N 2.447 122.302 119.800 0.092 0.000 2.286 434 Q HA 0.424 4.768 4.340 0.006 0.000 0.267 434 Q C -0.523 175.550 176.000 0.123 0.000 1.028 434 Q CA -0.105 55.767 55.803 0.116 0.000 0.901 434 Q CB 0.293 29.113 28.738 0.137 0.000 1.183 434 Q HN 0.779 nan 8.270 nan 0.000 0.392 435 T N 0.270 114.891 114.554 0.111 0.000 2.906 435 T HA 0.535 4.888 4.350 0.006 0.000 0.295 435 T C -0.814 173.933 174.700 0.079 0.000 1.061 435 T CA -0.854 61.306 62.100 0.099 0.000 1.000 435 T CB 1.749 70.663 68.868 0.077 0.000 1.103 435 T HN 0.389 nan 8.240 nan 0.000 0.486 436 V N 1.268 121.215 119.914 0.055 0.000 2.547 436 V HA 0.683 4.806 4.120 0.006 0.000 0.299 436 V C -1.299 174.680 176.094 -0.190 0.000 1.040 436 V CA -0.434 61.837 62.300 -0.047 0.000 0.913 436 V CB 1.545 33.341 31.823 -0.046 0.000 0.992 436 V HN 1.112 nan 8.190 nan 0.000 0.449 437 D N 4.381 124.637 120.400 -0.240 0.000 2.787 437 D HA 0.410 5.054 4.640 0.006 0.000 0.246 437 D C -1.162 174.973 176.300 -0.274 0.000 1.150 437 D CA -0.299 53.592 54.000 -0.181 0.000 0.864 437 D CB 1.402 42.190 40.800 -0.020 0.000 1.481 437 D HN 0.348 nan 8.370 nan 0.000 0.509 438 F N 2.290 122.298 119.950 0.097 0.000 2.395 438 F HA 0.188 4.719 4.527 0.006 0.000 0.347 438 F C 1.645 177.474 175.800 0.047 0.000 1.157 438 F CA -0.480 57.559 58.000 0.066 0.000 1.272 438 F CB 0.608 39.550 39.000 -0.097 0.000 1.607 438 F HN 0.269 nan 8.300 nan 0.000 0.571 439 S N 0.260 116.052 115.700 0.154 0.000 2.562 439 S HA 0.018 4.492 4.470 0.006 0.000 0.221 439 S C 0.892 175.543 174.600 0.085 0.000 0.975 439 S CA -0.168 58.090 58.200 0.097 0.000 0.918 439 S CB -0.115 63.122 63.200 0.062 0.000 0.772 439 S HN 0.438 nan 8.310 nan 0.000 0.531 440 L N 2.300 123.591 121.223 0.113 0.000 3.737 440 L HA -0.155 4.189 4.340 0.006 0.000 0.418 440 L C -0.762 176.134 176.870 0.044 0.000 1.216 440 L CA 1.071 55.958 54.840 0.078 0.000 0.915 440 L CB -2.948 39.143 42.059 0.054 0.000 1.834 440 L HN 0.732 nan 8.230 nan 0.000 0.943 441 D N -2.050 118.370 120.400 0.034 0.000 2.739 441 D HA 0.389 5.033 4.640 0.006 0.000 0.335 441 D C -1.409 174.878 176.300 -0.022 0.000 1.216 441 D CA -1.321 52.682 54.000 0.006 0.000 0.808 441 D CB 0.880 41.684 40.800 0.007 0.000 1.121 441 D HN 0.173 nan 8.370 nan 0.000 0.499 442 P HA -0.017 nan 4.420 nan 0.000 0.234 442 P C 0.890 178.210 177.300 0.033 0.000 1.175 442 P CA 0.794 63.891 63.100 -0.005 0.000 0.801 442 P CB 0.769 32.457 31.700 -0.019 0.000 0.891 443 T N -1.982 112.588 114.554 0.026 0.000 3.422 443 T HA 0.371 4.725 4.350 0.006 0.000 0.192 443 T C 0.510 175.359 174.700 0.248 0.000 0.857 443 T CA -0.051 62.127 62.100 0.130 0.000 1.400 443 T CB -0.595 68.326 68.868 0.088 0.000 1.864 443 T HN 0.056 nan 8.240 nan 0.000 0.415 444 F N 0.444 120.514 119.950 0.200 0.000 2.640 444 F HA 0.868 5.399 4.527 0.006 0.000 0.324 444 F C -1.231 174.607 175.800 0.064 0.000 1.077 444 F CA -1.164 56.897 58.000 0.102 0.000 0.965 444 F CB 1.505 40.563 39.000 0.098 0.000 1.351 444 F HN 0.259 nan 8.300 nan 0.000 0.487 445 T N 2.367 117.041 114.554 0.199 0.000 2.886 445 T HA 0.623 4.976 4.350 0.006 0.000 0.292 445 T C -0.847 173.940 174.700 0.145 0.000 1.012 445 T CA -0.459 61.703 62.100 0.103 0.000 0.982 445 T CB 1.589 70.487 68.868 0.050 0.000 1.018 445 T HN 0.573 nan 8.240 nan 0.000 0.451 446 I N 2.848 123.478 120.570 0.099 0.000 2.411 446 I HA 0.499 4.673 4.170 0.006 0.000 0.284 446 I C -0.653 175.506 176.117 0.069 0.000 1.012 446 I CA -0.554 60.784 61.300 0.063 0.000 1.119 446 I CB 1.610 39.562 38.000 -0.079 0.000 1.261 446 I HN 0.544 nan 8.210 nan 0.000 0.448 447 D N 3.091 123.542 120.400 0.084 0.000 2.744 447 D HA 0.441 5.085 4.640 0.006 0.000 0.304 447 D C -0.885 175.471 176.300 0.092 0.000 1.179 447 D CA -0.193 53.858 54.000 0.085 0.000 1.024 447 D CB 2.633 43.473 40.800 0.068 0.000 1.453 447 D HN 0.209 nan 8.370 nan 0.000 0.529 448 T N 0.428 115.031 114.554 0.082 0.000 2.795 448 T HA 0.636 4.990 4.350 0.006 0.000 0.282 448 T C -0.417 174.329 174.700 0.076 0.000 0.980 448 T CA -0.319 61.830 62.100 0.082 0.000 1.012 448 T CB 0.881 69.794 68.868 0.076 0.000 0.936 448 T HN 0.415 nan 8.240 nan 0.000 0.457 449 T N -0.365 114.234 114.554 0.075 0.000 2.900 449 T HA 0.518 4.871 4.350 0.006 0.000 0.303 449 T C -0.380 174.354 174.700 0.057 0.000 1.142 449 T CA -0.949 61.189 62.100 0.063 0.000 1.007 449 T CB 1.258 70.157 68.868 0.052 0.000 1.156 449 T HN 0.345 nan 8.240 nan 0.000 0.490 450 T N 2.414 116.988 114.554 0.033 0.000 2.752 450 T HA 0.523 4.876 4.350 0.006 0.000 0.295 450 T C 0.586 175.277 174.700 -0.015 0.000 0.923 450 T CA -0.560 61.533 62.100 -0.011 0.000 1.112 450 T CB -0.002 68.776 68.868 -0.151 0.000 0.884 450 T HN 1.066 nan 8.240 nan 0.000 0.525 451 V N 1.275 121.189 119.914 -0.000 0.000 2.914 451 V HA 0.719 4.842 4.120 0.006 0.000 0.314 451 V C -2.982 173.108 176.094 -0.007 0.000 1.084 451 V CA -3.502 58.800 62.300 0.004 0.000 0.963 451 V CB 1.517 33.356 31.823 0.027 0.000 1.025 451 V HN 0.424 nan 8.190 nan 0.000 0.432 452 P HA 0.113 nan 4.420 nan 0.000 0.265 452 P C -0.421 176.876 177.300 -0.005 0.000 1.187 452 P CA 0.172 63.265 63.100 -0.011 0.000 0.766 452 P CB 0.283 31.981 31.700 -0.003 0.000 0.820 453 Q N 2.220 122.012 119.800 -0.013 0.000 2.492 453 Q HA 0.119 4.462 4.340 0.006 0.000 0.238 453 Q C -0.469 175.525 176.000 -0.009 0.000 1.045 453 Q CA -0.203 55.593 55.803 -0.012 0.000 0.934 453 Q CB 0.458 29.183 28.738 -0.022 0.000 1.276 453 Q HN 0.297 nan 8.270 nan 0.000 0.521 454 D N -0.131 120.264 120.400 -0.010 0.000 2.348 454 D HA 0.326 4.969 4.640 0.006 0.000 0.249 454 D C 0.348 176.632 176.300 -0.027 0.000 1.110 454 D CA 0.348 54.344 54.000 -0.007 0.000 0.967 454 D CB 1.396 42.200 40.800 0.006 0.000 1.139 454 D HN 0.649 nan 8.370 nan 0.000 0.466 455 A N 1.120 123.924 122.820 -0.027 0.000 1.969 455 A HA -0.073 4.250 4.320 0.006 0.000 0.218 455 A C 2.101 179.652 177.584 -0.055 0.000 1.169 455 A CA 0.984 52.994 52.037 -0.046 0.000 0.635 455 A CB -0.415 18.560 19.000 -0.041 0.000 0.810 455 A HN 0.428 nan 8.150 nan 0.000 0.445 456 V N -0.588 119.303 119.914 -0.039 0.000 2.667 456 V HA -0.128 3.996 4.120 0.006 0.000 0.252 456 V C 2.727 178.789 176.094 -0.054 0.000 1.065 456 V CA 2.058 64.333 62.300 -0.041 0.000 1.083 456 V CB -0.098 31.719 31.823 -0.011 0.000 0.692 456 V HN 0.675 nan 8.190 nan 0.000 0.468 457 S N 0.273 115.939 115.700 -0.056 0.000 2.371 457 S HA -0.168 4.306 4.470 0.006 0.000 0.221 457 S C 2.225 176.752 174.600 -0.122 0.000 1.036 457 S CA 1.402 59.550 58.200 -0.087 0.000 0.965 457 S CB -0.228 62.932 63.200 -0.066 0.000 0.845 457 S HN 0.601 nan 8.310 nan 0.000 0.475 458 R N 0.590 121.034 120.500 -0.093 0.000 2.105 458 R HA -0.009 4.335 4.340 0.006 0.000 0.239 458 R C 2.171 178.360 176.300 -0.186 0.000 1.135 458 R CA 2.028 58.069 56.100 -0.098 0.000 0.967 458 R CB -0.640 29.613 30.300 -0.078 0.000 0.861 458 R HN 0.367 nan 8.270 nan 0.000 0.442 459 S N 0.690 116.297 115.700 -0.155 0.000 2.368 459 S HA -0.161 4.313 4.470 0.006 0.000 0.224 459 S C 1.769 176.283 174.600 -0.144 0.000 1.029 459 S CA 1.136 59.241 58.200 -0.158 0.000 0.988 459 S CB -0.214 62.925 63.200 -0.102 0.000 0.838 459 S HN 0.448 nan 8.310 nan 0.000 0.462 460 Q N 1.468 121.196 119.800 -0.120 0.000 2.084 460 Q HA -0.084 4.260 4.340 0.006 0.000 0.202 460 Q C 2.071 177.995 176.000 -0.126 0.000 0.978 460 Q CA 1.315 57.058 55.803 -0.099 0.000 0.844 460 Q CB -0.161 28.525 28.738 -0.086 0.000 0.898 460 Q HN 0.469 nan 8.270 nan 0.000 0.426 461 R N -0.021 120.342 120.500 -0.228 0.000 2.062 461 R HA -0.043 4.301 4.340 0.006 0.000 0.229 461 R C 2.663 178.980 176.300 0.028 0.000 1.128 461 R CA 1.366 57.285 56.100 -0.301 0.000 0.960 461 R CB -0.356 29.630 30.300 -0.522 0.000 0.855 461 R HN 0.213 nan 8.270 nan 0.000 0.432 462 R N 0.608 121.041 120.500 -0.111 0.000 2.120 462 R HA -0.098 4.245 4.340 0.006 0.000 0.234 462 R C 1.954 178.180 176.300 -0.124 0.000 1.123 462 R CA 1.589 57.535 56.100 -0.257 0.000 0.975 462 R CB -0.439 29.293 30.300 -0.947 0.000 0.866 462 R HN 0.297 nan 8.270 nan 0.000 0.446 463 G N 0.583 109.311 108.800 -0.120 0.000 2.586 463 G HA2 -0.192 3.771 3.960 0.006 0.000 0.215 463 G HA3 -0.192 3.771 3.960 0.006 0.000 0.215 463 G C 1.062 175.959 174.900 -0.005 0.000 1.128 463 G CA -0.006 45.035 45.100 -0.098 0.000 0.774 463 G HN 0.246 nan 8.290 nan 0.000 0.543 464 R N 0.402 120.959 120.500 0.095 0.000 2.310 464 R HA 0.069 4.413 4.340 0.006 0.000 0.202 464 R C 0.391 176.813 176.300 0.202 0.000 0.933 464 R CA 0.488 56.700 56.100 0.187 0.000 1.054 464 R CB -0.393 30.076 30.300 0.282 0.000 0.985 464 R HN 0.374 nan 8.270 nan 0.000 0.489 465 T N -2.548 112.078 114.554 0.119 0.000 2.940 465 T HA 0.547 4.901 4.350 0.006 0.000 0.288 465 T C 0.907 175.613 174.700 0.009 0.000 1.045 465 T CA -0.183 61.987 62.100 0.116 0.000 1.018 465 T CB 2.191 71.143 68.868 0.141 0.000 1.151 465 T HN 0.180 nan 8.240 nan 0.000 0.529 466 G N 1.076 109.893 108.800 0.029 0.000 2.143 466 G HA2 -0.259 3.705 3.960 0.006 0.000 0.249 466 G HA3 -0.259 3.705 3.960 0.006 0.000 0.249 466 G C -0.055 174.856 174.900 0.018 0.000 0.981 466 G CA -0.227 44.876 45.100 0.005 0.000 0.665 466 G HN 0.830 nan 8.290 nan 0.000 0.528 467 R N -0.187 120.324 120.500 0.019 0.000 2.205 467 R HA 0.517 4.860 4.340 0.006 0.000 0.342 467 R C 1.425 177.732 176.300 0.011 0.000 1.058 467 R CA 0.203 56.312 56.100 0.016 0.000 0.904 467 R CB 1.036 31.338 30.300 0.004 0.000 1.089 467 R HN 1.148 nan 8.270 nan 0.000 0.471 468 G N 2.584 111.396 108.800 0.019 0.000 2.217 468 G HA2 -0.330 3.633 3.960 0.006 0.000 0.246 468 G HA3 -0.330 3.633 3.960 0.006 0.000 0.246 468 G C 0.131 175.041 174.900 0.017 0.000 0.990 468 G CA 0.434 45.540 45.100 0.010 0.000 0.627 468 G HN 0.673 nan 8.290 nan 0.000 0.522 469 R N -1.974 118.543 120.500 0.029 0.000 2.907 469 R HA 0.715 5.058 4.340 0.006 0.000 0.266 469 R C -0.402 175.929 176.300 0.051 0.000 1.031 469 R CA -0.957 55.164 56.100 0.034 0.000 0.904 469 R CB 0.620 30.935 30.300 0.026 0.000 1.358 469 R HN 0.233 nan 8.270 nan 0.000 0.438 470 R N 0.058 120.591 120.500 0.054 0.000 2.390 470 R HA 0.488 4.832 4.340 0.006 0.000 0.291 470 R C -0.431 175.914 176.300 0.075 0.000 1.070 470 R CA 0.341 56.481 56.100 0.068 0.000 1.014 470 R CB 1.157 31.494 30.300 0.062 0.000 1.007 470 R HN 0.740 nan 8.270 nan 0.000 0.466 471 G N 3.101 111.952 108.800 0.084 0.000 2.644 471 G HA2 0.635 4.598 3.960 0.006 0.000 0.307 471 G HA3 0.635 4.598 3.960 0.006 0.000 0.307 471 G C -1.044 173.925 174.900 0.115 0.000 1.250 471 G CA -0.804 44.355 45.100 0.098 0.000 0.996 471 G HN 0.542 nan 8.290 nan 0.000 0.489 472 I N -0.342 120.309 120.570 0.135 0.000 2.608 472 I HA 0.366 4.540 4.170 0.006 0.000 0.295 472 I C -1.668 174.572 176.117 0.204 0.000 1.049 472 I CA -0.864 60.520 61.300 0.140 0.000 1.063 472 I CB 2.622 40.670 38.000 0.081 0.000 1.248 472 I HN 0.493 nan 8.210 nan 0.000 0.424 473 Y N 5.785 126.138 120.300 0.088 0.000 2.329 473 Y HA 0.569 5.124 4.550 0.007 0.000 0.328 473 Y C -0.983 175.015 175.900 0.163 0.000 0.992 473 Y CA -0.693 57.484 58.100 0.128 0.000 1.151 473 Y CB 1.123 39.673 38.460 0.149 0.000 1.150 473 Y HN 0.472 nan 8.280 nan 0.000 0.450 474 R N 6.057 126.325 120.500 -0.386 0.000 2.589 474 R HA 0.682 5.026 4.340 0.006 0.000 0.293 474 R C -1.535 174.450 176.300 -0.525 0.000 0.963 474 R CA -0.794 55.048 56.100 -0.430 0.000 0.905 474 R CB 1.740 31.852 30.300 -0.314 0.000 1.144 474 R HN 0.615 nan 8.270 nan 0.000 0.459 475 F N -2.168 117.582 119.950 -0.333 0.000 2.643 475 F HA 0.480 5.011 4.527 0.007 0.000 0.314 475 F C 0.199 175.981 175.800 -0.029 0.000 1.096 475 F CA -1.253 56.618 58.000 -0.215 0.000 0.953 475 F CB 0.472 39.374 39.000 -0.162 0.000 1.345 475 F HN 0.093 nan 8.300 nan 0.000 0.468 476 V N -0.245 119.809 119.914 0.233 0.000 2.685 476 V HA 0.112 4.235 4.120 0.006 0.000 0.244 476 V C 0.728 176.966 176.094 0.240 0.000 1.054 476 V CA 1.662 64.064 62.300 0.170 0.000 1.076 476 V CB 0.127 32.024 31.823 0.124 0.000 0.725 476 V HN 1.000 nan 8.190 nan 0.000 0.467 477 T N -1.558 113.195 114.554 0.331 0.000 2.900 477 T HA 0.585 4.938 4.350 0.006 0.000 0.295 477 T C -3.244 171.584 174.700 0.213 0.000 1.044 477 T CA -2.184 60.073 62.100 0.262 0.000 0.995 477 T CB 2.488 71.424 68.868 0.114 0.000 1.072 477 T HN -0.036 nan 8.240 nan 0.000 0.473 478 P HA 0.365 nan 4.420 nan 0.000 0.280 478 P C 0.793 178.020 177.300 -0.123 0.000 1.244 478 P CA 0.054 63.060 63.100 -0.156 0.000 0.784 478 P CB 0.273 31.960 31.700 -0.021 0.000 0.913 479 G N 1.776 110.463 108.800 -0.189 0.000 2.614 479 G HA2 0.249 4.213 3.960 0.006 0.000 0.229 479 G HA3 0.249 4.213 3.960 0.006 0.000 0.229 479 G C 0.698 175.562 174.900 -0.060 0.000 1.232 479 G CA 0.560 45.596 45.100 -0.107 0.000 0.857 479 G HN 0.643 nan 8.290 nan 0.000 0.560 480 E N 0.670 120.846 120.200 -0.039 0.000 2.586 480 E HA 0.153 4.506 4.350 0.006 0.000 0.225 480 E C 1.197 177.787 176.600 -0.017 0.000 1.064 480 E CA 0.079 56.465 56.400 -0.023 0.000 1.695 480 E CB 0.005 29.698 29.700 -0.011 0.000 2.917 480 E HN 0.589 nan 8.360 nan 0.000 1.096 481 R N 2.044 122.535 120.500 -0.014 0.000 2.216 481 R HA 0.372 4.715 4.340 0.006 0.000 0.332 481 R C -2.466 173.829 176.300 -0.008 0.000 1.056 481 R CA -1.616 54.480 56.100 -0.006 0.000 0.901 481 R CB 1.205 31.506 30.300 0.001 0.000 1.039 481 R HN 0.280 nan 8.270 nan 0.000 0.456 482 P HA 0.057 nan 4.420 nan 0.000 0.276 482 P C -0.495 176.812 177.300 0.011 0.000 1.252 482 P CA -0.505 62.592 63.100 -0.004 0.000 0.802 482 P CB 1.010 32.708 31.700 -0.004 0.000 1.035 483 S N -0.741 114.964 115.700 0.008 0.000 2.608 483 S HA 0.430 4.903 4.470 0.006 0.000 0.261 483 S C 1.107 175.744 174.600 0.061 0.000 1.314 483 S CA 0.364 58.583 58.200 0.031 0.000 0.992 483 S CB -0.756 62.447 63.200 0.006 0.000 0.935 483 S HN 0.995 nan 8.310 nan 0.000 0.564 484 G N 0.210 109.076 108.800 0.111 0.000 2.147 484 G HA2 -0.198 3.765 3.960 0.006 0.000 0.244 484 G HA3 -0.198 3.765 3.960 0.006 0.000 0.244 484 G C -0.223 174.787 174.900 0.184 0.000 1.005 484 G CA 0.452 45.647 45.100 0.157 0.000 0.713 484 G HN 0.767 nan 8.290 nan 0.000 0.515 485 M N -0.594 119.107 119.600 0.169 0.000 2.535 485 M HA 0.801 5.284 4.480 0.006 0.000 0.314 485 M C -0.112 176.332 176.300 0.240 0.000 1.153 485 M CA -1.071 54.309 55.300 0.133 0.000 0.924 485 M CB 1.983 34.613 32.600 0.050 0.000 1.710 485 M HN 0.409 nan 8.290 nan 0.000 0.451 486 F N -1.435 118.550 119.950 0.059 0.000 2.643 486 F HA 0.731 5.261 4.527 0.005 0.000 0.314 486 F C -1.083 174.755 175.800 0.063 0.000 1.096 486 F CA -1.282 56.750 58.000 0.054 0.000 0.953 486 F CB 0.963 39.989 39.000 0.042 0.000 1.345 486 F HN 0.474 nan 8.300 nan 0.000 0.468 487 D N 0.563 121.136 120.400 0.289 0.000 2.304 487 D HA 0.208 4.851 4.640 0.006 0.000 0.247 487 D C 1.062 177.522 176.300 0.267 0.000 1.089 487 D CA 0.170 54.290 54.000 0.200 0.000 0.910 487 D CB 1.961 42.873 40.800 0.188 0.000 1.199 487 D HN 0.688 nan 8.370 nan 0.000 0.426 488 S N 1.368 117.224 115.700 0.259 0.000 2.419 488 S HA -0.196 4.278 4.470 0.006 0.000 0.235 488 S C 1.941 176.779 174.600 0.398 0.000 1.019 488 S CA 1.693 60.164 58.200 0.451 0.000 0.982 488 S CB -0.399 63.271 63.200 0.783 0.000 0.789 488 S HN 0.583 nan 8.310 nan 0.000 0.490 489 S N 0.515 116.380 115.700 0.274 0.000 2.419 489 S HA -0.061 4.413 4.470 0.006 0.000 0.235 489 S C 1.702 176.364 174.600 0.102 0.000 1.019 489 S CA 1.261 59.536 58.200 0.125 0.000 0.982 489 S CB -0.720 62.586 63.200 0.177 0.000 0.789 489 S HN 0.373 nan 8.310 nan 0.000 0.490 490 V N 1.700 121.714 119.914 0.167 0.000 2.548 490 V HA -0.017 4.107 4.120 0.006 0.000 0.249 490 V C 2.442 178.554 176.094 0.030 0.000 1.055 490 V CA 1.377 63.736 62.300 0.099 0.000 1.065 490 V CB -0.785 31.129 31.823 0.152 0.000 0.681 490 V HN 0.486 nan 8.190 nan 0.000 0.462 491 L N -0.809 120.471 121.223 0.095 0.000 2.109 491 L HA -0.172 4.172 4.340 0.006 0.000 0.207 491 L C 2.650 179.400 176.870 -0.199 0.000 1.086 491 L CA 1.359 56.232 54.840 0.054 0.000 0.760 491 L CB -0.683 41.561 42.059 0.308 0.000 0.910 491 L HN 0.465 nan 8.230 nan 0.000 0.437 492 C N 0.773 119.675 119.300 -0.663 0.000 2.413 492 C HA -0.165 4.298 4.460 0.006 0.000 0.276 492 C C 2.606 177.492 174.990 -0.173 0.000 1.248 492 C CA 1.133 59.638 59.018 -0.855 0.000 1.742 492 C CB -0.611 26.371 27.740 -1.263 0.000 2.017 492 C HN 0.511 nan 8.230 nan 0.000 0.481 493 E N -0.599 119.603 120.200 0.002 0.000 2.153 493 E HA -0.207 4.147 4.350 0.006 0.000 0.194 493 E C 2.214 178.744 176.600 -0.118 0.000 0.988 493 E CA 1.674 58.066 56.400 -0.013 0.000 0.811 493 E CB -0.218 29.397 29.700 -0.142 0.000 0.746 493 E HN 0.758 nan 8.360 nan 0.000 0.466 494 C N 0.115 119.304 119.300 -0.185 0.000 2.446 494 C HA -0.112 4.352 4.460 0.006 0.000 0.277 494 C C 2.373 177.141 174.990 -0.370 0.000 1.275 494 C CA 0.367 59.227 59.018 -0.265 0.000 1.727 494 C CB -0.978 26.551 27.740 -0.350 0.000 2.010 494 C HN 0.443 nan 8.230 nan 0.000 0.486 495 Y N 0.788 120.810 120.300 -0.463 0.000 2.200 495 Y HA -0.158 4.395 4.550 0.006 0.000 0.290 495 Y C 2.467 177.871 175.900 -0.826 0.000 1.137 495 Y CA 1.852 59.500 58.100 -0.754 0.000 1.163 495 Y CB -0.574 37.101 38.460 -1.308 0.000 0.988 495 Y HN 0.352 nan 8.280 nan 0.000 0.518 496 D N 0.050 120.130 120.400 -0.534 0.000 2.104 496 D HA -0.211 4.433 4.640 0.006 0.000 0.194 496 D C 2.204 178.493 176.300 -0.019 0.000 0.994 496 D CA 1.470 55.450 54.000 -0.033 0.000 0.830 496 D CB -0.024 40.973 40.800 0.328 0.000 0.959 496 D HN 0.348 nan 8.370 nan 0.000 0.452 497 A N 0.280 123.096 122.820 -0.006 0.000 2.015 497 A HA 0.024 4.347 4.320 0.006 0.000 0.219 497 A C 2.309 179.909 177.584 0.027 0.000 1.163 497 A CA 1.840 53.933 52.037 0.092 0.000 0.646 497 A CB -0.739 18.343 19.000 0.137 0.000 0.806 497 A HN 0.363 nan 8.150 nan 0.000 0.448 498 G N -1.417 107.384 108.800 0.002 0.000 2.430 498 G HA2 -0.129 3.835 3.960 0.006 0.000 0.216 498 G HA3 -0.129 3.835 3.960 0.006 0.000 0.216 498 G C 1.477 176.342 174.900 -0.059 0.000 1.146 498 G CA 1.194 46.328 45.100 0.057 0.000 0.793 498 G HN 0.501 nan 8.290 nan 0.000 0.537 499 C N 0.469 119.648 119.300 -0.203 0.000 2.500 499 C HA 0.363 4.826 4.460 0.006 0.000 0.279 499 C C 3.454 178.317 174.990 -0.211 0.000 1.288 499 C CA 0.947 59.753 59.018 -0.353 0.000 1.710 499 C CB -0.492 26.695 27.740 -0.921 0.000 2.052 499 C HN 0.523 nan 8.230 nan 0.000 0.488 500 A N -1.534 121.197 122.820 -0.147 0.000 1.975 500 A HA -0.012 4.312 4.320 0.006 0.000 0.215 500 A C 1.645 178.891 177.584 -0.563 0.000 1.170 500 A CA 0.967 52.875 52.037 -0.214 0.000 0.656 500 A CB -0.440 18.413 19.000 -0.245 0.000 0.821 500 A HN 0.775 nan 8.150 nan 0.000 0.449 501 W N -3.214 117.901 121.300 -0.308 0.000 3.063 501 W HA 0.248 4.911 4.660 0.005 0.000 0.246 501 W C 1.126 177.369 176.519 -0.459 0.000 1.145 501 W CA 0.027 57.070 57.345 -0.504 0.000 1.510 501 W CB 0.202 29.074 29.460 -0.980 0.000 0.904 501 W HN 0.286 nan 8.180 nan 0.000 0.679 502 Y N 0.611 121.024 120.300 0.189 0.000 2.458 502 Y HA 0.241 4.794 4.550 0.006 0.000 0.256 502 Y C 0.359 176.274 175.900 0.024 0.000 1.159 502 Y CA -0.704 57.444 58.100 0.081 0.000 1.261 502 Y CB -0.752 37.723 38.460 0.026 0.000 1.119 502 Y HN -0.022 nan 8.280 nan 0.000 0.524 503 E N 0.606 120.867 120.200 0.102 0.000 2.389 503 E HA -0.203 4.151 4.350 0.006 0.000 0.243 503 E C -1.147 175.484 176.600 0.051 0.000 1.154 503 E CA 0.181 56.618 56.400 0.061 0.000 0.723 503 E CB -1.574 28.164 29.700 0.063 0.000 1.261 503 E HN 0.387 nan 8.360 nan 0.000 0.390 504 L N 0.540 121.788 121.223 0.041 0.000 2.341 504 L HA 0.419 4.762 4.340 0.006 0.000 0.278 504 L C 0.955 177.825 176.870 0.000 0.000 1.005 504 L CA -0.811 54.040 54.840 0.018 0.000 0.818 504 L CB 1.661 43.727 42.059 0.011 0.000 1.259 504 L HN 0.063 nan 8.230 nan 0.000 0.418 505 T N -1.047 113.516 114.554 0.014 0.000 2.899 505 T HA 0.224 4.578 4.350 0.006 0.000 0.295 505 T C -1.874 172.859 174.700 0.054 0.000 1.033 505 T CA -1.512 60.605 62.100 0.028 0.000 1.084 505 T CB 1.159 70.048 68.868 0.035 0.000 0.979 505 T HN 0.340 nan 8.240 nan 0.000 0.532 506 P HA -0.085 nan 4.420 nan 0.000 0.218 506 P C 1.465 178.910 177.300 0.241 0.000 1.146 506 P CA 1.471 64.716 63.100 0.241 0.000 0.813 506 P CB -0.230 31.601 31.700 0.219 0.000 0.778 507 A N -0.481 122.422 122.820 0.138 0.000 1.929 507 A HA -0.175 4.149 4.320 0.006 0.000 0.216 507 A C 2.160 179.790 177.584 0.077 0.000 1.176 507 A CA 1.360 53.465 52.037 0.112 0.000 0.628 507 A CB -0.958 18.089 19.000 0.078 0.000 0.816 507 A HN 0.149 nan 8.150 nan 0.000 0.444 508 E N -0.825 119.403 120.200 0.045 0.000 2.072 508 E HA -0.105 4.249 4.350 0.006 0.000 0.191 508 E C 2.039 178.623 176.600 -0.027 0.000 0.985 508 E CA 1.500 57.906 56.400 0.010 0.000 0.801 508 E CB -0.180 29.520 29.700 0.000 0.000 0.750 508 E HN 0.567 nan 8.360 nan 0.000 0.452 509 T N 0.222 114.738 114.554 -0.063 0.000 2.674 509 T HA -0.151 4.203 4.350 0.006 0.000 0.265 509 T C 2.107 176.694 174.700 -0.189 0.000 1.039 509 T CA 1.290 63.260 62.100 -0.217 0.000 1.150 509 T CB -0.294 68.293 68.868 -0.468 0.000 0.864 509 T HN 0.029 nan 8.240 nan 0.000 0.427 510 S N 0.604 116.290 115.700 -0.024 0.000 2.380 510 S HA -0.150 4.324 4.470 0.006 0.000 0.229 510 S C 2.310 176.949 174.600 0.066 0.000 1.043 510 S CA 1.460 59.728 58.200 0.113 0.000 1.038 510 S CB -0.569 62.774 63.200 0.238 0.000 0.872 510 S HN 0.500 nan 8.310 nan 0.000 0.456 511 V N 0.587 120.525 119.914 0.040 0.000 2.548 511 V HA -0.023 4.100 4.120 0.006 0.000 0.249 511 V C 2.003 178.113 176.094 0.026 0.000 1.055 511 V CA 1.490 63.813 62.300 0.038 0.000 1.065 511 V CB -0.514 31.325 31.823 0.028 0.000 0.681 511 V HN 0.326 nan 8.190 nan 0.000 0.462 512 R N -0.146 120.350 120.500 -0.008 0.000 2.075 512 R HA 0.115 4.459 4.340 0.006 0.000 0.232 512 R C 2.354 178.661 176.300 0.012 0.000 1.126 512 R CA 1.914 58.007 56.100 -0.012 0.000 0.963 512 R CB -0.408 29.853 30.300 -0.065 0.000 0.858 512 R HN 0.478 nan 8.270 nan 0.000 0.435 513 L N 0.039 121.251 121.223 -0.018 0.000 2.217 513 L HA -0.038 4.306 4.340 0.006 0.000 0.211 513 L C 2.443 179.394 176.870 0.134 0.000 1.107 513 L CA 0.690 55.544 54.840 0.022 0.000 0.783 513 L CB -0.201 41.832 42.059 -0.043 0.000 0.919 513 L HN 0.073 nan 8.230 nan 0.000 0.442 514 R N 1.108 121.675 120.500 0.113 0.000 2.148 514 R HA -0.022 4.321 4.340 0.006 0.000 0.223 514 R C 2.112 178.486 176.300 0.123 0.000 1.088 514 R CA 1.402 57.577 56.100 0.125 0.000 0.985 514 R CB -0.409 29.951 30.300 0.099 0.000 0.880 514 R HN 0.228 nan 8.270 nan 0.000 0.451 515 A N -0.529 122.360 122.820 0.116 0.000 1.930 515 A HA -0.134 4.189 4.320 0.006 0.000 0.217 515 A C 2.047 179.713 177.584 0.137 0.000 1.175 515 A CA 1.269 53.370 52.037 0.107 0.000 0.627 515 A CB -0.811 18.243 19.000 0.091 0.000 0.815 515 A HN 0.541 nan 8.150 nan 0.000 0.443 516 Y N 0.472 120.796 120.300 0.040 0.000 2.130 516 Y HA -0.062 4.491 4.550 0.006 0.000 0.287 516 Y C 1.901 177.845 175.900 0.073 0.000 1.124 516 Y CA 1.748 59.875 58.100 0.046 0.000 1.118 516 Y CB -0.308 38.171 38.460 0.031 0.000 0.994 516 Y HN 0.169 nan 8.280 nan 0.000 0.497 517 L N 0.624 122.057 121.223 0.349 0.000 2.353 517 L HA -0.222 4.121 4.340 0.006 0.000 0.220 517 L C 1.141 178.065 176.870 0.090 0.000 1.133 517 L CA 1.052 56.028 54.840 0.227 0.000 0.798 517 L CB -0.519 41.672 42.059 0.221 0.000 0.922 517 L HN 0.313 nan 8.230 nan 0.000 0.445 518 N N -1.178 117.569 118.700 0.078 0.000 2.336 518 N HA 0.016 4.760 4.740 0.006 0.000 0.189 518 N C 0.082 175.606 175.510 0.024 0.000 1.113 518 N CA 0.303 53.382 53.050 0.049 0.000 0.858 518 N CB 0.386 38.908 38.487 0.059 0.000 0.970 518 N HN 0.097 nan 8.380 nan 0.000 0.471 519 T N 3.114 117.662 114.554 -0.010 0.000 2.749 519 T HA 0.361 4.714 4.350 0.006 0.000 0.287 519 T C -2.500 172.184 174.700 -0.027 0.000 0.970 519 T CA -1.277 60.814 62.100 -0.016 0.000 0.980 519 T CB 2.180 71.022 68.868 -0.043 0.000 0.924 519 T HN 0.018 nan 8.240 nan 0.000 0.456 520 P HA 0.467 nan 4.420 nan 0.000 0.282 520 P C 0.794 178.131 177.300 0.061 0.000 1.249 520 P CA -0.073 63.033 63.100 0.010 0.000 0.806 520 P CB 0.885 32.578 31.700 -0.012 0.000 0.984 521 G N 0.433 109.247 108.800 0.024 0.000 2.163 521 G HA2 -0.142 3.822 3.960 0.006 0.000 0.213 521 G HA3 -0.142 3.822 3.960 0.006 0.000 0.213 521 G C -0.340 174.667 174.900 0.178 0.000 0.991 521 G CA -0.300 44.842 45.100 0.070 0.000 0.653 521 G HN 0.454 nan 8.290 nan 0.000 0.518 522 L N 0.135 121.385 121.223 0.045 0.000 2.286 522 L HA 0.623 4.966 4.340 0.006 0.000 0.265 522 L C -1.937 174.961 176.870 0.048 0.000 1.012 522 L CA -2.709 52.111 54.840 -0.034 0.000 0.818 522 L CB 1.554 43.375 42.059 -0.398 0.000 1.337 522 L HN -0.169 nan 8.230 nan 0.000 0.438 523 P HA 0.057 nan 4.420 nan 0.000 0.270 523 P C -1.114 176.405 177.300 0.365 0.000 1.227 523 P CA -0.160 63.133 63.100 0.321 0.000 0.788 523 P CB 0.507 32.489 31.700 0.470 0.000 0.926 524 V N -1.244 118.789 119.914 0.199 0.000 2.960 524 V HA 0.843 4.966 4.120 0.006 0.000 0.315 524 V C -0.608 175.211 176.094 -0.460 0.000 1.087 524 V CA -0.729 61.555 62.300 -0.027 0.000 0.982 524 V CB 1.685 33.488 31.823 -0.033 0.000 1.039 524 V HN 0.850 nan 8.190 nan 0.000 0.437 525 C N 2.128 121.112 119.300 -0.528 0.000 3.323 525 C HA 0.610 5.074 4.460 0.006 0.000 0.324 525 C C -0.332 174.464 174.990 -0.324 0.000 1.428 525 C CA -0.349 58.270 59.018 -0.664 0.000 1.368 525 C CB 1.879 28.950 27.740 -1.116 0.000 1.731 525 C HN 1.140 nan 8.230 nan 0.000 0.455 526 Q N 1.572 121.180 119.800 -0.320 0.000 2.394 526 Q HA 0.210 4.553 4.340 0.006 0.000 0.248 526 Q C -0.664 175.173 176.000 -0.272 0.000 0.992 526 Q CA 0.235 55.827 55.803 -0.350 0.000 0.888 526 Q CB 0.519 28.870 28.738 -0.646 0.000 1.257 526 Q HN 0.578 nan 8.270 nan 0.000 0.462 527 D N 1.087 121.400 120.400 -0.144 0.000 2.402 527 D HA 0.023 4.667 4.640 0.006 0.000 0.235 527 D C -0.512 175.886 176.300 0.163 0.000 1.226 527 D CA 0.268 54.286 54.000 0.030 0.000 0.918 527 D CB 0.001 40.830 40.800 0.048 0.000 1.043 527 D HN 0.557 nan 8.370 nan 0.000 0.506 528 H N 3.394 122.569 119.070 0.176 0.000 2.475 528 H HA 0.170 4.729 4.556 0.006 0.000 0.276 528 H C 1.573 177.088 175.328 0.312 0.000 1.126 528 H CA -0.327 55.840 56.048 0.198 0.000 1.023 528 H CB 0.993 30.939 29.762 0.306 0.000 1.669 528 H HN 0.286 nan 8.280 nan 0.000 0.573 529 L N 0.526 121.985 121.223 0.394 0.000 1.994 529 L HA -0.195 4.149 4.340 0.006 0.000 0.208 529 L C 2.631 179.646 176.870 0.241 0.000 1.071 529 L CA 1.943 57.016 54.840 0.389 0.000 0.745 529 L CB -0.409 41.837 42.059 0.312 0.000 0.892 529 L HN 0.491 nan 8.230 nan 0.000 0.431 530 E N 0.358 120.656 120.200 0.163 0.000 2.110 530 E HA -0.295 4.058 4.350 0.006 0.000 0.193 530 E C 2.190 178.801 176.600 0.019 0.000 0.988 530 E CA 1.417 57.868 56.400 0.086 0.000 0.804 530 E CB -0.394 29.346 29.700 0.067 0.000 0.745 530 E HN 0.356 nan 8.360 nan 0.000 0.458 531 F N 0.294 120.146 119.950 -0.162 0.000 2.075 531 F HA -0.072 4.458 4.527 0.006 0.000 0.297 531 F C 1.643 177.244 175.800 -0.332 0.000 1.113 531 F CA 1.725 59.514 58.000 -0.352 0.000 1.218 531 F CB -0.666 37.931 39.000 -0.671 0.000 0.984 531 F HN 0.068 nan 8.300 nan 0.000 0.472 532 W N 0.883 121.909 121.300 -0.457 0.000 2.402 532 W HA -0.095 4.568 4.660 0.005 0.000 0.286 532 W C 2.601 178.639 176.519 -0.801 0.000 1.221 532 W CA 1.042 57.974 57.345 -0.689 0.000 1.257 532 W CB -0.384 28.748 29.460 -0.547 0.000 1.120 532 W HN 0.138 nan 8.180 nan 0.000 0.551 533 E N 0.691 120.586 120.200 -0.508 0.000 2.017 533 E HA -0.240 4.113 4.350 0.006 0.000 0.193 533 E C 2.349 178.905 176.600 -0.073 0.000 0.997 533 E CA 2.084 58.318 56.400 -0.276 0.000 0.804 533 E CB -0.300 29.405 29.700 0.007 0.000 0.757 533 E HN 0.196 nan 8.360 nan 0.000 0.448 534 S N 0.066 115.715 115.700 -0.085 0.000 2.387 534 S HA -0.165 4.309 4.470 0.006 0.000 0.230 534 S C 2.134 176.785 174.600 0.085 0.000 1.035 534 S CA 1.490 59.689 58.200 -0.001 0.000 1.014 534 S CB -0.756 62.400 63.200 -0.073 0.000 0.836 534 S HN 0.149 nan 8.310 nan 0.000 0.466 535 V N 0.832 120.685 119.914 -0.101 0.000 2.237 535 V HA -0.085 4.038 4.120 0.006 0.000 0.245 535 V C 2.264 178.369 176.094 0.019 0.000 1.046 535 V CA 1.947 64.233 62.300 -0.025 0.000 1.007 535 V CB -1.028 30.652 31.823 -0.237 0.000 0.638 535 V HN 0.472 nan 8.190 nan 0.000 0.445 536 F N 0.453 120.370 119.950 -0.055 0.000 2.408 536 F HA -0.134 4.397 4.527 0.006 0.000 0.300 536 F C 2.482 178.244 175.800 -0.063 0.000 1.090 536 F CA 1.605 59.579 58.000 -0.043 0.000 1.427 536 F CB -0.806 38.160 39.000 -0.057 0.000 1.070 536 F HN 0.092 nan 8.300 nan 0.000 0.549 537 T N -1.173 113.450 114.554 0.116 0.000 2.857 537 T HA -0.082 4.271 4.350 0.006 0.000 0.266 537 T C 2.208 176.827 174.700 -0.135 0.000 1.048 537 T CA 1.377 63.508 62.100 0.052 0.000 1.139 537 T CB -0.629 68.311 68.868 0.120 0.000 0.874 537 T HN 0.383 nan 8.240 nan 0.000 0.455 538 G N 0.498 109.104 108.800 -0.324 0.000 2.920 538 G HA2 0.143 4.107 3.960 0.006 0.000 0.208 538 G HA3 0.143 4.107 3.960 0.006 0.000 0.208 538 G C 0.271 174.752 174.900 -0.699 0.000 1.159 538 G CA -0.077 44.323 45.100 -1.166 0.000 0.784 538 G HN 0.313 nan 8.290 nan 0.000 0.535 539 L N 3.102 124.044 121.223 -0.469 0.000 2.466 539 L HA 0.279 4.623 4.340 0.006 0.000 0.248 539 L C 1.078 177.756 176.870 -0.320 0.000 1.240 539 L CA -0.504 53.904 54.840 -0.719 0.000 1.180 539 L CB -0.370 41.232 42.059 -0.763 0.000 1.413 539 L HN 0.111 nan 8.230 nan 0.000 0.406 540 T N -2.686 111.792 114.554 -0.126 0.000 2.922 540 T HA 0.338 4.692 4.350 0.006 0.000 0.285 540 T C 0.303 175.125 174.700 0.203 0.000 1.005 540 T CA -0.516 61.551 62.100 -0.055 0.000 1.061 540 T CB 0.768 69.490 68.868 -0.245 0.000 1.007 540 T HN 0.489 nan 8.240 nan 0.000 0.502 541 H N -0.464 118.736 119.070 0.218 0.000 2.680 541 H HA -0.132 4.427 4.556 0.006 0.000 0.328 541 H C 0.008 175.420 175.328 0.140 0.000 1.139 541 H CA 0.273 56.414 56.048 0.155 0.000 1.124 541 H CB -1.421 28.396 29.762 0.091 0.000 1.584 541 H HN 0.771 nan 8.280 nan 0.000 0.410 542 I N 0.660 121.381 120.570 0.252 0.000 2.823 542 I HA 0.027 4.201 4.170 0.006 0.000 0.290 542 I C 0.992 177.135 176.117 0.043 0.000 1.091 542 I CA -0.026 61.318 61.300 0.073 0.000 1.365 542 I CB 0.708 38.719 38.000 0.020 0.000 1.427 542 I HN 0.276 nan 8.210 nan 0.000 0.583 543 D N 5.545 125.957 120.400 0.021 0.000 2.336 543 D HA 0.129 4.773 4.640 0.006 0.000 0.249 543 D C 0.601 176.907 176.300 0.011 0.000 1.213 543 D CA -0.018 53.998 54.000 0.026 0.000 0.870 543 D CB 1.697 42.539 40.800 0.070 0.000 1.076 543 D HN 0.694 nan 8.370 nan 0.000 0.483 544 A N 3.359 126.171 122.820 -0.012 0.000 2.178 544 A HA -0.134 4.190 4.320 0.006 0.000 0.218 544 A C 2.000 179.558 177.584 -0.043 0.000 1.157 544 A CA 2.035 54.063 52.037 -0.014 0.000 0.689 544 A CB -0.850 18.146 19.000 -0.006 0.000 0.787 544 A HN 0.857 nan 8.150 nan 0.000 0.465 545 H N -2.921 116.086 119.070 -0.106 0.000 2.415 545 H HA 0.147 4.706 4.556 0.006 0.000 0.297 545 H C 1.756 177.041 175.328 -0.072 0.000 1.048 545 H CA 1.336 57.297 56.048 -0.144 0.000 1.365 545 H CB -0.509 29.090 29.762 -0.271 0.000 1.421 545 H HN 0.466 nan 8.280 nan 0.000 0.533 546 F N 0.158 120.082 119.950 -0.042 0.000 2.163 546 F HA 0.011 4.541 4.527 0.006 0.000 0.297 546 F C 2.389 178.156 175.800 -0.055 0.000 1.094 546 F CA 1.234 59.211 58.000 -0.039 0.000 1.290 546 F CB -0.679 38.288 39.000 -0.055 0.000 1.017 546 F HN 0.375 nan 8.300 nan 0.000 0.483 547 L N -0.514 120.779 121.223 0.117 0.000 2.017 547 L HA -0.173 4.171 4.340 0.006 0.000 0.208 547 L C 2.560 179.403 176.870 -0.045 0.000 1.073 547 L CA 2.044 56.882 54.840 -0.003 0.000 0.745 547 L CB -1.272 40.759 42.059 -0.046 0.000 0.894 547 L HN 0.117 nan 8.230 nan 0.000 0.432 548 S N -1.465 114.211 115.700 -0.040 0.000 2.419 548 S HA -0.247 4.226 4.470 0.006 0.000 0.235 548 S C 1.974 176.564 174.600 -0.017 0.000 1.019 548 S CA 1.614 59.778 58.200 -0.060 0.000 0.982 548 S CB -0.201 62.975 63.200 -0.039 0.000 0.789 548 S HN 0.677 nan 8.310 nan 0.000 0.490 549 Q N -0.132 119.688 119.800 0.033 0.000 2.062 549 Q HA -0.060 4.284 4.340 0.006 0.000 0.196 549 Q C 2.486 178.521 176.000 0.059 0.000 0.967 549 Q CA 1.872 57.716 55.803 0.068 0.000 0.832 549 Q CB -0.268 28.553 28.738 0.138 0.000 0.899 549 Q HN 0.853 nan 8.270 nan 0.000 0.442 550 T N -1.065 113.519 114.554 0.050 0.000 2.867 550 T HA -0.101 4.253 4.350 0.006 0.000 0.268 550 T C 1.531 176.258 174.700 0.043 0.000 1.057 550 T CA 1.077 63.200 62.100 0.038 0.000 1.136 550 T CB -0.103 68.782 68.868 0.029 0.000 0.874 550 T HN 0.125 nan 8.240 nan 0.000 0.466 551 K N 0.872 121.257 120.400 -0.025 0.000 1.991 551 K HA -0.133 4.191 4.320 0.006 0.000 0.212 551 K C 2.702 179.426 176.600 0.207 0.000 1.049 551 K CA 1.685 57.960 56.287 -0.021 0.000 0.932 551 K CB -0.330 31.852 32.500 -0.530 0.000 0.717 551 K HN 0.221 nan 8.250 nan 0.000 0.441 552 Q N 0.393 120.265 119.800 0.121 0.000 2.152 552 Q HA -0.161 4.182 4.340 0.006 0.000 0.206 552 Q C 1.908 177.979 176.000 0.118 0.000 0.985 552 Q CA 1.996 57.883 55.803 0.139 0.000 0.863 552 Q CB -0.300 28.489 28.738 0.084 0.000 0.904 552 Q HN 0.421 nan 8.270 nan 0.000 0.422 553 A N -1.224 121.652 122.820 0.094 0.000 2.067 553 A HA 0.163 4.486 4.320 0.006 0.000 0.219 553 A C 1.772 179.397 177.584 0.070 0.000 1.158 553 A CA 1.306 53.384 52.037 0.069 0.000 0.661 553 A CB -0.705 18.324 19.000 0.049 0.000 0.801 553 A HN 0.576 nan 8.150 nan 0.000 0.452 554 G N -0.946 107.920 108.800 0.110 0.000 2.184 554 G HA2 -0.250 3.713 3.960 0.006 0.000 0.264 554 G HA3 -0.250 3.713 3.960 0.006 0.000 0.264 554 G C -0.010 174.917 174.900 0.045 0.000 0.975 554 G CA 0.447 45.603 45.100 0.093 0.000 0.642 554 G HN 0.518 nan 8.290 nan 0.000 0.536 555 D N 0.348 120.766 120.400 0.031 0.000 2.398 555 D HA 0.306 4.950 4.640 0.006 0.000 0.247 555 D C 0.727 177.013 176.300 -0.024 0.000 1.227 555 D CA -0.338 53.656 54.000 -0.011 0.000 0.980 555 D CB 0.199 40.980 40.800 -0.032 0.000 1.106 555 D HN 0.125 nan 8.370 nan 0.000 0.493 556 N N -0.157 118.497 118.700 -0.077 0.000 2.520 556 N HA 0.138 4.882 4.740 0.006 0.000 0.273 556 N C -0.429 175.039 175.510 -0.069 0.000 1.155 556 N CA -0.077 52.836 53.050 -0.228 0.000 0.967 556 N CB -0.090 38.188 38.487 -0.348 0.000 1.092 556 N HN 0.295 nan 8.380 nan 0.000 0.457 557 F N -0.529 119.459 119.950 0.064 0.000 2.905 557 F HA -0.154 4.376 4.527 0.005 0.000 0.311 557 F C -1.373 174.490 175.800 0.105 0.000 1.005 557 F CA -0.399 57.660 58.000 0.099 0.000 1.029 557 F CB -1.570 37.465 39.000 0.059 0.000 1.151 557 F HN 0.529 nan 8.300 nan 0.000 0.805 558 P HA -0.218 nan 4.420 nan 0.000 0.220 558 P C 1.619 179.020 177.300 0.167 0.000 1.148 558 P CA 1.597 64.782 63.100 0.142 0.000 0.803 558 P CB 0.099 31.850 31.700 0.084 0.000 0.782 559 Y N 0.683 121.085 120.300 0.171 0.000 2.130 559 Y HA -0.054 4.499 4.550 0.006 0.000 0.287 559 Y C 2.501 178.567 175.900 0.277 0.000 1.124 559 Y CA 1.355 59.587 58.100 0.219 0.000 1.118 559 Y CB -0.958 37.681 38.460 0.299 0.000 0.994 559 Y HN -0.287 nan 8.280 nan 0.000 0.497 560 L N -1.222 120.257 121.223 0.427 0.000 2.131 560 L HA -0.218 4.125 4.340 0.006 0.000 0.210 560 L C 2.170 179.242 176.870 0.338 0.000 1.092 560 L CA 0.912 55.924 54.840 0.287 0.000 0.759 560 L CB -0.644 41.418 42.059 0.006 0.000 0.903 560 L HN 0.155 nan 8.230 nan 0.000 0.435 561 V N -0.150 119.909 119.914 0.242 0.000 2.346 561 V HA -0.163 3.960 4.120 0.006 0.000 0.244 561 V C 2.666 178.857 176.094 0.162 0.000 1.037 561 V CA 1.618 64.032 62.300 0.190 0.000 1.029 561 V CB -0.539 31.268 31.823 -0.027 0.000 0.663 561 V HN 0.443 nan 8.190 nan 0.000 0.454 562 A N -1.520 121.335 122.820 0.058 0.000 2.070 562 A HA -0.243 4.080 4.320 0.006 0.000 0.220 562 A C 2.082 179.606 177.584 -0.100 0.000 1.159 562 A CA 1.744 53.762 52.037 -0.031 0.000 0.656 562 A CB -0.642 18.336 19.000 -0.037 0.000 0.800 562 A HN 0.648 nan 8.150 nan 0.000 0.453 563 Y N -0.451 119.778 120.300 -0.118 0.000 2.365 563 Y HA -0.045 4.508 4.550 0.006 0.000 0.293 563 Y C 2.495 178.335 175.900 -0.100 0.000 1.119 563 Y CA 1.747 59.776 58.100 -0.118 0.000 1.203 563 Y CB -0.004 38.395 38.460 -0.102 0.000 1.026 563 Y HN 0.435 nan 8.280 nan 0.000 0.549 564 Q N 0.317 120.135 119.800 0.031 0.000 2.172 564 Q HA -0.034 4.309 4.340 0.006 0.000 0.200 564 Q C 2.152 177.948 176.000 -0.340 0.000 0.964 564 Q CA 1.582 57.287 55.803 -0.164 0.000 0.855 564 Q CB -0.395 28.318 28.738 -0.042 0.000 0.918 564 Q HN 0.420 nan 8.270 nan 0.000 0.444 565 A N -0.353 122.283 122.820 -0.307 0.000 1.858 565 A HA -0.172 4.152 4.320 0.006 0.000 0.216 565 A C 2.327 179.577 177.584 -0.558 0.000 1.190 565 A CA 1.976 53.680 52.037 -0.554 0.000 0.617 565 A CB -1.266 17.243 19.000 -0.819 0.000 0.827 565 A HN 0.481 nan 8.150 nan 0.000 0.443 566 T N -0.281 114.009 114.554 -0.440 0.000 2.653 566 T HA -0.175 4.179 4.350 0.006 0.000 0.268 566 T C 1.827 176.369 174.700 -0.263 0.000 1.035 566 T CA 1.796 63.776 62.100 -0.201 0.000 1.154 566 T CB -0.513 68.157 68.868 -0.330 0.000 0.862 566 T HN 0.128 nan 8.240 nan 0.000 0.441 567 V N 0.471 120.134 119.914 -0.418 0.000 2.490 567 V HA -0.192 3.931 4.120 0.006 0.000 0.250 567 V C 2.729 178.632 176.094 -0.319 0.000 1.061 567 V CA 1.291 63.356 62.300 -0.391 0.000 1.064 567 V CB -0.609 30.857 31.823 -0.594 0.000 0.670 567 V HN 0.652 nan 8.190 nan 0.000 0.461 568 C N -0.395 118.701 119.300 -0.340 0.000 2.462 568 C HA -0.036 4.428 4.460 0.006 0.000 0.278 568 C C 3.046 177.929 174.990 -0.178 0.000 1.253 568 C CA 0.756 59.593 59.018 -0.302 0.000 1.713 568 C CB -1.234 26.270 27.740 -0.393 0.000 2.049 568 C HN 0.634 nan 8.230 nan 0.000 0.477 569 A N 1.367 124.120 122.820 -0.112 0.000 1.859 569 A HA -0.217 4.106 4.320 0.006 0.000 0.217 569 A C 2.191 179.777 177.584 0.003 0.000 1.198 569 A CA 1.734 53.779 52.037 0.014 0.000 0.629 569 A CB -0.662 18.457 19.000 0.198 0.000 0.830 569 A HN 0.651 nan 8.150 nan 0.000 0.446 570 R N -0.342 120.157 120.500 -0.002 0.000 2.185 570 R HA -0.145 4.198 4.340 0.006 0.000 0.247 570 R C 1.618 177.918 176.300 0.000 0.000 1.159 570 R CA 1.337 57.439 56.100 0.003 0.000 0.988 570 R CB -0.658 29.647 30.300 0.008 0.000 0.871 570 R HN 0.522 nan 8.270 nan 0.000 0.458 571 A N 0.461 123.265 122.820 -0.026 0.000 2.465 571 A HA 0.259 4.583 4.320 0.006 0.000 0.255 571 A C 1.120 178.650 177.584 -0.090 0.000 1.274 571 A CA 0.587 52.602 52.037 -0.036 0.000 0.920 571 A CB 0.128 19.111 19.000 -0.028 0.000 1.033 571 A HN 0.349 nan 8.150 nan 0.000 0.516 572 Q N -1.282 118.477 119.800 -0.069 0.000 2.385 572 Q HA -0.009 4.334 4.340 0.006 0.000 0.311 572 Q C 0.492 176.340 176.000 -0.252 0.000 1.259 572 Q CA 1.746 57.498 55.803 -0.086 0.000 0.921 572 Q CB -2.852 25.890 28.738 0.007 0.000 1.209 572 Q HN 2.335 nan 8.270 nan 0.000 0.473 573 A N 0.096 122.784 122.820 -0.221 0.000 2.294 573 A HA 0.963 5.287 4.320 0.006 0.000 0.330 573 A C -2.423 175.029 177.584 -0.220 0.000 1.133 573 A CA -1.437 50.441 52.037 -0.264 0.000 0.836 573 A CB 1.372 20.226 19.000 -0.244 0.000 1.190 573 A HN 0.418 nan 8.150 nan 0.000 0.492 574 P HA 0.408 nan 4.420 nan 0.000 0.284 574 P C -2.803 174.193 177.300 -0.507 0.000 1.258 574 P CA -1.825 61.142 63.100 -0.222 0.000 0.824 574 P CB 0.372 32.050 31.700 -0.037 0.000 1.038 575 P HA 0.124 nan 4.420 nan 0.000 0.271 575 P C -1.949 174.675 177.300 -1.126 0.000 1.233 575 P CA -1.423 60.986 63.100 -1.152 0.000 0.789 575 P CB -0.809 30.106 31.700 -1.308 0.000 0.951 576 P HA -0.156 nan 4.420 nan 0.000 0.217 576 P C 0.549 177.556 177.300 -0.489 0.000 1.148 576 P CA 1.869 64.520 63.100 -0.748 0.000 0.834 576 P CB 0.000 31.338 31.700 -0.604 0.000 0.783 577 S N -4.395 110.944 115.700 -0.601 0.000 2.683 577 S HA 0.318 4.792 4.470 0.006 0.000 0.269 577 S C -1.362 173.037 174.600 -0.334 0.000 1.165 577 S CA -0.896 57.153 58.200 -0.251 0.000 0.840 577 S CB -0.174 63.071 63.200 0.075 0.000 1.169 577 S HN -0.013 nan 8.310 nan 0.000 0.490 578 W N 1.232 122.634 121.300 0.169 0.000 2.926 578 W HA 0.383 5.046 4.660 0.005 0.000 0.419 578 W C 0.229 176.853 176.519 0.174 0.000 0.993 578 W CA -0.357 57.091 57.345 0.172 0.000 2.025 578 W CB 0.103 29.613 29.460 0.084 0.000 1.152 578 W HN 0.830 nan 8.180 nan 0.000 0.659 579 D N 0.426 121.017 120.400 0.318 0.000 2.419 579 D HA 0.053 4.697 4.640 0.006 0.000 0.236 579 D C 1.956 178.329 176.300 0.121 0.000 1.165 579 D CA 1.078 55.181 54.000 0.171 0.000 0.882 579 D CB 1.274 42.128 40.800 0.090 0.000 1.201 579 D HN 0.195 nan 8.370 nan 0.000 0.443 580 Q N 3.019 122.859 119.800 0.067 0.000 2.522 580 Q HA -0.211 4.133 4.340 0.006 0.000 0.216 580 Q C 1.963 177.934 176.000 -0.049 0.000 0.986 580 Q CA 1.988 57.818 55.803 0.045 0.000 0.901 580 Q CB -0.890 27.863 28.738 0.026 0.000 0.954 580 Q HN 0.786 nan 8.270 nan 0.000 0.502 581 M N -1.720 117.762 119.600 -0.197 0.000 2.229 581 M HA -0.045 4.438 4.480 0.006 0.000 0.264 581 M C 0.744 176.675 176.300 -0.615 0.000 1.063 581 M CA 1.523 56.521 55.300 -0.503 0.000 1.114 581 M CB 0.121 32.221 32.600 -0.834 0.000 1.387 581 M HN 0.703 nan 8.290 nan 0.000 0.420 582 W N 0.628 121.902 121.300 -0.044 0.000 3.223 582 W HA 0.176 4.840 4.660 0.005 0.000 0.389 582 W C 1.531 178.035 176.519 -0.025 0.000 1.118 582 W CA -0.519 56.751 57.345 -0.125 0.000 1.902 582 W CB 0.072 29.346 29.460 -0.311 0.000 1.094 582 W HN 0.210 nan 8.180 nan 0.000 0.666 583 K N 0.307 120.828 120.400 0.202 0.000 2.442 583 K HA -0.159 4.164 4.320 0.006 0.000 0.198 583 K C 1.724 178.451 176.600 0.211 0.000 1.044 583 K CA 1.762 58.187 56.287 0.231 0.000 0.948 583 K CB -0.586 32.007 32.500 0.155 0.000 0.762 583 K HN 0.052 nan 8.250 nan 0.000 0.472 584 S N 0.209 116.009 115.700 0.166 0.000 2.474 584 S HA -0.031 4.443 4.470 0.006 0.000 0.235 584 S C 1.318 176.076 174.600 0.264 0.000 0.997 584 S CA 0.368 58.690 58.200 0.204 0.000 0.949 584 S CB -0.064 63.236 63.200 0.167 0.000 0.766 584 S HN 0.228 nan 8.310 nan 0.000 0.517 585 L N 1.800 123.141 121.223 0.196 0.000 2.872 585 L HA 0.414 4.757 4.340 0.006 0.000 0.245 585 L C 1.586 178.747 176.870 0.486 0.000 1.211 585 L CA 0.295 55.274 54.840 0.231 0.000 1.013 585 L CB -0.770 41.283 42.059 -0.010 0.000 1.326 585 L HN 0.257 nan 8.230 nan 0.000 0.525 586 T N -1.146 113.657 114.554 0.415 0.000 2.809 586 T HA -0.113 4.241 4.350 0.006 0.000 0.260 586 T C 1.774 176.565 174.700 0.152 0.000 1.039 586 T CA 0.667 62.963 62.100 0.326 0.000 1.141 586 T CB 0.053 69.053 68.868 0.220 0.000 0.869 586 T HN 0.133 nan 8.240 nan 0.000 0.437 587 R N 0.732 121.323 120.500 0.153 0.000 2.425 587 R HA 0.071 4.414 4.340 0.006 0.000 0.206 587 R C 0.248 176.609 176.300 0.101 0.000 1.117 587 R CA 0.739 56.899 56.100 0.100 0.000 1.098 587 R CB -0.437 29.923 30.300 0.100 0.000 0.843 587 R HN 0.376 nan 8.270 nan 0.000 0.480 588 L N -3.229 118.076 121.223 0.136 0.000 3.695 588 L HA 0.199 4.543 4.340 0.006 0.000 0.349 588 L C 1.587 178.548 176.870 0.152 0.000 1.304 588 L CA 0.144 55.063 54.840 0.133 0.000 1.078 588 L CB 0.263 42.421 42.059 0.165 0.000 1.440 588 L HN -0.047 nan 8.230 nan 0.000 0.620 589 K N 1.337 121.794 120.400 0.094 0.000 2.113 589 K HA -0.097 4.226 4.320 0.006 0.000 0.208 589 K C -0.244 176.385 176.600 0.048 0.000 1.047 589 K CA 2.215 58.519 56.287 0.029 0.000 0.928 589 K CB -2.091 30.017 32.500 -0.653 0.000 0.716 589 K HN 0.349 nan 8.250 nan 0.000 0.446 590 P HA -0.114 nan 4.420 nan 0.000 0.217 590 P C 1.339 178.685 177.300 0.077 0.000 1.151 590 P CA 1.248 64.361 63.100 0.021 0.000 0.828 590 P CB -0.179 31.518 31.700 -0.006 0.000 0.788 591 T N 0.563 115.171 114.554 0.090 0.000 2.833 591 T HA -0.013 4.341 4.350 0.006 0.000 0.269 591 T C 1.012 175.822 174.700 0.182 0.000 1.054 591 T CA 0.703 62.873 62.100 0.117 0.000 1.135 591 T CB -0.544 68.383 68.868 0.097 0.000 0.869 591 T HN 0.033 nan 8.240 nan 0.000 0.466 592 L N 2.260 123.580 121.223 0.163 0.000 2.326 592 L HA 0.524 4.868 4.340 0.006 0.000 0.278 592 L C -0.001 176.957 176.870 0.148 0.000 1.092 592 L CA -0.791 54.118 54.840 0.115 0.000 0.810 592 L CB 0.571 42.711 42.059 0.134 0.000 1.153 592 L HN 0.472 nan 8.230 nan 0.000 0.439 593 H N 0.551 119.647 119.070 0.043 0.000 2.981 593 H HA 0.835 5.395 4.556 0.006 0.000 0.327 593 H C -0.280 175.051 175.328 0.006 0.000 1.342 593 H CA -0.412 55.655 56.048 0.031 0.000 1.123 593 H CB 1.462 31.236 29.762 0.020 0.000 1.851 593 H HN 0.842 nan 8.280 nan 0.000 0.531 594 G N -0.140 108.634 108.800 -0.043 0.000 2.655 594 G HA2 0.046 4.010 3.960 0.006 0.000 0.680 594 G HA3 0.046 4.010 3.960 0.006 0.000 0.680 594 G C -3.001 171.847 174.900 -0.088 0.000 1.302 594 G CA -0.674 44.378 45.100 -0.080 0.000 0.872 594 G HN 0.749 nan 8.290 nan 0.000 0.540 595 P HA 0.454 nan 4.420 nan 0.000 0.276 595 P C 0.079 177.290 177.300 -0.148 0.000 1.252 595 P CA -0.060 62.984 63.100 -0.094 0.000 0.802 595 P CB 0.660 32.318 31.700 -0.070 0.000 1.035 596 T N 2.354 116.799 114.554 -0.180 0.000 2.869 596 T HA 0.323 4.677 4.350 0.006 0.000 0.295 596 T C -2.225 172.337 174.700 -0.230 0.000 0.987 596 T CA -1.053 60.893 62.100 -0.257 0.000 1.109 596 T CB -0.022 68.648 68.868 -0.331 0.000 0.932 596 T HN 0.317 nan 8.240 nan 0.000 0.518 597 P HA 0.297 nan 4.420 nan 0.000 0.258 597 P C -0.393 176.718 177.300 -0.315 0.000 1.647 597 P CA -0.426 62.538 63.100 -0.227 0.000 1.099 597 P CB 0.064 31.628 31.700 -0.228 0.000 1.604 598 L N 4.214 125.279 121.223 -0.263 0.000 2.433 598 L HA 0.133 4.476 4.340 0.006 0.000 0.275 598 L C 1.490 178.158 176.870 -0.338 0.000 1.128 598 L CA -0.048 54.608 54.840 -0.307 0.000 0.875 598 L CB 0.626 42.552 42.059 -0.221 0.000 1.171 598 L HN 0.339 nan 8.230 nan 0.000 0.463 599 L N 5.568 126.458 121.223 -0.556 0.000 2.168 599 L HA 0.035 4.379 4.340 0.006 0.000 0.203 599 L C -0.330 176.137 176.870 -0.671 0.000 1.078 599 L CA 0.463 54.891 54.840 -0.686 0.000 0.780 599 L CB -0.043 41.340 42.059 -1.127 0.000 0.939 599 L HN 0.575 nan 8.230 nan 0.000 0.451 600 Y N -2.974 117.164 120.300 -0.270 0.000 2.779 600 Y HA 0.504 5.058 4.550 0.006 0.000 0.340 600 Y C -0.877 174.851 175.900 -0.287 0.000 1.252 600 Y CA -2.292 55.533 58.100 -0.460 0.000 1.072 600 Y CB 0.543 38.435 38.460 -0.946 0.000 1.343 600 Y HN -0.235 nan 8.280 nan 0.000 0.450 601 R N 1.484 121.977 120.500 -0.012 0.000 2.288 601 R HA 0.638 4.982 4.340 0.006 0.000 0.326 601 R C -1.481 174.871 176.300 0.085 0.000 0.959 601 R CA -0.539 55.592 56.100 0.053 0.000 0.834 601 R CB 1.037 31.344 30.300 0.013 0.000 1.157 601 R HN 0.586 nan 8.270 nan 0.000 0.470 602 L N 3.822 125.157 121.223 0.187 0.000 2.283 602 L HA 0.463 4.807 4.340 0.006 0.000 0.281 602 L C 0.935 177.885 176.870 0.134 0.000 1.033 602 L CA -0.269 54.640 54.840 0.114 0.000 0.848 602 L CB 1.089 43.220 42.059 0.120 0.000 1.226 602 L HN 0.956 nan 8.230 nan 0.000 0.429 603 G N 2.933 111.786 108.800 0.089 0.000 2.598 603 G HA2 -0.149 3.815 3.960 0.006 0.000 0.244 603 G HA3 -0.149 3.815 3.960 0.006 0.000 0.244 603 G C -0.174 174.788 174.900 0.104 0.000 1.302 603 G CA -0.208 44.943 45.100 0.085 0.000 0.903 603 G HN 0.916 nan 8.290 nan 0.000 0.575 604 A N -0.261 122.622 122.820 0.105 0.000 2.327 604 A HA 0.695 5.019 4.320 0.006 0.000 0.283 604 A C 0.172 177.825 177.584 0.116 0.000 1.127 604 A CA -0.219 51.875 52.037 0.095 0.000 0.810 604 A CB 0.365 19.410 19.000 0.075 0.000 1.066 604 A HN 1.352 nan 8.150 nan 0.000 0.492 605 L N 1.584 122.843 121.223 0.060 0.000 2.346 605 L HA 0.506 4.849 4.340 0.006 0.000 0.276 605 L C 0.237 177.106 176.870 -0.002 0.000 1.006 605 L CA -0.151 54.696 54.840 0.010 0.000 0.817 605 L CB 0.859 42.895 42.059 -0.038 0.000 1.272 605 L HN 0.997 nan 8.230 nan 0.000 0.421 606 Q N 1.054 120.840 119.800 -0.023 0.000 2.471 606 Q HA 0.134 4.477 4.340 0.006 0.000 0.259 606 Q C 1.022 177.008 176.000 -0.023 0.000 0.850 606 Q CA 0.560 56.362 55.803 -0.002 0.000 0.981 606 Q CB 0.482 29.243 28.738 0.039 0.000 1.180 606 Q HN 0.889 nan 8.270 nan 0.000 0.571 607 N N 1.292 119.948 118.700 -0.072 0.000 2.371 607 N HA 0.389 5.133 4.740 0.006 0.000 0.243 607 N C 0.080 175.542 175.510 -0.080 0.000 1.287 607 N CA 0.468 53.474 53.050 -0.075 0.000 0.911 607 N CB -0.160 38.240 38.487 -0.146 0.000 1.142 607 N HN 0.374 nan 8.380 nan 0.000 0.451 608 E N -1.048 119.116 120.200 -0.061 0.000 2.392 608 E HA 0.545 4.899 4.350 0.006 0.000 0.256 608 E C 0.094 176.639 176.600 -0.092 0.000 1.145 608 E CA 0.052 56.417 56.400 -0.058 0.000 0.929 608 E CB 0.958 30.636 29.700 -0.036 0.000 0.998 608 E HN 1.559 nan 8.360 nan 0.000 0.442 609 V N 0.673 120.537 119.914 -0.083 0.000 3.087 609 V HA 0.740 4.864 4.120 0.006 0.000 0.306 609 V C -0.604 175.441 176.094 -0.081 0.000 1.187 609 V CA 0.184 62.420 62.300 -0.106 0.000 0.999 609 V CB 2.628 34.377 31.823 -0.123 0.000 1.049 609 V HN 1.066 nan 8.190 nan 0.000 0.431 610 T N 5.883 120.384 114.554 -0.088 0.000 2.940 610 T HA 0.639 4.993 4.350 0.006 0.000 0.288 610 T C 0.045 174.709 174.700 -0.060 0.000 1.033 610 T CA -0.546 61.519 62.100 -0.059 0.000 1.033 610 T CB 1.647 70.489 68.868 -0.043 0.000 1.079 610 T HN 0.616 nan 8.240 nan 0.000 0.496 611 L N 0.884 122.086 121.223 -0.036 0.000 3.289 611 L HA 0.264 4.608 4.340 0.006 0.000 0.291 611 L C 1.574 178.444 176.870 -0.001 0.000 1.279 611 L CA -0.474 54.349 54.840 -0.028 0.000 1.025 611 L CB -0.136 41.906 42.059 -0.029 0.000 1.413 611 L HN 0.910 nan 8.230 nan 0.000 0.593 612 T N -5.559 109.000 114.554 0.010 0.000 3.023 612 T HA 0.046 4.400 4.350 0.006 0.000 0.253 612 T C 0.866 175.582 174.700 0.027 0.000 1.038 612 T CA -0.136 61.971 62.100 0.012 0.000 0.962 612 T CB -0.133 68.733 68.868 -0.004 0.000 1.018 612 T HN 0.244 nan 8.240 nan 0.000 0.521 613 H N 3.065 122.108 119.070 -0.044 0.000 3.064 613 H HA 0.055 4.614 4.556 0.006 0.000 0.329 613 H C -1.686 173.638 175.328 -0.007 0.000 1.020 613 H CA -0.842 55.183 56.048 -0.038 0.000 1.402 613 H CB 1.318 31.040 29.762 -0.067 0.000 1.379 613 H HN -0.001 nan 8.280 nan 0.000 0.594 614 P HA -0.183 nan 4.420 nan 0.000 0.217 614 P C 1.486 178.844 177.300 0.096 0.000 1.148 614 P CA 0.955 63.990 63.100 -0.108 0.000 0.834 614 P CB 0.266 31.846 31.700 -0.199 0.000 0.783 615 V N -1.355 118.724 119.914 0.274 0.000 2.649 615 V HA -0.120 4.004 4.120 0.006 0.000 0.248 615 V C 2.236 178.469 176.094 0.232 0.000 1.054 615 V CA 2.007 64.477 62.300 0.284 0.000 1.073 615 V CB -1.730 30.285 31.823 0.321 0.000 0.699 615 V HN 0.149 nan 8.190 nan 0.000 0.463 616 T N 0.304 114.971 114.554 0.188 0.000 2.788 616 T HA -0.161 4.193 4.350 0.006 0.000 0.268 616 T C 1.902 176.664 174.700 0.104 0.000 1.044 616 T CA 1.237 63.384 62.100 0.078 0.000 1.139 616 T CB -0.177 68.709 68.868 0.030 0.000 0.867 616 T HN 0.458 nan 8.240 nan 0.000 0.454 617 K N 0.587 121.056 120.400 0.116 0.000 2.103 617 K HA 0.034 4.357 4.320 0.006 0.000 0.204 617 K C 2.009 178.675 176.600 0.110 0.000 1.052 617 K CA 0.695 57.035 56.287 0.088 0.000 0.945 617 K CB -0.583 31.955 32.500 0.063 0.000 0.722 617 K HN 0.374 nan 8.250 nan 0.000 0.443 618 F N 2.554 122.522 119.950 0.030 0.000 2.069 618 F HA -0.195 4.335 4.527 0.006 0.000 0.298 618 F C 2.086 177.904 175.800 0.031 0.000 1.113 618 F CA 1.418 59.432 58.000 0.025 0.000 1.214 618 F CB -0.285 38.729 39.000 0.024 0.000 0.978 618 F HN -0.179 nan 8.300 nan 0.000 0.474 619 I N -0.128 120.606 120.570 0.273 0.000 2.361 619 I HA -0.338 3.836 4.170 0.006 0.000 0.251 619 I C 2.467 178.655 176.117 0.118 0.000 1.133 619 I CA 1.443 62.862 61.300 0.199 0.000 1.413 619 I CB -0.491 37.674 38.000 0.275 0.000 1.073 619 I HN 0.245 nan 8.210 nan 0.000 0.424 620 M N 0.089 119.738 119.600 0.083 0.000 2.175 620 M HA -0.161 4.322 4.480 0.006 0.000 0.264 620 M C 2.372 178.671 176.300 -0.002 0.000 1.063 620 M CA 1.808 57.143 55.300 0.058 0.000 1.119 620 M CB -0.286 32.335 32.600 0.036 0.000 1.377 620 M HN 0.321 nan 8.290 nan 0.000 0.415 621 A N -1.248 121.526 122.820 -0.075 0.000 2.119 621 A HA -0.126 4.197 4.320 0.006 0.000 0.217 621 A C 2.082 179.566 177.584 -0.167 0.000 1.153 621 A CA 1.115 53.067 52.037 -0.142 0.000 0.692 621 A CB -0.913 17.954 19.000 -0.221 0.000 0.799 621 A HN 0.610 nan 8.150 nan 0.000 0.458 622 C N -0.528 118.683 119.300 -0.149 0.000 2.485 622 C HA 0.199 4.662 4.460 0.006 0.000 0.277 622 C C 1.098 176.176 174.990 0.148 0.000 1.376 622 C CA -0.454 58.519 59.018 -0.075 0.000 1.759 622 C CB -0.942 26.729 27.740 -0.116 0.000 1.970 622 C HN 0.478 nan 8.230 nan 0.000 0.509 623 M N 1.975 121.664 119.600 0.148 0.000 2.260 623 M HA 0.202 4.686 4.480 0.006 0.000 0.348 623 M C 0.429 176.620 176.300 -0.181 0.000 1.342 623 M CA 1.508 56.824 55.300 0.027 0.000 1.040 623 M CB -0.573 32.054 32.600 0.045 0.000 1.810 623 M HN 0.456 nan 8.290 nan 0.000 0.453 624 S N 0.000 115.420 115.700 -0.467 0.000 2.498 624 S HA 0.000 4.474 4.470 0.006 0.000 0.327 624 S CA 0.000 57.931 58.200 -0.449 0.000 1.107 624 S CB 0.000 63.059 63.200 -0.235 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517