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 3kql_1_A DATA FIRST_RESID 189 DATA SEQUENCE SPPAVPQTFQ VAHLHAPTGS GKSTKVPAAY AAQGYKVLVL NPSVAATLGF DATA SEQUENCE GAYMSKAHGI DPNIRTGVRT ITTGAPITYS TYGKFLADGG CSGGAYDIII DATA SEQUENCE CDECHSTDST TILGIGTVLD QAETAGARLV VLATATPPGS VTVPHPNIEE DATA SEQUENCE VALSSTGEIP FYGKAIPIET IKGGRHLIFC HSKKKCDELA AKLSGLGLNA DATA SEQUENCE VAYYRGLDVS VIPTSGDVIV VATDALMTGF TGDFDSVIDC NTCVTQTVDF DATA SEQUENCE SLDPTFTIET TTVPQDAVSR SQRRGRTGRG RMGIYRFVTP GERPSGMFDS DATA SEQUENCE SVLCECYDAG CAWYELTPAE TSVRLRAYLN TPGLPVCQDH LEFWESVFTG DATA SEQUENCE LTHIDAHFLS QTKQAGDNFP YLVAYQATVC ARAQAPPPSW DQMWKCLIRL DATA SEQUENCE KPTLHGPTPL LYRLGAVQNE VTTTHPITKY IMACMSA 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 189 S HA 0.000 nan 4.470 nan 0.000 0.327 189 S C 0.000 174.544 174.600 -0.094 0.000 1.055 189 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 189 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 190 P HA 0.394 nan 4.420 nan 0.000 0.274 190 P C -2.739 174.521 177.300 -0.066 0.000 1.260 190 P CA -1.044 61.928 63.100 -0.213 0.000 0.793 190 P CB -0.329 31.004 31.700 -0.611 0.000 1.048 191 P HA 0.116 nan 4.420 nan 0.000 0.256 191 P C -0.481 176.915 177.300 0.160 0.000 1.189 191 P CA 0.344 63.495 63.100 0.085 0.000 0.808 191 P CB -0.298 31.447 31.700 0.075 0.000 0.793 192 A N 3.930 126.802 122.820 0.086 0.000 2.583 192 A HA 0.070 4.384 4.320 -0.010 0.000 0.231 192 A C 0.276 177.872 177.584 0.021 0.000 1.065 192 A CA -0.010 52.082 52.037 0.092 0.000 0.760 192 A CB 0.040 19.068 19.000 0.047 0.000 1.001 192 A HN 0.382 nan 8.150 nan 0.000 0.509 193 V N 5.265 125.169 119.914 -0.016 0.000 2.385 193 V HA 0.317 4.431 4.120 -0.010 0.000 0.269 193 V C -1.389 174.644 176.094 -0.101 0.000 1.043 193 V CA -0.886 61.302 62.300 -0.186 0.000 0.906 193 V CB 0.669 32.205 31.823 -0.480 0.000 0.995 193 V HN 0.947 nan 8.190 nan 0.000 0.467 194 P HA 0.301 nan 4.420 nan 0.000 0.276 194 P C 0.105 177.376 177.300 -0.047 0.000 1.261 194 P CA -0.530 62.529 63.100 -0.069 0.000 0.800 194 P CB 1.431 33.076 31.700 -0.091 0.000 1.066 195 Q N -0.188 119.603 119.800 -0.016 0.000 2.020 195 Q HA -0.045 4.289 4.340 -0.010 0.000 0.202 195 Q C 1.150 177.155 176.000 0.008 0.000 0.982 195 Q CA 1.748 57.553 55.803 0.004 0.000 0.838 195 Q CB -0.646 28.099 28.738 0.011 0.000 0.899 195 Q HN 0.729 nan 8.270 nan 0.000 0.423 196 T N -3.095 111.464 114.554 0.009 0.000 2.950 196 T HA 0.421 4.766 4.350 -0.010 0.000 0.288 196 T C -0.239 174.492 174.700 0.052 0.000 1.035 196 T CA -1.014 61.113 62.100 0.045 0.000 1.028 196 T CB 0.819 69.719 68.868 0.053 0.000 1.109 196 T HN 0.095 nan 8.240 nan 0.000 0.514 197 F N 1.626 121.550 119.950 -0.043 0.000 2.637 197 F HA 0.242 4.763 4.527 -0.010 0.000 0.372 197 F C 0.452 176.221 175.800 -0.051 0.000 1.107 197 F CA 0.764 58.733 58.000 -0.053 0.000 1.325 197 F CB 0.040 39.016 39.000 -0.040 0.000 1.016 197 F HN 0.711 nan 8.300 nan 0.000 0.593 198 Q N 3.159 122.321 119.800 -1.064 0.000 2.472 198 Q HA 0.503 4.837 4.340 -0.010 0.000 0.281 198 Q C -1.777 173.672 176.000 -0.918 0.000 0.997 198 Q CA -1.029 54.293 55.803 -0.802 0.000 0.828 198 Q CB 2.591 31.108 28.738 -0.368 0.000 1.443 198 Q HN 0.469 nan 8.270 nan 0.000 0.390 199 V N 1.080 120.646 119.914 -0.579 0.000 2.459 199 V HA 0.877 4.991 4.120 -0.010 0.000 0.295 199 V C -0.637 175.293 176.094 -0.273 0.000 1.029 199 V CA -0.397 61.656 62.300 -0.412 0.000 0.874 199 V CB 1.359 33.020 31.823 -0.270 0.000 0.985 199 V HN 0.812 nan 8.190 nan 0.000 0.438 200 A N 3.837 126.490 122.820 -0.279 0.000 2.413 200 A HA 0.812 5.126 4.320 -0.010 0.000 0.307 200 A C -0.822 176.596 177.584 -0.277 0.000 1.087 200 A CA -0.651 51.277 52.037 -0.182 0.000 0.750 200 A CB 1.298 20.221 19.000 -0.127 0.000 1.296 200 A HN 0.887 nan 8.150 nan 0.000 0.423 201 H N 0.634 119.623 119.070 -0.135 0.000 2.457 201 H HA 0.541 5.091 4.556 -0.010 0.000 0.335 201 H C -1.507 173.690 175.328 -0.219 0.000 1.115 201 H CA -0.468 55.482 56.048 -0.164 0.000 1.219 201 H CB 2.028 31.642 29.762 -0.247 0.000 1.471 201 H HN 0.441 nan 8.280 nan 0.000 0.491 202 L N 4.037 125.252 121.223 -0.014 0.000 2.372 202 L HA 0.264 4.598 4.340 -0.010 0.000 0.273 202 L C -1.089 175.894 176.870 0.189 0.000 0.989 202 L CA -0.302 54.544 54.840 0.010 0.000 0.841 202 L CB 0.684 42.764 42.059 0.035 0.000 1.225 202 L HN 0.639 nan 8.230 nan 0.000 0.414 203 H N 4.517 123.616 119.070 0.048 0.000 2.539 203 H HA 0.891 5.441 4.556 -0.010 0.000 0.332 203 H C -0.687 174.653 175.328 0.021 0.000 1.031 203 H CA -0.834 55.237 56.048 0.039 0.000 1.206 203 H CB 1.749 31.529 29.762 0.030 0.000 1.446 203 H HN 0.817 nan 8.280 nan 0.000 0.496 204 A N 4.319 127.222 122.820 0.139 0.000 2.589 204 A HA 0.433 4.747 4.320 -0.010 0.000 0.296 204 A C -2.888 174.727 177.584 0.052 0.000 1.062 204 A CA -1.657 50.422 52.037 0.071 0.000 0.686 204 A CB 1.476 20.509 19.000 0.055 0.000 1.282 204 A HN 0.402 nan 8.150 nan 0.000 0.404 205 P HA 0.187 nan 4.420 nan 0.000 0.269 205 P C 0.422 177.782 177.300 0.101 0.000 1.217 205 P CA 0.421 63.537 63.100 0.026 0.000 0.783 205 P CB 0.045 31.686 31.700 -0.099 0.000 0.898 206 T N -2.715 111.935 114.554 0.159 0.000 2.934 206 T HA 0.292 4.636 4.350 -0.010 0.000 0.306 206 T C 1.311 176.126 174.700 0.192 0.000 1.042 206 T CA 0.454 62.644 62.100 0.150 0.000 1.145 206 T CB -0.703 68.224 68.868 0.098 0.000 0.982 206 T HN 0.899 nan 8.240 nan 0.000 0.544 207 G N 2.228 111.100 108.800 0.121 0.000 2.159 207 G HA2 -0.331 3.623 3.960 -0.010 0.000 0.256 207 G HA3 -0.331 3.623 3.960 -0.010 0.000 0.256 207 G C 1.155 176.112 174.900 0.094 0.000 0.977 207 G CA 0.540 45.697 45.100 0.096 0.000 0.652 207 G HN 0.847 nan 8.290 nan 0.000 0.531 208 S N -0.485 115.270 115.700 0.092 0.000 2.348 208 S HA 0.292 4.756 4.470 -0.010 0.000 0.221 208 S C 2.054 176.691 174.600 0.062 0.000 1.033 208 S CA 2.171 60.410 58.200 0.065 0.000 1.010 208 S CB -0.199 63.031 63.200 0.050 0.000 0.891 208 S HN 2.232 nan 8.310 nan 0.000 0.442 209 G N 0.382 109.221 108.800 0.065 0.000 2.207 209 G HA2 -0.093 3.861 3.960 -0.010 0.000 0.193 209 G HA3 -0.093 3.861 3.960 -0.010 0.000 0.193 209 G C 0.426 175.347 174.900 0.035 0.000 1.050 209 G CA 0.055 45.195 45.100 0.066 0.000 0.780 209 G HN 0.381 nan 8.290 nan 0.000 0.504 210 K N 0.337 120.761 120.400 0.040 0.000 2.097 210 K HA 0.045 4.359 4.320 -0.010 0.000 0.205 210 K C 2.239 178.833 176.600 -0.010 0.000 1.050 210 K CA 1.564 57.863 56.287 0.020 0.000 0.938 210 K CB -0.062 32.467 32.500 0.049 0.000 0.718 210 K HN 0.226 nan 8.250 nan 0.000 0.442 211 S N 0.119 115.812 115.700 -0.011 0.000 2.528 211 S HA -0.022 4.442 4.470 -0.010 0.000 0.219 211 S C 1.641 176.149 174.600 -0.153 0.000 0.985 211 S CA 1.184 59.312 58.200 -0.120 0.000 0.914 211 S CB 0.158 63.255 63.200 -0.172 0.000 0.776 211 S HN 0.522 nan 8.310 nan 0.000 0.526 212 T N -0.140 114.382 114.554 -0.053 0.000 3.272 212 T HA 0.254 4.598 4.350 -0.010 0.000 0.247 212 T C 1.524 176.089 174.700 -0.225 0.000 0.990 212 T CA -0.242 61.824 62.100 -0.057 0.000 1.213 212 T CB -0.236 68.742 68.868 0.184 0.000 1.124 212 T HN 0.038 nan 8.240 nan 0.000 0.401 213 K N 1.216 121.556 120.400 -0.102 0.000 2.009 213 K HA -0.018 4.296 4.320 -0.010 0.000 0.210 213 K C 2.347 178.857 176.600 -0.150 0.000 1.049 213 K CA 1.533 57.761 56.287 -0.099 0.000 0.929 213 K CB -0.817 31.707 32.500 0.039 0.000 0.714 213 K HN 0.141 nan 8.250 nan 0.000 0.440 214 V N 2.206 122.039 119.914 -0.135 0.000 2.231 214 V HA -0.222 3.892 4.120 -0.010 0.000 0.248 214 V C -0.822 175.131 176.094 -0.234 0.000 1.054 214 V CA 2.125 64.292 62.300 -0.221 0.000 1.015 214 V CB -1.325 30.416 31.823 -0.137 0.000 0.638 214 V HN 0.307 nan 8.190 nan 0.000 0.444 215 P HA -0.132 nan 4.420 nan 0.000 0.220 215 P C 1.475 178.762 177.300 -0.020 0.000 1.148 215 P CA 2.075 65.190 63.100 0.025 0.000 0.803 215 P CB -0.012 31.626 31.700 -0.104 0.000 0.782 216 A N 0.632 123.372 122.820 -0.132 0.000 1.929 216 A HA 0.055 4.369 4.320 -0.010 0.000 0.216 216 A C 2.488 180.041 177.584 -0.051 0.000 1.176 216 A CA 1.740 53.702 52.037 -0.126 0.000 0.628 216 A CB -1.385 17.415 19.000 -0.334 0.000 0.816 216 A HN 0.232 nan 8.150 nan 0.000 0.444 217 A N -1.413 121.340 122.820 -0.111 0.000 1.930 217 A HA 0.010 4.324 4.320 -0.010 0.000 0.217 217 A C 2.041 179.605 177.584 -0.034 0.000 1.175 217 A CA 1.374 53.343 52.037 -0.114 0.000 0.627 217 A CB -0.683 18.180 19.000 -0.228 0.000 0.815 217 A HN 0.525 nan 8.150 nan 0.000 0.443 218 Y N -0.053 120.269 120.300 0.038 0.000 2.200 218 Y HA -0.033 4.511 4.550 -0.009 0.000 0.290 218 Y C 2.938 178.918 175.900 0.135 0.000 1.137 218 Y CA 0.428 58.605 58.100 0.129 0.000 1.163 218 Y CB -0.936 37.570 38.460 0.076 0.000 0.988 218 Y HN 0.313 nan 8.280 nan 0.000 0.518 219 A N 0.214 123.167 122.820 0.221 0.000 1.883 219 A HA -0.176 4.138 4.320 -0.010 0.000 0.217 219 A C 2.472 180.091 177.584 0.058 0.000 1.186 219 A CA 2.047 54.155 52.037 0.119 0.000 0.624 219 A CB -1.309 17.732 19.000 0.070 0.000 0.822 219 A HN 0.392 nan 8.150 nan 0.000 0.444 220 A N -0.916 121.932 122.820 0.047 0.000 2.076 220 A HA -0.209 4.105 4.320 -0.010 0.000 0.220 220 A C 1.966 179.540 177.584 -0.018 0.000 1.160 220 A CA 1.667 53.712 52.037 0.013 0.000 0.653 220 A CB -0.479 18.530 19.000 0.014 0.000 0.801 220 A HN 0.698 nan 8.150 nan 0.000 0.455 221 Q N -1.801 117.992 119.800 -0.011 0.000 2.403 221 Q HA 0.282 4.616 4.340 -0.010 0.000 0.203 221 Q C 0.957 176.741 176.000 -0.360 0.000 0.932 221 Q CA 0.357 56.085 55.803 -0.126 0.000 0.945 221 Q CB 0.187 28.924 28.738 -0.002 0.000 1.045 221 Q HN 0.873 nan 8.270 nan 0.000 0.511 222 G N 0.236 108.897 108.800 -0.233 0.000 2.142 222 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.225 222 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.225 222 G C -0.690 174.054 174.900 -0.261 0.000 1.015 222 G CA -0.411 44.542 45.100 -0.245 0.000 0.716 222 G HN 0.202 nan 8.290 nan 0.000 0.508 223 Y N 0.006 120.320 120.300 0.023 0.000 2.420 223 Y HA 0.611 5.155 4.550 -0.010 0.000 0.334 223 Y C 0.871 176.774 175.900 0.005 0.000 1.094 223 Y CA -1.182 56.919 58.100 0.001 0.000 1.126 223 Y CB 1.242 39.690 38.460 -0.021 0.000 1.217 223 Y HN 0.017 nan 8.280 nan 0.000 0.462 224 K N 2.199 122.708 120.400 0.182 0.000 2.276 224 K HA 0.517 4.831 4.320 -0.010 0.000 0.285 224 K C -1.205 175.510 176.600 0.191 0.000 1.062 224 K CA -0.440 55.929 56.287 0.137 0.000 0.918 224 K CB 0.930 33.449 32.500 0.031 0.000 1.055 224 K HN 0.335 nan 8.250 nan 0.000 0.477 225 V N 4.478 124.481 119.914 0.149 0.000 2.513 225 V HA 0.347 4.461 4.120 -0.010 0.000 0.299 225 V C -0.798 175.193 176.094 -0.171 0.000 1.035 225 V CA -1.067 61.224 62.300 -0.016 0.000 0.889 225 V CB 1.513 33.291 31.823 -0.074 0.000 0.988 225 V HN 0.520 nan 8.190 nan 0.000 0.440 226 L N 6.400 127.362 121.223 -0.435 0.000 2.343 226 L HA 0.690 5.024 4.340 -0.010 0.000 0.278 226 L C -0.642 175.880 176.870 -0.580 0.000 0.996 226 L CA -0.096 54.294 54.840 -0.751 0.000 0.831 226 L CB 1.691 42.962 42.059 -1.314 0.000 1.232 226 L HN 0.436 nan 8.230 nan 0.000 0.413 227 V N 6.623 126.181 119.914 -0.595 0.000 2.347 227 V HA 0.428 4.542 4.120 -0.010 0.000 0.280 227 V C 0.109 175.959 176.094 -0.407 0.000 1.021 227 V CA -0.502 61.500 62.300 -0.497 0.000 0.847 227 V CB 1.234 32.679 31.823 -0.631 0.000 0.990 227 V HN 0.610 nan 8.190 nan 0.000 0.444 228 L N 5.560 126.497 121.223 -0.477 0.000 2.282 228 L HA 0.586 4.920 4.340 -0.010 0.000 0.288 228 L C 0.055 176.532 176.870 -0.656 0.000 1.033 228 L CA -0.163 54.245 54.840 -0.721 0.000 0.807 228 L CB 1.116 42.474 42.059 -1.169 0.000 1.209 228 L HN 0.613 nan 8.230 nan 0.000 0.423 229 N N 3.790 122.209 118.700 -0.468 0.000 2.265 229 N HA 0.409 5.144 4.740 -0.010 0.000 0.300 229 N C -2.087 173.427 175.510 0.006 0.000 1.148 229 N CA -1.243 51.748 53.050 -0.098 0.000 0.772 229 N CB 3.127 41.704 38.487 0.149 0.000 1.434 229 N HN 0.257 nan 8.380 nan 0.000 0.481 230 P HA -0.019 nan 4.420 nan 0.000 0.226 230 P C 0.508 177.891 177.300 0.137 0.000 1.161 230 P CA 0.587 63.851 63.100 0.273 0.000 0.804 230 P CB 0.496 32.311 31.700 0.192 0.000 0.829 231 S N -0.385 115.391 115.700 0.125 0.000 2.545 231 S HA 0.206 4.670 4.470 -0.010 0.000 0.275 231 S C 1.331 175.983 174.600 0.086 0.000 1.299 231 S CA -0.644 57.617 58.200 0.102 0.000 1.048 231 S CB 0.658 63.928 63.200 0.118 0.000 0.938 231 S HN -0.225 nan 8.310 nan 0.000 0.496 232 V N 5.403 125.360 119.914 0.070 0.000 2.379 232 V HA -0.054 4.060 4.120 -0.010 0.000 0.245 232 V C 2.710 178.839 176.094 0.059 0.000 1.044 232 V CA 2.083 64.420 62.300 0.062 0.000 1.036 232 V CB -1.342 30.513 31.823 0.054 0.000 0.664 232 V HN 0.976 nan 8.190 nan 0.000 0.453 233 A N 0.109 122.966 122.820 0.063 0.000 1.902 233 A HA -0.123 4.191 4.320 -0.010 0.000 0.217 233 A C 2.411 180.039 177.584 0.072 0.000 1.181 233 A CA 2.136 54.190 52.037 0.029 0.000 0.623 233 A CB -0.743 18.149 19.000 -0.180 0.000 0.818 233 A HN 0.550 nan 8.150 nan 0.000 0.443 234 A N -0.862 121.988 122.820 0.050 0.000 1.845 234 A HA -0.089 4.226 4.320 -0.010 0.000 0.215 234 A C 2.324 179.669 177.584 -0.399 0.000 1.195 234 A CA 2.367 54.306 52.037 -0.162 0.000 0.616 234 A CB -1.476 17.525 19.000 0.002 0.000 0.832 234 A HN 0.425 nan 8.150 nan 0.000 0.443 235 T N 0.866 115.406 114.554 -0.023 0.000 2.624 235 T HA -0.199 4.145 4.350 -0.010 0.000 0.268 235 T C 1.822 176.530 174.700 0.012 0.000 1.041 235 T CA 1.791 63.970 62.100 0.131 0.000 1.159 235 T CB -0.578 68.376 68.868 0.145 0.000 0.863 235 T HN 0.359 nan 8.240 nan 0.000 0.434 236 L N 0.626 121.839 121.223 -0.017 0.000 2.079 236 L HA -0.039 4.295 4.340 -0.010 0.000 0.210 236 L C 3.029 179.844 176.870 -0.091 0.000 1.081 236 L CA 1.329 56.159 54.840 -0.017 0.000 0.752 236 L CB -1.007 41.060 42.059 0.013 0.000 0.896 236 L HN 0.387 nan 8.230 nan 0.000 0.433 237 G N -0.289 108.383 108.800 -0.213 0.000 2.422 237 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.218 237 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.218 237 G C 1.286 175.999 174.900 -0.312 0.000 1.146 237 G CA 0.357 45.278 45.100 -0.298 0.000 0.769 237 G HN 0.207 nan 8.290 nan 0.000 0.547 238 F N 1.938 121.756 119.950 -0.220 0.000 2.250 238 F HA 0.027 4.548 4.527 -0.010 0.000 0.301 238 F C 2.749 178.422 175.800 -0.212 0.000 1.077 238 F CA 0.292 58.084 58.000 -0.346 0.000 1.348 238 F CB -0.912 37.493 39.000 -0.991 0.000 1.040 238 F HN 0.171 nan 8.300 nan 0.000 0.509 239 G N 0.053 108.858 108.800 0.008 0.000 2.587 239 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.217 239 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.217 239 G C 1.973 176.906 174.900 0.055 0.000 1.240 239 G CA 1.349 46.476 45.100 0.045 0.000 0.794 239 G HN 0.459 nan 8.290 nan 0.000 0.580 240 A N -0.396 122.448 122.820 0.039 0.000 1.908 240 A HA -0.065 4.249 4.320 -0.010 0.000 0.218 240 A C 2.265 179.884 177.584 0.058 0.000 1.181 240 A CA 1.911 53.969 52.037 0.035 0.000 0.627 240 A CB -0.704 18.306 19.000 0.016 0.000 0.818 240 A HN 0.572 nan 8.150 nan 0.000 0.445 241 Y N -0.388 119.899 120.300 -0.022 0.000 2.163 241 Y HA -0.191 4.352 4.550 -0.010 0.000 0.288 241 Y C 2.339 178.284 175.900 0.076 0.000 1.136 241 Y CA 2.011 60.114 58.100 0.005 0.000 1.147 241 Y CB -0.149 38.308 38.460 -0.006 0.000 0.987 241 Y HN 0.198 nan 8.280 nan 0.000 0.509 242 M N -0.507 119.141 119.600 0.081 0.000 2.213 242 M HA -0.206 4.268 4.480 -0.010 0.000 0.263 242 M C 2.496 178.797 176.300 0.001 0.000 1.062 242 M CA 1.617 56.959 55.300 0.070 0.000 1.105 242 M CB -1.477 31.222 32.600 0.165 0.000 1.385 242 M HN 0.348 nan 8.290 nan 0.000 0.417 243 S N 0.472 116.166 115.700 -0.010 0.000 2.345 243 S HA -0.128 4.336 4.470 -0.010 0.000 0.220 243 S C 1.893 176.449 174.600 -0.074 0.000 1.031 243 S CA 1.343 59.534 58.200 -0.017 0.000 0.996 243 S CB 0.107 63.307 63.200 0.001 0.000 0.882 243 S HN 0.493 nan 8.310 nan 0.000 0.445 244 K N 0.665 120.988 120.400 -0.130 0.000 2.116 244 K HA 0.194 4.508 4.320 -0.010 0.000 0.203 244 K C 2.089 178.535 176.600 -0.256 0.000 1.052 244 K CA 1.089 57.281 56.287 -0.159 0.000 0.952 244 K CB -0.182 32.240 32.500 -0.131 0.000 0.729 244 K HN 0.376 nan 8.250 nan 0.000 0.446 245 A N 0.193 122.735 122.820 -0.464 0.000 2.220 245 A HA 0.042 4.357 4.320 -0.010 0.000 0.211 245 A C 0.925 178.111 177.584 -0.662 0.000 1.176 245 A CA 0.379 52.046 52.037 -0.616 0.000 0.834 245 A CB 0.035 18.408 19.000 -1.044 0.000 0.868 245 A HN 0.236 nan 8.150 nan 0.000 0.488 246 H N -1.208 117.728 119.070 -0.224 0.000 3.230 246 H HA 0.230 4.780 4.556 -0.010 0.000 0.259 246 H C 1.021 176.309 175.328 -0.067 0.000 1.195 246 H CA 0.191 56.171 56.048 -0.112 0.000 1.112 246 H CB 0.360 30.078 29.762 -0.074 0.000 1.638 246 H HN 0.522 nan 8.280 nan 0.000 0.624 247 G N 2.189 110.987 108.800 -0.005 0.000 2.370 247 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.293 247 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.293 247 G C 0.021 174.940 174.900 0.032 0.000 0.992 247 G CA 0.890 45.991 45.100 0.001 0.000 1.247 247 G HN 0.531 nan 8.290 nan 0.000 0.505 248 I N -0.410 120.185 120.570 0.042 0.000 2.763 248 I HA 0.201 4.365 4.170 -0.010 0.000 0.279 248 I C -1.552 174.607 176.117 0.071 0.000 1.495 248 I CA -0.886 60.448 61.300 0.057 0.000 1.125 248 I CB 1.249 39.291 38.000 0.071 0.000 1.467 248 I HN 0.082 nan 8.210 nan 0.000 0.423 249 D N 10.387 130.823 120.400 0.061 0.000 2.393 249 D HA 0.377 5.011 4.640 -0.010 0.000 0.232 249 D C -2.308 174.051 176.300 0.098 0.000 1.192 249 D CA -1.589 52.453 54.000 0.071 0.000 0.882 249 D CB 1.160 41.990 40.800 0.050 0.000 1.038 249 D HN 0.272 nan 8.370 nan 0.000 0.499 250 P HA 0.165 nan 4.420 nan 0.000 0.279 250 P C -0.339 177.065 177.300 0.174 0.000 1.276 250 P CA -0.701 62.511 63.100 0.187 0.000 0.801 250 P CB 1.006 32.911 31.700 0.343 0.000 1.127 251 N N 0.471 119.273 118.700 0.170 0.000 2.529 251 N HA 0.253 4.987 4.740 -0.010 0.000 0.278 251 N C -0.263 175.361 175.510 0.190 0.000 1.146 251 N CA -0.020 53.120 53.050 0.149 0.000 0.980 251 N CB 0.493 39.059 38.487 0.132 0.000 1.124 251 N HN 0.311 nan 8.380 nan 0.000 0.458 252 I N 2.075 122.737 120.570 0.153 0.000 2.465 252 I HA 0.361 4.525 4.170 -0.010 0.000 0.291 252 I C 0.112 176.301 176.117 0.120 0.000 1.014 252 I CA -0.434 60.962 61.300 0.159 0.000 1.093 252 I CB 1.616 39.691 38.000 0.126 0.000 1.267 252 I HN 0.283 nan 8.210 nan 0.000 0.431 253 R N 3.771 124.341 120.500 0.117 0.000 2.473 253 R HA 0.618 4.952 4.340 -0.010 0.000 0.303 253 R C -0.586 175.761 176.300 0.079 0.000 1.002 253 R CA -0.538 55.616 56.100 0.091 0.000 0.884 253 R CB 2.503 32.858 30.300 0.090 0.000 1.173 253 R HN 0.810 nan 8.270 nan 0.000 0.464 254 T N -2.217 112.377 114.554 0.066 0.000 2.864 254 T HA 0.350 4.694 4.350 -0.010 0.000 0.299 254 T C 1.113 175.839 174.700 0.043 0.000 1.166 254 T CA -0.484 61.648 62.100 0.053 0.000 1.007 254 T CB 1.870 70.769 68.868 0.051 0.000 1.219 254 T HN 0.445 nan 8.240 nan 0.000 0.506 255 G N -0.031 108.785 108.800 0.027 0.000 2.442 255 G HA2 -0.141 3.813 3.960 -0.010 0.000 0.219 255 G HA3 -0.141 3.813 3.960 -0.010 0.000 0.219 255 G C 1.325 176.240 174.900 0.024 0.000 1.141 255 G CA 1.129 46.239 45.100 0.017 0.000 0.763 255 G HN 0.789 nan 8.290 nan 0.000 0.554 256 V N -0.746 119.183 119.914 0.025 0.000 2.825 256 V HA 0.401 4.515 4.120 -0.010 0.000 0.246 256 V C 1.038 177.153 176.094 0.035 0.000 1.068 256 V CA 0.865 63.182 62.300 0.028 0.000 1.088 256 V CB -0.037 31.801 31.823 0.025 0.000 0.733 256 V HN 0.296 nan 8.190 nan 0.000 0.468 257 R N -0.708 119.816 120.500 0.040 0.000 2.698 257 R HA 0.531 4.865 4.340 -0.010 0.000 0.275 257 R C -1.510 174.820 176.300 0.051 0.000 1.001 257 R CA -0.306 55.820 56.100 0.043 0.000 0.896 257 R CB 2.307 32.632 30.300 0.041 0.000 1.218 257 R HN 0.255 nan 8.270 nan 0.000 0.462 258 T N 4.081 118.666 114.554 0.052 0.000 2.916 258 T HA 0.513 4.857 4.350 -0.010 0.000 0.298 258 T C -0.791 173.944 174.700 0.058 0.000 1.031 258 T CA -0.479 61.657 62.100 0.060 0.000 0.993 258 T CB 1.230 70.133 68.868 0.059 0.000 1.045 258 T HN 0.414 nan 8.240 nan 0.000 0.454 259 I N 2.681 123.292 120.570 0.068 0.000 2.468 259 I HA 0.311 4.475 4.170 -0.010 0.000 0.284 259 I C -0.233 175.927 176.117 0.072 0.000 1.038 259 I CA -0.582 60.757 61.300 0.064 0.000 1.083 259 I CB 1.936 39.976 38.000 0.066 0.000 1.223 259 I HN 0.514 nan 8.210 nan 0.000 0.443 260 T N 2.947 117.537 114.554 0.061 0.000 2.767 260 T HA 0.317 4.661 4.350 -0.010 0.000 0.284 260 T C 0.883 175.615 174.700 0.053 0.000 0.973 260 T CA -0.474 61.662 62.100 0.061 0.000 0.996 260 T CB 1.303 70.202 68.868 0.052 0.000 0.927 260 T HN 0.771 nan 8.240 nan 0.000 0.456 261 T N -1.151 113.437 114.554 0.057 0.000 2.975 261 T HA 0.417 4.761 4.350 -0.010 0.000 0.261 261 T C 1.687 176.411 174.700 0.040 0.000 0.984 261 T CA 0.434 62.562 62.100 0.047 0.000 0.911 261 T CB 0.155 69.056 68.868 0.054 0.000 1.127 261 T HN 0.986 nan 8.240 nan 0.000 0.514 262 G N 1.723 110.549 108.800 0.043 0.000 2.176 262 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.253 262 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.253 262 G C 0.446 175.365 174.900 0.031 0.000 0.979 262 G CA -0.001 45.117 45.100 0.030 0.000 0.641 262 G HN 1.227 nan 8.290 nan 0.000 0.530 263 A N 0.756 123.604 122.820 0.048 0.000 2.429 263 A HA 0.618 4.932 4.320 -0.010 0.000 0.242 263 A C 0.146 177.762 177.584 0.052 0.000 1.088 263 A CA 0.056 52.123 52.037 0.050 0.000 0.784 263 A CB 0.386 19.426 19.000 0.068 0.000 1.038 263 A HN 0.210 nan 8.150 nan 0.000 0.501 264 P HA 0.087 nan 4.420 nan 0.000 0.237 264 P C -0.106 177.239 177.300 0.076 0.000 1.178 264 P CA 0.917 64.048 63.100 0.052 0.000 0.766 264 P CB 0.013 31.739 31.700 0.042 0.000 0.876 265 I N -0.428 120.176 120.570 0.056 0.000 2.441 265 I HA 0.306 4.470 4.170 -0.010 0.000 0.295 265 I C -0.125 175.987 176.117 -0.009 0.000 0.994 265 I CA -0.415 60.875 61.300 -0.018 0.000 1.144 265 I CB 2.211 40.178 38.000 -0.056 0.000 1.314 265 I HN -0.326 nan 8.210 nan 0.000 0.445 266 T N 4.599 119.075 114.554 -0.129 0.000 2.881 266 T HA 0.509 4.853 4.350 -0.010 0.000 0.290 266 T C -1.165 173.364 174.700 -0.286 0.000 1.000 266 T CA -0.524 61.534 62.100 -0.070 0.000 0.978 266 T CB 0.950 69.850 68.868 0.053 0.000 0.997 266 T HN 0.170 nan 8.240 nan 0.000 0.443 267 Y N 1.424 121.706 120.300 -0.030 0.000 2.352 267 Y HA 0.661 5.206 4.550 -0.008 0.000 0.339 267 Y C 0.601 176.486 175.900 -0.025 0.000 0.992 267 Y CA -0.457 57.617 58.100 -0.043 0.000 1.100 267 Y CB 2.046 40.552 38.460 0.076 0.000 1.192 267 Y HN 0.627 nan 8.280 nan 0.000 0.458 268 S N 1.235 116.958 115.700 0.038 0.000 2.607 268 S HA 0.675 5.139 4.470 -0.010 0.000 0.273 268 S C -0.680 173.876 174.600 -0.073 0.000 1.148 268 S CA -0.671 57.531 58.200 0.004 0.000 0.833 268 S CB 1.096 64.281 63.200 -0.023 0.000 1.130 268 S HN 0.673 nan 8.310 nan 0.000 0.470 269 T N 0.879 115.413 114.554 -0.033 0.000 2.902 269 T HA 0.464 4.808 4.350 -0.010 0.000 0.280 269 T C 0.648 175.298 174.700 -0.084 0.000 0.992 269 T CA -0.311 61.754 62.100 -0.059 0.000 1.015 269 T CB 0.370 69.257 68.868 0.031 0.000 1.044 269 T HN 0.604 nan 8.240 nan 0.000 0.520 270 Y N 1.273 121.574 120.300 0.002 0.000 2.181 270 Y HA 0.054 4.598 4.550 -0.010 0.000 0.288 270 Y C 2.814 178.743 175.900 0.048 0.000 1.146 270 Y CA 1.830 59.942 58.100 0.020 0.000 1.164 270 Y CB -1.054 37.381 38.460 -0.042 0.000 0.982 270 Y HN 0.903 nan 8.280 nan 0.000 0.515 271 G N -0.278 108.614 108.800 0.154 0.000 2.459 271 G HA2 -0.342 3.612 3.960 -0.010 0.000 0.217 271 G HA3 -0.342 3.612 3.960 -0.010 0.000 0.217 271 G C 1.687 176.634 174.900 0.078 0.000 1.183 271 G CA 1.377 46.529 45.100 0.086 0.000 0.776 271 G HN 0.232 nan 8.290 nan 0.000 0.552 272 K N 0.042 120.489 120.400 0.078 0.000 2.148 272 K HA 0.010 4.324 4.320 -0.010 0.000 0.204 272 K C 2.005 178.655 176.600 0.084 0.000 1.050 272 K CA 0.716 57.049 56.287 0.076 0.000 0.942 272 K CB -0.577 31.964 32.500 0.069 0.000 0.724 272 K HN 0.272 nan 8.250 nan 0.000 0.446 273 F N 0.593 120.503 119.950 -0.066 0.000 2.134 273 F HA -0.094 4.427 4.527 -0.009 0.000 0.299 273 F C 1.422 177.152 175.800 -0.116 0.000 1.097 273 F CA 1.440 59.387 58.000 -0.089 0.000 1.264 273 F CB -0.243 38.684 39.000 -0.122 0.000 1.001 273 F HN -0.030 nan 8.300 nan 0.000 0.479 274 L N 0.017 121.036 121.223 -0.340 0.000 2.027 274 L HA -0.126 4.208 4.340 -0.010 0.000 0.206 274 L C 2.840 179.475 176.870 -0.391 0.000 1.074 274 L CA 1.143 55.582 54.840 -0.668 0.000 0.745 274 L CB -1.209 40.140 42.059 -1.183 0.000 0.898 274 L HN 0.238 nan 8.230 nan 0.000 0.433 275 A N -0.471 122.307 122.820 -0.070 0.000 1.978 275 A HA -0.226 4.089 4.320 -0.010 0.000 0.220 275 A C 1.793 179.402 177.584 0.041 0.000 1.170 275 A CA 1.876 54.018 52.037 0.175 0.000 0.636 275 A CB -0.444 18.684 19.000 0.213 0.000 0.810 275 A HN 0.358 nan 8.150 nan 0.000 0.448 276 D N -1.557 118.815 120.400 -0.047 0.000 2.363 276 D HA 0.218 4.853 4.640 -0.010 0.000 0.220 276 D C 1.354 177.589 176.300 -0.109 0.000 0.994 276 D CA 1.214 55.185 54.000 -0.047 0.000 0.890 276 D CB 0.203 40.992 40.800 -0.018 0.000 0.906 276 D HN 0.627 nan 8.370 nan 0.000 0.530 277 G N -0.594 108.085 108.800 -0.201 0.000 2.184 277 G HA2 -0.043 3.911 3.960 -0.010 0.000 0.206 277 G HA3 -0.043 3.911 3.960 -0.010 0.000 0.206 277 G C 0.851 175.536 174.900 -0.358 0.000 0.995 277 G CA 0.073 45.048 45.100 -0.208 0.000 0.651 277 G HN 0.744 nan 8.290 nan 0.000 0.511 278 G N -1.134 107.230 108.800 -0.726 0.000 2.525 278 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.248 278 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.248 278 G C 1.132 175.744 174.900 -0.480 0.000 1.238 278 G CA 0.529 44.974 45.100 -1.093 0.000 0.926 278 G HN 1.351 nan 8.290 nan 0.000 0.574 279 C N 1.099 120.339 119.300 -0.099 0.000 2.496 279 C HA 0.343 4.797 4.460 -0.010 0.000 0.294 279 C C 2.603 177.620 174.990 0.046 0.000 1.490 279 C CA 1.258 60.342 59.018 0.111 0.000 1.672 279 C CB -1.770 26.039 27.740 0.115 0.000 1.580 279 C HN 0.609 nan 8.230 nan 0.000 0.598 280 S N -0.338 115.347 115.700 -0.025 0.000 2.523 280 S HA 0.111 4.575 4.470 -0.010 0.000 0.217 280 S C 1.733 176.333 174.600 0.001 0.000 0.996 280 S CA 0.415 58.606 58.200 -0.016 0.000 0.921 280 S CB 0.325 63.501 63.200 -0.042 0.000 0.829 280 S HN 0.705 nan 8.310 nan 0.000 0.495 281 G N 1.308 110.117 108.800 0.014 0.000 3.383 281 G HA2 0.529 4.483 3.960 -0.010 0.000 0.251 281 G HA3 0.529 4.483 3.960 -0.010 0.000 0.251 281 G C 0.387 175.353 174.900 0.109 0.000 1.203 281 G CA 0.121 45.248 45.100 0.045 0.000 0.852 281 G HN 0.625 nan 8.290 nan 0.000 0.531 282 G N -1.793 107.065 108.800 0.097 0.000 2.329 282 G HA2 0.554 4.508 3.960 -0.010 0.000 0.308 282 G HA3 0.554 4.508 3.960 -0.010 0.000 0.308 282 G C -1.112 173.785 174.900 -0.006 0.000 1.587 282 G CA -0.173 44.945 45.100 0.029 0.000 0.978 282 G HN 0.949 nan 8.290 nan 0.000 0.685 283 A N 0.730 123.418 122.820 -0.220 0.000 2.273 283 A HA 0.851 5.165 4.320 -0.010 0.000 0.315 283 A C -1.057 176.322 177.584 -0.343 0.000 1.256 283 A CA -0.479 51.467 52.037 -0.151 0.000 0.851 283 A CB 0.459 19.396 19.000 -0.104 0.000 1.172 283 A HN 0.902 nan 8.150 nan 0.000 0.508 284 Y N 0.582 120.876 120.300 -0.009 0.000 2.509 284 Y HA 0.349 4.894 4.550 -0.010 0.000 0.341 284 Y C 0.756 176.631 175.900 -0.042 0.000 1.038 284 Y CA -0.840 57.242 58.100 -0.029 0.000 1.089 284 Y CB 1.816 40.243 38.460 -0.056 0.000 1.241 284 Y HN 0.708 nan 8.280 nan 0.000 0.468 285 D N 1.080 121.534 120.400 0.090 0.000 2.216 285 D HA 0.106 4.740 4.640 -0.010 0.000 0.208 285 D C 0.022 176.247 176.300 -0.125 0.000 0.960 285 D CA 1.438 55.429 54.000 -0.015 0.000 0.861 285 D CB 0.739 41.537 40.800 -0.003 0.000 0.985 285 D HN 0.339 nan 8.370 nan 0.000 0.493 286 I N 1.116 121.600 120.570 -0.144 0.000 2.498 286 I HA 0.322 4.486 4.170 -0.010 0.000 0.290 286 I C -0.657 175.330 176.117 -0.217 0.000 1.032 286 I CA -0.583 60.548 61.300 -0.281 0.000 1.073 286 I CB 2.844 40.510 38.000 -0.556 0.000 1.251 286 I HN -0.312 nan 8.210 nan 0.000 0.426 287 I N 6.452 126.892 120.570 -0.217 0.000 2.410 287 I HA 0.379 4.543 4.170 -0.010 0.000 0.286 287 I C -0.702 175.273 176.117 -0.236 0.000 1.009 287 I CA -0.696 60.454 61.300 -0.250 0.000 1.111 287 I CB 1.725 39.603 38.000 -0.203 0.000 1.262 287 I HN 0.277 nan 8.210 nan 0.000 0.443 288 I N 5.431 125.845 120.570 -0.260 0.000 2.315 288 I HA 0.173 4.337 4.170 -0.010 0.000 0.291 288 I C -0.000 176.001 176.117 -0.193 0.000 1.006 288 I CA -0.481 60.704 61.300 -0.191 0.000 1.265 288 I CB 1.196 39.097 38.000 -0.164 0.000 1.387 288 I HN 0.576 nan 8.210 nan 0.000 0.475 289 C N 5.710 124.945 119.300 -0.108 0.000 2.116 289 C HA 0.238 4.692 4.460 -0.010 0.000 0.367 289 C C 0.727 175.749 174.990 0.053 0.000 1.039 289 C CA -0.698 58.314 59.018 -0.009 0.000 1.465 289 C CB -1.085 26.684 27.740 0.049 0.000 1.783 289 C HN 0.611 nan 8.230 nan 0.000 0.470 290 D N 1.935 122.352 120.400 0.030 0.000 2.361 290 D HA 0.054 4.688 4.640 -0.010 0.000 0.239 290 D C 0.757 177.129 176.300 0.121 0.000 1.200 290 D CA 0.651 54.694 54.000 0.073 0.000 0.915 290 D CB 0.551 41.389 40.800 0.064 0.000 1.170 290 D HN 0.499 nan 8.370 nan 0.000 0.444 291 E N 0.010 120.257 120.200 0.079 0.000 2.199 291 E HA -0.228 4.117 4.350 -0.010 0.000 0.208 291 E C 1.244 177.659 176.600 -0.308 0.000 1.310 291 E CA 0.361 56.687 56.400 -0.123 0.000 0.709 291 E CB -2.155 27.485 29.700 -0.100 0.000 1.127 291 E HN 0.587 nan 8.360 nan 0.000 0.354 292 C N -1.879 117.364 119.300 -0.095 0.000 2.466 292 C HA -0.012 4.442 4.460 -0.010 0.000 0.283 292 C C 2.097 177.035 174.990 -0.087 0.000 1.472 292 C CA 0.713 59.690 59.018 -0.070 0.000 1.765 292 C CB -1.400 26.352 27.740 0.020 0.000 1.724 292 C HN 0.666 nan 8.230 nan 0.000 0.560 293 H N 0.497 119.583 119.070 0.027 0.000 2.535 293 H HA 0.248 4.798 4.556 -0.010 0.000 0.273 293 H C 1.045 176.369 175.328 -0.007 0.000 0.983 293 H CA 0.522 56.580 56.048 0.016 0.000 1.238 293 H CB -0.941 28.820 29.762 -0.001 0.000 1.412 293 H HN 0.329 nan 8.280 nan 0.000 0.562 294 S N 0.925 116.305 115.700 -0.534 0.000 2.558 294 S HA 0.046 4.510 4.470 -0.010 0.000 0.291 294 S C 0.889 175.362 174.600 -0.212 0.000 1.306 294 S CA 0.630 58.666 58.200 -0.273 0.000 1.056 294 S CB 0.468 63.469 63.200 -0.332 0.000 0.836 294 S HN 0.767 nan 8.310 nan 0.000 0.504 295 T N -1.487 112.958 114.554 -0.181 0.000 3.266 295 T HA 0.161 4.505 4.350 -0.010 0.000 0.278 295 T C -0.176 174.321 174.700 -0.338 0.000 1.010 295 T CA -0.800 61.095 62.100 -0.342 0.000 0.909 295 T CB -0.434 68.326 68.868 -0.181 0.000 1.122 295 T HN 0.705 nan 8.240 nan 0.000 0.536 296 D N 1.248 121.481 120.400 -0.278 0.000 2.255 296 D HA 0.136 4.770 4.640 -0.010 0.000 0.249 296 D C 1.334 177.450 176.300 -0.307 0.000 1.078 296 D CA -0.156 53.706 54.000 -0.230 0.000 0.896 296 D CB 2.035 42.739 40.800 -0.161 0.000 1.194 296 D HN 0.219 nan 8.370 nan 0.000 0.429 297 S N 2.451 117.991 115.700 -0.265 0.000 2.380 297 S HA -0.274 4.190 4.470 -0.010 0.000 0.229 297 S C 1.720 176.162 174.600 -0.263 0.000 1.043 297 S CA 1.777 59.811 58.200 -0.277 0.000 1.038 297 S CB -0.973 62.093 63.200 -0.224 0.000 0.872 297 S HN 0.636 nan 8.310 nan 0.000 0.456 298 T N 1.838 116.270 114.554 -0.203 0.000 2.746 298 T HA -0.079 4.266 4.350 -0.010 0.000 0.267 298 T C 1.999 176.546 174.700 -0.254 0.000 1.039 298 T CA 1.969 63.980 62.100 -0.149 0.000 1.142 298 T CB -0.980 67.844 68.868 -0.073 0.000 0.866 298 T HN 0.626 nan 8.240 nan 0.000 0.444 299 T N 2.378 116.696 114.554 -0.394 0.000 2.812 299 T HA 0.021 4.365 4.350 -0.010 0.000 0.264 299 T C 1.968 176.266 174.700 -0.670 0.000 1.042 299 T CA 0.582 62.219 62.100 -0.772 0.000 1.140 299 T CB -0.223 68.232 68.868 -0.688 0.000 0.870 299 T HN 0.191 nan 8.240 nan 0.000 0.445 300 I N 1.272 121.494 120.570 -0.580 0.000 2.099 300 I HA -0.114 4.050 4.170 -0.010 0.000 0.239 300 I C 2.402 178.202 176.117 -0.529 0.000 1.066 300 I CA 1.310 62.163 61.300 -0.743 0.000 1.324 300 I CB -1.389 36.102 38.000 -0.848 0.000 1.037 300 I HN 0.243 nan 8.210 nan 0.000 0.401 301 L N 0.614 121.605 121.223 -0.387 0.000 2.127 301 L HA -0.175 4.159 4.340 -0.010 0.000 0.211 301 L C 2.473 179.246 176.870 -0.161 0.000 1.089 301 L CA 1.658 56.342 54.840 -0.260 0.000 0.757 301 L CB -0.651 41.277 42.059 -0.218 0.000 0.899 301 L HN 0.306 nan 8.230 nan 0.000 0.434 302 G N 0.110 108.815 108.800 -0.157 0.000 2.453 302 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.215 302 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.215 302 G C 1.478 176.454 174.900 0.128 0.000 1.201 302 G CA 0.912 46.067 45.100 0.092 0.000 0.784 302 G HN 0.365 nan 8.290 nan 0.000 0.545 303 I N 1.457 122.007 120.570 -0.034 0.000 2.286 303 I HA -0.108 4.056 4.170 -0.010 0.000 0.248 303 I C 3.040 179.250 176.117 0.156 0.000 1.115 303 I CA 0.956 62.309 61.300 0.087 0.000 1.392 303 I CB -0.382 37.678 38.000 0.101 0.000 1.065 303 I HN 0.266 nan 8.210 nan 0.000 0.418 304 G N 0.102 108.987 108.800 0.141 0.000 2.422 304 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.218 304 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.218 304 G C 1.644 176.595 174.900 0.084 0.000 1.146 304 G CA 1.363 46.548 45.100 0.142 0.000 0.769 304 G HN 0.285 nan 8.290 nan 0.000 0.547 305 T N 0.977 115.576 114.554 0.075 0.000 2.674 305 T HA -0.170 4.174 4.350 -0.010 0.000 0.265 305 T C 2.706 177.484 174.700 0.130 0.000 1.039 305 T CA 2.089 64.237 62.100 0.079 0.000 1.150 305 T CB -0.551 68.368 68.868 0.086 0.000 0.864 305 T HN 0.342 nan 8.240 nan 0.000 0.427 306 V N 0.646 120.680 119.914 0.200 0.000 2.407 306 V HA -0.036 4.078 4.120 -0.010 0.000 0.248 306 V C 2.236 178.378 176.094 0.079 0.000 1.055 306 V CA 1.527 63.917 62.300 0.150 0.000 1.049 306 V CB -1.174 30.692 31.823 0.072 0.000 0.662 306 V HN 0.462 nan 8.190 nan 0.000 0.455 307 L N 0.627 121.903 121.223 0.088 0.000 2.456 307 L HA -0.043 4.291 4.340 -0.010 0.000 0.224 307 L C 2.229 179.110 176.870 0.018 0.000 1.148 307 L CA 1.850 56.741 54.840 0.085 0.000 0.825 307 L CB -0.510 41.605 42.059 0.094 0.000 0.937 307 L HN 0.506 nan 8.230 nan 0.000 0.450 308 D N -1.163 119.240 120.400 0.005 0.000 2.388 308 D HA -0.077 4.558 4.640 -0.010 0.000 0.208 308 D C 1.881 178.139 176.300 -0.071 0.000 1.035 308 D CA 0.591 54.575 54.000 -0.027 0.000 0.875 308 D CB 0.438 41.237 40.800 -0.001 0.000 0.984 308 D HN 0.263 nan 8.370 nan 0.000 0.508 309 Q N -0.604 119.158 119.800 -0.063 0.000 2.280 309 Q HA 0.387 4.721 4.340 -0.010 0.000 0.244 309 Q C 1.915 177.845 176.000 -0.118 0.000 0.847 309 Q CA 0.364 56.121 55.803 -0.076 0.000 0.945 309 Q CB 0.648 29.371 28.738 -0.025 0.000 1.115 309 Q HN 0.171 nan 8.270 nan 0.000 0.513 310 A N 2.164 124.899 122.820 -0.141 0.000 1.873 310 A HA -0.310 4.004 4.320 -0.010 0.000 0.218 310 A C 1.983 179.368 177.584 -0.332 0.000 1.193 310 A CA 2.011 53.956 52.037 -0.154 0.000 0.629 310 A CB -0.520 18.459 19.000 -0.035 0.000 0.826 310 A HN 0.423 nan 8.150 nan 0.000 0.447 311 E N -1.085 118.650 120.200 -0.775 0.000 2.058 311 E HA -0.175 4.169 4.350 -0.010 0.000 0.194 311 E C 1.977 178.411 176.600 -0.277 0.000 0.997 311 E CA 1.814 57.777 56.400 -0.727 0.000 0.801 311 E CB -0.183 28.964 29.700 -0.922 0.000 0.746 311 E HN 0.570 nan 8.360 nan 0.000 0.450 312 T N 0.152 114.573 114.554 -0.221 0.000 2.915 312 T HA -0.027 4.317 4.350 -0.010 0.000 0.269 312 T C 1.578 176.232 174.700 -0.075 0.000 1.071 312 T CA 0.925 62.956 62.100 -0.116 0.000 1.132 312 T CB -0.095 68.716 68.868 -0.094 0.000 0.878 312 T HN 0.278 nan 8.240 nan 0.000 0.479 313 A N 0.451 123.227 122.820 -0.074 0.000 2.235 313 A HA 0.491 4.805 4.320 -0.010 0.000 0.208 313 A C 1.962 179.538 177.584 -0.012 0.000 1.172 313 A CA 0.812 52.832 52.037 -0.027 0.000 0.786 313 A CB -0.868 18.134 19.000 0.003 0.000 0.804 313 A HN 0.688 nan 8.150 nan 0.000 0.479 314 G N -2.177 106.608 108.800 -0.025 0.000 2.157 314 G HA2 0.075 4.029 3.960 -0.010 0.000 0.248 314 G HA3 0.075 4.029 3.960 -0.010 0.000 0.248 314 G C 0.415 175.332 174.900 0.029 0.000 0.979 314 G CA 0.257 45.357 45.100 0.000 0.000 0.650 314 G HN 1.610 nan 8.290 nan 0.000 0.529 315 A N 0.389 123.235 122.820 0.044 0.000 2.440 315 A HA 0.655 4.969 4.320 -0.010 0.000 0.251 315 A C 1.467 179.162 177.584 0.186 0.000 1.089 315 A CA 0.673 52.767 52.037 0.096 0.000 0.779 315 A CB 0.245 19.321 19.000 0.126 0.000 1.022 315 A HN 0.783 nan 8.150 nan 0.000 0.492 316 R N 1.266 121.812 120.500 0.076 0.000 2.308 316 R HA 0.285 4.620 4.340 -0.010 0.000 0.202 316 R C -0.645 175.593 176.300 -0.102 0.000 0.898 316 R CA 0.031 56.156 56.100 0.041 0.000 1.046 316 R CB -0.221 30.048 30.300 -0.053 0.000 1.026 316 R HN 0.487 nan 8.270 nan 0.000 0.512 317 L N 0.877 122.007 121.223 -0.156 0.000 2.505 317 L HA 0.425 4.759 4.340 -0.010 0.000 0.266 317 L C -1.637 175.090 176.870 -0.239 0.000 0.954 317 L CA -0.878 53.783 54.840 -0.298 0.000 0.852 317 L CB 2.611 44.453 42.059 -0.362 0.000 1.282 317 L HN -0.192 nan 8.230 nan 0.000 0.403 318 V N 5.706 125.454 119.914 -0.277 0.000 2.384 318 V HA 0.574 4.688 4.120 -0.010 0.000 0.287 318 V C -0.512 175.454 176.094 -0.214 0.000 1.020 318 V CA -0.598 61.603 62.300 -0.165 0.000 0.850 318 V CB 1.953 33.755 31.823 -0.034 0.000 0.987 318 V HN 0.526 nan 8.190 nan 0.000 0.436 319 V N 6.818 126.625 119.914 -0.179 0.000 2.370 319 V HA 0.428 4.542 4.120 -0.010 0.000 0.283 319 V C -0.058 175.956 176.094 -0.134 0.000 1.023 319 V CA -0.514 61.693 62.300 -0.155 0.000 0.857 319 V CB 1.648 33.418 31.823 -0.087 0.000 0.985 319 V HN 0.625 nan 8.190 nan 0.000 0.443 320 L N 5.225 126.339 121.223 -0.181 0.000 2.288 320 L HA 0.651 4.985 4.340 -0.010 0.000 0.283 320 L C 0.542 177.422 176.870 0.016 0.000 1.072 320 L CA -0.133 54.638 54.840 -0.115 0.000 0.862 320 L CB 0.888 42.804 42.059 -0.239 0.000 1.245 320 L HN 0.739 nan 8.230 nan 0.000 0.432 321 A N 2.671 125.521 122.820 0.050 0.000 2.306 321 A HA 0.824 5.138 4.320 -0.010 0.000 0.314 321 A C -0.041 177.637 177.584 0.156 0.000 1.164 321 A CA -0.314 51.790 52.037 0.111 0.000 0.822 321 A CB 1.616 20.657 19.000 0.069 0.000 1.130 321 A HN 0.553 nan 8.150 nan 0.000 0.496 322 T N -0.499 114.173 114.554 0.197 0.000 2.927 322 T HA 0.471 4.815 4.350 -0.010 0.000 0.350 322 T C -0.005 174.765 174.700 0.115 0.000 1.746 322 T CA 0.398 62.618 62.100 0.201 0.000 1.081 322 T CB 0.741 69.761 68.868 0.254 0.000 1.551 322 T HN 1.626 nan 8.240 nan 0.000 0.489 323 A N 1.589 124.453 122.820 0.074 0.000 2.348 323 A HA 0.463 4.778 4.320 -0.010 0.000 0.224 323 A C 0.940 178.472 177.584 -0.088 0.000 1.227 323 A CA 0.928 52.969 52.037 0.007 0.000 0.885 323 A CB -0.069 18.948 19.000 0.028 0.000 0.933 323 A HN 1.326 nan 8.150 nan 0.000 0.506 324 T N -0.893 113.574 114.554 -0.145 0.000 3.428 324 T HA 0.410 4.754 4.350 -0.010 0.000 0.301 324 T C -3.090 171.503 174.700 -0.178 0.000 1.323 324 T CA -1.668 60.303 62.100 -0.216 0.000 1.647 324 T CB 1.137 69.801 68.868 -0.339 0.000 0.871 324 T HN 0.084 nan 8.240 nan 0.000 0.627 325 P HA 0.239 nan 4.420 nan 0.000 0.270 325 P C -2.465 174.782 177.300 -0.088 0.000 1.223 325 P CA -1.217 61.760 63.100 -0.205 0.000 0.785 325 P CB -0.171 31.210 31.700 -0.531 0.000 0.923 326 P HA -0.073 nan 4.420 nan 0.000 0.264 326 P C 1.018 178.312 177.300 -0.009 0.000 1.183 326 P CA 1.303 64.414 63.100 0.018 0.000 0.763 326 P CB -0.198 31.537 31.700 0.059 0.000 0.807 327 G N 2.044 110.839 108.800 -0.008 0.000 2.268 327 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.240 327 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.240 327 G C 0.363 175.244 174.900 -0.032 0.000 1.010 327 G CA 0.314 45.405 45.100 -0.015 0.000 0.618 327 G HN 0.892 nan 8.290 nan 0.000 0.516 328 S N 0.001 115.670 115.700 -0.052 0.000 2.593 328 S HA 0.700 5.164 4.470 -0.010 0.000 0.269 328 S C 0.415 174.977 174.600 -0.063 0.000 1.334 328 S CA 0.215 58.377 58.200 -0.064 0.000 1.015 328 S CB 2.013 65.156 63.200 -0.096 0.000 0.912 328 S HN 1.928 nan 8.310 nan 0.000 0.541 329 V N -1.200 118.678 119.914 -0.060 0.000 2.960 329 V HA 0.671 4.785 4.120 -0.010 0.000 0.315 329 V C -0.001 176.051 176.094 -0.069 0.000 1.087 329 V CA -0.992 61.272 62.300 -0.061 0.000 0.982 329 V CB 1.120 32.914 31.823 -0.047 0.000 1.039 329 V HN 0.913 nan 8.190 nan 0.000 0.437 330 T N 3.393 117.900 114.554 -0.079 0.000 2.817 330 T HA 0.455 4.800 4.350 -0.010 0.000 0.295 330 T C 0.123 174.784 174.700 -0.065 0.000 0.958 330 T CA 0.385 62.433 62.100 -0.087 0.000 1.157 330 T CB 0.374 69.173 68.868 -0.115 0.000 0.898 330 T HN 1.338 nan 8.240 nan 0.000 0.536 331 V N 2.044 121.927 119.914 -0.051 0.000 3.019 331 V HA 0.746 4.860 4.120 -0.010 0.000 0.317 331 V C -2.718 173.367 176.094 -0.014 0.000 1.094 331 V CA -3.063 59.217 62.300 -0.033 0.000 1.000 331 V CB 0.834 32.638 31.823 -0.032 0.000 1.060 331 V HN 0.486 nan 8.190 nan 0.000 0.443 332 P HA 0.158 nan 4.420 nan 0.000 0.264 332 P C -0.798 176.527 177.300 0.042 0.000 1.193 332 P CA 0.451 63.567 63.100 0.027 0.000 0.763 332 P CB -0.060 31.653 31.700 0.022 0.000 0.810 333 H N 5.834 124.895 119.070 -0.015 0.000 2.488 333 H HA 0.161 4.711 4.556 -0.008 0.000 0.322 333 H C -1.463 173.869 175.328 0.006 0.000 1.078 333 H CA -2.173 53.868 56.048 -0.012 0.000 1.260 333 H CB 1.564 31.312 29.762 -0.023 0.000 1.425 333 H HN 0.301 nan 8.280 nan 0.000 0.471 334 P HA -0.103 nan 4.420 nan 0.000 0.223 334 P C 0.052 177.449 177.300 0.162 0.000 1.144 334 P CA 1.154 64.273 63.100 0.032 0.000 0.783 334 P CB 0.489 32.146 31.700 -0.071 0.000 0.771 335 N N -1.051 117.897 118.700 0.412 0.000 2.184 335 N HA 0.226 4.960 4.740 -0.010 0.000 0.206 335 N C 0.167 175.763 175.510 0.144 0.000 1.151 335 N CA -0.227 52.974 53.050 0.251 0.000 0.878 335 N CB 0.519 39.155 38.487 0.248 0.000 1.014 335 N HN 0.142 nan 8.380 nan 0.000 0.512 336 I N 0.690 121.357 120.570 0.160 0.000 2.465 336 I HA 0.221 4.385 4.170 -0.010 0.000 0.291 336 I C -0.515 175.673 176.117 0.118 0.000 1.014 336 I CA -0.732 60.612 61.300 0.074 0.000 1.093 336 I CB 2.248 40.221 38.000 -0.046 0.000 1.267 336 I HN -0.014 nan 8.210 nan 0.000 0.431 337 E N 6.129 126.403 120.200 0.124 0.000 2.166 337 E HA 0.357 4.701 4.350 -0.010 0.000 0.275 337 E C -1.036 175.680 176.600 0.193 0.000 0.941 337 E CA -0.553 55.927 56.400 0.135 0.000 0.784 337 E CB 1.342 31.104 29.700 0.102 0.000 1.115 337 E HN 0.536 nan 8.360 nan 0.000 0.399 338 E N 2.646 122.985 120.200 0.233 0.000 2.156 338 E HA 0.366 4.710 4.350 -0.010 0.000 0.279 338 E C -1.206 175.564 176.600 0.284 0.000 0.965 338 E CA -0.793 55.828 56.400 0.369 0.000 0.789 338 E CB 2.128 32.111 29.700 0.472 0.000 1.098 338 E HN 0.202 nan 8.360 nan 0.000 0.397 339 V N 2.343 122.344 119.914 0.146 0.000 2.482 339 V HA 0.433 4.547 4.120 -0.010 0.000 0.295 339 V C 0.019 175.820 176.094 -0.490 0.000 1.026 339 V CA -0.967 61.288 62.300 -0.074 0.000 0.856 339 V CB 1.505 33.284 31.823 -0.073 0.000 1.001 339 V HN 0.816 nan 8.190 nan 0.000 0.424 340 A N 5.522 127.928 122.820 -0.689 0.000 2.445 340 A HA 0.658 4.972 4.320 -0.010 0.000 0.242 340 A C -0.084 177.155 177.584 -0.575 0.000 1.075 340 A CA -0.115 51.216 52.037 -1.175 0.000 0.777 340 A CB 0.214 18.839 19.000 -0.625 0.000 1.013 340 A HN 0.826 nan 8.150 nan 0.000 0.493 341 L N 1.581 122.499 121.223 -0.508 0.000 2.456 341 L HA 0.468 4.802 4.340 -0.010 0.000 0.257 341 L C 1.062 177.844 176.870 -0.146 0.000 1.162 341 L CA 0.017 54.711 54.840 -0.244 0.000 0.808 341 L CB 1.290 43.262 42.059 -0.146 0.000 1.136 341 L HN 0.984 nan 8.230 nan 0.000 0.466 342 S N -1.341 114.309 115.700 -0.084 0.000 2.811 342 S HA 0.320 4.784 4.470 -0.010 0.000 0.311 342 S C 0.314 174.903 174.600 -0.017 0.000 1.152 342 S CA -0.545 57.627 58.200 -0.046 0.000 0.864 342 S CB 1.511 64.684 63.200 -0.046 0.000 1.226 342 S HN 0.426 nan 8.310 nan 0.000 0.541 343 S N 0.672 116.367 115.700 -0.008 0.000 2.607 343 S HA 0.167 4.631 4.470 -0.010 0.000 0.224 343 S C 0.156 174.755 174.600 -0.002 0.000 0.969 343 S CA 0.105 58.306 58.200 0.002 0.000 0.927 343 S CB -0.514 62.687 63.200 0.003 0.000 0.772 343 S HN 0.736 nan 8.310 nan 0.000 0.533 344 T N 2.549 117.095 114.554 -0.013 0.000 2.744 344 T HA 0.644 4.988 4.350 -0.010 0.000 0.291 344 T C 0.311 174.999 174.700 -0.021 0.000 0.957 344 T CA -0.284 61.807 62.100 -0.016 0.000 1.002 344 T CB 1.360 70.215 68.868 -0.022 0.000 0.919 344 T HN 0.401 nan 8.240 nan 0.000 0.468 345 G N 2.330 111.120 108.800 -0.016 0.000 2.352 345 G HA2 0.247 4.201 3.960 -0.010 0.000 0.305 345 G HA3 0.247 4.201 3.960 -0.010 0.000 0.305 345 G C -0.110 174.784 174.900 -0.010 0.000 1.537 345 G CA -0.770 44.317 45.100 -0.021 0.000 0.959 345 G HN 0.454 nan 8.290 nan 0.000 0.668 346 E N -0.133 120.058 120.200 -0.015 0.000 2.479 346 E HA 0.153 4.497 4.350 -0.010 0.000 0.193 346 E C 0.612 177.213 176.600 0.001 0.000 1.049 346 E CA 0.231 56.627 56.400 -0.007 0.000 0.870 346 E CB 0.606 30.299 29.700 -0.011 0.000 0.944 346 E HN 0.511 nan 8.360 nan 0.000 0.492 347 I N 2.504 123.077 120.570 0.005 0.000 2.420 347 I HA 0.272 4.436 4.170 -0.010 0.000 0.282 347 I C -2.568 173.593 176.117 0.073 0.000 1.019 347 I CA -2.586 58.728 61.300 0.025 0.000 1.130 347 I CB 1.959 39.958 38.000 -0.002 0.000 1.262 347 I HN -0.319 nan 8.210 nan 0.000 0.454 348 P HA 0.080 nan 4.420 nan 0.000 0.268 348 P C -1.006 176.434 177.300 0.235 0.000 1.204 348 P CA 0.242 63.408 63.100 0.110 0.000 0.768 348 P CB 0.278 32.010 31.700 0.053 0.000 0.842 349 F N 4.390 124.367 119.950 0.046 0.000 2.787 349 F HA 0.268 4.793 4.527 -0.003 0.000 0.340 349 F C -0.779 175.154 175.800 0.221 0.000 1.232 349 F CA -0.719 57.366 58.000 0.142 0.000 1.051 349 F CB 0.509 39.591 39.000 0.136 0.000 1.330 349 F HN 0.255 nan 8.300 nan 0.000 0.522 350 Y N 4.844 124.903 120.300 -0.402 0.000 2.950 350 Y HA -0.108 4.437 4.550 -0.010 0.000 0.214 350 Y C 1.443 177.253 175.900 -0.150 0.000 1.153 350 Y CA 1.525 59.426 58.100 -0.332 0.000 0.966 350 Y CB -1.217 36.939 38.460 -0.508 0.000 1.195 350 Y HN 1.075 nan 8.280 nan 0.000 0.507 351 G N -2.118 106.686 108.800 0.007 0.000 2.420 351 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.221 351 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.221 351 G C 0.885 175.814 174.900 0.049 0.000 1.117 351 G CA 0.225 45.340 45.100 0.024 0.000 0.657 351 G HN 0.298 nan 8.290 nan 0.000 0.512 352 K N 0.874 121.328 120.400 0.091 0.000 2.760 352 K HA 0.888 5.202 4.320 -0.010 0.000 0.285 352 K C 0.382 177.057 176.600 0.125 0.000 1.016 352 K CA 0.281 56.623 56.287 0.092 0.000 1.087 352 K CB 0.798 33.356 32.500 0.097 0.000 1.427 352 K HN 1.151 nan 8.250 nan 0.000 0.524 353 A N 0.199 123.077 122.820 0.097 0.000 2.527 353 A HA 0.718 5.032 4.320 -0.010 0.000 0.293 353 A C -1.093 176.508 177.584 0.028 0.000 1.117 353 A CA -0.723 51.363 52.037 0.082 0.000 0.723 353 A CB 1.044 20.065 19.000 0.035 0.000 1.313 353 A HN 0.506 nan 8.150 nan 0.000 0.411 354 I N 1.664 122.227 120.570 -0.012 0.000 2.382 354 I HA 0.320 4.484 4.170 -0.010 0.000 0.286 354 I C -2.538 173.525 176.117 -0.090 0.000 1.002 354 I CA -2.134 59.105 61.300 -0.102 0.000 1.135 354 I CB 2.343 40.224 38.000 -0.199 0.000 1.288 354 I HN 0.320 nan 8.210 nan 0.000 0.448 355 P HA 0.219 nan 4.420 nan 0.000 0.271 355 P C 0.936 178.178 177.300 -0.097 0.000 1.220 355 P CA -0.038 63.014 63.100 -0.080 0.000 0.768 355 P CB 0.877 32.530 31.700 -0.078 0.000 0.848 356 I N 1.904 122.430 120.570 -0.073 0.000 2.335 356 I HA -0.248 3.916 4.170 -0.010 0.000 0.251 356 I C 2.273 178.340 176.117 -0.084 0.000 1.129 356 I CA 1.348 62.602 61.300 -0.076 0.000 1.402 356 I CB -0.260 37.712 38.000 -0.047 0.000 1.069 356 I HN 0.525 nan 8.210 nan 0.000 0.424 357 E N 1.207 121.366 120.200 -0.070 0.000 2.070 357 E HA -0.286 4.059 4.350 -0.010 0.000 0.197 357 E C 2.079 178.627 176.600 -0.087 0.000 1.004 357 E CA 2.441 58.805 56.400 -0.060 0.000 0.805 357 E CB -0.265 29.408 29.700 -0.045 0.000 0.744 357 E HN 0.563 nan 8.360 nan 0.000 0.451 358 T N -1.039 113.438 114.554 -0.129 0.000 3.025 358 T HA -0.092 4.252 4.350 -0.010 0.000 0.270 358 T C 1.909 176.370 174.700 -0.398 0.000 1.126 358 T CA 1.316 63.302 62.100 -0.190 0.000 1.105 358 T CB -0.533 68.216 68.868 -0.198 0.000 0.884 358 T HN 0.461 nan 8.240 nan 0.000 0.522 359 I N -4.932 115.427 120.570 -0.352 0.000 4.541 359 I HA 0.498 4.662 4.170 -0.010 0.000 0.337 359 I C 1.696 177.749 176.117 -0.107 0.000 1.338 359 I CA -0.719 60.291 61.300 -0.483 0.000 1.244 359 I CB 0.285 38.041 38.000 -0.408 0.000 1.417 359 I HN -0.200 nan 8.210 nan 0.000 0.501 360 K N 2.697 123.063 120.400 -0.056 0.000 2.059 360 K HA -0.014 4.300 4.320 -0.010 0.000 0.212 360 K C 1.009 177.638 176.600 0.049 0.000 1.050 360 K CA 1.796 58.082 56.287 -0.001 0.000 0.927 360 K CB -0.296 32.201 32.500 -0.005 0.000 0.714 360 K HN 0.633 nan 8.250 nan 0.000 0.447 361 G N -2.759 106.100 108.800 0.099 0.000 3.211 361 G HA2 0.507 4.461 3.960 -0.010 0.000 0.262 361 G HA3 0.507 4.461 3.960 -0.010 0.000 0.262 361 G C -0.137 174.874 174.900 0.185 0.000 1.352 361 G CA 0.021 45.186 45.100 0.107 0.000 1.004 361 G HN 0.456 nan 8.290 nan 0.000 0.559 362 G N -0.792 108.046 108.800 0.062 0.000 2.645 362 G HA2 -0.098 3.857 3.960 -0.010 0.000 0.239 362 G HA3 -0.098 3.857 3.960 -0.010 0.000 0.239 362 G C -0.384 174.412 174.900 -0.173 0.000 1.331 362 G CA 0.009 45.071 45.100 -0.063 0.000 0.890 362 G HN 0.803 nan 8.290 nan 0.000 0.572 363 R N 0.387 120.639 120.500 -0.413 0.000 2.476 363 R HA 0.610 4.944 4.340 -0.010 0.000 0.305 363 R C -0.733 175.324 176.300 -0.406 0.000 0.965 363 R CA -0.820 55.134 56.100 -0.244 0.000 0.867 363 R CB 1.678 31.888 30.300 -0.151 0.000 1.176 363 R HN 0.658 nan 8.270 nan 0.000 0.447 364 H N 2.145 121.358 119.070 0.239 0.000 2.895 364 H HA 0.369 4.925 4.556 -0.000 0.000 0.373 364 H C -1.262 173.955 175.328 -0.184 0.000 1.174 364 H CA -0.997 55.100 56.048 0.082 0.000 1.144 364 H CB 2.668 32.417 29.762 -0.021 0.000 1.793 364 H HN 0.227 nan 8.280 nan 0.000 0.551 365 L N 2.785 123.771 121.223 -0.396 0.000 2.349 365 L HA 0.486 4.820 4.340 -0.010 0.000 0.278 365 L C -1.219 175.373 176.870 -0.464 0.000 0.996 365 L CA -0.345 54.037 54.840 -0.762 0.000 0.825 365 L CB 0.766 41.974 42.059 -1.418 0.000 1.243 365 L HN 0.491 nan 8.230 nan 0.000 0.412 366 I N 5.510 125.843 120.570 -0.395 0.000 2.362 366 I HA 0.326 4.490 4.170 -0.010 0.000 0.289 366 I C -0.888 175.108 176.117 -0.201 0.000 0.994 366 I CA -0.312 60.842 61.300 -0.243 0.000 1.158 366 I CB 1.169 39.058 38.000 -0.185 0.000 1.315 366 I HN 0.482 nan 8.210 nan 0.000 0.451 367 F N 4.983 124.978 119.950 0.075 0.000 2.411 367 F HA 0.367 4.889 4.527 -0.009 0.000 0.355 367 F C 0.401 176.321 175.800 0.200 0.000 1.117 367 F CA -0.224 57.846 58.000 0.117 0.000 1.139 367 F CB 0.998 40.052 39.000 0.091 0.000 1.120 367 F HN 0.404 nan 8.300 nan 0.000 0.493 368 C N 3.162 122.702 119.300 0.399 0.000 2.470 368 C HA 0.251 4.705 4.460 -0.010 0.000 0.341 368 C C 1.584 176.769 174.990 0.325 0.000 1.190 368 C CA -0.528 58.721 59.018 0.386 0.000 1.904 368 C CB 1.334 29.298 27.740 0.373 0.000 2.354 368 C HN 0.916 nan 8.230 nan 0.000 0.509 369 H N 0.279 119.473 119.070 0.207 0.000 2.525 369 H HA 0.079 4.629 4.556 -0.011 0.000 0.275 369 H C 0.580 175.972 175.328 0.107 0.000 0.984 369 H CA 1.099 57.228 56.048 0.134 0.000 1.264 369 H CB 0.022 29.859 29.762 0.125 0.000 1.432 369 H HN 0.598 nan 8.280 nan 0.000 0.549 370 S N -0.689 114.706 115.700 -0.508 0.000 2.677 370 S HA 0.343 4.807 4.470 -0.010 0.000 0.304 370 S C 0.846 175.314 174.600 -0.220 0.000 1.108 370 S CA -0.900 57.028 58.200 -0.454 0.000 0.944 370 S CB 3.282 66.106 63.200 -0.627 0.000 1.127 370 S HN 0.192 nan 8.310 nan 0.000 0.511 371 K N 0.889 121.123 120.400 -0.276 0.000 2.076 371 K HA -0.029 4.285 4.320 -0.010 0.000 0.204 371 K C 2.138 178.564 176.600 -0.290 0.000 1.051 371 K CA 1.395 57.426 56.287 -0.427 0.000 0.949 371 K CB -0.274 31.830 32.500 -0.660 0.000 0.726 371 K HN 0.772 nan 8.250 nan 0.000 0.443 372 K N 0.374 120.652 120.400 -0.204 0.000 2.097 372 K HA -0.178 4.136 4.320 -0.010 0.000 0.205 372 K C 2.000 178.578 176.600 -0.037 0.000 1.050 372 K CA 1.476 57.699 56.287 -0.107 0.000 0.938 372 K CB -0.090 32.358 32.500 -0.086 0.000 0.718 372 K HN -0.146 nan 8.250 nan 0.000 0.442 373 K N 1.180 121.558 120.400 -0.036 0.000 2.063 373 K HA -0.111 4.203 4.320 -0.010 0.000 0.208 373 K C 1.879 178.540 176.600 0.101 0.000 1.048 373 K CA 1.935 58.247 56.287 0.042 0.000 0.928 373 K CB -0.572 31.979 32.500 0.085 0.000 0.713 373 K HN 0.367 nan 8.250 nan 0.000 0.442 374 C N 0.942 120.308 119.300 0.109 0.000 2.432 374 C HA -0.096 4.358 4.460 -0.010 0.000 0.277 374 C C 2.124 177.209 174.990 0.157 0.000 1.249 374 C CA 0.953 60.074 59.018 0.171 0.000 1.725 374 C CB -0.902 26.996 27.740 0.262 0.000 2.028 374 C HN 0.558 nan 8.230 nan 0.000 0.477 375 D N 0.488 120.977 120.400 0.148 0.000 2.144 375 D HA -0.103 4.531 4.640 -0.010 0.000 0.199 375 D C 2.101 178.449 176.300 0.080 0.000 0.984 375 D CA 1.113 55.188 54.000 0.125 0.000 0.834 375 D CB -0.440 40.422 40.800 0.103 0.000 0.955 375 D HN 0.631 nan 8.370 nan 0.000 0.465 376 E N 0.410 120.649 120.200 0.065 0.000 2.017 376 E HA -0.112 4.232 4.350 -0.010 0.000 0.193 376 E C 2.349 178.988 176.600 0.065 0.000 0.997 376 E CA 0.321 56.753 56.400 0.052 0.000 0.804 376 E CB -0.131 29.593 29.700 0.040 0.000 0.757 376 E HN 0.191 nan 8.360 nan 0.000 0.448 377 L N 0.714 121.992 121.223 0.092 0.000 1.970 377 L HA -0.256 4.078 4.340 -0.010 0.000 0.212 377 L C 2.596 179.507 176.870 0.070 0.000 1.071 377 L CA 1.374 56.273 54.840 0.098 0.000 0.751 377 L CB -0.513 41.635 42.059 0.149 0.000 0.889 377 L HN 0.181 nan 8.230 nan 0.000 0.432 378 A N -0.258 122.607 122.820 0.074 0.000 1.915 378 A HA -0.341 3.973 4.320 -0.010 0.000 0.220 378 A C 2.409 180.020 177.584 0.044 0.000 1.198 378 A CA 2.427 54.497 52.037 0.055 0.000 0.647 378 A CB -1.004 18.034 19.000 0.064 0.000 0.825 378 A HN 0.587 nan 8.150 nan 0.000 0.456 379 A N -0.423 122.425 122.820 0.047 0.000 1.858 379 A HA -0.203 4.111 4.320 -0.010 0.000 0.216 379 A C 2.147 179.749 177.584 0.029 0.000 1.190 379 A CA 2.262 54.321 52.037 0.036 0.000 0.617 379 A CB -0.587 18.434 19.000 0.035 0.000 0.827 379 A HN 0.616 nan 8.150 nan 0.000 0.443 380 K N -0.270 120.150 120.400 0.033 0.000 2.044 380 K HA -0.156 4.158 4.320 -0.010 0.000 0.210 380 K C 1.892 178.504 176.600 0.020 0.000 1.049 380 K CA 1.802 58.105 56.287 0.027 0.000 0.927 380 K CB -0.384 32.136 32.500 0.034 0.000 0.713 380 K HN 0.480 nan 8.250 nan 0.000 0.443 381 L N 0.416 121.651 121.223 0.020 0.000 2.093 381 L HA -0.148 4.186 4.340 -0.010 0.000 0.208 381 L C 2.517 179.394 176.870 0.012 0.000 1.085 381 L CA 1.108 55.954 54.840 0.010 0.000 0.755 381 L CB -0.368 41.695 42.059 0.006 0.000 0.904 381 L HN 0.192 nan 8.230 nan 0.000 0.435 382 S N 0.073 115.783 115.700 0.017 0.000 2.399 382 S HA -0.114 4.351 4.470 -0.010 0.000 0.231 382 S C 1.911 176.519 174.600 0.013 0.000 1.022 382 S CA 1.220 59.429 58.200 0.016 0.000 0.983 382 S CB -0.388 62.823 63.200 0.018 0.000 0.803 382 S HN 0.613 nan 8.310 nan 0.000 0.480 383 G N 0.130 108.937 108.800 0.013 0.000 2.679 383 G HA2 0.002 3.956 3.960 -0.010 0.000 0.212 383 G HA3 0.002 3.956 3.960 -0.010 0.000 0.212 383 G C 0.923 175.828 174.900 0.008 0.000 1.137 383 G CA 0.245 45.351 45.100 0.011 0.000 0.787 383 G HN 0.374 nan 8.290 nan 0.000 0.534 384 L N 0.003 121.230 121.223 0.007 0.000 2.607 384 L HA 0.380 4.714 4.340 -0.010 0.000 0.228 384 L C 1.908 178.780 176.870 0.003 0.000 1.123 384 L CA 0.699 55.541 54.840 0.003 0.000 0.890 384 L CB 0.267 42.326 42.059 -0.000 0.000 1.103 384 L HN 0.315 nan 8.230 nan 0.000 0.468 385 G N -0.853 107.950 108.800 0.005 0.000 2.175 385 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.244 385 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.244 385 G C 0.293 175.197 174.900 0.008 0.000 0.982 385 G CA 0.099 45.203 45.100 0.006 0.000 0.641 385 G HN 0.225 nan 8.290 nan 0.000 0.527 386 L N 0.269 121.497 121.223 0.008 0.000 2.379 386 L HA 0.483 4.818 4.340 -0.010 0.000 0.269 386 L C 0.557 177.437 176.870 0.017 0.000 1.084 386 L CA -1.057 53.791 54.840 0.013 0.000 0.802 386 L CB 1.166 43.230 42.059 0.009 0.000 1.175 386 L HN 0.118 nan 8.230 nan 0.000 0.448 387 N N 2.033 120.746 118.700 0.023 0.000 2.719 387 N HA 0.364 5.098 4.740 -0.010 0.000 0.243 387 N C -0.875 174.652 175.510 0.029 0.000 1.104 387 N CA -0.166 52.898 53.050 0.023 0.000 0.981 387 N CB 0.587 39.087 38.487 0.021 0.000 1.290 387 N HN 0.648 nan 8.380 nan 0.000 0.513 388 A N 2.176 125.011 122.820 0.025 0.000 2.337 388 A HA 0.702 5.016 4.320 -0.010 0.000 0.329 388 A C -0.576 177.023 177.584 0.026 0.000 1.146 388 A CA -0.647 51.406 52.037 0.027 0.000 0.800 388 A CB 1.017 20.031 19.000 0.023 0.000 1.220 388 A HN 0.528 nan 8.150 nan 0.000 0.472 389 V N -0.713 119.217 119.914 0.026 0.000 2.760 389 V HA 0.896 5.010 4.120 -0.010 0.000 0.309 389 V C 0.073 176.180 176.094 0.023 0.000 1.077 389 V CA -0.463 61.850 62.300 0.022 0.000 0.910 389 V CB 0.948 32.782 31.823 0.019 0.000 1.008 389 V HN 1.647 nan 8.190 nan 0.000 0.424 390 A N 3.810 126.638 122.820 0.013 0.000 2.293 390 A HA 0.869 5.183 4.320 -0.010 0.000 0.302 390 A C -1.079 176.447 177.584 -0.097 0.000 1.119 390 A CA -0.560 51.485 52.037 0.013 0.000 0.823 390 A CB 0.965 20.015 19.000 0.083 0.000 1.097 390 A HN 1.613 nan 8.150 nan 0.000 0.491 391 Y N 1.038 121.177 120.300 -0.268 0.000 2.479 391 Y HA 0.568 5.114 4.550 -0.006 0.000 0.338 391 Y C -1.157 174.573 175.900 -0.284 0.000 1.055 391 Y CA -0.628 57.226 58.100 -0.411 0.000 1.023 391 Y CB 1.570 39.877 38.460 -0.253 0.000 1.287 391 Y HN 0.876 nan 8.280 nan 0.000 0.447 392 Y N 2.068 121.899 120.300 -0.782 0.000 2.818 392 Y HA 0.455 4.999 4.550 -0.009 0.000 0.341 392 Y C -0.978 174.594 175.900 -0.547 0.000 1.283 392 Y CA -1.795 56.013 58.100 -0.487 0.000 1.075 392 Y CB 0.492 38.825 38.460 -0.211 0.000 1.370 392 Y HN 0.610 nan 8.280 nan 0.000 0.448 393 R N 1.260 121.740 120.500 -0.033 0.000 2.494 393 R HA 0.273 4.607 4.340 -0.010 0.000 0.291 393 R C 0.924 177.206 176.300 -0.031 0.000 0.953 393 R CA 2.189 58.253 56.100 -0.060 0.000 1.098 393 R CB -0.464 29.827 30.300 -0.016 0.000 0.911 393 R HN 1.447 nan 8.270 nan 0.000 0.407 394 G N 3.553 112.300 108.800 -0.088 0.000 2.313 394 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.215 394 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.215 394 G C 0.191 175.032 174.900 -0.099 0.000 1.023 394 G CA -0.018 45.051 45.100 -0.051 0.000 0.626 394 G HN 0.503 nan 8.290 nan 0.000 0.503 395 L N 1.651 122.722 121.223 -0.254 0.000 2.417 395 L HA 0.466 4.800 4.340 -0.010 0.000 0.268 395 L C 0.491 177.314 176.870 -0.078 0.000 1.158 395 L CA -0.583 54.097 54.840 -0.266 0.000 0.819 395 L CB 0.748 42.464 42.059 -0.572 0.000 1.112 395 L HN 0.263 nan 8.230 nan 0.000 0.458 396 D N 0.959 121.376 120.400 0.028 0.000 2.389 396 D HA 0.063 4.697 4.640 -0.010 0.000 0.247 396 D C 0.832 177.255 176.300 0.206 0.000 1.128 396 D CA -0.289 53.767 54.000 0.095 0.000 0.884 396 D CB 1.635 42.463 40.800 0.046 0.000 1.194 396 D HN 0.230 nan 8.370 nan 0.000 0.441 397 V N 2.801 122.810 119.914 0.159 0.000 3.026 397 V HA -0.154 3.960 4.120 -0.010 0.000 0.265 397 V C 2.039 178.116 176.094 -0.027 0.000 1.121 397 V CA 1.508 63.823 62.300 0.024 0.000 1.142 397 V CB -0.526 31.301 31.823 0.006 0.000 0.730 397 V HN 0.526 nan 8.190 nan 0.000 0.503 398 S N 0.603 116.313 115.700 0.017 0.000 2.489 398 S HA -0.094 4.370 4.470 -0.010 0.000 0.228 398 S C 2.046 176.644 174.600 -0.003 0.000 0.995 398 S CA 1.209 59.410 58.200 0.003 0.000 0.934 398 S CB 0.043 63.249 63.200 0.011 0.000 0.771 398 S HN 0.673 nan 8.310 nan 0.000 0.522 399 V N -0.119 119.803 119.914 0.013 0.000 2.867 399 V HA 0.134 4.248 4.120 -0.010 0.000 0.260 399 V C 0.657 176.742 176.094 -0.014 0.000 1.099 399 V CA 0.983 63.291 62.300 0.013 0.000 1.122 399 V CB -0.875 30.978 31.823 0.050 0.000 0.708 399 V HN 0.405 nan 8.190 nan 0.000 0.490 400 I N 4.228 124.764 120.570 -0.056 0.000 2.281 400 I HA 0.310 4.474 4.170 -0.010 0.000 0.293 400 I C -1.961 174.135 176.117 -0.036 0.000 1.085 400 I CA -1.898 59.368 61.300 -0.057 0.000 1.257 400 I CB 1.017 38.952 38.000 -0.108 0.000 1.430 400 I HN 0.183 nan 8.210 nan 0.000 0.489 401 P HA -0.076 nan 4.420 nan 0.000 0.261 401 P C 0.812 178.073 177.300 -0.065 0.000 1.183 401 P CA 0.222 63.300 63.100 -0.037 0.000 0.761 401 P CB 1.003 32.687 31.700 -0.028 0.000 0.785 402 T N 0.989 115.504 114.554 -0.065 0.000 2.929 402 T HA -0.045 4.299 4.350 -0.010 0.000 0.271 402 T C 0.741 175.377 174.700 -0.106 0.000 1.085 402 T CA 1.379 63.425 62.100 -0.091 0.000 1.125 402 T CB -0.079 68.748 68.868 -0.069 0.000 0.874 402 T HN 0.535 nan 8.240 nan 0.000 0.494 403 S N -1.914 113.736 115.700 -0.083 0.000 2.607 403 S HA 0.613 5.077 4.470 -0.010 0.000 0.273 403 S C -0.349 174.213 174.600 -0.064 0.000 1.148 403 S CA 0.210 58.361 58.200 -0.081 0.000 0.833 403 S CB 1.202 64.364 63.200 -0.063 0.000 1.130 403 S HN 1.164 nan 8.310 nan 0.000 0.470 404 G N 2.289 111.052 108.800 -0.061 0.000 2.746 404 G HA2 -0.044 3.910 3.960 -0.010 0.000 0.685 404 G HA3 -0.044 3.910 3.960 -0.010 0.000 0.685 404 G C -1.324 173.551 174.900 -0.041 0.000 1.350 404 G CA -0.360 44.714 45.100 -0.043 0.000 0.837 404 G HN 0.827 nan 8.290 nan 0.000 0.564 405 D N -1.028 119.359 120.400 -0.022 0.000 2.449 405 D HA 0.484 5.118 4.640 -0.010 0.000 0.236 405 D C 0.618 176.924 176.300 0.011 0.000 1.149 405 D CA 1.390 55.387 54.000 -0.006 0.000 0.878 405 D CB 1.597 42.405 40.800 0.013 0.000 1.198 405 D HN 1.291 nan 8.370 nan 0.000 0.446 406 V N 2.078 122.014 119.914 0.037 0.000 3.062 406 V HA 0.309 4.423 4.120 -0.010 0.000 0.261 406 V C -1.794 174.367 176.094 0.113 0.000 1.772 406 V CA -0.685 61.651 62.300 0.061 0.000 0.967 406 V CB 1.556 33.407 31.823 0.047 0.000 1.331 406 V HN 0.463 nan 8.190 nan 0.000 0.459 407 I N 5.271 125.900 120.570 0.098 0.000 2.448 407 I HA 0.447 4.611 4.170 -0.010 0.000 0.281 407 I C -0.533 175.610 176.117 0.044 0.000 1.027 407 I CA -0.830 60.526 61.300 0.094 0.000 1.111 407 I CB 1.880 39.916 38.000 0.060 0.000 1.236 407 I HN 0.371 nan 8.210 nan 0.000 0.452 408 V N 7.181 127.110 119.914 0.024 0.000 2.385 408 V HA 0.219 4.333 4.120 -0.010 0.000 0.269 408 V C 0.238 176.257 176.094 -0.126 0.000 1.043 408 V CA -0.566 61.714 62.300 -0.033 0.000 0.906 408 V CB 1.429 33.245 31.823 -0.011 0.000 0.995 408 V HN 0.364 nan 8.190 nan 0.000 0.467 409 V N 5.329 125.214 119.914 -0.048 0.000 2.318 409 V HA 0.781 4.895 4.120 -0.010 0.000 0.271 409 V C 0.474 176.580 176.094 0.020 0.000 1.030 409 V CA -0.033 62.253 62.300 -0.023 0.000 0.844 409 V CB 0.724 32.580 31.823 0.055 0.000 1.015 409 V HN 1.009 nan 8.190 nan 0.000 0.460 410 A N 4.047 126.838 122.820 -0.049 0.000 2.486 410 A HA 0.980 5.294 4.320 -0.010 0.000 0.289 410 A C 0.172 177.869 177.584 0.189 0.000 1.176 410 A CA -0.179 51.899 52.037 0.067 0.000 0.757 410 A CB 1.911 20.924 19.000 0.020 0.000 1.337 410 A HN 0.733 nan 8.150 nan 0.000 0.423 411 T N -2.345 112.369 114.554 0.268 0.000 2.893 411 T HA 0.380 4.724 4.350 -0.010 0.000 0.281 411 T C -0.044 174.886 174.700 0.383 0.000 1.027 411 T CA -0.127 62.152 62.100 0.298 0.000 0.953 411 T CB 0.323 69.298 68.868 0.178 0.000 1.434 411 T HN 0.370 nan 8.240 nan 0.000 0.597 412 D N 0.315 120.859 120.400 0.240 0.000 2.368 412 D HA 0.154 4.788 4.640 -0.010 0.000 0.250 412 D C 1.659 178.061 176.300 0.170 0.000 1.142 412 D CA 0.277 54.379 54.000 0.170 0.000 0.925 412 D CB -0.322 40.509 40.800 0.053 0.000 0.896 412 D HN 0.656 nan 8.370 nan 0.000 0.525 413 A N -0.158 122.776 122.820 0.190 0.000 2.208 413 A HA -0.000 4.314 4.320 -0.010 0.000 0.209 413 A C 1.507 179.200 177.584 0.181 0.000 1.161 413 A CA 0.339 52.466 52.037 0.150 0.000 0.782 413 A CB 0.198 19.257 19.000 0.100 0.000 0.816 413 A HN 0.169 nan 8.150 nan 0.000 0.477 414 L N -1.311 120.056 121.223 0.239 0.000 3.267 414 L HA 0.381 4.715 4.340 -0.010 0.000 0.289 414 L C 1.357 178.453 176.870 0.377 0.000 1.260 414 L CA 0.266 55.200 54.840 0.156 0.000 1.034 414 L CB -0.009 42.030 42.059 -0.033 0.000 1.413 414 L HN 0.491 nan 8.230 nan 0.000 0.594 415 M N -0.830 118.965 119.600 0.324 0.000 2.288 415 M HA 0.036 4.510 4.480 -0.010 0.000 0.266 415 M C 0.437 176.844 176.300 0.179 0.000 1.072 415 M CA 1.333 56.748 55.300 0.193 0.000 1.132 415 M CB 0.172 32.764 32.600 -0.014 0.000 1.386 415 M HN 0.361 nan 8.290 nan 0.000 0.432 416 T N -4.428 110.244 114.554 0.196 0.000 2.916 416 T HA 0.616 4.961 4.350 -0.010 0.000 0.292 416 T C 0.836 175.671 174.700 0.224 0.000 1.064 416 T CA -0.170 62.050 62.100 0.200 0.000 1.011 416 T CB 1.521 70.511 68.868 0.204 0.000 1.152 416 T HN 0.413 nan 8.240 nan 0.000 0.510 417 G N 0.492 109.423 108.800 0.219 0.000 2.262 417 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.269 417 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.269 417 G C -0.047 174.926 174.900 0.122 0.000 0.984 417 G CA 0.820 46.055 45.100 0.226 0.000 0.649 417 G HN 0.979 nan 8.290 nan 0.000 0.548 418 F N 1.869 121.815 119.950 -0.006 0.000 2.384 418 F HA 0.607 5.128 4.527 -0.010 0.000 0.338 418 F C 0.329 176.103 175.800 -0.044 0.000 1.103 418 F CA 0.011 57.964 58.000 -0.079 0.000 1.157 418 F CB 1.670 40.663 39.000 -0.012 0.000 1.167 418 F HN -0.072 nan 8.300 nan 0.000 0.529 419 T N 4.614 118.586 114.554 -0.969 0.000 2.991 419 T HA 0.325 4.669 4.350 -0.010 0.000 0.347 419 T C 0.609 174.671 174.700 -1.063 0.000 1.122 419 T CA -0.359 61.317 62.100 -0.706 0.000 1.062 419 T CB 0.886 69.422 68.868 -0.554 0.000 1.043 419 T HN 0.819 nan 8.240 nan 0.000 0.491 420 G N 1.377 109.701 108.800 -0.794 0.000 3.233 420 G HA2 0.252 4.206 3.960 -0.010 0.000 0.234 420 G HA3 0.252 4.206 3.960 -0.010 0.000 0.234 420 G C 0.292 174.542 174.900 -1.083 0.000 1.137 420 G CA -0.402 44.112 45.100 -0.976 0.000 0.763 420 G HN 0.718 nan 8.290 nan 0.000 0.549 421 D N -0.834 119.163 120.400 -0.671 0.000 2.746 421 D HA -0.182 4.452 4.640 -0.010 0.000 0.241 421 D C -0.738 175.278 176.300 -0.473 0.000 1.140 421 D CA 0.384 54.115 54.000 -0.449 0.000 0.707 421 D CB -1.703 38.876 40.800 -0.369 0.000 1.034 421 D HN 0.146 nan 8.370 nan 0.000 0.423 422 F N 0.572 120.464 119.950 -0.096 0.000 2.408 422 F HA 0.325 4.842 4.527 -0.018 0.000 0.344 422 F C 1.819 177.559 175.800 -0.100 0.000 1.112 422 F CA -0.918 57.021 58.000 -0.101 0.000 1.096 422 F CB 1.068 40.043 39.000 -0.043 0.000 1.129 422 F HN -0.127 nan 8.300 nan 0.000 0.486 423 D N 0.367 120.773 120.400 0.010 0.000 2.277 423 D HA -0.027 4.607 4.640 -0.010 0.000 0.208 423 D C 0.664 177.026 176.300 0.103 0.000 0.962 423 D CA 0.934 54.925 54.000 -0.015 0.000 0.865 423 D CB 0.298 41.013 40.800 -0.142 0.000 0.939 423 D HN 0.441 nan 8.370 nan 0.000 0.510 424 S N -1.142 114.668 115.700 0.182 0.000 2.615 424 S HA 0.546 5.010 4.470 -0.010 0.000 0.269 424 S C -1.307 173.394 174.600 0.169 0.000 1.161 424 S CA -0.849 57.486 58.200 0.226 0.000 0.817 424 S CB 2.216 65.602 63.200 0.310 0.000 1.131 424 S HN -0.185 nan 8.310 nan 0.000 0.467 425 V N 1.643 121.646 119.914 0.148 0.000 2.623 425 V HA 0.533 4.647 4.120 -0.010 0.000 0.304 425 V C -1.041 175.093 176.094 0.067 0.000 1.054 425 V CA -0.562 61.810 62.300 0.121 0.000 0.882 425 V CB 1.609 33.611 31.823 0.299 0.000 1.002 425 V HN 0.891 nan 8.190 nan 0.000 0.424 426 I N 3.718 124.276 120.570 -0.021 0.000 2.362 426 I HA 0.475 4.639 4.170 -0.010 0.000 0.289 426 I C -0.914 175.254 176.117 0.086 0.000 0.994 426 I CA -0.335 60.900 61.300 -0.109 0.000 1.158 426 I CB 1.795 39.612 38.000 -0.305 0.000 1.315 426 I HN 0.497 nan 8.210 nan 0.000 0.451 427 D N 5.070 125.537 120.400 0.111 0.000 2.278 427 D HA 0.233 4.867 4.640 -0.010 0.000 0.245 427 D C 0.703 177.141 176.300 0.229 0.000 1.052 427 D CA -0.652 53.505 54.000 0.261 0.000 0.834 427 D CB 1.987 42.954 40.800 0.279 0.000 1.194 427 D HN 0.721 nan 8.370 nan 0.000 0.481 428 C N 2.059 121.415 119.300 0.093 0.000 2.539 428 C HA 0.239 4.693 4.460 -0.010 0.000 0.268 428 C C 0.922 175.707 174.990 -0.341 0.000 1.395 428 C CA -0.197 58.535 59.018 -0.476 0.000 1.757 428 C CB -1.632 25.276 27.740 -1.386 0.000 1.851 428 C HN 0.854 nan 8.230 nan 0.000 0.545 429 N N 0.307 118.942 118.700 -0.109 0.000 2.741 429 N HA -0.143 4.591 4.740 -0.010 0.000 0.250 429 N C -0.729 174.725 175.510 -0.095 0.000 1.115 429 N CA 0.922 53.938 53.050 -0.057 0.000 0.724 429 N CB -1.535 36.950 38.487 -0.004 0.000 1.090 429 N HN 0.730 nan 8.380 nan 0.000 0.558 430 T N -0.079 114.396 114.554 -0.132 0.000 2.841 430 T HA 0.629 4.973 4.350 -0.010 0.000 0.283 430 T C -0.195 174.507 174.700 0.004 0.000 1.000 430 T CA -0.382 61.667 62.100 -0.085 0.000 0.977 430 T CB 2.038 70.809 68.868 -0.160 0.000 0.979 430 T HN 0.146 nan 8.240 nan 0.000 0.446 431 C N 1.812 121.127 119.300 0.025 0.000 2.771 431 C HA 0.804 5.258 4.460 -0.010 0.000 0.333 431 C C -0.202 174.842 174.990 0.089 0.000 1.267 431 C CA -0.646 58.404 59.018 0.054 0.000 1.721 431 C CB 1.740 29.493 27.740 0.021 0.000 2.222 431 C HN 0.693 nan 8.230 nan 0.000 0.485 432 V N 2.331 122.297 119.914 0.087 0.000 2.350 432 V HA 0.447 4.561 4.120 -0.010 0.000 0.285 432 V C 0.108 176.239 176.094 0.062 0.000 1.014 432 V CA 0.012 62.365 62.300 0.089 0.000 0.831 432 V CB 1.259 33.131 31.823 0.082 0.000 1.000 432 V HN 1.054 nan 8.190 nan 0.000 0.433 433 T N 4.261 118.852 114.554 0.063 0.000 2.952 433 T HA 0.614 4.959 4.350 -0.010 0.000 0.286 433 T C -0.591 174.151 174.700 0.071 0.000 1.024 433 T CA -0.593 61.543 62.100 0.061 0.000 1.029 433 T CB 1.969 70.871 68.868 0.058 0.000 1.094 433 T HN 0.647 nan 8.240 nan 0.000 0.515 434 Q N 1.131 120.980 119.800 0.082 0.000 2.285 434 Q HA 0.543 4.877 4.340 -0.010 0.000 0.269 434 Q C -1.195 174.868 176.000 0.105 0.000 1.030 434 Q CA -0.641 55.224 55.803 0.103 0.000 0.788 434 Q CB 1.593 30.410 28.738 0.131 0.000 1.266 434 Q HN 0.915 nan 8.270 nan 0.000 0.438 435 T N -0.899 113.708 114.554 0.088 0.000 2.906 435 T HA 0.658 5.002 4.350 -0.010 0.000 0.295 435 T C -1.087 173.639 174.700 0.043 0.000 1.075 435 T CA -0.721 61.421 62.100 0.070 0.000 1.005 435 T CB 1.690 70.587 68.868 0.049 0.000 1.136 435 T HN 0.340 nan 8.240 nan 0.000 0.498 436 V N 1.260 121.174 119.914 0.001 0.000 2.547 436 V HA 0.671 4.785 4.120 -0.010 0.000 0.299 436 V C -1.290 174.653 176.094 -0.252 0.000 1.040 436 V CA -0.506 61.741 62.300 -0.089 0.000 0.913 436 V CB 1.521 33.288 31.823 -0.094 0.000 0.992 436 V HN 1.128 nan 8.190 nan 0.000 0.449 437 D N 4.827 125.093 120.400 -0.224 0.000 2.549 437 D HA 0.360 4.994 4.640 -0.010 0.000 0.251 437 D C -0.878 175.311 176.300 -0.184 0.000 1.153 437 D CA -0.367 53.508 54.000 -0.207 0.000 0.861 437 D CB 0.966 41.745 40.800 -0.036 0.000 1.207 437 D HN 0.329 nan 8.370 nan 0.000 0.543 438 F N 2.655 122.666 119.950 0.103 0.000 2.652 438 F HA 0.148 4.670 4.527 -0.010 0.000 0.352 438 F C 1.765 177.597 175.800 0.052 0.000 1.259 438 F CA -0.391 57.653 58.000 0.073 0.000 1.249 438 F CB -0.058 38.898 39.000 -0.073 0.000 1.628 438 F HN 0.327 nan 8.300 nan 0.000 0.654 439 S N -0.011 115.798 115.700 0.182 0.000 2.593 439 S HA 0.065 4.529 4.470 -0.010 0.000 0.217 439 S C 0.948 175.604 174.600 0.092 0.000 0.966 439 S CA -0.226 58.040 58.200 0.110 0.000 0.914 439 S CB -0.579 62.664 63.200 0.073 0.000 0.776 439 S HN 0.597 nan 8.310 nan 0.000 0.523 440 L N 2.115 123.411 121.223 0.120 0.000 3.829 440 L HA -0.189 4.145 4.340 -0.010 0.000 0.440 440 L C -0.622 176.273 176.870 0.042 0.000 1.192 440 L CA 0.891 55.777 54.840 0.077 0.000 0.848 440 L CB -1.556 40.533 42.059 0.049 0.000 1.744 440 L HN 0.595 nan 8.230 nan 0.000 0.920 441 D N -1.589 118.831 120.400 0.034 0.000 2.772 441 D HA 0.250 4.884 4.640 -0.010 0.000 0.326 441 D C -1.539 174.750 176.300 -0.018 0.000 1.207 441 D CA -1.258 52.746 54.000 0.007 0.000 0.777 441 D CB 0.608 41.414 40.800 0.011 0.000 1.169 441 D HN 0.141 nan 8.370 nan 0.000 0.506 442 P HA -0.008 nan 4.420 nan 0.000 0.239 442 P C 0.701 178.010 177.300 0.014 0.000 1.188 442 P CA 0.675 63.766 63.100 -0.016 0.000 0.794 442 P CB 0.939 32.616 31.700 -0.038 0.000 0.937 443 T N -2.314 112.247 114.554 0.013 0.000 3.212 443 T HA 0.373 4.717 4.350 -0.010 0.000 0.157 443 T C 0.302 175.146 174.700 0.239 0.000 0.908 443 T CA -0.178 61.988 62.100 0.111 0.000 0.954 443 T CB -0.232 68.680 68.868 0.073 0.000 1.709 443 T HN 0.056 nan 8.240 nan 0.000 0.335 444 F N 0.724 120.795 119.950 0.201 0.000 2.650 444 F HA 0.891 5.412 4.527 -0.010 0.000 0.320 444 F C -1.301 174.560 175.800 0.102 0.000 1.091 444 F CA -1.089 57.005 58.000 0.156 0.000 0.962 444 F CB 1.656 40.791 39.000 0.226 0.000 1.363 444 F HN 0.269 nan 8.300 nan 0.000 0.482 445 T N 2.305 117.011 114.554 0.254 0.000 2.881 445 T HA 0.582 4.926 4.350 -0.010 0.000 0.290 445 T C -0.811 173.972 174.700 0.139 0.000 1.000 445 T CA -0.393 61.783 62.100 0.128 0.000 0.978 445 T CB 1.551 70.456 68.868 0.061 0.000 0.997 445 T HN 0.588 nan 8.240 nan 0.000 0.443 446 I N 3.902 124.523 120.570 0.085 0.000 2.330 446 I HA 0.290 4.454 4.170 -0.010 0.000 0.286 446 I C 0.387 176.530 176.117 0.044 0.000 1.025 446 I CA -0.637 60.681 61.300 0.029 0.000 1.197 446 I CB 0.813 38.728 38.000 -0.142 0.000 1.358 446 I HN 0.636 nan 8.210 nan 0.000 0.467 447 E N 4.251 124.485 120.200 0.055 0.000 2.166 447 E HA 0.345 4.689 4.350 -0.010 0.000 0.275 447 E C -0.740 175.903 176.600 0.072 0.000 0.941 447 E CA -0.734 55.701 56.400 0.059 0.000 0.784 447 E CB 2.359 32.087 29.700 0.047 0.000 1.115 447 E HN 0.354 nan 8.360 nan 0.000 0.399 448 T N 2.243 116.842 114.554 0.074 0.000 2.770 448 T HA 0.347 4.691 4.350 -0.010 0.000 0.297 448 T C -0.658 174.081 174.700 0.065 0.000 0.997 448 T CA -0.278 61.868 62.100 0.077 0.000 0.949 448 T CB 0.534 69.451 68.868 0.082 0.000 0.941 448 T HN 0.619 nan 8.240 nan 0.000 0.457 449 T N 1.312 115.903 114.554 0.063 0.000 2.893 449 T HA 0.540 4.884 4.350 -0.010 0.000 0.291 449 T C 0.042 174.782 174.700 0.066 0.000 1.028 449 T CA -0.855 61.281 62.100 0.059 0.000 0.995 449 T CB 1.589 70.485 68.868 0.048 0.000 1.051 449 T HN 0.501 nan 8.240 nan 0.000 0.470 450 T N 1.590 116.188 114.554 0.072 0.000 2.761 450 T HA 0.528 4.872 4.350 -0.010 0.000 0.296 450 T C -0.524 174.197 174.700 0.036 0.000 0.934 450 T CA -0.282 61.865 62.100 0.079 0.000 1.091 450 T CB 0.001 68.927 68.868 0.098 0.000 0.896 450 T HN 0.668 nan 8.240 nan 0.000 0.515 451 V N 7.481 127.415 119.914 0.032 0.000 3.040 451 V HA 0.687 4.801 4.120 -0.010 0.000 0.312 451 V C -2.245 173.851 176.094 0.003 0.000 1.115 451 V CA -2.327 59.982 62.300 0.016 0.000 0.998 451 V CB 2.748 34.585 31.823 0.024 0.000 1.042 451 V HN 0.814 nan 8.190 nan 0.000 0.433 452 P HA 0.105 nan 4.420 nan 0.000 0.268 452 P C -1.000 176.293 177.300 -0.011 0.000 1.205 452 P CA -0.061 63.031 63.100 -0.013 0.000 0.771 452 P CB 0.335 32.030 31.700 -0.009 0.000 0.858 453 Q N 2.381 122.169 119.800 -0.022 0.000 2.474 453 Q HA 0.115 4.449 4.340 -0.010 0.000 0.256 453 Q C 0.075 176.060 176.000 -0.025 0.000 1.048 453 Q CA -0.221 55.566 55.803 -0.026 0.000 0.922 453 Q CB 0.343 29.055 28.738 -0.042 0.000 1.288 453 Q HN 0.466 nan 8.270 nan 0.000 0.484 454 D N 0.724 121.107 120.400 -0.028 0.000 2.564 454 D HA 0.286 4.920 4.640 -0.010 0.000 0.273 454 D C 0.445 176.713 176.300 -0.053 0.000 1.192 454 D CA -0.170 53.813 54.000 -0.029 0.000 1.080 454 D CB 0.701 41.493 40.800 -0.013 0.000 1.160 454 D HN 0.621 nan 8.370 nan 0.000 0.607 455 A N -0.001 122.785 122.820 -0.056 0.000 1.898 455 A HA -0.053 4.262 4.320 -0.010 0.000 0.216 455 A C 2.413 179.929 177.584 -0.113 0.000 1.181 455 A CA 1.234 53.223 52.037 -0.081 0.000 0.620 455 A CB -0.991 17.966 19.000 -0.071 0.000 0.819 455 A HN 0.358 nan 8.150 nan 0.000 0.442 456 V N -0.395 119.450 119.914 -0.115 0.000 2.252 456 V HA -0.258 3.856 4.120 -0.010 0.000 0.249 456 V C 2.861 178.848 176.094 -0.177 0.000 1.056 456 V CA 2.500 64.689 62.300 -0.185 0.000 1.022 456 V CB -0.761 30.976 31.823 -0.142 0.000 0.641 456 V HN 0.662 nan 8.190 nan 0.000 0.445 457 S N -0.970 114.658 115.700 -0.121 0.000 2.368 457 S HA -0.243 4.221 4.470 -0.010 0.000 0.225 457 S C 2.218 176.721 174.600 -0.161 0.000 1.030 457 S CA 1.887 60.008 58.200 -0.131 0.000 0.999 457 S CB -0.330 62.808 63.200 -0.103 0.000 0.844 457 S HN 0.513 nan 8.310 nan 0.000 0.459 458 R N 0.260 120.679 120.500 -0.136 0.000 2.073 458 R HA -0.051 4.283 4.340 -0.010 0.000 0.234 458 R C 2.476 178.633 176.300 -0.237 0.000 1.134 458 R CA 1.880 57.893 56.100 -0.144 0.000 0.952 458 R CB -0.555 29.676 30.300 -0.115 0.000 0.850 458 R HN 0.405 nan 8.270 nan 0.000 0.433 459 S N 0.484 116.060 115.700 -0.207 0.000 2.368 459 S HA -0.114 4.350 4.470 -0.010 0.000 0.224 459 S C 1.827 176.322 174.600 -0.176 0.000 1.029 459 S CA 0.905 58.984 58.200 -0.203 0.000 0.988 459 S CB -0.105 63.001 63.200 -0.157 0.000 0.838 459 S HN 0.345 nan 8.310 nan 0.000 0.462 460 Q N 1.096 120.801 119.800 -0.158 0.000 2.079 460 Q HA 0.021 4.355 4.340 -0.010 0.000 0.200 460 Q C 2.329 178.285 176.000 -0.073 0.000 0.974 460 Q CA 1.207 56.955 55.803 -0.092 0.000 0.840 460 Q CB -0.332 28.363 28.738 -0.071 0.000 0.898 460 Q HN 0.507 nan 8.270 nan 0.000 0.430 461 R N 0.246 120.647 120.500 -0.166 0.000 2.066 461 R HA -0.066 4.268 4.340 -0.010 0.000 0.232 461 R C 2.444 178.773 176.300 0.048 0.000 1.131 461 R CA 1.205 57.203 56.100 -0.170 0.000 0.955 461 R CB -0.308 29.708 30.300 -0.472 0.000 0.851 461 R HN 0.156 nan 8.270 nan 0.000 0.432 462 R N 0.552 120.938 120.500 -0.189 0.000 2.096 462 R HA -0.134 4.200 4.340 -0.010 0.000 0.240 462 R C 2.107 178.317 176.300 -0.150 0.000 1.139 462 R CA 1.891 57.749 56.100 -0.404 0.000 0.952 462 R CB -0.648 29.085 30.300 -0.945 0.000 0.854 462 R HN 0.337 nan 8.270 nan 0.000 0.436 463 G N 0.350 109.071 108.800 -0.132 0.000 2.564 463 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.216 463 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.216 463 G C 1.136 176.049 174.900 0.022 0.000 1.124 463 G CA 0.036 45.087 45.100 -0.082 0.000 0.764 463 G HN 0.202 nan 8.290 nan 0.000 0.550 464 R N -0.315 120.259 120.500 0.123 0.000 2.280 464 R HA 0.091 4.425 4.340 -0.010 0.000 0.207 464 R C 1.277 177.708 176.300 0.219 0.000 1.043 464 R CA 0.256 56.491 56.100 0.226 0.000 1.006 464 R CB -0.786 29.714 30.300 0.334 0.000 0.885 464 R HN 0.363 nan 8.270 nan 0.000 0.467 465 T N -2.395 112.235 114.554 0.127 0.000 2.870 465 T HA 0.474 4.818 4.350 -0.010 0.000 0.277 465 T C 0.168 174.857 174.700 -0.018 0.000 1.000 465 T CA 0.051 62.215 62.100 0.108 0.000 0.982 465 T CB 1.157 70.109 68.868 0.139 0.000 1.249 465 T HN 0.344 nan 8.240 nan 0.000 0.589 466 G N 2.165 110.958 108.800 -0.013 0.000 2.366 466 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.299 466 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.299 466 G C -0.064 174.804 174.900 -0.053 0.000 1.020 466 G CA 0.365 45.432 45.100 -0.056 0.000 1.026 466 G HN 0.738 nan 8.290 nan 0.000 0.512 467 R N -0.237 120.250 120.500 -0.023 0.000 2.346 467 R HA 0.495 4.829 4.340 -0.010 0.000 0.309 467 R C 1.386 177.679 176.300 -0.013 0.000 1.119 467 R CA 0.097 56.188 56.100 -0.014 0.000 1.112 467 R CB 0.840 31.112 30.300 -0.047 0.000 1.132 467 R HN 1.128 nan 8.270 nan 0.000 0.538 468 G N 2.433 111.250 108.800 0.027 0.000 2.176 468 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.253 468 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.253 468 G C 0.113 175.025 174.900 0.021 0.000 0.979 468 G CA 0.512 45.625 45.100 0.022 0.000 0.641 468 G HN 0.620 nan 8.290 nan 0.000 0.530 469 R N -1.631 118.882 120.500 0.022 0.000 2.741 469 R HA 0.697 5.031 4.340 -0.010 0.000 0.274 469 R C -0.082 176.237 176.300 0.031 0.000 1.029 469 R CA -1.174 54.939 56.100 0.022 0.000 0.880 469 R CB 0.301 30.603 30.300 0.003 0.000 1.264 469 R HN 0.152 nan 8.270 nan 0.000 0.465 470 M N 0.590 120.210 119.600 0.034 0.000 2.250 470 M HA 0.329 4.803 4.480 -0.010 0.000 0.325 470 M C 0.463 176.787 176.300 0.040 0.000 1.084 470 M CA 1.055 56.381 55.300 0.043 0.000 1.161 470 M CB 0.770 33.395 32.600 0.042 0.000 1.481 470 M HN 0.835 nan 8.290 nan 0.000 0.449 471 G N 2.076 110.907 108.800 0.051 0.000 2.684 471 G HA2 0.755 4.709 3.960 -0.010 0.000 0.290 471 G HA3 0.755 4.709 3.960 -0.010 0.000 0.290 471 G C -1.711 173.244 174.900 0.091 0.000 1.425 471 G CA -0.753 44.385 45.100 0.064 0.000 0.822 471 G HN 0.665 nan 8.290 nan 0.000 0.482 472 I N 0.352 120.994 120.570 0.121 0.000 2.498 472 I HA 0.321 4.485 4.170 -0.010 0.000 0.290 472 I C -1.568 174.672 176.117 0.204 0.000 1.032 472 I CA -0.879 60.506 61.300 0.142 0.000 1.073 472 I CB 2.479 40.541 38.000 0.103 0.000 1.251 472 I HN 0.513 nan 8.210 nan 0.000 0.426 473 Y N 6.681 127.037 120.300 0.093 0.000 2.356 473 Y HA 0.525 5.065 4.550 -0.015 0.000 0.334 473 Y C -0.590 175.413 175.900 0.171 0.000 0.958 473 Y CA -0.760 57.419 58.100 0.132 0.000 1.196 473 Y CB 0.771 39.316 38.460 0.143 0.000 1.137 473 Y HN 0.447 nan 8.280 nan 0.000 0.485 474 R N 6.596 126.904 120.500 -0.320 0.000 2.460 474 R HA 0.559 4.893 4.340 -0.010 0.000 0.303 474 R C -1.378 174.614 176.300 -0.513 0.000 0.968 474 R CA -0.680 55.184 56.100 -0.394 0.000 0.889 474 R CB 1.312 31.442 30.300 -0.284 0.000 1.123 474 R HN 0.628 nan 8.270 nan 0.000 0.455 475 F N -1.605 118.105 119.950 -0.401 0.000 2.640 475 F HA 0.515 5.034 4.527 -0.012 0.000 0.324 475 F C 0.372 176.128 175.800 -0.073 0.000 1.077 475 F CA -1.252 56.579 58.000 -0.281 0.000 0.965 475 F CB 0.474 39.319 39.000 -0.258 0.000 1.351 475 F HN 0.077 nan 8.300 nan 0.000 0.487 476 V N -0.761 119.270 119.914 0.196 0.000 2.949 476 V HA 0.154 4.268 4.120 -0.010 0.000 0.245 476 V C 0.497 176.716 176.094 0.208 0.000 1.086 476 V CA 1.419 63.802 62.300 0.137 0.000 1.097 476 V CB 0.300 32.176 31.823 0.089 0.000 0.762 476 V HN 0.926 nan 8.190 nan 0.000 0.470 477 T N 0.186 114.930 114.554 0.317 0.000 2.909 477 T HA 0.423 4.767 4.350 -0.010 0.000 0.299 477 T C -2.240 172.595 174.700 0.224 0.000 1.073 477 T CA -1.391 60.859 62.100 0.249 0.000 0.999 477 T CB 2.404 71.334 68.868 0.104 0.000 1.098 477 T HN 0.011 nan 8.240 nan 0.000 0.477 478 P HA 0.216 nan 4.420 nan 0.000 0.222 478 P C 0.949 178.163 177.300 -0.143 0.000 1.157 478 P CA 0.190 63.189 63.100 -0.168 0.000 0.816 478 P CB -0.116 31.593 31.700 0.015 0.000 0.813 479 G N 1.095 109.867 108.800 -0.046 0.000 2.667 479 G HA2 0.316 4.270 3.960 -0.010 0.000 0.250 479 G HA3 0.316 4.270 3.960 -0.010 0.000 0.250 479 G C -0.569 174.301 174.900 -0.050 0.000 1.212 479 G CA -0.222 44.853 45.100 -0.042 0.000 0.874 479 G HN 0.352 nan 8.290 nan 0.000 0.561 480 E N -0.535 119.638 120.200 -0.044 0.000 2.354 480 E HA 0.426 4.770 4.350 -0.010 0.000 0.283 480 E C -0.806 175.776 176.600 -0.031 0.000 0.938 480 E CA -1.000 55.374 56.400 -0.043 0.000 0.777 480 E CB 1.683 31.346 29.700 -0.062 0.000 1.222 480 E HN 0.446 nan 8.360 nan 0.000 0.423 481 R N 2.148 122.634 120.500 -0.023 0.000 2.560 481 R HA 0.379 4.713 4.340 -0.010 0.000 0.270 481 R C -2.194 174.097 176.300 -0.016 0.000 1.074 481 R CA -1.696 54.396 56.100 -0.014 0.000 1.140 481 R CB 0.160 30.457 30.300 -0.005 0.000 1.073 481 R HN 0.378 nan 8.270 nan 0.000 0.527 482 P HA 0.048 nan 4.420 nan 0.000 0.271 482 P C -0.767 176.533 177.300 -0.000 0.000 1.244 482 P CA 0.152 63.247 63.100 -0.008 0.000 0.793 482 P CB 0.711 32.410 31.700 -0.001 0.000 0.984 483 S N -1.384 114.317 115.700 0.002 0.000 2.671 483 S HA 0.682 5.146 4.470 -0.010 0.000 0.277 483 S C 0.345 174.967 174.600 0.037 0.000 1.165 483 S CA 0.130 58.342 58.200 0.019 0.000 0.822 483 S CB 1.751 64.950 63.200 -0.003 0.000 1.150 483 S HN 0.785 nan 8.310 nan 0.000 0.479 484 G N 0.198 109.042 108.800 0.074 0.000 2.192 484 G HA2 -0.130 3.824 3.960 -0.010 0.000 0.193 484 G HA3 -0.130 3.824 3.960 -0.010 0.000 0.193 484 G C -0.393 174.589 174.900 0.136 0.000 0.999 484 G CA -0.155 45.002 45.100 0.095 0.000 0.659 484 G HN 0.437 nan 8.290 nan 0.000 0.503 485 M N -0.216 119.472 119.600 0.146 0.000 2.531 485 M HA 0.707 5.181 4.480 -0.010 0.000 0.286 485 M C -0.854 175.583 176.300 0.227 0.000 1.232 485 M CA -1.034 54.347 55.300 0.136 0.000 0.877 485 M CB 2.509 35.126 32.600 0.027 0.000 1.726 485 M HN 0.373 nan 8.290 nan 0.000 0.463 486 F N -1.352 118.625 119.950 0.045 0.000 2.588 486 F HA 0.708 5.229 4.527 -0.010 0.000 0.310 486 F C -0.601 175.225 175.800 0.044 0.000 1.082 486 F CA -1.156 56.866 58.000 0.038 0.000 0.929 486 F CB 0.811 39.827 39.000 0.027 0.000 1.254 486 F HN 0.494 nan 8.300 nan 0.000 0.455 487 D N 0.868 121.382 120.400 0.189 0.000 2.378 487 D HA 0.074 4.708 4.640 -0.010 0.000 0.238 487 D C 1.225 177.618 176.300 0.155 0.000 1.180 487 D CA 0.499 54.571 54.000 0.119 0.000 0.895 487 D CB 1.614 42.495 40.800 0.135 0.000 1.192 487 D HN 0.678 nan 8.370 nan 0.000 0.438 488 S N 0.321 116.123 115.700 0.170 0.000 2.453 488 S HA -0.140 4.324 4.470 -0.010 0.000 0.231 488 S C 1.903 176.698 174.600 0.324 0.000 1.005 488 S CA 1.303 59.704 58.200 0.335 0.000 0.949 488 S CB -0.429 63.131 63.200 0.601 0.000 0.774 488 S HN 0.534 nan 8.310 nan 0.000 0.510 489 S N 0.787 116.614 115.700 0.210 0.000 2.419 489 S HA -0.069 4.395 4.470 -0.010 0.000 0.233 489 S C 1.741 176.397 174.600 0.094 0.000 1.016 489 S CA 1.265 59.537 58.200 0.120 0.000 0.974 489 S CB -0.841 62.456 63.200 0.162 0.000 0.786 489 S HN 0.369 nan 8.310 nan 0.000 0.492 490 V N 2.251 122.251 119.914 0.144 0.000 2.407 490 V HA -0.116 3.998 4.120 -0.010 0.000 0.248 490 V C 2.545 178.640 176.094 0.001 0.000 1.055 490 V CA 1.700 64.047 62.300 0.079 0.000 1.049 490 V CB -0.952 30.972 31.823 0.169 0.000 0.662 490 V HN 0.481 nan 8.190 nan 0.000 0.455 491 L N -0.595 120.664 121.223 0.060 0.000 2.093 491 L HA -0.214 4.121 4.340 -0.010 0.000 0.208 491 L C 2.711 179.440 176.870 -0.235 0.000 1.085 491 L CA 1.626 56.472 54.840 0.010 0.000 0.755 491 L CB -0.803 41.389 42.059 0.220 0.000 0.904 491 L HN 0.483 nan 8.230 nan 0.000 0.435 492 C N 0.440 119.315 119.300 -0.707 0.000 2.413 492 C HA -0.205 4.250 4.460 -0.010 0.000 0.276 492 C C 2.771 177.667 174.990 -0.156 0.000 1.248 492 C CA 1.441 59.904 59.018 -0.925 0.000 1.742 492 C CB -0.557 26.380 27.740 -1.337 0.000 2.017 492 C HN 0.583 nan 8.230 nan 0.000 0.481 493 E N -0.892 119.289 120.200 -0.032 0.000 2.204 493 E HA -0.174 4.170 4.350 -0.010 0.000 0.194 493 E C 2.142 178.626 176.600 -0.194 0.000 0.989 493 E CA 1.582 57.888 56.400 -0.157 0.000 0.824 493 E CB -0.111 29.385 29.700 -0.341 0.000 0.756 493 E HN 0.785 nan 8.360 nan 0.000 0.477 494 C N 0.008 119.183 119.300 -0.209 0.000 2.453 494 C HA -0.101 4.353 4.460 -0.010 0.000 0.277 494 C C 2.287 177.065 174.990 -0.354 0.000 1.262 494 C CA 0.480 59.337 59.018 -0.268 0.000 1.718 494 C CB -1.136 26.398 27.740 -0.342 0.000 2.031 494 C HN 0.539 nan 8.230 nan 0.000 0.480 495 Y N 0.810 120.829 120.300 -0.469 0.000 2.181 495 Y HA -0.179 4.365 4.550 -0.010 0.000 0.288 495 Y C 2.473 177.865 175.900 -0.846 0.000 1.146 495 Y CA 1.927 59.580 58.100 -0.745 0.000 1.164 495 Y CB -0.509 37.218 38.460 -1.222 0.000 0.982 495 Y HN 0.379 nan 8.280 nan 0.000 0.515 496 D N 0.047 120.126 120.400 -0.534 0.000 2.097 496 D HA -0.182 4.452 4.640 -0.010 0.000 0.195 496 D C 2.237 178.499 176.300 -0.064 0.000 0.989 496 D CA 1.327 55.265 54.000 -0.104 0.000 0.827 496 D CB -0.031 40.935 40.800 0.277 0.000 0.966 496 D HN 0.327 nan 8.370 nan 0.000 0.456 497 A N 0.539 123.328 122.820 -0.051 0.000 1.933 497 A HA -0.023 4.291 4.320 -0.010 0.000 0.218 497 A C 2.395 179.983 177.584 0.007 0.000 1.175 497 A CA 2.051 54.131 52.037 0.072 0.000 0.628 497 A CB -1.064 17.989 19.000 0.089 0.000 0.814 497 A HN 0.371 nan 8.150 nan 0.000 0.444 498 G N -1.069 107.711 108.800 -0.034 0.000 2.422 498 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.218 498 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.218 498 G C 1.535 176.385 174.900 -0.084 0.000 1.146 498 G CA 1.345 46.447 45.100 0.003 0.000 0.769 498 G HN 0.528 nan 8.290 nan 0.000 0.547 499 C N 0.527 119.692 119.300 -0.225 0.000 2.500 499 C HA 0.352 4.806 4.460 -0.010 0.000 0.279 499 C C 3.500 178.379 174.990 -0.186 0.000 1.288 499 C CA 0.860 59.677 59.018 -0.335 0.000 1.710 499 C CB -0.699 26.492 27.740 -0.914 0.000 2.052 499 C HN 0.532 nan 8.230 nan 0.000 0.488 500 A N -1.355 121.381 122.820 -0.141 0.000 1.970 500 A HA -0.038 4.276 4.320 -0.010 0.000 0.216 500 A C 1.736 179.041 177.584 -0.466 0.000 1.170 500 A CA 0.986 52.902 52.037 -0.201 0.000 0.645 500 A CB -0.490 18.353 19.000 -0.261 0.000 0.816 500 A HN 0.787 nan 8.150 nan 0.000 0.447 501 W N -2.819 118.296 121.300 -0.309 0.000 2.850 501 W HA 0.200 4.855 4.660 -0.009 0.000 0.260 501 W C 1.131 177.344 176.519 -0.511 0.000 1.129 501 W CA 0.117 57.136 57.345 -0.544 0.000 1.587 501 W CB 0.089 28.920 29.460 -1.049 0.000 1.041 501 W HN 0.285 nan 8.180 nan 0.000 0.614 502 Y N 1.243 121.653 120.300 0.183 0.000 2.493 502 Y HA 0.184 4.728 4.550 -0.010 0.000 0.275 502 Y C 0.468 176.377 175.900 0.014 0.000 1.183 502 Y CA -0.609 57.533 58.100 0.070 0.000 1.258 502 Y CB -0.980 37.488 38.460 0.013 0.000 1.108 502 Y HN -0.086 nan 8.280 nan 0.000 0.521 503 E N 0.470 120.721 120.200 0.085 0.000 2.297 503 E HA -0.227 4.117 4.350 -0.010 0.000 0.228 503 E C -0.868 175.753 176.600 0.036 0.000 1.213 503 E CA 0.529 56.957 56.400 0.046 0.000 0.712 503 E CB -1.722 28.009 29.700 0.051 0.000 1.202 503 E HN 0.498 nan 8.360 nan 0.000 0.376 504 L N 0.502 121.739 121.223 0.025 0.000 2.329 504 L HA 0.357 4.691 4.340 -0.010 0.000 0.279 504 L C 1.190 178.046 176.870 -0.023 0.000 1.014 504 L CA -0.747 54.094 54.840 0.001 0.000 0.814 504 L CB 1.673 43.729 42.059 -0.004 0.000 1.257 504 L HN 0.044 nan 8.230 nan 0.000 0.424 505 T N -1.058 113.494 114.554 -0.004 0.000 2.868 505 T HA 0.226 4.570 4.350 -0.010 0.000 0.292 505 T C -1.939 172.785 174.700 0.040 0.000 1.028 505 T CA -1.549 60.560 62.100 0.015 0.000 1.059 505 T CB 1.302 70.188 68.868 0.029 0.000 0.991 505 T HN 0.326 nan 8.240 nan 0.000 0.531 506 P HA -0.063 nan 4.420 nan 0.000 0.216 506 P C 1.588 179.030 177.300 0.237 0.000 1.150 506 P CA 1.486 64.729 63.100 0.237 0.000 0.843 506 P CB -0.228 31.610 31.700 0.229 0.000 0.787 507 A N -0.252 122.652 122.820 0.141 0.000 1.898 507 A HA -0.211 4.103 4.320 -0.010 0.000 0.216 507 A C 2.350 179.979 177.584 0.076 0.000 1.181 507 A CA 1.827 53.934 52.037 0.117 0.000 0.620 507 A CB -1.224 17.825 19.000 0.082 0.000 0.819 507 A HN 0.117 nan 8.150 nan 0.000 0.442 508 E N 0.418 120.642 120.200 0.039 0.000 2.077 508 E HA -0.166 4.178 4.350 -0.010 0.000 0.193 508 E C 2.104 178.683 176.600 -0.035 0.000 0.989 508 E CA 2.385 58.787 56.400 0.003 0.000 0.800 508 E CB -0.686 29.008 29.700 -0.009 0.000 0.746 508 E HN 0.652 nan 8.360 nan 0.000 0.452 509 T N -2.395 112.112 114.554 -0.079 0.000 2.915 509 T HA -0.055 4.289 4.350 -0.010 0.000 0.269 509 T C 2.128 176.703 174.700 -0.208 0.000 1.071 509 T CA 1.368 63.334 62.100 -0.224 0.000 1.132 509 T CB -0.459 68.134 68.868 -0.458 0.000 0.878 509 T HN 0.015 nan 8.240 nan 0.000 0.479 510 S N 0.854 116.536 115.700 -0.031 0.000 2.383 510 S HA -0.009 4.455 4.470 -0.010 0.000 0.227 510 S C 2.159 176.792 174.600 0.055 0.000 1.026 510 S CA 0.988 59.241 58.200 0.089 0.000 0.981 510 S CB -0.483 62.846 63.200 0.215 0.000 0.818 510 S HN 0.441 nan 8.310 nan 0.000 0.472 511 V N 2.120 122.053 119.914 0.032 0.000 2.407 511 V HA -0.179 3.935 4.120 -0.010 0.000 0.248 511 V C 2.372 178.477 176.094 0.019 0.000 1.055 511 V CA 1.632 63.950 62.300 0.029 0.000 1.049 511 V CB -0.620 31.212 31.823 0.016 0.000 0.662 511 V HN 0.408 nan 8.190 nan 0.000 0.455 512 R N -0.250 120.242 120.500 -0.013 0.000 2.073 512 R HA 0.009 4.343 4.340 -0.010 0.000 0.229 512 R C 2.288 178.598 176.300 0.017 0.000 1.120 512 R CA 1.140 57.232 56.100 -0.012 0.000 0.967 512 R CB -0.386 29.878 30.300 -0.060 0.000 0.862 512 R HN 0.399 nan 8.270 nan 0.000 0.436 513 L N 0.190 121.405 121.223 -0.014 0.000 2.093 513 L HA -0.104 4.231 4.340 -0.010 0.000 0.208 513 L C 2.676 179.630 176.870 0.140 0.000 1.085 513 L CA 1.050 55.909 54.840 0.031 0.000 0.755 513 L CB -0.310 41.739 42.059 -0.017 0.000 0.904 513 L HN 0.090 nan 8.230 nan 0.000 0.435 514 R N 0.599 121.167 120.500 0.114 0.000 2.081 514 R HA -0.148 4.186 4.340 -0.010 0.000 0.235 514 R C 2.323 178.696 176.300 0.122 0.000 1.131 514 R CA 1.551 57.724 56.100 0.122 0.000 0.960 514 R CB -0.392 29.965 30.300 0.095 0.000 0.856 514 R HN 0.316 nan 8.270 nan 0.000 0.436 515 A N -0.594 122.290 122.820 0.107 0.000 1.933 515 A HA -0.212 4.102 4.320 -0.010 0.000 0.218 515 A C 2.086 179.748 177.584 0.131 0.000 1.175 515 A CA 1.499 53.595 52.037 0.098 0.000 0.628 515 A CB -0.901 18.144 19.000 0.076 0.000 0.814 515 A HN 0.611 nan 8.150 nan 0.000 0.444 516 Y N 0.187 120.508 120.300 0.034 0.000 2.163 516 Y HA -0.147 4.397 4.550 -0.010 0.000 0.288 516 Y C 2.007 177.948 175.900 0.068 0.000 1.136 516 Y CA 1.562 59.685 58.100 0.039 0.000 1.147 516 Y CB -0.105 38.367 38.460 0.019 0.000 0.987 516 Y HN 0.166 nan 8.280 nan 0.000 0.509 517 L N 0.645 122.039 121.223 0.286 0.000 2.131 517 L HA -0.210 4.124 4.340 -0.010 0.000 0.210 517 L C 1.339 178.254 176.870 0.076 0.000 1.092 517 L CA 1.506 56.459 54.840 0.189 0.000 0.759 517 L CB -1.417 40.761 42.059 0.199 0.000 0.903 517 L HN 0.371 nan 8.230 nan 0.000 0.435 518 N N -0.334 118.408 118.700 0.070 0.000 2.515 518 N HA -0.039 4.695 4.740 -0.010 0.000 0.191 518 N C 0.025 175.548 175.510 0.022 0.000 1.182 518 N CA 0.271 53.349 53.050 0.046 0.000 0.879 518 N CB 0.069 38.589 38.487 0.055 0.000 0.984 518 N HN 0.216 nan 8.380 nan 0.000 0.453 519 T N 2.343 116.886 114.554 -0.019 0.000 2.788 519 T HA 0.351 4.695 4.350 -0.010 0.000 0.296 519 T C -2.410 172.272 174.700 -0.031 0.000 1.009 519 T CA -1.363 60.719 62.100 -0.030 0.000 0.949 519 T CB 2.135 70.955 68.868 -0.080 0.000 0.946 519 T HN -0.063 nan 8.240 nan 0.000 0.453 520 P HA 0.311 nan 4.420 nan 0.000 0.270 520 P C 1.125 178.467 177.300 0.069 0.000 1.223 520 P CA 0.575 63.687 63.100 0.021 0.000 0.785 520 P CB 0.337 32.043 31.700 0.009 0.000 0.923 521 G N -0.304 108.506 108.800 0.017 0.000 2.179 521 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.260 521 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.260 521 G C -0.118 174.843 174.900 0.100 0.000 0.977 521 G CA -0.150 44.978 45.100 0.047 0.000 0.641 521 G HN 0.417 nan 8.290 nan 0.000 0.533 522 L N 0.367 121.599 121.223 0.015 0.000 2.332 522 L HA 0.560 4.894 4.340 -0.010 0.000 0.269 522 L C -1.932 174.971 176.870 0.056 0.000 1.016 522 L CA -2.556 52.256 54.840 -0.047 0.000 0.809 522 L CB 1.358 43.177 42.059 -0.399 0.000 1.280 522 L HN -0.180 nan 8.230 nan 0.000 0.447 523 P HA 0.018 nan 4.420 nan 0.000 0.266 523 P C -0.847 176.719 177.300 0.443 0.000 1.195 523 P CA -0.109 63.182 63.100 0.319 0.000 0.768 523 P CB 0.619 32.551 31.700 0.386 0.000 0.838 524 V N 1.420 121.495 119.914 0.267 0.000 3.093 524 V HA 0.882 4.996 4.120 -0.010 0.000 0.320 524 V C -0.052 175.902 176.094 -0.233 0.000 1.093 524 V CA -0.717 61.647 62.300 0.107 0.000 1.016 524 V CB 1.364 33.204 31.823 0.029 0.000 1.096 524 V HN 0.944 nan 8.190 nan 0.000 0.452 525 C N 0.552 119.635 119.300 -0.362 0.000 3.259 525 C HA 0.632 5.086 4.460 -0.010 0.000 0.344 525 C C -0.625 174.162 174.990 -0.337 0.000 1.401 525 C CA -0.649 57.998 59.018 -0.618 0.000 1.219 525 C CB 0.813 27.691 27.740 -1.438 0.000 1.521 525 C HN 1.073 nan 8.230 nan 0.000 0.455 526 Q N 1.522 121.105 119.800 -0.363 0.000 2.300 526 Q HA 0.261 4.595 4.340 -0.010 0.000 0.280 526 Q C -0.098 175.694 176.000 -0.347 0.000 1.033 526 Q CA 0.951 56.513 55.803 -0.401 0.000 0.903 526 Q CB 0.376 28.672 28.738 -0.736 0.000 1.195 526 Q HN 0.697 nan 8.270 nan 0.000 0.386 527 D N 2.633 122.956 120.400 -0.129 0.000 2.498 527 D HA -0.028 4.606 4.640 -0.010 0.000 0.229 527 D C -0.427 176.006 176.300 0.222 0.000 1.188 527 D CA 0.386 54.417 54.000 0.051 0.000 1.028 527 D CB -0.151 40.697 40.800 0.079 0.000 1.087 527 D HN 0.624 nan 8.370 nan 0.000 0.510 528 H N 2.774 121.964 119.070 0.200 0.000 2.486 528 H HA 0.162 4.712 4.556 -0.010 0.000 0.284 528 H C 1.727 177.268 175.328 0.355 0.000 1.103 528 H CA -0.368 55.820 56.048 0.232 0.000 1.089 528 H CB 0.919 30.850 29.762 0.283 0.000 1.603 528 H HN 0.267 nan 8.280 nan 0.000 0.557 529 L N 0.421 121.904 121.223 0.434 0.000 2.013 529 L HA -0.220 4.114 4.340 -0.010 0.000 0.212 529 L C 2.507 179.557 176.870 0.300 0.000 1.073 529 L CA 1.430 56.532 54.840 0.437 0.000 0.753 529 L CB -0.196 42.068 42.059 0.342 0.000 0.890 529 L HN 0.323 nan 8.230 nan 0.000 0.432 530 E N 0.237 120.561 120.200 0.207 0.000 2.106 530 E HA -0.230 4.114 4.350 -0.010 0.000 0.192 530 E C 1.907 178.528 176.600 0.036 0.000 0.984 530 E CA 1.103 57.572 56.400 0.114 0.000 0.806 530 E CB -0.300 29.456 29.700 0.092 0.000 0.750 530 E HN 0.362 nan 8.360 nan 0.000 0.458 531 F N -0.749 119.133 119.950 -0.113 0.000 2.095 531 F HA -0.148 4.373 4.527 -0.010 0.000 0.298 531 F C 1.696 177.322 175.800 -0.290 0.000 1.104 531 F CA 1.799 59.616 58.000 -0.306 0.000 1.232 531 F CB -0.734 37.923 39.000 -0.572 0.000 0.987 531 F HN 0.087 nan 8.300 nan 0.000 0.475 532 W N 0.876 121.897 121.300 -0.465 0.000 2.388 532 W HA -0.075 4.580 4.660 -0.009 0.000 0.294 532 W C 2.634 178.749 176.519 -0.673 0.000 1.212 532 W CA 1.127 58.085 57.345 -0.645 0.000 1.271 532 W CB -0.545 28.627 29.460 -0.480 0.000 1.126 532 W HN 0.125 nan 8.180 nan 0.000 0.535 533 E N 0.758 120.700 120.200 -0.431 0.000 2.058 533 E HA -0.256 4.088 4.350 -0.010 0.000 0.194 533 E C 2.293 178.872 176.600 -0.035 0.000 0.997 533 E CA 2.127 58.395 56.400 -0.221 0.000 0.801 533 E CB -0.229 29.499 29.700 0.046 0.000 0.746 533 E HN 0.223 nan 8.360 nan 0.000 0.450 534 S N -0.165 115.486 115.700 -0.081 0.000 2.382 534 S HA -0.129 4.335 4.470 -0.010 0.000 0.228 534 S C 2.131 176.755 174.600 0.041 0.000 1.027 534 S CA 1.254 59.447 58.200 -0.012 0.000 0.991 534 S CB -0.593 62.559 63.200 -0.080 0.000 0.823 534 S HN 0.156 nan 8.310 nan 0.000 0.469 535 V N 0.988 120.804 119.914 -0.163 0.000 2.261 535 V HA -0.121 3.993 4.120 -0.010 0.000 0.246 535 V C 2.294 178.385 176.094 -0.005 0.000 1.047 535 V CA 2.015 64.251 62.300 -0.106 0.000 1.015 535 V CB -1.051 30.562 31.823 -0.349 0.000 0.642 535 V HN 0.473 nan 8.190 nan 0.000 0.446 536 F N 0.419 120.373 119.950 0.008 0.000 2.325 536 F HA -0.105 4.416 4.527 -0.010 0.000 0.299 536 F C 2.528 178.337 175.800 0.015 0.000 1.090 536 F CA 1.531 59.544 58.000 0.023 0.000 1.392 536 F CB -1.077 37.916 39.000 -0.011 0.000 1.053 536 F HN 0.072 nan 8.300 nan 0.000 0.521 537 T N -0.871 113.796 114.554 0.187 0.000 2.881 537 T HA -0.123 4.222 4.350 -0.010 0.000 0.270 537 T C 2.277 176.996 174.700 0.032 0.000 1.068 537 T CA 1.355 63.528 62.100 0.122 0.000 1.131 537 T CB -0.701 68.243 68.868 0.128 0.000 0.871 537 T HN 0.446 nan 8.240 nan 0.000 0.479 538 G N 0.812 109.600 108.800 -0.019 0.000 2.623 538 G HA2 0.151 4.105 3.960 -0.010 0.000 0.214 538 G HA3 0.151 4.105 3.960 -0.010 0.000 0.214 538 G C 0.564 175.318 174.900 -0.244 0.000 1.138 538 G CA -0.201 44.676 45.100 -0.371 0.000 0.794 538 G HN 0.451 nan 8.290 nan 0.000 0.535 539 L N 3.285 124.375 121.223 -0.223 0.000 2.384 539 L HA 0.262 4.596 4.340 -0.010 0.000 0.258 539 L C 0.753 177.540 176.870 -0.138 0.000 1.266 539 L CA -0.483 53.993 54.840 -0.607 0.000 1.162 539 L CB -0.451 41.090 42.059 -0.863 0.000 1.375 539 L HN 0.089 nan 8.230 nan 0.000 0.420 540 T N -3.057 111.609 114.554 0.186 0.000 2.944 540 T HA 0.363 4.707 4.350 -0.010 0.000 0.284 540 T C 0.357 175.392 174.700 0.558 0.000 1.010 540 T CA -0.533 61.772 62.100 0.343 0.000 1.025 540 T CB 0.993 70.051 68.868 0.316 0.000 1.079 540 T HN 0.627 nan 8.240 nan 0.000 0.516 541 H N -1.386 117.828 119.070 0.239 0.000 2.756 541 H HA -0.125 4.425 4.556 -0.010 0.000 0.315 541 H C 0.176 175.592 175.328 0.147 0.000 1.210 541 H CA 0.563 56.708 56.048 0.161 0.000 1.150 541 H CB -2.015 27.805 29.762 0.097 0.000 1.463 541 H HN 0.781 nan 8.280 nan 0.000 0.427 542 I N 0.406 121.148 120.570 0.287 0.000 2.836 542 I HA -0.022 4.142 4.170 -0.010 0.000 0.285 542 I C 0.841 176.985 176.117 0.046 0.000 1.174 542 I CA 0.078 61.470 61.300 0.153 0.000 1.405 542 I CB 0.537 38.612 38.000 0.125 0.000 1.385 542 I HN 0.379 nan 8.210 nan 0.000 0.594 543 D N 4.955 125.344 120.400 -0.019 0.000 2.336 543 D HA 0.289 4.923 4.640 -0.010 0.000 0.249 543 D C 0.887 177.145 176.300 -0.070 0.000 1.213 543 D CA 0.346 54.276 54.000 -0.115 0.000 0.870 543 D CB 1.478 42.052 40.800 -0.376 0.000 1.076 543 D HN 0.607 nan 8.370 nan 0.000 0.483 544 A N 3.886 126.678 122.820 -0.046 0.000 1.892 544 A HA -0.278 4.036 4.320 -0.010 0.000 0.218 544 A C 1.952 179.542 177.584 0.011 0.000 1.188 544 A CA 1.892 53.925 52.037 -0.007 0.000 0.631 544 A CB -0.946 18.055 19.000 0.002 0.000 0.822 544 A HN 0.878 nan 8.150 nan 0.000 0.447 545 H N -1.139 117.850 119.070 -0.135 0.000 2.352 545 H HA -0.123 4.428 4.556 -0.010 0.000 0.299 545 H C 1.663 177.024 175.328 0.054 0.000 1.097 545 H CA 2.075 58.067 56.048 -0.093 0.000 1.311 545 H CB -0.455 29.194 29.762 -0.189 0.000 1.377 545 H HN 0.567 nan 8.280 nan 0.000 0.504 546 F N -0.705 119.201 119.950 -0.074 0.000 2.186 546 F HA -0.145 4.376 4.527 -0.010 0.000 0.299 546 F C 2.619 178.340 175.800 -0.132 0.000 1.090 546 F CA 0.261 58.186 58.000 -0.125 0.000 1.307 546 F CB -0.054 38.916 39.000 -0.050 0.000 1.019 546 F HN 0.179 nan 8.300 nan 0.000 0.489 547 L N 0.210 121.479 121.223 0.075 0.000 2.027 547 L HA -0.223 4.111 4.340 -0.010 0.000 0.206 547 L C 2.708 179.520 176.870 -0.095 0.000 1.074 547 L CA 1.747 56.569 54.840 -0.030 0.000 0.745 547 L CB -0.463 41.571 42.059 -0.042 0.000 0.898 547 L HN 0.182 nan 8.230 nan 0.000 0.433 548 S N -1.509 114.142 115.700 -0.083 0.000 2.469 548 S HA -0.228 4.236 4.470 -0.010 0.000 0.238 548 S C 1.684 176.228 174.600 -0.093 0.000 0.998 548 S CA 0.954 59.096 58.200 -0.097 0.000 0.957 548 S CB -0.208 62.965 63.200 -0.045 0.000 0.764 548 S HN 0.553 nan 8.310 nan 0.000 0.514 549 Q N 0.810 120.548 119.800 -0.103 0.000 2.250 549 Q HA 0.001 4.335 4.340 -0.010 0.000 0.200 549 Q C 2.441 178.402 176.000 -0.065 0.000 0.941 549 Q CA 1.443 57.192 55.803 -0.090 0.000 0.872 549 Q CB -0.162 28.505 28.738 -0.118 0.000 0.965 549 Q HN 0.900 nan 8.270 nan 0.000 0.480 550 T N -1.007 113.505 114.554 -0.070 0.000 2.896 550 T HA -0.026 4.318 4.350 -0.010 0.000 0.263 550 T C 1.649 176.317 174.700 -0.053 0.000 1.050 550 T CA 0.663 62.723 62.100 -0.068 0.000 1.140 550 T CB -0.027 68.804 68.868 -0.063 0.000 0.877 550 T HN 0.071 nan 8.240 nan 0.000 0.457 551 K N 1.042 121.373 120.400 -0.116 0.000 2.057 551 K HA -0.125 4.189 4.320 -0.010 0.000 0.206 551 K C 2.642 179.291 176.600 0.080 0.000 1.050 551 K CA 1.500 57.717 56.287 -0.117 0.000 0.935 551 K CB -0.262 31.909 32.500 -0.548 0.000 0.715 551 K HN 0.509 nan 8.250 nan 0.000 0.439 552 Q N 0.932 120.747 119.800 0.025 0.000 2.096 552 Q HA -0.150 4.184 4.340 -0.010 0.000 0.204 552 Q C 1.902 177.934 176.000 0.053 0.000 0.982 552 Q CA 1.650 57.488 55.803 0.059 0.000 0.850 552 Q CB -0.142 28.610 28.738 0.024 0.000 0.901 552 Q HN 0.322 nan 8.270 nan 0.000 0.422 553 A N 0.065 122.898 122.820 0.021 0.000 2.172 553 A HA 0.109 4.423 4.320 -0.010 0.000 0.216 553 A C 1.492 179.090 177.584 0.025 0.000 1.154 553 A CA 1.007 53.048 52.037 0.007 0.000 0.701 553 A CB -0.917 18.066 19.000 -0.029 0.000 0.789 553 A HN 0.741 nan 8.150 nan 0.000 0.465 554 G N 0.046 108.889 108.800 0.072 0.000 2.272 554 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.280 554 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.280 554 G C -0.312 174.622 174.900 0.057 0.000 1.067 554 G CA 0.262 45.419 45.100 0.095 0.000 0.902 554 G HN 0.523 nan 8.290 nan 0.000 0.500 555 D N -0.669 119.760 120.400 0.049 0.000 2.371 555 D HA 0.122 4.756 4.640 -0.010 0.000 0.242 555 D C 1.528 177.852 176.300 0.039 0.000 1.218 555 D CA -0.495 53.519 54.000 0.024 0.000 0.945 555 D CB 0.436 41.235 40.800 -0.002 0.000 1.137 555 D HN 0.133 nan 8.370 nan 0.000 0.464 556 N N -0.045 118.672 118.700 0.028 0.000 2.207 556 N HA -0.073 4.661 4.740 -0.010 0.000 0.182 556 N C 0.135 175.453 175.510 -0.320 0.000 1.020 556 N CA 0.859 53.839 53.050 -0.116 0.000 0.858 556 N CB 0.180 38.651 38.487 -0.026 0.000 0.991 556 N HN 0.290 nan 8.380 nan 0.000 0.427 557 F N 1.150 121.136 119.950 0.059 0.000 2.449 557 F HA 0.345 4.866 4.527 -0.010 0.000 0.329 557 F C -1.576 174.281 175.800 0.096 0.000 1.245 557 F CA -1.992 56.066 58.000 0.097 0.000 1.193 557 F CB 1.489 40.539 39.000 0.084 0.000 1.425 557 F HN -0.083 nan 8.300 nan 0.000 0.544 558 P HA -0.287 nan 4.420 nan 0.000 0.215 558 P C 1.663 179.047 177.300 0.140 0.000 1.157 558 P CA 1.764 64.921 63.100 0.095 0.000 0.874 558 P CB 0.191 31.884 31.700 -0.011 0.000 0.790 559 Y N 0.870 121.244 120.300 0.123 0.000 2.114 559 Y HA -0.180 4.364 4.550 -0.010 0.000 0.284 559 Y C 2.667 178.744 175.900 0.295 0.000 1.143 559 Y CA 1.603 59.823 58.100 0.200 0.000 1.135 559 Y CB -1.153 37.457 38.460 0.251 0.000 0.980 559 Y HN -0.259 nan 8.280 nan 0.000 0.499 560 L N -1.394 120.086 121.223 0.430 0.000 2.042 560 L HA -0.267 4.067 4.340 -0.010 0.000 0.210 560 L C 2.309 179.401 176.870 0.370 0.000 1.076 560 L CA 1.320 56.348 54.840 0.314 0.000 0.749 560 L CB -1.002 41.063 42.059 0.011 0.000 0.893 560 L HN 0.125 nan 8.230 nan 0.000 0.432 561 V N 0.261 120.324 119.914 0.249 0.000 2.261 561 V HA -0.310 3.804 4.120 -0.010 0.000 0.246 561 V C 2.793 179.009 176.094 0.203 0.000 1.047 561 V CA 1.954 64.355 62.300 0.169 0.000 1.015 561 V CB -0.939 30.827 31.823 -0.094 0.000 0.642 561 V HN 0.498 nan 8.190 nan 0.000 0.446 562 A N -1.484 121.397 122.820 0.101 0.000 1.972 562 A HA -0.268 4.046 4.320 -0.010 0.000 0.219 562 A C 2.140 179.783 177.584 0.098 0.000 1.169 562 A CA 2.057 54.136 52.037 0.069 0.000 0.635 562 A CB -0.718 18.287 19.000 0.008 0.000 0.810 562 A HN 0.629 nan 8.150 nan 0.000 0.446 563 Y N -0.099 120.193 120.300 -0.013 0.000 2.220 563 Y HA -0.168 4.376 4.550 -0.010 0.000 0.291 563 Y C 2.639 178.565 175.900 0.043 0.000 1.129 563 Y CA 2.110 60.208 58.100 -0.003 0.000 1.161 563 Y CB -0.289 38.175 38.460 0.007 0.000 0.997 563 Y HN 0.430 nan 8.280 nan 0.000 0.522 564 Q N 0.555 120.496 119.800 0.235 0.000 2.096 564 Q HA -0.193 4.142 4.340 -0.010 0.000 0.204 564 Q C 2.167 178.099 176.000 -0.113 0.000 0.982 564 Q CA 2.168 57.987 55.803 0.028 0.000 0.850 564 Q CB -0.637 28.217 28.738 0.194 0.000 0.901 564 Q HN 0.480 nan 8.270 nan 0.000 0.422 565 A N -0.950 121.864 122.820 -0.010 0.000 1.930 565 A HA -0.121 4.193 4.320 -0.010 0.000 0.217 565 A C 2.281 179.789 177.584 -0.126 0.000 1.175 565 A CA 1.746 53.666 52.037 -0.194 0.000 0.627 565 A CB -0.876 17.887 19.000 -0.395 0.000 0.815 565 A HN 0.488 nan 8.150 nan 0.000 0.443 566 T N -0.274 114.280 114.554 0.000 0.000 2.746 566 T HA -0.109 4.235 4.350 -0.010 0.000 0.267 566 T C 1.869 176.491 174.700 -0.129 0.000 1.039 566 T CA 1.604 63.739 62.100 0.058 0.000 1.142 566 T CB -0.362 68.398 68.868 -0.181 0.000 0.866 566 T HN 0.159 nan 8.240 nan 0.000 0.444 567 V N 0.820 120.555 119.914 -0.299 0.000 2.427 567 V HA -0.188 3.926 4.120 -0.010 0.000 0.248 567 V C 2.800 178.790 176.094 -0.173 0.000 1.051 567 V CA 1.267 63.399 62.300 -0.280 0.000 1.048 567 V CB -0.775 30.786 31.823 -0.437 0.000 0.666 567 V HN 0.605 nan 8.190 nan 0.000 0.456 568 C N 0.226 119.409 119.300 -0.194 0.000 2.462 568 C HA -0.064 4.390 4.460 -0.010 0.000 0.278 568 C C 3.128 178.070 174.990 -0.079 0.000 1.253 568 C CA 0.785 59.698 59.018 -0.175 0.000 1.713 568 C CB -1.314 26.262 27.740 -0.274 0.000 2.049 568 C HN 0.623 nan 8.230 nan 0.000 0.477 569 A N 0.377 123.192 122.820 -0.007 0.000 1.908 569 A HA -0.210 4.104 4.320 -0.010 0.000 0.218 569 A C 2.072 179.684 177.584 0.046 0.000 1.181 569 A CA 1.561 53.651 52.037 0.088 0.000 0.627 569 A CB -0.501 18.691 19.000 0.319 0.000 0.818 569 A HN 0.661 nan 8.150 nan 0.000 0.445 570 R N -1.014 119.501 120.500 0.024 0.000 2.319 570 R HA 0.270 4.604 4.340 -0.010 0.000 0.204 570 R C 1.110 177.416 176.300 0.010 0.000 0.954 570 R CA 0.570 56.675 56.100 0.008 0.000 1.066 570 R CB -0.044 30.252 30.300 -0.007 0.000 0.991 570 R HN 0.477 nan 8.270 nan 0.000 0.486 571 A N -0.665 122.157 122.820 0.004 0.000 2.551 571 A HA 0.103 4.417 4.320 -0.010 0.000 0.252 571 A C 0.515 178.094 177.584 -0.008 0.000 1.199 571 A CA -0.256 51.786 52.037 0.008 0.000 0.972 571 A CB 0.527 19.543 19.000 0.025 0.000 1.153 571 A HN 0.219 nan 8.150 nan 0.000 0.559 572 Q N -1.676 118.116 119.800 -0.014 0.000 2.480 572 Q HA -0.210 4.124 4.340 -0.010 0.000 0.265 572 Q C 0.069 176.039 176.000 -0.051 0.000 1.072 572 Q CA 0.938 56.725 55.803 -0.027 0.000 1.018 572 Q CB -1.987 26.749 28.738 -0.003 0.000 1.433 572 Q HN 1.207 nan 8.270 nan 0.000 0.513 573 A N 0.208 122.989 122.820 -0.065 0.000 2.330 573 A HA 0.884 5.198 4.320 -0.010 0.000 0.329 573 A C -2.559 174.937 177.584 -0.146 0.000 1.135 573 A CA -1.285 50.698 52.037 -0.090 0.000 0.817 573 A CB 1.257 20.202 19.000 -0.093 0.000 1.269 573 A HN 0.135 nan 8.150 nan 0.000 0.469 574 P HA 0.335 nan 4.420 nan 0.000 0.276 574 P C -2.744 174.250 177.300 -0.510 0.000 1.244 574 P CA -1.394 61.541 63.100 -0.275 0.000 0.801 574 P CB 0.670 32.279 31.700 -0.152 0.000 1.006 575 P HA 0.188 nan 4.420 nan 0.000 0.277 575 P C -2.024 174.644 177.300 -1.053 0.000 1.276 575 P CA -1.498 60.944 63.100 -1.096 0.000 0.788 575 P CB -0.736 30.159 31.700 -1.341 0.000 1.114 576 P HA -0.127 nan 4.420 nan 0.000 0.216 576 P C 0.758 177.755 177.300 -0.505 0.000 1.153 576 P CA 1.919 64.606 63.100 -0.690 0.000 0.858 576 P CB -0.023 31.348 31.700 -0.549 0.000 0.789 577 S N -4.007 111.341 115.700 -0.587 0.000 2.973 577 S HA 0.391 4.855 4.470 -0.010 0.000 0.317 577 S C -1.089 173.301 174.600 -0.349 0.000 1.196 577 S CA -0.775 57.261 58.200 -0.274 0.000 0.894 577 S CB 0.221 63.455 63.200 0.055 0.000 1.292 577 S HN 0.047 nan 8.310 nan 0.000 0.614 578 W N 1.658 123.047 121.300 0.148 0.000 2.300 578 W HA 0.306 4.960 4.660 -0.010 0.000 0.366 578 W C -0.500 176.109 176.519 0.151 0.000 0.913 578 W CA -0.485 56.950 57.345 0.149 0.000 2.200 578 W CB 0.302 29.802 29.460 0.066 0.000 1.182 578 W HN 0.811 nan 8.180 nan 0.000 0.586 579 D N -1.045 119.568 120.400 0.356 0.000 2.414 579 D HA -0.001 4.633 4.640 -0.010 0.000 0.251 579 D C 1.408 177.788 176.300 0.133 0.000 1.252 579 D CA -0.071 54.049 54.000 0.199 0.000 0.999 579 D CB 0.524 41.398 40.800 0.124 0.000 1.093 579 D HN 0.120 nan 8.370 nan 0.000 0.515 580 Q N -1.013 118.813 119.800 0.045 0.000 2.133 580 Q HA -0.296 4.038 4.340 -0.010 0.000 0.208 580 Q C 2.046 177.984 176.000 -0.104 0.000 0.991 580 Q CA 1.747 57.547 55.803 -0.005 0.000 0.867 580 Q CB -0.405 28.318 28.738 -0.025 0.000 0.911 580 Q HN 0.640 nan 8.270 nan 0.000 0.417 581 M N -0.349 119.098 119.600 -0.256 0.000 2.143 581 M HA -0.214 4.260 4.480 -0.010 0.000 0.258 581 M C 0.336 176.183 176.300 -0.754 0.000 1.071 581 M CA 1.839 56.779 55.300 -0.600 0.000 1.088 581 M CB 0.002 32.055 32.600 -0.913 0.000 1.360 581 M HN 0.249 nan 8.290 nan 0.000 0.404 582 W N 0.552 121.836 121.300 -0.025 0.000 3.067 582 W HA 0.247 4.901 4.660 -0.009 0.000 0.417 582 W C 1.550 178.086 176.519 0.028 0.000 1.029 582 W CA -0.480 56.821 57.345 -0.073 0.000 1.992 582 W CB -0.263 29.079 29.460 -0.197 0.000 1.122 582 W HN 0.243 nan 8.180 nan 0.000 0.681 583 K N 0.091 120.575 120.400 0.141 0.000 2.211 583 K HA -0.221 4.093 4.320 -0.010 0.000 0.204 583 K C 1.626 178.300 176.600 0.124 0.000 1.047 583 K CA 1.824 58.202 56.287 0.152 0.000 0.935 583 K CB -1.037 31.506 32.500 0.070 0.000 0.728 583 K HN 0.348 nan 8.250 nan 0.000 0.452 584 C N -0.184 119.145 119.300 0.048 0.000 2.430 584 C HA 0.158 4.612 4.460 -0.010 0.000 0.288 584 C C 1.989 176.999 174.990 0.033 0.000 1.448 584 C CA -0.200 58.822 59.018 0.007 0.000 1.784 584 C CB -1.222 26.444 27.740 -0.123 0.000 1.776 584 C HN 0.474 nan 8.230 nan 0.000 0.547 585 L N -0.411 120.875 121.223 0.104 0.000 2.672 585 L HA 0.280 4.614 4.340 -0.010 0.000 0.236 585 L C 2.485 179.576 176.870 0.369 0.000 1.092 585 L CA 0.116 55.064 54.840 0.180 0.000 0.887 585 L CB -0.275 41.833 42.059 0.081 0.000 1.168 585 L HN 0.171 nan 8.230 nan 0.000 0.502 586 I N 0.501 121.318 120.570 0.411 0.000 2.181 586 I HA -0.333 3.831 4.170 -0.010 0.000 0.247 586 I C 1.300 177.412 176.117 -0.009 0.000 1.081 586 I CA 1.547 62.919 61.300 0.120 0.000 1.340 586 I CB -0.322 37.707 38.000 0.048 0.000 1.036 586 I HN 0.245 nan 8.210 nan 0.000 0.417 587 R N 0.852 121.392 120.500 0.067 0.000 4.609 587 R HA 0.300 4.635 4.340 -0.010 0.000 0.235 587 R C 0.349 176.692 176.300 0.072 0.000 1.836 587 R CA 0.076 56.203 56.100 0.045 0.000 1.564 587 R CB 0.130 30.469 30.300 0.064 0.000 1.382 587 R HN 0.428 nan 8.270 nan 0.000 0.776 588 L N -0.998 120.268 121.223 0.072 0.000 4.114 588 L HA 0.067 4.401 4.340 -0.010 0.000 0.398 588 L C 1.277 178.178 176.870 0.052 0.000 1.159 588 L CA 0.027 54.916 54.840 0.081 0.000 1.399 588 L CB 0.340 42.478 42.059 0.131 0.000 1.605 588 L HN 0.113 nan 8.230 nan 0.000 0.629 589 K N 1.101 121.523 120.400 0.035 0.000 2.089 589 K HA -0.201 4.113 4.320 -0.010 0.000 0.210 589 K C -0.886 175.688 176.600 -0.044 0.000 1.048 589 K CA 1.665 57.961 56.287 0.016 0.000 0.926 589 K CB -1.053 31.382 32.500 -0.108 0.000 0.714 589 K HN 0.225 nan 8.250 nan 0.000 0.448 590 P HA -0.163 nan 4.420 nan 0.000 0.223 590 P C 0.841 178.130 177.300 -0.018 0.000 1.140 590 P CA 1.567 64.679 63.100 0.020 0.000 0.783 590 P CB -0.068 31.645 31.700 0.022 0.000 0.759 591 T N -6.507 107.966 114.554 -0.135 0.000 2.975 591 T HA 0.212 4.556 4.350 -0.010 0.000 0.261 591 T C 0.427 174.879 174.700 -0.413 0.000 0.984 591 T CA -0.154 61.837 62.100 -0.182 0.000 0.911 591 T CB -0.301 68.537 68.868 -0.050 0.000 1.127 591 T HN -0.079 nan 8.240 nan 0.000 0.514 592 L N 3.444 124.390 121.223 -0.462 0.000 2.260 592 L HA 0.547 4.881 4.340 -0.010 0.000 0.289 592 L C -0.215 176.329 176.870 -0.544 0.000 1.057 592 L CA -0.690 53.938 54.840 -0.352 0.000 0.811 592 L CB 0.368 42.385 42.059 -0.070 0.000 1.184 592 L HN 0.320 nan 8.230 nan 0.000 0.429 593 H N 1.845 120.932 119.070 0.029 0.000 2.977 593 H HA 0.683 5.233 4.556 -0.010 0.000 0.350 593 H C 0.295 175.620 175.328 -0.004 0.000 1.238 593 H CA -0.168 55.891 56.048 0.020 0.000 1.124 593 H CB 1.962 31.734 29.762 0.016 0.000 1.866 593 H HN 0.683 nan 8.280 nan 0.000 0.550 594 G N 0.689 109.569 108.800 0.133 0.000 2.681 594 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.220 594 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.220 594 G C -2.886 172.013 174.900 -0.001 0.000 1.353 594 G CA -1.017 44.112 45.100 0.048 0.000 0.872 594 G HN 0.497 nan 8.290 nan 0.000 0.557 595 P HA 0.448 nan 4.420 nan 0.000 0.276 595 P C -0.003 177.240 177.300 -0.094 0.000 1.244 595 P CA -0.049 63.017 63.100 -0.057 0.000 0.801 595 P CB 0.830 32.502 31.700 -0.046 0.000 1.006 596 T N 3.285 117.753 114.554 -0.144 0.000 2.771 596 T HA 0.296 4.640 4.350 -0.010 0.000 0.291 596 T C -2.256 172.330 174.700 -0.191 0.000 0.954 596 T CA -1.173 60.800 62.100 -0.213 0.000 1.045 596 T CB 0.235 68.918 68.868 -0.308 0.000 0.917 596 T HN 0.200 nan 8.240 nan 0.000 0.484 597 P HA 0.185 nan 4.420 nan 0.000 0.244 597 P C -0.395 176.738 177.300 -0.278 0.000 1.769 597 P CA -0.573 62.422 63.100 -0.176 0.000 1.102 597 P CB -0.172 31.428 31.700 -0.167 0.000 1.937 598 L N 2.758 123.833 121.223 -0.246 0.000 2.562 598 L HA -0.013 4.321 4.340 -0.010 0.000 0.271 598 L C 0.904 177.569 176.870 -0.343 0.000 1.167 598 L CA 0.795 55.460 54.840 -0.292 0.000 0.917 598 L CB -0.239 41.692 42.059 -0.212 0.000 1.187 598 L HN 0.300 nan 8.230 nan 0.000 0.482 599 L N 5.894 126.780 121.223 -0.562 0.000 2.357 599 L HA 0.165 4.499 4.340 -0.010 0.000 0.211 599 L C -0.532 175.904 176.870 -0.724 0.000 1.075 599 L CA -0.078 54.323 54.840 -0.731 0.000 0.830 599 L CB -0.217 41.144 42.059 -1.164 0.000 0.996 599 L HN 0.695 nan 8.230 nan 0.000 0.467 600 Y N -2.817 117.321 120.300 -0.271 0.000 2.852 600 Y HA 0.452 4.996 4.550 -0.010 0.000 0.350 600 Y C -0.958 174.767 175.900 -0.292 0.000 1.272 600 Y CA -2.298 55.512 58.100 -0.483 0.000 1.086 600 Y CB 0.441 38.309 38.460 -0.985 0.000 1.408 600 Y HN -0.223 nan 8.280 nan 0.000 0.447 601 R N 1.552 122.033 120.500 -0.031 0.000 2.275 601 R HA 0.534 4.868 4.340 -0.010 0.000 0.326 601 R C -0.286 176.052 176.300 0.064 0.000 0.973 601 R CA -0.446 55.679 56.100 0.042 0.000 0.854 601 R CB 1.233 31.540 30.300 0.010 0.000 1.156 601 R HN 0.802 nan 8.270 nan 0.000 0.487 602 L N 0.564 121.873 121.223 0.144 0.000 2.463 602 L HA 0.269 4.603 4.340 -0.010 0.000 0.219 602 L C 1.149 178.076 176.870 0.095 0.000 1.088 602 L CA 0.356 55.249 54.840 0.089 0.000 0.849 602 L CB 0.257 42.393 42.059 0.128 0.000 1.012 602 L HN 0.709 nan 8.230 nan 0.000 0.468 603 G N -0.761 108.124 108.800 0.141 0.000 2.753 603 G HA2 0.622 4.576 3.960 -0.010 0.000 0.303 603 G HA3 0.622 4.576 3.960 -0.010 0.000 0.303 603 G C -1.579 173.388 174.900 0.111 0.000 1.242 603 G CA 0.023 45.193 45.100 0.116 0.000 0.810 603 G HN -0.011 nan 8.290 nan 0.000 0.515 604 A N -0.706 122.175 122.820 0.103 0.000 2.388 604 A HA 0.595 4.910 4.320 -0.010 0.000 0.257 604 A C -0.239 177.384 177.584 0.065 0.000 1.095 604 A CA -0.193 51.888 52.037 0.073 0.000 0.791 604 A CB 0.720 19.758 19.000 0.063 0.000 1.029 604 A HN 1.103 nan 8.150 nan 0.000 0.489 605 V N 3.326 123.251 119.914 0.019 0.000 2.347 605 V HA 0.241 4.355 4.120 -0.010 0.000 0.280 605 V C 0.502 176.576 176.094 -0.033 0.000 1.021 605 V CA -0.105 62.176 62.300 -0.032 0.000 0.847 605 V CB 0.781 32.571 31.823 -0.054 0.000 0.990 605 V HN 1.091 nan 8.190 nan 0.000 0.444 606 Q N 2.617 122.387 119.800 -0.051 0.000 2.280 606 Q HA 0.209 4.543 4.340 -0.010 0.000 0.244 606 Q C 0.767 176.742 176.000 -0.043 0.000 0.847 606 Q CA -0.056 55.732 55.803 -0.026 0.000 0.945 606 Q CB 0.909 29.655 28.738 0.013 0.000 1.115 606 Q HN 0.814 nan 8.270 nan 0.000 0.513 607 N N 0.959 119.600 118.700 -0.099 0.000 2.448 607 N HA 0.084 4.819 4.740 -0.010 0.000 0.274 607 N C -0.679 174.780 175.510 -0.085 0.000 1.239 607 N CA -0.271 52.721 53.050 -0.097 0.000 0.982 607 N CB 1.048 39.428 38.487 -0.179 0.000 1.199 607 N HN -0.024 nan 8.380 nan 0.000 0.576 608 E N 0.006 120.164 120.200 -0.069 0.000 2.390 608 E HA 0.212 4.556 4.350 -0.010 0.000 0.261 608 E C -0.887 175.662 176.600 -0.086 0.000 1.076 608 E CA -0.336 56.029 56.400 -0.059 0.000 0.905 608 E CB 1.433 31.110 29.700 -0.038 0.000 0.984 608 E HN 0.177 nan 8.360 nan 0.000 0.427 609 V N 1.827 121.696 119.914 -0.075 0.000 2.823 609 V HA 0.369 4.483 4.120 -0.010 0.000 0.312 609 V C -0.286 175.768 176.094 -0.066 0.000 1.072 609 V CA -0.611 61.636 62.300 -0.088 0.000 0.937 609 V CB 2.446 34.214 31.823 -0.092 0.000 1.013 609 V HN 0.677 nan 8.190 nan 0.000 0.430 610 T N 1.621 116.133 114.554 -0.071 0.000 2.861 610 T HA 0.455 4.799 4.350 -0.010 0.000 0.287 610 T C 0.349 175.022 174.700 -0.045 0.000 1.003 610 T CA -0.084 61.989 62.100 -0.046 0.000 0.977 610 T CB 1.564 70.413 68.868 -0.031 0.000 0.996 610 T HN 0.922 nan 8.240 nan 0.000 0.448 611 T N -2.103 112.434 114.554 -0.028 0.000 3.252 611 T HA 0.118 4.462 4.350 -0.010 0.000 0.286 611 T C 1.465 176.169 174.700 0.006 0.000 1.013 611 T CA -0.026 62.061 62.100 -0.022 0.000 0.914 611 T CB -0.308 68.545 68.868 -0.026 0.000 1.131 611 T HN 0.618 nan 8.240 nan 0.000 0.529 612 T N -1.944 112.619 114.554 0.015 0.000 3.086 612 T HA 0.130 4.474 4.350 -0.010 0.000 0.250 612 T C 0.688 175.409 174.700 0.035 0.000 1.074 612 T CA -0.311 61.799 62.100 0.016 0.000 0.988 612 T CB -0.470 68.394 68.868 -0.006 0.000 0.988 612 T HN 0.519 nan 8.240 nan 0.000 0.530 613 H N 2.855 121.905 119.070 -0.035 0.000 2.897 613 H HA 0.149 4.699 4.556 -0.010 0.000 0.347 613 H C -1.791 173.535 175.328 -0.003 0.000 1.068 613 H CA -1.557 54.474 56.048 -0.029 0.000 1.426 613 H CB 1.559 31.291 29.762 -0.051 0.000 1.410 613 H HN -0.025 nan 8.280 nan 0.000 0.597 614 P HA -0.215 nan 4.420 nan 0.000 0.216 614 P C 1.776 179.239 177.300 0.270 0.000 1.154 614 P CA 1.066 64.242 63.100 0.126 0.000 0.865 614 P CB 0.316 32.019 31.700 0.005 0.000 0.789 615 I N -0.875 119.961 120.570 0.445 0.000 2.179 615 I HA -0.196 3.968 4.170 -0.010 0.000 0.242 615 I C 1.991 178.226 176.117 0.196 0.000 1.088 615 I CA 1.987 63.443 61.300 0.259 0.000 1.357 615 I CB -2.006 36.076 38.000 0.136 0.000 1.051 615 I HN 0.043 nan 8.210 nan 0.000 0.409 616 T N 1.410 116.033 114.554 0.114 0.000 2.720 616 T HA -0.196 4.148 4.350 -0.010 0.000 0.268 616 T C 1.899 176.651 174.700 0.086 0.000 1.037 616 T CA 1.432 63.559 62.100 0.044 0.000 1.144 616 T CB -0.186 68.682 68.868 0.001 0.000 0.864 616 T HN 0.379 nan 8.240 nan 0.000 0.444 617 K N 0.186 120.654 120.400 0.114 0.000 2.026 617 K HA -0.123 4.191 4.320 -0.010 0.000 0.208 617 K C 2.142 178.807 176.600 0.108 0.000 1.048 617 K CA 1.430 57.773 56.287 0.092 0.000 0.929 617 K CB -0.452 32.101 32.500 0.088 0.000 0.713 617 K HN 0.338 nan 8.250 nan 0.000 0.439 618 Y N 2.190 122.519 120.300 0.047 0.000 2.081 618 Y HA -0.256 4.288 4.550 -0.010 0.000 0.280 618 Y C 1.920 177.845 175.900 0.042 0.000 1.163 618 Y CA 1.523 59.648 58.100 0.042 0.000 1.135 618 Y CB -0.330 38.159 38.460 0.049 0.000 0.970 618 Y HN -0.057 nan 8.280 nan 0.000 0.498 619 I N -0.285 120.310 120.570 0.042 0.000 2.264 619 I HA -0.384 3.781 4.170 -0.010 0.000 0.248 619 I C 2.444 178.558 176.117 -0.004 0.000 1.111 619 I CA 1.761 63.059 61.300 -0.003 0.000 1.382 619 I CB -0.448 37.663 38.000 0.186 0.000 1.060 619 I HN 0.358 nan 8.210 nan 0.000 0.418 620 M N 0.344 119.951 119.600 0.011 0.000 2.117 620 M HA -0.178 4.296 4.480 -0.010 0.000 0.262 620 M C 2.521 178.793 176.300 -0.048 0.000 1.065 620 M CA 2.009 57.313 55.300 0.007 0.000 1.114 620 M CB -0.431 32.175 32.600 0.011 0.000 1.361 620 M HN 0.303 nan 8.290 nan 0.000 0.408 621 A N -0.779 121.983 122.820 -0.097 0.000 2.015 621 A HA -0.156 4.158 4.320 -0.010 0.000 0.219 621 A C 2.195 179.685 177.584 -0.158 0.000 1.163 621 A CA 1.407 53.371 52.037 -0.122 0.000 0.646 621 A CB -1.140 17.784 19.000 -0.128 0.000 0.806 621 A HN 0.619 nan 8.150 nan 0.000 0.448 622 C N -1.092 118.077 119.300 -0.217 0.000 2.432 622 C HA 0.005 4.459 4.460 -0.010 0.000 0.280 622 C C 2.789 177.795 174.990 0.027 0.000 1.353 622 C CA 1.164 60.095 59.018 -0.146 0.000 1.766 622 C CB -1.221 26.364 27.740 -0.257 0.000 1.924 622 C HN 0.647 nan 8.230 nan 0.000 0.509 623 M N 0.015 119.611 119.600 -0.008 0.000 2.171 623 M HA -0.069 4.405 4.480 -0.010 0.000 0.260 623 M C 2.428 178.590 176.300 -0.231 0.000 1.087 623 M CA 1.361 56.549 55.300 -0.186 0.000 1.154 623 M CB -0.592 31.934 32.600 -0.124 0.000 1.331 623 M HN 0.177 nan 8.290 nan 0.000 0.431 624 S N 0.536 116.152 115.700 -0.140 0.000 2.387 624 S HA 0.045 4.509 4.470 -0.010 0.000 0.230 624 S C 0.714 175.238 174.600 -0.127 0.000 1.035 624 S CA 1.066 59.192 58.200 -0.123 0.000 1.014 624 S CB -0.267 62.886 63.200 -0.079 0.000 0.836 624 S HN 0.578 nan 8.310 nan 0.000 0.466 625 A N 0.000 122.748 122.820 -0.119 0.000 2.254 625 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 625 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 625 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 625 A HN 0.000 nan 8.150 nan 0.000 0.486