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_B 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 0.000 174.543 174.600 -0.095 0.000 1.055 189 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 189 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 190 P HA 0.389 nan 4.420 nan 0.000 0.272 190 P C -2.721 174.534 177.300 -0.075 0.000 1.254 190 P CA -1.050 61.927 63.100 -0.205 0.000 0.795 190 P CB -0.324 31.048 31.700 -0.547 0.000 1.022 191 P HA 0.104 nan 4.420 nan 0.000 0.256 191 P C -0.429 176.954 177.300 0.137 0.000 1.189 191 P CA 0.369 63.509 63.100 0.066 0.000 0.808 191 P CB -0.304 31.433 31.700 0.060 0.000 0.793 192 A N 3.866 126.728 122.820 0.071 0.000 2.577 192 A HA 0.081 4.400 4.320 -0.002 0.000 0.233 192 A C 0.223 177.813 177.584 0.011 0.000 1.076 192 A CA -0.012 52.072 52.037 0.078 0.000 0.767 192 A CB 0.080 19.103 19.000 0.039 0.000 1.017 192 A HN 0.381 nan 8.150 nan 0.000 0.511 193 V N 4.804 124.703 119.914 -0.025 0.000 2.348 193 V HA 0.316 4.435 4.120 -0.002 0.000 0.270 193 V C -1.465 174.568 176.094 -0.102 0.000 1.037 193 V CA -0.970 61.215 62.300 -0.192 0.000 0.872 193 V CB 0.615 32.138 31.823 -0.499 0.000 1.002 193 V HN 0.938 nan 8.190 nan 0.000 0.464 194 P HA 0.253 nan 4.420 nan 0.000 0.274 194 P C 0.131 177.406 177.300 -0.041 0.000 1.256 194 P CA -0.423 62.638 63.100 -0.065 0.000 0.795 194 P CB 1.423 33.072 31.700 -0.085 0.000 1.038 195 Q N -0.215 119.579 119.800 -0.010 0.000 2.050 195 Q HA -0.038 4.300 4.340 -0.002 0.000 0.202 195 Q C 1.181 177.189 176.000 0.013 0.000 0.980 195 Q CA 1.707 57.516 55.803 0.010 0.000 0.840 195 Q CB -0.705 28.043 28.738 0.016 0.000 0.898 195 Q HN 0.756 nan 8.270 nan 0.000 0.424 196 T N -3.455 111.107 114.554 0.014 0.000 2.949 196 T HA 0.440 4.789 4.350 -0.002 0.000 0.287 196 T C -0.245 174.490 174.700 0.059 0.000 1.034 196 T CA -1.014 61.116 62.100 0.050 0.000 1.018 196 T CB 0.745 69.648 68.868 0.059 0.000 1.135 196 T HN 0.071 nan 8.240 nan 0.000 0.532 197 F N 1.725 121.650 119.950 -0.042 0.000 2.623 197 F HA 0.238 4.764 4.527 -0.002 0.000 0.381 197 F C 0.511 176.279 175.800 -0.053 0.000 1.081 197 F CA 0.844 58.813 58.000 -0.053 0.000 1.293 197 F CB 0.077 39.053 39.000 -0.041 0.000 1.006 197 F HN 0.673 nan 8.300 nan 0.000 0.578 198 Q N 3.129 122.371 119.800 -0.931 0.000 2.522 198 Q HA 0.526 4.864 4.340 -0.002 0.000 0.285 198 Q C -1.745 173.734 176.000 -0.868 0.000 0.982 198 Q CA -1.094 54.303 55.803 -0.676 0.000 0.805 198 Q CB 2.629 31.171 28.738 -0.327 0.000 1.457 198 Q HN 0.434 nan 8.270 nan 0.000 0.394 199 V N 0.955 120.558 119.914 -0.518 0.000 2.417 199 V HA 0.851 4.970 4.120 -0.002 0.000 0.291 199 V C -0.711 175.202 176.094 -0.302 0.000 1.024 199 V CA -0.458 61.594 62.300 -0.413 0.000 0.861 199 V CB 1.342 33.006 31.823 -0.265 0.000 0.985 199 V HN 0.808 nan 8.190 nan 0.000 0.436 200 A N 3.892 126.517 122.820 -0.324 0.000 2.401 200 A HA 0.808 5.127 4.320 -0.002 0.000 0.310 200 A C -0.769 176.608 177.584 -0.345 0.000 1.075 200 A CA -0.642 51.252 52.037 -0.239 0.000 0.746 200 A CB 1.176 20.080 19.000 -0.160 0.000 1.277 200 A HN 0.878 nan 8.150 nan 0.000 0.425 201 H N 0.934 119.918 119.070 -0.144 0.000 2.457 201 H HA 0.518 5.073 4.556 -0.002 0.000 0.335 201 H C -1.459 173.725 175.328 -0.240 0.000 1.115 201 H CA -0.428 55.511 56.048 -0.182 0.000 1.219 201 H CB 1.996 31.597 29.762 -0.269 0.000 1.471 201 H HN 0.427 nan 8.280 nan 0.000 0.491 202 L N 4.292 125.488 121.223 -0.046 0.000 2.377 202 L HA 0.249 4.588 4.340 -0.002 0.000 0.270 202 L C -1.046 175.922 176.870 0.162 0.000 0.991 202 L CA -0.360 54.473 54.840 -0.012 0.000 0.851 202 L CB 0.507 42.581 42.059 0.025 0.000 1.218 202 L HN 0.628 nan 8.230 nan 0.000 0.420 203 H N 4.542 123.639 119.070 0.045 0.000 2.587 203 H HA 0.871 5.426 4.556 -0.002 0.000 0.325 203 H C -0.602 174.735 175.328 0.016 0.000 1.012 203 H CA -0.758 55.311 56.048 0.035 0.000 1.213 203 H CB 1.632 31.409 29.762 0.025 0.000 1.431 203 H HN 0.805 nan 8.280 nan 0.000 0.492 204 A N 4.538 127.439 122.820 0.135 0.000 2.572 204 A HA 0.512 4.831 4.320 -0.002 0.000 0.295 204 A C -2.929 174.684 177.584 0.048 0.000 1.072 204 A CA -1.844 50.233 52.037 0.067 0.000 0.691 204 A CB 1.312 20.344 19.000 0.053 0.000 1.291 204 A HN 0.379 nan 8.150 nan 0.000 0.404 205 P HA 0.174 nan 4.420 nan 0.000 0.269 205 P C 0.347 177.706 177.300 0.098 0.000 1.217 205 P CA 0.312 63.421 63.100 0.015 0.000 0.783 205 P CB 0.248 31.877 31.700 -0.118 0.000 0.898 206 T N -1.504 113.147 114.554 0.162 0.000 2.934 206 T HA 0.313 4.662 4.350 -0.002 0.000 0.306 206 T C 1.182 175.989 174.700 0.179 0.000 1.042 206 T CA 0.211 62.399 62.100 0.146 0.000 1.145 206 T CB -0.481 68.444 68.868 0.095 0.000 0.982 206 T HN 0.889 nan 8.240 nan 0.000 0.544 207 G N 2.152 111.016 108.800 0.107 0.000 2.153 207 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.252 207 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.252 207 G C 1.001 175.954 174.900 0.089 0.000 0.994 207 G CA 0.447 45.594 45.100 0.079 0.000 0.698 207 G HN 0.815 nan 8.290 nan 0.000 0.521 208 S N -0.871 114.882 115.700 0.089 0.000 2.357 208 S HA 0.353 4.821 4.470 -0.002 0.000 0.221 208 S C 2.030 176.668 174.600 0.063 0.000 1.031 208 S CA 1.852 60.092 58.200 0.066 0.000 0.982 208 S CB -0.059 63.171 63.200 0.050 0.000 0.853 208 S HN 2.161 nan 8.310 nan 0.000 0.458 209 G N 0.617 109.457 108.800 0.067 0.000 2.207 209 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.193 209 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.193 209 G C 0.462 175.386 174.900 0.040 0.000 1.050 209 G CA 0.010 45.152 45.100 0.070 0.000 0.780 209 G HN 0.373 nan 8.290 nan 0.000 0.504 210 K N 0.419 120.846 120.400 0.046 0.000 2.148 210 K HA 0.038 4.357 4.320 -0.002 0.000 0.204 210 K C 2.250 178.855 176.600 0.009 0.000 1.050 210 K CA 1.597 57.902 56.287 0.030 0.000 0.942 210 K CB -0.058 32.476 32.500 0.057 0.000 0.724 210 K HN 0.238 nan 8.250 nan 0.000 0.446 211 S N -0.029 115.681 115.700 0.017 0.000 2.501 211 S HA -0.026 4.443 4.470 -0.002 0.000 0.220 211 S C 1.787 176.329 174.600 -0.096 0.000 0.997 211 S CA 1.167 59.328 58.200 -0.066 0.000 0.919 211 S CB 0.233 63.387 63.200 -0.077 0.000 0.778 211 S HN 0.531 nan 8.310 nan 0.000 0.523 212 T N 0.087 114.639 114.554 -0.005 0.000 3.238 212 T HA 0.256 4.605 4.350 -0.002 0.000 0.242 212 T C 1.558 176.149 174.700 -0.182 0.000 0.980 212 T CA -0.153 61.957 62.100 0.017 0.000 1.235 212 T CB -0.282 68.754 68.868 0.281 0.000 1.069 212 T HN 0.042 nan 8.240 nan 0.000 0.407 213 K N 1.126 121.467 120.400 -0.098 0.000 2.009 213 K HA -0.014 4.305 4.320 -0.002 0.000 0.210 213 K C 2.365 178.849 176.600 -0.192 0.000 1.049 213 K CA 1.489 57.679 56.287 -0.162 0.000 0.929 213 K CB -0.787 31.718 32.500 0.007 0.000 0.714 213 K HN 0.139 nan 8.250 nan 0.000 0.440 214 V N 2.195 122.021 119.914 -0.148 0.000 2.233 214 V HA -0.214 3.905 4.120 -0.002 0.000 0.247 214 V C -0.849 175.104 176.094 -0.235 0.000 1.050 214 V CA 2.073 64.239 62.300 -0.223 0.000 1.010 214 V CB -1.276 30.471 31.823 -0.128 0.000 0.637 214 V HN 0.297 nan 8.190 nan 0.000 0.444 215 P HA -0.149 nan 4.420 nan 0.000 0.218 215 P C 1.526 178.804 177.300 -0.038 0.000 1.149 215 P CA 2.139 65.249 63.100 0.016 0.000 0.817 215 P CB -0.053 31.587 31.700 -0.101 0.000 0.785 216 A N 0.551 123.276 122.820 -0.159 0.000 1.969 216 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 216 A C 2.487 180.010 177.584 -0.101 0.000 1.169 216 A CA 1.878 53.812 52.037 -0.172 0.000 0.635 216 A CB -1.395 17.329 19.000 -0.460 0.000 0.810 216 A HN 0.242 nan 8.150 nan 0.000 0.445 217 A N -1.317 121.406 122.820 -0.161 0.000 1.929 217 A HA 0.016 4.335 4.320 -0.002 0.000 0.216 217 A C 2.049 179.589 177.584 -0.072 0.000 1.176 217 A CA 1.395 53.338 52.037 -0.157 0.000 0.628 217 A CB -0.709 18.128 19.000 -0.273 0.000 0.816 217 A HN 0.525 nan 8.150 nan 0.000 0.444 218 Y N 0.047 120.358 120.300 0.018 0.000 2.163 218 Y HA -0.072 4.476 4.550 -0.002 0.000 0.288 218 Y C 2.965 178.938 175.900 0.121 0.000 1.136 218 Y CA 0.525 58.689 58.100 0.107 0.000 1.147 218 Y CB -0.992 37.498 38.460 0.051 0.000 0.987 218 Y HN 0.312 nan 8.280 nan 0.000 0.509 219 A N 0.335 123.282 122.820 0.211 0.000 1.892 219 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 219 A C 2.480 180.102 177.584 0.064 0.000 1.188 219 A CA 2.255 54.362 52.037 0.117 0.000 0.631 219 A CB -1.367 17.671 19.000 0.063 0.000 0.822 219 A HN 0.417 nan 8.150 nan 0.000 0.447 220 A N -1.026 121.821 122.820 0.045 0.000 2.076 220 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 220 A C 1.961 179.540 177.584 -0.009 0.000 1.160 220 A CA 1.650 53.695 52.037 0.013 0.000 0.653 220 A CB -0.480 18.524 19.000 0.006 0.000 0.801 220 A HN 0.707 nan 8.150 nan 0.000 0.455 221 Q N -1.861 117.944 119.800 0.009 0.000 2.403 221 Q HA 0.273 4.612 4.340 -0.002 0.000 0.203 221 Q C 1.077 176.894 176.000 -0.306 0.000 0.932 221 Q CA 0.355 56.104 55.803 -0.091 0.000 0.945 221 Q CB 0.164 28.929 28.738 0.046 0.000 1.045 221 Q HN 0.871 nan 8.270 nan 0.000 0.511 222 G N 0.014 108.701 108.800 -0.187 0.000 2.141 222 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.231 222 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.231 222 G C -0.455 174.323 174.900 -0.204 0.000 0.984 222 G CA -0.333 44.641 45.100 -0.210 0.000 0.660 222 G HN 0.234 nan 8.290 nan 0.000 0.525 223 Y N 0.412 120.728 120.300 0.026 0.000 2.335 223 Y HA 0.603 5.152 4.550 -0.002 0.000 0.323 223 Y C 1.023 176.930 175.900 0.012 0.000 1.224 223 Y CA -0.787 57.318 58.100 0.008 0.000 1.241 223 Y CB 0.923 39.378 38.460 -0.008 0.000 1.235 223 Y HN -0.026 nan 8.280 nan 0.000 0.492 224 K N 1.959 122.478 120.400 0.198 0.000 2.248 224 K HA 0.538 4.856 4.320 -0.002 0.000 0.281 224 K C -1.343 175.374 176.600 0.195 0.000 1.054 224 K CA -0.465 55.916 56.287 0.158 0.000 0.903 224 K CB 0.942 33.487 32.500 0.077 0.000 1.077 224 K HN 0.358 nan 8.250 nan 0.000 0.474 225 V N 4.399 124.397 119.914 0.140 0.000 2.555 225 V HA 0.387 4.505 4.120 -0.002 0.000 0.302 225 V C -0.828 175.128 176.094 -0.232 0.000 1.038 225 V CA -1.123 61.151 62.300 -0.044 0.000 0.887 225 V CB 1.533 33.301 31.823 -0.092 0.000 0.991 225 V HN 0.542 nan 8.190 nan 0.000 0.434 226 L N 5.874 126.797 121.223 -0.500 0.000 2.319 226 L HA 0.722 5.061 4.340 -0.002 0.000 0.281 226 L C -0.681 175.836 176.870 -0.588 0.000 1.005 226 L CA -0.050 54.314 54.840 -0.793 0.000 0.828 226 L CB 1.715 42.979 42.059 -1.325 0.000 1.227 226 L HN 0.462 nan 8.230 nan 0.000 0.415 227 V N 6.732 126.289 119.914 -0.595 0.000 2.328 227 V HA 0.408 4.527 4.120 -0.002 0.000 0.278 227 V C 0.076 175.927 176.094 -0.405 0.000 1.021 227 V CA -0.499 61.507 62.300 -0.490 0.000 0.838 227 V CB 1.240 32.706 31.823 -0.594 0.000 0.999 227 V HN 0.611 nan 8.190 nan 0.000 0.447 228 L N 5.521 126.451 121.223 -0.488 0.000 2.275 228 L HA 0.573 4.911 4.340 -0.002 0.000 0.288 228 L C 0.103 176.529 176.870 -0.741 0.000 1.046 228 L CA -0.131 54.262 54.840 -0.745 0.000 0.805 228 L CB 0.987 42.348 42.059 -1.163 0.000 1.193 228 L HN 0.604 nan 8.230 nan 0.000 0.426 229 N N 3.834 122.208 118.700 -0.544 0.000 2.265 229 N HA 0.406 5.144 4.740 -0.002 0.000 0.300 229 N C -2.063 173.429 175.510 -0.029 0.000 1.148 229 N CA -1.244 51.708 53.050 -0.163 0.000 0.772 229 N CB 3.122 41.682 38.487 0.122 0.000 1.434 229 N HN 0.253 nan 8.380 nan 0.000 0.481 230 P HA -0.024 nan 4.420 nan 0.000 0.222 230 P C 0.545 177.924 177.300 0.132 0.000 1.157 230 P CA 0.620 63.874 63.100 0.257 0.000 0.816 230 P CB 0.421 32.238 31.700 0.195 0.000 0.813 231 S N -0.329 115.445 115.700 0.123 0.000 2.548 231 S HA 0.177 4.646 4.470 -0.002 0.000 0.277 231 S C 1.349 175.999 174.600 0.083 0.000 1.315 231 S CA -0.609 57.651 58.200 0.101 0.000 1.050 231 S CB 0.488 63.756 63.200 0.114 0.000 0.918 231 S HN -0.220 nan 8.310 nan 0.000 0.497 232 V N 5.641 125.596 119.914 0.069 0.000 2.323 232 V HA -0.066 4.052 4.120 -0.002 0.000 0.244 232 V C 2.721 178.841 176.094 0.043 0.000 1.041 232 V CA 2.097 64.432 62.300 0.059 0.000 1.025 232 V CB -1.378 30.479 31.823 0.056 0.000 0.656 232 V HN 0.985 nan 8.190 nan 0.000 0.451 233 A N 0.162 123.000 122.820 0.029 0.000 1.908 233 A HA -0.174 4.144 4.320 -0.002 0.000 0.218 233 A C 2.418 180.008 177.584 0.010 0.000 1.181 233 A CA 2.313 54.319 52.037 -0.052 0.000 0.627 233 A CB -0.814 17.990 19.000 -0.325 0.000 0.818 233 A HN 0.565 nan 8.150 nan 0.000 0.445 234 A N -1.096 121.730 122.820 0.011 0.000 1.858 234 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 234 A C 2.325 179.649 177.584 -0.434 0.000 1.190 234 A CA 2.355 54.286 52.037 -0.176 0.000 0.617 234 A CB -1.444 17.554 19.000 -0.003 0.000 0.827 234 A HN 0.427 nan 8.150 nan 0.000 0.443 235 T N 0.780 115.321 114.554 -0.022 0.000 2.635 235 T HA -0.176 4.172 4.350 -0.002 0.000 0.267 235 T C 1.791 176.518 174.700 0.044 0.000 1.040 235 T CA 1.775 63.974 62.100 0.166 0.000 1.156 235 T CB -0.515 68.452 68.868 0.164 0.000 0.863 235 T HN 0.370 nan 8.240 nan 0.000 0.430 236 L N 0.561 121.776 121.223 -0.013 0.000 2.131 236 L HA 0.017 4.356 4.340 -0.002 0.000 0.210 236 L C 2.983 179.800 176.870 -0.088 0.000 1.092 236 L CA 1.109 55.942 54.840 -0.012 0.000 0.759 236 L CB -0.908 41.156 42.059 0.008 0.000 0.903 236 L HN 0.358 nan 8.230 nan 0.000 0.435 237 G N -0.060 108.601 108.800 -0.232 0.000 2.422 237 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 237 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 237 G C 1.284 175.991 174.900 -0.322 0.000 1.146 237 G CA 0.368 45.279 45.100 -0.316 0.000 0.769 237 G HN 0.218 nan 8.290 nan 0.000 0.547 238 F N 1.883 121.709 119.950 -0.207 0.000 2.216 238 F HA 0.049 4.574 4.527 -0.002 0.000 0.300 238 F C 2.788 178.491 175.800 -0.162 0.000 1.085 238 F CA 0.299 58.111 58.000 -0.312 0.000 1.326 238 F CB -0.952 37.481 39.000 -0.944 0.000 1.027 238 F HN 0.169 nan 8.300 nan 0.000 0.497 239 G N 0.196 109.028 108.800 0.053 0.000 2.586 239 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.218 239 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.218 239 G C 1.957 176.900 174.900 0.072 0.000 1.216 239 G CA 1.502 46.648 45.100 0.075 0.000 0.786 239 G HN 0.480 nan 8.290 nan 0.000 0.583 240 A N -0.388 122.462 122.820 0.051 0.000 1.873 240 A HA 0.003 4.322 4.320 -0.002 0.000 0.215 240 A C 2.254 179.875 177.584 0.061 0.000 1.186 240 A CA 1.799 53.861 52.037 0.041 0.000 0.616 240 A CB -0.774 18.238 19.000 0.020 0.000 0.823 240 A HN 0.542 nan 8.150 nan 0.000 0.442 241 Y N -0.158 120.126 120.300 -0.026 0.000 2.097 241 Y HA -0.269 4.279 4.550 -0.002 0.000 0.282 241 Y C 2.404 178.332 175.900 0.046 0.000 1.152 241 Y CA 2.273 60.366 58.100 -0.012 0.000 1.136 241 Y CB -0.197 38.250 38.460 -0.021 0.000 0.975 241 Y HN 0.208 nan 8.280 nan 0.000 0.498 242 M N -0.301 119.356 119.600 0.096 0.000 2.195 242 M HA -0.245 4.234 4.480 -0.002 0.000 0.260 242 M C 2.521 178.820 176.300 -0.001 0.000 1.066 242 M CA 1.824 57.180 55.300 0.094 0.000 1.089 242 M CB -1.632 31.091 32.600 0.204 0.000 1.377 242 M HN 0.393 nan 8.290 nan 0.000 0.411 243 S N 0.523 116.217 115.700 -0.010 0.000 2.343 243 S HA -0.133 4.335 4.470 -0.002 0.000 0.219 243 S C 1.871 176.420 174.600 -0.085 0.000 1.033 243 S CA 1.254 59.442 58.200 -0.020 0.000 1.014 243 S CB 0.080 63.280 63.200 -0.000 0.000 0.915 243 S HN 0.377 nan 8.310 nan 0.000 0.435 244 K N 1.402 121.719 120.400 -0.139 0.000 2.228 244 K HA 0.264 4.583 4.320 -0.002 0.000 0.202 244 K C 2.150 178.580 176.600 -0.283 0.000 1.051 244 K CA 1.054 57.240 56.287 -0.169 0.000 0.960 244 K CB -0.891 31.528 32.500 -0.134 0.000 0.743 244 K HN 0.436 nan 8.250 nan 0.000 0.458 245 A N 1.423 123.938 122.820 -0.507 0.000 1.887 245 A HA -0.036 4.283 4.320 -0.002 0.000 0.212 245 A C 1.422 178.593 177.584 -0.687 0.000 1.198 245 A CA 0.664 52.258 52.037 -0.737 0.000 0.628 245 A CB -0.302 17.820 19.000 -1.463 0.000 0.847 245 A HN 0.282 nan 8.150 nan 0.000 0.449 246 H N -0.996 117.937 119.070 -0.228 0.000 2.592 246 H HA 0.286 4.841 4.556 -0.002 0.000 0.279 246 H C 1.042 176.329 175.328 -0.067 0.000 1.089 246 H CA 0.195 56.177 56.048 -0.109 0.000 1.150 246 H CB -0.039 29.686 29.762 -0.063 0.000 1.575 246 H HN 0.574 nan 8.280 nan 0.000 0.547 247 G N 2.063 110.852 108.800 -0.020 0.000 2.372 247 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.297 247 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.297 247 G C -0.012 174.906 174.900 0.029 0.000 1.005 247 G CA 0.764 45.860 45.100 -0.006 0.000 1.173 247 G HN 0.538 nan 8.290 nan 0.000 0.511 248 I N -0.531 120.065 120.570 0.043 0.000 2.724 248 I HA 0.270 4.439 4.170 -0.002 0.000 0.284 248 I C -1.606 174.556 176.117 0.076 0.000 1.388 248 I CA -0.938 60.399 61.300 0.061 0.000 1.081 248 I CB 1.527 39.573 38.000 0.077 0.000 1.368 248 I HN 0.033 nan 8.210 nan 0.000 0.429 249 D N 10.251 130.690 120.400 0.065 0.000 2.393 249 D HA 0.372 5.010 4.640 -0.002 0.000 0.232 249 D C -2.293 174.069 176.300 0.103 0.000 1.192 249 D CA -1.622 52.423 54.000 0.076 0.000 0.882 249 D CB 1.109 41.941 40.800 0.054 0.000 1.038 249 D HN 0.260 nan 8.370 nan 0.000 0.499 250 P HA 0.133 nan 4.420 nan 0.000 0.276 250 P C -0.352 177.054 177.300 0.176 0.000 1.261 250 P CA -0.647 62.567 63.100 0.191 0.000 0.800 250 P CB 0.984 32.895 31.700 0.353 0.000 1.066 251 N N 0.791 119.590 118.700 0.166 0.000 2.488 251 N HA 0.234 4.973 4.740 -0.002 0.000 0.274 251 N C -0.236 175.385 175.510 0.186 0.000 1.111 251 N CA -0.077 53.060 53.050 0.145 0.000 0.974 251 N CB 0.519 39.082 38.487 0.126 0.000 1.089 251 N HN 0.299 nan 8.380 nan 0.000 0.465 252 I N 2.138 122.803 120.570 0.157 0.000 2.433 252 I HA 0.386 4.554 4.170 -0.002 0.000 0.292 252 I C 0.283 176.475 176.117 0.125 0.000 1.001 252 I CA -0.464 60.937 61.300 0.167 0.000 1.119 252 I CB 1.437 39.519 38.000 0.136 0.000 1.289 252 I HN 0.281 nan 8.210 nan 0.000 0.438 253 R N 3.648 124.222 120.500 0.123 0.000 2.500 253 R HA 0.598 4.937 4.340 -0.002 0.000 0.299 253 R C -0.590 175.760 176.300 0.084 0.000 1.038 253 R CA -0.502 55.656 56.100 0.096 0.000 0.903 253 R CB 2.502 32.859 30.300 0.094 0.000 1.177 253 R HN 0.850 nan 8.270 nan 0.000 0.455 254 T N -2.304 112.293 114.554 0.071 0.000 2.841 254 T HA 0.370 4.719 4.350 -0.002 0.000 0.296 254 T C 1.071 175.799 174.700 0.047 0.000 1.166 254 T CA -0.397 61.738 62.100 0.057 0.000 1.007 254 T CB 1.742 70.643 68.868 0.055 0.000 1.253 254 T HN 0.418 nan 8.240 nan 0.000 0.511 255 G N -0.060 108.759 108.800 0.031 0.000 2.422 255 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.218 255 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.218 255 G C 1.388 176.305 174.900 0.029 0.000 1.146 255 G CA 1.452 46.565 45.100 0.023 0.000 0.769 255 G HN 1.350 nan 8.290 nan 0.000 0.547 256 V N -3.149 116.782 119.914 0.028 0.000 2.992 256 V HA 0.453 4.572 4.120 -0.002 0.000 0.250 256 V C 0.908 177.023 176.094 0.036 0.000 1.090 256 V CA 0.484 62.803 62.300 0.030 0.000 1.101 256 V CB -0.123 31.715 31.823 0.025 0.000 0.743 256 V HN 0.210 nan 8.190 nan 0.000 0.468 257 R N 0.605 121.129 120.500 0.041 0.000 2.626 257 R HA 0.604 4.943 4.340 -0.002 0.000 0.274 257 R C -1.491 174.841 176.300 0.053 0.000 1.031 257 R CA 0.336 56.463 56.100 0.045 0.000 0.898 257 R CB 2.328 32.653 30.300 0.042 0.000 1.222 257 R HN 0.492 nan 8.270 nan 0.000 0.455 258 T N 1.135 115.722 114.554 0.054 0.000 2.952 258 T HA 0.552 4.901 4.350 -0.002 0.000 0.305 258 T C -0.319 174.418 174.700 0.061 0.000 1.064 258 T CA -0.702 61.436 62.100 0.063 0.000 1.008 258 T CB 1.348 70.253 68.868 0.062 0.000 1.078 258 T HN 0.396 nan 8.240 nan 0.000 0.459 259 I N 2.411 123.024 120.570 0.072 0.000 2.418 259 I HA 0.418 4.587 4.170 -0.002 0.000 0.287 259 I C -0.250 175.911 176.117 0.073 0.000 1.008 259 I CA -0.695 60.645 61.300 0.068 0.000 1.104 259 I CB 2.261 40.303 38.000 0.071 0.000 1.264 259 I HN 0.684 nan 8.210 nan 0.000 0.438 260 T N 3.018 117.609 114.554 0.061 0.000 2.779 260 T HA 0.350 4.698 4.350 -0.002 0.000 0.280 260 T C 0.749 175.480 174.700 0.053 0.000 0.987 260 T CA -0.482 61.654 62.100 0.060 0.000 0.966 260 T CB 1.424 70.322 68.868 0.051 0.000 0.933 260 T HN 0.809 nan 8.240 nan 0.000 0.442 261 T N -1.222 113.366 114.554 0.057 0.000 2.986 261 T HA 0.420 4.769 4.350 -0.002 0.000 0.264 261 T C 1.677 176.401 174.700 0.041 0.000 0.964 261 T CA 0.531 62.660 62.100 0.048 0.000 0.895 261 T CB 0.156 69.057 68.868 0.055 0.000 1.163 261 T HN 1.009 nan 8.240 nan 0.000 0.517 262 G N 1.773 110.599 108.800 0.043 0.000 2.176 262 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.253 262 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.253 262 G C 0.494 175.413 174.900 0.033 0.000 0.979 262 G CA -0.007 45.112 45.100 0.031 0.000 0.641 262 G HN 1.277 nan 8.290 nan 0.000 0.530 263 A N 0.891 123.739 122.820 0.048 0.000 2.475 263 A HA 0.569 4.888 4.320 -0.002 0.000 0.239 263 A C 0.112 177.728 177.584 0.054 0.000 1.087 263 A CA 0.220 52.287 52.037 0.051 0.000 0.779 263 A CB 0.338 19.378 19.000 0.067 0.000 1.036 263 A HN 0.233 nan 8.150 nan 0.000 0.506 264 P HA 0.109 nan 4.420 nan 0.000 0.245 264 P C -0.175 177.171 177.300 0.077 0.000 1.212 264 P CA 0.885 64.020 63.100 0.058 0.000 0.774 264 P CB -0.013 31.715 31.700 0.047 0.000 0.999 265 I N -0.417 120.184 120.570 0.051 0.000 2.433 265 I HA 0.305 4.473 4.170 -0.002 0.000 0.292 265 I C -0.184 175.912 176.117 -0.036 0.000 1.001 265 I CA -0.409 60.872 61.300 -0.031 0.000 1.119 265 I CB 2.267 40.225 38.000 -0.070 0.000 1.289 265 I HN -0.334 nan 8.210 nan 0.000 0.438 266 T N 4.804 119.263 114.554 -0.158 0.000 2.848 266 T HA 0.500 4.848 4.350 -0.002 0.000 0.285 266 T C -1.104 173.400 174.700 -0.325 0.000 0.995 266 T CA -0.493 61.546 62.100 -0.102 0.000 0.970 266 T CB 0.913 69.802 68.868 0.035 0.000 0.976 266 T HN 0.171 nan 8.240 nan 0.000 0.441 267 Y N 1.505 121.785 120.300 -0.033 0.000 2.331 267 Y HA 0.631 5.180 4.550 -0.002 0.000 0.338 267 Y C 0.654 176.540 175.900 -0.023 0.000 0.992 267 Y CA -0.408 57.662 58.100 -0.051 0.000 1.121 267 Y CB 1.898 40.394 38.460 0.059 0.000 1.184 267 Y HN 0.585 nan 8.280 nan 0.000 0.469 268 S N 1.386 117.103 115.700 0.029 0.000 2.627 268 S HA 0.660 5.128 4.470 -0.002 0.000 0.283 268 S C -0.568 173.994 174.600 -0.063 0.000 1.127 268 S CA -0.718 57.486 58.200 0.007 0.000 0.863 268 S CB 1.013 64.204 63.200 -0.015 0.000 1.121 268 S HN 0.666 nan 8.310 nan 0.000 0.479 269 T N 1.155 115.697 114.554 -0.020 0.000 2.874 269 T HA 0.425 4.773 4.350 -0.002 0.000 0.281 269 T C 0.653 175.307 174.700 -0.077 0.000 0.994 269 T CA -0.263 61.808 62.100 -0.048 0.000 1.015 269 T CB 0.274 69.162 68.868 0.034 0.000 1.028 269 T HN 0.605 nan 8.240 nan 0.000 0.523 270 Y N 1.164 121.466 120.300 0.003 0.000 2.181 270 Y HA 0.074 4.622 4.550 -0.002 0.000 0.288 270 Y C 2.800 178.730 175.900 0.050 0.000 1.146 270 Y CA 1.783 59.888 58.100 0.008 0.000 1.164 270 Y CB -1.042 37.387 38.460 -0.052 0.000 0.982 270 Y HN 0.900 nan 8.280 nan 0.000 0.515 271 G N -0.368 108.527 108.800 0.158 0.000 2.446 271 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.217 271 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.217 271 G C 1.703 176.654 174.900 0.085 0.000 1.168 271 G CA 1.306 46.461 45.100 0.092 0.000 0.771 271 G HN 0.225 nan 8.290 nan 0.000 0.551 272 K N 0.085 120.536 120.400 0.085 0.000 2.097 272 K HA -0.011 4.308 4.320 -0.002 0.000 0.205 272 K C 2.024 178.676 176.600 0.087 0.000 1.050 272 K CA 0.830 57.166 56.287 0.083 0.000 0.938 272 K CB -0.623 31.922 32.500 0.076 0.000 0.718 272 K HN 0.263 nan 8.250 nan 0.000 0.442 273 F N 0.733 120.649 119.950 -0.057 0.000 2.095 273 F HA -0.159 4.366 4.527 -0.002 0.000 0.298 273 F C 1.494 177.229 175.800 -0.108 0.000 1.104 273 F CA 1.568 59.523 58.000 -0.076 0.000 1.232 273 F CB -0.340 38.600 39.000 -0.100 0.000 0.987 273 F HN -0.017 nan 8.300 nan 0.000 0.475 274 L N 0.100 121.144 121.223 -0.298 0.000 2.017 274 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 274 L C 2.832 179.449 176.870 -0.423 0.000 1.073 274 L CA 1.251 55.706 54.840 -0.643 0.000 0.745 274 L CB -1.195 40.198 42.059 -1.110 0.000 0.894 274 L HN 0.266 nan 8.230 nan 0.000 0.432 275 A N -0.707 122.050 122.820 -0.106 0.000 2.019 275 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 275 A C 1.735 179.342 177.584 0.037 0.000 1.164 275 A CA 1.804 53.939 52.037 0.163 0.000 0.644 275 A CB -0.401 18.736 19.000 0.227 0.000 0.805 275 A HN 0.368 nan 8.150 nan 0.000 0.449 276 D N -1.581 118.783 120.400 -0.060 0.000 2.340 276 D HA 0.250 4.889 4.640 -0.002 0.000 0.220 276 D C 1.322 177.546 176.300 -0.127 0.000 1.039 276 D CA 1.127 55.091 54.000 -0.060 0.000 0.866 276 D CB 0.269 41.050 40.800 -0.031 0.000 0.913 276 D HN 0.598 nan 8.370 nan 0.000 0.523 277 G N -0.261 108.409 108.800 -0.217 0.000 2.163 277 G HA2 -0.059 3.899 3.960 -0.002 0.000 0.213 277 G HA3 -0.059 3.899 3.960 -0.002 0.000 0.213 277 G C 0.853 175.531 174.900 -0.370 0.000 0.991 277 G CA 0.073 45.039 45.100 -0.223 0.000 0.653 277 G HN 0.751 nan 8.290 nan 0.000 0.518 278 G N -1.303 107.041 108.800 -0.760 0.000 2.553 278 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.242 278 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.242 278 G C 1.302 175.931 174.900 -0.452 0.000 1.277 278 G CA 0.721 45.164 45.100 -1.095 0.000 0.910 278 G HN 1.310 nan 8.290 nan 0.000 0.576 279 C N 1.230 120.503 119.300 -0.044 0.000 2.409 279 C HA 0.110 4.569 4.460 -0.002 0.000 0.284 279 C C 3.233 178.260 174.990 0.062 0.000 1.354 279 C CA 2.304 61.409 59.018 0.144 0.000 1.787 279 C CB -1.605 26.221 27.740 0.144 0.000 1.900 279 C HN 1.273 nan 8.230 nan 0.000 0.520 280 S N 0.307 115.995 115.700 -0.020 0.000 2.561 280 S HA 0.062 4.530 4.470 -0.002 0.000 0.225 280 S C 1.542 176.133 174.600 -0.014 0.000 0.977 280 S CA 1.025 59.214 58.200 -0.019 0.000 0.926 280 S CB -0.336 62.841 63.200 -0.039 0.000 0.769 280 S HN 0.606 nan 8.310 nan 0.000 0.533 281 G N 0.249 109.041 108.800 -0.013 0.000 3.181 281 G HA2 0.543 4.502 3.960 -0.002 0.000 0.219 281 G HA3 0.543 4.502 3.960 -0.002 0.000 0.219 281 G C 0.425 175.368 174.900 0.073 0.000 1.182 281 G CA -0.045 45.061 45.100 0.009 0.000 0.791 281 G HN 0.973 nan 8.290 nan 0.000 0.537 282 G N -1.708 107.140 108.800 0.080 0.000 2.386 282 G HA2 0.568 4.526 3.960 -0.002 0.000 0.302 282 G HA3 0.568 4.526 3.960 -0.002 0.000 0.302 282 G C -1.202 173.681 174.900 -0.028 0.000 1.629 282 G CA -0.083 45.027 45.100 0.016 0.000 0.917 282 G HN 0.801 nan 8.290 nan 0.000 0.676 283 A N 1.087 123.771 122.820 -0.227 0.000 2.280 283 A HA 0.815 5.133 4.320 -0.002 0.000 0.320 283 A C -1.024 176.359 177.584 -0.335 0.000 1.366 283 A CA -0.410 51.529 52.037 -0.163 0.000 0.938 283 A CB 0.166 19.097 19.000 -0.115 0.000 1.157 283 A HN 0.711 nan 8.150 nan 0.000 0.536 284 Y N 0.639 120.940 120.300 0.001 0.000 2.509 284 Y HA 0.329 4.878 4.550 -0.002 0.000 0.341 284 Y C 0.780 176.662 175.900 -0.030 0.000 1.038 284 Y CA -0.745 57.344 58.100 -0.019 0.000 1.089 284 Y CB 1.825 40.259 38.460 -0.043 0.000 1.241 284 Y HN 0.698 nan 8.280 nan 0.000 0.468 285 D N 1.053 121.519 120.400 0.111 0.000 2.162 285 D HA 0.089 4.728 4.640 -0.002 0.000 0.205 285 D C 0.070 176.307 176.300 -0.105 0.000 0.964 285 D CA 1.494 55.497 54.000 0.006 0.000 0.847 285 D CB 0.585 41.401 40.800 0.027 0.000 0.988 285 D HN 0.337 nan 8.370 nan 0.000 0.480 286 I N 0.772 121.257 120.570 -0.142 0.000 2.569 286 I HA 0.339 4.507 4.170 -0.002 0.000 0.296 286 I C -0.629 175.350 176.117 -0.229 0.000 1.028 286 I CA -0.647 60.480 61.300 -0.289 0.000 1.082 286 I CB 2.819 40.476 38.000 -0.572 0.000 1.264 286 I HN -0.301 nan 8.210 nan 0.000 0.429 287 I N 6.290 126.717 120.570 -0.238 0.000 2.439 287 I HA 0.347 4.516 4.170 -0.002 0.000 0.283 287 I C -0.679 175.287 176.117 -0.251 0.000 1.023 287 I CA -0.556 60.587 61.300 -0.261 0.000 1.100 287 I CB 1.543 39.425 38.000 -0.198 0.000 1.238 287 I HN 0.261 nan 8.210 nan 0.000 0.445 288 I N 5.168 125.575 120.570 -0.272 0.000 2.342 288 I HA 0.167 4.336 4.170 -0.002 0.000 0.291 288 I C -0.020 175.978 176.117 -0.197 0.000 1.010 288 I CA -0.341 60.839 61.300 -0.201 0.000 1.308 288 I CB 1.271 39.168 38.000 -0.172 0.000 1.400 288 I HN 0.585 nan 8.210 nan 0.000 0.488 289 C N 5.710 124.946 119.300 -0.107 0.000 2.170 289 C HA 0.252 4.711 4.460 -0.002 0.000 0.339 289 C C 0.555 175.587 174.990 0.070 0.000 1.056 289 C CA -0.757 58.262 59.018 0.002 0.000 1.535 289 C CB -0.906 26.865 27.740 0.052 0.000 1.785 289 C HN 0.617 nan 8.230 nan 0.000 0.440 290 D N 1.985 122.410 120.400 0.042 0.000 2.368 290 D HA 0.074 4.713 4.640 -0.002 0.000 0.240 290 D C 0.792 177.181 176.300 0.148 0.000 1.169 290 D CA 0.757 54.810 54.000 0.088 0.000 0.906 290 D CB 0.572 41.415 40.800 0.073 0.000 1.187 290 D HN 0.491 nan 8.370 nan 0.000 0.435 291 E N -0.094 120.175 120.200 0.115 0.000 2.328 291 E HA -0.233 4.116 4.350 -0.002 0.000 0.233 291 E C 1.376 177.809 176.600 -0.277 0.000 1.219 291 E CA 0.452 56.818 56.400 -0.057 0.000 0.717 291 E CB -2.270 27.403 29.700 -0.046 0.000 1.210 291 E HN 0.627 nan 8.360 nan 0.000 0.381 292 C N -1.716 117.553 119.300 -0.052 0.000 2.430 292 C HA -0.114 4.344 4.460 -0.002 0.000 0.288 292 C C 2.244 177.182 174.990 -0.086 0.000 1.448 292 C CA 1.033 60.020 59.018 -0.051 0.000 1.784 292 C CB -1.491 26.272 27.740 0.038 0.000 1.776 292 C HN 0.680 nan 8.230 nan 0.000 0.547 293 H N 1.003 120.094 119.070 0.035 0.000 2.495 293 H HA 0.197 4.752 4.556 -0.002 0.000 0.287 293 H C 1.101 176.429 175.328 -0.001 0.000 1.033 293 H CA 0.658 56.719 56.048 0.022 0.000 1.307 293 H CB -1.019 28.744 29.762 0.002 0.000 1.401 293 H HN 0.353 nan 8.280 nan 0.000 0.555 294 S N 0.884 116.180 115.700 -0.673 0.000 2.561 294 S HA 0.006 4.474 4.470 -0.002 0.000 0.294 294 S C 0.955 175.409 174.600 -0.243 0.000 1.294 294 S CA 0.699 58.686 58.200 -0.356 0.000 1.055 294 S CB 0.398 63.377 63.200 -0.369 0.000 0.819 294 S HN 0.783 nan 8.310 nan 0.000 0.503 295 T N -1.663 112.768 114.554 -0.205 0.000 3.266 295 T HA 0.267 4.616 4.350 -0.002 0.000 0.278 295 T C -0.321 174.155 174.700 -0.373 0.000 1.010 295 T CA -0.715 61.164 62.100 -0.369 0.000 0.909 295 T CB -0.708 68.033 68.868 -0.211 0.000 1.122 295 T HN 0.678 nan 8.240 nan 0.000 0.536 296 D N 0.729 120.951 120.400 -0.297 0.000 2.283 296 D HA 0.388 5.027 4.640 -0.002 0.000 0.248 296 D C 1.556 177.664 176.300 -0.321 0.000 1.072 296 D CA -0.286 53.566 54.000 -0.246 0.000 0.929 296 D CB 1.443 42.142 40.800 -0.169 0.000 1.182 296 D HN 0.064 nan 8.370 nan 0.000 0.433 297 S N 1.665 117.200 115.700 -0.276 0.000 2.359 297 S HA -0.303 4.166 4.470 -0.002 0.000 0.223 297 S C 1.753 176.190 174.600 -0.271 0.000 1.039 297 S CA 1.637 59.665 58.200 -0.287 0.000 1.042 297 S CB -1.408 61.646 63.200 -0.243 0.000 0.915 297 S HN 0.636 nan 8.310 nan 0.000 0.439 298 T N 1.967 116.400 114.554 -0.200 0.000 2.665 298 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 298 T C 2.024 176.572 174.700 -0.252 0.000 1.035 298 T CA 2.079 64.093 62.100 -0.143 0.000 1.151 298 T CB -1.212 67.616 68.868 -0.066 0.000 0.862 298 T HN 0.624 nan 8.240 nan 0.000 0.438 299 T N 2.354 116.677 114.554 -0.384 0.000 2.777 299 T HA 0.011 4.360 4.350 -0.002 0.000 0.266 299 T C 1.982 176.286 174.700 -0.660 0.000 1.040 299 T CA 0.692 62.342 62.100 -0.750 0.000 1.141 299 T CB -0.269 68.200 68.868 -0.664 0.000 0.868 299 T HN 0.211 nan 8.240 nan 0.000 0.444 300 I N 1.074 121.301 120.570 -0.572 0.000 2.226 300 I HA -0.087 4.082 4.170 -0.002 0.000 0.245 300 I C 2.332 178.124 176.117 -0.542 0.000 1.100 300 I CA 1.187 62.045 61.300 -0.737 0.000 1.374 300 I CB -1.216 36.266 38.000 -0.864 0.000 1.057 300 I HN 0.260 nan 8.210 nan 0.000 0.413 301 L N 0.532 121.523 121.223 -0.385 0.000 2.056 301 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 301 L C 2.511 179.291 176.870 -0.149 0.000 1.078 301 L CA 1.563 56.249 54.840 -0.257 0.000 0.749 301 L CB -0.644 41.288 42.059 -0.212 0.000 0.901 301 L HN 0.252 nan 8.230 nan 0.000 0.433 302 G N 0.242 108.960 108.800 -0.136 0.000 2.433 302 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 302 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 302 G C 1.503 176.465 174.900 0.103 0.000 1.186 302 G CA 0.931 46.094 45.100 0.106 0.000 0.779 302 G HN 0.363 nan 8.290 nan 0.000 0.543 303 I N 1.376 121.909 120.570 -0.062 0.000 2.208 303 I HA -0.111 4.058 4.170 -0.002 0.000 0.245 303 I C 3.045 179.247 176.117 0.141 0.000 1.097 303 I CA 1.007 62.342 61.300 0.057 0.000 1.363 303 I CB -0.429 37.619 38.000 0.080 0.000 1.051 303 I HN 0.259 nan 8.210 nan 0.000 0.413 304 G N 0.080 108.962 108.800 0.137 0.000 2.432 304 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 304 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 304 G C 1.639 176.591 174.900 0.086 0.000 1.135 304 G CA 1.302 46.487 45.100 0.140 0.000 0.767 304 G HN 0.304 nan 8.290 nan 0.000 0.550 305 T N 0.751 115.358 114.554 0.088 0.000 2.777 305 T HA -0.074 4.274 4.350 -0.002 0.000 0.266 305 T C 2.550 177.340 174.700 0.150 0.000 1.040 305 T CA 1.058 63.218 62.100 0.100 0.000 1.141 305 T CB -0.209 68.733 68.868 0.122 0.000 0.868 305 T HN 0.063 nan 8.240 nan 0.000 0.444 306 V N 1.717 121.752 119.914 0.201 0.000 2.295 306 V HA -0.112 4.006 4.120 -0.002 0.000 0.246 306 V C 2.421 178.578 176.094 0.104 0.000 1.049 306 V CA 1.529 63.922 62.300 0.156 0.000 1.024 306 V CB -0.667 31.191 31.823 0.057 0.000 0.648 306 V HN 0.441 nan 8.190 nan 0.000 0.447 307 L N 0.048 121.332 121.223 0.101 0.000 2.362 307 L HA -0.138 4.200 4.340 -0.002 0.000 0.219 307 L C 2.055 178.941 176.870 0.026 0.000 1.134 307 L CA 1.574 56.474 54.840 0.100 0.000 0.807 307 L CB -0.427 41.690 42.059 0.097 0.000 0.927 307 L HN 0.431 nan 8.230 nan 0.000 0.447 308 D N -1.005 119.404 120.400 0.015 0.000 2.324 308 D HA -0.095 4.543 4.640 -0.002 0.000 0.212 308 D C 2.048 178.309 176.300 -0.065 0.000 0.984 308 D CA 0.721 54.707 54.000 -0.023 0.000 0.885 308 D CB 0.368 41.169 40.800 0.002 0.000 0.996 308 D HN 0.269 nan 8.370 nan 0.000 0.505 309 Q N -0.354 119.420 119.800 -0.042 0.000 2.402 309 Q HA 0.337 4.676 4.340 -0.002 0.000 0.231 309 Q C 2.102 178.050 176.000 -0.085 0.000 0.888 309 Q CA 0.428 56.198 55.803 -0.054 0.000 0.938 309 Q CB 0.380 29.115 28.738 -0.005 0.000 1.086 309 Q HN 0.196 nan 8.270 nan 0.000 0.543 310 A N 2.326 125.101 122.820 -0.074 0.000 1.884 310 A HA -0.341 3.978 4.320 -0.002 0.000 0.219 310 A C 1.992 179.445 177.584 -0.217 0.000 1.197 310 A CA 2.115 54.119 52.037 -0.055 0.000 0.637 310 A CB -0.656 18.409 19.000 0.109 0.000 0.827 310 A HN 0.450 nan 8.150 nan 0.000 0.450 311 E N -1.317 118.480 120.200 -0.671 0.000 2.038 311 E HA -0.183 4.165 4.350 -0.002 0.000 0.195 311 E C 2.048 178.494 176.600 -0.257 0.000 1.000 311 E CA 1.836 57.829 56.400 -0.678 0.000 0.803 311 E CB -0.224 28.883 29.700 -0.988 0.000 0.750 311 E HN 0.566 nan 8.360 nan 0.000 0.448 312 T N 0.218 114.645 114.554 -0.213 0.000 2.881 312 T HA -0.077 4.271 4.350 -0.002 0.000 0.270 312 T C 1.611 176.271 174.700 -0.067 0.000 1.068 312 T CA 0.994 63.027 62.100 -0.112 0.000 1.131 312 T CB -0.160 68.651 68.868 -0.094 0.000 0.871 312 T HN 0.305 nan 8.240 nan 0.000 0.479 313 A N 0.302 123.086 122.820 -0.060 0.000 2.209 313 A HA 0.456 4.775 4.320 -0.002 0.000 0.212 313 A C 1.981 179.565 177.584 0.000 0.000 1.158 313 A CA 1.068 53.096 52.037 -0.015 0.000 0.742 313 A CB -0.659 18.353 19.000 0.019 0.000 0.790 313 A HN 0.718 nan 8.150 nan 0.000 0.472 314 G N -2.483 106.312 108.800 -0.007 0.000 2.159 314 G HA2 0.142 4.101 3.960 -0.002 0.000 0.227 314 G HA3 0.142 4.101 3.960 -0.002 0.000 0.227 314 G C 0.344 175.274 174.900 0.050 0.000 0.986 314 G CA 0.138 45.248 45.100 0.016 0.000 0.651 314 G HN 1.536 nan 8.290 nan 0.000 0.523 315 A N 0.480 123.348 122.820 0.080 0.000 2.401 315 A HA 0.663 4.981 4.320 -0.002 0.000 0.259 315 A C 1.405 179.119 177.584 0.218 0.000 1.103 315 A CA 0.621 52.737 52.037 0.132 0.000 0.789 315 A CB 0.210 19.317 19.000 0.178 0.000 1.035 315 A HN 0.740 nan 8.150 nan 0.000 0.491 316 R N 1.261 121.804 120.500 0.071 0.000 2.308 316 R HA 0.333 4.672 4.340 -0.002 0.000 0.202 316 R C -0.659 175.542 176.300 -0.165 0.000 0.898 316 R CA -0.051 56.059 56.100 0.017 0.000 1.046 316 R CB -0.127 30.139 30.300 -0.057 0.000 1.026 316 R HN 0.455 nan 8.270 nan 0.000 0.512 317 L N 0.721 121.806 121.223 -0.231 0.000 2.562 317 L HA 0.393 4.732 4.340 -0.002 0.000 0.266 317 L C -1.654 175.018 176.870 -0.330 0.000 0.949 317 L CA -0.845 53.766 54.840 -0.382 0.000 0.879 317 L CB 2.603 44.418 42.059 -0.406 0.000 1.278 317 L HN -0.203 nan 8.230 nan 0.000 0.404 318 V N 5.579 125.259 119.914 -0.389 0.000 2.417 318 V HA 0.618 4.736 4.120 -0.002 0.000 0.291 318 V C -0.556 175.377 176.094 -0.267 0.000 1.024 318 V CA -0.594 61.558 62.300 -0.247 0.000 0.861 318 V CB 1.998 33.741 31.823 -0.133 0.000 0.985 318 V HN 0.521 nan 8.190 nan 0.000 0.436 319 V N 6.749 126.534 119.914 -0.215 0.000 2.384 319 V HA 0.444 4.562 4.120 -0.002 0.000 0.287 319 V C -0.151 175.856 176.094 -0.144 0.000 1.020 319 V CA -0.528 61.663 62.300 -0.182 0.000 0.850 319 V CB 1.633 33.387 31.823 -0.115 0.000 0.987 319 V HN 0.633 nan 8.190 nan 0.000 0.436 320 L N 5.135 126.250 121.223 -0.180 0.000 2.288 320 L HA 0.697 5.035 4.340 -0.002 0.000 0.283 320 L C 0.520 177.408 176.870 0.031 0.000 1.072 320 L CA -0.142 54.642 54.840 -0.094 0.000 0.862 320 L CB 0.891 42.840 42.059 -0.183 0.000 1.245 320 L HN 0.731 nan 8.230 nan 0.000 0.432 321 A N 2.577 125.434 122.820 0.063 0.000 2.312 321 A HA 0.844 5.163 4.320 -0.002 0.000 0.326 321 A C -0.073 177.617 177.584 0.176 0.000 1.172 321 A CA -0.375 51.736 52.037 0.124 0.000 0.821 321 A CB 1.680 20.727 19.000 0.077 0.000 1.166 321 A HN 0.541 nan 8.150 nan 0.000 0.493 322 T N -0.412 114.270 114.554 0.214 0.000 3.033 322 T HA 0.462 4.811 4.350 -0.002 0.000 0.362 322 T C 0.109 174.874 174.700 0.108 0.000 1.723 322 T CA 0.378 62.602 62.100 0.206 0.000 1.110 322 T CB 0.769 69.799 68.868 0.271 0.000 1.515 322 T HN 1.621 nan 8.240 nan 0.000 0.484 323 A N 1.979 124.833 122.820 0.057 0.000 2.238 323 A HA 0.421 4.739 4.320 -0.002 0.000 0.210 323 A C 1.049 178.572 177.584 -0.101 0.000 1.179 323 A CA 1.009 53.044 52.037 -0.004 0.000 0.827 323 A CB -0.156 18.854 19.000 0.018 0.000 0.856 323 A HN 1.311 nan 8.150 nan 0.000 0.488 324 T N -0.891 113.558 114.554 -0.175 0.000 3.305 324 T HA 0.437 4.786 4.350 -0.002 0.000 0.348 324 T C -3.046 171.524 174.700 -0.216 0.000 1.394 324 T CA -1.796 60.158 62.100 -0.244 0.000 1.549 324 T CB 1.251 69.897 68.868 -0.371 0.000 0.962 324 T HN 0.081 nan 8.240 nan 0.000 0.609 325 P HA 0.282 nan 4.420 nan 0.000 0.270 325 P C -2.696 174.535 177.300 -0.115 0.000 1.223 325 P CA -1.357 61.583 63.100 -0.267 0.000 0.785 325 P CB -0.390 30.913 31.700 -0.661 0.000 0.923 326 P HA -0.009 nan 4.420 nan 0.000 0.261 326 P C 1.142 178.429 177.300 -0.021 0.000 1.173 326 P CA 1.763 64.866 63.100 0.006 0.000 0.760 326 P CB -0.368 31.356 31.700 0.040 0.000 0.783 327 G N 2.072 110.863 108.800 -0.015 0.000 2.268 327 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.240 327 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.240 327 G C 0.440 175.317 174.900 -0.038 0.000 1.010 327 G CA 0.265 45.352 45.100 -0.022 0.000 0.618 327 G HN 0.800 nan 8.290 nan 0.000 0.516 328 S N 0.074 115.738 115.700 -0.060 0.000 2.579 328 S HA 0.627 5.096 4.470 -0.002 0.000 0.275 328 S C 0.434 174.993 174.600 -0.068 0.000 1.345 328 S CA 0.197 58.355 58.200 -0.070 0.000 1.031 328 S CB 1.919 65.058 63.200 -0.102 0.000 0.892 328 S HN 1.927 nan 8.310 nan 0.000 0.529 329 V N -0.895 118.981 119.914 -0.062 0.000 2.815 329 V HA 0.653 4.772 4.120 -0.002 0.000 0.314 329 V C 0.075 176.127 176.094 -0.071 0.000 1.064 329 V CA -1.008 61.255 62.300 -0.063 0.000 0.952 329 V CB 1.056 32.850 31.823 -0.049 0.000 1.020 329 V HN 0.919 nan 8.190 nan 0.000 0.439 330 T N 3.690 118.195 114.554 -0.081 0.000 2.831 330 T HA 0.422 4.770 4.350 -0.002 0.000 0.291 330 T C 0.130 174.788 174.700 -0.069 0.000 0.981 330 T CA 0.475 62.522 62.100 -0.089 0.000 1.174 330 T CB 0.265 69.064 68.868 -0.115 0.000 0.929 330 T HN 1.374 nan 8.240 nan 0.000 0.532 331 V N 1.930 121.809 119.914 -0.057 0.000 3.046 331 V HA 0.746 4.865 4.120 -0.002 0.000 0.316 331 V C -2.710 173.370 176.094 -0.023 0.000 1.104 331 V CA -3.054 59.222 62.300 -0.040 0.000 1.006 331 V CB 0.899 32.699 31.823 -0.039 0.000 1.058 331 V HN 0.495 nan 8.190 nan 0.000 0.440 332 P HA 0.136 nan 4.420 nan 0.000 0.264 332 P C -0.824 176.493 177.300 0.028 0.000 1.183 332 P CA 0.476 63.587 63.100 0.019 0.000 0.763 332 P CB -0.041 31.669 31.700 0.016 0.000 0.807 333 H N 5.433 124.491 119.070 -0.019 0.000 2.476 333 H HA 0.168 4.722 4.556 -0.002 0.000 0.328 333 H C -1.507 173.822 175.328 0.002 0.000 1.073 333 H CA -2.217 53.821 56.048 -0.016 0.000 1.229 333 H CB 1.616 31.362 29.762 -0.028 0.000 1.432 333 H HN 0.297 nan 8.280 nan 0.000 0.477 334 P HA -0.106 nan 4.420 nan 0.000 0.226 334 P C -0.018 177.385 177.300 0.171 0.000 1.146 334 P CA 1.156 64.281 63.100 0.041 0.000 0.773 334 P CB 0.484 32.144 31.700 -0.066 0.000 0.772 335 N N -1.107 117.844 118.700 0.418 0.000 2.171 335 N HA 0.227 4.966 4.740 -0.002 0.000 0.212 335 N C 0.167 175.748 175.510 0.119 0.000 1.184 335 N CA -0.246 52.939 53.050 0.225 0.000 0.888 335 N CB 0.629 39.233 38.487 0.196 0.000 1.038 335 N HN 0.132 nan 8.380 nan 0.000 0.517 336 I N 0.857 121.510 120.570 0.139 0.000 2.465 336 I HA 0.230 4.398 4.170 -0.002 0.000 0.291 336 I C -0.443 175.743 176.117 0.115 0.000 1.014 336 I CA -0.714 60.626 61.300 0.067 0.000 1.093 336 I CB 2.160 40.140 38.000 -0.034 0.000 1.267 336 I HN -0.004 nan 8.210 nan 0.000 0.431 337 E N 6.056 126.329 120.200 0.123 0.000 2.179 337 E HA 0.359 4.708 4.350 -0.002 0.000 0.275 337 E C -1.045 175.673 176.600 0.196 0.000 0.945 337 E CA -0.568 55.913 56.400 0.135 0.000 0.792 337 E CB 1.394 31.155 29.700 0.102 0.000 1.125 337 E HN 0.542 nan 8.360 nan 0.000 0.397 338 E N 2.651 122.991 120.200 0.234 0.000 2.133 338 E HA 0.353 4.702 4.350 -0.002 0.000 0.274 338 E C -1.238 175.531 176.600 0.280 0.000 0.930 338 E CA -0.748 55.876 56.400 0.372 0.000 0.770 338 E CB 2.076 32.058 29.700 0.471 0.000 1.104 338 E HN 0.203 nan 8.360 nan 0.000 0.403 339 V N 2.400 122.397 119.914 0.138 0.000 2.483 339 V HA 0.460 4.579 4.120 -0.002 0.000 0.297 339 V C -0.025 175.782 176.094 -0.478 0.000 1.027 339 V CA -0.973 61.281 62.300 -0.076 0.000 0.855 339 V CB 1.551 33.332 31.823 -0.069 0.000 0.995 339 V HN 0.800 nan 8.190 nan 0.000 0.424 340 A N 5.647 128.087 122.820 -0.633 0.000 2.425 340 A HA 0.684 5.003 4.320 -0.002 0.000 0.249 340 A C -0.098 177.179 177.584 -0.513 0.000 1.084 340 A CA -0.182 51.234 52.037 -1.036 0.000 0.781 340 A CB 0.197 18.860 19.000 -0.562 0.000 1.019 340 A HN 0.830 nan 8.150 nan 0.000 0.490 341 L N 1.841 122.787 121.223 -0.461 0.000 2.466 341 L HA 0.455 4.794 4.340 -0.002 0.000 0.257 341 L C 1.072 177.862 176.870 -0.133 0.000 1.189 341 L CA 0.026 54.733 54.840 -0.220 0.000 0.813 341 L CB 1.159 43.143 42.059 -0.126 0.000 1.118 341 L HN 0.983 nan 8.230 nan 0.000 0.471 342 S N -1.412 114.244 115.700 -0.074 0.000 2.851 342 S HA 0.316 4.785 4.470 -0.002 0.000 0.313 342 S C 0.406 174.997 174.600 -0.014 0.000 1.163 342 S CA -0.483 57.693 58.200 -0.041 0.000 0.850 342 S CB 1.411 64.586 63.200 -0.041 0.000 1.245 342 S HN 0.423 nan 8.310 nan 0.000 0.558 343 S N 0.665 116.361 115.700 -0.007 0.000 2.555 343 S HA 0.121 4.590 4.470 -0.002 0.000 0.230 343 S C 0.385 174.984 174.600 -0.002 0.000 0.978 343 S CA 0.437 58.638 58.200 0.001 0.000 0.934 343 S CB -0.480 62.720 63.200 0.001 0.000 0.766 343 S HN 0.756 nan 8.310 nan 0.000 0.533 344 T N 2.518 117.065 114.554 -0.011 0.000 2.743 344 T HA 0.609 4.958 4.350 -0.002 0.000 0.293 344 T C 0.306 174.995 174.700 -0.018 0.000 0.945 344 T CA -0.119 61.973 62.100 -0.014 0.000 1.030 344 T CB 1.239 70.096 68.868 -0.019 0.000 0.912 344 T HN 0.408 nan 8.240 nan 0.000 0.483 345 G N 2.442 111.233 108.800 -0.014 0.000 2.343 345 G HA2 0.229 4.188 3.960 -0.002 0.000 0.298 345 G HA3 0.229 4.188 3.960 -0.002 0.000 0.298 345 G C -0.020 174.874 174.900 -0.010 0.000 1.644 345 G CA -0.771 44.318 45.100 -0.019 0.000 0.958 345 G HN 0.458 nan 8.290 nan 0.000 0.702 346 E N 0.291 120.482 120.200 -0.015 0.000 2.489 346 E HA 0.123 4.472 4.350 -0.002 0.000 0.193 346 E C 0.693 177.293 176.600 -0.001 0.000 1.057 346 E CA 0.255 56.650 56.400 -0.008 0.000 0.866 346 E CB 0.568 30.260 29.700 -0.013 0.000 0.916 346 E HN 0.525 nan 8.360 nan 0.000 0.500 347 I N 2.636 123.208 120.570 0.003 0.000 2.420 347 I HA 0.261 4.430 4.170 -0.002 0.000 0.282 347 I C -2.532 173.626 176.117 0.070 0.000 1.019 347 I CA -2.614 58.699 61.300 0.021 0.000 1.130 347 I CB 1.905 39.901 38.000 -0.006 0.000 1.262 347 I HN -0.314 nan 8.210 nan 0.000 0.454 348 P HA 0.057 nan 4.420 nan 0.000 0.265 348 P C -0.968 176.465 177.300 0.223 0.000 1.193 348 P CA 0.247 63.408 63.100 0.101 0.000 0.765 348 P CB 0.258 31.985 31.700 0.045 0.000 0.823 349 F N 4.564 124.532 119.950 0.030 0.000 3.051 349 F HA 0.261 4.787 4.527 -0.002 0.000 0.363 349 F C -0.824 175.096 175.800 0.201 0.000 1.257 349 F CA -0.648 57.421 58.000 0.116 0.000 1.126 349 F CB 0.356 39.427 39.000 0.118 0.000 1.476 349 F HN 0.259 nan 8.300 nan 0.000 0.576 350 Y N 4.510 124.549 120.300 -0.435 0.000 3.001 350 Y HA -0.124 4.425 4.550 -0.002 0.000 0.207 350 Y C 1.463 177.254 175.900 -0.182 0.000 1.231 350 Y CA 1.581 59.457 58.100 -0.373 0.000 1.024 350 Y CB -1.174 36.942 38.460 -0.573 0.000 1.267 350 Y HN 1.119 nan 8.280 nan 0.000 0.501 351 G N -2.064 106.725 108.800 -0.019 0.000 2.383 351 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.229 351 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.229 351 G C 0.890 175.811 174.900 0.034 0.000 1.089 351 G CA 0.368 45.471 45.100 0.006 0.000 0.640 351 G HN 0.316 nan 8.290 nan 0.000 0.510 352 K N 0.723 121.166 120.400 0.072 0.000 2.720 352 K HA 0.879 5.198 4.320 -0.002 0.000 0.281 352 K C 0.333 177.003 176.600 0.116 0.000 1.019 352 K CA 0.244 56.580 56.287 0.082 0.000 1.088 352 K CB 0.959 33.514 32.500 0.091 0.000 1.449 352 K HN 1.060 nan 8.250 nan 0.000 0.542 353 A N 0.304 123.181 122.820 0.096 0.000 2.515 353 A HA 0.710 5.029 4.320 -0.002 0.000 0.296 353 A C -1.065 176.542 177.584 0.038 0.000 1.094 353 A CA -0.731 51.356 52.037 0.082 0.000 0.718 353 A CB 1.042 20.062 19.000 0.033 0.000 1.307 353 A HN 0.519 nan 8.150 nan 0.000 0.408 354 I N 1.687 122.256 120.570 -0.002 0.000 2.382 354 I HA 0.308 4.477 4.170 -0.002 0.000 0.286 354 I C -2.548 173.517 176.117 -0.087 0.000 1.002 354 I CA -2.107 59.138 61.300 -0.093 0.000 1.135 354 I CB 2.332 40.218 38.000 -0.189 0.000 1.288 354 I HN 0.311 nan 8.210 nan 0.000 0.448 355 P HA 0.220 nan 4.420 nan 0.000 0.271 355 P C 1.030 178.272 177.300 -0.097 0.000 1.233 355 P CA -0.033 63.019 63.100 -0.079 0.000 0.764 355 P CB 0.667 32.322 31.700 -0.075 0.000 0.825 356 I N 2.114 122.638 120.570 -0.077 0.000 2.399 356 I HA -0.278 3.891 4.170 -0.002 0.000 0.254 356 I C 2.195 178.259 176.117 -0.088 0.000 1.146 356 I CA 1.393 62.645 61.300 -0.081 0.000 1.412 356 I CB -0.285 37.684 38.000 -0.052 0.000 1.076 356 I HN 0.510 nan 8.210 nan 0.000 0.432 357 E N 1.240 121.396 120.200 -0.074 0.000 2.110 357 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 357 E C 2.075 178.620 176.600 -0.091 0.000 0.988 357 E CA 2.093 58.454 56.400 -0.064 0.000 0.804 357 E CB -0.122 29.550 29.700 -0.045 0.000 0.745 357 E HN 0.584 nan 8.360 nan 0.000 0.458 358 T N -1.096 113.378 114.554 -0.133 0.000 3.051 358 T HA -0.063 4.285 4.350 -0.002 0.000 0.269 358 T C 1.906 176.364 174.700 -0.403 0.000 1.127 358 T CA 1.188 63.174 62.100 -0.190 0.000 1.107 358 T CB -0.444 68.308 68.868 -0.194 0.000 0.898 358 T HN 0.433 nan 8.240 nan 0.000 0.517 359 I N -4.152 116.194 120.570 -0.372 0.000 4.541 359 I HA 0.491 4.660 4.170 -0.002 0.000 0.337 359 I C 1.705 177.729 176.117 -0.154 0.000 1.338 359 I CA -0.707 60.275 61.300 -0.530 0.000 1.244 359 I CB 0.114 37.841 38.000 -0.455 0.000 1.417 359 I HN -0.088 nan 8.210 nan 0.000 0.501 360 K N 2.333 122.680 120.400 -0.088 0.000 2.228 360 K HA -0.007 4.312 4.320 -0.002 0.000 0.205 360 K C 0.975 177.591 176.600 0.026 0.000 1.045 360 K CA 1.649 57.921 56.287 -0.025 0.000 0.931 360 K CB 0.044 32.530 32.500 -0.022 0.000 0.727 360 K HN 0.674 nan 8.250 nan 0.000 0.458 361 G N -2.367 106.479 108.800 0.077 0.000 2.921 361 G HA2 0.506 4.465 3.960 -0.002 0.000 0.291 361 G HA3 0.506 4.465 3.960 -0.002 0.000 0.291 361 G C -0.378 174.648 174.900 0.210 0.000 1.370 361 G CA -0.371 44.793 45.100 0.106 0.000 0.847 361 G HN 0.383 nan 8.290 nan 0.000 0.532 362 G N -0.774 108.087 108.800 0.102 0.000 2.697 362 G HA2 -0.099 3.859 3.960 -0.002 0.000 0.240 362 G HA3 -0.099 3.859 3.960 -0.002 0.000 0.240 362 G C -0.330 174.518 174.900 -0.087 0.000 1.346 362 G CA 0.028 45.129 45.100 0.001 0.000 0.887 362 G HN 0.778 nan 8.290 nan 0.000 0.569 363 R N 0.484 120.791 120.500 -0.321 0.000 2.387 363 R HA 0.633 4.971 4.340 -0.002 0.000 0.314 363 R C -0.505 175.535 176.300 -0.434 0.000 0.958 363 R CA -0.753 55.236 56.100 -0.184 0.000 0.846 363 R CB 1.480 31.736 30.300 -0.073 0.000 1.147 363 R HN 0.659 nan 8.270 nan 0.000 0.447 364 H N 2.035 121.219 119.070 0.191 0.000 2.961 364 H HA 0.334 4.889 4.556 -0.002 0.000 0.371 364 H C -1.338 173.780 175.328 -0.350 0.000 1.190 364 H CA -0.967 55.076 56.048 -0.008 0.000 1.138 364 H CB 2.532 32.255 29.762 -0.065 0.000 1.816 364 H HN 0.210 nan 8.280 nan 0.000 0.551 365 L N 2.748 123.651 121.223 -0.533 0.000 2.356 365 L HA 0.495 4.833 4.340 -0.002 0.000 0.277 365 L C -1.184 175.400 176.870 -0.477 0.000 0.996 365 L CA -0.359 53.971 54.840 -0.849 0.000 0.822 365 L CB 0.822 42.036 42.059 -1.408 0.000 1.256 365 L HN 0.493 nan 8.230 nan 0.000 0.413 366 I N 5.474 125.797 120.570 -0.412 0.000 2.389 366 I HA 0.327 4.495 4.170 -0.002 0.000 0.288 366 I C -0.917 175.084 176.117 -0.193 0.000 0.999 366 I CA -0.336 60.817 61.300 -0.245 0.000 1.129 366 I CB 1.240 39.120 38.000 -0.200 0.000 1.288 366 I HN 0.468 nan 8.210 nan 0.000 0.444 367 F N 4.889 124.888 119.950 0.082 0.000 2.411 367 F HA 0.393 4.919 4.527 -0.002 0.000 0.350 367 F C 0.413 176.341 175.800 0.213 0.000 1.114 367 F CA -0.186 57.892 58.000 0.130 0.000 1.135 367 F CB 1.055 40.117 39.000 0.104 0.000 1.120 367 F HN 0.404 nan 8.300 nan 0.000 0.495 368 C N 2.739 122.290 119.300 0.419 0.000 2.595 368 C HA 0.268 4.727 4.460 -0.002 0.000 0.338 368 C C 1.422 176.631 174.990 0.365 0.000 1.219 368 C CA -0.557 58.713 59.018 0.420 0.000 1.811 368 C CB 1.470 29.459 27.740 0.416 0.000 2.313 368 C HN 0.909 nan 8.230 nan 0.000 0.499 369 H N 0.038 119.238 119.070 0.217 0.000 2.551 369 H HA 0.142 4.696 4.556 -0.002 0.000 0.266 369 H C 0.344 175.734 175.328 0.103 0.000 0.964 369 H CA 0.901 57.031 56.048 0.136 0.000 1.180 369 H CB 0.038 29.875 29.762 0.126 0.000 1.408 369 H HN 0.599 nan 8.280 nan 0.000 0.563 370 S N -0.479 115.036 115.700 -0.308 0.000 2.588 370 S HA 0.374 4.843 4.470 -0.002 0.000 0.275 370 S C 0.414 174.895 174.600 -0.199 0.000 1.130 370 S CA -0.977 57.011 58.200 -0.352 0.000 0.855 370 S CB 2.851 65.709 63.200 -0.570 0.000 1.116 370 S HN 0.142 nan 8.310 nan 0.000 0.472 371 K N 0.975 121.191 120.400 -0.307 0.000 2.148 371 K HA -0.040 4.278 4.320 -0.002 0.000 0.204 371 K C 1.971 178.394 176.600 -0.295 0.000 1.050 371 K CA 1.097 57.075 56.287 -0.514 0.000 0.942 371 K CB -0.197 31.736 32.500 -0.945 0.000 0.724 371 K HN 0.640 nan 8.250 nan 0.000 0.446 372 K N 2.011 122.285 120.400 -0.210 0.000 2.009 372 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 372 K C 1.828 178.405 176.600 -0.038 0.000 1.049 372 K CA 1.603 57.824 56.287 -0.111 0.000 0.929 372 K CB 0.074 32.517 32.500 -0.095 0.000 0.714 372 K HN 0.014 nan 8.250 nan 0.000 0.440 373 K N 0.108 120.501 120.400 -0.013 0.000 2.097 373 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 373 K C 2.268 178.936 176.600 0.113 0.000 1.050 373 K CA 1.344 57.672 56.287 0.067 0.000 0.938 373 K CB -0.159 32.428 32.500 0.145 0.000 0.718 373 K HN 0.283 nan 8.250 nan 0.000 0.442 374 C N 1.504 120.872 119.300 0.112 0.000 2.425 374 C HA -0.108 4.351 4.460 -0.002 0.000 0.277 374 C C 2.168 177.249 174.990 0.152 0.000 1.280 374 C CA 0.699 59.816 59.018 0.165 0.000 1.744 374 C CB -0.655 27.225 27.740 0.234 0.000 1.989 374 C HN 0.466 nan 8.230 nan 0.000 0.491 375 D N 0.367 120.841 120.400 0.124 0.000 2.183 375 D HA -0.078 4.560 4.640 -0.002 0.000 0.203 375 D C 2.120 178.463 176.300 0.073 0.000 0.969 375 D CA 1.001 55.067 54.000 0.110 0.000 0.842 375 D CB -0.357 40.494 40.800 0.084 0.000 0.957 375 D HN 0.632 nan 8.370 nan 0.000 0.484 376 E N 0.532 120.768 120.200 0.060 0.000 2.028 376 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 376 E C 2.342 178.978 176.600 0.061 0.000 0.988 376 E CA 0.252 56.681 56.400 0.049 0.000 0.799 376 E CB -0.029 29.693 29.700 0.037 0.000 0.755 376 E HN 0.180 nan 8.360 nan 0.000 0.447 377 L N 0.797 122.072 121.223 0.087 0.000 1.989 377 L HA -0.226 4.113 4.340 -0.002 0.000 0.211 377 L C 2.576 179.484 176.870 0.063 0.000 1.071 377 L CA 1.297 56.192 54.840 0.092 0.000 0.749 377 L CB -0.442 41.702 42.059 0.141 0.000 0.890 377 L HN 0.168 nan 8.230 nan 0.000 0.431 378 A N -0.324 122.537 122.820 0.069 0.000 1.917 378 A HA -0.292 4.026 4.320 -0.002 0.000 0.219 378 A C 2.397 180.005 177.584 0.040 0.000 1.182 378 A CA 2.141 54.209 52.037 0.052 0.000 0.633 378 A CB -0.839 18.200 19.000 0.064 0.000 0.819 378 A HN 0.569 nan 8.150 nan 0.000 0.448 379 A N -0.342 122.504 122.820 0.043 0.000 1.841 379 A HA -0.160 4.159 4.320 -0.002 0.000 0.214 379 A C 2.142 179.741 177.584 0.025 0.000 1.195 379 A CA 2.069 54.126 52.037 0.032 0.000 0.611 379 A CB -0.581 18.438 19.000 0.032 0.000 0.835 379 A HN 0.572 nan 8.150 nan 0.000 0.443 380 K N -0.257 120.160 120.400 0.028 0.000 2.044 380 K HA -0.161 4.158 4.320 -0.002 0.000 0.210 380 K C 1.893 178.502 176.600 0.014 0.000 1.049 380 K CA 1.812 58.112 56.287 0.021 0.000 0.927 380 K CB -0.400 32.116 32.500 0.027 0.000 0.713 380 K HN 0.463 nan 8.250 nan 0.000 0.443 381 L N 0.476 121.707 121.223 0.014 0.000 2.131 381 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 381 L C 2.490 179.363 176.870 0.006 0.000 1.092 381 L CA 1.070 55.912 54.840 0.003 0.000 0.759 381 L CB -0.279 41.778 42.059 -0.003 0.000 0.903 381 L HN 0.196 nan 8.230 nan 0.000 0.435 382 S N -0.157 115.550 115.700 0.012 0.000 2.406 382 S HA -0.062 4.407 4.470 -0.002 0.000 0.228 382 S C 1.829 176.434 174.600 0.009 0.000 1.020 382 S CA 1.018 59.225 58.200 0.012 0.000 0.965 382 S CB -0.246 62.963 63.200 0.015 0.000 0.798 382 S HN 0.583 nan 8.310 nan 0.000 0.488 383 G N 0.037 108.843 108.800 0.010 0.000 2.882 383 G HA2 0.091 4.050 3.960 -0.002 0.000 0.206 383 G HA3 0.091 4.050 3.960 -0.002 0.000 0.206 383 G C 0.621 175.524 174.900 0.005 0.000 1.155 383 G CA 0.280 45.385 45.100 0.008 0.000 0.800 383 G HN 0.365 nan 8.290 nan 0.000 0.524 384 L N -0.590 120.635 121.223 0.003 0.000 3.016 384 L HA 0.399 4.738 4.340 -0.002 0.000 0.267 384 L C 1.650 178.520 176.870 -0.001 0.000 1.182 384 L CA 0.478 55.318 54.840 -0.001 0.000 0.997 384 L CB 0.575 42.631 42.059 -0.005 0.000 1.354 384 L HN 0.243 nan 8.230 nan 0.000 0.569 385 G N -0.024 108.777 108.800 0.002 0.000 2.143 385 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.249 385 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.249 385 G C 0.165 175.068 174.900 0.005 0.000 0.981 385 G CA 0.203 45.305 45.100 0.004 0.000 0.665 385 G HN 0.221 nan 8.290 nan 0.000 0.528 386 L N 0.059 121.285 121.223 0.005 0.000 2.322 386 L HA 0.453 4.791 4.340 -0.002 0.000 0.279 386 L C 0.491 177.370 176.870 0.014 0.000 1.036 386 L CA -1.130 53.715 54.840 0.009 0.000 0.807 386 L CB 1.459 43.519 42.059 0.001 0.000 1.226 386 L HN 0.109 nan 8.230 nan 0.000 0.433 387 N N 2.509 121.222 118.700 0.021 0.000 2.605 387 N HA 0.312 5.050 4.740 -0.002 0.000 0.258 387 N C -0.756 174.771 175.510 0.029 0.000 1.156 387 N CA -0.107 52.957 53.050 0.024 0.000 1.008 387 N CB 0.494 38.996 38.487 0.025 0.000 1.354 387 N HN 0.661 nan 8.380 nan 0.000 0.509 388 A N 2.360 125.194 122.820 0.024 0.000 2.304 388 A HA 0.643 4.961 4.320 -0.002 0.000 0.323 388 A C -0.489 177.110 177.584 0.026 0.000 1.195 388 A CA -0.675 51.376 52.037 0.024 0.000 0.826 388 A CB 0.867 19.877 19.000 0.017 0.000 1.184 388 A HN 0.503 nan 8.150 nan 0.000 0.496 389 V N -0.293 119.638 119.914 0.028 0.000 2.709 389 V HA 0.915 5.034 4.120 -0.002 0.000 0.308 389 V C 0.079 176.191 176.094 0.030 0.000 1.062 389 V CA -0.490 61.826 62.300 0.026 0.000 0.901 389 V CB 1.098 32.938 31.823 0.027 0.000 1.003 389 V HN 1.590 nan 8.190 nan 0.000 0.425 390 A N 3.943 126.777 122.820 0.024 0.000 2.310 390 A HA 0.849 5.168 4.320 -0.002 0.000 0.299 390 A C -1.102 176.436 177.584 -0.077 0.000 1.147 390 A CA -0.546 51.511 52.037 0.035 0.000 0.818 390 A CB 0.895 19.964 19.000 0.115 0.000 1.096 390 A HN 1.600 nan 8.150 nan 0.000 0.495 391 Y N 1.914 122.093 120.300 -0.202 0.000 2.470 391 Y HA 0.609 5.158 4.550 -0.002 0.000 0.341 391 Y C -1.062 174.697 175.900 -0.235 0.000 1.021 391 Y CA -0.764 57.122 58.100 -0.357 0.000 1.025 391 Y CB 1.526 39.844 38.460 -0.236 0.000 1.266 391 Y HN 0.880 nan 8.280 nan 0.000 0.448 392 Y N 1.720 121.471 120.300 -0.916 0.000 2.895 392 Y HA 0.440 4.989 4.550 -0.002 0.000 0.339 392 Y C -0.890 174.644 175.900 -0.610 0.000 1.363 392 Y CA -1.927 55.838 58.100 -0.559 0.000 1.085 392 Y CB 0.492 38.818 38.460 -0.224 0.000 1.500 392 Y HN 0.702 nan 8.280 nan 0.000 0.442 393 R N 1.171 121.652 120.500 -0.031 0.000 2.481 393 R HA 0.281 4.620 4.340 -0.002 0.000 0.291 393 R C 1.040 177.311 176.300 -0.048 0.000 0.934 393 R CA 2.295 58.366 56.100 -0.048 0.000 1.116 393 R CB -0.613 29.691 30.300 0.005 0.000 0.895 393 R HN 1.438 nan 8.270 nan 0.000 0.410 394 G N 3.629 112.368 108.800 -0.102 0.000 2.345 394 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 394 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 394 G C 0.185 175.007 174.900 -0.130 0.000 1.058 394 G CA 0.017 45.073 45.100 -0.074 0.000 0.632 394 G HN 0.516 nan 8.290 nan 0.000 0.508 395 L N 1.604 122.647 121.223 -0.301 0.000 2.461 395 L HA 0.405 4.744 4.340 -0.002 0.000 0.272 395 L C 0.549 177.356 176.870 -0.105 0.000 1.197 395 L CA -0.319 54.340 54.840 -0.303 0.000 0.836 395 L CB 0.423 42.119 42.059 -0.606 0.000 1.105 395 L HN 0.280 nan 8.230 nan 0.000 0.477 396 D N 0.634 121.030 120.400 -0.007 0.000 2.383 396 D HA 0.091 4.730 4.640 -0.002 0.000 0.252 396 D C 0.889 177.284 176.300 0.160 0.000 1.166 396 D CA -0.282 53.757 54.000 0.064 0.000 0.879 396 D CB 1.481 42.298 40.800 0.029 0.000 1.164 396 D HN 0.250 nan 8.370 nan 0.000 0.462 397 V N 2.762 122.768 119.914 0.153 0.000 2.982 397 V HA -0.182 3.936 4.120 -0.002 0.000 0.265 397 V C 1.975 178.059 176.094 -0.017 0.000 1.122 397 V CA 1.478 63.796 62.300 0.029 0.000 1.143 397 V CB -0.574 31.230 31.823 -0.033 0.000 0.726 397 V HN 0.516 nan 8.190 nan 0.000 0.507 398 S N 0.569 116.282 115.700 0.021 0.000 2.489 398 S HA -0.099 4.370 4.470 -0.002 0.000 0.228 398 S C 2.096 176.701 174.600 0.009 0.000 0.995 398 S CA 1.204 59.410 58.200 0.009 0.000 0.934 398 S CB 0.032 63.239 63.200 0.013 0.000 0.771 398 S HN 0.686 nan 8.310 nan 0.000 0.522 399 V N 0.234 120.163 119.914 0.025 0.000 2.688 399 V HA 0.043 4.161 4.120 -0.002 0.000 0.256 399 V C 0.770 176.872 176.094 0.014 0.000 1.084 399 V CA 1.082 63.397 62.300 0.025 0.000 1.103 399 V CB -0.923 30.928 31.823 0.047 0.000 0.688 399 V HN 0.415 nan 8.190 nan 0.000 0.480 400 I N 4.203 124.766 120.570 -0.011 0.000 2.308 400 I HA 0.273 4.441 4.170 -0.002 0.000 0.293 400 I C -1.938 174.178 176.117 -0.001 0.000 1.078 400 I CA -1.775 59.521 61.300 -0.006 0.000 1.292 400 I CB 0.909 38.885 38.000 -0.040 0.000 1.423 400 I HN 0.210 nan 8.210 nan 0.000 0.493 401 P HA -0.040 nan 4.420 nan 0.000 0.266 401 P C 0.764 178.039 177.300 -0.041 0.000 1.215 401 P CA 0.043 63.135 63.100 -0.014 0.000 0.763 401 P CB 1.042 32.738 31.700 -0.006 0.000 0.806 402 T N 0.904 115.427 114.554 -0.051 0.000 3.025 402 T HA -0.036 4.313 4.350 -0.002 0.000 0.270 402 T C 0.695 175.336 174.700 -0.099 0.000 1.126 402 T CA 1.207 63.255 62.100 -0.086 0.000 1.105 402 T CB -0.125 68.701 68.868 -0.070 0.000 0.884 402 T HN 0.512 nan 8.240 nan 0.000 0.522 403 S N -1.795 113.862 115.700 -0.071 0.000 2.607 403 S HA 0.622 5.090 4.470 -0.002 0.000 0.273 403 S C -0.176 174.395 174.600 -0.047 0.000 1.148 403 S CA 0.243 58.403 58.200 -0.067 0.000 0.833 403 S CB 1.163 64.331 63.200 -0.053 0.000 1.130 403 S HN 1.226 nan 8.310 nan 0.000 0.470 404 G N 2.271 111.044 108.800 -0.045 0.000 2.795 404 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.664 404 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.664 404 G C -1.297 173.591 174.900 -0.020 0.000 1.381 404 G CA -0.284 44.800 45.100 -0.027 0.000 0.853 404 G HN 0.822 nan 8.290 nan 0.000 0.545 405 D N -0.914 119.484 120.400 -0.003 0.000 2.423 405 D HA 0.515 5.154 4.640 -0.002 0.000 0.238 405 D C 0.586 176.905 176.300 0.033 0.000 1.142 405 D CA 1.223 55.233 54.000 0.017 0.000 0.884 405 D CB 1.625 42.443 40.800 0.029 0.000 1.199 405 D HN 1.245 nan 8.370 nan 0.000 0.438 406 V N 2.089 122.041 119.914 0.063 0.000 3.155 406 V HA 0.328 4.446 4.120 -0.002 0.000 0.272 406 V C -1.755 174.413 176.094 0.124 0.000 1.639 406 V CA -0.678 61.670 62.300 0.081 0.000 1.006 406 V CB 1.674 33.543 31.823 0.077 0.000 1.244 406 V HN 0.450 nan 8.190 nan 0.000 0.458 407 I N 5.380 126.005 120.570 0.093 0.000 2.448 407 I HA 0.449 4.618 4.170 -0.002 0.000 0.281 407 I C -0.576 175.551 176.117 0.017 0.000 1.027 407 I CA -0.847 60.494 61.300 0.068 0.000 1.111 407 I CB 1.905 39.926 38.000 0.035 0.000 1.236 407 I HN 0.352 nan 8.210 nan 0.000 0.452 408 V N 7.188 127.083 119.914 -0.031 0.000 2.385 408 V HA 0.230 4.349 4.120 -0.002 0.000 0.269 408 V C 0.218 176.222 176.094 -0.150 0.000 1.043 408 V CA -0.564 61.696 62.300 -0.067 0.000 0.906 408 V CB 1.482 33.270 31.823 -0.058 0.000 0.995 408 V HN 0.376 nan 8.190 nan 0.000 0.467 409 V N 5.272 125.153 119.914 -0.056 0.000 2.318 409 V HA 0.799 4.918 4.120 -0.002 0.000 0.271 409 V C 0.451 176.561 176.094 0.027 0.000 1.030 409 V CA -0.061 62.223 62.300 -0.027 0.000 0.844 409 V CB 0.765 32.620 31.823 0.053 0.000 1.015 409 V HN 1.001 nan 8.190 nan 0.000 0.460 410 A N 3.958 126.752 122.820 -0.043 0.000 2.530 410 A HA 0.971 5.290 4.320 -0.002 0.000 0.288 410 A C 0.139 177.845 177.584 0.203 0.000 1.172 410 A CA -0.200 51.888 52.037 0.085 0.000 0.733 410 A CB 1.914 20.944 19.000 0.050 0.000 1.320 410 A HN 0.743 nan 8.150 nan 0.000 0.419 411 T N -2.207 112.521 114.554 0.290 0.000 2.888 411 T HA 0.358 4.707 4.350 -0.002 0.000 0.283 411 T C 0.059 175.003 174.700 0.407 0.000 1.013 411 T CA -0.046 62.245 62.100 0.317 0.000 0.938 411 T CB 0.304 69.284 68.868 0.187 0.000 1.298 411 T HN 0.395 nan 8.240 nan 0.000 0.580 412 D N 0.293 120.853 120.400 0.266 0.000 2.407 412 D HA 0.066 4.705 4.640 -0.002 0.000 0.234 412 D C 1.785 178.207 176.300 0.203 0.000 1.029 412 D CA 0.491 54.611 54.000 0.200 0.000 0.937 412 D CB -0.376 40.470 40.800 0.076 0.000 0.882 412 D HN 0.679 nan 8.370 nan 0.000 0.531 413 A N -0.089 122.864 122.820 0.222 0.000 2.239 413 A HA -0.017 4.302 4.320 -0.002 0.000 0.209 413 A C 1.540 179.261 177.584 0.227 0.000 1.171 413 A CA 0.425 52.579 52.037 0.195 0.000 0.768 413 A CB 0.086 19.185 19.000 0.166 0.000 0.790 413 A HN 0.173 nan 8.150 nan 0.000 0.478 414 L N -1.778 119.607 121.223 0.270 0.000 3.358 414 L HA 0.379 4.717 4.340 -0.002 0.000 0.301 414 L C 1.347 178.456 176.870 0.399 0.000 1.276 414 L CA 0.239 55.185 54.840 0.177 0.000 1.028 414 L CB -0.061 41.996 42.059 -0.004 0.000 1.421 414 L HN 0.459 nan 8.230 nan 0.000 0.604 415 M N -0.696 119.111 119.600 0.345 0.000 2.254 415 M HA 0.020 4.499 4.480 -0.002 0.000 0.265 415 M C 0.466 176.880 176.300 0.190 0.000 1.066 415 M CA 1.483 56.912 55.300 0.214 0.000 1.123 415 M CB 0.149 32.758 32.600 0.015 0.000 1.388 415 M HN 0.376 nan 8.290 nan 0.000 0.425 416 T N -4.383 110.291 114.554 0.199 0.000 2.916 416 T HA 0.612 4.961 4.350 -0.002 0.000 0.292 416 T C 0.825 175.653 174.700 0.213 0.000 1.055 416 T CA -0.189 62.029 62.100 0.196 0.000 1.009 416 T CB 1.597 70.585 68.868 0.199 0.000 1.118 416 T HN 0.429 nan 8.240 nan 0.000 0.497 417 G N 0.638 109.559 108.800 0.202 0.000 2.249 417 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.269 417 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.269 417 G C -0.047 174.907 174.900 0.090 0.000 0.979 417 G CA 0.784 46.003 45.100 0.198 0.000 0.644 417 G HN 1.007 nan 8.290 nan 0.000 0.546 418 F N 2.110 122.039 119.950 -0.035 0.000 2.396 418 F HA 0.606 5.132 4.527 -0.002 0.000 0.343 418 F C 0.315 176.062 175.800 -0.089 0.000 1.104 418 F CA -0.054 57.874 58.000 -0.119 0.000 1.161 418 F CB 1.589 40.554 39.000 -0.058 0.000 1.146 418 F HN -0.072 nan 8.300 nan 0.000 0.522 419 T N 4.994 118.932 114.554 -1.027 0.000 2.912 419 T HA 0.341 4.690 4.350 -0.002 0.000 0.326 419 T C 0.673 174.630 174.700 -1.238 0.000 1.080 419 T CA -0.328 61.285 62.100 -0.812 0.000 1.000 419 T CB 0.916 69.418 68.868 -0.612 0.000 1.008 419 T HN 0.825 nan 8.240 nan 0.000 0.473 420 G N 1.523 109.685 108.800 -1.064 0.000 3.233 420 G HA2 0.233 4.191 3.960 -0.002 0.000 0.234 420 G HA3 0.233 4.191 3.960 -0.002 0.000 0.234 420 G C 0.286 174.471 174.900 -1.191 0.000 1.137 420 G CA -0.407 43.973 45.100 -1.200 0.000 0.763 420 G HN 0.725 nan 8.290 nan 0.000 0.549 421 D N -0.731 119.202 120.400 -0.778 0.000 2.828 421 D HA -0.184 4.455 4.640 -0.002 0.000 0.241 421 D C -0.792 175.210 176.300 -0.497 0.000 1.142 421 D CA 0.402 54.104 54.000 -0.497 0.000 0.755 421 D CB -1.669 38.899 40.800 -0.387 0.000 1.014 421 D HN 0.128 nan 8.370 nan 0.000 0.420 422 F N 0.674 120.553 119.950 -0.120 0.000 2.408 422 F HA 0.327 4.853 4.527 -0.002 0.000 0.344 422 F C 1.827 177.550 175.800 -0.128 0.000 1.112 422 F CA -1.022 56.903 58.000 -0.124 0.000 1.096 422 F CB 1.074 40.036 39.000 -0.063 0.000 1.129 422 F HN -0.128 nan 8.300 nan 0.000 0.486 423 D N 0.377 120.766 120.400 -0.019 0.000 2.224 423 D HA -0.047 4.592 4.640 -0.002 0.000 0.205 423 D C 0.783 177.120 176.300 0.062 0.000 0.965 423 D CA 1.062 55.027 54.000 -0.057 0.000 0.852 423 D CB 0.305 40.983 40.800 -0.203 0.000 0.947 423 D HN 0.461 nan 8.370 nan 0.000 0.494 424 S N -1.285 114.493 115.700 0.130 0.000 2.643 424 S HA 0.550 5.018 4.470 -0.002 0.000 0.270 424 S C -1.294 173.397 174.600 0.152 0.000 1.166 424 S CA -0.847 57.471 58.200 0.195 0.000 0.815 424 S CB 2.221 65.586 63.200 0.276 0.000 1.139 424 S HN -0.182 nan 8.310 nan 0.000 0.472 425 V N 1.276 121.281 119.914 0.152 0.000 2.733 425 V HA 0.536 4.654 4.120 -0.002 0.000 0.306 425 V C -1.151 174.989 176.094 0.076 0.000 1.084 425 V CA -0.557 61.826 62.300 0.138 0.000 0.905 425 V CB 1.645 33.666 31.823 0.329 0.000 1.010 425 V HN 0.874 nan 8.190 nan 0.000 0.424 426 I N 3.702 124.270 120.570 -0.003 0.000 2.382 426 I HA 0.445 4.613 4.170 -0.002 0.000 0.286 426 I C -0.882 175.299 176.117 0.106 0.000 1.002 426 I CA -0.324 60.922 61.300 -0.090 0.000 1.135 426 I CB 1.701 39.527 38.000 -0.289 0.000 1.288 426 I HN 0.500 nan 8.210 nan 0.000 0.448 427 D N 5.145 125.615 120.400 0.117 0.000 2.217 427 D HA 0.223 4.861 4.640 -0.002 0.000 0.243 427 D C 0.754 177.176 176.300 0.203 0.000 1.054 427 D CA -0.624 53.528 54.000 0.253 0.000 0.838 427 D CB 1.997 42.962 40.800 0.275 0.000 1.162 427 D HN 0.721 nan 8.370 nan 0.000 0.472 428 C N 1.811 121.147 119.300 0.060 0.000 2.562 428 C HA 0.245 4.703 4.460 -0.002 0.000 0.266 428 C C 1.032 175.795 174.990 -0.378 0.000 1.382 428 C CA -0.276 58.444 59.018 -0.497 0.000 1.742 428 C CB -1.638 25.309 27.740 -1.321 0.000 1.812 428 C HN 0.853 nan 8.230 nan 0.000 0.559 429 N N -0.030 118.593 118.700 -0.128 0.000 2.713 429 N HA -0.157 4.582 4.740 -0.002 0.000 0.251 429 N C -0.518 174.929 175.510 -0.104 0.000 1.117 429 N CA 1.074 54.083 53.050 -0.069 0.000 0.770 429 N CB -1.521 36.956 38.487 -0.017 0.000 1.137 429 N HN 0.682 nan 8.380 nan 0.000 0.566 430 T N 0.083 114.542 114.554 -0.159 0.000 2.824 430 T HA 0.570 4.919 4.350 -0.002 0.000 0.280 430 T C -0.180 174.520 174.700 -0.001 0.000 0.995 430 T CA -0.270 61.769 62.100 -0.101 0.000 1.009 430 T CB 2.009 70.765 68.868 -0.188 0.000 0.955 430 T HN 0.168 nan 8.240 nan 0.000 0.452 431 C N 2.367 121.683 119.300 0.028 0.000 2.719 431 C HA 0.804 5.263 4.460 -0.002 0.000 0.327 431 C C -0.446 174.599 174.990 0.092 0.000 1.238 431 C CA -0.452 58.598 59.018 0.053 0.000 1.727 431 C CB 1.558 29.312 27.740 0.023 0.000 2.256 431 C HN 0.669 nan 8.230 nan 0.000 0.489 432 V N 2.487 122.451 119.914 0.084 0.000 2.376 432 V HA 0.538 4.656 4.120 -0.002 0.000 0.287 432 V C 0.142 176.271 176.094 0.057 0.000 1.015 432 V CA -0.011 62.339 62.300 0.082 0.000 0.834 432 V CB 1.466 33.332 31.823 0.071 0.000 1.001 432 V HN 0.987 nan 8.190 nan 0.000 0.428 433 T N 4.060 118.649 114.554 0.058 0.000 2.930 433 T HA 0.622 4.970 4.350 -0.002 0.000 0.290 433 T C -0.886 173.853 174.700 0.064 0.000 1.052 433 T CA -0.342 61.792 62.100 0.055 0.000 1.017 433 T CB 2.102 71.002 68.868 0.054 0.000 1.137 433 T HN 0.703 nan 8.240 nan 0.000 0.511 434 Q N 0.635 120.478 119.800 0.073 0.000 2.387 434 Q HA 0.671 5.009 4.340 -0.002 0.000 0.273 434 Q C -1.381 174.673 176.000 0.089 0.000 1.089 434 Q CA -0.670 55.188 55.803 0.092 0.000 0.824 434 Q CB 2.214 31.029 28.738 0.129 0.000 1.367 434 Q HN 0.706 nan 8.270 nan 0.000 0.443 435 T N 0.877 115.478 114.554 0.078 0.000 2.889 435 T HA 0.436 4.785 4.350 -0.002 0.000 0.315 435 T C -1.886 172.829 174.700 0.026 0.000 1.291 435 T CA -0.495 61.638 62.100 0.055 0.000 1.028 435 T CB 1.631 70.522 68.868 0.039 0.000 1.235 435 T HN 0.407 nan 8.240 nan 0.000 0.491 436 V N 2.839 122.743 119.914 -0.016 0.000 2.617 436 V HA 0.752 4.870 4.120 -0.002 0.000 0.298 436 V C -0.976 174.970 176.094 -0.246 0.000 1.048 436 V CA -0.325 61.918 62.300 -0.095 0.000 0.964 436 V CB 1.704 33.469 31.823 -0.097 0.000 1.004 436 V HN 1.008 nan 8.190 nan 0.000 0.466 437 D N 4.581 124.856 120.400 -0.209 0.000 2.473 437 D HA 0.331 4.969 4.640 -0.002 0.000 0.253 437 D C -0.868 175.368 176.300 -0.106 0.000 1.233 437 D CA -0.381 53.505 54.000 -0.191 0.000 0.908 437 D CB 0.759 41.543 40.800 -0.027 0.000 1.170 437 D HN 0.315 nan 8.370 nan 0.000 0.558 438 F N 2.563 122.600 119.950 0.144 0.000 2.678 438 F HA 0.141 4.666 4.527 -0.003 0.000 0.358 438 F C 1.776 177.622 175.800 0.076 0.000 1.256 438 F CA -0.393 57.678 58.000 0.117 0.000 1.278 438 F CB -0.340 38.655 39.000 -0.008 0.000 1.681 438 F HN 0.315 nan 8.300 nan 0.000 0.661 439 S N -0.383 115.441 115.700 0.207 0.000 2.603 439 S HA 0.070 4.538 4.470 -0.002 0.000 0.220 439 S C 0.919 175.581 174.600 0.103 0.000 0.967 439 S CA -0.257 58.018 58.200 0.126 0.000 0.920 439 S CB -0.659 62.593 63.200 0.087 0.000 0.773 439 S HN 0.587 nan 8.310 nan 0.000 0.529 440 L N 2.062 123.363 121.223 0.131 0.000 3.829 440 L HA -0.189 4.149 4.340 -0.002 0.000 0.440 440 L C -0.619 176.279 176.870 0.046 0.000 1.192 440 L CA 0.834 55.723 54.840 0.082 0.000 0.848 440 L CB -1.631 40.459 42.059 0.052 0.000 1.744 440 L HN 0.575 nan 8.230 nan 0.000 0.920 441 D N -1.552 118.872 120.400 0.040 0.000 2.739 441 D HA 0.250 4.888 4.640 -0.002 0.000 0.335 441 D C -1.413 174.879 176.300 -0.013 0.000 1.216 441 D CA -1.272 52.735 54.000 0.013 0.000 0.808 441 D CB 0.560 41.371 40.800 0.018 0.000 1.121 441 D HN 0.156 nan 8.370 nan 0.000 0.499 442 P HA -0.036 nan 4.420 nan 0.000 0.230 442 P C 0.798 178.105 177.300 0.012 0.000 1.168 442 P CA 0.812 63.903 63.100 -0.015 0.000 0.793 442 P CB 0.858 32.537 31.700 -0.036 0.000 0.851 443 T N -2.155 112.401 114.554 0.003 0.000 2.995 443 T HA 0.373 4.721 4.350 -0.002 0.000 0.170 443 T C 0.476 175.312 174.700 0.226 0.000 0.844 443 T CA -0.198 61.954 62.100 0.087 0.000 1.137 443 T CB -0.411 68.467 68.868 0.018 0.000 2.193 443 T HN 0.052 nan 8.240 nan 0.000 0.384 444 F N 0.715 120.813 119.950 0.246 0.000 2.654 444 F HA 0.896 5.422 4.527 -0.002 0.000 0.334 444 F C -1.214 174.681 175.800 0.159 0.000 1.078 444 F CA -1.120 57.024 58.000 0.240 0.000 0.986 444 F CB 1.512 40.740 39.000 0.379 0.000 1.362 444 F HN 0.306 nan 8.300 nan 0.000 0.498 445 T N 2.878 117.649 114.554 0.361 0.000 2.971 445 T HA 0.495 4.844 4.350 -0.002 0.000 0.304 445 T C -1.083 173.724 174.700 0.179 0.000 1.038 445 T CA -0.390 61.828 62.100 0.196 0.000 1.007 445 T CB 1.528 70.456 68.868 0.099 0.000 1.055 445 T HN 0.476 nan 8.240 nan 0.000 0.451 446 I N 4.258 124.897 120.570 0.115 0.000 2.307 446 I HA 0.297 4.465 4.170 -0.002 0.000 0.289 446 I C 0.483 176.623 176.117 0.039 0.000 1.021 446 I CA -0.663 60.650 61.300 0.022 0.000 1.224 446 I CB 0.830 38.718 38.000 -0.186 0.000 1.376 446 I HN 0.766 nan 8.210 nan 0.000 0.470 447 E N 3.610 123.840 120.200 0.050 0.000 2.199 447 E HA 0.393 4.741 4.350 -0.002 0.000 0.265 447 E C -0.674 175.964 176.600 0.064 0.000 0.882 447 E CA -0.741 55.692 56.400 0.055 0.000 0.759 447 E CB 2.294 32.022 29.700 0.047 0.000 1.148 447 E HN 0.390 nan 8.360 nan 0.000 0.412 448 T N 2.217 116.811 114.554 0.068 0.000 2.749 448 T HA 0.386 4.735 4.350 -0.002 0.000 0.287 448 T C -0.474 174.261 174.700 0.059 0.000 0.970 448 T CA -0.134 62.008 62.100 0.069 0.000 0.980 448 T CB 0.755 69.666 68.868 0.073 0.000 0.924 448 T HN 0.646 nan 8.240 nan 0.000 0.456 449 T N 1.426 116.016 114.554 0.059 0.000 2.906 449 T HA 0.566 4.915 4.350 -0.002 0.000 0.295 449 T C -0.257 174.484 174.700 0.068 0.000 1.061 449 T CA -0.819 61.316 62.100 0.059 0.000 1.000 449 T CB 1.502 70.399 68.868 0.049 0.000 1.103 449 T HN 0.445 nan 8.240 nan 0.000 0.486 450 T N 1.855 116.456 114.554 0.078 0.000 2.794 450 T HA 0.588 4.936 4.350 -0.002 0.000 0.296 450 T C -0.433 174.300 174.700 0.055 0.000 0.949 450 T CA -0.411 61.746 62.100 0.095 0.000 1.101 450 T CB 0.854 69.801 68.868 0.130 0.000 0.905 450 T HN 0.695 nan 8.240 nan 0.000 0.516 451 V N 5.730 125.672 119.914 0.047 0.000 3.078 451 V HA 0.598 4.717 4.120 -0.002 0.000 0.311 451 V C -2.335 173.768 176.094 0.014 0.000 1.138 451 V CA -2.573 59.743 62.300 0.027 0.000 1.007 451 V CB 2.718 34.559 31.823 0.030 0.000 1.045 451 V HN 0.647 nan 8.190 nan 0.000 0.432 452 P HA 0.091 nan 4.420 nan 0.000 0.268 452 P C -0.993 176.302 177.300 -0.009 0.000 1.208 452 P CA 0.025 63.120 63.100 -0.010 0.000 0.777 452 P CB 0.316 32.012 31.700 -0.008 0.000 0.875 453 Q N 1.518 121.306 119.800 -0.020 0.000 2.471 453 Q HA 0.212 4.550 4.340 -0.002 0.000 0.223 453 Q C -0.060 175.926 176.000 -0.024 0.000 1.045 453 Q CA -0.439 55.350 55.803 -0.023 0.000 0.956 453 Q CB 0.364 29.078 28.738 -0.040 0.000 1.249 453 Q HN 0.462 nan 8.270 nan 0.000 0.549 454 D N -0.200 120.184 120.400 -0.027 0.000 2.592 454 D HA 0.323 4.962 4.640 -0.002 0.000 0.259 454 D C 0.478 176.748 176.300 -0.051 0.000 1.144 454 D CA -0.233 53.750 54.000 -0.028 0.000 1.080 454 D CB 0.815 41.608 40.800 -0.011 0.000 1.225 454 D HN 0.611 nan 8.370 nan 0.000 0.619 455 A N 0.164 122.951 122.820 -0.055 0.000 1.892 455 A HA -0.139 4.179 4.320 -0.002 0.000 0.218 455 A C 2.372 179.891 177.584 -0.108 0.000 1.188 455 A CA 2.311 54.300 52.037 -0.079 0.000 0.631 455 A CB -1.145 17.813 19.000 -0.071 0.000 0.822 455 A HN 0.385 nan 8.150 nan 0.000 0.447 456 V N -0.396 119.453 119.914 -0.109 0.000 2.231 456 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 456 V C 2.845 178.845 176.094 -0.157 0.000 1.054 456 V CA 2.586 64.784 62.300 -0.171 0.000 1.015 456 V CB -1.037 30.710 31.823 -0.126 0.000 0.638 456 V HN 0.701 nan 8.190 nan 0.000 0.444 457 S N -0.809 114.828 115.700 -0.104 0.000 2.365 457 S HA -0.297 4.171 4.470 -0.002 0.000 0.225 457 S C 2.225 176.736 174.600 -0.149 0.000 1.039 457 S CA 2.201 60.331 58.200 -0.116 0.000 1.033 457 S CB -0.399 62.745 63.200 -0.093 0.000 0.887 457 S HN 0.507 nan 8.310 nan 0.000 0.447 458 R N 0.129 120.554 120.500 -0.126 0.000 2.083 458 R HA -0.066 4.272 4.340 -0.002 0.000 0.237 458 R C 2.522 178.690 176.300 -0.221 0.000 1.137 458 R CA 1.934 57.952 56.100 -0.136 0.000 0.951 458 R CB -0.605 29.628 30.300 -0.112 0.000 0.851 458 R HN 0.429 nan 8.270 nan 0.000 0.434 459 S N 0.351 115.933 115.700 -0.195 0.000 2.368 459 S HA -0.103 4.365 4.470 -0.002 0.000 0.224 459 S C 1.815 176.317 174.600 -0.164 0.000 1.029 459 S CA 0.871 58.955 58.200 -0.193 0.000 0.988 459 S CB -0.062 63.047 63.200 -0.151 0.000 0.838 459 S HN 0.344 nan 8.310 nan 0.000 0.462 460 Q N 1.155 120.867 119.800 -0.147 0.000 2.046 460 Q HA 0.030 4.369 4.340 -0.002 0.000 0.200 460 Q C 2.332 178.290 176.000 -0.070 0.000 0.975 460 Q CA 1.146 56.899 55.803 -0.084 0.000 0.836 460 Q CB -0.370 28.335 28.738 -0.057 0.000 0.896 460 Q HN 0.500 nan 8.270 nan 0.000 0.428 461 R N 0.372 120.773 120.500 -0.166 0.000 2.080 461 R HA -0.104 4.235 4.340 -0.002 0.000 0.236 461 R C 2.442 178.769 176.300 0.045 0.000 1.137 461 R CA 1.401 57.382 56.100 -0.198 0.000 0.943 461 R CB -0.349 29.681 30.300 -0.450 0.000 0.846 461 R HN 0.172 nan 8.270 nan 0.000 0.431 462 R N 0.490 120.889 120.500 -0.169 0.000 2.103 462 R HA -0.131 4.208 4.340 -0.002 0.000 0.242 462 R C 2.129 178.353 176.300 -0.126 0.000 1.142 462 R CA 1.849 57.733 56.100 -0.359 0.000 0.960 462 R CB -0.623 29.118 30.300 -0.932 0.000 0.858 462 R HN 0.339 nan 8.270 nan 0.000 0.439 463 G N 0.336 109.069 108.800 -0.113 0.000 2.564 463 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.216 463 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.216 463 G C 1.151 176.066 174.900 0.025 0.000 1.124 463 G CA 0.039 45.096 45.100 -0.071 0.000 0.764 463 G HN 0.196 nan 8.290 nan 0.000 0.550 464 R N -0.314 120.269 120.500 0.138 0.000 2.280 464 R HA 0.086 4.424 4.340 -0.002 0.000 0.207 464 R C 1.266 177.701 176.300 0.224 0.000 1.043 464 R CA 0.280 56.526 56.100 0.243 0.000 1.006 464 R CB -0.788 29.750 30.300 0.396 0.000 0.885 464 R HN 0.371 nan 8.270 nan 0.000 0.467 465 T N -2.502 112.133 114.554 0.134 0.000 2.905 465 T HA 0.484 4.832 4.350 -0.002 0.000 0.283 465 T C 0.153 174.834 174.700 -0.032 0.000 1.031 465 T CA 0.025 62.186 62.100 0.101 0.000 1.002 465 T CB 1.261 70.211 68.868 0.137 0.000 1.200 465 T HN 0.340 nan 8.240 nan 0.000 0.560 466 G N 2.241 111.021 108.800 -0.034 0.000 2.295 466 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.287 466 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.287 466 G C -0.101 174.743 174.900 -0.094 0.000 1.055 466 G CA 0.277 45.326 45.100 -0.085 0.000 0.922 466 G HN 0.763 nan 8.290 nan 0.000 0.503 467 R N -0.305 120.161 120.500 -0.058 0.000 2.346 467 R HA 0.509 4.848 4.340 -0.002 0.000 0.309 467 R C 1.384 177.659 176.300 -0.042 0.000 1.119 467 R CA 0.087 56.157 56.100 -0.049 0.000 1.112 467 R CB 0.922 31.170 30.300 -0.087 0.000 1.132 467 R HN 1.145 nan 8.270 nan 0.000 0.538 468 G N 2.403 111.205 108.800 0.003 0.000 2.241 468 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.244 468 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.244 468 G C 0.172 175.076 174.900 0.008 0.000 0.998 468 G CA 0.436 45.538 45.100 0.005 0.000 0.621 468 G HN 0.600 nan 8.290 nan 0.000 0.519 469 R N -1.239 119.262 120.500 0.003 0.000 2.781 469 R HA 0.766 5.105 4.340 -0.002 0.000 0.268 469 R C 0.115 176.424 176.300 0.016 0.000 1.047 469 R CA -1.127 54.977 56.100 0.007 0.000 0.925 469 R CB 0.368 30.662 30.300 -0.009 0.000 1.246 469 R HN 0.160 nan 8.270 nan 0.000 0.456 470 M N 0.345 119.958 119.600 0.021 0.000 2.245 470 M HA 0.311 4.789 4.480 -0.002 0.000 0.312 470 M C 0.442 176.758 176.300 0.027 0.000 1.070 470 M CA 1.204 56.523 55.300 0.032 0.000 1.162 470 M CB 0.661 33.281 32.600 0.034 0.000 1.448 470 M HN 0.853 nan 8.290 nan 0.000 0.446 471 G N 1.493 110.318 108.800 0.040 0.000 2.646 471 G HA2 0.695 4.654 3.960 -0.002 0.000 0.291 471 G HA3 0.695 4.654 3.960 -0.002 0.000 0.291 471 G C -1.803 173.149 174.900 0.086 0.000 1.445 471 G CA -0.762 44.370 45.100 0.054 0.000 0.814 471 G HN 0.654 nan 8.290 nan 0.000 0.495 472 I N 0.463 121.103 120.570 0.117 0.000 2.465 472 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 472 I C -1.486 174.756 176.117 0.209 0.000 1.014 472 I CA -0.916 60.469 61.300 0.142 0.000 1.093 472 I CB 2.429 40.492 38.000 0.104 0.000 1.267 472 I HN 0.533 nan 8.210 nan 0.000 0.431 473 Y N 6.721 127.079 120.300 0.097 0.000 2.345 473 Y HA 0.510 5.058 4.550 -0.002 0.000 0.331 473 Y C -0.618 175.386 175.900 0.173 0.000 0.959 473 Y CA -0.785 57.397 58.100 0.137 0.000 1.204 473 Y CB 0.721 39.272 38.460 0.152 0.000 1.135 473 Y HN 0.441 nan 8.280 nan 0.000 0.477 474 R N 6.597 126.897 120.500 -0.334 0.000 2.346 474 R HA 0.556 4.894 4.340 -0.002 0.000 0.311 474 R C -1.419 174.570 176.300 -0.518 0.000 0.983 474 R CA -0.687 55.171 56.100 -0.403 0.000 0.880 474 R CB 1.252 31.388 30.300 -0.273 0.000 1.100 474 R HN 0.618 nan 8.270 nan 0.000 0.453 475 F N -1.559 118.152 119.950 -0.397 0.000 2.603 475 F HA 0.473 4.999 4.527 -0.002 0.000 0.317 475 F C 0.454 176.212 175.800 -0.071 0.000 1.066 475 F CA -1.324 56.513 58.000 -0.272 0.000 0.941 475 F CB 0.541 39.394 39.000 -0.245 0.000 1.291 475 F HN 0.078 nan 8.300 nan 0.000 0.472 476 V N -0.359 119.660 119.914 0.174 0.000 2.878 476 V HA 0.114 4.232 4.120 -0.002 0.000 0.250 476 V C 0.580 176.786 176.094 0.187 0.000 1.075 476 V CA 1.714 64.084 62.300 0.116 0.000 1.096 476 V CB 0.035 31.887 31.823 0.048 0.000 0.724 476 V HN 0.963 nan 8.190 nan 0.000 0.467 477 T N 0.093 114.850 114.554 0.339 0.000 2.932 477 T HA 0.447 4.796 4.350 -0.002 0.000 0.318 477 T C -3.060 171.770 174.700 0.216 0.000 1.265 477 T CA -1.331 60.938 62.100 0.282 0.000 1.036 477 T CB 2.413 71.349 68.868 0.113 0.000 1.209 477 T HN 0.001 nan 8.240 nan 0.000 0.484 478 P HA 0.614 nan 4.420 nan 0.000 0.284 478 P C 0.404 177.643 177.300 -0.103 0.000 1.292 478 P CA 0.293 63.292 63.100 -0.168 0.000 0.800 478 P CB 0.408 32.089 31.700 -0.033 0.000 1.188 479 G N 0.442 109.163 108.800 -0.132 0.000 2.881 479 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.681 479 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.681 479 G C -1.034 173.826 174.900 -0.066 0.000 1.567 479 G CA 0.038 45.091 45.100 -0.079 0.000 1.013 479 G HN 0.809 nan 8.290 nan 0.000 0.580 480 E N -0.299 119.869 120.200 -0.053 0.000 2.454 480 E HA 0.742 5.091 4.350 -0.002 0.000 0.279 480 E C -0.025 176.557 176.600 -0.031 0.000 1.029 480 E CA -1.150 55.224 56.400 -0.043 0.000 0.831 480 E CB 0.703 30.370 29.700 -0.055 0.000 1.405 480 E HN 0.708 nan 8.360 nan 0.000 0.463 481 R N 0.228 120.714 120.500 -0.023 0.000 2.543 481 R HA 0.495 4.834 4.340 -0.002 0.000 0.268 481 R C -2.137 174.154 176.300 -0.015 0.000 1.067 481 R CA -1.835 54.256 56.100 -0.014 0.000 1.142 481 R CB 0.060 30.358 30.300 -0.004 0.000 1.110 481 R HN 0.366 nan 8.270 nan 0.000 0.549 482 P HA 0.041 nan 4.420 nan 0.000 0.272 482 P C -0.654 176.647 177.300 0.002 0.000 1.248 482 P CA 0.201 63.297 63.100 -0.007 0.000 0.799 482 P CB 0.662 32.361 31.700 -0.001 0.000 0.997 483 S N -1.479 114.224 115.700 0.005 0.000 2.840 483 S HA 0.657 5.125 4.470 -0.002 0.000 0.307 483 S C 0.486 175.110 174.600 0.040 0.000 1.180 483 S CA 0.089 58.304 58.200 0.025 0.000 0.846 483 S CB 1.405 64.609 63.200 0.006 0.000 1.233 483 S HN 0.776 nan 8.310 nan 0.000 0.548 484 G N 0.127 108.972 108.800 0.076 0.000 2.176 484 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.232 484 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.232 484 G C -0.267 174.710 174.900 0.129 0.000 0.986 484 G CA 0.348 45.504 45.100 0.093 0.000 0.643 484 G HN 0.418 nan 8.290 nan 0.000 0.522 485 M N -0.692 118.990 119.600 0.137 0.000 2.658 485 M HA 0.790 5.269 4.480 -0.002 0.000 0.295 485 M C -0.660 175.781 176.300 0.234 0.000 1.248 485 M CA -1.099 54.269 55.300 0.112 0.000 0.843 485 M CB 2.444 35.053 32.600 0.016 0.000 1.749 485 M HN 0.486 nan 8.290 nan 0.000 0.464 486 F N -1.519 118.452 119.950 0.035 0.000 2.641 486 F HA 0.609 5.135 4.527 -0.002 0.000 0.308 486 F C -0.962 174.855 175.800 0.028 0.000 1.105 486 F CA -1.235 56.781 58.000 0.027 0.000 0.964 486 F CB 0.703 39.713 39.000 0.018 0.000 1.294 486 F HN 0.526 nan 8.300 nan 0.000 0.442 487 D N 1.106 121.628 120.400 0.203 0.000 2.378 487 D HA 0.104 4.743 4.640 -0.002 0.000 0.238 487 D C 1.230 177.631 176.300 0.169 0.000 1.180 487 D CA 0.636 54.709 54.000 0.122 0.000 0.895 487 D CB 1.712 42.584 40.800 0.120 0.000 1.192 487 D HN 0.695 nan 8.370 nan 0.000 0.438 488 S N 0.510 116.305 115.700 0.160 0.000 2.474 488 S HA -0.145 4.324 4.470 -0.002 0.000 0.235 488 S C 1.889 176.647 174.600 0.265 0.000 0.997 488 S CA 1.306 59.692 58.200 0.310 0.000 0.949 488 S CB -0.476 63.080 63.200 0.594 0.000 0.766 488 S HN 0.532 nan 8.310 nan 0.000 0.517 489 S N 0.609 116.405 115.700 0.160 0.000 2.419 489 S HA -0.052 4.417 4.470 -0.002 0.000 0.233 489 S C 1.720 176.341 174.600 0.035 0.000 1.016 489 S CA 1.157 59.389 58.200 0.052 0.000 0.974 489 S CB -0.732 62.534 63.200 0.110 0.000 0.786 489 S HN 0.362 nan 8.310 nan 0.000 0.492 490 V N 2.190 122.162 119.914 0.096 0.000 2.343 490 V HA -0.113 4.005 4.120 -0.002 0.000 0.247 490 V C 2.554 178.613 176.094 -0.058 0.000 1.051 490 V CA 1.714 64.029 62.300 0.026 0.000 1.036 490 V CB -0.907 30.960 31.823 0.073 0.000 0.654 490 V HN 0.487 nan 8.190 nan 0.000 0.451 491 L N -0.528 120.693 121.223 -0.004 0.000 2.046 491 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 491 L C 2.731 179.451 176.870 -0.250 0.000 1.077 491 L CA 1.733 56.548 54.840 -0.041 0.000 0.747 491 L CB -0.849 41.310 42.059 0.167 0.000 0.896 491 L HN 0.494 nan 8.230 nan 0.000 0.432 492 C N 0.468 119.321 119.300 -0.744 0.000 2.413 492 C HA -0.211 4.248 4.460 -0.002 0.000 0.276 492 C C 2.734 177.637 174.990 -0.144 0.000 1.248 492 C CA 1.460 59.954 59.018 -0.872 0.000 1.742 492 C CB -0.562 26.355 27.740 -1.371 0.000 2.017 492 C HN 0.562 nan 8.230 nan 0.000 0.481 493 E N -0.869 119.291 120.200 -0.067 0.000 2.153 493 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 493 E C 2.191 178.651 176.600 -0.232 0.000 0.988 493 E CA 1.752 58.012 56.400 -0.233 0.000 0.811 493 E CB -0.122 29.363 29.700 -0.358 0.000 0.746 493 E HN 0.792 nan 8.360 nan 0.000 0.466 494 C N -0.196 118.962 119.300 -0.236 0.000 2.453 494 C HA -0.106 4.353 4.460 -0.002 0.000 0.277 494 C C 2.294 177.067 174.990 -0.362 0.000 1.262 494 C CA 0.486 59.332 59.018 -0.287 0.000 1.718 494 C CB -1.074 26.448 27.740 -0.362 0.000 2.031 494 C HN 0.530 nan 8.230 nan 0.000 0.480 495 Y N 0.853 120.883 120.300 -0.449 0.000 2.181 495 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 495 Y C 2.466 177.873 175.900 -0.823 0.000 1.146 495 Y CA 1.961 59.630 58.100 -0.719 0.000 1.164 495 Y CB -0.535 37.213 38.460 -1.187 0.000 0.982 495 Y HN 0.394 nan 8.280 nan 0.000 0.515 496 D N 0.028 120.130 120.400 -0.498 0.000 2.097 496 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 496 D C 2.241 178.511 176.300 -0.049 0.000 0.989 496 D CA 1.369 55.327 54.000 -0.070 0.000 0.827 496 D CB -0.031 40.944 40.800 0.292 0.000 0.966 496 D HN 0.327 nan 8.370 nan 0.000 0.456 497 A N 0.505 123.295 122.820 -0.050 0.000 1.933 497 A HA -0.021 4.297 4.320 -0.002 0.000 0.218 497 A C 2.385 179.979 177.584 0.016 0.000 1.175 497 A CA 2.016 54.096 52.037 0.072 0.000 0.628 497 A CB -1.029 18.017 19.000 0.077 0.000 0.814 497 A HN 0.376 nan 8.150 nan 0.000 0.444 498 G N -1.446 107.336 108.800 -0.031 0.000 2.443 498 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.219 498 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.219 498 G C 1.435 176.286 174.900 -0.082 0.000 1.131 498 G CA 1.286 46.390 45.100 0.006 0.000 0.775 498 G HN 0.524 nan 8.290 nan 0.000 0.547 499 C N 0.122 119.292 119.300 -0.217 0.000 2.519 499 C HA 0.444 4.902 4.460 -0.002 0.000 0.281 499 C C 3.366 178.239 174.990 -0.194 0.000 1.331 499 C CA 0.772 59.591 59.018 -0.332 0.000 1.725 499 C CB -0.337 26.865 27.740 -0.897 0.000 2.079 499 C HN 0.523 nan 8.230 nan 0.000 0.496 500 A N -1.503 121.229 122.820 -0.146 0.000 1.984 500 A HA 0.053 4.372 4.320 -0.002 0.000 0.214 500 A C 1.689 178.999 177.584 -0.456 0.000 1.173 500 A CA 0.648 52.567 52.037 -0.196 0.000 0.673 500 A CB -0.444 18.425 19.000 -0.218 0.000 0.830 500 A HN 0.743 nan 8.150 nan 0.000 0.453 501 W N -2.530 118.574 121.300 -0.327 0.000 2.699 501 W HA 0.196 4.855 4.660 -0.002 0.000 0.267 501 W C 0.900 177.090 176.519 -0.548 0.000 1.182 501 W CA 0.220 57.216 57.345 -0.582 0.000 1.453 501 W CB 0.200 28.995 29.460 -1.108 0.000 1.054 501 W HN 0.315 nan 8.180 nan 0.000 0.595 502 Y N 0.766 121.171 120.300 0.174 0.000 2.607 502 Y HA 0.238 4.787 4.550 -0.002 0.000 0.266 502 Y C 0.230 176.138 175.900 0.014 0.000 1.178 502 Y CA -1.039 57.103 58.100 0.071 0.000 1.226 502 Y CB -1.082 37.392 38.460 0.023 0.000 1.144 502 Y HN -0.059 nan 8.280 nan 0.000 0.528 503 E N 1.279 121.531 120.200 0.087 0.000 2.149 503 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 503 E C -0.938 175.685 176.600 0.038 0.000 1.384 503 E CA 0.393 56.819 56.400 0.044 0.000 0.698 503 E CB -1.312 28.414 29.700 0.044 0.000 1.086 503 E HN 0.475 nan 8.360 nan 0.000 0.338 504 L N 0.685 121.923 121.223 0.025 0.000 2.346 504 L HA 0.358 4.696 4.340 -0.002 0.000 0.276 504 L C 1.031 177.890 176.870 -0.019 0.000 1.006 504 L CA -0.898 53.945 54.840 0.004 0.000 0.817 504 L CB 1.714 43.773 42.059 0.001 0.000 1.272 504 L HN 0.080 nan 8.230 nan 0.000 0.421 505 T N -1.079 113.474 114.554 -0.002 0.000 2.898 505 T HA 0.206 4.554 4.350 -0.002 0.000 0.301 505 T C -1.950 172.774 174.700 0.039 0.000 1.049 505 T CA -1.498 60.611 62.100 0.015 0.000 1.095 505 T CB 1.187 70.072 68.868 0.029 0.000 0.976 505 T HN 0.331 nan 8.240 nan 0.000 0.539 506 P HA -0.089 nan 4.420 nan 0.000 0.216 506 P C 1.635 179.075 177.300 0.233 0.000 1.150 506 P CA 1.552 64.781 63.100 0.216 0.000 0.843 506 P CB -0.247 31.572 31.700 0.200 0.000 0.787 507 A N -0.239 122.665 122.820 0.139 0.000 1.898 507 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 507 A C 2.353 179.986 177.584 0.081 0.000 1.181 507 A CA 1.934 54.042 52.037 0.118 0.000 0.620 507 A CB -1.248 17.800 19.000 0.082 0.000 0.819 507 A HN 0.147 nan 8.150 nan 0.000 0.442 508 E N 0.336 120.564 120.200 0.046 0.000 2.051 508 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 508 E C 2.089 178.674 176.600 -0.025 0.000 0.991 508 E CA 2.494 58.899 56.400 0.009 0.000 0.799 508 E CB -0.719 28.979 29.700 -0.003 0.000 0.748 508 E HN 0.616 nan 8.360 nan 0.000 0.449 509 T N -2.175 112.338 114.554 -0.068 0.000 2.915 509 T HA -0.052 4.297 4.350 -0.002 0.000 0.269 509 T C 2.042 176.623 174.700 -0.198 0.000 1.071 509 T CA 1.455 63.432 62.100 -0.205 0.000 1.132 509 T CB -0.449 68.169 68.868 -0.416 0.000 0.878 509 T HN 0.056 nan 8.240 nan 0.000 0.479 510 S N 0.711 116.401 115.700 -0.016 0.000 2.383 510 S HA 0.006 4.475 4.470 -0.002 0.000 0.227 510 S C 2.125 176.761 174.600 0.060 0.000 1.026 510 S CA 1.022 59.281 58.200 0.099 0.000 0.981 510 S CB -0.408 62.929 63.200 0.227 0.000 0.818 510 S HN 0.457 nan 8.310 nan 0.000 0.472 511 V N 2.298 122.234 119.914 0.037 0.000 2.343 511 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 511 V C 2.381 178.487 176.094 0.021 0.000 1.051 511 V CA 1.607 63.926 62.300 0.033 0.000 1.036 511 V CB -0.643 31.192 31.823 0.020 0.000 0.654 511 V HN 0.408 nan 8.190 nan 0.000 0.451 512 R N -0.097 120.397 120.500 -0.010 0.000 2.092 512 R HA -0.043 4.295 4.340 -0.002 0.000 0.231 512 R C 2.260 178.568 176.300 0.013 0.000 1.119 512 R CA 1.256 57.349 56.100 -0.011 0.000 0.970 512 R CB -0.422 29.845 30.300 -0.055 0.000 0.864 512 R HN 0.417 nan 8.270 nan 0.000 0.440 513 L N 0.037 121.251 121.223 -0.015 0.000 2.156 513 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 513 L C 2.641 179.590 176.870 0.132 0.000 1.095 513 L CA 0.868 55.723 54.840 0.025 0.000 0.770 513 L CB -0.284 41.758 42.059 -0.028 0.000 0.914 513 L HN 0.080 nan 8.230 nan 0.000 0.439 514 R N 0.788 121.354 120.500 0.110 0.000 2.081 514 R HA -0.131 4.207 4.340 -0.002 0.000 0.235 514 R C 2.316 178.689 176.300 0.121 0.000 1.131 514 R CA 1.515 57.687 56.100 0.120 0.000 0.960 514 R CB -0.362 29.995 30.300 0.095 0.000 0.856 514 R HN 0.299 nan 8.270 nan 0.000 0.436 515 A N -0.598 122.286 122.820 0.107 0.000 1.933 515 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 515 A C 2.075 179.737 177.584 0.131 0.000 1.175 515 A CA 1.463 53.558 52.037 0.097 0.000 0.628 515 A CB -0.872 18.174 19.000 0.076 0.000 0.814 515 A HN 0.607 nan 8.150 nan 0.000 0.444 516 Y N 0.092 120.413 120.300 0.036 0.000 2.200 516 Y HA -0.113 4.435 4.550 -0.002 0.000 0.290 516 Y C 1.916 177.858 175.900 0.071 0.000 1.137 516 Y CA 1.419 59.544 58.100 0.042 0.000 1.163 516 Y CB -0.052 38.422 38.460 0.022 0.000 0.988 516 Y HN 0.169 nan 8.280 nan 0.000 0.518 517 L N 0.517 121.913 121.223 0.290 0.000 2.201 517 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 517 L C 1.387 178.307 176.870 0.082 0.000 1.105 517 L CA 1.568 56.525 54.840 0.194 0.000 0.775 517 L CB -1.516 40.662 42.059 0.198 0.000 0.913 517 L HN 0.418 nan 8.230 nan 0.000 0.440 518 N N -1.215 117.528 118.700 0.073 0.000 2.461 518 N HA -0.039 4.700 4.740 -0.002 0.000 0.188 518 N C -0.117 175.408 175.510 0.025 0.000 1.134 518 N CA 0.005 53.084 53.050 0.048 0.000 0.878 518 N CB 0.348 38.868 38.487 0.056 0.000 0.972 518 N HN 0.167 nan 8.380 nan 0.000 0.456 519 T N 2.358 116.904 114.554 -0.013 0.000 2.770 519 T HA 0.295 4.643 4.350 -0.002 0.000 0.297 519 T C -2.351 172.332 174.700 -0.027 0.000 0.997 519 T CA -1.325 60.761 62.100 -0.023 0.000 0.949 519 T CB 1.798 70.624 68.868 -0.070 0.000 0.941 519 T HN -0.075 nan 8.240 nan 0.000 0.457 520 P HA 0.306 nan 4.420 nan 0.000 0.271 520 P C 1.126 178.448 177.300 0.038 0.000 1.233 520 P CA 0.486 63.593 63.100 0.012 0.000 0.789 520 P CB 0.316 32.019 31.700 0.005 0.000 0.951 521 G N -0.595 108.188 108.800 -0.028 0.000 2.179 521 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.260 521 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.260 521 G C -0.110 174.828 174.900 0.063 0.000 0.977 521 G CA -0.083 44.995 45.100 -0.038 0.000 0.641 521 G HN 0.409 nan 8.290 nan 0.000 0.533 522 L N 0.208 121.434 121.223 0.005 0.000 2.332 522 L HA 0.546 4.885 4.340 -0.002 0.000 0.269 522 L C -1.924 174.978 176.870 0.053 0.000 1.016 522 L CA -2.551 52.265 54.840 -0.039 0.000 0.809 522 L CB 1.327 43.165 42.059 -0.368 0.000 1.280 522 L HN -0.185 nan 8.230 nan 0.000 0.447 523 P HA 0.008 nan 4.420 nan 0.000 0.265 523 P C -0.867 176.681 177.300 0.414 0.000 1.187 523 P CA -0.064 63.230 63.100 0.323 0.000 0.766 523 P CB 0.569 32.527 31.700 0.430 0.000 0.820 524 V N 1.132 121.177 119.914 0.218 0.000 3.096 524 V HA 0.890 5.008 4.120 -0.002 0.000 0.319 524 V C -0.097 175.789 176.094 -0.346 0.000 1.103 524 V CA -0.765 61.558 62.300 0.038 0.000 1.016 524 V CB 1.450 33.270 31.823 -0.006 0.000 1.090 524 V HN 0.930 nan 8.190 nan 0.000 0.449 525 C N 1.097 120.138 119.300 -0.432 0.000 3.295 525 C HA 0.710 5.169 4.460 -0.002 0.000 0.341 525 C C -0.810 173.981 174.990 -0.332 0.000 1.418 525 C CA -0.758 57.881 59.018 -0.632 0.000 1.240 525 C CB 0.900 27.835 27.740 -1.341 0.000 1.562 525 C HN 1.037 nan 8.230 nan 0.000 0.457 526 Q N 1.347 120.938 119.800 -0.348 0.000 2.289 526 Q HA 0.323 4.662 4.340 -0.002 0.000 0.273 526 Q C -0.234 175.568 176.000 -0.330 0.000 1.029 526 Q CA 0.489 56.079 55.803 -0.355 0.000 0.896 526 Q CB 0.264 28.655 28.738 -0.578 0.000 1.182 526 Q HN 0.632 nan 8.270 nan 0.000 0.385 527 D N 2.129 122.486 120.400 -0.073 0.000 2.357 527 D HA -0.054 4.585 4.640 -0.002 0.000 0.265 527 D C -0.476 176.014 176.300 0.317 0.000 1.334 527 D CA 0.334 54.394 54.000 0.100 0.000 0.984 527 D CB 0.022 40.888 40.800 0.108 0.000 1.077 527 D HN 0.644 nan 8.370 nan 0.000 0.514 528 H N 3.432 122.637 119.070 0.224 0.000 2.567 528 H HA 0.148 4.703 4.556 -0.002 0.000 0.267 528 H C 1.575 177.128 175.328 0.376 0.000 1.148 528 H CA -0.348 55.864 56.048 0.273 0.000 1.031 528 H CB 0.905 30.894 29.762 0.378 0.000 1.691 528 H HN 0.283 nan 8.280 nan 0.000 0.588 529 L N 0.400 121.885 121.223 0.437 0.000 2.012 529 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 529 L C 2.517 179.553 176.870 0.276 0.000 1.073 529 L CA 1.464 56.560 54.840 0.427 0.000 0.748 529 L CB -0.178 42.085 42.059 0.340 0.000 0.891 529 L HN 0.299 nan 8.230 nan 0.000 0.431 530 E N 0.298 120.615 120.200 0.196 0.000 2.106 530 E HA -0.238 4.110 4.350 -0.002 0.000 0.192 530 E C 1.900 178.522 176.600 0.037 0.000 0.984 530 E CA 1.174 57.638 56.400 0.107 0.000 0.806 530 E CB -0.262 29.491 29.700 0.088 0.000 0.750 530 E HN 0.369 nan 8.360 nan 0.000 0.458 531 F N -0.862 119.012 119.950 -0.126 0.000 2.084 531 F HA -0.084 4.441 4.527 -0.002 0.000 0.296 531 F C 1.682 177.286 175.800 -0.326 0.000 1.111 531 F CA 1.634 59.441 58.000 -0.321 0.000 1.224 531 F CB -0.797 37.859 39.000 -0.574 0.000 0.991 531 F HN 0.075 nan 8.300 nan 0.000 0.471 532 W N 1.098 122.103 121.300 -0.491 0.000 2.402 532 W HA -0.103 4.556 4.660 -0.002 0.000 0.286 532 W C 2.631 178.708 176.519 -0.736 0.000 1.221 532 W CA 1.240 58.177 57.345 -0.679 0.000 1.257 532 W CB -0.505 28.680 29.460 -0.457 0.000 1.120 532 W HN 0.206 nan 8.180 nan 0.000 0.551 533 E N 0.803 120.694 120.200 -0.515 0.000 2.051 533 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 533 E C 2.254 178.815 176.600 -0.065 0.000 0.991 533 E CA 2.171 58.383 56.400 -0.314 0.000 0.799 533 E CB -0.308 29.385 29.700 -0.012 0.000 0.748 533 E HN 0.189 nan 8.360 nan 0.000 0.449 534 S N 0.018 115.664 115.700 -0.090 0.000 2.382 534 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 534 S C 2.136 176.767 174.600 0.053 0.000 1.027 534 S CA 1.197 59.394 58.200 -0.005 0.000 0.991 534 S CB -0.576 62.586 63.200 -0.063 0.000 0.823 534 S HN 0.181 nan 8.310 nan 0.000 0.469 535 V N 0.820 120.650 119.914 -0.140 0.000 2.343 535 V HA -0.109 4.010 4.120 -0.002 0.000 0.247 535 V C 2.213 178.322 176.094 0.026 0.000 1.051 535 V CA 1.885 64.132 62.300 -0.087 0.000 1.036 535 V CB -1.006 30.611 31.823 -0.343 0.000 0.654 535 V HN 0.479 nan 8.190 nan 0.000 0.451 536 F N 0.176 120.125 119.950 -0.002 0.000 2.558 536 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 536 F C 2.424 178.233 175.800 0.015 0.000 1.119 536 F CA 1.258 59.269 58.000 0.019 0.000 1.451 536 F CB -0.775 38.216 39.000 -0.015 0.000 1.091 536 F HN 0.061 nan 8.300 nan 0.000 0.563 537 T N -1.075 113.595 114.554 0.193 0.000 2.951 537 T HA -0.073 4.276 4.350 -0.002 0.000 0.268 537 T C 2.258 176.981 174.700 0.038 0.000 1.073 537 T CA 1.296 63.472 62.100 0.126 0.000 1.134 537 T CB -0.531 68.416 68.868 0.132 0.000 0.884 537 T HN 0.417 nan 8.240 nan 0.000 0.479 538 G N 0.737 109.533 108.800 -0.008 0.000 2.777 538 G HA2 0.178 4.136 3.960 -0.002 0.000 0.211 538 G HA3 0.178 4.136 3.960 -0.002 0.000 0.211 538 G C 0.575 175.349 174.900 -0.209 0.000 1.149 538 G CA -0.220 44.669 45.100 -0.351 0.000 0.785 538 G HN 0.440 nan 8.290 nan 0.000 0.536 539 L N 3.388 124.492 121.223 -0.198 0.000 2.423 539 L HA 0.250 4.588 4.340 -0.002 0.000 0.249 539 L C 0.637 177.440 176.870 -0.112 0.000 1.276 539 L CA -0.473 54.005 54.840 -0.602 0.000 1.199 539 L CB -0.530 40.965 42.059 -0.939 0.000 1.407 539 L HN 0.081 nan 8.230 nan 0.000 0.410 540 T N -3.442 111.241 114.554 0.216 0.000 2.927 540 T HA 0.358 4.707 4.350 -0.002 0.000 0.281 540 T C 0.276 175.314 174.700 0.564 0.000 0.998 540 T CA -0.594 61.723 62.100 0.361 0.000 1.019 540 T CB 0.989 70.052 68.868 0.325 0.000 1.061 540 T HN 0.581 nan 8.240 nan 0.000 0.518 541 H N -1.468 117.744 119.070 0.237 0.000 2.748 541 H HA -0.121 4.434 4.556 -0.002 0.000 0.322 541 H C 0.020 175.427 175.328 0.132 0.000 1.208 541 H CA 0.456 56.595 56.048 0.152 0.000 1.151 541 H CB -1.908 27.906 29.762 0.086 0.000 1.505 541 H HN 0.762 nan 8.280 nan 0.000 0.429 542 I N 0.318 121.047 120.570 0.266 0.000 2.779 542 I HA 0.019 4.188 4.170 -0.002 0.000 0.285 542 I C 0.829 176.948 176.117 0.003 0.000 1.134 542 I CA -0.098 61.274 61.300 0.119 0.000 1.398 542 I CB 0.595 38.656 38.000 0.101 0.000 1.404 542 I HN 0.398 nan 8.210 nan 0.000 0.587 543 D N 4.813 125.158 120.400 -0.091 0.000 2.339 543 D HA 0.267 4.905 4.640 -0.002 0.000 0.256 543 D C 0.879 177.104 176.300 -0.125 0.000 1.214 543 D CA 0.352 54.229 54.000 -0.205 0.000 0.877 543 D CB 1.495 41.946 40.800 -0.581 0.000 1.111 543 D HN 0.602 nan 8.370 nan 0.000 0.478 544 A N 3.920 126.694 122.820 -0.077 0.000 1.883 544 A HA -0.273 4.045 4.320 -0.002 0.000 0.217 544 A C 1.948 179.544 177.584 0.020 0.000 1.186 544 A CA 1.825 53.852 52.037 -0.017 0.000 0.624 544 A CB -0.920 18.077 19.000 -0.005 0.000 0.822 544 A HN 0.869 nan 8.150 nan 0.000 0.444 545 H N -1.071 117.925 119.070 -0.124 0.000 2.352 545 H HA -0.098 4.456 4.556 -0.002 0.000 0.299 545 H C 1.694 177.092 175.328 0.117 0.000 1.097 545 H CA 2.007 58.027 56.048 -0.047 0.000 1.311 545 H CB -0.460 29.239 29.762 -0.105 0.000 1.377 545 H HN 0.570 nan 8.280 nan 0.000 0.504 546 F N -0.663 119.262 119.950 -0.041 0.000 2.186 546 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 546 F C 2.632 178.364 175.800 -0.114 0.000 1.090 546 F CA 0.220 58.160 58.000 -0.100 0.000 1.307 546 F CB -0.096 38.881 39.000 -0.038 0.000 1.019 546 F HN 0.175 nan 8.300 nan 0.000 0.489 547 L N 0.295 121.570 121.223 0.087 0.000 2.017 547 L HA -0.236 4.102 4.340 -0.002 0.000 0.208 547 L C 2.791 179.610 176.870 -0.085 0.000 1.073 547 L CA 1.854 56.683 54.840 -0.019 0.000 0.745 547 L CB -0.519 41.519 42.059 -0.034 0.000 0.894 547 L HN 0.208 nan 8.230 nan 0.000 0.432 548 S N -1.179 114.478 115.700 -0.072 0.000 2.400 548 S HA -0.270 4.199 4.470 -0.002 0.000 0.232 548 S C 1.736 176.284 174.600 -0.087 0.000 1.025 548 S CA 1.216 59.363 58.200 -0.089 0.000 0.993 548 S CB -0.380 62.801 63.200 -0.033 0.000 0.808 548 S HN 0.541 nan 8.310 nan 0.000 0.478 549 Q N 0.935 120.677 119.800 -0.098 0.000 2.137 549 Q HA -0.047 4.292 4.340 -0.002 0.000 0.198 549 Q C 2.617 178.580 176.000 -0.063 0.000 0.960 549 Q CA 1.695 57.444 55.803 -0.091 0.000 0.847 549 Q CB -0.494 28.166 28.738 -0.129 0.000 0.915 549 Q HN 0.925 nan 8.270 nan 0.000 0.448 550 T N -0.652 113.864 114.554 -0.063 0.000 2.821 550 T HA -0.078 4.270 4.350 -0.002 0.000 0.267 550 T C 1.657 176.334 174.700 -0.039 0.000 1.046 550 T CA 0.831 62.896 62.100 -0.058 0.000 1.139 550 T CB -0.063 68.776 68.868 -0.049 0.000 0.871 550 T HN 0.114 nan 8.240 nan 0.000 0.454 551 K N 0.987 121.327 120.400 -0.099 0.000 2.057 551 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 551 K C 2.653 179.315 176.600 0.103 0.000 1.050 551 K CA 1.447 57.674 56.287 -0.100 0.000 0.935 551 K CB -0.267 31.904 32.500 -0.548 0.000 0.715 551 K HN 0.506 nan 8.250 nan 0.000 0.439 552 Q N 0.856 120.679 119.800 0.039 0.000 2.124 552 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 552 Q C 1.906 177.942 176.000 0.061 0.000 0.977 552 Q CA 1.475 57.320 55.803 0.070 0.000 0.850 552 Q CB -0.107 28.650 28.738 0.031 0.000 0.901 552 Q HN 0.314 nan 8.270 nan 0.000 0.429 553 A N 0.055 122.892 122.820 0.028 0.000 2.121 553 A HA 0.084 4.403 4.320 -0.002 0.000 0.218 553 A C 1.548 179.151 177.584 0.031 0.000 1.154 553 A CA 1.117 53.161 52.037 0.012 0.000 0.679 553 A CB -0.834 18.151 19.000 -0.026 0.000 0.795 553 A HN 0.723 nan 8.150 nan 0.000 0.458 554 G N -0.259 108.589 108.800 0.080 0.000 2.198 554 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.257 554 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.257 554 G C -0.286 174.653 174.900 0.065 0.000 1.042 554 G CA 0.225 45.383 45.100 0.096 0.000 0.791 554 G HN 0.529 nan 8.290 nan 0.000 0.502 555 D N -0.890 119.544 120.400 0.058 0.000 2.368 555 D HA 0.083 4.722 4.640 -0.002 0.000 0.240 555 D C 1.562 177.898 176.300 0.060 0.000 1.169 555 D CA -0.059 53.962 54.000 0.036 0.000 0.906 555 D CB 0.352 41.155 40.800 0.005 0.000 1.187 555 D HN 0.346 nan 8.370 nan 0.000 0.435 556 N N -0.347 118.387 118.700 0.057 0.000 2.216 556 N HA -0.076 4.662 4.740 -0.002 0.000 0.183 556 N C -0.005 175.352 175.510 -0.256 0.000 1.017 556 N CA 0.651 53.667 53.050 -0.056 0.000 0.861 556 N CB 0.185 38.707 38.487 0.059 0.000 0.986 556 N HN 0.245 nan 8.380 nan 0.000 0.428 557 F N 0.433 120.423 119.950 0.067 0.000 2.531 557 F HA 0.338 4.864 4.527 -0.002 0.000 0.333 557 F C -1.755 174.111 175.800 0.111 0.000 1.292 557 F CA -2.055 56.010 58.000 0.108 0.000 1.184 557 F CB 1.413 40.469 39.000 0.093 0.000 1.426 557 F HN -0.072 nan 8.300 nan 0.000 0.559 558 P HA -0.287 nan 4.420 nan 0.000 0.216 558 P C 1.658 179.052 177.300 0.156 0.000 1.153 558 P CA 1.762 64.930 63.100 0.112 0.000 0.858 558 P CB 0.195 31.904 31.700 0.015 0.000 0.789 559 Y N 0.804 121.189 120.300 0.142 0.000 2.114 559 Y HA -0.151 4.398 4.550 -0.002 0.000 0.284 559 Y C 2.628 178.717 175.900 0.315 0.000 1.143 559 Y CA 1.548 59.780 58.100 0.220 0.000 1.135 559 Y CB -1.091 37.535 38.460 0.277 0.000 0.980 559 Y HN -0.254 nan 8.280 nan 0.000 0.499 560 L N -1.482 120.001 121.223 0.434 0.000 2.083 560 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 560 L C 2.266 179.374 176.870 0.396 0.000 1.083 560 L CA 0.988 56.023 54.840 0.325 0.000 0.752 560 L CB -0.824 41.238 42.059 0.005 0.000 0.899 560 L HN 0.110 nan 8.230 nan 0.000 0.433 561 V N 0.184 120.257 119.914 0.266 0.000 2.307 561 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 561 V C 2.752 178.975 176.094 0.216 0.000 1.045 561 V CA 1.870 64.272 62.300 0.171 0.000 1.024 561 V CB -0.779 30.989 31.823 -0.091 0.000 0.651 561 V HN 0.472 nan 8.190 nan 0.000 0.449 562 A N -1.474 121.422 122.820 0.127 0.000 1.969 562 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 562 A C 2.130 179.798 177.584 0.141 0.000 1.169 562 A CA 1.746 53.854 52.037 0.117 0.000 0.635 562 A CB -0.684 18.346 19.000 0.050 0.000 0.810 562 A HN 0.602 nan 8.150 nan 0.000 0.445 563 Y N 0.167 120.466 120.300 -0.001 0.000 2.163 563 Y HA -0.219 4.330 4.550 -0.002 0.000 0.288 563 Y C 2.662 178.601 175.900 0.065 0.000 1.136 563 Y CA 2.274 60.373 58.100 -0.002 0.000 1.147 563 Y CB -0.345 38.108 38.460 -0.011 0.000 0.987 563 Y HN 0.440 nan 8.280 nan 0.000 0.509 564 Q N 0.514 120.462 119.800 0.248 0.000 2.096 564 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 564 Q C 2.196 178.152 176.000 -0.074 0.000 0.982 564 Q CA 2.237 58.066 55.803 0.043 0.000 0.850 564 Q CB -0.698 28.156 28.738 0.193 0.000 0.901 564 Q HN 0.476 nan 8.270 nan 0.000 0.422 565 A N -0.816 122.045 122.820 0.069 0.000 1.972 565 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 565 A C 2.269 179.870 177.584 0.029 0.000 1.169 565 A CA 1.829 53.821 52.037 -0.075 0.000 0.635 565 A CB -0.910 17.954 19.000 -0.226 0.000 0.810 565 A HN 0.512 nan 8.150 nan 0.000 0.446 566 T N -0.000 114.616 114.554 0.104 0.000 2.737 566 T HA -0.129 4.220 4.350 -0.002 0.000 0.265 566 T C 2.034 176.667 174.700 -0.111 0.000 1.038 566 T CA 2.039 64.178 62.100 0.064 0.000 1.144 566 T CB -0.754 67.979 68.868 -0.224 0.000 0.866 566 T HN 0.651 nan 8.240 nan 0.000 0.434 567 V N -0.188 119.559 119.914 -0.277 0.000 2.490 567 V HA -0.146 3.972 4.120 -0.002 0.000 0.250 567 V C 2.488 178.487 176.094 -0.158 0.000 1.061 567 V CA 1.248 63.394 62.300 -0.255 0.000 1.064 567 V CB -1.658 29.899 31.823 -0.443 0.000 0.670 567 V HN 0.534 nan 8.190 nan 0.000 0.461 568 C N 0.921 120.118 119.300 -0.172 0.000 2.453 568 C HA 0.143 4.602 4.460 -0.002 0.000 0.277 568 C C 3.335 178.281 174.990 -0.075 0.000 1.262 568 C CA 1.149 60.068 59.018 -0.165 0.000 1.718 568 C CB -1.344 26.239 27.740 -0.262 0.000 2.031 568 C HN 0.722 nan 8.230 nan 0.000 0.480 569 A N 0.281 123.105 122.820 0.007 0.000 1.902 569 A HA -0.184 4.134 4.320 -0.002 0.000 0.217 569 A C 2.104 179.706 177.584 0.031 0.000 1.181 569 A CA 1.523 53.606 52.037 0.076 0.000 0.623 569 A CB -0.522 18.638 19.000 0.267 0.000 0.818 569 A HN 0.592 nan 8.150 nan 0.000 0.443 570 R N -0.845 119.662 120.500 0.012 0.000 2.328 570 R HA 0.116 4.455 4.340 -0.002 0.000 0.207 570 R C 1.512 177.815 176.300 0.005 0.000 1.056 570 R CA 0.832 56.931 56.100 -0.002 0.000 1.016 570 R CB -0.170 30.120 30.300 -0.017 0.000 0.872 570 R HN 0.503 nan 8.270 nan 0.000 0.471 571 A N -0.819 122.002 122.820 0.002 0.000 2.382 571 A HA 0.093 4.412 4.320 -0.002 0.000 0.228 571 A C 0.161 177.737 177.584 -0.014 0.000 1.217 571 A CA -0.211 51.829 52.037 0.006 0.000 0.923 571 A CB 0.315 19.331 19.000 0.027 0.000 0.979 571 A HN 0.307 nan 8.150 nan 0.000 0.515 572 Q N -1.288 118.498 119.800 -0.024 0.000 2.468 572 Q HA -0.215 4.124 4.340 -0.002 0.000 0.289 572 Q C 0.076 176.036 176.000 -0.067 0.000 1.299 572 Q CA 0.426 56.204 55.803 -0.042 0.000 0.838 572 Q CB -1.952 26.771 28.738 -0.025 0.000 1.195 572 Q HN 0.965 nan 8.270 nan 0.000 0.456 573 A N 0.629 123.400 122.820 -0.081 0.000 2.380 573 A HA 0.885 5.204 4.320 -0.002 0.000 0.315 573 A C -2.435 175.054 177.584 -0.159 0.000 1.101 573 A CA -1.465 50.512 52.037 -0.100 0.000 0.771 573 A CB 1.333 20.275 19.000 -0.097 0.000 1.287 573 A HN 0.043 nan 8.150 nan 0.000 0.436 574 P HA 0.298 nan 4.420 nan 0.000 0.274 574 P C -2.713 174.278 177.300 -0.515 0.000 1.237 574 P CA -1.163 61.768 63.100 -0.282 0.000 0.793 574 P CB 0.417 32.031 31.700 -0.143 0.000 0.977 575 P HA 0.189 nan 4.420 nan 0.000 0.275 575 P C -2.013 174.666 177.300 -1.035 0.000 1.266 575 P CA -1.581 60.858 63.100 -1.102 0.000 0.793 575 P CB -0.766 30.106 31.700 -1.380 0.000 1.074 576 P HA -0.130 nan 4.420 nan 0.000 0.217 576 P C 0.701 177.719 177.300 -0.470 0.000 1.148 576 P CA 1.844 64.559 63.100 -0.642 0.000 0.828 576 P CB 0.011 31.420 31.700 -0.485 0.000 0.783 577 S N -3.944 111.399 115.700 -0.595 0.000 2.800 577 S HA 0.361 4.830 4.470 -0.002 0.000 0.293 577 S C -1.496 172.872 174.600 -0.386 0.000 1.209 577 S CA -0.855 57.171 58.200 -0.290 0.000 0.884 577 S CB -0.016 63.211 63.200 0.045 0.000 1.244 577 S HN 0.006 nan 8.310 nan 0.000 0.540 578 W N 1.454 122.833 121.300 0.133 0.000 2.145 578 W HA 0.412 5.070 4.660 -0.003 0.000 0.370 578 W C -0.627 175.986 176.519 0.156 0.000 0.850 578 W CA -0.484 56.947 57.345 0.144 0.000 2.615 578 W CB 0.373 29.870 29.460 0.063 0.000 1.376 578 W HN 0.546 nan 8.180 nan 0.000 0.654 579 D N -0.154 120.464 120.400 0.364 0.000 2.393 579 D HA -0.006 4.633 4.640 -0.002 0.000 0.246 579 D C 1.456 177.837 176.300 0.135 0.000 1.275 579 D CA 0.113 54.234 54.000 0.201 0.000 0.979 579 D CB 0.615 41.488 40.800 0.121 0.000 1.101 579 D HN 0.154 nan 8.370 nan 0.000 0.505 580 Q N -0.397 119.428 119.800 0.042 0.000 2.135 580 Q HA -0.179 4.159 4.340 -0.002 0.000 0.204 580 Q C 1.999 177.939 176.000 -0.100 0.000 0.981 580 Q CA 0.995 56.798 55.803 -0.000 0.000 0.856 580 Q CB -0.136 28.590 28.738 -0.020 0.000 0.902 580 Q HN 0.466 nan 8.270 nan 0.000 0.425 581 M N -0.574 118.877 119.600 -0.248 0.000 2.192 581 M HA -0.213 4.266 4.480 -0.002 0.000 0.259 581 M C 0.219 176.057 176.300 -0.771 0.000 1.071 581 M CA 1.768 56.717 55.300 -0.585 0.000 1.082 581 M CB 0.054 32.144 32.600 -0.850 0.000 1.373 581 M HN 0.247 nan 8.290 nan 0.000 0.408 582 W N 0.128 121.406 121.300 -0.036 0.000 2.966 582 W HA 0.233 4.892 4.660 -0.001 0.000 0.406 582 W C 1.533 178.048 176.519 -0.006 0.000 1.027 582 W CA -0.519 56.770 57.345 -0.093 0.000 1.930 582 W CB -0.116 29.214 29.460 -0.217 0.000 1.144 582 W HN 0.202 nan 8.180 nan 0.000 0.626 583 K N 0.187 120.670 120.400 0.138 0.000 2.360 583 K HA -0.211 4.107 4.320 -0.002 0.000 0.201 583 K C 1.533 178.193 176.600 0.100 0.000 1.046 583 K CA 1.764 58.139 56.287 0.147 0.000 0.940 583 K CB -1.006 31.536 32.500 0.071 0.000 0.748 583 K HN 0.347 nan 8.250 nan 0.000 0.465 584 C N -0.428 118.881 119.300 0.015 0.000 2.449 584 C HA 0.195 4.653 4.460 -0.002 0.000 0.283 584 C C 1.882 176.824 174.990 -0.080 0.000 1.453 584 C CA -0.293 58.683 59.018 -0.070 0.000 1.779 584 C CB -1.123 26.487 27.740 -0.217 0.000 1.779 584 C HN 0.477 nan 8.230 nan 0.000 0.546 585 L N -0.769 120.470 121.223 0.027 0.000 2.731 585 L HA 0.288 4.627 4.340 -0.002 0.000 0.240 585 L C 2.233 179.308 176.870 0.342 0.000 1.120 585 L CA -0.038 54.860 54.840 0.098 0.000 0.913 585 L CB -0.285 41.769 42.059 -0.008 0.000 1.213 585 L HN 0.106 nan 8.230 nan 0.000 0.515 586 I N 0.530 121.326 120.570 0.378 0.000 2.300 586 I HA -0.260 3.909 4.170 -0.002 0.000 0.252 586 I C 2.079 178.221 176.117 0.041 0.000 1.119 586 I CA 1.550 62.979 61.300 0.215 0.000 1.384 586 I CB -0.092 37.983 38.000 0.126 0.000 1.062 586 I HN 0.138 nan 8.210 nan 0.000 0.426 587 R N -0.296 120.257 120.500 0.088 0.000 2.423 587 R HA 0.189 4.528 4.340 -0.002 0.000 0.248 587 R C 0.482 176.824 176.300 0.071 0.000 1.019 587 R CA 0.180 56.315 56.100 0.058 0.000 1.119 587 R CB 0.046 30.392 30.300 0.077 0.000 1.176 587 R HN 0.278 nan 8.270 nan 0.000 0.526 588 L N -0.803 120.476 121.223 0.094 0.000 3.217 588 L HA 0.211 4.550 4.340 -0.002 0.000 0.288 588 L C 1.480 178.389 176.870 0.065 0.000 1.202 588 L CA 0.369 55.262 54.840 0.087 0.000 1.027 588 L CB 0.418 42.546 42.059 0.116 0.000 1.427 588 L HN -0.128 nan 8.230 nan 0.000 0.600 589 K N 1.097 121.527 120.400 0.051 0.000 2.077 589 K HA -0.152 4.167 4.320 -0.002 0.000 0.213 589 K C -0.831 175.767 176.600 -0.003 0.000 1.051 589 K CA 1.885 58.187 56.287 0.025 0.000 0.929 589 K CB -1.035 31.378 32.500 -0.146 0.000 0.715 589 K HN 0.285 nan 8.250 nan 0.000 0.451 590 P HA -0.106 nan 4.420 nan 0.000 0.250 590 P C 0.205 177.525 177.300 0.032 0.000 1.239 590 P CA 1.389 64.523 63.100 0.058 0.000 0.756 590 P CB -0.034 31.690 31.700 0.040 0.000 1.013 591 T N -5.317 109.157 114.554 -0.134 0.000 3.092 591 T HA 0.195 4.543 4.350 -0.002 0.000 0.273 591 T C 0.443 174.849 174.700 -0.491 0.000 0.898 591 T CA -0.218 61.761 62.100 -0.202 0.000 0.868 591 T CB -0.300 68.534 68.868 -0.057 0.000 1.228 591 T HN -0.045 nan 8.240 nan 0.000 0.555 592 L N 3.629 124.537 121.223 -0.524 0.000 2.260 592 L HA 0.598 4.937 4.340 -0.002 0.000 0.289 592 L C -0.217 176.314 176.870 -0.565 0.000 1.057 592 L CA -0.729 53.876 54.840 -0.392 0.000 0.811 592 L CB 0.407 42.410 42.059 -0.093 0.000 1.184 592 L HN 0.321 nan 8.230 nan 0.000 0.429 593 H N 1.793 120.880 119.070 0.029 0.000 2.960 593 H HA 0.700 5.255 4.556 -0.002 0.000 0.338 593 H C 0.289 175.615 175.328 -0.003 0.000 1.261 593 H CA -0.226 55.835 56.048 0.021 0.000 1.136 593 H CB 1.838 31.611 29.762 0.018 0.000 1.875 593 H HN 0.674 nan 8.280 nan 0.000 0.550 594 G N 0.491 109.372 108.800 0.134 0.000 2.681 594 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.220 594 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.220 594 G C -2.910 171.992 174.900 0.003 0.000 1.353 594 G CA -0.989 44.141 45.100 0.050 0.000 0.872 594 G HN 0.497 nan 8.290 nan 0.000 0.557 595 P HA 0.447 nan 4.420 nan 0.000 0.274 595 P C -0.013 177.236 177.300 -0.085 0.000 1.237 595 P CA -0.021 63.049 63.100 -0.050 0.000 0.793 595 P CB 0.826 32.502 31.700 -0.040 0.000 0.977 596 T N 3.012 117.488 114.554 -0.131 0.000 2.799 596 T HA 0.338 4.687 4.350 -0.002 0.000 0.286 596 T C -2.334 172.261 174.700 -0.175 0.000 0.973 596 T CA -1.320 60.663 62.100 -0.196 0.000 1.035 596 T CB 0.410 69.105 68.868 -0.290 0.000 0.932 596 T HN 0.194 nan 8.240 nan 0.000 0.469 597 P HA 0.215 nan 4.420 nan 0.000 0.252 597 P C -0.503 176.640 177.300 -0.262 0.000 1.727 597 P CA -0.572 62.436 63.100 -0.154 0.000 1.134 597 P CB -0.084 31.537 31.700 -0.131 0.000 1.876 598 L N 3.518 124.602 121.223 -0.231 0.000 2.500 598 L HA 0.048 4.387 4.340 -0.002 0.000 0.272 598 L C 0.869 177.538 176.870 -0.336 0.000 1.149 598 L CA 0.637 55.307 54.840 -0.284 0.000 0.897 598 L CB -0.079 41.856 42.059 -0.206 0.000 1.178 598 L HN 0.302 nan 8.230 nan 0.000 0.473 599 L N 5.899 126.787 121.223 -0.558 0.000 2.354 599 L HA 0.179 4.518 4.340 -0.002 0.000 0.212 599 L C -0.530 175.899 176.870 -0.734 0.000 1.091 599 L CA -0.110 54.296 54.840 -0.723 0.000 0.828 599 L CB -0.313 41.065 42.059 -1.137 0.000 0.973 599 L HN 0.684 nan 8.230 nan 0.000 0.461 600 Y N -2.816 117.315 120.300 -0.281 0.000 2.891 600 Y HA 0.462 5.011 4.550 -0.002 0.000 0.361 600 Y C -0.892 174.844 175.900 -0.273 0.000 1.255 600 Y CA -2.295 55.508 58.100 -0.496 0.000 1.103 600 Y CB 0.443 38.281 38.460 -1.037 0.000 1.454 600 Y HN -0.240 nan 8.280 nan 0.000 0.449 601 R N 1.275 121.779 120.500 0.007 0.000 2.272 601 R HA 0.564 4.902 4.340 -0.002 0.000 0.323 601 R C -0.206 176.158 176.300 0.107 0.000 1.002 601 R CA -0.354 55.790 56.100 0.074 0.000 0.900 601 R CB 0.710 31.032 30.300 0.037 0.000 1.151 601 R HN 0.757 nan 8.270 nan 0.000 0.507 602 L N 0.825 122.153 121.223 0.176 0.000 2.585 602 L HA 0.358 4.696 4.340 -0.002 0.000 0.226 602 L C 1.048 177.980 176.870 0.103 0.000 1.113 602 L CA 0.065 54.969 54.840 0.108 0.000 0.876 602 L CB 0.371 42.514 42.059 0.139 0.000 1.072 602 L HN 0.755 nan 8.230 nan 0.000 0.468 603 G N -0.629 108.254 108.800 0.138 0.000 2.510 603 G HA2 0.561 4.520 3.960 -0.002 0.000 0.277 603 G HA3 0.561 4.520 3.960 -0.002 0.000 0.277 603 G C -1.661 173.306 174.900 0.112 0.000 1.223 603 G CA 0.002 45.171 45.100 0.115 0.000 0.887 603 G HN -0.041 nan 8.290 nan 0.000 0.485 604 A N -0.671 122.213 122.820 0.107 0.000 2.388 604 A HA 0.610 4.929 4.320 -0.002 0.000 0.257 604 A C -0.211 177.417 177.584 0.073 0.000 1.095 604 A CA -0.197 51.887 52.037 0.079 0.000 0.791 604 A CB 0.773 19.815 19.000 0.070 0.000 1.029 604 A HN 1.271 nan 8.150 nan 0.000 0.489 605 V N 3.914 123.845 119.914 0.028 0.000 2.328 605 V HA 0.199 4.318 4.120 -0.002 0.000 0.278 605 V C 0.511 176.590 176.094 -0.025 0.000 1.021 605 V CA -0.384 61.903 62.300 -0.022 0.000 0.838 605 V CB 0.821 32.618 31.823 -0.043 0.000 0.999 605 V HN 1.072 nan 8.190 nan 0.000 0.447 606 Q N 2.492 122.267 119.800 -0.042 0.000 2.274 606 Q HA 0.114 4.453 4.340 -0.002 0.000 0.198 606 Q C 1.049 177.029 176.000 -0.034 0.000 0.955 606 Q CA 0.273 56.065 55.803 -0.017 0.000 0.859 606 Q CB 0.240 28.988 28.738 0.017 0.000 0.956 606 Q HN 0.788 nan 8.270 nan 0.000 0.516 607 N N 1.326 119.977 118.700 -0.082 0.000 2.263 607 N HA -0.042 4.697 4.740 -0.002 0.000 0.239 607 N C -0.552 174.915 175.510 -0.072 0.000 1.317 607 N CA -0.008 52.998 53.050 -0.075 0.000 0.909 607 N CB 0.742 39.148 38.487 -0.136 0.000 1.171 607 N HN 0.045 nan 8.380 nan 0.000 0.492 608 E N -0.236 119.930 120.200 -0.057 0.000 2.404 608 E HA 0.199 4.548 4.350 -0.002 0.000 0.261 608 E C -0.814 175.739 176.600 -0.078 0.000 1.074 608 E CA -0.312 56.058 56.400 -0.051 0.000 0.917 608 E CB 1.215 30.896 29.700 -0.032 0.000 0.965 608 E HN 0.183 nan 8.360 nan 0.000 0.433 609 V N 1.334 121.208 119.914 -0.068 0.000 2.735 609 V HA 0.402 4.521 4.120 -0.002 0.000 0.310 609 V C -0.255 175.802 176.094 -0.061 0.000 1.061 609 V CA -0.649 61.602 62.300 -0.082 0.000 0.913 609 V CB 2.214 33.987 31.823 -0.083 0.000 1.005 609 V HN 0.732 nan 8.190 nan 0.000 0.428 610 T N 0.916 115.431 114.554 -0.066 0.000 2.861 610 T HA 0.505 4.853 4.350 -0.002 0.000 0.287 610 T C 0.346 175.021 174.700 -0.042 0.000 1.003 610 T CA 0.300 62.374 62.100 -0.043 0.000 0.977 610 T CB 1.548 70.398 68.868 -0.029 0.000 0.996 610 T HN 0.953 nan 8.240 nan 0.000 0.448 611 T N -0.248 114.291 114.554 -0.026 0.000 3.182 611 T HA 0.146 4.495 4.350 -0.002 0.000 0.277 611 T C 1.418 176.123 174.700 0.008 0.000 1.013 611 T CA 0.345 62.433 62.100 -0.019 0.000 0.900 611 T CB -0.363 68.491 68.868 -0.025 0.000 1.098 611 T HN 0.673 nan 8.240 nan 0.000 0.543 612 T N -1.734 112.828 114.554 0.014 0.000 3.129 612 T HA 0.096 4.445 4.350 -0.002 0.000 0.251 612 T C 0.713 175.430 174.700 0.029 0.000 1.117 612 T CA -0.273 61.834 62.100 0.013 0.000 1.034 612 T CB -0.531 68.332 68.868 -0.009 0.000 0.968 612 T HN 0.520 nan 8.240 nan 0.000 0.526 613 H N 2.835 121.884 119.070 -0.034 0.000 2.897 613 H HA 0.137 4.692 4.556 -0.002 0.000 0.347 613 H C -1.769 173.558 175.328 -0.002 0.000 1.068 613 H CA -1.609 54.422 56.048 -0.029 0.000 1.426 613 H CB 1.542 31.274 29.762 -0.050 0.000 1.410 613 H HN -0.020 nan 8.280 nan 0.000 0.597 614 P HA -0.217 nan 4.420 nan 0.000 0.216 614 P C 1.780 179.236 177.300 0.260 0.000 1.154 614 P CA 1.067 64.236 63.100 0.116 0.000 0.865 614 P CB 0.321 32.023 31.700 0.004 0.000 0.789 615 I N -0.848 119.981 120.570 0.432 0.000 2.163 615 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 615 I C 2.000 178.240 176.117 0.205 0.000 1.085 615 I CA 2.018 63.479 61.300 0.269 0.000 1.347 615 I CB -2.028 36.065 38.000 0.156 0.000 1.044 615 I HN 0.045 nan 8.210 nan 0.000 0.408 616 T N 1.409 116.037 114.554 0.123 0.000 2.720 616 T HA -0.208 4.140 4.350 -0.002 0.000 0.268 616 T C 1.903 176.652 174.700 0.083 0.000 1.037 616 T CA 1.494 63.623 62.100 0.048 0.000 1.144 616 T CB -0.207 68.665 68.868 0.006 0.000 0.864 616 T HN 0.379 nan 8.240 nan 0.000 0.444 617 K N 0.101 120.567 120.400 0.111 0.000 2.026 617 K HA -0.111 4.207 4.320 -0.002 0.000 0.208 617 K C 2.146 178.809 176.600 0.103 0.000 1.048 617 K CA 1.376 57.716 56.287 0.088 0.000 0.929 617 K CB -0.423 32.127 32.500 0.084 0.000 0.713 617 K HN 0.340 nan 8.250 nan 0.000 0.439 618 Y N 2.143 122.471 120.300 0.046 0.000 2.081 618 Y HA -0.246 4.302 4.550 -0.003 0.000 0.280 618 Y C 1.901 177.826 175.900 0.042 0.000 1.163 618 Y CA 1.477 59.602 58.100 0.041 0.000 1.135 618 Y CB -0.314 38.175 38.460 0.049 0.000 0.970 618 Y HN -0.059 nan 8.280 nan 0.000 0.498 619 I N -0.237 120.350 120.570 0.028 0.000 2.264 619 I HA -0.385 3.783 4.170 -0.002 0.000 0.248 619 I C 2.434 178.540 176.117 -0.018 0.000 1.111 619 I CA 1.746 63.037 61.300 -0.014 0.000 1.382 619 I CB -0.437 37.658 38.000 0.158 0.000 1.060 619 I HN 0.357 nan 8.210 nan 0.000 0.418 620 M N 0.284 119.883 119.600 -0.002 0.000 2.117 620 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 620 M C 2.575 178.840 176.300 -0.059 0.000 1.065 620 M CA 1.914 57.210 55.300 -0.006 0.000 1.114 620 M CB -0.492 32.109 32.600 0.002 0.000 1.361 620 M HN 0.301 nan 8.290 nan 0.000 0.408 621 A N -0.408 122.351 122.820 -0.102 0.000 1.933 621 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 621 A C 2.224 179.709 177.584 -0.164 0.000 1.175 621 A CA 1.541 53.502 52.037 -0.125 0.000 0.628 621 A CB -1.215 17.708 19.000 -0.129 0.000 0.814 621 A HN 0.621 nan 8.150 nan 0.000 0.444 622 C N -0.986 118.172 119.300 -0.235 0.000 2.432 622 C HA -0.018 4.441 4.460 -0.002 0.000 0.282 622 C C 2.747 177.724 174.990 -0.022 0.000 1.388 622 C CA 1.204 60.123 59.018 -0.165 0.000 1.777 622 C CB -1.339 26.250 27.740 -0.251 0.000 1.882 622 C HN 0.632 nan 8.230 nan 0.000 0.520 623 M N -0.168 119.396 119.600 -0.060 0.000 2.351 623 M HA -0.044 4.435 4.480 -0.002 0.000 0.250 623 M C 2.483 178.641 176.300 -0.236 0.000 1.145 623 M CA 1.148 56.322 55.300 -0.211 0.000 1.192 623 M CB -0.757 31.758 32.600 -0.141 0.000 1.267 623 M HN 0.156 nan 8.290 nan 0.000 0.467 624 S N 0.816 116.427 115.700 -0.148 0.000 2.401 624 S HA -0.101 4.368 4.470 -0.002 0.000 0.236 624 S C 0.745 175.265 174.600 -0.133 0.000 1.058 624 S CA 1.524 59.649 58.200 -0.125 0.000 1.151 624 S CB -0.371 62.781 63.200 -0.081 0.000 1.049 624 S HN 0.643 nan 8.310 nan 0.000 0.432 625 A N 0.000 122.749 122.820 -0.118 0.000 2.254 625 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 625 A CA 0.000 51.974 52.037 -0.106 0.000 0.836 625 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 625 A HN 0.000 nan 8.150 nan 0.000 0.486