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 3q4u_1_C DATA FIRST_RESID 204 DATA SEQUENCE VARDITLLEC VGKGRYGEVW RGSWQGENVA VKIFSSRDEK SWFRETELYN DATA SEQUENCE TVMLRHENIL GFIASDMTSR HSSTQLWLIT HYHEMGSLYD YLQLTTLDTV DATA SEQUENCE SCLRIVLSIA SGLAHLHIEI FGTQGKPAIA HRDLKSKNIL VKKNGQCCIA DATA SEQUENCE DLGLAVMHSQ STNQLDVGNN PRVGTKRYMA PEVLDETIQV DCFDSYKRVD DATA SEQUENCE IWAFGLVLWE VARRMVSNGI VEDYKPPFYD VVPNDPSFED MRKVVCVDQQ DATA SEQUENCE RPNIPNRWFS DPTLTSLAKL MKECWYQNPS ARLTALRIKK TLTKID 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.005 176.094 -0.149 0.000 1.182 204 V CA 0.000 62.169 62.300 -0.219 0.000 1.235 204 V CB 0.000 31.450 31.823 -0.621 0.000 1.184 205 A N 0.764 123.529 122.820 -0.092 0.000 1.883 205 A HA -0.230 3.842 4.320 -0.413 0.000 0.217 205 A C 2.198 179.763 177.584 -0.032 0.000 1.186 205 A CA 2.808 54.827 52.037 -0.030 0.000 0.624 205 A CB -0.570 18.293 19.000 -0.227 0.000 0.822 205 A HN 0.309 nan 8.150 nan 0.000 0.444 206 R N -0.227 120.239 120.500 -0.058 0.000 2.152 206 R HA -0.108 3.984 4.340 -0.413 0.000 0.232 206 R C 1.141 177.478 176.300 0.062 0.000 1.117 206 R CA 1.744 57.829 56.100 -0.026 0.000 0.981 206 R CB -1.152 29.129 30.300 -0.030 0.000 0.870 206 R HN 0.718 nan 8.270 nan 0.000 0.451 207 D N -0.462 120.016 120.400 0.129 0.000 2.349 207 D HA 0.197 4.589 4.640 -0.413 0.000 0.215 207 D C 0.378 176.844 176.300 0.276 0.000 1.016 207 D CA 0.298 54.426 54.000 0.213 0.000 0.870 207 D CB -0.035 40.960 40.800 0.324 0.000 0.917 207 D HN 0.392 nan 8.370 nan 0.000 0.524 208 I N 0.853 121.568 120.570 0.242 0.000 2.428 208 I HA 0.068 3.990 4.170 -0.413 0.000 0.289 208 I C 0.341 176.553 176.117 0.159 0.000 1.019 208 I CA 0.043 61.480 61.300 0.228 0.000 1.351 208 I CB 1.245 39.359 38.000 0.190 0.000 1.412 208 I HN -0.335 nan 8.210 nan 0.000 0.513 209 T N 7.377 122.000 114.554 0.115 0.000 2.743 209 T HA 0.410 4.512 4.350 -0.413 0.000 0.292 209 T C 0.080 174.799 174.700 0.031 0.000 0.972 209 T CA -0.534 61.606 62.100 0.066 0.000 0.967 209 T CB 0.385 69.287 68.868 0.057 0.000 0.926 209 T HN 0.279 nan 8.240 nan 0.000 0.459 210 L N 4.811 126.019 121.223 -0.025 0.000 2.418 210 L HA 0.243 4.335 4.340 -0.413 0.000 0.274 210 L C 1.100 178.032 176.870 0.104 0.000 1.135 210 L CA -0.176 54.618 54.840 -0.077 0.000 0.870 210 L CB 0.437 42.222 42.059 -0.456 0.000 1.154 210 L HN 0.646 nan 8.230 nan 0.000 0.462 211 L N 2.735 124.091 121.223 0.222 0.000 2.349 211 L HA 0.220 4.312 4.340 -0.413 0.000 0.200 211 L C 0.454 177.493 176.870 0.281 0.000 1.064 211 L CA 0.386 55.341 54.840 0.192 0.000 0.821 211 L CB 0.244 42.346 42.059 0.072 0.000 1.027 211 L HN 0.714 nan 8.230 nan 0.000 0.476 212 E N -1.296 119.082 120.200 0.296 0.000 2.388 212 E HA 0.158 4.260 4.350 -0.413 0.000 0.280 212 E C -1.619 174.658 176.600 -0.539 0.000 1.019 212 E CA -0.885 55.456 56.400 -0.099 0.000 0.806 212 E CB 1.537 31.177 29.700 -0.102 0.000 1.246 212 E HN -0.060 nan 8.360 nan 0.000 0.443 213 C N 2.549 121.100 119.300 -1.247 0.000 2.499 213 C HA 0.405 4.617 4.460 -0.413 0.000 0.386 213 C C 1.328 176.006 174.990 -0.520 0.000 1.293 213 C CA 0.261 58.483 59.018 -1.327 0.000 1.884 213 C CB -0.498 26.419 27.740 -1.371 0.000 2.509 213 C HN 0.600 nan 8.230 nan 0.000 0.566 214 V N 3.913 123.653 119.914 -0.290 0.000 3.528 214 V HA 0.555 4.427 4.120 -0.413 0.000 0.294 214 V C 0.720 176.788 176.094 -0.044 0.000 1.404 214 V CA 0.655 62.904 62.300 -0.085 0.000 1.065 214 V CB -0.409 31.459 31.823 0.076 0.000 0.904 214 V HN 1.111 nan 8.190 nan 0.000 0.435 215 G N 0.116 108.874 108.800 -0.070 0.000 2.768 215 G HA2 0.577 4.289 3.960 -0.413 0.000 0.297 215 G HA3 0.577 4.289 3.960 -0.413 0.000 0.297 215 G C -1.738 173.160 174.900 -0.003 0.000 1.430 215 G CA -0.688 44.422 45.100 0.017 0.000 1.030 215 G HN 0.218 nan 8.290 nan 0.000 0.553 216 K N 0.910 121.305 120.400 -0.008 0.000 2.501 216 K HA 0.754 4.826 4.320 -0.413 0.000 0.252 216 K C -0.259 176.250 176.600 -0.153 0.000 0.934 216 K CA -0.516 55.692 56.287 -0.133 0.000 0.797 216 K CB 2.316 34.742 32.500 -0.123 0.000 1.270 216 K HN 0.991 nan 8.250 nan 0.000 0.431 217 G N 0.260 108.765 108.800 -0.493 0.000 2.749 217 G HA2 0.445 4.157 3.960 -0.413 0.000 0.300 217 G HA3 0.445 4.157 3.960 -0.413 0.000 0.300 217 G C 0.114 174.775 174.900 -0.399 0.000 1.352 217 G CA -0.069 44.833 45.100 -0.331 0.000 0.789 217 G HN 0.575 nan 8.290 nan 0.000 0.509 218 R N -1.346 119.081 120.500 -0.122 0.000 2.148 218 R HA 0.009 4.101 4.340 -0.413 0.000 0.227 218 R C 2.217 178.481 176.300 -0.060 0.000 1.103 218 R CA 2.520 58.589 56.100 -0.050 0.000 0.983 218 R CB -1.765 28.568 30.300 0.056 0.000 0.874 218 R HN 1.040 nan 8.270 nan 0.000 0.451 219 Y N -1.915 118.407 120.300 0.037 0.000 2.439 219 Y HA 0.348 4.649 4.550 -0.415 0.000 0.292 219 Y C 1.139 177.042 175.900 0.005 0.000 1.130 219 Y CA 0.003 58.127 58.100 0.040 0.000 1.254 219 Y CB -0.129 38.337 38.460 0.010 0.000 1.000 219 Y HN 0.530 nan 8.280 nan 0.000 0.554 220 G N -0.378 107.987 108.800 -0.725 0.000 2.292 220 G HA2 0.176 3.888 3.960 -0.413 0.000 0.194 220 G HA3 0.176 3.888 3.960 -0.413 0.000 0.194 220 G C -1.653 172.893 174.900 -0.591 0.000 1.329 220 G CA -0.548 44.300 45.100 -0.421 0.000 1.100 220 G HN 0.251 nan 8.290 nan 0.000 0.470 221 E N -1.194 118.924 120.200 -0.137 0.000 2.343 221 E HA 0.550 4.652 4.350 -0.413 0.000 0.278 221 E C -1.251 175.456 176.600 0.179 0.000 0.910 221 E CA -0.751 55.659 56.400 0.018 0.000 0.757 221 E CB 3.127 32.934 29.700 0.179 0.000 1.218 221 E HN 0.408 nan 8.360 nan 0.000 0.435 222 V N 2.388 122.395 119.914 0.156 0.000 2.435 222 V HA 0.426 4.298 4.120 -0.413 0.000 0.290 222 V C -1.008 175.165 176.094 0.131 0.000 1.030 222 V CA -0.631 61.770 62.300 0.168 0.000 0.881 222 V CB 0.604 32.510 31.823 0.138 0.000 0.983 222 V HN 0.584 nan 8.190 nan 0.000 0.445 223 W N 2.879 124.142 121.300 -0.063 0.000 2.689 223 W HA 0.635 5.049 4.660 -0.410 0.000 0.340 223 W C 0.284 176.767 176.519 -0.060 0.000 1.060 223 W CA -0.897 56.404 57.345 -0.073 0.000 1.218 223 W CB 1.250 30.614 29.460 -0.160 0.000 1.410 223 W HN 0.382 nan 8.180 nan 0.000 0.528 224 R N 1.610 122.196 120.500 0.143 0.000 2.347 224 R HA 0.555 4.647 4.340 -0.413 0.000 0.304 224 R C 0.189 176.466 176.300 -0.038 0.000 1.072 224 R CA 0.121 56.143 56.100 -0.130 0.000 0.980 224 R CB 0.026 30.116 30.300 -0.349 0.000 0.986 224 R HN 0.729 nan 8.270 nan 0.000 0.448 225 G N 1.100 109.841 108.800 -0.099 0.000 2.569 225 G HA2 0.385 4.097 3.960 -0.413 0.000 0.300 225 G HA3 0.385 4.097 3.960 -0.413 0.000 0.300 225 G C -1.310 173.575 174.900 -0.024 0.000 1.269 225 G CA -0.714 44.366 45.100 -0.034 0.000 0.959 225 G HN 0.621 nan 8.290 nan 0.000 0.478 226 S N -1.017 114.706 115.700 0.038 0.000 2.454 226 S HA 0.661 4.883 4.470 -0.413 0.000 0.306 226 S C -1.520 173.194 174.600 0.189 0.000 1.100 226 S CA -0.740 57.503 58.200 0.072 0.000 1.087 226 S CB 1.658 64.878 63.200 0.034 0.000 1.019 226 S HN 0.858 nan 8.310 nan 0.000 0.480 227 W N 3.644 124.927 121.300 -0.029 0.000 2.802 227 W HA 0.382 4.793 4.660 -0.414 0.000 0.331 227 W C -0.438 176.071 176.519 -0.016 0.000 1.021 227 W CA -0.567 56.767 57.345 -0.017 0.000 1.259 227 W CB 0.543 29.989 29.460 -0.023 0.000 1.323 227 W HN 0.945 nan 8.180 nan 0.000 0.432 228 Q N 4.482 123.978 119.800 -0.506 0.000 2.453 228 Q HA -0.208 3.884 4.340 -0.413 0.000 0.294 228 Q C 1.205 177.012 176.000 -0.322 0.000 1.295 228 Q CA 1.651 57.123 55.803 -0.552 0.000 0.853 228 Q CB -1.515 26.615 28.738 -1.015 0.000 1.193 228 Q HN 1.429 nan 8.270 nan 0.000 0.461 229 G N -1.047 107.653 108.800 -0.168 0.000 2.143 229 G HA2 -0.262 3.450 3.960 -0.413 0.000 0.249 229 G HA3 -0.262 3.450 3.960 -0.413 0.000 0.249 229 G C -0.208 174.653 174.900 -0.064 0.000 0.981 229 G CA 0.480 45.520 45.100 -0.099 0.000 0.665 229 G HN 0.307 nan 8.290 nan 0.000 0.528 230 E N 0.139 120.313 120.200 -0.044 0.000 2.317 230 E HA 0.350 4.452 4.350 -0.413 0.000 0.270 230 E C -0.376 176.259 176.600 0.058 0.000 0.885 230 E CA -1.036 55.374 56.400 0.017 0.000 0.760 230 E CB 0.893 30.614 29.700 0.036 0.000 1.227 230 E HN 0.155 nan 8.360 nan 0.000 0.434 231 N N 0.834 119.554 118.700 0.034 0.000 2.492 231 N HA 0.177 4.669 4.740 -0.413 0.000 0.260 231 N C -0.070 175.476 175.510 0.060 0.000 1.215 231 N CA 0.143 53.173 53.050 -0.033 0.000 0.923 231 N CB 0.911 39.330 38.487 -0.114 0.000 1.092 231 N HN 0.312 nan 8.380 nan 0.000 0.448 232 V N -1.838 118.079 119.914 0.005 0.000 3.078 232 V HA 0.902 4.774 4.120 -0.413 0.000 0.311 232 V C -0.498 175.623 176.094 0.044 0.000 1.138 232 V CA -1.285 61.048 62.300 0.055 0.000 1.007 232 V CB 1.545 33.381 31.823 0.022 0.000 1.045 232 V HN 0.639 nan 8.190 nan 0.000 0.432 233 A N 1.923 124.823 122.820 0.133 0.000 2.290 233 A HA 0.836 4.908 4.320 -0.413 0.000 0.310 233 A C -0.523 177.079 177.584 0.031 0.000 1.202 233 A CA -0.618 51.523 52.037 0.175 0.000 0.837 233 A CB 1.213 20.360 19.000 0.244 0.000 1.139 233 A HN 1.453 nan 8.150 nan 0.000 0.509 234 V N 3.295 123.205 119.914 -0.008 0.000 2.376 234 V HA 0.314 4.186 4.120 -0.413 0.000 0.287 234 V C 0.115 176.164 176.094 -0.076 0.000 1.015 234 V CA -0.612 61.596 62.300 -0.153 0.000 0.834 234 V CB 1.269 32.790 31.823 -0.503 0.000 1.001 234 V HN 0.918 nan 8.190 nan 0.000 0.428 235 K N 5.480 125.896 120.400 0.026 0.000 2.248 235 K HA 0.599 4.671 4.320 -0.413 0.000 0.281 235 K C -0.897 175.752 176.600 0.082 0.000 1.054 235 K CA -0.418 55.899 56.287 0.050 0.000 0.903 235 K CB 0.756 33.288 32.500 0.052 0.000 1.077 235 K HN 0.642 nan 8.250 nan 0.000 0.474 236 I N 5.824 126.395 120.570 0.001 0.000 2.330 236 I HA 0.245 4.167 4.170 -0.413 0.000 0.289 236 I C -0.636 175.581 176.117 0.167 0.000 1.001 236 I CA -0.749 60.615 61.300 0.107 0.000 1.193 236 I CB 0.752 38.728 38.000 -0.040 0.000 1.345 236 I HN 0.476 nan 8.210 nan 0.000 0.461 237 F N 3.812 123.895 119.950 0.221 0.000 2.394 237 F HA 0.260 4.540 4.527 -0.412 0.000 0.340 237 F C 1.189 177.068 175.800 0.132 0.000 1.105 237 F CA -0.409 57.721 58.000 0.217 0.000 1.124 237 F CB 1.557 40.708 39.000 0.251 0.000 1.145 237 F HN 0.404 nan 8.300 nan 0.000 0.505 238 S N 1.314 117.171 115.700 0.262 0.000 2.558 238 S HA -0.036 4.186 4.470 -0.413 0.000 0.288 238 S C 1.342 176.052 174.600 0.183 0.000 1.318 238 S CA -0.148 58.156 58.200 0.174 0.000 1.056 238 S CB 0.578 63.852 63.200 0.123 0.000 0.853 238 S HN 0.793 nan 8.310 nan 0.000 0.505 239 S N 4.585 120.349 115.700 0.106 0.000 2.442 239 S HA -0.094 4.128 4.470 -0.413 0.000 0.236 239 S C 1.512 176.160 174.600 0.079 0.000 1.007 239 S CA 0.632 58.871 58.200 0.064 0.000 0.965 239 S CB -0.371 62.845 63.200 0.026 0.000 0.773 239 S HN 0.834 nan 8.310 nan 0.000 0.504 240 R N 1.240 121.800 120.500 0.100 0.000 2.316 240 R HA 0.119 4.211 4.340 -0.413 0.000 0.202 240 R C 0.166 176.552 176.300 0.144 0.000 1.029 240 R CA 0.940 57.102 56.100 0.102 0.000 1.018 240 R CB -0.161 30.195 30.300 0.092 0.000 0.888 240 R HN 0.501 nan 8.270 nan 0.000 0.471 241 D N 0.146 120.670 120.400 0.208 0.000 2.623 241 D HA 0.006 4.398 4.640 -0.413 0.000 0.252 241 D C 0.639 177.114 176.300 0.293 0.000 1.294 241 D CA 0.005 54.179 54.000 0.290 0.000 0.824 241 D CB 0.750 41.804 40.800 0.424 0.000 1.070 241 D HN 0.217 nan 8.370 nan 0.000 0.487 242 E N 1.311 121.625 120.200 0.189 0.000 2.130 242 E HA -0.193 3.909 4.350 -0.413 0.000 0.196 242 E C 1.608 178.356 176.600 0.246 0.000 0.998 242 E CA 1.101 57.602 56.400 0.170 0.000 0.806 242 E CB 0.325 30.078 29.700 0.088 0.000 0.738 242 E HN 0.140 nan 8.360 nan 0.000 0.459 243 K N -0.252 120.263 120.400 0.191 0.000 2.097 243 K HA -0.067 4.005 4.320 -0.413 0.000 0.205 243 K C 2.327 179.029 176.600 0.169 0.000 1.050 243 K CA 1.215 57.611 56.287 0.181 0.000 0.938 243 K CB 0.017 32.593 32.500 0.126 0.000 0.718 243 K HN -0.006 nan 8.250 nan 0.000 0.442 244 S N 0.611 116.420 115.700 0.181 0.000 2.356 244 S HA -0.187 4.035 4.470 -0.413 0.000 0.223 244 S C 1.427 176.054 174.600 0.044 0.000 1.032 244 S CA 1.284 59.591 58.200 0.177 0.000 1.005 244 S CB -0.363 63.053 63.200 0.360 0.000 0.867 244 S HN 0.486 nan 8.310 nan 0.000 0.449 245 W N 1.568 122.639 121.300 -0.381 0.000 2.318 245 W HA -0.223 4.188 4.660 -0.414 0.000 0.313 245 W C 1.881 178.257 176.519 -0.239 0.000 1.221 245 W CA 1.424 58.278 57.345 -0.818 0.000 1.266 245 W CB -0.632 28.199 29.460 -1.048 0.000 1.150 245 W HN 0.265 nan 8.180 nan 0.000 0.496 246 F N 1.477 121.262 119.950 -0.276 0.000 2.206 246 F HA -0.055 4.223 4.527 -0.413 0.000 0.298 246 F C 2.559 178.133 175.800 -0.378 0.000 1.090 246 F CA 2.129 59.845 58.000 -0.475 0.000 1.323 246 F CB -0.863 38.087 39.000 -0.084 0.000 1.028 246 F HN -0.192 nan 8.300 nan 0.000 0.492 247 R N 1.038 121.388 120.500 -0.250 0.000 2.083 247 R HA -0.167 3.925 4.340 -0.413 0.000 0.237 247 R C 2.204 178.254 176.300 -0.417 0.000 1.137 247 R CA 2.207 58.129 56.100 -0.297 0.000 0.951 247 R CB -0.668 29.554 30.300 -0.129 0.000 0.851 247 R HN 0.403 nan 8.270 nan 0.000 0.434 248 E N -1.110 118.877 120.200 -0.354 0.000 2.051 248 E HA -0.155 3.947 4.350 -0.413 0.000 0.192 248 E C 1.939 178.285 176.600 -0.423 0.000 0.991 248 E CA 1.821 58.021 56.400 -0.332 0.000 0.799 248 E CB -0.198 29.464 29.700 -0.063 0.000 0.748 248 E HN 0.387 nan 8.360 nan 0.000 0.449 249 T N 1.207 115.402 114.554 -0.597 0.000 2.720 249 T HA -0.215 3.887 4.350 -0.413 0.000 0.268 249 T C 1.856 176.152 174.700 -0.675 0.000 1.037 249 T CA 1.652 63.362 62.100 -0.650 0.000 1.144 249 T CB -0.217 68.036 68.868 -1.025 0.000 0.864 249 T HN 0.300 nan 8.240 nan 0.000 0.444 250 E N 0.692 120.368 120.200 -0.874 0.000 2.038 250 E HA -0.127 3.975 4.350 -0.413 0.000 0.195 250 E C 2.185 178.485 176.600 -0.499 0.000 1.000 250 E CA 1.028 56.978 56.400 -0.751 0.000 0.803 250 E CB -0.278 28.835 29.700 -0.979 0.000 0.750 250 E HN 0.427 nan 8.360 nan 0.000 0.448 251 L N -0.127 120.797 121.223 -0.497 0.000 2.079 251 L HA -0.208 3.884 4.340 -0.413 0.000 0.210 251 L C 2.449 179.071 176.870 -0.415 0.000 1.081 251 L CA 1.149 55.727 54.840 -0.437 0.000 0.752 251 L CB -0.426 41.331 42.059 -0.502 0.000 0.896 251 L HN 0.265 nan 8.230 nan 0.000 0.433 252 Y N 0.414 120.423 120.300 -0.484 0.000 2.243 252 Y HA -0.148 4.154 4.550 -0.414 0.000 0.293 252 Y C 2.406 177.889 175.900 -0.694 0.000 1.124 252 Y CA 1.209 58.912 58.100 -0.661 0.000 1.159 252 Y CB -0.441 37.322 38.460 -1.162 0.000 1.008 252 Y HN 0.433 nan 8.280 nan 0.000 0.527 253 N N -2.114 116.292 118.700 -0.490 0.000 2.236 253 N HA 0.022 4.514 4.740 -0.413 0.000 0.196 253 N C 0.678 176.086 175.510 -0.171 0.000 1.114 253 N CA 0.902 53.768 53.050 -0.306 0.000 0.859 253 N CB -0.207 38.142 38.487 -0.229 0.000 0.982 253 N HN 0.089 nan 8.380 nan 0.000 0.493 254 T N -1.125 113.314 114.554 -0.191 0.000 3.174 254 T HA 0.181 4.283 4.350 -0.413 0.000 0.252 254 T C 1.488 176.122 174.700 -0.110 0.000 0.984 254 T CA 0.297 62.318 62.100 -0.132 0.000 1.113 254 T CB -0.075 68.702 68.868 -0.151 0.000 1.088 254 T HN -0.022 nan 8.240 nan 0.000 0.442 255 V N 2.557 122.385 119.914 -0.143 0.000 3.041 255 V HA 0.021 3.893 4.120 -0.413 0.000 0.260 255 V C 0.731 176.785 176.094 -0.067 0.000 1.105 255 V CA 0.688 62.918 62.300 -0.116 0.000 1.125 255 V CB -0.849 30.879 31.823 -0.158 0.000 0.730 255 V HN 0.526 nan 8.190 nan 0.000 0.479 256 M N -1.561 118.001 119.600 -0.064 0.000 2.360 256 M HA -0.188 4.044 4.480 -0.413 0.000 0.202 256 M C -0.165 176.174 176.300 0.065 0.000 0.390 256 M CA 0.290 55.592 55.300 0.004 0.000 0.470 256 M CB -2.277 30.337 32.600 0.024 0.000 1.637 256 M HN 0.305 nan 8.290 nan 0.000 0.885 257 L N 1.421 122.674 121.223 0.051 0.000 2.559 257 L HA 0.303 4.395 4.340 -0.413 0.000 0.274 257 L C 0.747 177.764 176.870 0.246 0.000 1.205 257 L CA 1.365 56.273 54.840 0.112 0.000 0.907 257 L CB 0.163 42.195 42.059 -0.045 0.000 1.153 257 L HN 0.438 nan 8.230 nan 0.000 0.490 258 R N 4.777 125.421 120.500 0.240 0.000 2.522 258 R HA 0.379 4.471 4.340 -0.413 0.000 0.273 258 R C -1.796 174.590 176.300 0.142 0.000 1.133 258 R CA -0.660 55.564 56.100 0.207 0.000 0.969 258 R CB 0.706 31.100 30.300 0.157 0.000 1.235 258 R HN 0.873 nan 8.270 nan 0.000 0.433 259 H N 2.286 121.346 119.070 -0.016 0.000 3.094 259 H HA 0.016 4.324 4.556 -0.414 0.000 0.335 259 H C -0.399 174.894 175.328 -0.059 0.000 1.254 259 H CA -0.299 55.654 56.048 -0.159 0.000 1.240 259 H CB 2.257 31.791 29.762 -0.380 0.000 1.936 259 H HN 0.734 nan 8.280 nan 0.000 0.536 260 E N 2.218 122.174 120.200 -0.407 0.000 2.160 260 E HA -0.133 3.969 4.350 -0.413 0.000 0.195 260 E C 0.151 176.756 176.600 0.009 0.000 0.991 260 E CA 1.931 58.215 56.400 -0.194 0.000 0.810 260 E CB 0.049 29.572 29.700 -0.295 0.000 0.742 260 E HN 0.604 nan 8.360 nan 0.000 0.466 261 N N -0.813 118.037 118.700 0.250 0.000 2.328 261 N HA 0.275 4.766 4.740 -0.413 0.000 0.247 261 N C -0.848 174.773 175.510 0.186 0.000 1.165 261 N CA -0.127 53.047 53.050 0.207 0.000 0.873 261 N CB 0.954 39.565 38.487 0.207 0.000 1.125 261 N HN 0.041 nan 8.380 nan 0.000 0.513 262 I N 1.001 121.703 120.570 0.219 0.000 2.465 262 I HA 0.218 4.140 4.170 -0.413 0.000 0.291 262 I C -0.493 175.771 176.117 0.245 0.000 1.014 262 I CA -1.275 60.153 61.300 0.213 0.000 1.093 262 I CB 1.882 40.024 38.000 0.237 0.000 1.267 262 I HN -0.040 nan 8.210 nan 0.000 0.431 263 L N 5.607 126.987 121.223 0.262 0.000 2.640 263 L HA 0.134 4.225 4.340 -0.413 0.000 0.280 263 L C 0.744 177.803 176.870 0.314 0.000 1.229 263 L CA 0.602 55.618 54.840 0.295 0.000 0.919 263 L CB 0.108 42.340 42.059 0.288 0.000 1.168 263 L HN 0.716 nan 8.230 nan 0.000 0.496 264 G N 5.240 114.227 108.800 0.311 0.000 2.358 264 G HA2 0.191 3.902 3.960 -0.413 0.000 0.273 264 G HA3 0.191 3.902 3.960 -0.413 0.000 0.273 264 G C -0.563 174.377 174.900 0.068 0.000 1.215 264 G CA -0.513 44.781 45.100 0.323 0.000 0.910 264 G HN 0.632 nan 8.290 nan 0.000 0.467 265 F N 3.173 122.888 119.950 -0.392 0.000 2.471 265 F HA 0.417 4.695 4.527 -0.414 0.000 0.353 265 F C 0.943 176.524 175.800 -0.365 0.000 1.113 265 F CA -0.623 56.992 58.000 -0.643 0.000 1.262 265 F CB 0.748 39.207 39.000 -0.903 0.000 1.146 265 F HN 0.329 nan 8.300 nan 0.000 0.578 266 I N 3.139 123.056 120.570 -1.088 0.000 3.366 266 I HA 0.404 4.326 4.170 -0.413 0.000 0.267 266 I C 0.361 175.665 176.117 -1.356 0.000 1.149 266 I CA 0.245 60.961 61.300 -0.974 0.000 1.436 266 I CB 0.142 37.687 38.000 -0.759 0.000 1.379 266 I HN 0.650 nan 8.210 nan 0.000 0.460 267 A N -0.239 121.653 122.820 -1.548 0.000 2.601 267 A HA 0.711 4.783 4.320 -0.413 0.000 0.291 267 A C -1.180 176.205 177.584 -0.331 0.000 1.075 267 A CA -0.313 51.181 52.037 -0.905 0.000 0.671 267 A CB 1.739 20.442 19.000 -0.496 0.000 1.277 267 A HN -0.040 nan 8.150 nan 0.000 0.417 268 S N -0.093 115.675 115.700 0.113 0.000 2.549 268 S HA 0.724 4.946 4.470 -0.413 0.000 0.280 268 S C -2.072 172.731 174.600 0.338 0.000 1.109 268 S CA -0.441 57.973 58.200 0.356 0.000 0.905 268 S CB 1.630 65.068 63.200 0.397 0.000 1.081 268 S HN 0.807 nan 8.310 nan 0.000 0.477 269 D N 2.266 122.924 120.400 0.430 0.000 2.947 269 D HA 0.567 4.959 4.640 -0.413 0.000 0.224 269 D C -1.365 174.984 176.300 0.081 0.000 1.230 269 D CA -0.312 53.805 54.000 0.195 0.000 0.871 269 D CB 1.808 42.610 40.800 0.003 0.000 1.671 269 D HN 0.633 nan 8.370 nan 0.000 0.507 270 M N 0.818 120.387 119.600 -0.051 0.000 2.484 270 M HA 0.559 4.791 4.480 -0.413 0.000 0.289 270 M C -1.581 174.581 176.300 -0.230 0.000 1.206 270 M CA -0.463 54.662 55.300 -0.292 0.000 0.892 270 M CB 2.065 34.305 32.600 -0.601 0.000 1.712 270 M HN 0.086 nan 8.290 nan 0.000 0.462 271 T N -0.824 113.568 114.554 -0.271 0.000 2.928 271 T HA 0.764 4.866 4.350 -0.413 0.000 0.296 271 T C -1.076 173.507 174.700 -0.196 0.000 1.000 271 T CA -0.550 61.425 62.100 -0.208 0.000 0.989 271 T CB 1.379 70.122 68.868 -0.209 0.000 1.005 271 T HN 0.927 nan 8.240 nan 0.000 0.442 272 S N 2.691 118.291 115.700 -0.166 0.000 2.561 272 S HA 0.714 4.935 4.470 -0.413 0.000 0.303 272 S C -0.615 173.896 174.600 -0.148 0.000 1.110 272 S CA -0.862 57.243 58.200 -0.159 0.000 1.034 272 S CB 0.631 63.730 63.200 -0.168 0.000 1.010 272 S HN 0.776 nan 8.310 nan 0.000 0.482 273 R N 2.225 122.646 120.500 -0.132 0.000 2.922 273 R HA 0.440 4.532 4.340 -0.413 0.000 0.256 273 R C 0.461 176.691 176.300 -0.117 0.000 1.138 273 R CA -0.954 55.072 56.100 -0.123 0.000 0.995 273 R CB 0.222 30.483 30.300 -0.065 0.000 1.226 273 R HN 0.677 nan 8.270 nan 0.000 0.481 274 H N 0.649 119.697 119.070 -0.036 0.000 2.423 274 H HA -0.072 4.236 4.556 -0.413 0.000 0.297 274 H C 1.923 177.236 175.328 -0.026 0.000 1.075 274 H CA 2.265 58.296 56.048 -0.029 0.000 1.342 274 H CB 0.265 30.013 29.762 -0.023 0.000 1.395 274 H HN 0.606 nan 8.280 nan 0.000 0.530 275 S N 0.417 116.170 115.700 0.089 0.000 2.368 275 S HA -0.070 4.152 4.470 -0.413 0.000 0.225 275 S C 1.143 175.753 174.600 0.016 0.000 1.030 275 S CA 0.686 58.910 58.200 0.040 0.000 0.999 275 S CB -0.005 63.206 63.200 0.019 0.000 0.844 275 S HN 0.439 nan 8.310 nan 0.000 0.459 276 S N -1.486 114.209 115.700 -0.008 0.000 2.595 276 S HA 0.591 4.813 4.470 -0.413 0.000 0.270 276 S C -1.271 173.295 174.600 -0.057 0.000 1.145 276 S CA -0.913 57.273 58.200 -0.023 0.000 0.825 276 S CB 1.517 64.704 63.200 -0.020 0.000 1.107 276 S HN 0.142 nan 8.310 nan 0.000 0.461 277 T N 1.886 116.403 114.554 -0.062 0.000 2.848 277 T HA 0.572 4.673 4.350 -0.413 0.000 0.285 277 T C -1.183 173.456 174.700 -0.102 0.000 0.995 277 T CA -0.534 61.501 62.100 -0.107 0.000 0.970 277 T CB 1.529 70.327 68.868 -0.116 0.000 0.976 277 T HN 0.624 nan 8.240 nan 0.000 0.441 278 Q N 2.451 122.158 119.800 -0.156 0.000 2.316 278 Q HA 0.663 4.755 4.340 -0.413 0.000 0.264 278 Q C -1.216 174.641 176.000 -0.238 0.000 0.987 278 Q CA -0.732 54.991 55.803 -0.134 0.000 0.852 278 Q CB 2.035 30.653 28.738 -0.200 0.000 1.287 278 Q HN 0.505 nan 8.270 nan 0.000 0.448 279 L N 2.186 123.347 121.223 -0.103 0.000 2.406 279 L HA 0.579 4.671 4.340 -0.413 0.000 0.272 279 L C -1.388 175.667 176.870 0.309 0.000 0.980 279 L CA -0.648 53.968 54.840 -0.372 0.000 0.831 279 L CB 1.242 42.797 42.059 -0.840 0.000 1.253 279 L HN 0.471 nan 8.230 nan 0.000 0.406 280 W N 4.139 125.480 121.300 0.068 0.000 2.702 280 W HA 0.680 5.093 4.660 -0.411 0.000 0.331 280 W C -0.972 175.879 176.519 0.554 0.000 1.049 280 W CA -1.094 56.439 57.345 0.314 0.000 1.230 280 W CB 1.933 31.472 29.460 0.131 0.000 1.408 280 W HN 0.148 nan 8.180 nan 0.000 0.492 281 L N 4.531 126.197 121.223 0.738 0.000 2.356 281 L HA 0.683 4.775 4.340 -0.413 0.000 0.277 281 L C -1.145 175.875 176.870 0.250 0.000 0.996 281 L CA -0.498 54.657 54.840 0.525 0.000 0.822 281 L CB 0.983 43.407 42.059 0.609 0.000 1.256 281 L HN 0.312 nan 8.230 nan 0.000 0.413 282 I N 4.589 125.189 120.570 0.050 0.000 2.378 282 I HA 0.620 4.542 4.170 -0.413 0.000 0.291 282 I C 0.073 176.017 176.117 -0.289 0.000 0.992 282 I CA -0.141 61.077 61.300 -0.136 0.000 1.154 282 I CB 1.950 39.806 38.000 -0.241 0.000 1.315 282 I HN 0.766 nan 8.210 nan 0.000 0.448 283 T N 0.362 114.800 114.554 -0.193 0.000 2.864 283 T HA 0.500 4.601 4.350 -0.413 0.000 0.289 283 T C -0.298 174.290 174.700 -0.187 0.000 1.082 283 T CA -0.922 61.051 62.100 -0.211 0.000 1.009 283 T CB 0.890 69.743 68.868 -0.025 0.000 1.234 283 T HN 0.454 nan 8.240 nan 0.000 0.526 284 H N -0.284 118.751 119.070 -0.059 0.000 2.948 284 H HA 0.287 4.594 4.556 -0.414 0.000 0.351 284 H C -0.980 174.282 175.328 -0.110 0.000 1.079 284 H CA 0.593 56.589 56.048 -0.088 0.000 1.407 284 H CB 0.199 29.874 29.762 -0.145 0.000 1.373 284 H HN 0.579 nan 8.280 nan 0.000 0.605 285 Y N 2.997 123.222 120.300 -0.126 0.000 2.328 285 Y HA 0.188 4.491 4.550 -0.412 0.000 0.337 285 Y C -0.655 175.067 175.900 -0.296 0.000 1.008 285 Y CA -0.766 57.257 58.100 -0.128 0.000 1.129 285 Y CB 0.457 38.897 38.460 -0.033 0.000 1.185 285 Y HN 0.643 nan 8.280 nan 0.000 0.476 286 H N 6.642 125.420 119.070 -0.487 0.000 2.581 286 H HA 0.128 4.436 4.556 -0.413 0.000 0.308 286 H C 0.734 175.732 175.328 -0.551 0.000 1.040 286 H CA -0.104 55.726 56.048 -0.363 0.000 1.231 286 H CB 1.209 30.843 29.762 -0.214 0.000 1.396 286 H HN 0.875 nan 8.280 nan 0.000 0.467 287 E N 2.387 122.464 120.200 -0.204 0.000 2.204 287 E HA -0.134 3.968 4.350 -0.413 0.000 0.195 287 E C 0.957 177.532 176.600 -0.041 0.000 0.990 287 E CA 0.824 57.176 56.400 -0.080 0.000 0.821 287 E CB 0.167 29.935 29.700 0.114 0.000 0.750 287 E HN 0.402 nan 8.360 nan 0.000 0.477 288 M N 0.836 120.416 119.600 -0.034 0.000 2.562 288 M HA 0.135 4.367 4.480 -0.413 0.000 0.257 288 M C 1.239 177.539 176.300 -0.001 0.000 1.099 288 M CA 1.071 56.375 55.300 0.007 0.000 1.099 288 M CB -0.520 32.051 32.600 -0.048 0.000 1.427 288 M HN 0.302 nan 8.290 nan 0.000 0.489 289 G N 1.071 109.832 108.800 -0.066 0.000 2.642 289 G HA2 -0.221 3.491 3.960 -0.413 0.000 0.231 289 G HA3 -0.221 3.491 3.960 -0.413 0.000 0.231 289 G C -0.061 174.820 174.900 -0.032 0.000 1.338 289 G CA -0.035 45.037 45.100 -0.046 0.000 0.883 289 G HN 0.606 nan 8.290 nan 0.000 0.570 290 S N -0.825 114.883 115.700 0.013 0.000 2.614 290 S HA 0.485 4.707 4.470 -0.413 0.000 0.265 290 S C 1.538 176.166 174.600 0.048 0.000 1.303 290 S CA 0.351 58.566 58.200 0.026 0.000 1.000 290 S CB 1.586 64.827 63.200 0.068 0.000 0.935 290 S HN 1.900 nan 8.310 nan 0.000 0.551 291 L N 1.360 122.604 121.223 0.035 0.000 2.083 291 L HA -0.014 4.078 4.340 -0.413 0.000 0.209 291 L C 2.123 179.031 176.870 0.063 0.000 1.083 291 L CA 1.844 56.720 54.840 0.060 0.000 0.752 291 L CB -1.392 40.690 42.059 0.037 0.000 0.899 291 L HN 0.899 nan 8.230 nan 0.000 0.433 292 Y N 0.677 120.937 120.300 -0.066 0.000 2.069 292 Y HA -0.348 3.964 4.550 -0.396 0.000 0.278 292 Y C 2.309 178.040 175.900 -0.282 0.000 1.175 292 Y CA 2.363 60.345 58.100 -0.196 0.000 1.134 292 Y CB -0.445 37.964 38.460 -0.084 0.000 0.965 292 Y HN 0.357 nan 8.280 nan 0.000 0.498 293 D N -1.124 119.255 120.400 -0.034 0.000 2.097 293 D HA -0.247 4.145 4.640 -0.413 0.000 0.195 293 D C 2.009 178.232 176.300 -0.128 0.000 0.989 293 D CA 1.865 55.808 54.000 -0.094 0.000 0.827 293 D CB -0.935 39.891 40.800 0.043 0.000 0.966 293 D HN 0.482 nan 8.370 nan 0.000 0.456 294 Y N 1.575 121.778 120.300 -0.162 0.000 2.181 294 Y HA -0.127 4.178 4.550 -0.409 0.000 0.288 294 Y C 2.313 178.112 175.900 -0.168 0.000 1.146 294 Y CA 1.132 59.151 58.100 -0.136 0.000 1.164 294 Y CB -0.400 38.001 38.460 -0.098 0.000 0.982 294 Y HN -0.106 nan 8.280 nan 0.000 0.515 295 L N -0.138 120.983 121.223 -0.169 0.000 2.191 295 L HA -0.247 3.845 4.340 -0.413 0.000 0.212 295 L C 2.263 178.962 176.870 -0.286 0.000 1.103 295 L CA 1.355 56.060 54.840 -0.224 0.000 0.769 295 L CB -0.503 41.493 42.059 -0.105 0.000 0.908 295 L HN 0.318 nan 8.230 nan 0.000 0.438 296 Q N -0.421 119.131 119.800 -0.413 0.000 2.297 296 Q HA -0.064 4.028 4.340 -0.413 0.000 0.204 296 Q C 1.977 177.843 176.000 -0.223 0.000 0.962 296 Q CA 0.862 56.481 55.803 -0.307 0.000 0.879 296 Q CB 0.203 28.701 28.738 -0.399 0.000 0.947 296 Q HN 0.556 nan 8.270 nan 0.000 0.462 297 L N -0.634 120.428 121.223 -0.268 0.000 2.590 297 L HA 0.153 4.245 4.340 -0.413 0.000 0.227 297 L C 0.065 176.763 176.870 -0.285 0.000 1.099 297 L CA 0.283 54.979 54.840 -0.240 0.000 0.872 297 L CB 0.842 42.766 42.059 -0.225 0.000 1.088 297 L HN -0.027 nan 8.230 nan 0.000 0.479 298 T N -0.521 113.811 114.554 -0.370 0.000 2.916 298 T HA 0.417 4.519 4.350 -0.413 0.000 0.298 298 T C -0.101 174.442 174.700 -0.262 0.000 1.031 298 T CA -0.582 61.274 62.100 -0.406 0.000 0.993 298 T CB 2.184 70.529 68.868 -0.871 0.000 1.045 298 T HN 0.034 nan 8.240 nan 0.000 0.454 299 T N 0.881 115.325 114.554 -0.183 0.000 2.945 299 T HA 0.844 4.945 4.350 -0.413 0.000 0.286 299 T C -0.464 174.173 174.700 -0.105 0.000 1.025 299 T CA -0.930 61.092 62.100 -0.130 0.000 1.039 299 T CB 0.667 69.474 68.868 -0.102 0.000 1.068 299 T HN 0.440 nan 8.240 nan 0.000 0.497 300 L N 1.829 122.999 121.223 -0.089 0.000 2.354 300 L HA 0.586 4.678 4.340 -0.413 0.000 0.269 300 L C -0.269 176.557 176.870 -0.074 0.000 1.005 300 L CA -1.238 53.561 54.840 -0.068 0.000 0.819 300 L CB 1.971 43.990 42.059 -0.065 0.000 1.311 300 L HN 0.856 nan 8.230 nan 0.000 0.423 301 D N -1.407 118.958 120.400 -0.059 0.000 2.549 301 D HA 0.185 4.577 4.640 -0.413 0.000 0.270 301 D C 1.049 177.305 176.300 -0.073 0.000 1.181 301 D CA -0.052 53.910 54.000 -0.064 0.000 1.070 301 D CB 0.538 41.309 40.800 -0.048 0.000 1.154 301 D HN 0.655 nan 8.370 nan 0.000 0.602 302 T N -2.154 112.356 114.554 -0.073 0.000 2.720 302 T HA -0.167 3.935 4.350 -0.413 0.000 0.268 302 T C 1.973 176.635 174.700 -0.063 0.000 1.037 302 T CA 1.635 63.687 62.100 -0.080 0.000 1.144 302 T CB -0.901 67.924 68.868 -0.071 0.000 0.864 302 T HN 0.216 nan 8.240 nan 0.000 0.444 303 V N 2.703 122.589 119.914 -0.047 0.000 2.295 303 V HA -0.161 3.711 4.120 -0.413 0.000 0.246 303 V C 3.225 179.298 176.094 -0.034 0.000 1.049 303 V CA 2.194 64.472 62.300 -0.037 0.000 1.024 303 V CB -0.961 30.845 31.823 -0.029 0.000 0.648 303 V HN 0.808 nan 8.190 nan 0.000 0.447 304 S N -1.302 114.381 115.700 -0.029 0.000 2.428 304 S HA -0.209 4.013 4.470 -0.413 0.000 0.230 304 S C 2.043 176.630 174.600 -0.022 0.000 1.014 304 S CA 1.229 59.420 58.200 -0.015 0.000 0.957 304 S CB -0.997 62.208 63.200 0.008 0.000 0.784 304 S HN 0.607 nan 8.310 nan 0.000 0.499 305 C N 1.776 121.048 119.300 -0.047 0.000 2.462 305 C HA 0.183 4.395 4.460 -0.413 0.000 0.278 305 C C 2.579 177.530 174.990 -0.065 0.000 1.253 305 C CA 0.554 59.530 59.018 -0.069 0.000 1.713 305 C CB -1.630 26.040 27.740 -0.117 0.000 2.049 305 C HN 0.668 nan 8.230 nan 0.000 0.477 306 L N 0.565 121.751 121.223 -0.062 0.000 2.131 306 L HA -0.111 3.981 4.340 -0.413 0.000 0.210 306 L C 2.922 179.776 176.870 -0.027 0.000 1.092 306 L CA 1.729 56.541 54.840 -0.047 0.000 0.759 306 L CB -0.824 41.207 42.059 -0.046 0.000 0.903 306 L HN 0.435 nan 8.230 nan 0.000 0.435 307 R N 0.826 121.309 120.500 -0.029 0.000 2.081 307 R HA -0.155 3.937 4.340 -0.413 0.000 0.235 307 R C 2.292 178.577 176.300 -0.025 0.000 1.131 307 R CA 1.419 57.504 56.100 -0.025 0.000 0.960 307 R CB -0.171 30.111 30.300 -0.030 0.000 0.856 307 R HN 0.263 nan 8.270 nan 0.000 0.436 308 I N 0.626 121.178 120.570 -0.030 0.000 2.142 308 I HA -0.271 3.651 4.170 -0.413 0.000 0.240 308 I C 2.401 178.516 176.117 -0.004 0.000 1.078 308 I CA 1.561 62.842 61.300 -0.031 0.000 1.343 308 I CB -0.320 37.663 38.000 -0.030 0.000 1.046 308 I HN 0.182 nan 8.210 nan 0.000 0.405 309 V N -1.064 118.848 119.914 -0.004 0.000 2.548 309 V HA -0.178 3.694 4.120 -0.413 0.000 0.249 309 V C 2.350 178.517 176.094 0.121 0.000 1.055 309 V CA 1.224 63.549 62.300 0.041 0.000 1.065 309 V CB -0.781 31.037 31.823 -0.008 0.000 0.681 309 V HN 0.332 nan 8.190 nan 0.000 0.462 310 L N 2.403 123.663 121.223 0.061 0.000 2.093 310 L HA -0.051 4.041 4.340 -0.413 0.000 0.208 310 L C 2.797 179.697 176.870 0.051 0.000 1.085 310 L CA 2.361 57.233 54.840 0.052 0.000 0.755 310 L CB -0.846 41.225 42.059 0.020 0.000 0.904 310 L HN 0.682 nan 8.230 nan 0.000 0.435 311 S N -1.029 114.694 115.700 0.039 0.000 2.383 311 S HA -0.147 4.075 4.470 -0.413 0.000 0.227 311 S C 2.085 176.720 174.600 0.058 0.000 1.026 311 S CA 1.346 59.568 58.200 0.037 0.000 0.981 311 S CB -0.882 62.318 63.200 0.001 0.000 0.818 311 S HN 0.468 nan 8.310 nan 0.000 0.472 312 I N 2.499 123.122 120.570 0.088 0.000 2.179 312 I HA -0.121 3.801 4.170 -0.413 0.000 0.242 312 I C 3.118 179.305 176.117 0.116 0.000 1.088 312 I CA 1.143 62.524 61.300 0.136 0.000 1.357 312 I CB -0.723 37.410 38.000 0.222 0.000 1.051 312 I HN 0.419 nan 8.210 nan 0.000 0.409 313 A N -0.165 122.727 122.820 0.120 0.000 1.940 313 A HA -0.259 3.813 4.320 -0.413 0.000 0.219 313 A C 2.500 180.011 177.584 -0.123 0.000 1.176 313 A CA 2.332 54.281 52.037 -0.147 0.000 0.631 313 A CB -0.810 18.112 19.000 -0.130 0.000 0.814 313 A HN 0.416 nan 8.150 nan 0.000 0.446 314 S N -0.752 114.933 115.700 -0.026 0.000 2.368 314 S HA -0.002 4.220 4.470 -0.413 0.000 0.224 314 S C 2.043 176.601 174.600 -0.071 0.000 1.029 314 S CA 1.677 59.880 58.200 0.006 0.000 0.988 314 S CB -0.665 62.599 63.200 0.107 0.000 0.838 314 S HN 0.680 nan 8.310 nan 0.000 0.462 315 G N 1.464 110.233 108.800 -0.053 0.000 2.421 315 G HA2 -0.127 3.585 3.960 -0.413 0.000 0.216 315 G HA3 -0.127 3.585 3.960 -0.413 0.000 0.216 315 G C 1.384 176.196 174.900 -0.148 0.000 1.171 315 G CA 1.032 46.056 45.100 -0.128 0.000 0.775 315 G HN 0.490 nan 8.290 nan 0.000 0.543 316 L N 1.372 122.494 121.223 -0.167 0.000 2.056 316 L HA 0.179 4.271 4.340 -0.413 0.000 0.207 316 L C 3.110 179.736 176.870 -0.407 0.000 1.078 316 L CA 2.016 56.671 54.840 -0.308 0.000 0.749 316 L CB -0.772 41.056 42.059 -0.384 0.000 0.901 316 L HN 0.244 nan 8.230 nan 0.000 0.433 317 A N -1.434 121.215 122.820 -0.284 0.000 1.908 317 A HA -0.326 3.745 4.320 -0.413 0.000 0.218 317 A C 2.278 179.802 177.584 -0.099 0.000 1.181 317 A CA 1.910 53.847 52.037 -0.168 0.000 0.627 317 A CB -1.064 17.874 19.000 -0.104 0.000 0.818 317 A HN 0.693 nan 8.150 nan 0.000 0.445 318 H N -0.029 118.899 119.070 -0.237 0.000 2.319 318 H HA -0.085 4.223 4.556 -0.414 0.000 0.299 318 H C 1.776 177.023 175.328 -0.135 0.000 1.092 318 H CA 2.102 57.998 56.048 -0.253 0.000 1.302 318 H CB -0.316 29.084 29.762 -0.604 0.000 1.373 318 H HN 0.382 nan 8.280 nan 0.000 0.497 319 L N -0.705 120.436 121.223 -0.136 0.000 1.970 319 L HA -0.254 3.837 4.340 -0.413 0.000 0.212 319 L C 2.472 179.377 176.870 0.058 0.000 1.071 319 L CA 1.956 56.762 54.840 -0.057 0.000 0.751 319 L CB -0.677 41.410 42.059 0.047 0.000 0.889 319 L HN 0.522 nan 8.230 nan 0.000 0.432 320 H N -0.771 118.278 119.070 -0.035 0.000 2.457 320 H HA 0.051 4.359 4.556 -0.413 0.000 0.294 320 H C 0.522 175.869 175.328 0.033 0.000 1.064 320 H CA -0.037 56.036 56.048 0.041 0.000 1.330 320 H CB 0.192 29.959 29.762 0.009 0.000 1.395 320 H HN 0.238 nan 8.280 nan 0.000 0.541 321 I N 2.102 122.706 120.570 0.056 0.000 2.315 321 I HA 0.012 3.934 4.170 -0.413 0.000 0.291 321 I C 0.312 176.346 176.117 -0.138 0.000 1.006 321 I CA -0.272 61.017 61.300 -0.018 0.000 1.265 321 I CB 1.496 39.480 38.000 -0.027 0.000 1.387 321 I HN 0.167 nan 8.210 nan 0.000 0.475 322 E N 7.054 127.152 120.200 -0.171 0.000 2.384 322 E HA 0.229 4.331 4.350 -0.413 0.000 0.266 322 E C -0.914 175.391 176.600 -0.492 0.000 1.012 322 E CA -0.144 56.031 56.400 -0.376 0.000 0.901 322 E CB 0.754 30.155 29.700 -0.497 0.000 0.967 322 E HN 0.451 nan 8.360 nan 0.000 0.435 323 I N 5.349 125.639 120.570 -0.467 0.000 2.378 323 I HA 0.243 4.165 4.170 -0.413 0.000 0.291 323 I C -0.488 175.382 176.117 -0.412 0.000 0.992 323 I CA -0.753 60.344 61.300 -0.338 0.000 1.154 323 I CB 0.702 38.617 38.000 -0.140 0.000 1.315 323 I HN 0.457 nan 8.210 nan 0.000 0.448 324 F N 3.255 123.200 119.950 -0.009 0.000 2.380 324 F HA 0.772 5.051 4.527 -0.413 0.000 0.319 324 F C 1.097 176.893 175.800 -0.006 0.000 1.113 324 F CA -0.075 57.917 58.000 -0.014 0.000 1.056 324 F CB 1.041 40.035 39.000 -0.010 0.000 1.289 324 F HN 0.633 nan 8.300 nan 0.000 0.515 325 G N -0.049 108.876 108.800 0.208 0.000 2.603 325 G HA2 -0.065 3.647 3.960 -0.413 0.000 0.686 325 G HA3 -0.065 3.647 3.960 -0.413 0.000 0.686 325 G C 0.438 175.375 174.900 0.060 0.000 1.286 325 G CA -0.358 44.805 45.100 0.105 0.000 0.871 325 G HN 1.057 nan 8.290 nan 0.000 0.568 326 T N -2.850 111.728 114.554 0.041 0.000 2.951 326 T HA 0.037 4.139 4.350 -0.413 0.000 0.268 326 T C 1.416 176.126 174.700 0.016 0.000 1.073 326 T CA 1.988 64.102 62.100 0.023 0.000 1.134 326 T CB 0.078 68.958 68.868 0.019 0.000 0.884 326 T HN 0.493 nan 8.240 nan 0.000 0.479 327 Q N 1.669 121.483 119.800 0.023 0.000 2.242 327 Q HA 0.406 4.498 4.340 -0.413 0.000 0.246 327 Q C 0.878 176.886 176.000 0.014 0.000 0.883 327 Q CA -0.169 55.646 55.803 0.020 0.000 0.984 327 Q CB 0.320 29.076 28.738 0.030 0.000 1.096 327 Q HN 0.696 nan 8.270 nan 0.000 0.452 328 G N 1.176 109.974 108.800 -0.004 0.000 2.509 328 G HA2 0.481 4.193 3.960 -0.413 0.000 0.269 328 G HA3 0.481 4.193 3.960 -0.413 0.000 0.269 328 G C -0.386 174.468 174.900 -0.078 0.000 1.416 328 G CA -0.426 44.650 45.100 -0.041 0.000 1.052 328 G HN 0.224 nan 8.290 nan 0.000 0.542 329 K N -0.599 119.713 120.400 -0.147 0.000 2.557 329 K HA 0.454 4.525 4.320 -0.413 0.000 0.261 329 K C -3.186 173.274 176.600 -0.232 0.000 0.932 329 K CA -1.721 54.465 56.287 -0.169 0.000 0.829 329 K CB 2.587 34.987 32.500 -0.167 0.000 1.358 329 K HN 0.298 nan 8.250 nan 0.000 0.430 330 P HA 0.000 nan 4.420 nan 0.000 0.271 330 P C -0.471 176.696 177.300 -0.221 0.000 1.233 330 P CA -0.263 62.694 63.100 -0.238 0.000 0.789 330 P CB 0.488 32.057 31.700 -0.218 0.000 0.951 331 A N 1.747 124.435 122.820 -0.221 0.000 2.462 331 A HA 0.437 4.508 4.320 -0.413 0.000 0.243 331 A C 0.212 177.784 177.584 -0.020 0.000 1.076 331 A CA -0.085 51.894 52.037 -0.096 0.000 0.773 331 A CB -0.722 18.240 19.000 -0.063 0.000 1.010 331 A HN 0.464 nan 8.150 nan 0.000 0.493 332 I N 1.390 122.064 120.570 0.174 0.000 2.499 332 I HA 0.513 4.435 4.170 -0.413 0.000 0.288 332 I C 0.290 176.606 176.117 0.332 0.000 1.048 332 I CA -0.316 61.100 61.300 0.192 0.000 1.062 332 I CB 2.085 40.107 38.000 0.037 0.000 1.238 332 I HN 0.705 nan 8.210 nan 0.000 0.426 333 A N 4.344 127.345 122.820 0.300 0.000 2.312 333 A HA 0.394 4.466 4.320 -0.413 0.000 0.326 333 A C 0.453 178.158 177.584 0.202 0.000 1.172 333 A CA -0.376 51.780 52.037 0.198 0.000 0.821 333 A CB 0.660 19.657 19.000 -0.005 0.000 1.166 333 A HN 0.895 nan 8.150 nan 0.000 0.493 334 H N 1.639 120.804 119.070 0.158 0.000 2.317 334 H HA -0.016 4.293 4.556 -0.411 0.000 0.304 334 H C 0.679 176.058 175.328 0.086 0.000 1.067 334 H CA 1.988 58.094 56.048 0.097 0.000 1.352 334 H CB 0.113 29.933 29.762 0.096 0.000 1.398 334 H HN 0.915 nan 8.280 nan 0.000 0.510 335 R N -0.699 120.011 120.500 0.350 0.000 3.840 335 R HA -0.170 3.922 4.340 -0.413 0.000 0.464 335 R C -0.491 175.984 176.300 0.292 0.000 0.986 335 R CA 1.179 57.443 56.100 0.272 0.000 1.305 335 R CB -1.521 28.881 30.300 0.170 0.000 1.950 335 R HN 0.305 nan 8.270 nan 0.000 0.526 336 D N 0.269 120.955 120.400 0.477 0.000 2.992 336 D HA 0.174 4.565 4.640 -0.413 0.000 0.372 336 D C -1.047 175.330 176.300 0.129 0.000 1.374 336 D CA -0.447 53.727 54.000 0.291 0.000 0.769 336 D CB 0.393 41.325 40.800 0.220 0.000 1.215 336 D HN 0.013 nan 8.370 nan 0.000 0.473 337 L N 2.194 123.383 121.223 -0.056 0.000 2.410 337 L HA 0.332 4.424 4.340 -0.413 0.000 0.273 337 L C 0.062 176.713 176.870 -0.365 0.000 1.152 337 L CA 0.811 55.459 54.840 -0.321 0.000 0.855 337 L CB -0.030 41.904 42.059 -0.209 0.000 1.129 337 L HN 0.230 nan 8.230 nan 0.000 0.463 338 K N 0.676 120.812 120.400 -0.440 0.000 2.658 338 K HA 0.305 4.377 4.320 -0.413 0.000 0.293 338 K C 0.275 176.721 176.600 -0.258 0.000 1.026 338 K CA -0.143 55.691 56.287 -0.754 0.000 0.871 338 K CB 0.542 32.362 32.500 -1.134 0.000 1.524 338 K HN 0.265 nan 8.250 nan 0.000 0.400 339 S N 0.030 115.698 115.700 -0.052 0.000 2.423 339 S HA -0.105 4.117 4.470 -0.413 0.000 0.231 339 S C 1.209 175.854 174.600 0.076 0.000 1.014 339 S CA 0.782 59.045 58.200 0.105 0.000 0.965 339 S CB -0.383 62.995 63.200 0.296 0.000 0.785 339 S HN 0.599 nan 8.310 nan 0.000 0.495 340 K N 1.116 121.516 120.400 0.001 0.000 2.439 340 K HA 0.165 4.237 4.320 -0.413 0.000 0.197 340 K C 0.508 177.085 176.600 -0.039 0.000 1.041 340 K CA 0.551 56.816 56.287 -0.037 0.000 0.970 340 K CB -0.091 32.324 32.500 -0.142 0.000 0.773 340 K HN 0.256 nan 8.250 nan 0.000 0.479 341 N N 0.484 119.151 118.700 -0.055 0.000 2.273 341 N HA 0.201 4.693 4.740 -0.413 0.000 0.231 341 N C -0.822 174.680 175.510 -0.013 0.000 1.134 341 N CA 0.205 53.239 53.050 -0.028 0.000 0.856 341 N CB 0.635 39.110 38.487 -0.019 0.000 1.068 341 N HN 0.059 nan 8.380 nan 0.000 0.510 342 I N 1.017 121.574 120.570 -0.021 0.000 2.499 342 I HA 0.269 4.191 4.170 -0.413 0.000 0.288 342 I C -0.830 175.260 176.117 -0.044 0.000 1.048 342 I CA -0.731 60.552 61.300 -0.028 0.000 1.062 342 I CB 2.192 40.172 38.000 -0.033 0.000 1.238 342 I HN -0.327 nan 8.210 nan 0.000 0.426 343 L N 6.227 127.399 121.223 -0.085 0.000 2.344 343 L HA 0.571 4.663 4.340 -0.413 0.000 0.272 343 L C -0.097 176.622 176.870 -0.252 0.000 1.035 343 L CA -0.883 53.868 54.840 -0.150 0.000 0.807 343 L CB 1.836 43.794 42.059 -0.167 0.000 1.237 343 L HN 0.212 nan 8.230 nan 0.000 0.442 344 V N 2.349 122.089 119.914 -0.291 0.000 2.394 344 V HA 0.374 4.246 4.120 -0.413 0.000 0.282 344 V C 0.273 176.142 176.094 -0.375 0.000 1.031 344 V CA -0.898 61.162 62.300 -0.400 0.000 0.881 344 V CB 1.621 33.045 31.823 -0.665 0.000 0.982 344 V HN 0.683 nan 8.190 nan 0.000 0.451 345 K N 2.639 122.830 120.400 -0.350 0.000 2.106 345 K HA 0.386 4.458 4.320 -0.413 0.000 0.246 345 K C 0.969 177.488 176.600 -0.135 0.000 0.987 345 K CA -0.765 55.382 56.287 -0.232 0.000 0.904 345 K CB 1.394 33.764 32.500 -0.216 0.000 1.071 345 K HN 0.512 nan 8.250 nan 0.000 0.453 346 K N 1.338 121.715 120.400 -0.038 0.000 2.152 346 K HA -0.193 3.879 4.320 -0.413 0.000 0.206 346 K C 1.217 177.794 176.600 -0.039 0.000 1.048 346 K CA 1.967 58.239 56.287 -0.025 0.000 0.933 346 K CB -0.010 32.497 32.500 0.012 0.000 0.721 346 K HN 0.602 nan 8.250 nan 0.000 0.447 347 N N -0.628 118.043 118.700 -0.050 0.000 2.461 347 N HA 0.013 4.505 4.740 -0.413 0.000 0.188 347 N C 0.936 176.409 175.510 -0.061 0.000 1.134 347 N CA 0.995 54.017 53.050 -0.046 0.000 0.878 347 N CB 0.386 38.847 38.487 -0.043 0.000 0.972 347 N HN 0.342 nan 8.380 nan 0.000 0.456 348 G N -0.710 108.032 108.800 -0.096 0.000 2.176 348 G HA2 -0.288 3.424 3.960 -0.413 0.000 0.253 348 G HA3 -0.288 3.424 3.960 -0.413 0.000 0.253 348 G C -0.229 174.597 174.900 -0.125 0.000 0.979 348 G CA 0.175 45.207 45.100 -0.113 0.000 0.641 348 G HN 0.506 nan 8.290 nan 0.000 0.530 349 Q N -0.537 119.193 119.800 -0.117 0.000 2.260 349 Q HA 0.586 4.678 4.340 -0.413 0.000 0.238 349 Q C 0.229 176.135 176.000 -0.158 0.000 0.948 349 Q CA -0.125 55.613 55.803 -0.109 0.000 0.895 349 Q CB 1.470 30.161 28.738 -0.079 0.000 1.218 349 Q HN 0.362 nan 8.270 nan 0.000 0.470 350 C N 0.676 119.901 119.300 -0.125 0.000 2.345 350 C HA 0.739 4.951 4.460 -0.413 0.000 0.370 350 C C 0.117 175.040 174.990 -0.111 0.000 1.209 350 C CA -0.770 58.160 59.018 -0.145 0.000 2.133 350 C CB 0.594 28.276 27.740 -0.095 0.000 2.293 350 C HN 0.973 nan 8.230 nan 0.000 0.544 351 C N 0.417 119.641 119.300 -0.126 0.000 2.698 351 C HA 0.746 4.958 4.460 -0.413 0.000 0.309 351 C C -0.735 174.254 174.990 -0.002 0.000 1.186 351 C CA -0.866 58.126 59.018 -0.042 0.000 1.474 351 C CB -0.730 26.985 27.740 -0.041 0.000 2.020 351 C HN 0.802 nan 8.230 nan 0.000 0.474 352 I N 2.995 123.597 120.570 0.052 0.000 2.441 352 I HA 0.563 4.485 4.170 -0.413 0.000 0.287 352 I C 0.854 177.059 176.117 0.146 0.000 1.049 352 I CA 0.441 61.783 61.300 0.070 0.000 1.381 352 I CB 1.143 39.180 38.000 0.062 0.000 1.409 352 I HN 1.025 nan 8.210 nan 0.000 0.523 353 A N 4.075 126.991 122.820 0.159 0.000 2.389 353 A HA 0.604 4.676 4.320 -0.413 0.000 0.293 353 A C -0.431 177.302 177.584 0.248 0.000 1.186 353 A CA -0.420 51.735 52.037 0.198 0.000 0.828 353 A CB 0.998 20.084 19.000 0.142 0.000 1.369 353 A HN 0.756 nan 8.150 nan 0.000 0.446 354 D N -1.026 119.470 120.400 0.161 0.000 3.729 354 D HA -0.115 4.277 4.640 -0.413 0.000 0.242 354 D C -0.299 175.932 176.300 -0.116 0.000 1.091 354 D CA 0.608 54.650 54.000 0.069 0.000 1.096 354 D CB -1.133 39.690 40.800 0.038 0.000 0.901 354 D HN 0.455 nan 8.370 nan 0.000 0.416 355 L N 1.516 122.652 121.223 -0.146 0.000 2.653 355 L HA 0.277 4.369 4.340 -0.413 0.000 0.232 355 L C 2.453 179.188 176.870 -0.225 0.000 1.169 355 L CA 0.340 54.992 54.840 -0.314 0.000 0.951 355 L CB 0.187 42.056 42.059 -0.316 0.000 1.181 355 L HN 0.426 nan 8.230 nan 0.000 0.460 356 G N 0.242 108.977 108.800 -0.108 0.000 2.448 356 G HA2 -0.154 3.557 3.960 -0.413 0.000 0.219 356 G HA3 -0.154 3.557 3.960 -0.413 0.000 0.219 356 G C 1.334 176.215 174.900 -0.032 0.000 1.127 356 G CA 0.391 45.485 45.100 -0.010 0.000 0.766 356 G HN 0.349 nan 8.290 nan 0.000 0.552 357 L N 0.711 121.887 121.223 -0.077 0.000 2.667 357 L HA 0.392 4.483 4.340 -0.413 0.000 0.232 357 L C 1.567 178.386 176.870 -0.085 0.000 1.138 357 L CA -0.602 54.211 54.840 -0.045 0.000 0.921 357 L CB 0.087 42.151 42.059 0.008 0.000 1.180 357 L HN 0.201 nan 8.230 nan 0.000 0.487 358 A N 0.480 123.213 122.820 -0.144 0.000 2.507 358 A HA 0.332 4.404 4.320 -0.413 0.000 0.235 358 A C -0.103 177.422 177.584 -0.099 0.000 1.070 358 A CA 0.236 52.196 52.037 -0.128 0.000 0.768 358 A CB 0.403 19.304 19.000 -0.165 0.000 1.011 358 A HN 0.016 nan 8.150 nan 0.000 0.502 359 V N 3.204 123.079 119.914 -0.065 0.000 2.540 359 V HA 0.476 4.348 4.120 -0.413 0.000 0.302 359 V C 0.010 176.131 176.094 0.046 0.000 1.035 359 V CA -0.187 62.062 62.300 -0.084 0.000 0.873 359 V CB 1.586 33.236 31.823 -0.287 0.000 0.992 359 V HN 0.960 nan 8.190 nan 0.000 0.428 360 M N 4.472 124.047 119.600 -0.042 0.000 2.598 360 M HA 0.594 4.826 4.480 -0.413 0.000 0.317 360 M C -0.866 175.274 176.300 -0.266 0.000 1.179 360 M CA -0.540 54.685 55.300 -0.126 0.000 0.936 360 M CB 1.974 34.484 32.600 -0.150 0.000 1.713 360 M HN 0.706 nan 8.290 nan 0.000 0.460 361 H N 0.426 119.111 119.070 -0.642 0.000 2.856 361 H HA 0.520 4.828 4.556 -0.413 0.000 0.355 361 H C -1.924 173.126 175.328 -0.463 0.000 1.079 361 H CA -0.393 55.227 56.048 -0.714 0.000 1.240 361 H CB 1.791 30.656 29.762 -1.495 0.000 1.701 361 H HN 0.658 nan 8.280 nan 0.000 0.527 362 S N 4.080 119.284 115.700 -0.826 0.000 2.478 362 S HA 0.068 4.290 4.470 -0.413 0.000 0.312 362 S C 1.156 175.439 174.600 -0.528 0.000 1.094 362 S CA -0.642 57.262 58.200 -0.493 0.000 1.081 362 S CB 2.170 65.191 63.200 -0.298 0.000 1.007 362 S HN 0.781 nan 8.310 nan 0.000 0.475 363 Q N 2.738 122.444 119.800 -0.157 0.000 2.079 363 Q HA -0.143 3.949 4.340 -0.413 0.000 0.200 363 Q C 2.117 178.131 176.000 0.022 0.000 0.974 363 Q CA 1.988 57.824 55.803 0.054 0.000 0.840 363 Q CB -0.190 28.734 28.738 0.309 0.000 0.898 363 Q HN 0.850 nan 8.270 nan 0.000 0.430 364 S N -0.509 115.212 115.700 0.034 0.000 2.370 364 S HA -0.156 4.066 4.470 -0.413 0.000 0.226 364 S C 1.840 176.425 174.600 -0.025 0.000 1.033 364 S CA 1.701 59.907 58.200 0.010 0.000 1.011 364 S CB -0.722 62.488 63.200 0.016 0.000 0.852 364 S HN 0.570 nan 8.310 nan 0.000 0.457 365 T N -2.096 112.418 114.554 -0.066 0.000 3.054 365 T HA 0.277 4.379 4.350 -0.413 0.000 0.255 365 T C 0.563 175.222 174.700 -0.068 0.000 1.035 365 T CA 0.196 62.258 62.100 -0.064 0.000 0.941 365 T CB -0.666 68.156 68.868 -0.076 0.000 1.026 365 T HN 0.432 nan 8.240 nan 0.000 0.533 366 N N 1.343 119.986 118.700 -0.095 0.000 2.707 366 N HA -0.198 4.294 4.740 -0.413 0.000 0.253 366 N C -0.595 174.852 175.510 -0.104 0.000 0.998 366 N CA 0.444 53.467 53.050 -0.045 0.000 0.751 366 N CB -1.426 37.124 38.487 0.105 0.000 0.920 366 N HN 0.648 nan 8.380 nan 0.000 0.539 367 Q N 0.245 119.878 119.800 -0.278 0.000 2.274 367 Q HA 0.557 4.649 4.340 -0.413 0.000 0.256 367 Q C -0.814 175.080 176.000 -0.177 0.000 0.927 367 Q CA -0.644 55.057 55.803 -0.170 0.000 0.939 367 Q CB 0.908 29.552 28.738 -0.156 0.000 1.201 367 Q HN 0.428 nan 8.270 nan 0.000 0.426 368 L N 3.518 124.739 121.223 -0.004 0.000 2.295 368 L HA 0.485 4.577 4.340 -0.413 0.000 0.285 368 L C -1.264 175.604 176.870 -0.004 0.000 1.035 368 L CA -0.090 54.787 54.840 0.062 0.000 0.806 368 L CB 1.547 43.714 42.059 0.180 0.000 1.214 368 L HN 0.533 nan 8.230 nan 0.000 0.426 369 D N 3.591 123.967 120.400 -0.041 0.000 2.438 369 D HA 0.211 4.602 4.640 -0.413 0.000 0.257 369 D C 0.576 176.833 176.300 -0.071 0.000 1.148 369 D CA -0.186 53.781 54.000 -0.055 0.000 0.902 369 D CB 1.210 41.963 40.800 -0.079 0.000 1.062 369 D HN 0.379 nan 8.370 nan 0.000 0.518 370 V N 1.621 121.496 119.914 -0.065 0.000 3.471 370 V HA 0.491 4.363 4.120 -0.413 0.000 0.258 370 V C 1.256 177.311 176.094 -0.065 0.000 1.192 370 V CA 0.808 63.039 62.300 -0.115 0.000 1.116 370 V CB -0.764 30.999 31.823 -0.101 0.000 0.792 370 V HN 0.657 nan 8.190 nan 0.000 0.459 371 G N 1.396 110.179 108.800 -0.029 0.000 2.698 371 G HA2 -0.254 3.458 3.960 -0.413 0.000 0.233 371 G HA3 -0.254 3.458 3.960 -0.413 0.000 0.233 371 G C -0.383 174.523 174.900 0.009 0.000 1.352 371 G CA 0.253 45.351 45.100 -0.003 0.000 0.879 371 G HN 0.725 nan 8.290 nan 0.000 0.567 372 N N 0.305 119.019 118.700 0.023 0.000 2.646 372 N HA 0.212 4.704 4.740 -0.413 0.000 0.296 372 N C -0.636 174.898 175.510 0.039 0.000 1.886 372 N CA -0.491 52.576 53.050 0.028 0.000 0.855 372 N CB 0.592 39.094 38.487 0.025 0.000 1.336 372 N HN 0.553 nan 8.380 nan 0.000 0.496 373 N N 1.667 120.393 118.700 0.044 0.000 2.458 373 N HA 0.190 4.682 4.740 -0.413 0.000 0.270 373 N C -1.327 174.219 175.510 0.061 0.000 1.102 373 N CA -1.465 51.621 53.050 0.060 0.000 0.967 373 N CB 1.224 39.748 38.487 0.062 0.000 1.078 373 N HN 0.187 nan 8.380 nan 0.000 0.471 374 P HA -0.033 nan 4.420 nan 0.000 0.233 374 P C 0.256 177.598 177.300 0.070 0.000 1.167 374 P CA 0.289 63.425 63.100 0.059 0.000 0.770 374 P CB 0.530 32.266 31.700 0.059 0.000 0.837 375 R N 1.459 122.013 120.500 0.090 0.000 2.537 375 R HA 0.255 4.347 4.340 -0.413 0.000 0.280 375 R C -0.031 176.325 176.300 0.092 0.000 1.058 375 R CA -0.166 55.995 56.100 0.102 0.000 1.057 375 R CB 0.458 30.834 30.300 0.126 0.000 0.973 375 R HN -0.058 nan 8.270 nan 0.000 0.438 376 V N 1.663 121.635 119.914 0.096 0.000 2.881 376 V HA 0.728 4.600 4.120 -0.413 0.000 0.316 376 V C 0.644 176.815 176.094 0.128 0.000 1.070 376 V CA -0.559 61.805 62.300 0.106 0.000 0.976 376 V CB 1.443 33.324 31.823 0.097 0.000 1.038 376 V HN 0.885 nan 8.190 nan 0.000 0.446 377 G N 1.167 110.054 108.800 0.146 0.000 2.750 377 G HA2 0.362 4.074 3.960 -0.413 0.000 0.250 377 G HA3 0.362 4.074 3.960 -0.413 0.000 0.250 377 G C 0.131 175.137 174.900 0.177 0.000 1.230 377 G CA -0.043 45.154 45.100 0.163 0.000 0.883 377 G HN 1.018 nan 8.290 nan 0.000 0.573 378 T N 0.876 115.544 114.554 0.189 0.000 2.799 378 T HA 0.103 4.205 4.350 -0.413 0.000 0.296 378 T C 1.573 176.429 174.700 0.260 0.000 0.947 378 T CA -0.000 62.232 62.100 0.220 0.000 1.141 378 T CB 1.208 70.218 68.868 0.236 0.000 0.891 378 T HN 0.528 nan 8.240 nan 0.000 0.533 379 K N 2.552 123.081 120.400 0.215 0.000 2.057 379 K HA -0.141 3.931 4.320 -0.413 0.000 0.207 379 K C 2.443 179.130 176.600 0.145 0.000 1.049 379 K CA 1.057 57.449 56.287 0.174 0.000 0.931 379 K CB -0.027 32.562 32.500 0.149 0.000 0.714 379 K HN 0.420 nan 8.250 nan 0.000 0.440 380 R N 0.223 120.829 120.500 0.177 0.000 2.117 380 R HA -0.188 3.904 4.340 -0.413 0.000 0.243 380 R C 1.245 177.617 176.300 0.120 0.000 1.143 380 R CA 1.669 57.837 56.100 0.113 0.000 0.968 380 R CB -0.112 30.252 30.300 0.107 0.000 0.863 380 R HN 0.288 nan 8.270 nan 0.000 0.444 381 Y N -0.445 120.001 120.300 0.243 0.000 2.466 381 Y HA 0.208 4.510 4.550 -0.414 0.000 0.272 381 Y C 0.479 176.615 175.900 0.392 0.000 1.169 381 Y CA -0.389 57.915 58.100 0.340 0.000 1.285 381 Y CB 0.297 38.917 38.460 0.268 0.000 1.078 381 Y HN -0.034 nan 8.280 nan 0.000 0.523 382 M N 0.864 120.654 119.600 0.316 0.000 2.239 382 M HA 0.230 4.462 4.480 -0.413 0.000 0.348 382 M C 0.611 176.804 176.300 -0.177 0.000 1.239 382 M CA -0.211 55.158 55.300 0.116 0.000 1.114 382 M CB 0.564 33.180 32.600 0.027 0.000 1.641 382 M HN 0.208 nan 8.290 nan 0.000 0.453 383 A N 5.399 127.944 122.820 -0.459 0.000 2.366 383 A HA 0.319 4.391 4.320 -0.413 0.000 0.249 383 A C -1.773 175.325 177.584 -0.809 0.000 1.084 383 A CA -1.307 50.013 52.037 -1.195 0.000 0.794 383 A CB -0.370 18.209 19.000 -0.700 0.000 1.034 383 A HN 0.616 nan 8.150 nan 0.000 0.491 384 P HA -0.205 nan 4.420 nan 0.000 0.215 384 P C 1.270 178.369 177.300 -0.335 0.000 1.153 384 P CA 1.741 64.517 63.100 -0.539 0.000 0.853 384 P CB 0.040 31.474 31.700 -0.443 0.000 0.788 385 E N -0.161 119.868 120.200 -0.285 0.000 2.204 385 E HA -0.083 4.019 4.350 -0.413 0.000 0.194 385 E C 1.783 178.308 176.600 -0.126 0.000 0.989 385 E CA 1.137 57.434 56.400 -0.172 0.000 0.824 385 E CB -1.299 28.315 29.700 -0.143 0.000 0.756 385 E HN 0.102 nan 8.360 nan 0.000 0.477 386 V N 1.806 121.635 119.914 -0.141 0.000 2.323 386 V HA -0.212 3.660 4.120 -0.413 0.000 0.244 386 V C 2.673 178.771 176.094 0.008 0.000 1.041 386 V CA 1.424 63.704 62.300 -0.033 0.000 1.025 386 V CB -0.569 31.247 31.823 -0.011 0.000 0.656 386 V HN 0.160 nan 8.190 nan 0.000 0.451 387 L N 1.130 122.228 121.223 -0.207 0.000 2.141 387 L HA -0.132 3.960 4.340 -0.413 0.000 0.209 387 L C 2.033 178.760 176.870 -0.239 0.000 1.094 387 L CA 1.704 56.254 54.840 -0.484 0.000 0.763 387 L CB -0.605 41.100 42.059 -0.590 0.000 0.908 387 L HN 0.568 nan 8.230 nan 0.000 0.437 388 D N -1.248 119.071 120.400 -0.135 0.000 2.340 388 D HA -0.071 4.321 4.640 -0.413 0.000 0.217 388 D C 0.357 176.661 176.300 0.008 0.000 1.081 388 D CA -0.102 53.864 54.000 -0.056 0.000 0.842 388 D CB -0.105 40.642 40.800 -0.088 0.000 0.934 388 D HN 0.295 nan 8.370 nan 0.000 0.511 389 E N -1.119 119.106 120.200 0.042 0.000 2.637 389 E HA -0.209 3.893 4.350 -0.413 0.000 0.265 389 E C 0.181 176.784 176.600 0.005 0.000 1.073 389 E CA 1.034 57.466 56.400 0.052 0.000 0.778 389 E CB -2.155 27.591 29.700 0.077 0.000 1.362 389 E HN 0.606 nan 8.360 nan 0.000 0.413 390 T N -2.166 112.373 114.554 -0.025 0.000 3.069 390 T HA 0.261 4.363 4.350 -0.413 0.000 0.252 390 T C 0.849 175.516 174.700 -0.054 0.000 1.053 390 T CA -0.322 61.756 62.100 -0.037 0.000 0.964 390 T CB 0.217 69.058 68.868 -0.044 0.000 1.005 390 T HN 0.346 nan 8.240 nan 0.000 0.532 391 I N 2.240 122.771 120.570 -0.065 0.000 2.710 391 I HA 0.053 3.975 4.170 -0.413 0.000 0.286 391 I C -0.119 175.937 176.117 -0.102 0.000 1.181 391 I CA -0.158 61.078 61.300 -0.107 0.000 1.430 391 I CB 0.641 38.563 38.000 -0.130 0.000 1.367 391 I HN 0.247 nan 8.210 nan 0.000 0.577 392 Q N 6.574 126.295 119.800 -0.132 0.000 2.423 392 Q HA 0.110 4.202 4.340 -0.413 0.000 0.235 392 Q C 1.093 177.018 176.000 -0.124 0.000 1.100 392 Q CA -0.329 55.415 55.803 -0.098 0.000 0.908 392 Q CB 1.170 29.859 28.738 -0.083 0.000 1.312 392 Q HN 0.805 nan 8.270 nan 0.000 0.497 393 V N -0.777 119.110 119.914 -0.045 0.000 2.970 393 V HA -0.117 3.755 4.120 -0.413 0.000 0.260 393 V C 0.772 176.965 176.094 0.164 0.000 1.100 393 V CA 1.264 63.587 62.300 0.040 0.000 1.122 393 V CB 0.050 31.940 31.823 0.111 0.000 0.721 393 V HN 0.496 nan 8.190 nan 0.000 0.483 394 D N -0.131 120.329 120.400 0.101 0.000 2.339 394 D HA 0.143 4.535 4.640 -0.413 0.000 0.217 394 D C 0.630 177.016 176.300 0.143 0.000 1.050 394 D CA 0.548 54.627 54.000 0.133 0.000 0.856 394 D CB 0.430 41.280 40.800 0.083 0.000 0.922 394 D HN 0.590 nan 8.370 nan 0.000 0.518 395 C N 1.138 120.496 119.300 0.096 0.000 2.264 395 C HA 0.279 4.491 4.460 -0.413 0.000 0.324 395 C C 1.720 176.785 174.990 0.125 0.000 1.267 395 C CA -1.025 58.036 59.018 0.071 0.000 1.618 395 C CB -1.204 26.529 27.740 -0.013 0.000 2.278 395 C HN 0.247 nan 8.230 nan 0.000 0.499 396 F N 3.803 123.766 119.950 0.022 0.000 2.161 396 F HA -0.057 4.223 4.527 -0.412 0.000 0.300 396 F C 1.818 177.631 175.800 0.022 0.000 1.089 396 F CA 2.425 60.468 58.000 0.072 0.000 1.282 396 F CB -0.204 38.668 39.000 -0.213 0.000 1.010 396 F HN 0.755 nan 8.300 nan 0.000 0.485 397 D N -0.422 119.849 120.400 -0.215 0.000 2.221 397 D HA -0.156 4.236 4.640 -0.413 0.000 0.204 397 D C 2.192 178.302 176.300 -0.317 0.000 0.982 397 D CA 1.382 55.191 54.000 -0.318 0.000 0.857 397 D CB -0.146 40.567 40.800 -0.145 0.000 0.934 397 D HN 0.304 nan 8.370 nan 0.000 0.475 398 S N -0.839 114.678 115.700 -0.304 0.000 2.383 398 S HA -0.198 4.024 4.470 -0.413 0.000 0.229 398 S C 1.674 176.013 174.600 -0.434 0.000 1.030 398 S CA 1.011 58.982 58.200 -0.381 0.000 1.002 398 S CB -0.446 62.444 63.200 -0.517 0.000 0.829 398 S HN 0.444 nan 8.310 nan 0.000 0.467 399 Y N 1.591 121.735 120.300 -0.260 0.000 2.263 399 Y HA 0.064 4.365 4.550 -0.414 0.000 0.292 399 Y C 2.279 178.004 175.900 -0.292 0.000 1.130 399 Y CA 0.520 58.482 58.100 -0.229 0.000 1.179 399 Y CB -0.304 38.029 38.460 -0.211 0.000 0.998 399 Y HN 0.139 nan 8.280 nan 0.000 0.532 400 K N 0.203 120.346 120.400 -0.430 0.000 2.097 400 K HA -0.159 3.913 4.320 -0.413 0.000 0.206 400 K C 2.066 178.607 176.600 -0.099 0.000 1.049 400 K CA 1.403 57.400 56.287 -0.483 0.000 0.933 400 K CB -0.196 31.838 32.500 -0.777 0.000 0.717 400 K HN 0.288 nan 8.250 nan 0.000 0.442 401 R N 0.375 120.824 120.500 -0.086 0.000 2.115 401 R HA -0.032 4.060 4.340 -0.413 0.000 0.226 401 R C 2.232 178.611 176.300 0.133 0.000 1.100 401 R CA 0.566 56.687 56.100 0.036 0.000 0.980 401 R CB -0.145 30.151 30.300 -0.008 0.000 0.875 401 R HN -0.036 nan 8.270 nan 0.000 0.445 402 V N 1.327 121.295 119.914 0.090 0.000 2.427 402 V HA -0.223 3.649 4.120 -0.413 0.000 0.248 402 V C 1.395 177.669 176.094 0.299 0.000 1.051 402 V CA 1.834 64.236 62.300 0.169 0.000 1.048 402 V CB -0.345 31.539 31.823 0.103 0.000 0.666 402 V HN 0.248 nan 8.190 nan 0.000 0.456 403 D N -0.008 120.551 120.400 0.265 0.000 2.144 403 D HA -0.119 4.273 4.640 -0.413 0.000 0.199 403 D C 2.068 178.570 176.300 0.337 0.000 0.984 403 D CA 1.071 55.256 54.000 0.307 0.000 0.834 403 D CB -0.121 40.900 40.800 0.369 0.000 0.955 403 D HN 0.253 nan 8.370 nan 0.000 0.465 404 I N 0.428 121.190 120.570 0.320 0.000 2.252 404 I HA -0.204 3.718 4.170 -0.413 0.000 0.245 404 I C 2.352 178.711 176.117 0.404 0.000 1.102 404 I CA 0.630 62.113 61.300 0.304 0.000 1.385 404 I CB -1.126 37.002 38.000 0.213 0.000 1.064 404 I HN 0.302 nan 8.210 nan 0.000 0.414 405 W N 2.533 123.995 121.300 0.269 0.000 2.317 405 W HA -0.286 4.130 4.660 -0.407 0.000 0.318 405 W C 2.458 179.222 176.519 0.407 0.000 1.227 405 W CA 2.491 60.045 57.345 0.348 0.000 1.269 405 W CB -0.299 29.320 29.460 0.264 0.000 1.155 405 W HN 0.150 nan 8.180 nan 0.000 0.484 406 A N 0.194 123.335 122.820 0.535 0.000 1.933 406 A HA -0.229 3.843 4.320 -0.413 0.000 0.218 406 A C 1.917 179.700 177.584 0.331 0.000 1.175 406 A CA 1.590 53.902 52.037 0.458 0.000 0.628 406 A CB -1.601 17.663 19.000 0.439 0.000 0.814 406 A HN 0.441 nan 8.150 nan 0.000 0.444 407 F N 1.264 121.313 119.950 0.165 0.000 2.171 407 F HA -0.050 4.235 4.527 -0.403 0.000 0.300 407 F C 2.229 178.081 175.800 0.086 0.000 1.090 407 F CA 1.517 59.571 58.000 0.090 0.000 1.293 407 F CB -0.601 38.421 39.000 0.038 0.000 1.013 407 F HN 0.196 nan 8.300 nan 0.000 0.486 408 G N 0.841 109.721 108.800 0.132 0.000 2.418 408 G HA2 -0.214 3.498 3.960 -0.413 0.000 0.217 408 G HA3 -0.214 3.498 3.960 -0.413 0.000 0.217 408 G C 1.737 176.747 174.900 0.183 0.000 1.158 408 G CA 1.094 46.155 45.100 -0.066 0.000 0.771 408 G HN 0.443 nan 8.290 nan 0.000 0.545 409 L N 0.303 121.700 121.223 0.289 0.000 2.046 409 L HA -0.094 3.998 4.340 -0.413 0.000 0.208 409 L C 2.976 180.009 176.870 0.273 0.000 1.077 409 L CA 0.490 55.445 54.840 0.193 0.000 0.747 409 L CB -0.603 41.429 42.059 -0.045 0.000 0.896 409 L HN 0.087 nan 8.230 nan 0.000 0.432 410 V N -0.116 119.908 119.914 0.184 0.000 2.343 410 V HA -0.279 3.592 4.120 -0.413 0.000 0.247 410 V C 2.408 178.477 176.094 -0.042 0.000 1.051 410 V CA 1.534 63.894 62.300 0.100 0.000 1.036 410 V CB -0.459 31.352 31.823 -0.020 0.000 0.654 410 V HN 0.306 nan 8.190 nan 0.000 0.451 411 L N -0.409 120.659 121.223 -0.258 0.000 2.042 411 L HA -0.180 3.912 4.340 -0.413 0.000 0.210 411 L C 2.083 178.941 176.870 -0.021 0.000 1.076 411 L CA 2.137 56.812 54.840 -0.276 0.000 0.749 411 L CB -0.885 40.915 42.059 -0.432 0.000 0.893 411 L HN 0.558 nan 8.230 nan 0.000 0.432 412 W N 0.823 122.107 121.300 -0.027 0.000 2.338 412 W HA -0.212 4.209 4.660 -0.398 0.000 0.304 412 W C 2.295 178.868 176.519 0.090 0.000 1.212 412 W CA 2.111 59.541 57.345 0.141 0.000 1.264 412 W CB -0.061 29.562 29.460 0.272 0.000 1.142 412 W HN 0.255 nan 8.180 nan 0.000 0.512 413 E N -0.340 120.002 120.200 0.237 0.000 2.077 413 E HA -0.245 3.857 4.350 -0.413 0.000 0.193 413 E C 2.074 178.633 176.600 -0.068 0.000 0.989 413 E CA 1.960 58.379 56.400 0.031 0.000 0.800 413 E CB -0.510 29.370 29.700 0.300 0.000 0.746 413 E HN 0.203 nan 8.360 nan 0.000 0.452 414 V N 1.172 121.060 119.914 -0.044 0.000 2.379 414 V HA -0.192 3.680 4.120 -0.413 0.000 0.245 414 V C 2.305 178.287 176.094 -0.187 0.000 1.044 414 V CA 1.634 63.886 62.300 -0.080 0.000 1.036 414 V CB -0.629 31.145 31.823 -0.081 0.000 0.664 414 V HN 0.298 nan 8.190 nan 0.000 0.453 415 A N 0.092 122.747 122.820 -0.276 0.000 1.978 415 A HA -0.234 3.838 4.320 -0.413 0.000 0.220 415 A C 2.345 179.660 177.584 -0.447 0.000 1.170 415 A CA 1.725 53.462 52.037 -0.500 0.000 0.636 415 A CB -0.526 17.996 19.000 -0.797 0.000 0.810 415 A HN 0.507 nan 8.150 nan 0.000 0.448 416 R N -0.950 119.398 120.500 -0.253 0.000 2.159 416 R HA -0.054 4.038 4.340 -0.413 0.000 0.237 416 R C 1.400 177.617 176.300 -0.138 0.000 1.131 416 R CA 1.056 57.080 56.100 -0.126 0.000 0.982 416 R CB -0.116 29.927 30.300 -0.430 0.000 0.868 416 R HN 0.291 nan 8.270 nan 0.000 0.453 417 R N -0.110 120.292 120.500 -0.163 0.000 2.334 417 R HA 0.166 4.258 4.340 -0.413 0.000 0.216 417 R C 0.589 176.810 176.300 -0.133 0.000 0.905 417 R CA 0.029 56.054 56.100 -0.126 0.000 1.064 417 R CB 0.050 30.293 30.300 -0.095 0.000 1.046 417 R HN 0.221 nan 8.270 nan 0.000 0.508 418 M N 1.601 121.093 119.600 -0.180 0.000 2.144 418 M HA 0.166 4.398 4.480 -0.413 0.000 0.356 418 M C -0.565 175.643 176.300 -0.153 0.000 1.217 418 M CA -0.378 54.814 55.300 -0.180 0.000 1.087 418 M CB 1.182 33.632 32.600 -0.251 0.000 1.609 418 M HN -0.275 nan 8.290 nan 0.000 0.467 419 V N 4.613 124.461 119.914 -0.111 0.000 2.614 419 V HA 0.350 4.222 4.120 -0.413 0.000 0.291 419 V C 0.137 176.183 176.094 -0.081 0.000 1.049 419 V CA -0.210 62.042 62.300 -0.081 0.000 1.038 419 V CB 0.955 32.740 31.823 -0.063 0.000 0.980 419 V HN 0.955 nan 8.190 nan 0.000 0.481 420 S N 2.961 118.628 115.700 -0.055 0.000 2.575 420 S HA 0.494 4.716 4.470 -0.413 0.000 0.278 420 S C -0.114 174.477 174.600 -0.015 0.000 1.139 420 S CA -0.723 57.452 58.200 -0.042 0.000 0.954 420 S CB 1.293 64.464 63.200 -0.048 0.000 1.054 420 S HN 0.884 nan 8.310 nan 0.000 0.483 421 N N 1.558 120.250 118.700 -0.014 0.000 2.727 421 N HA -0.178 4.314 4.740 -0.413 0.000 0.249 421 N C 1.034 176.540 175.510 -0.007 0.000 1.048 421 N CA 2.027 55.074 53.050 -0.005 0.000 0.714 421 N CB -1.447 37.044 38.487 0.006 0.000 0.959 421 N HN 2.197 nan 8.380 nan 0.000 0.544 422 G N -1.326 107.464 108.800 -0.016 0.000 2.187 422 G HA2 -0.302 3.410 3.960 -0.413 0.000 0.261 422 G HA3 -0.302 3.410 3.960 -0.413 0.000 0.261 422 G C 0.213 175.103 174.900 -0.017 0.000 1.000 422 G CA 0.682 45.771 45.100 -0.018 0.000 0.718 422 G HN 0.597 nan 8.290 nan 0.000 0.519 423 I N -0.482 120.081 120.570 -0.013 0.000 2.441 423 I HA 0.718 4.640 4.170 -0.413 0.000 0.295 423 I C -0.111 176.000 176.117 -0.011 0.000 0.994 423 I CA -1.158 60.138 61.300 -0.007 0.000 1.144 423 I CB 2.091 40.097 38.000 0.010 0.000 1.314 423 I HN -0.019 nan 8.210 nan 0.000 0.445 424 V N 5.351 125.253 119.914 -0.019 0.000 3.087 424 V HA 0.425 4.297 4.120 -0.413 0.000 0.306 424 V C -1.073 174.997 176.094 -0.039 0.000 1.187 424 V CA -0.386 61.897 62.300 -0.029 0.000 0.999 424 V CB 2.742 34.533 31.823 -0.054 0.000 1.049 424 V HN 0.736 nan 8.190 nan 0.000 0.431 425 E N 2.396 122.564 120.200 -0.053 0.000 2.283 425 E HA 0.429 4.531 4.350 -0.413 0.000 0.267 425 E C -0.892 175.627 176.600 -0.134 0.000 1.045 425 E CA -0.507 55.831 56.400 -0.103 0.000 0.884 425 E CB 0.675 30.286 29.700 -0.148 0.000 1.106 425 E HN 0.654 nan 8.360 nan 0.000 0.408 426 D N 0.687 120.996 120.400 -0.153 0.000 2.382 426 D HA -0.052 4.340 4.640 -0.413 0.000 0.240 426 D C -0.392 175.775 176.300 -0.222 0.000 1.146 426 D CA 0.005 53.915 54.000 -0.150 0.000 0.897 426 D CB 0.276 40.991 40.800 -0.141 0.000 1.197 426 D HN 0.367 nan 8.370 nan 0.000 0.432 427 Y N 1.688 121.858 120.300 -0.216 0.000 2.632 427 Y HA 0.027 4.381 4.550 -0.327 0.000 0.329 427 Y C -0.187 175.563 175.900 -0.249 0.000 1.174 427 Y CA 0.527 58.487 58.100 -0.235 0.000 1.469 427 Y CB 0.257 38.580 38.460 -0.230 0.000 1.242 427 Y HN -0.033 nan 8.280 nan 0.000 0.540 428 K N 8.129 127.711 120.400 -1.362 0.000 2.477 428 K HA 0.446 4.518 4.320 -0.413 0.000 0.255 428 K C -2.940 173.098 176.600 -0.935 0.000 0.952 428 K CA -2.080 53.569 56.287 -1.064 0.000 0.826 428 K CB 1.924 33.800 32.500 -1.040 0.000 1.331 428 K HN 0.394 nan 8.250 nan 0.000 0.437 429 P HA 0.276 nan 4.420 nan 0.000 0.276 429 P C -2.630 174.797 177.300 0.212 0.000 1.244 429 P CA -1.705 61.501 63.100 0.177 0.000 0.801 429 P CB -0.313 31.593 31.700 0.344 0.000 1.006 430 P HA 0.019 nan 4.420 nan 0.000 0.265 430 P C -0.188 176.898 177.300 -0.357 0.000 1.193 430 P CA 0.497 63.265 63.100 -0.555 0.000 0.765 430 P CB -0.366 30.887 31.700 -0.745 0.000 0.823 431 F N -0.198 119.541 119.950 -0.352 0.000 2.988 431 F HA -0.257 4.029 4.527 -0.402 0.000 0.287 431 F C 1.409 177.097 175.800 -0.186 0.000 0.781 431 F CA 0.830 58.649 58.000 -0.302 0.000 1.221 431 F CB -3.211 35.626 39.000 -0.270 0.000 1.392 431 F HN 0.436 nan 8.300 nan 0.000 0.425 432 Y N 0.588 120.877 120.300 -0.018 0.000 2.315 432 Y HA -0.125 4.342 4.550 -0.138 0.000 0.288 432 Y C 1.844 177.762 175.900 0.030 0.000 1.154 432 Y CA 1.552 59.671 58.100 0.031 0.000 1.229 432 Y CB -0.512 37.971 38.460 0.037 0.000 0.980 432 Y HN 0.326 nan 8.280 nan 0.000 0.540 433 D N 0.601 120.553 120.400 -0.748 0.000 2.369 433 D HA -0.008 4.384 4.640 -0.413 0.000 0.211 433 D C 1.257 177.404 176.300 -0.254 0.000 1.077 433 D CA 0.871 54.556 54.000 -0.525 0.000 0.842 433 D CB -0.198 40.127 40.800 -0.791 0.000 0.947 433 D HN 0.501 nan 8.370 nan 0.000 0.509 434 V N -2.360 117.448 119.914 -0.176 0.000 3.451 434 V HA 0.317 4.189 4.120 -0.413 0.000 0.288 434 V C 0.465 176.513 176.094 -0.076 0.000 1.502 434 V CA 0.214 62.449 62.300 -0.108 0.000 1.026 434 V CB 0.201 31.967 31.823 -0.096 0.000 0.840 434 V HN 0.088 nan 8.190 nan 0.000 0.437 435 V N -2.635 117.252 119.914 -0.045 0.000 3.001 435 V HA 0.871 4.743 4.120 -0.413 0.000 0.314 435 V C -2.805 173.292 176.094 0.007 0.000 1.099 435 V CA -2.106 60.175 62.300 -0.032 0.000 0.989 435 V CB 1.308 33.104 31.823 -0.045 0.000 1.040 435 V HN 0.156 nan 8.190 nan 0.000 0.434 436 P HA 0.353 nan 4.420 nan 0.000 0.277 436 P C -0.571 176.764 177.300 0.058 0.000 1.271 436 P CA -0.479 62.642 63.100 0.034 0.000 0.795 436 P CB 0.121 31.837 31.700 0.027 0.000 1.101 437 N N 0.399 119.141 118.700 0.070 0.000 2.353 437 N HA -0.003 4.489 4.740 -0.413 0.000 0.248 437 N C -0.092 175.462 175.510 0.074 0.000 1.240 437 N CA 0.412 53.512 53.050 0.084 0.000 0.862 437 N CB -0.317 38.219 38.487 0.082 0.000 1.086 437 N HN 0.488 nan 8.380 nan 0.000 0.453 438 D N 0.128 120.579 120.400 0.085 0.000 2.803 438 D HA -0.113 4.279 4.640 -0.413 0.000 0.233 438 D C -2.220 174.122 176.300 0.070 0.000 1.182 438 D CA -0.192 53.856 54.000 0.081 0.000 0.726 438 D CB -0.339 40.504 40.800 0.071 0.000 0.987 438 D HN 0.306 nan 8.370 nan 0.000 0.412 439 P HA 0.117 nan 4.420 nan 0.000 0.269 439 P C 0.121 177.454 177.300 0.056 0.000 1.209 439 P CA -0.334 62.791 63.100 0.042 0.000 0.776 439 P CB 0.924 32.634 31.700 0.017 0.000 0.876 440 S N 1.607 117.336 115.700 0.048 0.000 2.655 440 S HA 0.165 4.387 4.470 -0.413 0.000 0.265 440 S C 1.048 175.710 174.600 0.104 0.000 1.240 440 S CA -0.479 57.774 58.200 0.087 0.000 0.986 440 S CB 0.093 63.340 63.200 0.078 0.000 0.985 440 S HN 0.373 nan 8.310 nan 0.000 0.562 441 F N 1.726 121.670 119.950 -0.010 0.000 2.126 441 F HA -0.053 4.227 4.527 -0.412 0.000 0.299 441 F C 2.128 177.901 175.800 -0.045 0.000 1.096 441 F CA 2.134 60.120 58.000 -0.023 0.000 1.255 441 F CB -0.545 38.448 39.000 -0.013 0.000 0.997 441 F HN 0.730 nan 8.300 nan 0.000 0.479 442 E N 0.036 120.301 120.200 0.109 0.000 2.072 442 E HA -0.182 3.920 4.350 -0.413 0.000 0.191 442 E C 1.880 178.432 176.600 -0.080 0.000 0.985 442 E CA 1.364 57.769 56.400 0.008 0.000 0.801 442 E CB -0.483 29.252 29.700 0.058 0.000 0.750 442 E HN 0.353 nan 8.360 nan 0.000 0.452 443 D N 0.202 120.566 120.400 -0.059 0.000 2.116 443 D HA -0.166 4.226 4.640 -0.413 0.000 0.193 443 D C 1.789 177.985 176.300 -0.173 0.000 0.998 443 D CA 1.158 55.103 54.000 -0.091 0.000 0.836 443 D CB -0.106 40.660 40.800 -0.057 0.000 0.951 443 D HN 0.140 nan 8.370 nan 0.000 0.449 444 M N -0.041 119.427 119.600 -0.221 0.000 2.156 444 M HA -0.042 4.190 4.480 -0.413 0.000 0.264 444 M C 2.202 178.272 176.300 -0.383 0.000 1.067 444 M CA 0.852 55.951 55.300 -0.335 0.000 1.131 444 M CB -0.881 31.526 32.600 -0.322 0.000 1.368 444 M HN -0.006 nan 8.290 nan 0.000 0.416 445 R N 0.655 120.920 120.500 -0.392 0.000 2.081 445 R HA -0.209 3.883 4.340 -0.413 0.000 0.235 445 R C 2.208 178.360 176.300 -0.247 0.000 1.131 445 R CA 1.770 57.656 56.100 -0.357 0.000 0.960 445 R CB -0.071 30.020 30.300 -0.349 0.000 0.856 445 R HN 0.078 nan 8.270 nan 0.000 0.436 446 K N 0.499 120.780 120.400 -0.198 0.000 2.063 446 K HA -0.124 3.948 4.320 -0.413 0.000 0.208 446 K C 1.879 178.377 176.600 -0.170 0.000 1.048 446 K CA 2.061 58.258 56.287 -0.151 0.000 0.928 446 K CB -0.383 32.048 32.500 -0.114 0.000 0.713 446 K HN 0.239 nan 8.250 nan 0.000 0.442 447 V N -2.458 117.319 119.914 -0.228 0.000 2.446 447 V HA -0.010 3.862 4.120 -0.413 0.000 0.244 447 V C 1.972 177.902 176.094 -0.274 0.000 1.039 447 V CA 1.405 63.556 62.300 -0.248 0.000 1.045 447 V CB -0.285 31.354 31.823 -0.307 0.000 0.681 447 V HN 0.052 nan 8.190 nan 0.000 0.459 448 V N -0.420 119.282 119.914 -0.353 0.000 2.535 448 V HA -0.100 3.772 4.120 -0.413 0.000 0.246 448 V C 2.560 178.540 176.094 -0.189 0.000 1.045 448 V CA 2.078 64.202 62.300 -0.293 0.000 1.058 448 V CB -0.115 31.477 31.823 -0.386 0.000 0.689 448 V HN 0.687 nan 8.190 nan 0.000 0.461 449 C N -1.375 117.804 119.300 -0.202 0.000 2.543 449 C HA 0.127 4.339 4.460 -0.413 0.000 0.289 449 C C 2.628 177.553 174.990 -0.107 0.000 1.368 449 C CA 0.180 59.106 59.018 -0.152 0.000 1.778 449 C CB -0.073 27.564 27.740 -0.171 0.000 2.155 449 C HN 0.354 nan 8.230 nan 0.000 0.529 450 V N 1.795 121.641 119.914 -0.112 0.000 2.244 450 V HA -0.155 3.717 4.120 -0.413 0.000 0.244 450 V C 1.708 177.761 176.094 -0.069 0.000 1.042 450 V CA 2.242 64.493 62.300 -0.081 0.000 1.006 450 V CB -0.682 31.094 31.823 -0.079 0.000 0.641 450 V HN 0.453 nan 8.190 nan 0.000 0.446 451 D N -0.915 119.436 120.400 -0.082 0.000 2.349 451 D HA 0.022 4.414 4.640 -0.413 0.000 0.215 451 D C 0.965 177.235 176.300 -0.050 0.000 1.016 451 D CA 0.166 54.127 54.000 -0.064 0.000 0.870 451 D CB -0.039 40.717 40.800 -0.074 0.000 0.917 451 D HN 0.380 nan 8.370 nan 0.000 0.524 452 Q N 0.150 119.918 119.800 -0.053 0.000 2.475 452 Q HA -0.191 3.901 4.340 -0.413 0.000 0.280 452 Q C -0.363 175.638 176.000 0.002 0.000 1.234 452 Q CA 0.677 56.470 55.803 -0.018 0.000 0.873 452 Q CB -1.739 27.001 28.738 0.003 0.000 1.256 452 Q HN 0.517 nan 8.270 nan 0.000 0.475 453 Q N 0.406 120.194 119.800 -0.020 0.000 2.306 453 Q HA 0.454 4.546 4.340 -0.413 0.000 0.241 453 Q C 0.419 176.462 176.000 0.071 0.000 0.948 453 Q CA -0.066 55.742 55.803 0.007 0.000 0.886 453 Q CB 1.286 30.021 28.738 -0.006 0.000 1.227 453 Q HN 0.101 nan 8.270 nan 0.000 0.457 454 R N 1.022 121.492 120.500 -0.049 0.000 2.836 454 R HA 0.530 4.622 4.340 -0.413 0.000 0.269 454 R C -2.591 173.332 176.300 -0.629 0.000 1.010 454 R CA -2.350 53.538 56.100 -0.354 0.000 0.930 454 R CB 0.423 30.509 30.300 -0.355 0.000 1.218 454 R HN 0.417 nan 8.270 nan 0.000 0.473 455 P HA 0.029 nan 4.420 nan 0.000 0.266 455 P C -0.367 176.631 177.300 -0.503 0.000 1.195 455 P CA -0.119 62.236 63.100 -1.242 0.000 0.768 455 P CB 0.412 30.712 31.700 -2.333 0.000 0.838 456 N N 2.468 121.044 118.700 -0.207 0.000 2.520 456 N HA 0.115 4.607 4.740 -0.413 0.000 0.273 456 N C -0.592 174.955 175.510 0.063 0.000 1.155 456 N CA -0.151 52.889 53.050 -0.016 0.000 0.967 456 N CB 0.093 38.573 38.487 -0.011 0.000 1.092 456 N HN 0.127 nan 8.380 nan 0.000 0.457 457 I N 4.529 125.069 120.570 -0.050 0.000 2.301 457 I HA 0.286 4.208 4.170 -0.413 0.000 0.292 457 I C -1.968 173.810 176.117 -0.565 0.000 1.046 457 I CA -2.551 58.521 61.300 -0.379 0.000 1.282 457 I CB 0.152 38.075 38.000 -0.127 0.000 1.409 457 I HN 0.486 nan 8.210 nan 0.000 0.484 458 P HA 0.057 nan 4.420 nan 0.000 0.266 458 P C 0.806 177.780 177.300 -0.543 0.000 1.195 458 P CA -0.020 62.658 63.100 -0.704 0.000 0.768 458 P CB 0.476 31.664 31.700 -0.853 0.000 0.838 459 N N 4.379 122.967 118.700 -0.187 0.000 2.309 459 N HA -0.184 4.308 4.740 -0.413 0.000 0.182 459 N C 1.295 176.823 175.510 0.031 0.000 1.018 459 N CA 1.196 54.268 53.050 0.037 0.000 0.876 459 N CB -0.729 37.823 38.487 0.107 0.000 0.972 459 N HN 0.353 nan 8.380 nan 0.000 0.434 460 R N -0.804 119.681 120.500 -0.024 0.000 2.200 460 R HA -0.053 4.039 4.340 -0.413 0.000 0.234 460 R C 1.164 177.551 176.300 0.146 0.000 1.127 460 R CA 1.046 57.185 56.100 0.064 0.000 0.989 460 R CB -1.084 29.256 30.300 0.065 0.000 0.869 460 R HN 0.170 nan 8.270 nan 0.000 0.459 461 W N 0.108 121.255 121.300 -0.255 0.000 2.425 461 W HA 0.088 4.485 4.660 -0.439 0.000 0.277 461 W C 1.084 177.421 176.519 -0.303 0.000 1.231 461 W CA -0.072 57.067 57.345 -0.344 0.000 1.248 461 W CB -0.701 28.451 29.460 -0.515 0.000 1.117 461 W HN 0.055 nan 8.180 nan 0.000 0.568 462 F N 0.214 120.288 119.950 0.207 0.000 2.748 462 F HA -0.053 4.231 4.527 -0.405 0.000 0.299 462 F C 2.054 177.902 175.800 0.081 0.000 1.154 462 F CA 0.795 58.869 58.000 0.123 0.000 1.446 462 F CB -0.980 38.070 39.000 0.084 0.000 1.112 462 F HN -0.273 nan 8.300 nan 0.000 0.584 463 S N -1.606 114.213 115.700 0.198 0.000 2.593 463 S HA -0.020 4.202 4.470 -0.413 0.000 0.217 463 S C 0.331 174.976 174.600 0.075 0.000 0.966 463 S CA -0.010 58.262 58.200 0.121 0.000 0.914 463 S CB -0.181 63.074 63.200 0.092 0.000 0.776 463 S HN 0.285 nan 8.310 nan 0.000 0.523 464 D N 0.674 121.112 120.400 0.063 0.000 2.629 464 D HA 0.254 4.646 4.640 -0.413 0.000 0.250 464 D C -2.476 173.824 176.300 0.000 0.000 1.126 464 D CA -2.109 51.895 54.000 0.007 0.000 0.852 464 D CB 2.381 43.154 40.800 -0.045 0.000 1.335 464 D HN -0.176 nan 8.370 nan 0.000 0.518 465 P HA -0.076 nan 4.420 nan 0.000 0.215 465 P C 1.316 178.598 177.300 -0.029 0.000 1.157 465 P CA 1.237 64.338 63.100 0.001 0.000 0.863 465 P CB 0.316 32.015 31.700 -0.002 0.000 0.787 466 T N 0.011 114.524 114.554 -0.068 0.000 2.674 466 T HA -0.105 3.997 4.350 -0.413 0.000 0.265 466 T C 1.804 176.405 174.700 -0.167 0.000 1.039 466 T CA 1.174 63.211 62.100 -0.106 0.000 1.150 466 T CB -1.025 67.770 68.868 -0.122 0.000 0.864 466 T HN 0.038 nan 8.240 nan 0.000 0.427 467 L N 0.682 121.762 121.223 -0.239 0.000 2.131 467 L HA -0.101 3.991 4.340 -0.413 0.000 0.210 467 L C 2.907 179.663 176.870 -0.190 0.000 1.092 467 L CA 1.077 55.674 54.840 -0.405 0.000 0.759 467 L CB -0.933 40.741 42.059 -0.642 0.000 0.903 467 L HN 0.294 nan 8.230 nan 0.000 0.435 468 T N -1.186 113.342 114.554 -0.043 0.000 2.746 468 T HA -0.160 3.942 4.350 -0.413 0.000 0.267 468 T C 2.158 176.905 174.700 0.078 0.000 1.039 468 T CA 1.643 63.802 62.100 0.099 0.000 1.142 468 T CB -0.076 68.898 68.868 0.177 0.000 0.866 468 T HN 0.262 nan 8.240 nan 0.000 0.444 469 S N 1.278 116.985 115.700 0.012 0.000 2.368 469 S HA 0.046 4.267 4.470 -0.413 0.000 0.225 469 S C 2.040 176.621 174.600 -0.031 0.000 1.030 469 S CA 0.842 59.041 58.200 -0.002 0.000 0.999 469 S CB -0.439 62.749 63.200 -0.019 0.000 0.844 469 S HN 0.366 nan 8.310 nan 0.000 0.459 470 L N 1.118 122.288 121.223 -0.089 0.000 2.083 470 L HA -0.130 3.962 4.340 -0.413 0.000 0.209 470 L C 2.804 179.626 176.870 -0.079 0.000 1.083 470 L CA 1.147 55.913 54.840 -0.125 0.000 0.752 470 L CB -0.770 41.142 42.059 -0.245 0.000 0.899 470 L HN 0.316 nan 8.230 nan 0.000 0.433 471 A N 0.232 123.057 122.820 0.009 0.000 1.883 471 A HA -0.274 3.798 4.320 -0.413 0.000 0.217 471 A C 2.399 180.005 177.584 0.036 0.000 1.186 471 A CA 2.064 54.178 52.037 0.129 0.000 0.624 471 A CB -0.491 18.671 19.000 0.270 0.000 0.822 471 A HN 0.314 nan 8.150 nan 0.000 0.444 472 K N -0.459 119.973 120.400 0.052 0.000 2.044 472 K HA -0.128 3.944 4.320 -0.413 0.000 0.210 472 K C 1.928 178.481 176.600 -0.079 0.000 1.049 472 K CA 1.604 57.899 56.287 0.014 0.000 0.927 472 K CB -0.333 32.194 32.500 0.045 0.000 0.713 472 K HN 0.494 nan 8.250 nan 0.000 0.443 473 L N 0.262 121.432 121.223 -0.089 0.000 2.046 473 L HA -0.219 3.873 4.340 -0.413 0.000 0.208 473 L C 2.601 179.303 176.870 -0.280 0.000 1.077 473 L CA 1.350 56.119 54.840 -0.119 0.000 0.747 473 L CB -0.287 41.740 42.059 -0.053 0.000 0.896 473 L HN 0.337 nan 8.230 nan 0.000 0.432 474 M N -0.524 118.825 119.600 -0.417 0.000 2.108 474 M HA -0.275 3.956 4.480 -0.413 0.000 0.261 474 M C 2.371 177.890 176.300 -1.301 0.000 1.066 474 M CA 1.778 56.492 55.300 -0.976 0.000 1.107 474 M CB -0.389 31.596 32.600 -1.024 0.000 1.356 474 M HN 0.119 nan 8.290 nan 0.000 0.406 475 K N 0.789 120.768 120.400 -0.701 0.000 2.097 475 K HA -0.181 3.891 4.320 -0.413 0.000 0.206 475 K C 1.321 177.534 176.600 -0.645 0.000 1.049 475 K CA 1.504 57.519 56.287 -0.453 0.000 0.933 475 K CB 0.005 32.402 32.500 -0.172 0.000 0.717 475 K HN 0.407 nan 8.250 nan 0.000 0.442 476 E N -0.483 119.387 120.200 -0.551 0.000 2.511 476 E HA -0.067 4.035 4.350 -0.413 0.000 0.196 476 E C 1.352 177.771 176.600 -0.302 0.000 1.066 476 E CA 0.144 56.231 56.400 -0.522 0.000 0.871 476 E CB 0.166 29.796 29.700 -0.117 0.000 0.863 476 E HN 0.359 nan 8.360 nan 0.000 0.520 477 C N -0.193 118.886 119.300 -0.369 0.000 2.673 477 C HA 0.065 4.277 4.460 -0.413 0.000 0.264 477 C C 1.057 176.114 174.990 0.112 0.000 1.304 477 C CA -0.439 58.491 59.018 -0.148 0.000 1.727 477 C CB -0.585 27.021 27.740 -0.224 0.000 1.932 477 C HN 0.588 nan 8.230 nan 0.000 0.563 478 W N -0.924 120.315 121.300 -0.101 0.000 3.005 478 W HA 0.386 4.793 4.660 -0.421 0.000 0.374 478 W C 0.115 176.793 176.519 0.264 0.000 1.076 478 W CA -1.357 56.020 57.345 0.052 0.000 1.794 478 W CB -1.237 28.104 29.460 -0.200 0.000 1.113 478 W HN 0.213 nan 8.180 nan 0.000 0.584 479 Y N 1.739 122.291 120.300 0.418 0.000 2.805 479 Y HA -0.160 4.144 4.550 -0.410 0.000 0.337 479 Y C 2.176 178.242 175.900 0.277 0.000 1.252 479 Y CA 0.669 58.941 58.100 0.287 0.000 1.515 479 Y CB 0.236 38.805 38.460 0.182 0.000 1.305 479 Y HN 0.094 nan 8.280 nan 0.000 0.600 480 Q N 1.832 121.850 119.800 0.362 0.000 2.061 480 Q HA -0.257 3.835 4.340 -0.413 0.000 0.204 480 Q C 0.515 176.588 176.000 0.121 0.000 0.984 480 Q CA 1.297 57.206 55.803 0.176 0.000 0.846 480 Q CB -0.058 28.744 28.738 0.105 0.000 0.902 480 Q HN 0.669 nan 8.270 nan 0.000 0.421 481 N N 0.988 119.766 118.700 0.129 0.000 2.406 481 N HA 0.018 4.510 4.740 -0.413 0.000 0.265 481 N C -2.158 173.414 175.510 0.104 0.000 1.203 481 N CA -1.460 51.630 53.050 0.067 0.000 0.945 481 N CB 1.228 39.721 38.487 0.009 0.000 1.165 481 N HN 0.055 nan 8.380 nan 0.000 0.485 482 P HA -0.068 nan 4.420 nan 0.000 0.218 482 P C 0.817 178.163 177.300 0.077 0.000 1.148 482 P CA 1.064 64.212 63.100 0.081 0.000 0.822 482 P CB 0.272 31.976 31.700 0.006 0.000 0.784 483 S N -0.710 115.011 115.700 0.036 0.000 2.481 483 S HA 0.014 4.236 4.470 -0.413 0.000 0.231 483 S C 1.898 176.521 174.600 0.037 0.000 0.996 483 S CA 0.934 59.147 58.200 0.022 0.000 0.942 483 S CB -0.689 62.508 63.200 -0.004 0.000 0.768 483 S HN 0.163 nan 8.310 nan 0.000 0.520 484 A N 1.325 124.175 122.820 0.049 0.000 2.167 484 A HA 0.126 4.198 4.320 -0.413 0.000 0.214 484 A C 1.090 178.819 177.584 0.242 0.000 1.151 484 A CA 0.146 52.194 52.037 0.018 0.000 0.735 484 A CB -0.054 18.796 19.000 -0.250 0.000 0.802 484 A HN 0.342 nan 8.150 nan 0.000 0.467 485 R N -0.290 120.387 120.500 0.295 0.000 2.694 485 R HA 0.365 4.457 4.340 -0.413 0.000 0.268 485 R C -0.353 176.052 176.300 0.176 0.000 1.061 485 R CA -0.341 55.937 56.100 0.295 0.000 1.133 485 R CB 0.322 30.771 30.300 0.248 0.000 1.020 485 R HN 0.335 nan 8.270 nan 0.000 0.475 486 L N 1.184 122.488 121.223 0.134 0.000 2.473 486 L HA 0.078 4.170 4.340 -0.413 0.000 0.268 486 L C 1.110 178.010 176.870 0.051 0.000 1.215 486 L CA 0.015 54.900 54.840 0.074 0.000 0.823 486 L CB 0.413 42.493 42.059 0.035 0.000 1.099 486 L HN 0.760 nan 8.230 nan 0.000 0.483 487 T N -1.475 113.096 114.554 0.028 0.000 2.902 487 T HA 0.426 4.528 4.350 -0.413 0.000 0.280 487 T C 0.993 175.672 174.700 -0.036 0.000 0.992 487 T CA -0.258 61.856 62.100 0.024 0.000 1.015 487 T CB 1.682 70.569 68.868 0.031 0.000 1.044 487 T HN 0.633 nan 8.240 nan 0.000 0.520 488 A N 0.951 123.746 122.820 -0.042 0.000 1.883 488 A HA -0.005 4.067 4.320 -0.413 0.000 0.217 488 A C 2.141 179.635 177.584 -0.150 0.000 1.186 488 A CA 1.425 53.345 52.037 -0.196 0.000 0.624 488 A CB -1.069 17.773 19.000 -0.264 0.000 0.822 488 A HN 0.766 nan 8.150 nan 0.000 0.444 489 L N -0.456 120.730 121.223 -0.062 0.000 2.083 489 L HA -0.121 3.971 4.340 -0.413 0.000 0.209 489 L C 2.425 179.274 176.870 -0.035 0.000 1.083 489 L CA 2.278 57.095 54.840 -0.038 0.000 0.752 489 L CB -0.624 41.436 42.059 0.001 0.000 0.899 489 L HN 0.426 nan 8.230 nan 0.000 0.433 490 R N -0.142 120.341 120.500 -0.028 0.000 2.096 490 R HA -0.100 3.992 4.340 -0.413 0.000 0.235 490 R C 2.120 178.400 176.300 -0.035 0.000 1.127 490 R CA 1.786 57.875 56.100 -0.018 0.000 0.968 490 R CB -0.711 29.589 30.300 -0.000 0.000 0.861 490 R HN 0.469 nan 8.270 nan 0.000 0.440 491 I N 0.401 120.925 120.570 -0.076 0.000 2.202 491 I HA -0.255 3.667 4.170 -0.413 0.000 0.242 491 I C 2.440 178.517 176.117 -0.067 0.000 1.091 491 I CA 1.472 62.719 61.300 -0.088 0.000 1.368 491 I CB -0.325 37.545 38.000 -0.218 0.000 1.058 491 I HN 0.214 nan 8.210 nan 0.000 0.410 492 K N 1.356 121.702 120.400 -0.090 0.000 2.044 492 K HA -0.246 3.826 4.320 -0.413 0.000 0.210 492 K C 2.118 178.705 176.600 -0.021 0.000 1.049 492 K CA 1.709 57.965 56.287 -0.051 0.000 0.927 492 K CB 0.011 32.480 32.500 -0.052 0.000 0.713 492 K HN 0.200 nan 8.250 nan 0.000 0.443 493 K N -0.462 119.928 120.400 -0.017 0.000 2.057 493 K HA -0.096 3.976 4.320 -0.413 0.000 0.207 493 K C 2.100 178.698 176.600 -0.003 0.000 1.049 493 K CA 1.912 58.196 56.287 -0.005 0.000 0.931 493 K CB -0.139 32.360 32.500 -0.001 0.000 0.714 493 K HN 0.217 nan 8.250 nan 0.000 0.440 494 T N 1.976 116.527 114.554 -0.004 0.000 2.746 494 T HA -0.102 4.000 4.350 -0.413 0.000 0.267 494 T C 1.873 176.572 174.700 -0.001 0.000 1.039 494 T CA 1.033 63.133 62.100 -0.000 0.000 1.142 494 T CB -0.173 68.695 68.868 0.001 0.000 0.866 494 T HN 0.104 nan 8.240 nan 0.000 0.444 495 L N 0.752 121.975 121.223 0.000 0.000 2.093 495 L HA -0.083 4.009 4.340 -0.413 0.000 0.208 495 L C 2.870 179.738 176.870 -0.003 0.000 1.085 495 L CA 1.105 55.946 54.840 0.002 0.000 0.755 495 L CB -0.936 41.132 42.059 0.015 0.000 0.904 495 L HN 0.283 nan 8.230 nan 0.000 0.435 496 T N -0.908 113.645 114.554 -0.002 0.000 2.915 496 T HA -0.206 3.896 4.350 -0.413 0.000 0.269 496 T C 1.893 176.591 174.700 -0.003 0.000 1.071 496 T CA 1.124 63.223 62.100 -0.002 0.000 1.132 496 T CB -0.038 68.830 68.868 0.000 0.000 0.878 496 T HN 0.232 nan 8.240 nan 0.000 0.479 497 K N 1.199 121.597 120.400 -0.002 0.000 2.103 497 K HA 0.038 4.109 4.320 -0.413 0.000 0.204 497 K C 2.094 178.691 176.600 -0.005 0.000 1.052 497 K CA 0.948 57.234 56.287 -0.002 0.000 0.945 497 K CB -0.131 32.369 32.500 0.001 0.000 0.722 497 K HN 0.547 nan 8.250 nan 0.000 0.443 498 I N -0.808 119.757 120.570 -0.009 0.000 3.860 498 I HA 0.098 4.020 4.170 -0.413 0.000 0.319 498 I C -0.141 175.963 176.117 -0.021 0.000 1.279 498 I CA -0.529 60.762 61.300 -0.015 0.000 1.220 498 I CB -0.210 37.778 38.000 -0.020 0.000 1.027 498 I HN -0.029 nan 8.210 nan 0.000 0.428 499 D N 0.000 120.389 120.400 -0.019 0.000 6.856 499 D HA 0.000 4.392 4.640 -0.413 0.000 0.175 499 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 499 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 499 D HN 0.000 nan 8.370 nan 0.000 0.683