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 1ypt_1_A DATA FIRST_RESID 191 DATA SEQUENCE PEARAELSSR LTTLRNTLAP ATNDPRYLQA CGGEKLNRFR DIQCRRQTAV DATA SEQUENCE RADLNANYIQ VGNTRTIACQ YPLQSQLESH FRMLAENRTP VLAVLASSSE DATA SEQUENCE IANQRFGMPD YFRQSGTYGS ITVESKMTQQ VGLGDGIMAD MYTLTIREAG DATA SEQUENCE QKTISVPVVH VGNWPDQTAV SSEVTKALAS LVDQTAETKR NMYESKGSSA DATA SEQUENCE VADDSKLRPV IHCRAGVGRT AQLIGAMCMN DSRNSQLSVE DMVSQMRVQR DATA SEQUENCE NGIMVQKDEQ LDVLIKLAEG QGRPLLNS 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 191 P HA 0.000 nan 4.420 nan 0.000 0.216 191 P C 0.000 177.301 177.300 0.002 0.000 1.155 191 P CA 0.000 63.101 63.100 0.002 0.000 0.800 191 P CB 0.000 31.701 31.700 0.002 0.000 0.726 192 E N 1.109 121.310 120.200 0.002 0.000 2.012 192 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 192 E C 1.953 178.554 176.600 0.002 0.000 1.007 192 E CA 1.915 58.316 56.400 0.002 0.000 0.816 192 E CB -0.936 28.765 29.700 0.002 0.000 0.762 192 E HN 0.390 nan 8.360 nan 0.000 0.451 193 A N 1.043 123.865 122.820 0.003 0.000 2.019 193 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 193 A C 1.990 179.576 177.584 0.004 0.000 1.164 193 A CA 1.487 53.526 52.037 0.003 0.000 0.644 193 A CB -0.392 18.610 19.000 0.003 0.000 0.805 193 A HN 0.078 nan 8.150 nan 0.000 0.449 194 R N -0.523 119.979 120.500 0.004 0.000 2.062 194 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 194 R C 2.530 178.832 176.300 0.004 0.000 1.128 194 R CA 1.197 57.299 56.100 0.004 0.000 0.960 194 R CB -0.675 29.627 30.300 0.004 0.000 0.855 194 R HN 0.466 nan 8.270 nan 0.000 0.432 195 A N 1.623 124.445 122.820 0.003 0.000 1.940 195 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 195 A C 2.113 179.698 177.584 0.002 0.000 1.176 195 A CA 1.845 53.883 52.037 0.002 0.000 0.631 195 A CB -0.375 18.627 19.000 0.002 0.000 0.814 195 A HN 0.296 nan 8.150 nan 0.000 0.446 196 E N -0.219 119.982 120.200 0.003 0.000 2.072 196 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 196 E C 1.800 178.402 176.600 0.004 0.000 0.985 196 E CA 1.275 57.677 56.400 0.003 0.000 0.801 196 E CB -0.460 29.242 29.700 0.003 0.000 0.750 196 E HN 0.421 nan 8.360 nan 0.000 0.452 197 L N 0.368 121.594 121.223 0.004 0.000 2.013 197 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 197 L C 2.172 179.045 176.870 0.005 0.000 1.073 197 L CA 2.354 57.197 54.840 0.005 0.000 0.753 197 L CB -0.975 41.087 42.059 0.006 0.000 0.890 197 L HN 0.069 nan 8.230 nan 0.000 0.432 198 S N -0.764 114.938 115.700 0.004 0.000 2.399 198 S HA -0.155 4.314 4.470 -0.000 0.000 0.231 198 S C 1.942 176.544 174.600 0.002 0.000 1.022 198 S CA 1.344 59.546 58.200 0.003 0.000 0.983 198 S CB -0.376 62.825 63.200 0.002 0.000 0.803 198 S HN 0.611 nan 8.310 nan 0.000 0.480 199 S N 1.437 117.138 115.700 0.003 0.000 2.371 199 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 199 S C 1.943 176.545 174.600 0.003 0.000 1.029 199 S CA 0.701 58.903 58.200 0.002 0.000 0.978 199 S CB -0.137 63.065 63.200 0.002 0.000 0.833 199 S HN 0.456 nan 8.310 nan 0.000 0.466 200 R N 0.901 121.403 120.500 0.004 0.000 2.081 200 R HA 0.041 4.380 4.340 -0.000 0.000 0.235 200 R C 2.202 178.506 176.300 0.006 0.000 1.131 200 R CA 1.090 57.194 56.100 0.005 0.000 0.960 200 R CB -0.596 29.707 30.300 0.005 0.000 0.856 200 R HN 0.347 nan 8.270 nan 0.000 0.436 201 L N -0.020 121.206 121.223 0.006 0.000 2.141 201 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 201 L C 2.285 179.158 176.870 0.006 0.000 1.094 201 L CA 1.197 56.041 54.840 0.007 0.000 0.763 201 L CB -0.604 41.459 42.059 0.006 0.000 0.908 201 L HN 0.206 nan 8.230 nan 0.000 0.437 202 T N -1.223 113.333 114.554 0.003 0.000 2.821 202 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 202 T C 1.938 176.640 174.700 0.003 0.000 1.046 202 T CA 1.819 63.920 62.100 0.001 0.000 1.139 202 T CB -0.206 68.662 68.868 -0.001 0.000 0.871 202 T HN 0.332 nan 8.240 nan 0.000 0.454 203 T N 2.365 116.921 114.554 0.005 0.000 2.708 203 T HA -0.029 4.320 4.350 -0.000 0.000 0.266 203 T C 1.904 176.611 174.700 0.010 0.000 1.037 203 T CA 0.893 62.997 62.100 0.006 0.000 1.146 203 T CB -0.470 68.401 68.868 0.006 0.000 0.865 203 T HN 0.140 nan 8.240 nan 0.000 0.435 204 L N 1.568 122.798 121.223 0.012 0.000 2.012 204 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 204 L C 2.549 179.432 176.870 0.023 0.000 1.073 204 L CA 1.791 56.641 54.840 0.017 0.000 0.748 204 L CB -0.547 41.522 42.059 0.016 0.000 0.891 204 L HN 0.060 nan 8.230 nan 0.000 0.431 205 R N -0.318 120.193 120.500 0.017 0.000 2.094 205 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 205 R C 2.059 178.368 176.300 0.015 0.000 1.137 205 R CA 2.046 58.156 56.100 0.016 0.000 0.943 205 R CB -0.544 29.759 30.300 0.005 0.000 0.850 205 R HN 0.531 nan 8.270 nan 0.000 0.433 206 N N -0.082 118.624 118.700 0.009 0.000 2.104 206 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 206 N C 1.706 177.227 175.510 0.017 0.000 1.024 206 N CA 2.040 55.094 53.050 0.008 0.000 0.853 206 N CB -0.659 37.831 38.487 0.005 0.000 1.008 206 N HN 0.306 nan 8.380 nan 0.000 0.424 207 T N 1.709 116.277 114.554 0.024 0.000 2.746 207 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 207 T C 1.978 176.711 174.700 0.055 0.000 1.039 207 T CA 0.703 62.823 62.100 0.032 0.000 1.142 207 T CB -0.122 68.762 68.868 0.028 0.000 0.866 207 T HN 0.184 nan 8.240 nan 0.000 0.444 208 L N 0.677 121.941 121.223 0.068 0.000 2.554 208 L HA 0.285 4.625 4.340 -0.000 0.000 0.226 208 L C 1.403 178.354 176.870 0.134 0.000 1.137 208 L CA -0.568 54.349 54.840 0.129 0.000 0.863 208 L CB -0.611 41.527 42.059 0.132 0.000 0.985 208 L HN 0.144 nan 8.230 nan 0.000 0.451 209 A N 1.566 124.412 122.820 0.042 0.000 2.598 209 A HA 0.110 4.430 4.320 -0.000 0.000 0.239 209 A C -2.114 175.439 177.584 -0.051 0.000 1.032 209 A CA -0.649 51.371 52.037 -0.028 0.000 0.760 209 A CB -0.716 18.270 19.000 -0.022 0.000 0.946 209 A HN 0.013 nan 8.150 nan 0.000 0.512 210 P HA 0.402 nan 4.420 nan 0.000 0.276 210 P C -0.091 177.162 177.300 -0.079 0.000 1.253 210 P CA 0.184 63.137 63.100 -0.244 0.000 0.766 210 P CB 0.965 32.351 31.700 -0.522 0.000 0.845 211 A N 3.511 126.333 122.820 0.004 0.000 2.259 211 A HA 0.437 4.757 4.320 -0.000 0.000 0.278 211 A C 0.255 177.844 177.584 0.008 0.000 1.107 211 A CA -0.246 51.797 52.037 0.011 0.000 0.828 211 A CB -0.335 18.685 19.000 0.034 0.000 1.111 211 A HN 0.460 nan 8.150 nan 0.000 0.498 212 T N 1.969 116.527 114.554 0.006 0.000 2.829 212 T HA 0.200 4.550 4.350 -0.000 0.000 0.293 212 T C 0.681 175.393 174.700 0.020 0.000 0.970 212 T CA 1.307 63.411 62.100 0.006 0.000 1.168 212 T CB -0.479 68.391 68.868 0.004 0.000 0.911 212 T HN 0.995 nan 8.240 nan 0.000 0.535 213 N N 2.846 121.561 118.700 0.024 0.000 2.696 213 N HA -0.199 4.541 4.740 -0.000 0.000 0.256 213 N C -0.838 174.704 175.510 0.053 0.000 1.031 213 N CA 0.313 53.383 53.050 0.035 0.000 0.730 213 N CB -0.707 37.793 38.487 0.022 0.000 0.894 213 N HN 0.615 nan 8.380 nan 0.000 0.544 214 D N 0.504 120.956 120.400 0.086 0.000 2.383 214 D HA 0.116 4.755 4.640 -0.000 0.000 0.252 214 D C -1.173 175.199 176.300 0.119 0.000 1.166 214 D CA -1.769 52.308 54.000 0.128 0.000 0.879 214 D CB 1.022 41.960 40.800 0.229 0.000 1.164 214 D HN 0.300 nan 8.370 nan 0.000 0.462 215 P HA -0.068 nan 4.420 nan 0.000 0.231 215 P C 0.711 177.997 177.300 -0.024 0.000 1.158 215 P CA 0.590 63.703 63.100 0.022 0.000 0.763 215 P CB 0.389 32.096 31.700 0.011 0.000 0.805 216 R N -2.047 118.422 120.500 -0.052 0.000 2.254 216 R HA 0.134 4.474 4.340 -0.000 0.000 0.195 216 R C 0.267 176.272 176.300 -0.492 0.000 0.957 216 R CA 0.357 56.294 56.100 -0.272 0.000 1.024 216 R CB -0.001 30.075 30.300 -0.373 0.000 0.952 216 R HN 0.244 nan 8.270 nan 0.000 0.484 217 Y N 0.080 120.380 120.300 -0.001 0.000 2.429 217 Y HA 0.271 4.822 4.550 0.001 0.000 0.342 217 Y C -0.165 175.732 175.900 -0.005 0.000 1.004 217 Y CA -1.431 56.668 58.100 -0.003 0.000 1.075 217 Y CB 1.295 39.754 38.460 -0.002 0.000 1.214 217 Y HN -0.149 nan 8.280 nan 0.000 0.455 218 L N 4.060 125.358 121.223 0.124 0.000 2.455 218 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 218 L C -0.529 176.382 176.870 0.069 0.000 1.174 218 L CA 0.264 55.142 54.840 0.064 0.000 0.869 218 L CB 0.130 42.212 42.059 0.038 0.000 1.130 218 L HN 0.533 nan 8.230 nan 0.000 0.474 219 Q N 3.831 123.657 119.800 0.043 0.000 2.257 219 Q HA 0.515 4.855 4.340 -0.000 0.000 0.262 219 Q C -0.493 175.515 176.000 0.014 0.000 0.997 219 Q CA -0.682 55.140 55.803 0.032 0.000 0.873 219 Q CB 1.716 30.472 28.738 0.030 0.000 1.312 219 Q HN 0.747 nan 8.270 nan 0.000 0.450 220 A N 1.254 124.077 122.820 0.005 0.000 2.475 220 A HA 0.183 4.503 4.320 -0.000 0.000 0.293 220 A C -0.039 177.544 177.584 -0.003 0.000 1.252 220 A CA -0.351 51.684 52.037 -0.004 0.000 0.920 220 A CB -0.563 18.431 19.000 -0.010 0.000 1.125 220 A HN 0.679 nan 8.150 nan 0.000 0.528 221 C N 2.800 122.098 119.300 -0.003 0.000 2.345 221 C HA 0.556 5.016 4.460 -0.000 0.000 0.349 221 C C 1.428 176.416 174.990 -0.004 0.000 1.130 221 C CA 0.807 59.824 59.018 -0.002 0.000 1.574 221 C CB -1.316 26.423 27.740 -0.002 0.000 2.108 221 C HN 1.515 nan 8.230 nan 0.000 0.516 222 G N 2.257 111.055 108.800 -0.004 0.000 2.189 222 G HA2 0.230 4.190 3.960 -0.000 0.000 0.113 222 G HA3 0.230 4.190 3.960 -0.000 0.000 0.113 222 G C 0.714 175.610 174.900 -0.006 0.000 1.038 222 G CA 0.059 45.157 45.100 -0.004 0.000 0.704 222 G HN 1.770 nan 8.290 nan 0.000 0.490 223 G N -1.013 107.783 108.800 -0.007 0.000 2.200 223 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 223 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 223 G C 0.226 175.118 174.900 -0.012 0.000 0.993 223 G CA 1.164 46.259 45.100 -0.009 0.000 0.701 223 G HN 0.844 nan 8.290 nan 0.000 0.524 224 E N 0.037 120.228 120.200 -0.014 0.000 2.277 224 E HA 0.343 4.693 4.350 -0.000 0.000 0.274 224 E C 0.336 176.920 176.600 -0.026 0.000 1.022 224 E CA -0.662 55.726 56.400 -0.020 0.000 0.853 224 E CB 1.273 30.961 29.700 -0.020 0.000 1.086 224 E HN 0.366 nan 8.360 nan 0.000 0.397 225 K N 2.343 122.723 120.400 -0.034 0.000 2.297 225 K HA 0.077 4.397 4.320 -0.000 0.000 0.286 225 K C 0.647 177.216 176.600 -0.052 0.000 1.053 225 K CA -0.141 56.120 56.287 -0.044 0.000 0.940 225 K CB 0.524 32.992 32.500 -0.054 0.000 1.019 225 K HN 0.271 nan 8.250 nan 0.000 0.475 226 L N 4.195 125.389 121.223 -0.048 0.000 2.349 226 L HA 0.235 4.575 4.340 -0.000 0.000 0.200 226 L C -0.396 176.438 176.870 -0.059 0.000 1.064 226 L CA 0.848 55.659 54.840 -0.049 0.000 0.821 226 L CB 0.205 42.246 42.059 -0.030 0.000 1.027 226 L HN 0.550 nan 8.230 nan 0.000 0.476 227 N N 0.318 118.985 118.700 -0.055 0.000 2.419 227 N HA 0.215 4.955 4.740 -0.000 0.000 0.277 227 N C 0.369 175.814 175.510 -0.109 0.000 1.006 227 N CA -0.202 52.815 53.050 -0.055 0.000 0.923 227 N CB 1.680 40.156 38.487 -0.020 0.000 1.140 227 N HN 0.129 nan 8.380 nan 0.000 0.488 228 R N 1.489 121.887 120.500 -0.170 0.000 2.096 228 R HA 0.039 4.379 4.340 -0.000 0.000 0.235 228 R C -0.412 175.505 176.300 -0.639 0.000 1.127 228 R CA 1.287 57.156 56.100 -0.386 0.000 0.968 228 R CB 0.159 30.211 30.300 -0.414 0.000 0.861 228 R HN 0.368 nan 8.270 nan 0.000 0.440 229 F N -0.268 119.651 119.950 -0.051 0.000 2.493 229 F HA 0.429 4.955 4.527 -0.000 0.000 0.329 229 F C 0.998 176.764 175.800 -0.055 0.000 1.126 229 F CA -1.036 56.932 58.000 -0.054 0.000 0.937 229 F CB 1.650 40.613 39.000 -0.062 0.000 1.146 229 F HN -0.235 nan 8.300 nan 0.000 0.442 230 R N 0.989 121.560 120.500 0.118 0.000 2.139 230 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 230 R C 1.105 177.413 176.300 0.013 0.000 1.145 230 R CA 1.925 58.049 56.100 0.039 0.000 0.976 230 R CB -0.189 30.126 30.300 0.025 0.000 0.866 230 R HN 0.720 nan 8.270 nan 0.000 0.449 231 D N -0.390 120.027 120.400 0.028 0.000 2.349 231 D HA -0.020 4.620 4.640 -0.000 0.000 0.214 231 D C 0.219 176.485 176.300 -0.057 0.000 1.063 231 D CA 0.154 54.132 54.000 -0.038 0.000 0.847 231 D CB 0.361 41.135 40.800 -0.044 0.000 0.933 231 D HN 0.019 nan 8.370 nan 0.000 0.513 232 I N 2.144 122.717 120.570 0.006 0.000 2.412 232 I HA 0.273 4.443 4.170 -0.000 0.000 0.279 232 I C 0.203 176.324 176.117 0.006 0.000 1.063 232 I CA -0.446 60.858 61.300 0.008 0.000 1.193 232 I CB 0.551 38.600 38.000 0.080 0.000 1.370 232 I HN -0.123 nan 8.210 nan 0.000 0.479 233 Q N 2.682 122.451 119.800 -0.051 0.000 2.252 233 Q HA 0.482 4.822 4.340 -0.000 0.000 0.256 233 Q C -0.661 175.426 176.000 0.145 0.000 1.020 233 Q CA -0.559 55.238 55.803 -0.010 0.000 0.913 233 Q CB 2.959 31.586 28.738 -0.184 0.000 1.286 233 Q HN 0.626 nan 8.270 nan 0.000 0.480 234 C N 1.461 120.901 119.300 0.234 0.000 2.281 234 C HA 0.450 4.910 4.460 -0.000 0.000 0.323 234 C C -0.240 174.870 174.990 0.200 0.000 1.270 234 C CA -0.532 58.594 59.018 0.179 0.000 1.559 234 C CB -0.080 27.705 27.740 0.075 0.000 2.239 234 C HN 0.698 nan 8.230 nan 0.000 0.488 235 R N 4.166 124.716 120.500 0.085 0.000 2.473 235 R HA 0.070 4.410 4.340 -0.000 0.000 0.315 235 R C 1.693 177.930 176.300 -0.104 0.000 0.972 235 R CA 0.565 56.563 56.100 -0.169 0.000 1.047 235 R CB -0.011 30.209 30.300 -0.134 0.000 0.932 235 R HN 0.855 nan 8.270 nan 0.000 0.411 236 R N 3.025 123.436 120.500 -0.149 0.000 2.083 236 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 236 R C 1.433 177.703 176.300 -0.049 0.000 1.137 236 R CA 2.063 58.120 56.100 -0.073 0.000 0.951 236 R CB -0.063 30.191 30.300 -0.077 0.000 0.851 236 R HN 0.785 nan 8.270 nan 0.000 0.434 237 Q N -0.198 119.562 119.800 -0.068 0.000 2.135 237 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 237 Q C 0.953 176.960 176.000 0.012 0.000 0.981 237 Q CA 2.097 57.880 55.803 -0.033 0.000 0.856 237 Q CB 0.095 28.802 28.738 -0.051 0.000 0.902 237 Q HN 0.451 nan 8.270 nan 0.000 0.425 238 T N -2.710 111.856 114.554 0.020 0.000 3.134 238 T HA 0.541 4.891 4.350 -0.000 0.000 0.260 238 T C 0.271 175.018 174.700 0.079 0.000 1.027 238 T CA 0.099 62.258 62.100 0.098 0.000 0.913 238 T CB 0.550 69.468 68.868 0.082 0.000 1.046 238 T HN 0.288 nan 8.240 nan 0.000 0.553 239 A N 0.988 123.817 122.820 0.014 0.000 2.498 239 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 239 A C 1.440 178.963 177.584 -0.102 0.000 1.068 239 A CA -0.388 51.617 52.037 -0.053 0.000 0.766 239 A CB 0.256 19.237 19.000 -0.031 0.000 1.003 239 A HN 0.235 nan 8.150 nan 0.000 0.497 240 V N 2.789 122.542 119.914 -0.269 0.000 2.500 240 V HA 0.050 4.170 4.120 -0.000 0.000 0.243 240 V C 1.192 177.207 176.094 -0.131 0.000 1.039 240 V CA 1.504 63.578 62.300 -0.378 0.000 1.053 240 V CB -0.612 30.869 31.823 -0.570 0.000 0.695 240 V HN 0.835 nan 8.190 nan 0.000 0.463 241 R N -1.666 118.768 120.500 -0.110 0.000 2.771 241 R HA 0.631 4.971 4.340 -0.000 0.000 0.274 241 R C 0.674 176.946 176.300 -0.046 0.000 0.987 241 R CA 0.084 56.148 56.100 -0.060 0.000 0.908 241 R CB 1.688 31.949 30.300 -0.066 0.000 1.213 241 R HN 0.097 nan 8.270 nan 0.000 0.468 242 A N 0.952 123.756 122.820 -0.027 0.000 2.067 242 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 242 A C 0.900 178.470 177.584 -0.024 0.000 1.158 242 A CA 1.805 53.830 52.037 -0.020 0.000 0.661 242 A CB -0.293 18.700 19.000 -0.011 0.000 0.801 242 A HN 0.793 nan 8.150 nan 0.000 0.452 243 D N -1.423 118.959 120.400 -0.031 0.000 2.402 243 D HA 0.281 4.921 4.640 -0.000 0.000 0.216 243 D C 0.115 176.384 176.300 -0.052 0.000 1.128 243 D CA -0.065 53.913 54.000 -0.036 0.000 0.833 243 D CB -0.217 40.565 40.800 -0.030 0.000 0.971 243 D HN 0.358 nan 8.370 nan 0.000 0.503 244 L N 0.088 121.275 121.223 -0.060 0.000 2.341 244 L HA 0.379 4.719 4.340 -0.000 0.000 0.267 244 L C -0.150 176.680 176.870 -0.068 0.000 1.009 244 L CA -1.048 53.747 54.840 -0.075 0.000 0.819 244 L CB 2.064 44.070 42.059 -0.087 0.000 1.323 244 L HN -0.111 nan 8.230 nan 0.000 0.425 245 N N 2.203 120.861 118.700 -0.069 0.000 2.678 245 N HA 0.588 5.328 4.740 -0.000 0.000 0.231 245 N C -1.407 174.066 175.510 -0.061 0.000 1.038 245 N CA 0.010 53.031 53.050 -0.047 0.000 0.932 245 N CB 1.050 39.515 38.487 -0.036 0.000 1.176 245 N HN 0.740 nan 8.380 nan 0.000 0.511 246 A N 3.044 125.818 122.820 -0.076 0.000 2.566 246 A HA 0.617 4.937 4.320 -0.000 0.000 0.297 246 A C -1.357 176.140 177.584 -0.146 0.000 1.059 246 A CA -0.851 51.120 52.037 -0.110 0.000 0.691 246 A CB 1.057 19.965 19.000 -0.154 0.000 1.282 246 A HN 0.630 nan 8.150 nan 0.000 0.401 247 N N -0.297 118.315 118.700 -0.145 0.000 2.242 247 N HA 0.582 5.322 4.740 -0.000 0.000 0.292 247 N C -1.737 173.678 175.510 -0.159 0.000 1.125 247 N CA -0.417 52.551 53.050 -0.137 0.000 0.783 247 N CB 1.220 39.688 38.487 -0.032 0.000 1.558 247 N HN 0.550 nan 8.380 nan 0.000 0.472 248 Y N 1.196 121.485 120.300 -0.018 0.000 2.402 248 Y HA 0.381 4.931 4.550 -0.000 0.000 0.333 248 Y C 0.232 176.123 175.900 -0.015 0.000 1.076 248 Y CA 0.019 58.107 58.100 -0.020 0.000 1.299 248 Y CB 0.320 38.766 38.460 -0.024 0.000 1.197 248 Y HN 0.231 nan 8.280 nan 0.000 0.517 249 I N 3.169 123.830 120.570 0.152 0.000 2.646 249 I HA 0.404 4.574 4.170 -0.000 0.000 0.299 249 I C -0.728 175.430 176.117 0.069 0.000 1.036 249 I CA -1.007 60.344 61.300 0.086 0.000 1.074 249 I CB 2.343 40.374 38.000 0.052 0.000 1.258 249 I HN 0.455 nan 8.210 nan 0.000 0.430 250 Q N 4.531 124.356 119.800 0.042 0.000 2.269 250 Q HA 0.507 4.847 4.340 -0.000 0.000 0.263 250 Q C -2.141 173.870 176.000 0.017 0.000 0.983 250 Q CA -0.453 55.364 55.803 0.024 0.000 0.777 250 Q CB 2.618 31.361 28.738 0.007 0.000 1.273 250 Q HN 0.489 nan 8.270 nan 0.000 0.440 251 V N 4.487 124.410 119.914 0.016 0.000 2.349 251 V HA 0.608 4.728 4.120 -0.000 0.000 0.284 251 V C 0.857 176.956 176.094 0.010 0.000 1.014 251 V CA 0.503 62.811 62.300 0.013 0.000 0.826 251 V CB 0.673 32.506 31.823 0.016 0.000 1.009 251 V HN 1.094 nan 8.190 nan 0.000 0.431 252 G N 5.177 113.981 108.800 0.006 0.000 2.602 252 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.310 252 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.310 252 G C 0.976 175.877 174.900 0.002 0.000 1.183 252 G CA 0.898 46.001 45.100 0.004 0.000 0.979 252 G HN 0.586 nan 8.290 nan 0.000 0.545 253 N N 1.152 119.854 118.700 0.003 0.000 2.325 253 N HA 0.088 4.828 4.740 -0.000 0.000 0.182 253 N C 0.332 175.845 175.510 0.004 0.000 1.088 253 N CA 1.027 54.078 53.050 0.002 0.000 0.879 253 N CB 0.132 38.621 38.487 0.003 0.000 0.983 253 N HN 0.520 nan 8.380 nan 0.000 0.471 254 T N 1.737 116.296 114.554 0.009 0.000 2.729 254 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 254 T C 0.171 174.881 174.700 0.017 0.000 0.928 254 T CA -0.187 61.921 62.100 0.014 0.000 1.045 254 T CB 1.009 69.887 68.868 0.016 0.000 0.902 254 T HN 0.004 nan 8.240 nan 0.000 0.500 255 R N 2.504 123.015 120.500 0.018 0.000 2.295 255 R HA 0.623 4.962 4.340 -0.000 0.000 0.324 255 R C 0.419 176.744 176.300 0.042 0.000 0.968 255 R CA -0.614 55.503 56.100 0.027 0.000 0.837 255 R CB 1.272 31.580 30.300 0.013 0.000 1.133 255 R HN 0.797 nan 8.270 nan 0.000 0.450 256 T N -0.865 113.725 114.554 0.060 0.000 2.778 256 T HA 0.611 4.960 4.350 -0.000 0.000 0.293 256 T C -0.309 174.435 174.700 0.073 0.000 1.144 256 T CA -0.806 61.326 62.100 0.054 0.000 1.010 256 T CB 1.210 70.098 68.868 0.033 0.000 1.325 256 T HN 0.304 nan 8.240 nan 0.000 0.515 257 I N 0.949 121.538 120.570 0.031 0.000 2.436 257 I HA 0.628 4.797 4.170 -0.000 0.000 0.289 257 I C -0.157 175.946 176.117 -0.022 0.000 1.010 257 I CA -1.096 60.191 61.300 -0.021 0.000 1.098 257 I CB 1.734 39.681 38.000 -0.089 0.000 1.266 257 I HN 0.992 nan 8.210 nan 0.000 0.434 258 A N 5.992 128.798 122.820 -0.023 0.000 2.317 258 A HA 0.834 5.154 4.320 -0.000 0.000 0.327 258 A C -0.464 177.112 177.584 -0.015 0.000 1.178 258 A CA -0.424 51.611 52.037 -0.004 0.000 0.817 258 A CB 0.898 19.901 19.000 0.006 0.000 1.189 258 A HN 0.924 nan 8.150 nan 0.000 0.489 259 C N 1.203 120.509 119.300 0.010 0.000 3.291 259 C HA 0.822 5.282 4.460 -0.000 0.000 0.316 259 C C -0.364 174.620 174.990 -0.011 0.000 1.391 259 C CA -0.832 58.173 59.018 -0.021 0.000 1.394 259 C CB 0.871 28.581 27.740 -0.051 0.000 1.744 259 C HN 1.126 nan 8.230 nan 0.000 0.461 260 Q N 0.439 120.204 119.800 -0.059 0.000 2.316 260 Q HA 0.387 4.727 4.340 -0.000 0.000 0.215 260 Q C -1.077 174.790 176.000 -0.223 0.000 1.020 260 Q CA -0.270 55.505 55.803 -0.046 0.000 0.970 260 Q CB 0.506 29.228 28.738 -0.027 0.000 1.187 260 Q HN 0.769 nan 8.270 nan 0.000 0.546 261 Y N 2.577 122.726 120.300 -0.252 0.000 2.496 261 Y HA 0.184 4.735 4.550 0.001 0.000 0.334 261 Y C -2.086 173.546 175.900 -0.446 0.000 1.080 261 Y CA -2.181 55.670 58.100 -0.416 0.000 1.355 261 Y CB 0.701 39.119 38.460 -0.070 0.000 1.193 261 Y HN 0.521 nan 8.280 nan 0.000 0.523 262 P HA 0.002 nan 4.420 nan 0.000 0.268 262 P C -0.520 176.651 177.300 -0.213 0.000 1.204 262 P CA 0.226 63.020 63.100 -0.510 0.000 0.768 262 P CB 0.996 32.087 31.700 -1.016 0.000 0.842 263 L N 2.765 123.881 121.223 -0.178 0.000 2.473 263 L HA 0.022 4.362 4.340 -0.000 0.000 0.268 263 L C 2.389 179.194 176.870 -0.109 0.000 1.215 263 L CA -0.336 54.434 54.840 -0.115 0.000 0.823 263 L CB -0.144 41.847 42.059 -0.113 0.000 1.099 263 L HN 0.407 nan 8.230 nan 0.000 0.483 264 Q N 0.886 120.654 119.800 -0.053 0.000 2.133 264 Q HA -0.200 4.139 4.340 -0.000 0.000 0.208 264 Q C 2.104 178.093 176.000 -0.019 0.000 0.991 264 Q CA 2.211 58.004 55.803 -0.016 0.000 0.867 264 Q CB -0.209 28.540 28.738 0.019 0.000 0.911 264 Q HN 0.903 nan 8.270 nan 0.000 0.417 265 S N -0.360 115.321 115.700 -0.032 0.000 2.515 265 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 265 S C 1.452 176.026 174.600 -0.044 0.000 0.987 265 S CA 0.569 58.756 58.200 -0.021 0.000 0.936 265 S CB -0.020 63.165 63.200 -0.024 0.000 0.766 265 S HN 0.359 nan 8.310 nan 0.000 0.528 266 Q N 0.173 119.913 119.800 -0.100 0.000 2.319 266 Q HA 0.377 4.716 4.340 -0.000 0.000 0.202 266 Q C 1.558 177.447 176.000 -0.185 0.000 0.896 266 Q CA -0.153 55.571 55.803 -0.132 0.000 0.942 266 Q CB -0.136 28.497 28.738 -0.175 0.000 1.083 266 Q HN 0.494 nan 8.270 nan 0.000 0.510 267 L N 0.723 121.820 121.223 -0.210 0.000 2.042 267 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 267 L C 2.413 179.194 176.870 -0.148 0.000 1.076 267 L CA 1.551 56.177 54.840 -0.356 0.000 0.749 267 L CB -0.304 41.548 42.059 -0.346 0.000 0.893 267 L HN 0.356 nan 8.230 nan 0.000 0.432 268 E N -0.133 120.102 120.200 0.057 0.000 2.072 268 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 268 E C 2.183 178.837 176.600 0.090 0.000 0.985 268 E CA 1.466 57.968 56.400 0.169 0.000 0.801 268 E CB 0.157 29.953 29.700 0.160 0.000 0.750 268 E HN 0.407 nan 8.360 nan 0.000 0.452 269 S N -0.383 115.324 115.700 0.012 0.000 2.383 269 S HA -0.166 4.303 4.470 -0.000 0.000 0.227 269 S C 1.673 176.239 174.600 -0.057 0.000 1.026 269 S CA 1.234 59.424 58.200 -0.016 0.000 0.981 269 S CB -0.431 62.748 63.200 -0.035 0.000 0.818 269 S HN 0.418 nan 8.310 nan 0.000 0.472 270 H N 0.919 119.836 119.070 -0.255 0.000 2.293 270 H HA -0.026 4.531 4.556 0.001 0.000 0.300 270 H C 1.548 176.676 175.328 -0.334 0.000 1.082 270 H CA 1.723 57.527 56.048 -0.405 0.000 1.308 270 H CB -0.389 28.937 29.762 -0.726 0.000 1.375 270 H HN 0.345 nan 8.280 nan 0.000 0.495 271 F N 0.319 120.193 119.950 -0.128 0.000 2.269 271 F HA -0.045 4.481 4.527 -0.002 0.000 0.301 271 F C 2.558 178.312 175.800 -0.077 0.000 1.082 271 F CA 0.934 58.874 58.000 -0.099 0.000 1.360 271 F CB -0.255 38.721 39.000 -0.039 0.000 1.041 271 F HN 0.109 nan 8.300 nan 0.000 0.512 272 R N -0.336 120.225 120.500 0.102 0.000 2.073 272 R HA -0.153 4.186 4.340 -0.000 0.000 0.229 272 R C 2.292 178.584 176.300 -0.012 0.000 1.120 272 R CA 1.500 57.628 56.100 0.048 0.000 0.967 272 R CB -0.503 29.816 30.300 0.031 0.000 0.862 272 R HN 0.342 nan 8.270 nan 0.000 0.436 273 M N 0.915 120.464 119.600 -0.085 0.000 2.086 273 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 273 M C 1.855 178.083 176.300 -0.120 0.000 1.067 273 M CA 1.721 56.945 55.300 -0.128 0.000 1.116 273 M CB -0.038 32.429 32.600 -0.222 0.000 1.348 273 M HN 0.097 nan 8.290 nan 0.000 0.407 274 L N 0.147 121.281 121.223 -0.148 0.000 2.083 274 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 274 L C 2.833 179.706 176.870 0.006 0.000 1.083 274 L CA 1.167 55.960 54.840 -0.079 0.000 0.752 274 L CB -1.195 40.835 42.059 -0.048 0.000 0.899 274 L HN 0.459 nan 8.230 nan 0.000 0.433 275 A N 0.222 123.066 122.820 0.039 0.000 1.855 275 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 275 A C 2.160 179.756 177.584 0.021 0.000 1.191 275 A CA 1.512 53.580 52.037 0.052 0.000 0.613 275 A CB -0.433 18.607 19.000 0.066 0.000 0.829 275 A HN 0.410 nan 8.150 nan 0.000 0.442 276 E N -0.496 119.708 120.200 0.006 0.000 2.150 276 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 276 E C 1.743 178.328 176.600 -0.024 0.000 0.985 276 E CA 1.124 57.522 56.400 -0.004 0.000 0.814 276 E CB -0.196 29.505 29.700 0.002 0.000 0.752 276 E HN 0.673 nan 8.360 nan 0.000 0.466 277 N N 0.896 119.579 118.700 -0.028 0.000 2.512 277 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 277 N C -0.352 175.098 175.510 -0.101 0.000 1.073 277 N CA 0.338 53.365 53.050 -0.038 0.000 0.911 277 N CB 0.186 38.659 38.487 -0.022 0.000 0.964 277 N HN -0.091 nan 8.380 nan 0.000 0.447 278 R N -0.051 120.383 120.500 -0.110 0.000 3.336 278 R HA -0.128 4.212 4.340 -0.000 0.000 0.260 278 R C -0.837 175.371 176.300 -0.154 0.000 1.032 278 R CA 0.848 56.814 56.100 -0.223 0.000 0.693 278 R CB -3.378 26.542 30.300 -0.634 0.000 1.134 278 R HN 0.269 nan 8.270 nan 0.000 0.433 279 T N 2.453 117.000 114.554 -0.012 0.000 2.738 279 T HA 0.054 4.404 4.350 -0.000 0.000 0.277 279 T C -0.461 174.293 174.700 0.090 0.000 0.981 279 T CA -0.545 61.568 62.100 0.022 0.000 1.211 279 T CB 0.818 69.701 68.868 0.024 0.000 0.932 279 T HN 0.220 nan 8.240 nan 0.000 0.522 280 P HA 0.084 nan 4.420 nan 0.000 0.222 280 P C 0.338 177.693 177.300 0.091 0.000 1.153 280 P CA 0.650 63.825 63.100 0.126 0.000 0.798 280 P CB 0.510 32.268 31.700 0.096 0.000 0.796 281 V N -0.331 119.618 119.914 0.059 0.000 2.950 281 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 281 V C -1.909 174.195 176.094 0.017 0.000 1.297 281 V CA -1.084 61.243 62.300 0.044 0.000 0.962 281 V CB 2.193 34.039 31.823 0.039 0.000 1.081 281 V HN -0.093 nan 8.190 nan 0.000 0.432 282 L N 6.615 127.837 121.223 -0.002 0.000 2.305 282 L HA 0.970 5.310 4.340 -0.000 0.000 0.284 282 L C 0.121 176.928 176.870 -0.104 0.000 1.013 282 L CA 0.123 54.934 54.840 -0.049 0.000 0.819 282 L CB 1.488 43.516 42.059 -0.052 0.000 1.227 282 L HN 0.925 nan 8.230 nan 0.000 0.417 283 A N 5.539 128.288 122.820 -0.119 0.000 2.249 283 A HA 0.662 4.982 4.320 -0.000 0.000 0.314 283 A C -0.833 176.580 177.584 -0.285 0.000 1.290 283 A CA -0.487 51.472 52.037 -0.130 0.000 0.893 283 A CB 0.739 19.704 19.000 -0.058 0.000 1.165 283 A HN 0.508 nan 8.150 nan 0.000 0.530 284 V N 4.753 124.464 119.914 -0.337 0.000 2.347 284 V HA 0.218 4.338 4.120 -0.000 0.000 0.280 284 V C 0.614 176.636 176.094 -0.119 0.000 1.021 284 V CA -0.109 61.888 62.300 -0.505 0.000 0.847 284 V CB 1.142 32.467 31.823 -0.830 0.000 0.990 284 V HN 0.864 nan 8.190 nan 0.000 0.444 285 L N 3.679 124.796 121.223 -0.177 0.000 2.700 285 L HA 0.480 4.820 4.340 -0.000 0.000 0.234 285 L C 1.061 177.831 176.870 -0.166 0.000 1.156 285 L CA 0.075 54.796 54.840 -0.198 0.000 0.946 285 L CB 0.177 41.929 42.059 -0.511 0.000 1.216 285 L HN 0.683 nan 8.230 nan 0.000 0.493 286 A N 0.609 123.481 122.820 0.088 0.000 2.310 286 A HA 0.545 4.865 4.320 -0.000 0.000 0.299 286 A C 0.616 178.413 177.584 0.354 0.000 1.147 286 A CA -0.299 51.850 52.037 0.188 0.000 0.818 286 A CB 0.654 19.854 19.000 0.333 0.000 1.096 286 A HN 0.293 nan 8.150 nan 0.000 0.495 287 S N 1.631 117.505 115.700 0.289 0.000 2.645 287 S HA 0.260 4.730 4.470 -0.000 0.000 0.266 287 S C 1.063 175.861 174.600 0.330 0.000 1.258 287 S CA 0.147 58.526 58.200 0.300 0.000 0.990 287 S CB 0.965 64.311 63.200 0.244 0.000 0.967 287 S HN 0.667 nan 8.310 nan 0.000 0.556 288 S N 1.292 117.168 115.700 0.293 0.000 2.399 288 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 288 S C 2.045 176.739 174.600 0.157 0.000 1.022 288 S CA 1.402 59.756 58.200 0.257 0.000 0.983 288 S CB -0.708 62.620 63.200 0.214 0.000 0.803 288 S HN 0.797 nan 8.310 nan 0.000 0.480 289 S N 1.820 117.604 115.700 0.140 0.000 2.402 289 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 289 S C 1.671 176.338 174.600 0.111 0.000 1.021 289 S CA 0.765 59.025 58.200 0.100 0.000 0.974 289 S CB -0.253 63.009 63.200 0.104 0.000 0.800 289 S HN 0.575 nan 8.310 nan 0.000 0.484 290 E N 1.062 121.376 120.200 0.190 0.000 2.112 290 E HA 0.071 4.421 4.350 -0.000 0.000 0.190 290 E C 1.914 178.630 176.600 0.194 0.000 0.979 290 E CA 0.696 57.272 56.400 0.294 0.000 0.814 290 E CB -0.222 29.660 29.700 0.303 0.000 0.762 290 E HN 0.453 nan 8.360 nan 0.000 0.460 291 I N 1.002 121.645 120.570 0.122 0.000 2.315 291 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 291 I C 2.308 178.417 176.117 -0.012 0.000 1.117 291 I CA 0.847 62.166 61.300 0.031 0.000 1.404 291 I CB -0.140 37.911 38.000 0.086 0.000 1.071 291 I HN 0.077 nan 8.210 nan 0.000 0.419 292 A N 0.104 122.922 122.820 -0.004 0.000 2.167 292 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 292 A C 1.134 178.656 177.584 -0.103 0.000 1.151 292 A CA 0.403 52.416 52.037 -0.040 0.000 0.735 292 A CB -0.488 18.503 19.000 -0.015 0.000 0.802 292 A HN 0.385 nan 8.150 nan 0.000 0.467 293 N N 0.957 119.545 118.700 -0.186 0.000 2.439 293 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 293 N C 0.628 175.929 175.510 -0.348 0.000 1.088 293 N CA -0.012 52.814 53.050 -0.373 0.000 0.940 293 N CB 0.499 38.533 38.487 -0.755 0.000 1.180 293 N HN 0.438 nan 8.380 nan 0.000 0.505 294 Q N 2.352 122.025 119.800 -0.211 0.000 2.297 294 Q HA -0.123 4.216 4.340 -0.000 0.000 0.208 294 Q C 1.106 177.035 176.000 -0.118 0.000 0.981 294 Q CA 1.156 56.881 55.803 -0.129 0.000 0.876 294 Q CB 0.158 28.845 28.738 -0.085 0.000 0.921 294 Q HN 0.593 nan 8.270 nan 0.000 0.446 295 R N -0.341 120.041 120.500 -0.195 0.000 2.152 295 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 295 R C 1.542 177.933 176.300 0.152 0.000 1.117 295 R CA 0.898 56.962 56.100 -0.059 0.000 0.981 295 R CB -0.073 30.188 30.300 -0.065 0.000 0.870 295 R HN 0.205 nan 8.270 nan 0.000 0.451 296 F N 0.120 120.040 119.950 -0.049 0.000 2.615 296 F HA 0.226 4.753 4.527 -0.000 0.000 0.297 296 F C 1.601 177.326 175.800 -0.124 0.000 1.124 296 F CA 0.327 58.284 58.000 -0.072 0.000 1.451 296 F CB -0.843 38.117 39.000 -0.068 0.000 1.103 296 F HN 0.160 nan 8.300 nan 0.000 0.569 297 G N 1.668 110.506 108.800 0.063 0.000 2.350 297 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.298 297 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.298 297 G C 0.095 174.949 174.900 -0.078 0.000 1.037 297 G CA -0.003 45.085 45.100 -0.020 0.000 1.074 297 G HN 0.286 nan 8.290 nan 0.000 0.511 298 M N 1.920 121.438 119.600 -0.137 0.000 2.131 298 M HA 0.231 4.711 4.480 -0.000 0.000 0.345 298 M C -1.932 174.270 176.300 -0.162 0.000 1.060 298 M CA -1.750 53.315 55.300 -0.392 0.000 1.011 298 M CB 1.487 33.624 32.600 -0.773 0.000 1.328 298 M HN 0.086 nan 8.290 nan 0.000 0.396 299 P HA -0.092 nan 4.420 nan 0.000 0.262 299 P C -0.536 176.954 177.300 0.316 0.000 1.182 299 P CA 0.227 63.449 63.100 0.202 0.000 0.761 299 P CB 0.605 32.433 31.700 0.213 0.000 0.795 300 D N 2.876 123.348 120.400 0.120 0.000 2.801 300 D HA -0.045 4.595 4.640 -0.000 0.000 0.232 300 D C 1.024 177.264 176.300 -0.099 0.000 1.128 300 D CA -0.446 53.503 54.000 -0.085 0.000 1.003 300 D CB -0.931 39.779 40.800 -0.149 0.000 1.110 300 D HN 0.351 nan 8.370 nan 0.000 0.477 301 Y N 0.245 120.568 120.300 0.038 0.000 2.578 301 Y HA 0.049 4.599 4.550 -0.000 0.000 0.297 301 Y C 0.747 176.783 175.900 0.226 0.000 1.176 301 Y CA 0.063 58.258 58.100 0.159 0.000 1.315 301 Y CB -0.814 37.685 38.460 0.066 0.000 1.031 301 Y HN 0.127 nan 8.280 nan 0.000 0.524 302 F N -1.491 118.205 119.950 -0.424 0.000 2.746 302 F HA 0.516 5.043 4.527 -0.000 0.000 0.320 302 F C 1.162 176.714 175.800 -0.415 0.000 1.097 302 F CA -0.958 56.805 58.000 -0.395 0.000 1.195 302 F CB -0.010 38.568 39.000 -0.702 0.000 1.056 302 F HN -0.228 nan 8.300 nan 0.000 0.562 303 R N 0.337 120.376 120.500 -0.769 0.000 2.397 303 R HA 0.353 4.693 4.340 -0.000 0.000 0.241 303 R C -0.056 176.121 176.300 -0.204 0.000 0.914 303 R CA 0.097 55.843 56.100 -0.590 0.000 1.071 303 R CB 0.400 30.271 30.300 -0.714 0.000 1.116 303 R HN 0.365 nan 8.270 nan 0.000 0.524 304 Q N -0.749 118.981 119.800 -0.116 0.000 2.528 304 Q HA 0.470 4.810 4.340 -0.000 0.000 0.289 304 Q C -0.873 175.159 176.000 0.053 0.000 1.091 304 Q CA -0.810 54.987 55.803 -0.011 0.000 0.797 304 Q CB 2.594 31.337 28.738 0.009 0.000 1.466 304 Q HN -0.047 nan 8.270 nan 0.000 0.436 305 S N -0.656 115.072 115.700 0.046 0.000 2.608 305 S HA 0.907 5.377 4.470 -0.000 0.000 0.291 305 S C -0.463 174.153 174.600 0.025 0.000 1.146 305 S CA -0.493 57.733 58.200 0.043 0.000 1.043 305 S CB 1.587 64.797 63.200 0.017 0.000 1.037 305 S HN 0.722 nan 8.310 nan 0.000 0.520 306 G N 0.359 109.147 108.800 -0.020 0.000 2.550 306 G HA2 0.607 4.567 3.960 -0.000 0.000 0.293 306 G HA3 0.607 4.567 3.960 -0.000 0.000 0.293 306 G C -1.751 172.888 174.900 -0.436 0.000 1.402 306 G CA -0.603 44.347 45.100 -0.250 0.000 0.784 306 G HN 0.604 nan 8.290 nan 0.000 0.482 307 T N 0.211 114.324 114.554 -0.735 0.000 2.928 307 T HA 0.566 4.916 4.350 -0.000 0.000 0.296 307 T C -1.782 172.506 174.700 -0.686 0.000 1.000 307 T CA -0.188 61.619 62.100 -0.488 0.000 0.989 307 T CB 1.263 69.986 68.868 -0.243 0.000 1.005 307 T HN 0.399 nan 8.240 nan 0.000 0.442 308 Y N 1.806 122.117 120.300 0.019 0.000 2.488 308 Y HA 0.527 5.076 4.550 -0.001 0.000 0.330 308 Y C 1.155 177.086 175.900 0.052 0.000 1.013 308 Y CA -0.275 57.867 58.100 0.071 0.000 1.304 308 Y CB 1.224 39.786 38.460 0.170 0.000 1.098 308 Y HN 1.043 nan 8.280 nan 0.000 0.498 309 G N 1.776 110.646 108.800 0.118 0.000 2.677 309 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.321 309 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.321 309 G C 1.214 176.146 174.900 0.053 0.000 1.181 309 G CA 0.990 46.138 45.100 0.080 0.000 0.965 309 G HN 0.937 nan 8.290 nan 0.000 0.548 310 S N -0.044 115.694 115.700 0.063 0.000 2.540 310 S HA 0.593 5.062 4.470 -0.000 0.000 0.218 310 S C 0.812 175.434 174.600 0.038 0.000 0.977 310 S CA 0.247 58.470 58.200 0.038 0.000 0.918 310 S CB 0.383 63.604 63.200 0.035 0.000 0.806 310 S HN 0.612 nan 8.310 nan 0.000 0.496 311 I N 2.194 122.804 120.570 0.067 0.000 2.392 311 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 311 I C -0.394 175.730 176.117 0.011 0.000 0.985 311 I CA -0.211 61.116 61.300 0.045 0.000 1.221 311 I CB 1.907 39.958 38.000 0.086 0.000 1.366 311 I HN 0.008 nan 8.210 nan 0.000 0.467 312 T N 5.963 120.494 114.554 -0.039 0.000 2.807 312 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 312 T C -0.476 174.169 174.700 -0.093 0.000 0.993 312 T CA -0.466 61.595 62.100 -0.065 0.000 0.970 312 T CB 1.674 70.512 68.868 -0.050 0.000 0.950 312 T HN 0.438 nan 8.240 nan 0.000 0.441 313 V N 1.413 121.271 119.914 -0.094 0.000 3.074 313 V HA 0.984 5.104 4.120 -0.000 0.000 0.314 313 V C -1.368 174.716 176.094 -0.016 0.000 1.117 313 V CA -1.104 61.129 62.300 -0.112 0.000 1.014 313 V CB 2.253 33.884 31.823 -0.321 0.000 1.057 313 V HN 1.001 nan 8.190 nan 0.000 0.438 314 E N 1.525 121.733 120.200 0.014 0.000 2.363 314 E HA 0.703 5.053 4.350 -0.000 0.000 0.281 314 E C -1.292 175.352 176.600 0.074 0.000 0.953 314 E CA -0.756 55.669 56.400 0.042 0.000 0.778 314 E CB 2.050 31.767 29.700 0.029 0.000 1.220 314 E HN 0.979 nan 8.360 nan 0.000 0.431 315 S N 1.651 117.406 115.700 0.092 0.000 2.638 315 S HA 0.693 5.162 4.470 -0.000 0.000 0.302 315 S C -0.767 173.932 174.600 0.165 0.000 1.096 315 S CA -1.080 57.206 58.200 0.143 0.000 0.953 315 S CB 2.175 65.464 63.200 0.148 0.000 1.107 315 S HN 0.619 nan 8.310 nan 0.000 0.503 316 K N 1.034 121.561 120.400 0.212 0.000 2.482 316 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 316 K C -1.350 175.363 176.600 0.189 0.000 0.936 316 K CA -0.630 55.757 56.287 0.166 0.000 0.791 316 K CB 2.008 34.568 32.500 0.099 0.000 1.213 316 K HN 0.872 nan 8.250 nan 0.000 0.428 317 M N 3.965 123.619 119.600 0.091 0.000 2.211 317 M HA 0.100 4.580 4.480 -0.000 0.000 0.356 317 M C 0.514 176.747 176.300 -0.112 0.000 1.216 317 M CA 0.342 55.528 55.300 -0.191 0.000 1.134 317 M CB 1.130 33.545 32.600 -0.309 0.000 1.564 317 M HN 0.872 nan 8.290 nan 0.000 0.463 318 T N 0.666 115.147 114.554 -0.122 0.000 2.969 318 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 318 T C 0.011 174.672 174.700 -0.066 0.000 1.021 318 T CA -0.033 62.033 62.100 -0.057 0.000 1.003 318 T CB 0.168 69.025 68.868 -0.019 0.000 1.040 318 T HN 0.809 nan 8.240 nan 0.000 0.492 319 Q N -0.517 119.222 119.800 -0.102 0.000 3.011 319 Q HA 0.343 4.683 4.340 -0.000 0.000 0.299 319 Q C -2.239 173.710 176.000 -0.085 0.000 0.891 319 Q CA -1.202 54.556 55.803 -0.074 0.000 0.792 319 Q CB 0.631 29.345 28.738 -0.040 0.000 1.601 319 Q HN 0.236 nan 8.270 nan 0.000 0.462 320 Q N 0.443 120.210 119.800 -0.056 0.000 2.306 320 Q HA 0.757 5.097 4.340 -0.000 0.000 0.265 320 Q C -1.153 174.833 176.000 -0.022 0.000 1.022 320 Q CA -1.045 54.734 55.803 -0.040 0.000 0.853 320 Q CB 2.875 31.595 28.738 -0.031 0.000 1.327 320 Q HN 0.437 nan 8.270 nan 0.000 0.449 321 V N 0.870 120.777 119.914 -0.012 0.000 2.531 321 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 321 V C 0.124 176.214 176.094 -0.008 0.000 1.034 321 V CA -0.823 61.472 62.300 -0.007 0.000 0.865 321 V CB 1.846 33.670 31.823 0.001 0.000 0.995 321 V HN 0.900 nan 8.190 nan 0.000 0.424 322 G N 3.169 111.962 108.800 -0.011 0.000 2.403 322 G HA2 0.481 4.441 3.960 -0.000 0.000 0.259 322 G HA3 0.481 4.441 3.960 -0.000 0.000 0.259 322 G C 0.357 175.246 174.900 -0.018 0.000 1.244 322 G CA -0.282 44.808 45.100 -0.017 0.000 0.849 322 G HN 0.737 nan 8.290 nan 0.000 0.532 323 L N 1.582 122.788 121.223 -0.028 0.000 2.664 323 L HA 0.401 4.741 4.340 -0.000 0.000 0.233 323 L C 1.184 178.028 176.870 -0.043 0.000 1.113 323 L CA 0.542 55.364 54.840 -0.032 0.000 0.896 323 L CB -0.055 41.982 42.059 -0.037 0.000 1.163 323 L HN 0.877 nan 8.230 nan 0.000 0.497 324 G N -0.783 107.989 108.800 -0.047 0.000 2.453 324 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.665 324 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.665 324 G C -0.581 174.281 174.900 -0.063 0.000 1.411 324 G CA -0.752 44.318 45.100 -0.050 0.000 0.889 324 G HN 0.012 nan 8.290 nan 0.000 0.651 325 D N -0.699 119.669 120.400 -0.054 0.000 2.811 325 D HA -0.105 4.535 4.640 -0.000 0.000 0.231 325 D C 1.877 178.142 176.300 -0.058 0.000 1.157 325 D CA 3.516 57.481 54.000 -0.057 0.000 0.716 325 D CB -1.165 39.591 40.800 -0.073 0.000 1.077 325 D HN 2.412 nan 8.370 nan 0.000 0.428 326 G N -1.236 107.536 108.800 -0.048 0.000 2.184 326 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 326 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 326 G C 0.422 175.291 174.900 -0.052 0.000 0.975 326 G CA 0.333 45.407 45.100 -0.043 0.000 0.642 326 G HN 0.499 nan 8.290 nan 0.000 0.536 327 I N 1.591 122.115 120.570 -0.076 0.000 2.529 327 I HA 0.396 4.566 4.170 -0.000 0.000 0.284 327 I C 0.653 176.737 176.117 -0.056 0.000 1.082 327 I CA 0.309 61.556 61.300 -0.089 0.000 1.406 327 I CB 0.721 38.627 38.000 -0.156 0.000 1.405 327 I HN 0.030 nan 8.210 nan 0.000 0.548 328 M N 4.970 124.548 119.600 -0.036 0.000 2.465 328 M HA 0.522 5.001 4.480 -0.000 0.000 0.316 328 M C -0.301 175.996 176.300 -0.005 0.000 1.121 328 M CA -0.805 54.483 55.300 -0.019 0.000 0.934 328 M CB 1.862 34.454 32.600 -0.014 0.000 1.692 328 M HN 0.596 nan 8.290 nan 0.000 0.444 329 A N 2.263 125.088 122.820 0.009 0.000 2.249 329 A HA 0.581 4.901 4.320 -0.000 0.000 0.314 329 A C -0.697 176.907 177.584 0.034 0.000 1.290 329 A CA -0.632 51.426 52.037 0.036 0.000 0.893 329 A CB 0.157 19.185 19.000 0.046 0.000 1.165 329 A HN 0.732 nan 8.150 nan 0.000 0.530 330 D N 3.269 123.711 120.400 0.070 0.000 2.225 330 D HA 0.400 5.040 4.640 -0.000 0.000 0.248 330 D C -0.044 176.272 176.300 0.028 0.000 1.096 330 D CA 0.199 54.209 54.000 0.017 0.000 0.863 330 D CB 1.227 42.077 40.800 0.083 0.000 1.156 330 D HN 0.365 nan 8.370 nan 0.000 0.450 331 M N 2.164 121.683 119.600 -0.135 0.000 2.336 331 M HA 0.387 4.867 4.480 -0.000 0.000 0.342 331 M C -0.807 175.389 176.300 -0.172 0.000 1.128 331 M CA -0.597 54.684 55.300 -0.033 0.000 1.016 331 M CB 0.941 33.532 32.600 -0.015 0.000 1.665 331 M HN 0.304 nan 8.290 nan 0.000 0.445 332 Y N -0.438 119.927 120.300 0.107 0.000 2.605 332 Y HA 0.556 5.106 4.550 -0.000 0.000 0.343 332 Y C 0.217 176.171 175.900 0.091 0.000 1.036 332 Y CA -0.732 57.436 58.100 0.112 0.000 1.065 332 Y CB 2.069 40.630 38.460 0.169 0.000 1.288 332 Y HN 0.512 nan 8.280 nan 0.000 0.481 333 T N 3.701 118.404 114.554 0.247 0.000 2.792 333 T HA 0.382 4.732 4.350 -0.000 0.000 0.280 333 T C -1.452 173.356 174.700 0.179 0.000 0.990 333 T CA -0.541 61.659 62.100 0.167 0.000 0.960 333 T CB 0.847 69.781 68.868 0.109 0.000 0.939 333 T HN 0.270 nan 8.240 nan 0.000 0.439 334 L N 4.144 125.466 121.223 0.165 0.000 2.280 334 L HA 0.486 4.826 4.340 -0.000 0.000 0.287 334 L C -0.280 176.662 176.870 0.120 0.000 1.023 334 L CA -0.217 54.721 54.840 0.163 0.000 0.819 334 L CB 0.946 43.130 42.059 0.209 0.000 1.212 334 L HN 0.646 nan 8.230 nan 0.000 0.420 335 T N 6.724 121.328 114.554 0.083 0.000 2.749 335 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 335 T C 0.216 174.928 174.700 0.019 0.000 0.970 335 T CA -0.138 61.994 62.100 0.054 0.000 0.980 335 T CB 0.901 69.793 68.868 0.040 0.000 0.924 335 T HN 0.393 nan 8.240 nan 0.000 0.456 336 I N 3.921 124.502 120.570 0.019 0.000 2.362 336 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 336 I C 0.281 176.395 176.117 -0.005 0.000 0.994 336 I CA -0.769 60.514 61.300 -0.029 0.000 1.158 336 I CB 1.332 39.343 38.000 0.019 0.000 1.315 336 I HN 0.322 nan 8.210 nan 0.000 0.451 337 R N 4.841 125.327 120.500 -0.023 0.000 2.599 337 R HA 0.627 4.967 4.340 -0.000 0.000 0.295 337 R C -0.882 175.417 176.300 -0.002 0.000 0.963 337 R CA -0.765 55.333 56.100 -0.003 0.000 0.883 337 R CB 2.713 33.009 30.300 -0.007 0.000 1.171 337 R HN 0.552 nan 8.270 nan 0.000 0.450 338 E N 1.238 121.445 120.200 0.011 0.000 2.356 338 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 338 E C -1.199 175.410 176.600 0.015 0.000 0.904 338 E CA -0.899 55.511 56.400 0.016 0.000 0.757 338 E CB 2.028 31.744 29.700 0.027 0.000 1.232 338 E HN 0.726 nan 8.360 nan 0.000 0.442 339 A N 1.775 124.603 122.820 0.014 0.000 2.553 339 A HA 0.338 4.658 4.320 -0.000 0.000 0.258 339 A C 1.192 178.784 177.584 0.014 0.000 1.069 339 A CA 1.306 53.350 52.037 0.012 0.000 0.767 339 A CB -0.989 18.018 19.000 0.011 0.000 0.997 339 A HN 1.036 nan 8.150 nan 0.000 0.512 340 G N 1.392 110.199 108.800 0.012 0.000 2.212 340 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.266 340 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.266 340 G C 0.272 175.182 174.900 0.016 0.000 0.978 340 G CA 0.771 45.879 45.100 0.013 0.000 0.632 340 G HN 0.887 nan 8.290 nan 0.000 0.537 341 Q N 0.076 119.887 119.800 0.019 0.000 2.240 341 Q HA 0.608 4.948 4.340 -0.000 0.000 0.260 341 Q C 0.377 176.393 176.000 0.026 0.000 1.018 341 Q CA -0.600 55.218 55.803 0.024 0.000 0.898 341 Q CB 0.888 29.642 28.738 0.027 0.000 1.301 341 Q HN 0.461 nan 8.270 nan 0.000 0.469 342 K N 0.430 120.850 120.400 0.033 0.000 2.258 342 K HA 0.257 4.577 4.320 -0.000 0.000 0.264 342 K C -0.228 176.397 176.600 0.041 0.000 1.007 342 K CA 0.006 56.316 56.287 0.038 0.000 0.941 342 K CB 0.329 32.859 32.500 0.051 0.000 0.966 342 K HN 0.348 nan 8.250 nan 0.000 0.480 343 T N 3.023 117.599 114.554 0.037 0.000 2.794 343 T HA 0.238 4.588 4.350 -0.000 0.000 0.296 343 T C 0.037 174.771 174.700 0.057 0.000 0.949 343 T CA -0.293 61.829 62.100 0.037 0.000 1.101 343 T CB 0.193 69.076 68.868 0.025 0.000 0.905 343 T HN 0.218 nan 8.240 nan 0.000 0.516 344 I N 2.792 123.406 120.570 0.072 0.000 2.441 344 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 344 I C 0.404 176.580 176.117 0.099 0.000 0.994 344 I CA -0.643 60.724 61.300 0.110 0.000 1.144 344 I CB 1.837 39.915 38.000 0.130 0.000 1.314 344 I HN 0.515 nan 8.210 nan 0.000 0.445 345 S N 4.789 120.547 115.700 0.098 0.000 2.475 345 S HA 0.654 5.124 4.470 -0.000 0.000 0.298 345 S C -0.243 174.429 174.600 0.121 0.000 1.119 345 S CA -0.563 57.690 58.200 0.089 0.000 1.085 345 S CB 2.037 65.269 63.200 0.053 0.000 1.028 345 S HN 0.318 nan 8.310 nan 0.000 0.489 346 V N 5.188 125.178 119.914 0.127 0.000 2.444 346 V HA 0.374 4.494 4.120 -0.000 0.000 0.294 346 V C -2.500 173.665 176.094 0.120 0.000 1.022 346 V CA -2.285 60.094 62.300 0.131 0.000 0.850 346 V CB 1.560 33.466 31.823 0.137 0.000 0.992 346 V HN 0.623 nan 8.190 nan 0.000 0.426 347 P HA 0.162 nan 4.420 nan 0.000 0.267 347 P C -0.774 176.581 177.300 0.093 0.000 1.205 347 P CA 0.127 63.287 63.100 0.100 0.000 0.765 347 P CB 0.620 32.368 31.700 0.080 0.000 0.828 348 V N 4.876 124.864 119.914 0.123 0.000 2.495 348 V HA 0.261 4.381 4.120 -0.000 0.000 0.298 348 V C 0.077 176.248 176.094 0.128 0.000 1.031 348 V CA -0.677 61.668 62.300 0.075 0.000 0.871 348 V CB 2.242 34.108 31.823 0.073 0.000 0.988 348 V HN 0.193 nan 8.190 nan 0.000 0.432 349 V N 4.708 124.660 119.914 0.063 0.000 2.311 349 V HA 0.315 4.434 4.120 -0.000 0.000 0.275 349 V C -0.030 176.145 176.094 0.134 0.000 1.022 349 V CA -0.445 61.917 62.300 0.104 0.000 0.830 349 V CB 0.739 32.600 31.823 0.063 0.000 1.012 349 V HN 0.902 nan 8.190 nan 0.000 0.452 350 H N 4.515 123.663 119.070 0.130 0.000 2.556 350 H HA 0.436 4.992 4.556 -0.000 0.000 0.310 350 H C -0.768 174.669 175.328 0.181 0.000 1.057 350 H CA -0.824 55.309 56.048 0.142 0.000 1.264 350 H CB 1.754 31.758 29.762 0.403 0.000 1.404 350 H HN 0.444 nan 8.280 nan 0.000 0.462 351 V N 6.718 126.662 119.914 0.050 0.000 2.223 351 V HA 0.022 4.142 4.120 -0.000 0.000 0.249 351 V C 1.585 177.545 176.094 -0.223 0.000 1.233 351 V CA 0.562 62.874 62.300 0.019 0.000 1.131 351 V CB 0.287 32.298 31.823 0.313 0.000 1.298 351 V HN 1.088 nan 8.190 nan 0.000 0.498 352 G N 3.976 112.510 108.800 -0.442 0.000 2.475 352 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 352 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 352 G C 0.927 175.793 174.900 -0.057 0.000 1.125 352 G CA 0.973 45.836 45.100 -0.396 0.000 0.755 352 G HN 0.771 nan 8.290 nan 0.000 0.565 353 N N -1.285 117.418 118.700 0.005 0.000 2.416 353 N HA -0.013 4.726 4.740 -0.000 0.000 0.267 353 N C -0.122 175.435 175.510 0.079 0.000 1.294 353 N CA -1.159 51.921 53.050 0.051 0.000 0.891 353 N CB -0.481 38.015 38.487 0.014 0.000 1.238 353 N HN 0.308 nan 8.380 nan 0.000 0.508 354 W N 4.076 125.369 121.300 -0.011 0.000 2.520 354 W HA 0.088 4.748 4.660 0.000 0.000 0.337 354 W C -2.193 174.341 176.519 0.026 0.000 1.406 354 W CA -0.915 56.436 57.345 0.010 0.000 1.318 354 W CB 0.339 29.815 29.460 0.027 0.000 1.338 354 W HN 0.151 nan 8.180 nan 0.000 0.570 355 P HA -0.097 nan 4.420 nan 0.000 0.260 355 P C 0.208 177.644 177.300 0.227 0.000 1.207 355 P CA 0.536 63.673 63.100 0.062 0.000 0.780 355 P CB 0.636 32.296 31.700 -0.068 0.000 0.789 356 D N 2.199 122.718 120.400 0.199 0.000 2.350 356 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 356 D C 1.640 178.023 176.300 0.139 0.000 0.968 356 D CA 1.310 55.424 54.000 0.190 0.000 0.894 356 D CB 0.227 41.124 40.800 0.162 0.000 0.909 356 D HN 0.390 nan 8.370 nan 0.000 0.520 357 Q N -0.320 119.545 119.800 0.108 0.000 2.525 357 Q HA 0.110 4.450 4.340 -0.000 0.000 0.203 357 Q C 1.080 177.121 176.000 0.069 0.000 0.947 357 Q CA 0.708 56.556 55.803 0.076 0.000 0.881 357 Q CB -0.546 28.224 28.738 0.053 0.000 1.049 357 Q HN 0.302 nan 8.270 nan 0.000 0.600 358 T N 0.149 114.734 114.554 0.052 0.000 2.824 358 T HA 0.679 5.028 4.350 -0.000 0.000 0.277 358 T C 0.123 174.855 174.700 0.054 0.000 0.975 358 T CA -0.478 61.642 62.100 0.035 0.000 0.966 358 T CB 1.152 70.021 68.868 0.001 0.000 1.054 358 T HN 0.247 nan 8.240 nan 0.000 0.533 359 A N 0.491 123.334 122.820 0.038 0.000 2.302 359 A HA 0.625 4.945 4.320 -0.000 0.000 0.285 359 A C 0.002 177.565 177.584 -0.035 0.000 1.105 359 A CA -0.777 51.293 52.037 0.055 0.000 0.816 359 A CB 0.403 19.436 19.000 0.055 0.000 1.067 359 A HN 0.718 nan 8.150 nan 0.000 0.489 360 V N 2.304 122.174 119.914 -0.073 0.000 2.546 360 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 360 V C 1.036 177.066 176.094 -0.107 0.000 1.050 360 V CA 0.148 62.308 62.300 -0.232 0.000 0.981 360 V CB 1.306 32.795 31.823 -0.557 0.000 0.990 360 V HN 1.145 nan 8.190 nan 0.000 0.474 361 S N 3.491 119.125 115.700 -0.109 0.000 2.580 361 S HA 0.034 4.504 4.470 -0.000 0.000 0.266 361 S C 1.436 176.011 174.600 -0.042 0.000 1.354 361 S CA 0.080 58.244 58.200 -0.060 0.000 1.008 361 S CB 0.843 64.006 63.200 -0.063 0.000 0.898 361 S HN 1.003 nan 8.310 nan 0.000 0.555 362 S N 0.435 116.123 115.700 -0.019 0.000 2.423 362 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 362 S C 1.422 176.014 174.600 -0.013 0.000 1.014 362 S CA 0.921 59.117 58.200 -0.005 0.000 0.965 362 S CB -0.694 62.507 63.200 0.002 0.000 0.785 362 S HN 0.819 nan 8.310 nan 0.000 0.495 363 E N 1.010 121.195 120.200 -0.025 0.000 2.028 363 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 363 E C 2.114 178.693 176.600 -0.035 0.000 0.988 363 E CA 1.349 57.734 56.400 -0.026 0.000 0.799 363 E CB -0.332 29.351 29.700 -0.030 0.000 0.755 363 E HN 0.357 nan 8.360 nan 0.000 0.447 364 V N 1.181 121.058 119.914 -0.062 0.000 2.407 364 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 364 V C 2.247 178.305 176.094 -0.059 0.000 1.055 364 V CA 2.020 64.270 62.300 -0.083 0.000 1.049 364 V CB -0.627 31.103 31.823 -0.155 0.000 0.662 364 V HN 0.351 nan 8.190 nan 0.000 0.455 365 T N -0.661 113.870 114.554 -0.038 0.000 2.788 365 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 365 T C 1.954 176.673 174.700 0.033 0.000 1.044 365 T CA 1.745 63.859 62.100 0.023 0.000 1.139 365 T CB -0.128 68.771 68.868 0.052 0.000 0.867 365 T HN 0.460 nan 8.240 nan 0.000 0.454 366 K N 0.866 121.275 120.400 0.015 0.000 2.062 366 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 366 K C 2.558 179.167 176.600 0.015 0.000 1.051 366 K CA 0.940 57.237 56.287 0.017 0.000 0.941 366 K CB -0.281 32.225 32.500 0.009 0.000 0.719 366 K HN 0.243 nan 8.250 nan 0.000 0.440 367 A N 1.326 124.149 122.820 0.005 0.000 1.917 367 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 367 A C 2.029 179.622 177.584 0.016 0.000 1.182 367 A CA 1.521 53.560 52.037 0.004 0.000 0.633 367 A CB -0.614 18.380 19.000 -0.010 0.000 0.819 367 A HN 0.391 nan 8.150 nan 0.000 0.448 368 L N -0.591 120.648 121.223 0.027 0.000 2.109 368 L HA 0.079 4.418 4.340 -0.000 0.000 0.207 368 L C 2.663 179.566 176.870 0.056 0.000 1.086 368 L CA 1.974 56.846 54.840 0.053 0.000 0.760 368 L CB -0.802 41.313 42.059 0.095 0.000 0.910 368 L HN 0.328 nan 8.230 nan 0.000 0.437 369 A N -1.478 121.373 122.820 0.052 0.000 1.908 369 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 369 A C 2.539 180.143 177.584 0.034 0.000 1.181 369 A CA 2.020 54.084 52.037 0.045 0.000 0.627 369 A CB -1.117 17.907 19.000 0.041 0.000 0.818 369 A HN 0.527 nan 8.150 nan 0.000 0.445 370 S N -0.868 114.849 115.700 0.028 0.000 2.368 370 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 370 S C 1.947 176.561 174.600 0.024 0.000 1.029 370 S CA 1.143 59.356 58.200 0.023 0.000 0.988 370 S CB -0.425 62.785 63.200 0.017 0.000 0.838 370 S HN 0.501 nan 8.310 nan 0.000 0.462 371 L N 1.284 122.522 121.223 0.026 0.000 2.012 371 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 371 L C 2.380 179.269 176.870 0.032 0.000 1.073 371 L CA 1.651 56.508 54.840 0.028 0.000 0.748 371 L CB -0.578 41.499 42.059 0.030 0.000 0.891 371 L HN 0.259 nan 8.230 nan 0.000 0.431 372 V N 0.038 119.973 119.914 0.036 0.000 2.332 372 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 372 V C 2.219 178.332 176.094 0.032 0.000 1.055 372 V CA 2.046 64.367 62.300 0.035 0.000 1.038 372 V CB -0.609 31.235 31.823 0.036 0.000 0.651 372 V HN 0.491 nan 8.190 nan 0.000 0.450 373 D N -0.398 120.020 120.400 0.030 0.000 2.104 373 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 373 D C 2.329 178.646 176.300 0.029 0.000 0.994 373 D CA 1.418 55.435 54.000 0.028 0.000 0.830 373 D CB -0.235 40.580 40.800 0.024 0.000 0.959 373 D HN 0.535 nan 8.370 nan 0.000 0.452 374 Q N -0.018 119.798 119.800 0.027 0.000 2.084 374 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 374 Q C 2.221 178.239 176.000 0.030 0.000 0.978 374 Q CA 1.469 57.287 55.803 0.026 0.000 0.844 374 Q CB -0.153 28.598 28.738 0.021 0.000 0.898 374 Q HN 0.249 nan 8.270 nan 0.000 0.426 375 T N 1.008 115.582 114.554 0.033 0.000 2.746 375 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 375 T C 1.933 176.662 174.700 0.048 0.000 1.039 375 T CA 1.259 63.383 62.100 0.039 0.000 1.142 375 T CB -0.336 68.557 68.868 0.042 0.000 0.866 375 T HN 0.398 nan 8.240 nan 0.000 0.444 376 A N 1.600 124.448 122.820 0.047 0.000 1.858 376 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 376 A C 2.230 179.849 177.584 0.059 0.000 1.190 376 A CA 2.069 54.139 52.037 0.055 0.000 0.617 376 A CB -0.780 18.246 19.000 0.043 0.000 0.827 376 A HN 0.479 nan 8.150 nan 0.000 0.443 377 E N -0.221 120.006 120.200 0.046 0.000 2.070 377 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 377 E C 2.010 178.638 176.600 0.047 0.000 1.004 377 E CA 2.333 58.758 56.400 0.042 0.000 0.805 377 E CB -0.640 29.079 29.700 0.031 0.000 0.744 377 E HN 0.550 nan 8.360 nan 0.000 0.451 378 T N -0.077 114.502 114.554 0.042 0.000 2.708 378 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 378 T C 1.804 176.529 174.700 0.042 0.000 1.037 378 T CA 1.686 63.806 62.100 0.034 0.000 1.146 378 T CB -0.308 68.576 68.868 0.026 0.000 0.865 378 T HN 0.035 nan 8.240 nan 0.000 0.435 379 K N 1.224 121.663 120.400 0.065 0.000 2.155 379 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 379 K C 2.302 179.012 176.600 0.183 0.000 1.052 379 K CA 1.020 57.359 56.287 0.087 0.000 0.948 379 K CB -0.205 32.374 32.500 0.131 0.000 0.728 379 K HN 0.161 nan 8.250 nan 0.000 0.448 380 R N 0.183 120.790 120.500 0.179 0.000 2.073 380 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 380 R C 1.520 177.916 176.300 0.161 0.000 1.134 380 R CA 1.703 57.923 56.100 0.200 0.000 0.952 380 R CB -0.199 30.165 30.300 0.107 0.000 0.850 380 R HN 0.223 nan 8.270 nan 0.000 0.433 381 N N 0.050 118.803 118.700 0.089 0.000 2.223 381 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 381 N C 1.605 177.139 175.510 0.041 0.000 1.016 381 N CA 1.169 54.253 53.050 0.058 0.000 0.863 381 N CB -0.097 38.410 38.487 0.034 0.000 0.983 381 N HN 0.245 nan 8.380 nan 0.000 0.429 382 M N -0.368 119.237 119.600 0.009 0.000 2.132 382 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 382 M C 1.659 177.903 176.300 -0.093 0.000 1.065 382 M CA 1.161 56.416 55.300 -0.074 0.000 1.122 382 M CB -1.304 31.195 32.600 -0.169 0.000 1.365 382 M HN 0.105 nan 8.290 nan 0.000 0.411 383 Y N 0.698 121.006 120.300 0.013 0.000 2.224 383 Y HA -0.194 4.355 4.550 -0.000 0.000 0.289 383 Y C 2.626 178.532 175.900 0.009 0.000 1.146 383 Y CA 1.751 59.859 58.100 0.012 0.000 1.182 383 Y CB -0.572 37.895 38.460 0.013 0.000 0.983 383 Y HN 0.390 nan 8.280 nan 0.000 0.524 384 E N -0.003 120.293 120.200 0.160 0.000 2.028 384 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 384 E C 2.247 178.882 176.600 0.059 0.000 0.988 384 E CA 1.539 57.996 56.400 0.095 0.000 0.799 384 E CB -0.096 29.647 29.700 0.071 0.000 0.755 384 E HN 0.467 nan 8.360 nan 0.000 0.447 385 S N 0.087 115.808 115.700 0.036 0.000 2.447 385 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 385 S C 1.557 176.166 174.600 0.014 0.000 1.006 385 S CA 0.539 58.750 58.200 0.018 0.000 0.957 385 S CB -0.003 63.199 63.200 0.004 0.000 0.773 385 S HN 0.061 nan 8.310 nan 0.000 0.507 386 K N 1.286 121.695 120.400 0.016 0.000 2.444 386 K HA 0.254 4.574 4.320 -0.000 0.000 0.193 386 K C 1.170 177.793 176.600 0.039 0.000 1.024 386 K CA 0.446 56.742 56.287 0.015 0.000 1.077 386 K CB -0.664 31.832 32.500 -0.005 0.000 0.833 386 K HN 0.577 nan 8.250 nan 0.000 0.517 387 G N 1.831 110.661 108.800 0.050 0.000 2.272 387 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.280 387 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.280 387 G C 0.024 174.962 174.900 0.065 0.000 1.067 387 G CA 0.547 45.676 45.100 0.049 0.000 0.902 387 G HN 0.266 nan 8.290 nan 0.000 0.500 388 S N -0.424 115.338 115.700 0.104 0.000 2.548 388 S HA 0.514 4.983 4.470 -0.000 0.000 0.277 388 S C 1.920 176.551 174.600 0.052 0.000 1.315 388 S CA 0.580 58.844 58.200 0.106 0.000 1.050 388 S CB 0.687 64.004 63.200 0.194 0.000 0.918 388 S HN 1.334 nan 8.310 nan 0.000 0.497 389 S N 4.451 120.167 115.700 0.028 0.000 2.447 389 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 389 S C 2.049 176.641 174.600 -0.013 0.000 1.006 389 S CA 0.681 58.885 58.200 0.007 0.000 0.957 389 S CB -0.697 62.505 63.200 0.003 0.000 0.773 389 S HN 0.873 nan 8.310 nan 0.000 0.507 390 A N 2.574 125.377 122.820 -0.029 0.000 1.915 390 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 390 A C 2.528 180.072 177.584 -0.067 0.000 1.198 390 A CA 2.395 54.384 52.037 -0.080 0.000 0.647 390 A CB -1.605 17.285 19.000 -0.184 0.000 0.825 390 A HN 1.199 nan 8.150 nan 0.000 0.456 391 V N -3.011 116.884 119.914 -0.031 0.000 2.720 391 V HA 0.035 4.155 4.120 -0.000 0.000 0.256 391 V C 2.280 178.362 176.094 -0.019 0.000 1.082 391 V CA 1.911 64.201 62.300 -0.016 0.000 1.101 391 V CB -1.277 30.558 31.823 0.019 0.000 0.693 391 V HN 0.598 nan 8.190 nan 0.000 0.479 392 A N -0.072 122.736 122.820 -0.020 0.000 2.132 392 A HA 0.085 4.405 4.320 -0.000 0.000 0.213 392 A C 1.199 178.764 177.584 -0.033 0.000 1.154 392 A CA 0.785 52.809 52.037 -0.021 0.000 0.753 392 A CB -0.299 18.692 19.000 -0.015 0.000 0.826 392 A HN 0.576 nan 8.150 nan 0.000 0.469 393 D N 0.203 120.577 120.400 -0.043 0.000 2.373 393 D HA 0.261 4.901 4.640 -0.000 0.000 0.227 393 D C -0.619 175.640 176.300 -0.069 0.000 1.091 393 D CA -0.409 53.557 54.000 -0.055 0.000 0.840 393 D CB 0.816 41.583 40.800 -0.054 0.000 1.060 393 D HN -0.010 nan 8.370 nan 0.000 0.502 394 D N 1.361 121.714 120.400 -0.079 0.000 2.378 394 D HA -0.081 4.558 4.640 -0.000 0.000 0.227 394 D C 1.266 177.482 176.300 -0.139 0.000 1.012 394 D CA 0.510 54.455 54.000 -0.092 0.000 0.905 394 D CB 0.152 40.901 40.800 -0.086 0.000 0.895 394 D HN 0.346 nan 8.370 nan 0.000 0.532 395 S N -1.556 114.044 115.700 -0.167 0.000 2.572 395 S HA 0.221 4.691 4.470 -0.000 0.000 0.228 395 S C 0.695 175.256 174.600 -0.065 0.000 0.963 395 S CA -0.455 57.592 58.200 -0.254 0.000 0.939 395 S CB 0.793 63.770 63.200 -0.372 0.000 0.804 395 S HN -0.058 nan 8.310 nan 0.000 0.480 396 K N 0.517 120.883 120.400 -0.057 0.000 2.352 396 K HA 0.614 4.934 4.320 -0.000 0.000 0.240 396 K C -0.444 176.117 176.600 -0.065 0.000 1.017 396 K CA -1.191 55.067 56.287 -0.048 0.000 0.851 396 K CB 1.188 33.640 32.500 -0.080 0.000 1.261 396 K HN 0.058 nan 8.250 nan 0.000 0.451 397 L N 0.743 121.904 121.223 -0.103 0.000 3.678 397 L HA -0.298 4.042 4.340 -0.000 0.000 0.425 397 L C -0.417 176.435 176.870 -0.030 0.000 1.240 397 L CA 0.524 55.303 54.840 -0.103 0.000 0.876 397 L CB -1.517 40.471 42.059 -0.120 0.000 1.766 397 L HN 0.505 nan 8.230 nan 0.000 0.917 398 R N 0.247 120.746 120.500 -0.002 0.000 2.368 398 R HA 0.427 4.767 4.340 -0.000 0.000 0.302 398 R C -2.157 174.155 176.300 0.019 0.000 1.002 398 R CA -1.822 54.293 56.100 0.025 0.000 0.929 398 R CB 0.795 31.138 30.300 0.072 0.000 1.073 398 R HN -0.174 nan 8.270 nan 0.000 0.464 399 P HA -0.077 nan 4.420 nan 0.000 0.262 399 P C -0.873 176.430 177.300 0.006 0.000 1.182 399 P CA 0.247 63.356 63.100 0.015 0.000 0.761 399 P CB 0.547 32.258 31.700 0.018 0.000 0.795 400 V N 6.168 126.078 119.914 -0.007 0.000 2.398 400 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 400 V C 0.362 176.448 176.094 -0.015 0.000 1.026 400 V CA -0.255 62.036 62.300 -0.015 0.000 0.868 400 V CB 1.180 32.981 31.823 -0.036 0.000 0.982 400 V HN 0.370 nan 8.190 nan 0.000 0.443 401 I N 5.364 125.931 120.570 -0.004 0.000 2.498 401 I HA 0.635 4.805 4.170 -0.000 0.000 0.290 401 I C -0.798 175.326 176.117 0.012 0.000 1.032 401 I CA -0.431 60.849 61.300 -0.033 0.000 1.073 401 I CB 2.019 40.007 38.000 -0.021 0.000 1.251 401 I HN 0.967 nan 8.210 nan 0.000 0.426 402 H N 3.509 122.532 119.070 -0.078 0.000 3.046 402 H HA 0.659 5.215 4.556 -0.001 0.000 0.363 402 H C -0.586 174.697 175.328 -0.075 0.000 1.203 402 H CA -1.028 54.976 56.048 -0.073 0.000 1.169 402 H CB 0.979 30.690 29.762 -0.084 0.000 1.851 402 H HN 0.680 nan 8.280 nan 0.000 0.546 403 C N 1.698 121.046 119.300 0.080 0.000 2.619 403 C HA 0.555 5.015 4.460 -0.000 0.000 0.073 403 C C 1.932 177.083 174.990 0.269 0.000 2.364 403 C CA -0.146 58.888 59.018 0.027 0.000 1.846 403 C CB 0.109 27.762 27.740 -0.145 0.000 2.824 403 C HN 0.979 nan 8.230 nan 0.000 0.336 404 R N 0.489 121.092 120.500 0.171 0.000 2.055 404 R HA 0.256 4.595 4.340 -0.000 0.000 0.221 404 R C 2.017 178.449 176.300 0.221 0.000 1.154 404 R CA 1.340 57.574 56.100 0.223 0.000 0.975 404 R CB -0.461 29.903 30.300 0.106 0.000 0.869 404 R HN 0.772 nan 8.270 nan 0.000 0.437 405 A N -0.934 121.993 122.820 0.179 0.000 2.252 405 A HA 0.283 4.603 4.320 -0.000 0.000 0.213 405 A C 1.093 178.734 177.584 0.095 0.000 1.188 405 A CA 0.633 52.786 52.037 0.193 0.000 0.863 405 A CB 0.515 19.627 19.000 0.186 0.000 0.893 405 A HN 0.557 nan 8.150 nan 0.000 0.495 406 G N -0.873 107.966 108.800 0.064 0.000 2.137 406 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.237 406 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.237 406 G C 0.817 175.725 174.900 0.014 0.000 1.002 406 G CA 0.869 45.993 45.100 0.041 0.000 0.702 406 G HN 1.621 nan 8.290 nan 0.000 0.515 407 V N -4.057 115.854 119.914 -0.005 0.000 3.497 407 V HA 0.673 4.793 4.120 -0.000 0.000 0.272 407 V C 1.778 177.854 176.094 -0.029 0.000 1.474 407 V CA 1.455 63.747 62.300 -0.014 0.000 1.025 407 V CB -0.019 31.792 31.823 -0.021 0.000 0.820 407 V HN 0.843 nan 8.190 nan 0.000 0.437 408 G N 1.016 109.787 108.800 -0.049 0.000 2.600 408 G HA2 0.099 4.059 3.960 -0.000 0.000 0.225 408 G HA3 0.099 4.059 3.960 -0.000 0.000 0.225 408 G C 1.404 176.274 174.900 -0.049 0.000 1.623 408 G CA 0.402 45.473 45.100 -0.049 0.000 0.903 408 G HN 0.315 nan 8.290 nan 0.000 0.574 409 R N -0.025 120.404 120.500 -0.118 0.000 2.096 409 R HA -0.073 4.267 4.340 -0.000 0.000 0.240 409 R C 2.841 179.060 176.300 -0.134 0.000 1.139 409 R CA 1.999 57.978 56.100 -0.202 0.000 0.952 409 R CB -0.922 29.013 30.300 -0.609 0.000 0.854 409 R HN 0.341 nan 8.270 nan 0.000 0.436 410 T N 0.879 115.362 114.554 -0.118 0.000 2.624 410 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 410 T C 1.959 176.649 174.700 -0.016 0.000 1.041 410 T CA 1.766 63.832 62.100 -0.057 0.000 1.159 410 T CB -0.382 68.468 68.868 -0.030 0.000 0.863 410 T HN 0.459 nan 8.240 nan 0.000 0.434 411 A N 0.777 123.592 122.820 -0.008 0.000 1.930 411 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 411 A C 2.282 179.881 177.584 0.025 0.000 1.175 411 A CA 1.752 53.795 52.037 0.010 0.000 0.627 411 A CB -0.712 18.293 19.000 0.008 0.000 0.815 411 A HN 0.572 nan 8.150 nan 0.000 0.443 412 Q N -1.031 118.791 119.800 0.037 0.000 2.084 412 Q HA -0.187 4.152 4.340 -0.000 0.000 0.202 412 Q C 1.999 178.047 176.000 0.081 0.000 0.978 412 Q CA 1.718 57.565 55.803 0.074 0.000 0.844 412 Q CB -0.200 28.613 28.738 0.126 0.000 0.898 412 Q HN 0.550 nan 8.270 nan 0.000 0.426 413 L N 0.439 121.708 121.223 0.077 0.000 2.056 413 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 413 L C 2.000 178.900 176.870 0.049 0.000 1.078 413 L CA 1.501 56.388 54.840 0.078 0.000 0.749 413 L CB -0.364 41.736 42.059 0.068 0.000 0.901 413 L HN 0.282 nan 8.230 nan 0.000 0.433 414 I N -0.634 119.956 120.570 0.034 0.000 2.286 414 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 414 I C 2.438 178.573 176.117 0.030 0.000 1.115 414 I CA 1.208 62.525 61.300 0.028 0.000 1.392 414 I CB -1.050 36.964 38.000 0.023 0.000 1.065 414 I HN 0.415 nan 8.210 nan 0.000 0.418 415 G N 0.600 109.419 108.800 0.032 0.000 2.440 415 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 415 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 415 G C 1.863 176.781 174.900 0.031 0.000 1.154 415 G CA 0.864 45.982 45.100 0.030 0.000 0.767 415 G HN 0.492 nan 8.290 nan 0.000 0.552 416 A N 0.532 123.375 122.820 0.038 0.000 1.898 416 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 416 A C 2.469 180.071 177.584 0.031 0.000 1.181 416 A CA 1.759 53.818 52.037 0.037 0.000 0.620 416 A CB -0.346 18.682 19.000 0.048 0.000 0.819 416 A HN 0.381 nan 8.150 nan 0.000 0.442 417 M N -0.888 118.732 119.600 0.033 0.000 2.159 417 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 417 M C 2.339 178.653 176.300 0.023 0.000 1.063 417 M CA 1.427 56.744 55.300 0.028 0.000 1.110 417 M CB -0.693 31.924 32.600 0.029 0.000 1.374 417 M HN 0.572 nan 8.290 nan 0.000 0.411 418 C N 0.185 119.498 119.300 0.022 0.000 2.432 418 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 418 C C 2.689 177.689 174.990 0.017 0.000 1.249 418 C CA 0.828 59.857 59.018 0.018 0.000 1.725 418 C CB -0.858 26.892 27.740 0.018 0.000 2.028 418 C HN 0.573 nan 8.230 nan 0.000 0.477 419 M N 1.136 120.747 119.600 0.018 0.000 2.446 419 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 419 M C 1.779 178.088 176.300 0.014 0.000 1.066 419 M CA 0.992 56.302 55.300 0.016 0.000 1.087 419 M CB -0.583 32.027 32.600 0.016 0.000 1.406 419 M HN 0.444 nan 8.290 nan 0.000 0.459 420 N N 0.802 119.511 118.700 0.016 0.000 2.376 420 N HA -0.071 4.669 4.740 -0.000 0.000 0.177 420 N C -0.184 175.334 175.510 0.013 0.000 1.024 420 N CA 0.774 53.833 53.050 0.015 0.000 0.893 420 N CB 0.081 38.579 38.487 0.018 0.000 0.980 420 N HN 0.271 nan 8.380 nan 0.000 0.439 421 D N -0.526 119.882 120.400 0.013 0.000 2.313 421 D HA 0.138 4.777 4.640 -0.000 0.000 0.239 421 D C 1.200 177.505 176.300 0.009 0.000 1.142 421 D CA -0.131 53.875 54.000 0.011 0.000 0.847 421 D CB 0.943 41.750 40.800 0.011 0.000 1.082 421 D HN 0.112 nan 8.370 nan 0.000 0.480 422 S N 4.232 119.937 115.700 0.008 0.000 2.389 422 S HA -0.363 4.107 4.470 -0.000 0.000 0.231 422 S C 1.679 176.282 174.600 0.006 0.000 1.052 422 S CA 0.993 59.197 58.200 0.007 0.000 1.053 422 S CB -0.406 62.797 63.200 0.006 0.000 0.886 422 S HN 0.653 nan 8.310 nan 0.000 0.456 423 R N 1.779 122.283 120.500 0.005 0.000 2.341 423 R HA 0.133 4.473 4.340 -0.000 0.000 0.213 423 R C 0.682 176.985 176.300 0.004 0.000 1.082 423 R CA 0.886 56.988 56.100 0.004 0.000 1.017 423 R CB -0.506 29.796 30.300 0.003 0.000 0.860 423 R HN 0.458 nan 8.270 nan 0.000 0.473 424 N N 0.154 118.858 118.700 0.006 0.000 2.268 424 N HA -0.010 4.730 4.740 -0.000 0.000 0.204 424 N C 1.074 176.588 175.510 0.006 0.000 1.124 424 N CA 0.378 53.431 53.050 0.006 0.000 0.838 424 N CB 0.609 39.101 38.487 0.008 0.000 0.994 424 N HN 0.176 nan 8.380 nan 0.000 0.489 425 S N 1.038 116.741 115.700 0.005 0.000 2.390 425 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 425 S C 1.656 176.258 174.600 0.005 0.000 1.063 425 S CA 1.086 59.289 58.200 0.005 0.000 1.108 425 S CB -0.321 62.881 63.200 0.004 0.000 0.975 425 S HN 0.210 nan 8.310 nan 0.000 0.442 426 Q N 1.090 120.892 119.800 0.004 0.000 2.439 426 Q HA 0.220 4.560 4.340 -0.000 0.000 0.211 426 Q C 0.468 176.471 176.000 0.004 0.000 0.978 426 Q CA 0.369 56.174 55.803 0.004 0.000 0.897 426 Q CB -0.540 28.200 28.738 0.003 0.000 0.956 426 Q HN 0.625 nan 8.270 nan 0.000 0.483 427 L N 2.005 123.231 121.223 0.005 0.000 2.319 427 L HA 0.108 4.448 4.340 -0.000 0.000 0.280 427 L C 0.771 177.646 176.870 0.007 0.000 1.099 427 L CA -0.396 54.447 54.840 0.006 0.000 0.828 427 L CB 0.904 42.967 42.059 0.007 0.000 1.150 427 L HN 0.035 nan 8.230 nan 0.000 0.442 428 S N 2.187 117.891 115.700 0.007 0.000 2.645 428 S HA 0.208 4.678 4.470 -0.000 0.000 0.266 428 S C 1.183 175.788 174.600 0.009 0.000 1.258 428 S CA -0.964 57.240 58.200 0.007 0.000 0.990 428 S CB 1.587 64.791 63.200 0.006 0.000 0.967 428 S HN 0.319 nan 8.310 nan 0.000 0.556 429 V N 1.069 120.989 119.914 0.009 0.000 2.407 429 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 429 V C 2.766 178.866 176.094 0.010 0.000 1.055 429 V CA 2.311 64.618 62.300 0.011 0.000 1.049 429 V CB -1.281 30.549 31.823 0.011 0.000 0.662 429 V HN 1.033 nan 8.190 nan 0.000 0.455 430 E N 0.084 120.289 120.200 0.009 0.000 2.058 430 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 430 E C 1.907 178.512 176.600 0.009 0.000 0.997 430 E CA 1.738 58.144 56.400 0.008 0.000 0.801 430 E CB -0.098 29.606 29.700 0.007 0.000 0.746 430 E HN 0.615 nan 8.360 nan 0.000 0.450 431 D N -0.097 120.308 120.400 0.008 0.000 2.117 431 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 431 D C 2.088 178.394 176.300 0.010 0.000 0.982 431 D CA 1.144 55.149 54.000 0.008 0.000 0.828 431 D CB -0.141 40.663 40.800 0.007 0.000 0.967 431 D HN 0.336 nan 8.370 nan 0.000 0.464 432 M N 0.225 119.832 119.600 0.011 0.000 2.099 432 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 432 M C 2.434 178.743 176.300 0.015 0.000 1.067 432 M CA 0.941 56.249 55.300 0.013 0.000 1.124 432 M CB -0.158 32.450 32.600 0.015 0.000 1.353 432 M HN -0.135 nan 8.290 nan 0.000 0.410 433 V N -0.471 119.451 119.914 0.014 0.000 2.358 433 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 433 V C 2.345 178.448 176.094 0.016 0.000 1.047 433 V CA 1.892 64.201 62.300 0.015 0.000 1.035 433 V CB -0.701 31.131 31.823 0.014 0.000 0.658 433 V HN 0.417 nan 8.190 nan 0.000 0.452 434 S N -0.484 115.224 115.700 0.014 0.000 2.370 434 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 434 S C 2.005 176.614 174.600 0.015 0.000 1.033 434 S CA 1.690 59.898 58.200 0.014 0.000 1.011 434 S CB -0.324 62.883 63.200 0.011 0.000 0.852 434 S HN 0.661 nan 8.310 nan 0.000 0.457 435 Q N 0.316 120.124 119.800 0.014 0.000 2.084 435 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 435 Q C 2.284 178.294 176.000 0.018 0.000 0.978 435 Q CA 1.178 56.989 55.803 0.014 0.000 0.844 435 Q CB -0.273 28.472 28.738 0.012 0.000 0.898 435 Q HN 0.543 nan 8.270 nan 0.000 0.426 436 M N -0.093 119.519 119.600 0.020 0.000 2.108 436 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 436 M C 2.151 178.468 176.300 0.028 0.000 1.066 436 M CA 1.584 56.898 55.300 0.024 0.000 1.107 436 M CB -0.231 32.382 32.600 0.022 0.000 1.356 436 M HN 0.120 nan 8.290 nan 0.000 0.406 437 R N -0.083 120.433 120.500 0.028 0.000 2.075 437 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 437 R C 2.186 178.513 176.300 0.045 0.000 1.126 437 R CA 1.701 57.824 56.100 0.038 0.000 0.963 437 R CB -0.619 29.701 30.300 0.034 0.000 0.858 437 R HN 0.434 nan 8.270 nan 0.000 0.435 438 V N -1.313 118.618 119.914 0.029 0.000 2.970 438 V HA -0.115 4.005 4.120 -0.000 0.000 0.260 438 V C 1.468 177.564 176.094 0.003 0.000 1.100 438 V CA 1.348 63.657 62.300 0.016 0.000 1.122 438 V CB -0.324 31.503 31.823 0.005 0.000 0.721 438 V HN 0.242 nan 8.190 nan 0.000 0.483 439 Q N -0.122 119.687 119.800 0.015 0.000 2.408 439 Q HA 0.178 4.518 4.340 -0.000 0.000 0.205 439 Q C 2.104 178.119 176.000 0.024 0.000 0.919 439 Q CA 0.857 56.669 55.803 0.016 0.000 0.932 439 Q CB 0.406 29.160 28.738 0.026 0.000 1.058 439 Q HN 0.768 nan 8.270 nan 0.000 0.517 440 R N -0.028 120.498 120.500 0.042 0.000 3.275 440 R HA 0.065 4.405 4.340 -0.000 0.000 0.154 440 R C -0.786 175.593 176.300 0.133 0.000 0.843 440 R CA 1.032 57.169 56.100 0.062 0.000 1.027 440 R CB 0.772 31.100 30.300 0.047 0.000 1.423 440 R HN 0.261 nan 8.270 nan 0.000 0.530 441 N N -2.758 116.021 118.700 0.132 0.000 3.533 441 N HA 0.130 4.870 4.740 -0.000 0.000 0.229 441 N C 0.104 175.675 175.510 0.101 0.000 1.418 441 N CA -0.231 52.935 53.050 0.192 0.000 0.880 441 N CB 0.394 38.973 38.487 0.154 0.000 1.415 441 N HN 0.059 nan 8.380 nan 0.000 0.491 442 G N -0.547 108.306 108.800 0.089 0.000 2.535 442 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.218 442 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.218 442 G C 0.572 175.481 174.900 0.015 0.000 1.122 442 G CA 0.870 45.998 45.100 0.047 0.000 0.769 442 G HN 0.609 nan 8.290 nan 0.000 0.549 443 I N 0.293 120.866 120.570 0.004 0.000 3.860 443 I HA 0.222 4.391 4.170 -0.000 0.000 0.319 443 I C 0.736 176.848 176.117 -0.009 0.000 1.279 443 I CA -0.248 61.043 61.300 -0.016 0.000 1.220 443 I CB -0.874 37.103 38.000 -0.039 0.000 1.027 443 I HN 0.071 nan 8.210 nan 0.000 0.428 444 M N 2.549 122.153 119.600 0.007 0.000 2.408 444 M HA -0.007 4.473 4.480 -0.000 0.000 0.363 444 M C 0.436 176.739 176.300 0.005 0.000 1.636 444 M CA 0.714 56.019 55.300 0.008 0.000 1.029 444 M CB -0.240 32.371 32.600 0.019 0.000 2.068 444 M HN 0.035 nan 8.290 nan 0.000 0.466 445 V N 3.609 123.523 119.914 -0.000 0.000 5.149 445 V HA -0.233 3.887 4.120 -0.000 0.000 0.365 445 V C 1.136 177.226 176.094 -0.007 0.000 0.607 445 V CA 0.895 63.196 62.300 0.002 0.000 1.433 445 V CB -1.762 30.067 31.823 0.010 0.000 1.723 445 V HN 1.017 nan 8.190 nan 0.000 0.491 446 Q N 2.121 121.910 119.800 -0.018 0.000 2.137 446 Q HA 0.017 4.357 4.340 -0.000 0.000 0.198 446 Q C 0.929 176.913 176.000 -0.027 0.000 0.960 446 Q CA 1.364 57.147 55.803 -0.033 0.000 0.847 446 Q CB 0.387 29.091 28.738 -0.057 0.000 0.915 446 Q HN 0.799 nan 8.270 nan 0.000 0.448 447 K N 0.278 120.669 120.400 -0.014 0.000 2.267 447 K HA 0.187 4.507 4.320 -0.000 0.000 0.246 447 K C -0.177 176.426 176.600 0.006 0.000 0.954 447 K CA -0.549 55.734 56.287 -0.007 0.000 0.824 447 K CB 1.451 33.949 32.500 -0.003 0.000 1.167 447 K HN -0.034 nan 8.250 nan 0.000 0.431 448 D N 2.106 122.509 120.400 0.004 0.000 2.158 448 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 448 D C 1.405 177.715 176.300 0.017 0.000 0.995 448 D CA 1.887 55.892 54.000 0.009 0.000 0.846 448 D CB 0.306 41.109 40.800 0.005 0.000 0.941 448 D HN 0.684 nan 8.370 nan 0.000 0.456 449 E N 1.035 121.249 120.200 0.023 0.000 2.160 449 E HA -0.231 4.118 4.350 -0.000 0.000 0.195 449 E C 1.874 178.501 176.600 0.045 0.000 0.991 449 E CA 1.011 57.432 56.400 0.034 0.000 0.810 449 E CB -0.346 29.380 29.700 0.043 0.000 0.742 449 E HN 0.342 nan 8.360 nan 0.000 0.466 450 Q N 0.077 119.905 119.800 0.047 0.000 2.137 450 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 450 Q C 2.162 178.187 176.000 0.042 0.000 0.960 450 Q CA 0.837 56.674 55.803 0.057 0.000 0.847 450 Q CB -0.043 28.724 28.738 0.049 0.000 0.915 450 Q HN 0.237 nan 8.270 nan 0.000 0.448 451 L N 1.280 122.520 121.223 0.028 0.000 2.093 451 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 451 L C 1.258 178.141 176.870 0.022 0.000 1.085 451 L CA 1.804 56.657 54.840 0.022 0.000 0.755 451 L CB -0.307 41.761 42.059 0.015 0.000 0.904 451 L HN 0.102 nan 8.230 nan 0.000 0.435 452 D N -0.887 119.526 120.400 0.021 0.000 2.144 452 D HA -0.162 4.477 4.640 -0.000 0.000 0.199 452 D C 2.359 178.671 176.300 0.020 0.000 0.984 452 D CA 1.490 55.501 54.000 0.018 0.000 0.834 452 D CB -0.331 40.478 40.800 0.016 0.000 0.955 452 D HN 0.258 nan 8.370 nan 0.000 0.465 453 V N 0.997 120.928 119.914 0.028 0.000 2.392 453 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 453 V C 2.555 178.665 176.094 0.028 0.000 1.059 453 V CA 1.156 63.474 62.300 0.030 0.000 1.051 453 V CB -0.398 31.454 31.823 0.048 0.000 0.658 453 V HN 0.226 nan 8.190 nan 0.000 0.455 454 L N -1.027 120.213 121.223 0.029 0.000 2.109 454 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 454 L C 2.321 179.203 176.870 0.019 0.000 1.086 454 L CA 1.337 56.193 54.840 0.025 0.000 0.760 454 L CB -0.385 41.689 42.059 0.025 0.000 0.910 454 L HN 0.269 nan 8.230 nan 0.000 0.437 455 I N 0.083 120.663 120.570 0.016 0.000 2.179 455 I HA -0.309 3.860 4.170 -0.000 0.000 0.242 455 I C 2.495 178.619 176.117 0.011 0.000 1.088 455 I CA 1.455 62.763 61.300 0.012 0.000 1.357 455 I CB -0.226 37.780 38.000 0.011 0.000 1.051 455 I HN 0.212 nan 8.210 nan 0.000 0.409 456 K N 0.737 121.143 120.400 0.011 0.000 2.063 456 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 456 K C 2.052 178.657 176.600 0.008 0.000 1.048 456 K CA 1.356 57.648 56.287 0.008 0.000 0.928 456 K CB -0.271 32.233 32.500 0.007 0.000 0.713 456 K HN 0.287 nan 8.250 nan 0.000 0.442 457 L N 0.454 121.684 121.223 0.011 0.000 2.056 457 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 457 L C 2.651 179.527 176.870 0.010 0.000 1.078 457 L CA 1.008 55.855 54.840 0.012 0.000 0.749 457 L CB -0.633 41.436 42.059 0.016 0.000 0.901 457 L HN 0.211 nan 8.230 nan 0.000 0.433 458 A N 0.139 122.965 122.820 0.011 0.000 1.883 458 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 458 A C 2.265 179.853 177.584 0.008 0.000 1.186 458 A CA 2.103 54.146 52.037 0.010 0.000 0.624 458 A CB -0.639 18.367 19.000 0.010 0.000 0.822 458 A HN 0.492 nan 8.150 nan 0.000 0.444 459 E N -0.593 119.611 120.200 0.007 0.000 2.058 459 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 459 E C 1.958 178.561 176.600 0.004 0.000 0.997 459 E CA 1.190 57.593 56.400 0.005 0.000 0.801 459 E CB -0.519 29.184 29.700 0.005 0.000 0.746 459 E HN 0.499 nan 8.360 nan 0.000 0.450 460 G N -0.219 108.583 108.800 0.005 0.000 2.535 460 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 460 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 460 G C 1.204 176.106 174.900 0.004 0.000 1.122 460 G CA 0.561 45.663 45.100 0.004 0.000 0.769 460 G HN 0.332 nan 8.290 nan 0.000 0.549 461 Q N -1.129 118.675 119.800 0.005 0.000 2.281 461 Q HA 0.269 4.609 4.340 -0.000 0.000 0.215 461 Q C 1.587 177.590 176.000 0.005 0.000 0.867 461 Q CA 0.246 56.053 55.803 0.005 0.000 0.940 461 Q CB 0.854 29.596 28.738 0.007 0.000 1.111 461 Q HN 0.404 nan 8.270 nan 0.000 0.513 462 G N 2.616 111.418 108.800 0.004 0.000 2.160 462 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.251 462 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.251 462 G C 0.024 174.926 174.900 0.004 0.000 1.008 462 G CA 0.421 45.523 45.100 0.004 0.000 0.724 462 G HN 0.272 nan 8.290 nan 0.000 0.514 463 R N 1.140 121.643 120.500 0.005 0.000 2.438 463 R HA 0.442 4.782 4.340 -0.000 0.000 0.287 463 R C -1.679 174.625 176.300 0.006 0.000 1.077 463 R CA -1.215 54.889 56.100 0.006 0.000 1.034 463 R CB 0.643 30.947 30.300 0.007 0.000 0.993 463 R HN 0.163 nan 8.270 nan 0.000 0.459 464 P HA -0.002 nan 4.420 nan 0.000 0.271 464 P C 0.282 177.586 177.300 0.006 0.000 1.216 464 P CA -0.017 63.087 63.100 0.005 0.000 0.776 464 P CB 0.861 32.564 31.700 0.004 0.000 0.881 465 L N 1.093 122.320 121.223 0.006 0.000 2.127 465 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 465 L C 1.337 178.210 176.870 0.006 0.000 1.080 465 L CA 1.016 55.860 54.840 0.006 0.000 0.768 465 L CB -0.324 41.739 42.059 0.006 0.000 0.924 465 L HN 0.326 nan 8.230 nan 0.000 0.444 466 L N -0.934 120.292 121.223 0.005 0.000 2.335 466 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 466 L C -0.349 176.524 176.870 0.005 0.000 1.016 466 L CA -0.842 54.001 54.840 0.005 0.000 0.805 466 L CB 0.998 43.059 42.059 0.004 0.000 1.311 466 L HN 0.008 nan 8.230 nan 0.000 0.456 467 N N -0.208 118.495 118.700 0.004 0.000 2.492 467 N HA 0.686 5.426 4.740 -0.000 0.000 0.289 467 N C -0.941 174.571 175.510 0.003 0.000 1.133 467 N CA -0.145 52.908 53.050 0.004 0.000 0.961 467 N CB 1.842 40.331 38.487 0.004 0.000 1.186 467 N HN 0.638 nan 8.380 nan 0.000 0.493 468 S N 0.000 115.702 115.700 0.003 0.000 2.498 468 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 468 S CA 0.000 58.201 58.200 0.002 0.000 1.107 468 S CB 0.000 63.201 63.200 0.002 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517