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 3mtn_1_C DATA FIRST_RESID 210 DATA SEQUENCE GHVGLRNLGN TCFLNAVLQC LSSTRPLRDF CLRRDFRQEV PGGGRAQELT DATA SEQUENCE EAFADVIGAL WHPDSCEAVN PTRFRAVFQK YVPSFSGYSQ QDAQEFLKLL DATA SEQUENCE MERLHLEINR RXXXXXXXXX XXXXXXXXXX XXXXXXXXXX SDDDRANLMW DATA SEQUENCE KRYLEREDSK IVDLFVGQLK SCLKCQACGY RSTTFEVFCD LSLPIPKKGF DATA SEQUENCE XXGKVSLRDC FNLFTKEEEL ESENAPVCDR CRQKTRSTKK LTVQRFPRIL DATA SEQUENCE VLHLNRFSAS RGSIKKSSVG VDFPLQRLSL GDFASXXXXS PVYQLYALCN DATA SEQUENCE HSGSVHYGHY TALCRCQTGW HVYNDSRVSP VSENQVASSE GYVLFYQLM 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 210 G HA2 0.000 nan 3.960 nan 0.000 0.244 210 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 210 G C 0.000 174.571 174.900 -0.548 0.000 0.946 210 G CA 0.000 44.863 45.100 -0.394 0.000 0.502 211 H N 0.240 119.234 119.070 -0.127 0.000 2.524 211 H HA 0.737 5.295 4.556 0.005 0.000 0.353 211 H C -0.949 174.388 175.328 0.016 0.000 1.136 211 H CA -0.756 55.260 56.048 -0.054 0.000 1.193 211 H CB 2.990 32.689 29.762 -0.106 0.000 1.558 211 H HN 0.277 nan 8.280 nan 0.000 0.515 212 V N 1.319 121.353 119.914 0.200 0.000 2.914 212 V HA 0.579 4.702 4.120 0.005 0.000 0.314 212 V C 0.391 176.610 176.094 0.209 0.000 1.084 212 V CA -0.450 61.933 62.300 0.138 0.000 0.963 212 V CB 2.380 34.237 31.823 0.058 0.000 1.025 212 V HN 0.965 nan 8.190 nan 0.000 0.432 213 G N 2.787 111.685 108.800 0.163 0.000 2.583 213 G HA2 0.672 4.635 3.960 0.005 0.000 0.280 213 G HA3 0.672 4.635 3.960 0.005 0.000 0.280 213 G C -1.229 173.728 174.900 0.096 0.000 1.376 213 G CA -0.646 44.563 45.100 0.180 0.000 1.043 213 G HN 0.607 nan 8.290 nan 0.000 0.538 214 L N -0.058 121.212 121.223 0.079 0.000 2.362 214 L HA 0.475 4.817 4.340 0.005 0.000 0.271 214 L C 0.505 177.403 176.870 0.047 0.000 1.002 214 L CA -0.929 53.934 54.840 0.038 0.000 0.818 214 L CB 2.151 44.210 42.059 0.000 0.000 1.298 214 L HN 0.345 nan 8.230 nan 0.000 0.420 215 R N 1.574 122.099 120.500 0.042 0.000 2.734 215 R HA 0.076 4.419 4.340 0.005 0.000 0.266 215 R C -0.362 175.967 176.300 0.049 0.000 1.044 215 R CA -0.141 55.988 56.100 0.049 0.000 1.128 215 R CB 0.429 30.759 30.300 0.051 0.000 1.010 215 R HN 0.519 nan 8.270 nan 0.000 0.461 216 N N 2.658 121.396 118.700 0.062 0.000 2.419 216 N HA 0.111 4.854 4.740 0.005 0.000 0.277 216 N C 0.328 175.893 175.510 0.090 0.000 1.006 216 N CA -0.147 52.947 53.050 0.073 0.000 0.923 216 N CB 1.082 39.627 38.487 0.096 0.000 1.140 216 N HN 0.446 nan 8.380 nan 0.000 0.488 217 L N 1.929 123.220 121.223 0.113 0.000 2.640 217 L HA 0.377 4.720 4.340 0.005 0.000 0.230 217 L C 0.741 177.789 176.870 0.296 0.000 1.123 217 L CA -0.139 54.806 54.840 0.175 0.000 0.900 217 L CB 0.149 42.305 42.059 0.163 0.000 1.146 217 L HN 0.771 nan 8.230 nan 0.000 0.484 218 G N 0.376 109.325 108.800 0.248 0.000 2.491 218 G HA2 -0.154 3.809 3.960 0.005 0.000 0.508 218 G HA3 -0.154 3.809 3.960 0.005 0.000 0.508 218 G C -0.114 175.008 174.900 0.371 0.000 1.143 218 G CA -0.582 44.690 45.100 0.288 0.000 1.277 218 G HN 0.343 nan 8.290 nan 0.000 0.599 219 N N -0.301 118.553 118.700 0.258 0.000 2.738 219 N HA -0.234 4.509 4.740 0.005 0.000 0.249 219 N C 1.149 176.863 175.510 0.340 0.000 1.047 219 N CA 1.532 54.760 53.050 0.295 0.000 0.707 219 N CB -0.511 38.154 38.487 0.296 0.000 0.937 219 N HN 1.270 nan 8.380 nan 0.000 0.545 220 T N -4.346 110.305 114.554 0.161 0.000 3.228 220 T HA 0.194 4.547 4.350 0.005 0.000 0.278 220 T C 1.773 176.250 174.700 -0.372 0.000 1.014 220 T CA 0.130 62.124 62.100 -0.178 0.000 0.904 220 T CB -0.624 68.148 68.868 -0.159 0.000 1.110 220 T HN 0.531 nan 8.240 nan 0.000 0.541 221 C N 0.879 120.160 119.300 -0.031 0.000 2.432 221 C HA 0.141 4.604 4.460 0.005 0.000 0.282 221 C C 2.207 177.147 174.990 -0.085 0.000 1.388 221 C CA 0.014 59.023 59.018 -0.014 0.000 1.777 221 C CB -2.265 25.541 27.740 0.110 0.000 1.882 221 C HN 0.694 nan 8.230 nan 0.000 0.520 222 F N 1.375 121.306 119.950 -0.032 0.000 2.293 222 F HA 0.079 4.609 4.527 0.005 0.000 0.300 222 F C 2.004 177.557 175.800 -0.412 0.000 1.086 222 F CA 1.097 58.919 58.000 -0.296 0.000 1.375 222 F CB -0.874 37.987 39.000 -0.232 0.000 1.045 222 F HN 0.272 nan 8.300 nan 0.000 0.516 223 L N 0.971 121.295 121.223 -1.499 0.000 2.049 223 L HA -0.080 4.263 4.340 0.005 0.000 0.203 223 L C 2.105 178.678 176.870 -0.494 0.000 1.074 223 L CA 1.481 55.534 54.840 -1.311 0.000 0.749 223 L CB -0.626 40.635 42.059 -1.330 0.000 0.907 223 L HN 0.018 nan 8.230 nan 0.000 0.439 224 N N 0.780 119.263 118.700 -0.362 0.000 2.120 224 N HA -0.168 4.574 4.740 0.005 0.000 0.188 224 N C 1.821 177.269 175.510 -0.104 0.000 1.024 224 N CA 1.601 54.553 53.050 -0.165 0.000 0.852 224 N CB -0.685 37.748 38.487 -0.090 0.000 1.003 224 N HN 0.512 nan 8.380 nan 0.000 0.424 225 A N 0.656 123.421 122.820 -0.091 0.000 1.902 225 A HA -0.074 4.249 4.320 0.005 0.000 0.217 225 A C 2.483 180.061 177.584 -0.010 0.000 1.181 225 A CA 1.380 53.409 52.037 -0.013 0.000 0.623 225 A CB -0.810 18.215 19.000 0.042 0.000 0.818 225 A HN 0.116 nan 8.150 nan 0.000 0.443 226 V N -0.496 119.425 119.914 0.012 0.000 2.307 226 V HA -0.188 3.935 4.120 0.005 0.000 0.245 226 V C 2.483 178.623 176.094 0.077 0.000 1.045 226 V CA 1.732 64.115 62.300 0.138 0.000 1.024 226 V CB -0.697 31.370 31.823 0.407 0.000 0.651 226 V HN 0.486 nan 8.190 nan 0.000 0.449 227 L N -0.153 121.105 121.223 0.058 0.000 2.012 227 L HA -0.194 4.149 4.340 0.005 0.000 0.210 227 L C 2.596 179.391 176.870 -0.126 0.000 1.073 227 L CA 1.885 56.714 54.840 -0.018 0.000 0.748 227 L CB -1.025 40.972 42.059 -0.104 0.000 0.891 227 L HN 0.328 nan 8.230 nan 0.000 0.431 228 Q N -1.437 118.258 119.800 -0.175 0.000 2.135 228 Q HA -0.218 4.125 4.340 0.005 0.000 0.204 228 Q C 2.465 178.280 176.000 -0.309 0.000 0.981 228 Q CA 1.915 57.534 55.803 -0.308 0.000 0.856 228 Q CB -0.816 27.683 28.738 -0.399 0.000 0.902 228 Q HN 0.561 nan 8.270 nan 0.000 0.425 229 C N 0.373 119.495 119.300 -0.296 0.000 2.436 229 C HA -0.108 4.355 4.460 0.005 0.000 0.277 229 C C 2.899 177.652 174.990 -0.394 0.000 1.241 229 C CA 0.409 59.126 59.018 -0.503 0.000 1.721 229 C CB -1.211 25.961 27.740 -0.947 0.000 2.043 229 C HN 0.445 nan 8.230 nan 0.000 0.472 230 L N 0.827 121.920 121.223 -0.216 0.000 2.012 230 L HA -0.181 4.162 4.340 0.005 0.000 0.210 230 L C 2.796 179.691 176.870 0.041 0.000 1.073 230 L CA 1.979 56.848 54.840 0.048 0.000 0.748 230 L CB -0.937 41.277 42.059 0.257 0.000 0.891 230 L HN 0.419 nan 8.230 nan 0.000 0.431 231 S N -0.497 115.166 115.700 -0.062 0.000 2.402 231 S HA -0.208 4.264 4.470 0.005 0.000 0.233 231 S C 1.971 176.551 174.600 -0.034 0.000 1.030 231 S CA 1.932 60.081 58.200 -0.085 0.000 1.003 231 S CB -0.192 62.918 63.200 -0.150 0.000 0.813 231 S HN 0.455 nan 8.310 nan 0.000 0.477 232 S N 0.651 116.327 115.700 -0.040 0.000 2.561 232 S HA 0.074 4.547 4.470 0.005 0.000 0.225 232 S C 0.538 175.173 174.600 0.058 0.000 0.977 232 S CA 0.384 58.599 58.200 0.026 0.000 0.926 232 S CB -0.060 63.169 63.200 0.048 0.000 0.769 232 S HN 0.589 nan 8.310 nan 0.000 0.533 233 T N 2.726 117.327 114.554 0.079 0.000 2.863 233 T HA 0.278 4.631 4.350 0.005 0.000 0.299 233 T C 1.009 175.671 174.700 -0.063 0.000 0.973 233 T CA -0.334 61.761 62.100 -0.008 0.000 0.994 233 T CB 0.947 69.943 68.868 0.214 0.000 0.961 233 T HN 0.152 nan 8.240 nan 0.000 0.552 234 R N 3.724 124.130 120.500 -0.156 0.000 2.122 234 R HA -0.116 4.227 4.340 0.005 0.000 0.236 234 R C -0.394 175.873 176.300 -0.054 0.000 1.129 234 R CA 2.074 58.117 56.100 -0.094 0.000 0.925 234 R CB -0.916 29.317 30.300 -0.112 0.000 0.850 234 R HN 0.459 nan 8.270 nan 0.000 0.431 235 P HA -0.168 nan 4.420 nan 0.000 0.217 235 P C 1.258 178.575 177.300 0.027 0.000 1.150 235 P CA 1.049 64.127 63.100 -0.037 0.000 0.832 235 P CB -0.039 31.611 31.700 -0.085 0.000 0.787 236 L N 0.076 121.320 121.223 0.035 0.000 2.056 236 L HA -0.047 4.296 4.340 0.005 0.000 0.207 236 L C 2.779 179.782 176.870 0.222 0.000 1.078 236 L CA 1.711 56.645 54.840 0.157 0.000 0.749 236 L CB -1.118 41.074 42.059 0.222 0.000 0.901 236 L HN -0.220 nan 8.230 nan 0.000 0.433 237 R N -0.527 120.035 120.500 0.103 0.000 2.070 237 R HA -0.178 4.165 4.340 0.005 0.000 0.233 237 R C 1.906 178.182 176.300 -0.039 0.000 1.137 237 R CA 2.020 58.130 56.100 0.018 0.000 0.945 237 R CB -0.429 29.846 30.300 -0.041 0.000 0.845 237 R HN 0.370 nan 8.270 nan 0.000 0.430 238 D N 0.094 120.462 120.400 -0.054 0.000 2.133 238 D HA -0.201 4.441 4.640 0.005 0.000 0.195 238 D C 1.555 177.852 176.300 -0.005 0.000 0.997 238 D CA 1.180 55.120 54.000 -0.101 0.000 0.840 238 D CB -0.432 40.328 40.800 -0.068 0.000 0.947 238 D HN 0.216 nan 8.370 nan 0.000 0.452 239 F N 0.949 120.879 119.950 -0.033 0.000 2.120 239 F HA -0.280 4.250 4.527 0.005 0.000 0.300 239 F C 2.182 178.043 175.800 0.102 0.000 1.095 239 F CA 1.204 59.225 58.000 0.035 0.000 1.249 239 F CB -0.245 38.810 39.000 0.092 0.000 0.995 239 F HN 0.018 nan 8.300 nan 0.000 0.480 240 C N 0.074 119.484 119.300 0.183 0.000 2.500 240 C HA -0.053 4.410 4.460 0.005 0.000 0.279 240 C C 2.785 177.773 174.990 -0.003 0.000 1.288 240 C CA 0.624 59.760 59.018 0.196 0.000 1.710 240 C CB -1.295 26.564 27.740 0.198 0.000 2.052 240 C HN 0.489 nan 8.230 nan 0.000 0.488 241 L N 0.561 121.702 121.223 -0.136 0.000 2.013 241 L HA -0.215 4.128 4.340 0.005 0.000 0.212 241 L C 2.699 179.423 176.870 -0.243 0.000 1.073 241 L CA 1.697 56.387 54.840 -0.250 0.000 0.753 241 L CB -0.608 41.166 42.059 -0.475 0.000 0.890 241 L HN 0.365 nan 8.230 nan 0.000 0.432 242 R N -0.313 120.037 120.500 -0.250 0.000 2.316 242 R HA 0.006 4.349 4.340 0.005 0.000 0.202 242 R C 0.197 176.274 176.300 -0.372 0.000 1.029 242 R CA -0.056 55.885 56.100 -0.265 0.000 1.018 242 R CB 0.040 30.209 30.300 -0.218 0.000 0.888 242 R HN 0.176 nan 8.270 nan 0.000 0.471 243 R N 0.731 120.939 120.500 -0.487 0.000 3.516 243 R HA -0.198 4.145 4.340 0.005 0.000 0.271 243 R C -0.320 175.344 176.300 -1.061 0.000 1.098 243 R CA 0.809 56.355 56.100 -0.923 0.000 0.732 243 R CB -2.278 27.637 30.300 -0.642 0.000 1.152 243 R HN 0.370 nan 8.270 nan 0.000 0.455 244 D N 0.145 119.980 120.400 -0.941 0.000 2.178 244 D HA -0.141 4.502 4.640 0.005 0.000 0.201 244 D C 1.770 177.700 176.300 -0.616 0.000 0.980 244 D CA 1.565 55.146 54.000 -0.699 0.000 0.842 244 D CB -0.285 40.172 40.800 -0.572 0.000 0.948 244 D HN 0.543 nan 8.370 nan 0.000 0.472 245 F N 0.869 120.409 119.950 -0.685 0.000 2.307 245 F HA -0.006 4.523 4.527 0.005 0.000 0.301 245 F C 2.178 177.927 175.800 -0.086 0.000 1.076 245 F CA 0.397 58.282 58.000 -0.193 0.000 1.383 245 F CB -0.763 38.195 39.000 -0.069 0.000 1.055 245 F HN -0.243 nan 8.300 nan 0.000 0.526 246 R N 0.498 120.748 120.500 -0.417 0.000 2.091 246 R HA -0.121 4.222 4.340 0.005 0.000 0.238 246 R C 2.299 178.542 176.300 -0.095 0.000 1.136 246 R CA 1.807 57.785 56.100 -0.202 0.000 0.959 246 R CB -0.426 29.684 30.300 -0.318 0.000 0.856 246 R HN 0.370 nan 8.270 nan 0.000 0.437 247 Q N 0.023 119.753 119.800 -0.116 0.000 2.250 247 Q HA -0.035 4.308 4.340 0.005 0.000 0.200 247 Q C 1.725 177.721 176.000 -0.007 0.000 0.941 247 Q CA 0.824 56.591 55.803 -0.060 0.000 0.872 247 Q CB 0.164 28.859 28.738 -0.072 0.000 0.965 247 Q HN 0.456 nan 8.270 nan 0.000 0.480 248 E N 1.209 121.429 120.200 0.035 0.000 2.118 248 E HA -0.077 4.276 4.350 0.005 0.000 0.195 248 E C 1.202 177.830 176.600 0.047 0.000 0.992 248 E CA 0.786 57.231 56.400 0.075 0.000 0.804 248 E CB -0.268 29.534 29.700 0.170 0.000 0.741 248 E HN 0.243 nan 8.360 nan 0.000 0.458 249 V N 0.418 120.358 119.914 0.043 0.000 2.834 249 V HA 0.271 4.394 4.120 0.005 0.000 0.301 249 V C -1.920 174.177 176.094 0.004 0.000 1.066 249 V CA -1.822 60.490 62.300 0.020 0.000 1.052 249 V CB 0.728 32.566 31.823 0.026 0.000 1.021 249 V HN -0.115 nan 8.190 nan 0.000 0.480 250 P HA 0.316 nan 4.420 nan 0.000 0.293 250 P C 0.424 177.719 177.300 -0.008 0.000 1.298 250 P CA 0.076 63.171 63.100 -0.009 0.000 0.757 250 P CB 0.234 31.925 31.700 -0.015 0.000 1.262 251 G N -2.560 106.234 108.800 -0.010 0.000 2.683 251 G HA2 0.351 4.314 3.960 0.005 0.000 0.260 251 G HA3 0.351 4.314 3.960 0.005 0.000 0.260 251 G C 0.841 175.736 174.900 -0.008 0.000 1.238 251 G CA 0.157 45.252 45.100 -0.009 0.000 0.934 251 G HN 0.847 nan 8.290 nan 0.000 0.534 252 G N -1.812 106.984 108.800 -0.007 0.000 2.268 252 G HA2 0.242 4.205 3.960 0.005 0.000 0.240 252 G HA3 0.242 4.205 3.960 0.005 0.000 0.240 252 G C 1.314 176.213 174.900 -0.002 0.000 1.010 252 G CA 0.969 46.066 45.100 -0.005 0.000 0.618 252 G HN 2.739 nan 8.290 nan 0.000 0.516 253 G N -0.157 108.643 108.800 -0.001 0.000 2.689 253 G HA2 0.138 4.101 3.960 0.005 0.000 0.273 253 G HA3 0.138 4.101 3.960 0.005 0.000 0.273 253 G C -0.031 174.874 174.900 0.009 0.000 1.062 253 G CA 0.953 46.056 45.100 0.005 0.000 1.279 253 G HN 1.718 nan 8.290 nan 0.000 0.547 254 R N 0.814 121.319 120.500 0.009 0.000 2.640 254 R HA 0.503 4.846 4.340 0.005 0.000 0.270 254 R C 0.867 177.179 176.300 0.020 0.000 1.024 254 R CA 0.837 56.942 56.100 0.008 0.000 1.085 254 R CB 0.324 30.626 30.300 0.004 0.000 0.963 254 R HN 1.476 nan 8.270 nan 0.000 0.426 255 A N 4.604 127.434 122.820 0.016 0.000 2.320 255 A HA 0.246 4.569 4.320 0.005 0.000 0.287 255 A C -0.608 176.978 177.584 0.004 0.000 1.181 255 A CA -0.463 51.590 52.037 0.027 0.000 0.831 255 A CB 0.457 19.482 19.000 0.043 0.000 1.102 255 A HN 0.876 nan 8.150 nan 0.000 0.513 256 Q N 1.979 121.789 119.800 0.017 0.000 2.506 256 Q HA 0.127 4.470 4.340 0.005 0.000 0.380 256 Q C 0.490 176.472 176.000 -0.030 0.000 0.867 256 Q CA -0.193 55.596 55.803 -0.024 0.000 1.093 256 Q CB 0.809 29.578 28.738 0.051 0.000 1.388 256 Q HN 0.974 nan 8.270 nan 0.000 0.400 257 E N 0.813 120.992 120.200 -0.034 0.000 2.077 257 E HA -0.202 4.151 4.350 0.005 0.000 0.193 257 E C 1.454 178.049 176.600 -0.009 0.000 0.989 257 E CA 0.996 57.411 56.400 0.025 0.000 0.800 257 E CB 0.305 30.089 29.700 0.140 0.000 0.746 257 E HN 0.387 nan 8.360 nan 0.000 0.452 258 L N 0.281 121.401 121.223 -0.173 0.000 2.179 258 L HA -0.048 4.295 4.340 0.005 0.000 0.208 258 L C 2.144 179.037 176.870 0.038 0.000 1.096 258 L CA 1.603 56.390 54.840 -0.088 0.000 0.779 258 L CB -0.300 41.588 42.059 -0.285 0.000 0.922 258 L HN 0.057 nan 8.230 nan 0.000 0.443 259 T N -0.933 113.545 114.554 -0.128 0.000 2.857 259 T HA -0.081 4.272 4.350 0.005 0.000 0.266 259 T C 1.697 176.291 174.700 -0.176 0.000 1.048 259 T CA 1.050 62.988 62.100 -0.271 0.000 1.139 259 T CB -0.109 68.331 68.868 -0.714 0.000 0.874 259 T HN 0.291 nan 8.240 nan 0.000 0.455 260 E N 1.454 121.638 120.200 -0.028 0.000 2.077 260 E HA -0.032 4.321 4.350 0.005 0.000 0.193 260 E C 2.589 179.284 176.600 0.158 0.000 0.989 260 E CA 1.184 57.671 56.400 0.145 0.000 0.800 260 E CB -0.438 29.358 29.700 0.161 0.000 0.746 260 E HN 0.502 nan 8.360 nan 0.000 0.452 261 A N 0.812 123.748 122.820 0.193 0.000 1.898 261 A HA -0.158 4.165 4.320 0.005 0.000 0.216 261 A C 2.076 179.853 177.584 0.321 0.000 1.181 261 A CA 1.167 53.372 52.037 0.280 0.000 0.620 261 A CB -0.812 18.398 19.000 0.349 0.000 0.819 261 A HN 0.287 nan 8.150 nan 0.000 0.442 262 F N 1.099 121.170 119.950 0.202 0.000 2.171 262 F HA -0.065 4.465 4.527 0.005 0.000 0.300 262 F C 2.415 178.151 175.800 -0.106 0.000 1.090 262 F CA 1.171 59.137 58.000 -0.055 0.000 1.293 262 F CB -0.326 38.681 39.000 0.012 0.000 1.013 262 F HN 0.239 nan 8.300 nan 0.000 0.486 263 A N 0.016 122.827 122.820 -0.016 0.000 1.898 263 A HA -0.152 4.170 4.320 0.005 0.000 0.216 263 A C 1.934 179.454 177.584 -0.106 0.000 1.181 263 A CA 1.799 53.798 52.037 -0.063 0.000 0.620 263 A CB -1.001 18.114 19.000 0.191 0.000 0.819 263 A HN 0.414 nan 8.150 nan 0.000 0.442 264 D N -0.057 120.327 120.400 -0.026 0.000 2.116 264 D HA -0.134 4.509 4.640 0.005 0.000 0.193 264 D C 2.065 178.322 176.300 -0.073 0.000 0.998 264 D CA 1.621 55.613 54.000 -0.014 0.000 0.836 264 D CB -0.497 40.331 40.800 0.046 0.000 0.951 264 D HN 0.231 nan 8.370 nan 0.000 0.449 265 V N 1.284 121.104 119.914 -0.156 0.000 2.295 265 V HA -0.211 3.912 4.120 0.005 0.000 0.246 265 V C 2.450 178.393 176.094 -0.252 0.000 1.049 265 V CA 0.970 63.142 62.300 -0.214 0.000 1.024 265 V CB -0.341 31.268 31.823 -0.356 0.000 0.648 265 V HN 0.172 nan 8.190 nan 0.000 0.447 266 I N 1.380 121.705 120.570 -0.407 0.000 2.264 266 I HA -0.197 3.976 4.170 0.005 0.000 0.248 266 I C 2.582 178.622 176.117 -0.129 0.000 1.111 266 I CA 2.072 63.165 61.300 -0.345 0.000 1.382 266 I CB -1.960 35.730 38.000 -0.517 0.000 1.060 266 I HN 0.397 nan 8.210 nan 0.000 0.418 267 G N 0.608 109.349 108.800 -0.098 0.000 2.433 267 G HA2 -0.200 3.763 3.960 0.005 0.000 0.216 267 G HA3 -0.200 3.763 3.960 0.005 0.000 0.216 267 G C 1.878 176.846 174.900 0.113 0.000 1.186 267 G CA 1.091 46.202 45.100 0.019 0.000 0.779 267 G HN 0.484 nan 8.290 nan 0.000 0.543 268 A N 0.601 123.445 122.820 0.041 0.000 1.958 268 A HA -0.025 4.298 4.320 0.005 0.000 0.221 268 A C 2.365 179.983 177.584 0.056 0.000 1.178 268 A CA 1.465 53.530 52.037 0.046 0.000 0.642 268 A CB -0.437 18.570 19.000 0.012 0.000 0.816 268 A HN 0.382 nan 8.150 nan 0.000 0.453 269 L N -2.969 118.279 121.223 0.043 0.000 2.465 269 L HA -0.026 4.316 4.340 0.005 0.000 0.224 269 L C 0.963 177.913 176.870 0.134 0.000 1.145 269 L CA -0.161 54.711 54.840 0.052 0.000 0.834 269 L CB -0.135 41.917 42.059 -0.012 0.000 0.944 269 L HN 0.681 nan 8.230 nan 0.000 0.451 270 W N 0.057 121.347 121.300 -0.017 0.000 2.433 270 W HA 0.303 4.966 4.660 0.005 0.000 0.315 270 W C 0.131 176.713 176.519 0.104 0.000 1.087 270 W CA -0.526 56.836 57.345 0.029 0.000 1.205 270 W CB 0.327 29.767 29.460 -0.035 0.000 1.288 270 W HN 0.063 nan 8.180 nan 0.000 0.504 271 H N 3.443 121.952 119.070 -0.934 0.000 2.499 271 H HA -0.159 4.400 4.556 0.005 0.000 0.321 271 H C -2.235 172.847 175.328 -0.409 0.000 1.026 271 H CA 0.732 56.261 56.048 -0.865 0.000 1.077 271 H CB -1.395 27.527 29.762 -1.401 0.000 1.612 271 H HN 0.231 nan 8.280 nan 0.000 0.374 272 P HA 0.125 nan 4.420 nan 0.000 0.279 272 P C 0.627 177.846 177.300 -0.135 0.000 1.239 272 P CA -0.321 62.710 63.100 -0.115 0.000 0.789 272 P CB 1.078 32.731 31.700 -0.079 0.000 0.933 273 D N -0.355 119.992 120.400 -0.088 0.000 2.389 273 D HA -0.007 4.636 4.640 0.005 0.000 0.206 273 D C 0.270 176.533 176.300 -0.061 0.000 1.055 273 D CA 0.158 54.108 54.000 -0.083 0.000 0.856 273 D CB -0.092 40.672 40.800 -0.060 0.000 0.957 273 D HN 0.342 nan 8.370 nan 0.000 0.509 274 S N -1.660 114.012 115.700 -0.046 0.000 2.677 274 S HA 0.380 4.853 4.470 0.005 0.000 0.304 274 S C 0.750 175.333 174.600 -0.028 0.000 1.108 274 S CA -0.677 57.505 58.200 -0.031 0.000 0.944 274 S CB 1.412 64.602 63.200 -0.016 0.000 1.127 274 S HN 0.125 nan 8.310 nan 0.000 0.511 275 C N 0.900 120.189 119.300 -0.017 0.000 2.500 275 C HA 0.193 4.656 4.460 0.005 0.000 0.273 275 C C 0.911 175.904 174.990 0.005 0.000 1.428 275 C CA 0.094 59.107 59.018 -0.008 0.000 1.766 275 C CB -1.569 26.168 27.740 -0.005 0.000 1.817 275 C HN 0.799 nan 8.230 nan 0.000 0.543 276 E N 1.470 121.673 120.200 0.005 0.000 2.529 276 E HA 0.151 4.504 4.350 0.005 0.000 0.259 276 E C 0.366 176.980 176.600 0.023 0.000 0.966 276 E CA 0.287 56.695 56.400 0.014 0.000 0.937 276 E CB 0.623 30.330 29.700 0.012 0.000 0.923 276 E HN 0.575 nan 8.360 nan 0.000 0.468 277 A N 3.504 126.343 122.820 0.031 0.000 2.462 277 A HA 0.163 4.486 4.320 0.005 0.000 0.243 277 A C 0.225 177.829 177.584 0.034 0.000 1.076 277 A CA -0.438 51.623 52.037 0.040 0.000 0.773 277 A CB 0.530 19.557 19.000 0.045 0.000 1.010 277 A HN 0.392 nan 8.150 nan 0.000 0.493 278 V N 2.280 122.214 119.914 0.033 0.000 2.649 278 V HA 0.137 4.260 4.120 0.005 0.000 0.292 278 V C 0.514 176.625 176.094 0.029 0.000 1.055 278 V CA -0.149 62.166 62.300 0.025 0.000 1.023 278 V CB 1.263 33.092 31.823 0.011 0.000 0.992 278 V HN 0.989 nan 8.190 nan 0.000 0.480 279 N N 5.512 124.233 118.700 0.035 0.000 2.469 279 N HA 0.451 5.194 4.740 0.005 0.000 0.253 279 N C -2.161 173.385 175.510 0.061 0.000 0.970 279 N CA -1.469 51.610 53.050 0.048 0.000 0.940 279 N CB 1.716 40.234 38.487 0.052 0.000 1.128 279 N HN 0.347 nan 8.380 nan 0.000 0.503 280 P HA 0.214 nan 4.420 nan 0.000 0.248 280 P C 0.221 177.625 177.300 0.173 0.000 1.708 280 P CA -0.199 62.974 63.100 0.122 0.000 1.062 280 P CB 0.457 32.217 31.700 0.100 0.000 1.562 281 T N 0.309 114.941 114.554 0.130 0.000 2.652 281 T HA -0.204 4.149 4.350 0.005 0.000 0.267 281 T C 1.912 176.693 174.700 0.136 0.000 1.039 281 T CA 1.661 63.834 62.100 0.122 0.000 1.153 281 T CB -0.237 68.691 68.868 0.099 0.000 0.863 281 T HN 0.148 nan 8.240 nan 0.000 0.428 282 R N 0.787 121.372 120.500 0.143 0.000 2.094 282 R HA -0.097 4.246 4.340 0.005 0.000 0.239 282 R C 2.051 178.463 176.300 0.186 0.000 1.137 282 R CA 1.661 57.847 56.100 0.145 0.000 0.943 282 R CB -1.174 29.207 30.300 0.136 0.000 0.850 282 R HN 0.407 nan 8.270 nan 0.000 0.433 283 F N 1.459 121.475 119.950 0.109 0.000 2.065 283 F HA -0.228 4.302 4.527 0.005 0.000 0.298 283 F C 2.410 178.334 175.800 0.208 0.000 1.112 283 F CA 2.155 60.245 58.000 0.149 0.000 1.212 283 F CB -0.470 38.604 39.000 0.123 0.000 0.975 283 F HN 0.019 nan 8.300 nan 0.000 0.476 284 R N 0.891 121.416 120.500 0.042 0.000 2.091 284 R HA -0.181 4.161 4.340 0.005 0.000 0.238 284 R C 2.278 178.605 176.300 0.045 0.000 1.136 284 R CA 1.486 57.584 56.100 -0.004 0.000 0.959 284 R CB -1.013 29.346 30.300 0.099 0.000 0.856 284 R HN 0.447 nan 8.270 nan 0.000 0.437 285 A N 0.344 123.198 122.820 0.057 0.000 1.883 285 A HA -0.132 4.191 4.320 0.005 0.000 0.217 285 A C 2.421 180.034 177.584 0.048 0.000 1.186 285 A CA 1.866 53.936 52.037 0.054 0.000 0.624 285 A CB -0.678 18.357 19.000 0.059 0.000 0.822 285 A HN 0.220 nan 8.150 nan 0.000 0.444 286 V N -1.286 118.657 119.914 0.049 0.000 2.295 286 V HA -0.234 3.889 4.120 0.005 0.000 0.246 286 V C 2.275 178.447 176.094 0.130 0.000 1.049 286 V CA 2.078 64.442 62.300 0.107 0.000 1.024 286 V CB -1.018 30.884 31.823 0.131 0.000 0.648 286 V HN 0.618 nan 8.190 nan 0.000 0.447 287 F N 1.897 121.713 119.950 -0.224 0.000 2.095 287 F HA -0.279 4.250 4.527 0.005 0.000 0.298 287 F C 2.677 178.467 175.800 -0.016 0.000 1.104 287 F CA 2.356 60.234 58.000 -0.203 0.000 1.232 287 F CB -0.356 38.387 39.000 -0.427 0.000 0.987 287 F HN 0.328 nan 8.300 nan 0.000 0.475 288 Q N 0.221 120.049 119.800 0.047 0.000 2.436 288 Q HA -0.160 4.182 4.340 0.005 0.000 0.209 288 Q C 2.089 178.030 176.000 -0.097 0.000 0.965 288 Q CA 1.155 56.951 55.803 -0.013 0.000 0.910 288 Q CB -0.574 28.252 28.738 0.145 0.000 0.980 288 Q HN 0.509 nan 8.270 nan 0.000 0.491 289 K N 0.647 120.987 120.400 -0.101 0.000 2.057 289 K HA -0.158 4.165 4.320 0.005 0.000 0.206 289 K C 1.075 177.475 176.600 -0.333 0.000 1.050 289 K CA 1.345 57.506 56.287 -0.210 0.000 0.935 289 K CB -0.045 32.313 32.500 -0.236 0.000 0.715 289 K HN 0.294 nan 8.250 nan 0.000 0.439 290 Y N -0.223 119.928 120.300 -0.248 0.000 2.503 290 Y HA 0.079 4.632 4.550 0.004 0.000 0.278 290 Y C 0.456 176.148 175.900 -0.347 0.000 1.111 290 Y CA -0.042 57.899 58.100 -0.264 0.000 1.270 290 Y CB 0.994 39.303 38.460 -0.252 0.000 1.063 290 Y HN -0.228 nan 8.280 nan 0.000 0.548 291 V N 2.060 121.736 119.914 -0.396 0.000 2.260 291 V HA 0.185 4.308 4.120 0.005 0.000 0.263 291 V C -2.033 173.947 176.094 -0.190 0.000 1.036 291 V CA -1.399 60.657 62.300 -0.408 0.000 0.874 291 V CB 0.886 32.210 31.823 -0.832 0.000 1.116 291 V HN 0.019 nan 8.190 nan 0.000 0.454 292 P HA -0.129 nan 4.420 nan 0.000 0.219 292 P C 1.822 179.154 177.300 0.052 0.000 1.146 292 P CA 1.447 64.530 63.100 -0.028 0.000 0.808 292 P CB 0.158 31.832 31.700 -0.043 0.000 0.779 293 S N -2.093 113.663 115.700 0.094 0.000 2.493 293 S HA -0.111 4.362 4.470 0.005 0.000 0.243 293 S C 1.175 175.933 174.600 0.263 0.000 0.991 293 S CA 0.890 59.187 58.200 0.161 0.000 0.957 293 S CB -1.310 62.002 63.200 0.187 0.000 0.756 293 S HN 0.012 nan 8.310 nan 0.000 0.521 294 F N 2.895 122.874 119.950 0.049 0.000 2.647 294 F HA 0.385 4.915 4.527 0.005 0.000 0.300 294 F C 1.076 176.948 175.800 0.122 0.000 1.106 294 F CA -1.138 56.951 58.000 0.148 0.000 1.313 294 F CB 0.000 39.239 39.000 0.397 0.000 1.007 294 F HN 0.191 nan 8.300 nan 0.000 0.536 295 S N -0.911 114.885 115.700 0.160 0.000 2.652 295 S HA 0.808 5.281 4.470 0.005 0.000 0.270 295 S C 0.630 175.226 174.600 -0.007 0.000 1.243 295 S CA 0.007 58.245 58.200 0.063 0.000 0.999 295 S CB 1.482 64.701 63.200 0.031 0.000 0.973 295 S HN 0.658 nan 8.310 nan 0.000 0.544 296 G N 0.489 109.233 108.800 -0.094 0.000 2.512 296 G HA2 -0.150 3.813 3.960 0.005 0.000 0.210 296 G HA3 -0.150 3.813 3.960 0.005 0.000 0.210 296 G C -0.753 173.977 174.900 -0.283 0.000 1.295 296 G CA -0.190 44.847 45.100 -0.104 0.000 0.934 296 G HN 0.882 nan 8.290 nan 0.000 0.554 297 Y N 1.195 121.539 120.300 0.073 0.000 2.698 297 Y HA 0.559 5.112 4.550 0.005 0.000 0.261 297 Y C 1.401 177.349 175.900 0.081 0.000 1.104 297 Y CA 0.176 58.331 58.100 0.091 0.000 1.145 297 Y CB 0.856 39.361 38.460 0.076 0.000 1.191 297 Y HN 0.498 nan 8.280 nan 0.000 0.564 298 S N 1.506 117.282 115.700 0.127 0.000 2.572 298 S HA 0.078 4.551 4.470 0.005 0.000 0.279 298 S C 0.246 174.890 174.600 0.074 0.000 1.341 298 S CA -0.497 57.741 58.200 0.063 0.000 1.043 298 S CB 0.458 63.630 63.200 -0.047 0.000 0.887 298 S HN 0.365 nan 8.310 nan 0.000 0.516 299 Q N 1.431 121.285 119.800 0.090 0.000 2.394 299 Q HA 0.347 4.690 4.340 0.005 0.000 0.248 299 Q C -0.333 175.597 176.000 -0.117 0.000 0.992 299 Q CA -0.084 55.780 55.803 0.103 0.000 0.888 299 Q CB 0.494 29.344 28.738 0.187 0.000 1.257 299 Q HN 0.464 nan 8.270 nan 0.000 0.462 300 Q N 0.243 119.872 119.800 -0.285 0.000 2.511 300 Q HA 0.197 4.540 4.340 0.005 0.000 0.289 300 Q C -1.771 174.065 176.000 -0.273 0.000 1.021 300 Q CA -0.566 54.858 55.803 -0.632 0.000 0.785 300 Q CB 1.975 29.708 28.738 -1.674 0.000 1.472 300 Q HN 0.561 nan 8.270 nan 0.000 0.411 301 D N 0.270 120.597 120.400 -0.120 0.000 2.256 301 D HA 0.334 4.977 4.640 0.005 0.000 0.250 301 D C -0.042 176.365 176.300 0.179 0.000 1.093 301 D CA 0.379 54.478 54.000 0.165 0.000 0.882 301 D CB 1.869 42.801 40.800 0.220 0.000 1.185 301 D HN 0.674 nan 8.370 nan 0.000 0.437 302 A N 3.732 126.622 122.820 0.116 0.000 1.897 302 A HA -0.231 4.092 4.320 0.005 0.000 0.215 302 A C 1.945 179.659 177.584 0.218 0.000 1.181 302 A CA 1.805 53.861 52.037 0.032 0.000 0.620 302 A CB -0.431 18.291 19.000 -0.464 0.000 0.821 302 A HN 0.681 nan 8.150 nan 0.000 0.443 303 Q N 0.072 119.965 119.800 0.154 0.000 2.187 303 Q HA -0.050 4.293 4.340 0.005 0.000 0.199 303 Q C 1.704 177.689 176.000 -0.026 0.000 0.957 303 Q CA 1.810 57.576 55.803 -0.062 0.000 0.857 303 Q CB -0.468 27.994 28.738 -0.460 0.000 0.929 303 Q HN 0.715 nan 8.270 nan 0.000 0.453 304 E N -0.268 119.991 120.200 0.099 0.000 2.058 304 E HA -0.215 4.138 4.350 0.005 0.000 0.194 304 E C 1.545 178.258 176.600 0.188 0.000 0.997 304 E CA 1.265 57.759 56.400 0.157 0.000 0.801 304 E CB -0.270 29.594 29.700 0.274 0.000 0.746 304 E HN 0.473 nan 8.360 nan 0.000 0.450 305 F N 1.481 121.546 119.950 0.191 0.000 2.025 305 F HA -0.264 4.266 4.527 0.005 0.000 0.297 305 F C 2.166 177.951 175.800 -0.024 0.000 1.132 305 F CA 1.808 59.852 58.000 0.074 0.000 1.191 305 F CB -0.845 38.367 39.000 0.355 0.000 0.963 305 F HN 0.164 nan 8.300 nan 0.000 0.481 306 L N 1.103 122.263 121.223 -0.105 0.000 2.021 306 L HA -0.283 4.060 4.340 0.005 0.000 0.215 306 L C 2.480 179.170 176.870 -0.301 0.000 1.074 306 L CA 2.656 57.343 54.840 -0.256 0.000 0.760 306 L CB -1.057 40.981 42.059 -0.035 0.000 0.889 306 L HN 0.332 nan 8.230 nan 0.000 0.433 307 K N -1.341 118.937 120.400 -0.203 0.000 2.057 307 K HA -0.166 4.157 4.320 0.005 0.000 0.207 307 K C 2.000 178.491 176.600 -0.183 0.000 1.049 307 K CA 1.405 57.581 56.287 -0.185 0.000 0.931 307 K CB -0.146 32.278 32.500 -0.127 0.000 0.714 307 K HN 0.263 nan 8.250 nan 0.000 0.440 308 L N 0.931 122.044 121.223 -0.183 0.000 2.141 308 L HA -0.080 4.263 4.340 0.005 0.000 0.209 308 L C 2.047 178.820 176.870 -0.161 0.000 1.094 308 L CA 1.114 55.854 54.840 -0.166 0.000 0.763 308 L CB -0.696 41.251 42.059 -0.187 0.000 0.908 308 L HN 0.264 nan 8.230 nan 0.000 0.437 309 L N -1.357 119.698 121.223 -0.281 0.000 2.156 309 L HA -0.111 4.232 4.340 0.005 0.000 0.208 309 L C 2.279 178.980 176.870 -0.281 0.000 1.095 309 L CA 1.530 56.207 54.840 -0.272 0.000 0.770 309 L CB -0.273 41.411 42.059 -0.624 0.000 0.914 309 L HN 0.200 nan 8.230 nan 0.000 0.439 310 M N -1.177 118.246 119.600 -0.296 0.000 2.200 310 M HA -0.133 4.350 4.480 0.005 0.000 0.265 310 M C 2.014 178.224 176.300 -0.150 0.000 1.066 310 M CA 1.378 56.518 55.300 -0.266 0.000 1.127 310 M CB -0.451 31.950 32.600 -0.332 0.000 1.379 310 M HN 0.281 nan 8.290 nan 0.000 0.420 311 E N 0.306 120.432 120.200 -0.123 0.000 2.038 311 E HA -0.235 4.118 4.350 0.005 0.000 0.195 311 E C 2.099 178.671 176.600 -0.047 0.000 1.000 311 E CA 1.249 57.617 56.400 -0.052 0.000 0.803 311 E CB -0.170 29.494 29.700 -0.060 0.000 0.750 311 E HN 0.217 nan 8.360 nan 0.000 0.448 312 R N 0.408 120.841 120.500 -0.111 0.000 2.115 312 R HA -0.072 4.271 4.340 0.005 0.000 0.230 312 R C 2.010 178.198 176.300 -0.185 0.000 1.111 312 R CA 0.653 56.661 56.100 -0.154 0.000 0.976 312 R CB -0.343 29.844 30.300 -0.188 0.000 0.870 312 R HN 0.093 nan 8.270 nan 0.000 0.445 313 L N -0.570 120.545 121.223 -0.181 0.000 2.027 313 L HA -0.118 4.225 4.340 0.005 0.000 0.206 313 L C 2.138 178.947 176.870 -0.102 0.000 1.074 313 L CA 2.103 56.827 54.840 -0.193 0.000 0.745 313 L CB -1.067 40.828 42.059 -0.273 0.000 0.898 313 L HN 0.334 nan 8.230 nan 0.000 0.433 314 H N -1.395 117.595 119.070 -0.133 0.000 2.389 314 H HA -0.154 4.404 4.556 0.004 0.000 0.299 314 H C 2.022 177.301 175.328 -0.082 0.000 1.081 314 H CA 1.504 57.499 56.048 -0.088 0.000 1.345 314 H CB -0.089 29.627 29.762 -0.076 0.000 1.393 314 H HN 0.131 nan 8.280 nan 0.000 0.520 315 L N 1.010 122.119 121.223 -0.190 0.000 2.079 315 L HA -0.122 4.221 4.340 0.005 0.000 0.210 315 L C 1.932 178.672 176.870 -0.216 0.000 1.081 315 L CA 1.882 56.588 54.840 -0.224 0.000 0.752 315 L CB -0.690 41.303 42.059 -0.111 0.000 0.896 315 L HN 0.437 nan 8.230 nan 0.000 0.433 316 E N -0.659 119.431 120.200 -0.184 0.000 2.112 316 E HA -0.084 4.269 4.350 0.005 0.000 0.190 316 E C 1.767 178.308 176.600 -0.099 0.000 0.979 316 E CA 1.372 57.683 56.400 -0.149 0.000 0.814 316 E CB -0.031 29.559 29.700 -0.183 0.000 0.762 316 E HN 0.716 nan 8.360 nan 0.000 0.460 317 I N -1.463 119.049 120.570 -0.097 0.000 3.914 317 I HA 0.231 4.404 4.170 0.005 0.000 0.333 317 I C 0.259 176.351 176.117 -0.043 0.000 1.449 317 I CA -0.620 60.688 61.300 0.013 0.000 1.135 317 I CB 0.103 38.194 38.000 0.152 0.000 1.073 317 I HN -0.220 nan 8.210 nan 0.000 0.401 318 N N 2.695 121.272 118.700 -0.205 0.000 2.483 318 N HA 0.062 4.805 4.740 0.005 0.000 0.264 318 N C 0.763 176.211 175.510 -0.104 0.000 1.197 318 N CA 0.351 53.253 53.050 -0.246 0.000 0.927 318 N CB 0.861 39.092 38.487 -0.427 0.000 1.065 318 N HN 0.352 nan 8.380 nan 0.000 0.461 319 R N 1.645 122.108 120.500 -0.062 0.000 2.307 319 R HA 0.075 4.418 4.340 0.005 0.000 0.199 319 R C 0.601 176.871 176.300 -0.050 0.000 1.000 319 R CA 0.502 56.584 56.100 -0.031 0.000 1.023 319 R CB 0.282 30.575 30.300 -0.011 0.000 0.908 319 R HN 0.450 nan 8.270 nan 0.000 0.473 351 D N 1.597 122.041 120.400 0.074 0.000 2.259 351 D HA 0.162 4.805 4.640 0.005 0.000 0.216 351 D C 1.083 177.481 176.300 0.164 0.000 0.961 351 D CA 1.250 55.325 54.000 0.124 0.000 0.878 351 D CB 0.115 40.963 40.800 0.081 0.000 1.009 351 D HN 0.495 nan 8.370 nan 0.000 0.490 352 D N -0.450 119.997 120.400 0.078 0.000 2.323 352 D HA -0.012 4.630 4.640 0.005 0.000 0.209 352 D C 1.029 177.311 176.300 -0.029 0.000 0.973 352 D CA 0.519 54.533 54.000 0.023 0.000 0.874 352 D CB 0.178 40.985 40.800 0.010 0.000 0.930 352 D HN 0.198 nan 8.370 nan 0.000 0.521 353 D N 0.217 120.617 120.400 0.001 0.000 2.123 353 D HA -0.015 4.628 4.640 0.005 0.000 0.200 353 D C 1.701 177.983 176.300 -0.029 0.000 0.976 353 D CA 0.653 54.648 54.000 -0.008 0.000 0.831 353 D CB 0.111 40.920 40.800 0.015 0.000 0.974 353 D HN 0.003 nan 8.370 nan 0.000 0.469 354 R N 0.260 120.759 120.500 -0.001 0.000 2.280 354 R HA 0.125 4.468 4.340 0.005 0.000 0.207 354 R C 1.730 177.839 176.300 -0.318 0.000 1.043 354 R CA 0.585 56.682 56.100 -0.005 0.000 1.006 354 R CB 0.046 30.459 30.300 0.189 0.000 0.885 354 R HN 0.143 nan 8.270 nan 0.000 0.467 355 A N 1.102 123.605 122.820 -0.529 0.000 1.935 355 A HA -0.084 4.239 4.320 0.005 0.000 0.214 355 A C 1.609 178.963 177.584 -0.385 0.000 1.178 355 A CA 0.844 52.313 52.037 -0.946 0.000 0.640 355 A CB -0.107 18.474 19.000 -0.700 0.000 0.825 355 A HN 0.197 nan 8.150 nan 0.000 0.447 356 N N 0.187 118.780 118.700 -0.178 0.000 2.216 356 N HA -0.053 4.690 4.740 0.005 0.000 0.183 356 N C 1.558 177.095 175.510 0.045 0.000 1.017 356 N CA 0.667 53.706 53.050 -0.018 0.000 0.861 356 N CB -0.332 38.150 38.487 -0.008 0.000 0.986 356 N HN 0.315 nan 8.380 nan 0.000 0.428 357 L N 0.365 121.581 121.223 -0.011 0.000 2.056 357 L HA -0.020 4.322 4.340 0.005 0.000 0.207 357 L C 1.589 178.480 176.870 0.036 0.000 1.078 357 L CA 1.358 56.208 54.840 0.018 0.000 0.749 357 L CB -0.420 41.646 42.059 0.012 0.000 0.901 357 L HN 0.138 nan 8.230 nan 0.000 0.433 358 M N -1.820 117.784 119.600 0.006 0.000 2.175 358 M HA -0.256 4.227 4.480 0.005 0.000 0.264 358 M C 2.107 178.489 176.300 0.136 0.000 1.063 358 M CA 1.165 56.499 55.300 0.056 0.000 1.119 358 M CB -1.659 30.960 32.600 0.031 0.000 1.377 358 M HN 0.443 nan 8.290 nan 0.000 0.415 359 W N 2.031 123.291 121.300 -0.067 0.000 2.355 359 W HA -0.215 4.447 4.660 0.004 0.000 0.309 359 W C 1.847 178.409 176.519 0.072 0.000 1.206 359 W CA 1.411 58.756 57.345 0.001 0.000 1.284 359 W CB -0.126 29.297 29.460 -0.061 0.000 1.145 359 W HN 0.255 nan 8.180 nan 0.000 0.502 360 K N -0.013 120.442 120.400 0.091 0.000 2.103 360 K HA -0.127 4.196 4.320 0.005 0.000 0.204 360 K C 2.164 178.732 176.600 -0.052 0.000 1.052 360 K CA 1.084 57.361 56.287 -0.017 0.000 0.945 360 K CB -0.328 32.198 32.500 0.044 0.000 0.722 360 K HN 0.041 nan 8.250 nan 0.000 0.443 361 R N -0.340 120.160 120.500 0.001 0.000 2.120 361 R HA -0.158 4.185 4.340 0.005 0.000 0.234 361 R C 2.194 178.486 176.300 -0.013 0.000 1.123 361 R CA 1.374 57.475 56.100 0.001 0.000 0.975 361 R CB -0.216 30.106 30.300 0.037 0.000 0.866 361 R HN 0.274 nan 8.270 nan 0.000 0.446 362 Y N 1.122 121.331 120.300 -0.151 0.000 2.184 362 Y HA -0.096 4.456 4.550 0.003 0.000 0.290 362 Y C 1.765 177.497 175.900 -0.279 0.000 1.129 362 Y CA 1.311 59.286 58.100 -0.209 0.000 1.144 362 Y CB -0.251 38.053 38.460 -0.261 0.000 0.995 362 Y HN -0.077 nan 8.280 nan 0.000 0.513 363 L N 0.322 121.265 121.223 -0.466 0.000 2.353 363 L HA -0.171 4.172 4.340 0.005 0.000 0.220 363 L C 1.975 178.656 176.870 -0.315 0.000 1.133 363 L CA 1.257 55.803 54.840 -0.490 0.000 0.798 363 L CB -0.483 41.315 42.059 -0.435 0.000 0.922 363 L HN 0.325 nan 8.230 nan 0.000 0.445 364 E N -0.198 119.862 120.200 -0.234 0.000 2.274 364 E HA -0.122 4.231 4.350 0.005 0.000 0.194 364 E C 2.090 178.592 176.600 -0.164 0.000 0.996 364 E CA 0.615 56.922 56.400 -0.155 0.000 0.840 364 E CB 0.214 29.856 29.700 -0.097 0.000 0.772 364 E HN 0.435 nan 8.360 nan 0.000 0.491 365 R N -0.154 120.206 120.500 -0.234 0.000 2.257 365 R HA 0.097 4.440 4.340 0.005 0.000 0.195 365 R C -0.106 176.046 176.300 -0.246 0.000 0.921 365 R CA 0.319 56.297 56.100 -0.204 0.000 1.069 365 R CB 0.789 30.994 30.300 -0.158 0.000 1.115 365 R HN -0.022 nan 8.270 nan 0.000 0.571 366 E N 1.349 121.275 120.200 -0.456 0.000 2.185 366 E HA 0.248 4.601 4.350 0.005 0.000 0.261 366 E C -1.584 174.831 176.600 -0.309 0.000 0.879 366 E CA -0.372 55.820 56.400 -0.346 0.000 0.756 366 E CB 2.135 31.454 29.700 -0.635 0.000 1.152 366 E HN -0.066 nan 8.360 nan 0.000 0.416 367 D N 1.526 121.899 120.400 -0.044 0.000 2.354 367 D HA 0.252 4.895 4.640 0.005 0.000 0.230 367 D C -1.411 174.901 176.300 0.020 0.000 1.361 367 D CA -0.097 53.865 54.000 -0.064 0.000 0.992 367 D CB 0.598 41.334 40.800 -0.108 0.000 1.409 367 D HN 0.404 nan 8.370 nan 0.000 0.573 368 S N 2.044 117.781 115.700 0.060 0.000 2.643 368 S HA 0.363 4.836 4.470 0.005 0.000 0.270 368 S C 0.587 175.188 174.600 0.001 0.000 1.166 368 S CA -0.898 57.343 58.200 0.067 0.000 0.815 368 S CB 1.604 64.908 63.200 0.173 0.000 1.139 368 S HN 0.096 nan 8.310 nan 0.000 0.472 369 K N 0.344 120.678 120.400 -0.109 0.000 2.211 369 K HA 0.197 4.520 4.320 0.005 0.000 0.204 369 K C 1.545 178.065 176.600 -0.133 0.000 1.047 369 K CA 1.584 57.687 56.287 -0.307 0.000 0.935 369 K CB -0.767 31.140 32.500 -0.988 0.000 0.728 369 K HN 0.652 nan 8.250 nan 0.000 0.452 370 I N -0.720 119.861 120.570 0.018 0.000 2.406 370 I HA -0.210 3.963 4.170 0.005 0.000 0.249 370 I C 1.701 177.922 176.117 0.173 0.000 1.122 370 I CA 0.542 61.948 61.300 0.178 0.000 1.431 370 I CB 0.070 38.160 38.000 0.150 0.000 1.087 370 I HN -0.097 nan 8.210 nan 0.000 0.424 371 V N 0.454 120.413 119.914 0.074 0.000 2.358 371 V HA -0.277 3.846 4.120 0.005 0.000 0.246 371 V C 1.955 178.105 176.094 0.092 0.000 1.047 371 V CA 1.807 64.146 62.300 0.064 0.000 1.035 371 V CB -0.716 31.110 31.823 0.004 0.000 0.658 371 V HN 0.384 nan 8.190 nan 0.000 0.452 372 D N -0.076 120.346 120.400 0.037 0.000 2.144 372 D HA -0.109 4.534 4.640 0.005 0.000 0.199 372 D C 1.896 178.179 176.300 -0.028 0.000 0.984 372 D CA 1.109 55.118 54.000 0.015 0.000 0.834 372 D CB -0.030 40.743 40.800 -0.045 0.000 0.955 372 D HN 0.263 nan 8.370 nan 0.000 0.465 373 L N -1.186 119.975 121.223 -0.105 0.000 2.189 373 L HA 0.094 4.437 4.340 0.005 0.000 0.199 373 L C 1.766 178.443 176.870 -0.321 0.000 1.074 373 L CA 1.197 55.848 54.840 -0.315 0.000 0.783 373 L CB -0.697 40.985 42.059 -0.629 0.000 0.955 373 L HN -0.030 nan 8.230 nan 0.000 0.460 374 F N -1.783 118.202 119.950 0.058 0.000 2.731 374 F HA 0.216 4.746 4.527 0.004 0.000 0.298 374 F C 0.753 176.543 175.800 -0.017 0.000 1.106 374 F CA -0.277 57.758 58.000 0.060 0.000 1.329 374 F CB 0.023 39.049 39.000 0.044 0.000 1.100 374 F HN -0.357 nan 8.300 nan 0.000 0.592 375 V N 0.791 120.773 119.914 0.112 0.000 2.383 375 V HA 0.668 4.790 4.120 0.005 0.000 0.275 375 V C 0.586 176.577 176.094 -0.172 0.000 1.036 375 V CA -0.449 61.822 62.300 -0.049 0.000 0.889 375 V CB 0.572 32.443 31.823 0.081 0.000 0.985 375 V HN 0.240 nan 8.190 nan 0.000 0.459 376 G N 3.784 112.091 108.800 -0.822 0.000 3.075 376 G HA2 0.673 4.636 3.960 0.005 0.000 0.253 376 G HA3 0.673 4.636 3.960 0.005 0.000 0.253 376 G C -1.232 173.264 174.900 -0.673 0.000 1.353 376 G CA -0.440 44.162 45.100 -0.830 0.000 1.051 376 G HN 0.539 nan 8.290 nan 0.000 0.553 377 Q N -1.063 118.602 119.800 -0.226 0.000 2.379 377 Q HA 0.566 4.909 4.340 0.005 0.000 0.278 377 Q C -1.538 174.636 176.000 0.291 0.000 1.068 377 Q CA -0.603 55.241 55.803 0.069 0.000 0.816 377 Q CB 2.701 31.420 28.738 -0.031 0.000 1.387 377 Q HN 0.388 nan 8.270 nan 0.000 0.413 378 L N 2.119 123.538 121.223 0.328 0.000 2.346 378 L HA 0.562 4.905 4.340 0.005 0.000 0.274 378 L C -0.533 176.446 176.870 0.181 0.000 1.007 378 L CA -0.759 54.216 54.840 0.226 0.000 0.818 378 L CB 1.961 44.117 42.059 0.161 0.000 1.284 378 L HN 0.432 nan 8.230 nan 0.000 0.424 379 K N 1.763 122.195 120.400 0.053 0.000 2.234 379 K HA 0.316 4.639 4.320 0.005 0.000 0.277 379 K C -0.653 175.794 176.600 -0.256 0.000 1.038 379 K CA -0.090 56.069 56.287 -0.214 0.000 0.888 379 K CB 1.207 33.658 32.500 -0.081 0.000 1.091 379 K HN 0.473 nan 8.250 nan 0.000 0.467 380 S N 4.945 120.422 115.700 -0.371 0.000 2.718 380 S HA 0.347 4.820 4.470 0.005 0.000 0.294 380 S C -0.745 173.693 174.600 -0.270 0.000 1.157 380 S CA -0.803 57.242 58.200 -0.258 0.000 1.121 380 S CB -0.165 62.923 63.200 -0.188 0.000 1.015 380 S HN 0.688 nan 8.310 nan 0.000 0.479 381 C N 5.531 124.700 119.300 -0.218 0.000 2.417 381 C HA 0.777 5.240 4.460 0.005 0.000 0.324 381 C C -0.617 174.291 174.990 -0.136 0.000 1.240 381 C CA -1.239 57.664 59.018 -0.192 0.000 1.632 381 C CB -0.012 27.610 27.740 -0.197 0.000 2.241 381 C HN 0.612 nan 8.230 nan 0.000 0.499 382 L N 3.258 124.411 121.223 -0.117 0.000 2.275 382 L HA 0.489 4.832 4.340 0.005 0.000 0.288 382 L C 0.212 177.037 176.870 -0.075 0.000 1.046 382 L CA 0.182 54.979 54.840 -0.072 0.000 0.805 382 L CB 0.626 42.668 42.059 -0.028 0.000 1.193 382 L HN 0.824 nan 8.230 nan 0.000 0.426 383 K N 2.371 122.740 120.400 -0.051 0.000 2.316 383 K HA 0.316 4.639 4.320 0.005 0.000 0.267 383 K C -0.591 176.011 176.600 0.004 0.000 1.025 383 K CA -0.350 55.916 56.287 -0.036 0.000 0.896 383 K CB 1.550 34.026 32.500 -0.041 0.000 1.124 383 K HN 0.555 nan 8.250 nan 0.000 0.451 384 C N 4.017 123.342 119.300 0.042 0.000 2.482 384 C HA 0.084 4.547 4.460 0.005 0.000 0.378 384 C C 1.540 176.552 174.990 0.036 0.000 1.284 384 C CA -0.328 58.722 59.018 0.054 0.000 1.826 384 C CB -0.250 27.549 27.740 0.099 0.000 2.473 384 C HN 0.819 nan 8.230 nan 0.000 0.562 385 Q N 3.705 123.518 119.800 0.021 0.000 2.297 385 Q HA -0.074 4.269 4.340 0.005 0.000 0.204 385 Q C 2.146 178.156 176.000 0.016 0.000 0.962 385 Q CA 1.509 57.321 55.803 0.014 0.000 0.879 385 Q CB -0.134 28.609 28.738 0.007 0.000 0.947 385 Q HN 0.953 nan 8.270 nan 0.000 0.462 386 A N 0.877 123.708 122.820 0.019 0.000 1.826 386 A HA -0.134 4.189 4.320 0.005 0.000 0.214 386 A C 2.279 179.876 177.584 0.022 0.000 1.212 386 A CA 1.525 53.572 52.037 0.016 0.000 0.605 386 A CB -0.772 18.235 19.000 0.012 0.000 0.861 386 A HN 0.585 nan 8.150 nan 0.000 0.447 387 C N -2.394 116.926 119.300 0.033 0.000 2.906 387 C HA 0.565 5.028 4.460 0.005 0.000 0.274 387 C C 1.607 176.636 174.990 0.066 0.000 1.257 387 C CA 0.106 59.148 59.018 0.040 0.000 1.695 387 C CB -0.573 27.186 27.740 0.031 0.000 1.958 387 C HN 1.866 nan 8.230 nan 0.000 0.619 388 G N 0.582 109.422 108.800 0.068 0.000 2.246 388 G HA2 -0.294 3.668 3.960 0.005 0.000 0.273 388 G HA3 -0.294 3.668 3.960 0.005 0.000 0.273 388 G C -0.344 174.614 174.900 0.096 0.000 1.055 388 G CA 0.486 45.623 45.100 0.062 0.000 0.851 388 G HN 1.023 nan 8.290 nan 0.000 0.500 389 Y N 0.914 121.209 120.300 -0.008 0.000 2.299 389 Y HA 0.646 5.198 4.550 0.005 0.000 0.326 389 Y C 0.769 176.661 175.900 -0.013 0.000 1.164 389 Y CA -1.132 56.963 58.100 -0.008 0.000 1.234 389 Y CB 0.766 39.222 38.460 -0.007 0.000 1.219 389 Y HN 0.254 nan 8.280 nan 0.000 0.497 390 R N 3.458 123.507 120.500 -0.752 0.000 2.265 390 R HA 0.321 4.664 4.340 0.005 0.000 0.319 390 R C -0.714 175.069 176.300 -0.860 0.000 1.006 390 R CA -0.541 55.197 56.100 -0.603 0.000 0.880 390 R CB 1.394 31.480 30.300 -0.357 0.000 1.077 390 R HN 0.601 nan 8.270 nan 0.000 0.454 391 S N 1.986 117.431 115.700 -0.424 0.000 2.217 391 S HA 0.121 4.594 4.470 0.005 0.000 0.168 391 S C -0.488 174.011 174.600 -0.169 0.000 1.526 391 S CA -0.486 57.580 58.200 -0.225 0.000 1.150 391 S CB 0.387 63.591 63.200 0.007 0.000 1.158 391 S HN 0.469 nan 8.310 nan 0.000 0.473 392 T N 3.216 117.652 114.554 -0.196 0.000 2.769 392 T HA 0.310 4.663 4.350 0.005 0.000 0.293 392 T C 0.277 174.813 174.700 -0.274 0.000 0.931 392 T CA 0.217 62.160 62.100 -0.262 0.000 1.139 392 T CB 0.689 69.421 68.868 -0.226 0.000 0.881 392 T HN 0.516 nan 8.240 nan 0.000 0.532 393 T N 2.720 117.043 114.554 -0.385 0.000 2.906 393 T HA 0.731 5.083 4.350 0.005 0.000 0.295 393 T C -1.309 173.130 174.700 -0.436 0.000 1.061 393 T CA -0.777 61.164 62.100 -0.264 0.000 1.000 393 T CB 0.698 69.523 68.868 -0.072 0.000 1.103 393 T HN 0.303 nan 8.240 nan 0.000 0.486 394 F N 1.793 121.755 119.950 0.019 0.000 2.522 394 F HA 0.697 5.225 4.527 0.003 0.000 0.324 394 F C 0.435 176.252 175.800 0.027 0.000 1.077 394 F CA -0.837 57.178 58.000 0.026 0.000 0.944 394 F CB 2.052 41.075 39.000 0.039 0.000 1.175 394 F HN 0.400 nan 8.300 nan 0.000 0.468 395 E N 1.433 121.771 120.200 0.229 0.000 2.293 395 E HA 0.434 4.787 4.350 0.005 0.000 0.270 395 E C -1.156 175.531 176.600 0.144 0.000 0.879 395 E CA -0.748 55.738 56.400 0.143 0.000 0.756 395 E CB 2.934 32.702 29.700 0.113 0.000 1.208 395 E HN 0.236 nan 8.360 nan 0.000 0.428 396 V N 3.183 123.112 119.914 0.025 0.000 2.686 396 V HA 0.494 4.617 4.120 0.005 0.000 0.295 396 V C -0.375 175.779 176.094 0.100 0.000 1.057 396 V CA -0.230 62.021 62.300 -0.083 0.000 1.012 396 V CB 0.320 31.881 31.823 -0.435 0.000 1.006 396 V HN 0.593 nan 8.190 nan 0.000 0.477 397 F N 2.686 122.628 119.950 -0.013 0.000 2.619 397 F HA 0.581 5.111 4.527 0.004 0.000 0.308 397 F C 0.215 176.031 175.800 0.027 0.000 1.097 397 F CA -1.016 56.986 58.000 0.002 0.000 0.953 397 F CB 0.829 39.838 39.000 0.014 0.000 1.287 397 F HN 0.455 nan 8.300 nan 0.000 0.446 398 C N -0.879 118.514 119.300 0.155 0.000 3.336 398 C HA 0.552 5.015 4.460 0.005 0.000 0.291 398 C C -0.341 174.766 174.990 0.195 0.000 1.363 398 C CA 0.321 59.401 59.018 0.104 0.000 1.737 398 C CB -1.390 26.351 27.740 0.002 0.000 2.274 398 C HN 0.949 nan 8.230 nan 0.000 0.663 399 D N 0.195 120.760 120.400 0.275 0.000 2.825 399 D HA 0.605 5.248 4.640 0.005 0.000 0.327 399 D C -1.609 174.710 176.300 0.032 0.000 1.277 399 D CA -0.459 53.626 54.000 0.142 0.000 0.950 399 D CB 1.137 41.897 40.800 -0.067 0.000 1.438 399 D HN 0.006 nan 8.370 nan 0.000 0.526 400 L N 0.296 121.404 121.223 -0.192 0.000 2.541 400 L HA 0.419 4.762 4.340 0.005 0.000 0.266 400 L C -1.049 175.538 176.870 -0.472 0.000 0.966 400 L CA -0.184 54.376 54.840 -0.467 0.000 0.871 400 L CB 1.979 43.629 42.059 -0.683 0.000 1.232 400 L HN 0.473 nan 8.230 nan 0.000 0.408 401 S N 5.439 120.897 115.700 -0.402 0.000 2.485 401 S HA 0.499 4.972 4.470 0.005 0.000 0.312 401 S C -0.036 174.244 174.600 -0.534 0.000 1.102 401 S CA -0.433 57.580 58.200 -0.313 0.000 1.066 401 S CB -0.314 62.875 63.200 -0.019 0.000 1.102 401 S HN 0.381 nan 8.310 nan 0.000 0.519 402 L N 5.567 126.411 121.223 -0.633 0.000 2.380 402 L HA 0.350 4.692 4.340 0.005 0.000 0.273 402 L C -1.817 174.846 176.870 -0.344 0.000 1.138 402 L CA -1.939 52.516 54.840 -0.643 0.000 0.832 402 L CB 0.139 41.750 42.059 -0.747 0.000 1.124 402 L HN 0.273 nan 8.230 nan 0.000 0.454 403 P HA 0.154 nan 4.420 nan 0.000 0.274 403 P C -0.933 176.306 177.300 -0.101 0.000 1.237 403 P CA -0.273 62.774 63.100 -0.089 0.000 0.793 403 P CB 1.053 32.751 31.700 -0.002 0.000 0.977 404 I N 2.554 123.084 120.570 -0.066 0.000 2.362 404 I HA 0.301 4.474 4.170 0.005 0.000 0.289 404 I C -1.701 174.408 176.117 -0.014 0.000 0.994 404 I CA -2.953 58.317 61.300 -0.050 0.000 1.158 404 I CB 0.417 38.381 38.000 -0.059 0.000 1.315 404 I HN 0.247 nan 8.210 nan 0.000 0.451 405 P HA 0.284 nan 4.420 nan 0.000 0.274 405 P C 0.415 177.728 177.300 0.022 0.000 1.246 405 P CA -0.480 62.634 63.100 0.023 0.000 0.795 405 P CB 1.272 33.000 31.700 0.047 0.000 1.006 406 K N 0.199 120.613 120.400 0.023 0.000 2.007 406 K HA 0.055 4.378 4.320 0.005 0.000 0.206 406 K C 1.181 177.796 176.600 0.025 0.000 1.047 406 K CA 0.788 57.086 56.287 0.019 0.000 0.937 406 K CB -0.806 31.704 32.500 0.016 0.000 0.718 406 K HN 0.419 nan 8.250 nan 0.000 0.438 407 K N 1.152 121.572 120.400 0.034 0.000 2.210 407 K HA 0.452 4.775 4.320 0.005 0.000 0.236 407 K C 1.010 177.651 176.600 0.069 0.000 1.016 407 K CA -0.203 56.108 56.287 0.041 0.000 0.913 407 K CB 0.401 32.920 32.500 0.031 0.000 1.141 407 K HN 0.260 nan 8.250 nan 0.000 0.462 408 G N -1.179 107.672 108.800 0.085 0.000 2.549 408 G HA2 0.468 4.431 3.960 0.005 0.000 0.219 408 G HA3 0.468 4.431 3.960 0.005 0.000 0.219 408 G C -0.198 174.855 174.900 0.255 0.000 1.677 408 G CA 0.697 45.879 45.100 0.136 0.000 0.929 408 G HN 0.755 nan 8.290 nan 0.000 0.549 413 K N -0.254 120.176 120.400 0.050 0.000 2.436 413 K HA 0.577 4.900 4.320 0.005 0.000 0.275 413 K C 0.389 177.018 176.600 0.049 0.000 0.999 413 K CA 0.025 56.335 56.287 0.039 0.000 0.980 413 K CB 0.535 33.045 32.500 0.018 0.000 0.919 413 K HN 1.271 nan 8.250 nan 0.000 0.484 414 V N 2.946 122.889 119.914 0.047 0.000 2.555 414 V HA 0.264 4.387 4.120 0.005 0.000 0.286 414 V C 1.013 177.134 176.094 0.045 0.000 1.044 414 V CA 0.037 62.369 62.300 0.054 0.000 1.026 414 V CB 0.807 32.658 31.823 0.048 0.000 0.981 414 V HN 1.069 nan 8.190 nan 0.000 0.480 415 S N 4.766 120.489 115.700 0.038 0.000 2.690 415 S HA 0.439 4.912 4.470 0.005 0.000 0.291 415 S C 0.675 175.317 174.600 0.070 0.000 1.138 415 S CA -0.660 57.565 58.200 0.042 0.000 1.013 415 S CB 1.516 64.718 63.200 0.005 0.000 1.053 415 S HN 0.487 nan 8.310 nan 0.000 0.539 416 L N 1.485 122.778 121.223 0.116 0.000 2.083 416 L HA 0.038 4.381 4.340 0.005 0.000 0.209 416 L C 2.760 179.722 176.870 0.152 0.000 1.083 416 L CA 1.892 56.813 54.840 0.136 0.000 0.752 416 L CB -0.955 41.235 42.059 0.219 0.000 0.899 416 L HN 0.961 nan 8.230 nan 0.000 0.433 417 R N -0.574 120.009 120.500 0.138 0.000 2.091 417 R HA -0.199 4.144 4.340 0.005 0.000 0.238 417 R C 1.805 178.204 176.300 0.165 0.000 1.136 417 R CA 1.966 58.170 56.100 0.172 0.000 0.959 417 R CB -0.402 29.970 30.300 0.121 0.000 0.856 417 R HN 0.428 nan 8.270 nan 0.000 0.437 418 D N 0.007 120.455 120.400 0.081 0.000 2.178 418 D HA -0.141 4.502 4.640 0.005 0.000 0.201 418 D C 1.888 178.230 176.300 0.070 0.000 0.980 418 D CA 1.215 55.267 54.000 0.088 0.000 0.842 418 D CB -0.243 40.602 40.800 0.074 0.000 0.948 418 D HN 0.371 nan 8.370 nan 0.000 0.472 419 C N 0.103 119.406 119.300 0.004 0.000 2.466 419 C HA -0.075 4.388 4.460 0.005 0.000 0.278 419 C C 2.547 177.420 174.990 -0.195 0.000 1.288 419 C CA -0.111 58.840 59.018 -0.110 0.000 1.722 419 C CB -1.311 26.305 27.740 -0.205 0.000 2.017 419 C HN 0.208 nan 8.230 nan 0.000 0.488 420 F N 1.997 121.773 119.950 -0.290 0.000 2.171 420 F HA -0.128 4.402 4.527 0.004 0.000 0.300 420 F C 2.316 177.927 175.800 -0.314 0.000 1.090 420 F CA 1.499 59.165 58.000 -0.556 0.000 1.293 420 F CB -0.701 37.465 39.000 -1.390 0.000 1.013 420 F HN 0.254 nan 8.300 nan 0.000 0.486 421 N N 0.272 119.061 118.700 0.149 0.000 2.036 421 N HA -0.196 4.547 4.740 0.005 0.000 0.195 421 N C 1.907 177.535 175.510 0.198 0.000 1.037 421 N CA 1.224 54.478 53.050 0.340 0.000 0.855 421 N CB -0.826 37.846 38.487 0.309 0.000 1.033 421 N HN 0.189 nan 8.380 nan 0.000 0.423 422 L N -0.101 121.196 121.223 0.123 0.000 2.201 422 L HA 0.022 4.365 4.340 0.005 0.000 0.212 422 L C 1.843 178.767 176.870 0.090 0.000 1.105 422 L CA 1.038 55.930 54.840 0.086 0.000 0.775 422 L CB -0.582 41.511 42.059 0.057 0.000 0.913 422 L HN 0.031 nan 8.230 nan 0.000 0.440 423 F N -0.696 119.196 119.950 -0.097 0.000 2.234 423 F HA -0.118 4.412 4.527 0.005 0.000 0.296 423 F C 2.256 178.032 175.800 -0.039 0.000 1.089 423 F CA 1.747 59.672 58.000 -0.126 0.000 1.343 423 F CB -0.429 38.411 39.000 -0.267 0.000 1.040 423 F HN -0.001 nan 8.300 nan 0.000 0.498 424 T N -0.019 114.586 114.554 0.085 0.000 2.809 424 T HA 0.009 4.362 4.350 0.005 0.000 0.260 424 T C 1.062 175.783 174.700 0.035 0.000 1.039 424 T CA 1.019 63.174 62.100 0.091 0.000 1.141 424 T CB -0.611 68.488 68.868 0.385 0.000 0.869 424 T HN 0.212 nan 8.240 nan 0.000 0.437 425 K N 3.167 123.612 120.400 0.075 0.000 2.434 425 K HA -0.101 4.222 4.320 0.005 0.000 0.266 425 K C 0.086 176.685 176.600 -0.001 0.000 1.096 425 K CA 0.441 56.760 56.287 0.053 0.000 1.182 425 K CB -1.229 31.306 32.500 0.058 0.000 0.813 425 K HN 0.699 nan 8.250 nan 0.000 0.490 426 E N 2.416 122.617 120.200 0.001 0.000 2.585 426 E HA -0.017 4.336 4.350 0.005 0.000 0.252 426 E C 0.167 176.755 176.600 -0.020 0.000 0.981 426 E CA 0.416 56.804 56.400 -0.021 0.000 0.943 426 E CB 0.317 30.009 29.700 -0.013 0.000 0.923 426 E HN 0.749 nan 8.360 nan 0.000 0.486 427 E N 2.036 122.215 120.200 -0.034 0.000 2.263 427 E HA 0.517 4.870 4.350 0.005 0.000 0.264 427 E C -0.803 175.782 176.600 -0.026 0.000 0.923 427 E CA -0.906 55.477 56.400 -0.027 0.000 0.802 427 E CB 1.189 30.868 29.700 -0.035 0.000 1.228 427 E HN 0.458 nan 8.360 nan 0.000 0.417 428 E N 2.625 122.814 120.200 -0.018 0.000 2.175 428 E HA 0.436 4.789 4.350 0.005 0.000 0.278 428 E C -0.734 175.857 176.600 -0.016 0.000 0.969 428 E CA -0.753 55.638 56.400 -0.016 0.000 0.796 428 E CB 0.879 30.573 29.700 -0.010 0.000 1.104 428 E HN 0.465 nan 8.360 nan 0.000 0.395 429 L N 3.382 124.596 121.223 -0.016 0.000 2.297 429 L HA 0.357 4.700 4.340 0.005 0.000 0.277 429 L C 0.528 177.393 176.870 -0.009 0.000 1.040 429 L CA -0.535 54.296 54.840 -0.014 0.000 0.867 429 L CB 0.420 42.469 42.059 -0.017 0.000 1.244 429 L HN 0.825 nan 8.230 nan 0.000 0.433 430 E N 1.578 121.774 120.200 -0.007 0.000 2.281 430 E HA 0.740 5.092 4.350 0.005 0.000 0.257 430 E C 0.163 176.760 176.600 -0.004 0.000 0.971 430 E CA -0.426 55.971 56.400 -0.005 0.000 0.839 430 E CB 1.572 31.270 29.700 -0.004 0.000 1.238 430 E HN 0.449 nan 8.360 nan 0.000 0.412 431 S N 0.898 116.597 115.700 -0.003 0.000 3.469 431 S HA -0.365 4.108 4.470 0.005 0.000 0.628 431 S C 1.127 175.725 174.600 -0.003 0.000 2.687 431 S CA 1.371 59.570 58.200 -0.002 0.000 3.829 431 S CB -1.731 61.467 63.200 -0.002 0.000 0.258 431 S HN 0.858 nan 8.310 nan 0.000 1.222 432 E N 1.780 121.979 120.200 -0.003 0.000 2.448 432 E HA -0.021 4.331 4.350 0.005 0.000 0.203 432 E C 1.081 177.679 176.600 -0.003 0.000 1.046 432 E CA 1.215 57.614 56.400 -0.003 0.000 0.871 432 E CB -0.669 29.030 29.700 -0.002 0.000 0.790 432 E HN 0.557 nan 8.360 nan 0.000 0.545 433 N N 0.290 118.987 118.700 -0.004 0.000 2.380 433 N HA 0.274 5.017 4.740 0.005 0.000 0.255 433 N C -1.034 174.473 175.510 -0.006 0.000 1.158 433 N CA 0.030 53.077 53.050 -0.006 0.000 0.878 433 N CB 0.412 38.895 38.487 -0.007 0.000 1.138 433 N HN 0.176 nan 8.380 nan 0.000 0.509 434 A N 1.488 124.306 122.820 -0.004 0.000 2.337 434 A HA 0.657 4.979 4.320 0.005 0.000 0.329 434 A C -2.496 175.087 177.584 -0.001 0.000 1.146 434 A CA -1.285 50.750 52.037 -0.003 0.000 0.800 434 A CB 1.199 20.198 19.000 -0.001 0.000 1.220 434 A HN 0.093 nan 8.150 nan 0.000 0.472 435 P HA 0.375 nan 4.420 nan 0.000 0.284 435 P C -0.168 177.136 177.300 0.007 0.000 1.258 435 P CA -0.350 62.753 63.100 0.004 0.000 0.824 435 P CB 1.291 32.995 31.700 0.007 0.000 1.038 436 V N 0.380 120.297 119.914 0.005 0.000 2.479 436 V HA 0.128 4.250 4.120 0.005 0.000 0.281 436 V C 0.583 176.681 176.094 0.006 0.000 1.031 436 V CA -0.920 61.381 62.300 0.002 0.000 1.038 436 V CB -0.566 31.254 31.823 -0.004 0.000 0.981 436 V HN 0.720 nan 8.190 nan 0.000 0.478 437 C N 5.183 124.486 119.300 0.005 0.000 2.679 437 C HA 0.157 4.620 4.460 0.005 0.000 0.417 437 C C 1.718 176.685 174.990 -0.037 0.000 1.302 437 C CA 0.246 59.272 59.018 0.012 0.000 1.973 437 C CB -0.257 27.491 27.740 0.014 0.000 2.715 437 C HN 1.049 nan 8.230 nan 0.000 0.628 438 D N 1.592 121.952 120.400 -0.066 0.000 2.348 438 D HA -0.001 4.641 4.640 0.005 0.000 0.216 438 D C 2.123 178.245 176.300 -0.297 0.000 0.970 438 D CA 0.989 54.893 54.000 -0.161 0.000 0.889 438 D CB 0.082 40.813 40.800 -0.116 0.000 0.912 438 D HN 0.599 nan 8.370 nan 0.000 0.524 439 R N -0.291 119.994 120.500 -0.359 0.000 2.009 439 R HA 0.053 4.396 4.340 0.005 0.000 0.206 439 R C 2.462 178.676 176.300 -0.142 0.000 1.356 439 R CA 0.935 56.857 56.100 -0.298 0.000 1.088 439 R CB -0.659 29.433 30.300 -0.347 0.000 0.959 439 R HN 0.300 nan 8.270 nan 0.000 0.469 440 C N 0.528 119.771 119.300 -0.094 0.000 2.448 440 C HA 0.225 4.688 4.460 0.005 0.000 0.280 440 C C 0.672 175.638 174.990 -0.040 0.000 1.398 440 C CA -0.264 58.724 59.018 -0.049 0.000 1.774 440 C CB -0.751 26.976 27.740 -0.023 0.000 1.888 440 C HN 0.580 nan 8.230 nan 0.000 0.519 441 R N 0.318 120.792 120.500 -0.043 0.000 3.332 441 R HA -0.190 4.153 4.340 0.005 0.000 0.263 441 R C -0.339 175.950 176.300 -0.019 0.000 1.053 441 R CA 1.014 57.095 56.100 -0.032 0.000 0.705 441 R CB -2.408 27.871 30.300 -0.036 0.000 1.166 441 R HN 0.884 nan 8.270 nan 0.000 0.427 442 Q N 0.366 120.159 119.800 -0.012 0.000 2.359 442 Q HA 0.295 4.638 4.340 0.005 0.000 0.274 442 Q C -0.895 175.104 176.000 -0.002 0.000 1.074 442 Q CA -0.982 54.817 55.803 -0.007 0.000 0.810 442 Q CB 1.652 30.386 28.738 -0.006 0.000 1.342 442 Q HN 0.112 nan 8.270 nan 0.000 0.427 443 K N 2.260 122.659 120.400 -0.002 0.000 2.081 443 K HA 0.091 4.414 4.320 0.005 0.000 0.230 443 K C -0.512 176.088 176.600 0.000 0.000 1.199 443 K CA 0.292 56.578 56.287 -0.000 0.000 1.130 443 K CB 0.154 32.653 32.500 -0.001 0.000 1.386 443 K HN 0.431 nan 8.250 nan 0.000 0.280 444 T N 0.734 115.290 114.554 0.002 0.000 2.907 444 T HA 0.295 4.648 4.350 0.005 0.000 0.290 444 T C -0.372 174.330 174.700 0.003 0.000 1.066 444 T CA -0.880 61.222 62.100 0.002 0.000 1.012 444 T CB 0.911 69.780 68.868 0.003 0.000 1.184 444 T HN 0.450 nan 8.240 nan 0.000 0.522 445 R N 1.923 122.424 120.500 0.002 0.000 2.505 445 R HA 0.236 4.579 4.340 0.005 0.000 0.274 445 R C -0.106 176.196 176.300 0.003 0.000 0.955 445 R CA 0.418 56.519 56.100 0.001 0.000 1.109 445 R CB 0.075 30.375 30.300 -0.000 0.000 0.890 445 R HN 0.474 nan 8.270 nan 0.000 0.415 446 S N -0.093 115.606 115.700 -0.001 0.000 2.851 446 S HA 0.553 5.026 4.470 0.005 0.000 0.313 446 S C -0.838 173.756 174.600 -0.011 0.000 1.163 446 S CA -0.681 57.518 58.200 -0.001 0.000 0.850 446 S CB 2.470 65.672 63.200 0.003 0.000 1.245 446 S HN 0.551 nan 8.310 nan 0.000 0.558 447 T N 1.713 116.256 114.554 -0.018 0.000 2.971 447 T HA 0.491 4.844 4.350 0.005 0.000 0.304 447 T C -1.373 173.300 174.700 -0.045 0.000 1.038 447 T CA -0.555 61.528 62.100 -0.029 0.000 1.007 447 T CB 1.452 70.304 68.868 -0.027 0.000 1.055 447 T HN 0.414 nan 8.240 nan 0.000 0.451 448 K N 2.563 122.931 120.400 -0.055 0.000 2.426 448 K HA 0.595 4.918 4.320 0.005 0.000 0.254 448 K C -1.145 175.401 176.600 -0.090 0.000 0.936 448 K CA -0.760 55.481 56.287 -0.077 0.000 0.801 448 K CB 1.349 33.801 32.500 -0.080 0.000 1.139 448 K HN 0.424 nan 8.250 nan 0.000 0.424 449 K N 4.366 124.704 120.400 -0.105 0.000 2.378 449 K HA 0.413 4.736 4.320 0.005 0.000 0.252 449 K C -1.482 175.029 176.600 -0.148 0.000 0.931 449 K CA -0.801 55.420 56.287 -0.110 0.000 0.794 449 K CB 1.002 33.458 32.500 -0.074 0.000 1.181 449 K HN 0.335 nan 8.250 nan 0.000 0.425 450 L N 2.870 123.978 121.223 -0.192 0.000 2.296 450 L HA 0.476 4.819 4.340 0.005 0.000 0.286 450 L C -0.053 176.744 176.870 -0.120 0.000 1.023 450 L CA -0.277 54.426 54.840 -0.228 0.000 0.812 450 L CB 1.636 43.415 42.059 -0.467 0.000 1.223 450 L HN 0.795 nan 8.230 nan 0.000 0.421 451 T N -0.385 114.137 114.554 -0.053 0.000 2.906 451 T HA 0.690 5.043 4.350 0.005 0.000 0.295 451 T C -0.463 174.261 174.700 0.040 0.000 1.061 451 T CA -0.846 61.276 62.100 0.036 0.000 1.000 451 T CB 1.489 70.386 68.868 0.048 0.000 1.103 451 T HN 0.115 nan 8.240 nan 0.000 0.486 452 V N 3.462 123.397 119.914 0.036 0.000 2.415 452 V HA 0.172 4.295 4.120 0.005 0.000 0.267 452 V C 1.463 177.504 176.094 -0.089 0.000 1.042 452 V CA -0.040 62.188 62.300 -0.120 0.000 1.000 452 V CB 0.411 31.919 31.823 -0.526 0.000 1.015 452 V HN 1.040 nan 8.190 nan 0.000 0.478 453 Q N 4.943 124.732 119.800 -0.018 0.000 2.134 453 Q HA 0.129 4.472 4.340 0.005 0.000 0.195 453 Q C 0.825 176.771 176.000 -0.089 0.000 0.958 453 Q CA 1.465 57.277 55.803 0.015 0.000 0.840 453 Q CB 0.364 29.178 28.738 0.126 0.000 0.918 453 Q HN 0.720 nan 8.270 nan 0.000 0.467 454 R N -0.462 119.928 120.500 -0.183 0.000 2.561 454 R HA 0.392 4.734 4.340 0.005 0.000 0.297 454 R C -1.298 174.888 176.300 -0.190 0.000 0.969 454 R CA -0.577 55.377 56.100 -0.243 0.000 0.879 454 R CB 1.372 31.326 30.300 -0.577 0.000 1.178 454 R HN 0.028 nan 8.270 nan 0.000 0.445 455 F N 3.408 123.365 119.950 0.013 0.000 2.379 455 F HA 0.441 4.971 4.527 0.006 0.000 0.332 455 F C -1.460 174.393 175.800 0.088 0.000 1.096 455 F CA -1.659 56.430 58.000 0.149 0.000 1.105 455 F CB 1.063 40.181 39.000 0.197 0.000 1.189 455 F HN 0.303 nan 8.300 nan 0.000 0.515 456 P HA 0.355 nan 4.420 nan 0.000 0.287 456 P C -0.036 177.429 177.300 0.275 0.000 1.279 456 P CA -0.658 62.579 63.100 0.228 0.000 0.867 456 P CB 1.416 33.229 31.700 0.189 0.000 1.127 457 R N 0.457 121.035 120.500 0.131 0.000 2.091 457 R HA 0.039 4.382 4.340 0.005 0.000 0.238 457 R C 0.597 176.994 176.300 0.162 0.000 1.136 457 R CA 1.197 57.346 56.100 0.081 0.000 0.959 457 R CB -0.311 29.980 30.300 -0.015 0.000 0.856 457 R HN 0.463 nan 8.270 nan 0.000 0.437 458 I N 1.878 122.518 120.570 0.116 0.000 2.389 458 I HA 0.262 4.435 4.170 0.005 0.000 0.288 458 I C -0.350 175.965 176.117 0.330 0.000 0.999 458 I CA -0.660 60.762 61.300 0.204 0.000 1.129 458 I CB 1.837 39.779 38.000 -0.098 0.000 1.288 458 I HN 0.012 nan 8.210 nan 0.000 0.444 459 L N 7.249 128.713 121.223 0.402 0.000 2.280 459 L HA 0.489 4.832 4.340 0.005 0.000 0.287 459 L C -0.782 176.194 176.870 0.177 0.000 1.023 459 L CA -0.591 54.394 54.840 0.243 0.000 0.819 459 L CB 1.660 43.623 42.059 -0.160 0.000 1.212 459 L HN 0.257 nan 8.230 nan 0.000 0.420 460 V N 6.601 126.581 119.914 0.110 0.000 2.370 460 V HA 0.367 4.490 4.120 0.005 0.000 0.283 460 V C 0.073 176.064 176.094 -0.173 0.000 1.023 460 V CA -0.406 61.792 62.300 -0.170 0.000 0.857 460 V CB 1.695 33.367 31.823 -0.250 0.000 0.985 460 V HN 0.563 nan 8.190 nan 0.000 0.443 461 L N 4.949 126.036 121.223 -0.227 0.000 2.316 461 L HA 0.469 4.812 4.340 0.005 0.000 0.280 461 L C -0.425 176.292 176.870 -0.254 0.000 1.006 461 L CA -0.732 53.973 54.840 -0.224 0.000 0.836 461 L CB 1.217 43.188 42.059 -0.146 0.000 1.221 461 L HN 0.645 nan 8.230 nan 0.000 0.418 462 H N 4.761 123.596 119.070 -0.391 0.000 2.668 462 H HA 0.347 4.906 4.556 0.005 0.000 0.303 462 H C -0.768 174.321 175.328 -0.398 0.000 1.074 462 H CA -0.188 55.598 56.048 -0.437 0.000 1.406 462 H CB 0.686 30.225 29.762 -0.372 0.000 1.442 462 H HN 0.418 nan 8.280 nan 0.000 0.482 463 L N 5.674 126.573 121.223 -0.539 0.000 2.260 463 L HA 0.189 4.532 4.340 0.005 0.000 0.289 463 L C 0.710 177.216 176.870 -0.607 0.000 1.057 463 L CA -0.152 54.410 54.840 -0.463 0.000 0.811 463 L CB 0.421 42.333 42.059 -0.246 0.000 1.184 463 L HN 0.702 nan 8.230 nan 0.000 0.429 464 N N 4.200 122.594 118.700 -0.511 0.000 2.739 464 N HA 0.063 4.806 4.740 0.005 0.000 0.266 464 N C -0.102 175.294 175.510 -0.190 0.000 1.168 464 N CA -0.345 52.512 53.050 -0.321 0.000 1.055 464 N CB 0.270 38.681 38.487 -0.127 0.000 1.393 464 N HN 0.473 nan 8.380 nan 0.000 0.514 465 R N 2.843 123.070 120.500 -0.456 0.000 4.164 465 R HA 0.151 4.494 4.340 0.005 0.000 0.195 465 R C -1.085 174.678 176.300 -0.894 0.000 1.712 465 R CA 0.327 56.103 56.100 -0.541 0.000 1.457 465 R CB -0.290 29.759 30.300 -0.418 0.000 1.387 465 R HN 0.309 nan 8.270 nan 0.000 0.785 466 F N -0.704 119.220 119.950 -0.044 0.000 2.591 466 F HA 0.248 4.778 4.527 0.005 0.000 0.309 466 F C 0.021 175.799 175.800 -0.037 0.000 1.098 466 F CA -1.060 56.914 58.000 -0.043 0.000 0.937 466 F CB 2.230 41.213 39.000 -0.028 0.000 1.250 466 F HN -0.003 nan 8.300 nan 0.000 0.447 467 S N 1.029 116.814 115.700 0.142 0.000 2.383 467 S HA 0.799 5.272 4.470 0.005 0.000 0.196 467 S C -0.354 174.283 174.600 0.062 0.000 1.364 467 S CA -0.691 57.554 58.200 0.075 0.000 1.212 467 S CB 0.744 63.962 63.200 0.030 0.000 1.171 467 S HN 0.907 nan 8.310 nan 0.000 0.456 468 A N 2.211 125.067 122.820 0.060 0.000 2.261 468 A HA 0.888 5.211 4.320 0.005 0.000 0.275 468 A C 0.769 178.368 177.584 0.025 0.000 1.246 468 A CA 0.046 52.105 52.037 0.036 0.000 0.810 468 A CB 0.339 19.352 19.000 0.021 0.000 1.168 468 A HN 1.414 nan 8.150 nan 0.000 0.506 469 S N -3.166 112.545 115.700 0.018 0.000 2.806 469 S HA 0.376 4.849 4.470 0.005 0.000 0.294 469 S C 0.737 175.344 174.600 0.012 0.000 1.239 469 S CA 0.156 58.365 58.200 0.015 0.000 1.052 469 S CB 0.259 63.469 63.200 0.016 0.000 1.332 469 S HN 0.692 nan 8.310 nan 0.000 0.516 470 R N 0.743 121.249 120.500 0.011 0.000 2.075 470 R HA 0.280 4.623 4.340 0.005 0.000 0.226 470 R C 1.588 177.895 176.300 0.013 0.000 1.114 470 R CA 2.055 58.160 56.100 0.010 0.000 0.972 470 R CB -1.256 29.049 30.300 0.009 0.000 0.869 470 R HN 0.581 nan 8.270 nan 0.000 0.437 471 G N -0.728 108.082 108.800 0.015 0.000 2.820 471 G HA2 0.007 3.970 3.960 0.005 0.000 0.158 471 G HA3 0.007 3.970 3.960 0.005 0.000 0.158 471 G C 0.139 175.054 174.900 0.024 0.000 1.715 471 G CA 0.319 45.431 45.100 0.019 0.000 1.057 471 G HN 0.478 nan 8.290 nan 0.000 0.525 472 S N -0.927 114.792 115.700 0.031 0.000 2.552 472 S HA 0.580 5.052 4.470 0.005 0.000 0.271 472 S C -0.339 174.282 174.600 0.035 0.000 1.168 472 S CA -0.441 57.784 58.200 0.041 0.000 1.026 472 S CB 0.749 63.986 63.200 0.062 0.000 1.120 472 S HN 0.323 nan 8.310 nan 0.000 0.514 473 I N 0.769 121.362 120.570 0.039 0.000 2.466 473 I HA 0.499 4.672 4.170 0.005 0.000 0.289 473 I C -0.284 175.849 176.117 0.026 0.000 1.026 473 I CA -0.499 60.825 61.300 0.040 0.000 1.078 473 I CB 1.996 40.019 38.000 0.038 0.000 1.249 473 I HN 0.409 nan 8.210 nan 0.000 0.429 474 K N 4.174 124.592 120.400 0.030 0.000 2.221 474 K HA 0.457 4.780 4.320 0.005 0.000 0.243 474 K C -0.504 176.089 176.600 -0.012 0.000 0.968 474 K CA -1.003 55.276 56.287 -0.013 0.000 0.846 474 K CB 2.129 34.618 32.500 -0.018 0.000 1.141 474 K HN 0.467 nan 8.250 nan 0.000 0.434 475 K N 1.053 121.396 120.400 -0.096 0.000 2.339 475 K HA 0.132 4.455 4.320 0.005 0.000 0.286 475 K C -0.498 176.012 176.600 -0.150 0.000 1.050 475 K CA -0.018 56.157 56.287 -0.187 0.000 0.956 475 K CB 0.580 32.930 32.500 -0.250 0.000 0.990 475 K HN 0.375 nan 8.250 nan 0.000 0.475 476 S N 2.295 117.890 115.700 -0.174 0.000 2.505 476 S HA 0.070 4.542 4.470 0.005 0.000 0.276 476 S C 0.005 174.537 174.600 -0.114 0.000 1.274 476 S CA -0.382 57.749 58.200 -0.115 0.000 1.053 476 S CB 1.024 64.165 63.200 -0.098 0.000 0.919 476 S HN 0.604 nan 8.310 nan 0.000 0.490 477 S N 2.494 118.152 115.700 -0.071 0.000 2.562 477 S HA 0.167 4.639 4.470 0.005 0.000 0.246 477 S C 0.104 174.689 174.600 -0.024 0.000 1.056 477 S CA -0.422 57.748 58.200 -0.049 0.000 1.042 477 S CB 0.107 63.281 63.200 -0.043 0.000 0.822 477 S HN 0.521 nan 8.310 nan 0.000 0.465 478 V N 2.165 122.065 119.914 -0.024 0.000 2.572 478 V HA 0.299 4.422 4.120 0.005 0.000 0.291 478 V C 1.186 177.287 176.094 0.012 0.000 1.039 478 V CA -0.525 61.772 62.300 -0.005 0.000 1.055 478 V CB 0.573 32.392 31.823 -0.006 0.000 0.969 478 V HN 0.490 nan 8.190 nan 0.000 0.482 479 G N 4.578 113.389 108.800 0.019 0.000 2.367 479 G HA2 0.355 4.317 3.960 0.005 0.000 0.282 479 G HA3 0.355 4.317 3.960 0.005 0.000 0.282 479 G C -0.316 174.613 174.900 0.048 0.000 1.140 479 G CA -0.199 44.920 45.100 0.032 0.000 1.088 479 G HN 0.568 nan 8.290 nan 0.000 0.431 480 V N 4.090 124.061 119.914 0.096 0.000 2.406 480 V HA 0.122 4.245 4.120 0.005 0.000 0.272 480 V C 0.191 176.381 176.094 0.161 0.000 1.043 480 V CA -0.717 61.668 62.300 0.142 0.000 0.915 480 V CB 1.569 33.499 31.823 0.178 0.000 0.988 480 V HN 0.671 nan 8.190 nan 0.000 0.466 481 D N 5.918 126.360 120.400 0.070 0.000 2.441 481 D HA 0.247 4.890 4.640 0.005 0.000 0.221 481 D C -0.669 175.649 176.300 0.030 0.000 1.156 481 D CA -0.274 53.697 54.000 -0.048 0.000 0.896 481 D CB 0.505 41.280 40.800 -0.042 0.000 1.028 481 D HN 0.419 nan 8.370 nan 0.000 0.509 482 F N 1.610 121.593 119.950 0.056 0.000 2.436 482 F HA 0.626 5.156 4.527 0.005 0.000 0.340 482 F C -2.480 173.403 175.800 0.138 0.000 1.113 482 F CA -2.786 55.284 58.000 0.117 0.000 1.022 482 F CB 0.231 39.326 39.000 0.159 0.000 1.128 482 F HN -0.011 nan 8.300 nan 0.000 0.466 483 P HA 0.145 nan 4.420 nan 0.000 0.271 483 P C 0.052 177.581 177.300 0.382 0.000 1.216 483 P CA -0.279 62.961 63.100 0.233 0.000 0.771 483 P CB 1.249 33.071 31.700 0.203 0.000 0.864 484 L N 1.634 123.007 121.223 0.252 0.000 2.221 484 L HA -0.024 4.319 4.340 0.005 0.000 0.202 484 L C 2.205 179.288 176.870 0.356 0.000 1.074 484 L CA 1.695 56.720 54.840 0.308 0.000 0.795 484 L CB -0.665 41.494 42.059 0.167 0.000 0.960 484 L HN 0.337 nan 8.230 nan 0.000 0.458 485 Q N -0.351 119.604 119.800 0.259 0.000 2.107 485 Q HA 0.138 4.481 4.340 0.005 0.000 0.195 485 Q C 0.349 176.480 176.000 0.218 0.000 0.964 485 Q CA 0.779 56.716 55.803 0.224 0.000 0.833 485 Q CB 0.403 29.231 28.738 0.151 0.000 0.910 485 Q HN 0.234 nan 8.270 nan 0.000 0.465 486 R N 0.595 121.207 120.500 0.186 0.000 2.502 486 R HA 0.437 4.780 4.340 0.005 0.000 0.300 486 R C -1.371 175.003 176.300 0.123 0.000 0.984 486 R CA -0.676 55.506 56.100 0.138 0.000 0.882 486 R CB 1.660 32.008 30.300 0.080 0.000 1.180 486 R HN 0.027 nan 8.270 nan 0.000 0.444 487 L N 1.616 122.899 121.223 0.100 0.000 2.343 487 L HA 0.368 4.711 4.340 0.005 0.000 0.278 487 L C -0.416 176.453 176.870 -0.001 0.000 0.996 487 L CA 0.052 54.895 54.840 0.006 0.000 0.831 487 L CB 2.026 43.964 42.059 -0.200 0.000 1.232 487 L HN 0.447 nan 8.230 nan 0.000 0.413 488 S N 5.374 121.064 115.700 -0.017 0.000 3.158 488 S HA 0.306 4.779 4.470 0.005 0.000 0.215 488 S C 0.579 175.161 174.600 -0.029 0.000 1.359 488 S CA -0.477 57.703 58.200 -0.034 0.000 0.974 488 S CB -0.130 63.053 63.200 -0.029 0.000 1.336 488 S HN 0.505 nan 8.310 nan 0.000 0.488 489 L N 2.704 123.895 121.223 -0.054 0.000 2.660 489 L HA 0.221 4.564 4.340 0.005 0.000 0.238 489 L C 2.176 179.083 176.870 0.062 0.000 1.161 489 L CA 0.448 55.312 54.840 0.040 0.000 0.937 489 L CB -1.392 40.641 42.059 -0.045 0.000 1.122 489 L HN 0.657 nan 8.230 nan 0.000 0.435 490 G N -0.297 108.464 108.800 -0.065 0.000 2.479 490 G HA2 -0.258 3.705 3.960 0.005 0.000 0.220 490 G HA3 -0.258 3.705 3.960 0.005 0.000 0.220 490 G C 1.083 175.939 174.900 -0.075 0.000 1.115 490 G CA 0.514 45.570 45.100 -0.073 0.000 0.757 490 G HN 0.339 nan 8.290 nan 0.000 0.560 491 D N -0.516 119.755 120.400 -0.215 0.000 2.348 491 D HA 0.097 4.740 4.640 0.005 0.000 0.211 491 D C 0.988 176.982 176.300 -0.511 0.000 0.998 491 D CA 0.210 53.958 54.000 -0.421 0.000 0.873 491 D CB -0.028 40.405 40.800 -0.612 0.000 0.925 491 D HN 0.431 nan 8.370 nan 0.000 0.524 492 F N 0.139 120.125 119.950 0.061 0.000 2.639 492 F HA 0.478 5.008 4.527 0.004 0.000 0.302 492 F C 1.050 176.938 175.800 0.147 0.000 1.097 492 F CA -0.596 57.462 58.000 0.097 0.000 1.294 492 F CB -0.032 39.021 39.000 0.088 0.000 1.027 492 F HN -0.177 nan 8.300 nan 0.000 0.550 493 A N 0.145 123.136 122.820 0.286 0.000 2.378 493 A HA 0.850 5.173 4.320 0.005 0.000 0.293 493 A C 0.308 177.984 177.584 0.154 0.000 1.250 493 A CA 0.061 52.281 52.037 0.304 0.000 0.915 493 A CB 0.475 19.743 19.000 0.446 0.000 1.402 493 A HN 0.190 nan 8.150 nan 0.000 0.502 500 P HA 0.788 nan 4.420 nan 0.000 0.283 500 P C -1.090 175.993 177.300 -0.361 0.000 1.271 500 P CA -0.736 62.103 63.100 -0.435 0.000 0.841 500 P CB 1.573 32.847 31.700 -0.710 0.000 1.122 501 V N 1.261 120.959 119.914 -0.360 0.000 2.588 501 V HA 0.344 4.467 4.120 0.005 0.000 0.304 501 V C -1.013 174.907 176.094 -0.291 0.000 1.042 501 V CA -0.481 61.690 62.300 -0.215 0.000 0.877 501 V CB 1.408 33.160 31.823 -0.119 0.000 0.996 501 V HN 0.479 nan 8.190 nan 0.000 0.425 502 Y N 2.640 122.920 120.300 -0.033 0.000 2.446 502 Y HA 0.561 5.114 4.550 0.004 0.000 0.345 502 Y C 0.150 176.196 175.900 0.245 0.000 0.984 502 Y CA -0.441 57.710 58.100 0.084 0.000 1.058 502 Y CB 1.973 40.420 38.460 -0.022 0.000 1.220 502 Y HN 0.525 nan 8.280 nan 0.000 0.455 503 Q N 3.493 123.609 119.800 0.527 0.000 2.331 503 Q HA 0.411 4.754 4.340 0.005 0.000 0.267 503 Q C -1.658 174.713 176.000 0.619 0.000 1.006 503 Q CA -1.160 54.950 55.803 0.512 0.000 0.818 503 Q CB 1.806 30.729 28.738 0.307 0.000 1.276 503 Q HN 0.787 nan 8.270 nan 0.000 0.450 504 L N 5.179 126.701 121.223 0.498 0.000 2.410 504 L HA 0.088 4.430 4.340 0.005 0.000 0.273 504 L C -0.372 176.708 176.870 0.349 0.000 1.152 504 L CA 0.644 55.534 54.840 0.084 0.000 0.855 504 L CB 0.340 42.400 42.059 0.001 0.000 1.129 504 L HN 0.791 nan 8.230 nan 0.000 0.463 505 Y N 3.133 123.504 120.300 0.119 0.000 2.441 505 Y HA 0.811 5.364 4.550 0.005 0.000 0.266 505 Y C 0.046 175.915 175.900 -0.052 0.000 1.093 505 Y CA -0.091 57.966 58.100 -0.072 0.000 1.246 505 Y CB -0.178 38.246 38.460 -0.060 0.000 1.262 505 Y HN 0.590 nan 8.280 nan 0.000 0.518 506 A N 0.760 123.358 122.820 -0.371 0.000 2.572 506 A HA 0.779 5.101 4.320 0.005 0.000 0.295 506 A C -2.122 175.514 177.584 0.087 0.000 1.072 506 A CA -0.720 51.237 52.037 -0.133 0.000 0.691 506 A CB 1.454 20.170 19.000 -0.473 0.000 1.291 506 A HN 0.223 nan 8.150 nan 0.000 0.404 507 L N -0.145 121.187 121.223 0.182 0.000 2.409 507 L HA 0.587 4.930 4.340 0.005 0.000 0.262 507 L C -0.756 176.251 176.870 0.230 0.000 0.992 507 L CA -0.273 54.681 54.840 0.189 0.000 0.817 507 L CB 2.066 44.196 42.059 0.118 0.000 1.350 507 L HN 0.720 nan 8.230 nan 0.000 0.411 508 C N 1.263 120.733 119.300 0.283 0.000 2.307 508 C HA 0.442 4.905 4.460 0.005 0.000 0.340 508 C C 0.157 175.362 174.990 0.359 0.000 1.275 508 C CA -0.691 58.522 59.018 0.325 0.000 1.811 508 C CB -0.109 27.851 27.740 0.366 0.000 2.372 508 C HN 0.654 nan 8.230 nan 0.000 0.531 509 N N 1.469 120.372 118.700 0.339 0.000 2.405 509 N HA 0.293 5.036 4.740 0.005 0.000 0.299 509 N C -1.118 174.514 175.510 0.203 0.000 1.075 509 N CA -0.377 52.828 53.050 0.258 0.000 0.884 509 N CB 1.207 39.790 38.487 0.160 0.000 1.194 509 N HN 0.758 nan 8.380 nan 0.000 0.491 510 H N 0.726 119.762 119.070 -0.058 0.000 2.489 510 H HA 0.250 4.809 4.556 0.005 0.000 0.343 510 H C -1.243 173.936 175.328 -0.247 0.000 1.086 510 H CA -0.257 55.555 56.048 -0.393 0.000 1.198 510 H CB 1.530 30.885 29.762 -0.678 0.000 1.490 510 H HN 0.420 nan 8.280 nan 0.000 0.504 511 S N 3.802 119.109 115.700 -0.656 0.000 2.498 511 S HA 0.711 5.184 4.470 0.005 0.000 0.317 511 S C 0.086 174.390 174.600 -0.495 0.000 1.090 511 S CA 0.489 58.466 58.200 -0.371 0.000 1.089 511 S CB 0.773 63.872 63.200 -0.168 0.000 0.997 511 S HN 1.167 nan 8.310 nan 0.000 0.470 512 G N 3.200 111.867 108.800 -0.222 0.000 2.236 512 G HA2 0.205 4.168 3.960 0.005 0.000 0.231 512 G HA3 0.205 4.168 3.960 0.005 0.000 0.231 512 G C -0.191 174.649 174.900 -0.099 0.000 1.334 512 G CA 0.077 45.104 45.100 -0.121 0.000 1.137 512 G HN 1.748 nan 8.290 nan 0.000 0.482 513 S N -1.830 113.700 115.700 -0.283 0.000 2.993 513 S HA 0.724 5.197 4.470 0.005 0.000 0.281 513 S C 1.495 175.858 174.600 -0.394 0.000 1.033 513 S CA 0.776 58.752 58.200 -0.374 0.000 0.950 513 S CB 0.949 63.848 63.200 -0.502 0.000 1.349 513 S HN 1.472 nan 8.310 nan 0.000 0.652 514 V N 1.686 121.307 119.914 -0.487 0.000 2.283 514 V HA -0.072 4.051 4.120 0.005 0.000 0.243 514 V C 2.322 178.233 176.094 -0.305 0.000 1.039 514 V CA 1.727 63.788 62.300 -0.399 0.000 1.016 514 V CB -1.387 30.140 31.823 -0.493 0.000 0.650 514 V HN 0.808 nan 8.190 nan 0.000 0.449 515 H N -0.377 118.588 119.070 -0.175 0.000 2.548 515 H HA 0.207 4.766 4.556 0.005 0.000 0.268 515 H C 0.264 175.671 175.328 0.131 0.000 0.975 515 H CA 0.638 56.691 56.048 0.009 0.000 1.195 515 H CB -0.056 29.790 29.762 0.140 0.000 1.397 515 H HN 0.685 nan 8.280 nan 0.000 0.572 516 Y N -2.517 117.873 120.300 0.149 0.000 2.677 516 Y HA 0.610 5.163 4.550 0.005 0.000 0.334 516 Y C 0.137 176.100 175.900 0.105 0.000 1.196 516 Y CA -0.995 57.183 58.100 0.129 0.000 1.059 516 Y CB 0.971 39.492 38.460 0.102 0.000 1.315 516 Y HN 0.121 nan 8.280 nan 0.000 0.455 517 G N 0.323 109.272 108.800 0.248 0.000 2.345 517 G HA2 0.360 4.322 3.960 0.005 0.000 0.285 517 G HA3 0.360 4.322 3.960 0.005 0.000 0.285 517 G C -2.574 172.288 174.900 -0.062 0.000 1.297 517 G CA -0.752 44.314 45.100 -0.057 0.000 0.875 517 G HN 1.121 nan 8.290 nan 0.000 0.506 518 H N -1.262 117.560 119.070 -0.413 0.000 2.679 518 H HA 0.801 5.360 4.556 0.005 0.000 0.367 518 H C -1.515 173.607 175.328 -0.344 0.000 1.162 518 H CA -0.799 55.121 56.048 -0.214 0.000 1.181 518 H CB 1.613 31.317 29.762 -0.096 0.000 1.693 518 H HN 0.494 nan 8.280 nan 0.000 0.538 519 Y N 0.983 120.951 120.300 -0.555 0.000 2.429 519 Y HA 0.457 5.010 4.550 0.005 0.000 0.342 519 Y C 0.236 175.872 175.900 -0.440 0.000 1.004 519 Y CA -0.406 57.505 58.100 -0.316 0.000 1.075 519 Y CB 2.207 40.636 38.460 -0.053 0.000 1.214 519 Y HN 0.722 nan 8.280 nan 0.000 0.455 520 T N -0.560 114.026 114.554 0.055 0.000 2.906 520 T HA 0.923 5.276 4.350 0.005 0.000 0.295 520 T C -0.808 174.000 174.700 0.179 0.000 1.075 520 T CA -1.039 61.119 62.100 0.097 0.000 1.005 520 T CB 1.813 70.754 68.868 0.121 0.000 1.136 520 T HN 0.778 nan 8.240 nan 0.000 0.498 521 A N 2.146 125.088 122.820 0.202 0.000 2.337 521 A HA 0.829 5.152 4.320 0.005 0.000 0.329 521 A C -0.642 177.127 177.584 0.308 0.000 1.146 521 A CA -1.040 51.130 52.037 0.221 0.000 0.800 521 A CB 0.751 19.836 19.000 0.142 0.000 1.220 521 A HN 0.899 nan 8.150 nan 0.000 0.472 522 L N 1.053 122.459 121.223 0.305 0.000 2.356 522 L HA 0.564 4.907 4.340 0.005 0.000 0.277 522 L C -1.153 176.014 176.870 0.496 0.000 0.996 522 L CA -0.508 54.577 54.840 0.409 0.000 0.822 522 L CB 1.557 43.819 42.059 0.338 0.000 1.256 522 L HN 0.696 nan 8.230 nan 0.000 0.413 523 C N 1.801 121.411 119.300 0.516 0.000 2.609 523 C HA 0.521 4.984 4.460 0.005 0.000 0.313 523 C C 0.182 175.094 174.990 -0.131 0.000 1.175 523 C CA -0.997 58.141 59.018 0.201 0.000 1.434 523 C CB 1.866 29.671 27.740 0.109 0.000 2.005 523 C HN 0.890 nan 8.230 nan 0.000 0.471 524 R N 1.495 121.447 120.500 -0.914 0.000 2.298 524 R HA 0.612 4.955 4.340 0.005 0.000 0.310 524 R C 0.019 176.077 176.300 -0.404 0.000 1.068 524 R CA 0.134 55.543 56.100 -1.152 0.000 0.957 524 R CB 0.054 29.322 30.300 -1.721 0.000 1.003 524 R HN 1.013 nan 8.270 nan 0.000 0.454 525 C N 2.210 121.377 119.300 -0.222 0.000 2.803 525 C HA 0.431 4.894 4.460 0.005 0.000 0.389 525 C C 1.314 176.287 174.990 -0.029 0.000 1.433 525 C CA -0.768 58.213 59.018 -0.062 0.000 1.714 525 C CB 1.666 29.417 27.740 0.018 0.000 2.106 525 C HN 0.944 nan 8.230 nan 0.000 0.480 526 Q N 0.368 120.191 119.800 0.038 0.000 2.368 526 Q HA -0.060 4.283 4.340 0.005 0.000 0.210 526 Q C 1.006 177.043 176.000 0.061 0.000 0.982 526 Q CA 1.834 57.662 55.803 0.041 0.000 0.884 526 Q CB -0.318 28.453 28.738 0.054 0.000 0.933 526 Q HN 0.961 nan 8.270 nan 0.000 0.460 527 T N -2.129 112.487 114.554 0.102 0.000 3.268 527 T HA 0.557 4.910 4.350 0.005 0.000 0.258 527 T C 0.539 175.307 174.700 0.113 0.000 0.966 527 T CA -0.180 61.992 62.100 0.120 0.000 0.952 527 T CB 0.529 69.498 68.868 0.167 0.000 1.132 527 T HN 0.415 nan 8.240 nan 0.000 0.536 528 G N 0.951 109.798 108.800 0.078 0.000 2.615 528 G HA2 -0.090 3.873 3.960 0.005 0.000 0.218 528 G HA3 -0.090 3.873 3.960 0.005 0.000 0.218 528 G C -1.018 173.912 174.900 0.050 0.000 1.339 528 G CA -0.729 44.437 45.100 0.111 0.000 0.884 528 G HN 0.477 nan 8.290 nan 0.000 0.559 529 W N -0.093 121.162 121.300 -0.075 0.000 2.578 529 W HA 0.786 5.449 4.660 0.005 0.000 0.353 529 W C 0.239 176.593 176.519 -0.275 0.000 1.088 529 W CA -0.256 57.068 57.345 -0.036 0.000 1.235 529 W CB 1.509 30.970 29.460 0.003 0.000 1.362 529 W HN 0.745 nan 8.180 nan 0.000 0.592 530 H N -0.577 118.599 119.070 0.176 0.000 2.768 530 H HA 0.560 5.118 4.556 0.005 0.000 0.371 530 H C -0.895 174.406 175.328 -0.044 0.000 1.151 530 H CA -0.940 55.073 56.048 -0.058 0.000 1.165 530 H CB 1.463 31.010 29.762 -0.359 0.000 1.722 530 H HN 0.037 nan 8.280 nan 0.000 0.543 531 V N 2.953 122.850 119.914 -0.028 0.000 2.432 531 V HA 0.136 4.259 4.120 0.005 0.000 0.275 531 V C -0.746 175.240 176.094 -0.180 0.000 1.043 531 V CA -0.536 61.770 62.300 0.009 0.000 0.925 531 V CB 0.104 31.952 31.823 0.043 0.000 0.985 531 V HN 0.667 nan 8.190 nan 0.000 0.466 532 Y N 4.186 124.554 120.300 0.112 0.000 2.491 532 Y HA 0.323 4.876 4.550 0.005 0.000 0.334 532 Y C 1.117 177.070 175.900 0.088 0.000 0.969 532 Y CA -0.349 57.803 58.100 0.086 0.000 1.241 532 Y CB 0.578 39.072 38.460 0.058 0.000 1.105 532 Y HN 0.606 nan 8.280 nan 0.000 0.503 533 N N 1.427 120.232 118.700 0.174 0.000 2.158 533 N HA -0.114 4.629 4.740 0.005 0.000 0.190 533 N C 0.551 176.189 175.510 0.214 0.000 1.060 533 N CA 1.795 54.962 53.050 0.194 0.000 0.872 533 N CB 0.341 38.928 38.487 0.165 0.000 1.055 533 N HN 0.640 nan 8.380 nan 0.000 0.452 534 D N -1.662 118.848 120.400 0.182 0.000 3.045 534 D HA 0.104 4.747 4.640 0.005 0.000 0.196 534 D C 1.495 177.868 176.300 0.121 0.000 1.520 534 D CA 0.910 54.999 54.000 0.150 0.000 1.466 534 D CB -0.331 40.562 40.800 0.156 0.000 1.152 534 D HN 0.335 nan 8.370 nan 0.000 0.254 535 S N -0.093 115.665 115.700 0.097 0.000 2.524 535 S HA 0.146 4.619 4.470 0.005 0.000 0.216 535 S C 1.056 175.700 174.600 0.073 0.000 0.987 535 S CA -0.118 58.130 58.200 0.079 0.000 0.909 535 S CB 0.628 63.863 63.200 0.058 0.000 0.781 535 S HN -0.018 nan 8.310 nan 0.000 0.521 536 R N 1.281 121.825 120.500 0.073 0.000 2.308 536 R HA 0.546 4.889 4.340 0.005 0.000 0.305 536 R C -1.508 174.807 176.300 0.024 0.000 1.053 536 R CA -0.143 55.984 56.100 0.047 0.000 0.957 536 R CB 0.802 31.128 30.300 0.043 0.000 1.022 536 R HN 0.140 nan 8.270 nan 0.000 0.461 537 V N 3.737 123.639 119.914 -0.021 0.000 2.656 537 V HA 0.566 4.689 4.120 0.005 0.000 0.307 537 V C -0.910 175.142 176.094 -0.070 0.000 1.051 537 V CA -0.582 61.630 62.300 -0.145 0.000 0.893 537 V CB 1.918 33.639 31.823 -0.169 0.000 0.999 537 V HN 1.007 nan 8.190 nan 0.000 0.426 538 S N 4.141 119.797 115.700 -0.072 0.000 2.537 538 S HA 0.722 5.195 4.470 0.005 0.000 0.270 538 S C -3.330 171.257 174.600 -0.021 0.000 1.142 538 S CA -1.525 56.674 58.200 -0.002 0.000 0.870 538 S CB 2.260 65.454 63.200 -0.011 0.000 1.112 538 S HN 0.413 nan 8.310 nan 0.000 0.466 539 P HA 0.358 nan 4.420 nan 0.000 0.266 539 P C -0.989 176.245 177.300 -0.110 0.000 1.193 539 P CA -0.263 62.730 63.100 -0.179 0.000 0.770 539 P CB 0.604 32.244 31.700 -0.099 0.000 0.836 540 V N 1.709 121.554 119.914 -0.115 0.000 2.852 540 V HA 0.346 4.469 4.120 0.005 0.000 0.300 540 V C -0.239 175.832 176.094 -0.037 0.000 1.205 540 V CA -0.418 61.852 62.300 -0.051 0.000 0.940 540 V CB 2.040 33.852 31.823 -0.019 0.000 1.047 540 V HN 0.722 nan 8.190 nan 0.000 0.429 541 S N 4.206 119.877 115.700 -0.049 0.000 2.608 541 S HA 0.237 4.710 4.470 0.005 0.000 0.261 541 S C 1.022 175.555 174.600 -0.112 0.000 1.314 541 S CA 0.679 58.850 58.200 -0.048 0.000 0.992 541 S CB 1.193 64.365 63.200 -0.047 0.000 0.935 541 S HN 0.940 nan 8.310 nan 0.000 0.564 542 E N 1.252 121.391 120.200 -0.101 0.000 2.150 542 E HA -0.194 4.159 4.350 0.005 0.000 0.193 542 E C 1.581 178.043 176.600 -0.231 0.000 0.985 542 E CA 1.229 57.500 56.400 -0.214 0.000 0.814 542 E CB -0.461 29.204 29.700 -0.059 0.000 0.752 542 E HN 0.826 nan 8.360 nan 0.000 0.466 543 N N 0.158 118.773 118.700 -0.142 0.000 2.084 543 N HA -0.181 4.562 4.740 0.005 0.000 0.190 543 N C 2.036 177.459 175.510 -0.146 0.000 1.030 543 N CA 1.346 54.318 53.050 -0.131 0.000 0.849 543 N CB -0.047 38.390 38.487 -0.084 0.000 1.012 543 N HN 0.183 nan 8.380 nan 0.000 0.423 544 Q N 0.345 120.068 119.800 -0.128 0.000 2.096 544 Q HA -0.124 4.219 4.340 0.005 0.000 0.204 544 Q C 2.183 178.101 176.000 -0.136 0.000 0.982 544 Q CA 1.175 56.914 55.803 -0.106 0.000 0.850 544 Q CB -0.083 28.611 28.738 -0.074 0.000 0.901 544 Q HN 0.216 nan 8.270 nan 0.000 0.422 545 V N 0.969 120.743 119.914 -0.233 0.000 2.282 545 V HA -0.332 3.791 4.120 0.005 0.000 0.249 545 V C 2.243 178.194 176.094 -0.239 0.000 1.057 545 V CA 2.002 64.112 62.300 -0.317 0.000 1.032 545 V CB -0.997 30.333 31.823 -0.821 0.000 0.645 545 V HN 0.447 nan 8.190 nan 0.000 0.447 546 A N 0.388 123.018 122.820 -0.316 0.000 1.969 546 A HA -0.137 4.186 4.320 0.005 0.000 0.218 546 A C 2.260 179.572 177.584 -0.452 0.000 1.169 546 A CA 1.918 53.702 52.037 -0.422 0.000 0.635 546 A CB -0.479 18.314 19.000 -0.344 0.000 0.810 546 A HN 0.684 nan 8.150 nan 0.000 0.445 547 S N -0.655 114.904 115.700 -0.236 0.000 2.577 547 S HA 0.244 4.717 4.470 0.005 0.000 0.219 547 S C 0.643 175.219 174.600 -0.040 0.000 0.962 547 S CA 0.041 58.150 58.200 -0.152 0.000 0.921 547 S CB -0.226 62.909 63.200 -0.108 0.000 0.789 547 S HN 0.242 nan 8.310 nan 0.000 0.497 548 S N 2.184 117.896 115.700 0.021 0.000 2.566 548 S HA 0.045 4.518 4.470 0.005 0.000 0.280 548 S C 1.282 176.012 174.600 0.216 0.000 1.343 548 S CA -0.269 58.006 58.200 0.125 0.000 1.036 548 S CB 0.795 64.099 63.200 0.173 0.000 0.866 548 S HN 0.610 nan 8.310 nan 0.000 0.526 549 E N 1.838 122.132 120.200 0.158 0.000 2.017 549 E HA -0.017 4.336 4.350 0.005 0.000 0.193 549 E C 0.756 177.480 176.600 0.207 0.000 0.997 549 E CA 0.772 57.267 56.400 0.158 0.000 0.804 549 E CB -0.277 29.473 29.700 0.084 0.000 0.757 549 E HN 0.988 nan 8.360 nan 0.000 0.448 550 G N -0.118 108.773 108.800 0.151 0.000 3.285 550 G HA2 -0.279 3.683 3.960 0.005 0.000 0.685 550 G HA3 -0.279 3.683 3.960 0.005 0.000 0.685 550 G C -0.518 174.430 174.900 0.080 0.000 0.938 550 G CA 0.198 45.313 45.100 0.025 0.000 0.778 550 G HN 0.378 nan 8.290 nan 0.000 0.515 551 Y N 1.955 122.246 120.300 -0.015 0.000 2.736 551 Y HA 0.524 5.077 4.550 0.005 0.000 0.272 551 Y C 1.066 176.993 175.900 0.045 0.000 1.118 551 Y CA 0.911 59.028 58.100 0.027 0.000 1.248 551 Y CB 0.640 39.198 38.460 0.163 0.000 1.437 551 Y HN 0.750 nan 8.280 nan 0.000 0.481 552 V N 3.526 123.442 119.914 0.004 0.000 2.448 552 V HA 0.383 4.506 4.120 0.005 0.000 0.295 552 V C -0.709 175.303 176.094 -0.137 0.000 1.025 552 V CA -0.885 61.328 62.300 -0.145 0.000 0.859 552 V CB 1.530 33.310 31.823 -0.072 0.000 0.988 552 V HN 0.063 nan 8.190 nan 0.000 0.431 553 L N 4.755 125.811 121.223 -0.278 0.000 2.322 553 L HA 0.602 4.945 4.340 0.005 0.000 0.281 553 L C -1.086 175.574 176.870 -0.350 0.000 1.014 553 L CA -0.312 54.364 54.840 -0.273 0.000 0.815 553 L CB 1.698 43.593 42.059 -0.273 0.000 1.247 553 L HN 0.465 nan 8.230 nan 0.000 0.421 554 F N 2.450 122.196 119.950 -0.341 0.000 2.334 554 F HA 0.421 4.951 4.527 0.005 0.000 0.367 554 F C -0.196 175.344 175.800 -0.433 0.000 1.115 554 F CA -0.389 57.383 58.000 -0.381 0.000 1.116 554 F CB 0.535 39.105 39.000 -0.717 0.000 1.230 554 F HN 0.226 nan 8.300 nan 0.000 0.484 555 Y N 1.866 122.282 120.300 0.195 0.000 2.419 555 Y HA 0.465 5.018 4.550 0.005 0.000 0.328 555 Y C -0.033 176.251 175.900 0.641 0.000 1.162 555 Y CA -0.860 57.472 58.100 0.385 0.000 1.174 555 Y CB 1.626 40.200 38.460 0.190 0.000 1.228 555 Y HN 0.468 nan 8.280 nan 0.000 0.473 556 Q N 2.413 122.707 119.800 0.824 0.000 2.356 556 Q HA 0.514 4.857 4.340 0.005 0.000 0.270 556 Q C -1.734 174.456 176.000 0.317 0.000 1.058 556 Q CA -1.188 54.926 55.803 0.519 0.000 0.802 556 Q CB 2.439 31.292 28.738 0.193 0.000 1.303 556 Q HN 0.711 nan 8.270 nan 0.000 0.444 557 L N 3.400 124.646 121.223 0.038 0.000 2.418 557 L HA 0.194 4.537 4.340 0.005 0.000 0.274 557 L C -0.470 176.277 176.870 -0.205 0.000 1.135 557 L CA 0.018 54.600 54.840 -0.431 0.000 0.870 557 L CB 0.538 42.335 42.059 -0.436 0.000 1.154 557 L HN 0.742 nan 8.230 nan 0.000 0.462 558 M N 0.000 119.476 119.600 -0.206 0.000 2.572 558 M HA 0.000 4.483 4.480 0.005 0.000 0.227 558 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 558 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 558 M HN 0.000 nan 8.290 nan 0.000 0.411