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 3byv_1_A DATA FIRST_RESID 208 DATA SEQUENCE QGPGDVVIEE LFNRIPQANV RTTSEXMQSA ADSLVSTSLW NXGQPFRVES DATA SEQUENCE ELGERPRTLV RGTVLGQEDP YAYLEATDXE TGESFEVHVP YFTEXPPSNA DATA SEQUENCE IKQMKEEVLR LRLLRGIKNQ KQAKVHLRFI FPFDLVKDPQ KKKMIRVXXX DATA SEQUENCE XXXMWVLSRF FLYPRMQSNL QTFGEVLLSH SSTHKSLVHH ARLQLTLQVI DATA SEQUENCE RLLASLHHYG LVHTYLRPVD IVLDQRGGVF LTGFEHLVRD GARVVSSVSR DATA SEQUENCE GFEPPELEAR RATISYHRDR RTLMTFSFDA WALGLVIYWI WcADLPIXXX DATA SEQUENCE XXXGGSEWIF RScKNIPQPV RALLEGFLRY PKEDRLLPLQ AMETPEYEQL DATA SEQUENCE RTELSAALPL Y 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 208 Q HA 0.000 nan 4.340 nan 0.000 0.214 208 Q C 0.000 176.002 176.000 0.003 0.000 1.003 208 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 208 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 209 G N 1.596 110.388 108.800 -0.013 0.000 2.537 209 G HA2 0.679 4.637 3.960 -0.003 0.000 0.297 209 G HA3 0.679 4.637 3.960 -0.003 0.000 0.297 209 G C -2.635 172.250 174.900 -0.025 0.000 1.310 209 G CA -1.369 43.721 45.100 -0.018 0.000 1.027 209 G HN 0.239 nan 8.290 nan 0.000 0.505 210 P HA 0.249 nan 4.420 nan 0.000 0.267 210 P C 0.842 178.110 177.300 -0.053 0.000 1.205 210 P CA 1.481 64.563 63.100 -0.030 0.000 0.765 210 P CB 1.125 32.811 31.700 -0.023 0.000 0.828 211 G N 3.184 111.945 108.800 -0.066 0.000 2.253 211 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.251 211 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.251 211 G C 1.040 175.869 174.900 -0.117 0.000 0.998 211 G CA 0.389 45.424 45.100 -0.109 0.000 0.621 211 G HN 0.437 nan 8.290 nan 0.000 0.524 212 D N 0.646 120.999 120.400 -0.077 0.000 2.133 212 D HA -0.141 4.497 4.640 -0.003 0.000 0.195 212 D C 2.919 179.186 176.300 -0.054 0.000 0.997 212 D CA 2.126 56.089 54.000 -0.061 0.000 0.840 212 D CB -0.736 40.047 40.800 -0.028 0.000 0.947 212 D HN 0.974 nan 8.370 nan 0.000 0.452 213 V N -0.969 118.917 119.914 -0.046 0.000 2.546 213 V HA -0.228 3.890 4.120 -0.003 0.000 0.254 213 V C 2.303 178.335 176.094 -0.103 0.000 1.076 213 V CA 1.278 63.566 62.300 -0.019 0.000 1.087 213 V CB -1.094 30.753 31.823 0.040 0.000 0.674 213 V HN 0.045 nan 8.190 nan 0.000 0.470 214 V N 0.488 120.226 119.914 -0.292 0.000 2.307 214 V HA -0.181 3.937 4.120 -0.003 0.000 0.245 214 V C 2.495 178.457 176.094 -0.221 0.000 1.045 214 V CA 2.509 64.497 62.300 -0.521 0.000 1.024 214 V CB -0.515 30.964 31.823 -0.573 0.000 0.651 214 V HN 0.470 nan 8.190 nan 0.000 0.449 215 I N -0.062 120.419 120.570 -0.149 0.000 2.252 215 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 215 I C 2.602 178.708 176.117 -0.019 0.000 1.102 215 I CA 1.728 62.958 61.300 -0.117 0.000 1.385 215 I CB -0.390 37.501 38.000 -0.181 0.000 1.064 215 I HN 0.422 nan 8.210 nan 0.000 0.414 216 E N 1.230 121.479 120.200 0.081 0.000 2.070 216 E HA -0.338 4.010 4.350 -0.003 0.000 0.197 216 E C 2.040 178.743 176.600 0.172 0.000 1.004 216 E CA 1.930 58.448 56.400 0.195 0.000 0.805 216 E CB 0.012 29.794 29.700 0.136 0.000 0.744 216 E HN 0.356 nan 8.360 nan 0.000 0.451 217 E N 0.684 120.952 120.200 0.115 0.000 2.085 217 E HA -0.197 4.151 4.350 -0.003 0.000 0.194 217 E C 2.143 178.801 176.600 0.096 0.000 0.994 217 E CA 1.092 57.579 56.400 0.145 0.000 0.801 217 E CB -0.433 29.427 29.700 0.266 0.000 0.743 217 E HN 0.366 nan 8.360 nan 0.000 0.453 218 L N -0.615 120.616 121.223 0.013 0.000 2.013 218 L HA -0.194 4.144 4.340 -0.003 0.000 0.212 218 L C 2.035 178.845 176.870 -0.101 0.000 1.073 218 L CA 1.561 56.337 54.840 -0.106 0.000 0.753 218 L CB -0.316 41.645 42.059 -0.163 0.000 0.890 218 L HN 0.183 nan 8.230 nan 0.000 0.432 219 F N 0.068 120.073 119.950 0.092 0.000 2.134 219 F HA -0.206 4.320 4.527 -0.003 0.000 0.299 219 F C 2.434 178.247 175.800 0.021 0.000 1.097 219 F CA 1.197 59.238 58.000 0.067 0.000 1.264 219 F CB -1.000 38.056 39.000 0.095 0.000 1.001 219 F HN 0.203 nan 8.300 nan 0.000 0.479 220 N N 0.193 119.029 118.700 0.226 0.000 2.149 220 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 220 N C 1.885 177.444 175.510 0.082 0.000 1.019 220 N CA 1.163 54.294 53.050 0.134 0.000 0.857 220 N CB -0.330 38.230 38.487 0.121 0.000 0.997 220 N HN 0.325 nan 8.380 nan 0.000 0.426 221 R N -0.274 120.257 120.500 0.051 0.000 2.173 221 R HA 0.274 4.612 4.340 -0.003 0.000 0.208 221 R C 0.263 176.524 176.300 -0.065 0.000 1.035 221 R CA 0.444 56.556 56.100 0.021 0.000 1.004 221 R CB 0.545 30.870 30.300 0.043 0.000 0.917 221 R HN 0.121 nan 8.270 nan 0.000 0.462 222 I N 1.944 122.424 120.570 -0.148 0.000 2.502 222 I HA 0.191 4.359 4.170 -0.003 0.000 0.276 222 I C -1.947 174.088 176.117 -0.137 0.000 1.057 222 I CA -2.195 58.932 61.300 -0.288 0.000 1.163 222 I CB 2.027 39.659 38.000 -0.613 0.000 1.288 222 I HN -0.213 nan 8.210 nan 0.000 0.479 223 P HA -0.248 nan 4.420 nan 0.000 0.217 223 P C 1.512 178.813 177.300 0.001 0.000 1.151 223 P CA 1.144 64.248 63.100 0.007 0.000 0.849 223 P CB 0.274 31.988 31.700 0.024 0.000 0.787 224 Q N 0.026 119.795 119.800 -0.051 0.000 2.248 224 Q HA -0.157 4.181 4.340 -0.003 0.000 0.208 224 Q C 1.953 177.931 176.000 -0.036 0.000 0.984 224 Q CA 1.946 57.722 55.803 -0.045 0.000 0.875 224 Q CB -1.325 27.370 28.738 -0.072 0.000 0.910 224 Q HN 0.194 nan 8.270 nan 0.000 0.433 225 A N -0.126 122.656 122.820 -0.064 0.000 2.119 225 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 225 A C 0.799 178.605 177.584 0.369 0.000 1.153 225 A CA 0.755 52.824 52.037 0.053 0.000 0.692 225 A CB -0.181 18.750 19.000 -0.115 0.000 0.799 225 A HN 0.357 nan 8.150 nan 0.000 0.458 226 N N 0.784 119.632 118.700 0.247 0.000 3.209 226 N HA 0.266 5.005 4.740 -0.003 0.000 0.309 226 N C -1.249 174.313 175.510 0.087 0.000 1.384 226 N CA 0.218 53.360 53.050 0.153 0.000 1.173 226 N CB 1.039 39.570 38.487 0.074 0.000 1.460 226 N HN 0.075 nan 8.380 nan 0.000 0.534 227 V N 1.514 121.502 119.914 0.122 0.000 2.407 227 V HA 0.209 4.327 4.120 -0.003 0.000 0.291 227 V C 1.227 177.377 176.094 0.093 0.000 1.018 227 V CA -0.646 61.706 62.300 0.086 0.000 0.842 227 V CB 2.373 34.246 31.823 0.084 0.000 0.996 227 V HN 0.256 nan 8.190 nan 0.000 0.426 228 R N 3.881 124.417 120.500 0.061 0.000 2.062 228 R HA -0.011 4.328 4.340 -0.003 0.000 0.229 228 R C 1.118 177.464 176.300 0.077 0.000 1.128 228 R CA 1.927 58.067 56.100 0.067 0.000 0.960 228 R CB -0.066 30.273 30.300 0.065 0.000 0.855 228 R HN 0.822 nan 8.270 nan 0.000 0.432 229 T N -3.970 110.609 114.554 0.041 0.000 2.927 229 T HA 0.238 4.586 4.350 -0.003 0.000 0.286 229 T C 0.918 175.616 174.700 -0.005 0.000 1.040 229 T CA -0.170 61.923 62.100 -0.012 0.000 1.010 229 T CB 1.485 70.278 68.868 -0.126 0.000 1.177 229 T HN 0.241 nan 8.240 nan 0.000 0.546 230 T N -2.621 111.913 114.554 -0.032 0.000 3.160 230 T HA 0.214 4.562 4.350 -0.003 0.000 0.257 230 T C 1.355 176.050 174.700 -0.008 0.000 1.147 230 T CA 0.661 62.759 62.100 -0.005 0.000 1.064 230 T CB -0.806 68.049 68.868 -0.021 0.000 0.949 230 T HN 1.000 nan 8.240 nan 0.000 0.526 231 S N 0.516 116.194 115.700 -0.037 0.000 2.499 231 S HA 0.579 5.047 4.470 -0.003 0.000 0.238 231 S C 0.211 174.792 174.600 -0.032 0.000 1.205 231 S CA -0.721 57.456 58.200 -0.038 0.000 1.203 231 S CB 0.056 63.213 63.200 -0.073 0.000 0.954 231 S HN 0.387 nan 8.310 nan 0.000 0.484 235 Q N 0.508 120.285 119.800 -0.038 0.000 2.369 235 Q HA 0.019 4.357 4.340 -0.003 0.000 0.206 235 Q C 1.475 177.452 176.000 -0.039 0.000 0.963 235 Q CA 2.202 57.982 55.803 -0.040 0.000 0.894 235 Q CB -0.554 28.172 28.738 -0.020 0.000 0.965 235 Q HN 0.472 nan 8.270 nan 0.000 0.475 236 S N 0.127 115.806 115.700 -0.035 0.000 2.368 236 S HA -0.117 4.351 4.470 -0.003 0.000 0.225 236 S C 2.053 176.620 174.600 -0.055 0.000 1.030 236 S CA 1.127 59.306 58.200 -0.035 0.000 0.999 236 S CB -0.686 62.497 63.200 -0.027 0.000 0.844 236 S HN 0.585 nan 8.310 nan 0.000 0.459 237 A N 1.811 124.588 122.820 -0.071 0.000 1.898 237 A HA 0.370 4.688 4.320 -0.003 0.000 0.216 237 A C 2.581 180.082 177.584 -0.137 0.000 1.181 237 A CA 1.702 53.679 52.037 -0.100 0.000 0.620 237 A CB -1.509 17.426 19.000 -0.108 0.000 0.819 237 A HN 0.939 nan 8.150 nan 0.000 0.442 238 A N -0.200 122.535 122.820 -0.142 0.000 1.877 238 A HA -0.213 4.105 4.320 -0.003 0.000 0.216 238 A C 1.963 179.488 177.584 -0.098 0.000 1.186 238 A CA 1.926 53.871 52.037 -0.154 0.000 0.620 238 A CB -0.655 18.274 19.000 -0.120 0.000 0.822 238 A HN 0.496 nan 8.150 nan 0.000 0.443 239 D N 0.298 120.661 120.400 -0.062 0.000 2.116 239 D HA -0.154 4.484 4.640 -0.003 0.000 0.193 239 D C 2.312 178.580 176.300 -0.053 0.000 0.998 239 D CA 2.088 56.065 54.000 -0.038 0.000 0.836 239 D CB -0.084 40.703 40.800 -0.022 0.000 0.951 239 D HN 0.492 nan 8.370 nan 0.000 0.449 240 S N 0.150 115.811 115.700 -0.066 0.000 2.402 240 S HA -0.146 4.322 4.470 -0.003 0.000 0.229 240 S C 2.089 176.631 174.600 -0.098 0.000 1.021 240 S CA 0.561 58.717 58.200 -0.073 0.000 0.974 240 S CB -0.475 62.686 63.200 -0.065 0.000 0.800 240 S HN 0.251 nan 8.310 nan 0.000 0.484 241 L N 2.260 123.410 121.223 -0.122 0.000 1.994 241 L HA 0.014 4.352 4.340 -0.003 0.000 0.208 241 L C 2.464 179.249 176.870 -0.142 0.000 1.071 241 L CA 1.555 56.310 54.840 -0.141 0.000 0.745 241 L CB -0.930 41.013 42.059 -0.194 0.000 0.892 241 L HN 0.200 nan 8.230 nan 0.000 0.431 242 V N -0.718 119.116 119.914 -0.133 0.000 2.287 242 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 242 V C 2.573 178.544 176.094 -0.204 0.000 1.053 242 V CA 1.979 64.175 62.300 -0.173 0.000 1.027 242 V CB -0.741 31.027 31.823 -0.091 0.000 0.646 242 V HN 0.529 nan 8.190 nan 0.000 0.447 243 S N 0.060 115.688 115.700 -0.120 0.000 2.402 243 S HA -0.163 4.305 4.470 -0.003 0.000 0.229 243 S C 2.071 176.600 174.600 -0.118 0.000 1.021 243 S CA 1.787 59.930 58.200 -0.094 0.000 0.974 243 S CB -0.339 62.835 63.200 -0.044 0.000 0.800 243 S HN 0.867 nan 8.310 nan 0.000 0.484 244 T N -1.590 112.890 114.554 -0.123 0.000 3.081 244 T HA 0.228 4.576 4.350 -0.003 0.000 0.255 244 T C 1.740 176.352 174.700 -0.146 0.000 1.113 244 T CA 0.761 62.793 62.100 -0.114 0.000 1.082 244 T CB -0.001 68.810 68.868 -0.095 0.000 0.939 244 T HN 0.146 nan 8.240 nan 0.000 0.506 245 S N 0.250 115.832 115.700 -0.196 0.000 2.387 245 S HA 0.415 4.883 4.470 -0.003 0.000 0.221 245 S C 1.426 175.810 174.600 -0.361 0.000 1.041 245 S CA 0.446 58.506 58.200 -0.233 0.000 0.959 245 S CB -0.061 63.010 63.200 -0.216 0.000 0.843 245 S HN 0.442 nan 8.310 nan 0.000 0.488 246 L N -1.716 119.164 121.223 -0.571 0.000 3.223 246 L HA 0.391 4.729 4.340 -0.003 0.000 0.168 246 L C -0.630 175.599 176.870 -1.068 0.000 1.239 246 L CA -0.213 53.934 54.840 -1.154 0.000 0.856 246 L CB 0.321 41.121 42.059 -2.098 0.000 1.415 246 L HN 0.284 nan 8.230 nan 0.000 0.562 247 W N -0.316 120.865 121.300 -0.200 0.000 3.107 247 W HA 0.430 5.088 4.660 -0.003 0.000 0.331 247 W C -0.945 175.514 176.519 -0.099 0.000 1.204 247 W CA -0.762 56.478 57.345 -0.175 0.000 1.184 247 W CB 0.729 29.993 29.460 -0.327 0.000 1.421 247 W HN -0.030 nan 8.180 nan 0.000 0.544 251 Q N 1.943 121.824 119.800 0.135 0.000 2.297 251 Q HA 0.401 4.739 4.340 -0.003 0.000 0.267 251 Q C -2.296 173.816 176.000 0.186 0.000 1.006 251 Q CA -1.487 54.411 55.803 0.159 0.000 0.896 251 Q CB 1.245 30.102 28.738 0.198 0.000 1.186 251 Q HN 0.136 nan 8.270 nan 0.000 0.392 252 P HA 0.140 nan 4.420 nan 0.000 0.276 252 P C -1.310 176.077 177.300 0.144 0.000 1.230 252 P CA -0.013 63.124 63.100 0.062 0.000 0.776 252 P CB 0.178 31.889 31.700 0.019 0.000 0.888 253 F N -0.022 119.833 119.950 -0.159 0.000 2.596 253 F HA 0.620 5.145 4.527 -0.003 0.000 0.311 253 F C -0.569 175.164 175.800 -0.111 0.000 1.116 253 F CA -1.661 56.243 58.000 -0.159 0.000 0.957 253 F CB 1.466 40.229 39.000 -0.395 0.000 1.250 253 F HN 0.111 nan 8.300 nan 0.000 0.444 254 R N 2.478 123.018 120.500 0.067 0.000 2.410 254 R HA 0.735 5.073 4.340 -0.003 0.000 0.288 254 R C -0.978 175.370 176.300 0.080 0.000 1.051 254 R CA -0.675 55.423 56.100 -0.004 0.000 1.021 254 R CB 1.462 31.780 30.300 0.031 0.000 1.032 254 R HN 0.836 nan 8.270 nan 0.000 0.481 255 V N -0.124 119.788 119.914 -0.002 0.000 2.769 255 V HA 0.613 4.731 4.120 -0.003 0.000 0.312 255 V C -0.797 175.307 176.094 0.018 0.000 1.061 255 V CA -0.801 61.543 62.300 0.074 0.000 0.931 255 V CB 2.012 33.891 31.823 0.093 0.000 1.010 255 V HN 0.805 nan 8.190 nan 0.000 0.433 256 E N 1.774 121.986 120.200 0.020 0.000 2.234 256 E HA 0.507 4.855 4.350 -0.003 0.000 0.266 256 E C -0.945 175.641 176.600 -0.023 0.000 0.877 256 E CA -0.550 55.847 56.400 -0.005 0.000 0.758 256 E CB 2.168 31.870 29.700 0.002 0.000 1.170 256 E HN 0.904 nan 8.360 nan 0.000 0.415 257 S N 1.890 117.574 115.700 -0.027 0.000 2.565 257 S HA 0.058 4.526 4.470 -0.003 0.000 0.274 257 S C 0.751 175.334 174.600 -0.030 0.000 1.309 257 S CA -0.378 57.803 58.200 -0.032 0.000 1.043 257 S CB 0.666 63.849 63.200 -0.028 0.000 0.939 257 S HN 0.464 nan 8.310 nan 0.000 0.504 258 E N 3.343 123.523 120.200 -0.034 0.000 2.481 258 E HA 0.077 4.425 4.350 -0.003 0.000 0.195 258 E C 0.528 177.119 176.600 -0.015 0.000 1.047 258 E CA 0.471 56.854 56.400 -0.029 0.000 0.867 258 E CB 0.001 29.677 29.700 -0.039 0.000 0.858 258 E HN 0.701 nan 8.360 nan 0.000 0.513 259 L N -2.121 119.096 121.223 -0.011 0.000 3.333 259 L HA 0.500 4.838 4.340 -0.003 0.000 0.299 259 L C 0.885 177.747 176.870 -0.014 0.000 1.256 259 L CA -0.063 54.773 54.840 -0.007 0.000 1.037 259 L CB 1.018 43.078 42.059 0.003 0.000 1.423 259 L HN -0.004 nan 8.230 nan 0.000 0.605 260 G N -0.925 107.866 108.800 -0.016 0.000 2.165 260 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.144 260 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.144 260 G C -0.036 174.854 174.900 -0.018 0.000 1.049 260 G CA -0.716 44.374 45.100 -0.016 0.000 0.741 260 G HN 0.070 nan 8.290 nan 0.000 0.493 261 E N 0.138 120.326 120.200 -0.020 0.000 2.435 261 E HA 0.522 4.870 4.350 -0.003 0.000 0.256 261 E C 1.189 177.777 176.600 -0.020 0.000 1.245 261 E CA 0.306 56.693 56.400 -0.021 0.000 0.989 261 E CB 0.222 29.908 29.700 -0.023 0.000 0.983 261 E HN 0.843 nan 8.360 nan 0.000 0.480 262 R N 1.999 122.488 120.500 -0.018 0.000 2.590 262 R HA 0.219 4.557 4.340 -0.003 0.000 0.274 262 R C -2.027 174.258 176.300 -0.024 0.000 1.061 262 R CA -1.119 54.971 56.100 -0.017 0.000 1.081 262 R CB -1.485 28.809 30.300 -0.011 0.000 0.984 262 R HN 0.363 nan 8.270 nan 0.000 0.448 263 P HA 0.343 nan 4.420 nan 0.000 0.272 263 P C -0.911 176.364 177.300 -0.042 0.000 1.230 263 P CA -0.306 62.775 63.100 -0.031 0.000 0.788 263 P CB 0.783 32.471 31.700 -0.020 0.000 0.949 264 R N -0.716 119.744 120.500 -0.068 0.000 2.808 264 R HA 0.615 4.953 4.340 -0.003 0.000 0.272 264 R C -0.454 175.766 176.300 -0.133 0.000 0.995 264 R CA -0.760 55.287 56.100 -0.089 0.000 0.917 264 R CB 1.956 32.186 30.300 -0.116 0.000 1.217 264 R HN 0.495 nan 8.270 nan 0.000 0.471 265 T N 1.247 115.713 114.554 -0.147 0.000 2.779 265 T HA 0.567 4.915 4.350 -0.003 0.000 0.280 265 T C -0.407 174.102 174.700 -0.320 0.000 0.987 265 T CA -0.650 61.316 62.100 -0.223 0.000 0.966 265 T CB 0.514 69.303 68.868 -0.132 0.000 0.933 265 T HN 0.297 nan 8.240 nan 0.000 0.442 266 L N 3.695 124.540 121.223 -0.630 0.000 2.334 266 L HA 0.747 5.085 4.340 -0.003 0.000 0.270 266 L C -0.429 176.072 176.870 -0.615 0.000 1.018 266 L CA -1.477 52.949 54.840 -0.690 0.000 0.811 266 L CB 2.113 43.527 42.059 -1.074 0.000 1.271 266 L HN 0.411 nan 8.230 nan 0.000 0.443 267 V N 1.967 121.701 119.914 -0.300 0.000 2.384 267 V HA 0.342 4.460 4.120 -0.003 0.000 0.287 267 V C 0.307 176.410 176.094 0.015 0.000 1.020 267 V CA -0.700 61.536 62.300 -0.106 0.000 0.850 267 V CB 1.380 33.176 31.823 -0.045 0.000 0.987 267 V HN 0.643 nan 8.190 nan 0.000 0.436 268 R N 2.436 123.038 120.500 0.171 0.000 2.522 268 R HA 0.343 4.682 4.340 -0.003 0.000 0.284 268 R C 0.606 176.984 176.300 0.130 0.000 1.032 268 R CA 0.643 56.873 56.100 0.218 0.000 1.049 268 R CB 0.746 31.199 30.300 0.255 0.000 0.956 268 R HN 0.953 nan 8.270 nan 0.000 0.422 269 G N 0.995 109.866 108.800 0.117 0.000 3.008 269 G HA2 0.134 4.092 3.960 -0.003 0.000 0.181 269 G HA3 0.134 4.092 3.960 -0.003 0.000 0.181 269 G C -0.538 174.414 174.900 0.087 0.000 1.309 269 G CA -0.315 44.835 45.100 0.083 0.000 1.009 269 G HN 0.581 nan 8.290 nan 0.000 0.584 270 T N -1.148 113.447 114.554 0.069 0.000 2.913 270 T HA 0.379 4.727 4.350 -0.003 0.000 0.297 270 T C 0.056 174.804 174.700 0.080 0.000 1.029 270 T CA -0.423 61.715 62.100 0.064 0.000 1.104 270 T CB 0.864 69.759 68.868 0.045 0.000 0.964 270 T HN 0.340 nan 8.240 nan 0.000 0.532 271 V N 6.379 126.336 119.914 0.072 0.000 2.455 271 V HA 0.187 4.305 4.120 -0.003 0.000 0.273 271 V C 1.333 177.467 176.094 0.066 0.000 1.045 271 V CA -0.134 62.212 62.300 0.077 0.000 0.976 271 V CB 0.655 32.508 31.823 0.049 0.000 0.993 271 V HN 0.898 nan 8.190 nan 0.000 0.475 272 L N 4.036 125.317 121.223 0.097 0.000 2.307 272 L HA 0.443 4.781 4.340 -0.003 0.000 0.211 272 L C 1.259 178.161 176.870 0.054 0.000 1.099 272 L CA 1.048 55.943 54.840 0.092 0.000 0.816 272 L CB -0.110 42.041 42.059 0.154 0.000 0.952 272 L HN 0.933 nan 8.230 nan 0.000 0.455 273 G N -0.129 108.684 108.800 0.021 0.000 2.288 273 G HA2 0.095 4.053 3.960 -0.003 0.000 0.227 273 G HA3 0.095 4.053 3.960 -0.003 0.000 0.227 273 G C -1.807 172.993 174.900 -0.166 0.000 1.339 273 G CA -0.275 44.787 45.100 -0.064 0.000 1.057 273 G HN 0.148 nan 8.290 nan 0.000 0.470 274 Q N -0.606 119.017 119.800 -0.294 0.000 2.391 274 Q HA 0.685 5.023 4.340 -0.003 0.000 0.279 274 Q C -1.926 173.764 176.000 -0.517 0.000 1.028 274 Q CA -0.985 54.578 55.803 -0.399 0.000 0.836 274 Q CB 2.679 31.343 28.738 -0.124 0.000 1.414 274 Q HN 0.355 nan 8.270 nan 0.000 0.397 275 E N 2.237 122.042 120.200 -0.658 0.000 2.207 275 E HA 0.144 4.492 4.350 -0.003 0.000 0.250 275 E C -1.127 175.401 176.600 -0.121 0.000 0.890 275 E CA -0.624 55.574 56.400 -0.336 0.000 0.749 275 E CB 1.482 30.983 29.700 -0.331 0.000 1.193 275 E HN 0.665 nan 8.360 nan 0.000 0.423 276 D N 4.224 124.598 120.400 -0.043 0.000 2.730 276 D HA -0.085 4.553 4.640 -0.003 0.000 0.225 276 D C -1.591 174.628 176.300 -0.135 0.000 1.107 276 D CA -0.463 53.500 54.000 -0.062 0.000 0.837 276 D CB 0.771 41.576 40.800 0.009 0.000 1.171 276 D HN 0.125 nan 8.370 nan 0.000 0.498 277 P HA 0.171 nan 4.420 nan 0.000 0.241 277 P C -1.241 175.303 177.300 -1.259 0.000 1.783 277 P CA -0.324 62.184 63.100 -0.986 0.000 1.052 277 P CB -0.446 30.694 31.700 -0.934 0.000 1.594 278 Y N 0.454 120.533 120.300 -0.368 0.000 2.341 278 Y HA 0.580 5.128 4.550 -0.003 0.000 0.338 278 Y C 0.657 176.638 175.900 0.135 0.000 0.965 278 Y CA -1.221 56.858 58.100 -0.035 0.000 1.108 278 Y CB 1.720 40.276 38.460 0.160 0.000 1.180 278 Y HN 0.007 nan 8.280 nan 0.000 0.458 279 A N 3.271 126.349 122.820 0.431 0.000 2.363 279 A HA 0.600 4.918 4.320 -0.003 0.000 0.270 279 A C -1.526 176.282 177.584 0.372 0.000 1.121 279 A CA -0.310 51.880 52.037 0.255 0.000 0.800 279 A CB 0.140 19.241 19.000 0.168 0.000 1.052 279 A HN 0.585 nan 8.150 nan 0.000 0.493 280 Y N 2.817 123.141 120.300 0.041 0.000 2.377 280 Y HA 0.599 5.147 4.550 -0.003 0.000 0.339 280 Y C 0.054 176.004 175.900 0.084 0.000 1.011 280 Y CA -1.634 56.482 58.100 0.026 0.000 1.093 280 Y CB 1.744 40.139 38.460 -0.110 0.000 1.201 280 Y HN 0.611 nan 8.280 nan 0.000 0.455 281 L N 0.262 121.662 121.223 0.294 0.000 2.409 281 L HA 0.655 4.993 4.340 -0.003 0.000 0.255 281 L C -0.477 176.504 176.870 0.185 0.000 1.027 281 L CA -1.186 53.778 54.840 0.207 0.000 0.834 281 L CB 1.767 43.942 42.059 0.194 0.000 1.426 281 L HN 0.463 nan 8.230 nan 0.000 0.411 282 E N 0.816 121.099 120.200 0.139 0.000 2.266 282 E HA 0.745 5.093 4.350 -0.003 0.000 0.277 282 E C -1.391 175.284 176.600 0.124 0.000 1.018 282 E CA -0.309 56.159 56.400 0.114 0.000 0.840 282 E CB 2.026 31.769 29.700 0.072 0.000 1.082 282 E HN 0.918 nan 8.360 nan 0.000 0.395 283 A N 3.068 125.964 122.820 0.127 0.000 2.520 283 A HA 0.546 4.864 4.320 -0.003 0.000 0.298 283 A C -0.867 176.768 177.584 0.085 0.000 1.051 283 A CA -0.626 51.467 52.037 0.093 0.000 0.690 283 A CB 1.755 20.807 19.000 0.086 0.000 1.281 283 A HN 0.495 nan 8.150 nan 0.000 0.402 284 T N 1.782 116.348 114.554 0.020 0.000 2.823 284 T HA 0.396 4.744 4.350 -0.003 0.000 0.279 284 T C -0.175 174.514 174.700 -0.018 0.000 0.998 284 T CA -0.226 61.884 62.100 0.015 0.000 0.994 284 T CB 1.181 70.042 68.868 -0.011 0.000 0.960 284 T HN 0.748 nan 8.240 nan 0.000 0.448 288 T N -1.822 112.731 114.554 -0.001 0.000 3.060 288 T HA 0.361 4.709 4.350 -0.003 0.000 0.249 288 T C 1.589 176.277 174.700 -0.019 0.000 1.079 288 T CA 0.929 63.027 62.100 -0.003 0.000 1.013 288 T CB 0.756 69.632 68.868 0.013 0.000 0.975 288 T HN 0.760 nan 8.240 nan 0.000 0.518 289 G N 1.362 110.149 108.800 -0.022 0.000 2.175 289 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.265 289 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.265 289 G C -0.153 174.709 174.900 -0.065 0.000 0.979 289 G CA 0.359 45.437 45.100 -0.037 0.000 0.663 289 G HN 0.670 nan 8.290 nan 0.000 0.533 290 E N 0.678 120.832 120.200 -0.078 0.000 2.344 290 E HA 0.433 4.781 4.350 -0.003 0.000 0.270 290 E C 0.262 176.706 176.600 -0.260 0.000 1.021 290 E CA 0.278 56.554 56.400 -0.206 0.000 0.887 290 E CB 0.854 30.393 29.700 -0.267 0.000 0.997 290 E HN 0.168 nan 8.360 nan 0.000 0.429 291 S N 3.578 119.088 115.700 -0.317 0.000 2.442 291 S HA 0.459 4.928 4.470 -0.003 0.000 0.297 291 S C -1.123 173.256 174.600 -0.369 0.000 1.131 291 S CA -0.607 57.456 58.200 -0.228 0.000 1.092 291 S CB 0.188 63.310 63.200 -0.129 0.000 0.998 291 S HN 0.327 nan 8.310 nan 0.000 0.478 292 F N 1.899 121.821 119.950 -0.046 0.000 2.556 292 F HA 0.452 4.977 4.527 -0.003 0.000 0.327 292 F C 0.644 176.416 175.800 -0.046 0.000 1.059 292 F CA -0.963 57.001 58.000 -0.060 0.000 0.953 292 F CB 1.404 40.382 39.000 -0.037 0.000 1.227 292 F HN 0.493 nan 8.300 nan 0.000 0.478 293 E N 0.998 121.281 120.200 0.138 0.000 2.289 293 E HA 0.382 4.730 4.350 -0.003 0.000 0.278 293 E C -1.149 175.552 176.600 0.168 0.000 1.032 293 E CA -0.431 56.036 56.400 0.111 0.000 0.854 293 E CB 1.461 31.153 29.700 -0.013 0.000 1.046 293 E HN 0.210 nan 8.360 nan 0.000 0.409 294 V N 4.194 124.254 119.914 0.243 0.000 2.394 294 V HA 0.150 4.268 4.120 -0.003 0.000 0.282 294 V C -0.336 176.047 176.094 0.483 0.000 1.031 294 V CA -0.552 61.921 62.300 0.289 0.000 0.881 294 V CB 0.843 32.785 31.823 0.198 0.000 0.982 294 V HN 0.684 nan 8.190 nan 0.000 0.451 295 H N 3.215 122.494 119.070 0.348 0.000 2.623 295 H HA 0.468 5.022 4.556 -0.003 0.000 0.299 295 H C -0.808 174.908 175.328 0.647 0.000 1.052 295 H CA -0.767 55.553 56.048 0.453 0.000 1.231 295 H CB 1.796 31.727 29.762 0.282 0.000 1.389 295 H HN 0.448 nan 8.280 nan 0.000 0.469 296 V N 6.455 126.772 119.914 0.672 0.000 2.383 296 V HA 0.174 4.292 4.120 -0.003 0.000 0.275 296 V C -2.036 174.291 176.094 0.388 0.000 1.036 296 V CA -1.932 60.695 62.300 0.545 0.000 0.889 296 V CB 1.179 33.187 31.823 0.309 0.000 0.985 296 V HN 0.649 nan 8.190 nan 0.000 0.459 297 P HA 0.289 nan 4.420 nan 0.000 0.281 297 P C -1.337 175.815 177.300 -0.246 0.000 1.252 297 P CA -0.102 62.744 63.100 -0.424 0.000 0.778 297 P CB 0.482 31.947 31.700 -0.391 0.000 0.895 298 Y N 1.615 121.625 120.300 -0.484 0.000 2.567 298 Y HA 0.830 5.378 4.550 -0.003 0.000 0.333 298 Y C -1.044 174.490 175.900 -0.609 0.000 1.106 298 Y CA -1.417 56.504 58.100 -0.298 0.000 1.157 298 Y CB 1.228 39.622 38.460 -0.110 0.000 1.277 298 Y HN 0.155 nan 8.280 nan 0.000 0.490 299 F N -0.907 119.182 119.950 0.231 0.000 2.613 299 F HA 0.407 4.932 4.527 -0.003 0.000 0.310 299 F C 0.538 176.531 175.800 0.321 0.000 1.085 299 F CA -0.879 57.210 58.000 0.149 0.000 0.945 299 F CB 2.760 41.779 39.000 0.033 0.000 1.298 299 F HN 0.643 nan 8.300 nan 0.000 0.455 300 T N -3.289 111.512 114.554 0.412 0.000 3.069 300 T HA 0.253 4.601 4.350 -0.003 0.000 0.252 300 T C -0.072 174.875 174.700 0.412 0.000 1.053 300 T CA 0.076 62.420 62.100 0.408 0.000 0.964 300 T CB -0.202 68.813 68.868 0.245 0.000 1.005 300 T HN 0.621 nan 8.240 nan 0.000 0.532 304 P HA 0.077 nan 4.420 nan 0.000 0.269 304 P C 0.791 177.973 177.300 -0.195 0.000 1.215 304 P CA -0.140 62.823 63.100 -0.228 0.000 0.780 304 P CB 0.573 32.204 31.700 -0.116 0.000 0.898 305 S N 0.768 116.386 115.700 -0.136 0.000 2.423 305 S HA -0.165 4.303 4.470 -0.003 0.000 0.231 305 S C 1.223 175.777 174.600 -0.076 0.000 1.014 305 S CA 0.920 59.057 58.200 -0.105 0.000 0.965 305 S CB -0.874 62.278 63.200 -0.079 0.000 0.785 305 S HN 0.672 nan 8.310 nan 0.000 0.495 306 N N 2.006 120.671 118.700 -0.058 0.000 2.322 306 N HA 0.315 5.053 4.740 -0.003 0.000 0.194 306 N C 1.341 176.844 175.510 -0.012 0.000 1.126 306 N CA 0.586 53.620 53.050 -0.027 0.000 0.845 306 N CB -0.418 38.062 38.487 -0.012 0.000 0.976 306 N HN 0.419 nan 8.380 nan 0.000 0.475 307 A N 1.616 124.414 122.820 -0.035 0.000 1.903 307 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 307 A C 2.186 179.794 177.584 0.040 0.000 1.191 307 A CA 1.514 53.555 52.037 0.007 0.000 0.638 307 A CB -0.757 18.197 19.000 -0.078 0.000 0.823 307 A HN 0.338 nan 8.150 nan 0.000 0.451 308 I N -1.099 119.471 120.570 -0.001 0.000 2.286 308 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 308 I C 2.438 178.565 176.117 0.016 0.000 1.104 308 I CA 1.653 62.949 61.300 -0.006 0.000 1.397 308 I CB -0.193 37.785 38.000 -0.037 0.000 1.072 308 I HN 0.302 nan 8.210 nan 0.000 0.417 309 K N 1.005 121.414 120.400 0.015 0.000 2.103 309 K HA -0.227 4.091 4.320 -0.003 0.000 0.207 309 K C 2.160 178.793 176.600 0.055 0.000 1.048 309 K CA 1.527 57.830 56.287 0.026 0.000 0.930 309 K CB -0.109 32.400 32.500 0.013 0.000 0.716 309 K HN 0.263 nan 8.250 nan 0.000 0.444 310 Q N -0.109 119.731 119.800 0.068 0.000 2.096 310 Q HA -0.190 4.148 4.340 -0.003 0.000 0.204 310 Q C 2.229 178.329 176.000 0.166 0.000 0.982 310 Q CA 1.997 57.863 55.803 0.106 0.000 0.850 310 Q CB -0.297 28.512 28.738 0.118 0.000 0.901 310 Q HN 0.489 nan 8.270 nan 0.000 0.422 311 M N 0.349 120.055 119.600 0.177 0.000 2.132 311 M HA -0.158 4.320 4.480 -0.003 0.000 0.263 311 M C 2.051 178.528 176.300 0.295 0.000 1.065 311 M CA 1.264 56.738 55.300 0.290 0.000 1.122 311 M CB -0.179 32.429 32.600 0.013 0.000 1.365 311 M HN -0.056 nan 8.290 nan 0.000 0.411 312 K N 0.786 121.277 120.400 0.151 0.000 2.032 312 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 312 K C 1.728 178.400 176.600 0.121 0.000 1.048 312 K CA 1.572 57.931 56.287 0.119 0.000 0.927 312 K CB -0.361 32.176 32.500 0.061 0.000 0.712 312 K HN 0.374 nan 8.250 nan 0.000 0.441 313 E N -0.061 120.203 120.200 0.108 0.000 2.110 313 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 313 E C 2.022 178.683 176.600 0.103 0.000 0.988 313 E CA 1.206 57.657 56.400 0.087 0.000 0.804 313 E CB -0.015 29.728 29.700 0.071 0.000 0.745 313 E HN 0.445 nan 8.360 nan 0.000 0.458 314 E N 0.739 121.026 120.200 0.145 0.000 2.077 314 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 314 E C 2.027 178.707 176.600 0.133 0.000 0.989 314 E CA 1.419 57.899 56.400 0.133 0.000 0.800 314 E CB 0.072 29.867 29.700 0.158 0.000 0.746 314 E HN 0.035 nan 8.360 nan 0.000 0.452 315 V N 1.369 121.371 119.914 0.145 0.000 2.407 315 V HA -0.231 3.887 4.120 -0.003 0.000 0.248 315 V C 2.374 178.495 176.094 0.046 0.000 1.055 315 V CA 1.453 63.817 62.300 0.106 0.000 1.049 315 V CB -0.444 31.451 31.823 0.120 0.000 0.662 315 V HN 0.376 nan 8.190 nan 0.000 0.455 316 L N -0.599 120.649 121.223 0.042 0.000 2.465 316 L HA -0.036 4.302 4.340 -0.003 0.000 0.224 316 L C 2.560 179.417 176.870 -0.022 0.000 1.145 316 L CA 0.763 55.600 54.840 -0.006 0.000 0.834 316 L CB -0.584 41.480 42.059 0.008 0.000 0.944 316 L HN 0.257 nan 8.230 nan 0.000 0.451 317 R N -0.077 120.443 120.500 0.033 0.000 2.200 317 R HA -0.179 4.159 4.340 -0.003 0.000 0.234 317 R C 2.158 178.391 176.300 -0.111 0.000 1.127 317 R CA 0.864 56.992 56.100 0.047 0.000 0.989 317 R CB -0.337 30.062 30.300 0.165 0.000 0.869 317 R HN 0.216 nan 8.270 nan 0.000 0.459 318 L N 1.243 122.240 121.223 -0.376 0.000 2.081 318 L HA -0.215 4.123 4.340 -0.003 0.000 0.212 318 L C 1.915 178.522 176.870 -0.439 0.000 1.080 318 L CA 1.761 56.098 54.840 -0.838 0.000 0.754 318 L CB -0.213 41.411 42.059 -0.725 0.000 0.893 318 L HN -0.014 nan 8.230 nan 0.000 0.433 319 R N -0.426 119.933 120.500 -0.236 0.000 2.249 319 R HA -0.066 4.272 4.340 -0.003 0.000 0.230 319 R C 2.090 178.330 176.300 -0.100 0.000 1.121 319 R CA 0.924 56.939 56.100 -0.142 0.000 0.997 319 R CB -0.948 29.302 30.300 -0.084 0.000 0.867 319 R HN 0.453 nan 8.270 nan 0.000 0.465 320 L N 0.199 121.361 121.223 -0.102 0.000 2.376 320 L HA -0.056 4.282 4.340 -0.003 0.000 0.219 320 L C 0.315 177.168 176.870 -0.028 0.000 1.133 320 L CA 0.228 55.047 54.840 -0.036 0.000 0.816 320 L CB -0.187 41.871 42.059 -0.002 0.000 0.933 320 L HN -0.025 nan 8.230 nan 0.000 0.449 321 L N 0.962 122.100 121.223 -0.141 0.000 2.385 321 L HA 0.155 4.493 4.340 -0.003 0.000 0.285 321 L C 0.763 177.640 176.870 0.010 0.000 1.125 321 L CA 0.379 55.099 54.840 -0.199 0.000 0.890 321 L CB 0.149 41.902 42.059 -0.509 0.000 1.251 321 L HN 0.043 nan 8.230 nan 0.000 0.445 322 R N 2.596 123.216 120.500 0.200 0.000 2.502 322 R HA 0.265 4.603 4.340 -0.003 0.000 0.292 322 R C 1.172 177.575 176.300 0.171 0.000 0.998 322 R CA 1.103 57.290 56.100 0.145 0.000 1.056 322 R CB 0.182 30.561 30.300 0.131 0.000 0.939 322 R HN 0.845 nan 8.270 nan 0.000 0.411 323 G N 4.076 112.923 108.800 0.078 0.000 2.157 323 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.248 323 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.248 323 G C 0.036 174.966 174.900 0.051 0.000 0.979 323 G CA -0.095 45.043 45.100 0.063 0.000 0.650 323 G HN 0.501 nan 8.290 nan 0.000 0.529 324 I N 0.980 121.562 120.570 0.020 0.000 2.325 324 I HA 0.268 4.436 4.170 -0.003 0.000 0.291 324 I C 1.269 177.348 176.117 -0.064 0.000 1.019 324 I CA -0.016 61.266 61.300 -0.030 0.000 1.302 324 I CB 1.385 39.317 38.000 -0.114 0.000 1.401 324 I HN 0.239 nan 8.210 nan 0.000 0.485 325 K N 5.702 126.072 120.400 -0.049 0.000 2.211 325 K HA -0.019 4.299 4.320 -0.003 0.000 0.201 325 K C 0.107 176.649 176.600 -0.096 0.000 1.052 325 K CA 0.761 57.011 56.287 -0.062 0.000 0.973 325 K CB 0.418 32.895 32.500 -0.039 0.000 0.766 325 K HN 0.850 nan 8.250 nan 0.000 0.466 326 N N -2.163 116.468 118.700 -0.115 0.000 2.934 326 N HA 0.053 4.791 4.740 -0.003 0.000 0.253 326 N C -0.337 175.055 175.510 -0.196 0.000 1.466 326 N CA -0.734 52.222 53.050 -0.157 0.000 0.858 326 N CB 0.863 39.263 38.487 -0.146 0.000 1.459 326 N HN -0.263 nan 8.380 nan 0.000 0.532 327 Q N -0.092 119.552 119.800 -0.259 0.000 2.230 327 Q HA 0.082 4.420 4.340 -0.003 0.000 0.202 327 Q C 1.415 177.204 176.000 -0.352 0.000 0.963 327 Q CA 1.189 56.843 55.803 -0.248 0.000 0.866 327 Q CB -0.046 28.537 28.738 -0.259 0.000 0.931 327 Q HN 0.675 nan 8.270 nan 0.000 0.452 328 K N 0.596 120.696 120.400 -0.500 0.000 2.026 328 K HA -0.217 4.101 4.320 -0.003 0.000 0.208 328 K C 1.977 178.465 176.600 -0.187 0.000 1.048 328 K CA 1.416 57.472 56.287 -0.384 0.000 0.929 328 K CB 0.077 32.385 32.500 -0.321 0.000 0.713 328 K HN 0.244 nan 8.250 nan 0.000 0.439 329 Q N -0.333 119.381 119.800 -0.144 0.000 2.096 329 Q HA -0.189 4.149 4.340 -0.003 0.000 0.204 329 Q C 2.110 178.113 176.000 0.006 0.000 0.982 329 Q CA 1.707 57.474 55.803 -0.059 0.000 0.850 329 Q CB -0.203 28.572 28.738 0.061 0.000 0.901 329 Q HN 0.410 nan 8.270 nan 0.000 0.422 330 A N 1.299 124.136 122.820 0.029 0.000 1.933 330 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 330 A C 2.043 179.748 177.584 0.202 0.000 1.175 330 A CA 1.438 53.547 52.037 0.121 0.000 0.628 330 A CB -0.370 18.758 19.000 0.213 0.000 0.814 330 A HN 0.148 nan 8.150 nan 0.000 0.444 331 K N -0.202 120.333 120.400 0.226 0.000 2.031 331 K HA -0.041 4.277 4.320 -0.003 0.000 0.205 331 K C 1.900 178.655 176.600 0.259 0.000 1.049 331 K CA 1.562 58.054 56.287 0.343 0.000 0.939 331 K CB -0.238 32.499 32.500 0.395 0.000 0.717 331 K HN 0.264 nan 8.250 nan 0.000 0.438 332 V N 1.056 121.002 119.914 0.053 0.000 2.323 332 V HA -0.185 3.933 4.120 -0.003 0.000 0.244 332 V C 2.277 178.330 176.094 -0.069 0.000 1.041 332 V CA 1.616 63.881 62.300 -0.057 0.000 1.025 332 V CB -0.550 31.102 31.823 -0.284 0.000 0.656 332 V HN 0.375 nan 8.190 nan 0.000 0.451 333 H N -0.658 118.433 119.070 0.034 0.000 2.448 333 H HA 0.205 4.759 4.556 -0.003 0.000 0.292 333 H C 1.896 177.178 175.328 -0.077 0.000 1.035 333 H CA 1.051 57.092 56.048 -0.012 0.000 1.349 333 H CB 0.231 29.987 29.762 -0.010 0.000 1.425 333 H HN 0.339 nan 8.280 nan 0.000 0.539 334 L N -0.575 120.626 121.223 -0.036 0.000 2.701 334 L HA 0.230 4.568 4.340 -0.003 0.000 0.238 334 L C 0.538 177.212 176.870 -0.327 0.000 1.106 334 L CA -0.011 54.605 54.840 -0.372 0.000 0.898 334 L CB 0.519 42.038 42.059 -0.899 0.000 1.188 334 L HN -0.030 nan 8.230 nan 0.000 0.508 335 R N 0.152 120.662 120.500 0.016 0.000 3.525 335 R HA -0.172 4.166 4.340 -0.003 0.000 0.276 335 R C -1.084 175.597 176.300 0.635 0.000 1.116 335 R CA 0.388 56.631 56.100 0.239 0.000 0.745 335 R CB -1.864 28.277 30.300 -0.265 0.000 1.185 335 R HN 0.083 nan 8.270 nan 0.000 0.454 336 F N 0.752 120.964 119.950 0.437 0.000 2.427 336 F HA 0.501 5.026 4.527 -0.003 0.000 0.346 336 F C 0.872 176.986 175.800 0.523 0.000 1.120 336 F CA -1.841 56.462 58.000 0.505 0.000 1.033 336 F CB 1.055 40.314 39.000 0.431 0.000 1.126 336 F HN -0.093 nan 8.300 nan 0.000 0.462 337 I N 4.626 125.576 120.570 0.633 0.000 2.355 337 I HA 0.337 4.505 4.170 -0.003 0.000 0.288 337 I C -0.758 175.573 176.117 0.357 0.000 0.999 337 I CA -0.360 61.208 61.300 0.448 0.000 1.163 337 I CB 0.983 39.087 38.000 0.173 0.000 1.316 337 I HN 0.328 nan 8.210 nan 0.000 0.454 338 F N 6.529 126.720 119.950 0.402 0.000 2.541 338 F HA 0.531 5.056 4.527 -0.003 0.000 0.331 338 F C -2.045 173.738 175.800 -0.028 0.000 1.057 338 F CA -2.420 55.723 58.000 0.239 0.000 0.975 338 F CB 1.269 40.339 39.000 0.116 0.000 1.246 338 F HN 0.228 nan 8.300 nan 0.000 0.484 339 P HA -0.011 nan 4.420 nan 0.000 0.267 339 P C 0.354 177.602 177.300 -0.087 0.000 1.205 339 P CA 0.243 62.841 63.100 -0.836 0.000 0.765 339 P CB 0.262 31.435 31.700 -0.877 0.000 0.828 340 F N 0.801 120.526 119.950 -0.375 0.000 2.234 340 F HA 0.019 4.544 4.527 -0.003 0.000 0.299 340 F C 1.242 176.977 175.800 -0.107 0.000 1.087 340 F CA 1.267 59.185 58.000 -0.136 0.000 1.340 340 F CB -0.350 38.652 39.000 0.003 0.000 1.031 340 F HN 0.278 nan 8.300 nan 0.000 0.500 341 D N -1.676 118.762 120.400 0.064 0.000 2.653 341 D HA 0.325 4.963 4.640 -0.003 0.000 0.258 341 D C -1.962 174.409 176.300 0.117 0.000 1.252 341 D CA -0.562 53.464 54.000 0.044 0.000 0.777 341 D CB 1.688 42.469 40.800 -0.031 0.000 1.339 341 D HN -0.170 nan 8.370 nan 0.000 0.422 342 L N 2.513 123.791 121.223 0.090 0.000 2.343 342 L HA 0.712 5.050 4.340 -0.003 0.000 0.278 342 L C -1.092 175.750 176.870 -0.046 0.000 0.996 342 L CA -0.599 54.264 54.840 0.037 0.000 0.831 342 L CB 1.103 43.190 42.059 0.045 0.000 1.232 342 L HN 0.301 nan 8.230 nan 0.000 0.413 343 V N 2.230 122.089 119.914 -0.092 0.000 3.102 343 V HA 0.813 4.931 4.120 -0.003 0.000 0.312 343 V C -0.953 174.975 176.094 -0.277 0.000 1.135 343 V CA -0.826 61.415 62.300 -0.099 0.000 1.022 343 V CB 1.929 33.754 31.823 0.004 0.000 1.056 343 V HN 0.899 nan 8.190 nan 0.000 0.436 344 K N 0.209 120.494 120.400 -0.191 0.000 2.385 344 K HA 0.632 4.950 4.320 -0.003 0.000 0.248 344 K C -1.389 175.220 176.600 0.014 0.000 0.955 344 K CA -0.601 55.532 56.287 -0.256 0.000 0.816 344 K CB 2.358 34.765 32.500 -0.154 0.000 1.250 344 K HN 0.677 nan 8.250 nan 0.000 0.434 345 D N 2.872 123.371 120.400 0.164 0.000 2.347 345 D HA 0.183 4.821 4.640 -0.003 0.000 0.235 345 D C -1.602 174.818 176.300 0.200 0.000 1.149 345 D CA -2.532 51.686 54.000 0.363 0.000 0.850 345 D CB 1.470 42.694 40.800 0.707 0.000 1.061 345 D HN 0.332 nan 8.370 nan 0.000 0.487 346 P HA -0.058 nan 4.420 nan 0.000 0.234 346 P C 0.522 177.880 177.300 0.097 0.000 1.167 346 P CA 0.734 63.888 63.100 0.091 0.000 0.763 346 P CB 0.308 32.049 31.700 0.069 0.000 0.835 347 Q N -0.933 118.951 119.800 0.138 0.000 2.280 347 Q HA 0.096 4.434 4.340 -0.003 0.000 0.201 347 Q C 0.100 176.166 176.000 0.111 0.000 0.890 347 Q CA 0.200 56.076 55.803 0.122 0.000 0.947 347 Q CB 0.343 29.167 28.738 0.143 0.000 1.081 347 Q HN 0.113 nan 8.270 nan 0.000 0.502 348 K N 0.994 121.463 120.400 0.115 0.000 2.203 348 K HA 0.353 4.671 4.320 -0.003 0.000 0.251 348 K C -0.226 176.405 176.600 0.051 0.000 0.944 348 K CA -0.571 55.766 56.287 0.083 0.000 0.829 348 K CB 1.462 34.029 32.500 0.112 0.000 1.125 348 K HN -0.083 nan 8.250 nan 0.000 0.430 349 K N 1.439 121.857 120.400 0.031 0.000 2.380 349 K HA -0.029 4.289 4.320 -0.003 0.000 0.267 349 K C 1.170 177.784 176.600 0.023 0.000 0.990 349 K CA 0.195 56.496 56.287 0.022 0.000 0.946 349 K CB 0.555 33.066 32.500 0.017 0.000 0.937 349 K HN 0.494 nan 8.250 nan 0.000 0.491 350 K N 1.747 122.154 120.400 0.012 0.000 2.218 350 K HA -0.143 4.175 4.320 -0.003 0.000 0.205 350 K C 0.638 177.246 176.600 0.013 0.000 1.046 350 K CA 1.460 57.746 56.287 -0.000 0.000 0.933 350 K CB 0.154 32.645 32.500 -0.015 0.000 0.728 350 K HN 0.523 nan 8.250 nan 0.000 0.454 351 M N 0.877 120.497 119.600 0.033 0.000 2.277 351 M HA 0.326 4.804 4.480 -0.003 0.000 0.282 351 M C -1.939 174.412 176.300 0.086 0.000 1.074 351 M CA -0.567 54.775 55.300 0.070 0.000 0.954 351 M CB 1.739 34.373 32.600 0.057 0.000 1.672 351 M HN -0.118 nan 8.290 nan 0.000 0.471 352 I N 4.405 125.030 120.570 0.092 0.000 2.382 352 I HA 0.442 4.610 4.170 -0.003 0.000 0.286 352 I C -0.225 175.884 176.117 -0.014 0.000 1.002 352 I CA -0.501 60.813 61.300 0.023 0.000 1.135 352 I CB 1.688 39.678 38.000 -0.017 0.000 1.288 352 I HN 0.648 nan 8.210 nan 0.000 0.448 353 R N 6.629 127.051 120.500 -0.130 0.000 2.287 353 R HA 0.526 4.864 4.340 -0.003 0.000 0.327 353 R C -0.988 175.108 176.300 -0.341 0.000 1.109 353 R CA -0.240 55.602 56.100 -0.430 0.000 1.013 353 R CB 1.056 31.021 30.300 -0.558 0.000 1.126 353 R HN 0.533 nan 8.270 nan 0.000 0.503 362 W N 2.099 123.484 121.300 0.141 0.000 2.666 362 W HA 0.753 5.411 4.660 -0.003 0.000 0.334 362 W C -0.394 176.280 176.519 0.259 0.000 1.051 362 W CA -0.843 56.588 57.345 0.143 0.000 1.224 362 W CB 2.072 31.590 29.460 0.096 0.000 1.405 362 W HN 0.578 nan 8.180 nan 0.000 0.513 363 V N 1.587 121.723 119.914 0.370 0.000 2.769 363 V HA 0.639 4.757 4.120 -0.003 0.000 0.312 363 V C -0.902 175.367 176.094 0.292 0.000 1.061 363 V CA -1.167 61.337 62.300 0.341 0.000 0.931 363 V CB 1.872 33.798 31.823 0.173 0.000 1.010 363 V HN 0.474 nan 8.190 nan 0.000 0.433 364 L N 3.532 124.952 121.223 0.328 0.000 2.357 364 L HA 0.483 4.821 4.340 -0.003 0.000 0.273 364 L C 1.279 178.259 176.870 0.183 0.000 1.080 364 L CA -0.090 54.867 54.840 0.195 0.000 0.803 364 L CB 2.155 44.320 42.059 0.178 0.000 1.174 364 L HN 1.002 nan 8.230 nan 0.000 0.443 365 S N 0.910 116.660 115.700 0.082 0.000 2.763 365 S HA 0.228 4.696 4.470 -0.003 0.000 0.237 365 S C 0.302 174.651 174.600 -0.418 0.000 0.966 365 S CA -0.550 57.686 58.200 0.061 0.000 1.017 365 S CB -0.299 62.952 63.200 0.085 0.000 0.780 365 S HN 0.477 nan 8.310 nan 0.000 0.476 366 R N 1.137 121.401 120.500 -0.394 0.000 2.445 366 R HA 0.753 5.091 4.340 -0.003 0.000 0.308 366 R C -1.032 174.971 176.300 -0.495 0.000 0.961 366 R CA -0.714 55.038 56.100 -0.579 0.000 0.862 366 R CB 0.794 30.929 30.300 -0.275 0.000 1.144 366 R HN 0.429 nan 8.270 nan 0.000 0.447 367 F N 1.053 121.013 119.950 0.016 0.000 2.626 367 F HA 0.558 5.083 4.527 -0.003 0.000 0.311 367 F C -0.554 175.229 175.800 -0.028 0.000 1.088 367 F CA -1.273 56.766 58.000 0.064 0.000 0.949 367 F CB 1.007 40.168 39.000 0.269 0.000 1.322 367 F HN 0.124 nan 8.300 nan 0.000 0.461 368 F N 2.045 122.227 119.950 0.387 0.000 2.384 368 F HA 0.559 5.084 4.527 -0.003 0.000 0.338 368 F C 0.031 175.867 175.800 0.059 0.000 1.103 368 F CA -0.904 57.171 58.000 0.124 0.000 1.157 368 F CB 1.009 40.054 39.000 0.075 0.000 1.167 368 F HN 0.177 nan 8.300 nan 0.000 0.529 369 L N 3.610 124.875 121.223 0.070 0.000 2.309 369 L HA 0.461 4.799 4.340 -0.003 0.000 0.282 369 L C -1.125 175.585 176.870 -0.266 0.000 1.036 369 L CA -0.743 54.034 54.840 -0.105 0.000 0.806 369 L CB 1.216 43.042 42.059 -0.387 0.000 1.220 369 L HN 0.553 nan 8.230 nan 0.000 0.429 370 Y N 2.328 122.480 120.300 -0.246 0.000 2.581 370 Y HA 0.437 4.985 4.550 -0.003 0.000 0.345 370 Y C -2.210 173.395 175.900 -0.492 0.000 1.036 370 Y CA -1.951 55.810 58.100 -0.565 0.000 1.042 370 Y CB 2.329 40.336 38.460 -0.755 0.000 1.289 370 Y HN 0.389 nan 8.280 nan 0.000 0.471 371 P HA 0.108 nan 4.420 nan 0.000 0.272 371 P C -0.710 176.411 177.300 -0.300 0.000 1.223 371 P CA -0.339 62.482 63.100 -0.464 0.000 0.784 371 P CB 0.768 32.144 31.700 -0.539 0.000 0.923 372 R N 2.504 122.861 120.500 -0.239 0.000 2.421 372 R HA 0.291 4.629 4.340 -0.003 0.000 0.305 372 R C 0.502 176.676 176.300 -0.210 0.000 1.039 372 R CA 0.189 56.179 56.100 -0.183 0.000 1.003 372 R CB -0.142 30.067 30.300 -0.152 0.000 0.959 372 R HN 0.565 nan 8.270 nan 0.000 0.427 373 M N 1.810 121.297 119.600 -0.189 0.000 2.705 373 M HA 0.185 4.663 4.480 -0.003 0.000 0.311 373 M C 1.034 177.240 176.300 -0.157 0.000 1.214 373 M CA -0.727 54.465 55.300 -0.181 0.000 0.920 373 M CB 1.748 34.245 32.600 -0.172 0.000 1.687 373 M HN 0.361 nan 8.290 nan 0.000 0.481 374 Q N 0.479 120.159 119.800 -0.200 0.000 2.304 374 Q HA 0.196 4.535 4.340 -0.003 0.000 0.204 374 Q C 0.295 176.197 176.000 -0.164 0.000 0.936 374 Q CA 0.677 56.279 55.803 -0.336 0.000 0.878 374 Q CB 0.794 29.023 28.738 -0.849 0.000 0.983 374 Q HN 0.740 nan 8.270 nan 0.000 0.516 375 S N -1.611 114.085 115.700 -0.008 0.000 2.724 375 S HA 0.524 4.992 4.470 -0.003 0.000 0.278 375 S C -1.845 172.824 174.600 0.114 0.000 1.190 375 S CA -0.414 57.869 58.200 0.138 0.000 0.860 375 S CB 0.229 63.656 63.200 0.378 0.000 1.206 375 S HN 0.525 nan 8.310 nan 0.000 0.507 376 N N -0.014 118.763 118.700 0.127 0.000 2.380 376 N HA 0.527 5.265 4.740 -0.003 0.000 0.290 376 N C 0.051 175.625 175.510 0.107 0.000 1.236 376 N CA -0.867 52.221 53.050 0.062 0.000 0.780 376 N CB 0.886 39.386 38.487 0.021 0.000 1.438 376 N HN 0.399 nan 8.380 nan 0.000 0.491 377 L N 0.011 121.259 121.223 0.043 0.000 2.418 377 L HA 0.156 4.494 4.340 -0.003 0.000 0.218 377 L C 2.154 179.121 176.870 0.162 0.000 1.125 377 L CA 1.362 56.272 54.840 0.116 0.000 0.835 377 L CB -0.933 41.151 42.059 0.041 0.000 0.953 377 L HN 0.891 nan 8.230 nan 0.000 0.454 378 Q N -0.940 118.841 119.800 -0.032 0.000 1.993 378 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 378 Q C 1.824 178.027 176.000 0.337 0.000 0.984 378 Q CA 2.741 58.477 55.803 -0.113 0.000 0.837 378 Q CB -0.177 28.410 28.738 -0.252 0.000 0.902 378 Q HN 0.502 nan 8.270 nan 0.000 0.423 379 T N 0.682 115.371 114.554 0.225 0.000 2.665 379 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 379 T C 1.376 176.250 174.700 0.289 0.000 1.035 379 T CA 1.532 63.779 62.100 0.244 0.000 1.151 379 T CB -0.547 68.430 68.868 0.182 0.000 0.862 379 T HN 0.331 nan 8.240 nan 0.000 0.438 380 F N 1.721 121.755 119.950 0.141 0.000 2.171 380 F HA 0.045 4.570 4.527 -0.003 0.000 0.300 380 F C 2.411 178.248 175.800 0.062 0.000 1.090 380 F CA 1.183 59.222 58.000 0.065 0.000 1.293 380 F CB -0.609 38.409 39.000 0.031 0.000 1.013 380 F HN 0.197 nan 8.300 nan 0.000 0.486 381 G N -0.716 108.326 108.800 0.403 0.000 2.422 381 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 381 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 381 G C 1.513 176.394 174.900 -0.032 0.000 1.140 381 G CA 0.729 45.952 45.100 0.204 0.000 0.775 381 G HN 0.409 nan 8.290 nan 0.000 0.545 382 E N -0.191 120.080 120.200 0.119 0.000 2.106 382 E HA -0.047 4.301 4.350 -0.003 0.000 0.192 382 E C 2.695 179.272 176.600 -0.038 0.000 0.984 382 E CA 0.636 57.044 56.400 0.013 0.000 0.806 382 E CB -0.003 29.780 29.700 0.138 0.000 0.750 382 E HN 0.296 nan 8.360 nan 0.000 0.458 383 V N 1.437 121.308 119.914 -0.071 0.000 2.358 383 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 383 V C 2.275 178.255 176.094 -0.190 0.000 1.047 383 V CA 1.322 63.535 62.300 -0.146 0.000 1.035 383 V CB -0.375 31.256 31.823 -0.319 0.000 0.658 383 V HN 0.280 nan 8.190 nan 0.000 0.452 384 L N -0.801 120.228 121.223 -0.324 0.000 2.042 384 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 384 L C 2.477 179.258 176.870 -0.148 0.000 1.076 384 L CA 1.463 56.133 54.840 -0.284 0.000 0.749 384 L CB -0.598 41.272 42.059 -0.315 0.000 0.893 384 L HN 0.342 nan 8.230 nan 0.000 0.432 385 L N -0.010 121.123 121.223 -0.149 0.000 2.017 385 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 385 L C 2.877 179.706 176.870 -0.068 0.000 1.073 385 L CA 2.217 56.984 54.840 -0.122 0.000 0.745 385 L CB -0.514 41.442 42.059 -0.172 0.000 0.894 385 L HN 0.377 nan 8.230 nan 0.000 0.432 386 S N -1.877 113.803 115.700 -0.032 0.000 2.419 386 S HA -0.222 4.246 4.470 -0.003 0.000 0.233 386 S C 1.607 176.117 174.600 -0.150 0.000 1.016 386 S CA 1.404 59.573 58.200 -0.052 0.000 0.974 386 S CB -0.797 62.408 63.200 0.008 0.000 0.786 386 S HN 0.679 nan 8.310 nan 0.000 0.492 387 H N 1.135 120.159 119.070 -0.076 0.000 2.549 387 H HA 0.370 4.924 4.556 -0.003 0.000 0.279 387 H C 2.158 177.491 175.328 0.008 0.000 1.018 387 H CA 0.376 56.418 56.048 -0.009 0.000 1.175 387 H CB 0.170 29.890 29.762 -0.070 0.000 1.485 387 H HN 0.621 nan 8.280 nan 0.000 0.543 388 S N -0.414 115.304 115.700 0.030 0.000 2.442 388 S HA -0.177 4.291 4.470 -0.003 0.000 0.236 388 S C 1.966 176.571 174.600 0.008 0.000 1.007 388 S CA 1.229 59.435 58.200 0.010 0.000 0.965 388 S CB -0.200 62.989 63.200 -0.018 0.000 0.773 388 S HN 0.450 nan 8.310 nan 0.000 0.504 389 S N -0.192 115.502 115.700 -0.012 0.000 2.483 389 S HA 0.111 4.579 4.470 -0.003 0.000 0.221 389 S C 1.759 176.330 174.600 -0.048 0.000 1.030 389 S CA 0.532 58.713 58.200 -0.032 0.000 0.925 389 S CB -0.830 62.344 63.200 -0.043 0.000 0.795 389 S HN 0.417 nan 8.310 nan 0.000 0.511 390 T N 1.381 115.911 114.554 -0.039 0.000 2.857 390 T HA 0.014 4.362 4.350 -0.003 0.000 0.266 390 T C 0.264 174.798 174.700 -0.278 0.000 1.048 390 T CA 0.902 62.935 62.100 -0.113 0.000 1.139 390 T CB -0.251 68.607 68.868 -0.017 0.000 0.874 390 T HN 0.568 nan 8.240 nan 0.000 0.455 391 H N 0.230 119.303 119.070 0.005 0.000 2.439 391 H HA 0.359 4.913 4.556 -0.003 0.000 0.230 391 H C 1.286 176.601 175.328 -0.022 0.000 1.420 391 H CA -0.177 55.874 56.048 0.005 0.000 1.305 391 H CB 0.445 30.220 29.762 0.023 0.000 1.667 391 H HN 0.245 nan 8.280 nan 0.000 0.515 392 K N 0.693 121.101 120.400 0.013 0.000 2.026 392 K HA -0.116 4.202 4.320 -0.003 0.000 0.208 392 K C 2.127 178.700 176.600 -0.045 0.000 1.048 392 K CA 1.856 58.134 56.287 -0.015 0.000 0.929 392 K CB -0.420 32.053 32.500 -0.045 0.000 0.713 392 K HN 0.205 nan 8.250 nan 0.000 0.439 393 S N 0.055 115.706 115.700 -0.082 0.000 2.377 393 S HA -0.011 4.457 4.470 -0.003 0.000 0.223 393 S C 2.000 176.424 174.600 -0.294 0.000 1.030 393 S CA 0.960 59.013 58.200 -0.245 0.000 0.970 393 S CB -0.225 62.896 63.200 -0.133 0.000 0.830 393 S HN 0.445 nan 8.310 nan 0.000 0.473 394 L N 1.833 123.053 121.223 -0.004 0.000 2.012 394 L HA -0.037 4.301 4.340 -0.003 0.000 0.210 394 L C 2.171 179.049 176.870 0.015 0.000 1.073 394 L CA 1.672 56.586 54.840 0.123 0.000 0.748 394 L CB -0.780 41.376 42.059 0.162 0.000 0.891 394 L HN 0.119 nan 8.230 nan 0.000 0.431 395 V N -0.418 119.482 119.914 -0.022 0.000 2.343 395 V HA -0.332 3.786 4.120 -0.003 0.000 0.247 395 V C 2.621 178.645 176.094 -0.117 0.000 1.051 395 V CA 2.070 64.314 62.300 -0.093 0.000 1.036 395 V CB -0.924 30.857 31.823 -0.070 0.000 0.654 395 V HN 0.669 nan 8.190 nan 0.000 0.451 396 H N -0.467 118.506 119.070 -0.161 0.000 2.353 396 H HA -0.180 4.375 4.556 -0.003 0.000 0.300 396 H C 2.395 177.707 175.328 -0.027 0.000 1.090 396 H CA 2.319 58.299 56.048 -0.113 0.000 1.327 396 H CB -0.014 29.702 29.762 -0.078 0.000 1.383 396 H HN 0.628 nan 8.280 nan 0.000 0.508 397 H N -0.494 118.593 119.070 0.028 0.000 2.389 397 H HA -0.036 4.517 4.556 -0.003 0.000 0.299 397 H C 2.443 177.668 175.328 -0.172 0.000 1.081 397 H CA 0.590 56.612 56.048 -0.043 0.000 1.345 397 H CB 0.198 29.994 29.762 0.057 0.000 1.393 397 H HN 0.420 nan 8.280 nan 0.000 0.520 398 A N 1.445 124.231 122.820 -0.057 0.000 1.908 398 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 398 A C 2.260 179.721 177.584 -0.204 0.000 1.181 398 A CA 1.532 53.502 52.037 -0.112 0.000 0.627 398 A CB -0.398 18.575 19.000 -0.044 0.000 0.818 398 A HN 0.328 nan 8.150 nan 0.000 0.445 399 R N -0.671 119.586 120.500 -0.406 0.000 2.081 399 R HA -0.037 4.301 4.340 -0.003 0.000 0.235 399 R C 2.101 178.130 176.300 -0.451 0.000 1.131 399 R CA 1.411 57.044 56.100 -0.780 0.000 0.960 399 R CB -0.492 28.804 30.300 -1.674 0.000 0.856 399 R HN 0.527 nan 8.270 nan 0.000 0.436 400 L N 0.254 121.332 121.223 -0.241 0.000 1.994 400 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 400 L C 2.713 179.560 176.870 -0.039 0.000 1.071 400 L CA 1.383 56.224 54.840 0.001 0.000 0.745 400 L CB -0.505 41.556 42.059 0.004 0.000 0.892 400 L HN 0.166 nan 8.230 nan 0.000 0.431 401 Q N 0.549 120.295 119.800 -0.090 0.000 2.061 401 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 401 Q C 2.128 178.083 176.000 -0.075 0.000 0.984 401 Q CA 1.855 57.601 55.803 -0.095 0.000 0.846 401 Q CB -0.434 28.228 28.738 -0.127 0.000 0.902 401 Q HN 0.440 nan 8.270 nan 0.000 0.421 402 L N -0.543 120.624 121.223 -0.092 0.000 2.046 402 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 402 L C 2.338 179.211 176.870 0.004 0.000 1.077 402 L CA 1.690 56.486 54.840 -0.073 0.000 0.747 402 L CB -0.693 41.309 42.059 -0.096 0.000 0.896 402 L HN 0.287 nan 8.230 nan 0.000 0.432 403 T N 0.168 114.755 114.554 0.054 0.000 2.708 403 T HA -0.153 4.195 4.350 -0.003 0.000 0.266 403 T C 1.968 176.770 174.700 0.169 0.000 1.037 403 T CA 1.196 63.406 62.100 0.183 0.000 1.146 403 T CB -0.292 68.779 68.868 0.339 0.000 0.865 403 T HN 0.154 nan 8.240 nan 0.000 0.435 404 L N 0.829 122.095 121.223 0.071 0.000 2.013 404 L HA -0.187 4.151 4.340 -0.003 0.000 0.212 404 L C 3.069 180.045 176.870 0.177 0.000 1.073 404 L CA 1.299 56.165 54.840 0.044 0.000 0.753 404 L CB -0.537 41.441 42.059 -0.135 0.000 0.890 404 L HN 0.196 nan 8.230 nan 0.000 0.432 405 Q N -0.517 119.326 119.800 0.071 0.000 2.123 405 Q HA -0.119 4.219 4.340 -0.003 0.000 0.199 405 Q C 2.404 178.438 176.000 0.057 0.000 0.966 405 Q CA 1.835 57.664 55.803 0.042 0.000 0.845 405 Q CB -0.455 28.259 28.738 -0.040 0.000 0.907 405 Q HN 0.620 nan 8.270 nan 0.000 0.439 406 V N -1.883 118.062 119.914 0.052 0.000 2.427 406 V HA -0.160 3.958 4.120 -0.003 0.000 0.248 406 V C 2.174 178.284 176.094 0.027 0.000 1.051 406 V CA 1.227 63.541 62.300 0.024 0.000 1.048 406 V CB -0.795 31.029 31.823 0.002 0.000 0.666 406 V HN 0.135 nan 8.190 nan 0.000 0.456 407 I N 0.359 120.988 120.570 0.098 0.000 2.315 407 I HA -0.169 4.000 4.170 -0.003 0.000 0.248 407 I C 2.955 179.094 176.117 0.036 0.000 1.117 407 I CA 2.081 63.427 61.300 0.077 0.000 1.404 407 I CB -0.401 37.762 38.000 0.272 0.000 1.071 407 I HN 0.267 nan 8.210 nan 0.000 0.419 408 R N 1.269 121.828 120.500 0.099 0.000 2.075 408 R HA -0.142 4.196 4.340 -0.003 0.000 0.232 408 R C 2.311 178.658 176.300 0.079 0.000 1.126 408 R CA 1.323 57.463 56.100 0.066 0.000 0.963 408 R CB -0.148 30.220 30.300 0.112 0.000 0.858 408 R HN 0.303 nan 8.270 nan 0.000 0.435 409 L N 0.339 121.627 121.223 0.108 0.000 2.017 409 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 409 L C 2.309 179.319 176.870 0.233 0.000 1.073 409 L CA 0.769 55.757 54.840 0.247 0.000 0.745 409 L CB -0.313 41.871 42.059 0.208 0.000 0.894 409 L HN 0.280 nan 8.230 nan 0.000 0.432 410 L N -0.567 120.672 121.223 0.027 0.000 2.131 410 L HA -0.074 4.264 4.340 -0.003 0.000 0.206 410 L C 2.833 179.537 176.870 -0.276 0.000 1.087 410 L CA 1.690 56.434 54.840 -0.160 0.000 0.767 410 L CB -1.489 40.398 42.059 -0.287 0.000 0.917 410 L HN 0.207 nan 8.230 nan 0.000 0.441 411 A N -0.774 121.961 122.820 -0.141 0.000 1.940 411 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 411 A C 2.577 180.210 177.584 0.081 0.000 1.176 411 A CA 2.114 54.108 52.037 -0.071 0.000 0.631 411 A CB -0.515 18.444 19.000 -0.067 0.000 0.814 411 A HN 0.418 nan 8.150 nan 0.000 0.446 412 S N -0.905 114.904 115.700 0.182 0.000 2.387 412 S HA -0.075 4.393 4.470 -0.003 0.000 0.226 412 S C 1.827 176.781 174.600 0.591 0.000 1.026 412 S CA 1.199 59.594 58.200 0.325 0.000 0.972 412 S CB -0.333 63.052 63.200 0.309 0.000 0.814 412 S HN 0.479 nan 8.310 nan 0.000 0.477 413 L N 1.694 123.279 121.223 0.603 0.000 2.017 413 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 413 L C 1.931 179.145 176.870 0.573 0.000 1.073 413 L CA 1.929 57.118 54.840 0.583 0.000 0.745 413 L CB -0.761 41.482 42.059 0.306 0.000 0.894 413 L HN 0.437 nan 8.230 nan 0.000 0.432 414 H N -2.432 116.775 119.070 0.228 0.000 2.457 414 H HA -0.161 4.393 4.556 -0.003 0.000 0.294 414 H C 1.872 177.175 175.328 -0.042 0.000 1.064 414 H CA 0.918 56.934 56.048 -0.052 0.000 1.330 414 H CB 0.009 29.493 29.762 -0.463 0.000 1.395 414 H HN 0.520 nan 8.280 nan 0.000 0.541 415 H N 0.184 119.331 119.070 0.129 0.000 2.423 415 H HA -0.141 4.413 4.556 -0.003 0.000 0.297 415 H C 1.108 176.457 175.328 0.035 0.000 1.075 415 H CA 1.095 57.157 56.048 0.024 0.000 1.342 415 H CB 0.052 29.794 29.762 -0.033 0.000 1.395 415 H HN 0.434 nan 8.280 nan 0.000 0.530 416 Y N -0.060 120.342 120.300 0.171 0.000 2.632 416 Y HA 0.031 4.579 4.550 -0.003 0.000 0.301 416 Y C 1.849 177.833 175.900 0.139 0.000 1.172 416 Y CA 0.630 58.811 58.100 0.134 0.000 1.328 416 Y CB 0.282 38.876 38.460 0.224 0.000 1.016 416 Y HN 0.456 nan 8.280 nan 0.000 0.529 417 G N 0.285 109.280 108.800 0.324 0.000 2.136 417 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.242 417 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.242 417 G C -0.182 174.953 174.900 0.391 0.000 0.989 417 G CA 0.124 45.441 45.100 0.361 0.000 0.682 417 G HN 0.252 nan 8.290 nan 0.000 0.522 418 L N -0.704 120.799 121.223 0.468 0.000 2.313 418 L HA 0.865 5.203 4.340 -0.003 0.000 0.268 418 L C 0.089 177.234 176.870 0.460 0.000 1.010 418 L CA -1.512 53.550 54.840 0.371 0.000 0.814 418 L CB 2.201 44.438 42.059 0.297 0.000 1.304 418 L HN -0.085 nan 8.230 nan 0.000 0.441 419 V N 0.088 120.199 119.914 0.327 0.000 2.525 419 V HA 0.175 4.293 4.120 -0.003 0.000 0.299 419 V C 0.579 176.897 176.094 0.372 0.000 1.034 419 V CA -0.545 61.971 62.300 0.359 0.000 0.863 419 V CB 1.365 33.292 31.823 0.174 0.000 0.999 419 V HN 0.776 nan 8.190 nan 0.000 0.423 420 H N 4.223 123.493 119.070 0.333 0.000 2.326 420 H HA -0.125 4.429 4.556 -0.003 0.000 0.301 420 H C 1.820 177.310 175.328 0.271 0.000 1.081 420 H CA 2.705 58.916 56.048 0.271 0.000 1.334 420 H CB 0.569 30.436 29.762 0.174 0.000 1.385 420 H HN 1.084 nan 8.280 nan 0.000 0.504 421 T N -4.008 110.859 114.554 0.522 0.000 7.058 421 T HA -0.274 4.074 4.350 -0.003 0.000 0.289 421 T C 0.338 175.340 174.700 0.505 0.000 2.142 421 T CA 1.527 63.924 62.100 0.495 0.000 3.531 421 T CB -2.569 66.444 68.868 0.241 0.000 1.423 421 T HN 0.678 nan 8.240 nan 0.000 1.040 422 Y N 0.529 121.053 120.300 0.372 0.000 2.721 422 Y HA 0.540 5.088 4.550 -0.003 0.000 0.284 422 Y C -0.165 175.772 175.900 0.063 0.000 0.976 422 Y CA -1.499 56.666 58.100 0.108 0.000 1.142 422 Y CB 0.284 38.638 38.460 -0.177 0.000 1.168 422 Y HN 0.481 nan 8.280 nan 0.000 0.615 423 L N 3.632 124.897 121.223 0.070 0.000 2.410 423 L HA 0.439 4.777 4.340 -0.003 0.000 0.273 423 L C -0.806 175.844 176.870 -0.367 0.000 1.152 423 L CA 0.559 55.150 54.840 -0.414 0.000 0.855 423 L CB 0.515 42.329 42.059 -0.408 0.000 1.129 423 L HN 0.423 nan 8.230 nan 0.000 0.463 424 R N 4.184 124.372 120.500 -0.521 0.000 2.867 424 R HA 0.419 4.757 4.340 -0.003 0.000 0.268 424 R C -2.012 174.057 176.300 -0.385 0.000 1.014 424 R CA -1.685 54.045 56.100 -0.617 0.000 0.946 424 R CB 1.182 30.913 30.300 -0.949 0.000 1.208 424 R HN 0.333 nan 8.270 nan 0.000 0.477 425 P HA -0.233 nan 4.420 nan 0.000 0.216 425 P C 1.336 178.468 177.300 -0.279 0.000 1.154 425 P CA 0.985 63.896 63.100 -0.314 0.000 0.865 425 P CB 0.233 31.539 31.700 -0.656 0.000 0.789 426 V N 0.216 119.939 119.914 -0.318 0.000 2.568 426 V HA -0.211 3.907 4.120 -0.003 0.000 0.253 426 V C 1.187 177.158 176.094 -0.205 0.000 1.072 426 V CA 2.122 64.285 62.300 -0.229 0.000 1.084 426 V CB -1.048 30.640 31.823 -0.226 0.000 0.676 426 V HN 0.070 nan 8.190 nan 0.000 0.469 427 D N -0.056 120.186 120.400 -0.264 0.000 2.363 427 D HA 0.095 4.733 4.640 -0.003 0.000 0.226 427 D C 0.455 176.620 176.300 -0.225 0.000 1.020 427 D CA 0.338 54.180 54.000 -0.263 0.000 0.892 427 D CB 0.014 40.617 40.800 -0.328 0.000 0.900 427 D HN 0.333 nan 8.370 nan 0.000 0.531 428 I N 2.050 122.518 120.570 -0.169 0.000 2.321 428 I HA 0.153 4.321 4.170 -0.003 0.000 0.291 428 I C 0.461 176.548 176.117 -0.050 0.000 0.998 428 I CA -0.905 60.337 61.300 -0.095 0.000 1.227 428 I CB 1.162 39.110 38.000 -0.086 0.000 1.368 428 I HN -0.286 nan 8.210 nan 0.000 0.466 429 V N 5.440 125.363 119.914 0.014 0.000 2.919 429 V HA 0.794 4.912 4.120 -0.003 0.000 0.316 429 V C -0.712 175.464 176.094 0.136 0.000 1.077 429 V CA -0.869 61.453 62.300 0.036 0.000 0.977 429 V CB 2.421 34.232 31.823 -0.020 0.000 1.039 429 V HN 0.454 nan 8.190 nan 0.000 0.441 430 L N 2.519 123.807 121.223 0.108 0.000 2.422 430 L HA 0.704 5.042 4.340 -0.003 0.000 0.264 430 L C -0.739 176.220 176.870 0.149 0.000 0.984 430 L CA -0.303 54.636 54.840 0.165 0.000 0.819 430 L CB 1.915 44.001 42.059 0.044 0.000 1.330 430 L HN 0.997 nan 8.230 nan 0.000 0.410 431 D N 0.070 120.601 120.400 0.218 0.000 2.385 431 D HA 0.170 4.808 4.640 -0.003 0.000 0.254 431 D C 0.538 176.843 176.300 0.009 0.000 1.053 431 D CA -0.708 53.324 54.000 0.054 0.000 0.992 431 D CB 0.988 41.831 40.800 0.070 0.000 1.145 431 D HN 0.612 nan 8.370 nan 0.000 0.523 432 Q N -0.454 119.267 119.800 -0.132 0.000 2.226 432 Q HA -0.113 4.225 4.340 -0.003 0.000 0.204 432 Q C 1.210 177.252 176.000 0.069 0.000 0.975 432 Q CA 1.135 56.841 55.803 -0.162 0.000 0.866 432 Q CB 0.116 28.761 28.738 -0.154 0.000 0.915 432 Q HN 0.400 nan 8.270 nan 0.000 0.440 433 R N -1.291 119.261 120.500 0.086 0.000 2.334 433 R HA 0.116 4.454 4.340 -0.003 0.000 0.220 433 R C 0.772 177.145 176.300 0.122 0.000 0.917 433 R CA 0.513 56.675 56.100 0.103 0.000 1.073 433 R CB 0.525 30.872 30.300 0.078 0.000 1.056 433 R HN 0.442 nan 8.270 nan 0.000 0.506 434 G N 0.160 109.066 108.800 0.178 0.000 2.175 434 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.244 434 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.244 434 G C 0.466 175.390 174.900 0.041 0.000 0.982 434 G CA -0.277 44.895 45.100 0.121 0.000 0.641 434 G HN 0.527 nan 8.290 nan 0.000 0.527 435 G N -0.696 108.157 108.800 0.089 0.000 2.491 435 G HA2 0.536 4.494 3.960 -0.003 0.000 0.238 435 G HA3 0.536 4.494 3.960 -0.003 0.000 0.238 435 G C -0.088 174.721 174.900 -0.152 0.000 1.277 435 G CA 0.546 45.594 45.100 -0.086 0.000 0.851 435 G HN 1.067 nan 8.290 nan 0.000 0.573 436 V N 2.036 121.682 119.914 -0.447 0.000 2.540 436 V HA 0.615 4.733 4.120 -0.003 0.000 0.302 436 V C -0.757 175.083 176.094 -0.422 0.000 1.035 436 V CA -0.478 61.675 62.300 -0.246 0.000 0.873 436 V CB 1.246 32.960 31.823 -0.182 0.000 0.992 436 V HN 0.594 nan 8.190 nan 0.000 0.428 437 F N 3.980 123.940 119.950 0.015 0.000 2.576 437 F HA 0.661 5.186 4.527 -0.003 0.000 0.313 437 F C -0.406 175.419 175.800 0.041 0.000 1.078 437 F CA -0.849 57.198 58.000 0.078 0.000 0.921 437 F CB 2.031 41.073 39.000 0.071 0.000 1.232 437 F HN 0.332 nan 8.300 nan 0.000 0.459 438 L N 2.002 123.407 121.223 0.304 0.000 2.289 438 L HA 0.737 5.075 4.340 -0.003 0.000 0.285 438 L C -0.153 176.638 176.870 -0.131 0.000 1.049 438 L CA 0.515 55.378 54.840 0.038 0.000 0.804 438 L CB 1.341 43.428 42.059 0.046 0.000 1.195 438 L HN 0.725 nan 8.230 nan 0.000 0.428 439 T N 2.413 116.711 114.554 -0.428 0.000 2.693 439 T HA 0.644 4.993 4.350 -0.003 0.000 0.278 439 T C 0.023 174.229 174.700 -0.823 0.000 0.994 439 T CA -0.151 61.574 62.100 -0.625 0.000 1.033 439 T CB 1.075 69.765 68.868 -0.296 0.000 1.342 439 T HN 1.331 nan 8.240 nan 0.000 0.538 440 G N 1.140 109.571 108.800 -0.614 0.000 2.326 440 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.286 440 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.286 440 G C 0.055 174.617 174.900 -0.563 0.000 1.096 440 G CA 0.212 45.059 45.100 -0.421 0.000 1.003 440 G HN 0.494 nan 8.290 nan 0.000 0.503 441 F N 0.518 120.245 119.950 -0.372 0.000 2.664 441 F HA 0.165 4.691 4.527 -0.003 0.000 0.301 441 F C 2.250 177.891 175.800 -0.265 0.000 1.126 441 F CA 0.284 58.030 58.000 -0.423 0.000 1.373 441 F CB 0.324 38.979 39.000 -0.574 0.000 1.042 441 F HN 0.506 nan 8.300 nan 0.000 0.535 442 E N -0.090 120.002 120.200 -0.180 0.000 2.333 442 E HA -0.206 4.142 4.350 -0.003 0.000 0.198 442 E C 0.576 177.018 176.600 -0.263 0.000 1.007 442 E CA 1.478 57.747 56.400 -0.219 0.000 0.845 442 E CB -0.625 28.890 29.700 -0.308 0.000 0.766 442 E HN 0.491 nan 8.360 nan 0.000 0.507 443 H N 0.104 119.162 119.070 -0.020 0.000 2.672 443 H HA 0.210 4.764 4.556 -0.003 0.000 0.277 443 H C 0.314 175.650 175.328 0.014 0.000 1.074 443 H CA -0.731 55.326 56.048 0.014 0.000 1.173 443 H CB 0.310 30.099 29.762 0.045 0.000 1.558 443 H HN 0.063 nan 8.280 nan 0.000 0.539 444 L N 3.275 124.565 121.223 0.112 0.000 2.559 444 L HA 0.026 4.364 4.340 -0.003 0.000 0.274 444 L C 0.326 177.267 176.870 0.119 0.000 1.205 444 L CA 0.265 55.189 54.840 0.139 0.000 0.907 444 L CB 0.110 42.284 42.059 0.191 0.000 1.153 444 L HN 0.053 nan 8.230 nan 0.000 0.490 445 V N 2.884 122.868 119.914 0.117 0.000 3.167 445 V HA 0.680 4.798 4.120 -0.003 0.000 0.310 445 V C -0.109 176.033 176.094 0.080 0.000 1.207 445 V CA -1.321 61.025 62.300 0.077 0.000 1.059 445 V CB 1.769 33.617 31.823 0.041 0.000 1.079 445 V HN 0.703 nan 8.190 nan 0.000 0.446 446 R N 0.667 121.195 120.500 0.047 0.000 2.490 446 R HA 0.327 4.665 4.340 -0.003 0.000 0.278 446 R C -0.537 175.749 176.300 -0.023 0.000 1.069 446 R CA -0.483 55.643 56.100 0.043 0.000 1.080 446 R CB 0.588 30.908 30.300 0.034 0.000 1.030 446 R HN 0.952 nan 8.270 nan 0.000 0.491 447 D N 0.539 120.903 120.400 -0.061 0.000 2.583 447 D HA -0.008 4.630 4.640 -0.003 0.000 0.232 447 D C 1.090 177.276 176.300 -0.190 0.000 1.128 447 D CA 2.232 56.071 54.000 -0.269 0.000 0.859 447 D CB 0.370 40.880 40.800 -0.483 0.000 1.169 447 D HN 0.691 nan 8.370 nan 0.000 0.481 448 G N 2.103 110.778 108.800 -0.209 0.000 2.194 448 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.236 448 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.236 448 G C 0.454 175.288 174.900 -0.109 0.000 0.987 448 G CA 0.247 45.261 45.100 -0.143 0.000 0.635 448 G HN 0.989 nan 8.290 nan 0.000 0.520 449 A N 0.267 123.025 122.820 -0.102 0.000 2.462 449 A HA 0.664 4.983 4.320 -0.003 0.000 0.243 449 A C 0.671 178.193 177.584 -0.103 0.000 1.076 449 A CA 0.428 52.417 52.037 -0.080 0.000 0.773 449 A CB 0.189 19.155 19.000 -0.056 0.000 1.010 449 A HN 0.510 nan 8.150 nan 0.000 0.493 450 R N 1.483 121.932 120.500 -0.084 0.000 2.246 450 R HA 0.550 4.888 4.340 -0.003 0.000 0.332 450 R C -1.296 174.955 176.300 -0.081 0.000 0.974 450 R CA -0.247 55.796 56.100 -0.094 0.000 0.837 450 R CB 1.576 31.831 30.300 -0.075 0.000 1.145 450 R HN 0.466 nan 8.270 nan 0.000 0.467 451 V N 3.102 122.957 119.914 -0.098 0.000 3.007 451 V HA 0.311 4.429 4.120 -0.003 0.000 0.311 451 V C -0.215 175.835 176.094 -0.074 0.000 1.120 451 V CA -1.005 61.254 62.300 -0.069 0.000 0.980 451 V CB 2.783 34.570 31.823 -0.060 0.000 1.033 451 V HN 0.385 nan 8.190 nan 0.000 0.429 452 V N 2.486 122.374 119.914 -0.043 0.000 2.572 452 V HA 0.230 4.348 4.120 -0.003 0.000 0.291 452 V C 0.708 176.788 176.094 -0.023 0.000 1.039 452 V CA 0.274 62.559 62.300 -0.026 0.000 1.055 452 V CB 1.404 33.214 31.823 -0.022 0.000 0.969 452 V HN 0.911 nan 8.190 nan 0.000 0.482 453 S N 3.351 119.036 115.700 -0.025 0.000 2.565 453 S HA 0.194 4.662 4.470 -0.003 0.000 0.274 453 S C 1.110 175.670 174.600 -0.068 0.000 1.309 453 S CA -0.280 57.886 58.200 -0.057 0.000 1.043 453 S CB 1.325 64.511 63.200 -0.024 0.000 0.939 453 S HN 0.793 nan 8.310 nan 0.000 0.504 454 S N 2.924 118.527 115.700 -0.161 0.000 2.575 454 S HA 0.171 4.639 4.470 -0.003 0.000 0.215 454 S C 0.180 174.469 174.600 -0.519 0.000 0.966 454 S CA -0.311 57.770 58.200 -0.198 0.000 0.911 454 S CB -0.067 63.072 63.200 -0.102 0.000 0.780 454 S HN 0.629 nan 8.310 nan 0.000 0.514 455 V N 1.878 121.357 119.914 -0.725 0.000 2.617 455 V HA 0.302 4.420 4.120 -0.003 0.000 0.304 455 V C 0.464 176.325 176.094 -0.388 0.000 1.040 455 V CA 0.257 61.959 62.300 -0.995 0.000 1.149 455 V CB 0.938 32.471 31.823 -0.484 0.000 0.914 455 V HN 0.325 nan 8.190 nan 0.000 0.487 456 S N 3.077 118.686 115.700 -0.151 0.000 2.800 456 S HA 0.610 5.078 4.470 -0.003 0.000 0.293 456 S C 0.099 174.877 174.600 0.296 0.000 1.209 456 S CA -0.498 57.752 58.200 0.082 0.000 0.884 456 S CB 1.054 64.306 63.200 0.088 0.000 1.244 456 S HN 0.736 nan 8.310 nan 0.000 0.540 457 R N -0.049 120.586 120.500 0.226 0.000 3.770 457 R HA -0.175 4.163 4.340 -0.003 0.000 0.305 457 R C 0.907 177.298 176.300 0.152 0.000 1.184 457 R CA 1.109 57.359 56.100 0.251 0.000 0.823 457 R CB -2.020 28.532 30.300 0.421 0.000 1.285 457 R HN 1.682 nan 8.270 nan 0.000 0.499 458 G N -1.491 107.355 108.800 0.077 0.000 2.176 458 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.253 458 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.253 458 G C 0.429 175.256 174.900 -0.121 0.000 0.979 458 G CA 0.315 45.380 45.100 -0.057 0.000 0.641 458 G HN 0.331 nan 8.290 nan 0.000 0.530 459 F N 1.513 121.537 119.950 0.124 0.000 2.780 459 F HA 0.304 4.829 4.527 -0.003 0.000 0.299 459 F C 1.379 177.236 175.800 0.094 0.000 1.146 459 F CA 0.514 58.614 58.000 0.166 0.000 1.428 459 F CB 0.177 39.309 39.000 0.219 0.000 1.115 459 F HN 0.161 nan 8.300 nan 0.000 0.583 460 E N 2.519 122.786 120.200 0.112 0.000 2.415 460 E HA 0.035 4.383 4.350 -0.003 0.000 0.263 460 E C -2.111 174.311 176.600 -0.297 0.000 0.995 460 E CA -1.546 54.806 56.400 -0.080 0.000 0.915 460 E CB -0.213 29.433 29.700 -0.090 0.000 0.951 460 E HN 0.002 nan 8.360 nan 0.000 0.449 461 P HA 0.070 nan 4.420 nan 0.000 0.274 461 P C -2.166 174.657 177.300 -0.796 0.000 1.256 461 P CA -1.568 60.745 63.100 -1.311 0.000 0.795 461 P CB 0.477 31.555 31.700 -1.037 0.000 1.038 462 P HA -0.190 nan 4.420 nan 0.000 0.215 462 P C 1.585 178.719 177.300 -0.276 0.000 1.153 462 P CA 1.652 64.513 63.100 -0.399 0.000 0.853 462 P CB -0.182 31.361 31.700 -0.261 0.000 0.788 463 E N -0.129 119.907 120.200 -0.275 0.000 2.153 463 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 463 E C 1.925 178.466 176.600 -0.098 0.000 0.988 463 E CA 1.169 57.475 56.400 -0.156 0.000 0.811 463 E CB -1.296 28.349 29.700 -0.092 0.000 0.746 463 E HN 0.220 nan 8.360 nan 0.000 0.466 464 L N 1.306 122.474 121.223 -0.092 0.000 2.131 464 L HA -0.007 4.331 4.340 -0.003 0.000 0.206 464 L C 2.428 179.215 176.870 -0.138 0.000 1.087 464 L CA 1.814 56.619 54.840 -0.058 0.000 0.767 464 L CB -0.360 41.716 42.059 0.028 0.000 0.917 464 L HN -0.009 nan 8.230 nan 0.000 0.441 465 E N -0.291 119.813 120.200 -0.159 0.000 2.077 465 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 465 E C 2.171 178.693 176.600 -0.130 0.000 0.989 465 E CA 1.444 57.753 56.400 -0.151 0.000 0.800 465 E CB -0.246 29.367 29.700 -0.145 0.000 0.746 465 E HN 0.585 nan 8.360 nan 0.000 0.452 466 A N 0.774 123.526 122.820 -0.112 0.000 1.902 466 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 466 A C 2.169 179.705 177.584 -0.080 0.000 1.181 466 A CA 2.027 54.014 52.037 -0.082 0.000 0.623 466 A CB -0.594 18.358 19.000 -0.081 0.000 0.818 466 A HN 0.244 nan 8.150 nan 0.000 0.443 467 R N -0.345 120.100 120.500 -0.092 0.000 2.073 467 R HA -0.013 4.325 4.340 -0.003 0.000 0.229 467 R C 2.118 178.325 176.300 -0.155 0.000 1.120 467 R CA 1.539 57.601 56.100 -0.062 0.000 0.967 467 R CB -0.386 29.909 30.300 -0.009 0.000 0.862 467 R HN 0.445 nan 8.270 nan 0.000 0.436 468 R N -0.059 120.226 120.500 -0.359 0.000 2.237 468 R HA 0.020 4.358 4.340 -0.003 0.000 0.219 468 R C 1.875 177.999 176.300 -0.293 0.000 1.080 468 R CA 0.976 56.679 56.100 -0.661 0.000 0.995 468 R CB -0.128 29.780 30.300 -0.654 0.000 0.875 468 R HN 0.340 nan 8.270 nan 0.000 0.462 469 A N 0.821 123.556 122.820 -0.141 0.000 2.208 469 A HA -0.019 4.299 4.320 -0.003 0.000 0.209 469 A C 1.043 178.635 177.584 0.014 0.000 1.161 469 A CA 0.608 52.613 52.037 -0.053 0.000 0.782 469 A CB -0.173 18.797 19.000 -0.049 0.000 0.816 469 A HN 0.326 nan 8.150 nan 0.000 0.477 470 T N -3.426 111.153 114.554 0.042 0.000 2.918 470 T HA 0.563 4.911 4.350 -0.003 0.000 0.283 470 T C 1.110 175.913 174.700 0.173 0.000 1.001 470 T CA -0.550 61.602 62.100 0.087 0.000 1.041 470 T CB 0.936 69.852 68.868 0.080 0.000 1.028 470 T HN 0.086 nan 8.240 nan 0.000 0.511 471 I N 0.924 121.561 120.570 0.112 0.000 2.226 471 I HA -0.176 3.992 4.170 -0.003 0.000 0.245 471 I C 2.848 179.065 176.117 0.166 0.000 1.100 471 I CA 1.144 62.500 61.300 0.094 0.000 1.374 471 I CB -0.479 37.524 38.000 0.006 0.000 1.057 471 I HN 0.703 nan 8.210 nan 0.000 0.413 472 S N -0.014 115.762 115.700 0.127 0.000 2.402 472 S HA -0.278 4.190 4.470 -0.003 0.000 0.233 472 S C 1.929 176.615 174.600 0.144 0.000 1.030 472 S CA 1.376 59.641 58.200 0.109 0.000 1.003 472 S CB -0.562 62.684 63.200 0.075 0.000 0.813 472 S HN 0.458 nan 8.310 nan 0.000 0.477 473 Y N 2.084 122.428 120.300 0.073 0.000 2.173 473 Y HA -0.325 4.223 4.550 -0.003 0.000 0.282 473 Y C 2.065 177.974 175.900 0.015 0.000 1.192 473 Y CA 2.137 60.252 58.100 0.025 0.000 1.176 473 Y CB -0.667 37.785 38.460 -0.012 0.000 0.969 473 Y HN 0.396 nan 8.280 nan 0.000 0.519 474 H N -1.151 117.866 119.070 -0.088 0.000 2.491 474 H HA -0.013 4.541 4.556 -0.003 0.000 0.290 474 H C 2.357 177.595 175.328 -0.149 0.000 1.050 474 H CA 1.512 57.474 56.048 -0.143 0.000 1.309 474 H CB -0.123 29.623 29.762 -0.026 0.000 1.392 474 H HN 0.295 nan 8.280 nan 0.000 0.554 475 R N -0.025 120.483 120.500 0.014 0.000 2.075 475 R HA -0.034 4.304 4.340 -0.003 0.000 0.226 475 R C -0.382 175.870 176.300 -0.079 0.000 1.114 475 R CA 1.178 57.262 56.100 -0.027 0.000 0.972 475 R CB 0.600 30.898 30.300 -0.004 0.000 0.869 475 R HN 0.133 nan 8.270 nan 0.000 0.437 476 D N -0.671 119.662 120.400 -0.112 0.000 2.602 476 D HA 0.181 4.819 4.640 -0.003 0.000 0.245 476 D C -0.542 175.629 176.300 -0.214 0.000 1.325 476 D CA -0.417 53.506 54.000 -0.129 0.000 0.952 476 D CB 1.279 42.041 40.800 -0.064 0.000 1.317 476 D HN 0.039 nan 8.370 nan 0.000 0.577 477 R N 1.839 122.151 120.500 -0.314 0.000 2.317 477 R HA 0.240 4.578 4.340 -0.003 0.000 0.208 477 R C 0.611 176.847 176.300 -0.106 0.000 0.914 477 R CA -0.020 55.794 56.100 -0.477 0.000 1.060 477 R CB 0.541 30.513 30.300 -0.547 0.000 1.015 477 R HN 0.121 nan 8.270 nan 0.000 0.498 478 R N 0.133 120.588 120.500 -0.075 0.000 2.531 478 R HA 0.234 4.572 4.340 -0.003 0.000 0.273 478 R C -0.285 175.988 176.300 -0.044 0.000 1.070 478 R CA 0.113 56.180 56.100 -0.054 0.000 1.112 478 R CB 1.231 31.491 30.300 -0.068 0.000 1.049 478 R HN -0.144 nan 8.270 nan 0.000 0.508 479 T N 2.163 116.656 114.554 -0.103 0.000 2.856 479 T HA 0.239 4.587 4.350 -0.003 0.000 0.283 479 T C -0.922 173.640 174.700 -0.229 0.000 1.008 479 T CA -0.708 61.288 62.100 -0.172 0.000 0.997 479 T CB 1.313 70.006 68.868 -0.293 0.000 0.992 479 T HN 0.193 nan 8.240 nan 0.000 0.454 480 L N 4.396 125.497 121.223 -0.203 0.000 2.315 480 L HA 0.396 4.734 4.340 -0.003 0.000 0.283 480 L C -0.332 176.369 176.870 -0.282 0.000 1.089 480 L CA -0.036 54.691 54.840 -0.189 0.000 0.833 480 L CB 0.034 42.017 42.059 -0.127 0.000 1.170 480 L HN 0.520 nan 8.230 nan 0.000 0.442 481 M N 5.156 124.584 119.600 -0.287 0.000 2.105 481 M HA 0.330 4.808 4.480 -0.003 0.000 0.350 481 M C 0.180 176.340 176.300 -0.234 0.000 1.308 481 M CA 0.236 55.343 55.300 -0.321 0.000 1.108 481 M CB 0.199 32.657 32.600 -0.237 0.000 1.622 481 M HN 0.739 nan 8.290 nan 0.000 0.468 482 T N 1.241 115.688 114.554 -0.178 0.000 2.816 482 T HA 0.529 4.877 4.350 -0.003 0.000 0.299 482 T C 0.760 175.373 174.700 -0.146 0.000 1.230 482 T CA -0.513 61.400 62.100 -0.312 0.000 1.007 482 T CB 0.773 69.486 68.868 -0.259 0.000 1.289 482 T HN 0.357 nan 8.240 nan 0.000 0.508 483 F N 1.482 121.393 119.950 -0.064 0.000 2.161 483 F HA -0.063 4.462 4.527 -0.003 0.000 0.300 483 F C 2.975 178.874 175.800 0.165 0.000 1.089 483 F CA 1.642 59.545 58.000 -0.160 0.000 1.282 483 F CB -1.306 37.559 39.000 -0.226 0.000 1.010 483 F HN 0.649 nan 8.300 nan 0.000 0.485 484 S N -0.312 115.593 115.700 0.342 0.000 2.419 484 S HA -0.271 4.197 4.470 -0.003 0.000 0.235 484 S C 2.001 176.823 174.600 0.370 0.000 1.019 484 S CA 0.983 59.388 58.200 0.341 0.000 0.982 484 S CB -1.444 61.908 63.200 0.254 0.000 0.789 484 S HN 0.314 nan 8.310 nan 0.000 0.490 485 F N 2.820 122.880 119.950 0.182 0.000 2.113 485 F HA -0.010 4.516 4.527 -0.003 0.000 0.297 485 F C 1.947 177.903 175.800 0.260 0.000 1.103 485 F CA 1.763 59.867 58.000 0.174 0.000 1.248 485 F CB -0.407 38.646 39.000 0.089 0.000 0.999 485 F HN 0.111 nan 8.300 nan 0.000 0.475 486 D N 0.128 120.798 120.400 0.450 0.000 2.178 486 D HA -0.100 4.538 4.640 -0.003 0.000 0.202 486 D C 2.319 178.774 176.300 0.259 0.000 0.974 486 D CA 1.149 55.364 54.000 0.358 0.000 0.841 486 D CB -0.515 40.624 40.800 0.566 0.000 0.953 486 D HN 0.345 nan 8.370 nan 0.000 0.478 487 A N 0.911 123.934 122.820 0.338 0.000 1.908 487 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 487 A C 2.162 179.874 177.584 0.215 0.000 1.181 487 A CA 1.232 53.422 52.037 0.256 0.000 0.627 487 A CB -1.198 18.071 19.000 0.449 0.000 0.818 487 A HN 0.456 nan 8.150 nan 0.000 0.445 488 W N 0.736 122.100 121.300 0.106 0.000 2.335 488 W HA -0.214 4.444 4.660 -0.003 0.000 0.311 488 W C 2.336 178.887 176.519 0.053 0.000 1.213 488 W CA 2.277 59.676 57.345 0.089 0.000 1.274 488 W CB -0.421 29.042 29.460 0.005 0.000 1.148 488 W HN 0.434 nan 8.180 nan 0.000 0.498 489 A N 0.749 123.698 122.820 0.215 0.000 1.902 489 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 489 A C 1.945 179.529 177.584 -0.000 0.000 1.181 489 A CA 1.815 53.937 52.037 0.141 0.000 0.623 489 A CB -1.218 17.846 19.000 0.106 0.000 0.818 489 A HN 0.329 nan 8.150 nan 0.000 0.443 490 L N 0.211 121.371 121.223 -0.106 0.000 2.083 490 L HA -0.024 4.314 4.340 -0.003 0.000 0.209 490 L C 2.367 179.082 176.870 -0.259 0.000 1.083 490 L CA 2.180 56.859 54.840 -0.267 0.000 0.752 490 L CB -1.095 40.648 42.059 -0.527 0.000 0.899 490 L HN 0.306 nan 8.230 nan 0.000 0.433 491 G N -0.419 108.245 108.800 -0.226 0.000 2.446 491 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 491 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 491 G C 1.602 176.487 174.900 -0.026 0.000 1.168 491 G CA 1.138 46.204 45.100 -0.057 0.000 0.771 491 G HN 0.434 nan 8.290 nan 0.000 0.551 492 L N 0.139 121.316 121.223 -0.078 0.000 2.156 492 L HA -0.017 4.321 4.340 -0.003 0.000 0.208 492 L C 2.955 179.979 176.870 0.257 0.000 1.095 492 L CA 0.133 55.014 54.840 0.068 0.000 0.770 492 L CB -0.254 41.871 42.059 0.111 0.000 0.914 492 L HN 0.097 nan 8.230 nan 0.000 0.439 493 V N 0.359 120.377 119.914 0.175 0.000 2.307 493 V HA -0.287 3.831 4.120 -0.003 0.000 0.245 493 V C 2.303 178.551 176.094 0.256 0.000 1.045 493 V CA 1.788 64.200 62.300 0.187 0.000 1.024 493 V CB -0.231 31.616 31.823 0.039 0.000 0.651 493 V HN 0.307 nan 8.190 nan 0.000 0.449 494 I N -1.151 119.550 120.570 0.218 0.000 2.226 494 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 494 I C 2.402 178.758 176.117 0.399 0.000 1.100 494 I CA 1.945 63.432 61.300 0.313 0.000 1.374 494 I CB -0.476 37.711 38.000 0.312 0.000 1.057 494 I HN 0.338 nan 8.210 nan 0.000 0.413 495 Y N 0.841 121.276 120.300 0.225 0.000 2.128 495 Y HA -0.338 4.210 4.550 -0.003 0.000 0.284 495 Y C 2.485 178.520 175.900 0.226 0.000 1.154 495 Y CA 1.869 60.082 58.100 0.190 0.000 1.149 495 Y CB -0.361 38.136 38.460 0.061 0.000 0.976 495 Y HN 0.257 nan 8.280 nan 0.000 0.505 496 W N 0.883 122.324 121.300 0.235 0.000 2.338 496 W HA -0.275 4.384 4.660 -0.003 0.000 0.304 496 W C 2.063 178.594 176.519 0.020 0.000 1.212 496 W CA 2.201 59.627 57.345 0.135 0.000 1.264 496 W CB -0.575 28.981 29.460 0.159 0.000 1.142 496 W HN 0.200 nan 8.180 nan 0.000 0.512 497 I N -0.666 120.023 120.570 0.199 0.000 2.194 497 I HA -0.331 3.837 4.170 -0.003 0.000 0.246 497 I C 1.956 177.854 176.117 -0.366 0.000 1.093 497 I CA 2.037 63.294 61.300 -0.071 0.000 1.355 497 I CB -0.772 37.165 38.000 -0.104 0.000 1.046 497 I HN -0.033 nan 8.210 nan 0.000 0.413 498 W N -1.319 119.896 121.300 -0.141 0.000 2.942 498 W HA 0.041 4.699 4.660 -0.004 0.000 0.263 498 W C 1.983 178.318 176.519 -0.307 0.000 1.296 498 W CA 0.147 57.376 57.345 -0.194 0.000 1.504 498 W CB 0.080 29.440 29.460 -0.167 0.000 1.096 498 W HN 0.147 nan 8.180 nan 0.000 0.639 499 c N -1.909 116.506 118.600 -0.309 0.000 4.111 499 c HA 0.594 5.162 4.570 -0.003 0.000 0.443 499 c C 1.465 175.237 174.090 -0.530 0.000 1.586 499 c CA -0.156 55.897 56.329 -0.462 0.000 2.085 499 c CB -0.398 41.545 42.510 -0.946 0.000 3.126 499 c HN 0.210 nan 8.230 nan 0.000 0.684 500 A N 1.699 124.013 122.820 -0.844 0.000 2.745 500 A HA -0.091 4.227 4.320 -0.003 0.000 0.296 500 A C -0.131 176.608 177.584 -1.408 0.000 1.500 500 A CA 1.757 52.855 52.037 -1.566 0.000 0.766 500 A CB -1.562 16.918 19.000 -0.867 0.000 1.030 500 A HN 0.711 nan 8.150 nan 0.000 0.489 501 D N -1.804 118.106 120.400 -0.816 0.000 2.779 501 D HA 0.659 5.297 4.640 -0.003 0.000 0.331 501 D C -0.820 175.717 176.300 0.396 0.000 1.331 501 D CA -0.367 53.544 54.000 -0.149 0.000 0.866 501 D CB 0.572 41.353 40.800 -0.031 0.000 1.409 501 D HN 0.346 nan 8.370 nan 0.000 0.486 502 L N 1.566 122.968 121.223 0.299 0.000 2.334 502 L HA 0.544 4.882 4.340 -0.003 0.000 0.276 502 L C -1.883 174.910 176.870 -0.129 0.000 1.014 502 L CA -1.671 53.224 54.840 0.091 0.000 0.815 502 L CB 1.925 43.970 42.059 -0.025 0.000 1.268 502 L HN 0.343 nan 8.230 nan 0.000 0.428 503 P HA 0.140 nan 4.420 nan 0.000 0.271 503 P C -0.307 176.972 177.300 -0.035 0.000 1.233 503 P CA -0.243 62.622 63.100 -0.392 0.000 0.789 503 P CB 1.368 32.706 31.700 -0.605 0.000 0.951 512 G N 0.314 109.196 108.800 0.136 0.000 2.531 512 G HA2 0.493 4.451 3.960 -0.003 0.000 0.281 512 G HA3 0.493 4.451 3.960 -0.003 0.000 0.281 512 G C 1.079 176.164 174.900 0.308 0.000 1.382 512 G CA 0.724 45.934 45.100 0.184 0.000 1.045 512 G HN 0.845 nan 8.290 nan 0.000 0.533 513 S N -2.520 113.309 115.700 0.214 0.000 2.559 513 S HA 0.090 4.558 4.470 -0.003 0.000 0.226 513 S C 1.531 176.082 174.600 -0.083 0.000 1.000 513 S CA 0.802 59.039 58.200 0.063 0.000 0.948 513 S CB 0.666 63.891 63.200 0.042 0.000 0.870 513 S HN 0.379 nan 8.310 nan 0.000 0.497 514 E N 1.919 122.189 120.200 0.115 0.000 2.169 514 E HA -0.170 4.178 4.350 -0.003 0.000 0.202 514 E C 1.647 178.266 176.600 0.031 0.000 1.016 514 E CA 1.878 58.360 56.400 0.136 0.000 0.817 514 E CB -0.837 28.949 29.700 0.144 0.000 0.736 514 E HN 0.975 nan 8.360 nan 0.000 0.462 515 W N 0.096 121.363 121.300 -0.055 0.000 2.350 515 W HA -0.144 4.515 4.660 -0.003 0.000 0.289 515 W C 1.779 178.177 176.519 -0.202 0.000 1.215 515 W CA 0.988 58.273 57.345 -0.099 0.000 1.236 515 W CB -1.153 28.248 29.460 -0.099 0.000 1.130 515 W HN 0.281 nan 8.180 nan 0.000 0.541 516 I N 0.155 119.927 120.570 -1.330 0.000 2.361 516 I HA -0.255 3.913 4.170 -0.003 0.000 0.251 516 I C 1.299 176.873 176.117 -0.904 0.000 1.133 516 I CA 1.543 61.889 61.300 -1.590 0.000 1.413 516 I CB -0.642 36.079 38.000 -2.131 0.000 1.073 516 I HN -0.204 nan 8.210 nan 0.000 0.424 517 F N -0.345 119.518 119.950 -0.145 0.000 2.708 517 F HA 0.310 4.835 4.527 -0.003 0.000 0.300 517 F C 1.923 177.726 175.800 0.005 0.000 1.118 517 F CA -0.388 57.590 58.000 -0.037 0.000 1.307 517 F CB -0.507 38.449 39.000 -0.073 0.000 0.986 517 F HN -0.196 nan 8.300 nan 0.000 0.522 518 R N 0.671 121.230 120.500 0.099 0.000 2.096 518 R HA -0.128 4.210 4.340 -0.003 0.000 0.235 518 R C 1.823 178.184 176.300 0.101 0.000 1.127 518 R CA 1.956 58.118 56.100 0.104 0.000 0.968 518 R CB 0.015 30.372 30.300 0.094 0.000 0.861 518 R HN 0.371 nan 8.270 nan 0.000 0.440 519 S N -2.502 113.268 115.700 0.117 0.000 2.540 519 S HA 0.097 4.565 4.470 -0.003 0.000 0.222 519 S C 0.324 174.981 174.600 0.095 0.000 1.008 519 S CA -0.674 57.585 58.200 0.099 0.000 0.939 519 S CB 0.345 63.604 63.200 0.099 0.000 0.865 519 S HN 0.262 nan 8.310 nan 0.000 0.499 520 c N 3.275 121.954 118.600 0.131 0.000 2.386 520 c HA 0.672 5.240 4.570 -0.003 0.000 0.318 520 c C 0.527 174.682 174.090 0.108 0.000 1.128 520 c CA -0.572 55.801 56.329 0.073 0.000 1.438 520 c CB 0.341 42.834 42.510 -0.028 0.000 1.987 520 c HN 0.386 nan 8.230 nan 0.000 0.426 521 K N 3.454 123.885 120.400 0.052 0.000 2.374 521 K HA 0.100 4.418 4.320 -0.003 0.000 0.202 521 K C 1.278 177.858 176.600 -0.034 0.000 1.040 521 K CA 0.104 56.402 56.287 0.018 0.000 1.085 521 K CB -0.000 32.505 32.500 0.010 0.000 0.873 521 K HN 0.836 nan 8.250 nan 0.000 0.539 522 N N 1.381 120.073 118.700 -0.013 0.000 2.515 522 N HA -0.037 4.701 4.740 -0.003 0.000 0.185 522 N C 0.671 176.145 175.510 -0.061 0.000 1.109 522 N CA 0.141 53.184 53.050 -0.012 0.000 0.903 522 N CB -0.035 38.483 38.487 0.052 0.000 0.969 522 N HN 0.161 nan 8.380 nan 0.000 0.450 523 I N 2.462 122.949 120.570 -0.137 0.000 2.533 523 I HA 0.102 4.270 4.170 -0.003 0.000 0.284 523 I C -1.957 173.915 176.117 -0.409 0.000 1.109 523 I CA -1.643 59.460 61.300 -0.328 0.000 1.412 523 I CB 0.347 38.175 38.000 -0.287 0.000 1.396 523 I HN -0.206 nan 8.210 nan 0.000 0.543 524 P HA -0.041 nan 4.420 nan 0.000 0.269 524 P C 0.117 177.219 177.300 -0.330 0.000 1.215 524 P CA -0.280 62.618 63.100 -0.337 0.000 0.780 524 P CB 0.541 32.059 31.700 -0.303 0.000 0.898 525 Q N 4.914 124.572 119.800 -0.236 0.000 2.084 525 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 525 Q C -1.077 174.810 176.000 -0.189 0.000 0.978 525 Q CA 2.467 58.135 55.803 -0.225 0.000 0.844 525 Q CB -2.369 26.266 28.738 -0.172 0.000 0.898 525 Q HN 0.321 nan 8.270 nan 0.000 0.426 526 P HA -0.109 nan 4.420 nan 0.000 0.217 526 P C 1.385 178.616 177.300 -0.115 0.000 1.150 526 P CA 1.228 64.265 63.100 -0.105 0.000 0.832 526 P CB -0.111 31.546 31.700 -0.071 0.000 0.787 527 V N 0.770 120.561 119.914 -0.206 0.000 2.295 527 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 527 V C 2.720 178.730 176.094 -0.139 0.000 1.049 527 V CA 1.742 63.907 62.300 -0.225 0.000 1.024 527 V CB -1.101 30.356 31.823 -0.609 0.000 0.648 527 V HN 0.059 nan 8.190 nan 0.000 0.447 528 R N 0.451 120.832 120.500 -0.199 0.000 2.096 528 R HA -0.209 4.129 4.340 -0.003 0.000 0.240 528 R C 2.424 178.735 176.300 0.018 0.000 1.139 528 R CA 1.731 57.764 56.100 -0.112 0.000 0.952 528 R CB -0.733 29.244 30.300 -0.538 0.000 0.854 528 R HN 0.548 nan 8.270 nan 0.000 0.436 529 A N 1.198 123.979 122.820 -0.065 0.000 1.930 529 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 529 A C 2.248 179.793 177.584 -0.065 0.000 1.175 529 A CA 1.001 53.013 52.037 -0.043 0.000 0.627 529 A CB -0.427 18.537 19.000 -0.060 0.000 0.815 529 A HN 0.159 nan 8.150 nan 0.000 0.443 530 L N -0.732 120.444 121.223 -0.079 0.000 2.046 530 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 530 L C 2.526 179.301 176.870 -0.158 0.000 1.077 530 L CA 1.010 55.736 54.840 -0.190 0.000 0.747 530 L CB -0.540 41.500 42.059 -0.032 0.000 0.896 530 L HN 0.347 nan 8.230 nan 0.000 0.432 531 L N -0.547 120.711 121.223 0.059 0.000 2.083 531 L HA -0.196 4.142 4.340 -0.003 0.000 0.209 531 L C 2.582 179.454 176.870 0.004 0.000 1.083 531 L CA 1.168 56.072 54.840 0.107 0.000 0.752 531 L CB -0.449 41.678 42.059 0.113 0.000 0.899 531 L HN 0.290 nan 8.230 nan 0.000 0.433 532 E N -0.088 120.129 120.200 0.029 0.000 2.085 532 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 532 E C 2.168 178.780 176.600 0.019 0.000 0.994 532 E CA 1.189 57.603 56.400 0.024 0.000 0.801 532 E CB -0.308 29.437 29.700 0.075 0.000 0.743 532 E HN 0.591 nan 8.360 nan 0.000 0.453 533 G N 0.602 109.360 108.800 -0.069 0.000 2.433 533 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.216 533 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.216 533 G C 1.176 176.068 174.900 -0.013 0.000 1.186 533 G CA 0.470 45.503 45.100 -0.111 0.000 0.779 533 G HN 0.127 nan 8.290 nan 0.000 0.543 534 F N 0.268 120.266 119.950 0.080 0.000 2.407 534 F HA 0.255 4.780 4.527 -0.003 0.000 0.299 534 F C 2.067 177.905 175.800 0.064 0.000 1.097 534 F CA 0.363 58.413 58.000 0.084 0.000 1.422 534 F CB -0.040 38.982 39.000 0.037 0.000 1.067 534 F HN 0.019 nan 8.300 nan 0.000 0.539 535 L N -0.740 120.581 121.223 0.164 0.000 2.910 535 L HA 0.206 4.544 4.340 -0.003 0.000 0.252 535 L C 0.815 177.952 176.870 0.444 0.000 1.195 535 L CA -0.273 54.562 54.840 -0.008 0.000 1.003 535 L CB -0.057 41.831 42.059 -0.284 0.000 1.328 535 L HN -0.180 nan 8.230 nan 0.000 0.540 536 R N -0.609 120.133 120.500 0.403 0.000 2.640 536 R HA -0.138 4.200 4.340 -0.003 0.000 0.270 536 R C 1.107 177.749 176.300 0.570 0.000 1.024 536 R CA 0.254 56.608 56.100 0.423 0.000 1.085 536 R CB 0.392 30.866 30.300 0.289 0.000 0.963 536 R HN 0.045 nan 8.270 nan 0.000 0.426 537 Y N 5.562 126.059 120.300 0.329 0.000 2.133 537 Y HA 0.095 4.643 4.550 -0.003 0.000 0.287 537 Y C -1.392 174.577 175.900 0.116 0.000 1.134 537 Y CA 0.441 58.663 58.100 0.203 0.000 1.133 537 Y CB -0.598 37.930 38.460 0.113 0.000 0.987 537 Y HN 0.549 nan 8.280 nan 0.000 0.502 538 P HA 0.063 nan 4.420 nan 0.000 0.270 538 P C -0.069 177.258 177.300 0.044 0.000 1.242 538 P CA 0.277 63.348 63.100 -0.049 0.000 0.768 538 P CB 0.642 32.349 31.700 0.012 0.000 0.820 539 K N 2.606 123.010 120.400 0.008 0.000 2.148 539 K HA -0.175 4.143 4.320 -0.003 0.000 0.204 539 K C 0.907 177.569 176.600 0.103 0.000 1.050 539 K CA 1.394 57.731 56.287 0.083 0.000 0.942 539 K CB -0.259 32.276 32.500 0.059 0.000 0.724 539 K HN 0.121 nan 8.250 nan 0.000 0.446 540 E N 1.300 121.538 120.200 0.065 0.000 2.204 540 E HA -0.138 4.210 4.350 -0.003 0.000 0.195 540 E C 0.954 177.607 176.600 0.090 0.000 0.990 540 E CA 1.358 57.799 56.400 0.068 0.000 0.821 540 E CB 0.006 29.730 29.700 0.041 0.000 0.750 540 E HN 0.415 nan 8.360 nan 0.000 0.477 541 D N -0.612 119.847 120.400 0.100 0.000 2.398 541 D HA 0.032 4.670 4.640 -0.003 0.000 0.210 541 D C 0.224 176.603 176.300 0.133 0.000 1.094 541 D CA -0.106 53.957 54.000 0.104 0.000 0.839 541 D CB 0.176 41.034 40.800 0.097 0.000 0.963 541 D HN 0.004 nan 8.370 nan 0.000 0.506 542 R N 1.359 121.962 120.500 0.171 0.000 2.537 542 R HA 0.090 4.428 4.340 -0.003 0.000 0.280 542 R C -0.055 176.370 176.300 0.209 0.000 1.058 542 R CA -0.552 55.681 56.100 0.221 0.000 1.057 542 R CB 0.430 30.908 30.300 0.296 0.000 0.973 542 R HN -0.090 nan 8.270 nan 0.000 0.438 543 L N 5.421 126.741 121.223 0.163 0.000 2.490 543 L HA 0.140 4.478 4.340 -0.003 0.000 0.274 543 L C -0.858 176.207 176.870 0.325 0.000 1.201 543 L CA 0.731 55.631 54.840 0.101 0.000 0.869 543 L CB 0.489 42.410 42.059 -0.230 0.000 1.123 543 L HN 0.520 nan 8.230 nan 0.000 0.484 544 L N 7.099 128.503 121.223 0.302 0.000 2.334 544 L HA 0.386 4.724 4.340 -0.003 0.000 0.275 544 L C -1.482 175.635 176.870 0.411 0.000 1.036 544 L CA -1.815 53.260 54.840 0.392 0.000 0.807 544 L CB 1.118 43.358 42.059 0.300 0.000 1.231 544 L HN 0.467 nan 8.230 nan 0.000 0.438 545 P HA -0.173 nan 4.420 nan 0.000 0.215 545 P C 1.718 179.071 177.300 0.087 0.000 1.157 545 P CA 1.396 64.625 63.100 0.215 0.000 0.874 545 P CB 0.278 31.945 31.700 -0.056 0.000 0.790 546 L N -1.175 120.082 121.223 0.057 0.000 2.131 546 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 546 L C 2.585 179.451 176.870 -0.005 0.000 1.092 546 L CA 1.502 56.340 54.840 -0.005 0.000 0.759 546 L CB -0.775 41.280 42.059 -0.007 0.000 0.903 546 L HN 0.032 nan 8.230 nan 0.000 0.435 547 Q N -0.591 119.235 119.800 0.043 0.000 2.119 547 Q HA -0.170 4.168 4.340 -0.003 0.000 0.201 547 Q C 2.438 178.434 176.000 -0.007 0.000 0.972 547 Q CA 1.436 57.256 55.803 0.028 0.000 0.847 547 Q CB -0.240 28.535 28.738 0.061 0.000 0.903 547 Q HN 0.567 nan 8.270 nan 0.000 0.433 548 A N 0.905 123.735 122.820 0.016 0.000 1.933 548 A HA -0.168 4.151 4.320 -0.003 0.000 0.218 548 A C 2.027 179.504 177.584 -0.179 0.000 1.175 548 A CA 1.156 53.179 52.037 -0.023 0.000 0.628 548 A CB -0.360 18.747 19.000 0.178 0.000 0.814 548 A HN 0.252 nan 8.150 nan 0.000 0.444 549 M N -0.204 119.203 119.600 -0.321 0.000 2.267 549 M HA -0.133 4.345 4.480 -0.003 0.000 0.263 549 M C 1.298 177.458 176.300 -0.233 0.000 1.063 549 M CA 1.272 56.215 55.300 -0.596 0.000 1.090 549 M CB -1.263 31.097 32.600 -0.399 0.000 1.392 549 M HN 0.523 nan 8.290 nan 0.000 0.422 550 E N 0.201 120.342 120.200 -0.098 0.000 2.479 550 E HA 0.018 4.366 4.350 -0.003 0.000 0.193 550 E C 0.576 177.191 176.600 0.026 0.000 1.049 550 E CA -0.003 56.388 56.400 -0.015 0.000 0.870 550 E CB 0.203 29.894 29.700 -0.014 0.000 0.944 550 E HN 0.496 nan 8.360 nan 0.000 0.492 551 T N -0.925 113.652 114.554 0.039 0.000 2.868 551 T HA 0.108 4.456 4.350 -0.003 0.000 0.292 551 T C -1.839 172.909 174.700 0.080 0.000 1.028 551 T CA -1.704 60.425 62.100 0.049 0.000 1.059 551 T CB 1.149 70.039 68.868 0.036 0.000 0.991 551 T HN -0.239 nan 8.240 nan 0.000 0.531 552 P HA -0.021 nan 4.420 nan 0.000 0.220 552 P C 1.077 178.407 177.300 0.050 0.000 1.148 552 P CA 0.866 63.993 63.100 0.045 0.000 0.803 552 P CB 0.096 31.809 31.700 0.022 0.000 0.782 553 E N -1.272 118.958 120.200 0.050 0.000 2.077 553 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 553 E C 2.008 178.655 176.600 0.078 0.000 0.989 553 E CA 1.038 57.462 56.400 0.040 0.000 0.800 553 E CB -1.070 28.641 29.700 0.018 0.000 0.746 553 E HN 0.292 nan 8.360 nan 0.000 0.452 554 Y N 1.258 121.563 120.300 0.009 0.000 2.200 554 Y HA -0.231 4.317 4.550 -0.003 0.000 0.290 554 Y C 2.316 178.231 175.900 0.026 0.000 1.137 554 Y CA 1.898 60.017 58.100 0.032 0.000 1.163 554 Y CB 0.033 38.519 38.460 0.044 0.000 0.988 554 Y HN -0.002 nan 8.280 nan 0.000 0.518 555 E N 0.297 120.581 120.200 0.140 0.000 2.118 555 E HA -0.250 4.098 4.350 -0.003 0.000 0.195 555 E C 2.042 178.634 176.600 -0.014 0.000 0.992 555 E CA 1.936 58.368 56.400 0.053 0.000 0.804 555 E CB -0.270 29.474 29.700 0.073 0.000 0.741 555 E HN 0.627 nan 8.360 nan 0.000 0.458 556 Q N -0.353 119.442 119.800 -0.010 0.000 2.079 556 Q HA -0.083 4.255 4.340 -0.003 0.000 0.200 556 Q C 2.382 178.357 176.000 -0.040 0.000 0.974 556 Q CA 1.432 57.224 55.803 -0.018 0.000 0.840 556 Q CB -0.112 28.618 28.738 -0.013 0.000 0.898 556 Q HN 0.365 nan 8.270 nan 0.000 0.430 557 L N 0.103 121.279 121.223 -0.078 0.000 2.046 557 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 557 L C 2.664 179.453 176.870 -0.135 0.000 1.077 557 L CA 1.231 56.010 54.840 -0.102 0.000 0.747 557 L CB -0.527 41.437 42.059 -0.158 0.000 0.896 557 L HN 0.214 nan 8.230 nan 0.000 0.432 558 R N -0.147 120.229 120.500 -0.205 0.000 2.080 558 R HA -0.163 4.175 4.340 -0.003 0.000 0.236 558 R C 2.329 178.585 176.300 -0.074 0.000 1.137 558 R CA 2.167 58.172 56.100 -0.159 0.000 0.943 558 R CB -0.350 29.860 30.300 -0.151 0.000 0.846 558 R HN 0.286 nan 8.270 nan 0.000 0.431 559 T N 0.508 115.033 114.554 -0.048 0.000 2.624 559 T HA -0.243 4.105 4.350 -0.003 0.000 0.268 559 T C 1.618 176.309 174.700 -0.015 0.000 1.041 559 T CA 1.960 64.047 62.100 -0.022 0.000 1.159 559 T CB -0.245 68.617 68.868 -0.011 0.000 0.863 559 T HN 0.465 nan 8.240 nan 0.000 0.434 560 E N 0.078 120.274 120.200 -0.006 0.000 2.072 560 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 560 E C 2.177 178.779 176.600 0.004 0.000 0.985 560 E CA 0.642 57.057 56.400 0.025 0.000 0.801 560 E CB -0.157 29.584 29.700 0.068 0.000 0.750 560 E HN 0.250 nan 8.360 nan 0.000 0.452 561 L N 0.794 122.002 121.223 -0.026 0.000 2.056 561 L HA -0.104 4.234 4.340 -0.003 0.000 0.207 561 L C 2.195 179.019 176.870 -0.076 0.000 1.078 561 L CA 1.823 56.622 54.840 -0.067 0.000 0.749 561 L CB -0.741 41.271 42.059 -0.079 0.000 0.901 561 L HN 0.027 nan 8.230 nan 0.000 0.433 562 S N 0.102 115.772 115.700 -0.051 0.000 2.370 562 S HA -0.195 4.273 4.470 -0.003 0.000 0.226 562 S C 2.084 176.669 174.600 -0.026 0.000 1.033 562 S CA 1.229 59.409 58.200 -0.034 0.000 1.011 562 S CB -0.696 62.489 63.200 -0.024 0.000 0.852 562 S HN 0.668 nan 8.310 nan 0.000 0.457 563 A N 1.157 123.962 122.820 -0.024 0.000 2.019 563 A HA 0.202 4.520 4.320 -0.003 0.000 0.219 563 A C 2.234 179.801 177.584 -0.028 0.000 1.164 563 A CA 1.495 53.524 52.037 -0.014 0.000 0.644 563 A CB -0.749 18.252 19.000 0.001 0.000 0.805 563 A HN 0.519 nan 8.150 nan 0.000 0.449 564 A N -0.936 121.834 122.820 -0.082 0.000 2.067 564 A HA 0.191 4.509 4.320 -0.003 0.000 0.217 564 A C 1.785 179.380 177.584 0.020 0.000 1.156 564 A CA 0.915 52.859 52.037 -0.156 0.000 0.683 564 A CB -0.318 18.291 19.000 -0.650 0.000 0.808 564 A HN 0.346 nan 8.150 nan 0.000 0.455 565 L N -0.018 121.227 121.223 0.038 0.000 2.127 565 L HA -0.068 4.270 4.340 -0.003 0.000 0.211 565 L C -0.711 176.233 176.870 0.123 0.000 1.089 565 L CA 1.710 56.627 54.840 0.127 0.000 0.757 565 L CB -1.877 40.208 42.059 0.043 0.000 0.899 565 L HN 0.206 nan 8.230 nan 0.000 0.434 566 P HA -0.126 nan 4.420 nan 0.000 0.223 566 P C 1.713 178.991 177.300 -0.036 0.000 1.144 566 P CA 0.973 64.080 63.100 0.012 0.000 0.783 566 P CB -0.016 31.683 31.700 -0.002 0.000 0.771 567 L N -3.758 117.406 121.223 -0.098 0.000 2.610 567 L HA 0.029 4.367 4.340 -0.003 0.000 0.232 567 L C 0.416 176.942 176.870 -0.573 0.000 1.149 567 L CA 0.475 55.105 54.840 -0.349 0.000 0.872 567 L CB -0.485 41.284 42.059 -0.483 0.000 0.992 567 L HN 0.010 nan 8.230 nan 0.000 0.447 568 Y N 0.000 120.308 120.300 0.014 0.000 2.660 568 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 568 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 568 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 568 Y HN 0.000 nan 8.280 nan 0.000 0.758