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 1qas_1_A DATA FIRST_RESID 205 DATA SEQUENCE YKMLTQRAEI DRAFEEAAGS AETLSVERLV TFLQHQQREE EAGPALALSL DATA SEQUENCE IERYEPSETA KAQRQMTKDG FLMYLLSADG NAFSLAHRRV YQDMDQPLSH DATA SEQUENCE YLVSSSHNTY LLEDQLTGPS STEAYIRALC KGCRCLELDC WDGPNQEPII DATA SEQUENCE YHGYTFTSKI LFCDVLRAIR DYAFKASPYP VILSLENHCS LEQQRVMARH DATA SEQUENCE LRAILGPILL DQPLDGVTTS LPSPEQLKGK ILLKGKKLGG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXKLVPELSD MIIYCKSVHF DATA SEQUENCE GGFSSPGTSG QAFYEMASFS ESRALRLLQE SGNGFVRHNV SCLSRIYPAG DATA SEQUENCE WRTDSSNYSP VEMWNGGCQI VALNFQTPGP EMDVYLGCFQ DNGGCGYVLK DATA SEQUENCE PAFLRDPNTT FNSRALTQGP WWRPERLRVR IISGQQLPKV NXXXXXIVDP DATA SEQUENCE KVIVEIHGVG RDTGSRQTAV ITNNGFNPRW DMEFEFEVTV PDLALVRFMV DATA SEQUENCE EDYDSSSKND FIGQSTIPWN SLKQGYRHVH LLSKNGDQHP SATLFVKISI DATA SEQUENCE QD 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 205 Y HA 0.000 nan 4.550 nan 0.000 0.201 205 Y C 0.000 175.909 175.900 0.014 0.000 1.272 205 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 205 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 206 K N 0.771 121.239 120.400 0.114 0.000 2.360 206 K HA -0.139 4.270 4.320 0.148 0.000 0.201 206 K C 1.808 178.454 176.600 0.078 0.000 1.046 206 K CA 2.000 58.331 56.287 0.072 0.000 0.940 206 K CB 0.132 32.648 32.500 0.027 0.000 0.748 206 K HN 0.471 nan 8.250 nan 0.000 0.465 207 M N -0.514 119.147 119.600 0.101 0.000 2.999 207 M HA 0.017 4.585 4.480 0.148 0.000 0.246 207 M C 1.774 178.241 176.300 0.278 0.000 1.478 207 M CA 0.371 55.747 55.300 0.127 0.000 1.243 207 M CB -0.030 32.589 32.600 0.033 0.000 1.213 207 M HN 0.046 nan 8.290 nan 0.000 0.564 208 L N 1.511 122.899 121.223 0.274 0.000 1.933 208 L HA -0.137 4.292 4.340 0.148 0.000 0.220 208 L C 2.078 179.054 176.870 0.177 0.000 1.078 208 L CA 2.808 57.842 54.840 0.323 0.000 0.773 208 L CB -0.898 41.340 42.059 0.297 0.000 0.890 208 L HN 0.673 nan 8.230 nan 0.000 0.434 209 T N -3.852 110.775 114.554 0.122 0.000 4.593 209 T HA 0.050 4.489 4.350 0.148 0.000 0.269 209 T C 0.384 175.096 174.700 0.021 0.000 0.942 209 T CA 0.019 62.119 62.100 -0.000 0.000 1.517 209 T CB -0.350 68.474 68.868 -0.075 0.000 2.123 209 T HN 0.373 nan 8.240 nan 0.000 0.377 210 Q N 1.281 121.081 119.800 -0.001 0.000 2.443 210 Q HA -0.149 4.280 4.340 0.148 0.000 0.337 210 Q C -0.903 175.093 176.000 -0.007 0.000 1.401 210 Q CA 0.205 56.010 55.803 0.004 0.000 0.943 210 Q CB -0.857 27.905 28.738 0.039 0.000 1.177 210 Q HN 0.537 nan 8.270 nan 0.000 0.394 211 R N -0.275 120.196 120.500 -0.048 0.000 2.202 211 R HA 0.398 4.827 4.340 0.148 0.000 0.334 211 R C 1.302 177.580 176.300 -0.038 0.000 1.036 211 R CA 0.433 56.497 56.100 -0.060 0.000 0.878 211 R CB 0.922 31.146 30.300 -0.125 0.000 1.067 211 R HN 0.376 nan 8.270 nan 0.000 0.457 212 A N 4.190 127.004 122.820 -0.010 0.000 1.884 212 A HA -0.325 4.084 4.320 0.148 0.000 0.219 212 A C 1.798 179.396 177.584 0.023 0.000 1.197 212 A CA 2.168 54.211 52.037 0.010 0.000 0.637 212 A CB -0.293 18.717 19.000 0.017 0.000 0.827 212 A HN 0.813 nan 8.150 nan 0.000 0.450 213 E N 0.157 120.377 120.200 0.033 0.000 2.204 213 E HA -0.132 4.307 4.350 0.148 0.000 0.195 213 E C 1.571 178.201 176.600 0.051 0.000 0.990 213 E CA 1.186 57.640 56.400 0.089 0.000 0.821 213 E CB -0.499 29.312 29.700 0.185 0.000 0.750 213 E HN 0.541 nan 8.360 nan 0.000 0.477 214 I N 1.918 122.448 120.570 -0.067 0.000 2.493 214 I HA -0.164 4.095 4.170 0.148 0.000 0.254 214 I C 1.065 177.233 176.117 0.085 0.000 1.160 214 I CA 1.246 62.501 61.300 -0.076 0.000 1.445 214 I CB -0.793 37.104 38.000 -0.171 0.000 1.086 214 I HN 0.149 nan 8.210 nan 0.000 0.433 215 D N 0.288 120.716 120.400 0.046 0.000 2.120 215 D HA -0.148 4.581 4.640 0.148 0.000 0.202 215 D C 2.191 178.544 176.300 0.087 0.000 0.972 215 D CA 0.536 54.578 54.000 0.070 0.000 0.837 215 D CB -0.317 40.504 40.800 0.035 0.000 0.989 215 D HN 0.163 nan 8.370 nan 0.000 0.469 216 R N 1.378 121.923 120.500 0.075 0.000 2.103 216 R HA -0.109 4.320 4.340 0.148 0.000 0.242 216 R C 1.878 178.221 176.300 0.072 0.000 1.142 216 R CA 1.586 57.731 56.100 0.075 0.000 0.960 216 R CB -0.383 29.975 30.300 0.096 0.000 0.858 216 R HN 0.152 nan 8.270 nan 0.000 0.439 217 A N -0.495 122.377 122.820 0.088 0.000 2.021 217 A HA -0.073 4.335 4.320 0.148 0.000 0.216 217 A C 1.925 179.489 177.584 -0.035 0.000 1.163 217 A CA 0.508 52.560 52.037 0.024 0.000 0.676 217 A CB -0.534 18.361 19.000 -0.174 0.000 0.818 217 A HN 0.400 nan 8.150 nan 0.000 0.453 218 F N 1.213 121.001 119.950 -0.269 0.000 2.146 218 F HA -0.080 4.535 4.527 0.147 0.000 0.298 218 F C 2.088 177.583 175.800 -0.508 0.000 1.096 218 F CA 2.003 59.501 58.000 -0.837 0.000 1.275 218 F CB -0.240 38.343 39.000 -0.695 0.000 1.008 218 F HN 0.343 nan 8.300 nan 0.000 0.480 219 E N -0.152 119.893 120.200 -0.257 0.000 2.106 219 E HA -0.251 4.188 4.350 0.148 0.000 0.192 219 E C 2.097 178.563 176.600 -0.223 0.000 0.984 219 E CA 1.146 57.397 56.400 -0.249 0.000 0.806 219 E CB -0.404 29.250 29.700 -0.077 0.000 0.750 219 E HN 0.542 nan 8.360 nan 0.000 0.458 220 E N 0.384 120.505 120.200 -0.131 0.000 2.267 220 E HA -0.209 4.229 4.350 0.148 0.000 0.197 220 E C 1.588 178.146 176.600 -0.070 0.000 0.998 220 E CA 1.084 57.462 56.400 -0.037 0.000 0.830 220 E CB 0.067 29.812 29.700 0.075 0.000 0.751 220 E HN 0.237 nan 8.360 nan 0.000 0.491 221 A N 0.055 122.725 122.820 -0.250 0.000 2.055 221 A HA 0.407 4.815 4.320 0.148 0.000 0.205 221 A C 2.060 179.384 177.584 -0.432 0.000 1.235 221 A CA 0.641 52.502 52.037 -0.294 0.000 0.822 221 A CB 0.098 18.794 19.000 -0.506 0.000 0.903 221 A HN 0.294 nan 8.150 nan 0.000 0.473 222 A N -1.203 121.217 122.820 -0.667 0.000 1.984 222 A HA 0.450 4.859 4.320 0.148 0.000 0.214 222 A C 1.936 179.314 177.584 -0.343 0.000 1.173 222 A CA 1.591 53.247 52.037 -0.635 0.000 0.673 222 A CB -0.798 17.579 19.000 -1.038 0.000 0.830 222 A HN 1.907 nan 8.150 nan 0.000 0.453 223 G N -1.012 107.622 108.800 -0.277 0.000 2.588 223 G HA2 -0.331 3.717 3.960 0.148 0.000 0.273 223 G HA3 -0.331 3.717 3.960 0.148 0.000 0.273 223 G C 1.355 176.176 174.900 -0.130 0.000 1.211 223 G CA 0.962 45.966 45.100 -0.160 0.000 0.958 223 G HN 1.031 nan 8.290 nan 0.000 0.543 224 S N 0.887 116.526 115.700 -0.101 0.000 2.456 224 S HA 0.540 5.099 4.470 0.148 0.000 0.224 224 S C 1.671 176.227 174.600 -0.074 0.000 1.035 224 S CA 1.448 59.605 58.200 -0.071 0.000 0.940 224 S CB -0.734 62.436 63.200 -0.051 0.000 0.799 224 S HN 1.939 nan 8.310 nan 0.000 0.508 225 A N 1.365 124.127 122.820 -0.097 0.000 2.492 225 A HA 0.162 4.570 4.320 0.148 0.000 0.236 225 A C 0.759 178.296 177.584 -0.078 0.000 1.078 225 A CA 0.138 52.123 52.037 -0.087 0.000 0.773 225 A CB -0.006 18.928 19.000 -0.109 0.000 1.023 225 A HN 0.608 nan 8.150 nan 0.000 0.504 226 E N -0.735 119.455 120.200 -0.017 0.000 2.481 226 E HA 0.120 4.559 4.350 0.148 0.000 0.198 226 E C -0.357 176.333 176.600 0.150 0.000 1.027 226 E CA 0.542 56.982 56.400 0.067 0.000 0.900 226 E CB 0.274 30.006 29.700 0.053 0.000 0.993 226 E HN 0.798 nan 8.360 nan 0.000 0.482 227 T N -0.534 114.052 114.554 0.053 0.000 2.865 227 T HA 0.436 4.875 4.350 0.148 0.000 0.294 227 T C -0.599 174.069 174.700 -0.054 0.000 1.119 227 T CA -0.719 61.441 62.100 0.099 0.000 1.007 227 T CB 1.635 70.538 68.868 0.059 0.000 1.225 227 T HN -0.035 nan 8.240 nan 0.000 0.515 228 L N 2.513 123.726 121.223 -0.018 0.000 2.287 228 L HA 0.490 4.918 4.340 0.148 0.000 0.287 228 L C 0.614 177.460 176.870 -0.039 0.000 1.022 228 L CA -0.732 54.043 54.840 -0.108 0.000 0.814 228 L CB 1.514 43.509 42.059 -0.107 0.000 1.217 228 L HN 0.881 nan 8.230 nan 0.000 0.420 229 S N 1.891 117.559 115.700 -0.053 0.000 2.601 229 S HA 0.201 4.759 4.470 0.148 0.000 0.271 229 S C 1.288 175.882 174.600 -0.011 0.000 1.305 229 S CA -0.968 57.218 58.200 -0.024 0.000 1.022 229 S CB 1.778 64.960 63.200 -0.029 0.000 0.940 229 S HN 0.327 nan 8.310 nan 0.000 0.525 230 V N 1.988 121.903 119.914 0.002 0.000 2.370 230 V HA -0.238 3.971 4.120 0.148 0.000 0.252 230 V C 2.461 178.562 176.094 0.013 0.000 1.068 230 V CA 2.467 64.774 62.300 0.011 0.000 1.061 230 V CB -1.370 30.459 31.823 0.011 0.000 0.656 230 V HN 0.882 nan 8.190 nan 0.000 0.455 231 E N -0.402 119.800 120.200 0.003 0.000 2.106 231 E HA -0.128 4.311 4.350 0.148 0.000 0.192 231 E C 2.416 179.020 176.600 0.006 0.000 0.984 231 E CA 0.713 57.116 56.400 0.004 0.000 0.806 231 E CB -0.255 29.442 29.700 -0.005 0.000 0.750 231 E HN 0.335 nan 8.360 nan 0.000 0.458 232 R N -0.008 120.485 120.500 -0.012 0.000 2.153 232 R HA 0.055 4.484 4.340 0.148 0.000 0.218 232 R C 2.121 178.437 176.300 0.026 0.000 1.072 232 R CA 0.346 56.434 56.100 -0.021 0.000 0.990 232 R CB -0.477 29.770 30.300 -0.089 0.000 0.889 232 R HN 0.215 nan 8.270 nan 0.000 0.452 233 L N 0.471 121.716 121.223 0.037 0.000 2.044 233 L HA -0.064 4.365 4.340 0.148 0.000 0.205 233 L C 2.039 179.015 176.870 0.177 0.000 1.075 233 L CA 1.431 56.338 54.840 0.112 0.000 0.747 233 L CB -0.530 41.571 42.059 0.070 0.000 0.903 233 L HN -0.176 nan 8.230 nan 0.000 0.435 234 V N -0.599 119.376 119.914 0.102 0.000 2.469 234 V HA -0.302 3.906 4.120 0.148 0.000 0.251 234 V C 2.441 178.598 176.094 0.105 0.000 1.064 234 V CA 2.160 64.512 62.300 0.087 0.000 1.066 234 V CB -1.252 30.602 31.823 0.051 0.000 0.667 234 V HN 0.535 nan 8.190 nan 0.000 0.461 235 T N 0.029 114.652 114.554 0.114 0.000 2.777 235 T HA -0.153 4.286 4.350 0.148 0.000 0.266 235 T C 1.649 176.473 174.700 0.207 0.000 1.040 235 T CA 1.789 63.961 62.100 0.120 0.000 1.141 235 T CB -0.351 68.563 68.868 0.077 0.000 0.868 235 T HN 0.516 nan 8.240 nan 0.000 0.444 236 F N 1.859 121.866 119.950 0.095 0.000 2.134 236 F HA 0.024 4.639 4.527 0.148 0.000 0.299 236 F C 1.855 177.754 175.800 0.165 0.000 1.097 236 F CA 1.044 59.138 58.000 0.157 0.000 1.264 236 F CB -0.527 38.569 39.000 0.161 0.000 1.001 236 F HN 0.034 nan 8.300 nan 0.000 0.479 237 L N 0.347 121.622 121.223 0.085 0.000 2.083 237 L HA -0.238 4.190 4.340 0.148 0.000 0.209 237 L C 2.646 179.476 176.870 -0.068 0.000 1.083 237 L CA 1.931 56.743 54.840 -0.046 0.000 0.752 237 L CB -0.926 41.167 42.059 0.056 0.000 0.899 237 L HN 0.402 nan 8.230 nan 0.000 0.433 238 Q N -1.521 118.281 119.800 0.003 0.000 2.134 238 Q HA -0.177 4.251 4.340 0.148 0.000 0.195 238 Q C 2.219 178.229 176.000 0.015 0.000 0.958 238 Q CA 0.979 56.788 55.803 0.009 0.000 0.840 238 Q CB -0.523 28.240 28.738 0.041 0.000 0.918 238 Q HN 0.506 nan 8.270 nan 0.000 0.467 239 H N 0.124 119.171 119.070 -0.038 0.000 2.333 239 H HA -0.013 4.633 4.556 0.149 0.000 0.302 239 H C 1.813 177.102 175.328 -0.064 0.000 1.075 239 H CA 1.591 57.622 56.048 -0.029 0.000 1.348 239 H CB 0.593 30.366 29.762 0.018 0.000 1.393 239 H HN 0.263 nan 8.280 nan 0.000 0.509 240 Q N 0.247 119.935 119.800 -0.187 0.000 2.063 240 Q HA -0.034 4.395 4.340 0.148 0.000 0.194 240 Q C 2.177 177.983 176.000 -0.323 0.000 0.974 240 Q CA 0.633 56.270 55.803 -0.275 0.000 0.827 240 Q CB -0.232 28.359 28.738 -0.244 0.000 0.902 240 Q HN 0.490 nan 8.270 nan 0.000 0.462 241 Q N 0.975 120.531 119.800 -0.408 0.000 2.515 241 Q HA 0.020 4.448 4.340 0.148 0.000 0.212 241 Q C -0.130 175.769 176.000 -0.169 0.000 0.970 241 Q CA 0.062 55.710 55.803 -0.259 0.000 0.941 241 Q CB -0.012 28.593 28.738 -0.221 0.000 0.998 241 Q HN 0.289 nan 8.270 nan 0.000 0.518 242 R N 1.511 121.910 120.500 -0.169 0.000 3.266 242 R HA -0.148 4.280 4.340 0.148 0.000 0.245 242 R C -0.628 175.618 176.300 -0.090 0.000 0.941 242 R CA 0.546 56.573 56.100 -0.123 0.000 0.638 242 R CB -1.667 28.550 30.300 -0.139 0.000 1.019 242 R HN 0.278 nan 8.270 nan 0.000 0.462 243 E N 0.967 121.125 120.200 -0.069 0.000 2.290 243 E HA 0.011 4.450 4.350 0.148 0.000 0.277 243 E C 1.089 177.670 176.600 -0.031 0.000 1.035 243 E CA -0.038 56.337 56.400 -0.043 0.000 0.873 243 E CB 0.901 30.592 29.700 -0.016 0.000 1.029 243 E HN 0.288 nan 8.360 nan 0.000 0.419 244 E N 2.369 122.549 120.200 -0.034 0.000 2.274 244 E HA -0.138 4.301 4.350 0.148 0.000 0.194 244 E C 0.233 176.826 176.600 -0.011 0.000 0.996 244 E CA 0.709 57.094 56.400 -0.024 0.000 0.840 244 E CB 0.354 30.036 29.700 -0.030 0.000 0.772 244 E HN 0.441 nan 8.360 nan 0.000 0.491 245 E N -0.021 120.175 120.200 -0.008 0.000 2.463 245 E HA 0.174 4.613 4.350 0.148 0.000 0.193 245 E C -0.251 176.355 176.600 0.010 0.000 1.041 245 E CA -0.269 56.133 56.400 0.002 0.000 0.879 245 E CB 0.844 30.547 29.700 0.005 0.000 0.997 245 E HN 0.125 nan 8.360 nan 0.000 0.478 246 A N 1.746 124.572 122.820 0.009 0.000 2.540 246 A HA 0.399 4.808 4.320 0.148 0.000 0.264 246 A C 0.624 178.221 177.584 0.020 0.000 1.080 246 A CA 0.965 53.013 52.037 0.018 0.000 0.776 246 A CB -0.123 18.888 19.000 0.018 0.000 1.011 246 A HN 0.293 nan 8.150 nan 0.000 0.514 247 G N 2.247 111.061 108.800 0.023 0.000 2.489 247 G HA2 0.504 4.553 3.960 0.148 0.000 0.305 247 G HA3 0.504 4.553 3.960 0.148 0.000 0.305 247 G C -2.603 172.310 174.900 0.021 0.000 1.311 247 G CA -0.234 44.879 45.100 0.020 0.000 0.813 247 G HN 0.172 nan 8.290 nan 0.000 0.480 248 P HA 0.023 nan 4.420 nan 0.000 0.217 248 P C 2.144 179.452 177.300 0.014 0.000 1.150 248 P CA 2.259 65.368 63.100 0.015 0.000 0.832 248 P CB 0.187 31.894 31.700 0.011 0.000 0.787 249 A N -0.485 122.342 122.820 0.013 0.000 1.877 249 A HA -0.197 4.212 4.320 0.148 0.000 0.216 249 A C 2.108 179.700 177.584 0.013 0.000 1.186 249 A CA 1.542 53.586 52.037 0.011 0.000 0.620 249 A CB -1.655 17.351 19.000 0.011 0.000 0.822 249 A HN 0.144 nan 8.150 nan 0.000 0.443 250 L N -0.134 121.099 121.223 0.018 0.000 1.994 250 L HA -0.027 4.402 4.340 0.148 0.000 0.208 250 L C 2.673 179.555 176.870 0.019 0.000 1.071 250 L CA 2.404 57.257 54.840 0.023 0.000 0.745 250 L CB -1.198 40.877 42.059 0.027 0.000 0.892 250 L HN 0.339 nan 8.230 nan 0.000 0.431 251 A N -0.678 122.153 122.820 0.019 0.000 1.978 251 A HA -0.175 4.233 4.320 0.148 0.000 0.220 251 A C 2.300 179.893 177.584 0.014 0.000 1.170 251 A CA 2.004 54.050 52.037 0.017 0.000 0.636 251 A CB -0.862 18.155 19.000 0.029 0.000 0.810 251 A HN 0.542 nan 8.150 nan 0.000 0.448 252 L N -1.053 120.177 121.223 0.012 0.000 2.156 252 L HA -0.079 4.349 4.340 0.148 0.000 0.208 252 L C 2.711 179.581 176.870 -0.001 0.000 1.095 252 L CA 1.151 55.995 54.840 0.008 0.000 0.770 252 L CB -0.274 41.789 42.059 0.006 0.000 0.914 252 L HN 0.310 nan 8.230 nan 0.000 0.439 253 S N -0.081 115.617 115.700 -0.003 0.000 2.406 253 S HA -0.033 4.525 4.470 0.148 0.000 0.228 253 S C 1.924 176.500 174.600 -0.041 0.000 1.020 253 S CA 0.891 59.078 58.200 -0.020 0.000 0.965 253 S CB -0.053 63.142 63.200 -0.009 0.000 0.798 253 S HN 0.285 nan 8.310 nan 0.000 0.488 254 L N 0.634 121.859 121.223 0.004 0.000 2.156 254 L HA 0.031 4.460 4.340 0.148 0.000 0.208 254 L C 2.006 178.920 176.870 0.074 0.000 1.095 254 L CA 0.865 55.743 54.840 0.065 0.000 0.770 254 L CB -0.406 41.683 42.059 0.049 0.000 0.914 254 L HN 0.308 nan 8.230 nan 0.000 0.439 255 I N -0.228 120.366 120.570 0.040 0.000 2.233 255 I HA -0.232 4.026 4.170 0.148 0.000 0.243 255 I C 2.587 178.715 176.117 0.018 0.000 1.093 255 I CA 1.029 62.361 61.300 0.053 0.000 1.380 255 I CB -0.132 37.892 38.000 0.039 0.000 1.067 255 I HN 0.229 nan 8.210 nan 0.000 0.413 256 E N 1.529 121.718 120.200 -0.018 0.000 2.110 256 E HA -0.250 4.189 4.350 0.148 0.000 0.193 256 E C 2.273 178.820 176.600 -0.089 0.000 0.988 256 E CA 1.406 57.783 56.400 -0.038 0.000 0.804 256 E CB -0.156 29.520 29.700 -0.040 0.000 0.745 256 E HN 0.213 nan 8.360 nan 0.000 0.458 257 R N -1.565 118.823 120.500 -0.186 0.000 2.161 257 R HA -0.053 4.376 4.340 0.148 0.000 0.213 257 R C 0.776 176.768 176.300 -0.513 0.000 1.055 257 R CA 1.056 56.907 56.100 -0.416 0.000 0.996 257 R CB 0.088 29.992 30.300 -0.660 0.000 0.901 257 R HN 0.279 nan 8.270 nan 0.000 0.456 258 Y N -0.882 119.456 120.300 0.063 0.000 2.499 258 Y HA 0.262 4.900 4.550 0.147 0.000 0.253 258 Y C -0.356 175.572 175.900 0.047 0.000 1.105 258 Y CA -0.794 57.347 58.100 0.068 0.000 1.240 258 Y CB 0.433 38.971 38.460 0.130 0.000 1.289 258 Y HN -0.052 nan 8.280 nan 0.000 0.534 259 E N 3.863 124.156 120.200 0.155 0.000 2.223 259 E HA 0.142 4.580 4.350 0.148 0.000 0.282 259 E C -1.807 174.832 176.600 0.065 0.000 1.046 259 E CA -2.238 54.223 56.400 0.101 0.000 0.857 259 E CB 0.964 30.709 29.700 0.076 0.000 1.055 259 E HN 0.051 nan 8.360 nan 0.000 0.409 260 P HA -0.059 nan 4.420 nan 0.000 0.216 260 P C 0.186 177.502 177.300 0.027 0.000 1.156 260 P CA 0.226 63.346 63.100 0.032 0.000 0.855 260 P CB 0.127 31.836 31.700 0.014 0.000 0.786 261 S N 0.744 116.458 115.700 0.023 0.000 2.515 261 S HA -0.019 4.540 4.470 0.148 0.000 0.285 261 S C 1.303 175.916 174.600 0.022 0.000 1.265 261 S CA -0.235 57.978 58.200 0.021 0.000 1.079 261 S CB -0.038 63.173 63.200 0.018 0.000 0.877 261 S HN -0.042 nan 8.310 nan 0.000 0.493 262 E N 3.172 123.384 120.200 0.019 0.000 2.216 262 E HA -0.072 4.366 4.350 0.148 0.000 0.192 262 E C 2.147 178.756 176.600 0.015 0.000 0.988 262 E CA 1.538 57.948 56.400 0.017 0.000 0.834 262 E CB -0.419 29.289 29.700 0.014 0.000 0.772 262 E HN 0.972 nan 8.360 nan 0.000 0.479 263 T N -1.186 113.377 114.554 0.015 0.000 2.737 263 T HA -0.022 4.416 4.350 0.148 0.000 0.265 263 T C 2.062 176.771 174.700 0.015 0.000 1.038 263 T CA 1.527 63.635 62.100 0.013 0.000 1.144 263 T CB -0.298 68.577 68.868 0.012 0.000 0.866 263 T HN 0.082 nan 8.240 nan 0.000 0.434 264 A N 1.696 124.527 122.820 0.019 0.000 1.930 264 A HA 0.040 4.448 4.320 0.148 0.000 0.217 264 A C 2.382 179.980 177.584 0.024 0.000 1.175 264 A CA 1.768 53.818 52.037 0.023 0.000 0.627 264 A CB -0.735 18.283 19.000 0.030 0.000 0.815 264 A HN 0.604 nan 8.150 nan 0.000 0.443 265 K N -0.465 119.949 120.400 0.024 0.000 2.283 265 K HA 0.012 4.421 4.320 0.148 0.000 0.202 265 K C 1.892 178.501 176.600 0.015 0.000 1.048 265 K CA 0.948 57.248 56.287 0.022 0.000 0.948 265 K CB -0.199 32.313 32.500 0.021 0.000 0.742 265 K HN 0.414 nan 8.250 nan 0.000 0.458 266 A N 0.500 123.328 122.820 0.013 0.000 1.943 266 A HA -0.040 4.369 4.320 0.148 0.000 0.213 266 A C 1.338 178.927 177.584 0.009 0.000 1.181 266 A CA 0.592 52.635 52.037 0.009 0.000 0.653 266 A CB -0.015 18.990 19.000 0.008 0.000 0.833 266 A HN 0.368 nan 8.150 nan 0.000 0.451 267 Q N -0.227 119.579 119.800 0.010 0.000 2.225 267 Q HA 0.239 4.667 4.340 0.148 0.000 0.222 267 Q C -0.742 175.264 176.000 0.009 0.000 0.887 267 Q CA -0.421 55.387 55.803 0.008 0.000 0.958 267 Q CB 0.034 28.777 28.738 0.008 0.000 1.058 267 Q HN 0.492 nan 8.270 nan 0.000 0.459 268 R N 1.366 121.873 120.500 0.011 0.000 3.092 268 R HA -0.231 4.197 4.340 0.148 0.000 0.245 268 R C -0.634 175.676 176.300 0.016 0.000 0.881 268 R CA 0.663 56.771 56.100 0.013 0.000 0.614 268 R CB -1.561 28.744 30.300 0.009 0.000 1.128 268 R HN 0.461 nan 8.270 nan 0.000 0.483 269 Q N -0.074 119.740 119.800 0.024 0.000 2.528 269 Q HA 0.643 5.071 4.340 0.148 0.000 0.289 269 Q C -0.734 175.298 176.000 0.054 0.000 1.091 269 Q CA -1.108 54.713 55.803 0.030 0.000 0.797 269 Q CB 2.479 31.233 28.738 0.027 0.000 1.466 269 Q HN 0.296 nan 8.270 nan 0.000 0.436 270 M N 1.631 121.278 119.600 0.079 0.000 2.106 270 M HA 0.321 4.890 4.480 0.148 0.000 0.288 270 M C -0.913 175.517 176.300 0.217 0.000 0.941 270 M CA -0.304 55.077 55.300 0.135 0.000 0.934 270 M CB 1.570 34.265 32.600 0.159 0.000 1.551 270 M HN 0.772 nan 8.290 nan 0.000 0.437 271 T N 0.810 115.432 114.554 0.114 0.000 2.754 271 T HA 0.278 4.716 4.350 0.148 0.000 0.286 271 T C 0.825 175.311 174.700 -0.357 0.000 0.997 271 T CA -0.585 61.515 62.100 0.000 0.000 0.982 271 T CB 1.027 69.871 68.868 -0.040 0.000 1.027 271 T HN 0.799 nan 8.240 nan 0.000 0.529 272 K N 0.189 120.094 120.400 -0.825 0.000 2.209 272 K HA -0.127 4.282 4.320 0.148 0.000 0.204 272 K C 1.406 177.763 176.600 -0.405 0.000 1.048 272 K CA 1.396 57.015 56.287 -1.112 0.000 0.940 272 K CB -0.376 31.625 32.500 -0.832 0.000 0.729 272 K HN 0.561 nan 8.250 nan 0.000 0.451 273 D N -0.437 119.813 120.400 -0.249 0.000 2.081 273 D HA -0.119 4.610 4.640 0.148 0.000 0.194 273 D C 1.874 178.133 176.300 -0.068 0.000 0.986 273 D CA 1.725 55.637 54.000 -0.147 0.000 0.837 273 D CB -0.880 39.859 40.800 -0.102 0.000 0.985 273 D HN 0.376 nan 8.370 nan 0.000 0.448 274 G N -0.293 108.511 108.800 0.007 0.000 2.462 274 G HA2 -0.274 3.775 3.960 0.148 0.000 0.220 274 G HA3 -0.274 3.775 3.960 0.148 0.000 0.220 274 G C 1.450 176.462 174.900 0.188 0.000 1.121 274 G CA 0.365 45.532 45.100 0.112 0.000 0.758 274 G HN 0.183 nan 8.290 nan 0.000 0.559 275 F N 0.823 120.756 119.950 -0.028 0.000 2.113 275 F HA 0.054 4.671 4.527 0.150 0.000 0.297 275 F C 2.261 178.087 175.800 0.044 0.000 1.103 275 F CA 1.284 59.313 58.000 0.048 0.000 1.248 275 F CB -0.331 38.636 39.000 -0.055 0.000 0.999 275 F HN 0.118 nan 8.300 nan 0.000 0.475 276 L N -0.176 121.006 121.223 -0.069 0.000 2.109 276 L HA -0.143 4.285 4.340 0.148 0.000 0.207 276 L C 2.241 178.954 176.870 -0.261 0.000 1.086 276 L CA 1.519 56.220 54.840 -0.232 0.000 0.760 276 L CB -0.571 41.361 42.059 -0.212 0.000 0.910 276 L HN 0.138 nan 8.230 nan 0.000 0.437 277 M N -1.434 118.061 119.600 -0.175 0.000 2.117 277 M HA -0.241 4.327 4.480 0.148 0.000 0.262 277 M C 2.392 178.443 176.300 -0.415 0.000 1.065 277 M CA 2.058 57.237 55.300 -0.202 0.000 1.114 277 M CB -0.860 31.712 32.600 -0.047 0.000 1.361 277 M HN 0.471 nan 8.290 nan 0.000 0.408 278 Y N 1.288 121.293 120.300 -0.492 0.000 2.200 278 Y HA -0.134 4.505 4.550 0.149 0.000 0.290 278 Y C 1.913 177.540 175.900 -0.455 0.000 1.137 278 Y CA 1.456 59.097 58.100 -0.765 0.000 1.163 278 Y CB -0.591 37.730 38.460 -0.232 0.000 0.988 278 Y HN 0.076 nan 8.280 nan 0.000 0.518 279 L N 0.015 120.820 121.223 -0.697 0.000 2.362 279 L HA -0.144 4.284 4.340 0.148 0.000 0.219 279 L C 1.833 178.526 176.870 -0.294 0.000 1.134 279 L CA 0.845 55.373 54.840 -0.520 0.000 0.807 279 L CB -0.283 41.634 42.059 -0.237 0.000 0.927 279 L HN 0.355 nan 8.230 nan 0.000 0.447 280 L N -1.459 119.481 121.223 -0.472 0.000 2.590 280 L HA 0.093 4.522 4.340 0.148 0.000 0.227 280 L C 1.619 178.369 176.870 -0.199 0.000 1.099 280 L CA -0.248 54.331 54.840 -0.436 0.000 0.872 280 L CB 0.179 41.947 42.059 -0.485 0.000 1.088 280 L HN 0.233 nan 8.230 nan 0.000 0.479 281 S N -0.088 115.391 115.700 -0.368 0.000 2.633 281 S HA 0.271 4.830 4.470 0.148 0.000 0.257 281 S C 1.499 175.978 174.600 -0.201 0.000 1.265 281 S CA 0.086 58.097 58.200 -0.315 0.000 0.980 281 S CB 1.329 64.106 63.200 -0.704 0.000 1.017 281 S HN 0.126 nan 8.310 nan 0.000 0.577 282 A N 0.341 123.115 122.820 -0.077 0.000 1.930 282 A HA -0.032 4.377 4.320 0.148 0.000 0.217 282 A C 1.692 179.269 177.584 -0.011 0.000 1.175 282 A CA 1.843 53.852 52.037 -0.047 0.000 0.627 282 A CB -1.443 17.578 19.000 0.035 0.000 0.815 282 A HN 0.911 nan 8.150 nan 0.000 0.443 283 D N -0.689 119.742 120.400 0.051 0.000 2.219 283 D HA 0.017 4.745 4.640 0.148 0.000 0.205 283 D C 1.772 178.010 176.300 -0.103 0.000 0.970 283 D CA 1.282 55.341 54.000 0.099 0.000 0.851 283 D CB -0.107 40.943 40.800 0.417 0.000 0.943 283 D HN 0.458 nan 8.370 nan 0.000 0.488 284 G N -0.523 108.060 108.800 -0.362 0.000 3.042 284 G HA2 -0.082 3.966 3.960 0.148 0.000 0.212 284 G HA3 -0.082 3.966 3.960 0.148 0.000 0.212 284 G C 0.588 175.419 174.900 -0.115 0.000 1.166 284 G CA -0.340 44.510 45.100 -0.416 0.000 0.767 284 G HN 0.056 nan 8.290 nan 0.000 0.546 285 N N 1.139 119.803 118.700 -0.061 0.000 2.458 285 N HA 0.189 5.018 4.740 0.148 0.000 0.258 285 N C 1.503 177.023 175.510 0.017 0.000 1.219 285 N CA 0.414 53.477 53.050 0.021 0.000 0.902 285 N CB 1.482 39.956 38.487 -0.022 0.000 1.076 285 N HN 0.022 nan 8.380 nan 0.000 0.455 286 A N 3.862 126.696 122.820 0.023 0.000 2.172 286 A HA -0.076 4.333 4.320 0.148 0.000 0.216 286 A C 0.623 178.202 177.584 -0.009 0.000 1.154 286 A CA 0.560 52.570 52.037 -0.045 0.000 0.701 286 A CB -0.377 18.546 19.000 -0.129 0.000 0.789 286 A HN 0.590 nan 8.150 nan 0.000 0.465 287 F N 0.876 120.791 119.950 -0.058 0.000 2.361 287 F HA 0.457 5.055 4.527 0.118 0.000 0.364 287 F C 0.780 176.538 175.800 -0.070 0.000 1.120 287 F CA -1.210 56.766 58.000 -0.040 0.000 1.102 287 F CB 0.848 39.845 39.000 -0.004 0.000 1.183 287 F HN -0.035 nan 8.300 nan 0.000 0.476 288 S N 6.345 121.870 115.700 -0.291 0.000 2.998 288 S HA -0.109 4.449 4.470 0.148 0.000 0.348 288 S C 1.307 175.930 174.600 0.038 0.000 1.210 288 S CA -0.322 57.716 58.200 -0.271 0.000 1.118 288 S CB -0.206 62.539 63.200 -0.759 0.000 0.832 288 S HN 0.818 nan 8.310 nan 0.000 0.516 289 L N 6.572 127.825 121.223 0.050 0.000 2.131 289 L HA 0.085 4.514 4.340 0.148 0.000 0.210 289 L C 2.336 179.263 176.870 0.095 0.000 1.092 289 L CA 2.349 57.254 54.840 0.109 0.000 0.759 289 L CB -1.159 40.943 42.059 0.071 0.000 0.903 289 L HN 0.816 nan 8.230 nan 0.000 0.435 290 A N -1.611 121.204 122.820 -0.008 0.000 2.070 290 A HA -0.211 4.197 4.320 0.148 0.000 0.220 290 A C 2.024 179.668 177.584 0.100 0.000 1.159 290 A CA 1.648 53.683 52.037 -0.004 0.000 0.656 290 A CB -1.017 17.907 19.000 -0.127 0.000 0.800 290 A HN 0.751 nan 8.150 nan 0.000 0.453 291 H N -1.350 117.680 119.070 -0.066 0.000 2.548 291 H HA 0.112 4.757 4.556 0.148 0.000 0.265 291 H C 1.178 176.739 175.328 0.388 0.000 0.969 291 H CA -0.162 55.931 56.048 0.075 0.000 1.155 291 H CB 0.287 30.043 29.762 -0.010 0.000 1.394 291 H HN 0.313 nan 8.280 nan 0.000 0.570 292 R N 1.661 122.403 120.500 0.402 0.000 2.319 292 R HA 0.051 4.479 4.340 0.148 0.000 0.204 292 R C 0.559 176.990 176.300 0.218 0.000 0.954 292 R CA 0.105 56.365 56.100 0.267 0.000 1.066 292 R CB -0.043 30.349 30.300 0.154 0.000 0.991 292 R HN 0.476 nan 8.270 nan 0.000 0.486 293 R N -1.450 119.213 120.500 0.272 0.000 2.854 293 R HA 0.390 4.819 4.340 0.148 0.000 0.271 293 R C -0.738 175.734 176.300 0.285 0.000 0.994 293 R CA -0.787 55.451 56.100 0.230 0.000 0.945 293 R CB 1.275 31.693 30.300 0.196 0.000 1.194 293 R HN -0.266 nan 8.270 nan 0.000 0.476 294 V N 3.568 123.601 119.914 0.199 0.000 2.446 294 V HA 0.031 4.240 4.120 0.148 0.000 0.276 294 V C -0.200 175.981 176.094 0.145 0.000 1.030 294 V CA 0.221 62.590 62.300 0.114 0.000 1.033 294 V CB -0.372 31.525 31.823 0.124 0.000 0.993 294 V HN 0.896 nan 8.190 nan 0.000 0.477 295 Y N 2.203 122.523 120.300 0.033 0.000 2.563 295 Y HA 0.497 5.131 4.550 0.141 0.000 0.250 295 Y C 0.589 176.488 175.900 -0.001 0.000 1.126 295 Y CA -0.787 57.330 58.100 0.028 0.000 1.231 295 Y CB -0.052 38.435 38.460 0.045 0.000 1.288 295 Y HN 0.483 nan 8.280 nan 0.000 0.537 296 Q N 1.528 121.035 119.800 -0.489 0.000 2.212 296 Q HA 0.112 4.541 4.340 0.148 0.000 0.238 296 Q C -0.757 175.173 176.000 -0.117 0.000 0.955 296 Q CA -0.880 54.715 55.803 -0.348 0.000 0.906 296 Q CB 1.035 29.479 28.738 -0.490 0.000 1.215 296 Q HN 0.232 nan 8.270 nan 0.000 0.478 297 D N 1.467 121.833 120.400 -0.057 0.000 2.382 297 D HA -0.018 4.711 4.640 0.148 0.000 0.259 297 D C -0.201 176.149 176.300 0.084 0.000 1.224 297 D CA 0.237 54.241 54.000 0.008 0.000 0.894 297 D CB 0.719 41.521 40.800 0.003 0.000 1.127 297 D HN 0.368 nan 8.370 nan 0.000 0.487 298 M N 3.008 122.636 119.600 0.047 0.000 2.655 298 M HA 0.118 4.687 4.480 0.148 0.000 0.311 298 M C -0.106 176.194 176.300 0.001 0.000 1.229 298 M CA -0.124 55.171 55.300 -0.008 0.000 0.972 298 M CB 0.059 32.594 32.600 -0.107 0.000 1.366 298 M HN 0.303 nan 8.290 nan 0.000 0.500 299 D N -0.163 120.277 120.400 0.067 0.000 2.479 299 D HA 0.123 4.852 4.640 0.148 0.000 0.218 299 D C 0.370 176.686 176.300 0.027 0.000 1.177 299 D CA 0.115 54.126 54.000 0.019 0.000 0.830 299 D CB 1.120 41.924 40.800 0.007 0.000 1.014 299 D HN 0.271 nan 8.370 nan 0.000 0.503 300 Q N 0.959 120.842 119.800 0.139 0.000 2.212 300 Q HA 0.376 4.805 4.340 0.148 0.000 0.238 300 Q C -2.397 173.630 176.000 0.045 0.000 0.955 300 Q CA -1.980 53.858 55.803 0.060 0.000 0.906 300 Q CB 0.470 29.253 28.738 0.075 0.000 1.215 300 Q HN -0.081 nan 8.270 nan 0.000 0.478 301 P HA -0.001 nan 4.420 nan 0.000 0.268 301 P C 0.768 178.093 177.300 0.043 0.000 1.208 301 P CA 0.158 63.126 63.100 -0.221 0.000 0.777 301 P CB 0.503 31.946 31.700 -0.428 0.000 0.875 302 L N 1.294 122.548 121.223 0.052 0.000 2.129 302 L HA -0.228 4.201 4.340 0.148 0.000 0.212 302 L C 2.066 179.134 176.870 0.330 0.000 1.087 302 L CA 2.100 57.044 54.840 0.173 0.000 0.757 302 L CB -0.943 41.191 42.059 0.125 0.000 0.896 302 L HN 0.459 nan 8.230 nan 0.000 0.434 303 S N -2.360 113.491 115.700 0.251 0.000 2.547 303 S HA -0.145 4.413 4.470 0.148 0.000 0.235 303 S C 1.402 176.205 174.600 0.339 0.000 0.980 303 S CA 0.538 58.909 58.200 0.284 0.000 0.941 303 S CB -0.648 62.699 63.200 0.245 0.000 0.763 303 S HN 0.569 nan 8.310 nan 0.000 0.532 304 H N -0.599 118.528 119.070 0.095 0.000 2.539 304 H HA 0.261 4.904 4.556 0.145 0.000 0.269 304 H C -0.613 174.487 175.328 -0.379 0.000 0.980 304 H CA -0.084 55.870 56.048 -0.156 0.000 1.152 304 H CB 0.229 29.836 29.762 -0.258 0.000 1.407 304 H HN 0.425 nan 8.280 nan 0.000 0.564 305 Y N 0.348 120.727 120.300 0.132 0.000 2.524 305 Y HA 0.336 4.967 4.550 0.135 0.000 0.344 305 Y C -0.269 175.692 175.900 0.102 0.000 1.012 305 Y CA -1.054 57.105 58.100 0.098 0.000 1.068 305 Y CB 1.539 40.130 38.460 0.218 0.000 1.249 305 Y HN -0.115 nan 8.280 nan 0.000 0.468 306 L N 3.073 124.406 121.223 0.183 0.000 2.264 306 L HA 0.523 4.952 4.340 0.148 0.000 0.289 306 L C -0.875 176.203 176.870 0.347 0.000 1.044 306 L CA -0.866 54.082 54.840 0.180 0.000 0.807 306 L CB 0.752 42.702 42.059 -0.182 0.000 1.192 306 L HN 0.310 nan 8.230 nan 0.000 0.425 307 V N 2.033 122.087 119.914 0.233 0.000 2.427 307 V HA 0.169 4.377 4.120 0.148 0.000 0.286 307 V C 0.568 176.477 176.094 -0.309 0.000 1.034 307 V CA -0.525 61.691 62.300 -0.140 0.000 0.893 307 V CB 1.579 33.333 31.823 -0.116 0.000 0.982 307 V HN 0.790 nan 8.190 nan 0.000 0.452 308 S N 3.656 118.809 115.700 -0.911 0.000 2.506 308 S HA 0.204 4.762 4.470 0.148 0.000 0.291 308 S C 0.243 174.707 174.600 -0.226 0.000 1.230 308 S CA -0.051 57.624 58.200 -0.876 0.000 1.107 308 S CB -0.202 62.498 63.200 -0.834 0.000 0.942 308 S HN 0.827 nan 8.310 nan 0.000 0.502 309 S N 3.713 119.466 115.700 0.088 0.000 2.532 309 S HA 0.455 5.013 4.470 0.148 0.000 0.299 309 S C -0.593 173.906 174.600 -0.168 0.000 1.105 309 S CA -0.675 57.513 58.200 -0.020 0.000 1.018 309 S CB 1.841 65.104 63.200 0.105 0.000 1.021 309 S HN 0.648 nan 8.310 nan 0.000 0.483 310 S N 2.163 117.622 115.700 -0.402 0.000 2.489 310 S HA 0.352 4.910 4.470 0.148 0.000 0.291 310 S C -0.762 173.721 174.600 -0.195 0.000 1.151 310 S CA -0.627 57.251 58.200 -0.537 0.000 1.082 310 S CB 0.404 63.123 63.200 -0.801 0.000 1.019 310 S HN 0.795 nan 8.310 nan 0.000 0.492 311 H N 4.181 123.120 119.070 -0.218 0.000 2.473 311 H HA 0.276 4.918 4.556 0.144 0.000 0.327 311 H C 0.076 175.231 175.328 -0.289 0.000 1.105 311 H CA -0.026 55.926 56.048 -0.161 0.000 1.280 311 H CB 0.176 29.892 29.762 -0.077 0.000 1.450 311 H HN 0.973 nan 8.280 nan 0.000 0.492 312 N N 3.587 121.773 118.700 -0.857 0.000 2.689 312 N HA -0.209 4.620 4.740 0.148 0.000 0.263 312 N C 0.645 175.535 175.510 -1.034 0.000 0.987 312 N CA 0.505 52.947 53.050 -1.013 0.000 0.782 312 N CB -0.224 37.495 38.487 -1.279 0.000 0.903 312 N HN 0.689 nan 8.380 nan 0.000 0.547 313 T N -0.935 113.202 114.554 -0.695 0.000 2.721 313 T HA -0.289 4.150 4.350 0.148 0.000 0.268 313 T C 1.527 175.662 174.700 -0.942 0.000 1.038 313 T CA 2.005 63.637 62.100 -0.780 0.000 1.145 313 T CB -0.401 67.984 68.868 -0.806 0.000 0.858 313 T HN 0.690 nan 8.240 nan 0.000 0.459 314 Y N 1.280 121.180 120.300 -0.666 0.000 2.315 314 Y HA 0.161 4.802 4.550 0.151 0.000 0.288 314 Y C 0.906 176.693 175.900 -0.189 0.000 1.154 314 Y CA -0.209 57.691 58.100 -0.332 0.000 1.229 314 Y CB -1.262 37.242 38.460 0.074 0.000 0.980 314 Y HN 0.140 nan 8.280 nan 0.000 0.540 315 L N 1.497 122.393 121.223 -0.545 0.000 2.397 315 L HA 0.128 4.557 4.340 0.148 0.000 0.271 315 L C 0.874 177.628 176.870 -0.193 0.000 1.148 315 L CA -0.215 54.457 54.840 -0.280 0.000 0.825 315 L CB 1.267 43.104 42.059 -0.370 0.000 1.117 315 L HN 0.275 nan 8.230 nan 0.000 0.456 316 L N 1.429 122.598 121.223 -0.090 0.000 2.638 316 L HA 0.208 4.637 4.340 0.148 0.000 0.232 316 L C 0.935 177.773 176.870 -0.055 0.000 1.099 316 L CA 0.386 55.185 54.840 -0.069 0.000 0.883 316 L CB 0.354 42.393 42.059 -0.033 0.000 1.136 316 L HN 0.765 nan 8.230 nan 0.000 0.492 317 E N -0.984 119.188 120.200 -0.046 0.000 4.559 317 E HA 0.094 4.532 4.350 0.148 0.000 0.154 317 E C -0.818 175.766 176.600 -0.027 0.000 1.183 317 E CA -0.671 55.712 56.400 -0.028 0.000 0.787 317 E CB 0.300 29.998 29.700 -0.003 0.000 2.055 317 E HN 0.073 nan 8.360 nan 0.000 0.445 318 D N 0.586 120.989 120.400 0.006 0.000 2.414 318 D HA 0.003 4.731 4.640 0.148 0.000 0.251 318 D C 0.515 176.839 176.300 0.040 0.000 1.252 318 D CA -0.082 53.931 54.000 0.023 0.000 0.999 318 D CB 0.760 41.588 40.800 0.048 0.000 1.093 318 D HN 0.138 nan 8.370 nan 0.000 0.515 319 Q N -0.664 119.181 119.800 0.074 0.000 2.392 319 Q HA 0.165 4.594 4.340 0.148 0.000 0.203 319 Q C 1.714 177.874 176.000 0.266 0.000 0.917 319 Q CA 0.366 56.263 55.803 0.157 0.000 0.939 319 Q CB 0.523 29.357 28.738 0.159 0.000 1.063 319 Q HN 0.537 nan 8.270 nan 0.000 0.516 320 L N -0.812 120.508 121.223 0.161 0.000 2.515 320 L HA 0.110 4.539 4.340 0.148 0.000 0.202 320 L C 1.735 178.701 176.870 0.159 0.000 1.056 320 L CA 1.298 56.212 54.840 0.124 0.000 0.847 320 L CB 0.061 42.178 42.059 0.097 0.000 1.131 320 L HN 0.080 nan 8.230 nan 0.000 0.484 321 T N -3.162 111.494 114.554 0.171 0.000 3.043 321 T HA 0.284 4.723 4.350 0.148 0.000 0.272 321 T C 0.847 175.632 174.700 0.141 0.000 0.990 321 T CA 0.137 62.360 62.100 0.206 0.000 0.897 321 T CB 0.255 69.233 68.868 0.184 0.000 1.111 321 T HN 0.118 nan 8.240 nan 0.000 0.529 322 G N 2.981 111.852 108.800 0.118 0.000 2.616 322 G HA2 0.560 4.609 3.960 0.148 0.000 0.268 322 G HA3 0.560 4.609 3.960 0.148 0.000 0.268 322 G C -2.639 172.318 174.900 0.095 0.000 1.213 322 G CA -1.446 43.705 45.100 0.084 0.000 0.926 322 G HN 0.204 nan 8.290 nan 0.000 0.523 323 P HA 0.256 nan 4.420 nan 0.000 0.277 323 P C -0.657 176.698 177.300 0.092 0.000 1.240 323 P CA -0.245 62.898 63.100 0.073 0.000 0.798 323 P CB 1.581 33.307 31.700 0.043 0.000 0.979 324 S N 0.470 116.247 115.700 0.127 0.000 2.503 324 S HA 0.613 5.172 4.470 0.148 0.000 0.301 324 S C -0.487 174.192 174.600 0.133 0.000 1.087 324 S CA -0.392 57.920 58.200 0.187 0.000 1.042 324 S CB 1.170 64.540 63.200 0.283 0.000 1.043 324 S HN 0.586 nan 8.310 nan 0.000 0.489 325 S N 0.316 116.097 115.700 0.135 0.000 2.547 325 S HA 0.393 4.952 4.470 0.148 0.000 0.270 325 S C 0.970 175.664 174.600 0.157 0.000 1.150 325 S CA -0.198 58.065 58.200 0.105 0.000 0.850 325 S CB 1.001 64.229 63.200 0.047 0.000 1.118 325 S HN 0.818 nan 8.310 nan 0.000 0.461 326 T N 0.722 115.350 114.554 0.123 0.000 2.867 326 T HA -0.029 4.409 4.350 0.148 0.000 0.268 326 T C 1.258 176.009 174.700 0.085 0.000 1.057 326 T CA 1.475 63.657 62.100 0.137 0.000 1.136 326 T CB -0.545 68.335 68.868 0.020 0.000 0.874 326 T HN 0.717 nan 8.240 nan 0.000 0.466 327 E N 1.557 121.766 120.200 0.014 0.000 2.130 327 E HA -0.127 4.311 4.350 0.148 0.000 0.196 327 E C 2.572 179.137 176.600 -0.060 0.000 0.998 327 E CA 1.126 57.497 56.400 -0.049 0.000 0.806 327 E CB -0.392 29.285 29.700 -0.038 0.000 0.738 327 E HN 0.734 nan 8.360 nan 0.000 0.459 328 A N 0.349 123.143 122.820 -0.043 0.000 1.933 328 A HA -0.182 4.226 4.320 0.148 0.000 0.218 328 A C 1.759 179.221 177.584 -0.203 0.000 1.175 328 A CA 1.198 53.153 52.037 -0.137 0.000 0.628 328 A CB -0.612 18.267 19.000 -0.202 0.000 0.814 328 A HN 0.265 nan 8.150 nan 0.000 0.444 329 Y N -0.260 119.972 120.300 -0.113 0.000 2.220 329 Y HA -0.058 4.582 4.550 0.149 0.000 0.291 329 Y C 2.246 178.043 175.900 -0.170 0.000 1.129 329 Y CA 1.335 59.355 58.100 -0.135 0.000 1.161 329 Y CB -0.303 38.089 38.460 -0.113 0.000 0.997 329 Y HN 0.188 nan 8.280 nan 0.000 0.522 330 I N -0.087 120.429 120.570 -0.089 0.000 2.163 330 I HA -0.357 3.902 4.170 0.148 0.000 0.243 330 I C 2.335 178.320 176.117 -0.220 0.000 1.085 330 I CA 1.526 62.619 61.300 -0.345 0.000 1.347 330 I CB -0.404 37.213 38.000 -0.638 0.000 1.044 330 I HN 0.180 nan 8.210 nan 0.000 0.408 331 R N 0.791 121.205 120.500 -0.144 0.000 2.091 331 R HA -0.160 4.268 4.340 0.148 0.000 0.238 331 R C 2.456 178.756 176.300 -0.001 0.000 1.136 331 R CA 1.563 57.624 56.100 -0.065 0.000 0.959 331 R CB -0.594 29.678 30.300 -0.046 0.000 0.856 331 R HN 0.387 nan 8.270 nan 0.000 0.437 332 A N 1.307 124.109 122.820 -0.029 0.000 1.902 332 A HA -0.126 4.282 4.320 0.148 0.000 0.217 332 A C 2.211 179.789 177.584 -0.010 0.000 1.181 332 A CA 1.188 53.213 52.037 -0.021 0.000 0.623 332 A CB -0.523 18.308 19.000 -0.282 0.000 0.818 332 A HN 0.180 nan 8.150 nan 0.000 0.443 333 L N -1.074 120.131 121.223 -0.029 0.000 2.093 333 L HA -0.206 4.222 4.340 0.148 0.000 0.208 333 L C 2.546 179.456 176.870 0.066 0.000 1.085 333 L CA 0.975 55.818 54.840 0.006 0.000 0.755 333 L CB -0.476 41.597 42.059 0.023 0.000 0.904 333 L HN 0.472 nan 8.230 nan 0.000 0.435 334 C N -0.224 119.120 119.300 0.074 0.000 2.437 334 C HA -0.111 4.438 4.460 0.148 0.000 0.283 334 C C 2.204 177.253 174.990 0.099 0.000 1.424 334 C CA 0.633 59.713 59.018 0.104 0.000 1.782 334 C CB -0.844 26.949 27.740 0.088 0.000 1.833 334 C HN 0.328 nan 8.230 nan 0.000 0.532 335 K N -0.058 120.412 120.400 0.116 0.000 2.500 335 K HA 0.230 4.638 4.320 0.148 0.000 0.206 335 K C 1.361 178.064 176.600 0.172 0.000 1.034 335 K CA 0.580 56.954 56.287 0.146 0.000 1.179 335 K CB 0.026 32.644 32.500 0.197 0.000 0.884 335 K HN 0.479 nan 8.250 nan 0.000 0.493 336 G N 1.255 110.131 108.800 0.127 0.000 2.184 336 G HA2 -0.326 3.722 3.960 0.148 0.000 0.264 336 G HA3 -0.326 3.722 3.960 0.148 0.000 0.264 336 G C 0.432 175.358 174.900 0.043 0.000 0.975 336 G CA 0.138 45.301 45.100 0.105 0.000 0.642 336 G HN 0.470 nan 8.290 nan 0.000 0.536 337 C N 1.385 120.711 119.300 0.042 0.000 2.538 337 C HA 0.469 5.017 4.460 0.148 0.000 0.408 337 C C 2.001 176.903 174.990 -0.147 0.000 1.421 337 C CA 0.529 59.474 59.018 -0.121 0.000 1.642 337 C CB 0.024 27.531 27.740 -0.388 0.000 2.553 337 C HN 0.500 nan 8.230 nan 0.000 0.604 338 R N 2.951 123.336 120.500 -0.193 0.000 2.221 338 R HA 0.158 4.587 4.340 0.148 0.000 0.195 338 R C 0.245 176.500 176.300 -0.076 0.000 0.956 338 R CA 0.482 56.511 56.100 -0.120 0.000 1.064 338 R CB -0.397 29.781 30.300 -0.203 0.000 1.049 338 R HN 0.690 nan 8.270 nan 0.000 0.534 339 C N 3.259 122.491 119.300 -0.114 0.000 2.251 339 C HA 0.564 5.113 4.460 0.148 0.000 0.323 339 C C 0.284 175.218 174.990 -0.094 0.000 1.241 339 C CA -0.891 58.097 59.018 -0.050 0.000 1.601 339 C CB -0.233 27.506 27.740 -0.002 0.000 2.251 339 C HN 0.190 nan 8.230 nan 0.000 0.488 340 L N 2.772 123.974 121.223 -0.034 0.000 2.331 340 L HA 0.606 5.034 4.340 0.148 0.000 0.275 340 L C 0.047 176.955 176.870 0.064 0.000 1.022 340 L CA -0.399 54.434 54.840 -0.011 0.000 0.812 340 L CB 1.230 43.355 42.059 0.110 0.000 1.257 340 L HN 0.571 nan 8.230 nan 0.000 0.435 341 E N 2.320 122.552 120.200 0.053 0.000 2.179 341 E HA 0.592 5.030 4.350 0.148 0.000 0.275 341 E C -1.486 175.292 176.600 0.298 0.000 0.945 341 E CA -0.736 55.731 56.400 0.112 0.000 0.792 341 E CB 2.224 31.926 29.700 0.004 0.000 1.125 341 E HN 0.237 nan 8.360 nan 0.000 0.397 342 L N 3.344 124.733 121.223 0.276 0.000 2.406 342 L HA 0.279 4.707 4.340 0.148 0.000 0.270 342 L C -1.055 175.933 176.870 0.197 0.000 0.982 342 L CA -0.590 54.430 54.840 0.300 0.000 0.843 342 L CB 1.452 43.645 42.059 0.224 0.000 1.225 342 L HN 0.373 nan 8.230 nan 0.000 0.412 343 D N 2.255 122.729 120.400 0.123 0.000 2.411 343 D HA 0.242 4.970 4.640 0.148 0.000 0.225 343 D C -0.466 175.935 176.300 0.168 0.000 1.156 343 D CA -0.115 53.962 54.000 0.128 0.000 0.874 343 D CB 0.756 41.660 40.800 0.173 0.000 1.034 343 D HN 0.378 nan 8.370 nan 0.000 0.502 344 C N 3.171 122.515 119.300 0.073 0.000 2.435 344 C HA 0.520 5.068 4.460 0.148 0.000 0.375 344 C C 0.041 174.951 174.990 -0.134 0.000 1.281 344 C CA -0.829 58.219 59.018 0.050 0.000 1.963 344 C CB -0.930 26.766 27.740 -0.073 0.000 2.490 344 C HN 0.561 nan 8.230 nan 0.000 0.557 345 W N 0.373 121.716 121.300 0.071 0.000 3.032 345 W HA 0.376 5.124 4.660 0.146 0.000 0.341 345 W C -0.544 176.000 176.519 0.041 0.000 1.202 345 W CA -0.639 56.752 57.345 0.076 0.000 1.132 345 W CB 0.463 29.997 29.460 0.124 0.000 1.465 345 W HN 0.443 nan 8.180 nan 0.000 0.576 346 D N 0.674 121.249 120.400 0.292 0.000 2.350 346 D HA 0.425 5.153 4.640 0.148 0.000 0.249 346 D C 0.216 176.595 176.300 0.131 0.000 1.119 346 D CA 0.549 54.640 54.000 0.153 0.000 0.886 346 D CB 1.301 42.174 40.800 0.122 0.000 1.195 346 D HN 0.495 nan 8.370 nan 0.000 0.437 347 G N 1.510 110.359 108.800 0.081 0.000 2.537 347 G HA2 0.521 4.570 3.960 0.148 0.000 0.308 347 G HA3 0.521 4.570 3.960 0.148 0.000 0.308 347 G C -2.810 172.109 174.900 0.030 0.000 1.237 347 G CA -1.490 43.638 45.100 0.047 0.000 0.968 347 G HN 0.157 nan 8.290 nan 0.000 0.481 348 P HA 0.078 nan 4.420 nan 0.000 0.262 348 P C -0.138 177.173 177.300 0.018 0.000 1.182 348 P CA 0.553 63.658 63.100 0.009 0.000 0.761 348 P CB 0.131 31.829 31.700 -0.003 0.000 0.795 349 N N 2.450 121.160 118.700 0.017 0.000 2.780 349 N HA -0.192 4.637 4.740 0.148 0.000 0.247 349 N C -0.337 175.188 175.510 0.025 0.000 1.076 349 N CA -0.064 52.997 53.050 0.019 0.000 0.688 349 N CB -1.093 37.405 38.487 0.018 0.000 0.957 349 N HN 0.455 nan 8.380 nan 0.000 0.551 350 Q N -2.971 116.843 119.800 0.023 0.000 2.468 350 Q HA -0.222 4.206 4.340 0.148 0.000 0.256 350 Q C -0.809 175.215 176.000 0.039 0.000 0.984 350 Q CA 1.458 57.274 55.803 0.021 0.000 1.110 350 Q CB -0.930 27.813 28.738 0.008 0.000 1.527 350 Q HN 0.640 nan 8.270 nan 0.000 0.535 351 E N 1.106 121.342 120.200 0.060 0.000 2.114 351 E HA 0.341 4.779 4.350 0.148 0.000 0.266 351 E C -2.211 174.445 176.600 0.094 0.000 0.896 351 E CA -1.940 54.522 56.400 0.103 0.000 0.750 351 E CB 1.456 31.221 29.700 0.107 0.000 1.121 351 E HN 0.023 nan 8.360 nan 0.000 0.413 352 P HA 0.124 nan 4.420 nan 0.000 0.269 352 P C 0.061 177.453 177.300 0.155 0.000 1.209 352 P CA 0.060 63.207 63.100 0.077 0.000 0.776 352 P CB 0.729 32.383 31.700 -0.077 0.000 0.876 353 I N -1.136 119.541 120.570 0.178 0.000 3.206 353 I HA 0.658 4.916 4.170 0.148 0.000 0.313 353 I C -0.569 175.707 176.117 0.264 0.000 1.103 353 I CA -1.655 59.757 61.300 0.187 0.000 0.985 353 I CB 2.157 40.222 38.000 0.109 0.000 1.240 353 I HN 0.091 nan 8.210 nan 0.000 0.464 354 I N 2.566 123.255 120.570 0.198 0.000 2.533 354 I HA 0.580 4.839 4.170 0.148 0.000 0.290 354 I C -1.266 174.874 176.117 0.037 0.000 1.056 354 I CA -0.534 60.829 61.300 0.105 0.000 1.057 354 I CB 2.027 40.032 38.000 0.008 0.000 1.240 354 I HN 0.782 nan 8.210 nan 0.000 0.423 355 Y N 3.693 123.773 120.300 -0.367 0.000 2.814 355 Y HA 0.338 4.977 4.550 0.148 0.000 0.348 355 Y C -1.427 174.309 175.900 -0.273 0.000 1.245 355 Y CA -1.289 56.604 58.100 -0.344 0.000 1.086 355 Y CB 0.806 39.143 38.460 -0.204 0.000 1.373 355 Y HN 0.523 nan 8.280 nan 0.000 0.451 356 H N 1.589 120.357 119.070 -0.503 0.000 2.846 356 H HA 0.434 5.080 4.556 0.151 0.000 0.278 356 H C 0.671 175.318 175.328 -1.134 0.000 1.117 356 H CA -0.233 55.535 56.048 -0.468 0.000 1.406 356 H CB 0.390 30.137 29.762 -0.024 0.000 1.445 356 H HN 1.148 nan 8.280 nan 0.000 0.469 357 G N 3.652 111.578 108.800 -1.456 0.000 2.257 357 G HA2 -0.223 3.826 3.960 0.148 0.000 0.235 357 G HA3 -0.223 3.826 3.960 0.148 0.000 0.235 357 G C -0.599 173.580 174.900 -1.202 0.000 1.225 357 G CA 0.124 44.026 45.100 -1.997 0.000 0.878 357 G HN 0.905 nan 8.290 nan 0.000 0.505 358 Y N -1.010 118.952 120.300 -0.565 0.000 3.689 358 Y HA -0.249 4.390 4.550 0.148 0.000 0.221 358 Y C 1.314 177.008 175.900 -0.344 0.000 1.247 358 Y CA 0.890 58.784 58.100 -0.342 0.000 1.671 358 Y CB -2.670 35.624 38.460 -0.276 0.000 1.521 358 Y HN 1.193 nan 8.280 nan 0.000 0.632 359 T N -5.509 108.920 114.554 -0.208 0.000 2.812 359 T HA 0.697 5.135 4.350 0.148 0.000 0.294 359 T C -0.084 174.542 174.700 -0.125 0.000 1.159 359 T CA -0.880 61.078 62.100 -0.236 0.000 1.008 359 T CB 0.869 69.624 68.868 -0.189 0.000 1.289 359 T HN -0.175 nan 8.240 nan 0.000 0.514 360 F N 1.903 121.876 119.950 0.040 0.000 2.676 360 F HA 0.233 4.848 4.527 0.147 0.000 0.300 360 F C 1.727 177.565 175.800 0.063 0.000 1.160 360 F CA -0.591 57.431 58.000 0.035 0.000 1.401 360 F CB -1.035 37.977 39.000 0.020 0.000 1.037 360 F HN 0.731 nan 8.300 nan 0.000 0.522 361 T N -2.328 112.383 114.554 0.263 0.000 2.901 361 T HA 0.176 4.615 4.350 0.148 0.000 0.301 361 T C 0.632 175.469 174.700 0.227 0.000 1.012 361 T CA -0.652 61.596 62.100 0.247 0.000 1.135 361 T CB 1.307 70.343 68.868 0.280 0.000 0.936 361 T HN 0.178 nan 8.240 nan 0.000 0.539 362 S N 2.173 117.970 115.700 0.162 0.000 2.566 362 S HA 0.169 4.727 4.470 0.148 0.000 0.280 362 S C -0.136 174.534 174.600 0.115 0.000 1.343 362 S CA -0.338 57.923 58.200 0.102 0.000 1.036 362 S CB -0.114 63.134 63.200 0.080 0.000 0.866 362 S HN 0.734 nan 8.310 nan 0.000 0.526 363 K N 2.841 123.258 120.400 0.027 0.000 2.156 363 K HA 0.699 5.108 4.320 0.148 0.000 0.254 363 K C -0.320 176.298 176.600 0.030 0.000 0.950 363 K CA -0.695 55.598 56.287 0.011 0.000 0.849 363 K CB 1.397 33.803 32.500 -0.157 0.000 1.100 363 K HN 0.731 nan 8.250 nan 0.000 0.434 364 I N -1.454 119.149 120.570 0.055 0.000 2.969 364 I HA 0.433 4.691 4.170 0.148 0.000 0.307 364 I C -0.954 175.192 176.117 0.048 0.000 1.149 364 I CA -1.435 59.894 61.300 0.048 0.000 1.008 364 I CB 1.365 39.408 38.000 0.071 0.000 1.232 364 I HN 0.362 nan 8.210 nan 0.000 0.435 365 L N 2.408 123.645 121.223 0.024 0.000 2.397 365 L HA 0.210 4.639 4.340 0.148 0.000 0.271 365 L C 0.855 177.735 176.870 0.017 0.000 1.148 365 L CA -0.153 54.707 54.840 0.033 0.000 0.825 365 L CB 0.916 42.973 42.059 -0.003 0.000 1.117 365 L HN 0.694 nan 8.230 nan 0.000 0.456 366 F N 2.840 122.748 119.950 -0.071 0.000 2.126 366 F HA -0.271 4.345 4.527 0.149 0.000 0.299 366 F C 2.511 178.194 175.800 -0.194 0.000 1.096 366 F CA 1.902 59.844 58.000 -0.096 0.000 1.255 366 F CB -0.076 38.907 39.000 -0.029 0.000 0.997 366 F HN 0.719 nan 8.300 nan 0.000 0.479 367 C N -0.311 118.844 119.300 -0.243 0.000 2.440 367 C HA -0.118 4.430 4.460 0.148 0.000 0.278 367 C C 2.440 177.236 174.990 -0.323 0.000 1.295 367 C CA 0.868 59.604 59.018 -0.470 0.000 1.738 367 C CB -1.323 25.977 27.740 -0.733 0.000 1.987 367 C HN 0.429 nan 8.230 nan 0.000 0.492 368 D N 1.359 121.625 120.400 -0.224 0.000 2.084 368 D HA -0.084 4.644 4.640 0.148 0.000 0.194 368 D C 2.456 178.627 176.300 -0.217 0.000 0.990 368 D CA 1.479 55.381 54.000 -0.163 0.000 0.826 368 D CB -0.538 40.205 40.800 -0.095 0.000 0.971 368 D HN 0.410 nan 8.370 nan 0.000 0.453 369 V N 1.199 120.933 119.914 -0.299 0.000 2.380 369 V HA -0.223 3.986 4.120 0.148 0.000 0.251 369 V C 2.537 178.319 176.094 -0.519 0.000 1.063 369 V CA 1.163 63.181 62.300 -0.469 0.000 1.055 369 V CB -0.360 31.104 31.823 -0.599 0.000 0.657 369 V HN 0.250 nan 8.190 nan 0.000 0.455 370 L N -0.990 119.929 121.223 -0.507 0.000 2.217 370 L HA -0.095 4.333 4.340 0.148 0.000 0.211 370 L C 2.698 179.426 176.870 -0.236 0.000 1.107 370 L CA 1.250 55.842 54.840 -0.413 0.000 0.783 370 L CB -0.482 41.312 42.059 -0.442 0.000 0.919 370 L HN 0.272 nan 8.230 nan 0.000 0.442 371 R N -0.084 120.302 120.500 -0.190 0.000 2.073 371 R HA -0.062 4.366 4.340 0.148 0.000 0.229 371 R C 2.469 178.741 176.300 -0.048 0.000 1.120 371 R CA 1.185 57.227 56.100 -0.097 0.000 0.967 371 R CB -0.348 29.907 30.300 -0.075 0.000 0.862 371 R HN 0.290 nan 8.270 nan 0.000 0.436 372 A N 1.340 124.121 122.820 -0.064 0.000 1.877 372 A HA -0.140 4.269 4.320 0.148 0.000 0.216 372 A C 2.146 179.765 177.584 0.057 0.000 1.186 372 A CA 1.227 53.277 52.037 0.022 0.000 0.620 372 A CB -0.498 18.469 19.000 -0.054 0.000 0.822 372 A HN 0.170 nan 8.150 nan 0.000 0.443 373 I N -0.961 119.554 120.570 -0.092 0.000 2.286 373 I HA -0.244 4.015 4.170 0.148 0.000 0.248 373 I C 2.727 178.797 176.117 -0.079 0.000 1.115 373 I CA 1.506 62.747 61.300 -0.097 0.000 1.392 373 I CB -0.306 37.570 38.000 -0.207 0.000 1.065 373 I HN 0.382 nan 8.210 nan 0.000 0.418 374 R N 0.975 121.432 120.500 -0.073 0.000 2.081 374 R HA -0.200 4.228 4.340 0.148 0.000 0.235 374 R C 1.687 177.966 176.300 -0.035 0.000 1.131 374 R CA 1.999 58.069 56.100 -0.049 0.000 0.960 374 R CB -0.181 30.098 30.300 -0.034 0.000 0.856 374 R HN 0.311 nan 8.270 nan 0.000 0.436 375 D N -0.689 119.704 120.400 -0.011 0.000 2.149 375 D HA -0.140 4.589 4.640 0.148 0.000 0.201 375 D C 1.097 177.229 176.300 -0.280 0.000 0.972 375 D CA 1.325 55.261 54.000 -0.108 0.000 0.835 375 D CB -0.090 40.671 40.800 -0.064 0.000 0.966 375 D HN 0.355 nan 8.370 nan 0.000 0.476 376 Y N 0.179 120.440 120.300 -0.066 0.000 2.467 376 Y HA 0.409 5.046 4.550 0.145 0.000 0.250 376 Y C 2.033 177.848 175.900 -0.141 0.000 1.155 376 Y CA -0.183 57.878 58.100 -0.065 0.000 1.249 376 Y CB -0.073 38.363 38.460 -0.041 0.000 1.146 376 Y HN -0.130 nan 8.280 nan 0.000 0.524 377 A N 0.356 123.076 122.820 -0.166 0.000 1.903 377 A HA -0.227 4.182 4.320 0.148 0.000 0.219 377 A C 1.059 178.220 177.584 -0.705 0.000 1.191 377 A CA 2.022 53.728 52.037 -0.552 0.000 0.638 377 A CB -0.919 17.528 19.000 -0.922 0.000 0.823 377 A HN 0.394 nan 8.150 nan 0.000 0.451 378 F N -1.252 118.718 119.950 0.034 0.000 2.791 378 F HA 0.306 4.920 4.527 0.145 0.000 0.308 378 F C 1.532 177.342 175.800 0.017 0.000 1.138 378 F CA -0.640 57.373 58.000 0.021 0.000 1.294 378 F CB 0.480 39.473 39.000 -0.013 0.000 0.975 378 F HN -0.053 nan 8.300 nan 0.000 0.512 379 K N 0.867 121.330 120.400 0.106 0.000 2.025 379 K HA 0.055 4.464 4.320 0.148 0.000 0.207 379 K C 2.063 178.728 176.600 0.108 0.000 1.049 379 K CA 1.311 57.647 56.287 0.082 0.000 0.933 379 K CB -0.470 32.076 32.500 0.077 0.000 0.714 379 K HN 0.284 nan 8.250 nan 0.000 0.438 380 A N 0.069 122.963 122.820 0.123 0.000 2.195 380 A HA 0.091 4.500 4.320 0.148 0.000 0.210 380 A C 0.707 178.386 177.584 0.158 0.000 1.165 380 A CA 0.315 52.428 52.037 0.127 0.000 0.806 380 A CB 0.224 19.296 19.000 0.120 0.000 0.847 380 A HN 0.198 nan 8.150 nan 0.000 0.482 381 S N -1.407 114.411 115.700 0.196 0.000 2.556 381 S HA 0.447 5.005 4.470 0.148 0.000 0.280 381 S C -2.853 171.918 174.600 0.284 0.000 1.141 381 S CA -0.424 57.928 58.200 0.254 0.000 0.883 381 S CB 1.702 65.095 63.200 0.322 0.000 1.103 381 S HN -0.041 nan 8.310 nan 0.000 0.453 382 P HA 0.164 nan 4.420 nan 0.000 0.251 382 P C -0.230 176.898 177.300 -0.285 0.000 1.223 382 P CA 0.102 63.113 63.100 -0.148 0.000 0.796 382 P CB -0.106 31.372 31.700 -0.370 0.000 1.068 383 Y N 2.887 123.309 120.300 0.204 0.000 2.336 383 Y HA 0.211 4.852 4.550 0.152 0.000 0.331 383 Y C -1.352 174.769 175.900 0.369 0.000 1.211 383 Y CA -2.611 55.584 58.100 0.160 0.000 1.346 383 Y CB -0.642 37.909 38.460 0.153 0.000 1.271 383 Y HN -0.048 nan 8.280 nan 0.000 0.538 384 P HA -0.047 nan 4.420 nan 0.000 0.265 384 P C -0.594 176.974 177.300 0.446 0.000 1.187 384 P CA 0.220 63.567 63.100 0.411 0.000 0.766 384 P CB 0.993 32.811 31.700 0.198 0.000 0.820 385 V N 3.928 124.029 119.914 0.311 0.000 2.547 385 V HA 0.532 4.741 4.120 0.148 0.000 0.299 385 V C -0.384 175.796 176.094 0.144 0.000 1.040 385 V CA -0.990 61.397 62.300 0.145 0.000 0.913 385 V CB 1.085 32.877 31.823 -0.052 0.000 0.992 385 V HN 0.315 nan 8.190 nan 0.000 0.449 386 I N 6.081 126.725 120.570 0.124 0.000 2.377 386 I HA 0.403 4.662 4.170 0.148 0.000 0.293 386 I C -0.453 175.713 176.117 0.083 0.000 0.987 386 I CA -0.571 60.804 61.300 0.124 0.000 1.185 386 I CB 1.757 39.844 38.000 0.145 0.000 1.341 386 I HN 0.474 nan 8.210 nan 0.000 0.455 387 L N 6.077 127.349 121.223 0.082 0.000 2.283 387 L HA 0.310 4.738 4.340 0.148 0.000 0.281 387 L C 0.036 176.959 176.870 0.087 0.000 1.033 387 L CA -0.479 54.404 54.840 0.072 0.000 0.848 387 L CB 1.123 43.212 42.059 0.050 0.000 1.226 387 L HN 0.630 nan 8.230 nan 0.000 0.429 388 S N 4.567 120.321 115.700 0.090 0.000 2.422 388 S HA 0.499 5.057 4.470 0.148 0.000 0.283 388 S C -0.221 174.431 174.600 0.086 0.000 1.163 388 S CA -0.703 57.549 58.200 0.086 0.000 1.054 388 S CB 0.354 63.605 63.200 0.085 0.000 0.967 388 S HN 0.407 nan 8.310 nan 0.000 0.499 389 L N 2.967 124.231 121.223 0.067 0.000 2.275 389 L HA 0.456 4.885 4.340 0.148 0.000 0.288 389 L C 0.602 177.462 176.870 -0.018 0.000 1.046 389 L CA -0.294 54.579 54.840 0.055 0.000 0.805 389 L CB 0.972 43.062 42.059 0.051 0.000 1.193 389 L HN 0.721 nan 8.230 nan 0.000 0.426 390 E N 4.473 124.648 120.200 -0.042 0.000 2.267 390 E HA 0.112 4.551 4.350 0.148 0.000 0.241 390 E C -0.638 175.751 176.600 -0.352 0.000 0.950 390 E CA -0.338 55.966 56.400 -0.161 0.000 0.776 390 E CB 0.625 30.295 29.700 -0.050 0.000 1.207 390 E HN 0.582 nan 8.360 nan 0.000 0.436 391 N N 3.115 121.570 118.700 -0.409 0.000 2.442 391 N HA 0.015 4.843 4.740 0.148 0.000 0.265 391 N C -0.055 175.012 175.510 -0.737 0.000 1.138 391 N CA -0.004 52.771 53.050 -0.459 0.000 0.956 391 N CB 0.482 38.793 38.487 -0.293 0.000 1.067 391 N HN 0.622 nan 8.380 nan 0.000 0.474 392 H N 1.660 120.396 119.070 -0.556 0.000 3.078 392 H HA 0.137 4.781 4.556 0.147 0.000 0.263 392 H C 0.257 175.374 175.328 -0.351 0.000 1.177 392 H CA -0.354 55.312 56.048 -0.636 0.000 1.128 392 H CB 0.208 29.094 29.762 -1.461 0.000 1.623 392 H HN 0.436 nan 8.280 nan 0.000 0.592 393 C N 2.695 121.890 119.300 -0.173 0.000 2.656 393 C HA 0.226 4.775 4.460 0.148 0.000 0.391 393 C C 1.563 176.507 174.990 -0.077 0.000 1.300 393 C CA -0.269 58.693 59.018 -0.092 0.000 2.302 393 C CB 0.734 28.397 27.740 -0.129 0.000 2.655 393 C HN 0.570 nan 8.230 nan 0.000 0.656 394 S N 1.492 117.169 115.700 -0.040 0.000 2.634 394 S HA 0.272 4.830 4.470 0.148 0.000 0.261 394 S C 0.905 175.471 174.600 -0.055 0.000 1.271 394 S CA -0.579 57.601 58.200 -0.034 0.000 0.985 394 S CB 0.221 63.415 63.200 -0.011 0.000 0.968 394 S HN 0.611 nan 8.310 nan 0.000 0.568 395 L N -0.051 121.143 121.223 -0.049 0.000 2.191 395 L HA -0.089 4.340 4.340 0.148 0.000 0.212 395 L C 2.836 179.672 176.870 -0.057 0.000 1.103 395 L CA 1.592 56.399 54.840 -0.056 0.000 0.769 395 L CB -0.571 41.461 42.059 -0.045 0.000 0.908 395 L HN 0.765 nan 8.230 nan 0.000 0.438 396 E N 0.256 120.428 120.200 -0.046 0.000 2.076 396 E HA -0.181 4.258 4.350 0.148 0.000 0.190 396 E C 2.141 178.705 176.600 -0.059 0.000 0.979 396 E CA 1.271 57.643 56.400 -0.046 0.000 0.807 396 E CB 0.011 29.692 29.700 -0.031 0.000 0.761 396 E HN 0.381 nan 8.360 nan 0.000 0.454 397 Q N -0.309 119.456 119.800 -0.059 0.000 2.297 397 Q HA -0.080 4.349 4.340 0.148 0.000 0.204 397 Q C 2.088 178.010 176.000 -0.130 0.000 0.962 397 Q CA 0.810 56.569 55.803 -0.074 0.000 0.879 397 Q CB 0.070 28.780 28.738 -0.047 0.000 0.947 397 Q HN 0.440 nan 8.270 nan 0.000 0.462 398 Q N 0.099 119.822 119.800 -0.129 0.000 2.119 398 Q HA -0.092 4.337 4.340 0.148 0.000 0.201 398 Q C 1.932 177.848 176.000 -0.140 0.000 0.972 398 Q CA 0.835 56.543 55.803 -0.159 0.000 0.847 398 Q CB 0.091 28.752 28.738 -0.128 0.000 0.903 398 Q HN 0.274 nan 8.270 nan 0.000 0.433 399 R N -0.144 120.290 120.500 -0.109 0.000 2.115 399 R HA -0.076 4.352 4.340 0.148 0.000 0.230 399 R C 2.260 178.487 176.300 -0.121 0.000 1.111 399 R CA 1.099 57.141 56.100 -0.097 0.000 0.976 399 R CB -0.291 29.962 30.300 -0.078 0.000 0.870 399 R HN 0.107 nan 8.270 nan 0.000 0.445 400 V N 1.542 121.373 119.914 -0.139 0.000 2.295 400 V HA -0.264 3.945 4.120 0.148 0.000 0.246 400 V C 2.409 178.386 176.094 -0.195 0.000 1.049 400 V CA 1.740 63.924 62.300 -0.193 0.000 1.024 400 V CB -0.407 31.341 31.823 -0.124 0.000 0.648 400 V HN 0.285 nan 8.190 nan 0.000 0.447 401 M N -0.051 119.432 119.600 -0.195 0.000 2.073 401 M HA -0.229 4.339 4.480 0.148 0.000 0.258 401 M C 2.428 178.726 176.300 -0.002 0.000 1.070 401 M CA 2.421 57.535 55.300 -0.311 0.000 1.103 401 M CB -0.658 31.575 32.600 -0.612 0.000 1.321 401 M HN 0.415 nan 8.290 nan 0.000 0.405 402 A N 0.291 123.077 122.820 -0.056 0.000 1.908 402 A HA -0.171 4.237 4.320 0.148 0.000 0.218 402 A C 2.122 179.718 177.584 0.021 0.000 1.181 402 A CA 1.494 53.531 52.037 -0.001 0.000 0.627 402 A CB -0.557 18.421 19.000 -0.037 0.000 0.818 402 A HN 0.375 nan 8.150 nan 0.000 0.445 403 R N -0.734 119.741 120.500 -0.042 0.000 2.092 403 R HA -0.083 4.345 4.340 0.148 0.000 0.231 403 R C 1.925 178.228 176.300 0.005 0.000 1.119 403 R CA 1.458 57.521 56.100 -0.062 0.000 0.970 403 R CB -1.010 29.196 30.300 -0.156 0.000 0.864 403 R HN 0.678 nan 8.270 nan 0.000 0.440 404 H N 0.836 119.969 119.070 0.105 0.000 2.357 404 H HA 0.052 4.697 4.556 0.148 0.000 0.301 404 H C 2.294 177.695 175.328 0.122 0.000 1.082 404 H CA 0.866 56.997 56.048 0.138 0.000 1.342 404 H CB -0.193 29.733 29.762 0.274 0.000 1.389 404 H HN 0.073 nan 8.280 nan 0.000 0.511 405 L N 0.269 121.673 121.223 0.303 0.000 1.989 405 L HA -0.206 4.222 4.340 0.148 0.000 0.211 405 L C 2.802 179.736 176.870 0.107 0.000 1.071 405 L CA 1.417 56.370 54.840 0.187 0.000 0.749 405 L CB -0.243 41.931 42.059 0.191 0.000 0.890 405 L HN 0.147 nan 8.230 nan 0.000 0.431 406 R N -0.707 119.846 120.500 0.088 0.000 2.115 406 R HA -0.081 4.348 4.340 0.148 0.000 0.230 406 R C 2.280 178.612 176.300 0.053 0.000 1.111 406 R CA 1.156 57.290 56.100 0.055 0.000 0.976 406 R CB -0.314 30.006 30.300 0.034 0.000 0.870 406 R HN 0.369 nan 8.270 nan 0.000 0.445 407 A N 0.618 123.480 122.820 0.070 0.000 1.935 407 A HA 0.007 4.416 4.320 0.148 0.000 0.214 407 A C 2.005 179.627 177.584 0.063 0.000 1.178 407 A CA 0.779 52.855 52.037 0.065 0.000 0.640 407 A CB -0.085 18.962 19.000 0.078 0.000 0.825 407 A HN 0.119 nan 8.150 nan 0.000 0.447 408 I N -0.683 119.931 120.570 0.073 0.000 2.429 408 I HA -0.077 4.182 4.170 0.148 0.000 0.247 408 I C 2.163 178.292 176.117 0.020 0.000 1.099 408 I CA 0.693 62.014 61.300 0.035 0.000 1.422 408 I CB -0.235 37.766 38.000 0.003 0.000 1.112 408 I HN 0.208 nan 8.210 nan 0.000 0.430 409 L N 0.443 121.682 121.223 0.027 0.000 2.179 409 L HA 0.096 4.524 4.340 0.148 0.000 0.208 409 L C 1.703 178.600 176.870 0.044 0.000 1.096 409 L CA 0.743 55.603 54.840 0.032 0.000 0.779 409 L CB -1.107 40.975 42.059 0.037 0.000 0.922 409 L HN 0.486 nan 8.230 nan 0.000 0.443 410 G N 0.970 109.795 108.800 0.041 0.000 2.596 410 G HA2 -0.324 3.725 3.960 0.148 0.000 0.295 410 G HA3 -0.324 3.725 3.960 0.148 0.000 0.295 410 G C -1.376 173.546 174.900 0.036 0.000 1.240 410 G CA 0.253 45.374 45.100 0.034 0.000 0.985 410 G HN 0.241 nan 8.290 nan 0.000 0.555 411 P HA -0.007 nan 4.420 nan 0.000 0.222 411 P C 2.115 179.436 177.300 0.035 0.000 1.147 411 P CA 1.684 64.798 63.100 0.023 0.000 0.790 411 P CB -0.073 31.633 31.700 0.009 0.000 0.780 412 I N -0.863 119.743 120.570 0.060 0.000 2.264 412 I HA -0.184 4.075 4.170 0.148 0.000 0.248 412 I C 1.535 177.718 176.117 0.110 0.000 1.111 412 I CA 0.429 61.793 61.300 0.108 0.000 1.382 412 I CB -0.544 37.571 38.000 0.191 0.000 1.060 412 I HN -0.003 nan 8.210 nan 0.000 0.418 413 L N 1.529 122.803 121.223 0.085 0.000 2.455 413 L HA 0.096 4.524 4.340 0.148 0.000 0.272 413 L C -0.173 176.736 176.870 0.064 0.000 1.174 413 L CA 0.147 55.034 54.840 0.079 0.000 0.869 413 L CB 0.719 42.816 42.059 0.062 0.000 1.130 413 L HN 0.023 nan 8.230 nan 0.000 0.474 414 L N 5.756 127.025 121.223 0.076 0.000 2.334 414 L HA 0.248 4.676 4.340 0.148 0.000 0.286 414 L C 0.944 177.836 176.870 0.037 0.000 1.108 414 L CA 0.327 55.208 54.840 0.068 0.000 0.875 414 L CB -0.096 42.029 42.059 0.109 0.000 1.246 414 L HN 0.846 nan 8.230 nan 0.000 0.439 415 D N 2.506 122.918 120.400 0.020 0.000 2.271 415 D HA -0.042 4.687 4.640 0.148 0.000 0.206 415 D C 0.139 176.423 176.300 -0.027 0.000 0.967 415 D CA 0.525 54.524 54.000 -0.002 0.000 0.867 415 D CB 0.406 41.207 40.800 0.002 0.000 0.960 415 D HN 0.507 nan 8.370 nan 0.000 0.509 416 Q N 0.710 120.498 119.800 -0.019 0.000 2.413 416 Q HA 0.384 4.813 4.340 0.148 0.000 0.276 416 Q C -2.520 173.462 176.000 -0.029 0.000 1.099 416 Q CA -1.910 53.872 55.803 -0.036 0.000 0.814 416 Q CB 3.054 31.783 28.738 -0.016 0.000 1.379 416 Q HN 0.079 nan 8.270 nan 0.000 0.436 417 P HA 0.122 nan 4.420 nan 0.000 0.272 417 P C -0.665 176.705 177.300 0.117 0.000 1.240 417 P CA -0.121 62.971 63.100 -0.014 0.000 0.791 417 P CB 0.804 32.462 31.700 -0.071 0.000 0.978 418 L N 1.178 122.554 121.223 0.255 0.000 2.305 418 L HA 0.247 4.675 4.340 0.148 0.000 0.281 418 L C 0.979 177.921 176.870 0.120 0.000 1.085 418 L CA -0.616 54.320 54.840 0.161 0.000 0.813 418 L CB 0.210 42.358 42.059 0.147 0.000 1.157 418 L HN 0.366 nan 8.230 nan 0.000 0.436 419 D N 1.728 122.169 120.400 0.068 0.000 2.443 419 D HA 0.284 5.013 4.640 0.148 0.000 0.239 419 D C 1.060 177.387 176.300 0.045 0.000 1.136 419 D CA 1.482 55.512 54.000 0.050 0.000 0.879 419 D CB 1.254 42.072 40.800 0.030 0.000 1.195 419 D HN 0.723 nan 8.370 nan 0.000 0.443 420 G N 2.017 110.844 108.800 0.044 0.000 2.417 420 G HA2 -0.261 3.787 3.960 0.148 0.000 0.233 420 G HA3 -0.261 3.787 3.960 0.148 0.000 0.233 420 G C 0.305 175.223 174.900 0.030 0.000 1.103 420 G CA 0.216 45.334 45.100 0.028 0.000 0.647 420 G HN 0.663 nan 8.290 nan 0.000 0.512 421 V N 2.772 122.718 119.914 0.053 0.000 2.415 421 V HA 0.504 4.712 4.120 0.148 0.000 0.267 421 V C 1.341 177.520 176.094 0.142 0.000 1.042 421 V CA 1.682 64.009 62.300 0.046 0.000 1.000 421 V CB 0.705 32.561 31.823 0.054 0.000 1.015 421 V HN 1.075 nan 8.190 nan 0.000 0.478 422 T N -0.767 113.833 114.554 0.076 0.000 3.151 422 T HA -0.043 4.395 4.350 0.148 0.000 0.257 422 T C 1.351 176.138 174.700 0.144 0.000 0.872 422 T CA 0.644 62.865 62.100 0.202 0.000 0.873 422 T CB 0.411 69.358 68.868 0.132 0.000 1.272 422 T HN 0.518 nan 8.240 nan 0.000 0.543 423 T N 0.733 115.190 114.554 -0.162 0.000 3.015 423 T HA 0.496 4.934 4.350 0.148 0.000 0.250 423 T C 0.374 174.583 174.700 -0.818 0.000 1.057 423 T CA 0.472 62.420 62.100 -0.255 0.000 1.066 423 T CB 0.072 68.874 68.868 -0.111 0.000 0.959 423 T HN 0.344 nan 8.240 nan 0.000 0.488 424 S N -0.416 114.573 115.700 -1.186 0.000 2.638 424 S HA 0.600 5.158 4.470 0.148 0.000 0.274 424 S C -1.260 172.756 174.600 -0.973 0.000 1.157 424 S CA -0.815 56.665 58.200 -1.200 0.000 0.826 424 S CB 1.391 64.305 63.200 -0.477 0.000 1.139 424 S HN 0.336 nan 8.310 nan 0.000 0.474 425 L N 3.504 124.534 121.223 -0.322 0.000 2.485 425 L HA 0.226 4.655 4.340 0.148 0.000 0.275 425 L C -1.707 175.012 176.870 -0.252 0.000 1.207 425 L CA -1.178 53.629 54.840 -0.056 0.000 0.855 425 L CB 0.177 42.287 42.059 0.084 0.000 1.114 425 L HN 0.431 nan 8.230 nan 0.000 0.485 426 P HA 0.040 nan 4.420 nan 0.000 0.280 426 P C -0.731 176.439 177.300 -0.215 0.000 1.278 426 P CA -0.455 62.466 63.100 -0.297 0.000 0.787 426 P CB 0.557 32.041 31.700 -0.360 0.000 1.163 427 S N -1.895 113.698 115.700 -0.178 0.000 2.690 427 S HA 0.419 4.978 4.470 0.148 0.000 0.291 427 S C -1.984 172.466 174.600 -0.249 0.000 1.138 427 S CA -1.438 56.651 58.200 -0.184 0.000 1.013 427 S CB 0.910 64.037 63.200 -0.122 0.000 1.053 427 S HN 0.152 nan 8.310 nan 0.000 0.539 428 P HA -0.065 nan 4.420 nan 0.000 0.216 428 P C 1.428 178.665 177.300 -0.106 0.000 1.150 428 P CA 0.984 63.791 63.100 -0.488 0.000 0.837 428 P CB 0.080 31.190 31.700 -0.984 0.000 0.786 429 E N -0.157 120.012 120.200 -0.051 0.000 2.085 429 E HA -0.211 4.228 4.350 0.148 0.000 0.194 429 E C 2.009 178.574 176.600 -0.059 0.000 0.994 429 E CA 1.304 57.721 56.400 0.027 0.000 0.801 429 E CB -0.481 29.229 29.700 0.017 0.000 0.743 429 E HN 0.445 nan 8.360 nan 0.000 0.453 430 Q N -0.373 119.379 119.800 -0.081 0.000 2.291 430 Q HA -0.020 4.409 4.340 0.148 0.000 0.205 430 Q C 1.454 177.409 176.000 -0.075 0.000 0.970 430 Q CA 0.588 56.345 55.803 -0.077 0.000 0.876 430 Q CB 0.131 28.820 28.738 -0.081 0.000 0.935 430 Q HN 0.219 nan 8.270 nan 0.000 0.455 431 L N 0.747 121.917 121.223 -0.088 0.000 2.928 431 L HA 0.190 4.619 4.340 0.148 0.000 0.246 431 L C -0.199 176.611 176.870 -0.099 0.000 1.239 431 L CA -0.279 54.526 54.840 -0.058 0.000 1.035 431 L CB 0.279 42.323 42.059 -0.026 0.000 1.360 431 L HN -0.072 nan 8.230 nan 0.000 0.529 432 K N 0.970 121.262 120.400 -0.181 0.000 2.412 432 K HA 0.221 4.629 4.320 0.148 0.000 0.281 432 K C 1.152 177.497 176.600 -0.426 0.000 1.027 432 K CA 0.672 56.762 56.287 -0.329 0.000 0.989 432 K CB 0.684 32.942 32.500 -0.403 0.000 0.935 432 K HN 0.306 nan 8.250 nan 0.000 0.475 433 G N 2.140 110.470 108.800 -0.783 0.000 2.153 433 G HA2 -0.286 3.763 3.960 0.148 0.000 0.252 433 G HA3 -0.286 3.763 3.960 0.148 0.000 0.252 433 G C -0.117 174.364 174.900 -0.699 0.000 0.994 433 G CA 0.486 44.776 45.100 -1.350 0.000 0.698 433 G HN 0.473 nan 8.290 nan 0.000 0.521 434 K N -0.638 119.646 120.400 -0.193 0.000 2.328 434 K HA 0.846 5.255 4.320 0.148 0.000 0.246 434 K C -0.116 176.707 176.600 0.371 0.000 0.955 434 K CA -0.748 55.614 56.287 0.124 0.000 0.817 434 K CB 1.394 33.926 32.500 0.053 0.000 1.208 434 K HN 0.142 nan 8.250 nan 0.000 0.432 435 I N 4.694 125.429 120.570 0.275 0.000 2.436 435 I HA 0.375 4.634 4.170 0.148 0.000 0.289 435 I C -0.891 175.318 176.117 0.154 0.000 1.010 435 I CA -0.945 60.482 61.300 0.212 0.000 1.098 435 I CB 1.130 39.217 38.000 0.144 0.000 1.266 435 I HN 0.359 nan 8.210 nan 0.000 0.434 436 L N 5.447 126.763 121.223 0.155 0.000 2.333 436 L HA 0.722 5.150 4.340 0.148 0.000 0.269 436 L C -0.890 176.052 176.870 0.120 0.000 1.010 436 L CA -0.974 53.952 54.840 0.143 0.000 0.818 436 L CB 1.478 43.654 42.059 0.195 0.000 1.306 436 L HN 0.385 nan 8.230 nan 0.000 0.430 437 L N 1.963 123.244 121.223 0.096 0.000 2.334 437 L HA 0.610 5.038 4.340 0.148 0.000 0.275 437 L C -0.052 176.868 176.870 0.083 0.000 1.036 437 L CA -0.577 54.313 54.840 0.083 0.000 0.807 437 L CB 1.512 43.610 42.059 0.065 0.000 1.231 437 L HN 0.591 nan 8.230 nan 0.000 0.438 438 K N 1.678 122.128 120.400 0.083 0.000 2.345 438 K HA 0.816 5.225 4.320 0.148 0.000 0.255 438 K C -0.650 175.980 176.600 0.050 0.000 0.934 438 K CA -0.199 56.137 56.287 0.082 0.000 0.801 438 K CB 2.031 34.593 32.500 0.103 0.000 1.137 438 K HN 0.855 nan 8.250 nan 0.000 0.424 439 G N 2.500 111.319 108.800 0.031 0.000 2.317 439 G HA2 0.089 4.138 3.960 0.148 0.000 0.293 439 G HA3 0.089 4.138 3.960 0.148 0.000 0.293 439 G C -1.562 173.324 174.900 -0.022 0.000 1.287 439 G CA -0.826 44.270 45.100 -0.006 0.000 0.850 439 G HN 0.353 nan 8.290 nan 0.000 0.515 440 K N 0.579 120.945 120.400 -0.057 0.000 2.382 440 K HA 0.363 4.771 4.320 0.148 0.000 0.275 440 K C 0.012 176.577 176.600 -0.058 0.000 1.009 440 K CA -0.010 56.235 56.287 -0.069 0.000 0.970 440 K CB 1.497 33.936 32.500 -0.101 0.000 0.934 440 K HN 0.618 nan 8.250 nan 0.000 0.479 441 K N 2.233 122.602 120.400 -0.052 0.000 2.318 441 K HA 0.307 4.716 4.320 0.148 0.000 0.249 441 K C -0.355 176.213 176.600 -0.054 0.000 0.942 441 K CA -0.744 55.514 56.287 -0.049 0.000 0.808 441 K CB 1.170 33.648 32.500 -0.037 0.000 1.189 441 K HN 0.431 nan 8.250 nan 0.000 0.428 442 L N 2.838 124.028 121.223 -0.056 0.000 2.700 442 L HA 0.037 4.466 4.340 0.148 0.000 0.272 442 L C 0.491 177.333 176.870 -0.046 0.000 1.176 442 L CA 0.341 55.149 54.840 -0.053 0.000 0.961 442 L CB 0.251 42.279 42.059 -0.052 0.000 1.249 442 L HN 0.815 nan 8.230 nan 0.000 0.487 443 G N 3.021 111.793 108.800 -0.046 0.000 3.428 443 G HA2 0.583 4.632 3.960 0.148 0.000 0.344 443 G HA3 0.583 4.632 3.960 0.148 0.000 0.344 443 G C 0.018 174.896 174.900 -0.037 0.000 1.256 443 G CA 0.301 45.377 45.100 -0.039 0.000 1.209 443 G HN 0.922 nan 8.290 nan 0.000 0.470 488 L N 1.901 123.084 121.223 -0.068 0.000 2.438 488 L HA 0.476 4.904 4.340 0.148 0.000 0.270 488 L C -0.709 176.122 176.870 -0.065 0.000 0.972 488 L CA -0.913 53.882 54.840 -0.075 0.000 0.831 488 L CB 1.799 43.811 42.059 -0.079 0.000 1.273 488 L HN -0.032 nan 8.230 nan 0.000 0.405 489 V N 3.566 123.440 119.914 -0.067 0.000 2.649 489 V HA 0.501 4.710 4.120 0.148 0.000 0.292 489 V C -1.951 174.110 176.094 -0.056 0.000 1.055 489 V CA -1.173 61.092 62.300 -0.059 0.000 1.023 489 V CB 0.805 32.592 31.823 -0.060 0.000 0.992 489 V HN 0.757 nan 8.190 nan 0.000 0.480 490 P HA -0.156 nan 4.420 nan 0.000 0.217 490 P C 1.373 178.645 177.300 -0.047 0.000 1.151 490 P CA 1.717 64.789 63.100 -0.047 0.000 0.849 490 P CB 0.229 31.904 31.700 -0.041 0.000 0.787 491 E N -0.809 119.363 120.200 -0.046 0.000 2.070 491 E HA -0.178 4.260 4.350 0.148 0.000 0.197 491 E C 2.038 178.613 176.600 -0.042 0.000 1.004 491 E CA 1.133 57.507 56.400 -0.043 0.000 0.805 491 E CB -1.068 28.604 29.700 -0.047 0.000 0.744 491 E HN 0.225 nan 8.360 nan 0.000 0.451 492 L N -0.112 121.080 121.223 -0.051 0.000 2.049 492 L HA -0.108 4.320 4.340 0.148 0.000 0.203 492 L C 2.515 179.357 176.870 -0.046 0.000 1.074 492 L CA 1.186 55.997 54.840 -0.049 0.000 0.749 492 L CB -0.461 41.556 42.059 -0.070 0.000 0.907 492 L HN 0.204 nan 8.230 nan 0.000 0.439 493 S N 0.032 115.699 115.700 -0.055 0.000 2.374 493 S HA -0.248 4.311 4.470 0.148 0.000 0.227 493 S C 1.452 176.017 174.600 -0.058 0.000 1.037 493 S CA 1.971 60.137 58.200 -0.056 0.000 1.024 493 S CB -0.289 62.876 63.200 -0.059 0.000 0.861 493 S HN 0.399 nan 8.310 nan 0.000 0.456 494 D N 0.570 120.936 120.400 -0.056 0.000 2.350 494 D HA 0.024 4.753 4.640 0.148 0.000 0.216 494 D C 1.517 177.781 176.300 -0.061 0.000 0.968 494 D CA 0.775 54.738 54.000 -0.061 0.000 0.894 494 D CB -0.210 40.559 40.800 -0.052 0.000 0.909 494 D HN 0.512 nan 8.370 nan 0.000 0.520 495 M N -0.170 119.403 119.600 -0.045 0.000 2.502 495 M HA 0.062 4.631 4.480 0.148 0.000 0.243 495 M C -0.173 176.105 176.300 -0.037 0.000 1.130 495 M CA 0.131 55.412 55.300 -0.032 0.000 1.055 495 M CB 0.902 33.498 32.600 -0.005 0.000 1.457 495 M HN -0.186 nan 8.290 nan 0.000 0.488 496 I N 1.075 121.615 120.570 -0.051 0.000 2.291 496 I HA 0.148 4.407 4.170 0.148 0.000 0.292 496 I C 0.776 176.829 176.117 -0.107 0.000 1.064 496 I CA 0.185 61.457 61.300 -0.047 0.000 1.269 496 I CB 0.010 37.991 38.000 -0.032 0.000 1.418 496 I HN 0.219 nan 8.210 nan 0.000 0.485 497 I N 4.645 125.123 120.570 -0.154 0.000 3.136 497 I HA -0.059 4.199 4.170 0.148 0.000 0.262 497 I C 1.015 176.855 176.117 -0.463 0.000 1.132 497 I CA 0.744 61.821 61.300 -0.372 0.000 1.450 497 I CB 0.075 37.777 38.000 -0.496 0.000 1.315 497 I HN 0.362 nan 8.210 nan 0.000 0.460 498 Y N -0.368 119.972 120.300 0.067 0.000 2.445 498 Y HA 0.254 4.893 4.550 0.148 0.000 0.247 498 Y C 0.794 176.774 175.900 0.134 0.000 1.129 498 Y CA -0.826 57.346 58.100 0.120 0.000 1.251 498 Y CB 0.363 38.920 38.460 0.161 0.000 1.176 498 Y HN 0.097 nan 8.280 nan 0.000 0.522 499 C N 1.264 120.686 119.300 0.203 0.000 2.987 499 C HA 0.282 4.831 4.460 0.148 0.000 0.262 499 C C 0.414 175.475 174.990 0.118 0.000 1.531 499 C CA -1.421 57.703 59.018 0.176 0.000 1.571 499 C CB -1.489 26.355 27.740 0.175 0.000 2.381 499 C HN 0.188 nan 8.230 nan 0.000 0.519 500 K N 1.662 122.132 120.400 0.116 0.000 2.402 500 K HA 0.167 4.575 4.320 0.148 0.000 0.285 500 K C 0.375 177.017 176.600 0.070 0.000 1.054 500 K CA 0.390 56.725 56.287 0.081 0.000 1.001 500 K CB 0.408 32.977 32.500 0.115 0.000 0.946 500 K HN 0.453 nan 8.250 nan 0.000 0.473 501 S N 3.829 119.554 115.700 0.042 0.000 2.510 501 S HA 0.265 4.824 4.470 0.148 0.000 0.279 501 S C -0.456 174.146 174.600 0.004 0.000 1.284 501 S CA -0.619 57.603 58.200 0.038 0.000 1.059 501 S CB 0.108 63.318 63.200 0.016 0.000 0.901 501 S HN 0.465 nan 8.310 nan 0.000 0.491 502 V N 3.458 123.394 119.914 0.037 0.000 3.078 502 V HA 0.647 4.856 4.120 0.148 0.000 0.311 502 V C -0.957 175.205 176.094 0.112 0.000 1.138 502 V CA -1.092 61.213 62.300 0.008 0.000 1.007 502 V CB 1.466 33.309 31.823 0.033 0.000 1.045 502 V HN 0.828 nan 8.190 nan 0.000 0.432 503 H N 1.538 120.605 119.070 -0.004 0.000 2.511 503 H HA 0.487 5.131 4.556 0.147 0.000 0.346 503 H C -0.688 174.641 175.328 0.002 0.000 1.128 503 H CA -1.116 54.922 56.048 -0.016 0.000 1.342 503 H CB 1.208 30.952 29.762 -0.030 0.000 1.470 503 H HN 0.767 nan 8.280 nan 0.000 0.546 504 F N 1.703 121.606 119.950 -0.078 0.000 2.466 504 F HA 0.277 4.895 4.527 0.151 0.000 0.363 504 F C 1.052 176.778 175.800 -0.123 0.000 1.109 504 F CA -0.408 57.505 58.000 -0.145 0.000 1.161 504 F CB 0.472 39.282 39.000 -0.317 0.000 1.117 504 F HN 0.579 nan 8.300 nan 0.000 0.539 505 G N 4.007 112.389 108.800 -0.696 0.000 3.702 505 G HA2 0.455 4.504 3.960 0.148 0.000 0.288 505 G HA3 0.455 4.504 3.960 0.148 0.000 0.288 505 G C 0.419 174.809 174.900 -0.849 0.000 1.193 505 G CA 0.074 44.820 45.100 -0.590 0.000 0.952 505 G HN 1.304 nan 8.290 nan 0.000 0.544 506 G N -0.576 107.171 108.800 -1.755 0.000 2.730 506 G HA2 -0.045 4.003 3.960 0.148 0.000 0.686 506 G HA3 -0.045 4.003 3.960 0.148 0.000 0.686 506 G C -0.235 174.121 174.900 -0.907 0.000 1.343 506 G CA -0.884 43.475 45.100 -1.234 0.000 0.826 506 G HN 0.221 nan 8.290 nan 0.000 0.582 507 F N 0.466 120.348 119.950 -0.112 0.000 2.181 507 F HA 0.690 5.304 4.527 0.146 0.000 0.285 507 F C 1.969 177.795 175.800 0.044 0.000 1.134 507 F CA 0.679 58.716 58.000 0.062 0.000 1.139 507 F CB 1.235 40.307 39.000 0.121 0.000 1.614 507 F HN 1.265 nan 8.300 nan 0.000 0.519 508 S N -3.327 112.570 115.700 0.329 0.000 1.766 508 S HA 0.123 4.682 4.470 0.148 0.000 0.211 508 S C -0.016 174.681 174.600 0.161 0.000 0.790 508 S CA 0.264 58.574 58.200 0.184 0.000 1.562 508 S CB -0.898 62.379 63.200 0.127 0.000 1.003 508 S HN 0.779 nan 8.310 nan 0.000 0.425 509 S N 2.057 117.874 115.700 0.195 0.000 3.918 509 S HA -0.050 4.509 4.470 0.148 0.000 0.653 509 S C -2.809 171.859 174.600 0.114 0.000 1.661 509 S CA 0.164 58.449 58.200 0.142 0.000 1.805 509 S CB -1.521 61.742 63.200 0.105 0.000 0.331 509 S HN 0.438 nan 8.310 nan 0.000 1.611 510 P HA 0.156 nan 4.420 nan 0.000 0.274 510 P C 0.756 178.097 177.300 0.068 0.000 1.370 510 P CA 1.017 64.163 63.100 0.078 0.000 0.760 510 P CB -0.642 31.098 31.700 0.067 0.000 1.308 511 G N 0.184 109.026 108.800 0.070 0.000 3.471 511 G HA2 0.020 4.069 3.960 0.148 0.000 0.254 511 G HA3 0.020 4.069 3.960 0.148 0.000 0.254 511 G C 0.149 175.082 174.900 0.056 0.000 1.199 511 G CA -0.101 45.034 45.100 0.058 0.000 1.683 511 G HN 0.204 nan 8.290 nan 0.000 0.625 512 T N -0.496 114.093 114.554 0.059 0.000 1.821 512 T HA -0.153 4.286 4.350 0.148 0.000 0.600 512 T C 0.148 174.878 174.700 0.051 0.000 0.922 512 T CA 1.553 63.686 62.100 0.056 0.000 3.215 512 T CB -1.101 67.797 68.868 0.050 0.000 1.808 512 T HN 1.436 nan 8.240 nan 0.000 0.359 513 S N 2.521 118.255 115.700 0.056 0.000 2.724 513 S HA 0.504 5.063 4.470 0.148 0.000 0.189 513 S C -0.142 174.488 174.600 0.049 0.000 0.650 513 S CA 0.194 58.421 58.200 0.045 0.000 0.769 513 S CB -0.680 62.542 63.200 0.035 0.000 1.348 513 S HN 2.081 nan 8.310 nan 0.000 0.498 514 G N 2.120 110.948 108.800 0.047 0.000 2.323 514 G HA2 0.378 4.427 3.960 0.148 0.000 0.291 514 G HA3 0.378 4.427 3.960 0.148 0.000 0.291 514 G C -1.194 173.730 174.900 0.041 0.000 1.278 514 G CA -0.515 44.615 45.100 0.051 0.000 0.860 514 G HN 0.657 nan 8.290 nan 0.000 0.504 515 Q N 0.222 120.064 119.800 0.071 0.000 2.269 515 Q HA 0.435 4.863 4.340 0.148 0.000 0.300 515 Q C 0.718 176.698 176.000 -0.033 0.000 1.070 515 Q CA 0.457 56.290 55.803 0.051 0.000 0.957 515 Q CB 0.410 29.277 28.738 0.216 0.000 1.131 515 Q HN 1.029 nan 8.270 nan 0.000 0.377 516 A N 3.655 126.337 122.820 -0.231 0.000 2.313 516 A HA 0.209 4.617 4.320 0.148 0.000 0.261 516 A C 0.422 177.758 177.584 -0.413 0.000 1.090 516 A CA -0.253 51.493 52.037 -0.486 0.000 0.807 516 A CB -0.016 18.203 19.000 -1.301 0.000 1.055 516 A HN 0.938 nan 8.150 nan 0.000 0.492 517 F N -0.574 119.210 119.950 -0.277 0.000 2.293 517 F HA -0.142 4.472 4.527 0.145 0.000 0.300 517 F C 1.440 177.268 175.800 0.046 0.000 1.086 517 F CA 1.274 59.245 58.000 -0.048 0.000 1.375 517 F CB -1.027 38.009 39.000 0.059 0.000 1.045 517 F HN 0.580 nan 8.300 nan 0.000 0.516 518 Y N 0.183 120.137 120.300 -0.578 0.000 2.529 518 Y HA 0.410 5.048 4.550 0.147 0.000 0.290 518 Y C -0.141 175.717 175.900 -0.070 0.000 1.177 518 Y CA -1.096 56.832 58.100 -0.286 0.000 1.305 518 Y CB -1.271 36.902 38.460 -0.478 0.000 1.047 518 Y HN 0.141 nan 8.280 nan 0.000 0.522 519 E N 1.935 122.021 120.200 -0.190 0.000 2.179 519 E HA 0.436 4.875 4.350 0.148 0.000 0.275 519 E C -1.164 175.490 176.600 0.090 0.000 0.945 519 E CA -0.791 55.590 56.400 -0.033 0.000 0.792 519 E CB 2.080 31.707 29.700 -0.122 0.000 1.125 519 E HN 0.278 nan 8.360 nan 0.000 0.397 520 M N 2.394 122.079 119.600 0.142 0.000 2.326 520 M HA 0.588 5.157 4.480 0.148 0.000 0.306 520 M C -1.610 174.816 176.300 0.209 0.000 1.054 520 M CA -0.487 54.939 55.300 0.209 0.000 0.922 520 M CB 1.518 34.241 32.600 0.205 0.000 1.632 520 M HN 0.658 nan 8.290 nan 0.000 0.436 521 A N 3.009 125.998 122.820 0.282 0.000 2.311 521 A HA 0.880 5.289 4.320 0.148 0.000 0.334 521 A C -0.878 176.760 177.584 0.091 0.000 1.139 521 A CA -0.575 51.560 52.037 0.164 0.000 0.830 521 A CB 1.382 20.504 19.000 0.204 0.000 1.234 521 A HN 0.790 nan 8.150 nan 0.000 0.483 522 S N -0.386 115.231 115.700 -0.138 0.000 2.536 522 S HA 0.836 5.395 4.470 0.148 0.000 0.298 522 S C -1.341 173.022 174.600 -0.395 0.000 1.083 522 S CA -0.167 58.040 58.200 0.011 0.000 0.995 522 S CB 0.800 64.145 63.200 0.241 0.000 1.058 522 S HN 0.447 nan 8.310 nan 0.000 0.488 523 F N 1.016 121.008 119.950 0.071 0.000 2.578 523 F HA 0.490 5.105 4.527 0.146 0.000 0.311 523 F C 0.705 176.073 175.800 -0.720 0.000 1.094 523 F CA -0.898 56.993 58.000 -0.181 0.000 0.923 523 F CB 1.588 40.504 39.000 -0.140 0.000 1.230 523 F HN 0.574 nan 8.300 nan 0.000 0.450 524 S N 0.161 115.500 115.700 -0.602 0.000 2.614 524 S HA 0.155 4.714 4.470 0.148 0.000 0.265 524 S C 1.113 175.373 174.600 -0.566 0.000 1.303 524 S CA -0.125 57.507 58.200 -0.947 0.000 1.000 524 S CB 0.971 63.952 63.200 -0.365 0.000 0.935 524 S HN 0.866 nan 8.310 nan 0.000 0.551 525 E N 1.112 120.929 120.200 -0.639 0.000 2.118 525 E HA -0.220 4.218 4.350 0.148 0.000 0.195 525 E C 1.806 178.238 176.600 -0.281 0.000 0.992 525 E CA 1.635 57.682 56.400 -0.588 0.000 0.804 525 E CB -0.594 28.557 29.700 -0.915 0.000 0.741 525 E HN 0.760 nan 8.360 nan 0.000 0.458 526 S N 1.086 116.675 115.700 -0.184 0.000 2.355 526 S HA -0.189 4.370 4.470 0.148 0.000 0.222 526 S C 2.219 176.793 174.600 -0.043 0.000 1.031 526 S CA 1.007 59.169 58.200 -0.064 0.000 0.993 526 S CB -0.424 62.774 63.200 -0.004 0.000 0.859 526 S HN 0.278 nan 8.310 nan 0.000 0.453 527 R N 1.611 122.083 120.500 -0.047 0.000 2.075 527 R HA 0.024 4.453 4.340 0.148 0.000 0.232 527 R C 2.560 178.872 176.300 0.020 0.000 1.126 527 R CA 1.224 57.328 56.100 0.006 0.000 0.963 527 R CB -0.848 29.476 30.300 0.040 0.000 0.858 527 R HN 0.504 nan 8.270 nan 0.000 0.435 528 A N 1.277 124.105 122.820 0.014 0.000 1.917 528 A HA -0.178 4.230 4.320 0.148 0.000 0.219 528 A C 2.212 179.829 177.584 0.056 0.000 1.182 528 A CA 1.429 53.487 52.037 0.034 0.000 0.633 528 A CB -0.622 18.361 19.000 -0.027 0.000 0.819 528 A HN 0.350 nan 8.150 nan 0.000 0.448 529 L N -1.349 119.873 121.223 -0.002 0.000 2.093 529 L HA -0.157 4.271 4.340 0.148 0.000 0.208 529 L C 2.809 179.694 176.870 0.026 0.000 1.085 529 L CA 1.649 56.494 54.840 0.007 0.000 0.755 529 L CB -0.459 41.594 42.059 -0.010 0.000 0.904 529 L HN 0.453 nan 8.230 nan 0.000 0.435 530 R N 0.630 121.142 120.500 0.019 0.000 2.066 530 R HA -0.141 4.287 4.340 0.148 0.000 0.232 530 R C 2.325 178.646 176.300 0.034 0.000 1.131 530 R CA 1.322 57.435 56.100 0.021 0.000 0.955 530 R CB -0.202 30.107 30.300 0.014 0.000 0.851 530 R HN 0.315 nan 8.270 nan 0.000 0.432 531 L N 0.784 122.023 121.223 0.028 0.000 2.131 531 L HA -0.183 4.245 4.340 0.148 0.000 0.210 531 L C 2.369 179.328 176.870 0.148 0.000 1.092 531 L CA 0.991 55.848 54.840 0.028 0.000 0.759 531 L CB -0.301 41.604 42.059 -0.257 0.000 0.903 531 L HN 0.298 nan 8.230 nan 0.000 0.435 532 L N -0.821 120.516 121.223 0.191 0.000 2.109 532 L HA -0.185 4.244 4.340 0.148 0.000 0.207 532 L C 2.550 179.447 176.870 0.045 0.000 1.086 532 L CA 0.773 55.701 54.840 0.146 0.000 0.760 532 L CB -0.279 41.821 42.059 0.068 0.000 0.910 532 L HN 0.253 nan 8.230 nan 0.000 0.437 533 Q N 0.098 119.918 119.800 0.033 0.000 2.245 533 Q HA -0.121 4.308 4.340 0.148 0.000 0.201 533 Q C 1.811 177.817 176.000 0.011 0.000 0.955 533 Q CA 1.288 57.096 55.803 0.008 0.000 0.870 533 Q CB 0.265 29.008 28.738 0.007 0.000 0.945 533 Q HN 0.469 nan 8.270 nan 0.000 0.461 534 E N -1.422 118.798 120.200 0.033 0.000 2.079 534 E HA 0.066 4.505 4.350 0.148 0.000 0.191 534 E C 1.730 178.357 176.600 0.045 0.000 0.961 534 E CA 0.941 57.364 56.400 0.039 0.000 0.823 534 E CB 0.237 29.970 29.700 0.055 0.000 0.789 534 E HN 0.138 nan 8.360 nan 0.000 0.459 535 S N -0.232 115.511 115.700 0.071 0.000 2.478 535 S HA 0.119 4.678 4.470 0.148 0.000 0.222 535 S C 1.298 175.868 174.600 -0.050 0.000 1.008 535 S CA 0.440 58.662 58.200 0.037 0.000 0.928 535 S CB 0.287 63.538 63.200 0.085 0.000 0.781 535 S HN 0.498 nan 8.310 nan 0.000 0.518 536 G N 3.761 112.540 108.800 -0.035 0.000 2.672 536 G HA2 -0.485 3.563 3.960 0.148 0.000 0.332 536 G HA3 -0.485 3.563 3.960 0.148 0.000 0.332 536 G C 0.827 175.658 174.900 -0.115 0.000 1.213 536 G CA 0.835 45.884 45.100 -0.086 0.000 0.980 536 G HN 0.594 nan 8.290 nan 0.000 0.548 537 N N 2.977 121.596 118.700 -0.134 0.000 2.520 537 N HA 0.031 4.860 4.740 0.148 0.000 0.185 537 N C 2.069 177.520 175.510 -0.099 0.000 1.068 537 N CA 2.008 54.994 53.050 -0.107 0.000 0.911 537 N CB -0.581 37.850 38.487 -0.093 0.000 0.961 537 N HN 0.893 nan 8.380 nan 0.000 0.446 538 G N 0.434 109.137 108.800 -0.162 0.000 2.402 538 G HA2 -0.201 3.847 3.960 0.148 0.000 0.216 538 G HA3 -0.201 3.847 3.960 0.148 0.000 0.216 538 G C 1.089 175.692 174.900 -0.495 0.000 1.162 538 G CA 0.128 45.073 45.100 -0.257 0.000 0.777 538 G HN 0.236 nan 8.290 nan 0.000 0.539 539 F N 1.544 120.988 119.950 -0.844 0.000 2.113 539 F HA -0.028 4.592 4.527 0.155 0.000 0.297 539 F C 2.797 178.436 175.800 -0.268 0.000 1.103 539 F CA 0.527 58.031 58.000 -0.828 0.000 1.248 539 F CB -0.693 37.986 39.000 -0.534 0.000 0.999 539 F HN 0.015 nan 8.300 nan 0.000 0.475 540 V N 0.925 120.826 119.914 -0.021 0.000 2.282 540 V HA -0.336 3.873 4.120 0.148 0.000 0.249 540 V C 2.580 178.689 176.094 0.025 0.000 1.057 540 V CA 2.252 64.539 62.300 -0.022 0.000 1.032 540 V CB -0.700 31.142 31.823 0.032 0.000 0.645 540 V HN 0.254 nan 8.190 nan 0.000 0.447 541 R N -1.076 119.444 120.500 0.033 0.000 2.081 541 R HA -0.169 4.260 4.340 0.148 0.000 0.235 541 R C 2.424 178.790 176.300 0.109 0.000 1.131 541 R CA 1.517 57.650 56.100 0.056 0.000 0.960 541 R CB -0.622 29.709 30.300 0.051 0.000 0.856 541 R HN 0.654 nan 8.270 nan 0.000 0.436 542 H N 1.159 120.285 119.070 0.093 0.000 2.352 542 H HA -0.073 4.570 4.556 0.146 0.000 0.299 542 H C 0.942 176.417 175.328 0.245 0.000 1.097 542 H CA 1.393 57.582 56.048 0.235 0.000 1.311 542 H CB 0.142 30.145 29.762 0.401 0.000 1.377 542 H HN 0.112 nan 8.280 nan 0.000 0.504 543 N N 0.617 119.444 118.700 0.211 0.000 2.521 543 N HA -0.051 4.778 4.740 0.148 0.000 0.188 543 N C 1.788 177.339 175.510 0.069 0.000 1.146 543 N CA 0.228 53.359 53.050 0.135 0.000 0.893 543 N CB 0.295 38.832 38.487 0.083 0.000 0.975 543 N HN 0.223 nan 8.380 nan 0.000 0.451 544 V N 0.175 120.114 119.914 0.043 0.000 2.446 544 V HA -0.097 4.112 4.120 0.148 0.000 0.244 544 V C 2.071 178.270 176.094 0.175 0.000 1.039 544 V CA 1.845 64.161 62.300 0.027 0.000 1.045 544 V CB -0.243 31.567 31.823 -0.023 0.000 0.681 544 V HN 0.378 nan 8.190 nan 0.000 0.459 545 S N -2.657 113.109 115.700 0.110 0.000 2.497 545 S HA 0.107 4.666 4.470 0.148 0.000 0.218 545 S C 0.651 175.320 174.600 0.115 0.000 1.023 545 S CA -0.290 57.982 58.200 0.120 0.000 0.913 545 S CB -0.100 63.155 63.200 0.091 0.000 0.800 545 S HN 0.432 nan 8.310 nan 0.000 0.505 546 C N 1.881 121.202 119.300 0.036 0.000 2.493 546 C HA 0.651 5.200 4.460 0.148 0.000 0.326 546 C C 0.104 175.191 174.990 0.162 0.000 1.200 546 C CA -1.187 57.873 59.018 0.070 0.000 1.739 546 C CB 0.931 28.626 27.740 -0.074 0.000 2.300 546 C HN 0.520 nan 8.230 nan 0.000 0.500 547 L N 2.272 123.630 121.223 0.225 0.000 2.371 547 L HA 0.411 4.840 4.340 0.148 0.000 0.272 547 L C 0.327 177.398 176.870 0.335 0.000 1.124 547 L CA 0.600 55.598 54.840 0.263 0.000 0.816 547 L CB 0.885 43.097 42.059 0.256 0.000 1.129 547 L HN 0.684 nan 8.230 nan 0.000 0.448 548 S N 2.303 118.216 115.700 0.355 0.000 2.532 548 S HA 0.515 5.074 4.470 0.148 0.000 0.299 548 S C -0.681 174.157 174.600 0.397 0.000 1.105 548 S CA -0.691 57.790 58.200 0.468 0.000 1.018 548 S CB 1.946 65.451 63.200 0.509 0.000 1.021 548 S HN 0.504 nan 8.310 nan 0.000 0.483 549 R N 2.986 123.745 120.500 0.433 0.000 2.474 549 R HA 0.620 5.049 4.340 0.148 0.000 0.295 549 R C -1.078 175.466 176.300 0.408 0.000 0.980 549 R CA -0.505 55.815 56.100 0.367 0.000 0.934 549 R CB 0.450 30.939 30.300 0.315 0.000 1.101 549 R HN 0.467 nan 8.270 nan 0.000 0.469 550 I N 4.684 125.437 120.570 0.306 0.000 2.646 550 I HA 0.414 4.672 4.170 0.148 0.000 0.299 550 I C -0.747 175.471 176.117 0.169 0.000 1.036 550 I CA -0.927 60.464 61.300 0.152 0.000 1.074 550 I CB 1.364 39.437 38.000 0.121 0.000 1.258 550 I HN 0.716 nan 8.210 nan 0.000 0.430 551 Y N 2.699 122.988 120.300 -0.018 0.000 2.588 551 Y HA 0.752 5.389 4.550 0.145 0.000 0.343 551 Y C -3.137 172.545 175.900 -0.364 0.000 1.065 551 Y CA -3.243 54.777 58.100 -0.134 0.000 1.038 551 Y CB 0.596 39.005 38.460 -0.085 0.000 1.297 551 Y HN 0.267 nan 8.280 nan 0.000 0.467 552 P HA 0.163 nan 4.420 nan 0.000 0.268 552 P C -0.444 176.663 177.300 -0.322 0.000 1.208 552 P CA 0.336 63.202 63.100 -0.390 0.000 0.777 552 P CB 0.532 32.020 31.700 -0.353 0.000 0.875 553 A N 2.686 125.231 122.820 -0.458 0.000 2.483 553 A HA 0.341 4.750 4.320 0.148 0.000 0.238 553 A C 1.950 179.367 177.584 -0.279 0.000 1.070 553 A CA 0.457 52.288 52.037 -0.343 0.000 0.770 553 A CB -0.697 18.045 19.000 -0.429 0.000 1.008 553 A HN 0.706 nan 8.150 nan 0.000 0.497 554 G N 1.342 110.132 108.800 -0.016 0.000 2.450 554 G HA2 -0.249 3.800 3.960 0.148 0.000 0.220 554 G HA3 -0.249 3.800 3.960 0.148 0.000 0.220 554 G C 1.263 176.216 174.900 0.089 0.000 1.130 554 G CA 1.165 46.308 45.100 0.071 0.000 0.760 554 G HN 1.029 nan 8.290 nan 0.000 0.557 555 W N 0.947 122.278 121.300 0.052 0.000 2.525 555 W HA 0.128 4.879 4.660 0.152 0.000 0.259 555 W C 0.650 177.197 176.519 0.048 0.000 1.253 555 W CA -0.038 57.333 57.345 0.043 0.000 1.262 555 W CB -0.377 29.098 29.460 0.025 0.000 1.122 555 W HN 0.078 nan 8.180 nan 0.000 0.607 556 R N 2.626 122.868 120.500 -0.430 0.000 4.860 556 R HA 0.008 4.437 4.340 0.148 0.000 0.191 556 R C 1.651 177.892 176.300 -0.097 0.000 1.936 556 R CA 0.837 56.667 56.100 -0.450 0.000 1.609 556 R CB -0.497 29.361 30.300 -0.735 0.000 1.392 556 R HN 0.161 nan 8.270 nan 0.000 0.844 557 T N -2.820 111.768 114.554 0.057 0.000 3.072 557 T HA -0.096 4.342 4.350 0.148 0.000 0.266 557 T C 1.110 175.851 174.700 0.068 0.000 1.127 557 T CA 0.777 62.929 62.100 0.087 0.000 1.107 557 T CB -0.004 68.937 68.868 0.122 0.000 0.910 557 T HN 0.340 nan 8.240 nan 0.000 0.513 558 D N 0.552 120.986 120.400 0.056 0.000 2.340 558 D HA 0.112 4.841 4.640 0.148 0.000 0.220 558 D C 0.643 176.946 176.300 0.004 0.000 1.039 558 D CA 0.063 54.089 54.000 0.044 0.000 0.866 558 D CB -0.575 40.265 40.800 0.067 0.000 0.913 558 D HN 0.301 nan 8.370 nan 0.000 0.523 559 S N -0.908 114.781 115.700 -0.018 0.000 3.561 559 S HA -0.200 4.359 4.470 0.148 0.000 0.318 559 S C 0.411 174.974 174.600 -0.063 0.000 1.181 559 S CA 0.613 58.790 58.200 -0.038 0.000 0.916 559 S CB -2.275 60.902 63.200 -0.037 0.000 0.966 559 S HN 0.776 nan 8.310 nan 0.000 0.550 560 S N 1.192 116.843 115.700 -0.083 0.000 2.589 560 S HA 0.558 5.116 4.470 0.148 0.000 0.265 560 S C 0.002 174.531 174.600 -0.118 0.000 1.342 560 S CA -0.586 57.563 58.200 -0.084 0.000 1.005 560 S CB 0.653 63.821 63.200 -0.055 0.000 0.909 560 S HN 0.378 nan 8.310 nan 0.000 0.555 561 N N 0.434 119.071 118.700 -0.106 0.000 2.404 561 N HA 0.496 5.325 4.740 0.148 0.000 0.297 561 N C -1.051 174.410 175.510 -0.081 0.000 1.163 561 N CA -0.533 52.431 53.050 -0.143 0.000 0.864 561 N CB 1.385 39.728 38.487 -0.240 0.000 1.247 561 N HN 0.811 nan 8.380 nan 0.000 0.510 562 Y N -1.681 118.520 120.300 -0.166 0.000 2.534 562 Y HA 0.569 5.220 4.550 0.168 0.000 0.329 562 Y C 0.666 176.489 175.900 -0.129 0.000 1.154 562 Y CA -1.308 56.717 58.100 -0.126 0.000 1.192 562 Y CB 0.334 38.710 38.460 -0.141 0.000 1.275 562 Y HN 0.317 nan 8.280 nan 0.000 0.491 563 S N 3.230 118.904 115.700 -0.043 0.000 2.498 563 S HA 0.162 4.721 4.470 0.148 0.000 0.281 563 S C -1.385 173.067 174.600 -0.246 0.000 1.265 563 S CA -1.156 56.959 58.200 -0.143 0.000 1.071 563 S CB 0.286 63.468 63.200 -0.030 0.000 0.894 563 S HN 0.706 nan 8.310 nan 0.000 0.491 564 P HA -0.011 nan 4.420 nan 0.000 0.227 564 P C 1.528 178.274 177.300 -0.923 0.000 1.161 564 P CA 0.439 63.071 63.100 -0.779 0.000 0.788 564 P CB -0.050 31.070 31.700 -0.968 0.000 0.822 565 V N 1.577 121.173 119.914 -0.530 0.000 2.231 565 V HA -0.242 3.967 4.120 0.148 0.000 0.248 565 V C 2.744 178.847 176.094 0.015 0.000 1.054 565 V CA 2.517 64.771 62.300 -0.076 0.000 1.015 565 V CB -1.540 30.336 31.823 0.088 0.000 0.638 565 V HN 0.167 nan 8.190 nan 0.000 0.444 566 E N -0.370 119.820 120.200 -0.017 0.000 2.267 566 E HA -0.206 4.233 4.350 0.148 0.000 0.197 566 E C 1.964 178.554 176.600 -0.017 0.000 0.998 566 E CA 1.355 57.761 56.400 0.009 0.000 0.830 566 E CB -0.202 29.503 29.700 0.008 0.000 0.751 566 E HN 0.425 nan 8.360 nan 0.000 0.491 567 M N -1.197 118.362 119.600 -0.067 0.000 2.160 567 M HA -0.069 4.499 4.480 0.148 0.000 0.264 567 M C 1.846 178.150 176.300 0.008 0.000 1.073 567 M CA 0.914 56.164 55.300 -0.084 0.000 1.142 567 M CB -1.344 31.202 32.600 -0.091 0.000 1.358 567 M HN 0.249 nan 8.290 nan 0.000 0.422 568 W N 1.793 123.077 121.300 -0.026 0.000 2.342 568 W HA -0.135 4.555 4.660 0.049 0.000 0.297 568 W C 1.913 178.388 176.519 -0.075 0.000 1.213 568 W CA 0.936 58.246 57.345 -0.058 0.000 1.251 568 W CB -1.779 27.639 29.460 -0.070 0.000 1.136 568 W HN 0.359 nan 8.180 nan 0.000 0.526 569 N N -0.530 118.298 118.700 0.212 0.000 2.443 569 N HA -0.079 4.750 4.740 0.148 0.000 0.184 569 N C 1.776 177.380 175.510 0.157 0.000 1.037 569 N CA 1.498 54.661 53.050 0.188 0.000 0.896 569 N CB -0.796 37.806 38.487 0.191 0.000 0.959 569 N HN 0.142 nan 8.380 nan 0.000 0.442 570 G N -1.431 107.368 108.800 -0.002 0.000 3.434 570 G HA2 0.387 4.435 3.960 0.148 0.000 0.258 570 G HA3 0.387 4.435 3.960 0.148 0.000 0.258 570 G C 1.025 175.783 174.900 -0.237 0.000 1.128 570 G CA 0.194 45.196 45.100 -0.163 0.000 0.792 570 G HN 0.360 nan 8.290 nan 0.000 0.539 571 G N -0.639 108.098 108.800 -0.105 0.000 2.234 571 G HA2 -0.349 3.700 3.960 0.148 0.000 0.260 571 G HA3 -0.349 3.700 3.960 0.148 0.000 0.260 571 G C 0.699 175.565 174.900 -0.057 0.000 0.987 571 G CA 0.236 45.276 45.100 -0.101 0.000 0.625 571 G HN 0.687 nan 8.290 nan 0.000 0.532 572 C N 2.697 121.926 119.300 -0.118 0.000 2.517 572 C HA 0.354 4.902 4.460 0.148 0.000 0.403 572 C C 1.914 177.021 174.990 0.195 0.000 1.467 572 C CA 0.655 59.662 59.018 -0.017 0.000 1.542 572 C CB 0.557 28.239 27.740 -0.096 0.000 2.482 572 C HN 0.666 nan 8.230 nan 0.000 0.610 573 Q N 2.745 122.680 119.800 0.224 0.000 2.396 573 Q HA 0.189 4.618 4.340 0.148 0.000 0.220 573 Q C 0.396 176.594 176.000 0.330 0.000 0.900 573 Q CA 1.020 56.995 55.803 0.287 0.000 0.925 573 Q CB 0.223 29.108 28.738 0.246 0.000 1.065 573 Q HN 0.845 nan 8.270 nan 0.000 0.535 574 I N 2.978 123.724 120.570 0.294 0.000 2.448 574 I HA 0.225 4.483 4.170 0.148 0.000 0.284 574 I C -0.684 175.611 176.117 0.296 0.000 1.135 574 I CA -0.704 60.761 61.300 0.276 0.000 1.207 574 I CB 1.309 39.452 38.000 0.237 0.000 1.548 574 I HN -0.199 nan 8.210 nan 0.000 0.543 575 V N 4.160 124.288 119.914 0.357 0.000 2.356 575 V HA 0.300 4.508 4.120 0.148 0.000 0.258 575 V C 0.966 177.226 176.094 0.277 0.000 1.065 575 V CA -0.409 62.080 62.300 0.316 0.000 0.935 575 V CB 0.807 32.770 31.823 0.234 0.000 1.061 575 V HN 0.677 nan 8.190 nan 0.000 0.484 576 A N 7.538 130.496 122.820 0.230 0.000 2.354 576 A HA 0.721 5.130 4.320 0.148 0.000 0.281 576 A C -0.347 177.259 177.584 0.037 0.000 1.174 576 A CA -0.214 51.906 52.037 0.139 0.000 0.828 576 A CB 0.154 19.282 19.000 0.213 0.000 1.099 576 A HN 0.775 nan 8.150 nan 0.000 0.516 577 L N 2.181 123.338 121.223 -0.109 0.000 2.323 577 L HA 0.382 4.811 4.340 0.148 0.000 0.265 577 L C -0.320 176.564 176.870 0.022 0.000 1.012 577 L CA -1.129 53.585 54.840 -0.210 0.000 0.820 577 L CB 1.748 43.455 42.059 -0.587 0.000 1.334 577 L HN 0.626 nan 8.230 nan 0.000 0.427 578 N N 1.718 120.405 118.700 -0.022 0.000 2.466 578 N HA 0.047 4.875 4.740 0.148 0.000 0.263 578 N C 0.589 176.114 175.510 0.026 0.000 1.178 578 N CA 0.025 53.084 53.050 0.016 0.000 0.983 578 N CB 0.445 38.919 38.487 -0.023 0.000 1.331 578 N HN 0.444 nan 8.380 nan 0.000 0.500 579 F N 1.495 121.313 119.950 -0.219 0.000 2.449 579 F HA -0.146 4.467 4.527 0.145 0.000 0.299 579 F C 2.454 178.158 175.800 -0.160 0.000 1.092 579 F CA 0.921 58.802 58.000 -0.197 0.000 1.446 579 F CB -0.010 38.878 39.000 -0.188 0.000 1.084 579 F HN 0.510 nan 8.300 nan 0.000 0.567 580 Q N -0.635 119.165 119.800 0.000 0.000 2.432 580 Q HA 0.006 4.435 4.340 0.148 0.000 0.205 580 Q C 0.021 175.976 176.000 -0.075 0.000 0.945 580 Q CA 0.688 56.461 55.803 -0.049 0.000 0.924 580 Q CB -0.880 27.817 28.738 -0.069 0.000 1.016 580 Q HN 0.193 nan 8.270 nan 0.000 0.503 581 T N 4.478 118.975 114.554 -0.095 0.000 2.738 581 T HA 0.440 4.878 4.350 0.148 0.000 0.298 581 T C -2.486 172.127 174.700 -0.145 0.000 0.962 581 T CA -1.323 60.712 62.100 -0.109 0.000 0.972 581 T CB 1.447 70.254 68.868 -0.101 0.000 0.928 581 T HN 0.128 nan 8.240 nan 0.000 0.474 582 P HA 0.530 nan 4.420 nan 0.000 0.270 582 P C 0.262 177.451 177.300 -0.184 0.000 1.223 582 P CA 0.251 63.240 63.100 -0.185 0.000 0.785 582 P CB 0.627 32.206 31.700 -0.202 0.000 0.923 583 G N 1.103 109.783 108.800 -0.201 0.000 2.350 583 G HA2 0.101 4.149 3.960 0.148 0.000 0.305 583 G HA3 0.101 4.149 3.960 0.148 0.000 0.305 583 G C -2.811 172.020 174.900 -0.114 0.000 1.479 583 G CA -0.799 44.209 45.100 -0.154 0.000 0.949 583 G HN 0.118 nan 8.290 nan 0.000 0.651 584 P HA -0.016 nan 4.420 nan 0.000 0.221 584 P C 1.412 178.656 177.300 -0.094 0.000 1.145 584 P CA 1.386 64.465 63.100 -0.035 0.000 0.795 584 P CB 0.329 32.037 31.700 0.014 0.000 0.775 585 E N -1.343 118.789 120.200 -0.114 0.000 2.028 585 E HA -0.100 4.339 4.350 0.148 0.000 0.191 585 E C 1.964 178.484 176.600 -0.134 0.000 0.988 585 E CA 1.210 57.516 56.400 -0.157 0.000 0.799 585 E CB -0.740 28.835 29.700 -0.208 0.000 0.755 585 E HN 0.115 nan 8.360 nan 0.000 0.447 586 M N 0.885 120.387 119.600 -0.164 0.000 2.254 586 M HA -0.103 4.465 4.480 0.148 0.000 0.265 586 M C 1.079 177.343 176.300 -0.059 0.000 1.066 586 M CA 1.158 56.352 55.300 -0.176 0.000 1.123 586 M CB -0.613 31.814 32.600 -0.288 0.000 1.388 586 M HN 0.062 nan 8.290 nan 0.000 0.425 587 D N 0.158 120.525 120.400 -0.055 0.000 2.092 587 D HA -0.123 4.606 4.640 0.148 0.000 0.193 587 D C 2.164 178.478 176.300 0.023 0.000 0.994 587 D CA 1.241 55.240 54.000 -0.002 0.000 0.828 587 D CB -0.293 40.520 40.800 0.022 0.000 0.963 587 D HN 0.149 nan 8.370 nan 0.000 0.450 588 V N 0.369 120.265 119.914 -0.029 0.000 2.626 588 V HA -0.235 3.974 4.120 0.148 0.000 0.252 588 V C 2.091 178.282 176.094 0.161 0.000 1.067 588 V CA 1.129 63.415 62.300 -0.023 0.000 1.081 588 V CB -0.571 31.124 31.823 -0.214 0.000 0.686 588 V HN 0.183 nan 8.190 nan 0.000 0.468 589 Y N 0.414 120.754 120.300 0.067 0.000 2.133 589 Y HA -0.158 4.604 4.550 0.354 0.000 0.287 589 Y C 2.211 178.299 175.900 0.313 0.000 1.134 589 Y CA 1.746 60.000 58.100 0.256 0.000 1.133 589 Y CB -0.061 38.414 38.460 0.026 0.000 0.987 589 Y HN 0.122 nan 8.280 nan 0.000 0.502 590 L N -1.032 120.357 121.223 0.276 0.000 2.291 590 L HA -0.072 4.357 4.340 0.148 0.000 0.214 590 L C 2.579 179.527 176.870 0.130 0.000 1.120 590 L CA 0.859 55.826 54.840 0.211 0.000 0.799 590 L CB -1.029 41.083 42.059 0.088 0.000 0.925 590 L HN 0.355 nan 8.230 nan 0.000 0.446 591 G N -0.471 108.389 108.800 0.099 0.000 2.418 591 G HA2 -0.309 3.739 3.960 0.148 0.000 0.217 591 G HA3 -0.309 3.739 3.960 0.148 0.000 0.217 591 G C 1.830 176.752 174.900 0.035 0.000 1.158 591 G CA 0.858 46.013 45.100 0.091 0.000 0.771 591 G HN 0.490 nan 8.290 nan 0.000 0.545 592 C N -0.083 119.146 119.300 -0.118 0.000 2.446 592 C HA 0.154 4.703 4.460 0.148 0.000 0.277 592 C C 2.317 176.955 174.990 -0.587 0.000 1.275 592 C CA 0.521 59.250 59.018 -0.482 0.000 1.727 592 C CB -1.121 26.001 27.740 -1.030 0.000 2.010 592 C HN 0.301 nan 8.230 nan 0.000 0.486 593 F N 0.950 120.833 119.950 -0.113 0.000 2.804 593 F HA 0.156 4.608 4.527 -0.126 0.000 0.303 593 F C 2.365 178.167 175.800 0.003 0.000 1.154 593 F CA 0.372 58.332 58.000 -0.066 0.000 1.401 593 F CB -0.394 38.579 39.000 -0.044 0.000 1.106 593 F HN 0.283 nan 8.300 nan 0.000 0.568 594 Q N -0.154 119.706 119.800 0.099 0.000 2.245 594 Q HA -0.062 4.367 4.340 0.148 0.000 0.201 594 Q C 0.625 176.721 176.000 0.159 0.000 0.955 594 Q CA 0.607 56.430 55.803 0.032 0.000 0.870 594 Q CB -0.312 28.338 28.738 -0.148 0.000 0.945 594 Q HN 0.300 nan 8.270 nan 0.000 0.461 595 D N 1.258 121.806 120.400 0.246 0.000 2.368 595 D HA -0.048 4.681 4.640 0.148 0.000 0.240 595 D C 0.239 176.620 176.300 0.134 0.000 1.169 595 D CA 0.210 54.379 54.000 0.281 0.000 0.906 595 D CB 0.348 41.194 40.800 0.076 0.000 1.187 595 D HN -0.005 nan 8.370 nan 0.000 0.435 596 N N 0.838 119.609 118.700 0.118 0.000 2.725 596 N HA -0.194 4.634 4.740 0.148 0.000 0.251 596 N C 0.632 176.187 175.510 0.075 0.000 1.031 596 N CA 1.770 54.765 53.050 -0.092 0.000 0.720 596 N CB -1.259 37.064 38.487 -0.273 0.000 0.930 596 N HN 0.740 nan 8.380 nan 0.000 0.543 597 G N -1.132 107.790 108.800 0.202 0.000 2.187 597 G HA2 -0.073 3.976 3.960 0.148 0.000 0.261 597 G HA3 -0.073 3.976 3.960 0.148 0.000 0.261 597 G C 1.483 176.473 174.900 0.150 0.000 1.000 597 G CA 1.069 46.277 45.100 0.180 0.000 0.718 597 G HN 1.859 nan 8.290 nan 0.000 0.519 598 G N -1.630 107.257 108.800 0.145 0.000 2.187 598 G HA2 -0.172 3.877 3.960 0.148 0.000 0.261 598 G HA3 -0.172 3.877 3.960 0.148 0.000 0.261 598 G C 1.977 176.984 174.900 0.179 0.000 1.000 598 G CA 1.781 46.971 45.100 0.150 0.000 0.718 598 G HN 2.334 nan 8.290 nan 0.000 0.519 599 C N -1.093 118.323 119.300 0.194 0.000 2.511 599 C HA 0.524 5.073 4.460 0.148 0.000 0.277 599 C C 2.505 177.645 174.990 0.250 0.000 1.451 599 C CA 0.744 59.921 59.018 0.265 0.000 1.735 599 C CB -1.094 26.829 27.740 0.306 0.000 1.704 599 C HN 2.344 nan 8.230 nan 0.000 0.571 600 G N -0.949 107.951 108.800 0.166 0.000 2.199 600 G HA2 -0.252 3.797 3.960 0.148 0.000 0.254 600 G HA3 -0.252 3.797 3.960 0.148 0.000 0.254 600 G C -0.331 174.417 174.900 -0.252 0.000 0.982 600 G CA 0.564 45.623 45.100 -0.069 0.000 0.632 600 G HN 0.673 nan 8.290 nan 0.000 0.529 601 Y N -0.312 120.055 120.300 0.111 0.000 2.326 601 Y HA 0.607 5.261 4.550 0.173 0.000 0.331 601 Y C -0.057 175.907 175.900 0.107 0.000 0.962 601 Y CA -0.905 57.242 58.100 0.079 0.000 1.167 601 Y CB 2.396 40.709 38.460 -0.245 0.000 1.148 601 Y HN 0.086 nan 8.280 nan 0.000 0.463 602 V N 5.435 125.500 119.914 0.252 0.000 2.407 602 V HA 0.241 4.450 4.120 0.148 0.000 0.291 602 V C -0.498 175.561 176.094 -0.059 0.000 1.018 602 V CA -0.932 61.353 62.300 -0.024 0.000 0.842 602 V CB 1.650 33.273 31.823 -0.333 0.000 0.996 602 V HN 0.558 nan 8.190 nan 0.000 0.426 603 L N 6.739 127.865 121.223 -0.161 0.000 2.534 603 L HA 0.201 4.629 4.340 0.148 0.000 0.271 603 L C 0.710 177.342 176.870 -0.398 0.000 1.178 603 L CA 0.683 55.253 54.840 -0.449 0.000 0.907 603 L CB 0.039 41.839 42.059 -0.432 0.000 1.164 603 L HN 0.551 nan 8.230 nan 0.000 0.482 604 K N 5.857 126.001 120.400 -0.427 0.000 2.276 604 K HA 0.187 4.596 4.320 0.148 0.000 0.259 604 K C -2.202 174.123 176.600 -0.459 0.000 1.001 604 K CA -1.404 54.631 56.287 -0.421 0.000 0.927 604 K CB -0.111 32.152 32.500 -0.395 0.000 0.969 604 K HN 0.468 nan 8.250 nan 0.000 0.490 605 P HA -0.080 nan 4.420 nan 0.000 0.266 605 P C -0.049 176.883 177.300 -0.613 0.000 1.195 605 P CA 0.274 63.002 63.100 -0.621 0.000 0.768 605 P CB 0.681 31.743 31.700 -1.064 0.000 0.838 606 A N 3.622 126.247 122.820 -0.325 0.000 1.986 606 A HA -0.227 4.182 4.320 0.148 0.000 0.220 606 A C 1.684 179.173 177.584 -0.157 0.000 1.171 606 A CA 1.888 53.805 52.037 -0.201 0.000 0.640 606 A CB -1.684 17.280 19.000 -0.060 0.000 0.811 606 A HN 0.726 nan 8.150 nan 0.000 0.451 607 F N -1.530 118.358 119.950 -0.104 0.000 2.451 607 F HA 0.119 4.737 4.527 0.151 0.000 0.299 607 F C 1.353 177.051 175.800 -0.171 0.000 1.101 607 F CA 0.738 58.703 58.000 -0.060 0.000 1.436 607 F CB -0.475 38.573 39.000 0.079 0.000 1.074 607 F HN 0.078 nan 8.300 nan 0.000 0.553 608 L N 0.014 120.875 121.223 -0.603 0.000 2.585 608 L HA 0.237 4.666 4.340 0.148 0.000 0.226 608 L C 1.502 178.156 176.870 -0.360 0.000 1.113 608 L CA 0.183 54.751 54.840 -0.453 0.000 0.876 608 L CB -0.158 41.537 42.059 -0.606 0.000 1.072 608 L HN 0.056 nan 8.230 nan 0.000 0.468 609 R N -0.601 119.667 120.500 -0.387 0.000 2.507 609 R HA 0.105 4.533 4.340 0.148 0.000 0.298 609 R C -0.394 175.711 176.300 -0.326 0.000 0.999 609 R CA -0.151 55.630 56.100 -0.532 0.000 1.082 609 R CB 0.222 30.154 30.300 -0.614 0.000 1.246 609 R HN 0.000 nan 8.270 nan 0.000 0.553 610 D N 1.019 121.328 120.400 -0.152 0.000 2.381 610 D HA 0.144 4.873 4.640 0.148 0.000 0.235 610 D C -1.511 174.785 176.300 -0.007 0.000 1.068 610 D CA -2.600 51.377 54.000 -0.040 0.000 0.832 610 D CB 1.826 42.649 40.800 0.038 0.000 1.101 610 D HN -0.136 nan 8.370 nan 0.000 0.515 611 P HA -0.113 nan 4.420 nan 0.000 0.219 611 P C 0.292 177.622 177.300 0.050 0.000 1.146 611 P CA 0.868 63.989 63.100 0.035 0.000 0.808 611 P CB 0.486 32.215 31.700 0.047 0.000 0.779 612 N N -1.009 117.726 118.700 0.057 0.000 2.230 612 N HA 0.009 4.838 4.740 0.148 0.000 0.202 612 N C 0.666 176.230 175.510 0.091 0.000 1.119 612 N CA 0.167 53.258 53.050 0.068 0.000 0.851 612 N CB 0.066 38.592 38.487 0.064 0.000 0.990 612 N HN 0.117 nan 8.380 nan 0.000 0.497 613 T N 1.145 115.762 114.554 0.104 0.000 2.939 613 T HA -0.001 4.438 4.350 0.148 0.000 0.319 613 T C 1.298 176.077 174.700 0.133 0.000 1.082 613 T CA 0.603 62.800 62.100 0.161 0.000 1.133 613 T CB 0.534 69.504 68.868 0.171 0.000 1.019 613 T HN 0.327 nan 8.240 nan 0.000 0.548 614 T N 2.799 117.462 114.554 0.181 0.000 3.182 614 T HA 0.262 4.701 4.350 0.148 0.000 0.277 614 T C 0.198 174.880 174.700 -0.031 0.000 1.013 614 T CA -0.632 61.531 62.100 0.104 0.000 0.900 614 T CB -0.447 68.518 68.868 0.161 0.000 1.098 614 T HN 0.511 nan 8.240 nan 0.000 0.543 615 F N 3.195 122.915 119.950 -0.384 0.000 2.518 615 F HA 0.520 5.135 4.527 0.147 0.000 0.359 615 F C 0.041 175.563 175.800 -0.462 0.000 1.118 615 F CA -0.414 57.041 58.000 -0.909 0.000 1.287 615 F CB 0.503 38.872 39.000 -1.052 0.000 1.132 615 F HN 0.182 nan 8.300 nan 0.000 0.587 616 N N 3.591 121.357 118.700 -1.557 0.000 2.599 616 N HA 0.032 4.860 4.740 0.148 0.000 0.283 616 N C 0.016 174.835 175.510 -1.152 0.000 1.160 616 N CA 0.068 52.499 53.050 -1.031 0.000 0.869 616 N CB 1.560 39.761 38.487 -0.478 0.000 1.448 616 N HN 0.664 nan 8.380 nan 0.000 0.535 617 S N 2.489 117.553 115.700 -1.060 0.000 2.420 617 S HA -0.053 4.506 4.470 0.148 0.000 0.237 617 S C 1.343 175.799 174.600 -0.241 0.000 1.023 617 S CA 1.203 59.113 58.200 -0.484 0.000 0.991 617 S CB 0.061 63.189 63.200 -0.120 0.000 0.792 617 S HN 0.521 nan 8.310 nan 0.000 0.488 618 R N 0.453 120.816 120.500 -0.228 0.000 2.280 618 R HA 0.343 4.771 4.340 0.148 0.000 0.195 618 R C 0.336 176.567 176.300 -0.115 0.000 0.935 618 R CA 0.702 56.727 56.100 -0.125 0.000 1.033 618 R CB -0.137 30.107 30.300 -0.094 0.000 0.964 618 R HN 0.322 nan 8.270 nan 0.000 0.489 619 A N 1.231 123.950 122.820 -0.169 0.000 3.007 619 A HA 0.372 4.781 4.320 0.148 0.000 0.314 619 A C -0.460 177.035 177.584 -0.148 0.000 1.153 619 A CA -0.591 51.372 52.037 -0.124 0.000 0.780 619 A CB 0.220 19.154 19.000 -0.110 0.000 1.258 619 A HN 0.067 nan 8.150 nan 0.000 0.460 620 L N 2.058 123.227 121.223 -0.091 0.000 2.416 620 L HA 0.443 4.871 4.340 0.148 0.000 0.272 620 L C 1.147 178.020 176.870 0.005 0.000 1.161 620 L CA 0.351 55.189 54.840 -0.004 0.000 0.845 620 L CB 1.222 43.389 42.059 0.179 0.000 1.119 620 L HN 0.809 nan 8.230 nan 0.000 0.464 621 T N -0.849 113.805 114.554 0.166 0.000 2.773 621 T HA 0.333 4.772 4.350 0.148 0.000 0.278 621 T C -0.456 174.269 174.700 0.041 0.000 1.011 621 T CA -0.965 61.172 62.100 0.063 0.000 1.014 621 T CB 1.604 70.557 68.868 0.142 0.000 1.293 621 T HN 0.298 nan 8.240 nan 0.000 0.554 622 Q N 0.285 119.976 119.800 -0.181 0.000 2.288 622 Q HA 0.648 5.077 4.340 0.148 0.000 0.254 622 Q C 0.023 175.679 176.000 -0.574 0.000 0.932 622 Q CA 0.274 55.847 55.803 -0.384 0.000 0.902 622 Q CB 0.927 29.461 28.738 -0.340 0.000 1.203 622 Q HN 1.154 nan 8.270 nan 0.000 0.415 623 G N 2.675 110.844 108.800 -1.052 0.000 2.441 623 G HA2 0.282 4.330 3.960 0.148 0.000 0.294 623 G HA3 0.282 4.330 3.960 0.148 0.000 0.294 623 G C -2.595 171.571 174.900 -1.224 0.000 1.393 623 G CA -0.817 43.316 45.100 -1.612 0.000 0.796 623 G HN 0.340 nan 8.290 nan 0.000 0.494 624 P HA 0.010 nan 4.420 nan 0.000 0.228 624 P C 1.239 178.344 177.300 -0.325 0.000 1.151 624 P CA 1.355 64.235 63.100 -0.367 0.000 0.770 624 P CB -0.030 31.596 31.700 -0.122 0.000 0.786 625 W N -2.574 118.471 121.300 -0.424 0.000 2.476 625 W HA 0.091 4.839 4.660 0.148 0.000 0.281 625 W C 0.811 177.159 176.519 -0.285 0.000 1.230 625 W CA -0.360 56.528 57.345 -0.762 0.000 1.287 625 W CB -1.366 27.225 29.460 -1.448 0.000 1.108 625 W HN -0.137 nan 8.180 nan 0.000 0.567 626 W N 4.401 125.431 121.300 -0.451 0.000 2.497 626 W HA 0.387 5.136 4.660 0.149 0.000 0.354 626 W C -0.592 175.797 176.519 -0.217 0.000 1.111 626 W CA -0.402 56.807 57.345 -0.227 0.000 1.510 626 W CB 0.066 29.363 29.460 -0.271 0.000 1.466 626 W HN -0.059 nan 8.180 nan 0.000 0.409 627 R N 6.431 126.678 120.500 -0.421 0.000 2.687 627 R HA 0.162 4.591 4.340 0.148 0.000 0.264 627 R C -2.428 173.619 176.300 -0.421 0.000 1.715 627 R CA -1.494 54.417 56.100 -0.316 0.000 1.633 627 R CB 1.161 31.347 30.300 -0.190 0.000 1.353 627 R HN 0.139 nan 8.270 nan 0.000 0.653 628 P HA -0.052 nan 4.420 nan 0.000 0.263 628 P C -0.554 176.599 177.300 -0.244 0.000 1.195 628 P CA 0.557 63.368 63.100 -0.480 0.000 0.762 628 P CB 1.009 32.400 31.700 -0.515 0.000 0.799 629 E N 2.818 122.894 120.200 -0.206 0.000 2.299 629 E HA 0.471 4.909 4.350 0.148 0.000 0.260 629 E C -0.370 176.255 176.600 0.040 0.000 0.944 629 E CA -1.079 55.310 56.400 -0.017 0.000 0.815 629 E CB 2.198 31.995 29.700 0.161 0.000 1.252 629 E HN 0.395 nan 8.360 nan 0.000 0.418 630 R N 1.302 121.869 120.500 0.111 0.000 2.388 630 R HA 0.351 4.780 4.340 0.148 0.000 0.314 630 R C -1.323 175.082 176.300 0.174 0.000 0.959 630 R CA -0.633 55.537 56.100 0.117 0.000 0.851 630 R CB 0.526 30.860 30.300 0.056 0.000 1.168 630 R HN 0.353 nan 8.270 nan 0.000 0.472 631 L N 4.036 125.417 121.223 0.263 0.000 2.295 631 L HA 0.545 4.974 4.340 0.148 0.000 0.285 631 L C -0.889 176.094 176.870 0.189 0.000 1.035 631 L CA -0.068 54.908 54.840 0.226 0.000 0.806 631 L CB 1.183 43.433 42.059 0.319 0.000 1.214 631 L HN 0.615 nan 8.230 nan 0.000 0.426 632 R N 4.180 124.732 120.500 0.087 0.000 2.480 632 R HA 0.731 5.160 4.340 0.148 0.000 0.306 632 R C -1.553 174.781 176.300 0.058 0.000 0.958 632 R CA -0.828 55.310 56.100 0.063 0.000 0.861 632 R CB 2.169 32.464 30.300 -0.007 0.000 1.171 632 R HN 0.493 nan 8.270 nan 0.000 0.445 633 V N 3.823 123.818 119.914 0.136 0.000 2.483 633 V HA 0.425 4.633 4.120 0.148 0.000 0.297 633 V C -0.095 176.053 176.094 0.090 0.000 1.027 633 V CA -0.921 61.470 62.300 0.151 0.000 0.855 633 V CB 1.857 33.869 31.823 0.315 0.000 0.995 633 V HN 0.583 nan 8.190 nan 0.000 0.424 634 R N 4.691 125.176 120.500 -0.025 0.000 2.215 634 R HA 0.468 4.897 4.340 0.148 0.000 0.336 634 R C -0.858 175.415 176.300 -0.045 0.000 0.996 634 R CA -0.625 55.420 56.100 -0.092 0.000 0.847 634 R CB 1.389 31.608 30.300 -0.135 0.000 1.127 634 R HN 0.501 nan 8.270 nan 0.000 0.465 635 I N 6.505 127.076 120.570 0.002 0.000 2.278 635 I HA 0.049 4.307 4.170 0.148 0.000 0.296 635 I C 1.651 177.859 176.117 0.152 0.000 1.121 635 I CA 0.015 61.362 61.300 0.080 0.000 1.267 635 I CB 0.013 38.067 38.000 0.089 0.000 1.447 635 I HN 0.542 nan 8.210 nan 0.000 0.509 636 I N 3.663 124.305 120.570 0.120 0.000 2.130 636 I HA -0.126 4.132 4.170 0.148 0.000 0.232 636 I C 1.226 177.542 176.117 0.331 0.000 1.064 636 I CA 1.014 62.433 61.300 0.198 0.000 1.338 636 I CB -0.053 38.051 38.000 0.173 0.000 1.084 636 I HN 0.663 nan 8.210 nan 0.000 0.404 637 S N -0.605 115.311 115.700 0.359 0.000 2.661 637 S HA 0.770 5.329 4.470 0.148 0.000 0.285 637 S C -0.511 174.320 174.600 0.385 0.000 1.138 637 S CA -0.454 57.930 58.200 0.307 0.000 0.855 637 S CB 1.897 65.192 63.200 0.159 0.000 1.136 637 S HN 0.304 nan 8.310 nan 0.000 0.484 638 G N 0.656 109.636 108.800 0.301 0.000 2.524 638 G HA2 0.650 4.699 3.960 0.148 0.000 0.310 638 G HA3 0.650 4.699 3.960 0.148 0.000 0.310 638 G C -1.565 173.364 174.900 0.048 0.000 1.279 638 G CA -0.784 44.485 45.100 0.281 0.000 0.974 638 G HN 0.800 nan 8.290 nan 0.000 0.484 639 Q N 0.844 120.639 119.800 -0.009 0.000 2.305 639 Q HA 0.369 4.797 4.340 0.148 0.000 0.271 639 Q C -0.382 175.531 176.000 -0.145 0.000 1.046 639 Q CA -0.938 54.770 55.803 -0.159 0.000 0.798 639 Q CB 1.750 30.362 28.738 -0.211 0.000 1.286 639 Q HN 0.776 nan 8.270 nan 0.000 0.435 640 Q N 1.200 120.879 119.800 -0.201 0.000 2.451 640 Q HA -0.185 4.243 4.340 0.148 0.000 0.305 640 Q C -0.687 175.293 176.000 -0.034 0.000 1.345 640 Q CA 0.107 55.869 55.803 -0.069 0.000 0.854 640 Q CB -1.173 27.530 28.738 -0.058 0.000 1.162 640 Q HN 0.470 nan 8.270 nan 0.000 0.440 641 L N 2.080 123.292 121.223 -0.017 0.000 2.559 641 L HA 0.076 4.504 4.340 0.148 0.000 0.274 641 L C -1.111 175.707 176.870 -0.088 0.000 1.205 641 L CA -0.592 54.226 54.840 -0.036 0.000 0.907 641 L CB -0.357 41.716 42.059 0.023 0.000 1.153 641 L HN 0.149 nan 8.230 nan 0.000 0.490 642 P HA 0.193 nan 4.420 nan 0.000 0.267 642 P C -0.717 176.496 177.300 -0.144 0.000 1.200 642 P CA -0.145 62.761 63.100 -0.323 0.000 0.772 642 P CB 0.397 31.531 31.700 -0.943 0.000 0.855 643 K N 1.589 121.949 120.400 -0.067 0.000 3.088 643 K HA 0.472 4.881 4.320 0.148 0.000 0.193 643 K C -1.036 175.575 176.600 0.019 0.000 1.176 643 K CA -0.563 55.720 56.287 -0.006 0.000 0.907 643 K CB 0.187 32.694 32.500 0.012 0.000 1.139 643 K HN 0.329 nan 8.250 nan 0.000 0.597 644 V N 1.831 121.766 119.914 0.036 0.000 2.409 644 V HA 0.382 4.591 4.120 0.148 0.000 0.290 644 V C -0.060 176.070 176.094 0.059 0.000 1.017 644 V CA -1.226 61.103 62.300 0.048 0.000 0.841 644 V CB 1.149 33.005 31.823 0.056 0.000 1.003 644 V HN 0.777 nan 8.190 nan 0.000 0.426 652 V N -0.203 119.748 119.914 0.063 0.000 6.787 652 V HA 0.424 4.633 4.120 0.148 0.000 0.273 652 V C -0.708 175.449 176.094 0.106 0.000 1.603 652 V CA -0.574 61.772 62.300 0.076 0.000 0.766 652 V CB -0.307 31.556 31.823 0.068 0.000 1.779 652 V HN 0.643 nan 8.190 nan 0.000 0.363 653 D N 4.169 124.644 120.400 0.125 0.000 6.435 653 D HA 0.083 4.812 4.640 0.148 0.000 0.244 653 D C -2.594 173.840 176.300 0.224 0.000 1.568 653 D CA 0.370 54.474 54.000 0.174 0.000 1.065 653 D CB -0.778 40.155 40.800 0.221 0.000 1.497 653 D HN 0.427 nan 8.370 nan 0.000 0.866 654 P HA 0.233 nan 4.420 nan 0.000 0.279 654 P C -0.614 176.949 177.300 0.439 0.000 1.252 654 P CA -0.674 62.626 63.100 0.333 0.000 0.811 654 P CB 0.929 32.882 31.700 0.422 0.000 1.035 655 K N -0.493 120.067 120.400 0.267 0.000 2.543 655 K HA 0.591 5.000 4.320 0.148 0.000 0.255 655 K C -1.746 174.770 176.600 -0.141 0.000 0.934 655 K CA -0.983 55.359 56.287 0.090 0.000 0.810 655 K CB 1.288 33.850 32.500 0.103 0.000 1.315 655 K HN 0.029 nan 8.250 nan 0.000 0.433 656 V N 3.446 123.109 119.914 -0.418 0.000 2.398 656 V HA 0.385 4.594 4.120 0.148 0.000 0.286 656 V C -0.457 175.510 176.094 -0.212 0.000 1.026 656 V CA -0.829 61.266 62.300 -0.342 0.000 0.868 656 V CB 1.021 32.529 31.823 -0.524 0.000 0.982 656 V HN 0.636 nan 8.190 nan 0.000 0.443 657 I N 5.084 125.566 120.570 -0.146 0.000 2.359 657 I HA 0.455 4.714 4.170 0.148 0.000 0.294 657 I C -0.129 175.869 176.117 -0.198 0.000 0.987 657 I CA -0.160 61.041 61.300 -0.165 0.000 1.225 657 I CB 1.858 39.805 38.000 -0.087 0.000 1.366 657 I HN 0.295 nan 8.210 nan 0.000 0.466 658 V N 6.451 126.174 119.914 -0.318 0.000 2.409 658 V HA 0.504 4.712 4.120 0.148 0.000 0.291 658 V C -0.354 175.543 176.094 -0.328 0.000 1.020 658 V CA -0.626 61.456 62.300 -0.363 0.000 0.848 658 V CB 1.479 33.095 31.823 -0.345 0.000 0.990 658 V HN 0.829 nan 8.190 nan 0.000 0.430 659 E N 5.555 125.510 120.200 -0.409 0.000 2.317 659 E HA 0.658 5.096 4.350 0.148 0.000 0.270 659 E C -1.607 174.641 176.600 -0.588 0.000 0.885 659 E CA -1.000 55.129 56.400 -0.452 0.000 0.760 659 E CB 2.814 32.303 29.700 -0.351 0.000 1.227 659 E HN 0.317 nan 8.360 nan 0.000 0.434 660 I N 2.495 122.677 120.570 -0.646 0.000 2.354 660 I HA 0.258 4.516 4.170 0.148 0.000 0.292 660 I C -0.365 175.488 176.117 -0.440 0.000 0.989 660 I CA -0.612 60.395 61.300 -0.488 0.000 1.188 660 I CB 1.021 38.743 38.000 -0.463 0.000 1.342 660 I HN 0.576 nan 8.210 nan 0.000 0.457 661 H N 4.643 123.654 119.070 -0.098 0.000 2.539 661 H HA 0.679 5.335 4.556 0.167 0.000 0.332 661 H C 0.299 175.625 175.328 -0.003 0.000 1.031 661 H CA -0.323 55.706 56.048 -0.032 0.000 1.206 661 H CB 2.271 32.035 29.762 0.003 0.000 1.446 661 H HN 0.881 nan 8.280 nan 0.000 0.496 662 G N 1.663 110.515 108.800 0.087 0.000 2.635 662 G HA2 0.275 4.324 3.960 0.148 0.000 0.194 662 G HA3 0.275 4.324 3.960 0.148 0.000 0.194 662 G C -0.228 174.715 174.900 0.072 0.000 1.198 662 G CA -0.023 45.121 45.100 0.073 0.000 0.972 662 G HN 0.489 nan 8.290 nan 0.000 0.520 663 V N 0.223 120.174 119.914 0.062 0.000 3.376 663 V HA 0.582 4.790 4.120 0.148 0.000 0.303 663 V C 1.977 178.096 176.094 0.042 0.000 1.100 663 V CA 1.021 63.366 62.300 0.075 0.000 1.126 663 V CB 0.357 32.246 31.823 0.110 0.000 1.085 663 V HN 1.641 nan 8.190 nan 0.000 0.480 664 G N 0.912 109.736 108.800 0.039 0.000 2.599 664 G HA2 -0.277 3.772 3.960 0.148 0.000 0.219 664 G HA3 -0.277 3.772 3.960 0.148 0.000 0.219 664 G C 1.519 176.434 174.900 0.025 0.000 1.193 664 G CA 1.319 46.435 45.100 0.027 0.000 0.778 664 G HN 0.862 nan 8.290 nan 0.000 0.589 665 R N 0.366 120.891 120.500 0.041 0.000 2.083 665 R HA -0.070 4.359 4.340 0.148 0.000 0.237 665 R C 2.179 178.483 176.300 0.008 0.000 1.137 665 R CA 1.554 57.679 56.100 0.041 0.000 0.951 665 R CB -0.439 29.907 30.300 0.077 0.000 0.851 665 R HN 0.266 nan 8.270 nan 0.000 0.434 666 D N 0.186 120.575 120.400 -0.020 0.000 2.310 666 D HA -0.048 4.681 4.640 0.148 0.000 0.212 666 D C 0.210 176.475 176.300 -0.058 0.000 0.965 666 D CA 0.852 54.819 54.000 -0.055 0.000 0.879 666 D CB -0.206 40.531 40.800 -0.105 0.000 0.921 666 D HN 0.083 nan 8.370 nan 0.000 0.510 667 T N 1.103 115.630 114.554 -0.045 0.000 2.761 667 T HA 0.452 4.891 4.350 0.148 0.000 0.287 667 T C 0.524 175.183 174.700 -0.070 0.000 0.931 667 T CA 0.067 62.120 62.100 -0.079 0.000 1.164 667 T CB 0.766 69.607 68.868 -0.045 0.000 0.876 667 T HN 0.130 nan 8.240 nan 0.000 0.534 668 G N 1.349 110.083 108.800 -0.110 0.000 2.687 668 G HA2 0.682 4.731 3.960 0.148 0.000 0.291 668 G HA3 0.682 4.731 3.960 0.148 0.000 0.291 668 G C -1.398 173.466 174.900 -0.060 0.000 1.420 668 G CA -0.630 44.454 45.100 -0.026 0.000 0.796 668 G HN 0.655 nan 8.290 nan 0.000 0.485 669 S N -1.141 114.585 115.700 0.044 0.000 2.547 669 S HA 0.811 5.369 4.470 0.148 0.000 0.270 669 S C -1.436 173.167 174.600 0.005 0.000 1.150 669 S CA -0.805 57.400 58.200 0.008 0.000 0.850 669 S CB 1.585 64.736 63.200 -0.082 0.000 1.118 669 S HN 0.741 nan 8.310 nan 0.000 0.461 670 R N 1.688 122.110 120.500 -0.131 0.000 2.774 670 R HA 0.531 4.959 4.340 0.148 0.000 0.272 670 R C -1.300 174.697 176.300 -0.506 0.000 1.000 670 R CA -0.756 55.118 56.100 -0.376 0.000 0.906 670 R CB 1.688 31.507 30.300 -0.802 0.000 1.227 670 R HN 0.906 nan 8.270 nan 0.000 0.468 671 Q N -0.837 118.757 119.800 -0.343 0.000 2.456 671 Q HA 0.587 5.015 4.340 0.148 0.000 0.284 671 Q C -0.834 175.229 176.000 0.104 0.000 1.061 671 Q CA -0.938 54.755 55.803 -0.184 0.000 0.799 671 Q CB 2.195 30.883 28.738 -0.083 0.000 1.445 671 Q HN 0.640 nan 8.270 nan 0.000 0.411 672 T N -1.715 112.906 114.554 0.111 0.000 2.936 672 T HA 0.803 5.242 4.350 0.148 0.000 0.282 672 T C 0.352 175.116 174.700 0.108 0.000 1.003 672 T CA -0.285 61.906 62.100 0.152 0.000 1.005 672 T CB 1.206 69.992 68.868 -0.137 0.000 1.097 672 T HN 0.824 nan 8.240 nan 0.000 0.532 673 A N 0.875 123.811 122.820 0.193 0.000 2.406 673 A HA 0.543 4.951 4.320 0.148 0.000 0.243 673 A C 0.310 178.051 177.584 0.261 0.000 1.082 673 A CA -0.677 51.461 52.037 0.169 0.000 0.786 673 A CB -0.160 18.938 19.000 0.163 0.000 1.029 673 A HN 0.845 nan 8.150 nan 0.000 0.495 674 V N 2.938 122.921 119.914 0.116 0.000 2.530 674 V HA 0.139 4.348 4.120 0.148 0.000 0.282 674 V C 0.085 176.276 176.094 0.163 0.000 1.048 674 V CA -0.340 62.051 62.300 0.152 0.000 0.997 674 V CB 0.805 32.592 31.823 -0.060 0.000 0.987 674 V HN 0.578 nan 8.190 nan 0.000 0.477 675 I N 3.988 124.686 120.570 0.214 0.000 2.342 675 I HA 0.231 4.490 4.170 0.148 0.000 0.291 675 I C 0.777 176.926 176.117 0.052 0.000 1.010 675 I CA 0.063 61.376 61.300 0.022 0.000 1.308 675 I CB 1.270 39.145 38.000 -0.209 0.000 1.400 675 I HN 0.579 nan 8.210 nan 0.000 0.488 676 T N 6.343 120.913 114.554 0.027 0.000 2.814 676 T HA 0.109 4.548 4.350 0.148 0.000 0.297 676 T C 0.471 175.192 174.700 0.034 0.000 0.956 676 T CA -0.256 61.873 62.100 0.048 0.000 1.123 676 T CB -0.374 68.517 68.868 0.039 0.000 0.902 676 T HN 0.561 nan 8.240 nan 0.000 0.528 677 N N 2.729 121.461 118.700 0.054 0.000 2.666 677 N HA -0.199 4.630 4.740 0.148 0.000 0.274 677 N C -0.708 174.821 175.510 0.032 0.000 1.043 677 N CA 0.330 53.406 53.050 0.044 0.000 0.782 677 N CB -0.758 37.749 38.487 0.034 0.000 0.912 677 N HN 0.521 nan 8.380 nan 0.000 0.556 678 N N -0.786 117.936 118.700 0.037 0.000 2.875 678 N HA 0.345 5.174 4.740 0.148 0.000 0.253 678 N C 0.426 175.962 175.510 0.043 0.000 1.296 678 N CA 0.145 53.214 53.050 0.030 0.000 0.816 678 N CB 0.704 39.176 38.487 -0.023 0.000 1.504 678 N HN 0.233 nan 8.380 nan 0.000 0.582 679 G N 0.824 109.677 108.800 0.088 0.000 2.762 679 G HA2 -0.025 4.023 3.960 0.148 0.000 0.209 679 G HA3 -0.025 4.023 3.960 0.148 0.000 0.209 679 G C 0.952 175.912 174.900 0.100 0.000 1.134 679 G CA -0.047 45.109 45.100 0.093 0.000 0.781 679 G HN 0.458 nan 8.290 nan 0.000 0.528 680 F N 3.003 122.945 119.950 -0.013 0.000 2.113 680 F HA 0.032 4.648 4.527 0.149 0.000 0.297 680 F C 1.451 177.237 175.800 -0.024 0.000 1.103 680 F CA 1.557 59.548 58.000 -0.016 0.000 1.248 680 F CB 0.406 39.395 39.000 -0.018 0.000 0.999 680 F HN 0.283 nan 8.300 nan 0.000 0.475 681 N N -0.603 118.090 118.700 -0.012 0.000 2.598 681 N HA 0.196 5.025 4.740 0.148 0.000 0.295 681 N C -3.079 172.338 175.510 -0.154 0.000 1.729 681 N CA -1.163 51.805 53.050 -0.136 0.000 0.877 681 N CB -0.431 38.049 38.487 -0.011 0.000 1.405 681 N HN 0.108 nan 8.380 nan 0.000 0.491 682 P HA 0.059 nan 4.420 nan 0.000 0.268 682 P C -0.531 176.336 177.300 -0.721 0.000 1.205 682 P CA 0.126 62.890 63.100 -0.560 0.000 0.771 682 P CB 1.104 32.373 31.700 -0.717 0.000 0.858 683 R N 3.647 123.719 120.500 -0.712 0.000 2.483 683 R HA 0.217 4.645 4.340 0.148 0.000 0.303 683 R C 0.241 176.305 176.300 -0.393 0.000 0.987 683 R CA -0.550 55.312 56.100 -0.397 0.000 0.881 683 R CB 0.737 30.942 30.300 -0.158 0.000 1.177 683 R HN 0.557 nan 8.270 nan 0.000 0.451 684 W N 1.871 123.188 121.300 0.028 0.000 2.640 684 W HA 0.092 4.843 4.660 0.151 0.000 0.271 684 W C -0.054 176.453 176.519 -0.020 0.000 1.218 684 W CA 0.008 57.359 57.345 0.009 0.000 1.382 684 W CB 0.322 29.795 29.460 0.021 0.000 1.067 684 W HN 0.595 nan 8.180 nan 0.000 0.590 685 D N 0.670 121.204 120.400 0.223 0.000 2.686 685 D HA -0.208 4.521 4.640 0.148 0.000 0.235 685 D C -0.270 176.040 176.300 0.018 0.000 1.160 685 D CA 1.137 55.197 54.000 0.100 0.000 0.645 685 D CB -1.421 39.422 40.800 0.070 0.000 1.039 685 D HN 0.171 nan 8.370 nan 0.000 0.423 686 M N 0.658 120.235 119.600 -0.038 0.000 2.243 686 M HA 0.238 4.807 4.480 0.148 0.000 0.324 686 M C -0.303 175.679 176.300 -0.530 0.000 1.031 686 M CA -0.539 54.602 55.300 -0.265 0.000 0.949 686 M CB 1.929 34.351 32.600 -0.296 0.000 1.615 686 M HN -0.032 nan 8.290 nan 0.000 0.430 687 E N 3.607 123.514 120.200 -0.489 0.000 2.191 687 E HA 0.478 4.917 4.350 0.148 0.000 0.278 687 E C -1.741 174.505 176.600 -0.589 0.000 0.972 687 E CA -0.448 55.683 56.400 -0.447 0.000 0.804 687 E CB 1.137 30.710 29.700 -0.210 0.000 1.110 687 E HN 0.559 nan 8.360 nan 0.000 0.394 688 F N 1.482 121.370 119.950 -0.104 0.000 2.594 688 F HA 0.449 5.066 4.527 0.150 0.000 0.335 688 F C 0.044 175.680 175.800 -0.272 0.000 1.058 688 F CA -0.822 57.035 58.000 -0.238 0.000 0.981 688 F CB 1.728 40.556 39.000 -0.287 0.000 1.289 688 F HN 0.393 nan 8.300 nan 0.000 0.490 689 E N 1.175 121.220 120.200 -0.260 0.000 2.294 689 E HA 0.429 4.868 4.350 0.148 0.000 0.272 689 E C -2.053 174.337 176.600 -0.350 0.000 0.896 689 E CA -0.354 55.928 56.400 -0.196 0.000 0.802 689 E CB 1.118 30.764 29.700 -0.090 0.000 1.267 689 E HN 0.406 nan 8.360 nan 0.000 0.406 690 F N 1.662 121.641 119.950 0.048 0.000 2.522 690 F HA 0.416 5.037 4.527 0.157 0.000 0.324 690 F C 0.477 176.290 175.800 0.021 0.000 1.077 690 F CA -0.916 57.097 58.000 0.022 0.000 0.944 690 F CB 1.595 40.606 39.000 0.018 0.000 1.175 690 F HN 0.227 nan 8.300 nan 0.000 0.468 691 E N 2.072 122.369 120.200 0.161 0.000 2.133 691 E HA 0.422 4.861 4.350 0.148 0.000 0.274 691 E C -1.528 175.056 176.600 -0.027 0.000 0.930 691 E CA -0.415 56.012 56.400 0.046 0.000 0.770 691 E CB 1.785 31.489 29.700 0.007 0.000 1.104 691 E HN 0.422 nan 8.360 nan 0.000 0.403 692 V N 4.992 124.824 119.914 -0.136 0.000 2.326 692 V HA 0.099 4.307 4.120 0.148 0.000 0.281 692 V C 1.522 177.333 176.094 -0.472 0.000 1.015 692 V CA -0.147 61.959 62.300 -0.323 0.000 0.823 692 V CB 0.987 32.466 31.823 -0.574 0.000 1.009 692 V HN 0.817 nan 8.190 nan 0.000 0.436 693 T N 1.810 116.063 114.554 -0.502 0.000 2.857 693 T HA -0.020 4.419 4.350 0.148 0.000 0.266 693 T C 0.629 174.896 174.700 -0.722 0.000 1.048 693 T CA 0.803 62.388 62.100 -0.859 0.000 1.139 693 T CB 0.050 68.191 68.868 -1.212 0.000 0.874 693 T HN 0.361 nan 8.240 nan 0.000 0.455 694 V N 2.986 122.644 119.914 -0.426 0.000 2.313 694 V HA 0.317 4.526 4.120 0.148 0.000 0.262 694 V C -1.997 173.897 176.094 -0.333 0.000 1.011 694 V CA -1.584 60.567 62.300 -0.249 0.000 0.858 694 V CB 1.129 32.958 31.823 0.009 0.000 1.104 694 V HN 0.159 nan 8.190 nan 0.000 0.456 695 P HA -0.097 nan 4.420 nan 0.000 0.219 695 P C 1.003 178.032 177.300 -0.450 0.000 1.146 695 P CA 1.128 63.655 63.100 -0.956 0.000 0.808 695 P CB 0.289 31.168 31.700 -1.369 0.000 0.779 696 D N -1.201 119.101 120.400 -0.164 0.000 2.348 696 D HA 0.013 4.741 4.640 0.148 0.000 0.216 696 D C 1.410 177.702 176.300 -0.012 0.000 0.970 696 D CA 0.834 54.831 54.000 -0.006 0.000 0.889 696 D CB 0.034 40.915 40.800 0.135 0.000 0.912 696 D HN 0.279 nan 8.370 nan 0.000 0.524 697 L N -0.184 121.039 121.223 0.000 0.000 2.766 697 L HA 0.327 4.756 4.340 0.148 0.000 0.242 697 L C 0.733 177.622 176.870 0.031 0.000 1.136 697 L CA -0.266 54.588 54.840 0.023 0.000 0.933 697 L CB 0.530 42.654 42.059 0.108 0.000 1.241 697 L HN -0.176 nan 8.230 nan 0.000 0.522 698 A N 0.725 123.543 122.820 -0.004 0.000 2.282 698 A HA 0.812 5.220 4.320 0.148 0.000 0.319 698 A C -0.810 176.852 177.584 0.130 0.000 1.121 698 A CA -0.212 51.849 52.037 0.039 0.000 0.836 698 A CB 1.004 19.965 19.000 -0.065 0.000 1.146 698 A HN 0.123 nan 8.150 nan 0.000 0.494 699 L N 0.655 121.963 121.223 0.141 0.000 2.445 699 L HA 0.488 4.917 4.340 0.148 0.000 0.262 699 L C -0.787 176.142 176.870 0.097 0.000 0.974 699 L CA -0.394 54.525 54.840 0.132 0.000 0.822 699 L CB 2.244 44.373 42.059 0.117 0.000 1.339 699 L HN 0.401 nan 8.230 nan 0.000 0.409 700 V N 2.313 122.245 119.914 0.029 0.000 2.370 700 V HA 0.560 4.769 4.120 0.148 0.000 0.283 700 V C -0.110 175.892 176.094 -0.153 0.000 1.023 700 V CA -0.584 61.621 62.300 -0.158 0.000 0.857 700 V CB 1.491 33.160 31.823 -0.256 0.000 0.985 700 V HN 0.686 nan 8.190 nan 0.000 0.443 701 R N 3.986 124.358 120.500 -0.213 0.000 2.387 701 R HA 0.589 5.018 4.340 0.148 0.000 0.314 701 R C -1.616 174.503 176.300 -0.303 0.000 0.958 701 R CA -0.499 55.544 56.100 -0.095 0.000 0.846 701 R CB 1.028 31.402 30.300 0.123 0.000 1.147 701 R HN 0.529 nan 8.270 nan 0.000 0.447 702 F N 4.286 124.242 119.950 0.009 0.000 2.415 702 F HA 0.478 5.088 4.527 0.139 0.000 0.348 702 F C 0.432 176.216 175.800 -0.027 0.000 1.119 702 F CA -0.582 57.402 58.000 -0.027 0.000 1.069 702 F CB 1.687 40.673 39.000 -0.023 0.000 1.124 702 F HN 0.166 nan 8.300 nan 0.000 0.472 703 M N 4.320 123.964 119.600 0.073 0.000 2.263 703 M HA 0.481 5.049 4.480 0.148 0.000 0.295 703 M C -1.703 174.557 176.300 -0.067 0.000 1.028 703 M CA -0.697 54.605 55.300 0.003 0.000 0.921 703 M CB 2.100 34.714 32.600 0.024 0.000 1.601 703 M HN 0.290 nan 8.290 nan 0.000 0.440 704 V N 4.201 124.029 119.914 -0.143 0.000 2.384 704 V HA 0.493 4.702 4.120 0.148 0.000 0.287 704 V C -0.169 175.840 176.094 -0.142 0.000 1.020 704 V CA -0.705 61.519 62.300 -0.127 0.000 0.850 704 V CB 1.658 33.428 31.823 -0.089 0.000 0.987 704 V HN 0.784 nan 8.190 nan 0.000 0.436 705 E N 2.078 122.259 120.200 -0.031 0.000 2.249 705 E HA 0.432 4.871 4.350 0.148 0.000 0.263 705 E C -1.306 175.349 176.600 0.091 0.000 0.950 705 E CA -0.842 55.577 56.400 0.031 0.000 0.827 705 E CB 2.178 31.928 29.700 0.082 0.000 1.220 705 E HN 0.649 nan 8.360 nan 0.000 0.411 706 D N 1.329 121.790 120.400 0.102 0.000 2.454 706 D HA 0.089 4.817 4.640 0.148 0.000 0.225 706 D C -1.340 175.040 176.300 0.133 0.000 1.081 706 D CA -0.460 53.612 54.000 0.119 0.000 0.864 706 D CB 0.028 40.879 40.800 0.084 0.000 1.040 706 D HN 0.274 nan 8.370 nan 0.000 0.517 707 Y N 3.182 123.528 120.300 0.077 0.000 2.597 707 Y HA 0.288 4.926 4.550 0.146 0.000 0.336 707 Y C -0.262 175.675 175.900 0.061 0.000 1.216 707 Y CA 0.512 58.654 58.100 0.071 0.000 1.463 707 Y CB 0.629 39.137 38.460 0.079 0.000 1.303 707 Y HN 0.281 nan 8.280 nan 0.000 0.576 708 D N 3.626 123.466 120.400 -0.932 0.000 2.354 708 D HA 0.051 4.780 4.640 0.148 0.000 0.230 708 D C 0.416 176.242 176.300 -0.791 0.000 1.361 708 D CA 0.343 53.947 54.000 -0.659 0.000 0.992 708 D CB 1.218 41.864 40.800 -0.257 0.000 1.409 708 D HN 0.682 nan 8.370 nan 0.000 0.573 709 S N 1.764 117.010 115.700 -0.758 0.000 2.387 709 S HA -0.117 4.441 4.470 0.148 0.000 0.230 709 S C 0.903 175.428 174.600 -0.124 0.000 1.035 709 S CA 0.824 58.855 58.200 -0.283 0.000 1.014 709 S CB 0.005 63.223 63.200 0.029 0.000 0.836 709 S HN 0.243 nan 8.310 nan 0.000 0.466 710 S N 0.248 115.880 115.700 -0.113 0.000 2.130 710 S HA 0.691 5.250 4.470 0.148 0.000 0.165 710 S C -0.018 174.547 174.600 -0.059 0.000 1.677 710 S CA -0.233 57.933 58.200 -0.056 0.000 1.227 710 S CB 0.928 64.113 63.200 -0.024 0.000 1.115 710 S HN 0.491 nan 8.310 nan 0.000 0.452 711 S N 1.530 117.190 115.700 -0.066 0.000 4.054 711 S HA 0.043 4.602 4.470 0.148 0.000 0.092 711 S C -0.714 173.860 174.600 -0.043 0.000 0.837 711 S CA -0.131 58.041 58.200 -0.047 0.000 1.266 711 S CB -0.280 62.891 63.200 -0.048 0.000 0.808 711 S HN 0.426 nan 8.310 nan 0.000 0.746 712 K N 1.886 122.247 120.400 -0.065 0.000 7.082 712 K HA -0.109 4.300 4.320 0.148 0.000 0.594 712 K C -1.273 175.303 176.600 -0.041 0.000 2.575 712 K CA 0.741 57.005 56.287 -0.038 0.000 2.012 712 K CB -0.860 31.641 32.500 0.002 0.000 2.349 712 K HN 0.593 nan 8.250 nan 0.000 0.193 713 N N 3.042 121.732 118.700 -0.016 0.000 2.458 713 N HA 0.034 4.862 4.740 0.148 0.000 0.258 713 N C -0.535 175.015 175.510 0.067 0.000 1.219 713 N CA 0.268 53.331 53.050 0.022 0.000 0.902 713 N CB 0.229 38.773 38.487 0.095 0.000 1.076 713 N HN 0.267 nan 8.380 nan 0.000 0.455 714 D N 0.654 121.100 120.400 0.076 0.000 2.198 714 D HA 0.134 4.863 4.640 0.148 0.000 0.245 714 D C -0.207 176.196 176.300 0.172 0.000 1.079 714 D CA -0.444 53.627 54.000 0.118 0.000 0.854 714 D CB 0.404 41.260 40.800 0.093 0.000 1.148 714 D HN 0.349 nan 8.370 nan 0.000 0.456 715 F N 2.621 122.604 119.950 0.054 0.000 2.571 715 F HA 0.116 4.727 4.527 0.141 0.000 0.384 715 F C 0.485 176.335 175.800 0.083 0.000 1.058 715 F CA 0.186 58.226 58.000 0.067 0.000 1.200 715 F CB 0.214 39.250 39.000 0.059 0.000 1.077 715 F HN 0.413 nan 8.300 nan 0.000 0.558 716 I N 4.035 124.422 120.570 -0.306 0.000 2.512 716 I HA 0.286 4.544 4.170 0.148 0.000 0.247 716 I C 1.323 177.256 176.117 -0.307 0.000 1.094 716 I CA 0.631 61.820 61.300 -0.186 0.000 1.427 716 I CB -0.336 37.596 38.000 -0.112 0.000 1.149 716 I HN 0.720 nan 8.210 nan 0.000 0.438 717 G N 0.127 108.488 108.800 -0.732 0.000 2.523 717 G HA2 0.563 4.612 3.960 0.148 0.000 0.291 717 G HA3 0.563 4.612 3.960 0.148 0.000 0.291 717 G C -1.967 172.646 174.900 -0.479 0.000 1.450 717 G CA -0.333 44.521 45.100 -0.410 0.000 0.790 717 G HN 0.151 nan 8.290 nan 0.000 0.496 718 Q N -1.401 118.362 119.800 -0.062 0.000 2.590 718 Q HA 0.846 5.274 4.340 0.148 0.000 0.295 718 Q C -1.098 174.988 176.000 0.144 0.000 0.973 718 Q CA -0.875 54.971 55.803 0.071 0.000 0.768 718 Q CB 1.733 30.600 28.738 0.215 0.000 1.479 718 Q HN 1.243 nan 8.270 nan 0.000 0.419 719 S N -0.410 115.402 115.700 0.187 0.000 2.543 719 S HA 0.747 5.306 4.470 0.148 0.000 0.273 719 S C -1.596 173.162 174.600 0.263 0.000 1.152 719 S CA -0.356 57.965 58.200 0.203 0.000 0.910 719 S CB 1.651 64.961 63.200 0.183 0.000 1.105 719 S HN 0.659 nan 8.310 nan 0.000 0.465 720 T N 4.709 119.393 114.554 0.217 0.000 2.812 720 T HA 0.606 5.045 4.350 0.148 0.000 0.282 720 T C -0.792 174.059 174.700 0.253 0.000 0.990 720 T CA -0.337 61.882 62.100 0.198 0.000 0.960 720 T CB 0.667 69.602 68.868 0.112 0.000 0.948 720 T HN 0.543 nan 8.240 nan 0.000 0.438 721 I N 4.657 125.372 120.570 0.243 0.000 2.447 721 I HA 0.347 4.606 4.170 0.148 0.000 0.287 721 I C -2.529 173.639 176.117 0.084 0.000 1.023 721 I CA -2.778 58.659 61.300 0.229 0.000 1.083 721 I CB 2.498 40.633 38.000 0.226 0.000 1.245 721 I HN 0.294 nan 8.210 nan 0.000 0.434 722 P HA -0.090 nan 4.420 nan 0.000 0.268 722 P C 0.585 177.899 177.300 0.024 0.000 1.205 722 P CA -0.033 63.075 63.100 0.014 0.000 0.771 722 P CB 0.683 32.358 31.700 -0.041 0.000 0.858 723 W N 4.370 125.620 121.300 -0.085 0.000 2.283 723 W HA -0.300 4.441 4.660 0.136 0.000 0.335 723 W C 0.885 177.353 176.519 -0.085 0.000 1.313 723 W CA 1.877 59.172 57.345 -0.083 0.000 1.263 723 W CB -0.855 28.562 29.460 -0.072 0.000 1.141 723 W HN 0.375 nan 8.180 nan 0.000 0.468 724 N N 0.422 119.241 118.700 0.198 0.000 2.666 724 N HA -0.086 4.743 4.740 0.148 0.000 0.194 724 N C 0.994 176.513 175.510 0.015 0.000 1.220 724 N CA 1.252 54.367 53.050 0.109 0.000 0.928 724 N CB -0.089 38.507 38.487 0.181 0.000 0.997 724 N HN 0.049 nan 8.380 nan 0.000 0.447 725 S N -0.082 115.528 115.700 -0.149 0.000 2.603 725 S HA 0.157 4.716 4.470 0.148 0.000 0.232 725 S C 0.259 174.563 174.600 -0.492 0.000 1.016 725 S CA -0.513 57.468 58.200 -0.365 0.000 0.976 725 S CB 0.769 63.603 63.200 -0.609 0.000 0.921 725 S HN 0.132 nan 8.310 nan 0.000 0.516 726 L N 3.866 124.859 121.223 -0.384 0.000 2.342 726 L HA 0.302 4.731 4.340 0.148 0.000 0.285 726 L C -0.088 176.581 176.870 -0.335 0.000 1.095 726 L CA 0.198 54.831 54.840 -0.344 0.000 0.843 726 L CB -0.011 41.793 42.059 -0.425 0.000 1.201 726 L HN -0.088 nan 8.230 nan 0.000 0.445 727 K N 4.276 124.519 120.400 -0.262 0.000 2.237 727 K HA 0.237 4.646 4.320 0.148 0.000 0.270 727 K C -0.258 176.217 176.600 -0.209 0.000 1.015 727 K CA -0.411 55.742 56.287 -0.225 0.000 0.949 727 K CB 0.921 33.317 32.500 -0.174 0.000 0.976 727 K HN 0.650 nan 8.250 nan 0.000 0.472 728 Q N -0.071 119.609 119.800 -0.201 0.000 2.199 728 Q HA 0.438 4.866 4.340 0.148 0.000 0.232 728 Q C 0.435 176.313 176.000 -0.204 0.000 0.969 728 Q CA -0.290 55.388 55.803 -0.208 0.000 0.925 728 Q CB 1.439 30.055 28.738 -0.203 0.000 1.198 728 Q HN 0.848 nan 8.270 nan 0.000 0.494 729 G N -0.355 108.289 108.800 -0.260 0.000 2.527 729 G HA2 -0.281 3.768 3.960 0.148 0.000 0.227 729 G HA3 -0.281 3.768 3.960 0.148 0.000 0.227 729 G C -1.320 173.371 174.900 -0.349 0.000 1.291 729 G CA -0.672 44.244 45.100 -0.306 0.000 0.904 729 G HN 0.493 nan 8.290 nan 0.000 0.577 730 Y N 2.071 122.307 120.300 -0.106 0.000 2.393 730 Y HA 0.667 5.305 4.550 0.148 0.000 0.338 730 Y C 1.289 177.130 175.900 -0.098 0.000 1.029 730 Y CA 0.011 58.032 58.100 -0.131 0.000 1.239 730 Y CB 0.975 39.545 38.460 0.183 0.000 1.170 730 Y HN 0.490 nan 8.280 nan 0.000 0.515 731 R N 1.358 121.783 120.500 -0.125 0.000 2.774 731 R HA 0.367 4.795 4.340 0.148 0.000 0.272 731 R C -1.646 174.583 176.300 -0.118 0.000 1.000 731 R CA -1.404 54.658 56.100 -0.062 0.000 0.906 731 R CB 1.480 31.710 30.300 -0.117 0.000 1.227 731 R HN 0.687 nan 8.270 nan 0.000 0.468 732 H N -0.332 118.752 119.070 0.023 0.000 2.504 732 H HA 0.360 5.004 4.556 0.146 0.000 0.322 732 H C -0.342 174.955 175.328 -0.052 0.000 1.055 732 H CA -0.365 55.679 56.048 -0.006 0.000 1.231 732 H CB 1.584 31.316 29.762 -0.050 0.000 1.417 732 H HN 0.062 nan 8.280 nan 0.000 0.472 733 V N 4.745 124.592 119.914 -0.111 0.000 2.408 733 V HA 0.047 4.255 4.120 0.148 0.000 0.267 733 V C -0.176 175.877 176.094 -0.068 0.000 1.047 733 V CA -0.476 61.729 62.300 -0.159 0.000 0.937 733 V CB -0.133 31.392 31.823 -0.496 0.000 0.999 733 V HN 0.798 nan 8.190 nan 0.000 0.472 734 H N 4.851 123.905 119.070 -0.025 0.000 2.761 734 H HA 0.430 5.074 4.556 0.146 0.000 0.284 734 H C 0.056 175.398 175.328 0.023 0.000 1.105 734 H CA -0.414 55.639 56.048 0.008 0.000 1.352 734 H CB 0.354 30.115 29.762 -0.001 0.000 1.423 734 H HN 0.521 nan 8.280 nan 0.000 0.464 735 L N 4.092 125.380 121.223 0.110 0.000 2.483 735 L HA 0.108 4.537 4.340 0.148 0.000 0.276 735 L C 0.076 177.003 176.870 0.095 0.000 1.213 735 L CA 0.147 55.066 54.840 0.131 0.000 0.843 735 L CB 0.290 42.453 42.059 0.174 0.000 1.107 735 L HN 0.410 nan 8.230 nan 0.000 0.487 736 L N 1.376 122.617 121.223 0.030 0.000 2.333 736 L HA 0.489 4.918 4.340 0.148 0.000 0.269 736 L C 0.389 177.162 176.870 -0.161 0.000 1.010 736 L CA -0.609 54.166 54.840 -0.109 0.000 0.818 736 L CB 2.031 44.091 42.059 0.001 0.000 1.306 736 L HN 0.745 nan 8.230 nan 0.000 0.430 737 S N 0.019 115.506 115.700 -0.355 0.000 2.671 737 S HA 0.272 4.831 4.470 0.148 0.000 0.272 737 S C 0.783 175.475 174.600 0.153 0.000 1.174 737 S CA -0.653 57.521 58.200 -0.043 0.000 1.004 737 S CB 1.135 64.264 63.200 -0.118 0.000 1.077 737 S HN 0.605 nan 8.310 nan 0.000 0.553 738 K N 1.123 121.579 120.400 0.093 0.000 2.147 738 K HA -0.095 4.314 4.320 0.148 0.000 0.205 738 K C 1.468 177.981 176.600 -0.144 0.000 1.049 738 K CA 1.432 57.575 56.287 -0.240 0.000 0.936 738 K CB -0.394 31.893 32.500 -0.356 0.000 0.722 738 K HN 0.730 nan 8.250 nan 0.000 0.446 739 N N -0.318 118.338 118.700 -0.073 0.000 2.461 739 N HA -0.034 4.795 4.740 0.148 0.000 0.188 739 N C 0.921 176.395 175.510 -0.060 0.000 1.134 739 N CA 1.065 54.075 53.050 -0.067 0.000 0.878 739 N CB 0.447 38.911 38.487 -0.038 0.000 0.972 739 N HN 0.235 nan 8.380 nan 0.000 0.456 740 G N 0.363 109.131 108.800 -0.053 0.000 2.143 740 G HA2 -0.254 3.795 3.960 0.148 0.000 0.248 740 G HA3 -0.254 3.795 3.960 0.148 0.000 0.248 740 G C -1.007 173.867 174.900 -0.044 0.000 0.991 740 G CA 0.194 45.271 45.100 -0.038 0.000 0.689 740 G HN 0.481 nan 8.290 nan 0.000 0.522 741 D N 0.292 120.654 120.400 -0.063 0.000 2.225 741 D HA 0.449 5.178 4.640 0.148 0.000 0.248 741 D C 0.501 176.729 176.300 -0.120 0.000 1.096 741 D CA -0.193 53.770 54.000 -0.062 0.000 0.863 741 D CB 0.923 41.703 40.800 -0.035 0.000 1.156 741 D HN 0.326 nan 8.370 nan 0.000 0.450 742 Q N 1.937 121.695 119.800 -0.071 0.000 2.271 742 Q HA 0.010 4.439 4.340 0.148 0.000 0.273 742 Q C -0.524 175.464 176.000 -0.020 0.000 1.051 742 Q CA -0.114 55.654 55.803 -0.058 0.000 0.901 742 Q CB 0.300 29.039 28.738 0.001 0.000 1.174 742 Q HN 0.541 nan 8.270 nan 0.000 0.385 743 H N 5.470 124.581 119.070 0.068 0.000 2.928 743 H HA -0.033 4.615 4.556 0.153 0.000 0.338 743 H C -1.185 174.177 175.328 0.057 0.000 1.047 743 H CA -1.037 55.047 56.048 0.060 0.000 1.435 743 H CB 0.695 30.488 29.762 0.052 0.000 1.428 743 H HN 0.625 nan 8.280 nan 0.000 0.590 744 P HA -0.180 nan 4.420 nan 0.000 0.216 744 P C 0.572 177.928 177.300 0.094 0.000 1.150 744 P CA 1.706 64.873 63.100 0.112 0.000 0.843 744 P CB 0.439 32.193 31.700 0.090 0.000 0.787 745 S N -3.104 112.644 115.700 0.080 0.000 2.960 745 S HA 0.521 5.079 4.470 0.148 0.000 0.256 745 S C 0.654 175.246 174.600 -0.013 0.000 1.017 745 S CA -0.388 57.826 58.200 0.023 0.000 1.144 745 S CB -0.115 63.091 63.200 0.010 0.000 1.109 745 S HN 0.235 nan 8.310 nan 0.000 0.638 746 A N 2.321 125.158 122.820 0.030 0.000 2.354 746 A HA 0.689 5.097 4.320 0.148 0.000 0.281 746 A C 0.478 178.043 177.584 -0.032 0.000 1.174 746 A CA 0.018 52.055 52.037 0.001 0.000 0.828 746 A CB 0.055 19.066 19.000 0.018 0.000 1.099 746 A HN 0.696 nan 8.150 nan 0.000 0.516 747 T N -0.194 114.320 114.554 -0.067 0.000 2.816 747 T HA 0.703 5.142 4.350 0.148 0.000 0.299 747 T C -0.861 173.836 174.700 -0.005 0.000 1.230 747 T CA -0.768 61.268 62.100 -0.106 0.000 1.007 747 T CB 0.973 69.718 68.868 -0.206 0.000 1.289 747 T HN 0.465 nan 8.240 nan 0.000 0.508 748 L N 1.491 122.702 121.223 -0.021 0.000 2.409 748 L HA 0.592 5.021 4.340 0.148 0.000 0.272 748 L C -1.230 175.621 176.870 -0.032 0.000 0.980 748 L CA -0.967 53.884 54.840 0.018 0.000 0.826 748 L CB 1.912 43.936 42.059 -0.058 0.000 1.268 748 L HN 0.679 nan 8.230 nan 0.000 0.407 749 F N 5.215 125.060 119.950 -0.175 0.000 2.420 749 F HA 0.580 5.195 4.527 0.147 0.000 0.352 749 F C -0.078 175.617 175.800 -0.175 0.000 1.108 749 F CA -0.542 57.221 58.000 -0.396 0.000 1.162 749 F CB 1.008 39.803 39.000 -0.342 0.000 1.118 749 F HN 0.152 nan 8.300 nan 0.000 0.510 750 V N 3.010 122.501 119.914 -0.705 0.000 3.160 750 V HA 0.649 4.857 4.120 0.148 0.000 0.310 750 V C -1.469 174.237 176.094 -0.647 0.000 1.181 750 V CA -1.245 60.743 62.300 -0.521 0.000 1.047 750 V CB 1.912 33.558 31.823 -0.294 0.000 1.068 750 V HN 0.765 nan 8.190 nan 0.000 0.441 751 K N 1.384 121.512 120.400 -0.453 0.000 2.426 751 K HA 0.780 5.189 4.320 0.148 0.000 0.254 751 K C -1.752 174.667 176.600 -0.302 0.000 0.936 751 K CA -0.685 55.294 56.287 -0.513 0.000 0.801 751 K CB 1.845 33.953 32.500 -0.654 0.000 1.139 751 K HN 0.805 nan 8.250 nan 0.000 0.424 752 I N 2.013 122.415 120.570 -0.281 0.000 2.474 752 I HA 0.292 4.550 4.170 0.148 0.000 0.294 752 I C -0.550 175.443 176.117 -0.206 0.000 1.005 752 I CA -0.578 60.610 61.300 -0.187 0.000 1.113 752 I CB 2.151 40.052 38.000 -0.166 0.000 1.289 752 I HN 0.481 nan 8.210 nan 0.000 0.436 753 S N 6.932 122.538 115.700 -0.156 0.000 2.736 753 S HA 0.651 5.210 4.470 0.148 0.000 0.285 753 S C -0.990 173.552 174.600 -0.098 0.000 1.163 753 S CA -0.465 57.651 58.200 -0.140 0.000 1.025 753 S CB 0.614 63.740 63.200 -0.123 0.000 1.030 753 S HN 0.442 nan 8.310 nan 0.000 0.486 754 I N 4.811 125.318 120.570 -0.105 0.000 2.355 754 I HA 0.433 4.692 4.170 0.148 0.000 0.288 754 I C -0.376 175.744 176.117 0.006 0.000 0.999 754 I CA -0.591 60.689 61.300 -0.034 0.000 1.163 754 I CB 1.611 39.561 38.000 -0.084 0.000 1.316 754 I HN 0.459 nan 8.210 nan 0.000 0.454 755 Q N 4.724 124.550 119.800 0.044 0.000 2.337 755 Q HA 0.430 4.858 4.340 0.148 0.000 0.266 755 Q C -1.143 174.881 176.000 0.041 0.000 1.023 755 Q CA -0.767 55.051 55.803 0.025 0.000 0.829 755 Q CB 2.776 31.521 28.738 0.011 0.000 1.306 755 Q HN 0.536 nan 8.270 nan 0.000 0.449 756 D N 0.000 120.415 120.400 0.025 0.000 6.856 756 D HA 0.000 4.729 4.640 0.148 0.000 0.175 756 D CA 0.000 54.010 54.000 0.016 0.000 0.868 756 D CB 0.000 40.807 40.800 0.012 0.000 0.688 756 D HN 0.000 nan 8.370 nan 0.000 0.683