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 2xd5_1_B DATA FIRST_RESID 105 DATA SEQUENCE ISEITYSDGT VIASIESDML XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXDYLYFTTL AEAQERMYDY DATA SEQUENCE LAQRDNVSAX XXXXEATQKF YRDLAAKEIE NGGYKITTTI DQKIHSAMQS DATA SEQUENCE AVADYGYLLD DGTGRVEVGN VLMDNQTGAI LGFVGGRNYQ ENQNNHAFDT DATA SEQUENCE KRSPASTTKP LLAYGIAIDQ GLMGSETILS NYPTNFANGN PIMYANSKGT DATA SEQUENCE GMMTLGEALN YSWNIPAYWT YRMLRENGVD VKGYMEKMGY EIPEYGIESL DATA SEQUENCE PMGGGIEVTV AQHTNGYQTL ANNGVYHQKH VISKIEAADG RVVYEYQDKP DATA SEQUENCE VQVYSKATAT IMQGLLREVL SSRVTTTFKS NLTSLNPTLA NADWIGKTGT DATA SEQUENCE TNQDENMWLM LSTPRLTLGG WIGHDDNHSL SQQAGYSNNS NYMAHLVNAI DATA SEQUENCE QQASPSIWGN ERFALDPSVV KSEVLKSTGQ KPGKVSVEGK EVEVTGSTVT DATA SEQUENCE SYWANKSGAP ATSYRFAIGG SDADYQNAWS SIVGS 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 105 I HA 0.000 nan 4.170 nan 0.000 0.288 105 I C 0.000 176.123 176.117 0.010 0.000 1.063 105 I CA 0.000 61.302 61.300 0.004 0.000 1.566 105 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 106 S N 1.929 117.646 115.700 0.028 0.000 2.564 106 S HA 0.401 4.871 4.470 -0.001 0.000 0.278 106 S C -0.217 174.405 174.600 0.037 0.000 1.333 106 S CA 0.313 58.545 58.200 0.053 0.000 1.048 106 S CB 0.549 63.811 63.200 0.102 0.000 0.900 106 S HN 0.424 nan 8.310 nan 0.000 0.505 107 E N 2.449 122.669 120.200 0.033 0.000 2.256 107 E HA 0.445 4.794 4.350 -0.001 0.000 0.268 107 E C -1.127 175.460 176.600 -0.021 0.000 0.877 107 E CA -0.463 55.940 56.400 0.006 0.000 0.757 107 E CB 1.398 31.102 29.700 0.007 0.000 1.183 107 E HN 0.537 nan 8.360 nan 0.000 0.418 108 I N 2.691 123.224 120.570 -0.061 0.000 2.336 108 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 108 I C 0.200 176.238 176.117 -0.133 0.000 0.991 108 I CA -0.529 60.702 61.300 -0.115 0.000 1.227 108 I CB 1.448 39.331 38.000 -0.194 0.000 1.366 108 I HN 0.436 nan 8.210 nan 0.000 0.466 109 T N 2.022 116.504 114.554 -0.119 0.000 2.908 109 T HA 0.549 4.898 4.350 -0.001 0.000 0.290 109 T C -0.395 174.227 174.700 -0.130 0.000 1.034 109 T CA -0.619 61.423 62.100 -0.096 0.000 1.010 109 T CB 1.228 70.098 68.868 0.002 0.000 1.068 109 T HN 0.236 nan 8.240 nan 0.000 0.481 110 Y N 1.339 121.629 120.300 -0.017 0.000 2.385 110 Y HA 0.233 4.782 4.550 -0.002 0.000 0.346 110 Y C 2.505 178.397 175.900 -0.012 0.000 1.270 110 Y CA 0.584 58.672 58.100 -0.018 0.000 1.472 110 Y CB 0.560 39.012 38.460 -0.013 0.000 1.354 110 Y HN 0.958 nan 8.280 nan 0.000 0.611 111 S N -0.225 115.584 115.700 0.181 0.000 2.402 111 S HA -0.236 4.233 4.470 -0.001 0.000 0.233 111 S C 1.091 175.732 174.600 0.068 0.000 1.030 111 S CA 1.624 59.877 58.200 0.088 0.000 1.003 111 S CB -0.512 62.722 63.200 0.057 0.000 0.813 111 S HN 0.824 nan 8.310 nan 0.000 0.477 112 D N 0.109 120.556 120.400 0.079 0.000 2.319 112 D HA 0.280 4.919 4.640 -0.001 0.000 0.230 112 D C 1.390 177.726 176.300 0.060 0.000 1.094 112 D CA 0.532 54.561 54.000 0.048 0.000 0.856 112 D CB -0.560 40.252 40.800 0.020 0.000 0.915 112 D HN 0.623 nan 8.370 nan 0.000 0.517 113 G N -0.187 108.663 108.800 0.083 0.000 2.205 113 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.261 113 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.261 113 G C 0.494 175.447 174.900 0.088 0.000 0.980 113 G CA 0.390 45.531 45.100 0.068 0.000 0.632 113 G HN 0.482 nan 8.290 nan 0.000 0.533 114 T N 1.610 116.244 114.554 0.134 0.000 2.928 114 T HA 0.397 4.746 4.350 -0.001 0.000 0.305 114 T C 0.935 175.756 174.700 0.201 0.000 1.035 114 T CA 0.024 62.221 62.100 0.162 0.000 1.145 114 T CB 2.081 71.061 68.868 0.187 0.000 0.963 114 T HN 0.550 nan 8.240 nan 0.000 0.545 115 V N 4.812 124.797 119.914 0.118 0.000 2.599 115 V HA 0.014 4.133 4.120 -0.001 0.000 0.300 115 V C 1.485 177.604 176.094 0.041 0.000 1.034 115 V CA 0.371 62.704 62.300 0.056 0.000 1.115 115 V CB 0.071 31.915 31.823 0.035 0.000 0.934 115 V HN 0.812 nan 8.190 nan 0.000 0.485 116 I N 3.463 123.951 120.570 -0.135 0.000 2.385 116 I HA 0.289 4.458 4.170 -0.001 0.000 0.244 116 I C 1.000 177.074 176.117 -0.072 0.000 1.089 116 I CA 1.339 62.494 61.300 -0.242 0.000 1.410 116 I CB 0.123 37.825 38.000 -0.497 0.000 1.117 116 I HN 0.748 nan 8.210 nan 0.000 0.429 117 A N -0.757 122.039 122.820 -0.040 0.000 2.601 117 A HA 0.653 4.973 4.320 -0.001 0.000 0.291 117 A C -0.832 176.769 177.584 0.029 0.000 1.075 117 A CA -0.500 51.549 52.037 0.020 0.000 0.671 117 A CB 0.856 19.903 19.000 0.077 0.000 1.277 117 A HN -0.034 nan 8.150 nan 0.000 0.417 118 S N 0.927 116.646 115.700 0.032 0.000 2.586 118 S HA 0.628 5.097 4.470 -0.001 0.000 0.274 118 S C 0.187 174.833 174.600 0.077 0.000 1.281 118 S CA -0.452 57.769 58.200 0.035 0.000 1.035 118 S CB 0.702 63.912 63.200 0.017 0.000 0.962 118 S HN 0.865 nan 8.310 nan 0.000 0.512 119 I N -0.002 120.609 120.570 0.069 0.000 2.354 119 I HA 0.557 4.726 4.170 -0.001 0.000 0.292 119 I C 0.221 176.377 176.117 0.064 0.000 0.989 119 I CA -0.454 60.905 61.300 0.098 0.000 1.188 119 I CB 1.492 39.537 38.000 0.075 0.000 1.342 119 I HN 0.708 nan 8.210 nan 0.000 0.457 120 E N 4.505 124.742 120.200 0.060 0.000 2.694 120 E HA 0.370 4.719 4.350 -0.001 0.000 0.224 120 E C -0.624 175.999 176.600 0.039 0.000 1.068 120 E CA 0.561 56.982 56.400 0.036 0.000 1.043 120 E CB 0.883 30.591 29.700 0.014 0.000 2.367 120 E HN 0.984 nan 8.360 nan 0.000 0.565 121 S N -0.074 115.647 115.700 0.035 0.000 2.631 121 S HA 0.098 4.567 4.470 -0.001 0.000 0.283 121 S C -1.270 173.346 174.600 0.027 0.000 0.620 121 S CA -0.347 57.876 58.200 0.039 0.000 1.350 121 S CB -0.182 63.042 63.200 0.039 0.000 1.626 121 S HN 0.432 nan 8.310 nan 0.000 0.493 122 D N 0.118 120.536 120.400 0.030 0.000 2.808 122 D HA 0.574 5.213 4.640 -0.001 0.000 0.294 122 D C -1.631 174.684 176.300 0.025 0.000 1.278 122 D CA -0.308 53.705 54.000 0.023 0.000 0.756 122 D CB 1.609 42.419 40.800 0.018 0.000 1.271 122 D HN 0.922 nan 8.370 nan 0.000 0.425 123 M N 2.334 121.946 119.600 0.020 0.000 2.238 123 M HA 0.481 4.960 4.480 -0.001 0.000 0.278 123 M C -1.751 174.558 176.300 0.015 0.000 1.040 123 M CA -0.395 54.916 55.300 0.019 0.000 0.969 123 M CB 1.181 33.790 32.600 0.016 0.000 1.694 123 M HN 0.440 nan 8.290 nan 0.000 0.472 338 Y N 1.936 122.130 120.300 -0.177 0.000 2.151 338 Y HA -0.156 4.393 4.550 -0.002 0.000 0.284 338 Y C 2.466 178.559 175.900 0.321 0.000 1.166 338 Y CA 1.108 59.360 58.100 0.254 0.000 1.163 338 Y CB -0.386 38.349 38.460 0.459 0.000 0.974 338 Y HN 0.072 nan 8.280 nan 0.000 0.511 339 L N -0.943 120.488 121.223 0.347 0.000 2.046 339 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 339 L C 2.218 179.103 176.870 0.025 0.000 1.077 339 L CA 1.743 56.685 54.840 0.170 0.000 0.747 339 L CB -1.216 40.813 42.059 -0.051 0.000 0.896 339 L HN 0.343 nan 8.230 nan 0.000 0.432 340 Y N -0.808 119.399 120.300 -0.155 0.000 2.133 340 Y HA -0.278 4.271 4.550 -0.001 0.000 0.287 340 Y C 2.170 177.873 175.900 -0.328 0.000 1.134 340 Y CA 2.085 59.975 58.100 -0.351 0.000 1.133 340 Y CB -0.503 37.596 38.460 -0.601 0.000 0.987 340 Y HN 0.188 nan 8.280 nan 0.000 0.502 341 F N -0.278 119.704 119.950 0.055 0.000 2.206 341 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 341 F C 2.466 178.187 175.800 -0.130 0.000 1.090 341 F CA 1.721 59.713 58.000 -0.014 0.000 1.323 341 F CB -1.191 37.887 39.000 0.130 0.000 1.028 341 F HN -0.063 nan 8.300 nan 0.000 0.492 342 T N -0.686 113.894 114.554 0.042 0.000 2.684 342 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 342 T C 2.200 176.707 174.700 -0.321 0.000 1.036 342 T CA 2.231 64.169 62.100 -0.270 0.000 1.148 342 T CB -0.808 67.704 68.868 -0.593 0.000 0.863 342 T HN 0.461 nan 8.240 nan 0.000 0.436 343 T N 0.959 115.349 114.554 -0.274 0.000 2.812 343 T HA 0.023 4.372 4.350 -0.001 0.000 0.264 343 T C 1.990 176.525 174.700 -0.276 0.000 1.042 343 T CA 0.779 62.719 62.100 -0.267 0.000 1.140 343 T CB -0.673 68.043 68.868 -0.252 0.000 0.870 343 T HN 0.153 nan 8.240 nan 0.000 0.445 344 L N 1.967 122.968 121.223 -0.370 0.000 2.017 344 L HA 0.179 4.518 4.340 -0.001 0.000 0.208 344 L C 2.934 179.687 176.870 -0.196 0.000 1.073 344 L CA 1.948 56.583 54.840 -0.342 0.000 0.745 344 L CB -1.191 40.551 42.059 -0.527 0.000 0.894 344 L HN 0.369 nan 8.230 nan 0.000 0.432 345 A N -1.169 121.563 122.820 -0.147 0.000 1.908 345 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 345 A C 2.343 179.852 177.584 -0.126 0.000 1.181 345 A CA 1.938 53.916 52.037 -0.099 0.000 0.627 345 A CB -0.704 18.260 19.000 -0.061 0.000 0.818 345 A HN 0.611 nan 8.150 nan 0.000 0.445 346 E N -0.358 119.746 120.200 -0.160 0.000 2.072 346 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 346 E C 2.260 178.770 176.600 -0.149 0.000 0.982 346 E CA 0.794 57.107 56.400 -0.144 0.000 0.803 346 E CB -0.206 29.412 29.700 -0.137 0.000 0.755 346 E HN 0.544 nan 8.360 nan 0.000 0.453 347 A N 1.149 123.878 122.820 -0.152 0.000 1.892 347 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 347 A C 2.043 179.547 177.584 -0.133 0.000 1.188 347 A CA 1.827 53.776 52.037 -0.147 0.000 0.631 347 A CB -0.640 18.271 19.000 -0.147 0.000 0.822 347 A HN 0.316 nan 8.150 nan 0.000 0.447 348 Q N -0.695 119.039 119.800 -0.109 0.000 2.135 348 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 348 Q C 1.962 177.944 176.000 -0.031 0.000 0.981 348 Q CA 1.733 57.500 55.803 -0.060 0.000 0.856 348 Q CB -0.206 28.505 28.738 -0.045 0.000 0.902 348 Q HN 0.798 nan 8.270 nan 0.000 0.425 349 E N -0.047 120.102 120.200 -0.084 0.000 2.106 349 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 349 E C 2.068 178.634 176.600 -0.055 0.000 0.984 349 E CA 0.402 56.742 56.400 -0.100 0.000 0.806 349 E CB 0.163 29.778 29.700 -0.141 0.000 0.750 349 E HN 0.133 nan 8.360 nan 0.000 0.458 350 R N 0.226 120.638 120.500 -0.147 0.000 2.081 350 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 350 R C 2.203 178.473 176.300 -0.050 0.000 1.131 350 R CA 1.032 56.991 56.100 -0.236 0.000 0.960 350 R CB -0.543 29.431 30.300 -0.542 0.000 0.856 350 R HN 0.235 nan 8.270 nan 0.000 0.436 351 M N -0.259 119.331 119.600 -0.017 0.000 2.132 351 M HA -0.171 4.308 4.480 -0.001 0.000 0.263 351 M C 1.980 178.399 176.300 0.198 0.000 1.065 351 M CA 1.455 56.785 55.300 0.050 0.000 1.122 351 M CB -0.709 31.860 32.600 -0.052 0.000 1.365 351 M HN 0.136 nan 8.290 nan 0.000 0.411 352 Y N 1.031 121.355 120.300 0.040 0.000 2.114 352 Y HA -0.297 4.253 4.550 -0.001 0.000 0.282 352 Y C 1.737 177.662 175.900 0.042 0.000 1.165 352 Y CA 2.475 60.618 58.100 0.073 0.000 1.148 352 Y CB -0.653 37.833 38.460 0.044 0.000 0.972 352 Y HN 0.348 nan 8.280 nan 0.000 0.504 353 D N -1.061 119.516 120.400 0.296 0.000 2.178 353 D HA -0.221 4.418 4.640 -0.001 0.000 0.202 353 D C 1.924 178.253 176.300 0.049 0.000 0.974 353 D CA 1.573 55.661 54.000 0.147 0.000 0.841 353 D CB -0.743 40.145 40.800 0.146 0.000 0.953 353 D HN 0.582 nan 8.370 nan 0.000 0.478 354 Y N 1.252 121.553 120.300 0.002 0.000 2.133 354 Y HA -0.215 4.334 4.550 -0.001 0.000 0.287 354 Y C 2.079 177.972 175.900 -0.011 0.000 1.134 354 Y CA 1.005 59.110 58.100 0.008 0.000 1.133 354 Y CB -0.249 38.225 38.460 0.023 0.000 0.987 354 Y HN -0.191 nan 8.280 nan 0.000 0.502 355 L N 1.055 122.177 121.223 -0.168 0.000 1.990 355 L HA -0.273 4.066 4.340 -0.001 0.000 0.213 355 L C 2.795 179.519 176.870 -0.243 0.000 1.072 355 L CA 2.133 56.876 54.840 -0.163 0.000 0.755 355 L CB -1.943 40.190 42.059 0.122 0.000 0.889 355 L HN 0.466 nan 8.230 nan 0.000 0.432 356 A N -1.736 120.810 122.820 -0.458 0.000 1.940 356 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 356 A C 2.311 179.655 177.584 -0.400 0.000 1.176 356 A CA 1.857 53.458 52.037 -0.726 0.000 0.631 356 A CB -0.470 18.081 19.000 -0.748 0.000 0.814 356 A HN 0.564 nan 8.150 nan 0.000 0.446 357 Q N -1.156 118.475 119.800 -0.282 0.000 2.163 357 Q HA -0.044 4.295 4.340 -0.001 0.000 0.198 357 Q C 2.345 178.226 176.000 -0.199 0.000 0.954 357 Q CA 0.676 56.363 55.803 -0.194 0.000 0.851 357 Q CB -0.088 28.580 28.738 -0.118 0.000 0.928 357 Q HN 0.674 nan 8.270 nan 0.000 0.459 358 R N 0.520 120.842 120.500 -0.297 0.000 2.148 358 R HA -0.103 4.236 4.340 -0.001 0.000 0.227 358 R C 0.121 176.338 176.300 -0.139 0.000 1.103 358 R CA 1.314 57.258 56.100 -0.260 0.000 0.983 358 R CB 0.262 30.287 30.300 -0.458 0.000 0.874 358 R HN 0.200 nan 8.270 nan 0.000 0.451 359 D N 0.643 120.975 120.400 -0.114 0.000 2.342 359 D HA 0.030 4.669 4.640 -0.001 0.000 0.221 359 D C -0.392 175.866 176.300 -0.070 0.000 1.101 359 D CA 0.059 54.037 54.000 -0.036 0.000 0.837 359 D CB -0.147 40.710 40.800 0.095 0.000 0.938 359 D HN 0.244 nan 8.370 nan 0.000 0.508 360 N N 0.418 119.054 118.700 -0.106 0.000 2.725 360 N HA -0.152 4.587 4.740 -0.001 0.000 0.251 360 N C -0.046 175.405 175.510 -0.099 0.000 1.031 360 N CA 0.094 53.090 53.050 -0.091 0.000 0.720 360 N CB -1.637 36.816 38.487 -0.057 0.000 0.930 360 N HN 0.102 nan 8.380 nan 0.000 0.543 361 V N 0.143 119.963 119.914 -0.156 0.000 3.170 361 V HA 0.569 4.688 4.120 -0.001 0.000 0.309 361 V C 1.301 177.325 176.094 -0.118 0.000 1.071 361 V CA 0.226 62.435 62.300 -0.152 0.000 1.063 361 V CB 1.780 33.447 31.823 -0.260 0.000 1.123 361 V HN 0.564 nan 8.190 nan 0.000 0.464 362 S N -1.227 114.422 115.700 -0.084 0.000 2.586 362 S HA 0.494 4.963 4.470 -0.001 0.000 0.218 362 S C -0.268 174.311 174.600 -0.035 0.000 0.761 362 S CA 0.124 58.287 58.200 -0.060 0.000 0.999 362 S CB -0.297 62.878 63.200 -0.043 0.000 1.634 362 S HN 1.328 nan 8.310 nan 0.000 0.482 370 A N 0.637 123.495 122.820 0.064 0.000 2.261 370 A HA 0.119 4.438 4.320 -0.001 0.000 0.208 370 A C 0.599 178.240 177.584 0.094 0.000 1.223 370 A CA 0.766 52.848 52.037 0.074 0.000 0.833 370 A CB -0.208 18.823 19.000 0.053 0.000 0.830 370 A HN 0.062 nan 8.150 nan 0.000 0.483 371 T N -0.242 114.374 114.554 0.102 0.000 3.226 371 T HA 0.536 4.885 4.350 -0.001 0.000 0.378 371 T C -0.356 174.446 174.700 0.171 0.000 1.380 371 T CA -0.184 62.001 62.100 0.142 0.000 1.396 371 T CB 0.570 69.499 68.868 0.101 0.000 1.044 371 T HN 0.559 nan 8.240 nan 0.000 0.586 372 Q N 1.428 121.383 119.800 0.259 0.000 0.915 372 Q HA -0.235 4.104 4.340 -0.001 0.000 0.249 372 Q C 0.745 177.026 176.000 0.468 0.000 1.073 372 Q CA 1.309 57.303 55.803 0.317 0.000 0.745 372 Q CB -0.681 28.191 28.738 0.223 0.000 4.117 372 Q HN 0.582 nan 8.270 nan 0.000 0.342 373 K N -1.917 118.732 120.400 0.415 0.000 4.528 373 K HA -0.268 4.051 4.320 -0.001 0.000 0.441 373 K C 0.646 177.384 176.600 0.229 0.000 0.390 373 K CA 3.054 59.492 56.287 0.251 0.000 1.912 373 K CB -2.261 30.351 32.500 0.186 0.000 0.729 373 K HN 0.626 nan 8.250 nan 0.000 0.541 374 F N 0.441 120.443 119.950 0.088 0.000 2.187 374 F HA 0.180 4.707 4.527 -0.001 0.000 0.295 374 F C 2.007 177.732 175.800 -0.124 0.000 1.091 374 F CA 1.374 59.346 58.000 -0.047 0.000 1.308 374 F CB -0.146 38.787 39.000 -0.111 0.000 1.030 374 F HN 0.181 nan 8.300 nan 0.000 0.487 375 Y N 0.574 121.011 120.300 0.229 0.000 2.242 375 Y HA -0.151 4.398 4.550 -0.002 0.000 0.291 375 Y C 2.500 178.511 175.900 0.184 0.000 1.137 375 Y CA 1.431 59.562 58.100 0.052 0.000 1.181 375 Y CB -0.590 37.742 38.460 -0.213 0.000 0.989 375 Y HN -0.077 nan 8.280 nan 0.000 0.527 376 R N 0.615 121.382 120.500 0.444 0.000 2.097 376 R HA -0.169 4.170 4.340 -0.001 0.000 0.236 376 R C 1.766 178.125 176.300 0.098 0.000 1.135 376 R CA 2.014 58.285 56.100 0.286 0.000 0.934 376 R CB -0.811 29.578 30.300 0.148 0.000 0.846 376 R HN 0.284 nan 8.270 nan 0.000 0.431 377 D N 0.029 120.424 120.400 -0.008 0.000 2.178 377 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 377 D C 1.889 178.093 176.300 -0.160 0.000 0.980 377 D CA 0.704 54.650 54.000 -0.089 0.000 0.842 377 D CB -0.176 40.553 40.800 -0.119 0.000 0.948 377 D HN 0.154 nan 8.370 nan 0.000 0.472 378 L N 0.708 121.760 121.223 -0.286 0.000 1.994 378 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 378 L C 2.338 179.151 176.870 -0.095 0.000 1.071 378 L CA 1.405 56.064 54.840 -0.302 0.000 0.745 378 L CB -0.359 41.387 42.059 -0.522 0.000 0.892 378 L HN -0.022 nan 8.230 nan 0.000 0.431 379 A N -0.218 122.600 122.820 -0.003 0.000 1.917 379 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 379 A C 2.401 179.990 177.584 0.009 0.000 1.182 379 A CA 1.982 54.047 52.037 0.047 0.000 0.633 379 A CB -0.798 18.288 19.000 0.143 0.000 0.819 379 A HN 0.574 nan 8.150 nan 0.000 0.448 380 A N -0.492 122.330 122.820 0.004 0.000 1.930 380 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 380 A C 2.120 179.706 177.584 0.002 0.000 1.175 380 A CA 1.733 53.771 52.037 0.001 0.000 0.627 380 A CB -0.373 18.632 19.000 0.008 0.000 0.815 380 A HN 0.563 nan 8.150 nan 0.000 0.443 381 K N -0.739 119.653 120.400 -0.014 0.000 2.057 381 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 381 K C 2.086 178.707 176.600 0.036 0.000 1.050 381 K CA 1.410 57.694 56.287 -0.005 0.000 0.935 381 K CB -0.122 32.352 32.500 -0.043 0.000 0.715 381 K HN 0.448 nan 8.250 nan 0.000 0.439 382 E N 1.367 121.594 120.200 0.045 0.000 2.097 382 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 382 E C 1.690 178.412 176.600 0.202 0.000 1.000 382 E CA 1.312 57.792 56.400 0.133 0.000 0.804 382 E CB -0.084 29.679 29.700 0.105 0.000 0.740 382 E HN 0.260 nan 8.360 nan 0.000 0.454 383 I N 0.545 121.162 120.570 0.077 0.000 2.406 383 I HA -0.161 4.008 4.170 -0.001 0.000 0.249 383 I C 2.257 178.444 176.117 0.116 0.000 1.122 383 I CA 1.280 62.636 61.300 0.093 0.000 1.431 383 I CB -0.398 37.584 38.000 -0.029 0.000 1.087 383 I HN 0.258 nan 8.210 nan 0.000 0.424 384 E N 0.568 120.810 120.200 0.071 0.000 2.358 384 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 384 E C 1.298 177.934 176.600 0.059 0.000 1.010 384 E CA 0.818 57.254 56.400 0.059 0.000 0.856 384 E CB -0.062 29.665 29.700 0.046 0.000 0.795 384 E HN 0.437 nan 8.360 nan 0.000 0.504 385 N N 1.209 119.951 118.700 0.070 0.000 2.428 385 N HA 0.064 4.803 4.740 -0.001 0.000 0.181 385 N C 1.056 176.596 175.510 0.050 0.000 1.028 385 N CA 1.020 54.101 53.050 0.052 0.000 0.877 385 N CB -0.525 37.989 38.487 0.046 0.000 1.064 385 N HN 0.210 nan 8.380 nan 0.000 0.434 386 G N -0.799 108.059 108.800 0.098 0.000 2.647 386 G HA2 0.383 4.342 3.960 -0.001 0.000 0.271 386 G HA3 0.383 4.342 3.960 -0.001 0.000 0.271 386 G C 0.075 174.932 174.900 -0.073 0.000 1.300 386 G CA 0.051 45.146 45.100 -0.007 0.000 0.997 386 G HN 0.263 nan 8.290 nan 0.000 0.533 387 G N -0.680 107.945 108.800 -0.291 0.000 3.039 387 G HA2 0.524 4.483 3.960 -0.001 0.000 0.329 387 G HA3 0.524 4.483 3.960 -0.001 0.000 0.329 387 G C -1.288 173.428 174.900 -0.307 0.000 1.361 387 G CA -0.332 44.653 45.100 -0.193 0.000 1.088 387 G HN 0.355 nan 8.290 nan 0.000 0.501 388 Y N 0.742 121.032 120.300 -0.016 0.000 2.393 388 Y HA 0.474 5.023 4.550 -0.002 0.000 0.341 388 Y C 0.535 176.420 175.900 -0.025 0.000 0.988 388 Y CA -0.842 57.244 58.100 -0.024 0.000 1.078 388 Y CB 2.529 40.971 38.460 -0.030 0.000 1.203 388 Y HN 0.217 nan 8.280 nan 0.000 0.453 389 K N 4.088 124.570 120.400 0.137 0.000 2.234 389 K HA 0.512 4.831 4.320 -0.001 0.000 0.277 389 K C -1.214 175.429 176.600 0.070 0.000 1.038 389 K CA -0.302 56.029 56.287 0.073 0.000 0.888 389 K CB 0.518 33.041 32.500 0.038 0.000 1.091 389 K HN 0.673 nan 8.250 nan 0.000 0.467 390 I N 3.916 124.507 120.570 0.036 0.000 2.359 390 I HA 0.112 4.281 4.170 -0.001 0.000 0.284 390 I C -0.237 175.879 176.117 -0.001 0.000 1.018 390 I CA -0.477 60.829 61.300 0.010 0.000 1.173 390 I CB 1.767 39.747 38.000 -0.034 0.000 1.326 390 I HN 0.467 nan 8.210 nan 0.000 0.462 391 T N 4.265 118.832 114.554 0.022 0.000 2.743 391 T HA 0.276 4.625 4.350 -0.001 0.000 0.293 391 T C 0.531 175.245 174.700 0.024 0.000 0.945 391 T CA -0.489 61.624 62.100 0.021 0.000 1.030 391 T CB 0.894 69.781 68.868 0.032 0.000 0.912 391 T HN 0.689 nan 8.240 nan 0.000 0.483 392 T N -0.639 113.913 114.554 -0.003 0.000 2.884 392 T HA 0.363 4.712 4.350 -0.001 0.000 0.277 392 T C 1.490 176.203 174.700 0.021 0.000 0.976 392 T CA -0.355 61.742 62.100 -0.005 0.000 0.956 392 T CB 0.991 69.821 68.868 -0.064 0.000 1.113 392 T HN 0.519 nan 8.240 nan 0.000 0.554 393 T N -1.416 113.142 114.554 0.006 0.000 3.086 393 T HA 0.280 4.629 4.350 -0.001 0.000 0.250 393 T C 0.804 175.518 174.700 0.022 0.000 1.074 393 T CA -0.439 61.654 62.100 -0.012 0.000 0.988 393 T CB -0.199 68.601 68.868 -0.113 0.000 0.988 393 T HN 0.491 nan 8.240 nan 0.000 0.530 394 I N 3.675 124.281 120.570 0.059 0.000 2.533 394 I HA 0.188 4.357 4.170 -0.001 0.000 0.284 394 I C 0.263 176.508 176.117 0.213 0.000 1.109 394 I CA -0.519 60.856 61.300 0.125 0.000 1.412 394 I CB 0.314 38.361 38.000 0.078 0.000 1.396 394 I HN 0.328 nan 8.210 nan 0.000 0.543 395 D N 6.702 127.188 120.400 0.143 0.000 2.313 395 D HA 0.040 4.679 4.640 -0.001 0.000 0.239 395 D C 0.829 177.142 176.300 0.021 0.000 1.142 395 D CA -0.290 53.751 54.000 0.068 0.000 0.847 395 D CB 1.231 42.041 40.800 0.015 0.000 1.082 395 D HN 0.627 nan 8.370 nan 0.000 0.480 396 Q N 4.343 124.019 119.800 -0.207 0.000 2.112 396 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 396 Q C 1.182 177.039 176.000 -0.239 0.000 0.987 396 Q CA 1.401 56.843 55.803 -0.603 0.000 0.858 396 Q CB 0.256 28.191 28.738 -1.340 0.000 0.905 396 Q HN 0.447 nan 8.270 nan 0.000 0.420 397 K N 0.045 120.349 120.400 -0.160 0.000 2.025 397 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 397 K C 2.160 178.740 176.600 -0.032 0.000 1.049 397 K CA 1.523 57.759 56.287 -0.086 0.000 0.933 397 K CB -0.114 32.345 32.500 -0.069 0.000 0.714 397 K HN 0.288 nan 8.250 nan 0.000 0.438 398 I N 0.276 120.837 120.570 -0.016 0.000 2.179 398 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 398 I C 2.636 178.773 176.117 0.032 0.000 1.088 398 I CA 1.264 62.567 61.300 0.005 0.000 1.357 398 I CB -0.434 37.560 38.000 -0.010 0.000 1.051 398 I HN 0.343 nan 8.210 nan 0.000 0.409 399 H N 0.234 119.298 119.070 -0.010 0.000 2.352 399 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 399 H C 2.503 177.825 175.328 -0.009 0.000 1.097 399 H CA 2.078 58.121 56.048 -0.007 0.000 1.311 399 H CB 0.199 29.980 29.762 0.031 0.000 1.377 399 H HN 0.295 nan 8.280 nan 0.000 0.504 400 S N 0.085 115.793 115.700 0.014 0.000 2.355 400 S HA -0.111 4.358 4.470 -0.001 0.000 0.222 400 S C 2.492 177.069 174.600 -0.037 0.000 1.031 400 S CA 1.337 59.526 58.200 -0.017 0.000 0.993 400 S CB -0.526 62.674 63.200 0.000 0.000 0.859 400 S HN 0.547 nan 8.310 nan 0.000 0.453 401 A N 1.653 124.464 122.820 -0.016 0.000 1.948 401 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 401 A C 2.302 179.889 177.584 0.006 0.000 1.177 401 A CA 2.044 54.088 52.037 0.012 0.000 0.636 401 A CB -0.824 18.195 19.000 0.032 0.000 0.815 401 A HN 0.691 nan 8.150 nan 0.000 0.449 402 M N -0.960 118.608 119.600 -0.053 0.000 2.159 402 M HA -0.182 4.297 4.480 -0.001 0.000 0.263 402 M C 2.275 178.536 176.300 -0.066 0.000 1.063 402 M CA 1.264 56.526 55.300 -0.062 0.000 1.110 402 M CB -0.350 32.189 32.600 -0.103 0.000 1.374 402 M HN 0.343 nan 8.290 nan 0.000 0.411 403 Q N -0.091 119.627 119.800 -0.137 0.000 2.079 403 Q HA -0.049 4.290 4.340 -0.001 0.000 0.200 403 Q C 2.250 178.266 176.000 0.025 0.000 0.974 403 Q CA 1.491 57.263 55.803 -0.051 0.000 0.840 403 Q CB -0.790 27.917 28.738 -0.052 0.000 0.898 403 Q HN 0.432 nan 8.270 nan 0.000 0.430 404 S N 1.262 116.975 115.700 0.022 0.000 2.382 404 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 404 S C 2.006 176.650 174.600 0.074 0.000 1.027 404 S CA 1.002 59.226 58.200 0.040 0.000 0.991 404 S CB -0.261 62.962 63.200 0.038 0.000 0.823 404 S HN 0.525 nan 8.310 nan 0.000 0.469 405 A N 0.749 123.642 122.820 0.122 0.000 1.883 405 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 405 A C 2.336 180.078 177.584 0.263 0.000 1.186 405 A CA 1.793 53.969 52.037 0.231 0.000 0.624 405 A CB -1.079 18.030 19.000 0.182 0.000 0.822 405 A HN 0.376 nan 8.150 nan 0.000 0.444 406 V N -0.469 119.581 119.914 0.228 0.000 2.515 406 V HA -0.070 4.049 4.120 -0.001 0.000 0.250 406 V C 2.717 178.910 176.094 0.165 0.000 1.058 406 V CA 2.030 64.495 62.300 0.275 0.000 1.064 406 V CB -0.586 31.378 31.823 0.234 0.000 0.675 406 V HN 0.606 nan 8.190 nan 0.000 0.461 407 A N -0.383 122.500 122.820 0.106 0.000 1.898 407 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 407 A C 1.903 179.491 177.584 0.005 0.000 1.181 407 A CA 1.833 53.904 52.037 0.057 0.000 0.620 407 A CB -0.537 18.485 19.000 0.037 0.000 0.819 407 A HN 0.604 nan 8.150 nan 0.000 0.442 408 D N -2.100 118.250 120.400 -0.083 0.000 2.289 408 D HA 0.001 4.640 4.640 -0.001 0.000 0.207 408 D C 0.470 176.522 176.300 -0.414 0.000 0.966 408 D CA 1.068 54.865 54.000 -0.337 0.000 0.868 408 D CB -0.064 40.379 40.800 -0.596 0.000 0.943 408 D HN 0.621 nan 8.370 nan 0.000 0.514 409 Y N -0.705 119.688 120.300 0.155 0.000 2.563 409 Y HA 0.325 4.874 4.550 -0.001 0.000 0.250 409 Y C 2.158 178.033 175.900 -0.043 0.000 1.126 409 Y CA -0.452 57.643 58.100 -0.009 0.000 1.231 409 Y CB 0.266 38.603 38.460 -0.205 0.000 1.288 409 Y HN -0.114 nan 8.280 nan 0.000 0.537 410 G N 1.023 109.928 108.800 0.175 0.000 2.505 410 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.220 410 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.220 410 G C 1.506 176.367 174.900 -0.065 0.000 1.145 410 G CA 1.809 46.916 45.100 0.012 0.000 0.761 410 G HN 0.634 nan 8.290 nan 0.000 0.571 411 Y N 0.447 120.727 120.300 -0.033 0.000 2.465 411 Y HA 0.097 4.646 4.550 -0.001 0.000 0.289 411 Y C 2.179 178.058 175.900 -0.034 0.000 1.150 411 Y CA 0.498 58.574 58.100 -0.040 0.000 1.293 411 Y CB -0.614 37.828 38.460 -0.031 0.000 0.977 411 Y HN 0.150 nan 8.280 nan 0.000 0.556 412 L N -0.334 120.418 121.223 -0.785 0.000 2.265 412 L HA -0.164 4.175 4.340 -0.001 0.000 0.215 412 L C 1.681 178.386 176.870 -0.275 0.000 1.117 412 L CA 0.493 54.987 54.840 -0.576 0.000 0.782 412 L CB -0.333 41.449 42.059 -0.461 0.000 0.914 412 L HN 0.322 nan 8.230 nan 0.000 0.441 413 L N -1.293 119.772 121.223 -0.263 0.000 2.446 413 L HA 0.080 4.419 4.340 -0.001 0.000 0.219 413 L C 0.471 177.229 176.870 -0.186 0.000 1.116 413 L CA 0.806 55.492 54.840 -0.257 0.000 0.844 413 L CB -0.580 41.248 42.059 -0.385 0.000 0.970 413 L HN 0.071 nan 8.230 nan 0.000 0.457 414 D N 1.051 121.382 120.400 -0.114 0.000 2.343 414 D HA 0.092 4.731 4.640 -0.001 0.000 0.255 414 D C 0.475 176.758 176.300 -0.028 0.000 1.187 414 D CA 0.154 54.124 54.000 -0.050 0.000 0.875 414 D CB 1.339 42.144 40.800 0.009 0.000 1.136 414 D HN 0.232 nan 8.370 nan 0.000 0.469 415 D N 0.808 121.195 120.400 -0.021 0.000 2.501 415 D HA 0.187 4.826 4.640 -0.001 0.000 0.224 415 D C 1.288 177.596 176.300 0.014 0.000 1.202 415 D CA -0.540 53.451 54.000 -0.014 0.000 0.829 415 D CB 0.350 41.127 40.800 -0.039 0.000 1.023 415 D HN 0.544 nan 8.370 nan 0.000 0.499 416 G N 0.629 109.447 108.800 0.030 0.000 2.175 416 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.244 416 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.244 416 G C 0.941 175.873 174.900 0.053 0.000 0.982 416 G CA 0.560 45.680 45.100 0.034 0.000 0.641 416 G HN 0.677 nan 8.290 nan 0.000 0.527 417 T N -1.754 112.856 114.554 0.093 0.000 3.176 417 T HA 0.602 4.951 4.350 -0.001 0.000 0.263 417 T C 1.449 176.255 174.700 0.178 0.000 1.021 417 T CA 1.215 63.403 62.100 0.146 0.000 0.905 417 T CB 0.773 69.765 68.868 0.207 0.000 1.057 417 T HN 2.342 nan 8.240 nan 0.000 0.558 418 G N 1.281 110.170 108.800 0.149 0.000 2.352 418 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.324 418 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.324 418 G C -1.189 173.828 174.900 0.195 0.000 1.249 418 G CA -1.044 44.142 45.100 0.143 0.000 1.053 418 G HN 0.491 nan 8.290 nan 0.000 0.492 419 R N -0.004 120.611 120.500 0.191 0.000 2.220 419 R HA 0.515 4.854 4.340 -0.001 0.000 0.340 419 R C -0.123 176.242 176.300 0.108 0.000 1.076 419 R CA -0.370 55.803 56.100 0.123 0.000 0.920 419 R CB 0.569 30.920 30.300 0.085 0.000 1.062 419 R HN 0.423 nan 8.270 nan 0.000 0.469 420 V N 5.238 125.105 119.914 -0.079 0.000 2.408 420 V HA 0.126 4.245 4.120 -0.001 0.000 0.267 420 V C 0.482 176.361 176.094 -0.359 0.000 1.047 420 V CA -0.256 61.816 62.300 -0.380 0.000 0.937 420 V CB 1.160 32.733 31.823 -0.416 0.000 0.999 420 V HN 0.719 nan 8.190 nan 0.000 0.472 421 E N 2.622 122.570 120.200 -0.420 0.000 2.359 421 E HA 0.678 5.027 4.350 -0.001 0.000 0.255 421 E C -0.738 175.551 176.600 -0.519 0.000 1.191 421 E CA -0.353 55.806 56.400 -0.401 0.000 0.952 421 E CB 2.285 31.703 29.700 -0.471 0.000 1.152 421 E HN 0.400 nan 8.360 nan 0.000 0.496 422 V N -0.833 118.901 119.914 -0.300 0.000 3.000 422 V HA 0.682 4.801 4.120 -0.001 0.000 0.300 422 V C -1.177 175.008 176.094 0.151 0.000 1.251 422 V CA -0.184 62.027 62.300 -0.147 0.000 0.972 422 V CB 2.136 33.783 31.823 -0.293 0.000 1.065 422 V HN 0.656 nan 8.190 nan 0.000 0.431 423 G N 3.693 112.662 108.800 0.281 0.000 2.662 423 G HA2 0.720 4.679 3.960 -0.001 0.000 0.302 423 G HA3 0.720 4.679 3.960 -0.001 0.000 0.302 423 G C -1.652 173.371 174.900 0.205 0.000 1.389 423 G CA -0.596 44.651 45.100 0.245 0.000 0.998 423 G HN 0.658 nan 8.290 nan 0.000 0.502 424 N N 0.425 119.253 118.700 0.213 0.000 2.369 424 N HA 0.446 5.185 4.740 -0.001 0.000 0.287 424 N C -1.359 174.291 175.510 0.232 0.000 1.067 424 N CA -0.346 52.835 53.050 0.219 0.000 0.888 424 N CB 2.786 41.418 38.487 0.243 0.000 1.616 424 N HN 0.277 nan 8.380 nan 0.000 0.482 425 V N 2.191 122.208 119.914 0.172 0.000 2.487 425 V HA 0.429 4.548 4.120 -0.001 0.000 0.298 425 V C -0.475 175.715 176.094 0.161 0.000 1.028 425 V CA -0.776 61.616 62.300 0.152 0.000 0.860 425 V CB 2.012 33.824 31.823 -0.017 0.000 0.991 425 V HN 0.479 nan 8.190 nan 0.000 0.427 426 L N 6.148 127.476 121.223 0.174 0.000 2.280 426 L HA 0.674 5.013 4.340 -0.001 0.000 0.287 426 L C -0.435 176.470 176.870 0.058 0.000 1.023 426 L CA 0.159 55.063 54.840 0.107 0.000 0.819 426 L CB 1.075 43.173 42.059 0.064 0.000 1.212 426 L HN 0.778 nan 8.230 nan 0.000 0.420 427 M N 4.059 123.682 119.600 0.038 0.000 2.456 427 M HA 0.348 4.827 4.480 -0.001 0.000 0.324 427 M C -1.002 175.287 176.300 -0.019 0.000 1.124 427 M CA -0.645 54.657 55.300 0.003 0.000 0.959 427 M CB 1.595 34.213 32.600 0.029 0.000 1.692 427 M HN 0.615 nan 8.290 nan 0.000 0.444 428 D N 2.908 123.274 120.400 -0.057 0.000 2.325 428 D HA 0.075 4.714 4.640 -0.001 0.000 0.251 428 D C 0.115 176.410 176.300 -0.008 0.000 1.196 428 D CA -0.019 53.947 54.000 -0.058 0.000 0.866 428 D CB 0.794 41.538 40.800 -0.093 0.000 1.101 428 D HN 0.637 nan 8.370 nan 0.000 0.476 429 N N 2.897 121.619 118.700 0.036 0.000 2.289 429 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 429 N C 1.137 176.725 175.510 0.130 0.000 1.016 429 N CA 0.938 54.051 53.050 0.105 0.000 0.872 429 N CB 0.145 38.713 38.487 0.134 0.000 0.973 429 N HN 0.531 nan 8.380 nan 0.000 0.433 430 Q N -1.065 118.762 119.800 0.045 0.000 2.398 430 Q HA 0.082 4.421 4.340 -0.001 0.000 0.204 430 Q C 1.606 177.444 176.000 -0.269 0.000 0.932 430 Q CA 0.922 56.739 55.803 0.024 0.000 0.916 430 Q CB 0.280 29.015 28.738 -0.004 0.000 1.024 430 Q HN 0.578 nan 8.270 nan 0.000 0.504 431 T N -7.155 107.255 114.554 -0.241 0.000 2.992 431 T HA 0.395 4.744 4.350 -0.001 0.000 0.255 431 T C 1.444 176.076 174.700 -0.113 0.000 0.938 431 T CA 0.397 62.289 62.100 -0.347 0.000 0.895 431 T CB 0.711 69.490 68.868 -0.148 0.000 1.221 431 T HN 0.209 nan 8.240 nan 0.000 0.512 432 G N 1.893 110.658 108.800 -0.058 0.000 2.199 432 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.254 432 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.254 432 G C 0.417 175.122 174.900 -0.324 0.000 0.982 432 G CA -0.055 45.011 45.100 -0.057 0.000 0.632 432 G HN 1.340 nan 8.290 nan 0.000 0.529 433 A N 0.291 122.802 122.820 -0.515 0.000 2.511 433 A HA 0.583 4.903 4.320 -0.001 0.000 0.242 433 A C 0.588 177.974 177.584 -0.331 0.000 1.069 433 A CA 0.273 51.863 52.037 -0.745 0.000 0.763 433 A CB 0.114 18.833 19.000 -0.469 0.000 1.001 433 A HN 0.808 nan 8.150 nan 0.000 0.498 434 I N 3.657 124.072 120.570 -0.257 0.000 2.322 434 I HA 0.052 4.221 4.170 -0.001 0.000 0.292 434 I C 0.770 176.905 176.117 0.030 0.000 1.060 434 I CA -0.018 61.261 61.300 -0.035 0.000 1.309 434 I CB 0.889 38.942 38.000 0.088 0.000 1.415 434 I HN 0.692 nan 8.210 nan 0.000 0.492 435 L N 6.097 127.344 121.223 0.040 0.000 2.270 435 L HA 0.283 4.622 4.340 -0.001 0.000 0.210 435 L C 1.091 178.058 176.870 0.162 0.000 1.104 435 L CA 0.142 55.014 54.840 0.054 0.000 0.804 435 L CB -0.435 41.614 42.059 -0.018 0.000 0.937 435 L HN 0.765 nan 8.230 nan 0.000 0.450 436 G N -0.530 108.437 108.800 0.278 0.000 2.451 436 G HA2 0.491 4.450 3.960 -0.001 0.000 0.292 436 G HA3 0.491 4.450 3.960 -0.001 0.000 0.292 436 G C -1.804 173.432 174.900 0.560 0.000 1.427 436 G CA -0.394 44.977 45.100 0.452 0.000 0.792 436 G HN -0.017 nan 8.290 nan 0.000 0.498 437 F N -2.275 117.967 119.950 0.486 0.000 2.807 437 F HA 0.771 5.297 4.527 -0.001 0.000 0.316 437 F C -1.703 174.219 175.800 0.204 0.000 1.162 437 F CA -1.402 56.779 58.000 0.301 0.000 0.910 437 F CB 1.368 40.588 39.000 0.368 0.000 1.314 437 F HN 0.515 nan 8.300 nan 0.000 0.454 438 V N 1.473 121.589 119.914 0.337 0.000 2.444 438 V HA 0.559 4.678 4.120 -0.001 0.000 0.294 438 V C 0.562 176.802 176.094 0.243 0.000 1.022 438 V CA 0.069 62.470 62.300 0.168 0.000 0.850 438 V CB 1.267 33.200 31.823 0.183 0.000 0.992 438 V HN 1.189 nan 8.190 nan 0.000 0.426 439 G N 2.716 111.489 108.800 -0.045 0.000 2.683 439 G HA2 0.538 4.497 3.960 -0.001 0.000 0.213 439 G HA3 0.538 4.497 3.960 -0.001 0.000 0.213 439 G C 0.525 175.192 174.900 -0.387 0.000 1.142 439 G CA 0.643 45.407 45.100 -0.559 0.000 0.793 439 G HN 1.219 nan 8.290 nan 0.000 0.534 440 G N -1.465 107.323 108.800 -0.021 0.000 2.313 440 G HA2 0.256 4.215 3.960 -0.001 0.000 0.296 440 G HA3 0.256 4.215 3.960 -0.001 0.000 0.296 440 G C 0.222 175.281 174.900 0.265 0.000 1.356 440 G CA -0.684 44.592 45.100 0.294 0.000 0.833 440 G HN -0.098 nan 8.290 nan 0.000 0.552 441 R N -0.215 120.394 120.500 0.182 0.000 2.152 441 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 441 R C 0.710 177.123 176.300 0.189 0.000 1.117 441 R CA 1.403 57.580 56.100 0.128 0.000 0.981 441 R CB -0.434 29.901 30.300 0.058 0.000 0.870 441 R HN 0.626 nan 8.270 nan 0.000 0.451 442 N N -1.393 117.470 118.700 0.273 0.000 4.101 442 N HA -0.093 4.646 4.740 -0.001 0.000 0.182 442 N C -0.089 175.542 175.510 0.202 0.000 1.306 442 N CA -0.160 53.024 53.050 0.224 0.000 0.883 442 N CB -0.146 38.418 38.487 0.128 0.000 1.686 442 N HN -0.083 nan 8.380 nan 0.000 0.801 443 Y N 2.347 122.681 120.300 0.056 0.000 2.096 443 Y HA -0.420 4.129 4.550 -0.002 0.000 0.276 443 Y C 2.140 177.984 175.900 -0.094 0.000 1.209 443 Y CA 2.213 60.178 58.100 -0.225 0.000 1.137 443 Y CB 0.195 38.375 38.460 -0.466 0.000 0.956 443 Y HN 0.626 nan 8.280 nan 0.000 0.506 444 Q N 0.136 119.956 119.800 0.033 0.000 2.077 444 Q HA -0.254 4.085 4.340 -0.001 0.000 0.206 444 Q C 2.072 178.032 176.000 -0.066 0.000 0.989 444 Q CA 2.306 58.101 55.803 -0.013 0.000 0.853 444 Q CB -0.654 28.111 28.738 0.046 0.000 0.907 444 Q HN 0.681 nan 8.270 nan 0.000 0.418 445 E N 0.349 120.534 120.200 -0.024 0.000 2.158 445 E HA -0.011 4.338 4.350 -0.001 0.000 0.191 445 E C 0.563 177.142 176.600 -0.035 0.000 0.982 445 E CA 0.243 56.633 56.400 -0.017 0.000 0.823 445 E CB 0.266 29.980 29.700 0.022 0.000 0.766 445 E HN 0.126 nan 8.360 nan 0.000 0.468 446 N N -0.236 118.438 118.700 -0.044 0.000 2.369 446 N HA 0.063 4.802 4.740 -0.001 0.000 0.287 446 N C -0.799 174.626 175.510 -0.142 0.000 1.067 446 N CA -0.081 52.948 53.050 -0.035 0.000 0.888 446 N CB 1.731 40.285 38.487 0.111 0.000 1.616 446 N HN -0.220 nan 8.380 nan 0.000 0.482 447 Q N 0.497 120.137 119.800 -0.266 0.000 2.282 447 Q HA 0.335 4.674 4.340 -0.001 0.000 0.206 447 Q C -0.397 175.601 176.000 -0.004 0.000 0.878 447 Q CA -0.158 55.389 55.803 -0.426 0.000 0.944 447 Q CB 0.200 28.476 28.738 -0.771 0.000 1.100 447 Q HN 0.517 nan 8.270 nan 0.000 0.509 448 N N 2.492 121.199 118.700 0.011 0.000 2.359 448 N HA -0.089 4.650 4.740 -0.001 0.000 0.261 448 N C -0.378 175.123 175.510 -0.015 0.000 1.267 448 N CA 0.371 53.372 53.050 -0.082 0.000 0.864 448 N CB 0.324 38.642 38.487 -0.281 0.000 1.063 448 N HN 0.173 nan 8.380 nan 0.000 0.474 449 N N 1.838 120.563 118.700 0.042 0.000 2.439 449 N HA 0.016 4.755 4.740 -0.001 0.000 0.243 449 N C 0.146 175.569 175.510 -0.143 0.000 1.088 449 N CA -0.082 53.031 53.050 0.104 0.000 0.940 449 N CB 0.097 38.731 38.487 0.246 0.000 1.180 449 N HN 0.416 nan 8.380 nan 0.000 0.505 450 H N 1.580 120.651 119.070 0.002 0.000 2.555 450 H HA 0.151 4.706 4.556 -0.002 0.000 0.269 450 H C 1.483 176.737 175.328 -0.123 0.000 0.988 450 H CA 0.899 56.882 56.048 -0.110 0.000 1.178 450 H CB 0.621 30.368 29.762 -0.024 0.000 1.373 450 H HN 0.654 nan 8.280 nan 0.000 0.588 451 A N -0.346 122.501 122.820 0.046 0.000 1.943 451 A HA 0.064 4.383 4.320 -0.001 0.000 0.213 451 A C 1.221 178.592 177.584 -0.354 0.000 1.181 451 A CA 0.768 52.743 52.037 -0.103 0.000 0.653 451 A CB -0.058 18.941 19.000 -0.002 0.000 0.833 451 A HN 0.346 nan 8.150 nan 0.000 0.451 452 F N -1.281 118.577 119.950 -0.153 0.000 2.752 452 F HA 0.195 4.721 4.527 -0.002 0.000 0.310 452 F C 1.340 177.075 175.800 -0.108 0.000 1.097 452 F CA 0.011 57.922 58.000 -0.148 0.000 1.238 452 F CB 0.739 39.616 39.000 -0.205 0.000 1.061 452 F HN 0.090 nan 8.300 nan 0.000 0.591 453 D N -0.670 119.747 120.400 0.028 0.000 2.716 453 D HA 0.057 4.696 4.640 -0.001 0.000 0.273 453 D C 0.904 177.145 176.300 -0.097 0.000 1.024 453 D CA 0.979 54.964 54.000 -0.026 0.000 0.944 453 D CB -0.409 40.374 40.800 -0.028 0.000 1.186 453 D HN 0.042 nan 8.370 nan 0.000 0.485 454 T N 0.214 114.658 114.554 -0.182 0.000 2.918 454 T HA 0.408 4.757 4.350 -0.001 0.000 0.302 454 T C 0.149 174.712 174.700 -0.228 0.000 1.045 454 T CA -0.347 61.613 62.100 -0.234 0.000 1.114 454 T CB 1.551 70.215 68.868 -0.340 0.000 0.965 454 T HN -0.187 nan 8.240 nan 0.000 0.540 455 K N 2.307 122.606 120.400 -0.168 0.000 2.463 455 K HA 0.488 4.807 4.320 -0.001 0.000 0.255 455 K C -0.433 176.133 176.600 -0.057 0.000 0.942 455 K CA -0.964 55.276 56.287 -0.079 0.000 0.814 455 K CB 1.591 34.070 32.500 -0.035 0.000 1.122 455 K HN 0.432 nan 8.250 nan 0.000 0.425 456 R N 0.526 121.045 120.500 0.032 0.000 2.837 456 R HA 0.286 4.625 4.340 -0.001 0.000 0.271 456 R C -0.468 175.990 176.300 0.263 0.000 0.993 456 R CA -0.918 55.271 56.100 0.148 0.000 0.931 456 R CB 1.995 32.382 30.300 0.146 0.000 1.206 456 R HN 0.596 nan 8.270 nan 0.000 0.474 457 S N 2.332 118.160 115.700 0.213 0.000 2.546 457 S HA 0.068 4.537 4.470 -0.001 0.000 0.290 457 S C -1.343 173.348 174.600 0.152 0.000 1.290 457 S CA -0.867 57.401 58.200 0.114 0.000 1.069 457 S CB 0.426 63.678 63.200 0.087 0.000 0.846 457 S HN 0.320 nan 8.310 nan 0.000 0.495 458 P HA 0.157 nan 4.420 nan 0.000 0.241 458 P C 0.936 177.981 177.300 -0.426 0.000 1.191 458 P CA 0.992 63.556 63.100 -0.893 0.000 0.771 458 P CB -0.485 30.472 31.700 -1.238 0.000 0.929 459 A N 1.233 123.971 122.820 -0.137 0.000 5.481 459 A HA -0.351 3.968 4.320 -0.001 0.000 0.318 459 A C 2.072 179.636 177.584 -0.034 0.000 1.837 459 A CA 2.853 54.876 52.037 -0.024 0.000 0.717 459 A CB -2.482 16.573 19.000 0.091 0.000 1.349 459 A HN 0.392 nan 8.150 nan 0.000 0.388 460 S N -0.545 115.178 115.700 0.039 0.000 2.389 460 S HA -0.264 4.205 4.470 -0.001 0.000 0.231 460 S C 1.856 176.487 174.600 0.052 0.000 1.052 460 S CA 3.409 61.648 58.200 0.063 0.000 1.053 460 S CB -1.855 61.409 63.200 0.107 0.000 0.886 460 S HN 2.534 nan 8.310 nan 0.000 0.456 461 T N -1.240 113.343 114.554 0.049 0.000 3.077 461 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 461 T C 1.764 176.589 174.700 0.207 0.000 1.146 461 T CA 1.695 63.891 62.100 0.160 0.000 1.091 461 T CB -1.240 67.703 68.868 0.125 0.000 0.892 461 T HN 0.634 nan 8.240 nan 0.000 0.533 462 T N 0.582 115.147 114.554 0.018 0.000 2.915 462 T HA -0.034 4.315 4.350 -0.001 0.000 0.269 462 T C 1.846 176.481 174.700 -0.109 0.000 1.071 462 T CA 1.104 63.161 62.100 -0.073 0.000 1.132 462 T CB -0.381 68.364 68.868 -0.206 0.000 0.878 462 T HN 0.560 nan 8.240 nan 0.000 0.479 463 K N 1.042 121.394 120.400 -0.080 0.000 2.057 463 K HA -0.000 4.319 4.320 -0.001 0.000 0.207 463 K C -0.594 175.899 176.600 -0.178 0.000 1.049 463 K CA 1.574 57.744 56.287 -0.195 0.000 0.931 463 K CB -0.848 31.585 32.500 -0.111 0.000 0.714 463 K HN 0.377 nan 8.250 nan 0.000 0.440 464 P HA -0.107 nan 4.420 nan 0.000 0.219 464 P C 1.036 178.245 177.300 -0.151 0.000 1.150 464 P CA 1.089 64.184 63.100 -0.008 0.000 0.814 464 P CB 0.117 31.812 31.700 -0.007 0.000 0.787 465 L N -1.953 119.164 121.223 -0.177 0.000 2.162 465 L HA 0.020 4.359 4.340 -0.001 0.000 0.205 465 L C 2.305 179.133 176.870 -0.070 0.000 1.086 465 L CA 0.917 55.675 54.840 -0.136 0.000 0.778 465 L CB -0.610 41.356 42.059 -0.155 0.000 0.928 465 L HN -0.077 nan 8.230 nan 0.000 0.446 466 L N -1.551 119.576 121.223 -0.160 0.000 2.463 466 L HA 0.213 4.552 4.340 -0.001 0.000 0.219 466 L C 1.882 178.650 176.870 -0.170 0.000 1.088 466 L CA 0.784 55.520 54.840 -0.173 0.000 0.849 466 L CB 0.207 42.111 42.059 -0.257 0.000 1.012 466 L HN 0.142 nan 8.230 nan 0.000 0.468 467 A N -1.646 121.028 122.820 -0.243 0.000 2.083 467 A HA 0.098 4.417 4.320 -0.001 0.000 0.209 467 A C 1.591 179.051 177.584 -0.207 0.000 1.969 467 A CA 0.193 52.074 52.037 -0.261 0.000 0.933 467 A CB -0.787 17.952 19.000 -0.435 0.000 1.304 467 A HN 0.238 nan 8.150 nan 0.000 0.621 468 Y N 1.185 121.465 120.300 -0.032 0.000 2.224 468 Y HA -0.040 4.509 4.550 -0.002 0.000 0.289 468 Y C 2.680 178.524 175.900 -0.094 0.000 1.146 468 Y CA 0.726 58.791 58.100 -0.057 0.000 1.182 468 Y CB -1.299 37.128 38.460 -0.056 0.000 0.983 468 Y HN 0.332 nan 8.280 nan 0.000 0.524 469 G N 0.055 108.858 108.800 0.005 0.000 2.402 469 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 469 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 469 G C 1.717 176.629 174.900 0.019 0.000 1.162 469 G CA 0.987 46.030 45.100 -0.095 0.000 0.777 469 G HN 0.401 nan 8.290 nan 0.000 0.539 470 I N 1.356 121.909 120.570 -0.030 0.000 2.252 470 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 470 I C 3.284 179.342 176.117 -0.099 0.000 1.102 470 I CA 0.929 62.091 61.300 -0.229 0.000 1.385 470 I CB -0.274 37.441 38.000 -0.476 0.000 1.064 470 I HN 0.232 nan 8.210 nan 0.000 0.414 471 A N 1.116 123.918 122.820 -0.031 0.000 1.933 471 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 471 A C 2.283 179.863 177.584 -0.006 0.000 1.175 471 A CA 1.510 53.550 52.037 0.006 0.000 0.628 471 A CB -0.785 18.242 19.000 0.045 0.000 0.814 471 A HN 0.392 nan 8.150 nan 0.000 0.444 472 I N -0.672 119.887 120.570 -0.018 0.000 2.315 472 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 472 I C 2.112 178.246 176.117 0.028 0.000 1.117 472 I CA 1.695 62.959 61.300 -0.060 0.000 1.404 472 I CB -0.259 37.697 38.000 -0.072 0.000 1.071 472 I HN 0.299 nan 8.210 nan 0.000 0.419 473 D N 0.166 120.616 120.400 0.084 0.000 2.224 473 D HA -0.156 4.483 4.640 -0.001 0.000 0.205 473 D C 1.907 178.303 176.300 0.159 0.000 0.965 473 D CA 0.923 55.023 54.000 0.166 0.000 0.852 473 D CB 0.188 41.153 40.800 0.275 0.000 0.947 473 D HN 0.167 nan 8.370 nan 0.000 0.494 474 Q N -0.636 119.237 119.800 0.122 0.000 2.280 474 Q HA 0.200 4.539 4.340 -0.001 0.000 0.202 474 Q C 1.025 177.109 176.000 0.140 0.000 0.903 474 Q CA 0.520 56.401 55.803 0.130 0.000 0.948 474 Q CB 0.842 29.640 28.738 0.100 0.000 1.058 474 Q HN 0.373 nan 8.270 nan 0.000 0.493 475 G N 1.210 110.110 108.800 0.166 0.000 2.160 475 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.251 475 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.251 475 G C 0.600 175.690 174.900 0.316 0.000 1.008 475 G CA 0.418 45.678 45.100 0.268 0.000 0.724 475 G HN 0.428 nan 8.290 nan 0.000 0.514 476 L N -0.994 120.329 121.223 0.166 0.000 2.616 476 L HA 0.534 4.873 4.340 -0.001 0.000 0.229 476 L C 1.279 178.173 176.870 0.040 0.000 1.110 476 L CA 0.846 55.780 54.840 0.157 0.000 0.884 476 L CB -0.083 42.032 42.059 0.093 0.000 1.115 476 L HN 0.645 nan 8.230 nan 0.000 0.481 477 M N -2.598 116.822 119.600 -0.301 0.000 2.833 477 M HA 0.738 5.217 4.480 -0.001 0.000 0.270 477 M C -1.023 174.426 176.300 -1.419 0.000 1.209 477 M CA -0.659 54.193 55.300 -0.746 0.000 0.826 477 M CB 1.782 34.205 32.600 -0.294 0.000 1.657 477 M HN -0.175 nan 8.290 nan 0.000 0.492 478 G N -0.081 107.764 108.800 -1.593 0.000 2.730 478 G HA2 0.526 4.485 3.960 -0.001 0.000 0.289 478 G HA3 0.526 4.485 3.960 -0.001 0.000 0.289 478 G C 0.270 174.847 174.900 -0.538 0.000 1.341 478 G CA -0.266 43.980 45.100 -1.423 0.000 0.932 478 G HN 1.102 nan 8.290 nan 0.000 0.481 479 S N -0.787 114.735 115.700 -0.297 0.000 2.419 479 S HA -0.088 4.381 4.470 -0.001 0.000 0.235 479 S C 0.925 175.436 174.600 -0.150 0.000 1.019 479 S CA 1.705 59.814 58.200 -0.152 0.000 0.982 479 S CB -0.002 63.191 63.200 -0.013 0.000 0.789 479 S HN 0.506 nan 8.310 nan 0.000 0.490 480 E N 1.185 121.306 120.200 -0.131 0.000 2.558 480 E HA 0.213 4.562 4.350 -0.001 0.000 0.205 480 E C -0.298 176.283 176.600 -0.032 0.000 1.006 480 E CA -0.096 56.255 56.400 -0.082 0.000 0.961 480 E CB 0.420 30.072 29.700 -0.080 0.000 1.044 480 E HN 0.391 nan 8.360 nan 0.000 0.465 481 T N 2.187 116.714 114.554 -0.046 0.000 2.939 481 T HA 0.012 4.361 4.350 -0.001 0.000 0.319 481 T C 0.634 175.331 174.700 -0.005 0.000 1.082 481 T CA 0.334 62.438 62.100 0.007 0.000 1.133 481 T CB 0.574 69.401 68.868 -0.068 0.000 1.019 481 T HN -0.013 nan 8.240 nan 0.000 0.548 482 I N 3.544 124.152 120.570 0.065 0.000 2.385 482 I HA 0.385 4.554 4.170 -0.001 0.000 0.294 482 I C -0.003 176.122 176.117 0.013 0.000 0.988 482 I CA -0.490 60.844 61.300 0.056 0.000 1.265 482 I CB 0.975 39.096 38.000 0.202 0.000 1.388 482 I HN 0.453 nan 8.210 nan 0.000 0.480 483 L N 3.850 125.049 121.223 -0.041 0.000 2.341 483 L HA 0.410 4.749 4.340 -0.001 0.000 0.267 483 L C 0.394 177.201 176.870 -0.106 0.000 1.009 483 L CA -0.487 54.326 54.840 -0.045 0.000 0.819 483 L CB 1.717 43.793 42.059 0.027 0.000 1.323 483 L HN 0.500 nan 8.230 nan 0.000 0.425 484 S N 0.771 116.390 115.700 -0.134 0.000 2.528 484 S HA 0.159 4.628 4.470 -0.001 0.000 0.277 484 S C 0.457 175.059 174.600 0.004 0.000 1.297 484 S CA -0.175 57.959 58.200 -0.109 0.000 1.052 484 S CB 0.037 63.108 63.200 -0.214 0.000 0.917 484 S HN 0.759 nan 8.310 nan 0.000 0.492 485 N N 3.542 122.126 118.700 -0.193 0.000 2.238 485 N HA 0.094 4.833 4.740 -0.001 0.000 0.235 485 N C -1.121 174.213 175.510 -0.294 0.000 1.209 485 N CA -0.209 52.664 53.050 -0.295 0.000 0.879 485 N CB 0.231 38.301 38.487 -0.696 0.000 1.136 485 N HN 0.604 nan 8.380 nan 0.000 0.517 486 Y N 1.841 122.037 120.300 -0.173 0.000 2.497 486 Y HA 0.150 4.699 4.550 -0.001 0.000 0.334 486 Y C -1.746 174.115 175.900 -0.065 0.000 1.199 486 Y CA -1.132 56.884 58.100 -0.139 0.000 1.425 486 Y CB 0.137 38.514 38.460 -0.138 0.000 1.291 486 Y HN 0.182 nan 8.280 nan 0.000 0.562 487 P HA -0.011 nan 4.420 nan 0.000 0.265 487 P C -0.349 176.973 177.300 0.036 0.000 1.187 487 P CA 0.358 63.474 63.100 0.027 0.000 0.766 487 P CB 0.679 32.393 31.700 0.023 0.000 0.820 488 T N 1.745 116.256 114.554 -0.072 0.000 2.830 488 T HA 0.357 4.706 4.350 -0.001 0.000 0.322 488 T C -1.422 173.090 174.700 -0.314 0.000 1.501 488 T CA -0.715 61.318 62.100 -0.111 0.000 1.036 488 T CB 0.645 69.503 68.868 -0.016 0.000 1.379 488 T HN 0.171 nan 8.240 nan 0.000 0.493 489 N N 0.950 119.479 118.700 -0.285 0.000 2.404 489 N HA 0.592 5.331 4.740 -0.001 0.000 0.297 489 N C -0.710 174.561 175.510 -0.398 0.000 1.163 489 N CA -0.510 52.355 53.050 -0.308 0.000 0.864 489 N CB 0.775 39.205 38.487 -0.096 0.000 1.247 489 N HN 0.411 nan 8.380 nan 0.000 0.510 490 F N 0.892 120.726 119.950 -0.193 0.000 2.485 490 F HA 0.169 4.695 4.527 -0.002 0.000 0.327 490 F C 1.871 177.644 175.800 -0.045 0.000 1.203 490 F CA -0.330 57.589 58.000 -0.136 0.000 1.295 490 F CB 0.160 39.105 39.000 -0.093 0.000 1.191 490 F HN 0.609 nan 8.300 nan 0.000 0.588 491 A N 1.374 124.330 122.820 0.226 0.000 1.978 491 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 491 A C 1.874 179.520 177.584 0.103 0.000 1.170 491 A CA 1.832 53.951 52.037 0.137 0.000 0.636 491 A CB -1.070 18.005 19.000 0.125 0.000 0.810 491 A HN 0.786 nan 8.150 nan 0.000 0.448 492 N N -0.819 117.947 118.700 0.109 0.000 2.571 492 N HA 0.185 4.924 4.740 -0.001 0.000 0.189 492 N C 1.071 176.626 175.510 0.075 0.000 1.154 492 N CA 1.645 54.740 53.050 0.076 0.000 0.907 492 N CB -0.335 38.182 38.487 0.049 0.000 0.977 492 N HN 0.803 nan 8.380 nan 0.000 0.449 493 G N -0.328 108.523 108.800 0.085 0.000 2.317 493 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.227 493 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.227 493 G C -0.209 174.730 174.900 0.065 0.000 1.042 493 G CA -0.030 45.106 45.100 0.060 0.000 0.623 493 G HN 0.560 nan 8.290 nan 0.000 0.509 494 N N 3.655 122.422 118.700 0.112 0.000 2.412 494 N HA 0.389 5.128 4.740 -0.001 0.000 0.258 494 N C -2.317 173.254 175.510 0.101 0.000 1.236 494 N CA -0.439 52.690 53.050 0.133 0.000 0.882 494 N CB 1.034 39.636 38.487 0.193 0.000 1.066 494 N HN 0.258 nan 8.380 nan 0.000 0.465 495 P HA 0.066 nan 4.420 nan 0.000 0.275 495 P C -0.309 176.919 177.300 -0.120 0.000 1.227 495 P CA 0.138 63.195 63.100 -0.071 0.000 0.781 495 P CB 0.851 32.536 31.700 -0.024 0.000 0.906 496 I N 3.837 124.170 120.570 -0.394 0.000 2.452 496 I HA 0.111 4.281 4.170 -0.001 0.000 0.287 496 I C 0.991 177.039 176.117 -0.115 0.000 1.079 496 I CA 0.310 61.315 61.300 -0.492 0.000 1.387 496 I CB 0.068 37.525 38.000 -0.905 0.000 1.404 496 I HN 0.159 nan 8.210 nan 0.000 0.522 497 M N 6.749 126.379 119.600 0.051 0.000 2.777 497 M HA 0.381 4.861 4.480 -0.001 0.000 0.307 497 M C -0.972 175.474 176.300 0.244 0.000 1.228 497 M CA -0.772 54.608 55.300 0.133 0.000 0.871 497 M CB 1.899 34.566 32.600 0.112 0.000 1.721 497 M HN 0.419 nan 8.290 nan 0.000 0.487 498 Y N 0.670 121.047 120.300 0.128 0.000 2.301 498 Y HA 0.534 5.083 4.550 -0.001 0.000 0.325 498 Y C 0.090 176.014 175.900 0.041 0.000 1.103 498 Y CA 0.242 58.405 58.100 0.105 0.000 1.182 498 Y CB 0.641 39.228 38.460 0.211 0.000 1.139 498 Y HN 1.059 nan 8.280 nan 0.000 0.443 499 A N 3.978 126.585 122.820 -0.354 0.000 5.483 499 A HA -0.375 3.944 4.320 -0.001 0.000 0.309 499 A C 0.862 178.394 177.584 -0.086 0.000 1.898 499 A CA 1.683 53.549 52.037 -0.284 0.000 0.716 499 A CB -1.465 17.272 19.000 -0.438 0.000 1.309 499 A HN 0.841 nan 8.150 nan 0.000 0.380 500 N N 0.609 119.277 118.700 -0.053 0.000 2.370 500 N HA 0.156 4.895 4.740 -0.001 0.000 0.198 500 N C 0.144 175.702 175.510 0.080 0.000 1.156 500 N CA 1.005 54.065 53.050 0.016 0.000 0.839 500 N CB 0.025 38.517 38.487 0.008 0.000 0.989 500 N HN 0.719 nan 8.380 nan 0.000 0.468 501 S N -0.049 115.747 115.700 0.160 0.000 2.475 501 S HA 0.302 4.771 4.470 -0.001 0.000 0.298 501 S C 0.891 175.625 174.600 0.223 0.000 1.119 501 S CA -0.572 57.773 58.200 0.241 0.000 1.085 501 S CB 1.725 65.201 63.200 0.460 0.000 1.028 501 S HN -0.016 nan 8.310 nan 0.000 0.489 502 K N 2.449 122.929 120.400 0.133 0.000 2.426 502 K HA 0.338 4.657 4.320 -0.001 0.000 0.193 502 K C 0.712 177.333 176.600 0.035 0.000 1.028 502 K CA 0.538 56.869 56.287 0.073 0.000 1.047 502 K CB 0.212 32.734 32.500 0.037 0.000 0.821 502 K HN 0.898 nan 8.250 nan 0.000 0.513 503 G N -0.502 108.312 108.800 0.025 0.000 2.334 503 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.566 503 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.566 503 G C -0.087 174.631 174.900 -0.303 0.000 1.413 503 G CA -0.438 44.551 45.100 -0.186 0.000 0.993 503 G HN 0.057 nan 8.290 nan 0.000 0.642 504 T N -1.974 112.251 114.554 -0.548 0.000 1.812 504 T HA 0.892 5.241 4.350 -0.001 0.000 0.173 504 T C 1.123 175.393 174.700 -0.717 0.000 0.710 504 T CA 0.943 62.722 62.100 -0.534 0.000 1.065 504 T CB 0.992 69.498 68.868 -0.604 0.000 3.214 504 T HN 2.270 nan 8.240 nan 0.000 0.403 505 G N 0.707 108.986 108.800 -0.867 0.000 3.085 505 G HA2 0.565 4.524 3.960 -0.001 0.000 0.264 505 G HA3 0.565 4.524 3.960 -0.001 0.000 0.264 505 G C -0.777 173.581 174.900 -0.904 0.000 1.206 505 G CA -0.956 43.314 45.100 -1.384 0.000 0.809 505 G HN 0.534 nan 8.290 nan 0.000 0.592 506 M N 1.342 120.572 119.600 -0.616 0.000 2.249 506 M HA 0.384 4.863 4.480 -0.001 0.000 0.340 506 M C 0.277 176.414 176.300 -0.272 0.000 1.166 506 M CA 0.462 55.580 55.300 -0.303 0.000 1.115 506 M CB 0.022 32.547 32.600 -0.124 0.000 1.606 506 M HN 0.670 nan 8.290 nan 0.000 0.448 507 M N 0.246 119.719 119.600 -0.211 0.000 2.622 507 M HA 0.619 5.098 4.480 -0.001 0.000 0.276 507 M C -0.203 176.029 176.300 -0.113 0.000 1.265 507 M CA -1.012 54.180 55.300 -0.180 0.000 0.850 507 M CB 1.813 34.272 32.600 -0.236 0.000 1.720 507 M HN 0.622 nan 8.290 nan 0.000 0.465 508 T N -0.597 113.901 114.554 -0.092 0.000 2.860 508 T HA 0.199 4.548 4.350 -0.001 0.000 0.299 508 T C 0.963 175.598 174.700 -0.108 0.000 1.045 508 T CA -0.699 61.352 62.100 -0.083 0.000 1.071 508 T CB 0.883 69.710 68.868 -0.068 0.000 0.985 508 T HN 0.676 nan 8.240 nan 0.000 0.537 509 L N 2.644 123.775 121.223 -0.153 0.000 2.034 509 L HA -0.031 4.308 4.340 -0.001 0.000 0.217 509 L C 2.613 179.365 176.870 -0.197 0.000 1.077 509 L CA 2.664 57.348 54.840 -0.260 0.000 0.769 509 L CB -1.669 40.225 42.059 -0.274 0.000 0.890 509 L HN 1.027 nan 8.230 nan 0.000 0.435 510 G N -1.605 107.132 108.800 -0.106 0.000 2.440 510 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 510 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 510 G C 1.517 176.435 174.900 0.029 0.000 1.154 510 G CA 0.836 45.914 45.100 -0.037 0.000 0.767 510 G HN 0.583 nan 8.290 nan 0.000 0.552 511 E N 0.409 120.631 120.200 0.038 0.000 2.046 511 E HA 0.056 4.405 4.350 -0.001 0.000 0.190 511 E C 2.777 179.495 176.600 0.196 0.000 0.982 511 E CA 0.862 57.343 56.400 0.135 0.000 0.800 511 E CB -0.270 29.453 29.700 0.038 0.000 0.756 511 E HN 0.297 nan 8.360 nan 0.000 0.449 512 A N 1.023 123.892 122.820 0.083 0.000 1.940 512 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 512 A C 2.158 179.830 177.584 0.147 0.000 1.176 512 A CA 1.210 53.334 52.037 0.146 0.000 0.631 512 A CB -0.565 18.429 19.000 -0.010 0.000 0.814 512 A HN 0.336 nan 8.150 nan 0.000 0.446 513 L N -0.961 120.287 121.223 0.042 0.000 2.049 513 L HA -0.138 4.201 4.340 -0.001 0.000 0.203 513 L C 2.361 179.291 176.870 0.100 0.000 1.074 513 L CA 1.451 56.334 54.840 0.072 0.000 0.749 513 L CB -0.555 41.503 42.059 -0.002 0.000 0.907 513 L HN 0.480 nan 8.230 nan 0.000 0.439 514 N N -1.077 117.690 118.700 0.112 0.000 2.149 514 N HA -0.229 4.510 4.740 -0.001 0.000 0.188 514 N C 1.580 177.079 175.510 -0.018 0.000 1.019 514 N CA 1.252 54.340 53.050 0.063 0.000 0.857 514 N CB -0.060 38.477 38.487 0.083 0.000 0.997 514 N HN 0.246 nan 8.380 nan 0.000 0.426 515 Y N 0.150 120.427 120.300 -0.038 0.000 2.517 515 Y HA 0.138 4.687 4.550 -0.001 0.000 0.281 515 Y C 1.207 176.948 175.900 -0.264 0.000 1.125 515 Y CA 0.095 58.079 58.100 -0.193 0.000 1.283 515 Y CB 0.356 38.575 38.460 -0.401 0.000 1.042 515 Y HN -0.155 nan 8.280 nan 0.000 0.547 516 S N -0.791 114.929 115.700 0.033 0.000 3.812 516 S HA -0.204 4.266 4.470 -0.001 0.000 0.341 516 S C -0.203 174.352 174.600 -0.076 0.000 1.057 516 S CA -0.140 58.099 58.200 0.065 0.000 1.015 516 S CB -1.629 61.652 63.200 0.135 0.000 0.893 516 S HN 0.486 nan 8.310 nan 0.000 0.476 517 W N 1.330 122.491 121.300 -0.232 0.000 2.079 517 W HA 0.333 4.993 4.660 -0.001 0.000 0.354 517 W C 1.567 178.028 176.519 -0.096 0.000 1.302 517 W CA -0.232 56.834 57.345 -0.466 0.000 1.281 517 W CB 0.225 29.471 29.460 -0.356 0.000 1.165 517 W HN 0.246 nan 8.180 nan 0.000 0.603 518 N N 0.565 119.431 118.700 0.277 0.000 2.439 518 N HA 0.001 4.740 4.740 -0.001 0.000 0.176 518 N C 1.730 177.340 175.510 0.167 0.000 1.029 518 N CA 0.721 53.909 53.050 0.229 0.000 0.886 518 N CB -0.137 38.488 38.487 0.230 0.000 1.057 518 N HN 0.391 nan 8.380 nan 0.000 0.437 519 I N 1.932 122.566 120.570 0.107 0.000 2.151 519 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 519 I C -0.735 175.520 176.117 0.229 0.000 1.080 519 I CA 1.504 62.824 61.300 0.034 0.000 1.339 519 I CB -1.571 36.425 38.000 -0.006 0.000 1.039 519 I HN 0.029 nan 8.210 nan 0.000 0.409 520 P HA -0.174 nan 4.420 nan 0.000 0.216 520 P C 1.477 179.024 177.300 0.413 0.000 1.150 520 P CA 1.858 65.177 63.100 0.365 0.000 0.837 520 P CB 0.008 31.873 31.700 0.276 0.000 0.786 521 A N -1.503 121.508 122.820 0.318 0.000 1.968 521 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 521 A C 2.234 179.884 177.584 0.109 0.000 1.169 521 A CA 1.187 53.271 52.037 0.078 0.000 0.638 521 A CB -1.826 17.143 19.000 -0.051 0.000 0.812 521 A HN 0.217 nan 8.150 nan 0.000 0.446 522 Y N -1.113 119.191 120.300 0.008 0.000 2.181 522 Y HA -0.249 4.300 4.550 -0.002 0.000 0.288 522 Y C 2.025 177.903 175.900 -0.036 0.000 1.146 522 Y CA 1.892 59.952 58.100 -0.066 0.000 1.164 522 Y CB -0.433 37.871 38.460 -0.260 0.000 0.982 522 Y HN 0.416 nan 8.280 nan 0.000 0.515 523 W N 0.247 121.577 121.300 0.050 0.000 2.436 523 W HA -0.096 4.563 4.660 -0.001 0.000 0.284 523 W C 2.462 178.935 176.519 -0.077 0.000 1.225 523 W CA 1.378 58.662 57.345 -0.102 0.000 1.271 523 W CB -0.437 29.058 29.460 0.058 0.000 1.114 523 W HN -0.075 nan 8.180 nan 0.000 0.559 524 T N -0.495 114.200 114.554 0.234 0.000 2.746 524 T HA -0.289 4.060 4.350 -0.001 0.000 0.267 524 T C 1.339 176.096 174.700 0.094 0.000 1.039 524 T CA 1.509 63.705 62.100 0.161 0.000 1.142 524 T CB -0.597 68.365 68.868 0.157 0.000 0.866 524 T HN 0.150 nan 8.240 nan 0.000 0.444 525 Y N 1.785 122.034 120.300 -0.085 0.000 2.263 525 Y HA 0.092 4.641 4.550 -0.001 0.000 0.292 525 Y C 2.470 178.311 175.900 -0.100 0.000 1.130 525 Y CA 0.794 58.834 58.100 -0.100 0.000 1.179 525 Y CB -0.251 38.144 38.460 -0.108 0.000 0.998 525 Y HN -0.026 nan 8.280 nan 0.000 0.532 526 R N -0.230 120.111 120.500 -0.265 0.000 2.091 526 R HA -0.233 4.106 4.340 -0.001 0.000 0.238 526 R C 2.512 178.719 176.300 -0.155 0.000 1.136 526 R CA 1.939 57.867 56.100 -0.288 0.000 0.959 526 R CB -0.468 29.675 30.300 -0.262 0.000 0.856 526 R HN 0.476 nan 8.270 nan 0.000 0.437 527 M N 0.687 120.261 119.600 -0.043 0.000 2.106 527 M HA -0.228 4.251 4.480 -0.001 0.000 0.259 527 M C 1.857 178.124 176.300 -0.055 0.000 1.068 527 M CA 1.758 57.052 55.300 -0.010 0.000 1.100 527 M CB -0.078 32.548 32.600 0.043 0.000 1.351 527 M HN 0.165 nan 8.290 nan 0.000 0.404 528 L N -0.374 120.795 121.223 -0.091 0.000 2.056 528 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 528 L C 2.761 179.544 176.870 -0.146 0.000 1.078 528 L CA 1.288 56.076 54.840 -0.087 0.000 0.749 528 L CB -0.664 41.368 42.059 -0.046 0.000 0.901 528 L HN 0.349 nan 8.230 nan 0.000 0.433 529 R N 0.091 120.416 120.500 -0.291 0.000 2.073 529 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 529 R C 2.137 178.358 176.300 -0.132 0.000 1.134 529 R CA 1.536 57.481 56.100 -0.257 0.000 0.952 529 R CB -0.327 29.750 30.300 -0.370 0.000 0.850 529 R HN 0.425 nan 8.270 nan 0.000 0.433 530 E N 0.339 120.477 120.200 -0.105 0.000 2.160 530 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 530 E C 1.030 177.613 176.600 -0.029 0.000 0.991 530 E CA 1.154 57.524 56.400 -0.049 0.000 0.810 530 E CB -0.029 29.658 29.700 -0.022 0.000 0.742 530 E HN 0.305 nan 8.360 nan 0.000 0.466 531 N N -0.893 117.790 118.700 -0.028 0.000 2.322 531 N HA 0.088 4.827 4.740 -0.001 0.000 0.194 531 N C 0.389 175.893 175.510 -0.009 0.000 1.126 531 N CA 0.602 53.648 53.050 -0.007 0.000 0.845 531 N CB 1.138 39.631 38.487 0.010 0.000 0.976 531 N HN 0.190 nan 8.380 nan 0.000 0.475 532 G N -0.043 108.741 108.800 -0.027 0.000 2.203 532 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.263 532 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.263 532 G C 0.037 174.931 174.900 -0.010 0.000 1.012 532 G CA 0.249 45.335 45.100 -0.023 0.000 0.749 532 G HN 0.196 nan 8.290 nan 0.000 0.512 533 V N 0.654 120.567 119.914 -0.002 0.000 2.617 533 V HA 0.131 4.250 4.120 -0.001 0.000 0.304 533 V C 1.060 177.174 176.094 0.033 0.000 1.040 533 V CA 0.412 62.733 62.300 0.035 0.000 1.149 533 V CB 1.282 33.133 31.823 0.047 0.000 0.914 533 V HN 0.394 nan 8.190 nan 0.000 0.487 534 D N 4.502 124.941 120.400 0.064 0.000 2.600 534 D HA 0.100 4.739 4.640 -0.001 0.000 0.226 534 D C 0.944 177.302 176.300 0.097 0.000 1.119 534 D CA 0.112 54.124 54.000 0.021 0.000 1.051 534 D CB 0.653 41.447 40.800 -0.009 0.000 1.106 534 D HN 0.298 nan 8.370 nan 0.000 0.491 535 V N 3.162 123.106 119.914 0.050 0.000 2.407 535 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 535 V C 2.508 178.627 176.094 0.042 0.000 1.055 535 V CA 1.688 64.055 62.300 0.112 0.000 1.049 535 V CB -0.435 31.503 31.823 0.192 0.000 0.662 535 V HN 0.461 nan 8.190 nan 0.000 0.455 536 K N 0.598 120.804 120.400 -0.324 0.000 2.074 536 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 536 K C 2.126 178.672 176.600 -0.090 0.000 1.048 536 K CA 1.987 58.013 56.287 -0.436 0.000 0.926 536 K CB -0.784 31.261 32.500 -0.759 0.000 0.713 536 K HN 0.465 nan 8.250 nan 0.000 0.444 537 G N -0.393 108.359 108.800 -0.081 0.000 2.440 537 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 537 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 537 G C 1.184 176.018 174.900 -0.109 0.000 1.154 537 G CA 1.213 46.252 45.100 -0.102 0.000 0.767 537 G HN 0.383 nan 8.290 nan 0.000 0.552 538 Y N 0.071 120.298 120.300 -0.121 0.000 2.145 538 Y HA -0.090 4.459 4.550 -0.002 0.000 0.286 538 Y C 3.149 178.988 175.900 -0.101 0.000 1.145 538 Y CA 1.343 59.343 58.100 -0.168 0.000 1.148 538 Y CB -0.089 38.255 38.460 -0.192 0.000 0.981 538 Y HN 0.054 nan 8.280 nan 0.000 0.507 539 M N -0.197 119.509 119.600 0.176 0.000 2.175 539 M HA -0.157 4.322 4.480 -0.001 0.000 0.264 539 M C 1.809 178.219 176.300 0.184 0.000 1.063 539 M CA 1.434 56.856 55.300 0.203 0.000 1.119 539 M CB -1.082 31.648 32.600 0.216 0.000 1.377 539 M HN 0.367 nan 8.290 nan 0.000 0.415 540 E N 0.509 120.765 120.200 0.094 0.000 2.153 540 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 540 E C 1.880 178.427 176.600 -0.088 0.000 0.988 540 E CA 0.862 57.278 56.400 0.027 0.000 0.811 540 E CB -0.121 29.588 29.700 0.015 0.000 0.746 540 E HN 0.536 nan 8.360 nan 0.000 0.466 541 K N 0.083 120.390 120.400 -0.156 0.000 2.362 541 K HA -0.023 4.296 4.320 -0.001 0.000 0.200 541 K C 1.616 177.811 176.600 -0.674 0.000 1.046 541 K CA 0.793 56.898 56.287 -0.303 0.000 0.952 541 K CB 0.050 32.386 32.500 -0.274 0.000 0.753 541 K HN 0.172 nan 8.250 nan 0.000 0.466 542 M N -0.586 118.716 119.600 -0.497 0.000 2.431 542 M HA 0.141 4.620 4.480 -0.001 0.000 0.237 542 M C 0.632 176.683 176.300 -0.414 0.000 1.130 542 M CA 0.218 55.087 55.300 -0.719 0.000 1.002 542 M CB 1.005 33.579 32.600 -0.043 0.000 1.524 542 M HN 0.309 nan 8.290 nan 0.000 0.482 543 G N 0.391 109.039 108.800 -0.253 0.000 2.136 543 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.242 543 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.242 543 G C -0.338 174.501 174.900 -0.103 0.000 0.989 543 G CA -0.381 44.654 45.100 -0.109 0.000 0.682 543 G HN 0.482 nan 8.290 nan 0.000 0.522 544 Y N 0.827 121.135 120.300 0.014 0.000 2.319 544 Y HA 0.470 5.019 4.550 -0.002 0.000 0.328 544 Y C 0.962 176.879 175.900 0.029 0.000 1.133 544 Y CA -0.008 58.108 58.100 0.027 0.000 1.265 544 Y CB 0.865 39.342 38.460 0.029 0.000 1.218 544 Y HN 0.227 nan 8.280 nan 0.000 0.508 545 E N 4.691 124.985 120.200 0.157 0.000 2.102 545 E HA 0.427 4.776 4.350 -0.001 0.000 0.263 545 E C -1.161 175.470 176.600 0.052 0.000 0.894 545 E CA -0.196 56.263 56.400 0.099 0.000 0.746 545 E CB 1.033 30.767 29.700 0.056 0.000 1.129 545 E HN 0.471 nan 8.360 nan 0.000 0.416 546 I N 4.569 125.150 120.570 0.019 0.000 2.418 546 I HA 0.254 4.423 4.170 -0.001 0.000 0.287 546 I C -1.603 174.446 176.117 -0.114 0.000 1.008 546 I CA -1.938 59.269 61.300 -0.155 0.000 1.104 546 I CB 1.983 39.697 38.000 -0.477 0.000 1.264 546 I HN 0.400 nan 8.210 nan 0.000 0.438 547 P HA 0.057 nan 4.420 nan 0.000 0.234 547 P C -0.011 177.295 177.300 0.011 0.000 1.175 547 P CA 0.768 63.865 63.100 -0.005 0.000 0.801 547 P CB 0.489 32.184 31.700 -0.008 0.000 0.891 548 E N -0.974 119.177 120.200 -0.081 0.000 2.281 548 E HA 0.232 4.581 4.350 -0.001 0.000 0.266 548 E C -0.761 175.793 176.600 -0.077 0.000 0.893 548 E CA -0.642 55.757 56.400 -0.002 0.000 0.798 548 E CB 0.372 30.072 29.700 0.001 0.000 1.245 548 E HN -0.143 nan 8.360 nan 0.000 0.410 549 Y N 1.993 122.321 120.300 0.047 0.000 2.511 549 Y HA 0.296 4.845 4.550 -0.001 0.000 0.279 549 Y C 1.612 177.609 175.900 0.161 0.000 1.157 549 Y CA 0.609 58.768 58.100 0.098 0.000 1.300 549 Y CB 1.045 39.584 38.460 0.131 0.000 1.052 549 Y HN 0.615 nan 8.280 nan 0.000 0.529 550 G N 1.260 110.194 108.800 0.222 0.000 3.506 550 G HA2 0.463 4.422 3.960 -0.001 0.000 0.268 550 G HA3 0.463 4.422 3.960 -0.001 0.000 0.268 550 G C -0.397 174.580 174.900 0.129 0.000 0.959 550 G CA -0.097 45.107 45.100 0.173 0.000 1.823 550 G HN 0.153 nan 8.290 nan 0.000 0.615 551 I N 0.044 120.713 120.570 0.164 0.000 2.534 551 I HA 0.206 4.375 4.170 -0.001 0.000 0.288 551 I C 0.572 176.787 176.117 0.163 0.000 1.077 551 I CA -0.626 60.730 61.300 0.093 0.000 1.051 551 I CB 2.698 40.698 38.000 -0.000 0.000 1.234 551 I HN 0.274 nan 8.210 nan 0.000 0.425 552 E N 2.043 122.341 120.200 0.163 0.000 2.204 552 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 552 E C 1.398 178.213 176.600 0.358 0.000 0.989 552 E CA 1.270 57.860 56.400 0.316 0.000 0.824 552 E CB 0.203 30.158 29.700 0.425 0.000 0.756 552 E HN 0.688 nan 8.360 nan 0.000 0.477 553 S N 0.077 115.881 115.700 0.174 0.000 2.614 553 S HA 0.082 4.551 4.470 -0.001 0.000 0.230 553 S C 1.532 176.131 174.600 -0.001 0.000 0.952 553 S CA -0.309 57.977 58.200 0.144 0.000 0.949 553 S CB 0.157 63.366 63.200 0.016 0.000 0.786 553 S HN 0.097 nan 8.310 nan 0.000 0.478 554 L N 2.733 123.904 121.223 -0.086 0.000 2.046 554 L HA 0.102 4.441 4.340 -0.001 0.000 0.208 554 L C -1.108 175.574 176.870 -0.313 0.000 1.077 554 L CA 1.701 56.385 54.840 -0.261 0.000 0.747 554 L CB -1.060 40.751 42.059 -0.413 0.000 0.896 554 L HN 0.162 nan 8.230 nan 0.000 0.432 555 P HA -0.153 nan 4.420 nan 0.000 0.226 555 P C 1.199 178.416 177.300 -0.138 0.000 1.146 555 P CA 1.492 64.432 63.100 -0.267 0.000 0.773 555 P CB -0.128 31.453 31.700 -0.198 0.000 0.772 556 M N -1.841 117.723 119.600 -0.061 0.000 2.494 556 M HA 0.323 4.802 4.480 -0.001 0.000 0.232 556 M C 1.277 177.552 176.300 -0.040 0.000 1.137 556 M CA 0.673 55.971 55.300 -0.003 0.000 1.012 556 M CB -0.525 32.124 32.600 0.082 0.000 1.567 556 M HN 0.029 nan 8.290 nan 0.000 0.486 557 G N -0.515 108.218 108.800 -0.111 0.000 2.175 557 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.244 557 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.244 557 G C 0.487 175.324 174.900 -0.105 0.000 0.982 557 G CA -0.312 44.710 45.100 -0.131 0.000 0.641 557 G HN 0.708 nan 8.290 nan 0.000 0.527 558 G N -0.581 108.166 108.800 -0.088 0.000 2.365 558 G HA2 0.532 4.491 3.960 -0.001 0.000 0.249 558 G HA3 0.532 4.491 3.960 -0.001 0.000 0.249 558 G C 1.451 176.282 174.900 -0.115 0.000 1.288 558 G CA 1.452 46.503 45.100 -0.082 0.000 0.887 558 G HN 1.901 nan 8.290 nan 0.000 0.524 559 G N 1.071 109.812 108.800 -0.098 0.000 2.143 559 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.248 559 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.248 559 G C 0.215 175.030 174.900 -0.141 0.000 0.991 559 G CA 0.471 45.503 45.100 -0.112 0.000 0.689 559 G HN 0.827 nan 8.290 nan 0.000 0.522 560 I N -0.387 120.103 120.570 -0.133 0.000 2.608 560 I HA 0.641 4.810 4.170 -0.001 0.000 0.295 560 I C -0.306 175.756 176.117 -0.092 0.000 1.049 560 I CA -0.801 60.412 61.300 -0.145 0.000 1.063 560 I CB 2.284 40.158 38.000 -0.211 0.000 1.248 560 I HN 0.042 nan 8.210 nan 0.000 0.424 561 E N 4.433 124.595 120.200 -0.064 0.000 2.321 561 E HA 0.567 4.916 4.350 -0.001 0.000 0.281 561 E C -1.583 175.015 176.600 -0.004 0.000 0.910 561 E CA -0.579 55.808 56.400 -0.022 0.000 0.770 561 E CB 3.317 33.012 29.700 -0.009 0.000 1.225 561 E HN 0.442 nan 8.360 nan 0.000 0.417 562 V N -0.683 119.242 119.914 0.018 0.000 3.049 562 V HA 0.698 4.817 4.120 -0.001 0.000 0.309 562 V C 0.037 176.193 176.094 0.104 0.000 1.148 562 V CA -0.884 61.441 62.300 0.042 0.000 0.990 562 V CB 1.492 33.318 31.823 0.004 0.000 1.039 562 V HN 0.751 nan 8.190 nan 0.000 0.430 563 T N -0.237 114.358 114.554 0.069 0.000 2.849 563 T HA 0.446 4.795 4.350 -0.001 0.000 0.284 563 T C 1.136 175.942 174.700 0.177 0.000 1.004 563 T CA 0.178 62.303 62.100 0.042 0.000 1.021 563 T CB 1.411 70.253 68.868 -0.043 0.000 1.013 563 T HN 0.837 nan 8.240 nan 0.000 0.527 564 V N 1.493 121.473 119.914 0.111 0.000 2.407 564 V HA -0.114 4.005 4.120 -0.001 0.000 0.248 564 V C 3.040 179.182 176.094 0.081 0.000 1.055 564 V CA 2.159 64.603 62.300 0.239 0.000 1.049 564 V CB -1.665 30.208 31.823 0.084 0.000 0.662 564 V HN 1.074 nan 8.190 nan 0.000 0.455 565 A N -0.033 122.678 122.820 -0.182 0.000 1.898 565 A HA -0.257 4.062 4.320 -0.001 0.000 0.216 565 A C 2.205 179.751 177.584 -0.065 0.000 1.181 565 A CA 2.004 53.882 52.037 -0.265 0.000 0.620 565 A CB -0.454 18.168 19.000 -0.631 0.000 0.819 565 A HN 0.557 nan 8.150 nan 0.000 0.442 566 Q N -0.597 119.187 119.800 -0.026 0.000 2.083 566 Q HA -0.173 4.166 4.340 -0.001 0.000 0.198 566 Q C 1.872 177.897 176.000 0.042 0.000 0.969 566 Q CA 2.186 57.968 55.803 -0.035 0.000 0.838 566 Q CB -0.704 27.978 28.738 -0.094 0.000 0.900 566 Q HN 0.820 nan 8.270 nan 0.000 0.436 567 H N -1.074 118.025 119.070 0.049 0.000 2.423 567 H HA -0.051 4.504 4.556 -0.002 0.000 0.297 567 H C 1.179 176.663 175.328 0.259 0.000 1.075 567 H CA 1.446 57.600 56.048 0.177 0.000 1.342 567 H CB 0.468 30.285 29.762 0.091 0.000 1.395 567 H HN 0.369 nan 8.280 nan 0.000 0.530 568 T N 0.640 115.320 114.554 0.210 0.000 2.759 568 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 568 T C 1.866 176.668 174.700 0.170 0.000 1.042 568 T CA 1.226 63.425 62.100 0.164 0.000 1.140 568 T CB -0.274 68.666 68.868 0.121 0.000 0.864 568 T HN 0.375 nan 8.240 nan 0.000 0.455 569 N N 1.057 119.841 118.700 0.139 0.000 2.309 569 N HA -0.036 4.703 4.740 -0.001 0.000 0.182 569 N C 2.024 177.672 175.510 0.230 0.000 1.018 569 N CA 1.246 54.389 53.050 0.156 0.000 0.876 569 N CB -0.573 37.998 38.487 0.141 0.000 0.972 569 N HN 0.477 nan 8.380 nan 0.000 0.434 570 G N -1.696 107.243 108.800 0.231 0.000 2.448 570 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.218 570 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.218 570 G C 1.207 176.123 174.900 0.026 0.000 1.135 570 G CA 0.254 45.512 45.100 0.262 0.000 0.784 570 G HN 0.334 nan 8.290 nan 0.000 0.543 571 Y N 0.139 120.457 120.300 0.030 0.000 2.420 571 Y HA 0.005 4.554 4.550 -0.001 0.000 0.292 571 Y C 2.928 178.872 175.900 0.074 0.000 1.119 571 Y CA 1.084 59.187 58.100 0.004 0.000 1.229 571 Y CB 0.131 38.557 38.460 -0.057 0.000 1.026 571 Y HN 0.168 nan 8.280 nan 0.000 0.554 572 Q N 0.251 120.177 119.800 0.209 0.000 2.135 572 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 572 Q C 1.648 177.756 176.000 0.180 0.000 0.981 572 Q CA 2.192 58.108 55.803 0.188 0.000 0.856 572 Q CB -0.319 28.516 28.738 0.161 0.000 0.902 572 Q HN 0.394 nan 8.270 nan 0.000 0.425 573 T N 1.892 116.561 114.554 0.192 0.000 2.737 573 T HA -0.069 4.280 4.350 -0.001 0.000 0.265 573 T C 2.051 176.835 174.700 0.141 0.000 1.038 573 T CA 1.321 63.552 62.100 0.219 0.000 1.144 573 T CB -0.230 68.833 68.868 0.325 0.000 0.866 573 T HN 0.245 nan 8.240 nan 0.000 0.434 574 L N 0.715 121.945 121.223 0.012 0.000 2.046 574 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 574 L C 2.999 179.861 176.870 -0.014 0.000 1.077 574 L CA 1.336 56.116 54.840 -0.100 0.000 0.747 574 L CB -0.623 41.282 42.059 -0.256 0.000 0.896 574 L HN 0.251 nan 8.230 nan 0.000 0.432 575 A N -0.378 122.488 122.820 0.077 0.000 1.968 575 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 575 A C 1.700 179.470 177.584 0.311 0.000 1.169 575 A CA 1.309 53.466 52.037 0.199 0.000 0.638 575 A CB -0.528 18.659 19.000 0.313 0.000 0.812 575 A HN 0.402 nan 8.150 nan 0.000 0.446 576 N N 0.638 119.469 118.700 0.218 0.000 2.484 576 N HA 0.036 4.775 4.740 -0.001 0.000 0.245 576 N C -0.370 175.240 175.510 0.167 0.000 1.184 576 N CA 0.247 53.416 53.050 0.199 0.000 0.884 576 N CB -1.331 37.269 38.487 0.189 0.000 1.182 576 N HN 0.496 nan 8.380 nan 0.000 0.493 577 N N -0.812 117.987 118.700 0.166 0.000 2.693 577 N HA -0.241 4.498 4.740 -0.001 0.000 0.249 577 N C 0.575 176.162 175.510 0.128 0.000 1.119 577 N CA 0.418 53.546 53.050 0.131 0.000 0.717 577 N CB -1.166 37.396 38.487 0.125 0.000 1.071 577 N HN 0.483 nan 8.380 nan 0.000 0.555 578 G N -2.327 106.563 108.800 0.150 0.000 2.176 578 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.232 578 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.232 578 G C -0.073 174.949 174.900 0.202 0.000 0.986 578 G CA 0.045 45.285 45.100 0.233 0.000 0.643 578 G HN 0.373 nan 8.290 nan 0.000 0.522 579 V N 1.616 121.611 119.914 0.134 0.000 2.328 579 V HA 0.507 4.626 4.120 -0.001 0.000 0.278 579 V C 0.254 176.358 176.094 0.016 0.000 1.021 579 V CA -1.087 61.245 62.300 0.054 0.000 0.838 579 V CB 1.012 32.833 31.823 -0.004 0.000 0.999 579 V HN 0.363 nan 8.190 nan 0.000 0.447 580 Y N 5.767 126.008 120.300 -0.097 0.000 2.411 580 Y HA 0.300 4.849 4.550 -0.002 0.000 0.333 580 Y C 0.290 176.020 175.900 -0.283 0.000 1.186 580 Y CA 0.124 58.174 58.100 -0.083 0.000 1.381 580 Y CB 0.326 38.782 38.460 -0.007 0.000 1.273 580 Y HN 0.614 nan 8.280 nan 0.000 0.546 581 H N 5.545 124.351 119.070 -0.440 0.000 2.667 581 H HA 0.154 4.709 4.556 -0.002 0.000 0.353 581 H C -0.990 173.903 175.328 -0.726 0.000 1.072 581 H CA -0.883 54.909 56.048 -0.426 0.000 1.214 581 H CB 1.730 31.461 29.762 -0.053 0.000 1.600 581 H HN 0.709 nan 8.280 nan 0.000 0.527 582 Q N 3.400 122.947 119.800 -0.422 0.000 2.311 582 Q HA 0.056 4.395 4.340 -0.001 0.000 0.272 582 Q C -0.173 175.884 176.000 0.095 0.000 1.012 582 Q CA -0.475 55.194 55.803 -0.224 0.000 0.891 582 Q CB 0.680 29.509 28.738 0.152 0.000 1.201 582 Q HN 0.580 nan 8.270 nan 0.000 0.391 583 K N 3.962 124.395 120.400 0.054 0.000 2.469 583 K HA 0.001 4.320 4.320 -0.001 0.000 0.274 583 K C -0.617 176.086 176.600 0.170 0.000 0.983 583 K CA 0.181 56.506 56.287 0.063 0.000 0.974 583 K CB 0.332 32.858 32.500 0.042 0.000 0.913 583 K HN 0.740 nan 8.250 nan 0.000 0.493 584 H N -1.144 117.896 119.070 -0.050 0.000 3.094 584 H HA 0.196 4.751 4.556 -0.001 0.000 0.346 584 H C -0.952 174.353 175.328 -0.039 0.000 1.238 584 H CA -1.043 54.981 56.048 -0.041 0.000 1.209 584 H CB 1.038 30.727 29.762 -0.122 0.000 1.911 584 H HN 0.322 nan 8.280 nan 0.000 0.540 585 V N 1.358 121.292 119.914 0.034 0.000 3.635 585 V HA 0.124 4.243 4.120 -0.001 0.000 0.266 585 V C 0.363 176.472 176.094 0.024 0.000 1.316 585 V CA 0.290 62.578 62.300 -0.019 0.000 1.060 585 V CB 0.233 32.020 31.823 -0.060 0.000 0.820 585 V HN 0.521 nan 8.190 nan 0.000 0.447 586 I N 0.879 121.514 120.570 0.108 0.000 2.354 586 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 586 I C 1.270 177.574 176.117 0.312 0.000 0.989 586 I CA 0.342 61.733 61.300 0.152 0.000 1.188 586 I CB 1.391 39.447 38.000 0.095 0.000 1.342 586 I HN 0.203 nan 8.210 nan 0.000 0.457 587 S N 4.515 120.350 115.700 0.224 0.000 2.527 587 S HA 0.229 4.698 4.470 -0.001 0.000 0.227 587 S C 0.600 175.258 174.600 0.096 0.000 1.059 587 S CA -0.070 58.246 58.200 0.193 0.000 0.919 587 S CB 0.806 64.080 63.200 0.123 0.000 0.805 587 S HN 0.651 nan 8.310 nan 0.000 0.500 588 K N 0.406 120.874 120.400 0.112 0.000 2.542 588 K HA 0.587 4.907 4.320 -0.001 0.000 0.259 588 K C -2.187 174.474 176.600 0.101 0.000 0.932 588 K CA -0.689 55.628 56.287 0.049 0.000 0.820 588 K CB 1.774 34.273 32.500 -0.001 0.000 1.345 588 K HN 0.221 nan 8.250 nan 0.000 0.432 589 I N 2.599 123.227 120.570 0.097 0.000 2.410 589 I HA 0.305 4.474 4.170 -0.001 0.000 0.286 589 I C -0.745 175.396 176.117 0.041 0.000 1.009 589 I CA -0.592 60.741 61.300 0.056 0.000 1.111 589 I CB 1.916 39.916 38.000 -0.001 0.000 1.262 589 I HN 0.544 nan 8.210 nan 0.000 0.443 590 E N 4.895 125.150 120.200 0.092 0.000 2.199 590 E HA 0.684 5.033 4.350 -0.001 0.000 0.265 590 E C -0.648 176.051 176.600 0.166 0.000 0.882 590 E CA -0.690 55.765 56.400 0.091 0.000 0.759 590 E CB 1.918 31.642 29.700 0.039 0.000 1.148 590 E HN 0.732 nan 8.360 nan 0.000 0.412 591 A N 2.841 125.745 122.820 0.140 0.000 2.386 591 A HA 0.421 4.740 4.320 -0.001 0.000 0.248 591 A C 1.098 178.613 177.584 -0.114 0.000 1.082 591 A CA 0.556 52.538 52.037 -0.091 0.000 0.789 591 A CB 0.632 19.569 19.000 -0.105 0.000 1.025 591 A HN 0.839 nan 8.150 nan 0.000 0.490 592 A N 0.613 123.318 122.820 -0.191 0.000 2.178 592 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 592 A C 1.066 178.606 177.584 -0.073 0.000 1.157 592 A CA 1.884 53.855 52.037 -0.109 0.000 0.689 592 A CB -0.764 18.167 19.000 -0.115 0.000 0.787 592 A HN 0.928 nan 8.150 nan 0.000 0.465 593 D N -4.040 116.316 120.400 -0.073 0.000 2.368 593 D HA 0.380 5.019 4.640 -0.001 0.000 0.218 593 D C 1.037 177.326 176.300 -0.018 0.000 1.112 593 D CA 0.698 54.674 54.000 -0.040 0.000 0.834 593 D CB 0.064 40.843 40.800 -0.036 0.000 0.953 593 D HN 0.449 nan 8.370 nan 0.000 0.505 594 G N 0.652 109.442 108.800 -0.016 0.000 2.241 594 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.244 594 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.244 594 G C 0.403 175.307 174.900 0.006 0.000 0.998 594 G CA -0.314 44.784 45.100 -0.004 0.000 0.621 594 G HN 0.377 nan 8.290 nan 0.000 0.519 595 R N 0.535 121.044 120.500 0.015 0.000 2.488 595 R HA 0.294 4.633 4.340 -0.001 0.000 0.317 595 R C 0.198 176.506 176.300 0.013 0.000 0.941 595 R CA 0.222 56.340 56.100 0.030 0.000 1.076 595 R CB 0.552 30.888 30.300 0.061 0.000 0.917 595 R HN 0.121 nan 8.270 nan 0.000 0.407 596 V N 5.641 125.551 119.914 -0.007 0.000 2.353 596 V HA 0.002 4.121 4.120 -0.001 0.000 0.264 596 V C 1.160 177.198 176.094 -0.094 0.000 1.049 596 V CA -0.040 62.239 62.300 -0.034 0.000 0.896 596 V CB 1.353 33.154 31.823 -0.036 0.000 1.025 596 V HN 0.689 nan 8.190 nan 0.000 0.475 597 V N 5.187 124.994 119.914 -0.178 0.000 2.871 597 V HA 0.043 4.162 4.120 -0.001 0.000 0.256 597 V C 0.179 176.162 176.094 -0.186 0.000 1.082 597 V CA 1.153 63.159 62.300 -0.490 0.000 1.105 597 V CB -0.501 30.892 31.823 -0.716 0.000 0.713 597 V HN 0.849 nan 8.190 nan 0.000 0.473 598 Y N -0.405 119.799 120.300 -0.161 0.000 2.314 598 Y HA 0.492 5.041 4.550 -0.002 0.000 0.317 598 Y C -0.945 174.935 175.900 -0.034 0.000 1.234 598 Y CA -0.841 57.218 58.100 -0.068 0.000 1.111 598 Y CB 1.062 39.487 38.460 -0.058 0.000 1.283 598 Y HN 0.097 nan 8.280 nan 0.000 0.418 599 E N 4.959 124.653 120.200 -0.843 0.000 2.256 599 E HA 0.223 4.572 4.350 -0.001 0.000 0.268 599 E C -1.754 174.235 176.600 -1.020 0.000 0.877 599 E CA -1.149 54.771 56.400 -0.799 0.000 0.757 599 E CB 1.352 30.845 29.700 -0.344 0.000 1.183 599 E HN 0.639 nan 8.360 nan 0.000 0.418 600 Y N 3.589 123.361 120.300 -0.880 0.000 2.802 600 Y HA -0.090 4.459 4.550 -0.001 0.000 0.333 600 Y C -0.362 175.356 175.900 -0.303 0.000 1.244 600 Y CA 0.648 58.457 58.100 -0.486 0.000 1.558 600 Y CB 0.385 38.625 38.460 -0.367 0.000 1.233 600 Y HN 0.371 nan 8.280 nan 0.000 0.547 601 Q N 5.308 124.619 119.800 -0.816 0.000 2.331 601 Q HA 0.098 4.437 4.340 -0.001 0.000 0.257 601 Q C -0.697 174.763 176.000 -0.900 0.000 0.957 601 Q CA -0.924 54.510 55.803 -0.616 0.000 0.923 601 Q CB 1.075 29.606 28.738 -0.344 0.000 1.212 601 Q HN 0.656 nan 8.270 nan 0.000 0.443 602 D N 2.554 122.662 120.400 -0.486 0.000 2.570 602 D HA -0.006 4.633 4.640 -0.001 0.000 0.243 602 D C -0.368 175.867 176.300 -0.108 0.000 1.171 602 D CA 0.918 54.810 54.000 -0.179 0.000 0.879 602 D CB 0.311 41.109 40.800 -0.004 0.000 1.143 602 D HN 0.563 nan 8.370 nan 0.000 0.511 603 K N 4.702 125.090 120.400 -0.020 0.000 2.762 603 K HA 0.340 4.659 4.320 -0.001 0.000 0.180 603 K C -2.541 174.120 176.600 0.102 0.000 1.067 603 K CA -1.249 55.054 56.287 0.027 0.000 0.973 603 K CB 0.267 32.761 32.500 -0.011 0.000 1.290 603 K HN 0.438 nan 8.250 nan 0.000 0.604 604 P HA 0.216 nan 4.420 nan 0.000 0.265 604 P C -0.459 176.848 177.300 0.011 0.000 1.193 604 P CA -0.088 62.998 63.100 -0.025 0.000 0.765 604 P CB 1.280 32.994 31.700 0.023 0.000 0.823 605 V N 3.879 123.809 119.914 0.028 0.000 2.443 605 V HA 0.163 4.282 4.120 -0.001 0.000 0.293 605 V C 0.233 176.348 176.094 0.035 0.000 1.021 605 V CA -0.653 61.680 62.300 0.054 0.000 0.848 605 V CB 1.508 33.387 31.823 0.094 0.000 0.998 605 V HN 0.444 nan 8.190 nan 0.000 0.424 606 Q N 3.320 123.124 119.800 0.007 0.000 2.300 606 Q HA 0.265 4.604 4.340 -0.001 0.000 0.262 606 Q C 0.232 176.210 176.000 -0.038 0.000 1.109 606 Q CA 0.351 56.162 55.803 0.013 0.000 0.905 606 Q CB 1.186 29.932 28.738 0.013 0.000 1.280 606 Q HN 0.625 nan 8.270 nan 0.000 0.426 607 V N 4.395 124.293 119.914 -0.026 0.000 2.521 607 V HA 0.090 4.210 4.120 -0.001 0.000 0.239 607 V C -0.166 175.773 176.094 -0.258 0.000 1.053 607 V CA 0.589 62.770 62.300 -0.198 0.000 1.073 607 V CB -0.158 31.553 31.823 -0.187 0.000 0.746 607 V HN 0.624 nan 8.190 nan 0.000 0.476 608 Y N 0.765 121.140 120.300 0.124 0.000 2.420 608 Y HA 0.537 5.086 4.550 -0.001 0.000 0.334 608 Y C 0.945 176.902 175.900 0.095 0.000 1.094 608 Y CA -0.812 57.382 58.100 0.156 0.000 1.126 608 Y CB 1.088 39.621 38.460 0.122 0.000 1.217 608 Y HN 0.133 nan 8.280 nan 0.000 0.462 609 S N 1.761 117.603 115.700 0.238 0.000 2.572 609 S HA 0.014 4.484 4.470 -0.001 0.000 0.267 609 S C 0.869 175.558 174.600 0.148 0.000 1.361 609 S CA -0.446 57.847 58.200 0.155 0.000 1.009 609 S CB 0.685 63.967 63.200 0.137 0.000 0.888 609 S HN 0.778 nan 8.310 nan 0.000 0.553 610 K N 1.049 121.514 120.400 0.107 0.000 2.211 610 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 610 K C 2.350 178.994 176.600 0.073 0.000 1.050 610 K CA 1.125 57.466 56.287 0.090 0.000 0.945 610 K CB -0.677 31.868 32.500 0.075 0.000 0.732 610 K HN 0.701 nan 8.250 nan 0.000 0.451 611 A N 1.646 124.513 122.820 0.078 0.000 1.841 611 A HA -0.134 4.185 4.320 -0.001 0.000 0.214 611 A C 2.300 179.915 177.584 0.052 0.000 1.195 611 A CA 1.980 54.056 52.037 0.064 0.000 0.611 611 A CB -1.140 17.913 19.000 0.088 0.000 0.835 611 A HN 0.221 nan 8.150 nan 0.000 0.443 612 T N 0.803 115.402 114.554 0.075 0.000 2.564 612 T HA -0.281 4.068 4.350 -0.001 0.000 0.264 612 T C 2.155 176.839 174.700 -0.026 0.000 1.100 612 T CA 2.618 64.745 62.100 0.046 0.000 1.171 612 T CB -0.775 68.173 68.868 0.134 0.000 0.863 612 T HN 0.674 nan 8.240 nan 0.000 0.430 613 A N 1.421 124.241 122.820 0.001 0.000 1.902 613 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 613 A C 2.653 180.194 177.584 -0.071 0.000 1.181 613 A CA 2.420 54.415 52.037 -0.069 0.000 0.623 613 A CB -1.235 17.766 19.000 0.002 0.000 0.818 613 A HN 0.696 nan 8.150 nan 0.000 0.443 614 T N -1.717 112.825 114.554 -0.020 0.000 2.904 614 T HA 0.009 4.358 4.350 -0.001 0.000 0.267 614 T C 1.803 176.465 174.700 -0.063 0.000 1.059 614 T CA 1.230 63.315 62.100 -0.025 0.000 1.137 614 T CB -0.549 68.324 68.868 0.009 0.000 0.879 614 T HN 0.336 nan 8.240 nan 0.000 0.467 615 I N 0.527 121.064 120.570 -0.054 0.000 2.226 615 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 615 I C 2.671 178.758 176.117 -0.050 0.000 1.100 615 I CA 1.476 62.754 61.300 -0.037 0.000 1.374 615 I CB -0.428 37.578 38.000 0.009 0.000 1.057 615 I HN 0.223 nan 8.210 nan 0.000 0.413 616 M N 0.670 120.215 119.600 -0.093 0.000 2.213 616 M HA -0.232 4.247 4.480 -0.001 0.000 0.263 616 M C 2.163 178.378 176.300 -0.142 0.000 1.062 616 M CA 1.866 57.093 55.300 -0.121 0.000 1.105 616 M CB -0.471 32.016 32.600 -0.189 0.000 1.385 616 M HN 0.138 nan 8.290 nan 0.000 0.417 617 Q N -0.933 118.750 119.800 -0.195 0.000 2.084 617 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 617 Q C 2.058 177.947 176.000 -0.185 0.000 0.978 617 Q CA 1.534 57.140 55.803 -0.327 0.000 0.844 617 Q CB -0.686 27.758 28.738 -0.490 0.000 0.898 617 Q HN 0.725 nan 8.270 nan 0.000 0.426 618 G N 0.625 109.376 108.800 -0.082 0.000 2.440 618 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 618 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 618 G C 1.339 176.248 174.900 0.014 0.000 1.154 618 G CA 0.679 45.777 45.100 -0.003 0.000 0.767 618 G HN 0.176 nan 8.290 nan 0.000 0.552 619 L N -0.115 121.105 121.223 -0.004 0.000 2.072 619 L HA 0.093 4.433 4.340 -0.001 0.000 0.205 619 L C 2.763 179.634 176.870 0.001 0.000 1.079 619 L CA 0.523 55.362 54.840 -0.002 0.000 0.752 619 L CB -0.295 41.748 42.059 -0.027 0.000 0.906 619 L HN 0.145 nan 8.230 nan 0.000 0.436 620 L N -0.643 120.567 121.223 -0.021 0.000 2.275 620 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 620 L C 2.722 179.605 176.870 0.020 0.000 1.119 620 L CA 0.715 55.556 54.840 0.000 0.000 0.790 620 L CB -0.519 41.535 42.059 -0.007 0.000 0.919 620 L HN 0.270 nan 8.230 nan 0.000 0.443 621 R N 0.506 121.017 120.500 0.018 0.000 2.081 621 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 621 R C 2.063 178.407 176.300 0.074 0.000 1.131 621 R CA 1.382 57.526 56.100 0.073 0.000 0.960 621 R CB 0.045 30.396 30.300 0.085 0.000 0.856 621 R HN 0.323 nan 8.270 nan 0.000 0.436 622 E N 0.161 120.393 120.200 0.054 0.000 2.152 622 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 622 E C 2.119 178.742 176.600 0.039 0.000 0.983 622 E CA 0.886 57.316 56.400 0.049 0.000 0.818 622 E CB -0.083 29.644 29.700 0.045 0.000 0.758 622 E HN 0.211 nan 8.360 nan 0.000 0.467 623 V N 1.782 121.717 119.914 0.036 0.000 2.332 623 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 623 V C 2.424 178.532 176.094 0.023 0.000 1.055 623 V CA 1.538 63.853 62.300 0.026 0.000 1.038 623 V CB -0.479 31.364 31.823 0.033 0.000 0.651 623 V HN 0.212 nan 8.190 nan 0.000 0.450 624 L N 0.289 121.539 121.223 0.044 0.000 2.179 624 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 624 L C 2.525 179.422 176.870 0.045 0.000 1.096 624 L CA 1.432 56.305 54.840 0.055 0.000 0.779 624 L CB -0.562 41.562 42.059 0.108 0.000 0.922 624 L HN 0.489 nan 8.230 nan 0.000 0.443 625 S N -1.069 114.661 115.700 0.050 0.000 2.461 625 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 625 S C 2.047 176.655 174.600 0.014 0.000 1.005 625 S CA 0.674 58.895 58.200 0.034 0.000 0.942 625 S CB -0.321 62.907 63.200 0.047 0.000 0.776 625 S HN 0.485 nan 8.310 nan 0.000 0.514 626 S N 1.452 117.159 115.700 0.011 0.000 2.481 626 S HA 0.046 4.515 4.470 -0.001 0.000 0.231 626 S C 1.017 175.601 174.600 -0.026 0.000 0.996 626 S CA 0.500 58.697 58.200 -0.004 0.000 0.942 626 S CB -0.481 62.715 63.200 -0.007 0.000 0.768 626 S HN 0.379 nan 8.310 nan 0.000 0.520 627 R N -0.762 119.723 120.500 -0.025 0.000 4.000 627 R HA -0.134 4.205 4.340 -0.001 0.000 0.348 627 R C 0.890 177.187 176.300 -0.005 0.000 1.204 627 R CA 0.825 56.909 56.100 -0.027 0.000 0.987 627 R CB -2.689 27.591 30.300 -0.033 0.000 1.446 627 R HN 0.417 nan 8.270 nan 0.000 0.555 628 V N -0.658 119.206 119.914 -0.082 0.000 2.295 628 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 628 V C 2.082 178.143 176.094 -0.054 0.000 1.049 628 V CA 2.442 64.625 62.300 -0.195 0.000 1.024 628 V CB -0.386 31.100 31.823 -0.562 0.000 0.648 628 V HN 0.709 nan 8.190 nan 0.000 0.447 629 T N -4.536 110.019 114.554 0.001 0.000 3.085 629 T HA 0.234 4.583 4.350 -0.001 0.000 0.264 629 T C 0.401 175.218 174.700 0.195 0.000 1.019 629 T CA 0.519 62.690 62.100 0.118 0.000 0.910 629 T CB 0.432 69.322 68.868 0.037 0.000 1.059 629 T HN 0.408 nan 8.240 nan 0.000 0.542 630 T N 0.819 115.407 114.554 0.057 0.000 3.012 630 T HA 0.397 4.746 4.350 -0.001 0.000 0.330 630 T C 0.517 175.069 174.700 -0.247 0.000 1.321 630 T CA 0.080 62.101 62.100 -0.131 0.000 1.067 630 T CB 1.624 70.461 68.868 -0.052 0.000 1.235 630 T HN 0.149 nan 8.240 nan 0.000 0.479 631 T N 2.133 116.429 114.554 -0.430 0.000 3.169 631 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 631 T C 1.600 176.169 174.700 -0.218 0.000 1.111 631 T CA 0.042 61.925 62.100 -0.360 0.000 1.010 631 T CB -0.672 67.929 68.868 -0.444 0.000 0.984 631 T HN 0.580 nan 8.240 nan 0.000 0.537 632 F N 2.921 122.700 119.950 -0.286 0.000 2.063 632 F HA -0.181 4.346 4.527 -0.002 0.000 0.298 632 F C 2.151 177.752 175.800 -0.333 0.000 1.109 632 F CA 1.486 59.302 58.000 -0.306 0.000 1.212 632 F CB -0.112 38.702 39.000 -0.310 0.000 0.973 632 F HN -0.019 nan 8.300 nan 0.000 0.480 633 K N 0.500 120.676 120.400 -0.373 0.000 2.063 633 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 633 K C 2.260 178.614 176.600 -0.411 0.000 1.048 633 K CA 1.536 57.555 56.287 -0.447 0.000 0.928 633 K CB -0.912 31.483 32.500 -0.176 0.000 0.713 633 K HN 0.320 nan 8.250 nan 0.000 0.442 634 S N 1.822 117.342 115.700 -0.301 0.000 2.356 634 S HA -0.099 4.371 4.470 -0.001 0.000 0.223 634 S C 1.665 176.079 174.600 -0.310 0.000 1.032 634 S CA 1.139 59.188 58.200 -0.252 0.000 1.005 634 S CB -0.295 62.792 63.200 -0.188 0.000 0.867 634 S HN 0.324 nan 8.310 nan 0.000 0.449 635 N N 1.500 119.978 118.700 -0.370 0.000 2.104 635 N HA -0.074 4.666 4.740 -0.001 0.000 0.190 635 N C 1.668 176.880 175.510 -0.497 0.000 1.024 635 N CA 0.885 53.702 53.050 -0.387 0.000 0.853 635 N CB -0.536 37.728 38.487 -0.371 0.000 1.008 635 N HN 0.247 nan 8.380 nan 0.000 0.424 636 L N 1.448 122.246 121.223 -0.707 0.000 2.156 636 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 636 L C 1.985 178.567 176.870 -0.481 0.000 1.095 636 L CA 1.495 55.887 54.840 -0.747 0.000 0.770 636 L CB -1.010 40.329 42.059 -1.199 0.000 0.914 636 L HN 0.029 nan 8.230 nan 0.000 0.439 637 T N -0.907 113.407 114.554 -0.400 0.000 2.720 637 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 637 T C 1.911 176.481 174.700 -0.215 0.000 1.037 637 T CA 1.758 63.704 62.100 -0.256 0.000 1.144 637 T CB -0.257 68.490 68.868 -0.200 0.000 0.864 637 T HN 0.404 nan 8.240 nan 0.000 0.444 638 S N 1.109 116.671 115.700 -0.230 0.000 2.428 638 S HA 0.140 4.609 4.470 -0.001 0.000 0.230 638 S C 1.951 176.432 174.600 -0.198 0.000 1.014 638 S CA 0.614 58.703 58.200 -0.184 0.000 0.957 638 S CB -0.265 62.835 63.200 -0.166 0.000 0.784 638 S HN 0.379 nan 8.310 nan 0.000 0.499 639 L N 0.398 121.456 121.223 -0.274 0.000 2.270 639 L HA 0.202 4.541 4.340 -0.001 0.000 0.210 639 L C 0.787 177.537 176.870 -0.200 0.000 1.104 639 L CA 0.631 55.307 54.840 -0.274 0.000 0.804 639 L CB -0.162 41.642 42.059 -0.425 0.000 0.937 639 L HN 0.266 nan 8.230 nan 0.000 0.450 640 N N -0.869 117.713 118.700 -0.197 0.000 3.153 640 N HA 0.080 4.819 4.740 -0.001 0.000 0.208 640 N C -2.243 173.193 175.510 -0.125 0.000 1.462 640 N CA -0.549 52.420 53.050 -0.136 0.000 0.754 640 N CB 1.185 39.596 38.487 -0.128 0.000 1.558 640 N HN -0.248 nan 8.380 nan 0.000 0.605 641 P HA -0.135 nan 4.420 nan 0.000 0.218 641 P C 1.032 178.303 177.300 -0.048 0.000 1.148 641 P CA 1.303 64.353 63.100 -0.084 0.000 0.822 641 P CB 0.303 31.962 31.700 -0.067 0.000 0.784 642 T N 0.594 115.129 114.554 -0.032 0.000 2.701 642 T HA -0.099 4.250 4.350 -0.001 0.000 0.263 642 T C 1.798 176.510 174.700 0.020 0.000 1.040 642 T CA 0.824 62.921 62.100 -0.004 0.000 1.147 642 T CB -0.948 67.922 68.868 0.002 0.000 0.865 642 T HN -0.014 nan 8.240 nan 0.000 0.426 643 L N 1.752 122.988 121.223 0.022 0.000 2.081 643 L HA -0.014 4.326 4.340 -0.001 0.000 0.212 643 L C 2.576 179.560 176.870 0.189 0.000 1.080 643 L CA 1.747 56.634 54.840 0.079 0.000 0.754 643 L CB -1.091 40.989 42.059 0.034 0.000 0.893 643 L HN 0.267 nan 8.230 nan 0.000 0.433 644 A N -0.907 121.931 122.820 0.031 0.000 2.070 644 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 644 A C 1.827 179.495 177.584 0.140 0.000 1.159 644 A CA 1.691 53.725 52.037 -0.006 0.000 0.656 644 A CB -0.638 18.255 19.000 -0.179 0.000 0.800 644 A HN 0.628 nan 8.150 nan 0.000 0.453 645 N N 0.037 118.802 118.700 0.109 0.000 2.336 645 N HA 0.215 4.954 4.740 -0.001 0.000 0.189 645 N C 0.750 176.306 175.510 0.078 0.000 1.113 645 N CA 0.701 53.806 53.050 0.091 0.000 0.858 645 N CB -0.269 38.241 38.487 0.039 0.000 0.970 645 N HN 0.481 nan 8.380 nan 0.000 0.471 646 A N 0.804 123.666 122.820 0.071 0.000 2.455 646 A HA -0.032 4.287 4.320 -0.001 0.000 0.244 646 A C 0.326 177.830 177.584 -0.133 0.000 1.099 646 A CA 0.092 52.058 52.037 -0.117 0.000 0.786 646 A CB 0.064 18.864 19.000 -0.333 0.000 1.051 646 A HN 0.072 nan 8.150 nan 0.000 0.508 647 D N 0.488 120.758 120.400 -0.216 0.000 2.563 647 D HA 0.285 4.924 4.640 -0.001 0.000 0.222 647 D C -1.077 175.260 176.300 0.063 0.000 1.145 647 D CA -0.101 53.889 54.000 -0.016 0.000 1.001 647 D CB -0.413 40.376 40.800 -0.018 0.000 1.049 647 D HN 0.359 nan 8.370 nan 0.000 0.515 648 W N 4.008 125.411 121.300 0.172 0.000 2.287 648 W HA 0.333 4.992 4.660 -0.001 0.000 0.313 648 W C 0.760 177.376 176.519 0.163 0.000 1.267 648 W CA -0.790 56.663 57.345 0.179 0.000 1.201 648 W CB 0.450 30.000 29.460 0.149 0.000 1.196 648 W HN 0.189 nan 8.180 nan 0.000 0.536 649 I N 1.320 122.122 120.570 0.386 0.000 3.002 649 I HA 1.083 5.252 4.170 -0.001 0.000 0.310 649 I C 0.166 176.359 176.117 0.126 0.000 1.087 649 I CA -1.097 60.300 61.300 0.162 0.000 1.017 649 I CB 2.405 40.361 38.000 -0.074 0.000 1.226 649 I HN 0.513 nan 8.210 nan 0.000 0.443 650 G N 2.005 110.836 108.800 0.052 0.000 2.466 650 G HA2 0.528 4.487 3.960 -0.001 0.000 0.291 650 G HA3 0.528 4.487 3.960 -0.001 0.000 0.291 650 G C -2.297 172.594 174.900 -0.015 0.000 1.460 650 G CA -0.794 44.291 45.100 -0.025 0.000 0.791 650 G HN 0.777 nan 8.290 nan 0.000 0.505 651 K N -0.062 120.286 120.400 -0.087 0.000 2.498 651 K HA 0.764 5.083 4.320 -0.001 0.000 0.254 651 K C 0.169 176.739 176.600 -0.051 0.000 0.933 651 K CA -0.266 56.008 56.287 -0.022 0.000 0.806 651 K CB 1.711 34.259 32.500 0.080 0.000 1.301 651 K HN 0.952 nan 8.250 nan 0.000 0.432 652 T N -0.585 113.976 114.554 0.012 0.000 2.912 652 T HA 0.845 5.194 4.350 -0.001 0.000 0.280 652 T C 0.274 175.032 174.700 0.098 0.000 0.989 652 T CA -0.758 61.371 62.100 0.049 0.000 0.995 652 T CB 1.602 70.503 68.868 0.054 0.000 1.077 652 T HN 0.574 nan 8.240 nan 0.000 0.531 653 G N -0.143 108.754 108.800 0.161 0.000 2.682 653 G HA2 0.583 4.542 3.960 -0.001 0.000 0.300 653 G HA3 0.583 4.542 3.960 -0.001 0.000 0.300 653 G C -1.233 173.790 174.900 0.206 0.000 1.391 653 G CA -0.778 44.432 45.100 0.184 0.000 0.990 653 G HN 0.818 nan 8.290 nan 0.000 0.501 654 T N 1.278 115.921 114.554 0.148 0.000 2.937 654 T HA 0.468 4.817 4.350 -0.001 0.000 0.297 654 T C 0.251 175.011 174.700 0.100 0.000 0.991 654 T CA -0.332 61.830 62.100 0.102 0.000 0.990 654 T CB 1.642 70.528 68.868 0.030 0.000 0.991 654 T HN 0.491 nan 8.240 nan 0.000 0.440 655 T N 2.814 117.436 114.554 0.114 0.000 2.856 655 T HA 0.061 4.410 4.350 -0.001 0.000 0.306 655 T C 1.706 176.437 174.700 0.051 0.000 1.062 655 T CA -0.314 61.845 62.100 0.098 0.000 1.083 655 T CB 0.318 69.267 68.868 0.135 0.000 0.984 655 T HN 0.460 nan 8.240 nan 0.000 0.542 656 N N 1.142 119.870 118.700 0.047 0.000 2.223 656 N HA -0.067 4.673 4.740 -0.001 0.000 0.185 656 N C 1.119 176.637 175.510 0.014 0.000 1.016 656 N CA 1.126 54.194 53.050 0.030 0.000 0.863 656 N CB 0.134 38.641 38.487 0.034 0.000 0.983 656 N HN 0.536 nan 8.380 nan 0.000 0.429 657 Q N 0.406 120.218 119.800 0.020 0.000 2.186 657 Q HA 0.105 4.444 4.340 -0.001 0.000 0.241 657 Q C -0.730 175.274 176.000 0.006 0.000 0.849 657 Q CA -0.162 55.649 55.803 0.013 0.000 1.053 657 Q CB 0.642 29.395 28.738 0.024 0.000 1.146 657 Q HN 0.084 nan 8.270 nan 0.000 0.475 658 D N 0.839 121.238 120.400 -0.001 0.000 2.945 658 D HA -0.173 4.466 4.640 -0.001 0.000 0.225 658 D C 0.511 176.797 176.300 -0.024 0.000 1.158 658 D CA 1.136 55.124 54.000 -0.020 0.000 0.805 658 D CB -0.594 40.187 40.800 -0.033 0.000 1.098 658 D HN 0.372 nan 8.370 nan 0.000 0.426 659 E N 0.069 120.274 120.200 0.008 0.000 2.152 659 E HA 0.016 4.365 4.350 -0.001 0.000 0.192 659 E C 0.621 177.209 176.600 -0.021 0.000 0.983 659 E CA 0.873 57.280 56.400 0.011 0.000 0.818 659 E CB 0.159 29.898 29.700 0.065 0.000 0.758 659 E HN 0.443 nan 8.360 nan 0.000 0.467 660 N N 0.178 118.882 118.700 0.008 0.000 2.260 660 N HA 0.273 5.012 4.740 -0.001 0.000 0.293 660 N C -1.038 174.435 175.510 -0.061 0.000 1.058 660 N CA -0.448 52.575 53.050 -0.045 0.000 0.824 660 N CB 1.737 40.386 38.487 0.269 0.000 1.551 660 N HN -0.086 nan 8.380 nan 0.000 0.475 661 M N 1.335 120.753 119.600 -0.304 0.000 2.321 661 M HA 0.439 4.918 4.480 -0.001 0.000 0.315 661 M C -1.225 174.975 176.300 -0.166 0.000 1.052 661 M CA -0.285 54.928 55.300 -0.146 0.000 0.936 661 M CB 1.364 33.830 32.600 -0.224 0.000 1.639 661 M HN 0.469 nan 8.290 nan 0.000 0.433 662 W N 3.263 124.554 121.300 -0.015 0.000 2.736 662 W HA 0.754 5.414 4.660 -0.001 0.000 0.335 662 W C -0.998 175.503 176.519 -0.030 0.000 1.059 662 W CA -0.482 56.883 57.345 0.034 0.000 1.226 662 W CB 1.489 31.020 29.460 0.118 0.000 1.416 662 W HN 0.453 nan 8.180 nan 0.000 0.505 663 L N 4.853 126.190 121.223 0.190 0.000 2.409 663 L HA 0.535 4.875 4.340 -0.001 0.000 0.272 663 L C -1.122 175.720 176.870 -0.047 0.000 0.980 663 L CA -0.836 54.010 54.840 0.008 0.000 0.826 663 L CB 1.243 43.248 42.059 -0.089 0.000 1.268 663 L HN 0.324 nan 8.230 nan 0.000 0.407 664 M N 6.693 126.173 119.600 -0.201 0.000 2.227 664 M HA 0.500 4.979 4.480 -0.001 0.000 0.335 664 M C -0.910 175.236 176.300 -0.257 0.000 1.053 664 M CA -0.402 54.704 55.300 -0.323 0.000 0.973 664 M CB 1.488 33.557 32.600 -0.885 0.000 1.623 664 M HN 0.405 nan 8.290 nan 0.000 0.434 665 L N 1.650 122.804 121.223 -0.114 0.000 2.346 665 L HA 0.743 5.082 4.340 -0.001 0.000 0.274 665 L C -0.030 176.995 176.870 0.258 0.000 1.007 665 L CA -0.425 54.434 54.840 0.032 0.000 0.818 665 L CB 2.181 44.207 42.059 -0.054 0.000 1.284 665 L HN 0.658 nan 8.230 nan 0.000 0.424 666 S N -0.068 115.834 115.700 0.337 0.000 2.536 666 S HA 0.681 5.150 4.470 -0.001 0.000 0.287 666 S C -0.235 174.572 174.600 0.345 0.000 1.101 666 S CA -0.762 57.663 58.200 0.376 0.000 0.950 666 S CB 2.237 65.649 63.200 0.353 0.000 1.056 666 S HN 0.757 nan 8.310 nan 0.000 0.481 667 T N -0.616 114.033 114.554 0.160 0.000 2.910 667 T HA 0.534 4.883 4.350 -0.001 0.000 0.279 667 T C -2.379 172.307 174.700 -0.023 0.000 0.989 667 T CA -2.105 59.952 62.100 -0.071 0.000 0.968 667 T CB 0.694 69.348 68.868 -0.357 0.000 1.135 667 T HN 0.164 nan 8.240 nan 0.000 0.562 668 P HA 0.049 nan 4.420 nan 0.000 0.218 668 P C 1.583 178.804 177.300 -0.130 0.000 1.149 668 P CA 0.854 63.624 63.100 -0.550 0.000 0.817 668 P CB 0.131 31.360 31.700 -0.785 0.000 0.785 669 R N -1.360 119.074 120.500 -0.109 0.000 2.080 669 R HA 0.138 4.477 4.340 -0.001 0.000 0.222 669 R C 0.775 177.070 176.300 -0.008 0.000 1.107 669 R CA 0.743 56.812 56.100 -0.053 0.000 0.980 669 R CB -0.310 29.942 30.300 -0.079 0.000 0.879 669 R HN 0.234 nan 8.270 nan 0.000 0.439 670 L N 0.001 121.248 121.223 0.039 0.000 2.323 670 L HA 0.423 4.762 4.340 -0.001 0.000 0.265 670 L C -0.473 176.524 176.870 0.212 0.000 1.012 670 L CA -0.712 54.157 54.840 0.049 0.000 0.820 670 L CB 2.350 44.300 42.059 -0.181 0.000 1.334 670 L HN -0.121 nan 8.230 nan 0.000 0.427 671 T N 2.393 117.058 114.554 0.184 0.000 2.861 671 T HA 0.587 4.936 4.350 -0.001 0.000 0.287 671 T C -1.208 173.636 174.700 0.240 0.000 1.003 671 T CA -0.358 61.891 62.100 0.249 0.000 0.977 671 T CB 2.001 70.996 68.868 0.212 0.000 0.996 671 T HN 0.244 nan 8.240 nan 0.000 0.448 672 L N 3.198 124.597 121.223 0.294 0.000 2.372 672 L HA 0.759 5.098 4.340 -0.001 0.000 0.273 672 L C 0.156 177.124 176.870 0.164 0.000 0.989 672 L CA -0.093 54.904 54.840 0.262 0.000 0.841 672 L CB 1.001 43.307 42.059 0.412 0.000 1.225 672 L HN 0.758 nan 8.230 nan 0.000 0.414 673 G N 2.505 111.400 108.800 0.158 0.000 2.400 673 G HA2 0.620 4.579 3.960 -0.001 0.000 0.301 673 G HA3 0.620 4.579 3.960 -0.001 0.000 0.301 673 G C -0.531 174.486 174.900 0.196 0.000 1.154 673 G CA -0.189 45.014 45.100 0.173 0.000 0.852 673 G HN 0.962 nan 8.290 nan 0.000 0.511 674 G N -0.325 108.609 108.800 0.224 0.000 2.741 674 G HA2 0.481 4.440 3.960 -0.001 0.000 0.293 674 G HA3 0.481 4.440 3.960 -0.001 0.000 0.293 674 G C -1.741 173.228 174.900 0.115 0.000 1.457 674 G CA -0.708 44.492 45.100 0.166 0.000 1.098 674 G HN 0.754 nan 8.290 nan 0.000 0.536 675 W N 4.847 125.965 121.300 -0.304 0.000 2.666 675 W HA 0.789 5.448 4.660 -0.001 0.000 0.334 675 W C -0.594 175.651 176.519 -0.456 0.000 1.051 675 W CA -1.196 55.736 57.345 -0.689 0.000 1.224 675 W CB 1.391 30.113 29.460 -1.231 0.000 1.405 675 W HN 0.617 nan 8.180 nan 0.000 0.513 676 I N 3.813 123.510 120.570 -1.455 0.000 2.730 676 I HA 1.058 5.227 4.170 -0.001 0.000 0.298 676 I C -0.048 174.669 176.117 -2.333 0.000 1.089 676 I CA -0.954 59.300 61.300 -1.743 0.000 1.041 676 I CB 2.037 39.488 38.000 -0.915 0.000 1.235 676 I HN 0.753 nan 8.210 nan 0.000 0.423 677 G N 2.184 109.745 108.800 -2.064 0.000 2.342 677 G HA2 0.419 4.379 3.960 -0.001 0.000 0.297 677 G HA3 0.419 4.379 3.960 -0.001 0.000 0.297 677 G C -2.114 172.383 174.900 -0.672 0.000 1.313 677 G CA -0.892 43.591 45.100 -1.029 0.000 0.830 677 G HN 0.837 nan 8.290 nan 0.000 0.506 678 H N -0.320 118.650 119.070 -0.167 0.000 2.502 678 H HA 0.406 4.961 4.556 -0.002 0.000 0.338 678 H C 0.428 175.840 175.328 0.140 0.000 1.155 678 H CA -0.502 55.510 56.048 -0.062 0.000 1.237 678 H CB 1.864 31.470 29.762 -0.259 0.000 1.534 678 H HN 0.355 nan 8.280 nan 0.000 0.523 679 D N 0.536 121.129 120.400 0.323 0.000 2.144 679 D HA -0.154 4.486 4.640 -0.001 0.000 0.199 679 D C 1.222 177.649 176.300 0.212 0.000 0.984 679 D CA 1.339 55.507 54.000 0.280 0.000 0.834 679 D CB -0.137 40.813 40.800 0.250 0.000 0.955 679 D HN 0.703 nan 8.370 nan 0.000 0.465 680 D N -0.904 119.628 120.400 0.221 0.000 2.319 680 D HA -0.051 4.589 4.640 -0.001 0.000 0.230 680 D C 0.119 176.527 176.300 0.179 0.000 1.094 680 D CA -0.011 54.095 54.000 0.177 0.000 0.856 680 D CB -0.406 40.489 40.800 0.157 0.000 0.915 680 D HN 0.023 nan 8.370 nan 0.000 0.517 681 N N -0.435 118.376 118.700 0.185 0.000 2.909 681 N HA -0.219 4.520 4.740 -0.001 0.000 0.242 681 N C -0.236 175.355 175.510 0.134 0.000 0.975 681 N CA 1.083 54.222 53.050 0.148 0.000 0.921 681 N CB -2.058 36.502 38.487 0.122 0.000 1.112 681 N HN 0.740 nan 8.380 nan 0.000 0.581 682 H N -0.528 118.599 119.070 0.094 0.000 2.603 682 H HA 0.562 5.117 4.556 -0.002 0.000 0.370 682 H C 0.204 175.597 175.328 0.110 0.000 1.225 682 H CA 0.039 56.113 56.048 0.044 0.000 1.410 682 H CB 0.554 30.284 29.762 -0.054 0.000 1.495 682 H HN -0.062 nan 8.280 nan 0.000 0.602 683 S N 1.194 116.961 115.700 0.111 0.000 2.549 683 S HA 0.164 4.633 4.470 -0.001 0.000 0.279 683 S C 0.279 174.899 174.600 0.033 0.000 1.321 683 S CA -0.695 57.536 58.200 0.051 0.000 1.054 683 S CB 0.062 63.304 63.200 0.070 0.000 0.899 683 S HN 0.406 nan 8.310 nan 0.000 0.497 684 L N 2.135 123.346 121.223 -0.020 0.000 2.479 684 L HA 0.315 4.654 4.340 -0.001 0.000 0.249 684 L C 1.150 178.010 176.870 -0.016 0.000 1.178 684 L CA -0.639 54.179 54.840 -0.037 0.000 0.811 684 L CB 0.316 42.274 42.059 -0.167 0.000 1.187 684 L HN 0.718 nan 8.230 nan 0.000 0.480 685 S N -0.766 114.921 115.700 -0.023 0.000 2.596 685 S HA -0.030 4.439 4.470 -0.001 0.000 0.260 685 S C 0.630 175.208 174.600 -0.036 0.000 1.336 685 S CA -0.276 57.912 58.200 -0.019 0.000 0.993 685 S CB 0.839 64.028 63.200 -0.018 0.000 0.923 685 S HN 0.716 nan 8.310 nan 0.000 0.567 686 Q N 0.028 119.806 119.800 -0.036 0.000 2.224 686 Q HA -0.115 4.224 4.340 -0.001 0.000 0.203 686 Q C 1.171 177.141 176.000 -0.050 0.000 0.970 686 Q CA 1.192 56.963 55.803 -0.053 0.000 0.865 686 Q CB -0.101 28.599 28.738 -0.064 0.000 0.922 686 Q HN 0.776 nan 8.270 nan 0.000 0.445 687 Q N -1.028 118.758 119.800 -0.023 0.000 2.220 687 Q HA 0.217 4.556 4.340 -0.001 0.000 0.205 687 Q C 1.304 177.322 176.000 0.029 0.000 0.865 687 Q CA 0.471 56.294 55.803 0.033 0.000 0.960 687 Q CB 0.896 29.681 28.738 0.079 0.000 1.097 687 Q HN 0.404 nan 8.270 nan 0.000 0.493 688 A N 0.963 123.762 122.820 -0.035 0.000 1.940 688 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 688 A C 2.103 179.636 177.584 -0.084 0.000 1.176 688 A CA 1.901 53.886 52.037 -0.087 0.000 0.631 688 A CB -0.618 18.292 19.000 -0.150 0.000 0.814 688 A HN 0.445 nan 8.150 nan 0.000 0.446 689 G N -2.166 106.604 108.800 -0.049 0.000 2.408 689 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.213 689 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.213 689 G C 1.522 176.436 174.900 0.024 0.000 1.177 689 G CA 0.941 46.022 45.100 -0.032 0.000 0.802 689 G HN 0.522 nan 8.290 nan 0.000 0.533 690 Y N 1.507 121.766 120.300 -0.068 0.000 2.114 690 Y HA -0.148 4.402 4.550 -0.002 0.000 0.282 690 Y C 2.923 178.793 175.900 -0.050 0.000 1.165 690 Y CA 2.291 60.355 58.100 -0.059 0.000 1.148 690 Y CB -0.130 38.289 38.460 -0.068 0.000 0.972 690 Y HN 0.251 nan 8.280 nan 0.000 0.504 691 S N -1.286 114.376 115.700 -0.063 0.000 2.877 691 S HA 0.039 4.508 4.470 -0.001 0.000 0.230 691 S C 1.557 176.103 174.600 -0.091 0.000 0.999 691 S CA 0.570 58.682 58.200 -0.147 0.000 0.866 691 S CB -0.509 62.677 63.200 -0.023 0.000 0.819 691 S HN 0.556 nan 8.310 nan 0.000 0.607 692 N N 2.548 121.211 118.700 -0.062 0.000 2.058 692 N HA -0.069 4.670 4.740 -0.001 0.000 0.191 692 N C 1.591 177.072 175.510 -0.048 0.000 1.037 692 N CA 1.678 54.684 53.050 -0.073 0.000 0.848 692 N CB -0.526 37.897 38.487 -0.105 0.000 1.021 692 N HN 0.446 nan 8.380 nan 0.000 0.422 693 N N 0.174 118.835 118.700 -0.064 0.000 2.188 693 N HA -0.026 4.713 4.740 -0.001 0.000 0.184 693 N C 1.193 176.732 175.510 0.048 0.000 1.018 693 N CA 1.097 54.140 53.050 -0.012 0.000 0.858 693 N CB -0.139 38.295 38.487 -0.088 0.000 0.989 693 N HN 0.087 nan 8.380 nan 0.000 0.426 694 S N -0.151 115.542 115.700 -0.011 0.000 2.382 694 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 694 S C 1.678 176.304 174.600 0.043 0.000 1.027 694 S CA 1.018 59.230 58.200 0.020 0.000 0.991 694 S CB -0.577 62.596 63.200 -0.046 0.000 0.823 694 S HN 0.571 nan 8.310 nan 0.000 0.469 695 N N 0.126 118.819 118.700 -0.011 0.000 2.216 695 N HA -0.170 4.569 4.740 -0.001 0.000 0.183 695 N C 1.878 177.442 175.510 0.089 0.000 1.017 695 N CA 1.001 54.042 53.050 -0.016 0.000 0.861 695 N CB -0.241 38.225 38.487 -0.035 0.000 0.986 695 N HN 0.501 nan 8.380 nan 0.000 0.428 696 Y N 1.365 121.648 120.300 -0.027 0.000 2.181 696 Y HA -0.045 4.504 4.550 -0.002 0.000 0.288 696 Y C 2.352 178.272 175.900 0.035 0.000 1.146 696 Y CA 1.473 59.560 58.100 -0.021 0.000 1.164 696 Y CB -0.300 38.111 38.460 -0.081 0.000 0.982 696 Y HN 0.028 nan 8.280 nan 0.000 0.515 697 M N -0.142 119.383 119.600 -0.125 0.000 2.229 697 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 697 M C 2.419 178.672 176.300 -0.077 0.000 1.063 697 M CA 1.392 56.563 55.300 -0.215 0.000 1.114 697 M CB -0.356 32.207 32.600 -0.062 0.000 1.387 697 M HN 0.490 nan 8.290 nan 0.000 0.420 698 A N -0.436 122.371 122.820 -0.022 0.000 1.933 698 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 698 A C 1.844 179.223 177.584 -0.343 0.000 1.175 698 A CA 1.446 53.331 52.037 -0.254 0.000 0.628 698 A CB -1.018 17.658 19.000 -0.540 0.000 0.814 698 A HN 0.476 nan 8.150 nan 0.000 0.444 699 H N -1.238 117.619 119.070 -0.354 0.000 2.357 699 H HA -0.098 4.457 4.556 -0.001 0.000 0.301 699 H C 2.144 177.306 175.328 -0.277 0.000 1.082 699 H CA 1.843 57.637 56.048 -0.423 0.000 1.342 699 H CB -0.243 29.138 29.762 -0.636 0.000 1.389 699 H HN 0.461 nan 8.280 nan 0.000 0.511 700 L N 0.662 121.761 121.223 -0.206 0.000 2.056 700 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 700 L C 2.393 179.297 176.870 0.057 0.000 1.078 700 L CA 1.059 55.819 54.840 -0.133 0.000 0.749 700 L CB -0.671 41.176 42.059 -0.354 0.000 0.901 700 L HN -0.077 nan 8.230 nan 0.000 0.433 701 V N 0.491 120.444 119.914 0.065 0.000 2.392 701 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 701 V C 2.479 178.696 176.094 0.204 0.000 1.059 701 V CA 2.024 64.456 62.300 0.221 0.000 1.051 701 V CB -0.995 30.786 31.823 -0.069 0.000 0.658 701 V HN 0.630 nan 8.190 nan 0.000 0.455 702 N N 0.522 119.227 118.700 0.009 0.000 2.106 702 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 702 N C 1.791 177.363 175.510 0.105 0.000 1.029 702 N CA 1.702 54.756 53.050 0.007 0.000 0.848 702 N CB -0.398 38.008 38.487 -0.136 0.000 1.007 702 N HN 0.387 nan 8.380 nan 0.000 0.423 703 A N 0.512 123.393 122.820 0.101 0.000 1.948 703 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 703 A C 2.337 180.011 177.584 0.149 0.000 1.177 703 A CA 1.324 53.437 52.037 0.127 0.000 0.636 703 A CB -0.859 18.220 19.000 0.131 0.000 0.815 703 A HN 0.429 nan 8.150 nan 0.000 0.449 704 I N -1.083 119.619 120.570 0.220 0.000 2.315 704 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 704 I C 2.830 179.068 176.117 0.200 0.000 1.117 704 I CA 1.301 62.718 61.300 0.196 0.000 1.404 704 I CB -0.230 37.927 38.000 0.261 0.000 1.071 704 I HN 0.414 nan 8.210 nan 0.000 0.419 705 Q N 0.483 120.496 119.800 0.355 0.000 2.046 705 Q HA -0.214 4.125 4.340 -0.001 0.000 0.200 705 Q C 2.241 178.338 176.000 0.162 0.000 0.975 705 Q CA 1.405 57.398 55.803 0.317 0.000 0.836 705 Q CB -0.053 28.910 28.738 0.374 0.000 0.896 705 Q HN 0.440 nan 8.270 nan 0.000 0.428 706 Q N -0.227 119.648 119.800 0.126 0.000 2.152 706 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 706 Q C 1.768 177.805 176.000 0.062 0.000 0.985 706 Q CA 1.620 57.472 55.803 0.081 0.000 0.863 706 Q CB -0.477 28.305 28.738 0.073 0.000 0.904 706 Q HN 0.418 nan 8.270 nan 0.000 0.422 707 A N -0.721 122.135 122.820 0.061 0.000 2.072 707 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 707 A C 1.168 178.761 177.584 0.015 0.000 1.156 707 A CA 0.862 52.917 52.037 0.031 0.000 0.701 707 A CB 0.296 19.309 19.000 0.023 0.000 0.816 707 A HN 0.136 nan 8.150 nan 0.000 0.458 708 S N -0.814 114.901 115.700 0.025 0.000 2.413 708 S HA 0.441 4.910 4.470 -0.001 0.000 0.170 708 S C -2.683 171.932 174.600 0.025 0.000 1.294 708 S CA -0.802 57.398 58.200 0.000 0.000 1.201 708 S CB 0.763 63.938 63.200 -0.041 0.000 1.328 708 S HN 0.057 nan 8.310 nan 0.000 0.418 709 P HA 0.117 nan 4.420 nan 0.000 0.234 709 P C 0.563 177.906 177.300 0.073 0.000 1.167 709 P CA 0.548 63.690 63.100 0.071 0.000 0.763 709 P CB 0.281 32.011 31.700 0.050 0.000 0.835 710 S N -1.624 114.097 115.700 0.035 0.000 2.650 710 S HA 0.195 4.664 4.470 -0.001 0.000 0.240 710 S C 1.226 175.826 174.600 -0.001 0.000 1.007 710 S CA -0.348 57.869 58.200 0.028 0.000 0.984 710 S CB -0.484 62.718 63.200 0.004 0.000 0.910 710 S HN 0.023 nan 8.310 nan 0.000 0.509 711 I N 0.345 120.889 120.570 -0.042 0.000 2.546 711 I HA 0.004 4.173 4.170 -0.001 0.000 0.255 711 I C 1.252 177.243 176.117 -0.211 0.000 1.163 711 I CA 1.335 62.536 61.300 -0.166 0.000 1.457 711 I CB 0.071 37.913 38.000 -0.264 0.000 1.092 711 I HN 0.428 nan 8.210 nan 0.000 0.434 712 W N 1.416 122.688 121.300 -0.046 0.000 2.518 712 W HA 0.329 4.988 4.660 -0.002 0.000 0.273 712 W C 1.440 177.857 176.519 -0.170 0.000 1.247 712 W CA 0.972 58.247 57.345 -0.117 0.000 1.288 712 W CB -0.638 28.747 29.460 -0.125 0.000 1.107 712 W HN 0.265 nan 8.180 nan 0.000 0.586 713 G N 0.557 109.395 108.800 0.064 0.000 2.712 713 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.686 713 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.686 713 G C -0.103 174.765 174.900 -0.055 0.000 1.321 713 G CA -0.253 44.831 45.100 -0.026 0.000 0.813 713 G HN 0.110 nan 8.290 nan 0.000 0.599 714 N N 0.089 118.746 118.700 -0.071 0.000 2.171 714 N HA 0.153 4.893 4.740 -0.001 0.000 0.212 714 N C 0.490 175.939 175.510 -0.102 0.000 1.184 714 N CA 0.300 53.306 53.050 -0.073 0.000 0.888 714 N CB 0.591 39.054 38.487 -0.040 0.000 1.038 714 N HN 0.654 nan 8.380 nan 0.000 0.517 715 E N 0.783 120.901 120.200 -0.137 0.000 2.410 715 E HA 0.209 4.558 4.350 -0.001 0.000 0.255 715 E C 0.397 176.863 176.600 -0.224 0.000 1.194 715 E CA 0.232 56.536 56.400 -0.160 0.000 0.955 715 E CB 0.967 30.554 29.700 -0.188 0.000 0.988 715 E HN -0.017 nan 8.360 nan 0.000 0.461 716 R N 0.697 121.076 120.500 -0.202 0.000 2.750 716 R HA 0.390 4.729 4.340 -0.001 0.000 0.281 716 R C -0.630 175.551 176.300 -0.199 0.000 0.972 716 R CA -0.840 55.152 56.100 -0.181 0.000 0.912 716 R CB 0.802 31.073 30.300 -0.048 0.000 1.187 716 R HN 0.343 nan 8.270 nan 0.000 0.464 717 F N 1.015 120.957 119.950 -0.014 0.000 2.471 717 F HA 0.370 4.896 4.527 -0.002 0.000 0.353 717 F C 0.841 176.633 175.800 -0.014 0.000 1.113 717 F CA 0.382 58.377 58.000 -0.008 0.000 1.262 717 F CB 0.845 39.845 39.000 0.000 0.000 1.146 717 F HN 0.550 nan 8.300 nan 0.000 0.578 718 A N 2.980 125.906 122.820 0.177 0.000 2.549 718 A HA 0.661 4.980 4.320 -0.001 0.000 0.297 718 A C -1.481 176.123 177.584 0.032 0.000 1.061 718 A CA -0.858 51.223 52.037 0.073 0.000 0.690 718 A CB 0.982 20.002 19.000 0.033 0.000 1.287 718 A HN 0.462 nan 8.150 nan 0.000 0.402 719 L N 1.810 123.008 121.223 -0.040 0.000 2.540 719 L HA 0.089 4.428 4.340 -0.001 0.000 0.276 719 L C 0.629 177.476 176.870 -0.038 0.000 1.212 719 L CA 0.560 55.344 54.840 -0.094 0.000 0.893 719 L CB -0.441 41.484 42.059 -0.224 0.000 1.138 719 L HN 0.840 nan 8.230 nan 0.000 0.491 720 D N 4.925 125.317 120.400 -0.014 0.000 2.449 720 D HA 0.050 4.689 4.640 -0.001 0.000 0.236 720 D C -1.499 174.804 176.300 0.004 0.000 1.149 720 D CA -0.696 53.311 54.000 0.010 0.000 0.878 720 D CB 1.001 41.818 40.800 0.029 0.000 1.198 720 D HN 0.363 nan 8.370 nan 0.000 0.446 721 P HA -0.067 nan 4.420 nan 0.000 0.223 721 P C 0.820 178.139 177.300 0.031 0.000 1.151 721 P CA 0.731 63.842 63.100 0.019 0.000 0.787 721 P CB 0.050 31.764 31.700 0.022 0.000 0.788 722 S N -1.596 114.127 115.700 0.038 0.000 2.607 722 S HA 0.015 4.484 4.470 -0.001 0.000 0.224 722 S C 0.840 175.481 174.600 0.067 0.000 0.969 722 S CA -0.134 58.097 58.200 0.051 0.000 0.927 722 S CB -1.282 61.951 63.200 0.054 0.000 0.772 722 S HN -0.138 nan 8.310 nan 0.000 0.533 723 V N 2.547 122.494 119.914 0.056 0.000 2.673 723 V HA 0.124 4.243 4.120 -0.001 0.000 0.303 723 V C 0.305 176.470 176.094 0.118 0.000 1.046 723 V CA -0.130 62.218 62.300 0.080 0.000 1.126 723 V CB 1.006 32.833 31.823 0.006 0.000 0.934 723 V HN 0.360 nan 8.190 nan 0.000 0.487 724 V N 6.402 126.424 119.914 0.181 0.000 2.439 724 V HA 0.346 4.465 4.120 -0.001 0.000 0.282 724 V C 0.238 176.486 176.094 0.256 0.000 1.039 724 V CA -0.828 61.582 62.300 0.184 0.000 0.913 724 V CB 1.411 33.331 31.823 0.162 0.000 0.983 724 V HN 0.818 nan 8.190 nan 0.000 0.460 725 K N 2.842 123.365 120.400 0.204 0.000 2.130 725 K HA 0.695 5.014 4.320 -0.001 0.000 0.268 725 K C -0.550 176.118 176.600 0.114 0.000 0.983 725 K CA -0.356 56.069 56.287 0.230 0.000 0.893 725 K CB 1.661 34.294 32.500 0.221 0.000 1.066 725 K HN 0.656 nan 8.250 nan 0.000 0.450 726 S N 1.387 117.140 115.700 0.088 0.000 2.542 726 S HA 0.156 4.625 4.470 -0.001 0.000 0.293 726 S C -1.060 173.540 174.600 -0.001 0.000 1.089 726 S CA -0.981 57.219 58.200 -0.000 0.000 0.961 726 S CB 1.626 64.773 63.200 -0.089 0.000 1.062 726 S HN 0.668 nan 8.310 nan 0.000 0.483 727 E N 1.340 121.530 120.200 -0.016 0.000 2.115 727 E HA 0.563 4.912 4.350 -0.001 0.000 0.282 727 E C -0.321 176.263 176.600 -0.026 0.000 0.987 727 E CA -0.804 55.585 56.400 -0.019 0.000 0.797 727 E CB 0.819 30.511 29.700 -0.013 0.000 1.086 727 E HN 0.400 nan 8.360 nan 0.000 0.397 728 V N 1.384 121.285 119.914 -0.022 0.000 3.158 728 V HA 0.564 4.683 4.120 -0.001 0.000 0.315 728 V C -0.362 175.710 176.094 -0.038 0.000 1.148 728 V CA -1.372 60.914 62.300 -0.023 0.000 1.042 728 V CB 1.214 33.042 31.823 0.008 0.000 1.101 728 V HN 0.703 nan 8.190 nan 0.000 0.448 729 L N 1.725 122.915 121.223 -0.055 0.000 2.349 729 L HA 0.418 4.757 4.340 -0.001 0.000 0.275 729 L C 1.741 178.557 176.870 -0.091 0.000 1.115 729 L CA -0.110 54.683 54.840 -0.078 0.000 0.820 729 L CB 0.600 42.593 42.059 -0.110 0.000 1.135 729 L HN 0.742 nan 8.230 nan 0.000 0.445 730 K N 0.992 121.342 120.400 -0.083 0.000 2.173 730 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 730 K C 1.876 178.401 176.600 -0.124 0.000 1.046 730 K CA 1.959 58.194 56.287 -0.087 0.000 0.929 730 K CB -0.065 32.392 32.500 -0.071 0.000 0.720 730 K HN 0.850 nan 8.250 nan 0.000 0.453 731 S N -0.764 114.831 115.700 -0.175 0.000 2.478 731 S HA -0.045 4.424 4.470 -0.001 0.000 0.222 731 S C 1.745 176.082 174.600 -0.439 0.000 1.008 731 S CA 1.091 59.138 58.200 -0.256 0.000 0.928 731 S CB 0.190 63.229 63.200 -0.268 0.000 0.781 731 S HN 0.371 nan 8.310 nan 0.000 0.518 732 T N -3.852 110.432 114.554 -0.450 0.000 3.016 732 T HA 0.475 4.824 4.350 -0.001 0.000 0.271 732 T C 1.591 176.181 174.700 -0.184 0.000 0.968 732 T CA 0.694 62.372 62.100 -0.704 0.000 0.891 732 T CB -0.157 68.171 68.868 -0.900 0.000 1.149 732 T HN 1.012 nan 8.240 nan 0.000 0.524 733 G N 1.490 110.237 108.800 -0.088 0.000 2.225 733 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.272 733 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.272 733 G C -0.112 174.846 174.900 0.097 0.000 0.996 733 G CA 1.021 46.141 45.100 0.032 0.000 0.710 733 G HN 0.719 nan 8.290 nan 0.000 0.522 734 Q N -0.893 118.925 119.800 0.029 0.000 2.306 734 Q HA 0.583 4.922 4.340 -0.001 0.000 0.269 734 Q C 0.252 176.242 176.000 -0.017 0.000 1.053 734 Q CA -0.991 54.832 55.803 0.034 0.000 0.879 734 Q CB 1.232 30.008 28.738 0.064 0.000 1.344 734 Q HN 0.303 nan 8.270 nan 0.000 0.464 735 K N 1.944 122.323 120.400 -0.034 0.000 2.485 735 K HA 0.087 4.406 4.320 -0.001 0.000 0.277 735 K C -2.283 174.303 176.600 -0.023 0.000 0.990 735 K CA -1.108 55.156 56.287 -0.039 0.000 0.994 735 K CB -0.172 32.295 32.500 -0.054 0.000 0.906 735 K HN 0.299 nan 8.250 nan 0.000 0.488 736 P HA 0.005 nan 4.420 nan 0.000 0.266 736 P C -0.129 177.171 177.300 -0.000 0.000 1.193 736 P CA 0.091 63.184 63.100 -0.010 0.000 0.770 736 P CB 0.870 32.562 31.700 -0.012 0.000 0.836 737 G N -0.763 108.046 108.800 0.014 0.000 2.340 737 G HA2 0.574 4.533 3.960 -0.001 0.000 0.299 737 G HA3 0.574 4.533 3.960 -0.001 0.000 0.299 737 G C -1.789 173.126 174.900 0.025 0.000 1.291 737 G CA -0.406 44.703 45.100 0.016 0.000 0.841 737 G HN 0.479 nan 8.290 nan 0.000 0.500 738 K N -0.470 119.939 120.400 0.014 0.000 2.358 738 K HA 0.856 5.175 4.320 -0.001 0.000 0.260 738 K C -0.726 175.868 176.600 -0.010 0.000 0.956 738 K CA -0.555 55.732 56.287 0.001 0.000 0.834 738 K CB 1.722 34.215 32.500 -0.012 0.000 1.102 738 K HN 1.392 nan 8.250 nan 0.000 0.431 739 V N 1.278 121.168 119.914 -0.039 0.000 2.823 739 V HA 0.634 4.753 4.120 -0.001 0.000 0.312 739 V C 0.274 176.269 176.094 -0.166 0.000 1.072 739 V CA -0.868 61.381 62.300 -0.085 0.000 0.937 739 V CB 2.152 33.904 31.823 -0.118 0.000 1.013 739 V HN 0.993 nan 8.190 nan 0.000 0.430 740 S N 2.175 117.768 115.700 -0.179 0.000 2.457 740 S HA 0.769 5.238 4.470 -0.001 0.000 0.289 740 S C -0.773 173.621 174.600 -0.343 0.000 1.163 740 S CA -0.584 57.484 58.200 -0.220 0.000 1.078 740 S CB 1.351 64.445 63.200 -0.176 0.000 0.987 740 S HN 0.532 nan 8.310 nan 0.000 0.482 741 V N 3.424 123.144 119.914 -0.323 0.000 2.483 741 V HA 0.497 4.616 4.120 -0.001 0.000 0.297 741 V C -0.192 175.766 176.094 -0.226 0.000 1.027 741 V CA -0.660 61.429 62.300 -0.351 0.000 0.855 741 V CB 0.854 32.481 31.823 -0.326 0.000 0.995 741 V HN 1.047 nan 8.190 nan 0.000 0.424 742 E N 3.442 123.500 120.200 -0.238 0.000 2.694 742 E HA -0.273 4.076 4.350 -0.001 0.000 0.272 742 E C 1.255 177.773 176.600 -0.138 0.000 1.040 742 E CA 1.028 57.340 56.400 -0.146 0.000 0.809 742 E CB -1.529 28.127 29.700 -0.074 0.000 1.389 742 E HN 1.559 nan 8.360 nan 0.000 0.413 743 G N 0.655 109.349 108.800 -0.178 0.000 3.639 743 G HA2 -0.457 3.503 3.960 -0.001 0.000 0.224 743 G HA3 -0.457 3.503 3.960 -0.001 0.000 0.224 743 G C 0.448 175.274 174.900 -0.123 0.000 1.339 743 G CA 0.928 45.944 45.100 -0.140 0.000 0.933 743 G HN 0.361 nan 8.290 nan 0.000 0.568 744 K N 2.182 122.521 120.400 -0.101 0.000 2.453 744 K HA 0.333 4.652 4.320 -0.001 0.000 0.280 744 K C 0.577 177.120 176.600 -0.096 0.000 1.045 744 K CA 0.228 56.466 56.287 -0.082 0.000 1.059 744 K CB 0.308 32.773 32.500 -0.059 0.000 0.901 744 K HN 0.502 nan 8.250 nan 0.000 0.475 745 E N 2.357 122.508 120.200 -0.083 0.000 2.408 745 E HA 0.136 4.485 4.350 -0.001 0.000 0.259 745 E C -1.042 175.516 176.600 -0.070 0.000 1.110 745 E CA -0.326 56.023 56.400 -0.084 0.000 0.929 745 E CB 0.715 30.378 29.700 -0.062 0.000 0.971 745 E HN 0.327 nan 8.360 nan 0.000 0.438 746 V N 0.536 120.406 119.914 -0.073 0.000 3.012 746 V HA 0.471 4.591 4.120 -0.001 0.000 0.307 746 V C -0.963 175.121 176.094 -0.017 0.000 1.166 746 V CA -1.203 61.073 62.300 -0.039 0.000 0.974 746 V CB 1.775 33.579 31.823 -0.032 0.000 1.040 746 V HN 0.583 nan 8.190 nan 0.000 0.428 747 E N 1.861 122.063 120.200 0.004 0.000 2.081 747 E HA 0.580 4.930 4.350 -0.001 0.000 0.276 747 E C -0.806 175.815 176.600 0.035 0.000 0.950 747 E CA -0.366 56.042 56.400 0.013 0.000 0.776 747 E CB 1.329 31.033 29.700 0.007 0.000 1.094 747 E HN 0.699 nan 8.360 nan 0.000 0.402 748 V N 4.391 124.336 119.914 0.051 0.000 2.465 748 V HA 0.663 4.782 4.120 -0.001 0.000 0.279 748 V C 0.508 176.622 176.094 0.032 0.000 1.045 748 V CA -0.245 62.099 62.300 0.072 0.000 0.938 748 V CB 0.820 32.721 31.823 0.129 0.000 0.986 748 V HN 0.874 nan 8.190 nan 0.000 0.467 749 T N 0.708 115.274 114.554 0.021 0.000 2.671 749 T HA 0.952 5.301 4.350 -0.001 0.000 0.300 749 T C -0.112 174.583 174.700 -0.008 0.000 1.238 749 T CA -0.188 61.912 62.100 0.001 0.000 1.020 749 T CB 1.719 70.589 68.868 0.003 0.000 1.503 749 T HN 1.854 nan 8.240 nan 0.000 0.497 750 G N 0.481 109.272 108.800 -0.015 0.000 2.357 750 G HA2 0.438 4.397 3.960 -0.001 0.000 0.289 750 G HA3 0.438 4.397 3.960 -0.001 0.000 0.289 750 G C -0.441 174.443 174.900 -0.026 0.000 1.302 750 G CA -0.143 44.945 45.100 -0.021 0.000 0.936 750 G HN 1.864 nan 8.290 nan 0.000 0.513 751 S N -0.752 114.931 115.700 -0.030 0.000 2.572 751 S HA 0.638 5.107 4.470 -0.001 0.000 0.279 751 S C 0.672 175.251 174.600 -0.036 0.000 1.341 751 S CA 1.126 59.310 58.200 -0.028 0.000 1.043 751 S CB 1.098 64.283 63.200 -0.025 0.000 0.887 751 S HN 2.105 nan 8.310 nan 0.000 0.516 752 T N -0.928 113.608 114.554 -0.030 0.000 2.883 752 T HA 0.823 5.172 4.350 -0.001 0.000 0.284 752 T C -0.406 174.274 174.700 -0.034 0.000 1.041 752 T CA -0.778 61.301 62.100 -0.034 0.000 1.007 752 T CB 1.345 70.196 68.868 -0.028 0.000 1.220 752 T HN 1.206 nan 8.240 nan 0.000 0.552 753 V N -0.322 119.569 119.914 -0.040 0.000 3.204 753 V HA 0.560 4.679 4.120 -0.001 0.000 0.298 753 V C -0.974 175.080 176.094 -0.067 0.000 1.328 753 V CA -0.692 61.578 62.300 -0.050 0.000 1.035 753 V CB 2.520 34.307 31.823 -0.059 0.000 1.095 753 V HN 1.268 nan 8.190 nan 0.000 0.442 754 T N 3.348 117.844 114.554 -0.097 0.000 2.832 754 T HA 0.503 4.852 4.350 -0.001 0.000 0.296 754 T C -0.242 174.259 174.700 -0.332 0.000 0.968 754 T CA 0.082 62.092 62.100 -0.149 0.000 1.107 754 T CB 1.157 69.955 68.868 -0.117 0.000 0.916 754 T HN 0.792 nan 8.240 nan 0.000 0.517 755 S N 2.088 117.638 115.700 -0.250 0.000 2.500 755 S HA 0.617 5.086 4.470 -0.001 0.000 0.301 755 S C -1.445 173.107 174.600 -0.081 0.000 1.092 755 S CA -0.792 57.274 58.200 -0.223 0.000 1.030 755 S CB 0.384 63.652 63.200 0.113 0.000 1.031 755 S HN 0.486 nan 8.310 nan 0.000 0.483 756 Y N 2.313 122.714 120.300 0.168 0.000 2.361 756 Y HA 0.651 5.200 4.550 -0.002 0.000 0.332 756 Y C -0.290 175.711 175.900 0.168 0.000 1.101 756 Y CA -0.918 57.293 58.100 0.186 0.000 1.137 756 Y CB 0.755 39.259 38.460 0.074 0.000 1.207 756 Y HN 0.646 nan 8.280 nan 0.000 0.463 757 W N -0.242 121.177 121.300 0.197 0.000 2.882 757 W HA 0.698 5.357 4.660 -0.001 0.000 0.345 757 W C -0.215 176.368 176.519 0.107 0.000 1.125 757 W CA -1.151 56.267 57.345 0.122 0.000 1.167 757 W CB 1.887 31.398 29.460 0.085 0.000 1.431 757 W HN 0.507 nan 8.180 nan 0.000 0.543 758 A N 1.940 124.943 122.820 0.305 0.000 2.637 758 A HA 0.263 4.582 4.320 -0.001 0.000 0.293 758 A C 0.027 177.742 177.584 0.218 0.000 1.216 758 A CA -0.271 51.891 52.037 0.209 0.000 0.956 758 A CB -1.198 17.884 19.000 0.136 0.000 1.174 758 A HN 0.527 nan 8.150 nan 0.000 0.525 759 N N -0.756 118.110 118.700 0.277 0.000 2.776 759 N HA 0.552 5.291 4.740 -0.001 0.000 0.319 759 N C 0.871 176.464 175.510 0.139 0.000 1.316 759 N CA 0.143 53.316 53.050 0.206 0.000 0.890 759 N CB 0.304 38.933 38.487 0.236 0.000 1.165 759 N HN -0.036 nan 8.380 nan 0.000 0.596 760 K N -0.406 120.050 120.400 0.092 0.000 2.067 760 K HA 0.084 4.404 4.320 -0.001 0.000 0.203 760 K C 1.931 178.547 176.600 0.027 0.000 1.048 760 K CA 1.579 57.901 56.287 0.057 0.000 0.954 760 K CB -1.469 31.056 32.500 0.042 0.000 0.737 760 K HN 0.690 nan 8.250 nan 0.000 0.444 761 S N -0.465 115.233 115.700 -0.003 0.000 2.562 761 S HA 0.392 4.861 4.470 -0.001 0.000 0.221 761 S C 1.487 176.003 174.600 -0.140 0.000 0.975 761 S CA 0.095 58.258 58.200 -0.061 0.000 0.918 761 S CB -0.551 62.606 63.200 -0.072 0.000 0.772 761 S HN 1.404 nan 8.310 nan 0.000 0.531 762 G N 1.741 110.446 108.800 -0.158 0.000 2.601 762 G HA2 0.033 3.993 3.960 -0.001 0.000 0.252 762 G HA3 0.033 3.993 3.960 -0.001 0.000 0.252 762 G C -0.014 174.268 174.900 -1.030 0.000 1.294 762 G CA -0.583 44.279 45.100 -0.395 0.000 0.912 762 G HN 1.159 nan 8.290 nan 0.000 0.574 763 A N 1.623 123.643 122.820 -1.333 0.000 2.371 763 A HA 0.737 5.056 4.320 -0.001 0.000 0.257 763 A C -0.794 176.407 177.584 -0.638 0.000 1.089 763 A CA 0.089 51.254 52.037 -1.453 0.000 0.794 763 A CB 0.210 18.755 19.000 -0.757 0.000 1.029 763 A HN 0.860 nan 8.150 nan 0.000 0.488 764 P HA 0.411 nan 4.420 nan 0.000 0.279 764 P C -0.364 176.874 177.300 -0.105 0.000 1.282 764 P CA -0.213 62.770 63.100 -0.195 0.000 0.788 764 P CB 0.732 32.379 31.700 -0.087 0.000 1.139 765 A N 0.145 122.932 122.820 -0.054 0.000 2.340 765 A HA 0.366 4.685 4.320 -0.001 0.000 0.268 765 A C 0.281 177.883 177.584 0.029 0.000 1.100 765 A CA -0.170 51.856 52.037 -0.017 0.000 0.803 765 A CB -0.844 18.148 19.000 -0.013 0.000 1.043 765 A HN 0.491 nan 8.150 nan 0.000 0.488 766 T N 2.642 117.224 114.554 0.047 0.000 2.866 766 T HA 0.295 4.644 4.350 -0.001 0.000 0.293 766 T C 0.950 175.741 174.700 0.151 0.000 1.005 766 T CA 0.951 63.113 62.100 0.104 0.000 1.162 766 T CB -0.349 68.570 68.868 0.085 0.000 0.968 766 T HN 0.989 nan 8.240 nan 0.000 0.530 767 S N 2.941 118.767 115.700 0.209 0.000 2.801 767 S HA 0.471 4.940 4.470 -0.001 0.000 0.312 767 S C 0.793 175.593 174.600 0.332 0.000 1.112 767 S CA -1.030 57.290 58.200 0.200 0.000 0.943 767 S CB 0.715 63.995 63.200 0.135 0.000 1.269 767 S HN 0.663 nan 8.310 nan 0.000 0.558 768 Y N 2.010 122.387 120.300 0.128 0.000 2.084 768 Y HA 0.060 4.609 4.550 -0.001 0.000 0.279 768 Y C 1.473 177.489 175.900 0.193 0.000 1.119 768 Y CA 1.306 59.489 58.100 0.139 0.000 1.101 768 Y CB -0.080 38.305 38.460 -0.125 0.000 0.989 768 Y HN 0.650 nan 8.280 nan 0.000 0.484 769 R N 1.763 122.044 120.500 -0.366 0.000 2.441 769 R HA 0.098 4.438 4.340 -0.001 0.000 0.300 769 R C -0.224 175.939 176.300 -0.228 0.000 1.284 769 R CA 0.206 55.763 56.100 -0.905 0.000 1.069 769 R CB -1.114 28.706 30.300 -0.800 0.000 1.087 769 R HN 0.548 nan 8.270 nan 0.000 0.519 770 F N -0.298 119.654 119.950 0.003 0.000 2.754 770 F HA 0.449 4.975 4.527 -0.002 0.000 0.297 770 F C 0.537 176.390 175.800 0.089 0.000 1.122 770 F CA -0.743 57.300 58.000 0.073 0.000 1.400 770 F CB 0.303 39.333 39.000 0.051 0.000 1.117 770 F HN 0.382 nan 8.300 nan 0.000 0.587 771 A N 1.129 123.848 122.820 -0.168 0.000 2.282 771 A HA 0.656 4.975 4.320 -0.001 0.000 0.324 771 A C -0.255 177.281 177.584 -0.079 0.000 1.119 771 A CA -0.775 51.199 52.037 -0.106 0.000 0.880 771 A CB 0.484 19.254 19.000 -0.383 0.000 1.294 771 A HN 0.128 nan 8.150 nan 0.000 0.493 772 I N 1.647 122.175 120.570 -0.070 0.000 2.379 772 I HA 0.444 4.613 4.170 -0.001 0.000 0.290 772 I C 1.189 177.142 176.117 -0.273 0.000 1.063 772 I CA 1.201 62.466 61.300 -0.059 0.000 1.351 772 I CB -0.929 37.110 38.000 0.065 0.000 1.410 772 I HN 1.170 nan 8.210 nan 0.000 0.505 773 G N 4.566 113.064 108.800 -0.503 0.000 2.750 773 G HA2 0.315 4.274 3.960 -0.001 0.000 0.228 773 G HA3 0.315 4.274 3.960 -0.001 0.000 0.228 773 G C 0.004 174.225 174.900 -1.131 0.000 1.367 773 G CA -0.055 44.211 45.100 -1.391 0.000 0.871 773 G HN 1.777 nan 8.290 nan 0.000 0.560 774 G N -2.169 105.818 108.800 -1.355 0.000 3.067 774 G HA2 0.504 4.464 3.960 -0.001 0.000 0.686 774 G HA3 0.504 4.464 3.960 -0.001 0.000 0.686 774 G C 0.201 174.842 174.900 -0.430 0.000 1.119 774 G CA 0.703 45.348 45.100 -0.758 0.000 0.790 774 G HN 2.650 nan 8.290 nan 0.000 0.605 775 S N 1.212 116.760 115.700 -0.253 0.000 2.600 775 S HA 0.442 4.911 4.470 -0.001 0.000 0.265 775 S C 1.199 175.782 174.600 -0.029 0.000 1.325 775 S CA 0.473 58.623 58.200 -0.084 0.000 1.002 775 S CB 1.309 64.482 63.200 -0.045 0.000 0.921 775 S HN 0.578 nan 8.310 nan 0.000 0.554 776 D N 1.681 122.117 120.400 0.059 0.000 2.149 776 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 776 D C 2.171 178.511 176.300 0.067 0.000 1.001 776 D CA 2.030 56.102 54.000 0.119 0.000 0.849 776 D CB -0.950 39.904 40.800 0.090 0.000 0.939 776 D HN 0.749 nan 8.370 nan 0.000 0.449 777 A N 1.040 123.849 122.820 -0.018 0.000 1.972 777 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 777 A C 1.792 179.261 177.584 -0.190 0.000 1.169 777 A CA 1.675 53.676 52.037 -0.059 0.000 0.635 777 A CB -0.240 18.724 19.000 -0.060 0.000 0.810 777 A HN 0.065 nan 8.150 nan 0.000 0.446 778 D N -1.425 118.743 120.400 -0.386 0.000 2.123 778 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 778 D C 1.601 177.532 176.300 -0.615 0.000 0.976 778 D CA 1.271 54.709 54.000 -0.937 0.000 0.831 778 D CB -0.387 39.615 40.800 -1.330 0.000 0.974 778 D HN 0.563 nan 8.370 nan 0.000 0.469 779 Y N 1.106 121.222 120.300 -0.307 0.000 2.263 779 Y HA -0.160 4.389 4.550 -0.001 0.000 0.292 779 Y C 2.557 178.535 175.900 0.130 0.000 1.130 779 Y CA 1.041 59.045 58.100 -0.161 0.000 1.179 779 Y CB -0.314 38.041 38.460 -0.176 0.000 0.998 779 Y HN -0.029 nan 8.280 nan 0.000 0.532 780 Q N 0.782 120.757 119.800 0.291 0.000 2.050 780 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 780 Q C 1.956 178.076 176.000 0.200 0.000 0.980 780 Q CA 2.141 58.117 55.803 0.287 0.000 0.840 780 Q CB -0.830 28.024 28.738 0.193 0.000 0.898 780 Q HN 0.374 nan 8.270 nan 0.000 0.424 781 N N 0.001 118.746 118.700 0.075 0.000 2.104 781 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 781 N C 1.557 177.141 175.510 0.123 0.000 1.024 781 N CA 1.886 54.982 53.050 0.077 0.000 0.853 781 N CB -0.269 38.240 38.487 0.036 0.000 1.008 781 N HN 0.432 nan 8.380 nan 0.000 0.424 782 A N -0.041 122.839 122.820 0.100 0.000 1.874 782 A HA -0.042 4.277 4.320 -0.001 0.000 0.214 782 A C 2.140 179.765 177.584 0.069 0.000 1.189 782 A CA 0.728 52.814 52.037 0.081 0.000 0.615 782 A CB -1.342 17.678 19.000 0.033 0.000 0.830 782 A HN 0.513 nan 8.150 nan 0.000 0.443 783 W N 0.813 122.226 121.300 0.189 0.000 2.325 783 W HA -0.258 4.402 4.660 -0.001 0.000 0.299 783 W C 3.048 179.643 176.519 0.127 0.000 1.215 783 W CA 2.040 59.496 57.345 0.185 0.000 1.244 783 W CB -0.019 29.582 29.460 0.235 0.000 1.140 783 W HN 0.469 nan 8.180 nan 0.000 0.523 784 S N -0.690 115.230 115.700 0.366 0.000 2.335 784 S HA -0.257 4.212 4.470 -0.001 0.000 0.216 784 S C 2.100 176.802 174.600 0.170 0.000 1.032 784 S CA 1.965 60.307 58.200 0.237 0.000 1.000 784 S CB -1.213 62.089 63.200 0.171 0.000 0.928 784 S HN 0.162 nan 8.310 nan 0.000 0.434 785 S N 0.773 116.547 115.700 0.124 0.000 2.407 785 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 785 S C 1.818 176.453 174.600 0.058 0.000 1.036 785 S CA 1.506 59.750 58.200 0.073 0.000 1.013 785 S CB -0.827 62.401 63.200 0.046 0.000 0.820 785 S HN 0.623 nan 8.310 nan 0.000 0.476 786 I N 1.472 122.084 120.570 0.070 0.000 2.193 786 I HA -0.107 4.062 4.170 -0.001 0.000 0.240 786 I C 2.450 178.633 176.117 0.110 0.000 1.084 786 I CA 1.375 62.697 61.300 0.037 0.000 1.365 786 I CB -0.519 37.444 38.000 -0.062 0.000 1.064 786 I HN 0.388 nan 8.210 nan 0.000 0.410 787 V N -0.050 119.985 119.914 0.203 0.000 2.867 787 V HA -0.034 4.085 4.120 -0.001 0.000 0.260 787 V C 1.737 177.890 176.094 0.099 0.000 1.099 787 V CA 1.253 63.653 62.300 0.165 0.000 1.122 787 V CB -1.926 30.002 31.823 0.175 0.000 0.708 787 V HN 0.433 nan 8.190 nan 0.000 0.490 788 G N 0.675 109.526 108.800 0.084 0.000 2.872 788 G HA2 0.181 4.140 3.960 -0.001 0.000 0.246 788 G HA3 0.181 4.140 3.960 -0.001 0.000 0.246 788 G C 0.240 175.164 174.900 0.040 0.000 0.789 788 G CA 0.939 46.070 45.100 0.053 0.000 1.940 788 G HN 0.606 nan 8.290 nan 0.000 0.573 789 S N 0.000 115.726 115.700 0.044 0.000 2.498 789 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 789 S CA 0.000 58.219 58.200 0.031 0.000 1.107 789 S CB 0.000 63.218 63.200 0.031 0.000 0.593 789 S HN 0.000 nan 8.310 nan 0.000 0.517