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 1l7d_1_B DATA FIRST_RESID 401 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT XXXXXXXXXX XXXXXXXXXX XXXXXKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPALT GQG 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.317 176.300 0.029 0.000 1.140 401 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 401 M CB 0.000 32.455 32.600 -0.241 0.000 1.302 402 K N 1.532 121.994 120.400 0.105 0.000 2.270 402 K HA 0.689 5.023 4.320 0.024 0.000 0.255 402 K C -1.250 175.436 176.600 0.144 0.000 0.936 402 K CA -0.668 55.698 56.287 0.132 0.000 0.809 402 K CB 3.236 35.770 32.500 0.056 0.000 1.131 402 K HN 0.401 nan 8.250 nan 0.000 0.427 403 I N 1.498 122.101 120.570 0.055 0.000 2.465 403 I HA 0.541 4.725 4.170 0.024 0.000 0.291 403 I C -1.362 174.659 176.117 -0.161 0.000 1.014 403 I CA -0.492 60.703 61.300 -0.176 0.000 1.093 403 I CB 1.412 39.034 38.000 -0.630 0.000 1.267 403 I HN 0.775 nan 8.210 nan 0.000 0.431 404 A N 7.527 130.276 122.820 -0.117 0.000 2.365 404 A HA 0.841 5.175 4.320 0.024 0.000 0.318 404 A C -1.309 176.268 177.584 -0.010 0.000 1.091 404 A CA -0.482 51.524 52.037 -0.051 0.000 0.763 404 A CB 1.254 20.251 19.000 -0.005 0.000 1.248 404 A HN 0.589 nan 8.150 nan 0.000 0.442 405 I N 3.548 124.127 120.570 0.016 0.000 2.439 405 I HA 0.405 4.589 4.170 0.024 0.000 0.283 405 I C -2.278 173.872 176.117 0.054 0.000 1.023 405 I CA -1.553 59.792 61.300 0.075 0.000 1.100 405 I CB 2.201 40.262 38.000 0.101 0.000 1.238 405 I HN 0.457 nan 8.210 nan 0.000 0.445 406 P HA 0.238 nan 4.420 nan 0.000 0.281 406 P C -0.918 176.397 177.300 0.025 0.000 1.281 406 P CA -0.848 62.273 63.100 0.035 0.000 0.811 406 P CB 1.328 33.049 31.700 0.036 0.000 1.154 407 K N 0.792 121.200 120.400 0.012 0.000 2.237 407 K HA 0.098 4.432 4.320 0.024 0.000 0.270 407 K C 0.134 176.730 176.600 -0.008 0.000 1.015 407 K CA -0.310 55.978 56.287 0.000 0.000 0.949 407 K CB 0.353 32.852 32.500 -0.003 0.000 0.976 407 K HN 0.318 nan 8.250 nan 0.000 0.472 408 E N 3.401 123.587 120.200 -0.024 0.000 2.324 408 E HA -0.018 4.346 4.350 0.024 0.000 0.271 408 E C 0.388 176.971 176.600 -0.029 0.000 1.028 408 E CA 0.259 56.638 56.400 -0.036 0.000 0.890 408 E CB 1.328 30.989 29.700 -0.065 0.000 1.004 408 E HN 0.572 nan 8.360 nan 0.000 0.431 409 R N 2.874 123.360 120.500 -0.023 0.000 2.237 409 R HA 0.075 4.430 4.340 0.024 0.000 0.195 409 R C 0.325 176.612 176.300 -0.023 0.000 0.956 409 R CA 0.006 56.094 56.100 -0.019 0.000 1.029 409 R CB 0.463 30.756 30.300 -0.011 0.000 0.972 409 R HN 0.336 nan 8.270 nan 0.000 0.493 410 R N 2.391 122.873 120.500 -0.030 0.000 2.623 410 R HA 0.069 4.423 4.340 0.024 0.000 0.271 410 R C -2.167 174.113 176.300 -0.034 0.000 1.043 410 R CA -1.294 54.787 56.100 -0.032 0.000 1.083 410 R CB 0.173 30.449 30.300 -0.040 0.000 0.974 410 R HN 0.164 nan 8.270 nan 0.000 0.436 411 P HA -0.061 nan 4.420 nan 0.000 0.264 411 P C 0.433 177.713 177.300 -0.033 0.000 1.193 411 P CA 0.574 63.658 63.100 -0.027 0.000 0.763 411 P CB 0.883 32.571 31.700 -0.020 0.000 0.810 412 G N 1.806 110.585 108.800 -0.034 0.000 2.175 412 G HA2 -0.225 3.750 3.960 0.024 0.000 0.244 412 G HA3 -0.225 3.750 3.960 0.024 0.000 0.244 412 G C 0.057 174.925 174.900 -0.053 0.000 0.982 412 G CA 0.129 45.206 45.100 -0.039 0.000 0.641 412 G HN 0.685 nan 8.290 nan 0.000 0.527 413 E N 1.185 121.351 120.200 -0.057 0.000 2.081 413 E HA 0.570 4.934 4.350 0.024 0.000 0.276 413 E C 0.280 176.838 176.600 -0.070 0.000 0.950 413 E CA -0.601 55.754 56.400 -0.074 0.000 0.776 413 E CB 0.643 30.292 29.700 -0.084 0.000 1.094 413 E HN 0.147 nan 8.360 nan 0.000 0.402 414 D N 3.753 124.109 120.400 -0.074 0.000 2.469 414 D HA 0.103 4.757 4.640 0.024 0.000 0.213 414 D C 0.045 176.303 176.300 -0.072 0.000 1.135 414 D CA -0.043 53.919 54.000 -0.064 0.000 0.834 414 D CB 0.480 41.246 40.800 -0.056 0.000 1.009 414 D HN 0.305 nan 8.370 nan 0.000 0.507 415 R N 0.376 120.815 120.500 -0.102 0.000 2.649 415 R HA 0.509 4.863 4.340 0.024 0.000 0.270 415 R C -0.318 175.907 176.300 -0.125 0.000 1.105 415 R CA -0.343 55.682 56.100 -0.124 0.000 1.193 415 R CB 1.738 31.918 30.300 -0.200 0.000 1.120 415 R HN -0.160 nan 8.270 nan 0.000 0.561 416 V N 0.036 119.886 119.914 -0.108 0.000 2.888 416 V HA 0.471 4.605 4.120 0.024 0.000 0.309 416 V C -0.799 175.277 176.094 -0.031 0.000 1.114 416 V CA -0.506 61.757 62.300 -0.061 0.000 0.940 416 V CB 2.060 33.879 31.823 -0.008 0.000 1.021 416 V HN 0.885 nan 8.190 nan 0.000 0.426 417 A N 6.067 128.908 122.820 0.034 0.000 2.916 417 A HA 0.650 4.984 4.320 0.024 0.000 0.254 417 A C -0.199 177.576 177.584 0.319 0.000 1.544 417 A CA 0.299 52.458 52.037 0.203 0.000 1.224 417 A CB -0.987 18.185 19.000 0.288 0.000 1.012 417 A HN 1.050 nan 8.150 nan 0.000 0.636 418 I N -1.226 119.475 120.570 0.218 0.000 3.033 418 I HA 0.536 4.720 4.170 0.024 0.000 0.306 418 I C -0.822 175.377 176.117 0.137 0.000 1.473 418 I CA 0.298 61.732 61.300 0.223 0.000 0.951 418 I CB 2.125 40.227 38.000 0.171 0.000 1.338 418 I HN 0.262 nan 8.210 nan 0.000 0.518 419 S N 3.356 119.129 115.700 0.121 0.000 2.565 419 S HA 0.645 5.130 4.470 0.024 0.000 0.269 419 S C -2.775 171.864 174.600 0.064 0.000 1.153 419 S CA -0.957 57.290 58.200 0.079 0.000 0.835 419 S CB 1.820 65.065 63.200 0.075 0.000 1.122 419 S HN 0.381 nan 8.310 nan 0.000 0.462 420 P HA -0.158 nan 4.420 nan 0.000 0.216 420 P C 1.457 178.779 177.300 0.036 0.000 1.153 420 P CA 1.919 65.040 63.100 0.034 0.000 0.858 420 P CB -0.032 31.683 31.700 0.025 0.000 0.789 421 E N -0.651 119.573 120.200 0.040 0.000 2.150 421 E HA -0.113 4.251 4.350 0.024 0.000 0.193 421 E C 1.597 178.228 176.600 0.052 0.000 0.985 421 E CA 1.136 57.559 56.400 0.039 0.000 0.814 421 E CB -1.035 28.686 29.700 0.035 0.000 0.752 421 E HN 0.010 nan 8.360 nan 0.000 0.466 422 V N 0.954 120.912 119.914 0.073 0.000 2.591 422 V HA -0.158 3.977 4.120 0.024 0.000 0.249 422 V C 2.359 178.491 176.094 0.064 0.000 1.053 422 V CA 1.020 63.381 62.300 0.101 0.000 1.068 422 V CB 0.226 32.158 31.823 0.182 0.000 0.689 422 V HN 0.222 nan 8.190 nan 0.000 0.462 423 V N 0.089 120.029 119.914 0.044 0.000 2.295 423 V HA -0.287 3.847 4.120 0.024 0.000 0.246 423 V C 2.480 178.582 176.094 0.013 0.000 1.049 423 V CA 2.036 64.340 62.300 0.007 0.000 1.024 423 V CB -0.647 31.183 31.823 0.011 0.000 0.648 423 V HN 0.547 nan 8.190 nan 0.000 0.447 424 K N -0.072 120.344 120.400 0.025 0.000 2.057 424 K HA -0.202 4.133 4.320 0.024 0.000 0.207 424 K C 2.233 178.854 176.600 0.035 0.000 1.049 424 K CA 1.459 57.762 56.287 0.027 0.000 0.931 424 K CB -0.242 32.274 32.500 0.026 0.000 0.714 424 K HN 0.433 nan 8.250 nan 0.000 0.440 425 K N 0.841 121.266 120.400 0.041 0.000 2.097 425 K HA -0.058 4.276 4.320 0.024 0.000 0.205 425 K C 2.175 178.813 176.600 0.064 0.000 1.050 425 K CA 0.910 57.228 56.287 0.052 0.000 0.938 425 K CB -0.087 32.450 32.500 0.061 0.000 0.718 425 K HN 0.078 nan 8.250 nan 0.000 0.442 426 L N 0.553 121.797 121.223 0.034 0.000 2.056 426 L HA -0.177 4.177 4.340 0.024 0.000 0.207 426 L C 2.315 179.270 176.870 0.142 0.000 1.078 426 L CA 0.852 55.703 54.840 0.019 0.000 0.749 426 L CB -0.394 41.546 42.059 -0.199 0.000 0.901 426 L HN -0.017 nan 8.230 nan 0.000 0.433 427 V N 0.103 120.065 119.914 0.080 0.000 2.427 427 V HA -0.193 3.941 4.120 0.024 0.000 0.248 427 V C 2.595 178.734 176.094 0.075 0.000 1.051 427 V CA 1.927 64.276 62.300 0.081 0.000 1.048 427 V CB -1.159 30.690 31.823 0.043 0.000 0.666 427 V HN 0.575 nan 8.190 nan 0.000 0.456 428 G N -0.397 108.442 108.800 0.065 0.000 2.448 428 G HA2 -0.187 3.787 3.960 0.024 0.000 0.219 428 G HA3 -0.187 3.787 3.960 0.024 0.000 0.219 428 G C 1.478 176.412 174.900 0.057 0.000 1.127 428 G CA 0.585 45.715 45.100 0.050 0.000 0.766 428 G HN 0.502 nan 8.290 nan 0.000 0.552 429 L N -0.109 121.179 121.223 0.108 0.000 2.554 429 L HA 0.243 4.597 4.340 0.024 0.000 0.226 429 L C 1.991 178.870 176.870 0.015 0.000 1.137 429 L CA 0.590 55.495 54.840 0.109 0.000 0.863 429 L CB 0.110 42.320 42.059 0.252 0.000 0.985 429 L HN 0.402 nan 8.230 nan 0.000 0.451 430 G N -0.912 107.898 108.800 0.016 0.000 2.154 430 G HA2 -0.234 3.741 3.960 0.024 0.000 0.186 430 G HA3 -0.234 3.741 3.960 0.024 0.000 0.186 430 G C -0.009 174.803 174.900 -0.147 0.000 1.000 430 G CA -0.699 44.347 45.100 -0.090 0.000 0.664 430 G HN 0.105 nan 8.290 nan 0.000 0.513 431 F N 1.211 121.134 119.950 -0.046 0.000 2.377 431 F HA 0.575 5.117 4.527 0.024 0.000 0.328 431 F C 0.970 176.735 175.800 -0.058 0.000 1.094 431 F CA -0.424 57.538 58.000 -0.063 0.000 1.093 431 F CB 0.988 39.926 39.000 -0.103 0.000 1.214 431 F HN -0.004 nan 8.300 nan 0.000 0.518 432 E N 1.329 121.629 120.200 0.167 0.000 2.174 432 E HA 0.415 4.779 4.350 0.024 0.000 0.282 432 E C -1.256 175.386 176.600 0.069 0.000 0.992 432 E CA -0.572 55.875 56.400 0.078 0.000 0.803 432 E CB 1.781 31.508 29.700 0.044 0.000 1.090 432 E HN 0.230 nan 8.360 nan 0.000 0.396 433 V N 5.690 125.615 119.914 0.018 0.000 2.357 433 V HA 0.373 4.508 4.120 0.024 0.000 0.284 433 V C -0.124 175.953 176.094 -0.028 0.000 1.018 433 V CA -0.554 61.722 62.300 -0.040 0.000 0.841 433 V CB 0.884 32.666 31.823 -0.068 0.000 0.991 433 V HN 0.561 nan 8.190 nan 0.000 0.437 434 I N 5.298 125.847 120.570 -0.035 0.000 2.378 434 I HA 0.589 4.773 4.170 0.024 0.000 0.291 434 I C -0.638 175.471 176.117 -0.014 0.000 0.992 434 I CA -0.775 60.515 61.300 -0.016 0.000 1.154 434 I CB 2.022 40.018 38.000 -0.006 0.000 1.315 434 I HN 0.270 nan 8.210 nan 0.000 0.448 435 V N 5.146 125.058 119.914 -0.003 0.000 2.604 435 V HA 0.284 4.418 4.120 0.024 0.000 0.305 435 V C 0.034 176.133 176.094 0.009 0.000 1.043 435 V CA -0.806 61.498 62.300 0.006 0.000 0.888 435 V CB 1.965 33.794 31.823 0.011 0.000 0.995 435 V HN 0.752 nan 8.190 nan 0.000 0.429 436 E N 2.911 123.118 120.200 0.012 0.000 2.373 436 E HA 0.114 4.478 4.350 0.024 0.000 0.267 436 E C 0.090 176.695 176.600 0.008 0.000 1.032 436 E CA -0.363 56.044 56.400 0.010 0.000 0.889 436 E CB 0.770 30.476 29.700 0.011 0.000 0.984 436 E HN 0.728 nan 8.360 nan 0.000 0.425 437 Q N 2.805 122.609 119.800 0.006 0.000 2.308 437 Q HA -0.043 4.311 4.340 0.024 0.000 0.313 437 Q C 0.704 176.705 176.000 0.003 0.000 1.075 437 Q CA 1.208 57.013 55.803 0.004 0.000 0.995 437 Q CB 0.053 28.793 28.738 0.003 0.000 1.107 437 Q HN 0.897 nan 8.270 nan 0.000 0.380 438 G N 2.656 111.457 108.800 0.002 0.000 2.168 438 G HA2 -0.397 3.577 3.960 0.024 0.000 0.263 438 G HA3 -0.397 3.577 3.960 0.024 0.000 0.263 438 G C 0.777 175.676 174.900 -0.001 0.000 0.977 438 G CA 0.613 45.713 45.100 0.000 0.000 0.659 438 G HN 1.012 nan 8.290 nan 0.000 0.533 439 A N -0.129 122.692 122.820 0.003 0.000 1.978 439 A HA 0.288 4.622 4.320 0.024 0.000 0.220 439 A C 2.542 180.125 177.584 -0.001 0.000 1.170 439 A CA 2.283 54.321 52.037 0.002 0.000 0.636 439 A CB -0.522 18.485 19.000 0.012 0.000 0.810 439 A HN 1.623 nan 8.150 nan 0.000 0.448 440 G N -1.560 107.241 108.800 0.003 0.000 3.126 440 G HA2 0.255 4.230 3.960 0.024 0.000 0.224 440 G HA3 0.255 4.230 3.960 0.024 0.000 0.224 440 G C 1.158 176.055 174.900 -0.004 0.000 1.142 440 G CA 0.689 45.789 45.100 0.001 0.000 0.759 440 G HN 0.227 nan 8.290 nan 0.000 0.550 441 V N 1.757 121.667 119.914 -0.006 0.000 2.324 441 V HA -0.181 3.953 4.120 0.024 0.000 0.250 441 V C 3.047 179.133 176.094 -0.013 0.000 1.060 441 V CA 2.283 64.578 62.300 -0.008 0.000 1.042 441 V CB -0.823 30.995 31.823 -0.008 0.000 0.650 441 V HN 0.402 nan 8.190 nan 0.000 0.450 442 G N -0.813 107.976 108.800 -0.019 0.000 2.448 442 G HA2 -0.049 3.925 3.960 0.024 0.000 0.219 442 G HA3 -0.049 3.925 3.960 0.024 0.000 0.219 442 G C 1.264 176.148 174.900 -0.026 0.000 1.127 442 G CA 0.764 45.849 45.100 -0.026 0.000 0.766 442 G HN 0.682 nan 8.290 nan 0.000 0.552 443 A N -0.358 122.450 122.820 -0.021 0.000 2.460 443 A HA 0.555 4.890 4.320 0.024 0.000 0.258 443 A C 1.373 178.952 177.584 -0.009 0.000 1.300 443 A CA 0.861 52.888 52.037 -0.017 0.000 0.913 443 A CB -0.096 18.895 19.000 -0.015 0.000 1.031 443 A HN 0.612 nan 8.150 nan 0.000 0.512 444 S N -1.198 114.496 115.700 -0.009 0.000 3.561 444 S HA -0.156 4.328 4.470 0.024 0.000 0.318 444 S C -0.002 174.598 174.600 0.000 0.000 1.181 444 S CA 1.123 59.320 58.200 -0.005 0.000 0.916 444 S CB -2.036 61.161 63.200 -0.005 0.000 0.966 444 S HN 0.623 nan 8.310 nan 0.000 0.550 445 I N 2.502 123.073 120.570 0.002 0.000 2.359 445 I HA 0.248 4.433 4.170 0.024 0.000 0.284 445 I C 0.946 177.066 176.117 0.006 0.000 1.018 445 I CA -0.381 60.923 61.300 0.007 0.000 1.173 445 I CB 1.356 39.364 38.000 0.014 0.000 1.326 445 I HN 0.272 nan 8.210 nan 0.000 0.462 446 T N -0.028 114.530 114.554 0.006 0.000 2.828 446 T HA 0.149 4.514 4.350 0.024 0.000 0.290 446 T C 0.799 175.503 174.700 0.006 0.000 1.019 446 T CA -0.562 61.540 62.100 0.004 0.000 1.031 446 T CB 1.418 70.288 68.868 0.004 0.000 1.001 446 T HN 0.393 nan 8.240 nan 0.000 0.531 447 D N 0.495 120.898 120.400 0.005 0.000 2.144 447 D HA -0.121 4.534 4.640 0.024 0.000 0.199 447 D C 1.988 178.292 176.300 0.006 0.000 0.984 447 D CA 1.509 55.512 54.000 0.006 0.000 0.834 447 D CB -0.271 40.532 40.800 0.005 0.000 0.955 447 D HN 0.873 nan 8.370 nan 0.000 0.465 448 D N 0.531 120.935 120.400 0.005 0.000 2.269 448 D HA -0.075 4.579 4.640 0.024 0.000 0.208 448 D C 1.782 178.086 176.300 0.007 0.000 0.963 448 D CA 0.912 54.915 54.000 0.006 0.000 0.864 448 D CB 0.008 40.810 40.800 0.004 0.000 0.936 448 D HN 0.135 nan 8.370 nan 0.000 0.505 449 A N 0.580 123.405 122.820 0.008 0.000 1.929 449 A HA -0.012 4.322 4.320 0.024 0.000 0.216 449 A C 2.241 179.832 177.584 0.012 0.000 1.176 449 A CA 0.505 52.547 52.037 0.009 0.000 0.628 449 A CB -0.387 18.619 19.000 0.010 0.000 0.816 449 A HN 0.172 nan 8.150 nan 0.000 0.444 450 L N 0.417 121.647 121.223 0.012 0.000 2.044 450 L HA -0.103 4.252 4.340 0.024 0.000 0.205 450 L C 2.971 179.847 176.870 0.010 0.000 1.075 450 L CA 2.576 57.424 54.840 0.013 0.000 0.747 450 L CB -1.478 40.589 42.059 0.013 0.000 0.903 450 L HN 0.641 nan 8.230 nan 0.000 0.435 451 T N -3.459 111.100 114.554 0.008 0.000 2.867 451 T HA -0.083 4.281 4.350 0.024 0.000 0.268 451 T C 1.904 176.609 174.700 0.008 0.000 1.057 451 T CA 0.901 63.005 62.100 0.007 0.000 1.136 451 T CB -0.494 68.377 68.868 0.006 0.000 0.874 451 T HN 0.203 nan 8.240 nan 0.000 0.466 452 A N 1.587 124.412 122.820 0.008 0.000 2.019 452 A HA 0.412 4.747 4.320 0.024 0.000 0.219 452 A C 2.631 180.221 177.584 0.010 0.000 1.164 452 A CA 1.488 53.529 52.037 0.008 0.000 0.644 452 A CB -1.086 17.919 19.000 0.008 0.000 0.805 452 A HN 0.760 nan 8.150 nan 0.000 0.449 453 A N -2.248 120.578 122.820 0.011 0.000 2.169 453 A HA 0.418 4.752 4.320 0.024 0.000 0.212 453 A C 1.717 179.308 177.584 0.013 0.000 1.153 453 A CA 1.373 53.418 52.037 0.013 0.000 0.756 453 A CB -0.460 18.549 19.000 0.016 0.000 0.813 453 A HN 1.726 nan 8.150 nan 0.000 0.471 454 G N -2.643 106.163 108.800 0.010 0.000 2.205 454 G HA2 0.228 4.203 3.960 0.024 0.000 0.180 454 G HA3 0.228 4.203 3.960 0.024 0.000 0.180 454 G C 0.351 175.256 174.900 0.008 0.000 1.004 454 G CA 0.068 45.174 45.100 0.010 0.000 0.670 454 G HN 1.344 nan 8.290 nan 0.000 0.496 455 A N 0.336 123.159 122.820 0.005 0.000 2.304 455 A HA 0.865 5.200 4.320 0.024 0.000 0.271 455 A C 0.717 178.303 177.584 0.003 0.000 1.091 455 A CA 0.858 52.895 52.037 0.001 0.000 0.812 455 A CB 0.572 19.572 19.000 -0.001 0.000 1.056 455 A HN 1.638 nan 8.150 nan 0.000 0.489 456 T N -0.810 113.745 114.554 0.001 0.000 2.885 456 T HA 0.661 5.025 4.350 0.024 0.000 0.285 456 T C -0.381 174.321 174.700 0.003 0.000 1.019 456 T CA -0.672 61.430 62.100 0.003 0.000 1.010 456 T CB 0.882 69.753 68.868 0.004 0.000 1.022 456 T HN 0.336 nan 8.240 nan 0.000 0.466 457 I N 2.105 122.677 120.570 0.004 0.000 2.336 457 I HA 0.563 4.747 4.170 0.024 0.000 0.292 457 I C 0.558 176.677 176.117 0.004 0.000 0.991 457 I CA -0.938 60.364 61.300 0.004 0.000 1.227 457 I CB 0.826 38.828 38.000 0.004 0.000 1.366 457 I HN 0.999 nan 8.210 nan 0.000 0.466 458 A N 4.245 127.068 122.820 0.005 0.000 2.312 458 A HA 0.509 4.843 4.320 0.024 0.000 0.326 458 A C 0.993 178.580 177.584 0.005 0.000 1.172 458 A CA -0.264 51.776 52.037 0.005 0.000 0.821 458 A CB 0.864 19.868 19.000 0.006 0.000 1.166 458 A HN 0.807 nan 8.150 nan 0.000 0.493 459 S N 0.969 116.672 115.700 0.005 0.000 2.428 459 S HA 0.026 4.511 4.470 0.024 0.000 0.230 459 S C 0.906 175.509 174.600 0.004 0.000 1.014 459 S CA 1.296 59.499 58.200 0.004 0.000 0.957 459 S CB -0.630 62.572 63.200 0.004 0.000 0.784 459 S HN 1.506 nan 8.310 nan 0.000 0.499 460 T N -3.576 110.981 114.554 0.006 0.000 2.865 460 T HA 0.815 5.180 4.350 0.024 0.000 0.294 460 T C 0.922 175.627 174.700 0.008 0.000 1.119 460 T CA -0.399 61.704 62.100 0.006 0.000 1.007 460 T CB 1.324 70.196 68.868 0.006 0.000 1.225 460 T HN 0.112 nan 8.240 nan 0.000 0.515 461 A N 0.568 123.393 122.820 0.009 0.000 1.930 461 A HA 0.311 4.645 4.320 0.024 0.000 0.217 461 A C 2.522 180.114 177.584 0.014 0.000 1.175 461 A CA 1.863 53.908 52.037 0.013 0.000 0.627 461 A CB -1.479 17.529 19.000 0.013 0.000 0.815 461 A HN 1.331 nan 8.150 nan 0.000 0.443 462 A N -0.621 122.206 122.820 0.012 0.000 1.902 462 A HA -0.211 4.124 4.320 0.024 0.000 0.217 462 A C 2.126 179.717 177.584 0.012 0.000 1.181 462 A CA 1.659 53.703 52.037 0.012 0.000 0.623 462 A CB -0.531 18.475 19.000 0.010 0.000 0.818 462 A HN 0.649 nan 8.150 nan 0.000 0.443 463 Q N -0.801 119.005 119.800 0.010 0.000 2.123 463 Q HA -0.012 4.342 4.340 0.024 0.000 0.199 463 Q C 2.418 178.424 176.000 0.010 0.000 0.966 463 Q CA 1.081 56.890 55.803 0.009 0.000 0.845 463 Q CB -0.337 28.405 28.738 0.007 0.000 0.907 463 Q HN 0.680 nan 8.270 nan 0.000 0.439 464 A N 0.997 123.824 122.820 0.011 0.000 1.902 464 A HA -0.133 4.202 4.320 0.024 0.000 0.217 464 A C 1.911 179.504 177.584 0.014 0.000 1.181 464 A CA 1.153 53.197 52.037 0.012 0.000 0.623 464 A CB -0.447 18.561 19.000 0.013 0.000 0.818 464 A HN 0.295 nan 8.150 nan 0.000 0.443 465 L N 0.443 121.677 121.223 0.019 0.000 2.529 465 L HA -0.020 4.334 4.340 0.024 0.000 0.223 465 L C 2.623 179.506 176.870 0.022 0.000 1.113 465 L CA 0.844 55.699 54.840 0.024 0.000 0.861 465 L CB -0.573 41.504 42.059 0.030 0.000 1.012 465 L HN 0.553 nan 8.230 nan 0.000 0.461 466 S N 0.380 116.091 115.700 0.018 0.000 2.381 466 S HA -0.265 4.220 4.470 0.024 0.000 0.230 466 S C 1.574 176.184 174.600 0.018 0.000 1.052 466 S CA 1.300 59.510 58.200 0.016 0.000 1.068 466 S CB -0.242 62.966 63.200 0.013 0.000 0.918 466 S HN 0.477 nan 8.310 nan 0.000 0.448 467 Q N 0.764 120.575 119.800 0.018 0.000 2.135 467 Q HA 0.561 4.915 4.340 0.024 0.000 0.231 467 Q C -0.225 175.790 176.000 0.025 0.000 0.817 467 Q CA 0.185 55.999 55.803 0.019 0.000 1.073 467 Q CB 0.908 29.655 28.738 0.015 0.000 1.176 467 Q HN 0.665 nan 8.270 nan 0.000 0.478 468 A N 0.798 123.635 122.820 0.029 0.000 2.366 468 A HA 0.203 4.537 4.320 0.024 0.000 0.272 468 A C 0.625 178.239 177.584 0.051 0.000 1.135 468 A CA -0.196 51.863 52.037 0.037 0.000 0.804 468 A CB 0.401 19.418 19.000 0.028 0.000 1.064 468 A HN 0.049 nan 8.150 nan 0.000 0.499 469 D N 1.016 121.457 120.400 0.069 0.000 2.249 469 D HA 0.054 4.708 4.640 0.024 0.000 0.205 469 D C 0.103 176.469 176.300 0.110 0.000 0.962 469 D CA 1.327 55.379 54.000 0.086 0.000 0.860 469 D CB 0.309 41.166 40.800 0.095 0.000 0.955 469 D HN 0.272 nan 8.370 nan 0.000 0.505 470 V N 1.157 121.131 119.914 0.100 0.000 2.709 470 V HA 0.357 4.492 4.120 0.024 0.000 0.308 470 V C -0.234 175.881 176.094 0.034 0.000 1.062 470 V CA -0.822 61.533 62.300 0.091 0.000 0.901 470 V CB 2.898 34.750 31.823 0.050 0.000 1.003 470 V HN -0.272 nan 8.190 nan 0.000 0.425 471 V N 2.741 122.733 119.914 0.130 0.000 2.588 471 V HA 0.552 4.687 4.120 0.024 0.000 0.304 471 V C -1.388 174.922 176.094 0.360 0.000 1.042 471 V CA -0.569 61.822 62.300 0.152 0.000 0.877 471 V CB 2.196 34.099 31.823 0.135 0.000 0.996 471 V HN 0.838 nan 8.190 nan 0.000 0.425 472 W N 3.891 125.231 121.300 0.067 0.000 2.532 472 W HA 0.744 5.418 4.660 0.025 0.000 0.321 472 W C 0.000 176.578 176.519 0.097 0.000 1.037 472 W CA -1.272 56.131 57.345 0.097 0.000 1.220 472 W CB 1.643 31.151 29.460 0.080 0.000 1.361 472 W HN 0.424 nan 8.180 nan 0.000 0.468 473 K N 1.136 121.718 120.400 0.303 0.000 2.439 473 K HA 0.565 4.900 4.320 0.024 0.000 0.260 473 K C 0.171 176.846 176.600 0.126 0.000 1.032 473 K CA -0.823 55.564 56.287 0.168 0.000 0.882 473 K CB 2.679 35.247 32.500 0.114 0.000 1.420 473 K HN 0.050 nan 8.250 nan 0.000 0.455 474 V N 0.330 120.191 119.914 -0.088 0.000 2.398 474 V HA -0.013 4.122 4.120 0.024 0.000 0.236 474 V C 0.518 176.545 176.094 -0.112 0.000 1.054 474 V CA 0.943 62.997 62.300 -0.411 0.000 1.060 474 V CB -0.025 31.448 31.823 -0.583 0.000 0.707 474 V HN 0.574 nan 8.190 nan 0.000 0.480 475 Q N 0.706 120.451 119.800 -0.093 0.000 2.221 475 Q HA 0.357 4.711 4.340 0.024 0.000 0.242 475 Q C -0.064 175.946 176.000 0.017 0.000 0.940 475 Q CA -0.679 55.098 55.803 -0.042 0.000 0.896 475 Q CB 1.175 29.861 28.738 -0.087 0.000 1.226 475 Q HN 0.519 nan 8.270 nan 0.000 0.463 476 R N 1.357 121.876 120.500 0.032 0.000 2.697 476 R HA 0.137 4.492 4.340 0.024 0.000 0.265 476 R C -2.343 173.971 176.300 0.024 0.000 1.009 476 R CA -1.082 55.044 56.100 0.044 0.000 1.099 476 R CB -0.541 29.782 30.300 0.039 0.000 0.965 476 R HN 0.259 nan 8.270 nan 0.000 0.428 477 P HA -0.006 nan 4.420 nan 0.000 0.272 477 P C -0.442 176.865 177.300 0.013 0.000 1.223 477 P CA 0.017 63.131 63.100 0.024 0.000 0.784 477 P CB 0.715 32.435 31.700 0.032 0.000 0.923 478 M N 1.473 121.077 119.600 0.008 0.000 2.250 478 M HA 0.208 4.702 4.480 0.024 0.000 0.344 478 M C 1.179 177.483 176.300 0.005 0.000 1.150 478 M CA 0.130 55.432 55.300 0.003 0.000 1.147 478 M CB 0.711 33.311 32.600 -0.000 0.000 1.498 478 M HN 0.401 nan 8.290 nan 0.000 0.461 479 T N -0.799 113.756 114.554 0.003 0.000 2.944 479 T HA 0.582 4.946 4.350 0.024 0.000 0.284 479 T C 1.041 175.742 174.700 0.002 0.000 1.010 479 T CA -0.499 61.603 62.100 0.003 0.000 1.025 479 T CB 1.483 70.352 68.868 0.002 0.000 1.079 479 T HN 0.689 nan 8.240 nan 0.000 0.516 480 A N 0.668 123.490 122.820 0.003 0.000 1.948 480 A HA -0.115 4.219 4.320 0.024 0.000 0.220 480 A C 2.060 179.644 177.584 0.001 0.000 1.177 480 A CA 1.910 53.948 52.037 0.002 0.000 0.636 480 A CB -1.117 17.884 19.000 0.002 0.000 0.815 480 A HN 0.902 nan 8.150 nan 0.000 0.449 481 E N 0.037 120.237 120.200 0.000 0.000 2.204 481 E HA -0.119 4.245 4.350 0.024 0.000 0.195 481 E C 1.671 178.270 176.600 -0.002 0.000 0.990 481 E CA 1.361 57.761 56.400 -0.001 0.000 0.821 481 E CB -0.177 29.522 29.700 -0.001 0.000 0.750 481 E HN 0.801 nan 8.360 nan 0.000 0.477 482 E N -1.133 119.066 120.200 -0.002 0.000 2.474 482 E HA 0.240 4.604 4.350 0.024 0.000 0.194 482 E C 0.970 177.568 176.600 -0.004 0.000 1.041 482 E CA 0.305 56.703 56.400 -0.004 0.000 0.874 482 E CB 0.739 30.436 29.700 -0.005 0.000 0.914 482 E HN 0.260 nan 8.360 nan 0.000 0.498 483 G N 0.614 109.413 108.800 -0.002 0.000 1.695 483 G HA2 -0.168 3.806 3.960 0.024 0.000 0.089 483 G HA3 -0.168 3.806 3.960 0.024 0.000 0.089 483 G C -0.223 174.676 174.900 -0.001 0.000 1.061 483 G CA -0.429 44.670 45.100 -0.002 0.000 1.207 483 G HN 0.099 nan 8.290 nan 0.000 0.389 484 T N 2.444 116.998 114.554 -0.001 0.000 2.761 484 T HA 0.445 4.809 4.350 0.024 0.000 0.296 484 T C -0.554 174.148 174.700 0.003 0.000 0.934 484 T CA 0.235 62.335 62.100 0.001 0.000 1.091 484 T CB 1.373 70.242 68.868 0.001 0.000 0.896 484 T HN 0.412 nan 8.240 nan 0.000 0.515 485 D N 3.236 123.639 120.400 0.004 0.000 2.455 485 D HA 0.054 4.709 4.640 0.024 0.000 0.234 485 D C 1.065 177.370 176.300 0.009 0.000 1.224 485 D CA -0.108 53.896 54.000 0.006 0.000 0.999 485 D CB 0.386 41.190 40.800 0.006 0.000 1.072 485 D HN 0.572 nan 8.370 nan 0.000 0.514 486 E N 1.294 121.501 120.200 0.011 0.000 2.208 486 E HA -0.080 4.284 4.350 0.024 0.000 0.193 486 E C 2.017 178.628 176.600 0.020 0.000 0.988 486 E CA 0.383 56.792 56.400 0.016 0.000 0.828 486 E CB 0.450 30.160 29.700 0.017 0.000 0.763 486 E HN 0.304 nan 8.360 nan 0.000 0.478 487 V N 1.702 121.626 119.914 0.018 0.000 2.392 487 V HA -0.296 3.838 4.120 0.024 0.000 0.249 487 V C 2.367 178.472 176.094 0.018 0.000 1.059 487 V CA 1.919 64.230 62.300 0.019 0.000 1.051 487 V CB -0.668 31.164 31.823 0.015 0.000 0.658 487 V HN 0.327 nan 8.190 nan 0.000 0.455 488 A N -0.437 122.392 122.820 0.015 0.000 2.019 488 A HA -0.085 4.250 4.320 0.024 0.000 0.219 488 A C 2.094 179.688 177.584 0.015 0.000 1.164 488 A CA 1.364 53.409 52.037 0.013 0.000 0.644 488 A CB -0.461 18.545 19.000 0.010 0.000 0.805 488 A HN 0.557 nan 8.150 nan 0.000 0.449 489 L N -0.457 120.777 121.223 0.018 0.000 2.478 489 L HA 0.121 4.476 4.340 0.024 0.000 0.223 489 L C 0.235 177.120 176.870 0.024 0.000 1.140 489 L CA 0.030 54.882 54.840 0.019 0.000 0.842 489 L CB -0.381 41.690 42.059 0.020 0.000 0.953 489 L HN 0.278 nan 8.230 nan 0.000 0.452 490 I N 0.750 121.337 120.570 0.028 0.000 2.395 490 I HA 0.040 4.224 4.170 0.024 0.000 0.289 490 I C 0.745 176.879 176.117 0.029 0.000 1.023 490 I CA -0.195 61.126 61.300 0.034 0.000 1.350 490 I CB 0.906 38.930 38.000 0.041 0.000 1.409 490 I HN 0.010 nan 8.210 nan 0.000 0.507 491 K N 6.334 126.752 120.400 0.031 0.000 2.448 491 K HA 0.034 4.368 4.320 0.024 0.000 0.278 491 K C -0.040 176.575 176.600 0.026 0.000 1.009 491 K CA -0.179 56.124 56.287 0.026 0.000 0.995 491 K CB 0.470 32.987 32.500 0.028 0.000 0.917 491 K HN 0.496 nan 8.250 nan 0.000 0.481 492 E N 1.780 121.992 120.200 0.020 0.000 2.452 492 E HA -0.065 4.299 4.350 0.024 0.000 0.261 492 E C 0.798 177.410 176.600 0.019 0.000 0.987 492 E CA 0.933 57.343 56.400 0.017 0.000 0.926 492 E CB 0.300 30.008 29.700 0.013 0.000 0.934 492 E HN 0.942 nan 8.360 nan 0.000 0.452 493 G N 1.811 110.621 108.800 0.018 0.000 2.162 493 G HA2 -0.320 3.654 3.960 0.024 0.000 0.260 493 G HA3 -0.320 3.654 3.960 0.024 0.000 0.260 493 G C 0.396 175.315 174.900 0.032 0.000 0.976 493 G CA 0.192 45.304 45.100 0.020 0.000 0.655 493 G HN 0.777 nan 8.290 nan 0.000 0.533 494 A N -1.003 121.840 122.820 0.039 0.000 2.249 494 A HA 0.805 5.139 4.320 0.024 0.000 0.281 494 A C 0.420 178.047 177.584 0.073 0.000 1.127 494 A CA 0.298 52.371 52.037 0.059 0.000 0.833 494 A CB 1.051 20.087 19.000 0.060 0.000 1.140 494 A HN 1.120 nan 8.150 nan 0.000 0.502 495 V N 0.383 120.366 119.914 0.116 0.000 2.459 495 V HA 0.462 4.597 4.120 0.024 0.000 0.295 495 V C -0.669 175.544 176.094 0.199 0.000 1.029 495 V CA -0.361 62.039 62.300 0.167 0.000 0.874 495 V CB 1.127 33.110 31.823 0.266 0.000 0.985 495 V HN 0.732 nan 8.190 nan 0.000 0.438 496 L N 6.304 127.638 121.223 0.186 0.000 2.341 496 L HA 0.745 5.099 4.340 0.024 0.000 0.278 496 L C -0.607 176.430 176.870 0.279 0.000 1.005 496 L CA -0.170 54.795 54.840 0.209 0.000 0.818 496 L CB 1.692 43.824 42.059 0.122 0.000 1.259 496 L HN 0.662 nan 8.230 nan 0.000 0.418 497 M N 6.320 126.113 119.600 0.321 0.000 2.204 497 M HA 0.636 5.130 4.480 0.024 0.000 0.293 497 M C -1.052 175.327 176.300 0.131 0.000 0.994 497 M CA -0.475 54.964 55.300 0.233 0.000 0.925 497 M CB 1.689 34.430 32.600 0.235 0.000 1.577 497 M HN 0.905 nan 8.290 nan 0.000 0.439 498 C N -0.609 118.744 119.300 0.089 0.000 3.211 498 C HA 0.436 4.911 4.460 0.024 0.000 0.350 498 C C -0.817 174.275 174.990 0.171 0.000 1.413 498 C CA -1.047 58.078 59.018 0.178 0.000 1.203 498 C CB 1.634 29.486 27.740 0.186 0.000 1.506 498 C HN 0.918 nan 8.230 nan 0.000 0.448 499 H N 1.541 120.731 119.070 0.201 0.000 3.004 499 H HA 0.374 4.944 4.556 0.023 0.000 0.267 499 H C 0.362 175.727 175.328 0.061 0.000 1.165 499 H CA 0.055 56.177 56.048 0.123 0.000 1.450 499 H CB 1.082 30.949 29.762 0.176 0.000 1.488 499 H HN 0.716 nan 8.280 nan 0.000 0.478 500 L N 4.332 125.684 121.223 0.215 0.000 2.418 500 L HA 0.158 4.512 4.340 0.024 0.000 0.218 500 L C 1.757 178.723 176.870 0.160 0.000 1.125 500 L CA 1.326 56.254 54.840 0.146 0.000 0.835 500 L CB -0.202 41.892 42.059 0.059 0.000 0.953 500 L HN 0.974 nan 8.230 nan 0.000 0.454 501 G N -0.982 107.985 108.800 0.278 0.000 2.321 501 G HA2 -0.376 3.598 3.960 0.024 0.000 0.287 501 G HA3 -0.376 3.598 3.960 0.024 0.000 0.287 501 G C 1.295 176.227 174.900 0.053 0.000 1.018 501 G CA 0.854 46.066 45.100 0.188 0.000 0.855 501 G HN 0.728 nan 8.290 nan 0.000 0.507 502 A N -0.190 122.637 122.820 0.012 0.000 1.884 502 A HA -0.112 4.223 4.320 0.024 0.000 0.219 502 A C 2.496 180.015 177.584 -0.108 0.000 1.197 502 A CA 1.969 53.974 52.037 -0.053 0.000 0.637 502 A CB -0.325 18.628 19.000 -0.079 0.000 0.827 502 A HN 0.754 nan 8.150 nan 0.000 0.450 503 L N 0.012 121.151 121.223 -0.139 0.000 2.129 503 L HA -0.142 4.213 4.340 0.024 0.000 0.212 503 L C 2.257 179.076 176.870 -0.085 0.000 1.087 503 L CA 2.427 57.168 54.840 -0.165 0.000 0.757 503 L CB -1.506 40.478 42.059 -0.124 0.000 0.896 503 L HN 0.750 nan 8.230 nan 0.000 0.434 504 T N -5.021 109.507 114.554 -0.043 0.000 3.174 504 T HA 0.177 4.542 4.350 0.024 0.000 0.269 504 T C 0.678 175.367 174.700 -0.019 0.000 1.017 504 T CA -0.303 61.783 62.100 -0.024 0.000 0.899 504 T CB -0.036 68.828 68.868 -0.008 0.000 1.077 504 T HN 0.106 nan 8.240 nan 0.000 0.552 505 N N 1.388 120.073 118.700 -0.025 0.000 2.664 505 N HA 0.236 4.990 4.740 0.024 0.000 0.287 505 N C 0.884 176.382 175.510 -0.021 0.000 1.869 505 N CA -0.284 52.756 53.050 -0.016 0.000 0.832 505 N CB 0.996 39.480 38.487 -0.005 0.000 1.293 505 N HN 0.224 nan 8.380 nan 0.000 0.498 506 R N 1.282 121.768 120.500 -0.024 0.000 2.103 506 R HA -0.090 4.264 4.340 0.024 0.000 0.242 506 R C -0.957 175.337 176.300 -0.011 0.000 1.142 506 R CA 1.701 57.788 56.100 -0.021 0.000 0.960 506 R CB -0.568 29.722 30.300 -0.017 0.000 0.858 506 R HN 0.167 nan 8.270 nan 0.000 0.439 507 P HA -0.132 nan 4.420 nan 0.000 0.216 507 P C 1.384 178.682 177.300 -0.003 0.000 1.153 507 P CA 1.160 64.257 63.100 -0.004 0.000 0.858 507 P CB 0.026 31.724 31.700 -0.004 0.000 0.789 508 V N -0.739 119.173 119.914 -0.002 0.000 2.358 508 V HA -0.178 3.957 4.120 0.024 0.000 0.246 508 V C 2.429 178.523 176.094 0.000 0.000 1.047 508 V CA 1.619 63.920 62.300 0.002 0.000 1.035 508 V CB -1.234 30.592 31.823 0.005 0.000 0.658 508 V HN -0.027 nan 8.190 nan 0.000 0.452 509 V N 0.208 120.120 119.914 -0.005 0.000 2.407 509 V HA -0.264 3.870 4.120 0.024 0.000 0.248 509 V C 2.429 178.521 176.094 -0.004 0.000 1.055 509 V CA 2.085 64.381 62.300 -0.007 0.000 1.049 509 V CB -0.691 31.124 31.823 -0.013 0.000 0.662 509 V HN 0.637 nan 8.190 nan 0.000 0.455 510 E N 0.475 120.673 120.200 -0.003 0.000 2.072 510 E HA -0.164 4.200 4.350 0.024 0.000 0.191 510 E C 2.355 178.955 176.600 0.000 0.000 0.985 510 E CA 1.246 57.645 56.400 -0.000 0.000 0.801 510 E CB -0.373 29.327 29.700 0.000 0.000 0.750 510 E HN 0.597 nan 8.360 nan 0.000 0.452 511 A N 1.396 124.217 122.820 0.001 0.000 1.908 511 A HA -0.174 4.160 4.320 0.024 0.000 0.218 511 A C 2.225 179.811 177.584 0.004 0.000 1.181 511 A CA 1.172 53.211 52.037 0.003 0.000 0.627 511 A CB -0.691 18.312 19.000 0.004 0.000 0.818 511 A HN 0.128 nan 8.150 nan 0.000 0.445 512 L N -0.780 120.445 121.223 0.003 0.000 2.093 512 L HA -0.146 4.208 4.340 0.024 0.000 0.208 512 L C 2.719 179.588 176.870 -0.002 0.000 1.085 512 L CA 1.675 56.516 54.840 0.002 0.000 0.755 512 L CB -0.827 41.231 42.059 -0.000 0.000 0.904 512 L HN 0.338 nan 8.230 nan 0.000 0.435 513 T N -0.583 113.968 114.554 -0.004 0.000 2.867 513 T HA -0.157 4.207 4.350 0.024 0.000 0.268 513 T C 1.837 176.536 174.700 -0.001 0.000 1.057 513 T CA 1.049 63.146 62.100 -0.005 0.000 1.136 513 T CB -0.086 68.779 68.868 -0.004 0.000 0.874 513 T HN 0.299 nan 8.240 nan 0.000 0.466 514 K N 0.824 121.224 120.400 0.001 0.000 2.209 514 K HA 0.015 4.350 4.320 0.024 0.000 0.204 514 K C 1.967 178.569 176.600 0.003 0.000 1.048 514 K CA 0.834 57.123 56.287 0.002 0.000 0.940 514 K CB -0.026 32.476 32.500 0.003 0.000 0.729 514 K HN 0.228 nan 8.250 nan 0.000 0.451 515 R N 0.739 121.241 120.500 0.004 0.000 2.427 515 R HA 0.114 4.468 4.340 0.024 0.000 0.262 515 R C -0.330 175.973 176.300 0.005 0.000 0.943 515 R CA -0.037 56.066 56.100 0.006 0.000 1.081 515 R CB 0.232 30.538 30.300 0.009 0.000 1.166 515 R HN 0.053 nan 8.270 nan 0.000 0.534 516 K N 0.819 121.220 120.400 0.001 0.000 3.035 516 K HA -0.194 4.141 4.320 0.024 0.000 0.262 516 K C -0.414 176.184 176.600 -0.003 0.000 1.024 516 K CA 0.622 56.908 56.287 -0.002 0.000 0.748 516 K CB -1.481 31.020 32.500 0.002 0.000 1.247 516 K HN 0.311 nan 8.250 nan 0.000 0.482 517 I N 0.845 121.412 120.570 -0.006 0.000 2.519 517 I HA 0.028 4.213 4.170 0.024 0.000 0.287 517 I C 0.893 176.986 176.117 -0.040 0.000 1.047 517 I CA -0.153 61.143 61.300 -0.007 0.000 1.381 517 I CB 1.362 39.365 38.000 0.004 0.000 1.417 517 I HN -0.026 nan 8.210 nan 0.000 0.540 518 T N 6.034 120.554 114.554 -0.057 0.000 2.728 518 T HA 0.507 4.871 4.350 0.024 0.000 0.296 518 T C -0.059 174.499 174.700 -0.237 0.000 0.940 518 T CA -0.459 61.543 62.100 -0.164 0.000 1.013 518 T CB 0.721 69.497 68.868 -0.154 0.000 0.912 518 T HN 0.660 nan 8.240 nan 0.000 0.484 519 A N 3.908 126.560 122.820 -0.280 0.000 2.303 519 A HA 0.700 5.034 4.320 0.024 0.000 0.320 519 A C -1.284 176.109 177.584 -0.318 0.000 1.192 519 A CA -0.677 51.237 52.037 -0.205 0.000 0.821 519 A CB 0.567 19.524 19.000 -0.072 0.000 1.188 519 A HN 0.789 nan 8.150 nan 0.000 0.492 520 Y N 1.442 121.779 120.300 0.061 0.000 2.369 520 Y HA 0.492 5.057 4.550 0.024 0.000 0.337 520 Y C 0.751 176.607 175.900 -0.073 0.000 0.961 520 Y CA -0.542 57.565 58.100 0.012 0.000 1.186 520 Y CB 1.693 40.192 38.460 0.066 0.000 1.139 520 Y HN 0.768 nan 8.280 nan 0.000 0.494 521 A N 5.177 128.020 122.820 0.037 0.000 2.539 521 A HA 0.221 4.555 4.320 0.024 0.000 0.306 521 A C 1.167 178.661 177.584 -0.150 0.000 1.392 521 A CA -0.446 51.566 52.037 -0.041 0.000 1.060 521 A CB -0.027 18.955 19.000 -0.031 0.000 1.134 521 A HN 0.853 nan 8.150 nan 0.000 0.542 522 M N 1.637 121.098 119.600 -0.231 0.000 2.267 522 M HA -0.154 4.340 4.480 0.024 0.000 0.263 522 M C 2.105 178.190 176.300 -0.359 0.000 1.063 522 M CA 1.640 56.711 55.300 -0.381 0.000 1.090 522 M CB -0.871 31.465 32.600 -0.440 0.000 1.392 522 M HN 0.941 nan 8.290 nan 0.000 0.422 523 E N 0.591 120.553 120.200 -0.397 0.000 2.409 523 E HA -0.131 4.234 4.350 0.024 0.000 0.198 523 E C 1.446 177.913 176.600 -0.222 0.000 1.024 523 E CA 0.823 56.973 56.400 -0.417 0.000 0.861 523 E CB -0.603 28.668 29.700 -0.715 0.000 0.788 523 E HN 0.516 nan 8.360 nan 0.000 0.521 524 L N 0.799 121.922 121.223 -0.168 0.000 2.653 524 L HA 0.245 4.599 4.340 0.024 0.000 0.231 524 L C 0.880 177.702 176.870 -0.080 0.000 1.153 524 L CA -0.673 54.119 54.840 -0.080 0.000 0.933 524 L CB -0.187 41.864 42.059 -0.013 0.000 1.175 524 L HN 0.064 nan 8.230 nan 0.000 0.473 525 M N 2.010 121.526 119.600 -0.139 0.000 2.290 525 M HA 0.084 4.578 4.480 0.024 0.000 0.356 525 M C -2.138 174.127 176.300 -0.058 0.000 1.448 525 M CA -1.414 53.812 55.300 -0.124 0.000 0.993 525 M CB -0.084 32.414 32.600 -0.169 0.000 1.934 525 M HN -0.220 nan 8.290 nan 0.000 0.461 526 P HA 0.039 nan 4.420 nan 0.000 0.267 526 P C -0.993 176.301 177.300 -0.010 0.000 1.200 526 P CA 0.209 63.306 63.100 -0.004 0.000 0.772 526 P CB 0.409 32.119 31.700 0.016 0.000 0.855 527 R N 2.716 123.212 120.500 -0.007 0.000 4.138 527 R HA 0.251 4.605 4.340 0.024 0.000 0.206 527 R C 0.184 176.481 176.300 -0.003 0.000 1.667 527 R CA 0.020 56.115 56.100 -0.008 0.000 1.481 527 R CB -1.081 29.216 30.300 -0.006 0.000 1.388 527 R HN 0.491 nan 8.270 nan 0.000 0.776 528 I N -3.237 117.332 120.570 -0.002 0.000 2.603 528 I HA 0.421 4.605 4.170 0.024 0.000 0.300 528 I C 0.807 176.923 176.117 -0.002 0.000 1.017 528 I CA -0.787 60.514 61.300 0.001 0.000 1.098 528 I CB 2.467 40.471 38.000 0.007 0.000 1.279 528 I HN -0.001 nan 8.210 nan 0.000 0.437 529 S N 3.145 118.843 115.700 -0.002 0.000 2.372 529 S HA -0.238 4.247 4.470 0.024 0.000 0.227 529 S C 1.761 176.358 174.600 -0.005 0.000 1.044 529 S CA 2.364 60.562 58.200 -0.005 0.000 1.050 529 S CB -0.517 62.681 63.200 -0.005 0.000 0.901 529 S HN 0.858 nan 8.310 nan 0.000 0.447 530 R N 1.183 121.681 120.500 -0.002 0.000 2.328 530 R HA 0.197 4.551 4.340 0.024 0.000 0.207 530 R C 1.504 177.805 176.300 0.002 0.000 1.056 530 R CA 1.044 57.142 56.100 -0.003 0.000 1.016 530 R CB -0.221 30.078 30.300 -0.003 0.000 0.872 530 R HN 0.330 nan 8.270 nan 0.000 0.471 531 A N 0.602 123.425 122.820 0.004 0.000 2.390 531 A HA 0.113 4.447 4.320 0.024 0.000 0.232 531 A C 1.612 179.187 177.584 -0.015 0.000 1.233 531 A CA -0.312 51.729 52.037 0.007 0.000 0.907 531 A CB 0.152 19.162 19.000 0.016 0.000 0.967 531 A HN 0.352 nan 8.150 nan 0.000 0.512 532 Q N 0.484 120.274 119.800 -0.018 0.000 2.181 532 Q HA -0.174 4.180 4.340 0.024 0.000 0.205 532 Q C 2.124 178.102 176.000 -0.036 0.000 0.980 532 Q CA 1.845 57.632 55.803 -0.026 0.000 0.862 532 Q CB -0.236 28.490 28.738 -0.019 0.000 0.905 532 Q HN 0.809 nan 8.270 nan 0.000 0.429 533 S N -0.700 114.982 115.700 -0.030 0.000 2.561 533 S HA -0.003 4.482 4.470 0.024 0.000 0.225 533 S C 1.544 176.110 174.600 -0.057 0.000 0.977 533 S CA 0.523 58.701 58.200 -0.036 0.000 0.926 533 S CB 0.030 63.216 63.200 -0.024 0.000 0.769 533 S HN 0.286 nan 8.310 nan 0.000 0.533 534 M N 1.092 120.657 119.600 -0.060 0.000 2.333 534 M HA 0.293 4.787 4.480 0.024 0.000 0.257 534 M C -0.069 176.124 176.300 -0.178 0.000 1.078 534 M CA -0.140 55.102 55.300 -0.097 0.000 1.005 534 M CB 0.249 32.845 32.600 -0.006 0.000 1.444 534 M HN 0.060 nan 8.290 nan 0.000 0.496 535 D N 2.181 122.498 120.400 -0.138 0.000 2.359 535 D HA 0.092 4.747 4.640 0.024 0.000 0.250 535 D C 1.030 177.233 176.300 -0.161 0.000 1.264 535 D CA -0.062 53.851 54.000 -0.144 0.000 0.911 535 D CB 0.562 41.310 40.800 -0.086 0.000 1.056 535 D HN 0.462 nan 8.370 nan 0.000 0.499 536 I N 0.691 121.123 120.570 -0.230 0.000 2.617 536 I HA -0.098 4.086 4.170 0.024 0.000 0.256 536 I C 1.312 177.406 176.117 -0.037 0.000 1.167 536 I CA 0.138 61.318 61.300 -0.201 0.000 1.469 536 I CB -0.107 37.674 38.000 -0.365 0.000 1.098 536 I HN 0.209 nan 8.210 nan 0.000 0.436 537 L N 1.141 122.334 121.223 -0.049 0.000 2.046 537 L HA -0.160 4.194 4.340 0.024 0.000 0.208 537 L C 2.940 179.823 176.870 0.022 0.000 1.077 537 L CA 2.066 56.914 54.840 0.013 0.000 0.747 537 L CB -1.240 40.812 42.059 -0.012 0.000 0.896 537 L HN 0.452 nan 8.230 nan 0.000 0.432 538 S N -0.888 114.808 115.700 -0.007 0.000 2.348 538 S HA -0.192 4.292 4.470 0.024 0.000 0.221 538 S C 2.344 176.951 174.600 0.012 0.000 1.033 538 S CA 1.766 59.967 58.200 0.001 0.000 1.010 538 S CB -0.391 62.799 63.200 -0.016 0.000 0.891 538 S HN 0.632 nan 8.310 nan 0.000 0.442 539 S N 0.897 116.598 115.700 0.002 0.000 2.368 539 S HA -0.133 4.351 4.470 0.024 0.000 0.225 539 S C 1.976 176.605 174.600 0.049 0.000 1.030 539 S CA 1.049 59.258 58.200 0.016 0.000 0.999 539 S CB -0.682 62.518 63.200 0.001 0.000 0.844 539 S HN 0.565 nan 8.310 nan 0.000 0.459 540 Q N 1.733 121.580 119.800 0.077 0.000 2.096 540 Q HA 0.010 4.364 4.340 0.024 0.000 0.197 540 Q C 2.799 178.844 176.000 0.076 0.000 0.964 540 Q CA 1.698 57.558 55.803 0.095 0.000 0.838 540 Q CB -1.001 27.823 28.738 0.143 0.000 0.906 540 Q HN 0.837 nan 8.270 nan 0.000 0.444 541 S N 1.207 116.948 115.700 0.070 0.000 2.399 541 S HA -0.166 4.319 4.470 0.024 0.000 0.231 541 S C 1.720 176.359 174.600 0.065 0.000 1.022 541 S CA 1.331 59.570 58.200 0.064 0.000 0.983 541 S CB -0.492 62.742 63.200 0.057 0.000 0.803 541 S HN 0.423 nan 8.310 nan 0.000 0.480 542 N N 1.498 120.232 118.700 0.057 0.000 2.120 542 N HA -0.067 4.687 4.740 0.024 0.000 0.188 542 N C 1.847 177.407 175.510 0.083 0.000 1.024 542 N CA 1.489 54.575 53.050 0.059 0.000 0.852 542 N CB -0.243 38.266 38.487 0.037 0.000 1.003 542 N HN 0.468 nan 8.380 nan 0.000 0.424 543 L N 0.697 121.966 121.223 0.076 0.000 2.093 543 L HA -0.060 4.294 4.340 0.024 0.000 0.208 543 L C 2.725 179.687 176.870 0.154 0.000 1.085 543 L CA 0.917 55.821 54.840 0.106 0.000 0.755 543 L CB -0.499 41.600 42.059 0.068 0.000 0.904 543 L HN 0.195 nan 8.230 nan 0.000 0.435 544 A N 0.563 123.446 122.820 0.105 0.000 1.908 544 A HA -0.141 4.193 4.320 0.024 0.000 0.218 544 A C 2.410 180.050 177.584 0.093 0.000 1.181 544 A CA 1.797 53.887 52.037 0.088 0.000 0.627 544 A CB -1.208 17.833 19.000 0.067 0.000 0.818 544 A HN 0.435 nan 8.150 nan 0.000 0.445 545 G N -1.485 107.377 108.800 0.104 0.000 2.421 545 G HA2 -0.281 3.693 3.960 0.024 0.000 0.216 545 G HA3 -0.281 3.693 3.960 0.024 0.000 0.216 545 G C 1.564 176.531 174.900 0.113 0.000 1.171 545 G CA 1.294 46.453 45.100 0.099 0.000 0.775 545 G HN 0.665 nan 8.290 nan 0.000 0.543 546 Y N 1.547 121.862 120.300 0.026 0.000 2.097 546 Y HA -0.162 4.398 4.550 0.017 0.000 0.282 546 Y C 2.918 178.824 175.900 0.011 0.000 1.152 546 Y CA 2.305 60.416 58.100 0.017 0.000 1.136 546 Y CB -0.208 38.257 38.460 0.009 0.000 0.975 546 Y HN 0.148 nan 8.280 nan 0.000 0.498 547 R N 1.257 121.741 120.500 -0.026 0.000 2.105 547 R HA -0.151 4.204 4.340 0.024 0.000 0.239 547 R C 2.269 178.485 176.300 -0.139 0.000 1.135 547 R CA 1.543 57.557 56.100 -0.142 0.000 0.967 547 R CB -1.141 29.179 30.300 0.033 0.000 0.861 547 R HN 0.521 nan 8.270 nan 0.000 0.442 548 A N -0.425 122.364 122.820 -0.052 0.000 1.908 548 A HA -0.135 4.199 4.320 0.024 0.000 0.218 548 A C 2.302 179.862 177.584 -0.040 0.000 1.181 548 A CA 1.903 53.934 52.037 -0.011 0.000 0.627 548 A CB -0.706 18.311 19.000 0.028 0.000 0.818 548 A HN 0.194 nan 8.150 nan 0.000 0.445 549 V N 0.477 120.329 119.914 -0.104 0.000 2.427 549 V HA -0.207 3.928 4.120 0.024 0.000 0.248 549 V C 2.419 178.374 176.094 -0.231 0.000 1.051 549 V CA 1.536 63.767 62.300 -0.114 0.000 1.048 549 V CB -0.614 31.134 31.823 -0.124 0.000 0.666 549 V HN 0.508 nan 8.190 nan 0.000 0.456 550 I N 0.253 120.619 120.570 -0.340 0.000 2.179 550 I HA -0.193 3.991 4.170 0.024 0.000 0.242 550 I C 2.287 178.339 176.117 -0.109 0.000 1.088 550 I CA 1.679 62.800 61.300 -0.299 0.000 1.357 550 I CB -1.231 36.536 38.000 -0.390 0.000 1.051 550 I HN 0.346 nan 8.210 nan 0.000 0.409 551 D N 0.819 121.185 120.400 -0.056 0.000 2.178 551 D HA -0.096 4.558 4.640 0.024 0.000 0.202 551 D C 2.233 178.619 176.300 0.144 0.000 0.974 551 D CA 1.425 55.468 54.000 0.071 0.000 0.841 551 D CB -0.219 40.652 40.800 0.119 0.000 0.953 551 D HN 0.380 nan 8.370 nan 0.000 0.478 552 G N 0.847 109.700 108.800 0.088 0.000 2.394 552 G HA2 -0.132 3.842 3.960 0.024 0.000 0.214 552 G HA3 -0.132 3.842 3.960 0.024 0.000 0.214 552 G C 1.724 176.749 174.900 0.208 0.000 1.176 552 G CA 0.996 46.176 45.100 0.133 0.000 0.786 552 G HN 0.359 nan 8.290 nan 0.000 0.533 553 A N -0.204 122.669 122.820 0.088 0.000 1.972 553 A HA -0.017 4.317 4.320 0.024 0.000 0.219 553 A C 2.175 179.863 177.584 0.175 0.000 1.169 553 A CA 1.624 53.697 52.037 0.060 0.000 0.635 553 A CB -0.591 18.112 19.000 -0.494 0.000 0.810 553 A HN 0.482 nan 8.150 nan 0.000 0.446 554 Y N 0.660 120.979 120.300 0.031 0.000 2.200 554 Y HA -0.121 4.442 4.550 0.022 0.000 0.290 554 Y C 2.063 178.019 175.900 0.094 0.000 1.137 554 Y CA 1.977 60.103 58.100 0.045 0.000 1.163 554 Y CB 0.119 38.592 38.460 0.022 0.000 0.988 554 Y HN 0.310 nan 8.280 nan 0.000 0.518 555 E N -0.426 119.901 120.200 0.211 0.000 2.435 555 E HA -0.069 4.296 4.350 0.024 0.000 0.195 555 E C -0.251 176.455 176.600 0.177 0.000 1.029 555 E CA 0.099 56.581 56.400 0.136 0.000 0.865 555 E CB -0.318 29.495 29.700 0.188 0.000 0.833 555 E HN 0.228 nan 8.360 nan 0.000 0.510 556 F N 1.288 121.266 119.950 0.046 0.000 2.427 556 F HA 0.305 4.845 4.527 0.022 0.000 0.352 556 F C 1.079 176.892 175.800 0.020 0.000 1.100 556 F CA -1.026 57.012 58.000 0.064 0.000 1.191 556 F CB 1.129 40.231 39.000 0.170 0.000 1.128 556 F HN -0.160 nan 8.300 nan 0.000 0.533 557 A N 6.649 129.252 122.820 -0.360 0.000 2.278 557 A HA 0.258 4.593 4.320 0.024 0.000 0.212 557 A C 0.873 178.144 177.584 -0.521 0.000 1.213 557 A CA 0.036 51.858 52.037 -0.359 0.000 0.840 557 A CB -0.297 18.561 19.000 -0.237 0.000 0.866 557 A HN 0.712 nan 8.150 nan 0.000 0.489 558 R N -1.244 118.671 120.500 -0.975 0.000 2.854 558 R HA 0.659 5.014 4.340 0.024 0.000 0.271 558 R C -0.465 175.722 176.300 -0.188 0.000 0.996 558 R CA -0.402 55.313 56.100 -0.641 0.000 0.961 558 R CB 1.825 31.643 30.300 -0.803 0.000 1.182 558 R HN 0.231 nan 8.270 nan 0.000 0.479 559 A N 1.425 124.251 122.820 0.009 0.000 2.327 559 A HA 0.268 4.603 4.320 0.024 0.000 0.283 559 A C 0.451 178.232 177.584 0.329 0.000 1.127 559 A CA -0.306 51.838 52.037 0.178 0.000 0.810 559 A CB 0.106 19.166 19.000 0.099 0.000 1.066 559 A HN 0.841 nan 8.150 nan 0.000 0.492 560 F N 2.106 122.148 119.950 0.152 0.000 2.075 560 F HA -0.026 4.510 4.527 0.015 0.000 0.297 560 F C -0.794 175.061 175.800 0.092 0.000 1.113 560 F CA 1.247 59.332 58.000 0.142 0.000 1.218 560 F CB -0.251 38.809 39.000 0.100 0.000 0.984 560 F HN 0.380 nan 8.300 nan 0.000 0.472 561 P HA 0.023 nan 4.420 nan 0.000 0.277 561 P C -0.748 176.608 177.300 0.093 0.000 1.240 561 P CA -0.260 62.928 63.100 0.146 0.000 0.798 561 P CB 1.024 32.802 31.700 0.129 0.000 0.979 562 M N 3.010 122.648 119.600 0.064 0.000 2.217 562 M HA 0.291 4.786 4.480 0.024 0.000 0.354 562 M C -0.774 175.551 176.300 0.041 0.000 1.225 562 M CA 0.434 55.760 55.300 0.043 0.000 1.137 562 M CB -0.048 32.570 32.600 0.031 0.000 1.576 562 M HN 0.279 nan 8.290 nan 0.000 0.461 563 M N 5.420 125.040 119.600 0.033 0.000 2.204 563 M HA 0.374 4.868 4.480 0.024 0.000 0.293 563 M C -1.360 174.952 176.300 0.020 0.000 0.994 563 M CA -0.576 54.741 55.300 0.028 0.000 0.925 563 M CB 2.248 34.865 32.600 0.029 0.000 1.577 563 M HN 0.689 nan 8.290 nan 0.000 0.439 564 M N 3.211 122.822 119.600 0.018 0.000 2.077 564 M HA 0.351 4.845 4.480 0.024 0.000 0.348 564 M C 0.031 176.338 176.300 0.012 0.000 1.252 564 M CA 0.092 55.400 55.300 0.013 0.000 1.096 564 M CB 0.983 33.590 32.600 0.013 0.000 1.568 564 M HN 0.704 nan 8.290 nan 0.000 0.456 565 T N 0.462 115.021 114.554 0.009 0.000 2.887 565 T HA 0.778 5.142 4.350 0.024 0.000 0.292 565 T C 0.863 175.566 174.700 0.005 0.000 1.087 565 T CA -0.446 61.659 62.100 0.007 0.000 1.009 565 T CB 1.368 70.240 68.868 0.007 0.000 1.203 565 T HN 0.510 nan 8.240 nan 0.000 0.518 566 A N 0.372 123.194 122.820 0.004 0.000 2.070 566 A HA 0.341 4.675 4.320 0.024 0.000 0.220 566 A C 2.176 179.761 177.584 0.002 0.000 1.159 566 A CA 1.602 53.641 52.037 0.003 0.000 0.656 566 A CB -1.185 17.817 19.000 0.003 0.000 0.800 566 A HN 1.372 nan 8.150 nan 0.000 0.453 567 A N -1.685 121.136 122.820 0.001 0.000 2.387 567 A HA 0.531 4.865 4.320 0.024 0.000 0.234 567 A C 1.060 178.644 177.584 -0.001 0.000 1.253 567 A CA 0.964 53.001 52.037 -0.000 0.000 0.894 567 A CB -0.634 18.365 19.000 -0.002 0.000 0.963 567 A HN 1.942 nan 8.150 nan 0.000 0.508 568 G N -1.247 107.553 108.800 0.001 0.000 2.354 568 G HA2 0.356 4.330 3.960 0.024 0.000 0.582 568 G HA3 0.356 4.330 3.960 0.024 0.000 0.582 568 G C -0.289 174.613 174.900 0.003 0.000 1.316 568 G CA -0.266 44.835 45.100 0.001 0.000 0.995 568 G HN 1.191 nan 8.290 nan 0.000 0.573 569 T N -1.935 112.622 114.554 0.004 0.000 2.795 569 T HA 0.647 5.012 4.350 0.024 0.000 0.282 569 T C 0.004 174.708 174.700 0.007 0.000 0.980 569 T CA -0.530 61.574 62.100 0.007 0.000 1.012 569 T CB 1.726 70.599 68.868 0.008 0.000 0.936 569 T HN 1.289 nan 8.240 nan 0.000 0.457 570 V N 6.876 126.796 119.914 0.011 0.000 2.408 570 V HA 0.346 4.480 4.120 0.024 0.000 0.267 570 V C -1.652 174.454 176.094 0.019 0.000 1.047 570 V CA -1.761 60.546 62.300 0.012 0.000 0.937 570 V CB 0.599 32.433 31.823 0.018 0.000 0.999 570 V HN 0.836 nan 8.190 nan 0.000 0.472 571 P HA 0.255 nan 4.420 nan 0.000 0.272 571 P C -2.667 174.650 177.300 0.029 0.000 1.223 571 P CA -1.503 61.608 63.100 0.019 0.000 0.784 571 P CB 0.499 32.208 31.700 0.015 0.000 0.923 572 P HA 0.180 nan 4.420 nan 0.000 0.276 572 P C -0.503 176.786 177.300 -0.018 0.000 1.244 572 P CA -0.259 62.849 63.100 0.013 0.000 0.801 572 P CB 0.643 32.344 31.700 0.002 0.000 1.006 573 A N 3.050 125.815 122.820 -0.091 0.000 2.304 573 A HA 0.400 4.734 4.320 0.024 0.000 0.271 573 A C 0.269 177.684 177.584 -0.281 0.000 1.091 573 A CA -0.538 51.373 52.037 -0.210 0.000 0.812 573 A CB 0.152 18.806 19.000 -0.576 0.000 1.056 573 A HN 0.479 nan 8.150 nan 0.000 0.489 574 R N 0.591 120.932 120.500 -0.264 0.000 2.387 574 R HA 0.542 4.896 4.340 0.024 0.000 0.314 574 R C -1.442 174.702 176.300 -0.261 0.000 0.958 574 R CA -0.497 55.479 56.100 -0.207 0.000 0.846 574 R CB 1.775 32.002 30.300 -0.123 0.000 1.147 574 R HN 0.442 nan 8.270 nan 0.000 0.447 575 V N 4.638 124.425 119.914 -0.212 0.000 2.555 575 V HA 0.431 4.565 4.120 0.024 0.000 0.302 575 V C -0.366 175.669 176.094 -0.099 0.000 1.038 575 V CA -0.859 61.343 62.300 -0.163 0.000 0.887 575 V CB 2.153 33.905 31.823 -0.118 0.000 0.991 575 V HN 0.608 nan 8.190 nan 0.000 0.434 576 L N 5.006 126.190 121.223 -0.065 0.000 2.377 576 L HA 0.574 4.928 4.340 0.024 0.000 0.270 576 L C -1.016 175.826 176.870 -0.045 0.000 0.991 576 L CA -0.486 54.290 54.840 -0.107 0.000 0.851 576 L CB 1.689 43.679 42.059 -0.114 0.000 1.218 576 L HN 0.464 nan 8.230 nan 0.000 0.420 577 V N 4.950 124.811 119.914 -0.088 0.000 2.406 577 V HA 0.285 4.420 4.120 0.024 0.000 0.272 577 V C -0.340 175.713 176.094 -0.069 0.000 1.043 577 V CA -0.131 62.177 62.300 0.014 0.000 0.915 577 V CB 1.134 32.974 31.823 0.028 0.000 0.988 577 V HN 0.418 nan 8.190 nan 0.000 0.466 578 F N 3.163 123.107 119.950 -0.010 0.000 2.361 578 F HA 0.706 5.248 4.527 0.025 0.000 0.364 578 F C 0.823 176.629 175.800 0.010 0.000 1.120 578 F CA -0.255 57.737 58.000 -0.012 0.000 1.102 578 F CB 1.397 40.386 39.000 -0.019 0.000 1.183 578 F HN 0.748 nan 8.300 nan 0.000 0.476 579 G N 2.155 111.046 108.800 0.151 0.000 3.445 579 G HA2 0.007 3.981 3.960 0.024 0.000 0.686 579 G HA3 0.007 3.981 3.960 0.024 0.000 0.686 579 G C -1.096 173.863 174.900 0.100 0.000 1.113 579 G CA -1.151 44.022 45.100 0.122 0.000 0.974 579 G HN 0.543 nan 8.290 nan 0.000 0.492 580 V N 3.479 123.452 119.914 0.098 0.000 2.370 580 V HA 0.616 4.750 4.120 0.024 0.000 0.279 580 V C 1.438 177.572 176.094 0.068 0.000 1.280 580 V CA 0.640 62.993 62.300 0.088 0.000 1.392 580 V CB 0.045 31.935 31.823 0.111 0.000 1.464 580 V HN 1.178 nan 8.190 nan 0.000 0.525 581 G N 0.431 109.269 108.800 0.063 0.000 2.695 581 G HA2 0.388 4.362 3.960 0.024 0.000 0.213 581 G HA3 0.388 4.362 3.960 0.024 0.000 0.213 581 G C 1.072 176.000 174.900 0.047 0.000 1.406 581 G CA 0.021 45.151 45.100 0.050 0.000 1.049 581 G HN 0.083 nan 8.290 nan 0.000 0.573 582 V N 1.049 120.988 119.914 0.042 0.000 2.287 582 V HA -0.166 3.968 4.120 0.024 0.000 0.248 582 V C 3.317 179.442 176.094 0.053 0.000 1.053 582 V CA 2.651 64.975 62.300 0.041 0.000 1.027 582 V CB -1.148 30.696 31.823 0.036 0.000 0.646 582 V HN 0.739 nan 8.190 nan 0.000 0.447 583 A N 0.576 123.431 122.820 0.058 0.000 1.877 583 A HA -0.070 4.264 4.320 0.024 0.000 0.216 583 A C 2.454 180.081 177.584 0.072 0.000 1.186 583 A CA 1.944 54.021 52.037 0.067 0.000 0.620 583 A CB -1.366 17.673 19.000 0.065 0.000 0.822 583 A HN 0.527 nan 8.150 nan 0.000 0.443 584 G N -0.384 108.459 108.800 0.071 0.000 2.440 584 G HA2 -0.160 3.814 3.960 0.024 0.000 0.218 584 G HA3 -0.160 3.814 3.960 0.024 0.000 0.218 584 G C 1.428 176.370 174.900 0.070 0.000 1.154 584 G CA 1.235 46.380 45.100 0.075 0.000 0.767 584 G HN 0.345 nan 8.290 nan 0.000 0.552 585 L N 0.271 121.532 121.223 0.063 0.000 2.012 585 L HA -0.060 4.294 4.340 0.024 0.000 0.210 585 L C 2.824 179.733 176.870 0.065 0.000 1.073 585 L CA 2.051 56.925 54.840 0.057 0.000 0.748 585 L CB -0.805 41.282 42.059 0.046 0.000 0.891 585 L HN 0.291 nan 8.230 nan 0.000 0.431 586 Q N -0.925 118.919 119.800 0.073 0.000 2.172 586 Q HA -0.044 4.310 4.340 0.024 0.000 0.200 586 Q C 2.113 178.177 176.000 0.108 0.000 0.964 586 Q CA 1.549 57.408 55.803 0.093 0.000 0.855 586 Q CB -0.207 28.595 28.738 0.106 0.000 0.918 586 Q HN 0.478 nan 8.270 nan 0.000 0.444 587 A N 0.245 123.120 122.820 0.092 0.000 1.873 587 A HA -0.131 4.203 4.320 0.024 0.000 0.215 587 A C 2.091 179.727 177.584 0.087 0.000 1.186 587 A CA 1.445 53.533 52.037 0.084 0.000 0.616 587 A CB -0.726 18.320 19.000 0.077 0.000 0.823 587 A HN 0.451 nan 8.150 nan 0.000 0.442 588 I N -0.111 120.505 120.570 0.077 0.000 2.163 588 I HA -0.322 3.862 4.170 0.024 0.000 0.243 588 I C 2.994 179.157 176.117 0.078 0.000 1.085 588 I CA 1.238 62.580 61.300 0.070 0.000 1.347 588 I CB -0.425 37.611 38.000 0.059 0.000 1.044 588 I HN 0.363 nan 8.210 nan 0.000 0.408 589 A N 0.284 123.151 122.820 0.079 0.000 1.902 589 A HA -0.200 4.134 4.320 0.024 0.000 0.217 589 A C 2.385 180.029 177.584 0.100 0.000 1.181 589 A CA 2.509 54.594 52.037 0.080 0.000 0.623 589 A CB -1.072 17.972 19.000 0.073 0.000 0.818 589 A HN 0.414 nan 8.150 nan 0.000 0.443 590 T N 0.045 114.671 114.554 0.120 0.000 2.857 590 T HA 0.099 4.464 4.350 0.024 0.000 0.266 590 T C 2.189 176.957 174.700 0.114 0.000 1.048 590 T CA 1.267 63.446 62.100 0.132 0.000 1.139 590 T CB -0.344 68.611 68.868 0.146 0.000 0.874 590 T HN 0.567 nan 8.240 nan 0.000 0.455 591 A N 1.484 124.388 122.820 0.140 0.000 1.969 591 A HA -0.050 4.284 4.320 0.024 0.000 0.218 591 A C 2.320 180.028 177.584 0.207 0.000 1.169 591 A CA 1.122 53.306 52.037 0.244 0.000 0.635 591 A CB -0.276 18.857 19.000 0.223 0.000 0.810 591 A HN 0.139 nan 8.150 nan 0.000 0.445 592 K N 0.317 120.795 120.400 0.130 0.000 2.031 592 K HA -0.125 4.210 4.320 0.024 0.000 0.205 592 K C 2.173 178.835 176.600 0.104 0.000 1.049 592 K CA 1.600 57.947 56.287 0.100 0.000 0.939 592 K CB -0.329 32.215 32.500 0.072 0.000 0.717 592 K HN 0.743 nan 8.250 nan 0.000 0.438 593 R N 0.339 120.899 120.500 0.100 0.000 2.193 593 R HA -0.005 4.349 4.340 0.024 0.000 0.229 593 R C 2.078 178.437 176.300 0.099 0.000 1.110 593 R CA 0.928 57.080 56.100 0.088 0.000 0.988 593 R CB -0.502 29.846 30.300 0.081 0.000 0.871 593 R HN 0.064 nan 8.270 nan 0.000 0.458 594 L N 0.380 121.683 121.223 0.133 0.000 2.554 594 L HA 0.192 4.546 4.340 0.024 0.000 0.226 594 L C 0.900 177.900 176.870 0.217 0.000 1.137 594 L CA 0.763 55.696 54.840 0.156 0.000 0.863 594 L CB 0.184 42.320 42.059 0.129 0.000 0.985 594 L HN 0.734 nan 8.230 nan 0.000 0.451 595 G N -0.647 108.259 108.800 0.177 0.000 2.179 595 G HA2 -0.223 3.752 3.960 0.024 0.000 0.220 595 G HA3 -0.223 3.752 3.960 0.024 0.000 0.220 595 G C 0.352 175.316 174.900 0.106 0.000 0.990 595 G CA -0.029 45.152 45.100 0.134 0.000 0.646 595 G HN 0.468 nan 8.290 nan 0.000 0.517 596 A N -0.306 122.584 122.820 0.116 0.000 2.313 596 A HA 0.735 5.070 4.320 0.024 0.000 0.261 596 A C 0.613 178.181 177.584 -0.026 0.000 1.090 596 A CA 0.195 52.212 52.037 -0.033 0.000 0.807 596 A CB 0.995 19.874 19.000 -0.202 0.000 1.055 596 A HN 1.120 nan 8.150 nan 0.000 0.492 597 V N 1.875 121.749 119.914 -0.066 0.000 2.408 597 V HA 0.283 4.417 4.120 0.024 0.000 0.267 597 V C -0.176 175.883 176.094 -0.059 0.000 1.047 597 V CA -0.144 62.129 62.300 -0.045 0.000 0.937 597 V CB 0.759 32.553 31.823 -0.050 0.000 0.999 597 V HN 0.527 nan 8.190 nan 0.000 0.472 598 V N 7.055 126.951 119.914 -0.030 0.000 2.398 598 V HA 0.516 4.650 4.120 0.024 0.000 0.286 598 V C 0.070 176.143 176.094 -0.035 0.000 1.026 598 V CA -0.510 61.772 62.300 -0.030 0.000 0.868 598 V CB 1.492 33.319 31.823 0.006 0.000 0.982 598 V HN 0.770 nan 8.190 nan 0.000 0.443 599 M N 3.657 123.217 119.600 -0.067 0.000 2.598 599 M HA 0.886 5.380 4.480 0.024 0.000 0.317 599 M C -0.162 176.064 176.300 -0.124 0.000 1.201 599 M CA -0.289 54.953 55.300 -0.097 0.000 0.971 599 M CB 2.051 34.566 32.600 -0.140 0.000 1.657 599 M HN 0.802 nan 8.290 nan 0.000 0.470 600 A N 0.339 123.064 122.820 -0.159 0.000 2.547 600 A HA 0.777 5.111 4.320 0.024 0.000 0.297 600 A C -1.168 176.193 177.584 -0.370 0.000 1.056 600 A CA -0.615 51.314 52.037 -0.179 0.000 0.688 600 A CB 1.659 20.667 19.000 0.014 0.000 1.282 600 A HN 0.641 nan 8.150 nan 0.000 0.400 601 T N 0.985 115.285 114.554 -0.424 0.000 2.921 601 T HA 0.608 4.973 4.350 0.024 0.000 0.297 601 T C -2.155 172.422 174.700 -0.204 0.000 1.013 601 T CA -0.333 61.451 62.100 -0.526 0.000 0.990 601 T CB 1.065 69.583 68.868 -0.583 0.000 1.023 601 T HN 0.755 nan 8.240 nan 0.000 0.447 602 D N 3.198 123.555 120.400 -0.071 0.000 2.977 602 D HA 0.187 4.841 4.640 0.024 0.000 0.220 602 D C 1.628 178.025 176.300 0.161 0.000 1.267 602 D CA -0.446 53.624 54.000 0.116 0.000 0.884 602 D CB 2.312 43.238 40.800 0.209 0.000 1.667 602 D HN 0.426 nan 8.370 nan 0.000 0.536 603 V N 2.661 122.639 119.914 0.107 0.000 2.380 603 V HA -0.112 4.022 4.120 0.024 0.000 0.251 603 V C 1.045 177.213 176.094 0.122 0.000 1.063 603 V CA 1.038 63.397 62.300 0.098 0.000 1.055 603 V CB -0.768 31.096 31.823 0.069 0.000 0.657 603 V HN 0.434 nan 8.190 nan 0.000 0.455 604 R N 1.230 121.801 120.500 0.117 0.000 2.413 604 R HA 0.439 4.793 4.340 0.024 0.000 0.333 604 R C 1.468 177.821 176.300 0.089 0.000 1.074 604 R CA 0.418 56.568 56.100 0.085 0.000 0.982 604 R CB 0.348 30.682 30.300 0.058 0.000 0.981 604 R HN 0.544 nan 8.270 nan 0.000 0.452 605 A N 3.073 125.935 122.820 0.069 0.000 2.234 605 A HA -0.169 4.165 4.320 0.024 0.000 0.216 605 A C 1.973 179.476 177.584 -0.134 0.000 1.167 605 A CA 1.685 53.725 52.037 0.006 0.000 0.698 605 A CB -0.149 18.867 19.000 0.026 0.000 0.779 605 A HN 0.782 nan 8.150 nan 0.000 0.475 606 A N -0.534 122.234 122.820 -0.087 0.000 2.169 606 A HA 0.099 4.433 4.320 0.024 0.000 0.212 606 A C 2.172 179.668 177.584 -0.148 0.000 1.153 606 A CA 1.653 53.626 52.037 -0.106 0.000 0.756 606 A CB -0.805 18.164 19.000 -0.052 0.000 0.813 606 A HN 0.689 nan 8.150 nan 0.000 0.471 607 T N -0.990 113.462 114.554 -0.169 0.000 3.043 607 T HA -0.084 4.281 4.350 0.024 0.000 0.263 607 T C 1.749 176.233 174.700 -0.360 0.000 1.094 607 T CA 0.940 62.948 62.100 -0.153 0.000 1.127 607 T CB -0.359 68.517 68.868 0.012 0.000 0.905 607 T HN 0.689 nan 8.240 nan 0.000 0.490 608 K N 1.411 121.280 120.400 -0.885 0.000 2.113 608 K HA -0.205 4.129 4.320 0.024 0.000 0.208 608 K C 1.904 178.233 176.600 -0.451 0.000 1.047 608 K CA 1.817 57.363 56.287 -1.236 0.000 0.928 608 K CB -0.376 31.180 32.500 -1.574 0.000 0.716 608 K HN 0.270 nan 8.250 nan 0.000 0.446 609 E N 1.007 121.023 120.200 -0.307 0.000 2.077 609 E HA -0.146 4.218 4.350 0.024 0.000 0.193 609 E C 2.297 178.834 176.600 -0.104 0.000 0.989 609 E CA 1.220 57.524 56.400 -0.161 0.000 0.800 609 E CB -0.124 29.503 29.700 -0.122 0.000 0.746 609 E HN 0.298 nan 8.360 nan 0.000 0.452 610 Q N 0.007 119.749 119.800 -0.097 0.000 2.119 610 Q HA -0.061 4.293 4.340 0.024 0.000 0.201 610 Q C 2.329 178.317 176.000 -0.020 0.000 0.972 610 Q CA 0.791 56.568 55.803 -0.045 0.000 0.847 610 Q CB -0.240 28.480 28.738 -0.030 0.000 0.903 610 Q HN 0.223 nan 8.270 nan 0.000 0.433 611 V N 1.312 121.214 119.914 -0.020 0.000 2.343 611 V HA -0.251 3.883 4.120 0.024 0.000 0.247 611 V C 2.042 178.154 176.094 0.029 0.000 1.051 611 V CA 1.936 64.259 62.300 0.040 0.000 1.036 611 V CB -0.457 31.448 31.823 0.137 0.000 0.654 611 V HN 0.396 nan 8.190 nan 0.000 0.451 612 E N 0.672 120.872 120.200 0.001 0.000 2.150 612 E HA -0.167 4.198 4.350 0.024 0.000 0.193 612 E C 2.327 178.929 176.600 0.002 0.000 0.985 612 E CA 1.441 57.844 56.400 0.005 0.000 0.814 612 E CB -0.254 29.438 29.700 -0.014 0.000 0.752 612 E HN 0.755 nan 8.360 nan 0.000 0.466 613 S N 0.895 116.591 115.700 -0.007 0.000 2.419 613 S HA -0.094 4.390 4.470 0.024 0.000 0.233 613 S C 1.898 176.504 174.600 0.009 0.000 1.016 613 S CA 0.716 58.915 58.200 -0.002 0.000 0.974 613 S CB -0.267 62.928 63.200 -0.008 0.000 0.786 613 S HN 0.191 nan 8.310 nan 0.000 0.492 614 L N 0.721 121.953 121.223 0.016 0.000 2.558 614 L HA 0.317 4.671 4.340 0.024 0.000 0.225 614 L C 1.829 178.716 176.870 0.029 0.000 1.128 614 L CA 0.411 55.267 54.840 0.025 0.000 0.868 614 L CB -0.501 41.578 42.059 0.033 0.000 1.006 614 L HN 0.625 nan 8.230 nan 0.000 0.454 615 G N -0.068 108.747 108.800 0.025 0.000 2.144 615 G HA2 -0.188 3.786 3.960 0.024 0.000 0.218 615 G HA3 -0.188 3.786 3.960 0.024 0.000 0.218 615 G C 0.409 175.325 174.900 0.027 0.000 0.988 615 G CA -0.226 44.889 45.100 0.025 0.000 0.659 615 G HN 0.489 nan 8.290 nan 0.000 0.522 616 G N -0.606 108.214 108.800 0.034 0.000 2.462 616 G HA2 0.593 4.567 3.960 0.024 0.000 0.319 616 G HA3 0.593 4.567 3.960 0.024 0.000 0.319 616 G C -0.325 174.604 174.900 0.047 0.000 1.171 616 G CA -0.232 44.890 45.100 0.036 0.000 0.920 616 G HN 0.393 nan 8.290 nan 0.000 0.499 617 K N 0.378 120.801 120.400 0.038 0.000 2.235 617 K HA 0.387 4.721 4.320 0.024 0.000 0.266 617 K C -1.353 175.297 176.600 0.084 0.000 0.980 617 K CA -0.692 55.627 56.287 0.052 0.000 0.849 617 K CB 1.105 33.611 32.500 0.010 0.000 1.098 617 K HN 0.258 nan 8.250 nan 0.000 0.445 618 F N 5.031 124.953 119.950 -0.047 0.000 2.396 618 F HA 0.324 4.863 4.527 0.020 0.000 0.343 618 F C 0.041 175.805 175.800 -0.061 0.000 1.104 618 F CA -0.668 57.298 58.000 -0.056 0.000 1.161 618 F CB 0.602 39.578 39.000 -0.041 0.000 1.146 618 F HN 0.382 nan 8.300 nan 0.000 0.522 619 I N 5.925 126.171 120.570 -0.541 0.000 2.322 619 I HA 0.175 4.359 4.170 0.024 0.000 0.292 619 I C 0.263 176.178 176.117 -0.336 0.000 1.060 619 I CA -0.153 60.926 61.300 -0.368 0.000 1.309 619 I CB 0.398 38.169 38.000 -0.382 0.000 1.415 619 I HN 0.647 nan 8.210 nan 0.000 0.492 647 Q N 2.038 121.831 119.800 -0.012 0.000 2.050 647 Q HA 0.070 4.424 4.340 0.024 0.000 0.202 647 Q C 1.746 177.731 176.000 -0.026 0.000 0.980 647 Q CA 2.552 58.340 55.803 -0.024 0.000 0.840 647 Q CB -0.335 28.393 28.738 -0.016 0.000 0.898 647 Q HN 0.313 nan 8.270 nan 0.000 0.424 648 A N 0.098 122.913 122.820 -0.009 0.000 2.067 648 A HA -0.168 4.166 4.320 0.024 0.000 0.219 648 A C 1.986 179.568 177.584 -0.003 0.000 1.158 648 A CA 1.486 53.525 52.037 0.003 0.000 0.661 648 A CB -0.630 18.376 19.000 0.010 0.000 0.801 648 A HN 0.623 nan 8.150 nan 0.000 0.452 649 E N -0.141 120.052 120.200 -0.011 0.000 2.107 649 E HA -0.045 4.319 4.350 0.024 0.000 0.191 649 E C 2.075 178.662 176.600 -0.022 0.000 0.982 649 E CA 0.805 57.197 56.400 -0.013 0.000 0.809 649 E CB -0.183 29.509 29.700 -0.012 0.000 0.756 649 E HN 0.549 nan 8.360 nan 0.000 0.459 650 A N 0.434 123.234 122.820 -0.034 0.000 1.897 650 A HA -0.086 4.248 4.320 0.024 0.000 0.215 650 A C 2.357 179.901 177.584 -0.066 0.000 1.181 650 A CA 1.082 53.088 52.037 -0.052 0.000 0.620 650 A CB -0.545 18.415 19.000 -0.067 0.000 0.821 650 A HN 0.205 nan 8.150 nan 0.000 0.443 651 V N 0.217 120.091 119.914 -0.066 0.000 2.343 651 V HA -0.206 3.928 4.120 0.024 0.000 0.247 651 V C 2.480 178.567 176.094 -0.011 0.000 1.051 651 V CA 1.705 63.965 62.300 -0.066 0.000 1.036 651 V CB -0.641 31.172 31.823 -0.016 0.000 0.654 651 V HN 0.583 nan 8.190 nan 0.000 0.451 652 L N 0.447 121.673 121.223 0.005 0.000 2.046 652 L HA -0.157 4.197 4.340 0.024 0.000 0.208 652 L C 2.526 179.393 176.870 -0.004 0.000 1.077 652 L CA 2.071 56.918 54.840 0.012 0.000 0.747 652 L CB -1.056 41.006 42.059 0.004 0.000 0.896 652 L HN 0.342 nan 8.230 nan 0.000 0.432 653 K N 0.014 120.404 120.400 -0.017 0.000 2.103 653 K HA -0.205 4.129 4.320 0.024 0.000 0.207 653 K C 1.805 178.389 176.600 -0.027 0.000 1.048 653 K CA 1.287 57.561 56.287 -0.022 0.000 0.930 653 K CB 0.088 32.572 32.500 -0.027 0.000 0.716 653 K HN 0.354 nan 8.250 nan 0.000 0.444 654 E N 0.775 120.951 120.200 -0.040 0.000 2.051 654 E HA -0.131 4.233 4.350 0.024 0.000 0.189 654 E C 2.066 178.648 176.600 -0.029 0.000 0.979 654 E CA 0.444 56.813 56.400 -0.051 0.000 0.803 654 E CB -0.416 29.227 29.700 -0.094 0.000 0.761 654 E HN 0.174 nan 8.360 nan 0.000 0.451 655 L N 1.402 122.626 121.223 0.001 0.000 2.013 655 L HA -0.191 4.164 4.340 0.024 0.000 0.212 655 L C 2.464 179.345 176.870 0.018 0.000 1.073 655 L CA 1.676 56.542 54.840 0.043 0.000 0.753 655 L CB -0.723 41.393 42.059 0.096 0.000 0.890 655 L HN 0.080 nan 8.230 nan 0.000 0.432 656 V N -3.647 116.270 119.914 0.006 0.000 2.867 656 V HA -0.207 3.927 4.120 0.024 0.000 0.260 656 V C 2.109 178.202 176.094 -0.002 0.000 1.099 656 V CA 1.917 64.217 62.300 0.001 0.000 1.122 656 V CB -1.081 30.740 31.823 -0.004 0.000 0.708 656 V HN 0.529 nan 8.190 nan 0.000 0.490 657 K N 0.015 120.409 120.400 -0.010 0.000 2.348 657 K HA 0.187 4.521 4.320 0.024 0.000 0.194 657 K C 0.798 177.384 176.600 -0.024 0.000 1.052 657 K CA 0.251 56.530 56.287 -0.014 0.000 1.004 657 K CB 0.137 32.624 32.500 -0.022 0.000 0.873 657 K HN 0.443 nan 8.250 nan 0.000 0.523 658 T N 2.281 116.816 114.554 -0.031 0.000 2.940 658 T HA -0.021 4.343 4.350 0.024 0.000 0.309 658 T C 0.475 175.128 174.700 -0.079 0.000 1.056 658 T CA 0.299 62.364 62.100 -0.059 0.000 1.137 658 T CB 0.744 69.593 68.868 -0.031 0.000 0.976 658 T HN 0.102 nan 8.240 nan 0.000 0.547 659 D N 0.929 121.224 120.400 -0.175 0.000 2.338 659 D HA 0.108 4.762 4.640 0.024 0.000 0.224 659 D C 0.402 176.454 176.300 -0.414 0.000 0.967 659 D CA 0.655 54.477 54.000 -0.296 0.000 0.896 659 D CB 0.533 41.038 40.800 -0.492 0.000 1.028 659 D HN 0.316 nan 8.370 nan 0.000 0.493 660 I N 1.449 121.794 120.570 -0.375 0.000 2.439 660 I HA 0.403 4.587 4.170 0.024 0.000 0.285 660 I C -0.451 175.617 176.117 -0.081 0.000 1.021 660 I CA -0.949 60.204 61.300 -0.245 0.000 1.091 660 I CB 1.318 39.173 38.000 -0.243 0.000 1.242 660 I HN -0.234 nan 8.210 nan 0.000 0.439 661 A N 8.103 130.918 122.820 -0.008 0.000 2.271 661 A HA 0.817 5.151 4.320 0.024 0.000 0.317 661 A C -0.405 177.236 177.584 0.095 0.000 1.245 661 A CA -0.426 51.674 52.037 0.106 0.000 0.857 661 A CB 0.653 19.728 19.000 0.125 0.000 1.175 661 A HN 0.651 nan 8.150 nan 0.000 0.512 662 I N 3.098 123.765 120.570 0.162 0.000 2.382 662 I HA 0.317 4.501 4.170 0.024 0.000 0.286 662 I C 0.337 176.562 176.117 0.180 0.000 1.002 662 I CA -0.342 61.032 61.300 0.122 0.000 1.135 662 I CB 2.149 40.208 38.000 0.099 0.000 1.288 662 I HN 0.728 nan 8.210 nan 0.000 0.448 663 T N 0.712 115.314 114.554 0.081 0.000 2.829 663 T HA 0.438 4.802 4.350 0.024 0.000 0.282 663 T C 0.472 175.211 174.700 0.065 0.000 0.990 663 T CA -0.464 61.678 62.100 0.069 0.000 1.028 663 T CB 1.622 70.438 68.868 -0.087 0.000 0.951 663 T HN 0.713 nan 8.240 nan 0.000 0.460 664 T N -1.534 113.073 114.554 0.088 0.000 3.275 664 T HA 0.492 4.856 4.350 0.024 0.000 0.298 664 T C 0.540 175.277 174.700 0.061 0.000 0.988 664 T CA -0.177 61.965 62.100 0.069 0.000 0.936 664 T CB -0.127 68.788 68.868 0.079 0.000 1.159 664 T HN 0.953 nan 8.240 nan 0.000 0.519 665 A N 2.770 125.625 122.820 0.057 0.000 2.650 665 A HA 0.689 5.023 4.320 0.024 0.000 0.320 665 A C 0.170 177.772 177.584 0.031 0.000 1.466 665 A CA -0.818 51.249 52.037 0.049 0.000 1.099 665 A CB -0.788 18.247 19.000 0.058 0.000 1.136 665 A HN 0.888 nan 8.150 nan 0.000 0.532 666 L N 2.400 123.642 121.223 0.032 0.000 2.454 666 L HA 0.648 5.003 4.340 0.024 0.000 0.258 666 L C -0.485 176.402 176.870 0.028 0.000 1.025 666 L CA -0.730 54.125 54.840 0.024 0.000 0.901 666 L CB 0.709 42.781 42.059 0.022 0.000 1.210 666 L HN 0.548 nan 8.230 nan 0.000 0.457 667 I N 0.528 121.113 120.570 0.025 0.000 2.363 667 I HA 0.487 4.671 4.170 0.024 0.000 0.292 667 I C -2.124 174.007 176.117 0.024 0.000 1.075 667 I CA -1.832 59.484 61.300 0.026 0.000 1.333 667 I CB 0.068 38.082 38.000 0.024 0.000 1.415 667 I HN 0.339 nan 8.210 nan 0.000 0.502 668 P HA 0.012 nan 4.420 nan 0.000 0.263 668 P C 0.863 178.175 177.300 0.020 0.000 1.175 668 P CA 0.936 64.053 63.100 0.028 0.000 0.761 668 P CB 0.476 32.197 31.700 0.034 0.000 0.794 669 G N 0.691 109.500 108.800 0.016 0.000 2.246 669 G HA2 -0.221 3.753 3.960 0.024 0.000 0.273 669 G HA3 -0.221 3.753 3.960 0.024 0.000 0.273 669 G C -0.075 174.832 174.900 0.011 0.000 1.055 669 G CA 0.633 45.739 45.100 0.011 0.000 0.851 669 G HN 0.770 nan 8.290 nan 0.000 0.500 670 K N -0.825 119.582 120.400 0.010 0.000 2.622 670 K HA 0.565 4.899 4.320 0.024 0.000 0.273 670 K C -2.902 173.703 176.600 0.007 0.000 0.957 670 K CA -1.318 54.974 56.287 0.009 0.000 0.861 670 K CB 1.212 33.719 32.500 0.012 0.000 1.405 670 K HN -0.042 nan 8.250 nan 0.000 0.406 671 P HA 0.186 nan 4.420 nan 0.000 0.269 671 P C -1.148 176.153 177.300 0.001 0.000 1.209 671 P CA -0.375 62.726 63.100 0.001 0.000 0.776 671 P CB 0.878 32.578 31.700 -0.001 0.000 0.876 672 A N 4.761 127.580 122.820 -0.002 0.000 2.520 672 A HA 0.296 4.631 4.320 0.024 0.000 0.245 672 A C -1.875 175.705 177.584 -0.007 0.000 1.072 672 A CA -0.920 51.115 52.037 -0.003 0.000 0.761 672 A CB -1.003 17.991 19.000 -0.009 0.000 1.004 672 A HN 0.417 nan 8.150 nan 0.000 0.499 673 P HA 0.144 nan 4.420 nan 0.000 0.271 673 P C -0.415 176.872 177.300 -0.022 0.000 1.220 673 P CA -0.057 63.040 63.100 -0.004 0.000 0.768 673 P CB 0.805 32.511 31.700 0.010 0.000 0.848 674 V N 5.761 125.659 119.914 -0.027 0.000 2.421 674 V HA -0.025 4.110 4.120 0.024 0.000 0.271 674 V C 1.731 177.789 176.094 -0.061 0.000 1.031 674 V CA 0.583 62.854 62.300 -0.048 0.000 1.032 674 V CB -0.161 31.639 31.823 -0.039 0.000 1.009 674 V HN 0.501 nan 8.190 nan 0.000 0.477 675 L N 5.427 126.579 121.223 -0.119 0.000 2.575 675 L HA 0.433 4.788 4.340 0.024 0.000 0.228 675 L C 0.385 177.096 176.870 -0.266 0.000 1.075 675 L CA 0.523 55.263 54.840 -0.166 0.000 0.867 675 L CB 0.384 42.298 42.059 -0.241 0.000 1.097 675 L HN 0.447 nan 8.230 nan 0.000 0.485 676 I N 0.816 121.230 120.570 -0.260 0.000 2.542 676 I HA 0.123 4.307 4.170 0.024 0.000 0.278 676 I C 0.303 176.344 176.117 -0.126 0.000 1.069 676 I CA -0.350 60.813 61.300 -0.228 0.000 1.100 676 I CB 1.815 39.623 38.000 -0.321 0.000 1.204 676 I HN 0.021 nan 8.210 nan 0.000 0.470 677 T N 0.606 115.110 114.554 -0.083 0.000 2.813 677 T HA 0.105 4.469 4.350 0.024 0.000 0.297 677 T C 1.179 175.848 174.700 -0.051 0.000 1.036 677 T CA -0.335 61.731 62.100 -0.056 0.000 1.044 677 T CB 1.151 69.994 68.868 -0.042 0.000 0.993 677 T HN 0.761 nan 8.240 nan 0.000 0.535 678 E N -0.146 120.035 120.200 -0.031 0.000 2.418 678 E HA -0.126 4.238 4.350 0.024 0.000 0.197 678 E C 1.706 178.258 176.600 -0.080 0.000 1.026 678 E CA 0.513 56.903 56.400 -0.017 0.000 0.862 678 E CB -0.053 29.674 29.700 0.045 0.000 0.799 678 E HN 0.806 nan 8.360 nan 0.000 0.518 679 E N 1.206 121.362 120.200 -0.074 0.000 2.072 679 E HA -0.155 4.210 4.350 0.024 0.000 0.190 679 E C 2.009 178.551 176.600 -0.097 0.000 0.982 679 E CA 1.071 57.413 56.400 -0.096 0.000 0.803 679 E CB -0.060 29.604 29.700 -0.061 0.000 0.755 679 E HN 0.411 nan 8.360 nan 0.000 0.453 680 M N 0.148 119.707 119.600 -0.068 0.000 2.175 680 M HA -0.134 4.360 4.480 0.024 0.000 0.264 680 M C 2.444 178.710 176.300 -0.057 0.000 1.063 680 M CA 0.804 56.072 55.300 -0.052 0.000 1.119 680 M CB -0.133 32.443 32.600 -0.039 0.000 1.377 680 M HN 0.024 nan 8.290 nan 0.000 0.415 681 V N 0.637 120.513 119.914 -0.064 0.000 2.490 681 V HA -0.231 3.904 4.120 0.024 0.000 0.250 681 V C 2.479 178.530 176.094 -0.071 0.000 1.061 681 V CA 2.485 64.762 62.300 -0.038 0.000 1.064 681 V CB -0.641 31.191 31.823 0.015 0.000 0.670 681 V HN 0.705 nan 8.190 nan 0.000 0.461 682 T N -2.421 112.012 114.554 -0.202 0.000 3.007 682 T HA -0.162 4.202 4.350 0.024 0.000 0.270 682 T C 1.525 176.154 174.700 -0.117 0.000 1.107 682 T CA 1.367 63.299 62.100 -0.279 0.000 1.118 682 T CB -0.380 68.229 68.868 -0.432 0.000 0.889 682 T HN 0.607 nan 8.240 nan 0.000 0.506 683 K N 0.121 120.474 120.400 -0.079 0.000 2.393 683 K HA 0.336 4.670 4.320 0.024 0.000 0.193 683 K C 0.616 177.205 176.600 -0.018 0.000 1.026 683 K CA -0.032 56.230 56.287 -0.042 0.000 1.064 683 K CB 0.078 32.556 32.500 -0.037 0.000 0.833 683 K HN 0.415 nan 8.250 nan 0.000 0.521 684 M N 2.241 121.835 119.600 -0.011 0.000 2.247 684 M HA 0.095 4.589 4.480 0.024 0.000 0.326 684 M C 0.196 176.508 176.300 0.020 0.000 1.134 684 M CA -0.255 55.050 55.300 0.008 0.000 1.136 684 M CB 0.696 33.304 32.600 0.013 0.000 1.454 684 M HN -0.030 nan 8.290 nan 0.000 0.467 685 K N 1.099 121.516 120.400 0.028 0.000 2.298 685 K HA 0.384 4.718 4.320 0.024 0.000 0.280 685 K C -2.798 173.835 176.600 0.055 0.000 1.032 685 K CA -1.699 54.611 56.287 0.038 0.000 0.958 685 K CB -0.274 32.252 32.500 0.043 0.000 0.978 685 K HN 0.194 nan 8.250 nan 0.000 0.472 686 P HA -0.044 nan 4.420 nan 0.000 0.264 686 P C 0.586 177.930 177.300 0.074 0.000 1.193 686 P CA 1.079 64.213 63.100 0.055 0.000 0.763 686 P CB 0.593 32.317 31.700 0.039 0.000 0.810 687 G N 1.443 110.296 108.800 0.088 0.000 2.179 687 G HA2 -0.211 3.763 3.960 0.024 0.000 0.220 687 G HA3 -0.211 3.763 3.960 0.024 0.000 0.220 687 G C 0.485 175.528 174.900 0.238 0.000 0.990 687 G CA -0.170 45.008 45.100 0.131 0.000 0.646 687 G HN 0.561 nan 8.290 nan 0.000 0.517 688 S N -0.713 115.084 115.700 0.162 0.000 2.593 688 S HA 0.584 5.068 4.470 0.024 0.000 0.269 688 S C 0.344 174.991 174.600 0.079 0.000 1.334 688 S CA 0.180 58.444 58.200 0.108 0.000 1.015 688 S CB 1.967 65.193 63.200 0.045 0.000 0.912 688 S HN 0.835 nan 8.310 nan 0.000 0.541 689 V N 2.536 122.451 119.914 0.001 0.000 2.709 689 V HA 0.507 4.641 4.120 0.024 0.000 0.308 689 V C -0.608 175.476 176.094 -0.017 0.000 1.062 689 V CA -0.542 61.765 62.300 0.012 0.000 0.901 689 V CB 1.709 33.553 31.823 0.034 0.000 1.003 689 V HN 0.717 nan 8.190 nan 0.000 0.425 690 I N 5.184 125.748 120.570 -0.010 0.000 2.418 690 I HA 0.445 4.630 4.170 0.024 0.000 0.287 690 I C -0.962 175.141 176.117 -0.024 0.000 1.008 690 I CA -0.543 60.743 61.300 -0.024 0.000 1.104 690 I CB 1.829 39.803 38.000 -0.043 0.000 1.264 690 I HN 0.345 nan 8.210 nan 0.000 0.438 691 I N 5.217 125.781 120.570 -0.010 0.000 2.312 691 I HA 0.209 4.393 4.170 0.024 0.000 0.290 691 I C -0.159 175.949 176.117 -0.016 0.000 1.008 691 I CA -0.141 61.156 61.300 -0.006 0.000 1.226 691 I CB 1.067 39.081 38.000 0.025 0.000 1.371 691 I HN 0.501 nan 8.210 nan 0.000 0.468 692 D N 6.868 127.248 120.400 -0.034 0.000 2.485 692 D HA 0.226 4.880 4.640 0.024 0.000 0.229 692 D C 0.767 177.058 176.300 -0.015 0.000 1.101 692 D CA -0.458 53.520 54.000 -0.037 0.000 0.906 692 D CB 0.981 41.748 40.800 -0.055 0.000 1.019 692 D HN 0.233 nan 8.370 nan 0.000 0.516 693 L N 2.379 123.605 121.223 0.005 0.000 2.551 693 L HA 0.091 4.445 4.340 0.024 0.000 0.228 693 L C 1.978 178.856 176.870 0.014 0.000 1.153 693 L CA 0.702 55.554 54.840 0.020 0.000 0.851 693 L CB -0.293 41.787 42.059 0.036 0.000 0.959 693 L HN 0.432 nan 8.230 nan 0.000 0.451 694 A N -1.602 121.219 122.820 0.001 0.000 2.465 694 A HA 0.168 4.503 4.320 0.024 0.000 0.255 694 A C 2.003 179.581 177.584 -0.010 0.000 1.274 694 A CA 0.233 52.269 52.037 -0.002 0.000 0.920 694 A CB -0.294 18.704 19.000 -0.004 0.000 1.033 694 A HN 0.091 nan 8.150 nan 0.000 0.516 695 V N 0.299 120.205 119.914 -0.014 0.000 2.453 695 V HA -0.234 3.901 4.120 0.024 0.000 0.252 695 V C 2.177 178.263 176.094 -0.013 0.000 1.068 695 V CA 2.696 64.984 62.300 -0.019 0.000 1.070 695 V CB -0.399 31.410 31.823 -0.023 0.000 0.664 695 V HN 0.632 nan 8.190 nan 0.000 0.461 696 E N 0.817 121.013 120.200 -0.008 0.000 2.153 696 E HA -0.099 4.265 4.350 0.024 0.000 0.194 696 E C 1.805 178.400 176.600 -0.009 0.000 0.988 696 E CA 1.475 57.870 56.400 -0.009 0.000 0.811 696 E CB -0.413 29.282 29.700 -0.009 0.000 0.746 696 E HN 0.703 nan 8.360 nan 0.000 0.466 697 A N -0.476 122.340 122.820 -0.007 0.000 2.610 697 A HA 0.515 4.849 4.320 0.024 0.000 0.286 697 A C 1.328 178.907 177.584 -0.009 0.000 1.306 697 A CA 0.645 52.679 52.037 -0.005 0.000 0.942 697 A CB 0.081 19.081 19.000 0.000 0.000 1.112 697 A HN 0.234 nan 8.150 nan 0.000 0.527 698 G N -1.670 107.123 108.800 -0.013 0.000 2.259 698 G HA2 0.280 4.254 3.960 0.024 0.000 0.217 698 G HA3 0.280 4.254 3.960 0.024 0.000 0.217 698 G C 1.286 176.172 174.900 -0.023 0.000 1.001 698 G CA 0.366 45.456 45.100 -0.016 0.000 0.627 698 G HN 2.436 nan 8.290 nan 0.000 0.501 699 G N -0.462 108.323 108.800 -0.024 0.000 2.764 699 G HA2 -0.009 3.965 3.960 0.024 0.000 0.686 699 G HA3 -0.009 3.965 3.960 0.024 0.000 0.686 699 G C 0.162 175.033 174.900 -0.047 0.000 1.258 699 G CA 0.416 45.495 45.100 -0.035 0.000 0.846 699 G HN 1.103 nan 8.290 nan 0.000 0.596 700 N N -0.781 117.880 118.700 -0.064 0.000 2.571 700 N HA 0.194 4.948 4.740 0.024 0.000 0.189 700 N C 0.571 176.005 175.510 -0.126 0.000 1.154 700 N CA 1.020 54.014 53.050 -0.093 0.000 0.907 700 N CB 0.394 38.810 38.487 -0.119 0.000 0.977 700 N HN 0.737 nan 8.380 nan 0.000 0.449 701 C N 1.018 120.257 119.300 -0.103 0.000 2.432 701 C HA 0.348 4.823 4.460 0.024 0.000 0.334 701 C C -1.598 173.356 174.990 -0.061 0.000 1.155 701 C CA -2.004 56.955 59.018 -0.098 0.000 1.335 701 C CB 1.188 28.861 27.740 -0.111 0.000 1.964 701 C HN 0.218 nan 8.230 nan 0.000 0.444 702 P HA -0.097 nan 4.420 nan 0.000 0.226 702 P C 1.105 178.391 177.300 -0.024 0.000 1.146 702 P CA 0.959 64.040 63.100 -0.031 0.000 0.773 702 P CB 0.228 31.913 31.700 -0.024 0.000 0.772 703 L N 0.023 121.231 121.223 -0.024 0.000 2.446 703 L HA 0.067 4.421 4.340 0.024 0.000 0.219 703 L C 1.408 178.261 176.870 -0.029 0.000 1.116 703 L CA 0.667 55.497 54.840 -0.018 0.000 0.844 703 L CB -0.911 41.146 42.059 -0.003 0.000 0.970 703 L HN -0.032 nan 8.230 nan 0.000 0.457 704 S N -0.190 115.487 115.700 -0.037 0.000 2.562 704 S HA 0.248 4.732 4.470 0.024 0.000 0.281 704 S C -0.013 174.565 174.600 -0.037 0.000 1.333 704 S CA -0.463 57.711 58.200 -0.043 0.000 1.052 704 S CB 0.643 63.812 63.200 -0.050 0.000 0.884 704 S HN 0.276 nan 8.310 nan 0.000 0.506 705 E N 2.179 122.355 120.200 -0.040 0.000 2.256 705 E HA 0.345 4.709 4.350 0.024 0.000 0.268 705 E C -2.879 173.703 176.600 -0.030 0.000 0.877 705 E CA -2.575 53.807 56.400 -0.031 0.000 0.757 705 E CB 1.768 31.452 29.700 -0.027 0.000 1.183 705 E HN 0.410 nan 8.360 nan 0.000 0.418 706 P HA -0.072 nan 4.420 nan 0.000 0.258 706 P C 0.564 177.863 177.300 -0.002 0.000 1.172 706 P CA 1.126 64.219 63.100 -0.011 0.000 0.762 706 P CB 0.237 31.932 31.700 -0.009 0.000 0.764 707 G N 2.013 110.821 108.800 0.014 0.000 2.179 707 G HA2 -0.274 3.700 3.960 0.024 0.000 0.257 707 G HA3 -0.274 3.700 3.960 0.024 0.000 0.257 707 G C -0.027 174.892 174.900 0.031 0.000 1.010 707 G CA 0.126 45.254 45.100 0.047 0.000 0.736 707 G HN 0.549 nan 8.290 nan 0.000 0.513 708 K N -1.125 119.261 120.400 -0.024 0.000 2.466 708 K HA 0.743 5.077 4.320 0.024 0.000 0.260 708 K C -0.566 175.976 176.600 -0.096 0.000 1.011 708 K CA -1.107 55.158 56.287 -0.037 0.000 0.871 708 K CB 2.006 34.491 32.500 -0.024 0.000 1.404 708 K HN 0.062 nan 8.250 nan 0.000 0.450 709 I N 2.285 122.816 120.570 -0.066 0.000 2.405 709 I HA 0.198 4.382 4.170 0.024 0.000 0.280 709 I C -0.754 175.340 176.117 -0.039 0.000 1.027 709 I CA -0.979 60.279 61.300 -0.071 0.000 1.161 709 I CB 1.611 39.589 38.000 -0.037 0.000 1.300 709 I HN 0.163 nan 8.210 nan 0.000 0.463 710 V N 7.172 127.060 119.914 -0.043 0.000 2.432 710 V HA 0.227 4.361 4.120 0.024 0.000 0.275 710 V C 0.272 176.348 176.094 -0.030 0.000 1.043 710 V CA -0.603 61.675 62.300 -0.035 0.000 0.925 710 V CB 1.617 33.417 31.823 -0.038 0.000 0.985 710 V HN 0.352 nan 8.190 nan 0.000 0.466 711 V N 6.017 125.912 119.914 -0.031 0.000 2.318 711 V HA 0.485 4.619 4.120 0.024 0.000 0.271 711 V C 0.196 176.253 176.094 -0.062 0.000 1.030 711 V CA -0.420 61.862 62.300 -0.030 0.000 0.844 711 V CB 0.914 32.725 31.823 -0.021 0.000 1.015 711 V HN 0.738 nan 8.190 nan 0.000 0.460 712 K N 2.730 123.090 120.400 -0.066 0.000 2.468 712 K HA 0.401 4.735 4.320 0.024 0.000 0.252 712 K C -0.129 176.416 176.600 -0.091 0.000 0.932 712 K CA -0.764 55.422 56.287 -0.169 0.000 0.794 712 K CB 1.386 33.785 32.500 -0.167 0.000 1.241 712 K HN 0.771 nan 8.250 nan 0.000 0.428 713 H N 0.754 119.821 119.070 -0.004 0.000 2.741 713 H HA -0.218 4.352 4.556 0.023 0.000 0.305 713 H C 0.826 176.156 175.328 0.002 0.000 1.169 713 H CA 1.338 57.384 56.048 -0.002 0.000 1.144 713 H CB -1.362 28.397 29.762 -0.005 0.000 1.397 713 H HN 1.111 nan 8.280 nan 0.000 0.409 714 G N -1.402 107.434 108.800 0.060 0.000 2.175 714 G HA2 -0.301 3.674 3.960 0.024 0.000 0.265 714 G HA3 -0.301 3.674 3.960 0.024 0.000 0.265 714 G C 0.287 175.221 174.900 0.057 0.000 0.979 714 G CA 0.456 45.586 45.100 0.050 0.000 0.663 714 G HN 0.533 nan 8.290 nan 0.000 0.533 715 V N 0.134 120.084 119.914 0.060 0.000 2.628 715 V HA 0.505 4.640 4.120 0.024 0.000 0.306 715 V C 0.340 176.455 176.094 0.034 0.000 1.045 715 V CA -1.013 61.320 62.300 0.055 0.000 0.905 715 V CB 1.958 33.818 31.823 0.061 0.000 0.997 715 V HN 0.240 nan 8.190 nan 0.000 0.436 716 K N 4.606 125.028 120.400 0.037 0.000 2.262 716 K HA 0.513 4.848 4.320 0.024 0.000 0.282 716 K C -1.038 175.564 176.600 0.003 0.000 1.066 716 K CA -0.488 55.812 56.287 0.022 0.000 0.901 716 K CB 0.979 33.505 32.500 0.042 0.000 1.089 716 K HN 0.412 nan 8.250 nan 0.000 0.476 717 I N 4.501 125.061 120.570 -0.016 0.000 2.347 717 I HA 0.113 4.298 4.170 0.024 0.000 0.283 717 I C 0.006 176.085 176.117 -0.064 0.000 1.058 717 I CA -0.681 60.598 61.300 -0.035 0.000 1.202 717 I CB 0.783 38.763 38.000 -0.033 0.000 1.386 717 I HN 0.263 nan 8.210 nan 0.000 0.475 718 V N 6.001 125.865 119.914 -0.084 0.000 2.465 718 V HA 0.840 4.974 4.120 0.024 0.000 0.279 718 V C 0.550 176.536 176.094 -0.180 0.000 1.045 718 V CA 0.016 62.213 62.300 -0.171 0.000 0.938 718 V CB 1.517 33.219 31.823 -0.202 0.000 0.986 718 V HN 0.880 nan 8.190 nan 0.000 0.467 719 G N 4.709 113.376 108.800 -0.222 0.000 4.740 719 G HA2 0.306 4.280 3.960 0.024 0.000 0.290 719 G HA3 0.306 4.280 3.960 0.024 0.000 0.290 719 G C -0.355 174.486 174.900 -0.099 0.000 1.333 719 G CA -0.494 44.528 45.100 -0.129 0.000 0.923 719 G HN 0.936 nan 8.290 nan 0.000 0.559 720 H N 0.489 119.553 119.070 -0.009 0.000 2.948 720 H HA 0.099 4.669 4.556 0.023 0.000 0.351 720 H C 2.099 177.416 175.328 -0.018 0.000 1.079 720 H CA 0.950 56.989 56.048 -0.015 0.000 1.407 720 H CB 1.562 31.312 29.762 -0.020 0.000 1.373 720 H HN 0.380 nan 8.280 nan 0.000 0.605 721 T N -0.541 114.084 114.554 0.119 0.000 2.735 721 T HA -0.130 4.234 4.350 0.024 0.000 0.256 721 T C 1.105 175.816 174.700 0.019 0.000 1.042 721 T CA 0.609 62.736 62.100 0.044 0.000 1.147 721 T CB 0.107 68.988 68.868 0.021 0.000 0.865 721 T HN 0.432 nan 8.240 nan 0.000 0.421 722 N N 1.510 120.212 118.700 0.004 0.000 3.044 722 N HA 0.287 5.041 4.740 0.024 0.000 0.254 722 N C 0.972 176.472 175.510 -0.018 0.000 1.253 722 N CA -0.138 52.899 53.050 -0.021 0.000 0.944 722 N CB 0.947 39.406 38.487 -0.046 0.000 1.217 722 N HN 0.140 nan 8.380 nan 0.000 0.498 723 V N 2.696 122.615 119.914 0.008 0.000 2.282 723 V HA -0.148 3.986 4.120 0.024 0.000 0.249 723 V C -0.595 175.501 176.094 0.004 0.000 1.057 723 V CA 1.705 64.012 62.300 0.013 0.000 1.032 723 V CB -1.231 30.616 31.823 0.041 0.000 0.645 723 V HN 0.496 nan 8.190 nan 0.000 0.447 724 P HA -0.132 nan 4.420 nan 0.000 0.220 724 P C 1.902 179.195 177.300 -0.012 0.000 1.148 724 P CA 1.732 64.841 63.100 0.015 0.000 0.803 724 P CB -0.046 31.668 31.700 0.024 0.000 0.782 725 S N -0.424 115.254 115.700 -0.037 0.000 2.453 725 S HA -0.045 4.439 4.470 0.024 0.000 0.231 725 S C 1.872 176.440 174.600 -0.054 0.000 1.005 725 S CA 0.511 58.678 58.200 -0.055 0.000 0.949 725 S CB -0.622 62.538 63.200 -0.068 0.000 0.774 725 S HN 0.075 nan 8.310 nan 0.000 0.510 726 R N 0.127 120.593 120.500 -0.056 0.000 2.328 726 R HA 0.057 4.412 4.340 0.024 0.000 0.207 726 R C 0.419 176.699 176.300 -0.034 0.000 1.056 726 R CA 0.753 56.806 56.100 -0.077 0.000 1.016 726 R CB 0.096 30.328 30.300 -0.113 0.000 0.872 726 R HN 0.301 nan 8.270 nan 0.000 0.471 727 V N -0.733 119.178 119.914 -0.005 0.000 2.909 727 V HA 0.231 4.365 4.120 0.024 0.000 0.362 727 V C 1.273 177.367 176.094 -0.000 0.000 1.356 727 V CA 0.110 62.422 62.300 0.021 0.000 1.195 727 V CB 0.632 32.494 31.823 0.065 0.000 1.256 727 V HN 0.170 nan 8.190 nan 0.000 0.567 728 A N 1.393 124.201 122.820 -0.020 0.000 1.940 728 A HA -0.237 4.097 4.320 0.024 0.000 0.221 728 A C 2.362 179.936 177.584 -0.018 0.000 1.190 728 A CA 2.590 54.609 52.037 -0.029 0.000 0.647 728 A CB -0.379 18.596 19.000 -0.042 0.000 0.821 728 A HN 0.851 nan 8.150 nan 0.000 0.457 729 A N -1.223 121.590 122.820 -0.013 0.000 2.019 729 A HA -0.125 4.209 4.320 0.024 0.000 0.219 729 A C 1.764 179.346 177.584 -0.004 0.000 1.164 729 A CA 1.916 53.948 52.037 -0.008 0.000 0.644 729 A CB -0.315 18.679 19.000 -0.009 0.000 0.805 729 A HN 0.476 nan 8.150 nan 0.000 0.449 730 D N -1.145 119.251 120.400 -0.007 0.000 2.324 730 D HA 0.241 4.895 4.640 0.024 0.000 0.212 730 D C 2.191 178.497 176.300 0.010 0.000 0.984 730 D CA 0.997 54.991 54.000 -0.009 0.000 0.885 730 D CB -0.119 40.659 40.800 -0.036 0.000 0.996 730 D HN 0.325 nan 8.370 nan 0.000 0.505 731 A N 0.517 123.346 122.820 0.015 0.000 1.902 731 A HA -0.128 4.207 4.320 0.024 0.000 0.217 731 A C 2.349 179.972 177.584 0.066 0.000 1.181 731 A CA 1.681 53.741 52.037 0.040 0.000 0.623 731 A CB -0.457 18.555 19.000 0.021 0.000 0.818 731 A HN 0.131 nan 8.150 nan 0.000 0.443 732 S N 0.397 116.116 115.700 0.032 0.000 2.348 732 S HA -0.086 4.398 4.470 0.024 0.000 0.221 732 S C -0.201 174.458 174.600 0.098 0.000 1.033 732 S CA 1.777 60.005 58.200 0.046 0.000 1.010 732 S CB -1.247 61.961 63.200 0.012 0.000 0.891 732 S HN 0.444 nan 8.310 nan 0.000 0.442 733 P HA -0.062 nan 4.420 nan 0.000 0.215 733 P C 1.354 178.695 177.300 0.068 0.000 1.153 733 P CA 0.935 64.075 63.100 0.066 0.000 0.853 733 P CB -0.110 31.613 31.700 0.039 0.000 0.788 734 L N -2.776 118.486 121.223 0.065 0.000 2.056 734 L HA -0.160 4.194 4.340 0.024 0.000 0.207 734 L C 2.393 179.294 176.870 0.051 0.000 1.078 734 L CA 1.360 56.227 54.840 0.046 0.000 0.749 734 L CB -0.832 41.252 42.059 0.042 0.000 0.901 734 L HN -0.064 nan 8.230 nan 0.000 0.433 735 F N 0.657 120.575 119.950 -0.053 0.000 2.134 735 F HA -0.226 4.314 4.527 0.023 0.000 0.299 735 F C 2.475 178.186 175.800 -0.148 0.000 1.097 735 F CA 1.332 59.278 58.000 -0.090 0.000 1.264 735 F CB -0.120 38.840 39.000 -0.066 0.000 1.001 735 F HN 0.000 nan 8.300 nan 0.000 0.479 736 A N -0.007 122.897 122.820 0.139 0.000 1.933 736 A HA -0.193 4.142 4.320 0.024 0.000 0.218 736 A C 2.213 179.761 177.584 -0.060 0.000 1.175 736 A CA 1.737 53.805 52.037 0.052 0.000 0.628 736 A CB -0.581 18.530 19.000 0.185 0.000 0.814 736 A HN 0.421 nan 8.150 nan 0.000 0.444 737 K N -0.282 120.101 120.400 -0.027 0.000 2.057 737 K HA -0.120 4.214 4.320 0.024 0.000 0.206 737 K C 1.814 178.347 176.600 -0.111 0.000 1.050 737 K CA 1.542 57.810 56.287 -0.032 0.000 0.935 737 K CB -0.323 32.170 32.500 -0.012 0.000 0.715 737 K HN 0.609 nan 8.250 nan 0.000 0.439 738 N N 0.966 119.547 118.700 -0.198 0.000 2.069 738 N HA -0.170 4.585 4.740 0.024 0.000 0.191 738 N C 1.861 177.184 175.510 -0.311 0.000 1.031 738 N CA 0.994 53.885 53.050 -0.264 0.000 0.852 738 N CB -0.143 38.100 38.487 -0.407 0.000 1.018 738 N HN 0.039 nan 8.380 nan 0.000 0.423 739 L N 0.286 121.191 121.223 -0.530 0.000 2.017 739 L HA -0.157 4.198 4.340 0.024 0.000 0.208 739 L C 2.310 178.980 176.870 -0.333 0.000 1.073 739 L CA 0.651 55.050 54.840 -0.736 0.000 0.745 739 L CB -0.385 40.667 42.059 -1.677 0.000 0.894 739 L HN 0.248 nan 8.230 nan 0.000 0.432 740 L N 0.113 121.243 121.223 -0.154 0.000 2.046 740 L HA -0.227 4.127 4.340 0.024 0.000 0.208 740 L C 1.987 178.926 176.870 0.115 0.000 1.077 740 L CA 1.955 56.922 54.840 0.212 0.000 0.747 740 L CB -0.734 41.456 42.059 0.219 0.000 0.896 740 L HN 0.263 nan 8.230 nan 0.000 0.432 741 N N -1.586 117.137 118.700 0.038 0.000 2.223 741 N HA -0.225 4.529 4.740 0.024 0.000 0.185 741 N C 1.774 177.316 175.510 0.053 0.000 1.016 741 N CA 1.303 54.369 53.050 0.027 0.000 0.863 741 N CB -0.269 38.218 38.487 -0.001 0.000 0.983 741 N HN 0.423 nan 8.380 nan 0.000 0.429 742 F N 1.280 121.183 119.950 -0.077 0.000 2.206 742 F HA 0.039 4.580 4.527 0.023 0.000 0.298 742 F C 1.972 177.800 175.800 0.047 0.000 1.090 742 F CA 0.631 58.598 58.000 -0.056 0.000 1.323 742 F CB 0.055 38.975 39.000 -0.133 0.000 1.028 742 F HN -0.058 nan 8.300 nan 0.000 0.492 743 L N -0.677 120.570 121.223 0.041 0.000 2.162 743 L HA -0.068 4.287 4.340 0.024 0.000 0.205 743 L C 2.190 179.085 176.870 0.043 0.000 1.086 743 L CA 1.405 56.286 54.840 0.069 0.000 0.778 743 L CB -0.751 41.509 42.059 0.335 0.000 0.928 743 L HN 0.056 nan 8.230 nan 0.000 0.446 744 T N 1.099 115.675 114.554 0.036 0.000 2.653 744 T HA -0.151 4.213 4.350 0.024 0.000 0.268 744 T C -0.620 174.016 174.700 -0.107 0.000 1.035 744 T CA 2.102 64.207 62.100 0.008 0.000 1.154 744 T CB -1.250 67.628 68.868 0.016 0.000 0.862 744 T HN 0.349 nan 8.240 nan 0.000 0.441 745 P HA -0.063 nan 4.420 nan 0.000 0.223 745 P C 0.780 177.775 177.300 -0.508 0.000 1.144 745 P CA 0.981 63.822 63.100 -0.432 0.000 0.783 745 P CB -0.055 31.290 31.700 -0.592 0.000 0.771 746 H N -2.354 116.665 119.070 -0.084 0.000 2.549 746 H HA 0.259 4.829 4.556 0.024 0.000 0.279 746 H C 0.155 175.472 175.328 -0.018 0.000 1.018 746 H CA -0.033 55.973 56.048 -0.070 0.000 1.175 746 H CB 0.419 30.106 29.762 -0.125 0.000 1.485 746 H HN -0.010 nan 8.280 nan 0.000 0.543 747 V N 2.037 121.989 119.914 0.064 0.000 2.398 747 V HA 0.070 4.204 4.120 0.024 0.000 0.286 747 V C 0.264 176.361 176.094 0.005 0.000 1.026 747 V CA -0.871 61.463 62.300 0.057 0.000 0.868 747 V CB 2.545 34.446 31.823 0.131 0.000 0.982 747 V HN 0.150 nan 8.190 nan 0.000 0.443 748 D N 4.301 124.688 120.400 -0.022 0.000 2.428 748 D HA 0.180 4.834 4.640 0.024 0.000 0.221 748 D C 0.948 177.217 176.300 -0.051 0.000 1.123 748 D CA -0.537 53.445 54.000 -0.031 0.000 0.869 748 D CB 1.584 42.365 40.800 -0.031 0.000 1.032 748 D HN 0.642 nan 8.370 nan 0.000 0.506 749 K N 2.217 122.595 120.400 -0.036 0.000 2.439 749 K HA -0.034 4.300 4.320 0.024 0.000 0.197 749 K C 0.759 177.333 176.600 -0.044 0.000 1.041 749 K CA 0.851 57.112 56.287 -0.043 0.000 0.970 749 K CB 0.333 32.825 32.500 -0.014 0.000 0.773 749 K HN 0.076 nan 8.250 nan 0.000 0.479 750 D N 0.685 121.063 120.400 -0.037 0.000 2.162 750 D HA -0.073 4.582 4.640 0.024 0.000 0.203 750 D C 1.392 177.668 176.300 -0.041 0.000 0.967 750 D CA 1.856 55.837 54.000 -0.033 0.000 0.840 750 D CB 0.007 40.792 40.800 -0.025 0.000 0.972 750 D HN 0.560 nan 8.370 nan 0.000 0.482 751 T N -2.494 112.031 114.554 -0.049 0.000 3.069 751 T HA 0.160 4.524 4.350 0.024 0.000 0.252 751 T C 0.590 175.241 174.700 -0.080 0.000 1.053 751 T CA -0.318 61.750 62.100 -0.054 0.000 0.964 751 T CB 0.183 69.025 68.868 -0.044 0.000 1.005 751 T HN -0.042 nan 8.240 nan 0.000 0.532 752 K N 1.424 121.761 120.400 -0.106 0.000 3.393 752 K HA -0.118 4.216 4.320 0.024 0.000 0.272 752 K C -0.904 175.575 176.600 -0.201 0.000 1.004 752 K CA 0.504 56.686 56.287 -0.176 0.000 0.764 752 K CB -2.095 30.309 32.500 -0.160 0.000 1.373 752 K HN 0.495 nan 8.250 nan 0.000 0.458 753 T N 0.731 115.186 114.554 -0.165 0.000 2.916 753 T HA 0.512 4.876 4.350 0.024 0.000 0.298 753 T C -1.106 173.536 174.700 -0.096 0.000 1.031 753 T CA -0.837 61.186 62.100 -0.129 0.000 0.993 753 T CB 1.753 70.579 68.868 -0.070 0.000 1.045 753 T HN 0.246 nan 8.240 nan 0.000 0.454 754 L N 3.882 125.066 121.223 -0.065 0.000 2.307 754 L HA 0.832 5.187 4.340 0.024 0.000 0.284 754 L C -1.319 175.576 176.870 0.041 0.000 1.023 754 L CA -0.435 54.422 54.840 0.028 0.000 0.810 754 L CB 1.249 43.374 42.059 0.110 0.000 1.231 754 L HN 0.475 nan 8.230 nan 0.000 0.423 755 V N 6.376 126.323 119.914 0.055 0.000 2.501 755 V HA 0.317 4.452 4.120 0.024 0.000 0.277 755 V C -0.180 175.918 176.094 0.006 0.000 1.004 755 V CA -0.636 61.685 62.300 0.034 0.000 0.862 755 V CB 1.382 33.222 31.823 0.028 0.000 1.035 755 V HN 0.723 nan 8.190 nan 0.000 0.448 756 M N 3.619 123.173 119.600 -0.077 0.000 2.307 756 M HA 0.185 4.679 4.480 0.024 0.000 0.346 756 M C 0.367 176.513 176.300 -0.256 0.000 1.552 756 M CA 0.282 55.357 55.300 -0.375 0.000 1.116 756 M CB -0.142 32.286 32.600 -0.287 0.000 1.889 756 M HN 0.562 nan 8.290 nan 0.000 0.460 757 K N 4.552 124.791 120.400 -0.268 0.000 2.351 757 K HA 0.100 4.435 4.320 0.024 0.000 0.287 757 K C 0.730 177.288 176.600 -0.070 0.000 1.068 757 K CA -0.151 56.106 56.287 -0.051 0.000 0.998 757 K CB 0.232 32.788 32.500 0.094 0.000 0.968 757 K HN 0.708 nan 8.250 nan 0.000 0.464 758 L N 3.287 124.499 121.223 -0.019 0.000 2.191 758 L HA -0.181 4.173 4.340 0.024 0.000 0.212 758 L C 1.273 178.160 176.870 0.028 0.000 1.103 758 L CA 1.086 55.937 54.840 0.018 0.000 0.769 758 L CB -0.252 41.827 42.059 0.033 0.000 0.908 758 L HN 0.640 nan 8.230 nan 0.000 0.438 759 E N -0.703 119.511 120.200 0.024 0.000 2.358 759 E HA -0.071 4.293 4.350 0.024 0.000 0.195 759 E C 0.623 177.244 176.600 0.036 0.000 1.010 759 E CA 0.104 56.521 56.400 0.028 0.000 0.856 759 E CB -0.182 29.532 29.700 0.024 0.000 0.795 759 E HN 0.232 nan 8.360 nan 0.000 0.504 760 D N 1.124 121.549 120.400 0.043 0.000 2.417 760 D HA -0.085 4.570 4.640 0.024 0.000 0.250 760 D C 0.807 177.146 176.300 0.065 0.000 1.166 760 D CA 0.263 54.300 54.000 0.062 0.000 0.881 760 D CB 0.836 41.703 40.800 0.113 0.000 1.164 760 D HN 0.098 nan 8.370 nan 0.000 0.467 761 E N 1.727 121.964 120.200 0.061 0.000 2.130 761 E HA -0.240 4.124 4.350 0.024 0.000 0.196 761 E C 1.587 178.242 176.600 0.093 0.000 0.998 761 E CA 1.830 58.268 56.400 0.062 0.000 0.806 761 E CB 0.211 29.939 29.700 0.046 0.000 0.738 761 E HN 0.702 nan 8.360 nan 0.000 0.459 762 T N -2.458 112.174 114.554 0.129 0.000 2.995 762 T HA -0.037 4.327 4.350 0.024 0.000 0.269 762 T C 1.844 176.739 174.700 0.324 0.000 1.091 762 T CA 0.961 63.191 62.100 0.218 0.000 1.128 762 T CB -0.047 69.008 68.868 0.312 0.000 0.891 762 T HN -0.010 nan 8.240 nan 0.000 0.492 763 V N 2.529 122.568 119.914 0.209 0.000 2.331 763 V HA -0.082 4.052 4.120 0.024 0.000 0.242 763 V C 3.186 179.432 176.094 0.253 0.000 1.034 763 V CA 1.740 64.140 62.300 0.167 0.000 1.027 763 V CB -0.832 30.944 31.823 -0.078 0.000 0.667 763 V HN 0.723 nan 8.190 nan 0.000 0.457 764 S N 1.278 117.071 115.700 0.155 0.000 2.399 764 S HA -0.093 4.391 4.470 0.024 0.000 0.231 764 S C 2.047 176.717 174.600 0.116 0.000 1.022 764 S CA 1.419 59.695 58.200 0.127 0.000 0.983 764 S CB -0.891 62.353 63.200 0.073 0.000 0.803 764 S HN 0.551 nan 8.310 nan 0.000 0.480 765 G N 1.589 110.456 108.800 0.111 0.000 2.448 765 G HA2 -0.061 3.913 3.960 0.024 0.000 0.218 765 G HA3 -0.061 3.913 3.960 0.024 0.000 0.218 765 G C 1.583 176.538 174.900 0.092 0.000 1.135 765 G CA 1.302 46.449 45.100 0.079 0.000 0.784 765 G HN 0.725 nan 8.290 nan 0.000 0.543 766 T N -3.466 111.175 114.554 0.145 0.000 3.014 766 T HA 0.122 4.487 4.350 0.024 0.000 0.250 766 T C 1.176 176.004 174.700 0.213 0.000 1.060 766 T CA -0.089 62.089 62.100 0.129 0.000 1.040 766 T CB -0.440 68.433 68.868 0.009 0.000 0.971 766 T HN 0.095 nan 8.240 nan 0.000 0.497 767 C N 3.661 123.127 119.300 0.276 0.000 2.627 767 C HA 0.504 4.978 4.460 0.024 0.000 0.404 767 C C 1.967 176.981 174.990 0.040 0.000 1.340 767 C CA -0.168 58.902 59.018 0.087 0.000 1.758 767 C CB -0.720 27.071 27.740 0.084 0.000 2.501 767 C HN 0.533 nan 8.230 nan 0.000 0.588 768 V N 3.231 123.140 119.914 -0.008 0.000 3.621 768 V HA 0.371 4.505 4.120 0.024 0.000 0.263 768 V C 0.672 176.771 176.094 0.009 0.000 1.272 768 V CA 0.759 63.087 62.300 0.046 0.000 1.080 768 V CB -0.349 31.499 31.823 0.042 0.000 0.816 768 V HN 0.862 nan 8.190 nan 0.000 0.451 769 T N 0.621 115.143 114.554 -0.053 0.000 2.942 769 T HA 0.628 4.992 4.350 0.024 0.000 0.327 769 T C -1.395 173.249 174.700 -0.092 0.000 1.360 769 T CA -0.530 61.541 62.100 -0.049 0.000 1.055 769 T CB 2.185 71.034 68.868 -0.033 0.000 1.261 769 T HN 0.724 nan 8.240 nan 0.000 0.485 770 R N 2.972 123.435 120.500 -0.060 0.000 2.561 770 R HA 0.408 4.762 4.340 0.024 0.000 0.266 770 R C -1.132 175.151 176.300 -0.028 0.000 1.091 770 R CA -0.313 55.750 56.100 -0.062 0.000 0.927 770 R CB 0.969 31.231 30.300 -0.063 0.000 1.240 770 R HN 0.744 nan 8.270 nan 0.000 0.449 771 D N 2.941 123.329 120.400 -0.021 0.000 2.737 771 D HA -0.198 4.456 4.640 0.024 0.000 0.233 771 D C 0.672 176.969 176.300 -0.006 0.000 1.155 771 D CA 2.171 56.166 54.000 -0.008 0.000 0.667 771 D CB -1.038 39.761 40.800 -0.002 0.000 1.060 771 D HN 1.088 nan 8.370 nan 0.000 0.427 772 G N -1.633 107.162 108.800 -0.008 0.000 2.143 772 G HA2 -0.028 3.946 3.960 0.024 0.000 0.249 772 G HA3 -0.028 3.946 3.960 0.024 0.000 0.249 772 G C 0.258 175.157 174.900 -0.003 0.000 0.981 772 G CA 0.523 45.620 45.100 -0.004 0.000 0.665 772 G HN 1.286 nan 8.290 nan 0.000 0.528 773 A N -0.061 122.756 122.820 -0.006 0.000 2.343 773 A HA 0.794 5.128 4.320 0.024 0.000 0.308 773 A C 0.047 177.630 177.584 -0.001 0.000 1.092 773 A CA -0.652 51.384 52.037 -0.002 0.000 0.751 773 A CB 1.035 20.035 19.000 -0.000 0.000 1.203 773 A HN 0.644 nan 8.150 nan 0.000 0.452 774 I N 3.582 124.156 120.570 0.007 0.000 2.396 774 I HA 0.118 4.302 4.170 0.024 0.000 0.289 774 I C 1.433 177.565 176.117 0.025 0.000 1.056 774 I CA -0.126 61.184 61.300 0.017 0.000 1.365 774 I CB 1.544 39.558 38.000 0.024 0.000 1.407 774 I HN 0.634 nan 8.210 nan 0.000 0.509 775 V N 2.921 122.853 119.914 0.030 0.000 3.307 775 V HA 0.067 4.202 4.120 0.024 0.000 0.253 775 V C 1.120 177.232 176.094 0.030 0.000 1.149 775 V CA 0.431 62.744 62.300 0.023 0.000 1.112 775 V CB -0.448 31.382 31.823 0.011 0.000 0.777 775 V HN 0.717 nan 8.190 nan 0.000 0.464 776 H N 3.680 122.748 119.070 -0.004 0.000 2.767 776 H HA 0.278 4.848 4.556 0.024 0.000 0.316 776 H C -1.496 173.833 175.328 0.001 0.000 1.059 776 H CA -1.473 54.575 56.048 0.000 0.000 1.461 776 H CB 2.011 31.772 29.762 -0.002 0.000 1.475 776 H HN 0.219 nan 8.280 nan 0.000 0.531 777 P HA -0.112 nan 4.420 nan 0.000 0.221 777 P C 0.716 178.107 177.300 0.153 0.000 1.145 777 P CA 1.182 64.312 63.100 0.050 0.000 0.795 777 P CB 0.230 31.905 31.700 -0.041 0.000 0.775 778 A N -0.862 122.167 122.820 0.349 0.000 2.275 778 A HA 0.221 4.555 4.320 0.024 0.000 0.212 778 A C 1.709 179.343 177.584 0.083 0.000 1.201 778 A CA 0.081 52.227 52.037 0.182 0.000 0.843 778 A CB -0.685 18.416 19.000 0.169 0.000 0.873 778 A HN 0.168 nan 8.150 nan 0.000 0.492 779 L N -0.018 121.262 121.223 0.094 0.000 3.066 779 L HA 0.115 4.469 4.340 0.024 0.000 0.265 779 L C 1.633 178.521 176.870 0.031 0.000 1.232 779 L CA 0.637 55.492 54.840 0.026 0.000 1.031 779 L CB 0.200 42.252 42.059 -0.010 0.000 1.379 779 L HN 0.422 nan 8.230 nan 0.000 0.563 780 T N -3.589 110.989 114.554 0.039 0.000 3.107 780 T HA 0.442 4.806 4.350 0.024 0.000 0.249 780 T C 0.791 175.502 174.700 0.018 0.000 1.096 780 T CA 0.353 62.469 62.100 0.027 0.000 1.012 780 T CB 0.674 69.560 68.868 0.029 0.000 0.977 780 T HN 0.334 nan 8.240 nan 0.000 0.527 781 G N 0.104 108.914 108.800 0.016 0.000 2.340 781 G HA2 0.392 4.366 3.960 0.024 0.000 0.299 781 G HA3 0.392 4.366 3.960 0.024 0.000 0.299 781 G C -2.009 172.896 174.900 0.009 0.000 1.291 781 G CA -1.008 44.099 45.100 0.011 0.000 0.841 781 G HN 0.332 nan 8.290 nan 0.000 0.500 782 Q N 0.118 119.922 119.800 0.007 0.000 2.296 782 Q HA 0.511 4.865 4.340 0.024 0.000 0.262 782 Q C 0.697 176.702 176.000 0.008 0.000 0.981 782 Q CA 0.101 55.908 55.803 0.006 0.000 0.905 782 Q CB 0.609 29.350 28.738 0.004 0.000 1.186 782 Q HN 0.830 nan 8.270 nan 0.000 0.399 783 G N 0.000 108.805 108.800 0.008 0.000 5.446 783 G HA2 0.000 3.974 3.960 0.024 0.000 0.244 783 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 783 G CA 0.000 45.106 45.100 0.010 0.000 0.502 783 G HN 0.000 nan 8.290 nan 0.000 0.925