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 1l7e_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 VXXXXXXXXX XXXXXXXXXX XXXRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPAXL 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 0.000 176.306 176.300 0.010 0.000 1.140 401 M CA 0.000 55.225 55.300 -0.124 0.000 0.988 401 M CB 0.000 32.437 32.600 -0.272 0.000 1.302 402 K N 3.551 123.996 120.400 0.076 0.000 2.130 402 K HA 0.722 5.059 4.320 0.029 0.000 0.268 402 K C -1.222 175.459 176.600 0.135 0.000 0.983 402 K CA -0.599 55.752 56.287 0.107 0.000 0.893 402 K CB 2.164 34.690 32.500 0.043 0.000 1.066 402 K HN 0.644 nan 8.250 nan 0.000 0.450 403 I N 1.574 122.174 120.570 0.050 0.000 2.447 403 I HA 0.430 4.617 4.170 0.029 0.000 0.287 403 I C -1.381 174.628 176.117 -0.181 0.000 1.023 403 I CA -0.435 60.763 61.300 -0.170 0.000 1.083 403 I CB 1.383 39.040 38.000 -0.573 0.000 1.245 403 I HN 0.743 nan 8.210 nan 0.000 0.434 404 A N 7.407 130.142 122.820 -0.141 0.000 2.355 404 A HA 0.873 5.211 4.320 0.029 0.000 0.324 404 A C -1.217 176.342 177.584 -0.042 0.000 1.117 404 A CA -0.481 51.512 52.037 -0.074 0.000 0.785 404 A CB 1.169 20.157 19.000 -0.021 0.000 1.254 404 A HN 0.589 nan 8.150 nan 0.000 0.453 405 I N 3.209 123.778 120.570 -0.002 0.000 2.468 405 I HA 0.403 4.590 4.170 0.029 0.000 0.284 405 I C -2.318 173.824 176.117 0.042 0.000 1.038 405 I CA -1.488 59.849 61.300 0.060 0.000 1.083 405 I CB 2.251 40.305 38.000 0.090 0.000 1.223 405 I HN 0.463 nan 8.210 nan 0.000 0.443 406 P HA 0.267 nan 4.420 nan 0.000 0.281 406 P C -1.010 176.299 177.300 0.016 0.000 1.281 406 P CA -0.887 62.228 63.100 0.025 0.000 0.811 406 P CB 1.349 33.065 31.700 0.026 0.000 1.154 407 K N 0.863 121.265 120.400 0.004 0.000 2.249 407 K HA 0.100 4.437 4.320 0.029 0.000 0.280 407 K C 0.109 176.700 176.600 -0.015 0.000 1.033 407 K CA -0.319 55.963 56.287 -0.007 0.000 0.946 407 K CB 0.335 32.830 32.500 -0.009 0.000 1.005 407 K HN 0.298 nan 8.250 nan 0.000 0.469 408 E N 3.767 123.948 120.200 -0.031 0.000 2.328 408 E HA -0.065 4.303 4.350 0.029 0.000 0.265 408 E C 0.472 177.052 176.600 -0.034 0.000 1.057 408 E CA 0.346 56.721 56.400 -0.042 0.000 0.916 408 E CB 1.059 30.716 29.700 -0.072 0.000 0.993 408 E HN 0.580 nan 8.360 nan 0.000 0.446 409 R N 3.174 123.658 120.500 -0.026 0.000 2.173 409 R HA 0.034 4.392 4.340 0.029 0.000 0.208 409 R C 0.287 176.572 176.300 -0.025 0.000 1.035 409 R CA 0.124 56.212 56.100 -0.021 0.000 1.004 409 R CB 0.395 30.688 30.300 -0.013 0.000 0.917 409 R HN 0.321 nan 8.270 nan 0.000 0.462 410 R N 2.790 123.271 120.500 -0.030 0.000 2.458 410 R HA 0.060 4.417 4.340 0.029 0.000 0.303 410 R C -2.157 174.122 176.300 -0.035 0.000 1.013 410 R CA -1.336 54.744 56.100 -0.032 0.000 1.026 410 R CB 0.230 30.506 30.300 -0.040 0.000 0.948 410 R HN 0.193 nan 8.270 nan 0.000 0.417 411 P HA -0.145 nan 4.420 nan 0.000 0.261 411 P C 0.704 177.984 177.300 -0.034 0.000 1.173 411 P CA 0.986 64.070 63.100 -0.028 0.000 0.760 411 P CB 0.716 32.403 31.700 -0.021 0.000 0.783 412 G N 1.948 110.726 108.800 -0.036 0.000 2.268 412 G HA2 -0.252 3.725 3.960 0.029 0.000 0.240 412 G HA3 -0.252 3.725 3.960 0.029 0.000 0.240 412 G C 0.181 175.049 174.900 -0.054 0.000 1.010 412 G CA 0.257 45.331 45.100 -0.042 0.000 0.618 412 G HN 0.690 nan 8.290 nan 0.000 0.516 413 E N 1.732 121.896 120.200 -0.059 0.000 2.180 413 E HA 0.500 4.867 4.350 0.029 0.000 0.283 413 E C 0.353 176.909 176.600 -0.073 0.000 1.061 413 E CA -0.110 56.244 56.400 -0.076 0.000 0.861 413 E CB 0.428 30.076 29.700 -0.086 0.000 1.056 413 E HN 0.251 nan 8.360 nan 0.000 0.407 414 D N 4.085 124.438 120.400 -0.077 0.000 2.469 414 D HA 0.092 4.750 4.640 0.029 0.000 0.213 414 D C 0.027 176.281 176.300 -0.077 0.000 1.135 414 D CA -0.085 53.874 54.000 -0.068 0.000 0.834 414 D CB 0.417 41.182 40.800 -0.059 0.000 1.009 414 D HN 0.318 nan 8.370 nan 0.000 0.507 415 R N 0.421 120.856 120.500 -0.107 0.000 2.583 415 R HA 0.527 4.884 4.340 0.029 0.000 0.268 415 R C -0.341 175.874 176.300 -0.142 0.000 1.101 415 R CA -0.369 55.652 56.100 -0.131 0.000 1.180 415 R CB 1.800 31.980 30.300 -0.200 0.000 1.128 415 R HN -0.156 nan 8.270 nan 0.000 0.568 416 V N 0.084 119.920 119.914 -0.131 0.000 2.888 416 V HA 0.475 4.613 4.120 0.029 0.000 0.309 416 V C -0.849 175.200 176.094 -0.074 0.000 1.114 416 V CA -0.524 61.722 62.300 -0.091 0.000 0.940 416 V CB 2.058 33.864 31.823 -0.027 0.000 1.021 416 V HN 0.886 nan 8.190 nan 0.000 0.426 417 A N 6.150 128.958 122.820 -0.020 0.000 3.033 417 A HA 0.665 5.002 4.320 0.029 0.000 0.250 417 A C -0.259 177.495 177.584 0.284 0.000 1.633 417 A CA 0.251 52.373 52.037 0.141 0.000 1.290 417 A CB -1.001 18.132 19.000 0.223 0.000 1.048 417 A HN 1.072 nan 8.150 nan 0.000 0.648 418 I N -0.958 119.729 120.570 0.195 0.000 2.836 418 I HA 0.479 4.667 4.170 0.029 0.000 0.298 418 I C -0.819 175.372 176.117 0.124 0.000 1.600 418 I CA 0.324 61.750 61.300 0.210 0.000 0.972 418 I CB 2.091 40.193 38.000 0.169 0.000 1.385 418 I HN 0.280 nan 8.210 nan 0.000 0.520 419 S N 5.215 120.984 115.700 0.115 0.000 2.550 419 S HA 0.663 5.151 4.470 0.029 0.000 0.270 419 S C -2.652 171.985 174.600 0.062 0.000 1.145 419 S CA -0.894 57.350 58.200 0.073 0.000 0.852 419 S CB 2.254 65.494 63.200 0.067 0.000 1.119 419 S HN 0.465 nan 8.310 nan 0.000 0.465 420 P HA -0.180 nan 4.420 nan 0.000 0.216 420 P C 1.237 178.560 177.300 0.038 0.000 1.150 420 P CA 1.441 64.562 63.100 0.034 0.000 0.843 420 P CB 0.090 31.805 31.700 0.024 0.000 0.787 421 E N -0.070 120.153 120.200 0.039 0.000 2.110 421 E HA -0.111 4.256 4.350 0.029 0.000 0.193 421 E C 1.874 178.506 176.600 0.054 0.000 0.988 421 E CA 1.019 57.443 56.400 0.040 0.000 0.804 421 E CB -0.137 29.583 29.700 0.035 0.000 0.745 421 E HN 0.002 nan 8.360 nan 0.000 0.458 422 V N 0.402 120.361 119.914 0.075 0.000 2.453 422 V HA -0.179 3.959 4.120 0.029 0.000 0.247 422 V C 2.393 178.534 176.094 0.079 0.000 1.048 422 V CA 0.975 63.339 62.300 0.106 0.000 1.049 422 V CB 0.025 31.956 31.823 0.181 0.000 0.672 422 V HN 0.173 nan 8.190 nan 0.000 0.457 423 V N 0.028 119.977 119.914 0.057 0.000 2.332 423 V HA -0.309 3.829 4.120 0.029 0.000 0.248 423 V C 2.473 178.583 176.094 0.026 0.000 1.055 423 V CA 2.070 64.385 62.300 0.024 0.000 1.038 423 V CB -0.709 31.127 31.823 0.021 0.000 0.651 423 V HN 0.538 nan 8.190 nan 0.000 0.450 424 K N -0.209 120.212 120.400 0.034 0.000 2.057 424 K HA -0.170 4.168 4.320 0.029 0.000 0.207 424 K C 2.270 178.895 176.600 0.043 0.000 1.049 424 K CA 1.320 57.628 56.287 0.034 0.000 0.931 424 K CB -0.190 32.328 32.500 0.030 0.000 0.714 424 K HN 0.423 nan 8.250 nan 0.000 0.440 425 K N 0.725 121.155 120.400 0.050 0.000 2.103 425 K HA -0.041 4.296 4.320 0.029 0.000 0.204 425 K C 2.170 178.816 176.600 0.077 0.000 1.052 425 K CA 0.775 57.099 56.287 0.061 0.000 0.945 425 K CB -0.042 32.498 32.500 0.067 0.000 0.722 425 K HN 0.086 nan 8.250 nan 0.000 0.443 426 L N 0.624 121.879 121.223 0.053 0.000 2.017 426 L HA -0.193 4.164 4.340 0.029 0.000 0.208 426 L C 2.356 179.322 176.870 0.160 0.000 1.073 426 L CA 0.974 55.840 54.840 0.043 0.000 0.745 426 L CB -0.494 41.467 42.059 -0.163 0.000 0.894 426 L HN -0.047 nan 8.230 nan 0.000 0.432 427 V N 0.212 120.182 119.914 0.093 0.000 2.392 427 V HA -0.237 3.900 4.120 0.029 0.000 0.249 427 V C 2.577 178.721 176.094 0.082 0.000 1.059 427 V CA 1.965 64.319 62.300 0.090 0.000 1.051 427 V CB -1.268 30.584 31.823 0.050 0.000 0.658 427 V HN 0.607 nan 8.190 nan 0.000 0.455 428 G N -0.308 108.537 108.800 0.074 0.000 2.432 428 G HA2 -0.182 3.795 3.960 0.029 0.000 0.219 428 G HA3 -0.182 3.795 3.960 0.029 0.000 0.219 428 G C 1.466 176.405 174.900 0.066 0.000 1.135 428 G CA 0.654 45.788 45.100 0.058 0.000 0.767 428 G HN 0.520 nan 8.290 nan 0.000 0.550 429 L N -0.208 121.086 121.223 0.119 0.000 2.492 429 L HA 0.266 4.623 4.340 0.029 0.000 0.223 429 L C 2.083 178.970 176.870 0.029 0.000 1.132 429 L CA 0.626 55.539 54.840 0.121 0.000 0.850 429 L CB 0.109 42.328 42.059 0.267 0.000 0.966 429 L HN 0.399 nan 8.230 nan 0.000 0.454 430 G N -1.105 107.715 108.800 0.033 0.000 2.192 430 G HA2 -0.220 3.758 3.960 0.029 0.000 0.193 430 G HA3 -0.220 3.758 3.960 0.029 0.000 0.193 430 G C 0.097 174.927 174.900 -0.118 0.000 0.999 430 G CA -0.696 44.358 45.100 -0.075 0.000 0.659 430 G HN 0.089 nan 8.290 nan 0.000 0.503 431 F N 1.624 121.549 119.950 -0.041 0.000 2.403 431 F HA 0.548 5.093 4.527 0.029 0.000 0.320 431 F C 1.042 176.808 175.800 -0.055 0.000 1.176 431 F CA -0.103 57.860 58.000 -0.060 0.000 1.206 431 F CB 0.664 39.604 39.000 -0.099 0.000 1.235 431 F HN 0.005 nan 8.300 nan 0.000 0.565 432 E N 1.069 121.372 120.200 0.170 0.000 2.145 432 E HA 0.403 4.770 4.350 0.029 0.000 0.270 432 E C -1.306 175.329 176.600 0.059 0.000 0.906 432 E CA -0.666 55.779 56.400 0.075 0.000 0.761 432 E CB 2.056 31.780 29.700 0.040 0.000 1.116 432 E HN 0.195 nan 8.360 nan 0.000 0.408 433 V N 4.711 124.633 119.914 0.014 0.000 2.370 433 V HA 0.281 4.419 4.120 0.029 0.000 0.279 433 V C -0.255 175.820 176.094 -0.031 0.000 1.029 433 V CA -0.607 61.665 62.300 -0.046 0.000 0.870 433 V CB 0.699 32.480 31.823 -0.070 0.000 0.984 433 V HN 0.540 nan 8.190 nan 0.000 0.451 434 I N 5.617 126.163 120.570 -0.040 0.000 2.406 434 I HA 0.524 4.712 4.170 0.029 0.000 0.290 434 I C -0.211 175.894 176.117 -0.020 0.000 0.999 434 I CA -0.188 61.099 61.300 -0.021 0.000 1.124 434 I CB 2.016 40.009 38.000 -0.012 0.000 1.289 434 I HN 0.310 nan 8.210 nan 0.000 0.441 435 V N 5.253 125.162 119.914 -0.008 0.000 2.540 435 V HA 0.382 4.520 4.120 0.029 0.000 0.302 435 V C 0.085 176.181 176.094 0.004 0.000 1.035 435 V CA -1.020 61.280 62.300 0.001 0.000 0.873 435 V CB 1.788 33.615 31.823 0.007 0.000 0.992 435 V HN 0.711 nan 8.190 nan 0.000 0.428 436 E N 3.645 123.849 120.200 0.006 0.000 2.376 436 E HA 0.124 4.491 4.350 0.029 0.000 0.266 436 E C 0.213 176.815 176.600 0.003 0.000 1.009 436 E CA -0.422 55.980 56.400 0.005 0.000 0.902 436 E CB 0.689 30.392 29.700 0.005 0.000 0.972 436 E HN 0.782 nan 8.360 nan 0.000 0.439 437 Q N 3.035 122.836 119.800 0.001 0.000 2.315 437 Q HA 0.117 4.474 4.340 0.029 0.000 0.289 437 Q C 0.787 176.786 176.000 -0.001 0.000 1.044 437 Q CA 0.349 56.153 55.803 0.000 0.000 0.920 437 Q CB 0.610 29.348 28.738 -0.000 0.000 1.214 437 Q HN 0.835 nan 8.270 nan 0.000 0.392 438 G N 1.897 110.696 108.800 -0.002 0.000 2.205 438 G HA2 -0.406 3.571 3.960 0.029 0.000 0.261 438 G HA3 -0.406 3.571 3.960 0.029 0.000 0.261 438 G C 0.884 175.780 174.900 -0.007 0.000 0.980 438 G CA 0.426 45.523 45.100 -0.005 0.000 0.632 438 G HN 1.155 nan 8.290 nan 0.000 0.533 439 A N 0.234 123.052 122.820 -0.004 0.000 1.892 439 A HA 0.250 4.587 4.320 0.029 0.000 0.218 439 A C 2.624 180.202 177.584 -0.009 0.000 1.188 439 A CA 2.457 54.491 52.037 -0.005 0.000 0.631 439 A CB -0.815 18.188 19.000 0.004 0.000 0.822 439 A HN 1.691 nan 8.150 nan 0.000 0.447 440 G N -1.547 107.250 108.800 -0.004 0.000 3.088 440 G HA2 0.258 4.236 3.960 0.029 0.000 0.217 440 G HA3 0.258 4.236 3.960 0.029 0.000 0.217 440 G C 1.162 176.056 174.900 -0.010 0.000 1.159 440 G CA 0.686 45.782 45.100 -0.006 0.000 0.760 440 G HN 0.255 nan 8.290 nan 0.000 0.550 441 V N 1.709 121.616 119.914 -0.011 0.000 2.324 441 V HA -0.165 3.972 4.120 0.029 0.000 0.250 441 V C 3.073 179.156 176.094 -0.018 0.000 1.060 441 V CA 2.239 64.532 62.300 -0.013 0.000 1.042 441 V CB -0.829 30.987 31.823 -0.012 0.000 0.650 441 V HN 0.405 nan 8.190 nan 0.000 0.450 442 G N -0.705 108.080 108.800 -0.024 0.000 2.448 442 G HA2 -0.097 3.881 3.960 0.029 0.000 0.219 442 G HA3 -0.097 3.881 3.960 0.029 0.000 0.219 442 G C 1.268 176.149 174.900 -0.031 0.000 1.127 442 G CA 0.827 45.909 45.100 -0.031 0.000 0.766 442 G HN 0.683 nan 8.290 nan 0.000 0.552 443 A N -0.401 122.403 122.820 -0.027 0.000 2.460 443 A HA 0.553 4.890 4.320 0.029 0.000 0.258 443 A C 1.384 178.959 177.584 -0.015 0.000 1.300 443 A CA 0.900 52.923 52.037 -0.023 0.000 0.913 443 A CB -0.052 18.934 19.000 -0.023 0.000 1.031 443 A HN 0.659 nan 8.150 nan 0.000 0.512 444 S N -1.193 114.498 115.700 -0.014 0.000 3.561 444 S HA -0.158 4.330 4.470 0.029 0.000 0.318 444 S C -0.002 174.595 174.600 -0.005 0.000 1.181 444 S CA 1.107 59.301 58.200 -0.010 0.000 0.916 444 S CB -2.114 61.079 63.200 -0.010 0.000 0.966 444 S HN 0.618 nan 8.310 nan 0.000 0.550 445 I N 2.540 123.108 120.570 -0.003 0.000 2.359 445 I HA 0.253 4.440 4.170 0.029 0.000 0.284 445 I C 0.937 177.055 176.117 0.002 0.000 1.018 445 I CA -0.330 60.971 61.300 0.002 0.000 1.173 445 I CB 1.357 39.362 38.000 0.007 0.000 1.326 445 I HN 0.287 nan 8.210 nan 0.000 0.462 446 T N 0.060 114.616 114.554 0.002 0.000 2.868 446 T HA 0.148 4.516 4.350 0.029 0.000 0.292 446 T C 0.814 175.516 174.700 0.003 0.000 1.028 446 T CA -0.624 61.477 62.100 0.001 0.000 1.059 446 T CB 1.372 70.241 68.868 0.001 0.000 0.991 446 T HN 0.405 nan 8.240 nan 0.000 0.531 447 D N 0.611 121.012 120.400 0.002 0.000 2.178 447 D HA -0.075 4.582 4.640 0.029 0.000 0.201 447 D C 1.541 177.844 176.300 0.004 0.000 0.980 447 D CA 1.061 55.063 54.000 0.003 0.000 0.842 447 D CB -0.140 40.661 40.800 0.002 0.000 0.948 447 D HN 0.620 nan 8.370 nan 0.000 0.472 448 D N 0.280 120.682 120.400 0.004 0.000 2.183 448 D HA -0.027 4.630 4.640 0.029 0.000 0.203 448 D C 2.005 178.309 176.300 0.006 0.000 0.969 448 D CA 0.838 54.840 54.000 0.004 0.000 0.842 448 D CB -0.179 40.623 40.800 0.003 0.000 0.957 448 D HN 0.141 nan 8.370 nan 0.000 0.484 449 A N 0.849 123.673 122.820 0.006 0.000 1.898 449 A HA -0.088 4.249 4.320 0.029 0.000 0.216 449 A C 2.346 179.936 177.584 0.011 0.000 1.181 449 A CA 0.808 52.850 52.037 0.008 0.000 0.620 449 A CB -0.683 18.322 19.000 0.008 0.000 0.819 449 A HN 0.174 nan 8.150 nan 0.000 0.442 450 L N -0.171 121.059 121.223 0.011 0.000 2.072 450 L HA -0.128 4.229 4.340 0.029 0.000 0.205 450 L C 2.957 179.833 176.870 0.010 0.000 1.079 450 L CA 1.737 56.584 54.840 0.013 0.000 0.752 450 L CB -0.847 41.220 42.059 0.013 0.000 0.906 450 L HN 0.630 nan 8.230 nan 0.000 0.436 451 T N -2.835 111.724 114.554 0.008 0.000 2.951 451 T HA -0.017 4.350 4.350 0.029 0.000 0.268 451 T C 1.876 176.580 174.700 0.008 0.000 1.073 451 T CA 0.771 62.875 62.100 0.007 0.000 1.134 451 T CB -0.183 68.688 68.868 0.005 0.000 0.884 451 T HN 0.272 nan 8.240 nan 0.000 0.479 452 A N 1.361 124.186 122.820 0.008 0.000 2.014 452 A HA 0.540 4.878 4.320 0.029 0.000 0.218 452 A C 2.585 180.176 177.584 0.010 0.000 1.163 452 A CA 1.218 53.260 52.037 0.008 0.000 0.652 452 A CB -0.967 18.038 19.000 0.008 0.000 0.808 452 A HN 0.729 nan 8.150 nan 0.000 0.449 453 A N -2.074 120.754 122.820 0.012 0.000 2.178 453 A HA 0.431 4.768 4.320 0.029 0.000 0.211 453 A C 1.617 179.210 177.584 0.016 0.000 1.157 453 A CA 1.289 53.335 52.037 0.015 0.000 0.780 453 A CB -0.437 18.574 19.000 0.019 0.000 0.828 453 A HN 1.699 nan 8.150 nan 0.000 0.476 454 G N -2.637 106.171 108.800 0.013 0.000 2.183 454 G HA2 0.251 4.228 3.960 0.029 0.000 0.168 454 G HA3 0.251 4.228 3.960 0.029 0.000 0.168 454 G C 0.253 175.159 174.900 0.011 0.000 1.008 454 G CA 0.026 45.134 45.100 0.013 0.000 0.677 454 G HN 1.340 nan 8.290 nan 0.000 0.498 455 A N 0.366 123.190 122.820 0.007 0.000 2.293 455 A HA 0.892 5.230 4.320 0.029 0.000 0.302 455 A C 0.617 178.203 177.584 0.003 0.000 1.119 455 A CA 0.635 52.673 52.037 0.003 0.000 0.823 455 A CB 0.750 19.751 19.000 0.001 0.000 1.097 455 A HN 1.612 nan 8.150 nan 0.000 0.491 456 T N -0.142 114.413 114.554 0.001 0.000 2.824 456 T HA 0.615 4.983 4.350 0.029 0.000 0.280 456 T C -0.287 174.413 174.700 0.000 0.000 0.995 456 T CA -0.619 61.482 62.100 0.002 0.000 1.009 456 T CB 0.623 69.492 68.868 0.002 0.000 0.955 456 T HN 0.332 nan 8.240 nan 0.000 0.452 457 I N 2.766 123.337 120.570 0.001 0.000 2.342 457 I HA 0.536 4.723 4.170 0.029 0.000 0.291 457 I C 0.639 176.757 176.117 0.001 0.000 1.010 457 I CA -0.730 60.571 61.300 0.001 0.000 1.308 457 I CB 0.588 38.589 38.000 0.002 0.000 1.400 457 I HN 0.973 nan 8.210 nan 0.000 0.488 458 A N 5.358 128.178 122.820 0.001 0.000 2.340 458 A HA 0.689 5.026 4.320 0.029 0.000 0.331 458 A C 0.088 177.673 177.584 0.002 0.000 1.140 458 A CA -0.519 51.519 52.037 0.002 0.000 0.801 458 A CB 0.991 19.992 19.000 0.002 0.000 1.234 458 A HN 0.745 nan 8.150 nan 0.000 0.469 459 S N 1.405 117.106 115.700 0.002 0.000 2.537 459 S HA 0.634 5.122 4.470 0.029 0.000 0.275 459 S C 0.230 174.831 174.600 0.002 0.000 1.272 459 S CA 0.327 58.527 58.200 0.001 0.000 1.050 459 S CB 0.430 63.631 63.200 0.001 0.000 0.961 459 S HN 2.674 nan 8.310 nan 0.000 0.496 460 T N -0.954 113.601 114.554 0.001 0.000 0.541 460 T HA -0.134 4.233 4.350 0.029 0.000 0.774 460 T C 0.895 175.597 174.700 0.004 0.000 0.992 460 T CA 0.001 62.102 62.100 0.002 0.000 4.077 460 T CB -1.369 67.500 68.868 0.002 0.000 2.303 460 T HN 2.031 nan 8.240 nan 0.000 0.398 461 A N 3.118 125.941 122.820 0.005 0.000 1.968 461 A HA 0.436 4.773 4.320 0.029 0.000 0.217 461 A C 2.794 180.383 177.584 0.009 0.000 1.169 461 A CA 1.980 54.021 52.037 0.008 0.000 0.638 461 A CB -1.255 17.750 19.000 0.009 0.000 0.812 461 A HN 2.169 nan 8.150 nan 0.000 0.446 462 A N -0.940 121.884 122.820 0.007 0.000 1.883 462 A HA -0.216 4.121 4.320 0.029 0.000 0.217 462 A C 2.162 179.751 177.584 0.008 0.000 1.186 462 A CA 1.727 53.769 52.037 0.008 0.000 0.624 462 A CB -0.503 18.501 19.000 0.006 0.000 0.822 462 A HN 0.469 nan 8.150 nan 0.000 0.444 463 Q N -0.619 119.185 119.800 0.006 0.000 2.050 463 Q HA -0.160 4.198 4.340 0.029 0.000 0.202 463 Q C 2.512 178.516 176.000 0.006 0.000 0.980 463 Q CA 1.792 57.598 55.803 0.005 0.000 0.840 463 Q CB -0.774 27.966 28.738 0.004 0.000 0.898 463 Q HN 0.645 nan 8.270 nan 0.000 0.424 464 A N 0.618 123.441 122.820 0.006 0.000 1.908 464 A HA -0.145 4.192 4.320 0.029 0.000 0.218 464 A C 2.139 179.728 177.584 0.007 0.000 1.181 464 A CA 1.307 53.347 52.037 0.005 0.000 0.627 464 A CB -0.617 18.387 19.000 0.006 0.000 0.818 464 A HN 0.347 nan 8.150 nan 0.000 0.445 465 L N 0.383 121.613 121.223 0.011 0.000 2.446 465 L HA -0.065 4.293 4.340 0.029 0.000 0.219 465 L C 2.784 179.663 176.870 0.015 0.000 1.116 465 L CA 0.809 55.658 54.840 0.015 0.000 0.844 465 L CB -0.432 41.639 42.059 0.021 0.000 0.970 465 L HN 0.598 nan 8.230 nan 0.000 0.457 466 S N 0.606 116.313 115.700 0.012 0.000 2.378 466 S HA -0.337 4.150 4.470 0.029 0.000 0.229 466 S C 1.584 176.191 174.600 0.012 0.000 1.052 466 S CA 1.570 59.777 58.200 0.011 0.000 1.084 466 S CB -0.363 62.842 63.200 0.008 0.000 0.950 466 S HN 0.595 nan 8.310 nan 0.000 0.440 467 Q N 0.786 120.593 119.800 0.012 0.000 2.155 467 Q HA 0.555 4.912 4.340 0.029 0.000 0.220 467 Q C -0.173 175.837 176.000 0.018 0.000 0.819 467 Q CA -0.051 55.760 55.803 0.013 0.000 1.032 467 Q CB 1.036 29.780 28.738 0.010 0.000 1.151 467 Q HN 0.678 nan 8.270 nan 0.000 0.487 468 A N 0.878 123.710 122.820 0.019 0.000 2.409 468 A HA 0.091 4.429 4.320 0.029 0.000 0.262 468 A C 0.357 177.964 177.584 0.038 0.000 1.113 468 A CA -0.221 51.831 52.037 0.024 0.000 0.790 468 A CB 0.339 19.346 19.000 0.011 0.000 1.046 468 A HN 0.159 nan 8.150 nan 0.000 0.496 469 D N 1.038 121.471 120.400 0.055 0.000 2.305 469 D HA 0.075 4.732 4.640 0.029 0.000 0.206 469 D C 0.053 176.410 176.300 0.096 0.000 0.974 469 D CA 1.161 55.204 54.000 0.072 0.000 0.871 469 D CB 0.335 41.181 40.800 0.077 0.000 0.947 469 D HN 0.259 nan 8.370 nan 0.000 0.516 470 V N 1.181 121.142 119.914 0.077 0.000 2.709 470 V HA 0.373 4.510 4.120 0.029 0.000 0.308 470 V C -0.239 175.841 176.094 -0.023 0.000 1.062 470 V CA -0.817 61.512 62.300 0.049 0.000 0.901 470 V CB 2.907 34.716 31.823 -0.022 0.000 1.003 470 V HN -0.273 nan 8.190 nan 0.000 0.425 471 V N 2.867 122.823 119.914 0.069 0.000 2.588 471 V HA 0.573 4.710 4.120 0.029 0.000 0.304 471 V C -1.412 174.870 176.094 0.313 0.000 1.042 471 V CA -0.571 61.790 62.300 0.101 0.000 0.877 471 V CB 2.289 34.178 31.823 0.109 0.000 0.996 471 V HN 0.834 nan 8.190 nan 0.000 0.425 472 W N 3.556 124.890 121.300 0.055 0.000 2.656 472 W HA 0.765 5.443 4.660 0.030 0.000 0.327 472 W C -0.079 176.485 176.519 0.075 0.000 1.041 472 W CA -1.347 56.047 57.345 0.082 0.000 1.229 472 W CB 1.739 31.244 29.460 0.074 0.000 1.397 472 W HN 0.408 nan 8.180 nan 0.000 0.479 473 K N 1.086 121.658 120.400 0.288 0.000 2.509 473 K HA 0.507 4.844 4.320 0.029 0.000 0.266 473 K C 0.175 176.820 176.600 0.075 0.000 0.987 473 K CA -0.794 55.577 56.287 0.140 0.000 0.868 473 K CB 2.920 35.479 32.500 0.099 0.000 1.421 473 K HN 0.053 nan 8.250 nan 0.000 0.444 474 V N 0.475 120.308 119.914 -0.135 0.000 2.326 474 V HA -0.043 4.094 4.120 0.029 0.000 0.238 474 V C 0.551 176.577 176.094 -0.112 0.000 1.038 474 V CA 1.080 63.116 62.300 -0.440 0.000 1.032 474 V CB -0.058 31.401 31.823 -0.606 0.000 0.675 474 V HN 0.595 nan 8.190 nan 0.000 0.467 475 Q N 0.343 120.089 119.800 -0.089 0.000 2.205 475 Q HA 0.389 4.747 4.340 0.029 0.000 0.249 475 Q C -0.014 176.000 176.000 0.024 0.000 0.948 475 Q CA -0.711 55.070 55.803 -0.037 0.000 0.895 475 Q CB 1.285 29.973 28.738 -0.084 0.000 1.249 475 Q HN 0.538 nan 8.270 nan 0.000 0.458 476 R N 1.186 121.715 120.500 0.049 0.000 2.698 476 R HA 0.176 4.533 4.340 0.029 0.000 0.266 476 R C -2.307 174.011 176.300 0.030 0.000 1.026 476 R CA -1.089 55.045 56.100 0.057 0.000 1.102 476 R CB -0.463 29.875 30.300 0.063 0.000 0.978 476 R HN 0.247 nan 8.270 nan 0.000 0.436 477 P HA -0.030 nan 4.420 nan 0.000 0.269 477 P C -0.485 176.824 177.300 0.015 0.000 1.215 477 P CA 0.117 63.231 63.100 0.024 0.000 0.780 477 P CB 0.678 32.396 31.700 0.030 0.000 0.898 478 M N 1.130 120.735 119.600 0.009 0.000 2.288 478 M HA 0.278 4.775 4.480 0.029 0.000 0.334 478 M C 1.062 177.366 176.300 0.007 0.000 1.150 478 M CA -0.130 55.173 55.300 0.005 0.000 1.118 478 M CB 1.020 33.620 32.600 0.001 0.000 1.501 478 M HN 0.379 nan 8.290 nan 0.000 0.462 479 T N -1.369 113.189 114.554 0.006 0.000 2.948 479 T HA 0.589 4.956 4.350 0.029 0.000 0.285 479 T C 0.972 175.675 174.700 0.004 0.000 1.019 479 T CA -0.554 61.549 62.100 0.006 0.000 1.013 479 T CB 1.464 70.336 68.868 0.006 0.000 1.117 479 T HN 0.678 nan 8.240 nan 0.000 0.533 480 A N 0.093 122.916 122.820 0.004 0.000 2.070 480 A HA -0.036 4.301 4.320 0.029 0.000 0.220 480 A C 2.005 179.590 177.584 0.002 0.000 1.159 480 A CA 1.421 53.459 52.037 0.003 0.000 0.656 480 A CB -1.040 17.962 19.000 0.003 0.000 0.800 480 A HN 0.876 nan 8.150 nan 0.000 0.453 481 E N 0.377 120.579 120.200 0.003 0.000 2.265 481 E HA -0.131 4.236 4.350 0.029 0.000 0.196 481 E C 1.284 177.885 176.600 0.001 0.000 0.996 481 E CA 1.406 57.807 56.400 0.002 0.000 0.832 481 E CB -0.100 29.602 29.700 0.003 0.000 0.756 481 E HN 0.834 nan 8.360 nan 0.000 0.491 482 E N -1.182 119.019 120.200 0.001 0.000 2.538 482 E HA 0.361 4.728 4.350 0.029 0.000 0.207 482 E C 0.906 177.506 176.600 -0.001 0.000 1.002 482 E CA 0.198 56.598 56.400 -0.001 0.000 0.952 482 E CB 1.057 30.756 29.700 -0.001 0.000 1.031 482 E HN 0.194 nan 8.360 nan 0.000 0.476 483 G N 1.776 110.575 108.800 -0.000 0.000 2.952 483 G HA2 -0.279 3.699 3.960 0.029 0.000 0.226 483 G HA3 -0.279 3.699 3.960 0.029 0.000 0.226 483 G C 0.180 175.080 174.900 0.000 0.000 1.462 483 G CA -0.254 44.846 45.100 -0.001 0.000 1.157 483 G HN 0.188 nan 8.290 nan 0.000 0.544 484 T N 1.724 116.277 114.554 -0.000 0.000 2.792 484 T HA 0.367 4.734 4.350 0.029 0.000 0.286 484 T C -0.165 174.536 174.700 0.003 0.000 0.970 484 T CA 1.095 63.196 62.100 0.001 0.000 1.187 484 T CB 0.198 69.066 68.868 -0.000 0.000 0.915 484 T HN 0.615 nan 8.240 nan 0.000 0.529 485 D N 4.297 124.699 120.400 0.004 0.000 2.422 485 D HA 0.170 4.828 4.640 0.029 0.000 0.227 485 D C 1.053 177.358 176.300 0.008 0.000 1.190 485 D CA -0.131 53.872 54.000 0.006 0.000 0.905 485 D CB 0.635 41.438 40.800 0.005 0.000 1.034 485 D HN 0.693 nan 8.370 nan 0.000 0.507 486 E N 1.734 121.940 120.200 0.009 0.000 2.216 486 E HA -0.068 4.300 4.350 0.029 0.000 0.192 486 E C 1.907 178.516 176.600 0.016 0.000 0.988 486 E CA 0.345 56.753 56.400 0.013 0.000 0.834 486 E CB 0.443 30.151 29.700 0.014 0.000 0.772 486 E HN 0.356 nan 8.360 nan 0.000 0.479 487 V N 1.439 121.362 119.914 0.015 0.000 2.407 487 V HA -0.254 3.884 4.120 0.029 0.000 0.248 487 V C 2.283 178.386 176.094 0.015 0.000 1.055 487 V CA 1.797 64.107 62.300 0.017 0.000 1.049 487 V CB -0.600 31.231 31.823 0.014 0.000 0.662 487 V HN 0.298 nan 8.190 nan 0.000 0.455 488 A N -0.523 122.304 122.820 0.012 0.000 2.178 488 A HA -0.042 4.296 4.320 0.029 0.000 0.218 488 A C 2.082 179.673 177.584 0.012 0.000 1.157 488 A CA 1.208 53.251 52.037 0.011 0.000 0.689 488 A CB -0.453 18.552 19.000 0.008 0.000 0.787 488 A HN 0.567 nan 8.150 nan 0.000 0.465 489 L N -0.688 120.544 121.223 0.014 0.000 2.375 489 L HA 0.180 4.537 4.340 0.029 0.000 0.215 489 L C 0.278 177.159 176.870 0.018 0.000 1.108 489 L CA -0.014 54.835 54.840 0.015 0.000 0.830 489 L CB -0.274 41.793 42.059 0.015 0.000 0.959 489 L HN 0.255 nan 8.230 nan 0.000 0.457 490 I N 1.339 121.922 120.570 0.022 0.000 2.471 490 I HA 0.003 4.191 4.170 0.029 0.000 0.286 490 I C 0.845 176.976 176.117 0.023 0.000 1.079 490 I CA -0.055 61.261 61.300 0.027 0.000 1.398 490 I CB 0.595 38.615 38.000 0.033 0.000 1.403 490 I HN 0.078 nan 8.210 nan 0.000 0.530 491 K N 6.868 127.283 120.400 0.025 0.000 2.527 491 K HA 0.006 4.343 4.320 0.029 0.000 0.278 491 K C -0.114 176.499 176.600 0.022 0.000 0.981 491 K CA -0.087 56.213 56.287 0.022 0.000 1.009 491 K CB 0.510 33.024 32.500 0.023 0.000 0.895 491 K HN 0.541 nan 8.250 nan 0.000 0.493 492 E N 1.388 121.599 120.200 0.017 0.000 2.384 492 E HA 0.036 4.404 4.350 0.029 0.000 0.266 492 E C 0.715 177.326 176.600 0.018 0.000 1.012 492 E CA 0.751 57.161 56.400 0.015 0.000 0.901 492 E CB 0.413 30.120 29.700 0.012 0.000 0.967 492 E HN 0.912 nan 8.360 nan 0.000 0.435 493 G N 1.841 110.652 108.800 0.017 0.000 2.162 493 G HA2 -0.316 3.661 3.960 0.029 0.000 0.260 493 G HA3 -0.316 3.661 3.960 0.029 0.000 0.260 493 G C 0.346 175.266 174.900 0.034 0.000 0.976 493 G CA 0.155 45.267 45.100 0.021 0.000 0.655 493 G HN 0.752 nan 8.290 nan 0.000 0.533 494 A N -0.907 121.936 122.820 0.038 0.000 2.272 494 A HA 0.781 5.119 4.320 0.029 0.000 0.275 494 A C 0.426 178.055 177.584 0.075 0.000 1.096 494 A CA 0.181 52.253 52.037 0.058 0.000 0.822 494 A CB 1.178 20.211 19.000 0.055 0.000 1.088 494 A HN 1.111 nan 8.150 nan 0.000 0.495 495 V N 1.211 121.196 119.914 0.119 0.000 2.370 495 V HA 0.400 4.538 4.120 0.029 0.000 0.279 495 V C -0.492 175.727 176.094 0.208 0.000 1.029 495 V CA -0.303 62.106 62.300 0.181 0.000 0.870 495 V CB 0.867 32.855 31.823 0.274 0.000 0.984 495 V HN 0.720 nan 8.190 nan 0.000 0.451 496 L N 6.894 128.233 121.223 0.192 0.000 2.322 496 L HA 0.745 5.102 4.340 0.029 0.000 0.281 496 L C -0.524 176.511 176.870 0.275 0.000 1.014 496 L CA -0.136 54.828 54.840 0.208 0.000 0.815 496 L CB 1.582 43.709 42.059 0.113 0.000 1.247 496 L HN 0.652 nan 8.230 nan 0.000 0.421 497 M N 6.521 126.319 119.600 0.330 0.000 2.197 497 M HA 0.664 5.161 4.480 0.029 0.000 0.301 497 M C -1.035 175.344 176.300 0.133 0.000 0.987 497 M CA -0.505 54.932 55.300 0.228 0.000 0.921 497 M CB 1.756 34.499 32.600 0.240 0.000 1.569 497 M HN 0.904 nan 8.290 nan 0.000 0.431 498 C N -0.738 118.603 119.300 0.068 0.000 3.165 498 C HA 0.372 4.850 4.460 0.029 0.000 0.345 498 C C -0.858 174.210 174.990 0.130 0.000 1.367 498 C CA -1.109 58.000 59.018 0.152 0.000 1.205 498 C CB 1.451 29.292 27.740 0.169 0.000 1.447 498 C HN 0.946 nan 8.230 nan 0.000 0.451 499 H N 1.250 120.411 119.070 0.152 0.000 3.017 499 H HA 0.363 4.936 4.556 0.028 0.000 0.276 499 H C 0.113 175.463 175.328 0.038 0.000 1.062 499 H CA 0.284 56.383 56.048 0.085 0.000 1.486 499 H CB 1.178 31.020 29.762 0.134 0.000 1.507 499 H HN 0.723 nan 8.280 nan 0.000 0.508 500 L N 4.917 126.213 121.223 0.122 0.000 2.628 500 L HA 0.174 4.531 4.340 0.029 0.000 0.229 500 L C 1.780 178.737 176.870 0.145 0.000 1.137 500 L CA 1.058 55.965 54.840 0.112 0.000 0.909 500 L CB -0.137 41.929 42.059 0.011 0.000 1.137 500 L HN 1.050 nan 8.230 nan 0.000 0.470 501 G N -0.373 108.610 108.800 0.305 0.000 2.623 501 G HA2 -0.485 3.493 3.960 0.029 0.000 0.241 501 G HA3 -0.485 3.493 3.960 0.029 0.000 0.241 501 G C 1.460 176.412 174.900 0.087 0.000 1.114 501 G CA 1.158 46.392 45.100 0.224 0.000 0.682 501 G HN 1.092 nan 8.290 nan 0.000 0.524 502 A N -0.778 122.062 122.820 0.034 0.000 1.353 502 A HA -0.380 3.958 4.320 0.029 0.000 0.335 502 A C 2.311 179.904 177.584 0.014 0.000 4.268 502 A CA 3.623 55.656 52.037 -0.006 0.000 1.094 502 A CB -1.472 17.490 19.000 -0.062 0.000 1.462 502 A HN 1.963 nan 8.150 nan 0.000 0.720 503 L N -0.473 120.761 121.223 0.019 0.000 1.989 503 L HA -0.105 4.252 4.340 0.029 0.000 0.211 503 L C 2.768 179.657 176.870 0.031 0.000 1.071 503 L CA 3.640 58.497 54.840 0.028 0.000 0.749 503 L CB -0.600 41.477 42.059 0.030 0.000 0.890 503 L HN 0.957 nan 8.230 nan 0.000 0.431 504 T N -3.723 110.853 114.554 0.036 0.000 3.086 504 T HA 0.090 4.457 4.350 0.029 0.000 0.250 504 T C 0.767 175.483 174.700 0.027 0.000 1.074 504 T CA -0.241 61.877 62.100 0.031 0.000 0.988 504 T CB -0.483 68.404 68.868 0.032 0.000 0.988 504 T HN 0.249 nan 8.240 nan 0.000 0.530 505 N N 1.383 120.100 118.700 0.028 0.000 2.518 505 N HA 0.296 5.054 4.740 0.029 0.000 0.254 505 N C 0.714 176.235 175.510 0.018 0.000 0.979 505 N CA -0.401 52.663 53.050 0.023 0.000 0.930 505 N CB 1.615 40.117 38.487 0.026 0.000 1.152 505 N HN 0.254 nan 8.380 nan 0.000 0.505 506 R N 3.947 124.456 120.500 0.015 0.000 2.057 506 R HA 0.057 4.414 4.340 0.029 0.000 0.229 506 R C -0.974 175.332 176.300 0.010 0.000 1.136 506 R CA 1.071 57.179 56.100 0.012 0.000 0.952 506 R CB -0.652 29.655 30.300 0.011 0.000 0.848 506 R HN 0.359 nan 8.270 nan 0.000 0.430 507 P HA -0.171 nan 4.420 nan 0.000 0.216 507 P C 1.488 178.793 177.300 0.008 0.000 1.153 507 P CA 1.020 64.125 63.100 0.008 0.000 0.858 507 P CB -0.068 31.637 31.700 0.007 0.000 0.789 508 V N -0.393 119.527 119.914 0.010 0.000 2.343 508 V HA -0.200 3.937 4.120 0.029 0.000 0.247 508 V C 2.110 178.208 176.094 0.007 0.000 1.051 508 V CA 1.928 64.234 62.300 0.011 0.000 1.036 508 V CB -0.918 30.915 31.823 0.016 0.000 0.654 508 V HN -0.095 nan 8.190 nan 0.000 0.451 509 V N 0.271 120.188 119.914 0.005 0.000 2.343 509 V HA -0.243 3.894 4.120 0.029 0.000 0.247 509 V C 2.470 178.564 176.094 0.000 0.000 1.051 509 V CA 2.434 64.734 62.300 -0.000 0.000 1.036 509 V CB -0.823 31.001 31.823 0.002 0.000 0.654 509 V HN 0.650 nan 8.190 nan 0.000 0.451 510 E N 0.540 120.742 120.200 0.003 0.000 2.077 510 E HA -0.214 4.154 4.350 0.029 0.000 0.193 510 E C 2.348 178.950 176.600 0.002 0.000 0.989 510 E CA 1.371 57.773 56.400 0.003 0.000 0.800 510 E CB -0.376 29.327 29.700 0.005 0.000 0.746 510 E HN 0.600 nan 8.360 nan 0.000 0.452 511 A N 1.264 124.086 122.820 0.004 0.000 1.902 511 A HA -0.165 4.172 4.320 0.029 0.000 0.217 511 A C 2.219 179.805 177.584 0.003 0.000 1.181 511 A CA 1.112 53.151 52.037 0.004 0.000 0.623 511 A CB -0.650 18.354 19.000 0.006 0.000 0.818 511 A HN 0.123 nan 8.150 nan 0.000 0.443 512 L N -0.929 120.294 121.223 0.001 0.000 2.046 512 L HA -0.158 4.199 4.340 0.029 0.000 0.208 512 L C 2.809 179.675 176.870 -0.007 0.000 1.077 512 L CA 1.749 56.587 54.840 -0.004 0.000 0.747 512 L CB -0.848 41.204 42.059 -0.011 0.000 0.896 512 L HN 0.334 nan 8.230 nan 0.000 0.432 513 T N -0.686 113.864 114.554 -0.007 0.000 2.746 513 T HA -0.246 4.121 4.350 0.029 0.000 0.267 513 T C 1.937 176.635 174.700 -0.002 0.000 1.039 513 T CA 1.349 63.445 62.100 -0.007 0.000 1.142 513 T CB -0.117 68.748 68.868 -0.004 0.000 0.866 513 T HN 0.217 nan 8.240 nan 0.000 0.444 514 K N 0.727 121.127 120.400 0.000 0.000 2.152 514 K HA -0.059 4.279 4.320 0.029 0.000 0.206 514 K C 1.897 178.498 176.600 0.003 0.000 1.048 514 K CA 1.089 57.377 56.287 0.002 0.000 0.933 514 K CB 0.040 32.542 32.500 0.003 0.000 0.721 514 K HN 0.220 nan 8.250 nan 0.000 0.447 515 R N 0.331 120.832 120.500 0.003 0.000 2.388 515 R HA 0.091 4.448 4.340 0.029 0.000 0.247 515 R C -0.310 175.992 176.300 0.004 0.000 0.931 515 R CA -0.050 56.053 56.100 0.005 0.000 1.082 515 R CB 0.499 30.803 30.300 0.007 0.000 1.135 515 R HN 0.029 nan 8.270 nan 0.000 0.525 516 K N 0.482 120.882 120.400 0.000 0.000 3.071 516 K HA -0.196 4.141 4.320 0.029 0.000 0.265 516 K C -0.324 176.274 176.600 -0.003 0.000 1.060 516 K CA 0.898 57.184 56.287 -0.001 0.000 0.767 516 K CB -2.164 30.338 32.500 0.003 0.000 1.241 516 K HN 0.363 nan 8.250 nan 0.000 0.486 517 I N 1.333 121.898 120.570 -0.007 0.000 2.395 517 I HA 0.043 4.230 4.170 0.029 0.000 0.289 517 I C 0.830 176.922 176.117 -0.042 0.000 1.023 517 I CA -0.207 61.088 61.300 -0.009 0.000 1.350 517 I CB 1.161 39.162 38.000 0.001 0.000 1.409 517 I HN -0.084 nan 8.210 nan 0.000 0.507 518 T N 6.184 120.706 114.554 -0.053 0.000 2.729 518 T HA 0.499 4.866 4.350 0.029 0.000 0.296 518 T C 0.020 174.583 174.700 -0.228 0.000 0.928 518 T CA -0.455 61.551 62.100 -0.157 0.000 1.045 518 T CB 0.740 69.529 68.868 -0.131 0.000 0.902 518 T HN 0.676 nan 8.240 nan 0.000 0.500 519 A N 3.855 126.493 122.820 -0.304 0.000 2.331 519 A HA 0.701 5.039 4.320 0.029 0.000 0.320 519 A C -1.299 176.043 177.584 -0.404 0.000 1.138 519 A CA -0.715 51.178 52.037 -0.239 0.000 0.790 519 A CB 0.643 19.580 19.000 -0.105 0.000 1.206 519 A HN 0.788 nan 8.150 nan 0.000 0.470 520 Y N 1.374 121.675 120.300 0.002 0.000 2.342 520 Y HA 0.487 5.054 4.550 0.029 0.000 0.338 520 Y C 0.780 176.581 175.900 -0.164 0.000 0.965 520 Y CA -0.455 57.603 58.100 -0.069 0.000 1.159 520 Y CB 1.776 40.239 38.460 0.004 0.000 1.157 520 Y HN 0.764 nan 8.280 nan 0.000 0.486 521 A N 5.265 128.026 122.820 -0.098 0.000 2.805 521 A HA 0.195 4.533 4.320 0.029 0.000 0.301 521 A C 1.264 178.696 177.584 -0.253 0.000 1.557 521 A CA -0.433 51.506 52.037 -0.163 0.000 1.254 521 A CB -0.168 18.726 19.000 -0.176 0.000 1.114 521 A HN 0.857 nan 8.150 nan 0.000 0.553 522 M N 1.492 120.909 119.600 -0.307 0.000 2.143 522 M HA -0.198 4.300 4.480 0.029 0.000 0.258 522 M C 2.176 178.255 176.300 -0.369 0.000 1.071 522 M CA 2.020 57.063 55.300 -0.429 0.000 1.088 522 M CB -0.942 31.383 32.600 -0.458 0.000 1.360 522 M HN 0.933 nan 8.290 nan 0.000 0.404 523 E N 0.292 120.258 120.200 -0.391 0.000 2.472 523 E HA -0.137 4.230 4.350 0.029 0.000 0.200 523 E C 1.527 177.981 176.600 -0.243 0.000 1.046 523 E CA 0.836 57.007 56.400 -0.382 0.000 0.871 523 E CB -0.586 28.689 29.700 -0.709 0.000 0.806 523 E HN 0.534 nan 8.360 nan 0.000 0.533 524 L N 0.607 121.700 121.223 -0.218 0.000 2.628 524 L HA 0.242 4.599 4.340 0.029 0.000 0.229 524 L C 0.912 177.719 176.870 -0.105 0.000 1.137 524 L CA -0.663 54.096 54.840 -0.135 0.000 0.909 524 L CB -0.125 41.853 42.059 -0.135 0.000 1.137 524 L HN 0.069 nan 8.230 nan 0.000 0.470 525 M N 3.212 122.723 119.600 -0.147 0.000 2.336 525 M HA 0.044 4.542 4.480 0.029 0.000 0.371 525 M C -1.857 174.416 176.300 -0.045 0.000 1.542 525 M CA -1.298 53.934 55.300 -0.113 0.000 0.959 525 M CB -0.192 32.313 32.600 -0.158 0.000 2.033 525 M HN -0.165 nan 8.290 nan 0.000 0.472 526 P HA -0.077 nan 4.420 nan 0.000 0.264 526 P C -0.894 176.409 177.300 0.004 0.000 1.183 526 P CA 0.243 63.352 63.100 0.015 0.000 0.763 526 P CB 0.213 31.937 31.700 0.040 0.000 0.807 527 R N 3.832 124.335 120.500 0.004 0.000 4.556 527 R HA 0.211 4.568 4.340 0.029 0.000 0.197 527 R C 0.329 176.632 176.300 0.005 0.000 1.791 527 R CA -0.251 55.849 56.100 0.000 0.000 1.526 527 R CB -1.246 29.054 30.300 0.001 0.000 1.410 527 R HN 0.504 nan 8.270 nan 0.000 0.826 528 I N -1.901 118.674 120.570 0.007 0.000 2.530 528 I HA 0.314 4.501 4.170 0.029 0.000 0.297 528 I C 1.152 177.272 176.117 0.006 0.000 1.011 528 I CA -0.818 60.488 61.300 0.009 0.000 1.107 528 I CB 2.075 40.085 38.000 0.016 0.000 1.285 528 I HN 0.037 nan 8.210 nan 0.000 0.436 529 S N 4.451 120.153 115.700 0.004 0.000 2.399 529 S HA -0.288 4.199 4.470 0.029 0.000 0.235 529 S C 1.954 176.554 174.600 0.001 0.000 1.063 529 S CA 2.601 60.802 58.200 0.001 0.000 1.070 529 S CB -0.404 62.796 63.200 0.001 0.000 0.904 529 S HN 0.910 nan 8.310 nan 0.000 0.456 530 R N 0.407 120.909 120.500 0.004 0.000 2.280 530 R HA 0.217 4.574 4.340 0.029 0.000 0.207 530 R C 1.675 177.980 176.300 0.008 0.000 1.043 530 R CA 1.148 57.250 56.100 0.003 0.000 1.006 530 R CB -0.371 29.931 30.300 0.003 0.000 0.885 530 R HN 0.365 nan 8.270 nan 0.000 0.467 531 A N 0.626 123.453 122.820 0.012 0.000 2.423 531 A HA 0.156 4.493 4.320 0.029 0.000 0.246 531 A C 1.286 178.866 177.584 -0.006 0.000 1.278 531 A CA -0.429 51.619 52.037 0.018 0.000 0.903 531 A CB 0.260 19.279 19.000 0.032 0.000 0.997 531 A HN 0.157 nan 8.150 nan 0.000 0.510 532 Q N 0.487 120.280 119.800 -0.011 0.000 2.170 532 Q HA -0.125 4.233 4.340 0.029 0.000 0.203 532 Q C 2.103 178.084 176.000 -0.032 0.000 0.976 532 Q CA 1.792 57.582 55.803 -0.022 0.000 0.858 532 Q CB -0.575 28.154 28.738 -0.014 0.000 0.907 532 Q HN 0.787 nan 8.270 nan 0.000 0.433 533 S N -1.196 114.489 115.700 -0.026 0.000 2.607 533 S HA 0.062 4.549 4.470 0.029 0.000 0.224 533 S C 1.532 176.101 174.600 -0.051 0.000 0.969 533 S CA 0.289 58.470 58.200 -0.033 0.000 0.927 533 S CB -0.059 63.129 63.200 -0.020 0.000 0.772 533 S HN 0.290 nan 8.310 nan 0.000 0.533 534 M N 0.634 120.201 119.600 -0.055 0.000 2.306 534 M HA 0.304 4.801 4.480 0.029 0.000 0.292 534 M C -0.019 176.174 176.300 -0.178 0.000 1.018 534 M CA -0.151 55.097 55.300 -0.087 0.000 1.007 534 M CB 0.470 33.086 32.600 0.026 0.000 1.510 534 M HN 0.082 nan 8.290 nan 0.000 0.537 535 D N 2.833 123.150 120.400 -0.138 0.000 2.344 535 D HA 0.095 4.752 4.640 0.029 0.000 0.253 535 D C 1.110 177.303 176.300 -0.179 0.000 1.255 535 D CA 0.102 54.012 54.000 -0.150 0.000 0.894 535 D CB 0.909 41.657 40.800 -0.087 0.000 1.067 535 D HN 0.443 nan 8.370 nan 0.000 0.492 536 I N 0.868 121.283 120.570 -0.257 0.000 2.353 536 I HA -0.190 3.997 4.170 0.029 0.000 0.248 536 I C 1.591 177.665 176.117 -0.072 0.000 1.119 536 I CA 0.229 61.372 61.300 -0.262 0.000 1.417 536 I CB -0.124 37.599 38.000 -0.461 0.000 1.078 536 I HN 0.190 nan 8.210 nan 0.000 0.421 537 L N 1.521 122.712 121.223 -0.053 0.000 2.042 537 L HA -0.171 4.186 4.340 0.029 0.000 0.210 537 L C 2.785 179.663 176.870 0.014 0.000 1.076 537 L CA 1.843 56.690 54.840 0.012 0.000 0.749 537 L CB -1.348 40.709 42.059 -0.005 0.000 0.893 537 L HN 0.265 nan 8.230 nan 0.000 0.432 538 S N -0.622 115.071 115.700 -0.013 0.000 2.345 538 S HA -0.181 4.306 4.470 0.029 0.000 0.220 538 S C 2.164 176.767 174.600 0.006 0.000 1.031 538 S CA 1.431 59.629 58.200 -0.003 0.000 0.996 538 S CB -0.512 62.679 63.200 -0.016 0.000 0.882 538 S HN 0.663 nan 8.310 nan 0.000 0.445 539 S N 1.792 117.487 115.700 -0.009 0.000 2.370 539 S HA -0.170 4.317 4.470 0.029 0.000 0.226 539 S C 1.787 176.411 174.600 0.040 0.000 1.033 539 S CA 0.940 59.142 58.200 0.004 0.000 1.011 539 S CB -0.492 62.696 63.200 -0.020 0.000 0.852 539 S HN 0.363 nan 8.310 nan 0.000 0.457 540 Q N 1.082 120.921 119.800 0.065 0.000 2.187 540 Q HA 0.210 4.567 4.340 0.029 0.000 0.199 540 Q C 2.433 178.475 176.000 0.070 0.000 0.957 540 Q CA 1.126 56.982 55.803 0.088 0.000 0.857 540 Q CB -0.818 28.000 28.738 0.134 0.000 0.929 540 Q HN 0.597 nan 8.270 nan 0.000 0.453 541 S N 1.589 117.326 115.700 0.061 0.000 2.428 541 S HA -0.101 4.386 4.470 0.029 0.000 0.230 541 S C 1.739 176.376 174.600 0.062 0.000 1.014 541 S CA 1.008 59.243 58.200 0.058 0.000 0.957 541 S CB -0.128 63.102 63.200 0.050 0.000 0.784 541 S HN 0.392 nan 8.310 nan 0.000 0.499 542 N N 1.629 120.361 118.700 0.055 0.000 2.106 542 N HA 0.025 4.782 4.740 0.029 0.000 0.188 542 N C 1.500 177.061 175.510 0.084 0.000 1.029 542 N CA 1.207 54.292 53.050 0.059 0.000 0.848 542 N CB -0.315 38.193 38.487 0.036 0.000 1.007 542 N HN 0.315 nan 8.380 nan 0.000 0.423 543 L N -0.340 120.928 121.223 0.075 0.000 2.141 543 L HA 0.020 4.377 4.340 0.029 0.000 0.209 543 L C 2.356 179.319 176.870 0.154 0.000 1.094 543 L CA 0.953 55.856 54.840 0.105 0.000 0.763 543 L CB -0.522 41.574 42.059 0.062 0.000 0.908 543 L HN 0.217 nan 8.230 nan 0.000 0.437 544 A N 0.375 123.257 122.820 0.104 0.000 1.972 544 A HA -0.102 4.236 4.320 0.029 0.000 0.219 544 A C 2.392 180.029 177.584 0.088 0.000 1.169 544 A CA 1.647 53.736 52.037 0.087 0.000 0.635 544 A CB -1.057 17.982 19.000 0.065 0.000 0.810 544 A HN 0.430 nan 8.150 nan 0.000 0.446 545 G N -1.486 107.373 108.800 0.100 0.000 2.402 545 G HA2 -0.233 3.744 3.960 0.029 0.000 0.216 545 G HA3 -0.233 3.744 3.960 0.029 0.000 0.216 545 G C 1.540 176.498 174.900 0.096 0.000 1.162 545 G CA 1.186 46.340 45.100 0.090 0.000 0.777 545 G HN 0.645 nan 8.290 nan 0.000 0.539 546 Y N 1.549 121.863 120.300 0.024 0.000 2.128 546 Y HA -0.145 4.417 4.550 0.021 0.000 0.284 546 Y C 2.858 178.763 175.900 0.007 0.000 1.154 546 Y CA 2.245 60.355 58.100 0.015 0.000 1.149 546 Y CB -0.160 38.305 38.460 0.008 0.000 0.976 546 Y HN 0.149 nan 8.280 nan 0.000 0.505 547 R N 1.082 121.549 120.500 -0.054 0.000 2.115 547 R HA -0.054 4.303 4.340 0.029 0.000 0.230 547 R C 2.273 178.493 176.300 -0.132 0.000 1.111 547 R CA 1.313 57.322 56.100 -0.153 0.000 0.976 547 R CB -0.966 29.359 30.300 0.041 0.000 0.870 547 R HN 0.490 nan 8.270 nan 0.000 0.445 548 A N -0.231 122.557 122.820 -0.054 0.000 1.883 548 A HA -0.146 4.192 4.320 0.029 0.000 0.217 548 A C 2.237 179.793 177.584 -0.047 0.000 1.186 548 A CA 1.961 53.989 52.037 -0.016 0.000 0.624 548 A CB -0.776 18.234 19.000 0.017 0.000 0.822 548 A HN 0.181 nan 8.150 nan 0.000 0.444 549 V N 0.540 120.391 119.914 -0.106 0.000 2.358 549 V HA -0.236 3.901 4.120 0.029 0.000 0.246 549 V C 2.444 178.391 176.094 -0.246 0.000 1.047 549 V CA 1.664 63.889 62.300 -0.125 0.000 1.035 549 V CB -0.743 30.994 31.823 -0.144 0.000 0.658 549 V HN 0.503 nan 8.190 nan 0.000 0.452 550 I N 0.382 120.739 120.570 -0.355 0.000 2.127 550 I HA -0.223 3.965 4.170 0.029 0.000 0.241 550 I C 2.337 178.382 176.117 -0.120 0.000 1.075 550 I CA 1.787 62.898 61.300 -0.314 0.000 1.334 550 I CB -1.322 36.441 38.000 -0.395 0.000 1.040 550 I HN 0.366 nan 8.210 nan 0.000 0.405 551 D N 0.734 121.096 120.400 -0.063 0.000 2.178 551 D HA -0.107 4.550 4.640 0.029 0.000 0.201 551 D C 2.208 178.579 176.300 0.120 0.000 0.980 551 D CA 1.415 55.454 54.000 0.064 0.000 0.842 551 D CB -0.167 40.704 40.800 0.119 0.000 0.948 551 D HN 0.407 nan 8.370 nan 0.000 0.472 552 G N 0.990 109.825 108.800 0.058 0.000 2.404 552 G HA2 -0.164 3.813 3.960 0.029 0.000 0.215 552 G HA3 -0.164 3.813 3.960 0.029 0.000 0.215 552 G C 1.734 176.736 174.900 0.171 0.000 1.174 552 G CA 1.053 46.214 45.100 0.102 0.000 0.780 552 G HN 0.362 nan 8.290 nan 0.000 0.537 553 A N -0.276 122.568 122.820 0.040 0.000 1.969 553 A HA 0.014 4.351 4.320 0.029 0.000 0.218 553 A C 2.179 179.856 177.584 0.155 0.000 1.169 553 A CA 1.579 53.641 52.037 0.042 0.000 0.635 553 A CB -0.594 18.128 19.000 -0.463 0.000 0.810 553 A HN 0.477 nan 8.150 nan 0.000 0.445 554 Y N 0.691 121.003 120.300 0.021 0.000 2.242 554 Y HA -0.141 4.425 4.550 0.027 0.000 0.291 554 Y C 2.113 178.064 175.900 0.085 0.000 1.137 554 Y CA 2.021 60.144 58.100 0.038 0.000 1.181 554 Y CB 0.128 38.599 38.460 0.018 0.000 0.989 554 Y HN 0.309 nan 8.280 nan 0.000 0.527 555 E N -0.433 119.898 120.200 0.219 0.000 2.371 555 E HA -0.078 4.290 4.350 0.029 0.000 0.194 555 E C -0.169 176.539 176.600 0.180 0.000 1.012 555 E CA 0.127 56.620 56.400 0.155 0.000 0.860 555 E CB -0.332 29.482 29.700 0.190 0.000 0.811 555 E HN 0.232 nan 8.360 nan 0.000 0.502 556 F N 1.315 121.289 119.950 0.041 0.000 2.427 556 F HA 0.293 4.836 4.527 0.027 0.000 0.352 556 F C 1.068 176.876 175.800 0.014 0.000 1.100 556 F CA -1.037 56.997 58.000 0.057 0.000 1.191 556 F CB 1.086 40.179 39.000 0.154 0.000 1.128 556 F HN -0.164 nan 8.300 nan 0.000 0.533 557 A N 6.788 129.428 122.820 -0.301 0.000 2.302 557 A HA 0.247 4.585 4.320 0.029 0.000 0.219 557 A C 0.885 178.152 177.584 -0.528 0.000 1.243 557 A CA 0.041 51.876 52.037 -0.337 0.000 0.856 557 A CB -0.347 18.525 19.000 -0.214 0.000 0.893 557 A HN 0.715 nan 8.150 nan 0.000 0.491 558 R N -1.368 118.522 120.500 -1.016 0.000 2.892 558 R HA 0.674 5.031 4.340 0.029 0.000 0.265 558 R C -0.436 175.708 176.300 -0.259 0.000 1.025 558 R CA -0.407 55.252 56.100 -0.735 0.000 0.982 558 R CB 1.760 31.458 30.300 -1.002 0.000 1.185 558 R HN 0.224 nan 8.270 nan 0.000 0.484 559 A N 1.073 123.869 122.820 -0.039 0.000 2.327 559 A HA 0.290 4.627 4.320 0.029 0.000 0.283 559 A C 0.382 178.149 177.584 0.305 0.000 1.127 559 A CA -0.338 51.784 52.037 0.141 0.000 0.810 559 A CB 0.144 19.191 19.000 0.078 0.000 1.066 559 A HN 0.830 nan 8.150 nan 0.000 0.492 560 F N 1.917 121.949 119.950 0.137 0.000 2.113 560 F HA -0.003 4.536 4.527 0.019 0.000 0.297 560 F C -0.849 175.006 175.800 0.091 0.000 1.103 560 F CA 0.990 59.074 58.000 0.141 0.000 1.248 560 F CB -0.173 38.888 39.000 0.102 0.000 0.999 560 F HN 0.375 nan 8.300 nan 0.000 0.475 561 P HA -0.002 nan 4.420 nan 0.000 0.277 561 P C -0.746 176.603 177.300 0.083 0.000 1.240 561 P CA -0.185 62.996 63.100 0.135 0.000 0.798 561 P CB 0.981 32.754 31.700 0.120 0.000 0.979 562 M N 3.349 122.983 119.600 0.056 0.000 2.188 562 M HA 0.262 4.759 4.480 0.029 0.000 0.354 562 M C -0.699 175.623 176.300 0.035 0.000 1.342 562 M CA 0.415 55.737 55.300 0.037 0.000 1.117 562 M CB -0.151 32.464 32.600 0.026 0.000 1.670 562 M HN 0.274 nan 8.290 nan 0.000 0.466 563 M N 6.430 126.047 119.600 0.028 0.000 2.134 563 M HA 0.382 4.879 4.480 0.029 0.000 0.310 563 M C -1.089 175.220 176.300 0.016 0.000 0.966 563 M CA -0.274 55.040 55.300 0.024 0.000 0.922 563 M CB 2.092 34.706 32.600 0.024 0.000 1.537 563 M HN 0.743 nan 8.290 nan 0.000 0.424 564 M N 4.132 123.741 119.600 0.014 0.000 2.063 564 M HA 0.405 4.902 4.480 0.029 0.000 0.348 564 M C -0.304 176.001 176.300 0.009 0.000 1.180 564 M CA -0.001 55.305 55.300 0.010 0.000 1.059 564 M CB 0.782 33.388 32.600 0.010 0.000 1.544 564 M HN 0.788 nan 8.290 nan 0.000 0.447 565 T N 1.221 115.779 114.554 0.006 0.000 2.888 565 T HA 0.695 5.063 4.350 0.029 0.000 0.288 565 T C 0.873 175.575 174.700 0.003 0.000 1.063 565 T CA -0.348 61.756 62.100 0.005 0.000 1.010 565 T CB 1.432 70.303 68.868 0.004 0.000 1.214 565 T HN 0.607 nan 8.240 nan 0.000 0.533 566 A N 0.468 123.290 122.820 0.003 0.000 1.978 566 A HA 0.247 4.585 4.320 0.029 0.000 0.220 566 A C 2.244 179.828 177.584 0.000 0.000 1.170 566 A CA 1.786 53.824 52.037 0.002 0.000 0.636 566 A CB -1.367 17.634 19.000 0.001 0.000 0.810 566 A HN 1.408 nan 8.150 nan 0.000 0.448 567 A N -1.374 121.446 122.820 -0.001 0.000 2.327 567 A HA 0.503 4.841 4.320 0.029 0.000 0.228 567 A C 1.149 178.732 177.584 -0.003 0.000 1.275 567 A CA 1.032 53.068 52.037 -0.002 0.000 0.875 567 A CB -1.171 17.826 19.000 -0.004 0.000 0.925 567 A HN 2.076 nan 8.150 nan 0.000 0.493 568 G N -1.305 107.494 108.800 -0.001 0.000 2.462 568 G HA2 0.293 4.270 3.960 0.029 0.000 0.685 568 G HA3 0.293 4.270 3.960 0.029 0.000 0.685 568 G C -0.188 174.713 174.900 0.001 0.000 1.295 568 G CA -0.238 44.862 45.100 -0.001 0.000 0.941 568 G HN 1.457 nan 8.290 nan 0.000 0.554 569 T N -2.418 112.136 114.554 0.001 0.000 2.888 569 T HA 0.694 5.061 4.350 0.029 0.000 0.284 569 T C -0.093 174.608 174.700 0.003 0.000 1.017 569 T CA -0.359 61.743 62.100 0.004 0.000 1.022 569 T CB 1.894 70.765 68.868 0.005 0.000 1.013 569 T HN 1.411 nan 8.240 nan 0.000 0.465 570 V N 5.908 125.825 119.914 0.006 0.000 2.406 570 V HA 0.403 4.541 4.120 0.029 0.000 0.272 570 V C -1.782 174.319 176.094 0.013 0.000 1.043 570 V CA -1.797 60.507 62.300 0.006 0.000 0.915 570 V CB 0.894 32.723 31.823 0.010 0.000 0.988 570 V HN 0.836 nan 8.190 nan 0.000 0.466 571 P HA 0.292 nan 4.420 nan 0.000 0.274 571 P C -2.697 174.615 177.300 0.021 0.000 1.231 571 P CA -1.811 61.297 63.100 0.013 0.000 0.790 571 P CB 0.637 32.343 31.700 0.010 0.000 0.951 572 P HA 0.116 nan 4.420 nan 0.000 0.274 572 P C -0.358 176.926 177.300 -0.027 0.000 1.237 572 P CA -0.128 62.973 63.100 0.003 0.000 0.793 572 P CB 0.492 32.187 31.700 -0.009 0.000 0.977 573 A N 3.526 126.287 122.820 -0.098 0.000 2.407 573 A HA 0.258 4.595 4.320 0.029 0.000 0.248 573 A C 0.361 177.770 177.584 -0.292 0.000 1.082 573 A CA -0.356 51.553 52.037 -0.213 0.000 0.785 573 A CB -0.099 18.520 19.000 -0.635 0.000 1.020 573 A HN 0.481 nan 8.150 nan 0.000 0.489 574 R N 1.226 121.572 120.500 -0.257 0.000 2.246 574 R HA 0.471 4.828 4.340 0.029 0.000 0.332 574 R C -1.416 174.731 176.300 -0.256 0.000 0.974 574 R CA -0.425 55.552 56.100 -0.204 0.000 0.837 574 R CB 1.543 31.773 30.300 -0.118 0.000 1.145 574 R HN 0.444 nan 8.270 nan 0.000 0.467 575 V N 5.251 125.028 119.914 -0.229 0.000 2.435 575 V HA 0.365 4.502 4.120 0.029 0.000 0.290 575 V C -0.169 175.870 176.094 -0.092 0.000 1.030 575 V CA -0.738 61.460 62.300 -0.170 0.000 0.881 575 V CB 1.845 33.591 31.823 -0.129 0.000 0.983 575 V HN 0.606 nan 8.190 nan 0.000 0.445 576 L N 5.894 127.088 121.223 -0.048 0.000 2.325 576 L HA 0.659 5.016 4.340 0.029 0.000 0.281 576 L C -1.014 175.876 176.870 0.035 0.000 1.004 576 L CA -0.503 54.304 54.840 -0.055 0.000 0.823 576 L CB 1.830 43.868 42.059 -0.035 0.000 1.236 576 L HN 0.435 nan 8.230 nan 0.000 0.415 577 V N 4.867 124.749 119.914 -0.053 0.000 2.398 577 V HA 0.379 4.516 4.120 0.029 0.000 0.286 577 V C -0.642 175.438 176.094 -0.024 0.000 1.026 577 V CA -0.365 61.966 62.300 0.051 0.000 0.868 577 V CB 1.431 33.269 31.823 0.025 0.000 0.982 577 V HN 0.443 nan 8.190 nan 0.000 0.443 578 F N 2.902 122.825 119.950 -0.045 0.000 2.308 578 F HA 0.742 5.287 4.527 0.029 0.000 0.370 578 F C 0.812 176.599 175.800 -0.021 0.000 1.100 578 F CA -0.687 57.285 58.000 -0.047 0.000 1.108 578 F CB 1.476 40.451 39.000 -0.042 0.000 1.293 578 F HN 0.738 nan 8.300 nan 0.000 0.478 579 G N 1.868 110.739 108.800 0.118 0.000 2.730 579 G HA2 0.009 3.986 3.960 0.029 0.000 0.644 579 G HA3 0.009 3.986 3.960 0.029 0.000 0.644 579 G C -0.753 174.193 174.900 0.077 0.000 1.168 579 G CA -1.089 44.069 45.100 0.096 0.000 1.240 579 G HN 0.459 nan 8.290 nan 0.000 0.551 580 V N 2.517 122.478 119.914 0.078 0.000 3.099 580 V HA 0.489 4.626 4.120 0.029 0.000 0.387 580 V C 1.726 177.863 176.094 0.072 0.000 1.358 580 V CA 0.761 63.111 62.300 0.082 0.000 1.528 580 V CB -0.322 31.572 31.823 0.119 0.000 1.342 580 V HN 1.015 nan 8.190 nan 0.000 0.513 581 G N 0.077 108.915 108.800 0.064 0.000 2.504 581 G HA2 0.300 4.277 3.960 0.029 0.000 0.257 581 G HA3 0.300 4.277 3.960 0.029 0.000 0.257 581 G C 1.145 176.076 174.900 0.051 0.000 1.451 581 G CA 0.007 45.139 45.100 0.054 0.000 1.059 581 G HN 0.073 nan 8.290 nan 0.000 0.550 582 V N 0.861 120.802 119.914 0.044 0.000 2.343 582 V HA -0.163 3.975 4.120 0.029 0.000 0.247 582 V C 3.277 179.403 176.094 0.052 0.000 1.051 582 V CA 2.582 64.907 62.300 0.043 0.000 1.036 582 V CB -0.960 30.884 31.823 0.035 0.000 0.654 582 V HN 0.752 nan 8.190 nan 0.000 0.451 583 A N 0.361 123.214 122.820 0.056 0.000 1.898 583 A HA -0.041 4.297 4.320 0.029 0.000 0.216 583 A C 2.440 180.064 177.584 0.067 0.000 1.181 583 A CA 1.764 53.840 52.037 0.064 0.000 0.620 583 A CB -1.261 17.776 19.000 0.061 0.000 0.819 583 A HN 0.519 nan 8.150 nan 0.000 0.442 584 G N -0.247 108.592 108.800 0.065 0.000 2.440 584 G HA2 -0.196 3.781 3.960 0.029 0.000 0.218 584 G HA3 -0.196 3.781 3.960 0.029 0.000 0.218 584 G C 1.452 176.392 174.900 0.066 0.000 1.154 584 G CA 1.277 46.417 45.100 0.067 0.000 0.767 584 G HN 0.379 nan 8.290 nan 0.000 0.552 585 L N -0.049 121.212 121.223 0.064 0.000 2.083 585 L HA -0.007 4.350 4.340 0.029 0.000 0.209 585 L C 2.805 179.716 176.870 0.068 0.000 1.083 585 L CA 1.887 56.764 54.840 0.062 0.000 0.752 585 L CB -0.370 41.721 42.059 0.054 0.000 0.899 585 L HN 0.268 nan 8.230 nan 0.000 0.433 586 Q N -1.035 118.811 119.800 0.076 0.000 2.187 586 Q HA 0.004 4.361 4.340 0.029 0.000 0.199 586 Q C 2.150 178.211 176.000 0.102 0.000 0.957 586 Q CA 1.423 57.283 55.803 0.096 0.000 0.857 586 Q CB -0.180 28.627 28.738 0.113 0.000 0.929 586 Q HN 0.471 nan 8.270 nan 0.000 0.453 587 A N 0.128 122.999 122.820 0.084 0.000 1.933 587 A HA -0.119 4.218 4.320 0.029 0.000 0.218 587 A C 2.027 179.660 177.584 0.081 0.000 1.175 587 A CA 1.388 53.469 52.037 0.073 0.000 0.628 587 A CB -0.629 18.411 19.000 0.067 0.000 0.814 587 A HN 0.450 nan 8.150 nan 0.000 0.444 588 I N -0.344 120.270 120.570 0.074 0.000 2.202 588 I HA -0.224 3.963 4.170 0.029 0.000 0.242 588 I C 2.972 179.136 176.117 0.078 0.000 1.091 588 I CA 1.012 62.353 61.300 0.068 0.000 1.368 588 I CB -0.413 37.622 38.000 0.057 0.000 1.058 588 I HN 0.325 nan 8.210 nan 0.000 0.410 589 A N 0.531 123.399 122.820 0.080 0.000 1.902 589 A HA -0.201 4.137 4.320 0.029 0.000 0.217 589 A C 2.399 180.043 177.584 0.100 0.000 1.181 589 A CA 2.528 54.614 52.037 0.082 0.000 0.623 589 A CB -1.129 17.918 19.000 0.079 0.000 0.818 589 A HN 0.400 nan 8.150 nan 0.000 0.443 590 T N 0.178 114.800 114.554 0.114 0.000 2.777 590 T HA 0.052 4.420 4.350 0.029 0.000 0.266 590 T C 2.163 176.933 174.700 0.117 0.000 1.040 590 T CA 1.384 63.553 62.100 0.115 0.000 1.141 590 T CB -0.381 68.539 68.868 0.087 0.000 0.868 590 T HN 0.577 nan 8.240 nan 0.000 0.444 591 A N 1.069 123.983 122.820 0.156 0.000 2.067 591 A HA -0.014 4.324 4.320 0.029 0.000 0.219 591 A C 2.193 179.915 177.584 0.230 0.000 1.158 591 A CA 1.447 53.660 52.037 0.295 0.000 0.661 591 A CB -0.333 18.821 19.000 0.257 0.000 0.801 591 A HN 0.266 nan 8.150 nan 0.000 0.452 592 K N 0.745 121.229 120.400 0.140 0.000 2.021 592 K HA -0.094 4.243 4.320 0.029 0.000 0.205 592 K C 2.201 178.867 176.600 0.110 0.000 1.047 592 K CA 1.578 57.928 56.287 0.104 0.000 0.943 592 K CB -0.339 32.206 32.500 0.075 0.000 0.725 592 K HN 0.587 nan 8.250 nan 0.000 0.439 593 R N 0.489 121.053 120.500 0.106 0.000 2.193 593 R HA -0.069 4.289 4.340 0.029 0.000 0.229 593 R C 1.819 178.185 176.300 0.109 0.000 1.110 593 R CA 1.293 57.449 56.100 0.094 0.000 0.988 593 R CB -0.630 29.721 30.300 0.085 0.000 0.871 593 R HN 0.183 nan 8.270 nan 0.000 0.458 594 L N 0.383 121.698 121.223 0.152 0.000 2.478 594 L HA 0.132 4.490 4.340 0.029 0.000 0.223 594 L C 1.071 178.082 176.870 0.235 0.000 1.140 594 L CA 0.891 55.843 54.840 0.187 0.000 0.842 594 L CB 0.055 42.238 42.059 0.208 0.000 0.953 594 L HN 0.720 nan 8.230 nan 0.000 0.452 595 G N -0.666 108.245 108.800 0.185 0.000 2.163 595 G HA2 -0.216 3.762 3.960 0.029 0.000 0.213 595 G HA3 -0.216 3.762 3.960 0.029 0.000 0.213 595 G C 0.352 175.304 174.900 0.087 0.000 0.991 595 G CA -0.040 45.136 45.100 0.127 0.000 0.653 595 G HN 0.468 nan 8.290 nan 0.000 0.518 596 A N -0.412 122.460 122.820 0.086 0.000 2.313 596 A HA 0.738 5.075 4.320 0.029 0.000 0.261 596 A C 0.614 178.168 177.584 -0.050 0.000 1.090 596 A CA 0.231 52.217 52.037 -0.086 0.000 0.807 596 A CB 0.956 19.764 19.000 -0.321 0.000 1.055 596 A HN 1.118 nan 8.150 nan 0.000 0.492 597 V N 1.527 121.388 119.914 -0.088 0.000 2.406 597 V HA 0.328 4.465 4.120 0.029 0.000 0.272 597 V C -0.255 175.796 176.094 -0.072 0.000 1.043 597 V CA -0.169 62.096 62.300 -0.058 0.000 0.915 597 V CB 0.947 32.734 31.823 -0.059 0.000 0.988 597 V HN 0.539 nan 8.190 nan 0.000 0.466 598 V N 6.845 126.735 119.914 -0.040 0.000 2.384 598 V HA 0.523 4.661 4.120 0.029 0.000 0.287 598 V C -0.067 175.999 176.094 -0.047 0.000 1.020 598 V CA -0.573 61.703 62.300 -0.040 0.000 0.850 598 V CB 1.505 33.326 31.823 -0.003 0.000 0.987 598 V HN 0.773 nan 8.190 nan 0.000 0.436 599 M N 4.111 123.664 119.600 -0.080 0.000 2.436 599 M HA 0.824 5.322 4.480 0.029 0.000 0.331 599 M C -0.082 176.122 176.300 -0.160 0.000 1.135 599 M CA -0.152 55.078 55.300 -0.117 0.000 0.987 599 M CB 1.889 34.401 32.600 -0.147 0.000 1.687 599 M HN 0.795 nan 8.290 nan 0.000 0.445 600 A N 1.148 123.848 122.820 -0.200 0.000 2.469 600 A HA 0.952 5.290 4.320 0.029 0.000 0.299 600 A C -0.739 176.524 177.584 -0.535 0.000 1.098 600 A CA -0.593 51.291 52.037 -0.254 0.000 0.737 600 A CB 1.829 20.779 19.000 -0.084 0.000 1.312 600 A HN 0.692 nan 8.150 nan 0.000 0.414 601 T N -0.306 113.908 114.554 -0.566 0.000 2.853 601 T HA 0.633 5.000 4.350 0.029 0.000 0.311 601 T C -2.453 172.018 174.700 -0.382 0.000 1.307 601 T CA -0.308 61.332 62.100 -0.766 0.000 1.019 601 T CB 1.844 70.300 68.868 -0.688 0.000 1.264 601 T HN 0.924 nan 8.240 nan 0.000 0.497 602 D N 0.746 120.998 120.400 -0.247 0.000 2.734 602 D HA 0.138 4.796 4.640 0.029 0.000 0.224 602 D C 1.257 177.626 176.300 0.116 0.000 1.222 602 D CA -0.008 54.008 54.000 0.026 0.000 0.761 602 D CB 1.474 42.355 40.800 0.134 0.000 1.569 602 D HN 0.512 nan 8.370 nan 0.000 0.477 603 V N 1.645 121.613 119.914 0.089 0.000 2.720 603 V HA 0.061 4.198 4.120 0.029 0.000 0.256 603 V C 1.126 177.284 176.094 0.107 0.000 1.082 603 V CA 1.114 63.467 62.300 0.089 0.000 1.101 603 V CB -0.480 31.381 31.823 0.064 0.000 0.693 603 V HN 0.455 nan 8.190 nan 0.000 0.479 604 R N 0.743 121.315 120.500 0.120 0.000 2.230 604 R HA 0.595 4.952 4.340 0.029 0.000 0.337 604 R C 1.166 177.534 176.300 0.113 0.000 1.063 604 R CA 0.372 56.528 56.100 0.093 0.000 0.935 604 R CB 0.974 31.316 30.300 0.071 0.000 1.121 604 R HN 0.372 nan 8.270 nan 0.000 0.486 605 A N 3.853 126.707 122.820 0.056 0.000 2.168 605 A HA -0.046 4.291 4.320 0.029 0.000 0.215 605 A C 1.849 179.320 177.584 -0.190 0.000 1.152 605 A CA 1.224 53.207 52.037 -0.090 0.000 0.716 605 A CB -0.128 18.819 19.000 -0.089 0.000 0.794 605 A HN 0.823 nan 8.150 nan 0.000 0.465 606 A N -0.079 122.692 122.820 -0.082 0.000 2.172 606 A HA -0.021 4.317 4.320 0.029 0.000 0.216 606 A C 2.195 179.728 177.584 -0.085 0.000 1.154 606 A CA 1.933 53.922 52.037 -0.079 0.000 0.701 606 A CB -0.938 18.043 19.000 -0.033 0.000 0.789 606 A HN 0.708 nan 8.150 nan 0.000 0.465 607 T N -3.654 110.856 114.554 -0.073 0.000 3.067 607 T HA 0.042 4.409 4.350 0.029 0.000 0.257 607 T C 1.780 176.419 174.700 -0.101 0.000 1.105 607 T CA 0.796 62.886 62.100 -0.018 0.000 1.104 607 T CB -0.065 68.871 68.868 0.113 0.000 0.925 607 T HN 0.226 nan 8.240 nan 0.000 0.498 608 K N 1.373 121.512 120.400 -0.434 0.000 2.127 608 K HA -0.193 4.145 4.320 0.029 0.000 0.208 608 K C 1.819 178.269 176.600 -0.249 0.000 1.047 608 K CA 1.684 57.540 56.287 -0.717 0.000 0.927 608 K CB -0.276 31.604 32.500 -1.034 0.000 0.716 608 K HN 0.378 nan 8.250 nan 0.000 0.450 609 E N 0.082 120.182 120.200 -0.166 0.000 2.152 609 E HA -0.099 4.269 4.350 0.029 0.000 0.192 609 E C 2.029 178.611 176.600 -0.031 0.000 0.983 609 E CA 0.832 57.182 56.400 -0.083 0.000 0.818 609 E CB 0.045 29.704 29.700 -0.069 0.000 0.758 609 E HN 0.244 nan 8.360 nan 0.000 0.467 610 Q N -0.370 119.422 119.800 -0.013 0.000 2.163 610 Q HA 0.039 4.396 4.340 0.029 0.000 0.198 610 Q C 2.291 178.320 176.000 0.047 0.000 0.954 610 Q CA 0.532 56.346 55.803 0.019 0.000 0.851 610 Q CB -0.203 28.551 28.738 0.027 0.000 0.928 610 Q HN 0.205 nan 8.270 nan 0.000 0.459 611 V N 1.619 121.583 119.914 0.083 0.000 2.332 611 V HA -0.249 3.888 4.120 0.029 0.000 0.248 611 V C 1.919 178.062 176.094 0.083 0.000 1.055 611 V CA 1.958 64.329 62.300 0.118 0.000 1.038 611 V CB -0.412 31.561 31.823 0.251 0.000 0.651 611 V HN 0.389 nan 8.190 nan 0.000 0.450 612 E N -0.448 119.792 120.200 0.066 0.000 2.274 612 E HA -0.138 4.229 4.350 0.029 0.000 0.194 612 E C 2.336 178.953 176.600 0.029 0.000 0.996 612 E CA 1.041 57.467 56.400 0.043 0.000 0.840 612 E CB -0.155 29.560 29.700 0.025 0.000 0.772 612 E HN 0.515 nan 8.360 nan 0.000 0.491 613 S N 0.644 116.359 115.700 0.026 0.000 2.368 613 S HA -0.075 4.412 4.470 0.029 0.000 0.225 613 S C 1.753 176.369 174.600 0.027 0.000 1.030 613 S CA 0.838 59.051 58.200 0.021 0.000 0.999 613 S CB -0.011 63.199 63.200 0.018 0.000 0.844 613 S HN 0.202 nan 8.310 nan 0.000 0.459 614 L N 0.152 121.397 121.223 0.036 0.000 2.591 614 L HA 0.329 4.686 4.340 0.029 0.000 0.228 614 L C 1.726 178.620 176.870 0.039 0.000 1.133 614 L CA 0.476 55.340 54.840 0.039 0.000 0.880 614 L CB -0.329 41.758 42.059 0.047 0.000 1.033 614 L HN 0.573 nan 8.230 nan 0.000 0.450 615 G N -0.231 108.590 108.800 0.035 0.000 2.184 615 G HA2 -0.185 3.793 3.960 0.029 0.000 0.206 615 G HA3 -0.185 3.793 3.960 0.029 0.000 0.206 615 G C 0.485 175.403 174.900 0.030 0.000 0.995 615 G CA -0.351 44.768 45.100 0.031 0.000 0.651 615 G HN 0.492 nan 8.290 nan 0.000 0.511 616 G N -0.347 108.475 108.800 0.037 0.000 2.537 616 G HA2 0.522 4.499 3.960 0.029 0.000 0.273 616 G HA3 0.522 4.499 3.960 0.029 0.000 0.273 616 G C -0.145 174.778 174.900 0.039 0.000 1.189 616 G CA 0.035 45.153 45.100 0.030 0.000 0.881 616 G HN 0.451 nan 8.290 nan 0.000 0.535 617 K N 1.083 121.494 120.400 0.018 0.000 2.389 617 K HA 0.260 4.598 4.320 0.029 0.000 0.261 617 K C -0.947 175.674 176.600 0.035 0.000 1.014 617 K CA -0.716 55.590 56.287 0.031 0.000 0.920 617 K CB 0.522 33.020 32.500 -0.003 0.000 1.149 617 K HN 0.281 nan 8.250 nan 0.000 0.444 618 F N 4.774 124.698 119.950 -0.044 0.000 2.607 618 F HA 0.086 4.627 4.527 0.024 0.000 0.374 618 F C 0.260 176.022 175.800 -0.063 0.000 1.104 618 F CA 0.163 58.130 58.000 -0.054 0.000 1.296 618 F CB 0.425 39.401 39.000 -0.040 0.000 1.085 618 F HN 0.415 nan 8.300 nan 0.000 0.584 619 I N 5.872 126.147 120.570 -0.491 0.000 2.281 619 I HA 0.131 4.318 4.170 0.029 0.000 0.293 619 I C -0.126 175.902 176.117 -0.147 0.000 1.085 619 I CA -0.294 60.837 61.300 -0.281 0.000 1.257 619 I CB 0.149 37.938 38.000 -0.352 0.000 1.430 619 I HN 0.564 nan 8.210 nan 0.000 0.489 620 T N 3.399 117.983 114.554 0.050 0.000 2.794 620 T HA 0.779 5.147 4.350 0.029 0.000 0.280 620 T C -0.101 174.623 174.700 0.040 0.000 0.987 620 T CA -0.715 61.455 62.100 0.116 0.000 0.993 620 T CB 1.726 70.695 68.868 0.169 0.000 0.939 620 T HN 0.301 nan 8.240 nan 0.000 0.449 645 K N 1.391 121.800 120.400 0.014 0.000 2.574 645 K HA -0.044 4.294 4.320 0.029 0.000 0.193 645 K C 1.062 177.668 176.600 0.009 0.000 1.035 645 K CA 0.716 57.010 56.287 0.013 0.000 0.982 645 K CB 0.056 32.563 32.500 0.012 0.000 0.795 645 K HN 0.197 nan 8.250 nan 0.000 0.491 646 K N 0.662 121.066 120.400 0.007 0.000 2.505 646 K HA -0.031 4.307 4.320 0.029 0.000 0.192 646 K C 1.574 178.174 176.600 0.001 0.000 1.025 646 K CA 0.136 56.426 56.287 0.004 0.000 1.086 646 K CB 0.252 32.755 32.500 0.004 0.000 0.840 646 K HN 0.092 nan 8.250 nan 0.000 0.514 647 Q N -0.115 119.686 119.800 0.002 0.000 2.245 647 Q HA -0.055 4.302 4.340 0.029 0.000 0.201 647 Q C 1.634 177.627 176.000 -0.013 0.000 0.955 647 Q CA 0.874 56.672 55.803 -0.008 0.000 0.870 647 Q CB 0.101 28.837 28.738 -0.003 0.000 0.945 647 Q HN 0.388 nan 8.270 nan 0.000 0.461 648 A N 1.419 124.239 122.820 0.001 0.000 1.940 648 A HA -0.237 4.100 4.320 0.029 0.000 0.219 648 A C 1.880 179.467 177.584 0.004 0.000 1.176 648 A CA 1.737 53.779 52.037 0.009 0.000 0.631 648 A CB -0.621 18.388 19.000 0.015 0.000 0.814 648 A HN 0.614 nan 8.150 nan 0.000 0.446 649 E N -0.226 119.973 120.200 -0.002 0.000 2.208 649 E HA -0.023 4.345 4.350 0.029 0.000 0.193 649 E C 1.874 178.466 176.600 -0.013 0.000 0.988 649 E CA 0.783 57.179 56.400 -0.005 0.000 0.828 649 E CB -0.200 29.497 29.700 -0.005 0.000 0.763 649 E HN 0.537 nan 8.360 nan 0.000 0.478 650 A N 0.305 123.112 122.820 -0.022 0.000 2.119 650 A HA 0.006 4.344 4.320 0.029 0.000 0.216 650 A C 2.096 179.644 177.584 -0.059 0.000 1.152 650 A CA 0.625 52.640 52.037 -0.038 0.000 0.708 650 A CB 0.128 19.104 19.000 -0.041 0.000 0.805 650 A HN 0.214 nan 8.150 nan 0.000 0.460 651 V N -0.441 119.443 119.914 -0.050 0.000 2.825 651 V HA -0.017 4.120 4.120 0.029 0.000 0.246 651 V C 2.208 178.302 176.094 -0.001 0.000 1.068 651 V CA 0.815 63.080 62.300 -0.059 0.000 1.088 651 V CB -0.096 31.707 31.823 -0.034 0.000 0.733 651 V HN 0.554 nan 8.190 nan 0.000 0.468 652 L N 1.545 122.774 121.223 0.010 0.000 2.217 652 L HA -0.088 4.269 4.340 0.029 0.000 0.211 652 L C 2.425 179.296 176.870 0.000 0.000 1.107 652 L CA 2.281 57.130 54.840 0.016 0.000 0.783 652 L CB -0.721 41.343 42.059 0.009 0.000 0.919 652 L HN 0.488 nan 8.230 nan 0.000 0.442 653 K N -0.015 120.377 120.400 -0.013 0.000 2.025 653 K HA -0.164 4.174 4.320 0.029 0.000 0.207 653 K C 1.776 178.361 176.600 -0.025 0.000 1.049 653 K CA 1.532 57.807 56.287 -0.019 0.000 0.933 653 K CB -0.322 32.164 32.500 -0.024 0.000 0.714 653 K HN 0.120 nan 8.250 nan 0.000 0.438 654 E N 0.419 120.596 120.200 -0.039 0.000 2.072 654 E HA -0.098 4.270 4.350 0.029 0.000 0.190 654 E C 1.994 178.578 176.600 -0.027 0.000 0.982 654 E CA 0.936 57.305 56.400 -0.051 0.000 0.803 654 E CB -0.440 29.203 29.700 -0.095 0.000 0.755 654 E HN 0.301 nan 8.360 nan 0.000 0.453 655 L N 0.815 122.039 121.223 0.003 0.000 2.042 655 L HA -0.135 4.222 4.340 0.029 0.000 0.210 655 L C 2.423 179.302 176.870 0.016 0.000 1.076 655 L CA 1.284 56.149 54.840 0.041 0.000 0.749 655 L CB -0.705 41.412 42.059 0.096 0.000 0.893 655 L HN -0.022 nan 8.230 nan 0.000 0.432 656 V N 0.441 120.359 119.914 0.006 0.000 2.688 656 V HA -0.260 3.877 4.120 0.029 0.000 0.256 656 V C 1.899 177.992 176.094 -0.002 0.000 1.084 656 V CA 2.186 64.486 62.300 0.000 0.000 1.103 656 V CB -0.635 31.185 31.823 -0.004 0.000 0.688 656 V HN 0.775 nan 8.190 nan 0.000 0.480 657 K N -1.097 119.298 120.400 -0.008 0.000 2.618 657 K HA 0.273 4.610 4.320 0.029 0.000 0.207 657 K C 0.096 176.683 176.600 -0.023 0.000 1.058 657 K CA -0.158 56.122 56.287 -0.011 0.000 1.086 657 K CB 0.532 33.024 32.500 -0.014 0.000 0.827 657 K HN 0.268 nan 8.250 nan 0.000 0.481 658 T N 1.290 115.829 114.554 -0.025 0.000 2.907 658 T HA 0.138 4.506 4.350 0.029 0.000 0.284 658 T C 0.162 174.816 174.700 -0.077 0.000 1.004 658 T CA -0.517 61.552 62.100 -0.053 0.000 1.063 658 T CB 1.620 70.472 68.868 -0.026 0.000 0.992 658 T HN 0.119 nan 8.240 nan 0.000 0.483 659 D N 0.910 121.209 120.400 -0.168 0.000 2.414 659 D HA 0.128 4.785 4.640 0.029 0.000 0.237 659 D C 0.338 176.376 176.300 -0.438 0.000 0.975 659 D CA 0.692 54.509 54.000 -0.305 0.000 0.917 659 D CB 0.542 41.061 40.800 -0.469 0.000 1.061 659 D HN 0.292 nan 8.370 nan 0.000 0.480 660 I N 1.370 121.701 120.570 -0.397 0.000 2.410 660 I HA 0.412 4.599 4.170 0.029 0.000 0.286 660 I C -0.438 175.622 176.117 -0.096 0.000 1.009 660 I CA -0.936 60.205 61.300 -0.265 0.000 1.111 660 I CB 1.325 39.178 38.000 -0.246 0.000 1.262 660 I HN -0.214 nan 8.210 nan 0.000 0.443 661 A N 8.185 130.984 122.820 -0.034 0.000 2.258 661 A HA 0.767 5.105 4.320 0.029 0.000 0.316 661 A C -0.354 177.257 177.584 0.044 0.000 1.279 661 A CA -0.428 51.648 52.037 0.065 0.000 0.876 661 A CB 0.423 19.456 19.000 0.055 0.000 1.170 661 A HN 0.653 nan 8.150 nan 0.000 0.520 662 I N 3.259 123.896 120.570 0.111 0.000 2.330 662 I HA 0.296 4.483 4.170 0.029 0.000 0.289 662 I C 0.344 176.532 176.117 0.118 0.000 1.001 662 I CA -0.274 61.074 61.300 0.079 0.000 1.193 662 I CB 1.924 39.971 38.000 0.078 0.000 1.345 662 I HN 0.687 nan 8.210 nan 0.000 0.461 663 T N 0.862 115.424 114.554 0.014 0.000 2.758 663 T HA 0.372 4.739 4.350 0.029 0.000 0.285 663 T C 0.394 175.109 174.700 0.026 0.000 0.981 663 T CA -0.605 61.496 62.100 0.001 0.000 0.965 663 T CB 1.255 70.013 68.868 -0.182 0.000 0.927 663 T HN 0.689 nan 8.240 nan 0.000 0.448 664 T N -0.660 113.935 114.554 0.068 0.000 3.355 664 T HA 0.510 4.878 4.350 0.029 0.000 0.276 664 T C 0.680 175.413 174.700 0.055 0.000 1.003 664 T CA -0.419 61.714 62.100 0.055 0.000 0.943 664 T CB -0.293 68.614 68.868 0.064 0.000 1.158 664 T HN 0.870 nan 8.240 nan 0.000 0.513 665 A N 2.740 125.589 122.820 0.048 0.000 3.037 665 A HA 0.603 4.940 4.320 0.029 0.000 0.272 665 A C 0.507 178.110 177.584 0.032 0.000 1.723 665 A CA -0.761 51.304 52.037 0.047 0.000 1.413 665 A CB -1.081 17.948 19.000 0.049 0.000 1.112 665 A HN 0.909 nan 8.150 nan 0.000 0.606 666 L N 0.842 122.086 121.223 0.034 0.000 2.301 666 L HA 0.706 5.063 4.340 0.029 0.000 0.278 666 L C -0.347 176.543 176.870 0.034 0.000 1.022 666 L CA -0.751 54.107 54.840 0.030 0.000 0.854 666 L CB 0.755 42.832 42.059 0.031 0.000 1.226 666 L HN 0.460 nan 8.230 nan 0.000 0.429 667 I N 1.093 121.682 120.570 0.031 0.000 2.268 667 I HA 0.462 4.650 4.170 0.029 0.000 0.290 667 I C -2.163 173.972 176.117 0.030 0.000 1.125 667 I CA -1.942 59.376 61.300 0.030 0.000 1.236 667 I CB 0.039 38.056 38.000 0.028 0.000 1.469 667 I HN 0.402 nan 8.210 nan 0.000 0.512 668 P HA -0.049 nan 4.420 nan 0.000 0.241 668 P C 0.769 178.089 177.300 0.033 0.000 1.093 668 P CA 1.239 64.363 63.100 0.040 0.000 0.843 668 P CB -0.163 31.562 31.700 0.041 0.000 0.760 669 G N 0.825 109.646 108.800 0.034 0.000 2.754 669 G HA2 0.089 4.066 3.960 0.029 0.000 0.215 669 G HA3 0.089 4.066 3.960 0.029 0.000 0.215 669 G C -0.492 174.421 174.900 0.023 0.000 1.121 669 G CA -0.174 44.943 45.100 0.028 0.000 0.954 669 G HN 0.748 nan 8.290 nan 0.000 0.511 670 K N -0.488 119.925 120.400 0.022 0.000 3.042 670 K HA 0.413 4.750 4.320 0.029 0.000 0.351 670 K C -2.802 173.807 176.600 0.015 0.000 1.227 670 K CA -0.636 55.661 56.287 0.018 0.000 0.969 670 K CB 0.151 32.662 32.500 0.018 0.000 1.306 670 K HN 0.111 nan 8.250 nan 0.000 0.407 671 P HA 0.229 nan 4.420 nan 0.000 0.270 671 P C -1.060 176.245 177.300 0.008 0.000 1.227 671 P CA -0.279 62.825 63.100 0.008 0.000 0.788 671 P CB 0.596 32.299 31.700 0.005 0.000 0.926 672 A N 2.757 125.579 122.820 0.004 0.000 2.316 672 A HA 0.512 4.850 4.320 0.029 0.000 0.284 672 A C -2.082 175.501 177.584 -0.001 0.000 1.115 672 A CA -1.296 50.743 52.037 0.003 0.000 0.812 672 A CB -0.624 18.373 19.000 -0.004 0.000 1.064 672 A HN 0.429 nan 8.150 nan 0.000 0.489 673 P HA 0.184 nan 4.420 nan 0.000 0.275 673 P C -0.580 176.712 177.300 -0.013 0.000 1.227 673 P CA -0.115 62.987 63.100 0.003 0.000 0.781 673 P CB 0.937 32.648 31.700 0.018 0.000 0.906 674 V N 5.071 124.976 119.914 -0.015 0.000 2.287 674 V HA 0.021 4.158 4.120 0.029 0.000 0.246 674 V C 1.774 177.847 176.094 -0.034 0.000 1.165 674 V CA 0.244 62.525 62.300 -0.031 0.000 1.088 674 V CB -0.586 31.223 31.823 -0.023 0.000 1.242 674 V HN 0.484 nan 8.190 nan 0.000 0.497 675 L N 4.251 125.432 121.223 -0.069 0.000 2.341 675 L HA 0.292 4.649 4.340 0.029 0.000 0.214 675 L C 0.508 177.303 176.870 -0.125 0.000 1.115 675 L CA 1.035 55.834 54.840 -0.069 0.000 0.820 675 L CB 0.101 42.094 42.059 -0.111 0.000 0.944 675 L HN 0.436 nan 8.230 nan 0.000 0.452 676 I N 0.172 120.641 120.570 -0.169 0.000 2.517 676 I HA 0.143 4.330 4.170 0.029 0.000 0.280 676 I C 0.155 176.221 176.117 -0.085 0.000 1.061 676 I CA -0.427 60.784 61.300 -0.148 0.000 1.091 676 I CB 1.773 39.621 38.000 -0.253 0.000 1.205 676 I HN -0.027 nan 8.210 nan 0.000 0.459 677 T N -0.032 114.493 114.554 -0.048 0.000 2.828 677 T HA 0.146 4.513 4.350 0.029 0.000 0.290 677 T C 1.033 175.721 174.700 -0.021 0.000 1.019 677 T CA -0.446 61.636 62.100 -0.030 0.000 1.031 677 T CB 1.844 70.700 68.868 -0.020 0.000 1.001 677 T HN 0.710 nan 8.240 nan 0.000 0.531 678 E N 0.034 120.234 120.200 -0.000 0.000 2.219 678 E HA -0.225 4.143 4.350 0.029 0.000 0.198 678 E C 1.802 178.382 176.600 -0.033 0.000 0.998 678 E CA 1.041 57.462 56.400 0.036 0.000 0.818 678 E CB 0.042 29.791 29.700 0.083 0.000 0.741 678 E HN 0.652 nan 8.360 nan 0.000 0.477 679 E N 0.158 120.331 120.200 -0.044 0.000 2.047 679 E HA -0.171 4.197 4.350 0.029 0.000 0.191 679 E C 2.070 178.626 176.600 -0.073 0.000 0.987 679 E CA 1.168 57.526 56.400 -0.070 0.000 0.799 679 E CB -0.180 29.495 29.700 -0.042 0.000 0.752 679 E HN 0.459 nan 8.360 nan 0.000 0.449 680 M N 0.157 119.730 119.600 -0.045 0.000 2.279 680 M HA -0.123 4.374 4.480 0.029 0.000 0.264 680 M C 2.249 178.527 176.300 -0.037 0.000 1.062 680 M CA 0.819 56.101 55.300 -0.031 0.000 1.099 680 M CB -0.050 32.541 32.600 -0.015 0.000 1.394 680 M HN -0.059 nan 8.290 nan 0.000 0.426 681 V N -0.761 119.128 119.914 -0.041 0.000 2.591 681 V HA -0.168 3.969 4.120 0.029 0.000 0.249 681 V C 2.374 178.429 176.094 -0.066 0.000 1.053 681 V CA 2.026 64.319 62.300 -0.012 0.000 1.068 681 V CB -0.747 31.116 31.823 0.068 0.000 0.689 681 V HN 0.503 nan 8.190 nan 0.000 0.462 682 T N -0.742 113.671 114.554 -0.235 0.000 3.072 682 T HA -0.113 4.254 4.350 0.029 0.000 0.266 682 T C 1.564 176.168 174.700 -0.161 0.000 1.127 682 T CA 1.165 63.031 62.100 -0.390 0.000 1.107 682 T CB -0.183 68.364 68.868 -0.536 0.000 0.910 682 T HN 0.512 nan 8.240 nan 0.000 0.513 683 K N -0.176 120.167 120.400 -0.095 0.000 2.367 683 K HA 0.295 4.633 4.320 0.029 0.000 0.194 683 K C 0.785 177.371 176.600 -0.023 0.000 1.027 683 K CA -0.112 56.145 56.287 -0.051 0.000 1.075 683 K CB 0.273 32.748 32.500 -0.041 0.000 0.845 683 K HN 0.407 nan 8.250 nan 0.000 0.529 684 M N 1.697 121.289 119.600 -0.014 0.000 2.036 684 M HA 0.054 4.551 4.480 0.029 0.000 0.276 684 M C 0.310 176.620 176.300 0.017 0.000 1.262 684 M CA 0.275 55.579 55.300 0.006 0.000 1.097 684 M CB 0.458 33.066 32.600 0.013 0.000 1.386 684 M HN -0.074 nan 8.290 nan 0.000 0.482 685 K N 0.293 120.709 120.400 0.028 0.000 2.110 685 K HA 0.564 4.901 4.320 0.029 0.000 0.263 685 K C -2.857 173.778 176.600 0.058 0.000 0.975 685 K CA -1.971 54.340 56.287 0.039 0.000 0.895 685 K CB 0.295 32.820 32.500 0.041 0.000 1.060 685 K HN 0.149 nan 8.250 nan 0.000 0.448 686 P HA -0.060 nan 4.420 nan 0.000 0.266 686 P C 0.643 177.994 177.300 0.085 0.000 1.193 686 P CA 1.193 64.330 63.100 0.062 0.000 0.770 686 P CB 0.471 32.198 31.700 0.044 0.000 0.836 687 G N 0.962 109.819 108.800 0.095 0.000 2.205 687 G HA2 -0.255 3.722 3.960 0.029 0.000 0.261 687 G HA3 -0.255 3.722 3.960 0.029 0.000 0.261 687 G C 0.548 175.599 174.900 0.251 0.000 0.980 687 G CA 0.182 45.370 45.100 0.147 0.000 0.632 687 G HN 0.598 nan 8.290 nan 0.000 0.533 688 S N -0.833 114.962 115.700 0.159 0.000 2.593 688 S HA 0.571 5.059 4.470 0.029 0.000 0.269 688 S C 0.306 174.938 174.600 0.054 0.000 1.334 688 S CA 0.204 58.458 58.200 0.090 0.000 1.015 688 S CB 1.933 65.154 63.200 0.035 0.000 0.912 688 S HN 0.852 nan 8.310 nan 0.000 0.541 689 V N 2.657 122.552 119.914 -0.031 0.000 2.709 689 V HA 0.493 4.630 4.120 0.029 0.000 0.308 689 V C -0.688 175.379 176.094 -0.045 0.000 1.062 689 V CA -0.525 61.764 62.300 -0.019 0.000 0.901 689 V CB 1.694 33.516 31.823 -0.003 0.000 1.003 689 V HN 0.715 nan 8.190 nan 0.000 0.425 690 I N 5.314 125.862 120.570 -0.037 0.000 2.410 690 I HA 0.496 4.683 4.170 0.029 0.000 0.286 690 I C -0.804 175.279 176.117 -0.057 0.000 1.009 690 I CA -0.354 60.912 61.300 -0.057 0.000 1.111 690 I CB 1.840 39.794 38.000 -0.075 0.000 1.262 690 I HN 0.450 nan 8.210 nan 0.000 0.443 691 I N 5.414 125.956 120.570 -0.046 0.000 2.330 691 I HA 0.177 4.364 4.170 0.029 0.000 0.286 691 I C -0.275 175.813 176.117 -0.047 0.000 1.025 691 I CA -0.247 61.029 61.300 -0.040 0.000 1.197 691 I CB 0.917 38.914 38.000 -0.005 0.000 1.358 691 I HN 0.460 nan 8.210 nan 0.000 0.467 692 D N 7.164 127.526 120.400 -0.063 0.000 2.441 692 D HA 0.202 4.860 4.640 0.029 0.000 0.221 692 D C 0.888 177.169 176.300 -0.033 0.000 1.156 692 D CA -0.095 53.868 54.000 -0.061 0.000 0.896 692 D CB 1.035 41.789 40.800 -0.075 0.000 1.028 692 D HN 0.468 nan 8.370 nan 0.000 0.509 693 L N 2.196 123.412 121.223 -0.012 0.000 2.465 693 L HA 0.016 4.373 4.340 0.029 0.000 0.224 693 L C 1.716 178.589 176.870 0.005 0.000 1.145 693 L CA 0.470 55.315 54.840 0.008 0.000 0.834 693 L CB -0.031 42.042 42.059 0.024 0.000 0.944 693 L HN 0.359 nan 8.230 nan 0.000 0.451 694 A N -0.947 121.868 122.820 -0.008 0.000 2.460 694 A HA 0.115 4.452 4.320 0.029 0.000 0.258 694 A C 1.865 179.440 177.584 -0.014 0.000 1.300 694 A CA -0.003 52.031 52.037 -0.006 0.000 0.913 694 A CB -0.035 18.961 19.000 -0.006 0.000 1.031 694 A HN 0.108 nan 8.150 nan 0.000 0.512 695 V N 0.183 120.085 119.914 -0.019 0.000 2.469 695 V HA -0.225 3.913 4.120 0.029 0.000 0.251 695 V C 2.238 178.323 176.094 -0.015 0.000 1.064 695 V CA 2.664 64.950 62.300 -0.024 0.000 1.066 695 V CB -0.379 31.426 31.823 -0.029 0.000 0.667 695 V HN 0.652 nan 8.190 nan 0.000 0.461 696 E N 1.001 121.195 120.200 -0.009 0.000 2.077 696 E HA -0.113 4.254 4.350 0.029 0.000 0.193 696 E C 1.807 178.404 176.600 -0.006 0.000 0.989 696 E CA 1.493 57.889 56.400 -0.008 0.000 0.800 696 E CB -0.502 29.193 29.700 -0.007 0.000 0.746 696 E HN 0.665 nan 8.360 nan 0.000 0.452 697 A N 0.011 122.830 122.820 -0.003 0.000 2.734 697 A HA 0.479 4.816 4.320 0.029 0.000 0.279 697 A C 1.335 178.916 177.584 -0.004 0.000 1.386 697 A CA 0.762 52.800 52.037 0.000 0.000 0.987 697 A CB -0.498 18.506 19.000 0.007 0.000 1.041 697 A HN 0.275 nan 8.150 nan 0.000 0.569 698 G N -1.026 107.768 108.800 -0.009 0.000 2.527 698 G HA2 0.245 4.223 3.960 0.029 0.000 0.218 698 G HA3 0.245 4.223 3.960 0.029 0.000 0.218 698 G C 1.335 176.222 174.900 -0.021 0.000 1.177 698 G CA 0.430 45.522 45.100 -0.013 0.000 0.695 698 G HN 2.627 nan 8.290 nan 0.000 0.517 699 G N -0.600 108.186 108.800 -0.023 0.000 2.911 699 G HA2 0.107 4.084 3.960 0.029 0.000 0.686 699 G HA3 0.107 4.084 3.960 0.029 0.000 0.686 699 G C 0.106 174.977 174.900 -0.049 0.000 1.136 699 G CA 0.521 45.598 45.100 -0.037 0.000 0.764 699 G HN 1.083 nan 8.290 nan 0.000 0.626 700 N N -0.815 117.844 118.700 -0.068 0.000 2.520 700 N HA 0.083 4.840 4.740 0.029 0.000 0.185 700 N C 0.703 176.135 175.510 -0.130 0.000 1.068 700 N CA 1.185 54.177 53.050 -0.097 0.000 0.911 700 N CB 0.295 38.703 38.487 -0.131 0.000 0.961 700 N HN 0.659 nan 8.380 nan 0.000 0.446 701 C N 1.323 120.556 119.300 -0.113 0.000 2.383 701 C HA 0.322 4.799 4.460 0.029 0.000 0.330 701 C C -1.558 173.393 174.990 -0.066 0.000 1.168 701 C CA -2.043 56.911 59.018 -0.106 0.000 1.374 701 C CB 1.075 28.738 27.740 -0.129 0.000 2.014 701 C HN 0.229 nan 8.230 nan 0.000 0.439 702 P HA -0.135 nan 4.420 nan 0.000 0.222 702 P C 1.169 178.452 177.300 -0.028 0.000 1.142 702 P CA 1.006 64.086 63.100 -0.032 0.000 0.788 702 P CB 0.240 31.927 31.700 -0.023 0.000 0.767 703 L N 0.082 121.287 121.223 -0.030 0.000 2.418 703 L HA 0.071 4.428 4.340 0.029 0.000 0.218 703 L C 1.149 177.996 176.870 -0.039 0.000 1.125 703 L CA 0.620 55.444 54.840 -0.027 0.000 0.835 703 L CB -0.764 41.286 42.059 -0.016 0.000 0.953 703 L HN -0.068 nan 8.230 nan 0.000 0.454 704 S N -0.358 115.314 115.700 -0.047 0.000 2.562 704 S HA 0.230 4.717 4.470 0.029 0.000 0.281 704 S C -0.021 174.553 174.600 -0.045 0.000 1.333 704 S CA -0.531 57.637 58.200 -0.054 0.000 1.052 704 S CB 0.629 63.792 63.200 -0.062 0.000 0.884 704 S HN 0.273 nan 8.310 nan 0.000 0.506 705 E N 2.424 122.597 120.200 -0.046 0.000 2.191 705 E HA 0.323 4.691 4.350 0.029 0.000 0.263 705 E C -2.770 173.810 176.600 -0.034 0.000 0.881 705 E CA -2.566 53.812 56.400 -0.035 0.000 0.757 705 E CB 1.416 31.096 29.700 -0.032 0.000 1.147 705 E HN 0.422 nan 8.360 nan 0.000 0.414 706 P HA -0.082 nan 4.420 nan 0.000 0.253 706 P C 0.550 177.846 177.300 -0.007 0.000 1.159 706 P CA 1.127 64.218 63.100 -0.016 0.000 0.779 706 P CB 0.167 31.860 31.700 -0.012 0.000 0.745 707 G N 2.045 110.847 108.800 0.003 0.000 2.141 707 G HA2 -0.238 3.739 3.960 0.029 0.000 0.242 707 G HA3 -0.238 3.739 3.960 0.029 0.000 0.242 707 G C -0.021 174.894 174.900 0.025 0.000 0.982 707 G CA -0.119 45.000 45.100 0.032 0.000 0.662 707 G HN 0.539 nan 8.290 nan 0.000 0.527 708 K N -0.952 119.434 120.400 -0.023 0.000 2.466 708 K HA 0.761 5.098 4.320 0.029 0.000 0.260 708 K C -0.729 175.819 176.600 -0.087 0.000 1.011 708 K CA -1.082 55.186 56.287 -0.032 0.000 0.871 708 K CB 2.077 34.564 32.500 -0.022 0.000 1.404 708 K HN 0.064 nan 8.250 nan 0.000 0.450 709 I N 2.173 122.704 120.570 -0.065 0.000 2.390 709 I HA 0.211 4.399 4.170 0.029 0.000 0.283 709 I C -0.673 175.417 176.117 -0.045 0.000 1.016 709 I CA -0.973 60.281 61.300 -0.076 0.000 1.151 709 I CB 1.639 39.607 38.000 -0.053 0.000 1.293 709 I HN 0.179 nan 8.210 nan 0.000 0.458 710 V N 7.252 127.135 119.914 -0.052 0.000 2.607 710 V HA 0.283 4.420 4.120 0.029 0.000 0.289 710 V C 0.136 176.202 176.094 -0.046 0.000 1.053 710 V CA -0.525 61.746 62.300 -0.048 0.000 0.996 710 V CB 2.030 33.819 31.823 -0.056 0.000 0.995 710 V HN 0.359 nan 8.190 nan 0.000 0.476 711 V N 5.431 125.315 119.914 -0.050 0.000 2.304 711 V HA 0.496 4.633 4.120 0.029 0.000 0.278 711 V C 0.009 176.048 176.094 -0.093 0.000 1.018 711 V CA -0.603 61.668 62.300 -0.048 0.000 0.814 711 V CB 1.089 32.894 31.823 -0.029 0.000 1.021 711 V HN 0.701 nan 8.190 nan 0.000 0.440 712 K N 2.617 122.942 120.400 -0.126 0.000 2.378 712 K HA 0.482 4.820 4.320 0.029 0.000 0.252 712 K C 0.174 176.628 176.600 -0.243 0.000 0.931 712 K CA -0.692 55.415 56.287 -0.301 0.000 0.794 712 K CB 1.322 33.581 32.500 -0.402 0.000 1.181 712 K HN 0.722 nan 8.250 nan 0.000 0.425 713 H N 0.674 119.741 119.070 -0.004 0.000 2.861 713 H HA -0.233 4.340 4.556 0.029 0.000 0.289 713 H C 0.873 176.203 175.328 0.003 0.000 1.176 713 H CA 1.385 57.432 56.048 -0.002 0.000 1.146 713 H CB -1.457 28.302 29.762 -0.005 0.000 1.330 713 H HN 1.081 nan 8.280 nan 0.000 0.379 714 G N -1.555 107.279 108.800 0.056 0.000 2.179 714 G HA2 -0.297 3.681 3.960 0.029 0.000 0.260 714 G HA3 -0.297 3.681 3.960 0.029 0.000 0.260 714 G C 0.262 175.193 174.900 0.052 0.000 0.977 714 G CA 0.290 45.419 45.100 0.048 0.000 0.641 714 G HN 0.514 nan 8.290 nan 0.000 0.533 715 V N 0.932 120.878 119.914 0.054 0.000 2.472 715 V HA 0.502 4.639 4.120 0.029 0.000 0.290 715 V C 0.381 176.486 176.094 0.020 0.000 1.037 715 V CA -0.732 61.596 62.300 0.048 0.000 0.908 715 V CB 1.746 33.605 31.823 0.060 0.000 0.985 715 V HN 0.296 nan 8.190 nan 0.000 0.454 716 K N 5.170 125.585 120.400 0.025 0.000 2.248 716 K HA 0.529 4.867 4.320 0.029 0.000 0.281 716 K C -0.978 175.614 176.600 -0.013 0.000 1.054 716 K CA -0.460 55.832 56.287 0.008 0.000 0.903 716 K CB 1.046 33.566 32.500 0.032 0.000 1.077 716 K HN 0.409 nan 8.250 nan 0.000 0.474 717 I N 4.178 124.727 120.570 -0.035 0.000 2.306 717 I HA 0.154 4.341 4.170 0.029 0.000 0.288 717 I C -0.079 175.986 176.117 -0.086 0.000 1.036 717 I CA -0.827 60.440 61.300 -0.056 0.000 1.221 717 I CB 0.807 38.775 38.000 -0.055 0.000 1.385 717 I HN 0.257 nan 8.210 nan 0.000 0.472 718 V N 5.555 125.404 119.914 -0.108 0.000 2.406 718 V HA 0.582 4.720 4.120 0.029 0.000 0.272 718 V C 0.958 176.924 176.094 -0.213 0.000 1.043 718 V CA -0.257 61.920 62.300 -0.205 0.000 0.915 718 V CB 1.343 33.048 31.823 -0.197 0.000 0.988 718 V HN 0.944 nan 8.190 nan 0.000 0.466 719 G N 3.111 111.755 108.800 -0.260 0.000 4.956 719 G HA2 0.325 4.303 3.960 0.029 0.000 0.290 719 G HA3 0.325 4.303 3.960 0.029 0.000 0.290 719 G C -0.243 174.590 174.900 -0.112 0.000 1.352 719 G CA -0.459 44.550 45.100 -0.151 0.000 0.983 719 G HN 0.810 nan 8.290 nan 0.000 0.581 720 H N 0.443 119.503 119.070 -0.017 0.000 2.871 720 H HA 0.143 4.715 4.556 0.028 0.000 0.355 720 H C 2.038 177.352 175.328 -0.023 0.000 1.092 720 H CA 0.761 56.796 56.048 -0.021 0.000 1.420 720 H CB 1.630 31.377 29.762 -0.026 0.000 1.400 720 H HN 0.361 nan 8.280 nan 0.000 0.604 721 T N -0.458 114.161 114.554 0.109 0.000 2.684 721 T HA -0.130 4.238 4.350 0.029 0.000 0.253 721 T C 1.145 175.856 174.700 0.018 0.000 1.057 721 T CA 0.414 62.538 62.100 0.039 0.000 1.162 721 T CB -0.014 68.863 68.868 0.016 0.000 0.868 721 T HN 0.410 nan 8.240 nan 0.000 0.409 722 N N 1.794 120.494 118.700 0.000 0.000 2.918 722 N HA 0.263 5.020 4.740 0.029 0.000 0.247 722 N C 0.981 176.481 175.510 -0.017 0.000 1.117 722 N CA -0.095 52.942 53.050 -0.022 0.000 1.005 722 N CB 0.767 39.227 38.487 -0.045 0.000 1.297 722 N HN 0.187 nan 8.380 nan 0.000 0.513 723 V N 3.428 123.346 119.914 0.007 0.000 2.343 723 V HA -0.113 4.024 4.120 0.029 0.000 0.247 723 V C -0.615 175.483 176.094 0.006 0.000 1.051 723 V CA 1.540 63.848 62.300 0.013 0.000 1.036 723 V CB -1.050 30.797 31.823 0.040 0.000 0.654 723 V HN 0.520 nan 8.190 nan 0.000 0.451 724 P HA -0.106 nan 4.420 nan 0.000 0.225 724 P C 1.791 179.086 177.300 -0.010 0.000 1.148 724 P CA 1.405 64.515 63.100 0.017 0.000 0.779 724 P CB 0.042 31.760 31.700 0.030 0.000 0.780 725 S N -0.408 115.271 115.700 -0.034 0.000 2.461 725 S HA 0.008 4.495 4.470 0.029 0.000 0.228 725 S C 1.793 176.360 174.600 -0.055 0.000 1.005 725 S CA 0.358 58.525 58.200 -0.054 0.000 0.942 725 S CB -0.569 62.592 63.200 -0.066 0.000 0.776 725 S HN 0.094 nan 8.310 nan 0.000 0.514 726 R N 0.140 120.607 120.500 -0.054 0.000 2.323 726 R HA 0.115 4.473 4.340 0.029 0.000 0.198 726 R C 0.193 176.474 176.300 -0.031 0.000 0.988 726 R CA 0.492 56.547 56.100 -0.075 0.000 1.041 726 R CB 0.256 30.488 30.300 -0.114 0.000 0.926 726 R HN 0.263 nan 8.270 nan 0.000 0.476 727 V N -0.749 119.161 119.914 -0.005 0.000 2.967 727 V HA 0.216 4.353 4.120 0.029 0.000 0.364 727 V C 1.153 177.245 176.094 -0.004 0.000 1.373 727 V CA 0.064 62.376 62.300 0.019 0.000 1.193 727 V CB 0.733 32.594 31.823 0.063 0.000 1.236 727 V HN 0.176 nan 8.190 nan 0.000 0.582 728 A N 1.253 124.060 122.820 -0.022 0.000 1.958 728 A HA -0.184 4.154 4.320 0.029 0.000 0.221 728 A C 2.294 179.864 177.584 -0.024 0.000 1.178 728 A CA 2.452 54.470 52.037 -0.032 0.000 0.642 728 A CB -0.265 18.708 19.000 -0.046 0.000 0.816 728 A HN 0.875 nan 8.150 nan 0.000 0.453 729 A N -1.469 121.339 122.820 -0.020 0.000 2.121 729 A HA -0.061 4.276 4.320 0.029 0.000 0.218 729 A C 1.678 179.255 177.584 -0.013 0.000 1.154 729 A CA 1.763 53.791 52.037 -0.015 0.000 0.679 729 A CB -0.232 18.758 19.000 -0.016 0.000 0.795 729 A HN 0.456 nan 8.150 nan 0.000 0.458 730 D N -1.448 118.942 120.400 -0.016 0.000 2.431 730 D HA 0.262 4.919 4.640 0.029 0.000 0.227 730 D C 2.142 178.443 176.300 0.002 0.000 1.030 730 D CA 0.935 54.923 54.000 -0.020 0.000 0.897 730 D CB 0.004 40.774 40.800 -0.051 0.000 1.058 730 D HN 0.293 nan 8.370 nan 0.000 0.500 731 A N 0.492 123.317 122.820 0.009 0.000 1.930 731 A HA -0.110 4.227 4.320 0.029 0.000 0.217 731 A C 2.320 179.942 177.584 0.063 0.000 1.175 731 A CA 1.652 53.712 52.037 0.037 0.000 0.627 731 A CB -0.405 18.608 19.000 0.022 0.000 0.815 731 A HN 0.127 nan 8.150 nan 0.000 0.443 732 S N 0.391 116.106 115.700 0.025 0.000 2.348 732 S HA -0.081 4.407 4.470 0.029 0.000 0.221 732 S C -0.241 174.408 174.600 0.082 0.000 1.033 732 S CA 1.755 59.975 58.200 0.033 0.000 1.010 732 S CB -1.205 61.993 63.200 -0.003 0.000 0.891 732 S HN 0.443 nan 8.310 nan 0.000 0.442 733 P HA -0.046 nan 4.420 nan 0.000 0.216 733 P C 1.329 178.662 177.300 0.056 0.000 1.150 733 P CA 0.905 64.037 63.100 0.054 0.000 0.837 733 P CB -0.091 31.627 31.700 0.029 0.000 0.786 734 L N -2.797 118.458 121.223 0.055 0.000 2.056 734 L HA -0.136 4.221 4.340 0.029 0.000 0.207 734 L C 2.375 179.268 176.870 0.037 0.000 1.078 734 L CA 1.333 56.193 54.840 0.034 0.000 0.749 734 L CB -0.848 41.227 42.059 0.028 0.000 0.901 734 L HN -0.053 nan 8.230 nan 0.000 0.433 735 F N 0.916 120.827 119.950 -0.065 0.000 2.134 735 F HA -0.244 4.299 4.527 0.028 0.000 0.299 735 F C 2.514 178.218 175.800 -0.160 0.000 1.097 735 F CA 1.441 59.381 58.000 -0.101 0.000 1.264 735 F CB -0.104 38.849 39.000 -0.078 0.000 1.001 735 F HN 0.004 nan 8.300 nan 0.000 0.479 736 A N -0.489 122.424 122.820 0.154 0.000 1.972 736 A HA -0.231 4.106 4.320 0.029 0.000 0.219 736 A C 2.195 179.735 177.584 -0.074 0.000 1.169 736 A CA 1.840 53.904 52.037 0.044 0.000 0.635 736 A CB -0.676 18.414 19.000 0.151 0.000 0.810 736 A HN 0.443 nan 8.150 nan 0.000 0.446 737 K N -0.554 119.818 120.400 -0.047 0.000 2.243 737 K HA -0.016 4.321 4.320 0.029 0.000 0.201 737 K C 1.652 178.180 176.600 -0.120 0.000 1.051 737 K CA 0.948 57.206 56.287 -0.049 0.000 0.970 737 K CB -0.162 32.329 32.500 -0.015 0.000 0.755 737 K HN 0.649 nan 8.250 nan 0.000 0.465 738 N N 0.414 118.989 118.700 -0.208 0.000 2.120 738 N HA -0.141 4.616 4.740 0.029 0.000 0.188 738 N C 1.661 176.986 175.510 -0.309 0.000 1.024 738 N CA 0.989 53.880 53.050 -0.265 0.000 0.852 738 N CB 0.016 38.257 38.487 -0.411 0.000 1.003 738 N HN 0.061 nan 8.380 nan 0.000 0.424 739 L N 0.354 121.264 121.223 -0.522 0.000 2.017 739 L HA -0.143 4.214 4.340 0.029 0.000 0.208 739 L C 2.325 178.988 176.870 -0.345 0.000 1.073 739 L CA 0.675 55.078 54.840 -0.728 0.000 0.745 739 L CB -0.430 40.598 42.059 -1.717 0.000 0.894 739 L HN 0.250 nan 8.230 nan 0.000 0.432 740 L N 0.249 121.353 121.223 -0.198 0.000 2.046 740 L HA -0.203 4.154 4.340 0.029 0.000 0.208 740 L C 2.277 179.206 176.870 0.099 0.000 1.077 740 L CA 1.766 56.709 54.840 0.172 0.000 0.747 740 L CB -0.739 41.435 42.059 0.191 0.000 0.896 740 L HN 0.234 nan 8.230 nan 0.000 0.432 741 N N -0.624 118.093 118.700 0.028 0.000 2.120 741 N HA -0.248 4.509 4.740 0.029 0.000 0.188 741 N C 1.847 177.391 175.510 0.056 0.000 1.024 741 N CA 1.882 54.948 53.050 0.026 0.000 0.852 741 N CB -0.605 37.882 38.487 -0.001 0.000 1.003 741 N HN 0.528 nan 8.380 nan 0.000 0.424 742 F N 1.186 121.091 119.950 -0.076 0.000 2.186 742 F HA -0.013 4.531 4.527 0.029 0.000 0.299 742 F C 2.114 177.947 175.800 0.055 0.000 1.090 742 F CA 0.755 58.725 58.000 -0.050 0.000 1.307 742 F CB -0.020 38.903 39.000 -0.129 0.000 1.019 742 F HN -0.004 nan 8.300 nan 0.000 0.489 743 L N -0.836 120.428 121.223 0.069 0.000 2.249 743 L HA -0.032 4.325 4.340 0.029 0.000 0.207 743 L C 2.076 178.990 176.870 0.073 0.000 1.090 743 L CA 1.249 56.143 54.840 0.090 0.000 0.802 743 L CB -0.701 41.566 42.059 0.347 0.000 0.947 743 L HN 0.036 nan 8.230 nan 0.000 0.453 744 T N 1.141 115.726 114.554 0.051 0.000 2.699 744 T HA -0.112 4.255 4.350 0.029 0.000 0.268 744 T C -0.611 174.036 174.700 -0.089 0.000 1.036 744 T CA 1.788 63.903 62.100 0.025 0.000 1.147 744 T CB -1.185 67.699 68.868 0.026 0.000 0.862 744 T HN 0.356 nan 8.240 nan 0.000 0.446 745 P HA -0.053 nan 4.420 nan 0.000 0.225 745 P C 0.816 177.808 177.300 -0.514 0.000 1.148 745 P CA 0.949 63.793 63.100 -0.427 0.000 0.779 745 P CB -0.030 31.309 31.700 -0.601 0.000 0.780 746 H N -2.212 116.806 119.070 -0.086 0.000 2.520 746 H HA 0.240 4.813 4.556 0.029 0.000 0.284 746 H C 0.156 175.475 175.328 -0.015 0.000 1.037 746 H CA -0.113 55.892 56.048 -0.072 0.000 1.168 746 H CB 0.271 29.953 29.762 -0.133 0.000 1.497 746 H HN -0.011 nan 8.280 nan 0.000 0.547 747 V N 2.196 122.150 119.914 0.067 0.000 2.439 747 V HA -0.025 4.113 4.120 0.029 0.000 0.282 747 V C 1.398 177.493 176.094 0.003 0.000 1.039 747 V CA -0.257 62.081 62.300 0.063 0.000 0.913 747 V CB 2.333 34.229 31.823 0.121 0.000 0.983 747 V HN 0.295 nan 8.190 nan 0.000 0.460 748 D N 4.335 124.719 120.400 -0.026 0.000 2.110 748 D HA -0.145 4.512 4.640 0.029 0.000 0.202 748 D C 1.898 178.168 176.300 -0.050 0.000 0.975 748 D CA 1.623 55.601 54.000 -0.035 0.000 0.839 748 D CB 0.306 41.081 40.800 -0.041 0.000 0.996 748 D HN 0.864 nan 8.370 nan 0.000 0.464 749 K N -0.947 119.400 120.400 -0.088 0.000 5.503 749 K HA -0.274 4.063 4.320 0.029 0.000 0.447 749 K C 1.058 177.613 176.600 -0.075 0.000 0.396 749 K CA 2.104 58.334 56.287 -0.096 0.000 1.904 749 K CB -2.076 30.393 32.500 -0.053 0.000 0.786 749 K HN 0.099 nan 8.250 nan 0.000 0.639 750 D N 1.019 121.388 120.400 -0.052 0.000 2.219 750 D HA -0.060 4.598 4.640 0.029 0.000 0.205 750 D C 1.897 178.169 176.300 -0.047 0.000 0.970 750 D CA 2.243 56.218 54.000 -0.042 0.000 0.851 750 D CB -0.024 40.758 40.800 -0.030 0.000 0.943 750 D HN 0.778 nan 8.370 nan 0.000 0.488 751 T N -2.929 111.592 114.554 -0.055 0.000 3.044 751 T HA 0.150 4.517 4.350 0.029 0.000 0.260 751 T C 0.595 175.246 174.700 -0.082 0.000 1.019 751 T CA -0.371 61.695 62.100 -0.055 0.000 0.921 751 T CB 0.231 69.074 68.868 -0.043 0.000 1.053 751 T HN -0.071 nan 8.240 nan 0.000 0.533 752 K N 2.071 122.404 120.400 -0.113 0.000 3.278 752 K HA -0.153 4.184 4.320 0.029 0.000 0.270 752 K C -0.212 176.266 176.600 -0.203 0.000 0.955 752 K CA 0.948 57.126 56.287 -0.183 0.000 0.723 752 K CB -2.184 30.218 32.500 -0.162 0.000 1.382 752 K HN 0.838 nan 8.250 nan 0.000 0.461 753 T N -2.504 111.951 114.554 -0.165 0.000 2.903 753 T HA 0.594 4.961 4.350 0.029 0.000 0.299 753 T C -0.802 173.847 174.700 -0.085 0.000 1.093 753 T CA -1.268 60.759 62.100 -0.122 0.000 1.002 753 T CB 1.927 70.758 68.868 -0.061 0.000 1.127 753 T HN 0.125 nan 8.240 nan 0.000 0.488 754 L N 2.489 123.696 121.223 -0.027 0.000 2.292 754 L HA 0.736 5.093 4.340 0.029 0.000 0.284 754 L C -0.861 176.040 176.870 0.053 0.000 1.065 754 L CA -0.349 54.523 54.840 0.053 0.000 0.806 754 L CB 1.274 43.415 42.059 0.137 0.000 1.175 754 L HN 0.664 nan 8.230 nan 0.000 0.431 755 V N 6.401 126.354 119.914 0.065 0.000 2.383 755 V HA 0.266 4.404 4.120 0.029 0.000 0.264 755 V C -0.067 176.055 176.094 0.046 0.000 1.001 755 V CA -0.652 61.678 62.300 0.050 0.000 0.828 755 V CB 0.856 32.705 31.823 0.043 0.000 1.069 755 V HN 0.697 nan 8.190 nan 0.000 0.451 756 M N 2.921 122.492 119.600 -0.048 0.000 2.427 756 M HA 0.132 4.629 4.480 0.029 0.000 0.345 756 M C 0.451 176.636 176.300 -0.192 0.000 1.653 756 M CA 0.403 55.501 55.300 -0.337 0.000 1.138 756 M CB -0.420 31.986 32.600 -0.323 0.000 1.995 756 M HN 0.503 nan 8.290 nan 0.000 0.459 757 K N 4.323 124.657 120.400 -0.111 0.000 2.351 757 K HA 0.073 4.410 4.320 0.029 0.000 0.287 757 K C 0.694 177.277 176.600 -0.027 0.000 1.068 757 K CA -0.149 56.151 56.287 0.023 0.000 0.998 757 K CB 0.241 32.827 32.500 0.143 0.000 0.968 757 K HN 0.680 nan 8.250 nan 0.000 0.464 758 L N 3.465 124.691 121.223 0.005 0.000 2.127 758 L HA -0.220 4.138 4.340 0.029 0.000 0.211 758 L C 1.497 178.393 176.870 0.043 0.000 1.089 758 L CA 1.226 56.086 54.840 0.033 0.000 0.757 758 L CB -0.282 41.803 42.059 0.043 0.000 0.899 758 L HN 0.650 nan 8.230 nan 0.000 0.434 759 E N -0.627 119.596 120.200 0.040 0.000 2.274 759 E HA -0.088 4.279 4.350 0.029 0.000 0.194 759 E C 0.675 177.305 176.600 0.050 0.000 0.996 759 E CA 0.205 56.631 56.400 0.042 0.000 0.840 759 E CB -0.235 29.486 29.700 0.035 0.000 0.772 759 E HN 0.249 nan 8.360 nan 0.000 0.491 760 D N 1.032 121.466 120.400 0.057 0.000 2.487 760 D HA -0.096 4.561 4.640 0.029 0.000 0.243 760 D C 0.788 177.132 176.300 0.074 0.000 1.154 760 D CA 0.327 54.369 54.000 0.071 0.000 0.876 760 D CB 0.780 41.654 40.800 0.125 0.000 1.161 760 D HN 0.118 nan 8.370 nan 0.000 0.478 761 E N 1.569 121.813 120.200 0.073 0.000 2.153 761 E HA -0.185 4.183 4.350 0.029 0.000 0.194 761 E C 1.554 178.223 176.600 0.115 0.000 0.988 761 E CA 1.365 57.815 56.400 0.083 0.000 0.811 761 E CB 0.265 30.003 29.700 0.064 0.000 0.746 761 E HN 0.672 nan 8.360 nan 0.000 0.466 762 T N -2.486 112.151 114.554 0.139 0.000 2.951 762 T HA -0.028 4.339 4.350 0.029 0.000 0.268 762 T C 1.861 176.765 174.700 0.340 0.000 1.073 762 T CA 0.840 63.082 62.100 0.237 0.000 1.134 762 T CB -0.034 69.023 68.868 0.315 0.000 0.884 762 T HN -0.032 nan 8.240 nan 0.000 0.479 763 V N 2.572 122.599 119.914 0.188 0.000 2.302 763 V HA -0.085 4.053 4.120 0.029 0.000 0.243 763 V C 3.192 179.441 176.094 0.260 0.000 1.036 763 V CA 1.789 64.175 62.300 0.144 0.000 1.020 763 V CB -0.806 30.951 31.823 -0.110 0.000 0.657 763 V HN 0.731 nan 8.190 nan 0.000 0.453 764 S N 1.141 116.953 115.700 0.187 0.000 2.402 764 S HA -0.076 4.412 4.470 0.029 0.000 0.229 764 S C 2.011 176.768 174.600 0.262 0.000 1.021 764 S CA 1.421 59.744 58.200 0.205 0.000 0.974 764 S CB -0.731 62.555 63.200 0.144 0.000 0.800 764 S HN 0.543 nan 8.310 nan 0.000 0.484 765 G N 1.465 110.390 108.800 0.208 0.000 2.464 765 G HA2 -0.027 3.950 3.960 0.029 0.000 0.217 765 G HA3 -0.027 3.950 3.960 0.029 0.000 0.217 765 G C 1.599 176.531 174.900 0.054 0.000 1.138 765 G CA 1.208 46.434 45.100 0.210 0.000 0.793 765 G HN 0.716 nan 8.290 nan 0.000 0.539 766 T N -3.125 111.447 114.554 0.031 0.000 3.037 766 T HA 0.076 4.443 4.350 0.029 0.000 0.252 766 T C 1.315 175.941 174.700 -0.122 0.000 1.073 766 T CA 0.035 62.084 62.100 -0.085 0.000 1.091 766 T CB -0.519 68.302 68.868 -0.079 0.000 0.935 766 T HN 0.110 nan 8.240 nan 0.000 0.488 767 C N 3.981 123.297 119.300 0.026 0.000 2.657 767 C HA 0.440 4.917 4.460 0.029 0.000 0.404 767 C C 1.966 176.776 174.990 -0.299 0.000 1.369 767 C CA -0.200 58.740 59.018 -0.131 0.000 1.665 767 C CB -1.027 26.726 27.740 0.022 0.000 2.453 767 C HN 0.526 nan 8.230 nan 0.000 0.599 768 V N 3.306 123.057 119.914 -0.273 0.000 3.621 768 V HA 0.360 4.498 4.120 0.029 0.000 0.263 768 V C 0.744 176.801 176.094 -0.062 0.000 1.272 768 V CA 0.754 62.953 62.300 -0.169 0.000 1.080 768 V CB -0.449 31.283 31.823 -0.151 0.000 0.816 768 V HN 0.878 nan 8.190 nan 0.000 0.451 769 T N 0.535 115.021 114.554 -0.114 0.000 3.159 769 T HA 0.600 4.968 4.350 0.029 0.000 0.343 769 T C -1.351 173.280 174.700 -0.114 0.000 1.364 769 T CA -0.493 61.562 62.100 -0.075 0.000 1.102 769 T CB 2.144 70.978 68.868 -0.057 0.000 1.263 769 T HN 0.624 nan 8.240 nan 0.000 0.477 770 R N 2.934 123.396 120.500 -0.064 0.000 2.604 770 R HA 0.422 4.779 4.340 0.029 0.000 0.270 770 R C -0.877 175.409 176.300 -0.023 0.000 1.052 770 R CA -0.376 55.688 56.100 -0.059 0.000 0.902 770 R CB 1.036 31.306 30.300 -0.050 0.000 1.233 770 R HN 0.766 nan 8.270 nan 0.000 0.455 771 D N 2.560 122.951 120.400 -0.015 0.000 2.792 771 D HA -0.214 4.444 4.640 0.029 0.000 0.231 771 D C 0.632 176.930 176.300 -0.003 0.000 1.160 771 D CA 2.057 56.055 54.000 -0.003 0.000 0.697 771 D CB -0.949 39.854 40.800 0.004 0.000 1.070 771 D HN 1.045 nan 8.370 nan 0.000 0.426 772 G N -1.596 107.200 108.800 -0.007 0.000 2.157 772 G HA2 -0.037 3.941 3.960 0.029 0.000 0.248 772 G HA3 -0.037 3.941 3.960 0.029 0.000 0.248 772 G C 0.250 175.149 174.900 -0.002 0.000 0.979 772 G CA 0.524 45.621 45.100 -0.004 0.000 0.650 772 G HN 1.239 nan 8.290 nan 0.000 0.529 773 A N -0.114 122.704 122.820 -0.003 0.000 2.343 773 A HA 0.795 5.133 4.320 0.029 0.000 0.316 773 A C 0.089 177.675 177.584 0.004 0.000 1.104 773 A CA -0.672 51.366 52.037 0.002 0.000 0.768 773 A CB 0.991 19.995 19.000 0.006 0.000 1.213 773 A HN 0.679 nan 8.150 nan 0.000 0.456 774 I N 3.521 124.097 120.570 0.009 0.000 2.494 774 I HA 0.042 4.229 4.170 0.029 0.000 0.289 774 I C 1.448 177.588 176.117 0.038 0.000 1.106 774 I CA -0.032 61.280 61.300 0.020 0.000 1.369 774 I CB 1.156 39.168 38.000 0.020 0.000 1.410 774 I HN 0.620 nan 8.210 nan 0.000 0.523 775 V N 2.253 122.208 119.914 0.069 0.000 3.354 775 V HA 0.096 4.234 4.120 0.029 0.000 0.258 775 V C 0.454 176.648 176.094 0.168 0.000 1.159 775 V CA 0.701 63.069 62.300 0.114 0.000 1.125 775 V CB -0.784 31.127 31.823 0.147 0.000 0.774 775 V HN 0.650 nan 8.190 nan 0.000 0.464 776 H N 2.138 121.202 119.070 -0.010 0.000 2.489 776 H HA 0.687 5.261 4.556 0.029 0.000 0.343 776 H C -2.617 172.708 175.328 -0.005 0.000 1.086 776 H CA -1.864 54.181 56.048 -0.005 0.000 1.198 776 H CB 1.819 31.577 29.762 -0.007 0.000 1.490 776 H HN 0.252 nan 8.280 nan 0.000 0.504 777 P HA 0.516 nan 4.420 nan 0.000 0.295 777 P C -1.236 176.083 177.300 0.031 0.000 1.354 777 P CA -0.411 62.697 63.100 0.013 0.000 0.814 777 P CB 1.348 33.033 31.700 -0.025 0.000 0.935 780 L N 0.000 121.238 121.223 0.025 0.000 2.949 780 L HA 0.000 4.357 4.340 0.029 0.000 0.249 780 L CA 0.000 54.852 54.840 0.020 0.000 0.813 780 L CB 0.000 42.068 42.059 0.015 0.000 0.961 780 L HN 0.000 nan 8.230 nan 0.000 0.502