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 2as5_1_M DATA FIRST_RESID 392 DATA SEQUENCE ASLPPLEWPL SSQSGSYELR IEVQPKPHHR AHYETEGSRG AVKAPTGGHP DATA SEQUENCE VVQLHGYMEN KPLGLQIFIG TADERILKPH AFYQVHRITG KTVTTTSYEK DATA SEQUENCE IVGNTKVLEI PLEPKNNMRA TIDCAGILKL RNADIELRKG ETDIGRKNTR DATA SEQUENCE VRLVFRVHIP ESSGRIVSLQ TASNPIECSQ RSAHELPMVE RQDTDSCLVY DATA SEQUENCE GGQQMILTGQ NFTSESKVVF TEKTTDGQQI WEMEATVDKD KSQPNMLFVE DATA SEQUENCE IPEYRNKHIR TPVKVNFYVI NGKRKRSQPQ HFTYHPV 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 392 A HA 0.000 nan 4.320 nan 0.000 0.244 392 A C 0.000 177.571 177.584 -0.022 0.000 1.274 392 A CA 0.000 52.046 52.037 0.015 0.000 0.836 392 A CB 0.000 19.009 19.000 0.014 0.000 0.831 393 S N 0.751 116.422 115.700 -0.048 0.000 2.587 393 S HA 0.729 5.199 4.470 -0.001 0.000 0.252 393 S C 0.378 174.915 174.600 -0.106 0.000 1.282 393 S CA 0.134 58.254 58.200 -0.134 0.000 0.977 393 S CB 0.313 63.310 63.200 -0.339 0.000 1.015 393 S HN 1.130 nan 8.310 nan 0.000 0.557 394 L N 0.558 121.695 121.223 -0.144 0.000 2.399 394 L HA 0.318 4.658 4.340 -0.001 0.000 0.266 394 L C -2.783 174.020 176.870 -0.112 0.000 1.516 394 L CA -0.825 53.955 54.840 -0.100 0.000 0.715 394 L CB 1.273 43.281 42.059 -0.085 0.000 0.933 394 L HN 0.558 nan 8.230 nan 0.000 0.524 395 P HA 0.417 nan 4.420 nan 0.000 0.300 395 P C -2.541 174.758 177.300 -0.002 0.000 1.356 395 P CA -1.230 61.835 63.100 -0.058 0.000 0.823 395 P CB 0.977 32.656 31.700 -0.035 0.000 0.934 396 P HA 0.052 nan 4.420 nan 0.000 0.268 396 P C 1.109 178.449 177.300 0.066 0.000 1.205 396 P CA -0.340 62.776 63.100 0.027 0.000 0.771 396 P CB 1.159 32.894 31.700 0.059 0.000 0.858 397 L N 2.261 123.469 121.223 -0.026 0.000 2.079 397 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 397 L C 1.854 178.780 176.870 0.093 0.000 1.081 397 L CA 1.992 56.790 54.840 -0.071 0.000 0.752 397 L CB -1.560 40.323 42.059 -0.292 0.000 0.896 397 L HN 0.391 nan 8.230 nan 0.000 0.433 398 E N -1.797 118.466 120.200 0.105 0.000 2.478 398 E HA -0.117 4.233 4.350 -0.001 0.000 0.198 398 E C 0.576 177.265 176.600 0.148 0.000 1.046 398 E CA 0.020 56.490 56.400 0.118 0.000 0.870 398 E CB -0.118 29.637 29.700 0.091 0.000 0.818 398 E HN 0.290 nan 8.360 nan 0.000 0.527 399 W N 2.496 123.816 121.300 0.033 0.000 2.335 399 W HA 0.228 4.888 4.660 -0.000 0.000 0.306 399 W C -2.336 174.216 176.519 0.055 0.000 1.216 399 W CA -2.571 54.796 57.345 0.037 0.000 1.237 399 W CB 0.580 30.056 29.460 0.028 0.000 1.243 399 W HN -0.035 nan 8.180 nan 0.000 0.493 400 P HA 0.143 nan 4.420 nan 0.000 0.269 400 P C -0.979 176.384 177.300 0.105 0.000 1.211 400 P CA 0.389 63.449 63.100 -0.066 0.000 0.781 400 P CB 0.641 32.223 31.700 -0.198 0.000 0.877 401 L N -0.298 120.991 121.223 0.111 0.000 2.545 401 L HA 0.323 4.663 4.340 -0.001 0.000 0.258 401 L C -0.007 176.924 176.870 0.102 0.000 0.942 401 L CA -0.827 54.103 54.840 0.149 0.000 0.855 401 L CB 2.145 44.315 42.059 0.185 0.000 1.374 401 L HN 0.351 nan 8.230 nan 0.000 0.411 402 S N -0.665 115.095 115.700 0.100 0.000 2.632 402 S HA 0.225 4.695 4.470 -0.001 0.000 0.267 402 S C 0.989 175.639 174.600 0.084 0.000 1.276 402 S CA -0.003 58.244 58.200 0.078 0.000 0.998 402 S CB 1.554 64.799 63.200 0.075 0.000 0.953 402 S HN 0.734 nan 8.310 nan 0.000 0.547 403 S N -0.081 115.660 115.700 0.069 0.000 2.561 403 S HA 0.085 4.555 4.470 -0.001 0.000 0.225 403 S C 0.422 175.069 174.600 0.078 0.000 0.977 403 S CA -0.056 58.185 58.200 0.069 0.000 0.926 403 S CB -0.905 62.325 63.200 0.051 0.000 0.769 403 S HN 0.946 nan 8.310 nan 0.000 0.533 404 Q N -0.865 118.988 119.800 0.087 0.000 2.426 404 Q HA 0.724 5.064 4.340 -0.001 0.000 0.278 404 Q C -1.852 174.215 176.000 0.113 0.000 1.007 404 Q CA -0.919 54.948 55.803 0.107 0.000 0.850 404 Q CB 1.472 30.259 28.738 0.083 0.000 1.427 404 Q HN 0.040 nan 8.270 nan 0.000 0.391 405 S N 0.166 115.954 115.700 0.147 0.000 2.562 405 S HA 0.783 5.253 4.470 -0.001 0.000 0.274 405 S C -0.041 174.625 174.600 0.110 0.000 1.160 405 S CA 0.031 58.307 58.200 0.128 0.000 0.933 405 S CB 1.471 64.761 63.200 0.150 0.000 1.100 405 S HN 1.418 nan 8.310 nan 0.000 0.468 406 G N 2.543 111.361 108.800 0.030 0.000 2.527 406 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.268 406 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.268 406 G C 0.886 175.710 174.900 -0.127 0.000 1.175 406 G CA 0.426 45.483 45.100 -0.070 0.000 0.962 406 G HN 1.262 nan 8.290 nan 0.000 0.560 407 S N -0.395 115.109 115.700 -0.327 0.000 2.593 407 S HA 0.382 4.852 4.470 -0.001 0.000 0.217 407 S C 0.461 174.975 174.600 -0.143 0.000 0.966 407 S CA 0.533 58.585 58.200 -0.248 0.000 0.914 407 S CB -0.254 62.773 63.200 -0.288 0.000 0.776 407 S HN 0.479 nan 8.310 nan 0.000 0.523 408 Y N 2.003 122.361 120.300 0.097 0.000 2.320 408 Y HA 0.671 5.221 4.550 -0.001 0.000 0.324 408 Y C 0.388 176.346 175.900 0.096 0.000 1.190 408 Y CA -1.585 56.585 58.100 0.116 0.000 1.215 408 Y CB 0.581 39.110 38.460 0.116 0.000 1.221 408 Y HN 0.161 nan 8.280 nan 0.000 0.486 409 E N 2.051 122.420 120.200 0.281 0.000 2.291 409 E HA 0.325 4.675 4.350 -0.001 0.000 0.276 409 E C -2.019 174.642 176.600 0.101 0.000 0.896 409 E CA -0.868 55.618 56.400 0.143 0.000 0.774 409 E CB 1.501 31.237 29.700 0.060 0.000 1.227 409 E HN 0.570 nan 8.360 nan 0.000 0.413 410 L N 5.506 126.766 121.223 0.062 0.000 2.449 410 L HA 0.377 4.717 4.340 -0.001 0.000 0.255 410 L C 0.066 176.933 176.870 -0.005 0.000 1.167 410 L CA -0.013 54.843 54.840 0.027 0.000 1.090 410 L CB -0.308 41.772 42.059 0.036 0.000 1.385 410 L HN 0.500 nan 8.230 nan 0.000 0.411 411 R N 2.557 123.035 120.500 -0.037 0.000 2.919 411 R HA 0.277 4.617 4.340 -0.001 0.000 0.284 411 R C -0.048 176.207 176.300 -0.074 0.000 1.104 411 R CA -0.004 56.058 56.100 -0.063 0.000 1.207 411 R CB 0.604 30.844 30.300 -0.100 0.000 1.162 411 R HN 0.594 nan 8.270 nan 0.000 0.561 412 I N 1.434 121.965 120.570 -0.064 0.000 2.901 412 I HA 0.037 4.206 4.170 -0.001 0.000 0.289 412 I C 0.490 176.576 176.117 -0.052 0.000 1.553 412 I CA -0.250 61.005 61.300 -0.076 0.000 0.829 412 I CB 0.337 38.337 38.000 0.000 0.000 1.840 412 I HN 0.579 nan 8.210 nan 0.000 0.606 413 E N 1.640 121.802 120.200 -0.063 0.000 2.024 413 E HA -0.184 4.166 4.350 -0.001 0.000 0.236 413 E C 0.818 177.404 176.600 -0.024 0.000 0.995 413 E CA 1.405 57.782 56.400 -0.038 0.000 0.904 413 E CB -0.551 29.128 29.700 -0.036 0.000 0.823 413 E HN 0.377 nan 8.360 nan 0.000 0.552 414 V N 0.626 120.527 119.914 -0.022 0.000 3.264 414 V HA 0.124 4.243 4.120 -0.001 0.000 0.304 414 V C 0.446 176.544 176.094 0.005 0.000 1.086 414 V CA -0.150 62.146 62.300 -0.008 0.000 1.090 414 V CB 1.018 32.838 31.823 -0.004 0.000 1.112 414 V HN 0.298 nan 8.190 nan 0.000 0.472 415 Q N 1.469 121.277 119.800 0.014 0.000 2.433 415 Q HA 0.533 4.872 4.340 -0.001 0.000 0.279 415 Q C -2.847 173.171 176.000 0.030 0.000 1.105 415 Q CA -1.917 53.906 55.803 0.032 0.000 0.815 415 Q CB 2.503 31.254 28.738 0.021 0.000 1.403 415 Q HN 0.418 nan 8.270 nan 0.000 0.435 416 P HA 0.122 nan 4.420 nan 0.000 0.275 416 P C -1.161 176.142 177.300 0.004 0.000 1.228 416 P CA -0.277 62.840 63.100 0.028 0.000 0.786 416 P CB 0.488 32.211 31.700 0.038 0.000 0.927 417 K N 4.955 125.348 120.400 -0.012 0.000 2.143 417 K HA 0.150 4.470 4.320 -0.001 0.000 0.239 417 K C -1.684 174.911 176.600 -0.009 0.000 1.048 417 K CA -0.929 55.343 56.287 -0.026 0.000 0.867 417 K CB -0.890 31.585 32.500 -0.041 0.000 1.088 417 K HN 0.211 nan 8.250 nan 0.000 0.510 418 P HA -0.112 nan 4.420 nan 0.000 0.215 418 P C -0.195 177.208 177.300 0.173 0.000 1.157 418 P CA 1.350 64.446 63.100 -0.006 0.000 0.856 418 P CB 0.014 31.618 31.700 -0.161 0.000 0.786 419 H N -1.711 117.363 119.070 0.006 0.000 2.499 419 H HA 0.494 5.050 4.556 -0.001 0.000 0.340 419 H C -0.462 174.928 175.328 0.104 0.000 1.148 419 H CA -0.594 55.469 56.048 0.026 0.000 1.215 419 H CB 1.109 30.879 29.762 0.014 0.000 1.529 419 H HN 0.120 nan 8.280 nan 0.000 0.510 420 H N 1.457 120.572 119.070 0.075 0.000 3.288 420 H HA 0.083 4.639 4.556 -0.001 0.000 0.337 420 H C -1.071 174.259 175.328 0.004 0.000 1.363 420 H CA -0.790 55.279 56.048 0.035 0.000 1.641 420 H CB 0.300 30.074 29.762 0.021 0.000 2.077 420 H HN 0.622 nan 8.280 nan 0.000 0.522 421 R N 3.595 124.058 120.500 -0.061 0.000 2.474 421 R HA 0.423 4.763 4.340 -0.001 0.000 0.339 421 R C -0.068 176.084 176.300 -0.247 0.000 1.033 421 R CA 0.444 56.469 56.100 -0.126 0.000 0.997 421 R CB -0.265 30.023 30.300 -0.020 0.000 0.963 421 R HN 0.622 nan 8.270 nan 0.000 0.438 422 A N 4.616 127.281 122.820 -0.258 0.000 2.429 422 A HA 0.053 4.372 4.320 -0.001 0.000 0.242 422 A C -0.150 177.409 177.584 -0.042 0.000 1.088 422 A CA -0.161 51.743 52.037 -0.222 0.000 0.784 422 A CB 0.137 19.081 19.000 -0.094 0.000 1.038 422 A HN 0.950 nan 8.150 nan 0.000 0.501 423 H N -0.533 118.489 119.070 -0.080 0.000 2.492 423 H HA 0.586 5.141 4.556 -0.001 0.000 0.345 423 H C -1.663 173.656 175.328 -0.015 0.000 1.136 423 H CA -0.581 55.470 56.048 0.005 0.000 1.202 423 H CB 0.526 30.255 29.762 -0.056 0.000 1.524 423 H HN 0.509 nan 8.280 nan 0.000 0.506 424 Y N 1.205 121.493 120.300 -0.021 0.000 2.316 424 Y HA 0.060 4.609 4.550 -0.001 0.000 0.324 424 Y C 1.928 177.853 175.900 0.042 0.000 1.267 424 Y CA -0.475 57.589 58.100 -0.059 0.000 1.311 424 Y CB 0.932 39.368 38.460 -0.039 0.000 1.267 424 Y HN 0.708 nan 8.280 nan 0.000 0.516 425 E N -0.170 120.108 120.200 0.130 0.000 2.118 425 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 425 E C 1.149 177.821 176.600 0.119 0.000 0.992 425 E CA 1.744 58.212 56.400 0.113 0.000 0.804 425 E CB -0.217 29.517 29.700 0.056 0.000 0.741 425 E HN 0.712 nan 8.360 nan 0.000 0.458 426 T N -0.312 114.317 114.554 0.125 0.000 3.565 426 T HA 0.047 4.396 4.350 -0.001 0.000 0.248 426 T C 0.002 174.740 174.700 0.064 0.000 1.033 426 T CA -0.075 62.069 62.100 0.074 0.000 0.952 426 T CB -0.640 68.254 68.868 0.044 0.000 1.072 426 T HN 0.315 nan 8.240 nan 0.000 0.609 427 E N -0.940 119.315 120.200 0.093 0.000 2.423 427 E HA 0.586 4.936 4.350 -0.001 0.000 0.280 427 E C 0.121 176.738 176.600 0.028 0.000 1.030 427 E CA -1.370 55.066 56.400 0.060 0.000 0.812 427 E CB 0.444 30.184 29.700 0.067 0.000 1.313 427 E HN 0.105 nan 8.360 nan 0.000 0.456 428 G N 0.527 109.319 108.800 -0.014 0.000 2.732 428 G HA2 0.213 4.173 3.960 -0.001 0.000 0.244 428 G HA3 0.213 4.173 3.960 -0.001 0.000 0.244 428 G C 0.001 174.782 174.900 -0.197 0.000 1.226 428 G CA 0.051 45.109 45.100 -0.071 0.000 0.860 428 G HN 0.434 nan 8.290 nan 0.000 0.583 429 S N -1.222 114.313 115.700 -0.275 0.000 2.576 429 S HA 0.231 4.700 4.470 -0.001 0.000 0.276 429 S C 1.021 175.485 174.600 -0.226 0.000 1.339 429 S CA -0.421 57.481 58.200 -0.498 0.000 1.039 429 S CB 0.616 63.646 63.200 -0.284 0.000 0.902 429 S HN 0.514 nan 8.310 nan 0.000 0.516 430 R N 2.407 122.813 120.500 -0.157 0.000 2.633 430 R HA 0.310 4.649 4.340 -0.001 0.000 0.348 430 R C 1.086 177.475 176.300 0.148 0.000 1.100 430 R CA 0.338 56.472 56.100 0.057 0.000 1.068 430 R CB 0.044 30.423 30.300 0.132 0.000 1.351 430 R HN 1.005 nan 8.270 nan 0.000 0.575 431 G N 0.795 109.653 108.800 0.097 0.000 2.752 431 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.234 431 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.234 431 G C -0.203 174.803 174.900 0.176 0.000 1.367 431 G CA -0.457 44.718 45.100 0.126 0.000 0.879 431 G HN 0.411 nan 8.290 nan 0.000 0.563 432 A N -1.337 121.543 122.820 0.101 0.000 2.259 432 A HA 0.682 5.001 4.320 -0.001 0.000 0.278 432 A C 0.708 178.242 177.584 -0.083 0.000 1.107 432 A CA 0.383 52.455 52.037 0.058 0.000 0.828 432 A CB 0.822 19.813 19.000 -0.015 0.000 1.111 432 A HN 1.860 nan 8.150 nan 0.000 0.498 433 V N 2.322 122.170 119.914 -0.111 0.000 2.387 433 V HA 0.087 4.206 4.120 -0.001 0.000 0.260 433 V C 0.530 176.588 176.094 -0.061 0.000 1.054 433 V CA 0.069 62.197 62.300 -0.286 0.000 0.967 433 V CB -0.283 31.489 31.823 -0.085 0.000 1.036 433 V HN 0.815 nan 8.190 nan 0.000 0.481 434 K N 3.211 123.539 120.400 -0.119 0.000 2.138 434 K HA 0.669 4.989 4.320 -0.001 0.000 0.251 434 K C 0.273 176.838 176.600 -0.059 0.000 1.015 434 K CA -0.232 56.024 56.287 -0.051 0.000 0.917 434 K CB 0.869 33.309 32.500 -0.099 0.000 1.021 434 K HN 0.721 nan 8.250 nan 0.000 0.485 435 A N 1.815 124.582 122.820 -0.087 0.000 2.281 435 A HA 0.367 4.687 4.320 -0.001 0.000 0.329 435 A C -1.958 175.586 177.584 -0.067 0.000 1.122 435 A CA -1.650 50.353 52.037 -0.057 0.000 0.850 435 A CB 0.376 19.346 19.000 -0.050 0.000 1.207 435 A HN 0.454 nan 8.150 nan 0.000 0.495 436 P HA -0.188 nan 4.420 nan 0.000 0.215 436 P C 1.772 179.039 177.300 -0.055 0.000 1.153 436 P CA 2.613 65.682 63.100 -0.052 0.000 0.853 436 P CB -0.185 31.490 31.700 -0.042 0.000 0.788 437 T N -4.174 110.348 114.554 -0.053 0.000 2.635 437 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 437 T C 1.735 176.394 174.700 -0.068 0.000 1.040 437 T CA 2.057 64.125 62.100 -0.053 0.000 1.156 437 T CB -1.152 67.687 68.868 -0.049 0.000 0.863 437 T HN 0.283 nan 8.240 nan 0.000 0.430 438 G N -0.504 108.236 108.800 -0.100 0.000 2.935 438 G HA2 0.198 4.158 3.960 -0.001 0.000 0.213 438 G HA3 0.198 4.158 3.960 -0.001 0.000 0.213 438 G C 0.606 175.377 174.900 -0.216 0.000 0.984 438 G CA 0.123 45.149 45.100 -0.123 0.000 0.790 438 G HN 0.893 nan 8.290 nan 0.000 0.538 439 G N -0.485 108.182 108.800 -0.222 0.000 3.229 439 G HA2 0.542 4.501 3.960 -0.001 0.000 0.165 439 G HA3 0.542 4.501 3.960 -0.001 0.000 0.165 439 G C -0.123 174.415 174.900 -0.602 0.000 1.753 439 G CA 0.042 44.932 45.100 -0.350 0.000 1.054 439 G HN 0.417 nan 8.290 nan 0.000 0.544 440 H N -0.967 118.093 119.070 -0.016 0.000 2.985 440 H HA 0.376 4.931 4.556 -0.001 0.000 0.360 440 H C -2.348 172.973 175.328 -0.011 0.000 1.221 440 H CA -1.296 54.743 56.048 -0.015 0.000 1.121 440 H CB 1.398 31.155 29.762 -0.009 0.000 1.854 440 H HN 0.127 nan 8.280 nan 0.000 0.551 441 P HA 0.084 nan 4.420 nan 0.000 0.271 441 P C -0.713 176.599 177.300 0.020 0.000 1.238 441 P CA -0.112 63.032 63.100 0.073 0.000 0.794 441 P CB 0.671 32.448 31.700 0.127 0.000 0.959 442 V N 0.285 120.167 119.914 -0.053 0.000 2.852 442 V HA 0.389 4.509 4.120 -0.001 0.000 0.300 442 V C -0.385 175.591 176.094 -0.197 0.000 1.205 442 V CA -0.697 61.541 62.300 -0.104 0.000 0.940 442 V CB 2.103 33.897 31.823 -0.049 0.000 1.047 442 V HN 0.464 nan 8.190 nan 0.000 0.429 443 V N 2.262 122.007 119.914 -0.282 0.000 2.735 443 V HA 0.918 5.038 4.120 -0.001 0.000 0.310 443 V C -0.873 175.114 176.094 -0.177 0.000 1.061 443 V CA -0.421 61.685 62.300 -0.323 0.000 0.913 443 V CB 1.796 33.235 31.823 -0.640 0.000 1.005 443 V HN 1.058 nan 8.190 nan 0.000 0.428 444 Q N 3.084 122.821 119.800 -0.106 0.000 2.315 444 Q HA 0.614 4.954 4.340 -0.001 0.000 0.273 444 Q C -1.573 174.446 176.000 0.031 0.000 1.053 444 Q CA -0.747 55.044 55.803 -0.020 0.000 0.817 444 Q CB 2.906 31.663 28.738 0.032 0.000 1.326 444 Q HN 0.984 nan 8.270 nan 0.000 0.423 445 L N 1.801 123.062 121.223 0.064 0.000 2.777 445 L HA 0.287 4.627 4.340 -0.001 0.000 0.195 445 L C 0.212 177.255 176.870 0.290 0.000 1.190 445 L CA 0.238 55.147 54.840 0.116 0.000 0.933 445 L CB 0.370 42.465 42.059 0.060 0.000 1.758 445 L HN 0.925 nan 8.230 nan 0.000 0.515 446 H N -2.146 117.005 119.070 0.134 0.000 1.813 446 H HA 0.128 4.684 4.556 -0.001 0.000 0.130 446 H C 1.191 176.643 175.328 0.207 0.000 1.170 446 H CA 0.325 56.458 56.048 0.141 0.000 1.074 446 H CB -0.425 29.400 29.762 0.105 0.000 0.605 446 H HN 0.566 nan 8.280 nan 0.000 0.260 447 G N -0.294 108.759 108.800 0.421 0.000 2.625 447 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.214 447 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.214 447 G C -0.094 175.146 174.900 0.566 0.000 1.132 447 G CA 0.210 45.543 45.100 0.389 0.000 0.782 447 G HN 0.301 nan 8.290 nan 0.000 0.538 448 Y N 1.599 122.122 120.300 0.372 0.000 2.624 448 Y HA 0.326 4.875 4.550 -0.001 0.000 0.354 448 Y C 0.961 176.931 175.900 0.115 0.000 1.051 448 Y CA -0.702 57.525 58.100 0.211 0.000 1.377 448 Y CB 0.676 39.140 38.460 0.007 0.000 1.168 448 Y HN -0.022 nan 8.280 nan 0.000 0.525 449 M N 3.257 122.776 119.600 -0.135 0.000 2.346 449 M HA 0.153 4.633 4.480 -0.001 0.000 0.280 449 M C 0.158 176.301 176.300 -0.262 0.000 1.075 449 M CA 0.086 55.298 55.300 -0.145 0.000 0.989 449 M CB -0.287 32.270 32.600 -0.071 0.000 1.447 449 M HN 0.459 nan 8.290 nan 0.000 0.511 450 E N 1.349 121.210 120.200 -0.567 0.000 2.620 450 E HA 0.180 4.530 4.350 -0.001 0.000 0.255 450 E C -0.022 176.389 176.600 -0.314 0.000 1.346 450 E CA -0.212 55.914 56.400 -0.457 0.000 1.013 450 E CB 0.879 30.223 29.700 -0.593 0.000 1.131 450 E HN 0.034 nan 8.360 nan 0.000 0.608 451 N N 1.094 119.712 118.700 -0.138 0.000 2.696 451 N HA 0.155 4.894 4.740 -0.001 0.000 0.246 451 N C -1.418 174.127 175.510 0.058 0.000 1.057 451 N CA -0.058 52.982 53.050 -0.016 0.000 0.867 451 N CB 0.375 38.854 38.487 -0.014 0.000 1.141 451 N HN 0.376 nan 8.380 nan 0.000 0.517 452 K N 3.170 123.673 120.400 0.171 0.000 2.594 452 K HA 0.287 4.606 4.320 -0.001 0.000 0.262 452 K C -3.024 173.704 176.600 0.214 0.000 0.954 452 K CA -0.868 55.525 56.287 0.175 0.000 0.917 452 K CB 1.559 34.163 32.500 0.173 0.000 1.343 452 K HN 0.140 nan 8.250 nan 0.000 0.428 453 P HA 0.105 nan 4.420 nan 0.000 0.269 453 P C -1.010 176.272 177.300 -0.030 0.000 1.211 453 P CA -0.096 63.026 63.100 0.037 0.000 0.781 453 P CB 0.481 32.196 31.700 0.023 0.000 0.877 454 L N 0.495 121.659 121.223 -0.098 0.000 2.422 454 L HA 0.524 4.863 4.340 -0.001 0.000 0.264 454 L C 0.548 177.365 176.870 -0.088 0.000 0.984 454 L CA -0.923 53.824 54.840 -0.155 0.000 0.819 454 L CB 2.256 44.102 42.059 -0.355 0.000 1.330 454 L HN 0.398 nan 8.230 nan 0.000 0.410 455 G N 3.463 112.232 108.800 -0.051 0.000 2.365 455 G HA2 0.335 4.295 3.960 -0.001 0.000 0.293 455 G HA3 0.335 4.295 3.960 -0.001 0.000 0.293 455 G C -0.519 174.351 174.900 -0.049 0.000 1.128 455 G CA -0.249 44.844 45.100 -0.012 0.000 0.971 455 G HN 0.390 nan 8.290 nan 0.000 0.422 456 L N 3.876 125.081 121.223 -0.030 0.000 2.259 456 L HA 0.348 4.688 4.340 -0.001 0.000 0.288 456 L C 0.268 177.164 176.870 0.043 0.000 1.051 456 L CA -0.298 54.530 54.840 -0.020 0.000 0.824 456 L CB 0.574 42.616 42.059 -0.028 0.000 1.206 456 L HN 0.546 nan 8.230 nan 0.000 0.429 457 Q N 4.503 124.327 119.800 0.039 0.000 2.471 457 Q HA 0.515 4.854 4.340 -0.001 0.000 0.223 457 Q C -0.958 175.163 176.000 0.201 0.000 1.045 457 Q CA 0.039 55.897 55.803 0.091 0.000 0.956 457 Q CB 1.682 30.454 28.738 0.057 0.000 1.249 457 Q HN 0.651 nan 8.270 nan 0.000 0.549 458 I N 1.577 122.265 120.570 0.197 0.000 2.667 458 I HA 0.344 4.514 4.170 -0.001 0.000 0.288 458 I C -1.327 174.909 176.117 0.198 0.000 1.267 458 I CA -0.686 60.689 61.300 0.124 0.000 1.055 458 I CB 1.179 39.245 38.000 0.109 0.000 1.294 458 I HN 0.494 nan 8.210 nan 0.000 0.429 459 F N 5.450 125.319 119.950 -0.136 0.000 2.641 459 F HA 0.655 5.182 4.527 -0.000 0.000 0.308 459 F C -1.326 174.409 175.800 -0.110 0.000 1.105 459 F CA -1.277 56.669 58.000 -0.090 0.000 0.964 459 F CB 0.855 39.821 39.000 -0.057 0.000 1.294 459 F HN 0.031 nan 8.300 nan 0.000 0.442 460 I N 2.958 123.528 120.570 0.000 0.000 2.436 460 I HA 0.381 4.551 4.170 -0.001 0.000 0.289 460 I C 0.830 176.933 176.117 -0.024 0.000 1.083 460 I CA 0.058 61.308 61.300 -0.084 0.000 1.372 460 I CB 0.124 38.129 38.000 0.008 0.000 1.408 460 I HN 0.898 nan 8.210 nan 0.000 0.516 461 G N 4.319 113.011 108.800 -0.179 0.000 2.491 461 G HA2 0.404 4.364 3.960 -0.001 0.000 0.327 461 G HA3 0.404 4.364 3.960 -0.001 0.000 0.327 461 G C -0.122 174.814 174.900 0.060 0.000 1.189 461 G CA -0.333 44.729 45.100 -0.062 0.000 0.956 461 G HN 0.515 nan 8.290 nan 0.000 0.491 462 T N -1.326 113.280 114.554 0.087 0.000 2.813 462 T HA 0.430 4.779 4.350 -0.001 0.000 0.297 462 T C 0.923 175.637 174.700 0.022 0.000 1.036 462 T CA 0.652 62.792 62.100 0.067 0.000 1.044 462 T CB 0.856 69.693 68.868 -0.051 0.000 0.993 462 T HN 1.106 nan 8.240 nan 0.000 0.535 463 A N 2.442 125.275 122.820 0.023 0.000 2.592 463 A HA 0.368 4.687 4.320 -0.001 0.000 0.290 463 A C 0.186 177.758 177.584 -0.020 0.000 0.998 463 A CA -0.263 51.769 52.037 -0.009 0.000 0.983 463 A CB -0.120 18.870 19.000 -0.017 0.000 1.240 463 A HN 0.886 nan 8.150 nan 0.000 0.535 464 D N -0.163 120.219 120.400 -0.030 0.000 2.376 464 D HA 0.175 4.814 4.640 -0.001 0.000 0.268 464 D C 1.341 177.622 176.300 -0.030 0.000 1.252 464 D CA 0.152 54.131 54.000 -0.036 0.000 1.041 464 D CB 0.371 41.142 40.800 -0.048 0.000 1.109 464 D HN 0.122 nan 8.370 nan 0.000 0.552 465 E N 0.394 120.577 120.200 -0.029 0.000 2.007 465 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 465 E C 0.462 177.051 176.600 -0.019 0.000 0.999 465 E CA 0.748 57.136 56.400 -0.020 0.000 0.811 465 E CB -0.810 28.880 29.700 -0.017 0.000 0.762 465 E HN 0.464 nan 8.360 nan 0.000 0.450 466 R N 1.521 122.007 120.500 -0.024 0.000 2.840 466 R HA 0.011 4.351 4.340 -0.001 0.000 0.272 466 R C 1.449 177.733 176.300 -0.027 0.000 0.975 466 R CA 0.368 56.452 56.100 -0.026 0.000 1.132 466 R CB -0.476 29.807 30.300 -0.028 0.000 1.024 466 R HN 0.390 nan 8.270 nan 0.000 0.455 467 I N -1.179 119.372 120.570 -0.032 0.000 3.427 467 I HA -0.022 4.147 4.170 -0.001 0.000 0.272 467 I C 0.337 176.440 176.117 -0.024 0.000 1.285 467 I CA -0.436 60.844 61.300 -0.034 0.000 1.300 467 I CB 0.112 38.079 38.000 -0.054 0.000 1.378 467 I HN 0.290 nan 8.210 nan 0.000 0.634 468 L N 3.182 124.396 121.223 -0.016 0.000 2.397 468 L HA 0.383 4.722 4.340 -0.001 0.000 0.271 468 L C -0.134 176.757 176.870 0.036 0.000 1.148 468 L CA 0.489 55.331 54.840 0.004 0.000 0.825 468 L CB 0.283 42.344 42.059 0.004 0.000 1.117 468 L HN 0.918 nan 8.230 nan 0.000 0.456 469 K N 3.379 123.816 120.400 0.061 0.000 2.610 469 K HA 0.546 4.865 4.320 -0.001 0.000 0.278 469 K C -2.999 173.694 176.600 0.155 0.000 0.964 469 K CA -1.736 54.615 56.287 0.106 0.000 0.859 469 K CB 1.135 33.665 32.500 0.050 0.000 1.434 469 K HN 0.148 nan 8.250 nan 0.000 0.410 470 P HA -0.100 nan 4.420 nan 0.000 0.262 470 P C -1.083 176.336 177.300 0.198 0.000 1.182 470 P CA 0.183 63.441 63.100 0.263 0.000 0.761 470 P CB 0.163 31.968 31.700 0.175 0.000 0.795 471 H N 4.021 123.181 119.070 0.150 0.000 3.067 471 H HA 0.224 4.779 4.556 -0.001 0.000 0.265 471 H C 1.215 176.636 175.328 0.155 0.000 1.234 471 H CA -0.157 56.000 56.048 0.181 0.000 1.452 471 H CB 0.118 30.015 29.762 0.225 0.000 1.527 471 H HN 0.424 nan 8.280 nan 0.000 0.486 472 A N 4.363 127.325 122.820 0.236 0.000 2.245 472 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 472 A C 1.199 178.668 177.584 -0.192 0.000 1.171 472 A CA 0.944 52.966 52.037 -0.026 0.000 0.688 472 A CB -0.628 18.245 19.000 -0.211 0.000 0.781 472 A HN 0.597 nan 8.150 nan 0.000 0.479 473 F N -2.947 117.144 119.950 0.236 0.000 2.695 473 F HA 0.331 4.858 4.527 -0.000 0.000 0.303 473 F C -0.187 175.205 175.800 -0.680 0.000 1.091 473 F CA -0.071 57.830 58.000 -0.165 0.000 1.300 473 F CB 0.267 39.200 39.000 -0.113 0.000 1.071 473 F HN 0.127 nan 8.300 nan 0.000 0.578 474 Y N -0.161 120.111 120.300 -0.046 0.000 2.504 474 Y HA 0.552 5.102 4.550 -0.001 0.000 0.344 474 Y C -0.392 175.461 175.900 -0.077 0.000 1.023 474 Y CA -1.353 56.650 58.100 -0.161 0.000 1.020 474 Y CB 1.559 39.845 38.460 -0.291 0.000 1.282 474 Y HN -0.266 nan 8.280 nan 0.000 0.454 475 Q N 1.309 121.138 119.800 0.048 0.000 2.394 475 Q HA 0.428 4.768 4.340 -0.001 0.000 0.273 475 Q C -1.059 174.990 176.000 0.082 0.000 1.089 475 Q CA -1.030 54.806 55.803 0.055 0.000 0.812 475 Q CB 3.329 32.075 28.738 0.013 0.000 1.353 475 Q HN 0.589 nan 8.270 nan 0.000 0.438 476 V N 3.061 123.030 119.914 0.093 0.000 2.614 476 V HA 0.108 4.228 4.120 -0.001 0.000 0.291 476 V C -0.454 175.724 176.094 0.140 0.000 1.049 476 V CA 0.077 62.439 62.300 0.103 0.000 1.038 476 V CB 0.629 32.498 31.823 0.077 0.000 0.980 476 V HN 0.675 nan 8.190 nan 0.000 0.481 477 H N 7.458 126.577 119.070 0.081 0.000 2.587 477 H HA 0.370 4.926 4.556 -0.001 0.000 0.325 477 H C 0.043 175.432 175.328 0.102 0.000 1.012 477 H CA -0.838 55.277 56.048 0.112 0.000 1.213 477 H CB 0.796 30.688 29.762 0.217 0.000 1.431 477 H HN 0.807 nan 8.280 nan 0.000 0.492 478 R N 5.661 125.951 120.500 -0.350 0.000 2.449 478 R HA 0.223 4.562 4.340 -0.001 0.000 0.296 478 R C -0.549 175.569 176.300 -0.302 0.000 1.047 478 R CA -0.030 55.925 56.100 -0.240 0.000 1.018 478 R CB 0.161 30.363 30.300 -0.163 0.000 0.962 478 R HN 0.540 nan 8.270 nan 0.000 0.428 479 I N 3.576 124.095 120.570 -0.086 0.000 2.562 479 I HA 0.393 4.563 4.170 -0.001 0.000 0.301 479 I C 0.082 176.187 176.117 -0.021 0.000 1.003 479 I CA -0.726 60.565 61.300 -0.014 0.000 1.127 479 I CB 2.264 40.294 38.000 0.050 0.000 1.304 479 I HN 0.781 nan 8.210 nan 0.000 0.446 480 T N 0.509 115.059 114.554 -0.008 0.000 2.812 480 T HA 0.819 5.169 4.350 -0.001 0.000 0.294 480 T C 0.133 174.834 174.700 0.001 0.000 1.159 480 T CA -0.131 61.964 62.100 -0.007 0.000 1.008 480 T CB 1.624 70.487 68.868 -0.009 0.000 1.289 480 T HN 1.204 nan 8.240 nan 0.000 0.514 481 G N 1.519 110.319 108.800 -0.001 0.000 2.514 481 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.265 481 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.265 481 G C 0.705 175.607 174.900 0.004 0.000 1.150 481 G CA 1.020 46.122 45.100 0.003 0.000 0.959 481 G HN 1.102 nan 8.290 nan 0.000 0.556 482 K N -0.641 119.763 120.400 0.007 0.000 1.984 482 K HA -0.233 4.086 4.320 -0.001 0.000 0.234 482 K C 1.974 178.581 176.600 0.012 0.000 0.986 482 K CA 2.971 59.264 56.287 0.010 0.000 1.041 482 K CB -0.989 31.519 32.500 0.013 0.000 0.708 482 K HN 0.801 nan 8.250 nan 0.000 0.493 483 T N 1.288 115.851 114.554 0.016 0.000 3.624 483 T HA 0.294 4.644 4.350 -0.001 0.000 0.231 483 T C -1.154 173.547 174.700 0.002 0.000 0.865 483 T CA -0.467 61.646 62.100 0.022 0.000 0.926 483 T CB -0.566 68.325 68.868 0.038 0.000 1.189 483 T HN 0.136 nan 8.240 nan 0.000 0.640 484 V N 1.865 121.773 119.914 -0.009 0.000 2.777 484 V HA 0.420 4.540 4.120 -0.001 0.000 0.306 484 V C 0.743 176.824 176.094 -0.023 0.000 1.112 484 V CA -0.735 61.545 62.300 -0.034 0.000 0.917 484 V CB 2.127 33.930 31.823 -0.032 0.000 1.018 484 V HN 0.543 nan 8.190 nan 0.000 0.426 485 T N -1.228 113.308 114.554 -0.031 0.000 3.182 485 T HA 0.220 4.569 4.350 -0.001 0.000 0.277 485 T C 0.243 174.933 174.700 -0.017 0.000 1.013 485 T CA -0.154 61.938 62.100 -0.015 0.000 0.900 485 T CB 0.103 68.970 68.868 -0.003 0.000 1.098 485 T HN 0.535 nan 8.240 nan 0.000 0.543 486 T N 3.390 117.929 114.554 -0.025 0.000 2.864 486 T HA 0.449 4.799 4.350 -0.001 0.000 0.299 486 T C 0.020 174.717 174.700 -0.005 0.000 1.011 486 T CA -0.606 61.484 62.100 -0.016 0.000 0.975 486 T CB 1.262 70.116 68.868 -0.025 0.000 0.962 486 T HN 0.522 nan 8.240 nan 0.000 0.448 487 T N 1.682 116.238 114.554 0.003 0.000 2.867 487 T HA 0.370 4.719 4.350 -0.001 0.000 0.297 487 T C 0.397 175.116 174.700 0.031 0.000 0.989 487 T CA -0.750 61.358 62.100 0.012 0.000 1.159 487 T CB 0.058 68.931 68.868 0.009 0.000 0.928 487 T HN 0.536 nan 8.240 nan 0.000 0.538 488 S N 3.164 118.889 115.700 0.042 0.000 2.526 488 S HA 0.520 4.990 4.470 -0.001 0.000 0.293 488 S C -1.110 173.573 174.600 0.138 0.000 1.092 488 S CA -1.118 57.125 58.200 0.072 0.000 0.980 488 S CB 1.351 64.574 63.200 0.038 0.000 1.048 488 S HN 0.868 nan 8.310 nan 0.000 0.483 489 Y N 1.291 121.588 120.300 -0.006 0.000 2.377 489 Y HA 0.519 5.068 4.550 -0.001 0.000 0.339 489 Y C -0.359 175.539 175.900 -0.004 0.000 1.011 489 Y CA -0.752 57.344 58.100 -0.006 0.000 1.093 489 Y CB 1.273 39.732 38.460 -0.002 0.000 1.201 489 Y HN 0.894 nan 8.280 nan 0.000 0.455 490 E N 6.861 127.089 120.200 0.047 0.000 2.149 490 E HA 0.252 4.602 4.350 -0.001 0.000 0.255 490 E C -1.179 175.267 176.600 -0.256 0.000 0.888 490 E CA -0.520 55.799 56.400 -0.135 0.000 0.742 490 E CB 0.994 30.677 29.700 -0.028 0.000 1.164 490 E HN 0.741 nan 8.360 nan 0.000 0.422 491 K N 2.843 123.005 120.400 -0.396 0.000 2.836 491 K HA 0.620 4.940 4.320 -0.001 0.000 0.300 491 K C -0.200 176.308 176.600 -0.153 0.000 1.004 491 K CA -0.706 55.396 56.287 -0.308 0.000 1.140 491 K CB 0.744 33.031 32.500 -0.356 0.000 1.458 491 K HN 0.518 nan 8.250 nan 0.000 0.550 492 I N 0.175 120.671 120.570 -0.124 0.000 2.767 492 I HA 0.111 4.280 4.170 -0.001 0.000 0.281 492 I C -2.095 173.970 176.117 -0.087 0.000 1.532 492 I CA -0.619 60.629 61.300 -0.088 0.000 1.103 492 I CB 1.251 39.216 38.000 -0.058 0.000 1.466 492 I HN 0.133 nan 8.210 nan 0.000 0.421 493 V N 8.136 127.989 119.914 -0.102 0.000 2.407 493 V HA 0.792 4.912 4.120 -0.001 0.000 0.291 493 V C 0.993 177.034 176.094 -0.088 0.000 1.018 493 V CA 0.612 62.851 62.300 -0.101 0.000 0.842 493 V CB 0.435 32.174 31.823 -0.140 0.000 0.996 493 V HN 1.178 nan 8.190 nan 0.000 0.426 494 G N 5.781 114.542 108.800 -0.065 0.000 2.846 494 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.317 494 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.317 494 G C 0.469 175.338 174.900 -0.053 0.000 1.210 494 G CA 1.169 46.236 45.100 -0.054 0.000 0.972 494 G HN 0.778 nan 8.290 nan 0.000 0.567 495 N N 0.242 118.909 118.700 -0.056 0.000 2.143 495 N HA 0.354 5.093 4.740 -0.001 0.000 0.222 495 N C -0.347 175.134 175.510 -0.049 0.000 1.264 495 N CA 0.629 53.646 53.050 -0.055 0.000 0.897 495 N CB 1.294 39.744 38.487 -0.063 0.000 1.092 495 N HN 0.479 nan 8.380 nan 0.000 0.516 496 T N 0.848 115.370 114.554 -0.054 0.000 2.767 496 T HA 0.246 4.596 4.350 -0.001 0.000 0.284 496 T C -0.021 174.650 174.700 -0.049 0.000 0.973 496 T CA -0.421 61.656 62.100 -0.038 0.000 0.996 496 T CB 1.309 70.141 68.868 -0.059 0.000 0.927 496 T HN -0.068 nan 8.240 nan 0.000 0.456 497 K N 2.974 123.368 120.400 -0.010 0.000 2.298 497 K HA 0.456 4.776 4.320 -0.001 0.000 0.280 497 K C -1.067 175.534 176.600 0.001 0.000 1.032 497 K CA -0.275 56.003 56.287 -0.014 0.000 0.958 497 K CB 0.441 32.946 32.500 0.008 0.000 0.978 497 K HN 0.319 nan 8.250 nan 0.000 0.472 498 V N 5.423 125.310 119.914 -0.045 0.000 2.656 498 V HA 0.390 4.509 4.120 -0.001 0.000 0.307 498 V C -1.239 174.818 176.094 -0.062 0.000 1.051 498 V CA -1.051 61.232 62.300 -0.028 0.000 0.893 498 V CB 1.583 33.343 31.823 -0.104 0.000 0.999 498 V HN 0.659 nan 8.190 nan 0.000 0.426 499 L N 4.023 125.243 121.223 -0.005 0.000 2.277 499 L HA 0.536 4.876 4.340 -0.001 0.000 0.284 499 L C 0.006 176.875 176.870 -0.002 0.000 1.028 499 L CA 0.140 54.969 54.840 -0.018 0.000 0.835 499 L CB 1.133 43.205 42.059 0.022 0.000 1.215 499 L HN 0.793 nan 8.230 nan 0.000 0.425 500 E N 5.056 125.225 120.200 -0.053 0.000 2.167 500 E HA 0.342 4.691 4.350 -0.001 0.000 0.284 500 E C -0.971 175.675 176.600 0.076 0.000 1.016 500 E CA -0.543 55.861 56.400 0.006 0.000 0.817 500 E CB 0.711 30.393 29.700 -0.030 0.000 1.080 500 E HN 0.472 nan 8.360 nan 0.000 0.397 501 I N 6.491 127.101 120.570 0.065 0.000 2.562 501 I HA 0.395 4.565 4.170 -0.001 0.000 0.301 501 I C -2.255 173.883 176.117 0.036 0.000 1.003 501 I CA -2.814 58.519 61.300 0.054 0.000 1.127 501 I CB 1.398 39.424 38.000 0.044 0.000 1.304 501 I HN 0.479 nan 8.210 nan 0.000 0.446 502 P HA 0.412 nan 4.420 nan 0.000 0.292 502 P C -1.221 176.073 177.300 -0.011 0.000 1.283 502 P CA -0.549 62.556 63.100 0.009 0.000 0.835 502 P CB 1.629 33.338 31.700 0.015 0.000 1.017 503 L N 3.020 124.226 121.223 -0.030 0.000 2.294 503 L HA 0.410 4.750 4.340 -0.001 0.000 0.283 503 L C 0.580 177.439 176.870 -0.018 0.000 1.015 503 L CA -0.284 54.534 54.840 -0.037 0.000 0.831 503 L CB 1.128 43.144 42.059 -0.073 0.000 1.217 503 L HN 0.275 nan 8.230 nan 0.000 0.420 504 E N 4.409 124.612 120.200 0.005 0.000 2.171 504 E HA 0.258 4.607 4.350 -0.001 0.000 0.271 504 E C -1.872 174.755 176.600 0.045 0.000 0.916 504 E CA -1.844 54.572 56.400 0.027 0.000 0.774 504 E CB 2.134 31.846 29.700 0.020 0.000 1.128 504 E HN 0.282 nan 8.360 nan 0.000 0.403 505 P HA -0.257 nan 4.420 nan 0.000 0.218 505 P C 0.626 177.951 177.300 0.042 0.000 1.147 505 P CA 1.451 64.597 63.100 0.077 0.000 0.827 505 P CB 0.204 31.954 31.700 0.083 0.000 0.778 506 K N -0.882 119.537 120.400 0.032 0.000 2.032 506 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 506 K C 1.110 177.720 176.600 0.018 0.000 1.048 506 K CA 1.286 57.585 56.287 0.021 0.000 0.927 506 K CB -0.468 32.042 32.500 0.017 0.000 0.712 506 K HN 0.247 nan 8.250 nan 0.000 0.441 507 N N 0.746 119.458 118.700 0.019 0.000 2.251 507 N HA -0.022 4.718 4.740 -0.001 0.000 0.217 507 N C -0.530 174.993 175.510 0.020 0.000 1.124 507 N CA 0.093 53.153 53.050 0.016 0.000 0.843 507 N CB 0.256 38.749 38.487 0.011 0.000 1.024 507 N HN 0.301 nan 8.380 nan 0.000 0.501 508 N N 1.424 120.141 118.700 0.028 0.000 2.783 508 N HA -0.185 4.555 4.740 -0.001 0.000 0.247 508 N C -0.654 174.885 175.510 0.048 0.000 1.089 508 N CA 0.005 53.075 53.050 0.035 0.000 0.690 508 N CB -0.665 37.834 38.487 0.019 0.000 0.991 508 N HN 0.035 nan 8.380 nan 0.000 0.552 509 M N -1.635 117.994 119.600 0.049 0.000 2.249 509 M HA -0.238 4.242 4.480 -0.001 0.000 0.198 509 M C -0.029 176.277 176.300 0.009 0.000 0.394 509 M CA 1.355 56.673 55.300 0.031 0.000 0.427 509 M CB -2.389 30.245 32.600 0.058 0.000 1.307 509 M HN 0.532 nan 8.290 nan 0.000 0.924 510 R N 0.362 120.863 120.500 0.001 0.000 2.407 510 R HA 0.678 5.018 4.340 -0.001 0.000 0.298 510 R C -0.462 175.819 176.300 -0.031 0.000 1.166 510 R CA 0.213 56.304 56.100 -0.015 0.000 1.006 510 R CB 1.009 31.311 30.300 0.004 0.000 1.145 510 R HN 0.368 nan 8.270 nan 0.000 0.538 511 A N 2.433 125.217 122.820 -0.060 0.000 2.310 511 A HA 0.392 4.711 4.320 -0.001 0.000 0.299 511 A C -0.196 177.350 177.584 -0.063 0.000 1.147 511 A CA -0.328 51.675 52.037 -0.056 0.000 0.818 511 A CB 1.182 20.143 19.000 -0.064 0.000 1.096 511 A HN 0.612 nan 8.150 nan 0.000 0.495 512 T N 4.574 119.109 114.554 -0.033 0.000 3.281 512 T HA 0.216 4.566 4.350 -0.001 0.000 0.359 512 T C 0.361 175.050 174.700 -0.017 0.000 1.459 512 T CA -0.247 61.845 62.100 -0.013 0.000 1.114 512 T CB -0.676 68.202 68.868 0.017 0.000 1.162 512 T HN 0.440 nan 8.240 nan 0.000 0.665 513 I N 4.838 125.397 120.570 -0.019 0.000 3.209 513 I HA -0.049 4.121 4.170 -0.001 0.000 0.288 513 I C 1.187 177.275 176.117 -0.048 0.000 1.182 513 I CA 0.736 62.040 61.300 0.007 0.000 1.472 513 I CB -0.801 37.254 38.000 0.091 0.000 1.515 513 I HN 0.688 nan 8.210 nan 0.000 0.646 514 D N 4.313 124.609 120.400 -0.174 0.000 2.540 514 D HA 0.014 4.654 4.640 -0.001 0.000 0.229 514 D C 0.917 177.030 176.300 -0.310 0.000 1.250 514 D CA -0.118 53.572 54.000 -0.515 0.000 0.817 514 D CB -0.087 40.256 40.800 -0.761 0.000 1.060 514 D HN 0.587 nan 8.370 nan 0.000 0.508 515 C N -0.560 118.665 119.300 -0.125 0.000 3.255 515 C HA 0.806 5.266 4.460 -0.001 0.000 0.282 515 C C 0.768 175.760 174.990 0.004 0.000 1.441 515 C CA -0.394 58.591 59.018 -0.055 0.000 1.785 515 C CB -0.609 27.110 27.740 -0.035 0.000 2.583 515 C HN 0.323 nan 8.230 nan 0.000 0.615 516 A N 1.007 123.842 122.820 0.026 0.000 2.274 516 A HA 0.778 5.098 4.320 -0.001 0.000 0.309 516 A C 0.418 178.083 177.584 0.134 0.000 1.226 516 A CA 0.577 52.661 52.037 0.079 0.000 0.853 516 A CB 0.230 19.282 19.000 0.086 0.000 1.146 516 A HN 0.944 nan 8.150 nan 0.000 0.518 517 G N 0.461 109.391 108.800 0.216 0.000 2.788 517 G HA2 0.662 4.622 3.960 -0.001 0.000 0.293 517 G HA3 0.662 4.622 3.960 -0.001 0.000 0.293 517 G C -1.009 174.076 174.900 0.309 0.000 1.305 517 G CA -0.678 44.625 45.100 0.338 0.000 1.005 517 G HN 0.665 nan 8.290 nan 0.000 0.496 518 I N 0.368 121.104 120.570 0.276 0.000 2.478 518 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 518 I C -1.167 174.847 176.117 -0.173 0.000 1.042 518 I CA -0.677 60.669 61.300 0.075 0.000 1.067 518 I CB 2.179 40.166 38.000 -0.022 0.000 1.233 518 I HN 0.320 nan 8.210 nan 0.000 0.431 519 L N 7.216 128.295 121.223 -0.240 0.000 2.307 519 L HA 0.572 4.911 4.340 -0.001 0.000 0.284 519 L C -0.496 176.128 176.870 -0.411 0.000 1.023 519 L CA -0.285 54.200 54.840 -0.591 0.000 0.810 519 L CB 1.216 43.046 42.059 -0.381 0.000 1.231 519 L HN 0.445 nan 8.230 nan 0.000 0.423 520 K N 4.999 125.034 120.400 -0.608 0.000 2.213 520 K HA 0.600 4.920 4.320 -0.001 0.000 0.270 520 K C -1.348 174.812 176.600 -0.733 0.000 1.002 520 K CA -0.273 55.535 56.287 -0.799 0.000 0.868 520 K CB 0.689 32.588 32.500 -1.001 0.000 1.093 520 K HN 0.747 nan 8.250 nan 0.000 0.454 521 L N 4.244 125.137 121.223 -0.550 0.000 2.399 521 L HA 0.500 4.839 4.340 -0.001 0.000 0.266 521 L C 0.675 177.406 176.870 -0.230 0.000 1.114 521 L CA -1.018 53.629 54.840 -0.322 0.000 0.804 521 L CB 1.040 42.950 42.059 -0.249 0.000 1.146 521 L HN 0.561 nan 8.230 nan 0.000 0.451 522 R N 1.293 121.738 120.500 -0.092 0.000 2.539 522 R HA 0.110 4.450 4.340 -0.001 0.000 0.275 522 R C 0.540 176.883 176.300 0.072 0.000 1.077 522 R CA -0.644 55.473 56.100 0.028 0.000 1.097 522 R CB 0.476 30.815 30.300 0.065 0.000 1.018 522 R HN 0.548 nan 8.270 nan 0.000 0.483 523 N N 1.944 120.730 118.700 0.143 0.000 2.142 523 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 523 N C 1.623 177.233 175.510 0.166 0.000 1.023 523 N CA 1.554 54.764 53.050 0.268 0.000 0.852 523 N CB -0.396 38.198 38.487 0.179 0.000 0.998 523 N HN 0.673 nan 8.380 nan 0.000 0.424 524 A N 1.359 124.233 122.820 0.089 0.000 1.978 524 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 524 A C 1.575 179.175 177.584 0.027 0.000 1.170 524 A CA 1.665 53.733 52.037 0.053 0.000 0.636 524 A CB -0.257 18.764 19.000 0.035 0.000 0.810 524 A HN 0.154 nan 8.150 nan 0.000 0.448 525 D N -0.714 119.691 120.400 0.009 0.000 2.305 525 D HA 0.023 4.663 4.640 -0.001 0.000 0.206 525 D C 1.640 177.895 176.300 -0.074 0.000 0.974 525 D CA 0.414 54.397 54.000 -0.028 0.000 0.871 525 D CB 0.014 40.793 40.800 -0.035 0.000 0.947 525 D HN 0.357 nan 8.370 nan 0.000 0.516 526 I N 0.859 121.363 120.570 -0.110 0.000 2.628 526 I HA -0.034 4.135 4.170 -0.001 0.000 0.255 526 I C 2.018 178.024 176.117 -0.186 0.000 1.119 526 I CA 0.718 61.856 61.300 -0.271 0.000 1.448 526 I CB -0.575 37.005 38.000 -0.700 0.000 1.133 526 I HN -0.049 nan 8.210 nan 0.000 0.438 527 E N 0.626 120.815 120.200 -0.018 0.000 2.047 527 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 527 E C 1.194 177.800 176.600 0.010 0.000 0.987 527 E CA 0.632 57.067 56.400 0.058 0.000 0.799 527 E CB 0.023 29.807 29.700 0.140 0.000 0.752 527 E HN 0.104 nan 8.360 nan 0.000 0.449 528 L N 1.980 123.205 121.223 0.003 0.000 3.062 528 L HA 0.022 4.361 4.340 -0.001 0.000 0.264 528 L C 0.005 176.862 176.870 -0.023 0.000 1.242 528 L CA 1.036 55.873 54.840 -0.005 0.000 1.072 528 L CB -1.305 40.753 42.059 -0.002 0.000 1.420 528 L HN 0.022 nan 8.230 nan 0.000 0.412 529 R N 0.053 120.532 120.500 -0.034 0.000 2.393 529 R HA 0.126 4.466 4.340 -0.001 0.000 0.310 529 R C 1.342 177.625 176.300 -0.029 0.000 0.968 529 R CA -0.670 55.405 56.100 -0.042 0.000 0.867 529 R CB 1.651 31.910 30.300 -0.069 0.000 1.124 529 R HN -0.072 nan 8.270 nan 0.000 0.450 530 K N 2.173 122.559 120.400 -0.024 0.000 2.206 530 K HA -0.236 4.083 4.320 -0.001 0.000 0.211 530 K C 1.151 177.742 176.600 -0.015 0.000 1.047 530 K CA 2.501 58.778 56.287 -0.017 0.000 0.933 530 K CB -0.118 32.372 32.500 -0.016 0.000 0.721 530 K HN 0.853 nan 8.250 nan 0.000 0.471 531 G N -0.560 108.228 108.800 -0.020 0.000 2.768 531 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.201 531 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.201 531 G C -0.099 174.792 174.900 -0.015 0.000 1.089 531 G CA -0.173 44.917 45.100 -0.015 0.000 0.787 531 G HN 0.329 nan 8.290 nan 0.000 0.547 532 E N 2.126 122.310 120.200 -0.026 0.000 2.606 532 E HA 0.123 4.472 4.350 -0.001 0.000 0.248 532 E C 1.115 177.717 176.600 0.003 0.000 1.005 532 E CA 0.595 56.980 56.400 -0.024 0.000 0.946 532 E CB 0.540 30.202 29.700 -0.063 0.000 0.928 532 E HN 0.239 nan 8.360 nan 0.000 0.494 533 T N 0.597 115.160 114.554 0.015 0.000 3.129 533 T HA 0.186 4.536 4.350 -0.001 0.000 0.267 533 T C 0.288 175.017 174.700 0.049 0.000 1.018 533 T CA -0.617 61.500 62.100 0.027 0.000 0.903 533 T CB 0.114 68.991 68.868 0.015 0.000 1.067 533 T HN 0.285 nan 8.240 nan 0.000 0.549 534 D N 1.081 121.529 120.400 0.080 0.000 2.357 534 D HA 0.210 4.850 4.640 -0.001 0.000 0.242 534 D C 1.008 177.417 176.300 0.182 0.000 1.153 534 D CA -0.489 53.590 54.000 0.131 0.000 0.918 534 D CB 0.988 41.906 40.800 0.197 0.000 1.181 534 D HN -0.075 nan 8.370 nan 0.000 0.435 535 I N 0.704 121.331 120.570 0.094 0.000 2.402 535 I HA -0.015 4.155 4.170 -0.001 0.000 0.221 535 I C 2.065 178.109 176.117 -0.121 0.000 1.059 535 I CA 1.588 62.891 61.300 0.005 0.000 1.371 535 I CB -1.286 36.677 38.000 -0.062 0.000 1.182 535 I HN 0.769 nan 8.210 nan 0.000 0.403 536 G N 0.146 108.658 108.800 -0.481 0.000 2.491 536 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.203 536 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.203 536 G C 0.788 175.394 174.900 -0.490 0.000 1.052 536 G CA 0.115 44.565 45.100 -1.082 0.000 0.675 536 G HN 0.388 nan 8.290 nan 0.000 0.504 537 R N 1.654 122.005 120.500 -0.247 0.000 2.401 537 R HA 0.476 4.816 4.340 -0.001 0.000 0.299 537 R C 1.063 177.292 176.300 -0.119 0.000 1.064 537 R CA 0.653 56.668 56.100 -0.142 0.000 1.000 537 R CB -0.014 30.237 30.300 -0.083 0.000 0.973 537 R HN 0.333 nan 8.270 nan 0.000 0.438 538 K N 1.375 121.719 120.400 -0.094 0.000 3.472 538 K HA -0.315 4.005 4.320 -0.001 0.000 0.315 538 K C -0.552 176.006 176.600 -0.069 0.000 1.320 538 K CA 1.549 57.794 56.287 -0.071 0.000 0.962 538 K CB -1.287 31.175 32.500 -0.063 0.000 1.251 538 K HN 0.810 nan 8.250 nan 0.000 0.443 539 N N 1.369 120.011 118.700 -0.096 0.000 2.918 539 N HA 0.068 4.808 4.740 -0.001 0.000 0.247 539 N C -0.061 175.488 175.510 0.066 0.000 1.117 539 N CA 0.303 53.324 53.050 -0.049 0.000 1.005 539 N CB 0.421 38.813 38.487 -0.159 0.000 1.297 539 N HN 0.214 nan 8.380 nan 0.000 0.513 540 T N -0.546 114.039 114.554 0.051 0.000 3.487 540 T HA 0.339 4.689 4.350 -0.001 0.000 0.287 540 T C 0.050 174.681 174.700 -0.115 0.000 1.004 540 T CA -0.615 61.515 62.100 0.050 0.000 0.977 540 T CB -0.015 68.872 68.868 0.031 0.000 1.180 540 T HN 0.266 nan 8.240 nan 0.000 0.490 541 R N 1.021 121.475 120.500 -0.077 0.000 2.599 541 R HA 0.791 5.131 4.340 -0.001 0.000 0.295 541 R C -0.473 175.745 176.300 -0.136 0.000 0.963 541 R CA -0.883 55.139 56.100 -0.131 0.000 0.883 541 R CB 2.508 32.772 30.300 -0.060 0.000 1.171 541 R HN 0.330 nan 8.270 nan 0.000 0.450 542 V N -0.847 118.933 119.914 -0.225 0.000 3.158 542 V HA 0.696 4.815 4.120 -0.001 0.000 0.311 542 V C -0.668 175.347 176.094 -0.131 0.000 1.181 542 V CA -1.210 60.980 62.300 -0.183 0.000 1.054 542 V CB 2.446 34.041 31.823 -0.381 0.000 1.085 542 V HN 0.695 nan 8.190 nan 0.000 0.446 543 R N 1.392 121.814 120.500 -0.130 0.000 2.514 543 R HA 0.515 4.854 4.340 -0.001 0.000 0.296 543 R C -1.550 174.596 176.300 -0.256 0.000 1.012 543 R CA -0.841 55.166 56.100 -0.154 0.000 0.897 543 R CB 1.885 32.106 30.300 -0.132 0.000 1.184 543 R HN 0.628 nan 8.270 nan 0.000 0.440 544 L N 4.438 125.491 121.223 -0.283 0.000 2.500 544 L HA 0.160 4.500 4.340 -0.001 0.000 0.272 544 L C 0.067 176.479 176.870 -0.762 0.000 1.149 544 L CA 0.453 54.998 54.840 -0.493 0.000 0.897 544 L CB 0.728 42.527 42.059 -0.434 0.000 1.178 544 L HN 0.351 nan 8.230 nan 0.000 0.473 545 V N 5.416 124.777 119.914 -0.923 0.000 2.483 545 V HA 0.470 4.590 4.120 -0.001 0.000 0.295 545 V C -0.153 175.356 176.094 -0.974 0.000 1.035 545 V CA -0.540 61.202 62.300 -0.930 0.000 0.896 545 V CB 1.765 32.851 31.823 -1.227 0.000 0.986 545 V HN 0.381 nan 8.190 nan 0.000 0.447 546 F N 3.449 123.290 119.950 -0.181 0.000 2.532 546 F HA 0.814 5.341 4.527 -0.001 0.000 0.321 546 F C 0.147 175.944 175.800 -0.005 0.000 1.089 546 F CA -0.732 57.228 58.000 -0.067 0.000 0.926 546 F CB 1.850 40.818 39.000 -0.053 0.000 1.168 546 F HN 0.374 nan 8.300 nan 0.000 0.459 547 R N 1.563 122.186 120.500 0.205 0.000 2.668 547 R HA 0.869 5.209 4.340 -0.001 0.000 0.272 547 R C -2.480 173.776 176.300 -0.073 0.000 1.019 547 R CA -0.670 55.482 56.100 0.087 0.000 0.894 547 R CB 2.518 32.903 30.300 0.142 0.000 1.228 547 R HN 0.654 nan 8.270 nan 0.000 0.460 548 V N 2.842 122.655 119.914 -0.169 0.000 3.087 548 V HA 0.510 4.629 4.120 -0.001 0.000 0.306 548 V C -1.688 174.242 176.094 -0.272 0.000 1.187 548 V CA -0.632 61.510 62.300 -0.263 0.000 0.999 548 V CB 2.523 34.255 31.823 -0.151 0.000 1.049 548 V HN 0.910 nan 8.190 nan 0.000 0.431 549 H N 5.430 124.463 119.070 -0.061 0.000 2.645 549 H HA 0.466 5.022 4.556 -0.001 0.000 0.257 549 H C -0.562 174.694 175.328 -0.120 0.000 1.269 549 H CA -0.551 55.459 56.048 -0.063 0.000 1.409 549 H CB 0.877 30.618 29.762 -0.034 0.000 1.434 549 H HN 0.392 nan 8.280 nan 0.000 0.505 550 I N 4.855 125.384 120.570 -0.070 0.000 2.471 550 I HA 0.108 4.278 4.170 -0.001 0.000 0.286 550 I C -1.965 174.138 176.117 -0.024 0.000 1.079 550 I CA -1.687 59.504 61.300 -0.182 0.000 1.398 550 I CB 0.437 38.160 38.000 -0.462 0.000 1.403 550 I HN 0.217 nan 8.210 nan 0.000 0.530 551 P HA 0.234 nan 4.420 nan 0.000 0.280 551 P C -0.811 176.559 177.300 0.117 0.000 1.244 551 P CA -0.446 62.697 63.100 0.071 0.000 0.784 551 P CB 0.801 32.544 31.700 0.072 0.000 0.913 552 E N 1.304 121.568 120.200 0.108 0.000 2.175 552 E HA 0.240 4.590 4.350 -0.001 0.000 0.278 552 E C 0.382 177.036 176.600 0.089 0.000 0.969 552 E CA -0.187 56.291 56.400 0.131 0.000 0.796 552 E CB 0.486 30.267 29.700 0.135 0.000 1.104 552 E HN 0.163 nan 8.360 nan 0.000 0.395 553 S N 1.784 117.536 115.700 0.086 0.000 2.559 553 S HA -0.110 4.360 4.470 -0.001 0.000 0.250 553 S C 1.117 175.743 174.600 0.043 0.000 0.977 553 S CA 1.054 59.288 58.200 0.057 0.000 0.958 553 S CB -0.076 63.153 63.200 0.047 0.000 0.751 553 S HN 0.449 nan 8.310 nan 0.000 0.534 554 S N -0.135 115.593 115.700 0.047 0.000 2.486 554 S HA 0.352 4.822 4.470 -0.001 0.000 0.220 554 S C 1.509 176.125 174.600 0.027 0.000 1.011 554 S CA 0.442 58.663 58.200 0.034 0.000 0.921 554 S CB 0.423 63.646 63.200 0.038 0.000 0.785 554 S HN 0.703 nan 8.310 nan 0.000 0.517 555 G N 1.812 110.630 108.800 0.030 0.000 2.135 555 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.183 555 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.183 555 G C -0.317 174.592 174.900 0.014 0.000 1.004 555 G CA -0.725 44.386 45.100 0.019 0.000 0.677 555 G HN 0.215 nan 8.290 nan 0.000 0.512 556 R N 0.260 120.776 120.500 0.027 0.000 2.360 556 R HA 0.491 4.830 4.340 -0.001 0.000 0.318 556 R C 0.358 176.676 176.300 0.030 0.000 0.950 556 R CA -0.941 55.173 56.100 0.024 0.000 0.837 556 R CB 0.963 31.285 30.300 0.036 0.000 1.165 556 R HN 0.329 nan 8.270 nan 0.000 0.458 557 I N 3.550 124.119 120.570 -0.001 0.000 2.421 557 I HA 0.047 4.216 4.170 -0.001 0.000 0.291 557 I C 0.270 176.399 176.117 0.020 0.000 1.089 557 I CA -0.309 60.984 61.300 -0.012 0.000 1.354 557 I CB 0.758 38.701 38.000 -0.095 0.000 1.413 557 I HN 0.062 nan 8.210 nan 0.000 0.513 558 V N 6.239 126.192 119.914 0.066 0.000 2.348 558 V HA 0.165 4.284 4.120 -0.001 0.000 0.270 558 V C 0.370 176.541 176.094 0.128 0.000 1.037 558 V CA -0.284 62.081 62.300 0.107 0.000 0.872 558 V CB 0.828 32.751 31.823 0.166 0.000 1.002 558 V HN 0.703 nan 8.190 nan 0.000 0.464 559 S N 6.478 122.273 115.700 0.157 0.000 2.457 559 S HA 0.741 5.210 4.470 -0.001 0.000 0.289 559 S C -0.461 174.239 174.600 0.166 0.000 1.163 559 S CA -0.469 57.870 58.200 0.232 0.000 1.078 559 S CB 1.053 64.424 63.200 0.284 0.000 0.987 559 S HN 0.416 nan 8.310 nan 0.000 0.482 560 L N 2.891 124.188 121.223 0.123 0.000 2.370 560 L HA 0.664 5.003 4.340 -0.001 0.000 0.266 560 L C -0.136 176.788 176.870 0.091 0.000 1.002 560 L CA -0.200 54.702 54.840 0.104 0.000 0.818 560 L CB 1.837 43.948 42.059 0.086 0.000 1.325 560 L HN 0.723 nan 8.230 nan 0.000 0.418 561 Q N 0.606 120.467 119.800 0.103 0.000 2.482 561 Q HA 0.765 5.104 4.340 -0.001 0.000 0.286 561 Q C -1.655 174.404 176.000 0.099 0.000 1.007 561 Q CA -0.584 55.285 55.803 0.111 0.000 0.801 561 Q CB 2.654 31.474 28.738 0.135 0.000 1.455 561 Q HN 0.612 nan 8.270 nan 0.000 0.398 562 T N 0.504 115.124 114.554 0.110 0.000 3.435 562 T HA 0.680 5.030 4.350 -0.001 0.000 0.344 562 T C -1.584 173.169 174.700 0.089 0.000 1.211 562 T CA 0.183 62.341 62.100 0.097 0.000 1.104 562 T CB 1.151 70.085 68.868 0.109 0.000 1.196 562 T HN 0.792 nan 8.240 nan 0.000 0.471 563 A N 3.117 125.942 122.820 0.009 0.000 2.257 563 A HA 0.872 5.192 4.320 -0.001 0.000 0.289 563 A C 0.827 178.412 177.584 0.002 0.000 1.095 563 A CA -0.051 51.943 52.037 -0.072 0.000 0.836 563 A CB 0.509 19.452 19.000 -0.094 0.000 1.111 563 A HN 1.361 nan 8.150 nan 0.000 0.497 564 S N 0.507 116.179 115.700 -0.046 0.000 2.718 564 S HA 0.463 4.933 4.470 -0.001 0.000 0.292 564 S C -0.033 174.562 174.600 -0.009 0.000 1.125 564 S CA -0.916 57.298 58.200 0.024 0.000 1.013 564 S CB 0.312 63.527 63.200 0.024 0.000 1.192 564 S HN 0.669 nan 8.310 nan 0.000 0.535 565 N N 2.330 121.032 118.700 0.004 0.000 2.483 565 N HA 0.440 5.179 4.740 -0.001 0.000 0.269 565 N C -2.604 172.892 175.510 -0.023 0.000 1.209 565 N CA -1.493 51.553 53.050 -0.007 0.000 0.969 565 N CB -0.014 38.474 38.487 0.002 0.000 1.173 565 N HN 0.512 nan 8.380 nan 0.000 0.475 566 P HA 0.184 nan 4.420 nan 0.000 0.268 566 P C -0.661 176.622 177.300 -0.028 0.000 1.205 566 P CA -0.006 63.071 63.100 -0.039 0.000 0.771 566 P CB 0.631 32.309 31.700 -0.037 0.000 0.858 567 I N 1.786 122.326 120.570 -0.050 0.000 2.530 567 I HA 0.313 4.483 4.170 -0.001 0.000 0.297 567 I C 0.554 176.625 176.117 -0.076 0.000 1.011 567 I CA -0.615 60.670 61.300 -0.025 0.000 1.107 567 I CB 1.515 39.505 38.000 -0.016 0.000 1.285 567 I HN 0.210 nan 8.210 nan 0.000 0.436 568 E N 3.505 123.681 120.200 -0.040 0.000 2.134 568 E HA 0.281 4.631 4.350 -0.001 0.000 0.278 568 E C -0.457 176.048 176.600 -0.160 0.000 0.959 568 E CA -0.120 56.205 56.400 -0.125 0.000 0.783 568 E CB 1.575 31.177 29.700 -0.162 0.000 1.095 568 E HN 0.769 nan 8.360 nan 0.000 0.399 569 C N 2.150 121.317 119.300 -0.222 0.000 2.799 569 C HA 0.162 4.621 4.460 -0.001 0.000 0.267 569 C C 1.342 176.261 174.990 -0.118 0.000 1.257 569 C CA -0.274 58.616 59.018 -0.213 0.000 1.702 569 C CB -0.470 27.057 27.740 -0.355 0.000 1.934 569 C HN 0.543 nan 8.230 nan 0.000 0.594 570 S N 0.897 116.534 115.700 -0.106 0.000 2.548 570 S HA 0.078 4.548 4.470 -0.001 0.000 0.277 570 S C 1.102 175.628 174.600 -0.124 0.000 1.315 570 S CA -0.188 57.970 58.200 -0.070 0.000 1.050 570 S CB 0.675 63.837 63.200 -0.063 0.000 0.918 570 S HN 0.616 nan 8.310 nan 0.000 0.497 571 Q N 4.352 124.091 119.800 -0.102 0.000 2.020 571 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 571 Q C 2.191 178.047 176.000 -0.241 0.000 0.982 571 Q CA 1.404 57.103 55.803 -0.173 0.000 0.838 571 Q CB -0.203 28.449 28.738 -0.143 0.000 0.899 571 Q HN 0.841 nan 8.270 nan 0.000 0.423 572 R N -0.190 120.217 120.500 -0.155 0.000 2.070 572 R HA -0.033 4.307 4.340 -0.001 0.000 0.233 572 R C 1.855 178.103 176.300 -0.087 0.000 1.137 572 R CA 1.548 57.582 56.100 -0.110 0.000 0.945 572 R CB -0.210 30.054 30.300 -0.060 0.000 0.845 572 R HN 0.147 nan 8.270 nan 0.000 0.430 573 S N -0.264 115.376 115.700 -0.100 0.000 2.981 573 S HA 0.044 4.514 4.470 -0.001 0.000 0.235 573 S C 0.612 175.097 174.600 -0.191 0.000 0.983 573 S CA 0.433 58.569 58.200 -0.106 0.000 1.051 573 S CB 0.396 63.537 63.200 -0.098 0.000 0.814 573 S HN 0.454 nan 8.310 nan 0.000 0.518 574 A N -0.606 122.084 122.820 -0.216 0.000 2.226 574 A HA 0.285 4.605 4.320 -0.001 0.000 0.207 574 A C 1.375 178.963 177.584 0.006 0.000 1.293 574 A CA -0.063 51.734 52.037 -0.400 0.000 0.968 574 A CB -0.042 18.681 19.000 -0.462 0.000 1.044 574 A HN 0.564 nan 8.150 nan 0.000 0.493 575 H N -0.554 118.476 119.070 -0.068 0.000 2.486 575 H HA 0.113 4.668 4.556 -0.001 0.000 0.287 575 H C 1.601 176.924 175.328 -0.008 0.000 1.010 575 H CA 1.079 57.119 56.048 -0.013 0.000 1.324 575 H CB 0.599 30.354 29.762 -0.012 0.000 1.446 575 H HN 0.559 nan 8.280 nan 0.000 0.537 576 E N 0.624 120.889 120.200 0.109 0.000 2.244 576 E HA 0.101 4.451 4.350 -0.001 0.000 0.196 576 E C -0.001 176.623 176.600 0.040 0.000 0.939 576 E CA -0.049 56.386 56.400 0.058 0.000 0.884 576 E CB 0.609 30.335 29.700 0.043 0.000 0.850 576 E HN 0.236 nan 8.360 nan 0.000 0.481 577 L N 4.898 126.133 121.223 0.019 0.000 2.369 577 L HA 0.198 4.538 4.340 -0.001 0.000 0.279 577 L C -2.080 174.817 176.870 0.046 0.000 1.108 577 L CA -1.819 53.033 54.840 0.021 0.000 0.852 577 L CB -0.209 41.843 42.059 -0.012 0.000 1.169 577 L HN -0.115 nan 8.230 nan 0.000 0.452 578 P HA 0.129 nan 4.420 nan 0.000 0.271 578 P C -0.853 176.500 177.300 0.089 0.000 1.218 578 P CA -0.299 62.860 63.100 0.098 0.000 0.780 578 P CB 1.490 33.352 31.700 0.270 0.000 0.901 579 M N 2.220 121.804 119.600 -0.026 0.000 2.457 579 M HA 0.336 4.815 4.480 -0.001 0.000 0.300 579 M C -1.529 174.783 176.300 0.020 0.000 1.141 579 M CA -0.984 54.330 55.300 0.023 0.000 0.901 579 M CB 2.325 34.949 32.600 0.041 0.000 1.687 579 M HN -0.045 nan 8.290 nan 0.000 0.449 580 V N 4.542 124.532 119.914 0.128 0.000 2.328 580 V HA 0.251 4.371 4.120 -0.001 0.000 0.278 580 V C 0.260 176.399 176.094 0.076 0.000 1.021 580 V CA -0.174 62.244 62.300 0.197 0.000 0.838 580 V CB 1.022 32.968 31.823 0.205 0.000 0.999 580 V HN 0.987 nan 8.190 nan 0.000 0.447 581 E N 3.639 123.869 120.200 0.050 0.000 2.102 581 E HA 0.164 4.513 4.350 -0.001 0.000 0.190 581 E C 0.252 176.874 176.600 0.036 0.000 0.971 581 E CA 0.455 56.862 56.400 0.012 0.000 0.821 581 E CB 0.412 30.094 29.700 -0.030 0.000 0.777 581 E HN 0.469 nan 8.360 nan 0.000 0.460 582 R N 1.169 121.706 120.500 0.061 0.000 2.673 582 R HA 0.269 4.609 4.340 -0.001 0.000 0.281 582 R C -0.922 175.433 176.300 0.093 0.000 0.991 582 R CA -0.463 55.676 56.100 0.065 0.000 0.896 582 R CB 1.680 32.006 30.300 0.043 0.000 1.201 582 R HN 0.113 nan 8.270 nan 0.000 0.457 583 Q N 0.522 120.388 119.800 0.111 0.000 2.333 583 Q HA 0.267 4.607 4.340 -0.001 0.000 0.267 583 Q C -0.272 175.791 176.000 0.106 0.000 1.012 583 Q CA -0.785 55.100 55.803 0.136 0.000 0.824 583 Q CB 2.078 30.968 28.738 0.253 0.000 1.290 583 Q HN 0.400 nan 8.270 nan 0.000 0.449 584 D N 2.366 122.811 120.400 0.074 0.000 2.116 584 D HA -0.120 4.520 4.640 -0.001 0.000 0.193 584 D C 0.115 176.472 176.300 0.095 0.000 0.998 584 D CA 2.115 56.158 54.000 0.071 0.000 0.836 584 D CB 0.340 41.173 40.800 0.056 0.000 0.951 584 D HN 0.787 nan 8.370 nan 0.000 0.449 585 T N -2.505 112.127 114.554 0.131 0.000 2.864 585 T HA 0.417 4.766 4.350 -0.001 0.000 0.299 585 T C -0.272 174.585 174.700 0.261 0.000 1.166 585 T CA -0.585 61.609 62.100 0.157 0.000 1.007 585 T CB 1.989 70.950 68.868 0.154 0.000 1.219 585 T HN 0.045 nan 8.240 nan 0.000 0.506 586 D N -0.690 119.805 120.400 0.159 0.000 2.513 586 D HA 0.265 4.904 4.640 -0.001 0.000 0.222 586 D C 0.293 176.265 176.300 -0.547 0.000 1.210 586 D CA -0.231 53.834 54.000 0.109 0.000 0.825 586 D CB 0.067 40.904 40.800 0.063 0.000 1.037 586 D HN 0.765 nan 8.370 nan 0.000 0.506 587 S N -0.778 114.544 115.700 -0.631 0.000 2.656 587 S HA 0.678 5.148 4.470 -0.001 0.000 0.265 587 S C -0.875 173.446 174.600 -0.464 0.000 1.132 587 S CA -0.378 57.145 58.200 -1.127 0.000 0.819 587 S CB 1.701 64.362 63.200 -0.899 0.000 1.119 587 S HN 0.963 nan 8.310 nan 0.000 0.476 588 C N -0.795 118.244 119.300 -0.435 0.000 2.854 588 C HA 0.544 5.004 4.460 -0.001 0.000 0.317 588 C C -1.233 173.765 174.990 0.013 0.000 1.273 588 C CA -1.166 57.810 59.018 -0.070 0.000 1.203 588 C CB -1.170 26.651 27.740 0.136 0.000 1.308 588 C HN 1.135 nan 8.230 nan 0.000 0.468 589 L N 2.018 123.290 121.223 0.083 0.000 2.482 589 L HA 0.286 4.626 4.340 -0.001 0.000 0.273 589 L C 1.988 178.880 176.870 0.036 0.000 1.228 589 L CA 0.894 55.732 54.840 -0.004 0.000 0.827 589 L CB 0.397 42.372 42.059 -0.140 0.000 1.099 589 L HN 1.251 nan 8.230 nan 0.000 0.494 590 V N -1.123 118.697 119.914 -0.156 0.000 3.398 590 V HA -0.213 3.907 4.120 -0.001 0.000 0.275 590 V C 1.428 177.451 176.094 -0.118 0.000 1.207 590 V CA 1.241 63.436 62.300 -0.175 0.000 1.189 590 V CB -2.137 29.552 31.823 -0.223 0.000 0.838 590 V HN 0.724 nan 8.190 nan 0.000 0.546 591 Y N 1.593 121.925 120.300 0.054 0.000 2.163 591 Y HA 0.468 5.018 4.550 -0.001 0.000 0.288 591 Y C 2.106 178.044 175.900 0.062 0.000 1.112 591 Y CA 0.579 58.695 58.100 0.028 0.000 1.104 591 Y CB -0.311 38.167 38.460 0.029 0.000 1.016 591 Y HN 0.559 nan 8.280 nan 0.000 0.497 592 G N -0.832 108.147 108.800 0.300 0.000 2.499 592 G HA2 0.002 3.961 3.960 -0.001 0.000 0.232 592 G HA3 0.002 3.961 3.960 -0.001 0.000 0.232 592 G C 0.800 175.782 174.900 0.136 0.000 1.251 592 G CA -0.120 45.114 45.100 0.223 0.000 0.917 592 G HN 1.191 nan 8.290 nan 0.000 0.580 593 G N -1.511 107.329 108.800 0.067 0.000 2.347 593 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.247 593 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.247 593 G C 0.618 175.534 174.900 0.028 0.000 1.037 593 G CA 1.773 46.892 45.100 0.032 0.000 0.622 593 G HN 1.601 nan 8.290 nan 0.000 0.521 594 Q N 0.897 120.729 119.800 0.054 0.000 2.364 594 Q HA 0.409 4.748 4.340 -0.001 0.000 0.267 594 Q C 0.421 176.439 176.000 0.031 0.000 0.999 594 Q CA 0.185 56.019 55.803 0.052 0.000 0.886 594 Q CB 0.647 29.436 28.738 0.084 0.000 1.243 594 Q HN 0.611 nan 8.270 nan 0.000 0.415 595 Q N 2.457 122.279 119.800 0.036 0.000 2.259 595 Q HA 0.406 4.746 4.340 -0.001 0.000 0.249 595 Q C -1.218 174.817 176.000 0.057 0.000 0.914 595 Q CA -0.235 55.593 55.803 0.042 0.000 0.904 595 Q CB 0.956 29.731 28.738 0.062 0.000 1.213 595 Q HN 0.648 nan 8.270 nan 0.000 0.428 596 M N 5.394 125.010 119.600 0.027 0.000 2.253 596 M HA 0.459 4.939 4.480 -0.001 0.000 0.314 596 M C -1.685 174.606 176.300 -0.015 0.000 1.019 596 M CA -0.651 54.651 55.300 0.004 0.000 0.932 596 M CB 1.237 33.787 32.600 -0.084 0.000 1.606 596 M HN 0.642 nan 8.290 nan 0.000 0.430 597 I N 5.169 125.733 120.570 -0.010 0.000 2.331 597 I HA 0.319 4.488 4.170 -0.001 0.000 0.292 597 I C -1.040 174.991 176.117 -0.143 0.000 0.998 597 I CA -0.940 60.269 61.300 -0.153 0.000 1.267 597 I CB 1.243 39.159 38.000 -0.140 0.000 1.386 597 I HN 0.514 nan 8.210 nan 0.000 0.476 598 L N 5.627 126.721 121.223 -0.215 0.000 2.309 598 L HA 0.501 4.841 4.340 -0.001 0.000 0.282 598 L C -0.026 176.856 176.870 0.020 0.000 1.036 598 L CA 0.027 54.819 54.840 -0.080 0.000 0.806 598 L CB 1.769 43.738 42.059 -0.151 0.000 1.220 598 L HN 0.535 nan 8.230 nan 0.000 0.429 599 T N 2.433 117.070 114.554 0.139 0.000 2.864 599 T HA 0.806 5.156 4.350 -0.001 0.000 0.299 599 T C 0.175 174.973 174.700 0.163 0.000 1.011 599 T CA -0.457 61.739 62.100 0.159 0.000 0.975 599 T CB 1.420 70.316 68.868 0.047 0.000 0.962 599 T HN 0.834 nan 8.240 nan 0.000 0.448 600 G N 2.068 110.927 108.800 0.099 0.000 2.694 600 G HA2 0.598 4.557 3.960 -0.001 0.000 0.246 600 G HA3 0.598 4.557 3.960 -0.001 0.000 0.246 600 G C -1.815 172.667 174.900 -0.697 0.000 1.205 600 G CA -0.635 44.303 45.100 -0.271 0.000 0.891 600 G HN 0.532 nan 8.290 nan 0.000 0.515 601 Q N -0.219 119.069 119.800 -0.854 0.000 2.496 601 Q HA 0.380 4.720 4.340 -0.001 0.000 0.286 601 Q C -0.664 174.921 176.000 -0.691 0.000 1.103 601 Q CA -1.062 54.346 55.803 -0.658 0.000 0.813 601 Q CB 1.835 30.377 28.738 -0.326 0.000 1.444 601 Q HN 0.553 nan 8.270 nan 0.000 0.443 602 N N 0.553 119.057 118.700 -0.326 0.000 2.727 602 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 602 N C -1.363 174.154 175.510 0.012 0.000 1.048 602 N CA 1.009 53.988 53.050 -0.119 0.000 0.714 602 N CB -1.107 37.364 38.487 -0.027 0.000 0.959 602 N HN 0.444 nan 8.380 nan 0.000 0.544 603 F N 0.435 120.388 119.950 0.006 0.000 2.411 603 F HA 0.257 4.784 4.527 -0.001 0.000 0.350 603 F C 1.620 177.421 175.800 0.002 0.000 1.114 603 F CA -0.667 57.334 58.000 0.002 0.000 1.135 603 F CB 1.196 40.188 39.000 -0.014 0.000 1.120 603 F HN -0.045 nan 8.300 nan 0.000 0.495 604 T N -2.036 112.639 114.554 0.202 0.000 2.841 604 T HA 0.188 4.538 4.350 -0.001 0.000 0.276 604 T C 0.994 175.739 174.700 0.075 0.000 1.003 604 T CA -0.204 61.961 62.100 0.108 0.000 0.995 604 T CB 1.324 70.237 68.868 0.076 0.000 1.260 604 T HN 0.478 nan 8.240 nan 0.000 0.581 605 S N -0.693 115.038 115.700 0.052 0.000 2.515 605 S HA -0.004 4.465 4.470 -0.001 0.000 0.231 605 S C 0.883 175.500 174.600 0.028 0.000 0.987 605 S CA 0.600 58.822 58.200 0.037 0.000 0.936 605 S CB -0.616 62.602 63.200 0.030 0.000 0.766 605 S HN 0.775 nan 8.310 nan 0.000 0.528 606 E N 1.200 121.420 120.200 0.033 0.000 2.538 606 E HA 0.293 4.643 4.350 -0.001 0.000 0.207 606 E C -0.407 176.211 176.600 0.029 0.000 1.002 606 E CA -0.144 56.272 56.400 0.027 0.000 0.952 606 E CB 0.649 30.366 29.700 0.028 0.000 1.031 606 E HN 0.245 nan 8.360 nan 0.000 0.476 607 S N 2.238 117.959 115.700 0.034 0.000 2.519 607 S HA 0.052 4.522 4.470 -0.001 0.000 0.310 607 S C 0.060 174.648 174.600 -0.020 0.000 1.201 607 S CA 0.291 58.507 58.200 0.028 0.000 1.179 607 S CB -0.041 63.175 63.200 0.027 0.000 1.104 607 S HN 0.126 nan 8.310 nan 0.000 0.527 608 K N 2.188 122.587 120.400 -0.002 0.000 2.143 608 K HA 0.509 4.829 4.320 -0.001 0.000 0.272 608 K C -0.453 176.115 176.600 -0.053 0.000 1.001 608 K CA -0.603 55.669 56.287 -0.025 0.000 0.915 608 K CB 1.283 33.781 32.500 -0.003 0.000 1.047 608 K HN 0.255 nan 8.250 nan 0.000 0.458 609 V N 2.686 122.543 119.914 -0.094 0.000 2.732 609 V HA 0.453 4.572 4.120 -0.001 0.000 0.310 609 V C -0.575 175.400 176.094 -0.198 0.000 1.053 609 V CA -0.754 61.457 62.300 -0.149 0.000 0.957 609 V CB 1.986 33.726 31.823 -0.139 0.000 1.018 609 V HN 0.441 nan 8.190 nan 0.000 0.452 610 V N 3.718 123.380 119.914 -0.421 0.000 2.733 610 V HA 0.483 4.603 4.120 -0.001 0.000 0.306 610 V C -1.137 174.644 176.094 -0.521 0.000 1.084 610 V CA -0.599 61.422 62.300 -0.464 0.000 0.905 610 V CB 1.870 33.281 31.823 -0.687 0.000 1.010 610 V HN 0.633 nan 8.190 nan 0.000 0.424 611 F N 2.683 122.386 119.950 -0.412 0.000 2.399 611 F HA 0.792 5.319 4.527 -0.001 0.000 0.334 611 F C 0.714 176.224 175.800 -0.482 0.000 1.097 611 F CA -0.182 57.618 58.000 -0.332 0.000 1.076 611 F CB 2.201 41.017 39.000 -0.306 0.000 1.162 611 F HN 0.608 nan 8.300 nan 0.000 0.495 612 T N -0.411 114.081 114.554 -0.103 0.000 2.894 612 T HA 0.573 4.922 4.350 -0.001 0.000 0.309 612 T C -1.239 173.639 174.700 0.297 0.000 1.208 612 T CA -0.964 61.128 62.100 -0.014 0.000 1.016 612 T CB 2.263 71.170 68.868 0.065 0.000 1.192 612 T HN 0.649 nan 8.240 nan 0.000 0.491 613 E N 0.558 121.006 120.200 0.413 0.000 2.343 613 E HA 0.645 4.994 4.350 -0.001 0.000 0.270 613 E C -1.560 175.227 176.600 0.312 0.000 0.895 613 E CA -0.974 55.709 56.400 0.473 0.000 0.767 613 E CB 1.708 31.833 29.700 0.708 0.000 1.248 613 E HN 0.864 nan 8.360 nan 0.000 0.440 614 K N 0.283 120.828 120.400 0.242 0.000 2.562 614 K HA 0.362 4.682 4.320 -0.001 0.000 0.267 614 K C -0.567 176.117 176.600 0.141 0.000 0.938 614 K CA -0.871 55.519 56.287 0.172 0.000 0.840 614 K CB 1.408 33.988 32.500 0.134 0.000 1.390 614 K HN 0.528 nan 8.250 nan 0.000 0.428 615 T N -1.465 113.157 114.554 0.114 0.000 2.689 615 T HA 0.007 4.356 4.350 -0.001 0.000 0.308 615 T C 1.504 176.247 174.700 0.072 0.000 1.021 615 T CA 0.364 62.518 62.100 0.090 0.000 0.973 615 T CB 0.347 69.260 68.868 0.074 0.000 1.113 615 T HN 0.755 nan 8.240 nan 0.000 0.522 616 T N -2.280 112.308 114.554 0.057 0.000 3.051 616 T HA -0.071 4.278 4.350 -0.001 0.000 0.269 616 T C 1.230 175.953 174.700 0.038 0.000 1.127 616 T CA 1.192 63.319 62.100 0.044 0.000 1.107 616 T CB -0.765 68.124 68.868 0.034 0.000 0.898 616 T HN 0.840 nan 8.240 nan 0.000 0.517 617 D N 0.315 120.739 120.400 0.040 0.000 2.327 617 D HA 0.321 4.960 4.640 -0.001 0.000 0.205 617 D C 1.752 178.073 176.300 0.034 0.000 0.989 617 D CA 0.687 54.706 54.000 0.033 0.000 0.873 617 D CB -0.418 40.401 40.800 0.032 0.000 0.955 617 D HN 0.489 nan 8.370 nan 0.000 0.515 618 G N -0.103 108.724 108.800 0.045 0.000 2.284 618 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.201 618 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.201 618 G C 0.032 174.964 174.900 0.053 0.000 0.998 618 G CA -0.012 45.115 45.100 0.045 0.000 0.651 618 G HN 0.559 nan 8.290 nan 0.000 0.489 619 Q N 1.487 121.320 119.800 0.056 0.000 2.262 619 Q HA 0.337 4.676 4.340 -0.001 0.000 0.272 619 Q C 0.477 176.528 176.000 0.085 0.000 1.076 619 Q CA 0.006 55.845 55.803 0.061 0.000 0.905 619 Q CB 0.301 29.072 28.738 0.056 0.000 1.182 619 Q HN 0.569 nan 8.270 nan 0.000 0.390 620 Q N 4.356 124.209 119.800 0.088 0.000 2.332 620 Q HA 0.130 4.470 4.340 -0.001 0.000 0.263 620 Q C 0.329 176.410 176.000 0.135 0.000 0.979 620 Q CA 0.100 55.974 55.803 0.119 0.000 0.885 620 Q CB 0.554 29.353 28.738 0.103 0.000 1.218 620 Q HN 0.887 nan 8.270 nan 0.000 0.405 621 I N 0.154 120.839 120.570 0.192 0.000 4.338 621 I HA 0.471 4.641 4.170 -0.001 0.000 0.329 621 I C -0.858 175.449 176.117 0.317 0.000 1.378 621 I CA -0.572 60.850 61.300 0.203 0.000 1.170 621 I CB 0.530 38.637 38.000 0.178 0.000 1.206 621 I HN 0.526 nan 8.210 nan 0.000 0.432 622 W N 2.518 123.877 121.300 0.099 0.000 3.800 622 W HA 0.538 5.198 4.660 -0.001 0.000 0.299 622 W C -1.946 174.648 176.519 0.124 0.000 1.231 622 W CA -0.877 56.527 57.345 0.098 0.000 1.232 622 W CB 1.230 30.766 29.460 0.128 0.000 1.291 622 W HN 0.110 nan 8.180 nan 0.000 0.514 623 E N 6.237 126.241 120.200 -0.328 0.000 2.343 623 E HA 0.480 4.830 4.350 -0.001 0.000 0.260 623 E C -1.703 174.609 176.600 -0.480 0.000 0.908 623 E CA -0.658 55.491 56.400 -0.418 0.000 0.814 623 E CB 1.069 30.699 29.700 -0.117 0.000 1.302 623 E HN 0.449 nan 8.360 nan 0.000 0.408 624 M N 3.158 122.337 119.600 -0.701 0.000 2.456 624 M HA 0.312 4.791 4.480 -0.001 0.000 0.324 624 M C -0.997 175.179 176.300 -0.206 0.000 1.124 624 M CA -0.355 54.731 55.300 -0.357 0.000 0.959 624 M CB 1.935 34.355 32.600 -0.300 0.000 1.692 624 M HN 0.399 nan 8.290 nan 0.000 0.444 625 E N 3.301 123.439 120.200 -0.103 0.000 2.026 625 E HA 0.516 4.866 4.350 -0.001 0.000 0.253 625 E C -0.817 175.755 176.600 -0.046 0.000 1.056 625 E CA -0.507 55.850 56.400 -0.072 0.000 0.927 625 E CB 0.366 30.035 29.700 -0.052 0.000 1.172 625 E HN 0.866 nan 8.360 nan 0.000 0.445 626 A N 3.193 126.003 122.820 -0.017 0.000 2.609 626 A HA -0.006 4.314 4.320 -0.001 0.000 0.232 626 A C 0.395 177.949 177.584 -0.051 0.000 1.041 626 A CA 0.361 52.365 52.037 -0.056 0.000 0.753 626 A CB 0.195 19.198 19.000 0.005 0.000 0.966 626 A HN 0.550 nan 8.150 nan 0.000 0.510 627 T N 2.527 117.044 114.554 -0.062 0.000 2.832 627 T HA 0.438 4.788 4.350 -0.001 0.000 0.296 627 T C 0.207 174.881 174.700 -0.042 0.000 0.968 627 T CA -0.313 61.761 62.100 -0.044 0.000 1.107 627 T CB 0.763 69.610 68.868 -0.036 0.000 0.916 627 T HN 0.456 nan 8.240 nan 0.000 0.517 628 V N 2.606 122.500 119.914 -0.034 0.000 2.713 628 V HA 0.308 4.427 4.120 -0.001 0.000 0.307 628 V C 0.195 176.291 176.094 0.004 0.000 1.052 628 V CA -0.841 61.444 62.300 -0.025 0.000 0.967 628 V CB 1.865 33.660 31.823 -0.045 0.000 1.019 628 V HN 0.834 nan 8.190 nan 0.000 0.459 629 D N 2.000 122.426 120.400 0.045 0.000 2.456 629 D HA 0.237 4.877 4.640 -0.001 0.000 0.219 629 D C 1.005 177.340 176.300 0.057 0.000 1.126 629 D CA -0.180 53.845 54.000 0.042 0.000 0.890 629 D CB 0.651 41.474 40.800 0.038 0.000 1.025 629 D HN 0.426 nan 8.370 nan 0.000 0.511 630 K N 1.620 122.037 120.400 0.029 0.000 2.520 630 K HA -0.075 4.244 4.320 -0.001 0.000 0.197 630 K C -0.271 176.350 176.600 0.036 0.000 1.043 630 K CA 0.570 56.876 56.287 0.031 0.000 0.944 630 K CB 0.005 32.515 32.500 0.016 0.000 0.770 630 K HN 0.532 nan 8.250 nan 0.000 0.480 631 D N 1.476 121.891 120.400 0.024 0.000 2.264 631 D HA 0.016 4.655 4.640 -0.001 0.000 0.249 631 D C -0.318 175.997 176.300 0.025 0.000 1.070 631 D CA -0.277 53.727 54.000 0.006 0.000 0.912 631 D CB 0.797 41.578 40.800 -0.031 0.000 1.193 631 D HN 0.014 nan 8.370 nan 0.000 0.427 632 K N -0.476 119.939 120.400 0.025 0.000 3.213 632 K HA -0.255 4.064 4.320 -0.001 0.000 0.266 632 K C -0.556 176.164 176.600 0.199 0.000 0.911 632 K CA 0.431 56.754 56.287 0.060 0.000 0.684 632 K CB -1.991 30.489 32.500 -0.033 0.000 1.402 632 K HN 0.174 nan 8.250 nan 0.000 0.465 633 S N 1.220 117.021 115.700 0.168 0.000 2.921 633 S HA 0.116 4.585 4.470 -0.001 0.000 0.244 633 S C 0.042 174.722 174.600 0.132 0.000 1.291 633 S CA -0.707 57.606 58.200 0.188 0.000 1.010 633 S CB 0.453 63.726 63.200 0.122 0.000 1.255 633 S HN 0.440 nan 8.310 nan 0.000 0.492 634 Q N 3.510 123.397 119.800 0.145 0.000 2.614 634 Q HA 0.090 4.430 4.340 -0.001 0.000 0.244 634 Q C -1.083 174.979 176.000 0.104 0.000 1.097 634 Q CA -1.160 54.706 55.803 0.105 0.000 0.986 634 Q CB 0.226 29.024 28.738 0.100 0.000 1.308 634 Q HN 0.422 nan 8.270 nan 0.000 0.546 635 P HA -0.209 nan 4.420 nan 0.000 0.220 635 P C 0.061 177.413 177.300 0.087 0.000 1.148 635 P CA 1.863 65.008 63.100 0.076 0.000 0.803 635 P CB 0.084 31.801 31.700 0.028 0.000 0.782 636 N N -2.177 116.571 118.700 0.080 0.000 2.463 636 N HA 0.097 4.836 4.740 -0.001 0.000 0.183 636 N C 0.949 176.608 175.510 0.249 0.000 1.064 636 N CA -0.109 52.975 53.050 0.057 0.000 0.879 636 N CB -0.116 38.355 38.487 -0.026 0.000 1.148 636 N HN 0.026 nan 8.380 nan 0.000 0.451 637 M N 1.165 120.843 119.600 0.129 0.000 2.409 637 M HA 0.399 4.878 4.480 -0.001 0.000 0.329 637 M C -1.351 174.829 176.300 -0.200 0.000 1.180 637 M CA -0.794 54.478 55.300 -0.046 0.000 1.053 637 M CB 2.314 34.776 32.600 -0.231 0.000 1.586 637 M HN 0.098 nan 8.290 nan 0.000 0.461 638 L N 2.102 123.048 121.223 -0.462 0.000 2.436 638 L HA 0.553 4.892 4.340 -0.001 0.000 0.268 638 L C -1.818 174.701 176.870 -0.586 0.000 0.974 638 L CA -0.027 54.511 54.840 -0.502 0.000 0.826 638 L CB 1.697 43.361 42.059 -0.658 0.000 1.291 638 L HN 0.451 nan 8.230 nan 0.000 0.406 639 F N 5.240 125.129 119.950 -0.102 0.000 2.361 639 F HA 0.607 5.134 4.527 -0.001 0.000 0.364 639 F C 0.157 175.895 175.800 -0.105 0.000 1.117 639 F CA -0.768 57.182 58.000 -0.084 0.000 1.071 639 F CB 1.521 40.490 39.000 -0.052 0.000 1.188 639 F HN 0.245 nan 8.300 nan 0.000 0.464 640 V N 0.263 120.180 119.914 0.006 0.000 2.769 640 V HA 0.583 4.702 4.120 -0.001 0.000 0.312 640 V C -0.581 175.480 176.094 -0.055 0.000 1.061 640 V CA -0.938 61.331 62.300 -0.051 0.000 0.931 640 V CB 1.941 33.687 31.823 -0.129 0.000 1.010 640 V HN 0.760 nan 8.190 nan 0.000 0.433 641 E N 3.682 123.841 120.200 -0.068 0.000 2.046 641 E HA 0.420 4.770 4.350 -0.001 0.000 0.279 641 E C -0.291 176.209 176.600 -0.168 0.000 0.989 641 E CA -0.738 55.614 56.400 -0.080 0.000 0.798 641 E CB 0.860 30.529 29.700 -0.051 0.000 1.086 641 E HN 0.772 nan 8.360 nan 0.000 0.399 642 I N 8.043 128.484 120.570 -0.216 0.000 2.943 642 I HA -0.083 4.087 4.170 -0.001 0.000 0.296 642 I C -1.547 174.415 176.117 -0.258 0.000 1.220 642 I CA -0.760 60.304 61.300 -0.394 0.000 1.409 642 I CB -0.192 37.678 38.000 -0.216 0.000 1.374 642 I HN 0.452 nan 8.210 nan 0.000 0.545 643 P HA 0.032 nan 4.420 nan 0.000 0.275 643 P C -0.888 176.436 177.300 0.040 0.000 1.270 643 P CA -0.400 62.629 63.100 -0.119 0.000 0.791 643 P CB 0.438 32.068 31.700 -0.117 0.000 1.089 644 E N -0.570 119.666 120.200 0.059 0.000 2.175 644 E HA 0.207 4.556 4.350 -0.001 0.000 0.278 644 E C -0.596 175.933 176.600 -0.118 0.000 0.969 644 E CA -0.956 55.442 56.400 -0.003 0.000 0.796 644 E CB 0.385 30.092 29.700 0.011 0.000 1.104 644 E HN 0.289 nan 8.360 nan 0.000 0.395 645 Y N 3.771 123.665 120.300 -0.676 0.000 2.652 645 Y HA -0.119 4.430 4.550 -0.001 0.000 0.344 645 Y C 1.666 177.167 175.900 -0.664 0.000 1.254 645 Y CA 0.123 57.620 58.100 -1.005 0.000 1.480 645 Y CB 0.829 38.531 38.460 -1.264 0.000 1.345 645 Y HN 0.738 nan 8.280 nan 0.000 0.617 646 R N 2.386 121.821 120.500 -1.775 0.000 2.075 646 R HA -0.173 4.167 4.340 -0.001 0.000 0.230 646 R C 0.444 176.296 176.300 -0.746 0.000 1.140 646 R CA 1.539 56.967 56.100 -1.121 0.000 0.928 646 R CB -0.683 28.895 30.300 -1.202 0.000 0.834 646 R HN 0.612 nan 8.270 nan 0.000 0.429 647 N N 1.486 119.652 118.700 -0.889 0.000 2.439 647 N HA 0.032 4.771 4.740 -0.001 0.000 0.243 647 N C -0.337 175.156 175.510 -0.030 0.000 1.088 647 N CA 0.003 52.897 53.050 -0.260 0.000 0.940 647 N CB 1.177 39.600 38.487 -0.108 0.000 1.180 647 N HN 0.321 nan 8.380 nan 0.000 0.505 648 K N 1.778 122.177 120.400 -0.001 0.000 2.432 648 K HA -0.033 4.287 4.320 -0.001 0.000 0.196 648 K C -0.245 176.244 176.600 -0.186 0.000 1.038 648 K CA 0.620 56.852 56.287 -0.091 0.000 0.986 648 K CB 0.076 32.493 32.500 -0.138 0.000 0.782 648 K HN 0.580 nan 8.250 nan 0.000 0.485 649 H N 0.540 119.596 119.070 -0.023 0.000 2.483 649 H HA 0.273 4.829 4.556 -0.001 0.000 0.224 649 H C -0.731 174.592 175.328 -0.007 0.000 1.690 649 H CA -0.280 55.759 56.048 -0.014 0.000 1.217 649 H CB -0.211 29.543 29.762 -0.013 0.000 1.619 649 H HN 0.078 nan 8.280 nan 0.000 0.528 650 I N 0.635 121.233 120.570 0.048 0.000 2.562 650 I HA 0.309 4.479 4.170 -0.001 0.000 0.301 650 I C 0.291 176.408 176.117 0.001 0.000 1.003 650 I CA -0.903 60.419 61.300 0.037 0.000 1.127 650 I CB 1.304 39.326 38.000 0.036 0.000 1.304 650 I HN 0.249 nan 8.210 nan 0.000 0.446 651 R N 3.440 123.942 120.500 0.004 0.000 2.397 651 R HA 0.246 4.585 4.340 -0.001 0.000 0.241 651 R C -0.127 176.160 176.300 -0.022 0.000 0.914 651 R CA 0.091 56.185 56.100 -0.010 0.000 1.071 651 R CB 0.205 30.505 30.300 -0.001 0.000 1.116 651 R HN 0.610 nan 8.270 nan 0.000 0.524 652 T N 1.606 116.148 114.554 -0.020 0.000 2.903 652 T HA 0.481 4.831 4.350 -0.001 0.000 0.299 652 T C -2.816 171.869 174.700 -0.024 0.000 1.093 652 T CA -2.177 59.907 62.100 -0.026 0.000 1.002 652 T CB 2.200 71.059 68.868 -0.015 0.000 1.127 652 T HN -0.142 nan 8.240 nan 0.000 0.488 653 P HA 0.388 nan 4.420 nan 0.000 0.274 653 P C -0.620 176.679 177.300 -0.003 0.000 1.246 653 P CA -0.321 62.799 63.100 0.034 0.000 0.795 653 P CB 0.721 32.484 31.700 0.106 0.000 1.006 654 V N -2.386 117.512 119.914 -0.026 0.000 3.155 654 V HA 0.749 4.869 4.120 -0.001 0.000 0.313 654 V C -0.533 175.557 176.094 -0.006 0.000 1.162 654 V CA -1.183 61.089 62.300 -0.047 0.000 1.048 654 V CB 1.714 33.432 31.823 -0.175 0.000 1.092 654 V HN 0.278 nan 8.190 nan 0.000 0.447 655 K N 0.311 120.737 120.400 0.042 0.000 2.292 655 K HA 0.836 5.156 4.320 -0.001 0.000 0.257 655 K C -1.275 175.445 176.600 0.200 0.000 0.940 655 K CA -0.417 55.921 56.287 0.085 0.000 0.811 655 K CB 1.702 34.240 32.500 0.062 0.000 1.120 655 K HN 0.773 nan 8.250 nan 0.000 0.428 656 V N 3.372 123.456 119.914 0.283 0.000 3.074 656 V HA 0.587 4.707 4.120 -0.001 0.000 0.314 656 V C -1.018 175.285 176.094 0.348 0.000 1.117 656 V CA -0.944 61.619 62.300 0.438 0.000 1.014 656 V CB 2.555 34.807 31.823 0.715 0.000 1.057 656 V HN 0.838 nan 8.190 nan 0.000 0.438 657 N N 1.623 120.485 118.700 0.270 0.000 2.229 657 N HA 0.665 5.405 4.740 -0.001 0.000 0.298 657 N C -1.437 174.008 175.510 -0.107 0.000 1.114 657 N CA -0.232 52.851 53.050 0.054 0.000 0.776 657 N CB 2.569 41.082 38.487 0.044 0.000 1.501 657 N HN 0.597 nan 8.380 nan 0.000 0.474 658 F N 0.015 119.733 119.950 -0.386 0.000 2.601 658 F HA 0.731 5.258 4.527 -0.001 0.000 0.309 658 F C -1.162 174.407 175.800 -0.385 0.000 1.089 658 F CA -1.084 56.488 58.000 -0.714 0.000 0.940 658 F CB 0.797 38.861 39.000 -1.559 0.000 1.273 658 F HN 0.470 nan 8.300 nan 0.000 0.450 659 Y N 0.398 120.614 120.300 -0.140 0.000 2.876 659 Y HA 0.910 5.460 4.550 -0.001 0.000 0.317 659 Y C -1.852 174.050 175.900 0.002 0.000 1.369 659 Y CA -2.122 55.914 58.100 -0.107 0.000 1.101 659 Y CB 0.905 39.291 38.460 -0.123 0.000 1.346 659 Y HN 0.536 nan 8.280 nan 0.000 0.505 660 V N 2.568 122.669 119.914 0.311 0.000 2.656 660 V HA 0.572 4.692 4.120 -0.001 0.000 0.307 660 V C -0.572 175.689 176.094 0.278 0.000 1.051 660 V CA -0.895 61.523 62.300 0.196 0.000 0.893 660 V CB 1.655 33.573 31.823 0.159 0.000 0.999 660 V HN 0.773 nan 8.190 nan 0.000 0.426 661 I N 0.423 121.115 120.570 0.204 0.000 2.478 661 I HA 0.579 4.749 4.170 -0.001 0.000 0.287 661 I C 0.132 176.313 176.117 0.106 0.000 1.042 661 I CA -0.407 60.995 61.300 0.169 0.000 1.067 661 I CB 1.824 39.951 38.000 0.212 0.000 1.233 661 I HN 0.506 nan 8.210 nan 0.000 0.431 662 N N 3.098 121.853 118.700 0.091 0.000 2.409 662 N HA 0.185 4.925 4.740 -0.001 0.000 0.174 662 N C 1.205 176.746 175.510 0.052 0.000 1.037 662 N CA 0.738 53.832 53.050 0.073 0.000 0.898 662 N CB 0.747 39.282 38.487 0.079 0.000 1.010 662 N HN 0.908 nan 8.380 nan 0.000 0.445 663 G N -0.262 108.565 108.800 0.045 0.000 2.789 663 G HA2 0.103 4.063 3.960 -0.001 0.000 0.164 663 G HA3 0.103 4.063 3.960 -0.001 0.000 0.164 663 G C 0.837 175.753 174.900 0.026 0.000 1.279 663 G CA 0.174 45.293 45.100 0.031 0.000 0.741 663 G HN -0.095 nan 8.290 nan 0.000 0.685 664 K N -1.157 119.252 120.400 0.016 0.000 3.179 664 K HA 0.156 4.476 4.320 -0.001 0.000 0.217 664 K C 2.049 178.640 176.600 -0.014 0.000 2.086 664 K CA -0.117 56.172 56.287 0.004 0.000 1.488 664 K CB -0.135 32.366 32.500 0.002 0.000 2.388 664 K HN 0.053 nan 8.250 nan 0.000 0.586 665 R N 1.658 122.149 120.500 -0.015 0.000 2.127 665 R HA 0.145 4.484 4.340 -0.001 0.000 0.217 665 R C 0.318 176.602 176.300 -0.028 0.000 1.074 665 R CA 0.436 56.519 56.100 -0.028 0.000 0.991 665 R CB -0.179 30.107 30.300 -0.022 0.000 0.895 665 R HN 0.086 nan 8.270 nan 0.000 0.450 666 K N 2.454 122.851 120.400 -0.006 0.000 2.095 666 K HA 0.060 4.379 4.320 -0.001 0.000 0.258 666 K C 0.280 176.890 176.600 0.016 0.000 1.120 666 K CA 0.199 56.491 56.287 0.009 0.000 1.026 666 K CB 0.283 32.799 32.500 0.028 0.000 1.256 666 K HN -0.063 nan 8.250 nan 0.000 0.360 667 R N 1.989 122.480 120.500 -0.015 0.000 2.574 667 R HA 0.128 4.467 4.340 -0.001 0.000 0.288 667 R C -0.276 176.004 176.300 -0.034 0.000 1.004 667 R CA -0.320 55.761 56.100 -0.030 0.000 0.895 667 R CB 1.606 31.808 30.300 -0.163 0.000 1.191 667 R HN 0.604 nan 8.270 nan 0.000 0.444 668 S N 2.915 118.636 115.700 0.035 0.000 2.633 668 S HA 0.187 4.657 4.470 -0.001 0.000 0.257 668 S C 0.148 174.721 174.600 -0.045 0.000 1.265 668 S CA -0.565 57.651 58.200 0.027 0.000 0.980 668 S CB 0.758 64.018 63.200 0.100 0.000 1.017 668 S HN 0.595 nan 8.310 nan 0.000 0.577 669 Q N 1.386 121.151 119.800 -0.058 0.000 2.317 669 Q HA 0.426 4.766 4.340 -0.001 0.000 0.229 669 Q C -2.268 173.649 176.000 -0.138 0.000 0.984 669 Q CA -2.046 53.693 55.803 -0.107 0.000 0.911 669 Q CB -0.027 28.645 28.738 -0.110 0.000 1.217 669 Q HN 0.580 nan 8.270 nan 0.000 0.501 670 P HA 0.079 nan 4.420 nan 0.000 0.276 670 P C -0.719 176.313 177.300 -0.447 0.000 1.235 670 P CA -0.161 62.810 63.100 -0.215 0.000 0.772 670 P CB 0.864 32.481 31.700 -0.138 0.000 0.871 671 Q N 1.763 121.134 119.800 -0.716 0.000 2.226 671 Q HA 0.310 4.650 4.340 -0.001 0.000 0.256 671 Q C -0.225 175.299 176.000 -0.792 0.000 0.962 671 Q CA -0.482 54.741 55.803 -0.967 0.000 0.887 671 Q CB 0.693 28.439 28.738 -1.653 0.000 1.282 671 Q HN 0.436 nan 8.270 nan 0.000 0.449 672 H N 1.925 120.826 119.070 -0.281 0.000 2.525 672 H HA 0.474 5.029 4.556 -0.001 0.000 0.339 672 H C -0.975 174.482 175.328 0.216 0.000 1.109 672 H CA 0.050 56.076 56.048 -0.037 0.000 1.352 672 H CB 0.563 30.320 29.762 -0.010 0.000 1.461 672 H HN 0.525 nan 8.280 nan 0.000 0.533 673 F N 0.500 120.567 119.950 0.194 0.000 2.688 673 F HA 0.296 4.823 4.527 -0.001 0.000 0.308 673 F C -1.115 174.698 175.800 0.022 0.000 1.117 673 F CA -0.523 57.568 58.000 0.153 0.000 0.976 673 F CB 1.882 41.065 39.000 0.304 0.000 1.291 673 F HN 0.514 nan 8.300 nan 0.000 0.439 674 T N 0.897 114.980 114.554 -0.785 0.000 2.881 674 T HA 0.540 4.890 4.350 -0.001 0.000 0.290 674 T C -1.484 172.753 174.700 -0.770 0.000 1.000 674 T CA -0.571 61.197 62.100 -0.553 0.000 0.978 674 T CB 1.247 69.897 68.868 -0.362 0.000 0.997 674 T HN 0.486 nan 8.240 nan 0.000 0.443 675 Y N 1.554 121.687 120.300 -0.279 0.000 2.341 675 Y HA 0.372 4.922 4.550 -0.001 0.000 0.340 675 Y C 1.173 176.972 175.900 -0.169 0.000 0.997 675 Y CA -0.690 57.270 58.100 -0.235 0.000 1.149 675 Y CB 0.945 39.274 38.460 -0.218 0.000 1.171 675 Y HN 0.715 nan 8.280 nan 0.000 0.494 676 H N 4.298 123.355 119.070 -0.022 0.000 2.482 676 H HA 0.238 4.793 4.556 -0.001 0.000 0.344 676 H C -2.200 173.064 175.328 -0.108 0.000 1.151 676 H CA -2.447 53.555 56.048 -0.075 0.000 1.300 676 H CB 1.083 30.797 29.762 -0.080 0.000 1.494 676 H HN 0.399 nan 8.280 nan 0.000 0.542 677 P HA -0.099 nan 4.420 nan 0.000 0.269 677 P C -0.108 177.107 177.300 -0.141 0.000 1.209 677 P CA -0.169 62.883 63.100 -0.081 0.000 0.776 677 P CB 0.501 32.161 31.700 -0.067 0.000 0.876 678 V N 0.000 119.773 119.914 -0.236 0.000 2.409 678 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 678 V CA 0.000 62.116 62.300 -0.306 0.000 1.235 678 V CB 0.000 31.677 31.823 -0.242 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556