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 1iyi_1_C DATA FIRST_RESID 402 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 402 P HA 0.000 nan 4.420 nan 0.000 0.216 402 P C 0.000 177.067 177.300 -0.389 0.000 1.155 402 P CA 0.000 62.933 63.100 -0.278 0.000 0.800 402 P CB 0.000 31.475 31.700 -0.375 0.000 0.726 403 N N 0.192 118.698 118.700 -0.323 0.000 2.422 403 N HA 0.300 5.040 4.740 -0.000 0.000 0.264 403 N C -1.102 174.236 175.510 -0.288 0.000 1.063 403 N CA -0.269 52.651 53.050 -0.217 0.000 0.959 403 N CB 0.391 38.813 38.487 -0.108 0.000 1.087 403 N HN 0.234 nan 8.380 nan 0.000 0.483 404 Y N 2.287 122.582 120.300 -0.009 0.000 2.352 404 Y HA 0.299 4.849 4.550 -0.000 0.000 0.339 404 Y C 0.081 176.016 175.900 0.057 0.000 0.992 404 Y CA -0.797 57.312 58.100 0.016 0.000 1.100 404 Y CB 1.666 40.058 38.460 -0.114 0.000 1.192 404 Y HN 0.356 nan 8.280 nan 0.000 0.458 405 K N 4.174 124.736 120.400 0.269 0.000 2.545 405 K HA 0.462 4.782 4.320 -0.000 0.000 0.252 405 K C -2.111 174.653 176.600 0.273 0.000 0.948 405 K CA -0.831 55.594 56.287 0.230 0.000 0.827 405 K CB 1.154 33.732 32.500 0.130 0.000 1.128 405 K HN 0.627 nan 8.250 nan 0.000 0.429 406 L N 3.414 124.842 121.223 0.342 0.000 2.295 406 L HA 0.493 4.832 4.340 -0.000 0.000 0.285 406 L C -1.050 175.995 176.870 0.292 0.000 1.035 406 L CA 0.390 55.410 54.840 0.300 0.000 0.806 406 L CB 1.822 44.076 42.059 0.326 0.000 1.214 406 L HN 0.600 nan 8.230 nan 0.000 0.426 407 T N 5.020 119.717 114.554 0.239 0.000 2.807 407 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 407 T C -1.565 173.245 174.700 0.183 0.000 0.993 407 T CA -0.189 62.056 62.100 0.243 0.000 0.970 407 T CB 0.961 69.988 68.868 0.264 0.000 0.950 407 T HN 0.535 nan 8.240 nan 0.000 0.441 408 Y N 1.547 121.783 120.300 -0.107 0.000 2.818 408 Y HA 0.506 5.055 4.550 -0.000 0.000 0.341 408 Y C -1.573 174.164 175.900 -0.271 0.000 1.283 408 Y CA -2.110 55.828 58.100 -0.271 0.000 1.075 408 Y CB 0.715 39.102 38.460 -0.123 0.000 1.370 408 Y HN 0.633 nan 8.280 nan 0.000 0.448 409 F N 1.793 121.222 119.950 -0.869 0.000 2.426 409 F HA 0.171 4.698 4.527 -0.000 0.000 0.309 409 F C 1.215 176.830 175.800 -0.308 0.000 1.246 409 F CA -0.068 57.562 58.000 -0.618 0.000 1.229 409 F CB 0.343 38.875 39.000 -0.780 0.000 1.255 409 F HN 0.504 nan 8.300 nan 0.000 0.558 410 N N 2.107 120.831 118.700 0.040 0.000 3.050 410 N HA 0.231 4.970 4.740 -0.000 0.000 0.289 410 N C -1.317 174.222 175.510 0.048 0.000 1.209 410 N CA 0.006 53.084 53.050 0.046 0.000 1.154 410 N CB -0.042 38.455 38.487 0.017 0.000 1.444 410 N HN 0.439 nan 8.380 nan 0.000 0.529 411 M N 0.214 119.885 119.600 0.118 0.000 2.644 411 M HA 0.258 4.738 4.480 -0.000 0.000 0.273 411 M C 0.686 177.138 176.300 0.254 0.000 1.253 411 M CA -0.777 54.603 55.300 0.135 0.000 0.852 411 M CB 2.056 34.709 32.600 0.089 0.000 1.708 411 M HN 0.065 nan 8.290 nan 0.000 0.471 412 R N 0.533 121.137 120.500 0.173 0.000 2.055 412 R HA 0.158 4.498 4.340 -0.000 0.000 0.228 412 R C 1.317 177.706 176.300 0.149 0.000 1.143 412 R CA 1.310 57.511 56.100 0.168 0.000 0.945 412 R CB -0.509 29.843 30.300 0.088 0.000 0.841 412 R HN 1.012 nan 8.270 nan 0.000 0.429 413 G N 1.244 110.100 108.800 0.093 0.000 2.629 413 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.335 413 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.335 413 G C 0.538 175.378 174.900 -0.100 0.000 1.347 413 G CA 0.977 46.107 45.100 0.050 0.000 0.979 413 G HN 0.404 nan 8.290 nan 0.000 0.534 414 R N 0.761 121.140 120.500 -0.202 0.000 2.299 414 R HA 0.351 4.691 4.340 -0.000 0.000 0.197 414 R C 2.663 178.687 176.300 -0.460 0.000 0.971 414 R CA 0.929 56.864 56.100 -0.274 0.000 1.030 414 R CB -0.101 30.096 30.300 -0.171 0.000 0.932 414 R HN 0.510 nan 8.270 nan 0.000 0.477 415 A N 0.520 122.874 122.820 -0.776 0.000 2.147 415 A HA -0.033 4.287 4.320 -0.000 0.000 0.211 415 A C 1.793 179.242 177.584 -0.225 0.000 1.160 415 A CA 0.347 52.054 52.037 -0.551 0.000 0.781 415 A CB 0.118 18.723 19.000 -0.658 0.000 0.842 415 A HN 0.093 nan 8.150 nan 0.000 0.475 416 E N 0.328 120.449 120.200 -0.130 0.000 2.085 416 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 416 E C 1.584 178.122 176.600 -0.103 0.000 0.994 416 E CA 1.423 57.812 56.400 -0.018 0.000 0.801 416 E CB -0.359 29.326 29.700 -0.025 0.000 0.743 416 E HN 0.518 nan 8.360 nan 0.000 0.453 417 I N 0.167 120.673 120.570 -0.106 0.000 2.264 417 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 417 I C 1.899 177.960 176.117 -0.092 0.000 1.111 417 I CA 1.264 62.547 61.300 -0.028 0.000 1.382 417 I CB -0.153 37.950 38.000 0.172 0.000 1.060 417 I HN 0.204 nan 8.210 nan 0.000 0.418 418 I N 0.063 120.497 120.570 -0.227 0.000 2.252 418 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 418 I C 2.566 178.377 176.117 -0.511 0.000 1.102 418 I CA 1.100 62.124 61.300 -0.460 0.000 1.385 418 I CB -0.498 37.223 38.000 -0.464 0.000 1.064 418 I HN 0.159 nan 8.210 nan 0.000 0.414 419 R N -0.234 120.086 120.500 -0.299 0.000 2.096 419 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 419 R C 2.348 178.460 176.300 -0.314 0.000 1.127 419 R CA 1.499 57.389 56.100 -0.350 0.000 0.968 419 R CB -0.525 29.602 30.300 -0.287 0.000 0.861 419 R HN 0.290 nan 8.270 nan 0.000 0.440 420 Y N 1.066 121.180 120.300 -0.311 0.000 2.181 420 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 420 Y C 2.221 178.100 175.900 -0.035 0.000 1.146 420 Y CA 0.732 58.710 58.100 -0.202 0.000 1.164 420 Y CB -0.401 37.964 38.460 -0.158 0.000 0.982 420 Y HN -0.029 nan 8.280 nan 0.000 0.515 421 I N -1.475 119.168 120.570 0.123 0.000 2.179 421 I HA -0.351 3.818 4.170 -0.000 0.000 0.242 421 I C 2.154 178.277 176.117 0.010 0.000 1.088 421 I CA 1.471 62.804 61.300 0.055 0.000 1.357 421 I CB -0.599 37.234 38.000 -0.277 0.000 1.051 421 I HN 0.108 nan 8.210 nan 0.000 0.409 422 F N 0.769 120.606 119.950 -0.189 0.000 2.134 422 F HA -0.272 4.254 4.527 -0.000 0.000 0.299 422 F C 2.697 178.457 175.800 -0.067 0.000 1.097 422 F CA 0.805 58.667 58.000 -0.230 0.000 1.264 422 F CB -0.336 38.346 39.000 -0.530 0.000 1.001 422 F HN 0.053 nan 8.300 nan 0.000 0.479 423 A N -0.415 122.476 122.820 0.119 0.000 1.877 423 A HA -0.294 4.026 4.320 -0.000 0.000 0.216 423 A C 1.909 179.568 177.584 0.125 0.000 1.186 423 A CA 1.691 53.778 52.037 0.083 0.000 0.620 423 A CB -1.467 17.520 19.000 -0.022 0.000 0.822 423 A HN 0.524 nan 8.150 nan 0.000 0.443 424 Y N 0.451 120.791 120.300 0.067 0.000 2.128 424 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 424 Y C 1.741 177.695 175.900 0.090 0.000 1.154 424 Y CA 1.925 60.098 58.100 0.122 0.000 1.149 424 Y CB -0.199 38.441 38.460 0.300 0.000 0.976 424 Y HN 0.196 nan 8.280 nan 0.000 0.505 425 L N 0.430 121.740 121.223 0.145 0.000 2.599 425 L HA -0.013 4.326 4.340 -0.000 0.000 0.230 425 L C 0.349 177.223 176.870 0.008 0.000 1.141 425 L CA 0.852 55.714 54.840 0.038 0.000 0.877 425 L CB -0.541 41.578 42.059 0.100 0.000 1.009 425 L HN 0.200 nan 8.230 nan 0.000 0.447 426 D N 1.311 121.722 120.400 0.017 0.000 2.697 426 D HA -0.204 4.436 4.640 -0.000 0.000 0.238 426 D C -0.547 175.778 176.300 0.041 0.000 1.152 426 D CA 0.495 54.506 54.000 0.019 0.000 0.666 426 D CB -0.528 40.259 40.800 -0.021 0.000 1.037 426 D HN -0.017 nan 8.370 nan 0.000 0.423 427 I N 1.614 122.228 120.570 0.073 0.000 2.378 427 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 427 I C 0.841 176.949 176.117 -0.014 0.000 0.992 427 I CA -0.716 60.603 61.300 0.031 0.000 1.154 427 I CB 1.535 39.553 38.000 0.030 0.000 1.315 427 I HN 0.011 nan 8.210 nan 0.000 0.448 428 Q N 6.274 126.069 119.800 -0.009 0.000 2.327 428 Q HA 0.405 4.744 4.340 -0.000 0.000 0.254 428 Q C -0.854 175.120 176.000 -0.043 0.000 0.952 428 Q CA -0.014 55.770 55.803 -0.030 0.000 0.884 428 Q CB 1.399 30.123 28.738 -0.023 0.000 1.224 428 Q HN 0.638 nan 8.270 nan 0.000 0.422 429 Y N -2.771 117.375 120.300 -0.257 0.000 2.702 429 Y HA 0.379 4.929 4.550 -0.000 0.000 0.336 429 Y C -1.116 174.720 175.900 -0.108 0.000 1.203 429 Y CA -1.198 56.743 58.100 -0.265 0.000 1.072 429 Y CB 1.168 39.203 38.460 -0.708 0.000 1.327 429 Y HN 0.535 nan 8.280 nan 0.000 0.456 430 E N 1.731 121.914 120.200 -0.028 0.000 2.130 430 E HA 0.111 4.461 4.350 -0.000 0.000 0.284 430 E C -1.198 175.456 176.600 0.089 0.000 1.018 430 E CA -0.510 55.864 56.400 -0.044 0.000 0.817 430 E CB 0.676 30.407 29.700 0.053 0.000 1.078 430 E HN 0.645 nan 8.360 nan 0.000 0.396 431 D N 3.810 124.184 120.400 -0.043 0.000 2.631 431 D HA 0.024 4.664 4.640 -0.000 0.000 0.227 431 D C -0.859 175.578 176.300 0.228 0.000 1.146 431 D CA -0.345 53.768 54.000 0.188 0.000 1.009 431 D CB -0.385 40.495 40.800 0.133 0.000 1.057 431 D HN 0.422 nan 8.370 nan 0.000 0.509 432 H N 2.178 121.342 119.070 0.157 0.000 2.878 432 H HA 0.273 4.829 4.556 -0.000 0.000 0.290 432 H C -0.335 175.078 175.328 0.142 0.000 1.065 432 H CA 0.038 56.163 56.048 0.128 0.000 1.477 432 H CB 0.165 29.995 29.762 0.114 0.000 1.484 432 H HN 0.086 nan 8.280 nan 0.000 0.504 433 R N 6.434 126.774 120.500 -0.265 0.000 2.288 433 R HA 0.299 4.639 4.340 -0.000 0.000 0.326 433 R C 0.096 176.193 176.300 -0.340 0.000 0.959 433 R CA -0.713 55.269 56.100 -0.197 0.000 0.834 433 R CB 1.017 31.311 30.300 -0.010 0.000 1.157 433 R HN 0.679 nan 8.270 nan 0.000 0.470 434 I N -1.864 118.534 120.570 -0.286 0.000 3.110 434 I HA 0.417 4.587 4.170 -0.000 0.000 0.314 434 I C -0.025 176.124 176.117 0.053 0.000 1.020 434 I CA -0.729 60.501 61.300 -0.117 0.000 1.169 434 I CB 0.985 38.996 38.000 0.018 0.000 1.437 434 I HN 0.290 nan 8.210 nan 0.000 0.595 435 E N 1.509 121.775 120.200 0.111 0.000 2.207 435 E HA 0.189 4.539 4.350 -0.000 0.000 0.270 435 E C 0.412 177.113 176.600 0.170 0.000 0.927 435 E CA -0.719 55.744 56.400 0.105 0.000 0.799 435 E CB 1.856 31.599 29.700 0.070 0.000 1.172 435 E HN 0.601 nan 8.360 nan 0.000 0.404 436 Q N 1.090 120.935 119.800 0.075 0.000 2.096 436 Q HA -0.239 4.100 4.340 -0.000 0.000 0.208 436 Q C 1.799 177.914 176.000 0.192 0.000 0.993 436 Q CA 2.026 57.883 55.803 0.090 0.000 0.862 436 Q CB -0.464 28.244 28.738 -0.050 0.000 0.915 436 Q HN 0.646 nan 8.270 nan 0.000 0.416 437 A N 1.122 124.015 122.820 0.123 0.000 1.986 437 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 437 A C 1.245 178.914 177.584 0.142 0.000 1.171 437 A CA 2.004 54.108 52.037 0.111 0.000 0.640 437 A CB -0.375 18.669 19.000 0.074 0.000 0.811 437 A HN 0.296 nan 8.150 nan 0.000 0.451 438 D N -2.274 118.236 120.400 0.184 0.000 2.340 438 D HA 0.030 4.669 4.640 -0.000 0.000 0.217 438 D C 1.169 177.645 176.300 0.293 0.000 1.081 438 D CA -0.271 53.844 54.000 0.192 0.000 0.842 438 D CB -0.190 40.715 40.800 0.175 0.000 0.934 438 D HN 0.734 nan 8.370 nan 0.000 0.511 439 W N 2.323 123.699 121.300 0.126 0.000 2.408 439 W HA -0.069 4.591 4.660 -0.000 0.000 0.311 439 W C -1.028 175.558 176.519 0.112 0.000 1.190 439 W CA 0.280 57.724 57.345 0.163 0.000 1.321 439 W CB -0.690 28.946 29.460 0.293 0.000 1.143 439 W HN -0.020 nan 8.180 nan 0.000 0.501 440 P HA -0.269 nan 4.420 nan 0.000 0.217 440 P C 1.054 178.192 177.300 -0.270 0.000 1.148 440 P CA 2.194 65.098 63.100 -0.327 0.000 0.828 440 P CB -0.233 31.400 31.700 -0.111 0.000 0.783 441 E N 0.263 120.387 120.200 -0.125 0.000 2.112 441 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 441 E C 2.125 178.665 176.600 -0.100 0.000 0.979 441 E CA 0.836 57.187 56.400 -0.083 0.000 0.814 441 E CB -1.000 28.695 29.700 -0.009 0.000 0.762 441 E HN 0.218 nan 8.360 nan 0.000 0.460 442 I N 0.416 120.941 120.570 -0.075 0.000 2.353 442 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 442 I C 2.493 178.492 176.117 -0.197 0.000 1.119 442 I CA 0.833 62.120 61.300 -0.020 0.000 1.417 442 I CB -0.308 37.818 38.000 0.211 0.000 1.078 442 I HN 0.112 nan 8.210 nan 0.000 0.421 443 K N 1.515 121.521 120.400 -0.657 0.000 2.044 443 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 443 K C 2.230 178.616 176.600 -0.358 0.000 1.049 443 K CA 2.270 58.035 56.287 -0.871 0.000 0.927 443 K CB -0.141 31.521 32.500 -1.396 0.000 0.713 443 K HN 0.378 nan 8.250 nan 0.000 0.443 444 S N -0.388 115.141 115.700 -0.286 0.000 2.500 444 S HA -0.117 4.353 4.470 -0.000 0.000 0.239 444 S C 1.749 176.278 174.600 -0.120 0.000 0.989 444 S CA 1.500 59.597 58.200 -0.171 0.000 0.951 444 S CB -0.597 62.519 63.200 -0.140 0.000 0.759 444 S HN 0.571 nan 8.310 nan 0.000 0.523 445 T N -1.395 113.098 114.554 -0.102 0.000 3.044 445 T HA 0.372 4.721 4.350 -0.000 0.000 0.250 445 T C 0.268 174.939 174.700 -0.049 0.000 1.081 445 T CA -0.427 61.636 62.100 -0.061 0.000 1.040 445 T CB -0.356 68.494 68.868 -0.030 0.000 0.962 445 T HN 0.167 nan 8.240 nan 0.000 0.506 446 L N 2.552 123.748 121.223 -0.046 0.000 2.305 446 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 446 L C -1.308 175.507 176.870 -0.091 0.000 1.085 446 L CA -2.286 52.545 54.840 -0.016 0.000 0.813 446 L CB 1.173 43.277 42.059 0.074 0.000 1.157 446 L HN -0.107 nan 8.230 nan 0.000 0.436 447 P HA -0.184 nan 4.420 nan 0.000 0.217 447 P C 0.560 177.463 177.300 -0.661 0.000 1.151 447 P CA 1.800 64.680 63.100 -0.367 0.000 0.849 447 P CB 0.082 31.610 31.700 -0.287 0.000 0.787 448 F N -3.737 116.132 119.950 -0.135 0.000 2.781 448 F HA 0.402 4.929 4.527 -0.000 0.000 0.322 448 F C 1.475 177.285 175.800 0.017 0.000 1.108 448 F CA 0.145 58.102 58.000 -0.072 0.000 1.179 448 F CB 0.004 38.938 39.000 -0.111 0.000 1.072 448 F HN -0.128 nan 8.300 nan 0.000 0.545 449 G N 1.198 110.072 108.800 0.123 0.000 2.225 449 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 449 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 449 G C 0.079 175.193 174.900 0.358 0.000 1.024 449 G CA 0.247 45.431 45.100 0.140 0.000 0.784 449 G HN 0.137 nan 8.290 nan 0.000 0.507 450 K N -0.311 120.317 120.400 0.379 0.000 2.443 450 K HA 0.776 5.096 4.320 -0.000 0.000 0.251 450 K C 0.489 177.264 176.600 0.291 0.000 0.972 450 K CA -0.797 55.720 56.287 0.383 0.000 0.833 450 K CB 2.281 34.952 32.500 0.285 0.000 1.317 450 K HN 0.529 nan 8.250 nan 0.000 0.441 451 I N -1.475 119.171 120.570 0.126 0.000 3.002 451 I HA 0.610 4.779 4.170 -0.000 0.000 0.310 451 I C -2.396 173.808 176.117 0.145 0.000 1.087 451 I CA -2.573 58.765 61.300 0.063 0.000 1.017 451 I CB 2.127 40.001 38.000 -0.210 0.000 1.226 451 I HN 0.285 nan 8.210 nan 0.000 0.443 452 P HA 0.379 nan 4.420 nan 0.000 0.274 452 P C -0.928 176.412 177.300 0.067 0.000 1.237 452 P CA -0.082 63.044 63.100 0.043 0.000 0.793 452 P CB 1.499 33.075 31.700 -0.206 0.000 0.977 453 I N -1.557 119.073 120.570 0.099 0.000 2.828 453 I HA 0.652 4.822 4.170 -0.000 0.000 0.302 453 I C -1.462 174.723 176.117 0.113 0.000 1.101 453 I CA -1.574 59.800 61.300 0.123 0.000 1.031 453 I CB 2.291 40.384 38.000 0.155 0.000 1.231 453 I HN 0.105 nan 8.210 nan 0.000 0.427 454 L N 3.492 124.780 121.223 0.108 0.000 2.372 454 L HA 0.526 4.866 4.340 -0.000 0.000 0.274 454 L C -0.806 176.155 176.870 0.151 0.000 0.988 454 L CA 0.097 55.025 54.840 0.147 0.000 0.833 454 L CB 1.631 43.771 42.059 0.135 0.000 1.236 454 L HN 0.677 nan 8.230 nan 0.000 0.410 455 E N 4.080 124.377 120.200 0.162 0.000 2.167 455 E HA 0.432 4.782 4.350 -0.000 0.000 0.284 455 E C -1.072 175.600 176.600 0.121 0.000 1.016 455 E CA -0.511 55.958 56.400 0.115 0.000 0.817 455 E CB 1.795 31.546 29.700 0.086 0.000 1.080 455 E HN 0.420 nan 8.360 nan 0.000 0.397 456 V N 4.361 124.315 119.914 0.066 0.000 2.304 456 V HA 0.068 4.188 4.120 -0.000 0.000 0.278 456 V C -0.287 175.766 176.094 -0.069 0.000 1.018 456 V CA -0.638 61.648 62.300 -0.023 0.000 0.814 456 V CB 1.021 32.874 31.823 0.050 0.000 1.021 456 V HN 0.771 nan 8.190 nan 0.000 0.440 457 D N 4.454 124.788 120.400 -0.110 0.000 2.772 457 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 457 D C 1.361 177.638 176.300 -0.038 0.000 1.143 457 D CA 1.907 55.859 54.000 -0.080 0.000 0.700 457 D CB -1.116 39.634 40.800 -0.083 0.000 1.076 457 D HN 1.293 nan 8.370 nan 0.000 0.430 458 G N -1.494 107.294 108.800 -0.020 0.000 2.258 458 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.233 458 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.233 458 G C 0.348 175.251 174.900 0.005 0.000 1.006 458 G CA 0.158 45.255 45.100 -0.006 0.000 0.620 458 G HN 0.458 nan 8.290 nan 0.000 0.511 459 L N 2.525 123.750 121.223 0.003 0.000 2.319 459 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 459 L C 0.487 177.371 176.870 0.024 0.000 1.099 459 L CA -0.237 54.607 54.840 0.008 0.000 0.828 459 L CB 1.174 43.231 42.059 -0.003 0.000 1.150 459 L HN 0.098 nan 8.230 nan 0.000 0.442 460 T N 5.165 119.740 114.554 0.036 0.000 2.817 460 T HA 0.534 4.884 4.350 -0.000 0.000 0.293 460 T C 0.015 174.760 174.700 0.076 0.000 0.964 460 T CA -0.289 61.848 62.100 0.063 0.000 1.085 460 T CB 0.712 69.621 68.868 0.068 0.000 0.921 460 T HN 0.290 nan 8.240 nan 0.000 0.502 461 L N 4.562 125.833 121.223 0.080 0.000 2.354 461 L HA 0.641 4.981 4.340 -0.000 0.000 0.269 461 L C 0.170 177.130 176.870 0.150 0.000 1.005 461 L CA -1.210 53.669 54.840 0.064 0.000 0.819 461 L CB 1.699 43.708 42.059 -0.083 0.000 1.311 461 L HN 0.764 nan 8.230 nan 0.000 0.423 462 H N 1.261 120.322 119.070 -0.016 0.000 2.906 462 H HA 0.520 5.076 4.556 -0.000 0.000 0.337 462 H C -1.340 173.958 175.328 -0.050 0.000 1.257 462 H CA -0.902 55.145 56.048 -0.000 0.000 1.192 462 H CB 1.731 31.532 29.762 0.064 0.000 1.912 462 H HN 0.512 nan 8.280 nan 0.000 0.573 463 Q N 0.496 120.238 119.800 -0.096 0.000 2.584 463 Q HA -0.138 4.202 4.340 -0.000 0.000 0.235 463 Q C 1.175 177.085 176.000 -0.150 0.000 1.360 463 Q CA 0.800 56.502 55.803 -0.167 0.000 0.626 463 Q CB -1.039 27.497 28.738 -0.336 0.000 0.753 463 Q HN 1.045 nan 8.270 nan 0.000 0.316 464 S N 1.718 117.349 115.700 -0.114 0.000 2.374 464 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 464 S C 1.685 176.188 174.600 -0.163 0.000 1.037 464 S CA 1.721 59.834 58.200 -0.146 0.000 1.024 464 S CB -0.111 63.007 63.200 -0.138 0.000 0.861 464 S HN 0.625 nan 8.310 nan 0.000 0.456 465 L N 1.148 122.295 121.223 -0.127 0.000 2.156 465 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 465 L C 3.180 179.972 176.870 -0.130 0.000 1.095 465 L CA 0.873 55.656 54.840 -0.095 0.000 0.770 465 L CB -0.882 41.154 42.059 -0.039 0.000 0.914 465 L HN 0.475 nan 8.230 nan 0.000 0.439 466 A N 0.670 123.401 122.820 -0.148 0.000 1.898 466 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 466 A C 2.214 179.694 177.584 -0.174 0.000 1.181 466 A CA 1.358 53.301 52.037 -0.156 0.000 0.620 466 A CB -0.525 18.349 19.000 -0.210 0.000 0.819 466 A HN 0.320 nan 8.150 nan 0.000 0.442 467 I N -0.285 120.165 120.570 -0.200 0.000 2.202 467 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 467 I C 2.996 178.951 176.117 -0.271 0.000 1.091 467 I CA 1.022 62.214 61.300 -0.180 0.000 1.368 467 I CB -0.397 37.492 38.000 -0.186 0.000 1.058 467 I HN 0.350 nan 8.210 nan 0.000 0.410 468 A N 0.795 123.359 122.820 -0.426 0.000 1.908 468 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 468 A C 2.440 179.424 177.584 -0.999 0.000 1.181 468 A CA 1.992 53.592 52.037 -0.728 0.000 0.627 468 A CB -0.700 17.826 19.000 -0.789 0.000 0.818 468 A HN 0.357 nan 8.150 nan 0.000 0.445 469 R N -2.049 117.957 120.500 -0.824 0.000 2.081 469 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 469 R C 2.111 178.208 176.300 -0.338 0.000 1.131 469 R CA 1.885 57.631 56.100 -0.592 0.000 0.960 469 R CB -0.532 29.666 30.300 -0.171 0.000 0.856 469 R HN 0.625 nan 8.270 nan 0.000 0.436 470 Y N 1.084 121.185 120.300 -0.332 0.000 2.165 470 Y HA -0.191 4.358 4.550 -0.000 0.000 0.286 470 Y C 1.691 177.449 175.900 -0.237 0.000 1.155 470 Y CA 1.776 59.743 58.100 -0.222 0.000 1.164 470 Y CB -0.217 38.143 38.460 -0.166 0.000 0.978 470 Y HN 0.056 nan 8.280 nan 0.000 0.513 471 L N -0.358 120.638 121.223 -0.378 0.000 2.291 471 L HA -0.093 4.246 4.340 -0.000 0.000 0.214 471 L C 2.136 178.749 176.870 -0.429 0.000 1.120 471 L CA 1.529 56.091 54.840 -0.463 0.000 0.799 471 L CB -0.650 41.112 42.059 -0.495 0.000 0.925 471 L HN 0.383 nan 8.230 nan 0.000 0.446 472 T N -4.092 110.170 114.554 -0.487 0.000 3.060 472 T HA 0.016 4.366 4.350 -0.000 0.000 0.249 472 T C 0.817 175.354 174.700 -0.272 0.000 1.079 472 T CA -0.318 61.532 62.100 -0.417 0.000 1.013 472 T CB 0.067 68.534 68.868 -0.668 0.000 0.975 472 T HN 0.040 nan 8.240 nan 0.000 0.518 473 K N 2.019 122.260 120.400 -0.265 0.000 2.412 473 K HA 0.058 4.377 4.320 -0.000 0.000 0.281 473 K C -0.023 176.493 176.600 -0.140 0.000 1.027 473 K CA 0.096 56.283 56.287 -0.168 0.000 0.989 473 K CB 0.072 32.475 32.500 -0.161 0.000 0.935 473 K HN 0.163 nan 8.250 nan 0.000 0.475 474 N N 0.779 119.427 118.700 -0.088 0.000 2.878 474 N HA -0.168 4.572 4.740 -0.000 0.000 0.247 474 N C -0.560 174.916 175.510 -0.058 0.000 1.021 474 N CA 1.592 54.602 53.050 -0.066 0.000 0.873 474 N CB -1.704 36.741 38.487 -0.070 0.000 1.128 474 N HN 0.849 nan 8.380 nan 0.000 0.571 475 T N -2.797 111.718 114.554 -0.064 0.000 2.940 475 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 475 T C 0.789 175.473 174.700 -0.026 0.000 1.045 475 T CA -0.183 61.895 62.100 -0.037 0.000 1.018 475 T CB 1.915 70.757 68.868 -0.043 0.000 1.151 475 T HN -0.005 nan 8.240 nan 0.000 0.529 476 D N 0.125 120.529 120.400 0.007 0.000 2.363 476 D HA 0.004 4.644 4.640 -0.000 0.000 0.226 476 D C 1.384 177.637 176.300 -0.078 0.000 1.020 476 D CA -0.026 53.966 54.000 -0.012 0.000 0.892 476 D CB -0.257 40.558 40.800 0.025 0.000 0.900 476 D HN 0.259 nan 8.370 nan 0.000 0.531 477 L N 0.082 121.242 121.223 -0.105 0.000 2.509 477 L HA 0.371 4.711 4.340 -0.000 0.000 0.222 477 L C 0.993 177.838 176.870 -0.041 0.000 1.123 477 L CA -0.057 54.651 54.840 -0.221 0.000 0.856 477 L CB -0.571 41.301 42.059 -0.312 0.000 0.985 477 L HN 0.122 nan 8.230 nan 0.000 0.456 478 A N -1.265 121.550 122.820 -0.009 0.000 2.264 478 A HA 0.637 4.957 4.320 -0.000 0.000 0.304 478 A C 0.706 178.298 177.584 0.013 0.000 1.100 478 A CA -0.029 52.047 52.037 0.066 0.000 0.839 478 A CB -0.049 18.968 19.000 0.028 0.000 1.121 478 A HN 0.257 nan 8.150 nan 0.000 0.496 479 G N -0.704 108.110 108.800 0.025 0.000 2.664 479 G HA2 0.210 4.170 3.960 -0.000 0.000 0.242 479 G HA3 0.210 4.170 3.960 -0.000 0.000 0.242 479 G C 0.285 175.185 174.900 -0.000 0.000 1.225 479 G CA -0.046 45.056 45.100 0.004 0.000 0.849 479 G HN 0.837 nan 8.290 nan 0.000 0.581 480 N N -1.212 117.489 118.700 0.002 0.000 2.412 480 N HA 0.090 4.830 4.740 -0.000 0.000 0.184 480 N C 0.560 176.071 175.510 0.002 0.000 1.101 480 N CA 0.758 53.809 53.050 0.000 0.000 0.881 480 N CB 0.336 38.825 38.487 0.004 0.000 0.969 480 N HN 0.659 nan 8.380 nan 0.000 0.459 481 T N -3.754 110.802 114.554 0.003 0.000 2.816 481 T HA 0.253 4.603 4.350 -0.000 0.000 0.299 481 T C 0.390 175.080 174.700 -0.016 0.000 1.230 481 T CA -0.825 61.273 62.100 -0.004 0.000 1.007 481 T CB 1.914 70.782 68.868 0.001 0.000 1.289 481 T HN -0.162 nan 8.240 nan 0.000 0.508 482 E N -0.012 120.174 120.200 -0.024 0.000 2.110 482 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 482 E C 1.870 178.426 176.600 -0.073 0.000 0.988 482 E CA 1.165 57.543 56.400 -0.037 0.000 0.804 482 E CB -0.153 29.527 29.700 -0.033 0.000 0.745 482 E HN 0.472 nan 8.360 nan 0.000 0.458 483 M N 0.509 120.057 119.600 -0.086 0.000 2.117 483 M HA -0.156 4.323 4.480 -0.000 0.000 0.262 483 M C 1.934 178.074 176.300 -0.266 0.000 1.065 483 M CA 1.559 56.752 55.300 -0.179 0.000 1.114 483 M CB -0.688 31.847 32.600 -0.109 0.000 1.361 483 M HN 0.101 nan 8.290 nan 0.000 0.408 484 E N -0.224 119.936 120.200 -0.065 0.000 2.106 484 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 484 E C 2.041 178.642 176.600 0.002 0.000 0.984 484 E CA 0.872 57.304 56.400 0.054 0.000 0.806 484 E CB -0.092 29.656 29.700 0.079 0.000 0.750 484 E HN 0.595 nan 8.360 nan 0.000 0.458 485 Q N -0.129 119.653 119.800 -0.031 0.000 2.170 485 Q HA -0.160 4.179 4.340 -0.000 0.000 0.203 485 Q C 2.327 178.297 176.000 -0.049 0.000 0.976 485 Q CA 1.032 56.826 55.803 -0.015 0.000 0.858 485 Q CB -0.212 28.526 28.738 0.001 0.000 0.907 485 Q HN 0.327 nan 8.270 nan 0.000 0.433 486 C N 0.333 119.561 119.300 -0.121 0.000 2.446 486 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 486 C C 2.457 177.377 174.990 -0.116 0.000 1.275 486 C CA 0.552 59.482 59.018 -0.146 0.000 1.727 486 C CB -0.824 26.781 27.740 -0.225 0.000 2.010 486 C HN 0.530 nan 8.230 nan 0.000 0.486 487 H N 0.020 119.074 119.070 -0.026 0.000 2.353 487 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 487 H C 2.369 177.642 175.328 -0.092 0.000 1.090 487 H CA 1.979 58.016 56.048 -0.017 0.000 1.327 487 H CB -0.844 28.952 29.762 0.057 0.000 1.383 487 H HN 0.394 nan 8.280 nan 0.000 0.508 488 V N 1.397 121.303 119.914 -0.013 0.000 2.261 488 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 488 V C 2.130 178.017 176.094 -0.344 0.000 1.047 488 V CA 2.079 64.243 62.300 -0.225 0.000 1.015 488 V CB -0.364 31.289 31.823 -0.284 0.000 0.642 488 V HN 0.327 nan 8.190 nan 0.000 0.446 489 D N 0.290 120.557 120.400 -0.222 0.000 2.123 489 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 489 D C 2.197 178.398 176.300 -0.164 0.000 0.992 489 D CA 1.742 55.630 54.000 -0.186 0.000 0.833 489 D CB -0.365 40.401 40.800 -0.057 0.000 0.954 489 D HN 0.450 nan 8.370 nan 0.000 0.455 490 A N 0.853 123.606 122.820 -0.112 0.000 1.898 490 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 490 A C 2.194 179.697 177.584 -0.134 0.000 1.181 490 A CA 0.801 52.784 52.037 -0.090 0.000 0.620 490 A CB -0.436 18.541 19.000 -0.038 0.000 0.819 490 A HN 0.120 nan 8.150 nan 0.000 0.442 491 I N -0.081 120.381 120.570 -0.180 0.000 2.252 491 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 491 I C 2.511 178.557 176.117 -0.118 0.000 1.102 491 I CA 1.096 62.274 61.300 -0.203 0.000 1.385 491 I CB -1.213 36.657 38.000 -0.217 0.000 1.064 491 I HN 0.132 nan 8.210 nan 0.000 0.414 492 V N 1.004 120.793 119.914 -0.209 0.000 2.343 492 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 492 V C 2.141 178.198 176.094 -0.061 0.000 1.051 492 V CA 1.883 64.058 62.300 -0.208 0.000 1.036 492 V CB -0.619 30.824 31.823 -0.633 0.000 0.654 492 V HN 0.296 nan 8.190 nan 0.000 0.451 493 D N -0.387 119.965 120.400 -0.080 0.000 2.144 493 D HA -0.117 4.522 4.640 -0.000 0.000 0.200 493 D C 2.311 178.640 176.300 0.047 0.000 0.978 493 D CA 1.566 55.560 54.000 -0.010 0.000 0.833 493 D CB -0.329 40.454 40.800 -0.027 0.000 0.961 493 D HN 0.347 nan 8.370 nan 0.000 0.470 494 T N 0.603 115.168 114.554 0.017 0.000 2.746 494 T HA -0.063 4.286 4.350 -0.000 0.000 0.267 494 T C 2.113 176.890 174.700 0.129 0.000 1.039 494 T CA 0.593 62.714 62.100 0.033 0.000 1.142 494 T CB -0.169 68.667 68.868 -0.054 0.000 0.866 494 T HN 0.120 nan 8.240 nan 0.000 0.444 495 L N 0.578 121.909 121.223 0.180 0.000 2.056 495 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 495 L C 2.549 179.629 176.870 0.350 0.000 1.078 495 L CA 1.316 56.330 54.840 0.291 0.000 0.749 495 L CB -0.493 41.773 42.059 0.346 0.000 0.901 495 L HN 0.199 nan 8.230 nan 0.000 0.433 496 D N 0.063 120.688 120.400 0.375 0.000 2.117 496 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 496 D C 1.722 178.166 176.300 0.240 0.000 0.987 496 D CA 1.236 55.433 54.000 0.330 0.000 0.829 496 D CB 0.072 41.009 40.800 0.228 0.000 0.961 496 D HN 0.179 nan 8.370 nan 0.000 0.460 497 D N -0.707 119.814 120.400 0.201 0.000 2.116 497 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 497 D C 1.769 178.208 176.300 0.231 0.000 0.998 497 D CA 0.701 54.805 54.000 0.174 0.000 0.836 497 D CB -0.540 40.342 40.800 0.136 0.000 0.951 497 D HN 0.266 nan 8.370 nan 0.000 0.449 498 F N 0.987 121.018 119.950 0.135 0.000 2.113 498 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 498 F C 2.192 178.180 175.800 0.313 0.000 1.103 498 F CA 1.058 59.160 58.000 0.169 0.000 1.248 498 F CB -0.207 38.899 39.000 0.177 0.000 0.999 498 F HN -0.177 nan 8.300 nan 0.000 0.475 499 M N -0.380 119.368 119.600 0.247 0.000 2.159 499 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 499 M C 2.245 178.788 176.300 0.405 0.000 1.063 499 M CA 1.316 56.773 55.300 0.261 0.000 1.110 499 M CB -1.783 30.941 32.600 0.207 0.000 1.374 499 M HN 0.065 nan 8.290 nan 0.000 0.411 500 S N -0.264 115.599 115.700 0.272 0.000 2.481 500 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 500 S C 2.074 176.743 174.600 0.115 0.000 0.996 500 S CA 0.562 58.910 58.200 0.246 0.000 0.942 500 S CB -0.422 62.881 63.200 0.172 0.000 0.768 500 S HN 0.501 nan 8.310 nan 0.000 0.520 501 C N 0.884 120.169 119.300 -0.025 0.000 2.435 501 C HA 0.101 4.561 4.460 -0.000 0.000 0.279 501 C C 0.868 175.587 174.990 -0.452 0.000 1.321 501 C CA -0.277 58.594 59.018 -0.246 0.000 1.752 501 C CB -1.319 26.183 27.740 -0.396 0.000 1.959 501 C HN 0.416 nan 8.230 nan 0.000 0.500 502 F N 2.701 122.273 119.950 -0.630 0.000 2.538 502 F HA 0.214 4.741 4.527 -0.000 0.000 0.371 502 F C -1.455 173.814 175.800 -0.885 0.000 1.087 502 F CA -2.065 55.251 58.000 -1.141 0.000 1.250 502 F CB -0.027 37.716 39.000 -2.095 0.000 1.110 502 F HN 0.090 nan 8.300 nan 0.000 0.570 503 P HA 0.014 nan 4.420 nan 0.000 0.231 503 P C 0.057 177.393 177.300 0.059 0.000 1.811 503 P CA -0.079 62.967 63.100 -0.090 0.000 1.051 503 P CB -0.315 31.372 31.700 -0.021 0.000 1.951 504 W N 2.397 123.821 121.300 0.207 0.000 2.363 504 W HA -0.063 4.596 4.660 -0.000 0.000 0.296 504 W C 2.203 178.796 176.519 0.122 0.000 1.212 504 W CA 1.066 58.533 57.345 0.204 0.000 1.260 504 W CB -0.957 28.584 29.460 0.135 0.000 1.131 504 W HN 0.260 nan 8.180 nan 0.000 0.530 505 A N -0.121 122.884 122.820 0.308 0.000 2.308 505 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 505 A C 0.476 178.136 177.584 0.126 0.000 1.216 505 A CA -0.082 52.069 52.037 0.190 0.000 0.864 505 A CB -0.491 18.618 19.000 0.182 0.000 0.902 505 A HN 0.026 nan 8.150 nan 0.000 0.499 506 E N 1.018 121.287 120.200 0.115 0.000 2.415 506 E HA 0.048 4.398 4.350 -0.000 0.000 0.260 506 E C 0.822 177.451 176.600 0.049 0.000 1.016 506 E CA 0.271 56.713 56.400 0.071 0.000 0.924 506 E CB 0.440 30.175 29.700 0.057 0.000 0.961 506 E HN 0.115 nan 8.360 nan 0.000 0.459 507 K N 3.426 123.850 120.400 0.040 0.000 2.305 507 K HA 0.028 4.348 4.320 -0.000 0.000 0.199 507 K C -0.048 176.560 176.600 0.014 0.000 1.047 507 K CA 0.466 56.768 56.287 0.026 0.000 0.976 507 K CB 0.216 32.734 32.500 0.029 0.000 0.765 507 K HN 0.400 nan 8.250 nan 0.000 0.474 508 K N 2.141 122.550 120.400 0.014 0.000 2.111 508 K HA 0.046 4.366 4.320 -0.000 0.000 0.249 508 K C 0.773 177.371 176.600 -0.003 0.000 1.157 508 K CA -0.122 56.168 56.287 0.006 0.000 1.048 508 K CB 0.534 33.038 32.500 0.008 0.000 1.498 508 K HN -0.068 nan 8.250 nan 0.000 0.344 509 Q N 1.200 120.993 119.800 -0.013 0.000 2.133 509 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 509 Q C 1.129 177.113 176.000 -0.027 0.000 0.991 509 Q CA 1.855 57.639 55.803 -0.031 0.000 0.867 509 Q CB 0.037 28.755 28.738 -0.034 0.000 0.911 509 Q HN 0.510 nan 8.270 nan 0.000 0.417 510 D N -0.867 119.524 120.400 -0.014 0.000 2.133 510 D HA -0.142 4.497 4.640 -0.000 0.000 0.195 510 D C 1.706 178.003 176.300 -0.005 0.000 0.997 510 D CA 1.496 55.491 54.000 -0.008 0.000 0.840 510 D CB 0.043 40.840 40.800 -0.004 0.000 0.947 510 D HN 0.158 nan 8.370 nan 0.000 0.452 511 V N 0.759 120.672 119.914 -0.003 0.000 2.788 511 V HA -0.119 4.001 4.120 -0.000 0.000 0.251 511 V C 2.369 178.469 176.094 0.009 0.000 1.068 511 V CA 0.896 63.196 62.300 -0.000 0.000 1.090 511 V CB -0.236 31.586 31.823 -0.001 0.000 0.710 511 V HN 0.106 nan 8.190 nan 0.000 0.467 512 K N 0.887 121.291 120.400 0.008 0.000 1.984 512 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 512 K C 2.219 178.849 176.600 0.051 0.000 1.046 512 K CA 1.995 58.301 56.287 0.031 0.000 0.934 512 K CB -0.119 32.358 32.500 -0.040 0.000 0.717 512 K HN 0.359 nan 8.250 nan 0.000 0.438 513 E N 0.768 120.941 120.200 -0.044 0.000 2.160 513 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 513 E C 2.056 178.694 176.600 0.062 0.000 0.991 513 E CA 1.326 57.706 56.400 -0.033 0.000 0.810 513 E CB -0.093 29.580 29.700 -0.045 0.000 0.742 513 E HN 0.293 nan 8.360 nan 0.000 0.466 514 Q N -0.258 119.567 119.800 0.042 0.000 2.046 514 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 514 Q C 2.058 178.078 176.000 0.033 0.000 0.975 514 Q CA 1.810 57.634 55.803 0.036 0.000 0.836 514 Q CB -0.239 28.506 28.738 0.011 0.000 0.896 514 Q HN 0.411 nan 8.270 nan 0.000 0.428 515 M N -0.358 119.255 119.600 0.022 0.000 2.200 515 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 515 M C 1.615 177.849 176.300 -0.110 0.000 1.066 515 M CA 1.201 56.459 55.300 -0.070 0.000 1.127 515 M CB -0.613 31.913 32.600 -0.123 0.000 1.379 515 M HN 0.121 nan 8.290 nan 0.000 0.420 516 F N 0.811 120.651 119.950 -0.183 0.000 2.069 516 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 516 F C 2.123 177.912 175.800 -0.020 0.000 1.113 516 F CA 2.203 60.128 58.000 -0.125 0.000 1.214 516 F CB -1.108 37.837 39.000 -0.093 0.000 0.978 516 F HN 0.346 nan 8.300 nan 0.000 0.474 517 N N -0.521 118.308 118.700 0.215 0.000 2.149 517 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 517 N C 1.738 177.350 175.510 0.170 0.000 1.019 517 N CA 0.968 54.124 53.050 0.178 0.000 0.857 517 N CB -0.089 38.484 38.487 0.143 0.000 0.997 517 N HN 0.239 nan 8.380 nan 0.000 0.426 518 E N 1.195 121.461 120.200 0.110 0.000 2.047 518 E HA -0.095 4.254 4.350 -0.000 0.000 0.191 518 E C 2.217 178.906 176.600 0.148 0.000 0.987 518 E CA 0.686 57.166 56.400 0.134 0.000 0.799 518 E CB -0.260 29.425 29.700 -0.026 0.000 0.752 518 E HN 0.402 nan 8.360 nan 0.000 0.449 519 L N 0.446 121.634 121.223 -0.058 0.000 2.083 519 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 519 L C 2.577 179.569 176.870 0.204 0.000 1.083 519 L CA 0.835 55.612 54.840 -0.105 0.000 0.752 519 L CB -0.381 41.156 42.059 -0.870 0.000 0.899 519 L HN 0.088 nan 8.230 nan 0.000 0.433 520 L N -1.267 120.089 121.223 0.221 0.000 2.131 520 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 520 L C 2.506 179.496 176.870 0.200 0.000 1.087 520 L CA 1.078 56.103 54.840 0.308 0.000 0.767 520 L CB -0.628 41.619 42.059 0.313 0.000 0.917 520 L HN 0.207 nan 8.230 nan 0.000 0.441 521 T N -1.607 113.042 114.554 0.158 0.000 2.896 521 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 521 T C 1.447 176.045 174.700 -0.171 0.000 1.050 521 T CA 1.260 63.351 62.100 -0.015 0.000 1.140 521 T CB -0.086 68.757 68.868 -0.042 0.000 0.877 521 T HN 0.185 nan 8.240 nan 0.000 0.457 522 Y N 1.114 121.462 120.300 0.081 0.000 2.351 522 Y HA 0.253 4.802 4.550 -0.000 0.000 0.291 522 Y C 2.386 178.379 175.900 0.154 0.000 1.153 522 Y CA 0.139 58.300 58.100 0.101 0.000 1.193 522 Y CB -0.482 38.035 38.460 0.095 0.000 1.187 522 Y HN 0.050 nan 8.280 nan 0.000 0.524 523 N N 0.690 119.587 118.700 0.328 0.000 2.058 523 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 523 N C 1.967 177.499 175.510 0.036 0.000 1.037 523 N CA 1.578 54.771 53.050 0.238 0.000 0.848 523 N CB -0.786 37.904 38.487 0.339 0.000 1.021 523 N HN 0.339 nan 8.380 nan 0.000 0.422 524 A N 1.440 124.316 122.820 0.092 0.000 1.884 524 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 524 A C -0.107 177.425 177.584 -0.088 0.000 1.197 524 A CA 1.823 53.826 52.037 -0.056 0.000 0.637 524 A CB -1.755 17.406 19.000 0.267 0.000 0.827 524 A HN 0.235 nan 8.150 nan 0.000 0.450 525 P HA -0.176 nan 4.420 nan 0.000 0.216 525 P C 1.194 178.397 177.300 -0.162 0.000 1.153 525 P CA 1.579 64.617 63.100 -0.103 0.000 0.858 525 P CB -0.252 31.333 31.700 -0.192 0.000 0.789 526 H N -1.367 117.674 119.070 -0.049 0.000 2.357 526 H HA -0.064 4.491 4.556 -0.000 0.000 0.301 526 H C 1.935 177.182 175.328 -0.136 0.000 1.082 526 H CA 1.091 57.100 56.048 -0.066 0.000 1.342 526 H CB -0.910 28.825 29.762 -0.045 0.000 1.389 526 H HN 0.048 nan 8.280 nan 0.000 0.511 527 L N 0.530 121.687 121.223 -0.111 0.000 2.056 527 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 527 L C 2.177 178.904 176.870 -0.238 0.000 1.078 527 L CA 1.282 55.989 54.840 -0.223 0.000 0.749 527 L CB -0.496 41.295 42.059 -0.446 0.000 0.901 527 L HN 0.052 nan 8.230 nan 0.000 0.433 528 M N -0.999 118.453 119.600 -0.247 0.000 2.108 528 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 528 M C 2.334 178.282 176.300 -0.586 0.000 1.066 528 M CA 1.677 56.739 55.300 -0.396 0.000 1.107 528 M CB -1.379 31.017 32.600 -0.340 0.000 1.356 528 M HN 0.392 nan 8.290 nan 0.000 0.406 529 Q N 1.014 120.607 119.800 -0.346 0.000 2.050 529 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 529 Q C 1.484 177.407 176.000 -0.129 0.000 0.980 529 Q CA 1.860 57.568 55.803 -0.158 0.000 0.840 529 Q CB -0.313 28.442 28.738 0.028 0.000 0.898 529 Q HN 0.404 nan 8.270 nan 0.000 0.424 530 D N -0.275 120.057 120.400 -0.113 0.000 2.123 530 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 530 D C 1.906 178.136 176.300 -0.116 0.000 0.992 530 D CA 1.153 55.101 54.000 -0.087 0.000 0.833 530 D CB -0.192 40.554 40.800 -0.091 0.000 0.954 530 D HN 0.304 nan 8.370 nan 0.000 0.455 531 L N 0.504 121.592 121.223 -0.225 0.000 2.056 531 L HA -0.165 4.174 4.340 -0.000 0.000 0.207 531 L C 2.229 178.964 176.870 -0.225 0.000 1.078 531 L CA 1.006 55.675 54.840 -0.285 0.000 0.749 531 L CB -0.312 41.437 42.059 -0.516 0.000 0.901 531 L HN -0.047 nan 8.230 nan 0.000 0.433 532 D N -0.270 119.976 120.400 -0.256 0.000 2.097 532 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 532 D C 2.063 178.323 176.300 -0.066 0.000 0.989 532 D CA 1.745 55.655 54.000 -0.150 0.000 0.827 532 D CB 0.059 40.817 40.800 -0.070 0.000 0.966 532 D HN 0.139 nan 8.370 nan 0.000 0.456 533 T N -0.626 113.904 114.554 -0.040 0.000 2.746 533 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 533 T C 1.716 176.404 174.700 -0.020 0.000 1.039 533 T CA 1.244 63.333 62.100 -0.019 0.000 1.142 533 T CB -0.614 68.252 68.868 -0.003 0.000 0.866 533 T HN 0.265 nan 8.240 nan 0.000 0.444 534 Y N 1.387 121.610 120.300 -0.129 0.000 2.181 534 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 534 Y C 2.098 177.916 175.900 -0.137 0.000 1.146 534 Y CA 0.921 58.939 58.100 -0.136 0.000 1.164 534 Y CB -0.390 37.975 38.460 -0.159 0.000 0.982 534 Y HN 0.117 nan 8.280 nan 0.000 0.515 535 L N 0.041 121.226 121.223 -0.065 0.000 2.109 535 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 535 L C 1.704 178.483 176.870 -0.151 0.000 1.086 535 L CA 1.571 56.334 54.840 -0.127 0.000 0.760 535 L CB -1.127 40.870 42.059 -0.102 0.000 0.910 535 L HN 0.508 nan 8.230 nan 0.000 0.437 536 G N -0.815 107.914 108.800 -0.117 0.000 2.582 536 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.288 536 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.288 536 G C 0.746 175.595 174.900 -0.084 0.000 1.247 536 G CA 0.047 45.088 45.100 -0.099 0.000 0.972 536 G HN 0.898 nan 8.290 nan 0.000 0.557 537 G N 0.078 108.829 108.800 -0.081 0.000 3.371 537 G HA2 0.447 4.407 3.960 -0.000 0.000 0.248 537 G HA3 0.447 4.407 3.960 -0.000 0.000 0.248 537 G C 0.792 175.640 174.900 -0.086 0.000 1.161 537 G CA 0.528 45.584 45.100 -0.073 0.000 0.796 537 G HN 0.672 nan 8.290 nan 0.000 0.539 538 R N -0.040 120.401 120.500 -0.099 0.000 2.679 538 R HA 0.213 4.553 4.340 -0.000 0.000 0.269 538 R C 1.051 177.268 176.300 -0.138 0.000 1.076 538 R CA -0.211 55.831 56.100 -0.097 0.000 1.160 538 R CB 1.096 31.340 30.300 -0.093 0.000 1.054 538 R HN 0.253 nan 8.270 nan 0.000 0.507 539 E N 1.001 121.098 120.200 -0.171 0.000 2.046 539 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 539 E C -0.385 175.843 176.600 -0.619 0.000 0.982 539 E CA 0.985 57.129 56.400 -0.427 0.000 0.800 539 E CB 0.244 29.671 29.700 -0.455 0.000 0.756 539 E HN 0.378 nan 8.360 nan 0.000 0.449 540 W N -0.909 120.398 121.300 0.010 0.000 2.850 540 W HA 0.368 5.028 4.660 -0.000 0.000 0.349 540 W C 0.809 177.325 176.519 -0.005 0.000 1.133 540 W CA -0.826 56.533 57.345 0.023 0.000 1.117 540 W CB 0.507 29.984 29.460 0.029 0.000 1.442 540 W HN -0.148 nan 8.180 nan 0.000 0.575 541 L N 1.043 122.426 121.223 0.267 0.000 2.083 541 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 541 L C 0.219 177.178 176.870 0.149 0.000 1.083 541 L CA 1.351 56.295 54.840 0.173 0.000 0.752 541 L CB -0.407 41.751 42.059 0.164 0.000 0.899 541 L HN 0.257 nan 8.230 nan 0.000 0.433 542 I N -1.091 119.564 120.570 0.141 0.000 2.533 542 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 542 I C 0.589 176.755 176.117 0.082 0.000 1.056 542 I CA -0.167 61.185 61.300 0.088 0.000 1.057 542 I CB 1.450 39.496 38.000 0.077 0.000 1.240 542 I HN 0.145 nan 8.210 nan 0.000 0.423 543 G N 5.620 114.456 108.800 0.060 0.000 2.601 543 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 543 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 543 G C 0.195 175.162 174.900 0.113 0.000 1.294 543 G CA 0.312 45.449 45.100 0.062 0.000 0.912 543 G HN 0.727 nan 8.290 nan 0.000 0.574 544 M N 0.360 120.024 119.600 0.105 0.000 2.404 544 M HA 0.572 5.051 4.480 -0.000 0.000 0.271 544 M C 0.636 177.062 176.300 0.211 0.000 1.128 544 M CA -0.046 55.361 55.300 0.178 0.000 0.982 544 M CB -0.352 32.315 32.600 0.112 0.000 1.445 544 M HN 1.500 nan 8.290 nan 0.000 0.495 545 S N -1.573 114.133 115.700 0.010 0.000 2.618 545 S HA 0.762 5.232 4.470 -0.000 0.000 0.277 545 S C -0.529 173.546 174.600 -0.875 0.000 1.138 545 S CA -1.020 56.960 58.200 -0.368 0.000 0.844 545 S CB 1.642 64.720 63.200 -0.203 0.000 1.127 545 S HN 0.152 nan 8.310 nan 0.000 0.474 546 V N 2.342 121.377 119.914 -1.466 0.000 2.843 546 V HA 0.572 4.692 4.120 -0.000 0.000 0.305 546 V C 0.310 176.017 176.094 -0.645 0.000 1.065 546 V CA 1.176 62.689 62.300 -1.311 0.000 1.116 546 V CB 0.753 31.753 31.823 -1.371 0.000 0.968 546 V HN 1.365 nan 8.190 nan 0.000 0.487 547 T N 3.967 118.242 114.554 -0.465 0.000 2.838 547 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 547 T C 0.622 175.044 174.700 -0.463 0.000 1.113 547 T CA -0.197 61.679 62.100 -0.372 0.000 1.008 547 T CB 1.363 70.103 68.868 -0.213 0.000 1.259 547 T HN 0.896 nan 8.240 nan 0.000 0.520 548 W N 0.289 121.247 121.300 -0.571 0.000 2.721 548 W HA 0.252 4.911 4.660 -0.000 0.000 0.245 548 W C 1.371 177.823 176.519 -0.113 0.000 1.276 548 W CA 0.399 57.429 57.345 -0.526 0.000 1.342 548 W CB -1.731 27.507 29.460 -0.369 0.000 1.135 548 W HN 0.811 nan 8.180 nan 0.000 0.654 549 A N 1.699 124.280 122.820 -0.400 0.000 1.897 549 A HA -0.186 4.133 4.320 -0.000 0.000 0.215 549 A C 1.865 179.522 177.584 0.121 0.000 1.181 549 A CA 1.800 53.683 52.037 -0.256 0.000 0.620 549 A CB -0.783 18.049 19.000 -0.279 0.000 0.821 549 A HN 0.128 nan 8.150 nan 0.000 0.443 550 D N -0.583 119.920 120.400 0.171 0.000 2.144 550 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 550 D C 1.627 178.268 176.300 0.569 0.000 0.984 550 D CA 1.036 55.288 54.000 0.419 0.000 0.834 550 D CB -0.346 40.739 40.800 0.475 0.000 0.955 550 D HN 0.379 nan 8.370 nan 0.000 0.465 551 F N 0.591 120.685 119.950 0.240 0.000 2.075 551 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 551 F C 2.411 178.307 175.800 0.161 0.000 1.113 551 F CA 0.386 58.535 58.000 0.247 0.000 1.218 551 F CB -1.388 37.770 39.000 0.263 0.000 0.984 551 F HN -0.001 nan 8.300 nan 0.000 0.472 552 Y N -0.371 120.084 120.300 0.258 0.000 2.207 552 Y HA -0.274 4.276 4.550 -0.000 0.000 0.287 552 Y C 2.522 178.506 175.900 0.140 0.000 1.156 552 Y CA 1.436 59.605 58.100 0.115 0.000 1.182 552 Y CB -0.770 37.730 38.460 0.068 0.000 0.979 552 Y HN 0.290 nan 8.280 nan 0.000 0.521 553 W N 1.146 122.506 121.300 0.100 0.000 2.355 553 W HA -0.270 4.390 4.660 -0.000 0.000 0.309 553 W C 2.056 178.584 176.519 0.014 0.000 1.206 553 W CA 1.803 59.168 57.345 0.033 0.000 1.284 553 W CB -0.302 29.210 29.460 0.086 0.000 1.145 553 W HN 0.233 nan 8.180 nan 0.000 0.502 554 E N 1.199 121.268 120.200 -0.218 0.000 2.058 554 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 554 E C 1.949 178.351 176.600 -0.331 0.000 0.997 554 E CA 2.625 58.836 56.400 -0.315 0.000 0.801 554 E CB -1.028 28.705 29.700 0.055 0.000 0.746 554 E HN 0.435 nan 8.360 nan 0.000 0.450 555 I N -0.081 120.303 120.570 -0.309 0.000 2.202 555 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 555 I C 2.401 178.297 176.117 -0.369 0.000 1.091 555 I CA 1.060 62.139 61.300 -0.369 0.000 1.368 555 I CB -0.327 37.388 38.000 -0.475 0.000 1.058 555 I HN 0.298 nan 8.210 nan 0.000 0.410 556 C N 0.504 119.532 119.300 -0.453 0.000 2.453 556 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 556 C C 3.306 178.123 174.990 -0.288 0.000 1.262 556 C CA 1.347 60.152 59.018 -0.355 0.000 1.718 556 C CB -1.098 26.461 27.740 -0.301 0.000 2.031 556 C HN 0.641 nan 8.230 nan 0.000 0.480 557 S N 0.316 115.697 115.700 -0.531 0.000 2.399 557 S HA -0.177 4.292 4.470 -0.000 0.000 0.231 557 S C 1.541 175.962 174.600 -0.298 0.000 1.022 557 S CA 2.075 59.936 58.200 -0.564 0.000 0.983 557 S CB -1.008 61.423 63.200 -1.282 0.000 0.803 557 S HN 0.619 nan 8.310 nan 0.000 0.480 558 T N 2.336 116.725 114.554 -0.276 0.000 2.684 558 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 558 T C 1.976 176.628 174.700 -0.081 0.000 1.036 558 T CA 2.085 64.095 62.100 -0.151 0.000 1.148 558 T CB -0.970 67.828 68.868 -0.117 0.000 0.863 558 T HN 0.588 nan 8.240 nan 0.000 0.436 559 T N 2.186 116.700 114.554 -0.067 0.000 2.777 559 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 559 T C 1.992 176.797 174.700 0.174 0.000 1.040 559 T CA 0.738 62.865 62.100 0.046 0.000 1.141 559 T CB -0.374 68.504 68.868 0.017 0.000 0.868 559 T HN 0.239 nan 8.240 nan 0.000 0.444 560 L N 0.511 121.795 121.223 0.101 0.000 2.083 560 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 560 L C 2.377 179.356 176.870 0.181 0.000 1.083 560 L CA 1.029 55.974 54.840 0.175 0.000 0.752 560 L CB -0.579 41.577 42.059 0.162 0.000 0.899 560 L HN 0.257 nan 8.230 nan 0.000 0.433 561 L N -1.020 120.247 121.223 0.073 0.000 2.265 561 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 561 L C 2.424 179.301 176.870 0.011 0.000 1.117 561 L CA 0.503 55.370 54.840 0.043 0.000 0.782 561 L CB -0.355 41.699 42.059 -0.008 0.000 0.914 561 L HN 0.084 nan 8.230 nan 0.000 0.441 562 V N -0.772 119.121 119.914 -0.035 0.000 2.358 562 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 562 V C 1.913 177.827 176.094 -0.300 0.000 1.047 562 V CA 1.879 64.042 62.300 -0.229 0.000 1.035 562 V CB -0.452 31.123 31.823 -0.413 0.000 0.658 562 V HN 0.299 nan 8.190 nan 0.000 0.452 563 F N -0.265 119.736 119.950 0.085 0.000 2.698 563 F HA 0.253 4.779 4.527 -0.000 0.000 0.295 563 F C 1.313 177.184 175.800 0.118 0.000 1.124 563 F CA 0.441 58.513 58.000 0.120 0.000 1.426 563 F CB 0.309 39.427 39.000 0.197 0.000 1.120 563 F HN -0.005 nan 8.300 nan 0.000 0.583 564 K N 1.445 121.992 120.400 0.245 0.000 2.814 564 K HA 0.215 4.535 4.320 -0.000 0.000 0.205 564 K C -2.292 174.379 176.600 0.119 0.000 1.093 564 K CA -1.500 54.898 56.287 0.185 0.000 1.035 564 K CB 1.011 33.644 32.500 0.221 0.000 1.220 564 K HN -0.235 nan 8.250 nan 0.000 0.576 565 P HA -0.174 nan 4.420 nan 0.000 0.221 565 P C 0.316 177.648 177.300 0.054 0.000 1.145 565 P CA 1.220 64.348 63.100 0.047 0.000 0.795 565 P CB 0.212 31.926 31.700 0.024 0.000 0.775 566 D N -0.833 119.604 120.400 0.062 0.000 2.328 566 D HA -0.048 4.592 4.640 -0.000 0.000 0.221 566 D C 1.757 178.106 176.300 0.081 0.000 1.072 566 D CA -0.285 53.748 54.000 0.056 0.000 0.850 566 D CB -1.006 39.818 40.800 0.039 0.000 0.922 566 D HN 0.004 nan 8.370 nan 0.000 0.516 567 L N 0.199 121.488 121.223 0.110 0.000 2.034 567 L HA -0.168 4.172 4.340 -0.000 0.000 0.217 567 L C 1.570 178.563 176.870 0.206 0.000 1.077 567 L CA 1.856 56.788 54.840 0.155 0.000 0.769 567 L CB -0.241 41.917 42.059 0.166 0.000 0.890 567 L HN 0.192 nan 8.230 nan 0.000 0.435 568 L N -1.128 120.207 121.223 0.187 0.000 2.818 568 L HA 0.147 4.487 4.340 -0.000 0.000 0.243 568 L C 1.139 178.080 176.870 0.119 0.000 1.185 568 L CA -0.342 54.639 54.840 0.235 0.000 0.988 568 L CB -0.333 41.870 42.059 0.241 0.000 1.292 568 L HN 0.100 nan 8.230 nan 0.000 0.519 569 D N 1.006 121.439 120.400 0.054 0.000 2.221 569 D HA -0.162 4.477 4.640 -0.000 0.000 0.204 569 D C 1.303 177.556 176.300 -0.078 0.000 0.982 569 D CA 1.400 55.398 54.000 -0.004 0.000 0.857 569 D CB -0.026 40.768 40.800 -0.009 0.000 0.934 569 D HN 0.432 nan 8.370 nan 0.000 0.475 570 N N -0.676 117.903 118.700 -0.201 0.000 2.230 570 N HA 0.010 4.750 4.740 -0.000 0.000 0.202 570 N C -0.270 174.858 175.510 -0.636 0.000 1.119 570 N CA -0.001 52.804 53.050 -0.409 0.000 0.851 570 N CB 0.529 38.710 38.487 -0.510 0.000 0.990 570 N HN 0.169 nan 8.380 nan 0.000 0.497 571 H N 0.041 119.125 119.070 0.024 0.000 2.439 571 H HA 0.157 4.713 4.556 -0.000 0.000 0.230 571 H C -1.834 173.519 175.328 0.041 0.000 1.420 571 H CA -1.484 54.579 56.048 0.025 0.000 1.305 571 H CB 0.879 30.662 29.762 0.035 0.000 1.667 571 H HN 0.179 nan 8.280 nan 0.000 0.515 572 P HA -0.169 nan 4.420 nan 0.000 0.217 572 P C 1.407 178.750 177.300 0.071 0.000 1.148 572 P CA 0.975 64.113 63.100 0.063 0.000 0.828 572 P CB 0.424 32.137 31.700 0.022 0.000 0.783 573 R N -0.497 120.041 120.500 0.064 0.000 2.115 573 R HA 0.031 4.371 4.340 -0.000 0.000 0.230 573 R C 2.578 178.913 176.300 0.059 0.000 1.111 573 R CA 0.865 56.985 56.100 0.034 0.000 0.976 573 R CB -0.676 29.626 30.300 0.003 0.000 0.870 573 R HN 0.278 nan 8.270 nan 0.000 0.445 574 L N 0.092 121.384 121.223 0.115 0.000 2.217 574 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 574 L C 2.208 179.291 176.870 0.356 0.000 1.107 574 L CA 0.622 55.584 54.840 0.204 0.000 0.783 574 L CB -0.211 41.977 42.059 0.216 0.000 0.919 574 L HN 0.013 nan 8.230 nan 0.000 0.442 575 V N -0.664 119.390 119.914 0.233 0.000 2.379 575 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 575 V C 2.542 178.716 176.094 0.134 0.000 1.044 575 V CA 2.148 64.555 62.300 0.178 0.000 1.036 575 V CB -0.640 31.253 31.823 0.117 0.000 0.664 575 V HN 0.431 nan 8.190 nan 0.000 0.453 576 T N 0.492 115.101 114.554 0.092 0.000 2.720 576 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 576 T C 1.914 176.641 174.700 0.045 0.000 1.037 576 T CA 1.828 63.953 62.100 0.041 0.000 1.144 576 T CB -0.332 68.533 68.868 -0.005 0.000 0.864 576 T HN 0.323 nan 8.240 nan 0.000 0.444 577 L N 0.424 121.704 121.223 0.093 0.000 2.017 577 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 577 L C 2.838 179.859 176.870 0.253 0.000 1.073 577 L CA 1.580 56.500 54.840 0.134 0.000 0.745 577 L CB -0.223 41.965 42.059 0.215 0.000 0.894 577 L HN 0.189 nan 8.230 nan 0.000 0.432 578 R N -0.143 120.535 120.500 0.296 0.000 2.083 578 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 578 R C 2.297 178.680 176.300 0.139 0.000 1.137 578 R CA 1.956 58.165 56.100 0.181 0.000 0.951 578 R CB -0.203 30.138 30.300 0.068 0.000 0.851 578 R HN 0.383 nan 8.270 nan 0.000 0.434 579 K N 0.451 120.916 120.400 0.109 0.000 2.097 579 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 579 K C 1.976 178.641 176.600 0.108 0.000 1.049 579 K CA 1.252 57.590 56.287 0.084 0.000 0.933 579 K CB -0.010 32.524 32.500 0.057 0.000 0.717 579 K HN 0.130 nan 8.250 nan 0.000 0.442 580 K N 0.545 121.012 120.400 0.111 0.000 2.147 580 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 580 K C 2.012 178.810 176.600 0.329 0.000 1.049 580 K CA 1.043 57.418 56.287 0.148 0.000 0.936 580 K CB 0.004 32.463 32.500 -0.069 0.000 0.722 580 K HN -0.054 nan 8.250 nan 0.000 0.446 581 V N 1.522 121.648 119.914 0.353 0.000 2.379 581 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 581 V C 2.001 178.205 176.094 0.184 0.000 1.044 581 V CA 1.578 64.100 62.300 0.371 0.000 1.036 581 V CB -0.393 31.663 31.823 0.388 0.000 0.664 581 V HN 0.325 nan 8.190 nan 0.000 0.453 582 Q N 0.035 119.915 119.800 0.134 0.000 2.291 582 Q HA -0.044 4.296 4.340 -0.000 0.000 0.205 582 Q C 2.160 178.196 176.000 0.060 0.000 0.970 582 Q CA 1.355 57.194 55.803 0.060 0.000 0.876 582 Q CB -0.290 28.478 28.738 0.050 0.000 0.935 582 Q HN 0.665 nan 8.270 nan 0.000 0.455 583 A N 0.635 123.519 122.820 0.106 0.000 2.169 583 A HA 0.069 4.389 4.320 -0.000 0.000 0.212 583 A C 0.922 178.579 177.584 0.121 0.000 1.153 583 A CA -0.127 51.972 52.037 0.102 0.000 0.756 583 A CB -0.072 18.997 19.000 0.113 0.000 0.813 583 A HN 0.220 nan 8.150 nan 0.000 0.471 584 I N 1.092 121.755 120.570 0.155 0.000 2.662 584 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 584 I C -1.385 174.798 176.117 0.110 0.000 1.161 584 I CA -1.319 60.088 61.300 0.179 0.000 1.415 584 I CB 0.785 38.939 38.000 0.256 0.000 1.385 584 I HN 0.096 nan 8.210 nan 0.000 0.552 585 P HA -0.340 nan 4.420 nan 0.000 0.216 585 P C 1.441 178.771 177.300 0.049 0.000 1.167 585 P CA 2.158 65.294 63.100 0.059 0.000 0.933 585 P CB 0.186 31.915 31.700 0.048 0.000 0.793 586 A N -1.208 121.645 122.820 0.055 0.000 1.902 586 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 586 A C 2.356 179.970 177.584 0.049 0.000 1.181 586 A CA 2.083 54.153 52.037 0.055 0.000 0.623 586 A CB -1.692 17.333 19.000 0.041 0.000 0.818 586 A HN 0.066 nan 8.150 nan 0.000 0.443 587 V N -0.228 119.688 119.914 0.003 0.000 2.307 587 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 587 V C 3.070 179.098 176.094 -0.109 0.000 1.045 587 V CA 1.900 64.096 62.300 -0.173 0.000 1.024 587 V CB -1.305 30.341 31.823 -0.295 0.000 0.651 587 V HN 0.614 nan 8.190 nan 0.000 0.449 588 A N 0.613 123.408 122.820 -0.041 0.000 1.908 588 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 588 A C 2.076 179.647 177.584 -0.021 0.000 1.181 588 A CA 2.427 54.447 52.037 -0.029 0.000 0.627 588 A CB -0.938 18.064 19.000 0.003 0.000 0.818 588 A HN 0.618 nan 8.150 nan 0.000 0.445 589 N N -0.975 117.736 118.700 0.019 0.000 2.104 589 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 589 N C 1.631 177.178 175.510 0.063 0.000 1.024 589 N CA 2.001 55.074 53.050 0.038 0.000 0.853 589 N CB -0.411 38.115 38.487 0.065 0.000 1.008 589 N HN 0.749 nan 8.380 nan 0.000 0.424 590 W N 0.908 122.157 121.300 -0.085 0.000 2.409 590 W HA -0.060 4.600 4.660 0.000 0.000 0.299 590 W C 1.557 178.033 176.519 -0.072 0.000 1.203 590 W CA 0.696 57.996 57.345 -0.075 0.000 1.298 590 W CB -0.336 29.053 29.460 -0.118 0.000 1.127 590 W HN 0.056 nan 8.180 nan 0.000 0.528 591 I N 2.001 122.390 120.570 -0.302 0.000 2.335 591 I HA -0.386 3.784 4.170 -0.000 0.000 0.251 591 I C 2.435 178.364 176.117 -0.313 0.000 1.129 591 I CA 2.100 63.196 61.300 -0.341 0.000 1.402 591 I CB -0.436 37.472 38.000 -0.152 0.000 1.069 591 I HN 0.054 nan 8.210 nan 0.000 0.424 592 K N 0.280 120.541 120.400 -0.231 0.000 2.305 592 K HA -0.017 4.303 4.320 -0.000 0.000 0.199 592 K C 2.097 178.568 176.600 -0.216 0.000 1.047 592 K CA 0.505 56.686 56.287 -0.177 0.000 0.976 592 K CB -0.021 32.417 32.500 -0.102 0.000 0.765 592 K HN 0.048 nan 8.250 nan 0.000 0.474 593 R N 1.705 122.028 120.500 -0.295 0.000 2.112 593 R HA 0.082 4.421 4.340 -0.000 0.000 0.216 593 R C 0.502 176.540 176.300 -0.437 0.000 1.080 593 R CA 0.612 56.540 56.100 -0.286 0.000 0.996 593 R CB -0.286 29.907 30.300 -0.179 0.000 0.902 593 R HN 0.345 nan 8.270 nan 0.000 0.449 594 R N 1.657 121.657 120.500 -0.834 0.000 2.758 594 R HA 0.093 4.433 4.340 -0.000 0.000 0.263 594 R C -2.150 173.946 176.300 -0.340 0.000 1.010 594 R CA -1.111 54.506 56.100 -0.806 0.000 1.114 594 R CB -0.665 28.979 30.300 -1.093 0.000 0.985 594 R HN -0.130 nan 8.270 nan 0.000 0.439 595 P HA 0.003 nan 4.420 nan 0.000 0.269 595 P C -1.142 176.111 177.300 -0.078 0.000 1.215 595 P CA -0.208 62.841 63.100 -0.085 0.000 0.780 595 P CB 0.614 32.304 31.700 -0.017 0.000 0.898 596 Q N 1.562 121.323 119.800 -0.064 0.000 2.390 596 Q HA 0.410 4.749 4.340 -0.000 0.000 0.249 596 Q C -0.453 175.524 176.000 -0.037 0.000 0.996 596 Q CA 0.016 55.785 55.803 -0.057 0.000 0.899 596 Q CB -0.038 28.664 28.738 -0.060 0.000 1.216 596 Q HN 0.528 nan 8.270 nan 0.000 0.465 597 T N -0.887 113.651 114.554 -0.027 0.000 2.916 597 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 597 T C 0.654 175.340 174.700 -0.023 0.000 1.064 597 T CA -0.949 61.140 62.100 -0.018 0.000 1.011 597 T CB 1.484 70.354 68.868 0.003 0.000 1.152 597 T HN 0.462 nan 8.240 nan 0.000 0.510 598 K N -0.031 120.358 120.400 -0.018 0.000 2.097 598 K HA 0.103 4.423 4.320 -0.000 0.000 0.205 598 K C 0.419 177.032 176.600 0.022 0.000 1.050 598 K CA 0.859 57.132 56.287 -0.023 0.000 0.938 598 K CB -0.178 32.325 32.500 0.006 0.000 0.718 598 K HN 0.599 nan 8.250 nan 0.000 0.442 599 L N 0.000 121.245 121.223 0.036 0.000 2.949 599 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 599 L CA 0.000 54.849 54.840 0.014 0.000 0.813 599 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 599 L HN 0.000 nan 8.230 nan 0.000 0.502