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 1k2p_1_A DATA FIRST_RESID 397 DATA SEQUENCE IDPKDLTFLK ELGTGQFGVV KYGKWRGQYD VAIKMIKEGS MSEDEFIEEA DATA SEQUENCE KVMMNLSHEK LVQLYGVCTK QRPIFIITEY MANGCLLNYL REMRHRFQTQ DATA SEQUENCE QLLEMCKDVC EAMEYLESKQ FLHRDLAARN CLVNDQGVVK VSDFGLSRYV DATA SEQUENCE LDDEYTSSVG SKFPVRWSPP EVLMYSKFSS KSDIWAFGVL MWEIYSLGKM DATA SEQUENCE PYERFTNSET AEHIAQGLRL YRPHLASEKV YTIMYSCWHE KADERPTFKI DATA SEQUENCE LLSNILDV 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 397 I HA 0.000 nan 4.170 nan 0.000 0.288 397 I C 0.000 176.171 176.117 0.090 0.000 1.063 397 I CA 0.000 61.328 61.300 0.047 0.000 1.566 397 I CB 0.000 38.028 38.000 0.046 0.000 1.214 398 D N 3.615 124.077 120.400 0.102 0.000 2.542 398 D HA 0.528 5.170 4.640 0.003 0.000 0.252 398 D C -2.728 173.673 176.300 0.168 0.000 1.222 398 D CA -1.314 52.780 54.000 0.158 0.000 0.895 398 D CB 2.409 43.263 40.800 0.089 0.000 1.207 398 D HN 0.142 nan 8.370 nan 0.000 0.558 399 P HA 0.149 nan 4.420 nan 0.000 0.276 399 P C -0.359 177.043 177.300 0.171 0.000 1.243 399 P CA -0.323 62.865 63.100 0.148 0.000 0.768 399 P CB 0.512 32.283 31.700 0.119 0.000 0.856 400 K N 3.505 123.993 120.400 0.148 0.000 1.948 400 K HA -0.057 4.265 4.320 0.003 0.000 0.231 400 K C -0.494 176.175 176.600 0.115 0.000 1.136 400 K CA 0.092 56.456 56.287 0.127 0.000 1.185 400 K CB -0.781 31.774 32.500 0.092 0.000 1.090 400 K HN 0.388 nan 8.250 nan 0.000 0.302 401 D N 3.418 123.913 120.400 0.158 0.000 3.163 401 D HA 0.174 4.816 4.640 0.003 0.000 0.284 401 D C -0.696 175.684 176.300 0.134 0.000 1.368 401 D CA -0.478 53.592 54.000 0.117 0.000 0.895 401 D CB 0.129 40.980 40.800 0.084 0.000 1.061 401 D HN 0.102 nan 8.370 nan 0.000 0.496 402 L N -0.377 120.917 121.223 0.117 0.000 2.279 402 L HA 0.632 4.974 4.340 0.003 0.000 0.262 402 L C 1.335 178.246 176.870 0.070 0.000 1.019 402 L CA -0.726 54.174 54.840 0.101 0.000 0.823 402 L CB 1.547 43.655 42.059 0.082 0.000 1.358 402 L HN 0.125 nan 8.230 nan 0.000 0.432 403 T N -2.702 111.891 114.554 0.065 0.000 2.124 403 T HA 0.629 4.981 4.350 0.003 0.000 0.184 403 T C -0.782 174.025 174.700 0.179 0.000 0.688 403 T CA -0.194 61.961 62.100 0.090 0.000 1.680 403 T CB 0.208 69.114 68.868 0.064 0.000 3.188 403 T HN 0.268 nan 8.240 nan 0.000 0.398 404 F N -0.904 119.025 119.950 -0.035 0.000 2.740 404 F HA 0.585 5.114 4.527 0.004 0.000 0.312 404 F C -1.229 174.548 175.800 -0.040 0.000 1.121 404 F CA -1.065 56.911 58.000 -0.040 0.000 0.977 404 F CB 1.369 40.346 39.000 -0.039 0.000 1.265 404 F HN 0.548 nan 8.300 nan 0.000 0.443 405 L N 2.370 123.529 121.223 -0.107 0.000 3.647 405 L HA 0.610 4.952 4.340 0.003 0.000 0.218 405 L C -1.054 175.819 176.870 0.004 0.000 1.339 405 L CA 0.065 54.906 54.840 0.002 0.000 1.749 405 L CB 0.454 42.452 42.059 -0.103 0.000 1.942 405 L HN 0.606 nan 8.230 nan 0.000 0.740 406 K N -0.771 119.573 120.400 -0.093 0.000 2.234 406 K HA 0.297 4.620 4.320 0.003 0.000 0.263 406 K C -1.364 175.217 176.600 -0.033 0.000 1.006 406 K CA -0.814 55.461 56.287 -0.020 0.000 0.854 406 K CB 1.125 33.648 32.500 0.039 0.000 1.497 406 K HN 0.271 nan 8.250 nan 0.000 0.417 407 E N 1.025 121.239 120.200 0.022 0.000 2.485 407 E HA 0.026 4.378 4.350 0.003 0.000 0.266 407 E C -0.949 175.685 176.600 0.056 0.000 1.090 407 E CA 0.543 56.962 56.400 0.033 0.000 0.987 407 E CB 0.417 30.145 29.700 0.046 0.000 0.974 407 E HN 0.343 nan 8.360 nan 0.000 0.455 408 L N 0.694 121.942 121.223 0.042 0.000 3.042 408 L HA 0.393 4.735 4.340 0.003 0.000 0.282 408 L C 0.136 177.011 176.870 0.008 0.000 1.032 408 L CA -0.444 54.423 54.840 0.046 0.000 1.001 408 L CB 1.045 43.151 42.059 0.078 0.000 1.587 408 L HN 0.769 nan 8.230 nan 0.000 0.368 409 G N -0.000 108.787 108.800 -0.021 0.000 2.720 409 G HA2 0.414 4.376 3.960 0.003 0.000 0.237 409 G HA3 0.414 4.376 3.960 0.003 0.000 0.237 409 G C -0.464 174.424 174.900 -0.020 0.000 1.239 409 G CA 0.272 45.353 45.100 -0.033 0.000 0.847 409 G HN 0.493 nan 8.290 nan 0.000 0.593 410 T N -0.844 113.699 114.554 -0.018 0.000 2.910 410 T HA 0.843 5.195 4.350 0.003 0.000 0.287 410 T C 0.251 174.939 174.700 -0.021 0.000 1.050 410 T CA 0.050 62.146 62.100 -0.007 0.000 1.011 410 T CB 2.168 71.041 68.868 0.008 0.000 1.195 410 T HN 1.274 nan 8.240 nan 0.000 0.540 411 G N -0.691 108.106 108.800 -0.005 0.000 2.576 411 G HA2 0.385 4.347 3.960 0.003 0.000 0.290 411 G HA3 0.385 4.347 3.960 0.003 0.000 0.290 411 G C -0.257 174.670 174.900 0.046 0.000 1.442 411 G CA -0.730 44.360 45.100 -0.017 0.000 0.792 411 G HN 0.554 nan 8.290 nan 0.000 0.491 412 Q N -0.640 119.203 119.800 0.071 0.000 2.515 412 Q HA -0.023 4.319 4.340 0.003 0.000 0.215 412 Q C 1.273 177.457 176.000 0.306 0.000 0.983 412 Q CA 1.199 57.096 55.803 0.158 0.000 0.905 412 Q CB -0.098 28.734 28.738 0.157 0.000 0.961 412 Q HN 0.483 nan 8.270 nan 0.000 0.503 413 F N -1.097 118.815 119.950 -0.064 0.000 2.582 413 F HA 0.291 4.820 4.527 0.003 0.000 0.290 413 F C 1.339 177.106 175.800 -0.054 0.000 1.115 413 F CA 0.778 58.731 58.000 -0.079 0.000 1.445 413 F CB 0.537 39.461 39.000 -0.126 0.000 1.126 413 F HN 0.026 nan 8.300 nan 0.000 0.574 414 G N -0.568 108.324 108.800 0.154 0.000 2.352 414 G HA2 0.272 4.234 3.960 0.003 0.000 0.283 414 G HA3 0.272 4.234 3.960 0.003 0.000 0.283 414 G C -1.636 173.294 174.900 0.051 0.000 1.308 414 G CA -0.297 44.852 45.100 0.081 0.000 0.892 414 G HN -0.009 nan 8.290 nan 0.000 0.504 415 V N -0.654 119.284 119.914 0.040 0.000 3.556 415 V HA 0.820 4.942 4.120 0.003 0.000 0.292 415 V C 0.684 176.787 176.094 0.016 0.000 1.030 415 V CA 0.373 62.687 62.300 0.023 0.000 1.009 415 V CB 1.585 33.423 31.823 0.024 0.000 1.242 415 V HN 1.794 nan 8.190 nan 0.000 0.431 416 V N 0.233 120.148 119.914 0.001 0.000 3.126 416 V HA 0.812 4.934 4.120 0.003 0.000 0.314 416 V C -0.798 175.276 176.094 -0.035 0.000 1.138 416 V CA -0.957 61.336 62.300 -0.012 0.000 1.034 416 V CB 2.047 33.863 31.823 -0.012 0.000 1.075 416 V HN 0.806 nan 8.190 nan 0.000 0.442 417 K N -0.450 119.901 120.400 -0.083 0.000 2.409 417 K HA 0.706 5.028 4.320 0.003 0.000 0.252 417 K C -0.805 175.691 176.600 -0.173 0.000 1.036 417 K CA -0.035 56.140 56.287 -0.187 0.000 0.871 417 K CB 1.986 34.251 32.500 -0.392 0.000 1.374 417 K HN 1.190 nan 8.250 nan 0.000 0.459 418 Y N -0.943 119.203 120.300 -0.256 0.000 2.387 418 Y HA 0.734 5.287 4.550 0.003 0.000 0.330 418 Y C 0.607 176.362 175.900 -0.242 0.000 1.133 418 Y CA -0.494 57.478 58.100 -0.213 0.000 1.152 418 Y CB 1.740 40.049 38.460 -0.251 0.000 1.215 418 Y HN 0.633 nan 8.280 nan 0.000 0.466 419 G N -0.276 108.433 108.800 -0.153 0.000 2.506 419 G HA2 0.689 4.651 3.960 0.003 0.000 0.292 419 G HA3 0.689 4.651 3.960 0.003 0.000 0.292 419 G C -1.099 173.785 174.900 -0.026 0.000 1.425 419 G CA -0.238 44.813 45.100 -0.083 0.000 0.788 419 G HN 1.478 nan 8.290 nan 0.000 0.490 420 K N -1.202 119.209 120.400 0.018 0.000 2.203 420 K HA 0.741 5.063 4.320 0.003 0.000 0.251 420 K C -1.474 175.213 176.600 0.146 0.000 0.944 420 K CA -0.700 55.617 56.287 0.050 0.000 0.829 420 K CB 2.239 34.744 32.500 0.008 0.000 1.125 420 K HN 1.139 nan 8.250 nan 0.000 0.430 421 W N 2.485 123.735 121.300 -0.083 0.000 2.739 421 W HA 0.502 5.164 4.660 0.003 0.000 0.331 421 W C 0.080 176.537 176.519 -0.105 0.000 1.049 421 W CA -0.985 56.306 57.345 -0.090 0.000 1.234 421 W CB 1.220 30.613 29.460 -0.112 0.000 1.404 421 W HN 0.880 nan 8.180 nan 0.000 0.477 422 R N 4.674 124.779 120.500 -0.658 0.000 3.158 422 R HA -0.191 4.151 4.340 0.003 0.000 0.244 422 R C 0.648 176.700 176.300 -0.413 0.000 0.900 422 R CA 1.522 57.200 56.100 -0.702 0.000 0.618 422 R CB -1.532 28.018 30.300 -1.249 0.000 1.061 422 R HN 1.313 nan 8.270 nan 0.000 0.471 423 G N -1.299 107.360 108.800 -0.234 0.000 2.936 423 G HA2 -0.284 3.678 3.960 0.003 0.000 0.237 423 G HA3 -0.284 3.678 3.960 0.003 0.000 0.237 423 G C -0.263 174.568 174.900 -0.115 0.000 1.403 423 G CA 0.346 45.351 45.100 -0.159 0.000 1.011 423 G HN 0.851 nan 8.290 nan 0.000 0.568 424 Q N -0.823 118.912 119.800 -0.107 0.000 2.851 424 Q HA 0.745 5.087 4.340 0.003 0.000 0.331 424 Q C -0.043 175.929 176.000 -0.046 0.000 0.979 424 Q CA 0.643 56.408 55.803 -0.063 0.000 0.955 424 Q CB 0.102 28.812 28.738 -0.046 0.000 1.298 424 Q HN 2.401 nan 8.270 nan 0.000 0.432 425 Y N 0.555 120.834 120.300 -0.034 0.000 2.328 425 Y HA 0.607 5.159 4.550 0.003 0.000 0.333 425 Y C -0.495 175.445 175.900 0.066 0.000 0.958 425 Y CA -1.826 56.273 58.100 -0.001 0.000 1.167 425 Y CB 0.687 39.117 38.460 -0.050 0.000 1.151 425 Y HN 0.571 nan 8.280 nan 0.000 0.470 426 D N 3.739 124.194 120.400 0.092 0.000 2.343 426 D HA 0.390 5.032 4.640 0.003 0.000 0.255 426 D C 0.301 176.730 176.300 0.214 0.000 1.187 426 D CA 0.630 54.690 54.000 0.099 0.000 0.875 426 D CB 1.914 42.776 40.800 0.102 0.000 1.136 426 D HN 0.756 nan 8.370 nan 0.000 0.469 427 V N -0.923 119.089 119.914 0.164 0.000 3.046 427 V HA 0.901 5.023 4.120 0.003 0.000 0.316 427 V C -0.720 175.473 176.094 0.164 0.000 1.104 427 V CA -1.131 61.297 62.300 0.213 0.000 1.006 427 V CB 1.992 33.910 31.823 0.158 0.000 1.058 427 V HN 0.494 nan 8.190 nan 0.000 0.440 428 A N 4.213 127.124 122.820 0.152 0.000 2.323 428 A HA 0.729 5.051 4.320 0.003 0.000 0.305 428 A C -0.429 177.167 177.584 0.019 0.000 1.275 428 A CA -0.489 51.615 52.037 0.111 0.000 0.804 428 A CB 0.589 19.664 19.000 0.125 0.000 1.152 428 A HN 1.643 nan 8.150 nan 0.000 0.487 429 I N 2.214 122.767 120.570 -0.029 0.000 2.337 429 I HA 0.374 4.546 4.170 0.003 0.000 0.291 429 I C -0.025 176.085 176.117 -0.012 0.000 1.046 429 I CA -0.271 61.007 61.300 -0.038 0.000 1.324 429 I CB 0.491 38.433 38.000 -0.097 0.000 1.409 429 I HN 0.603 nan 8.210 nan 0.000 0.494 430 K N 7.958 128.373 120.400 0.026 0.000 2.110 430 K HA 0.508 4.830 4.320 0.003 0.000 0.263 430 K C -0.907 175.769 176.600 0.127 0.000 0.975 430 K CA -0.781 55.532 56.287 0.045 0.000 0.895 430 K CB 1.311 33.810 32.500 -0.002 0.000 1.060 430 K HN 0.715 nan 8.250 nan 0.000 0.448 431 M N 4.171 123.853 119.600 0.138 0.000 2.423 431 M HA 0.236 4.719 4.480 0.003 0.000 0.335 431 M C 0.285 176.655 176.300 0.117 0.000 1.177 431 M CA -0.569 54.845 55.300 0.190 0.000 1.038 431 M CB 1.429 34.145 32.600 0.193 0.000 1.641 431 M HN 0.599 nan 8.290 nan 0.000 0.455 432 I N 0.927 121.529 120.570 0.053 0.000 3.462 432 I HA 0.141 4.313 4.170 0.003 0.000 0.290 432 I C 0.457 176.511 176.117 -0.105 0.000 1.236 432 I CA 0.791 62.091 61.300 -0.000 0.000 1.418 432 I CB 0.053 37.996 38.000 -0.095 0.000 1.102 432 I HN 0.609 nan 8.210 nan 0.000 0.441 433 K N 0.248 120.612 120.400 -0.061 0.000 10.499 433 K HA -0.076 4.246 4.320 0.003 0.000 1.167 433 K C -0.444 176.111 176.600 -0.076 0.000 0.945 433 K CA -0.367 55.885 56.287 -0.057 0.000 0.728 433 K CB -0.375 32.071 32.500 -0.090 0.000 1.375 433 K HN 0.106 nan 8.250 nan 0.000 0.504 434 E N 0.099 120.266 120.200 -0.055 0.000 2.134 434 E HA 0.413 4.765 4.350 0.003 0.000 0.278 434 E C 0.916 177.481 176.600 -0.059 0.000 0.959 434 E CA 0.724 57.093 56.400 -0.053 0.000 0.783 434 E CB 0.736 30.426 29.700 -0.018 0.000 1.095 434 E HN 0.700 nan 8.360 nan 0.000 0.399 435 G N 3.908 112.669 108.800 -0.065 0.000 4.300 435 G HA2 -0.521 3.441 3.960 0.003 0.000 0.222 435 G HA3 -0.521 3.441 3.960 0.003 0.000 0.222 435 G C 1.291 176.152 174.900 -0.064 0.000 1.344 435 G CA 1.488 46.555 45.100 -0.055 0.000 1.014 435 G HN 1.020 nan 8.290 nan 0.000 0.641 436 S N 0.474 116.130 115.700 -0.074 0.000 2.513 436 S HA -0.296 4.176 4.470 0.003 0.000 0.311 436 S C 1.199 175.741 174.600 -0.097 0.000 1.227 436 S CA 2.696 60.841 58.200 -0.092 0.000 1.234 436 S CB -0.626 62.499 63.200 -0.125 0.000 1.244 436 S HN 1.007 nan 8.310 nan 0.000 0.445 437 M N 1.577 121.107 119.600 -0.116 0.000 2.205 437 M HA 0.599 5.081 4.480 0.003 0.000 0.344 437 M C -0.332 175.936 176.300 -0.054 0.000 1.085 437 M CA -0.751 54.490 55.300 -0.098 0.000 1.001 437 M CB 1.071 33.576 32.600 -0.158 0.000 1.626 437 M HN 0.150 nan 8.290 nan 0.000 0.442 438 S N 1.345 117.034 115.700 -0.018 0.000 2.610 438 S HA 0.152 4.625 4.470 0.003 0.000 0.273 438 S C 1.269 175.892 174.600 0.039 0.000 1.274 438 S CA -0.600 57.600 58.200 -0.000 0.000 1.023 438 S CB 1.473 64.673 63.200 -0.000 0.000 0.962 438 S HN 0.803 nan 8.310 nan 0.000 0.523 439 E N 1.995 122.213 120.200 0.029 0.000 2.108 439 E HA -0.317 4.035 4.350 0.003 0.000 0.203 439 E C 0.683 177.319 176.600 0.060 0.000 1.022 439 E CA 2.283 58.712 56.400 0.048 0.000 0.823 439 E CB -0.161 29.549 29.700 0.017 0.000 0.744 439 E HN 0.707 nan 8.360 nan 0.000 0.456 440 D N -0.001 120.422 120.400 0.040 0.000 2.123 440 D HA -0.163 4.479 4.640 0.003 0.000 0.196 440 D C 1.837 178.170 176.300 0.055 0.000 0.992 440 D CA 1.624 55.645 54.000 0.035 0.000 0.833 440 D CB -0.009 40.805 40.800 0.022 0.000 0.954 440 D HN 0.395 nan 8.370 nan 0.000 0.455 441 E N -0.103 120.144 120.200 0.078 0.000 2.012 441 E HA -0.200 4.153 4.350 0.003 0.000 0.197 441 E C 1.845 178.553 176.600 0.180 0.000 1.007 441 E CA 0.699 57.163 56.400 0.107 0.000 0.816 441 E CB -0.316 29.444 29.700 0.099 0.000 0.762 441 E HN 0.221 nan 8.360 nan 0.000 0.451 442 F N 1.916 121.880 119.950 0.024 0.000 2.250 442 F HA -0.181 4.348 4.527 0.003 0.000 0.301 442 F C 1.926 177.737 175.800 0.018 0.000 1.077 442 F CA 0.623 58.644 58.000 0.034 0.000 1.348 442 F CB -0.187 38.835 39.000 0.037 0.000 1.040 442 F HN -0.016 nan 8.300 nan 0.000 0.509 443 I N 1.131 121.676 120.570 -0.042 0.000 2.113 443 I HA -0.362 3.810 4.170 0.003 0.000 0.242 443 I C 2.446 178.470 176.117 -0.154 0.000 1.064 443 I CA 2.237 63.450 61.300 -0.145 0.000 1.320 443 I CB -1.579 36.388 38.000 -0.055 0.000 1.028 443 I HN 0.355 nan 8.210 nan 0.000 0.406 444 E N 1.005 121.168 120.200 -0.061 0.000 2.023 444 E HA -0.237 4.115 4.350 0.003 0.000 0.196 444 E C 1.869 178.439 176.600 -0.051 0.000 1.003 444 E CA 1.437 57.812 56.400 -0.041 0.000 0.809 444 E CB -0.677 29.027 29.700 0.006 0.000 0.755 444 E HN 0.525 nan 8.360 nan 0.000 0.449 445 E N 0.780 120.979 120.200 -0.002 0.000 2.265 445 E HA -0.165 4.187 4.350 0.003 0.000 0.196 445 E C 2.105 178.644 176.600 -0.102 0.000 0.996 445 E CA 0.817 57.249 56.400 0.054 0.000 0.832 445 E CB -0.111 29.737 29.700 0.247 0.000 0.756 445 E HN 0.460 nan 8.360 nan 0.000 0.491 446 A N 1.879 124.449 122.820 -0.417 0.000 1.872 446 A HA -0.178 4.144 4.320 0.003 0.000 0.214 446 A C 1.988 179.420 177.584 -0.253 0.000 1.187 446 A CA 1.188 52.889 52.037 -0.559 0.000 0.614 446 A CB -0.177 18.313 19.000 -0.851 0.000 0.826 446 A HN 0.037 nan 8.150 nan 0.000 0.442 447 K N -0.320 119.969 120.400 -0.185 0.000 2.026 447 K HA -0.083 4.239 4.320 0.003 0.000 0.208 447 K C 1.873 178.429 176.600 -0.074 0.000 1.048 447 K CA 1.436 57.659 56.287 -0.107 0.000 0.929 447 K CB -0.465 31.985 32.500 -0.084 0.000 0.713 447 K HN 0.271 nan 8.250 nan 0.000 0.439 448 V N 1.665 121.545 119.914 -0.056 0.000 2.332 448 V HA -0.281 3.841 4.120 0.003 0.000 0.248 448 V C 2.288 178.368 176.094 -0.024 0.000 1.055 448 V CA 1.779 64.071 62.300 -0.013 0.000 1.038 448 V CB -0.340 31.520 31.823 0.061 0.000 0.651 448 V HN 0.354 nan 8.190 nan 0.000 0.450 449 M N -1.530 118.051 119.600 -0.032 0.000 2.156 449 M HA -0.140 4.342 4.480 0.003 0.000 0.264 449 M C 2.217 178.496 176.300 -0.035 0.000 1.067 449 M CA 1.810 57.087 55.300 -0.038 0.000 1.131 449 M CB -0.299 32.291 32.600 -0.017 0.000 1.368 449 M HN 0.256 nan 8.290 nan 0.000 0.416 450 M N -0.511 119.057 119.600 -0.054 0.000 2.446 450 M HA -0.185 4.298 4.480 0.003 0.000 0.263 450 M C 1.317 177.612 176.300 -0.009 0.000 1.066 450 M CA 1.277 56.555 55.300 -0.036 0.000 1.087 450 M CB -0.778 31.796 32.600 -0.043 0.000 1.406 450 M HN 0.389 nan 8.290 nan 0.000 0.459 451 N N -0.008 118.685 118.700 -0.013 0.000 2.409 451 N HA -0.006 4.736 4.740 0.003 0.000 0.179 451 N C -0.139 175.395 175.510 0.041 0.000 1.032 451 N CA -0.066 52.991 53.050 0.012 0.000 0.898 451 N CB 0.330 38.820 38.487 0.005 0.000 0.971 451 N HN 0.092 nan 8.380 nan 0.000 0.441 452 L N 0.543 121.772 121.223 0.011 0.000 2.397 452 L HA 0.232 4.574 4.340 0.003 0.000 0.271 452 L C -0.243 176.679 176.870 0.086 0.000 1.148 452 L CA 0.683 55.557 54.840 0.058 0.000 0.825 452 L CB 1.588 43.574 42.059 -0.122 0.000 1.117 452 L HN -0.225 nan 8.230 nan 0.000 0.456 453 S N 2.339 118.103 115.700 0.106 0.000 2.590 453 S HA 0.433 4.905 4.470 0.003 0.000 0.286 453 S C -1.678 172.704 174.600 -0.362 0.000 1.147 453 S CA -0.589 57.565 58.200 -0.077 0.000 0.963 453 S CB 0.610 63.779 63.200 -0.051 0.000 1.124 453 S HN 0.699 nan 8.310 nan 0.000 0.458 454 H N 2.284 121.120 119.070 -0.391 0.000 3.112 454 H HA 0.193 4.751 4.556 0.003 0.000 0.347 454 H C 0.377 175.569 175.328 -0.227 0.000 1.188 454 H CA -0.428 55.338 56.048 -0.470 0.000 1.240 454 H CB 1.562 30.948 29.762 -0.627 0.000 1.920 454 H HN 0.806 nan 8.280 nan 0.000 0.535 455 E N 2.220 122.184 120.200 -0.394 0.000 2.463 455 E HA -0.082 4.270 4.350 0.003 0.000 0.201 455 E C 0.129 176.729 176.600 0.001 0.000 1.045 455 E CA 0.628 56.931 56.400 -0.162 0.000 0.872 455 E CB 0.260 29.842 29.700 -0.198 0.000 0.797 455 E HN 0.180 nan 8.360 nan 0.000 0.538 456 K N 0.605 121.133 120.400 0.213 0.000 2.414 456 K HA 0.321 4.643 4.320 0.003 0.000 0.204 456 K C -0.275 176.376 176.600 0.085 0.000 1.026 456 K CA -0.045 56.339 56.287 0.161 0.000 1.108 456 K CB 0.815 33.425 32.500 0.184 0.000 0.855 456 K HN 0.171 nan 8.250 nan 0.000 0.517 457 L N 1.015 122.290 121.223 0.086 0.000 2.362 457 L HA 0.339 4.681 4.340 0.003 0.000 0.275 457 L C -0.261 176.683 176.870 0.123 0.000 0.998 457 L CA -1.055 53.848 54.840 0.104 0.000 0.820 457 L CB 2.461 44.535 42.059 0.026 0.000 1.270 457 L HN -0.303 nan 8.230 nan 0.000 0.415 458 V N 4.099 124.109 119.914 0.159 0.000 2.485 458 V HA 0.008 4.130 4.120 0.003 0.000 0.287 458 V C 0.293 176.380 176.094 -0.011 0.000 1.022 458 V CA -0.408 61.906 62.300 0.023 0.000 1.067 458 V CB 0.615 32.420 31.823 -0.029 0.000 0.967 458 V HN 0.650 nan 8.190 nan 0.000 0.479 459 Q N 4.345 124.061 119.800 -0.140 0.000 2.293 459 Q HA 0.388 4.731 4.340 0.003 0.000 0.251 459 Q C -0.273 175.449 176.000 -0.464 0.000 0.930 459 Q CA -0.433 55.223 55.803 -0.245 0.000 0.893 459 Q CB 2.029 30.586 28.738 -0.302 0.000 1.215 459 Q HN 0.610 nan 8.270 nan 0.000 0.425 460 L N 3.010 124.028 121.223 -0.342 0.000 2.292 460 L HA 0.182 4.524 4.340 0.003 0.000 0.284 460 L C -0.122 176.540 176.870 -0.348 0.000 1.065 460 L CA -0.198 54.441 54.840 -0.334 0.000 0.806 460 L CB 0.532 42.472 42.059 -0.197 0.000 1.175 460 L HN 0.717 nan 8.230 nan 0.000 0.431 461 Y N 3.980 124.169 120.300 -0.184 0.000 2.301 461 Y HA 0.278 4.831 4.550 0.004 0.000 0.295 461 Y C 1.389 177.095 175.900 -0.323 0.000 1.126 461 Y CA 0.297 58.226 58.100 -0.286 0.000 1.154 461 Y CB 0.716 38.830 38.460 -0.577 0.000 1.075 461 Y HN 0.671 nan 8.280 nan 0.000 0.534 462 G N -0.601 108.089 108.800 -0.184 0.000 2.506 462 G HA2 0.447 4.410 3.960 0.003 0.000 0.292 462 G HA3 0.447 4.410 3.960 0.003 0.000 0.292 462 G C -2.018 172.824 174.900 -0.097 0.000 1.425 462 G CA -0.391 44.620 45.100 -0.150 0.000 0.788 462 G HN 0.062 nan 8.290 nan 0.000 0.490 463 V N -3.204 116.678 119.914 -0.053 0.000 2.680 463 V HA 0.729 4.851 4.120 0.003 0.000 0.309 463 V C -0.263 175.866 176.094 0.058 0.000 1.052 463 V CA -0.998 61.314 62.300 0.020 0.000 0.908 463 V CB 1.284 33.072 31.823 -0.059 0.000 1.001 463 V HN 1.159 nan 8.190 nan 0.000 0.431 464 C N 4.827 124.200 119.300 0.123 0.000 3.075 464 C HA 0.482 4.944 4.460 0.003 0.000 0.262 464 C C 1.571 176.570 174.990 0.015 0.000 1.371 464 C CA 0.413 59.520 59.018 0.149 0.000 1.594 464 C CB -1.033 26.938 27.740 0.385 0.000 1.849 464 C HN 1.114 nan 8.230 nan 0.000 0.475 465 T N -0.773 113.790 114.554 0.015 0.000 3.380 465 T HA 0.090 4.442 4.350 0.003 0.000 0.250 465 T C 0.595 175.268 174.700 -0.045 0.000 1.082 465 T CA -0.026 62.061 62.100 -0.022 0.000 0.968 465 T CB -0.435 68.460 68.868 0.045 0.000 1.027 465 T HN 0.481 nan 8.240 nan 0.000 0.575 466 K N 2.319 122.697 120.400 -0.037 0.000 1.981 466 K HA 0.065 4.387 4.320 0.003 0.000 0.220 466 K C 0.881 177.462 176.600 -0.033 0.000 1.176 466 K CA 0.280 56.563 56.287 -0.006 0.000 1.181 466 K CB -0.147 32.384 32.500 0.051 0.000 1.218 466 K HN 0.369 nan 8.250 nan 0.000 0.260 467 Q N -0.420 119.360 119.800 -0.034 0.000 1.826 467 Q HA -0.324 4.019 4.340 0.003 0.000 0.189 467 Q C 0.183 176.146 176.000 -0.062 0.000 2.901 467 Q CA 2.027 57.809 55.803 -0.034 0.000 0.275 467 Q CB -0.711 28.022 28.738 -0.009 0.000 0.398 467 Q HN 0.537 nan 8.270 nan 0.000 0.405 468 R N 1.158 121.627 120.500 -0.052 0.000 2.863 468 R HA 0.231 4.573 4.340 0.003 0.000 0.273 468 R C -2.095 174.090 176.300 -0.191 0.000 1.057 468 R CA -1.483 54.583 56.100 -0.058 0.000 1.191 468 R CB -1.269 29.042 30.300 0.018 0.000 1.104 468 R HN 0.237 nan 8.270 nan 0.000 0.519 469 P HA -0.194 nan 4.420 nan 0.000 0.255 469 P C -0.355 176.365 177.300 -0.966 0.000 1.104 469 P CA 1.063 63.943 63.100 -0.366 0.000 0.764 469 P CB -0.059 31.604 31.700 -0.062 0.000 0.682 470 I N 4.823 125.046 120.570 -0.578 0.000 2.452 470 I HA 0.135 4.307 4.170 0.003 0.000 0.287 470 I C 0.605 176.454 176.117 -0.446 0.000 1.079 470 I CA 0.020 61.023 61.300 -0.495 0.000 1.387 470 I CB -0.042 37.867 38.000 -0.153 0.000 1.404 470 I HN 0.163 nan 8.210 nan 0.000 0.522 471 F N 6.704 126.697 119.950 0.072 0.000 2.541 471 F HA 0.677 5.206 4.527 0.004 0.000 0.331 471 F C 0.014 175.858 175.800 0.074 0.000 1.057 471 F CA -1.079 56.952 58.000 0.052 0.000 0.975 471 F CB 1.211 40.231 39.000 0.033 0.000 1.246 471 F HN 0.202 nan 8.300 nan 0.000 0.484 472 I N 2.536 123.249 120.570 0.239 0.000 2.722 472 I HA 0.505 4.677 4.170 0.003 0.000 0.295 472 I C -1.462 174.682 176.117 0.044 0.000 1.161 472 I CA -0.998 60.384 61.300 0.138 0.000 1.032 472 I CB 2.099 40.186 38.000 0.145 0.000 1.244 472 I HN 0.606 nan 8.210 nan 0.000 0.421 473 I N 3.806 124.356 120.570 -0.033 0.000 2.389 473 I HA 0.584 4.756 4.170 0.003 0.000 0.288 473 I C -0.401 175.673 176.117 -0.071 0.000 0.999 473 I CA -0.232 61.033 61.300 -0.059 0.000 1.129 473 I CB 1.668 39.577 38.000 -0.151 0.000 1.288 473 I HN 0.394 nan 8.210 nan 0.000 0.444 474 T N 1.450 115.965 114.554 -0.064 0.000 2.940 474 T HA 0.415 4.768 4.350 0.003 0.000 0.288 474 T C -0.248 174.413 174.700 -0.064 0.000 1.045 474 T CA -0.926 61.065 62.100 -0.182 0.000 1.018 474 T CB 1.575 70.337 68.868 -0.178 0.000 1.151 474 T HN 0.784 nan 8.240 nan 0.000 0.529 475 E N 0.382 120.471 120.200 -0.185 0.000 2.384 475 E HA 0.110 4.462 4.350 0.003 0.000 0.266 475 E C -1.081 175.583 176.600 0.106 0.000 1.012 475 E CA -0.778 55.682 56.400 0.100 0.000 0.901 475 E CB 0.294 30.013 29.700 0.031 0.000 0.967 475 E HN 0.627 nan 8.360 nan 0.000 0.435 476 Y N 3.949 124.298 120.300 0.083 0.000 2.425 476 Y HA 0.123 4.675 4.550 0.003 0.000 0.331 476 Y C -0.405 175.507 175.900 0.020 0.000 1.157 476 Y CA -0.304 57.817 58.100 0.035 0.000 1.372 476 Y CB 0.777 39.261 38.460 0.040 0.000 1.253 476 Y HN 0.498 nan 8.280 nan 0.000 0.536 477 M N 7.224 126.362 119.600 -0.769 0.000 2.018 477 M HA 0.307 4.789 4.480 0.003 0.000 0.311 477 M C 0.866 176.734 176.300 -0.721 0.000 0.928 477 M CA -0.500 54.481 55.300 -0.530 0.000 0.911 477 M CB 0.778 33.188 32.600 -0.316 0.000 1.447 477 M HN 0.915 nan 8.290 nan 0.000 0.407 478 A N 3.497 126.062 122.820 -0.425 0.000 1.958 478 A HA -0.201 4.122 4.320 0.003 0.000 0.221 478 A C 1.542 179.084 177.584 -0.070 0.000 1.178 478 A CA 2.244 54.212 52.037 -0.114 0.000 0.642 478 A CB -0.618 18.455 19.000 0.121 0.000 0.816 478 A HN 0.875 nan 8.150 nan 0.000 0.453 479 N N -1.414 117.224 118.700 -0.102 0.000 2.336 479 N HA 0.374 5.116 4.740 0.003 0.000 0.189 479 N C 0.945 176.443 175.510 -0.020 0.000 1.113 479 N CA 0.446 53.487 53.050 -0.015 0.000 0.858 479 N CB 0.377 38.827 38.487 -0.062 0.000 0.970 479 N HN 0.714 nan 8.380 nan 0.000 0.471 480 G N 0.687 109.416 108.800 -0.117 0.000 2.512 480 G HA2 -0.321 3.641 3.960 0.003 0.000 0.240 480 G HA3 -0.321 3.641 3.960 0.003 0.000 0.240 480 G C 0.052 174.908 174.900 -0.074 0.000 1.246 480 G CA -0.298 44.750 45.100 -0.087 0.000 0.919 480 G HN 0.495 nan 8.290 nan 0.000 0.577 481 C N -0.385 118.903 119.300 -0.021 0.000 2.534 481 C HA 0.740 5.202 4.460 0.003 0.000 0.385 481 C C 2.159 177.174 174.990 0.041 0.000 1.264 481 C CA 0.083 59.096 59.018 -0.008 0.000 2.342 481 C CB 0.719 28.460 27.740 0.002 0.000 2.564 481 C HN 1.482 nan 8.230 nan 0.000 0.603 482 L N 1.969 123.209 121.223 0.029 0.000 2.127 482 L HA -0.065 4.277 4.340 0.003 0.000 0.211 482 L C 2.089 179.040 176.870 0.136 0.000 1.089 482 L CA 1.736 56.625 54.840 0.082 0.000 0.757 482 L CB -0.962 41.117 42.059 0.033 0.000 0.899 482 L HN 0.898 nan 8.230 nan 0.000 0.434 483 L N 0.120 121.400 121.223 0.094 0.000 2.012 483 L HA -0.247 4.095 4.340 0.003 0.000 0.210 483 L C 2.366 179.297 176.870 0.102 0.000 1.073 483 L CA 2.204 57.103 54.840 0.099 0.000 0.748 483 L CB -1.155 40.954 42.059 0.084 0.000 0.891 483 L HN 0.559 nan 8.230 nan 0.000 0.431 484 N N -1.599 117.161 118.700 0.101 0.000 2.188 484 N HA -0.292 4.450 4.740 0.003 0.000 0.184 484 N C 1.992 177.578 175.510 0.128 0.000 1.018 484 N CA 1.583 54.687 53.050 0.089 0.000 0.858 484 N CB -0.502 38.034 38.487 0.082 0.000 0.989 484 N HN 0.488 nan 8.380 nan 0.000 0.426 485 Y N 0.246 120.575 120.300 0.048 0.000 2.181 485 Y HA -0.064 4.488 4.550 0.004 0.000 0.288 485 Y C 1.880 177.897 175.900 0.195 0.000 1.146 485 Y CA 1.137 59.298 58.100 0.102 0.000 1.164 485 Y CB -0.419 38.106 38.460 0.108 0.000 0.982 485 Y HN 0.075 nan 8.280 nan 0.000 0.515 486 L N 0.006 121.380 121.223 0.252 0.000 2.191 486 L HA -0.159 4.183 4.340 0.003 0.000 0.212 486 L C 2.159 179.115 176.870 0.143 0.000 1.103 486 L CA 1.676 56.678 54.840 0.269 0.000 0.769 486 L CB -0.618 41.530 42.059 0.148 0.000 0.908 486 L HN 0.181 nan 8.230 nan 0.000 0.438 487 R N -1.049 119.396 120.500 -0.092 0.000 2.195 487 R HA 0.061 4.403 4.340 0.003 0.000 0.197 487 R C 1.082 177.104 176.300 -0.463 0.000 0.990 487 R CA 0.058 55.885 56.100 -0.455 0.000 1.048 487 R CB 0.140 30.297 30.300 -0.238 0.000 0.997 487 R HN 0.516 nan 8.270 nan 0.000 0.502 488 E N 0.849 120.916 120.200 -0.222 0.000 3.368 488 E HA -0.122 4.230 4.350 0.003 0.000 0.320 488 E C 0.787 177.274 176.600 -0.187 0.000 1.507 488 E CA -0.142 56.157 56.400 -0.170 0.000 1.600 488 E CB 0.222 29.864 29.700 -0.097 0.000 1.117 488 E HN -0.210 nan 8.360 nan 0.000 0.726 489 M N -0.486 119.023 119.600 -0.151 0.000 2.192 489 M HA -0.132 4.350 4.480 0.003 0.000 0.259 489 M C 2.026 178.176 176.300 -0.249 0.000 1.071 489 M CA 1.689 56.899 55.300 -0.150 0.000 1.082 489 M CB -0.479 32.056 32.600 -0.110 0.000 1.373 489 M HN 0.370 nan 8.290 nan 0.000 0.408 490 R N -1.568 118.688 120.500 -0.406 0.000 2.339 490 R HA -0.065 4.277 4.340 0.003 0.000 0.199 490 R C 1.734 177.430 176.300 -1.006 0.000 1.018 490 R CA 0.415 56.078 56.100 -0.728 0.000 1.036 490 R CB -0.854 28.826 30.300 -1.035 0.000 0.899 490 R HN 0.365 nan 8.270 nan 0.000 0.473 491 H N 0.758 119.474 119.070 -0.590 0.000 2.407 491 H HA -0.114 4.444 4.556 0.003 0.000 0.293 491 H C 0.130 175.219 175.328 -0.399 0.000 1.122 491 H CA 1.385 57.219 56.048 -0.357 0.000 1.232 491 H CB 0.005 29.678 29.762 -0.148 0.000 1.361 491 H HN -0.132 nan 8.280 nan 0.000 0.498 492 R N 0.551 120.829 120.500 -0.370 0.000 2.878 492 R HA 0.127 4.469 4.340 0.003 0.000 0.239 492 R C -0.232 175.856 176.300 -0.353 0.000 1.515 492 R CA -0.095 55.834 56.100 -0.285 0.000 1.210 492 R CB -1.033 29.151 30.300 -0.193 0.000 1.209 492 R HN 0.140 nan 8.270 nan 0.000 0.610 493 F N 0.563 120.453 119.950 -0.100 0.000 2.537 493 F HA 0.401 4.930 4.527 0.004 0.000 0.232 493 F C 0.721 176.472 175.800 -0.081 0.000 1.007 493 F CA -0.148 57.798 58.000 -0.089 0.000 1.042 493 F CB 0.387 39.319 39.000 -0.113 0.000 2.119 493 F HN 0.226 nan 8.300 nan 0.000 0.625 494 Q N -2.111 117.795 119.800 0.176 0.000 2.686 494 Q HA 0.207 4.549 4.340 0.003 0.000 0.266 494 Q C -0.604 175.397 176.000 0.002 0.000 0.965 494 Q CA -0.360 55.478 55.803 0.058 0.000 0.894 494 Q CB 1.052 29.823 28.738 0.056 0.000 1.583 494 Q HN 0.447 nan 8.270 nan 0.000 0.405 495 T N 0.759 115.310 114.554 -0.005 0.000 2.721 495 T HA -0.272 4.080 4.350 0.003 0.000 0.268 495 T C 1.321 176.023 174.700 0.004 0.000 1.038 495 T CA 2.385 64.489 62.100 0.006 0.000 1.145 495 T CB -0.168 68.756 68.868 0.093 0.000 0.858 495 T HN 0.553 nan 8.240 nan 0.000 0.459 496 Q N 1.159 120.973 119.800 0.022 0.000 2.096 496 Q HA -0.099 4.243 4.340 0.003 0.000 0.204 496 Q C 2.453 178.458 176.000 0.007 0.000 0.982 496 Q CA 1.598 57.418 55.803 0.028 0.000 0.850 496 Q CB -0.357 28.403 28.738 0.037 0.000 0.901 496 Q HN 0.646 nan 8.270 nan 0.000 0.422 497 Q N -0.899 118.899 119.800 -0.003 0.000 2.245 497 Q HA -0.046 4.296 4.340 0.003 0.000 0.201 497 Q C 1.540 177.427 176.000 -0.188 0.000 0.955 497 Q CA 0.453 56.242 55.803 -0.024 0.000 0.870 497 Q CB 0.084 28.892 28.738 0.116 0.000 0.945 497 Q HN 0.218 nan 8.270 nan 0.000 0.461 498 L N -0.049 120.995 121.223 -0.297 0.000 2.072 498 L HA -0.133 4.210 4.340 0.003 0.000 0.205 498 L C 2.036 178.744 176.870 -0.269 0.000 1.079 498 L CA 1.360 55.879 54.840 -0.535 0.000 0.752 498 L CB -0.809 40.623 42.059 -1.044 0.000 0.906 498 L HN 0.224 nan 8.230 nan 0.000 0.436 499 L N -0.492 120.708 121.223 -0.039 0.000 2.093 499 L HA -0.162 4.180 4.340 0.003 0.000 0.208 499 L C 2.533 179.437 176.870 0.057 0.000 1.085 499 L CA 1.386 56.297 54.840 0.118 0.000 0.755 499 L CB -0.459 41.691 42.059 0.150 0.000 0.904 499 L HN 0.300 nan 8.230 nan 0.000 0.435 500 E N -0.470 119.739 120.200 0.015 0.000 2.097 500 E HA -0.275 4.077 4.350 0.003 0.000 0.196 500 E C 2.100 178.708 176.600 0.014 0.000 1.000 500 E CA 2.030 58.442 56.400 0.020 0.000 0.804 500 E CB -0.251 29.457 29.700 0.014 0.000 0.740 500 E HN 0.494 nan 8.360 nan 0.000 0.454 501 M N -0.627 118.956 119.600 -0.028 0.000 2.117 501 M HA -0.175 4.307 4.480 0.003 0.000 0.262 501 M C 2.464 178.781 176.300 0.030 0.000 1.065 501 M CA 1.397 56.678 55.300 -0.031 0.000 1.114 501 M CB -0.362 32.171 32.600 -0.112 0.000 1.361 501 M HN 0.262 nan 8.290 nan 0.000 0.408 502 C N 0.383 119.716 119.300 0.055 0.000 2.425 502 C HA -0.139 4.323 4.460 0.003 0.000 0.277 502 C C 2.741 177.877 174.990 0.244 0.000 1.280 502 C CA 0.933 60.040 59.018 0.148 0.000 1.744 502 C CB -1.014 26.812 27.740 0.142 0.000 1.989 502 C HN 0.539 nan 8.230 nan 0.000 0.491 503 K N 1.128 121.617 120.400 0.149 0.000 2.026 503 K HA -0.178 4.144 4.320 0.003 0.000 0.208 503 K C 1.521 178.169 176.600 0.079 0.000 1.048 503 K CA 1.979 58.334 56.287 0.114 0.000 0.929 503 K CB -0.281 32.266 32.500 0.077 0.000 0.713 503 K HN 0.372 nan 8.250 nan 0.000 0.439 504 D N 0.525 120.964 120.400 0.065 0.000 2.133 504 D HA -0.164 4.478 4.640 0.003 0.000 0.195 504 D C 2.000 178.316 176.300 0.026 0.000 0.997 504 D CA 1.379 55.405 54.000 0.043 0.000 0.840 504 D CB -0.285 40.532 40.800 0.028 0.000 0.947 504 D HN 0.109 nan 8.370 nan 0.000 0.452 505 V N 0.411 120.370 119.914 0.075 0.000 2.379 505 V HA -0.200 3.922 4.120 0.003 0.000 0.245 505 V C 2.694 178.747 176.094 -0.069 0.000 1.044 505 V CA 1.105 63.451 62.300 0.078 0.000 1.036 505 V CB -0.509 31.467 31.823 0.256 0.000 0.664 505 V HN 0.314 nan 8.190 nan 0.000 0.453 506 C N 0.102 119.382 119.300 -0.034 0.000 2.432 506 C HA -0.099 4.363 4.460 0.003 0.000 0.280 506 C C 2.667 177.478 174.990 -0.298 0.000 1.353 506 C CA 1.052 59.871 59.018 -0.331 0.000 1.766 506 C CB -0.997 26.670 27.740 -0.122 0.000 1.924 506 C HN 0.625 nan 8.230 nan 0.000 0.509 507 E N 0.318 120.407 120.200 -0.186 0.000 2.072 507 E HA -0.097 4.255 4.350 0.003 0.000 0.190 507 E C 2.348 178.629 176.600 -0.533 0.000 0.982 507 E CA 1.238 57.507 56.400 -0.219 0.000 0.803 507 E CB -0.185 29.500 29.700 -0.025 0.000 0.755 507 E HN 0.707 nan 8.360 nan 0.000 0.453 508 A N 0.848 123.380 122.820 -0.480 0.000 1.968 508 A HA -0.119 4.203 4.320 0.003 0.000 0.217 508 A C 2.078 179.390 177.584 -0.453 0.000 1.169 508 A CA 0.959 52.687 52.037 -0.515 0.000 0.638 508 A CB -0.140 18.704 19.000 -0.259 0.000 0.812 508 A HN 0.102 nan 8.150 nan 0.000 0.446 509 M N -0.628 118.616 119.600 -0.594 0.000 2.156 509 M HA -0.062 4.420 4.480 0.003 0.000 0.264 509 M C 2.005 177.823 176.300 -0.803 0.000 1.067 509 M CA 1.515 56.243 55.300 -0.953 0.000 1.131 509 M CB -1.308 30.168 32.600 -1.873 0.000 1.368 509 M HN 0.677 nan 8.290 nan 0.000 0.416 510 E N -0.437 119.438 120.200 -0.541 0.000 2.085 510 E HA -0.261 4.091 4.350 0.003 0.000 0.194 510 E C 2.054 178.569 176.600 -0.142 0.000 0.994 510 E CA 1.340 57.630 56.400 -0.183 0.000 0.801 510 E CB -0.197 29.446 29.700 -0.095 0.000 0.743 510 E HN 0.460 nan 8.360 nan 0.000 0.453 511 Y N 1.236 121.347 120.300 -0.315 0.000 2.181 511 Y HA -0.194 4.359 4.550 0.004 0.000 0.288 511 Y C 1.953 177.725 175.900 -0.213 0.000 1.146 511 Y CA 1.587 59.539 58.100 -0.246 0.000 1.164 511 Y CB -0.290 37.963 38.460 -0.344 0.000 0.982 511 Y HN 0.027 nan 8.280 nan 0.000 0.515 512 L N 0.045 121.037 121.223 -0.385 0.000 2.046 512 L HA -0.219 4.123 4.340 0.003 0.000 0.208 512 L C 2.551 179.255 176.870 -0.277 0.000 1.077 512 L CA 1.965 56.585 54.840 -0.366 0.000 0.747 512 L CB -0.713 41.222 42.059 -0.207 0.000 0.896 512 L HN 0.295 nan 8.230 nan 0.000 0.432 513 E N 0.510 120.604 120.200 -0.177 0.000 2.085 513 E HA -0.254 4.098 4.350 0.003 0.000 0.194 513 E C 2.172 178.690 176.600 -0.137 0.000 0.994 513 E CA 1.819 58.175 56.400 -0.074 0.000 0.801 513 E CB 0.060 29.813 29.700 0.090 0.000 0.743 513 E HN 0.525 nan 8.360 nan 0.000 0.453 514 S N -0.300 115.295 115.700 -0.175 0.000 2.474 514 S HA -0.024 4.448 4.470 0.003 0.000 0.235 514 S C 1.429 175.898 174.600 -0.218 0.000 0.997 514 S CA 0.550 58.654 58.200 -0.160 0.000 0.949 514 S CB 0.107 63.234 63.200 -0.123 0.000 0.766 514 S HN 0.083 nan 8.310 nan 0.000 0.517 515 K N 0.451 120.642 120.400 -0.347 0.000 2.399 515 K HA 0.256 4.578 4.320 0.003 0.000 0.204 515 K C -0.142 176.108 176.600 -0.584 0.000 1.023 515 K CA -0.001 56.059 56.287 -0.379 0.000 1.127 515 K CB 0.118 32.325 32.500 -0.488 0.000 0.856 515 K HN 0.265 nan 8.250 nan 0.000 0.514 516 Q N -0.517 119.029 119.800 -0.423 0.000 2.461 516 Q HA -0.207 4.135 4.340 0.003 0.000 0.273 516 Q C -0.694 174.963 176.000 -0.571 0.000 1.163 516 Q CA 0.674 56.212 55.803 -0.441 0.000 0.929 516 Q CB -2.414 26.102 28.738 -0.370 0.000 1.334 516 Q HN 0.317 nan 8.270 nan 0.000 0.499 517 F N 0.638 120.230 119.950 -0.597 0.000 2.411 517 F HA 0.559 5.088 4.527 0.003 0.000 0.352 517 F C -0.120 175.508 175.800 -0.286 0.000 1.123 517 F CA -1.520 56.207 58.000 -0.454 0.000 1.044 517 F CB 0.797 39.552 39.000 -0.409 0.000 1.135 517 F HN 0.100 nan 8.300 nan 0.000 0.461 518 L N 5.005 125.856 121.223 -0.618 0.000 2.325 518 L HA 0.538 4.880 4.340 0.003 0.000 0.278 518 L C -1.151 175.463 176.870 -0.426 0.000 1.023 518 L CA -0.477 54.139 54.840 -0.373 0.000 0.811 518 L CB 1.261 43.140 42.059 -0.301 0.000 1.249 518 L HN 0.585 nan 8.230 nan 0.000 0.431 519 H N 3.380 122.328 119.070 -0.204 0.000 2.685 519 H HA 0.395 4.953 4.556 0.003 0.000 0.286 519 H C 0.064 175.329 175.328 -0.105 0.000 1.102 519 H CA -0.399 55.590 56.048 -0.097 0.000 1.254 519 H CB 0.942 30.712 29.762 0.013 0.000 1.397 519 H HN 0.794 nan 8.280 nan 0.000 0.473 520 R N 2.328 122.819 120.500 -0.014 0.000 2.328 520 R HA 0.005 4.347 4.340 0.003 0.000 0.200 520 R C -0.344 175.998 176.300 0.070 0.000 0.983 520 R CA 0.379 56.387 56.100 -0.154 0.000 1.062 520 R CB 0.420 30.343 30.300 -0.628 0.000 0.956 520 R HN 0.297 nan 8.270 nan 0.000 0.479 521 D N 0.531 121.064 120.400 0.223 0.000 2.978 521 D HA 0.132 4.774 4.640 0.003 0.000 0.268 521 D C -1.275 174.977 176.300 -0.081 0.000 1.252 521 D CA -0.184 53.883 54.000 0.112 0.000 0.771 521 D CB 0.316 41.184 40.800 0.114 0.000 1.361 521 D HN -0.019 nan 8.370 nan 0.000 0.558 522 L N 1.781 122.901 121.223 -0.172 0.000 2.265 522 L HA 0.792 5.134 4.340 0.003 0.000 0.288 522 L C -0.301 176.419 176.870 -0.249 0.000 1.058 522 L CA -0.142 54.509 54.840 -0.315 0.000 0.809 522 L CB 0.916 42.888 42.059 -0.146 0.000 1.179 522 L HN 0.427 nan 8.230 nan 0.000 0.429 523 A N 3.084 125.711 122.820 -0.322 0.000 2.586 523 A HA 0.641 4.963 4.320 0.003 0.000 0.290 523 A C 0.246 177.727 177.584 -0.172 0.000 1.086 523 A CA 0.116 51.873 52.037 -0.466 0.000 0.665 523 A CB 0.939 19.261 19.000 -1.130 0.000 1.279 523 A HN 0.764 nan 8.150 nan 0.000 0.423 524 A N 0.328 123.133 122.820 -0.024 0.000 2.019 524 A HA -0.111 4.211 4.320 0.003 0.000 0.219 524 A C 1.947 179.526 177.584 -0.008 0.000 1.164 524 A CA 1.948 54.005 52.037 0.033 0.000 0.644 524 A CB -0.619 18.451 19.000 0.116 0.000 0.805 524 A HN 1.080 nan 8.150 nan 0.000 0.449 525 R N -0.748 119.715 120.500 -0.061 0.000 2.152 525 R HA -0.069 4.274 4.340 0.003 0.000 0.232 525 R C 0.830 177.097 176.300 -0.054 0.000 1.117 525 R CA 1.768 57.836 56.100 -0.053 0.000 0.981 525 R CB -0.481 29.764 30.300 -0.092 0.000 0.870 525 R HN 0.308 nan 8.270 nan 0.000 0.451 526 N N -0.330 118.325 118.700 -0.074 0.000 2.336 526 N HA 0.105 4.847 4.740 0.003 0.000 0.189 526 N C -0.877 174.637 175.510 0.007 0.000 1.113 526 N CA 0.018 53.052 53.050 -0.027 0.000 0.858 526 N CB 0.386 38.866 38.487 -0.012 0.000 0.970 526 N HN 0.191 nan 8.380 nan 0.000 0.471 527 C N 0.678 119.973 119.300 -0.008 0.000 2.391 527 C HA 0.585 5.047 4.460 0.003 0.000 0.339 527 C C 0.225 175.199 174.990 -0.027 0.000 1.205 527 C CA -0.985 58.032 59.018 -0.001 0.000 1.937 527 C CB 0.530 28.270 27.740 0.000 0.000 2.341 527 C HN 0.192 nan 8.230 nan 0.000 0.516 528 L N 2.170 123.364 121.223 -0.048 0.000 2.323 528 L HA 0.811 5.153 4.340 0.003 0.000 0.265 528 L C -0.829 175.956 176.870 -0.142 0.000 1.012 528 L CA -0.714 54.068 54.840 -0.095 0.000 0.820 528 L CB 1.665 43.658 42.059 -0.109 0.000 1.334 528 L HN 0.311 nan 8.230 nan 0.000 0.427 529 V N 0.872 120.655 119.914 -0.219 0.000 2.487 529 V HA 0.311 4.433 4.120 0.003 0.000 0.298 529 V C -0.295 175.640 176.094 -0.265 0.000 1.028 529 V CA -0.921 61.185 62.300 -0.323 0.000 0.860 529 V CB 1.519 32.917 31.823 -0.708 0.000 0.991 529 V HN 0.908 nan 8.190 nan 0.000 0.427 530 N N 2.335 120.923 118.700 -0.186 0.000 2.374 530 N HA 0.113 4.855 4.740 0.003 0.000 0.284 530 N C 0.719 176.179 175.510 -0.082 0.000 1.280 530 N CA -0.499 52.480 53.050 -0.118 0.000 0.963 530 N CB 0.325 38.778 38.487 -0.058 0.000 1.141 530 N HN 0.554 nan 8.380 nan 0.000 0.565 531 D N -1.593 118.800 120.400 -0.011 0.000 2.317 531 D HA -0.057 4.585 4.640 0.003 0.000 0.211 531 D C 0.516 176.834 176.300 0.030 0.000 0.966 531 D CA 0.671 54.688 54.000 0.028 0.000 0.876 531 D CB 0.228 41.066 40.800 0.062 0.000 0.927 531 D HN 0.453 nan 8.370 nan 0.000 0.519 532 Q N -0.943 118.864 119.800 0.012 0.000 2.403 532 Q HA 0.222 4.564 4.340 0.003 0.000 0.203 532 Q C 1.351 177.363 176.000 0.021 0.000 0.932 532 Q CA 0.609 56.425 55.803 0.021 0.000 0.945 532 Q CB 0.539 29.286 28.738 0.015 0.000 1.045 532 Q HN 0.257 nan 8.270 nan 0.000 0.511 533 G N -0.694 108.098 108.800 -0.014 0.000 2.176 533 G HA2 -0.261 3.701 3.960 0.003 0.000 0.253 533 G HA3 -0.261 3.701 3.960 0.003 0.000 0.253 533 G C 0.094 174.950 174.900 -0.074 0.000 0.979 533 G CA 0.107 45.191 45.100 -0.028 0.000 0.641 533 G HN 0.222 nan 8.290 nan 0.000 0.530 534 V N 0.972 120.847 119.914 -0.064 0.000 2.637 534 V HA 0.414 4.536 4.120 0.003 0.000 0.296 534 V C 1.039 177.077 176.094 -0.094 0.000 1.046 534 V CA -0.245 62.023 62.300 -0.053 0.000 1.066 534 V CB 1.679 33.485 31.823 -0.029 0.000 0.968 534 V HN 0.263 nan 8.190 nan 0.000 0.483 535 V N 5.965 125.838 119.914 -0.068 0.000 2.427 535 V HA 0.463 4.585 4.120 0.003 0.000 0.286 535 V C 0.129 176.205 176.094 -0.030 0.000 1.034 535 V CA -0.690 61.567 62.300 -0.072 0.000 0.893 535 V CB 1.396 33.187 31.823 -0.054 0.000 0.982 535 V HN 0.866 nan 8.190 nan 0.000 0.452 536 K N 2.987 123.370 120.400 -0.028 0.000 2.426 536 K HA 0.687 5.009 4.320 0.003 0.000 0.251 536 K C -0.918 175.702 176.600 0.034 0.000 0.941 536 K CA -0.828 55.464 56.287 0.008 0.000 0.808 536 K CB 2.735 35.238 32.500 0.005 0.000 1.265 536 K HN 0.567 nan 8.250 nan 0.000 0.432 537 V N -0.547 119.411 119.914 0.074 0.000 2.567 537 V HA 0.605 4.727 4.120 0.003 0.000 0.289 537 V C -0.019 176.241 176.094 0.277 0.000 1.049 537 V CA -0.039 62.345 62.300 0.140 0.000 0.969 537 V CB 1.160 33.055 31.823 0.121 0.000 0.995 537 V HN 0.938 nan 8.190 nan 0.000 0.471 538 S N 1.388 117.263 115.700 0.292 0.000 2.998 538 S HA 0.556 5.028 4.470 0.003 0.000 0.323 538 S C -0.421 174.294 174.600 0.192 0.000 1.141 538 S CA -0.148 58.174 58.200 0.204 0.000 0.873 538 S CB 0.889 64.091 63.200 0.004 0.000 1.315 538 S HN 0.907 nan 8.310 nan 0.000 0.637 539 D N 0.540 120.849 120.400 -0.150 0.000 2.686 539 D HA -0.148 4.494 4.640 0.003 0.000 0.235 539 D C -0.130 176.029 176.300 -0.235 0.000 1.160 539 D CA 1.093 54.979 54.000 -0.191 0.000 0.645 539 D CB -1.732 39.039 40.800 -0.048 0.000 1.039 539 D HN 0.600 nan 8.370 nan 0.000 0.423 540 F N -3.146 116.622 119.950 -0.303 0.000 2.708 540 F HA 0.542 5.070 4.527 0.003 0.000 0.300 540 F C 1.703 177.441 175.800 -0.103 0.000 1.118 540 F CA -0.361 57.374 58.000 -0.441 0.000 1.307 540 F CB -0.011 38.747 39.000 -0.403 0.000 0.986 540 F HN -0.059 nan 8.300 nan 0.000 0.522 541 G N 1.564 110.147 108.800 -0.361 0.000 2.511 541 G HA2 -0.278 3.684 3.960 0.003 0.000 0.216 541 G HA3 -0.278 3.684 3.960 0.003 0.000 0.216 541 G C 1.336 176.196 174.900 -0.066 0.000 1.218 541 G CA 1.131 46.078 45.100 -0.254 0.000 0.788 541 G HN 0.391 nan 8.290 nan 0.000 0.560 542 L N 1.640 122.755 121.223 -0.181 0.000 2.456 542 L HA 0.241 4.583 4.340 0.003 0.000 0.224 542 L C 1.488 178.316 176.870 -0.071 0.000 1.148 542 L CA 0.108 54.906 54.840 -0.070 0.000 0.825 542 L CB -0.495 41.533 42.059 -0.051 0.000 0.937 542 L HN 0.024 nan 8.230 nan 0.000 0.450 543 S N 0.805 116.435 115.700 -0.117 0.000 2.554 543 S HA 0.078 4.551 4.470 0.003 0.000 0.290 543 S C 0.265 174.545 174.600 -0.534 0.000 1.309 543 S CA -0.163 57.802 58.200 -0.392 0.000 1.047 543 S CB 0.141 63.040 63.200 -0.502 0.000 0.828 543 S HN 0.204 nan 8.310 nan 0.000 0.509 544 R N 1.850 121.922 120.500 -0.712 0.000 2.338 544 R HA 0.186 4.528 4.340 0.003 0.000 0.317 544 R C -0.896 175.105 176.300 -0.498 0.000 0.968 544 R CA -0.559 55.254 56.100 -0.478 0.000 0.849 544 R CB 0.410 30.480 30.300 -0.383 0.000 1.128 544 R HN 0.667 nan 8.270 nan 0.000 0.448 545 Y N 3.594 123.778 120.300 -0.192 0.000 2.594 545 Y HA 0.087 4.639 4.550 0.003 0.000 0.344 545 Y C -0.306 175.575 175.900 -0.031 0.000 1.185 545 Y CA -0.603 57.512 58.100 0.026 0.000 1.565 545 Y CB 0.173 38.775 38.460 0.238 0.000 1.415 545 Y HN 0.220 nan 8.280 nan 0.000 0.488 546 V N 8.183 128.117 119.914 0.034 0.000 2.439 546 V HA -0.056 4.066 4.120 0.003 0.000 0.271 546 V C 1.154 177.344 176.094 0.161 0.000 1.040 546 V CA -0.133 62.223 62.300 0.093 0.000 1.002 546 V CB 0.509 32.337 31.823 0.008 0.000 1.000 546 V HN 0.745 nan 8.190 nan 0.000 0.477 547 L N 3.676 125.023 121.223 0.207 0.000 2.046 547 L HA -0.069 4.273 4.340 0.003 0.000 0.208 547 L C 0.920 177.861 176.870 0.119 0.000 1.077 547 L CA 1.250 56.199 54.840 0.181 0.000 0.747 547 L CB -0.676 41.464 42.059 0.134 0.000 0.896 547 L HN 0.882 nan 8.230 nan 0.000 0.432 548 D N -1.055 119.412 120.400 0.111 0.000 2.255 548 D HA 0.052 4.694 4.640 0.003 0.000 0.249 548 D C 0.612 176.965 176.300 0.088 0.000 1.078 548 D CA -0.397 53.657 54.000 0.090 0.000 0.896 548 D CB 0.401 41.254 40.800 0.088 0.000 1.194 548 D HN 0.168 nan 8.370 nan 0.000 0.429 549 D N 0.602 121.041 120.400 0.065 0.000 2.218 549 D HA -0.193 4.449 4.640 0.003 0.000 0.204 549 D C 0.261 176.608 176.300 0.078 0.000 0.976 549 D CA 0.693 54.726 54.000 0.055 0.000 0.853 549 D CB 0.090 40.911 40.800 0.035 0.000 0.939 549 D HN 0.428 nan 8.370 nan 0.000 0.481 550 E N -0.029 120.225 120.200 0.091 0.000 2.175 550 E HA 0.163 4.515 4.350 0.003 0.000 0.278 550 E C -1.697 175.002 176.600 0.167 0.000 0.969 550 E CA -0.731 55.731 56.400 0.104 0.000 0.796 550 E CB 1.251 30.994 29.700 0.072 0.000 1.104 550 E HN 0.118 nan 8.360 nan 0.000 0.395 551 Y N 2.515 122.845 120.300 0.050 0.000 2.429 551 Y HA 0.436 4.987 4.550 0.003 0.000 0.342 551 Y C -0.608 175.347 175.900 0.091 0.000 1.004 551 Y CA -0.473 57.674 58.100 0.077 0.000 1.075 551 Y CB 1.378 39.901 38.460 0.105 0.000 1.214 551 Y HN 0.410 nan 8.280 nan 0.000 0.455 552 T N 1.454 115.557 114.554 -0.753 0.000 2.908 552 T HA 0.759 5.111 4.350 0.003 0.000 0.290 552 T C -0.609 173.482 174.700 -1.015 0.000 1.034 552 T CA -0.789 60.943 62.100 -0.614 0.000 1.010 552 T CB 1.835 70.550 68.868 -0.255 0.000 1.068 552 T HN 0.613 nan 8.240 nan 0.000 0.481 553 S N -0.454 114.971 115.700 -0.458 0.000 2.911 553 S HA 0.678 5.150 4.470 0.003 0.000 0.319 553 S C 1.042 175.607 174.600 -0.059 0.000 1.154 553 S CA -0.174 57.906 58.200 -0.200 0.000 0.857 553 S CB 1.463 64.751 63.200 0.147 0.000 1.279 553 S HN 0.782 nan 8.310 nan 0.000 0.593 554 S N -0.289 115.417 115.700 0.009 0.000 2.517 554 S HA 0.340 4.812 4.470 0.003 0.000 0.228 554 S C 0.414 175.005 174.600 -0.015 0.000 1.060 554 S CA 0.841 59.038 58.200 -0.004 0.000 0.937 554 S CB -0.817 62.388 63.200 0.007 0.000 0.840 554 S HN 1.957 nan 8.310 nan 0.000 0.546 555 V N -0.991 118.917 119.914 -0.011 0.000 3.718 555 V HA 0.264 4.386 4.120 0.003 0.000 0.530 555 V C -0.123 175.912 176.094 -0.098 0.000 0.682 555 V CA 0.268 62.521 62.300 -0.080 0.000 2.090 555 V CB -1.271 30.471 31.823 -0.136 0.000 2.494 555 V HN 1.439 nan 8.190 nan 0.000 0.517 556 G N 1.307 110.018 108.800 -0.150 0.000 2.332 556 G HA2 0.586 4.548 3.960 0.003 0.000 0.265 556 G HA3 0.586 4.548 3.960 0.003 0.000 0.265 556 G C 0.227 175.075 174.900 -0.086 0.000 1.329 556 G CA 1.001 46.039 45.100 -0.102 0.000 0.949 556 G HN 2.708 nan 8.290 nan 0.000 0.476 557 S N -1.123 114.552 115.700 -0.040 0.000 2.557 557 S HA -0.261 4.211 4.470 0.003 0.000 0.240 557 S C 0.558 175.165 174.600 0.010 0.000 1.210 557 S CA 3.158 61.350 58.200 -0.012 0.000 2.526 557 S CB -1.089 62.106 63.200 -0.007 0.000 1.373 557 S HN 1.990 nan 8.310 nan 0.000 0.497 558 K N -0.551 119.857 120.400 0.014 0.000 2.772 558 K HA 0.694 5.016 4.320 0.003 0.000 0.292 558 K C -2.619 174.072 176.600 0.150 0.000 1.049 558 K CA -0.550 55.786 56.287 0.083 0.000 0.846 558 K CB 0.627 33.189 32.500 0.104 0.000 1.514 558 K HN 0.152 nan 8.250 nan 0.000 0.373 559 F N 2.612 122.617 119.950 0.091 0.000 2.569 559 F HA 0.492 5.020 4.527 0.003 0.000 0.312 559 F C -2.152 173.737 175.800 0.147 0.000 1.109 559 F CA -2.226 55.844 58.000 0.116 0.000 0.919 559 F CB 2.253 41.307 39.000 0.090 0.000 1.211 559 F HN 0.282 nan 8.300 nan 0.000 0.446 560 P HA 0.097 nan 4.420 nan 0.000 0.230 560 P C 0.968 178.433 177.300 0.274 0.000 1.791 560 P CA 0.222 63.526 63.100 0.341 0.000 1.020 560 P CB 0.165 32.007 31.700 0.236 0.000 1.977 561 V N 2.587 122.581 119.914 0.133 0.000 2.370 561 V HA -0.282 3.840 4.120 0.003 0.000 0.252 561 V C 2.433 178.483 176.094 -0.073 0.000 1.068 561 V CA 1.863 64.127 62.300 -0.060 0.000 1.061 561 V CB -1.143 30.660 31.823 -0.033 0.000 0.656 561 V HN 0.415 nan 8.190 nan 0.000 0.455 562 R N -1.242 119.256 120.500 -0.003 0.000 2.328 562 R HA -0.096 4.247 4.340 0.003 0.000 0.207 562 R C 1.288 177.344 176.300 -0.408 0.000 1.056 562 R CA 1.030 56.950 56.100 -0.300 0.000 1.016 562 R CB -0.132 29.761 30.300 -0.678 0.000 0.872 562 R HN 0.600 nan 8.270 nan 0.000 0.471 563 W N 0.140 121.471 121.300 0.052 0.000 2.467 563 W HA 0.313 4.974 4.660 0.003 0.000 0.369 563 W C -0.469 176.089 176.519 0.065 0.000 0.938 563 W CA -0.413 57.024 57.345 0.154 0.000 1.845 563 W CB 0.746 30.288 29.460 0.136 0.000 1.167 563 W HN -0.169 nan 8.180 nan 0.000 0.558 564 S N 2.483 118.148 115.700 -0.058 0.000 2.472 564 S HA 0.431 4.904 4.470 0.003 0.000 0.303 564 S C -2.157 171.822 174.600 -1.035 0.000 1.099 564 S CA -1.046 56.883 58.200 -0.451 0.000 1.077 564 S CB 2.196 65.034 63.200 -0.604 0.000 1.031 564 S HN -0.158 nan 8.310 nan 0.000 0.487 565 P HA 0.207 nan 4.420 nan 0.000 0.274 565 P C -2.042 174.683 177.300 -0.958 0.000 1.237 565 P CA -1.569 60.420 63.100 -1.851 0.000 0.793 565 P CB 0.200 31.294 31.700 -1.009 0.000 0.977 566 P HA -0.220 nan 4.420 nan 0.000 0.217 566 P C 1.292 178.426 177.300 -0.277 0.000 1.151 566 P CA 1.828 64.697 63.100 -0.385 0.000 0.849 566 P CB -0.158 31.404 31.700 -0.229 0.000 0.787 567 E N 0.036 120.066 120.200 -0.283 0.000 2.418 567 E HA -0.056 4.296 4.350 0.003 0.000 0.197 567 E C 1.852 178.166 176.600 -0.476 0.000 1.026 567 E CA 0.646 56.876 56.400 -0.283 0.000 0.862 567 E CB -1.079 28.474 29.700 -0.245 0.000 0.799 567 E HN 0.140 nan 8.360 nan 0.000 0.518 568 V N 0.551 120.191 119.914 -0.458 0.000 2.685 568 V HA -0.094 4.028 4.120 0.003 0.000 0.244 568 V C 2.185 178.115 176.094 -0.273 0.000 1.054 568 V CA 0.491 62.486 62.300 -0.509 0.000 1.076 568 V CB -0.143 31.324 31.823 -0.592 0.000 0.725 568 V HN 0.136 nan 8.190 nan 0.000 0.467 569 L N -0.714 120.327 121.223 -0.304 0.000 2.131 569 L HA -0.092 4.250 4.340 0.003 0.000 0.210 569 L C 2.151 179.010 176.870 -0.018 0.000 1.092 569 L CA 2.098 56.839 54.840 -0.165 0.000 0.759 569 L CB -0.523 41.396 42.059 -0.233 0.000 0.903 569 L HN 0.284 nan 8.230 nan 0.000 0.435 570 M N -2.337 117.256 119.600 -0.012 0.000 2.447 570 M HA -0.020 4.462 4.480 0.003 0.000 0.266 570 M C 0.279 176.737 176.300 0.264 0.000 1.120 570 M CA 0.967 56.344 55.300 0.129 0.000 1.166 570 M CB 0.291 33.008 32.600 0.195 0.000 1.349 570 M HN 0.336 nan 8.290 nan 0.000 0.463 571 Y N -3.436 116.822 120.300 -0.071 0.000 3.023 571 Y HA 0.445 4.996 4.550 0.003 0.000 0.233 571 Y C 0.090 175.920 175.900 -0.116 0.000 0.994 571 Y CA -0.809 57.247 58.100 -0.074 0.000 1.141 571 Y CB -0.565 37.854 38.460 -0.068 0.000 1.242 571 Y HN 0.055 nan 8.280 nan 0.000 0.667 572 S N 0.769 116.302 115.700 -0.279 0.000 3.549 572 S HA -0.304 4.168 4.470 0.003 0.000 0.366 572 S C 0.243 174.439 174.600 -0.673 0.000 1.012 572 S CA 1.272 59.174 58.200 -0.496 0.000 1.141 572 S CB -0.989 62.081 63.200 -0.217 0.000 0.910 572 S HN 0.681 nan 8.310 nan 0.000 0.471 573 K N 1.217 121.156 120.400 -0.768 0.000 2.187 573 K HA 0.322 4.644 4.320 0.003 0.000 0.242 573 K C -0.316 176.104 176.600 -0.299 0.000 1.179 573 K CA -0.237 55.719 56.287 -0.552 0.000 1.097 573 K CB -0.165 31.863 32.500 -0.786 0.000 1.634 573 K HN 0.248 nan 8.250 nan 0.000 0.335 574 F N 0.908 120.923 119.950 0.109 0.000 2.418 574 F HA 0.138 4.667 4.527 0.003 0.000 0.341 574 F C 1.276 177.152 175.800 0.126 0.000 1.120 574 F CA 0.258 58.352 58.000 0.157 0.000 1.232 574 F CB 1.228 40.390 39.000 0.271 0.000 1.175 574 F HN 0.481 nan 8.300 nan 0.000 0.569 575 S N -0.527 115.320 115.700 0.244 0.000 2.815 575 S HA 0.249 4.721 4.470 0.003 0.000 0.296 575 S C 0.583 175.236 174.600 0.088 0.000 1.224 575 S CA -0.052 58.225 58.200 0.128 0.000 0.938 575 S CB 0.510 63.760 63.200 0.083 0.000 1.285 575 S HN 0.561 nan 8.310 nan 0.000 0.549 576 S N 0.989 116.718 115.700 0.048 0.000 2.387 576 S HA 0.060 4.532 4.470 0.003 0.000 0.226 576 S C 1.350 175.969 174.600 0.031 0.000 1.026 576 S CA 0.455 58.684 58.200 0.047 0.000 0.972 576 S CB -0.594 62.610 63.200 0.007 0.000 0.814 576 S HN 0.594 nan 8.310 nan 0.000 0.477 577 K N 1.755 122.166 120.400 0.018 0.000 2.439 577 K HA 0.235 4.558 4.320 0.003 0.000 0.197 577 K C 1.985 178.658 176.600 0.122 0.000 1.041 577 K CA 0.612 56.912 56.287 0.022 0.000 0.970 577 K CB -0.499 32.016 32.500 0.024 0.000 0.773 577 K HN 0.438 nan 8.250 nan 0.000 0.479 578 S N 1.529 117.314 115.700 0.143 0.000 2.377 578 S HA -0.077 4.395 4.470 0.003 0.000 0.223 578 S C 1.244 176.012 174.600 0.279 0.000 1.030 578 S CA 1.029 59.342 58.200 0.189 0.000 0.970 578 S CB -0.051 63.290 63.200 0.235 0.000 0.830 578 S HN 0.273 nan 8.310 nan 0.000 0.473 579 D N 1.427 121.988 120.400 0.268 0.000 2.144 579 D HA 0.011 4.653 4.640 0.003 0.000 0.200 579 D C 1.754 178.323 176.300 0.449 0.000 0.978 579 D CA 0.518 54.735 54.000 0.361 0.000 0.833 579 D CB -0.315 40.735 40.800 0.417 0.000 0.961 579 D HN 0.198 nan 8.370 nan 0.000 0.470 580 I N 0.412 121.093 120.570 0.185 0.000 2.163 580 I HA -0.245 3.927 4.170 0.003 0.000 0.243 580 I C 2.153 178.440 176.117 0.284 0.000 1.085 580 I CA 1.064 62.349 61.300 -0.025 0.000 1.347 580 I CB -0.096 37.715 38.000 -0.316 0.000 1.044 580 I HN 0.219 nan 8.210 nan 0.000 0.408 581 W N 1.369 122.767 121.300 0.162 0.000 2.333 581 W HA -0.264 4.398 4.660 0.004 0.000 0.316 581 W C 2.465 179.216 176.519 0.385 0.000 1.215 581 W CA 2.176 59.692 57.345 0.285 0.000 1.278 581 W CB -0.702 28.888 29.460 0.216 0.000 1.154 581 W HN 0.219 nan 8.180 nan 0.000 0.486 582 A N 0.046 123.294 122.820 0.714 0.000 1.978 582 A HA -0.242 4.080 4.320 0.003 0.000 0.220 582 A C 1.920 179.834 177.584 0.550 0.000 1.170 582 A CA 1.688 54.107 52.037 0.637 0.000 0.636 582 A CB -1.514 17.760 19.000 0.458 0.000 0.810 582 A HN 0.402 nan 8.150 nan 0.000 0.448 583 F N 1.080 121.241 119.950 0.353 0.000 2.146 583 F HA 0.051 4.581 4.527 0.004 0.000 0.298 583 F C 2.232 178.175 175.800 0.239 0.000 1.096 583 F CA 1.396 59.569 58.000 0.287 0.000 1.275 583 F CB -0.709 38.527 39.000 0.394 0.000 1.008 583 F HN 0.181 nan 8.300 nan 0.000 0.480 584 G N 0.090 108.988 108.800 0.163 0.000 2.422 584 G HA2 -0.202 3.760 3.960 0.003 0.000 0.218 584 G HA3 -0.202 3.760 3.960 0.003 0.000 0.218 584 G C 1.682 176.724 174.900 0.236 0.000 1.146 584 G CA 1.220 46.248 45.100 -0.120 0.000 0.769 584 G HN 0.354 nan 8.290 nan 0.000 0.547 585 V N 0.755 120.965 119.914 0.494 0.000 2.453 585 V HA -0.085 4.037 4.120 0.003 0.000 0.247 585 V C 2.622 178.951 176.094 0.391 0.000 1.048 585 V CA 1.407 63.947 62.300 0.400 0.000 1.049 585 V CB -0.382 31.536 31.823 0.158 0.000 0.672 585 V HN 0.369 nan 8.190 nan 0.000 0.457 586 L N -0.203 121.219 121.223 0.332 0.000 2.079 586 L HA -0.195 4.147 4.340 0.003 0.000 0.210 586 L C 2.250 179.166 176.870 0.077 0.000 1.081 586 L CA 2.060 57.033 54.840 0.221 0.000 0.752 586 L CB -0.593 41.525 42.059 0.098 0.000 0.896 586 L HN 0.233 nan 8.230 nan 0.000 0.433 587 M N -2.321 117.229 119.600 -0.083 0.000 2.117 587 M HA -0.253 4.229 4.480 0.003 0.000 0.262 587 M C 2.186 178.572 176.300 0.145 0.000 1.065 587 M CA 2.248 57.507 55.300 -0.069 0.000 1.114 587 M CB -0.712 31.747 32.600 -0.235 0.000 1.361 587 M HN 0.537 nan 8.290 nan 0.000 0.408 588 W N 1.716 123.045 121.300 0.049 0.000 2.374 588 W HA -0.161 4.501 4.660 0.003 0.000 0.288 588 W C 1.898 178.434 176.519 0.028 0.000 1.218 588 W CA 1.532 58.914 57.345 0.062 0.000 1.245 588 W CB -0.009 29.483 29.460 0.054 0.000 1.126 588 W HN 0.219 nan 8.180 nan 0.000 0.545 589 E N 0.044 120.368 120.200 0.207 0.000 2.072 589 E HA -0.206 4.146 4.350 0.003 0.000 0.190 589 E C 2.153 178.701 176.600 -0.088 0.000 0.982 589 E CA 1.588 58.037 56.400 0.082 0.000 0.803 589 E CB -0.405 29.459 29.700 0.274 0.000 0.755 589 E HN 0.348 nan 8.360 nan 0.000 0.453 590 I N 0.236 120.767 120.570 -0.066 0.000 2.142 590 I HA -0.287 3.885 4.170 0.003 0.000 0.240 590 I C 2.086 178.000 176.117 -0.339 0.000 1.078 590 I CA 1.329 62.513 61.300 -0.193 0.000 1.343 590 I CB -0.285 37.603 38.000 -0.186 0.000 1.046 590 I HN 0.111 nan 8.210 nan 0.000 0.405 591 Y N 0.944 121.080 120.300 -0.274 0.000 2.293 591 Y HA -0.192 4.360 4.550 0.003 0.000 0.291 591 Y C 2.831 178.468 175.900 -0.437 0.000 1.137 591 Y CA 1.536 59.443 58.100 -0.322 0.000 1.202 591 Y CB -0.338 37.965 38.460 -0.263 0.000 0.990 591 Y HN 0.230 nan 8.280 nan 0.000 0.537 592 S N -0.276 115.123 115.700 -0.501 0.000 2.650 592 S HA 0.049 4.522 4.470 0.003 0.000 0.219 592 S C 0.595 175.044 174.600 -0.252 0.000 0.960 592 S CA -0.013 57.868 58.200 -0.532 0.000 0.925 592 S CB -0.939 61.600 63.200 -1.101 0.000 0.775 592 S HN 0.429 nan 8.310 nan 0.000 0.525 593 L N 0.508 121.612 121.223 -0.198 0.000 3.533 593 L HA -0.193 4.149 4.340 0.003 0.000 0.477 593 L C 1.059 177.998 176.870 0.114 0.000 1.306 593 L CA 0.182 55.023 54.840 0.001 0.000 0.850 593 L CB -2.197 39.906 42.059 0.073 0.000 1.654 593 L HN 0.682 nan 8.230 nan 0.000 0.863 594 G N -1.356 107.452 108.800 0.014 0.000 2.137 594 G HA2 -0.248 3.714 3.960 0.003 0.000 0.237 594 G HA3 -0.248 3.714 3.960 0.003 0.000 0.237 594 G C 0.304 175.256 174.900 0.086 0.000 1.002 594 G CA 0.294 45.435 45.100 0.067 0.000 0.702 594 G HN 0.280 nan 8.290 nan 0.000 0.515 595 K N -0.128 120.285 120.400 0.022 0.000 2.154 595 K HA 0.573 4.895 4.320 0.003 0.000 0.264 595 K C 0.737 177.521 176.600 0.308 0.000 1.008 595 K CA -0.985 55.374 56.287 0.120 0.000 0.937 595 K CB 0.989 33.524 32.500 0.059 0.000 1.002 595 K HN 0.461 nan 8.250 nan 0.000 0.469 596 M N 2.865 122.654 119.600 0.315 0.000 2.233 596 M HA 0.216 4.698 4.480 0.003 0.000 0.350 596 M C -2.227 174.202 176.300 0.214 0.000 1.176 596 M CA -1.158 54.317 55.300 0.291 0.000 1.150 596 M CB 0.926 33.657 32.600 0.218 0.000 1.530 596 M HN 0.127 nan 8.290 nan 0.000 0.459 597 P HA 0.151 nan 4.420 nan 0.000 0.276 597 P C -1.520 175.461 177.300 -0.532 0.000 1.243 597 P CA 0.325 62.936 63.100 -0.815 0.000 0.768 597 P CB -0.040 30.979 31.700 -1.136 0.000 0.856 598 Y N 0.675 120.705 120.300 -0.450 0.000 3.389 598 Y HA -0.274 4.278 4.550 0.003 0.000 0.213 598 Y C 1.809 177.753 175.900 0.074 0.000 1.272 598 Y CA 0.485 58.399 58.100 -0.310 0.000 1.444 598 Y CB -2.204 35.765 38.460 -0.819 0.000 1.445 598 Y HN 0.483 nan 8.280 nan 0.000 0.583 599 E N 0.733 121.062 120.200 0.215 0.000 2.209 599 E HA -0.230 4.122 4.350 0.003 0.000 0.196 599 E C 1.691 178.410 176.600 0.198 0.000 0.993 599 E CA 1.436 57.955 56.400 0.198 0.000 0.819 599 E CB -0.053 29.751 29.700 0.174 0.000 0.745 599 E HN 0.520 nan 8.360 nan 0.000 0.477 600 R N -0.177 120.461 120.500 0.230 0.000 2.317 600 R HA 0.254 4.596 4.340 0.003 0.000 0.208 600 R C 0.100 176.401 176.300 0.001 0.000 0.914 600 R CA -0.121 56.022 56.100 0.072 0.000 1.060 600 R CB -0.240 30.041 30.300 -0.031 0.000 1.015 600 R HN 0.136 nan 8.270 nan 0.000 0.498 601 F N -0.542 119.405 119.950 -0.004 0.000 2.364 601 F HA 0.253 4.782 4.527 0.004 0.000 0.316 601 F C 1.331 177.116 175.800 -0.026 0.000 1.133 601 F CA -0.490 57.485 58.000 -0.042 0.000 1.051 601 F CB 0.790 39.723 39.000 -0.111 0.000 1.342 601 F HN -0.185 nan 8.300 nan 0.000 0.507 602 T N -2.795 111.869 114.554 0.184 0.000 2.916 602 T HA 0.292 4.644 4.350 0.003 0.000 0.292 602 T C 0.270 175.005 174.700 0.059 0.000 1.064 602 T CA -0.927 61.231 62.100 0.096 0.000 1.011 602 T CB 1.348 70.252 68.868 0.061 0.000 1.152 602 T HN 0.347 nan 8.240 nan 0.000 0.510 603 N N 0.977 119.702 118.700 0.042 0.000 2.258 603 N HA -0.138 4.604 4.740 0.003 0.000 0.187 603 N C 2.030 177.532 175.510 -0.014 0.000 1.012 603 N CA 1.775 54.831 53.050 0.010 0.000 0.870 603 N CB -0.434 38.084 38.487 0.051 0.000 0.977 603 N HN 0.783 nan 8.380 nan 0.000 0.434 604 S N -0.166 115.540 115.700 0.011 0.000 2.406 604 S HA 0.055 4.527 4.470 0.003 0.000 0.224 604 S C 1.674 176.279 174.600 0.008 0.000 1.030 604 S CA 0.427 58.631 58.200 0.006 0.000 0.958 604 S CB -0.203 63.008 63.200 0.019 0.000 0.811 604 S HN 0.286 nan 8.310 nan 0.000 0.489 605 E N 1.164 121.391 120.200 0.045 0.000 2.152 605 E HA -0.040 4.312 4.350 0.003 0.000 0.192 605 E C 1.904 178.567 176.600 0.106 0.000 0.983 605 E CA 1.361 57.829 56.400 0.113 0.000 0.818 605 E CB -0.360 29.437 29.700 0.162 0.000 0.758 605 E HN 0.543 nan 8.360 nan 0.000 0.467 606 T N 1.020 115.524 114.554 -0.083 0.000 2.746 606 T HA -0.171 4.181 4.350 0.003 0.000 0.267 606 T C 2.035 176.514 174.700 -0.370 0.000 1.039 606 T CA 1.261 63.048 62.100 -0.522 0.000 1.142 606 T CB -0.200 68.286 68.868 -0.636 0.000 0.866 606 T HN 0.242 nan 8.240 nan 0.000 0.444 607 A N 1.519 124.217 122.820 -0.203 0.000 1.930 607 A HA -0.106 4.216 4.320 0.003 0.000 0.217 607 A C 2.217 179.748 177.584 -0.090 0.000 1.175 607 A CA 1.419 53.364 52.037 -0.153 0.000 0.627 607 A CB -0.443 18.497 19.000 -0.100 0.000 0.815 607 A HN 0.559 nan 8.150 nan 0.000 0.443 608 E N -1.481 118.699 120.200 -0.033 0.000 2.072 608 E HA -0.201 4.151 4.350 0.003 0.000 0.191 608 E C 1.927 178.543 176.600 0.027 0.000 0.985 608 E CA 1.240 57.644 56.400 0.006 0.000 0.801 608 E CB -0.281 29.442 29.700 0.038 0.000 0.750 608 E HN 0.871 nan 8.360 nan 0.000 0.452 609 H N 0.854 119.887 119.070 -0.061 0.000 2.352 609 H HA -0.066 4.492 4.556 0.003 0.000 0.299 609 H C 1.944 177.212 175.328 -0.099 0.000 1.097 609 H CA 1.628 57.646 56.048 -0.050 0.000 1.311 609 H CB -0.031 29.645 29.762 -0.143 0.000 1.377 609 H HN 0.065 nan 8.280 nan 0.000 0.504 610 I N -0.004 120.517 120.570 -0.082 0.000 2.394 610 I HA -0.181 3.991 4.170 0.003 0.000 0.251 610 I C 2.462 178.545 176.117 -0.057 0.000 1.136 610 I CA 0.824 62.081 61.300 -0.073 0.000 1.425 610 I CB -0.322 37.636 38.000 -0.070 0.000 1.079 610 I HN 0.435 nan 8.210 nan 0.000 0.425 611 A N -0.100 122.683 122.820 -0.062 0.000 2.067 611 A HA -0.172 4.150 4.320 0.003 0.000 0.219 611 A C 2.073 179.632 177.584 -0.040 0.000 1.158 611 A CA 1.089 53.101 52.037 -0.043 0.000 0.661 611 A CB -0.251 18.728 19.000 -0.035 0.000 0.801 611 A HN 0.434 nan 8.150 nan 0.000 0.452 612 Q N -1.521 118.238 119.800 -0.068 0.000 2.403 612 Q HA 0.162 4.504 4.340 0.003 0.000 0.203 612 Q C 1.145 177.099 176.000 -0.078 0.000 0.932 612 Q CA 0.706 56.466 55.803 -0.072 0.000 0.945 612 Q CB 0.281 28.960 28.738 -0.098 0.000 1.045 612 Q HN 0.943 nan 8.270 nan 0.000 0.511 613 G N 0.779 109.534 108.800 -0.075 0.000 2.141 613 G HA2 -0.205 3.757 3.960 0.003 0.000 0.242 613 G HA3 -0.205 3.757 3.960 0.003 0.000 0.242 613 G C -0.167 174.694 174.900 -0.065 0.000 0.982 613 G CA -0.234 44.841 45.100 -0.042 0.000 0.662 613 G HN 0.154 nan 8.290 nan 0.000 0.527 614 L N 0.443 121.541 121.223 -0.208 0.000 2.334 614 L HA 0.781 5.123 4.340 0.003 0.000 0.277 614 L C 0.895 177.692 176.870 -0.122 0.000 1.075 614 L CA -0.575 54.102 54.840 -0.271 0.000 0.804 614 L CB 1.035 42.604 42.059 -0.816 0.000 1.174 614 L HN 0.170 nan 8.230 nan 0.000 0.438 615 R N 1.634 122.169 120.500 0.058 0.000 3.236 615 R HA 0.601 4.944 4.340 0.003 0.000 0.234 615 R C -0.868 175.374 176.300 -0.096 0.000 1.541 615 R CA -1.080 54.951 56.100 -0.114 0.000 1.038 615 R CB 0.296 30.464 30.300 -0.220 0.000 1.587 615 R HN 0.360 nan 8.270 nan 0.000 0.515 616 L N 2.805 123.645 121.223 -0.640 0.000 2.313 616 L HA 0.262 4.604 4.340 0.003 0.000 0.282 616 L C 0.098 176.973 176.870 0.009 0.000 1.092 616 L CA -0.614 53.782 54.840 -0.740 0.000 0.831 616 L CB 0.023 41.038 42.059 -1.739 0.000 1.159 616 L HN 0.477 nan 8.230 nan 0.000 0.442 617 Y N 2.167 122.554 120.300 0.145 0.000 2.709 617 Y HA 0.017 4.569 4.550 0.004 0.000 0.348 617 Y C 0.589 176.704 175.900 0.358 0.000 1.267 617 Y CA -0.718 57.548 58.100 0.277 0.000 1.486 617 Y CB 0.229 38.808 38.460 0.199 0.000 1.356 617 Y HN 0.514 nan 8.280 nan 0.000 0.639 618 R N 4.816 125.303 120.500 -0.022 0.000 2.370 618 R HA 0.198 4.540 4.340 0.003 0.000 0.309 618 R C -2.544 173.772 176.300 0.027 0.000 1.059 618 R CA -1.657 54.167 56.100 -0.461 0.000 0.981 618 R CB 0.106 29.842 30.300 -0.940 0.000 0.972 618 R HN 0.611 nan 8.270 nan 0.000 0.437 619 P HA 0.049 nan 4.420 nan 0.000 0.280 619 P C 0.282 177.592 177.300 0.016 0.000 1.244 619 P CA -0.225 62.868 63.100 -0.011 0.000 0.784 619 P CB 0.637 32.146 31.700 -0.318 0.000 0.913 620 H N 3.249 122.358 119.070 0.065 0.000 2.501 620 H HA -0.130 4.428 4.556 0.004 0.000 0.296 620 H C 0.721 176.073 175.328 0.040 0.000 1.115 620 H CA 1.286 57.359 56.048 0.042 0.000 1.242 620 H CB -0.869 28.917 29.762 0.041 0.000 1.363 620 H HN 0.373 nan 8.280 nan 0.000 0.537 621 L N 0.468 121.497 121.223 -0.323 0.000 2.653 621 L HA 0.442 4.784 4.340 0.003 0.000 0.231 621 L C 0.881 177.832 176.870 0.135 0.000 1.153 621 L CA 0.033 54.807 54.840 -0.110 0.000 0.933 621 L CB 0.197 42.128 42.059 -0.213 0.000 1.175 621 L HN 0.246 nan 8.230 nan 0.000 0.473 622 A N 0.088 122.916 122.820 0.013 0.000 2.330 622 A HA 0.630 4.952 4.320 0.003 0.000 0.327 622 A C 0.357 177.890 177.584 -0.085 0.000 1.155 622 A CA -0.430 51.519 52.037 -0.146 0.000 0.803 622 A CB 1.055 19.882 19.000 -0.289 0.000 1.208 622 A HN 0.208 nan 8.150 nan 0.000 0.477 623 S N 0.686 116.333 115.700 -0.089 0.000 2.645 623 S HA 0.214 4.686 4.470 0.003 0.000 0.266 623 S C 0.903 175.489 174.600 -0.023 0.000 1.258 623 S CA 0.266 58.442 58.200 -0.039 0.000 0.990 623 S CB 0.890 64.074 63.200 -0.026 0.000 0.967 623 S HN 0.830 nan 8.310 nan 0.000 0.556 624 E N 0.373 120.569 120.200 -0.006 0.000 2.204 624 E HA -0.188 4.165 4.350 0.003 0.000 0.195 624 E C 1.217 177.833 176.600 0.026 0.000 0.990 624 E CA 1.018 57.432 56.400 0.022 0.000 0.821 624 E CB -0.048 29.655 29.700 0.005 0.000 0.750 624 E HN 0.546 nan 8.360 nan 0.000 0.477 625 K N -0.085 120.310 120.400 -0.008 0.000 2.031 625 K HA -0.029 4.293 4.320 0.003 0.000 0.205 625 K C 1.978 178.543 176.600 -0.057 0.000 1.049 625 K CA 0.801 57.073 56.287 -0.026 0.000 0.939 625 K CB -0.438 32.048 32.500 -0.023 0.000 0.717 625 K HN -0.021 nan 8.250 nan 0.000 0.438 626 V N 0.197 120.055 119.914 -0.094 0.000 2.427 626 V HA -0.224 3.898 4.120 0.003 0.000 0.248 626 V C 1.882 177.866 176.094 -0.183 0.000 1.051 626 V CA 1.495 63.676 62.300 -0.198 0.000 1.048 626 V CB -0.482 31.101 31.823 -0.400 0.000 0.666 626 V HN 0.260 nan 8.190 nan 0.000 0.456 627 Y N 1.223 121.392 120.300 -0.218 0.000 2.373 627 Y HA -0.174 4.378 4.550 0.004 0.000 0.293 627 Y C 2.578 178.404 175.900 -0.122 0.000 1.129 627 Y CA 1.824 59.829 58.100 -0.157 0.000 1.226 627 Y CB -0.409 37.998 38.460 -0.088 0.000 1.000 627 Y HN 0.221 nan 8.280 nan 0.000 0.549 628 T N 1.663 116.150 114.554 -0.111 0.000 2.788 628 T HA -0.158 4.194 4.350 0.003 0.000 0.268 628 T C 1.979 176.561 174.700 -0.197 0.000 1.044 628 T CA 1.869 63.882 62.100 -0.146 0.000 1.139 628 T CB -0.474 68.352 68.868 -0.070 0.000 0.867 628 T HN 0.577 nan 8.240 nan 0.000 0.454 629 I N 0.620 121.075 120.570 -0.193 0.000 2.286 629 I HA -0.097 4.075 4.170 0.003 0.000 0.245 629 I C 2.563 178.492 176.117 -0.314 0.000 1.104 629 I CA 1.465 62.654 61.300 -0.185 0.000 1.397 629 I CB -0.834 37.109 38.000 -0.095 0.000 1.072 629 I HN 0.241 nan 8.210 nan 0.000 0.417 630 M N 0.236 119.569 119.600 -0.445 0.000 2.200 630 M HA -0.140 4.342 4.480 0.003 0.000 0.265 630 M C 2.523 178.030 176.300 -1.321 0.000 1.066 630 M CA 1.723 56.596 55.300 -0.710 0.000 1.127 630 M CB -1.176 31.086 32.600 -0.564 0.000 1.379 630 M HN 0.205 nan 8.290 nan 0.000 0.420 631 Y N 2.670 122.204 120.300 -1.278 0.000 2.274 631 Y HA -0.222 4.331 4.550 0.004 0.000 0.290 631 Y C 2.809 178.214 175.900 -0.826 0.000 1.145 631 Y CA 2.091 59.435 58.100 -1.260 0.000 1.203 631 Y CB -0.280 37.631 38.460 -0.915 0.000 0.984 631 Y HN 0.599 nan 8.280 nan 0.000 0.533 632 S N -1.700 113.716 115.700 -0.473 0.000 2.399 632 S HA -0.240 4.232 4.470 0.003 0.000 0.231 632 S C 1.998 176.372 174.600 -0.376 0.000 1.022 632 S CA 1.275 59.309 58.200 -0.276 0.000 0.983 632 S CB -1.470 61.630 63.200 -0.165 0.000 0.803 632 S HN 0.538 nan 8.310 nan 0.000 0.480 633 C N 0.412 119.332 119.300 -0.633 0.000 2.419 633 C HA 0.058 4.520 4.460 0.003 0.000 0.283 633 C C 1.272 175.991 174.990 -0.450 0.000 1.373 633 C CA -0.252 58.457 59.018 -0.516 0.000 1.781 633 C CB -1.581 25.820 27.740 -0.565 0.000 1.886 633 C HN 0.757 nan 8.230 nan 0.000 0.520 634 W N 0.164 121.038 121.300 -0.711 0.000 3.086 634 W HA 0.246 4.908 4.660 0.003 0.000 0.436 634 W C 1.577 177.772 176.519 -0.540 0.000 0.939 634 W CA -0.841 55.767 57.345 -1.228 0.000 2.108 634 W CB -1.805 26.659 29.460 -1.660 0.000 1.093 634 W HN 0.538 nan 8.180 nan 0.000 0.783 635 H N 1.134 120.165 119.070 -0.064 0.000 2.489 635 H HA -0.159 4.399 4.556 0.004 0.000 0.295 635 H C 1.591 177.011 175.328 0.153 0.000 1.082 635 H CA 2.370 58.437 56.048 0.031 0.000 1.295 635 H CB 0.533 30.302 29.762 0.012 0.000 1.380 635 H HN 0.340 nan 8.280 nan 0.000 0.548 636 E N -0.575 119.883 120.200 0.429 0.000 3.968 636 E HA -0.199 4.153 4.350 0.003 0.000 0.170 636 E C -0.427 176.328 176.600 0.258 0.000 1.077 636 E CA 0.825 57.413 56.400 0.314 0.000 2.595 636 E CB -1.278 28.527 29.700 0.174 0.000 1.641 636 E HN 0.265 nan 8.360 nan 0.000 0.542 637 K N 1.884 122.485 120.400 0.336 0.000 2.336 637 K HA 0.333 4.655 4.320 0.003 0.000 0.290 637 K C 0.941 177.619 176.600 0.129 0.000 1.067 637 K CA 0.569 56.972 56.287 0.194 0.000 0.962 637 K CB 0.958 33.552 32.500 0.157 0.000 1.008 637 K HN 0.420 nan 8.250 nan 0.000 0.467 638 A N 3.933 126.808 122.820 0.092 0.000 1.915 638 A HA -0.269 4.053 4.320 0.003 0.000 0.220 638 A C 1.583 179.173 177.584 0.010 0.000 1.198 638 A CA 2.360 54.434 52.037 0.062 0.000 0.647 638 A CB -0.442 18.579 19.000 0.036 0.000 0.825 638 A HN 0.815 nan 8.150 nan 0.000 0.456 639 D N -0.943 119.447 120.400 -0.016 0.000 2.392 639 D HA -0.043 4.599 4.640 0.003 0.000 0.228 639 D C 1.200 177.437 176.300 -0.106 0.000 1.003 639 D CA 1.236 55.206 54.000 -0.050 0.000 0.917 639 D CB -0.264 40.514 40.800 -0.037 0.000 0.890 639 D HN 0.558 nan 8.370 nan 0.000 0.532 640 E N -0.639 119.456 120.200 -0.174 0.000 2.481 640 E HA 0.151 4.503 4.350 0.003 0.000 0.198 640 E C -0.106 176.348 176.600 -0.243 0.000 1.027 640 E CA -0.227 55.965 56.400 -0.347 0.000 0.900 640 E CB 0.357 29.521 29.700 -0.894 0.000 0.993 640 E HN 0.140 nan 8.360 nan 0.000 0.482 641 R N 1.237 121.672 120.500 -0.108 0.000 2.265 641 R HA 0.326 4.668 4.340 0.003 0.000 0.319 641 R C -2.440 173.791 176.300 -0.116 0.000 1.006 641 R CA -1.976 54.085 56.100 -0.066 0.000 0.880 641 R CB 0.738 31.043 30.300 0.009 0.000 1.077 641 R HN -0.030 nan 8.270 nan 0.000 0.454 642 P HA -0.069 nan 4.420 nan 0.000 0.270 642 P C 0.050 177.217 177.300 -0.221 0.000 1.227 642 P CA 0.123 63.132 63.100 -0.151 0.000 0.788 642 P CB 0.475 32.093 31.700 -0.137 0.000 0.926 643 T N -2.063 112.378 114.554 -0.187 0.000 2.847 643 T HA 0.266 4.618 4.350 0.003 0.000 0.279 643 T C 0.792 175.339 174.700 -0.255 0.000 0.984 643 T CA -0.193 61.775 62.100 -0.220 0.000 0.988 643 T CB 0.081 68.888 68.868 -0.103 0.000 1.040 643 T HN 0.051 nan 8.240 nan 0.000 0.528 644 F N 0.976 120.845 119.950 -0.135 0.000 2.293 644 F HA 0.133 4.662 4.527 0.003 0.000 0.300 644 F C 2.887 178.593 175.800 -0.157 0.000 1.086 644 F CA 1.405 59.281 58.000 -0.207 0.000 1.375 644 F CB -1.126 37.723 39.000 -0.251 0.000 1.045 644 F HN 0.790 nan 8.300 nan 0.000 0.516 645 K N 0.630 121.065 120.400 0.059 0.000 2.097 645 K HA -0.045 4.277 4.320 0.003 0.000 0.205 645 K C 1.923 178.525 176.600 0.002 0.000 1.050 645 K CA 1.698 57.998 56.287 0.023 0.000 0.938 645 K CB -1.268 31.239 32.500 0.011 0.000 0.718 645 K HN 0.345 nan 8.250 nan 0.000 0.442 646 I N 0.305 120.862 120.570 -0.021 0.000 2.286 646 I HA -0.171 4.001 4.170 0.003 0.000 0.245 646 I C 2.528 178.634 176.117 -0.019 0.000 1.104 646 I CA 0.940 62.223 61.300 -0.028 0.000 1.397 646 I CB -0.172 37.798 38.000 -0.050 0.000 1.072 646 I HN 0.206 nan 8.210 nan 0.000 0.417 647 L N 0.118 121.326 121.223 -0.026 0.000 2.042 647 L HA -0.248 4.094 4.340 0.003 0.000 0.210 647 L C 2.589 179.487 176.870 0.046 0.000 1.076 647 L CA 1.139 55.986 54.840 0.013 0.000 0.749 647 L CB -0.477 41.593 42.059 0.019 0.000 0.893 647 L HN 0.277 nan 8.230 nan 0.000 0.432 648 L N -0.384 120.859 121.223 0.033 0.000 2.093 648 L HA -0.186 4.156 4.340 0.003 0.000 0.208 648 L C 2.781 179.670 176.870 0.031 0.000 1.085 648 L CA 2.075 56.936 54.840 0.035 0.000 0.755 648 L CB -0.477 41.591 42.059 0.015 0.000 0.904 648 L HN 0.362 nan 8.230 nan 0.000 0.435 649 S N -1.039 114.672 115.700 0.018 0.000 2.402 649 S HA -0.142 4.330 4.470 0.003 0.000 0.229 649 S C 1.862 176.470 174.600 0.013 0.000 1.021 649 S CA 1.011 59.219 58.200 0.013 0.000 0.974 649 S CB -0.693 62.510 63.200 0.005 0.000 0.800 649 S HN 0.545 nan 8.310 nan 0.000 0.484 650 N N 2.225 120.932 118.700 0.012 0.000 2.062 650 N HA 0.077 4.819 4.740 0.003 0.000 0.191 650 N C 1.825 177.347 175.510 0.020 0.000 1.042 650 N CA 1.690 54.744 53.050 0.008 0.000 0.845 650 N CB -0.708 37.779 38.487 -0.001 0.000 1.024 650 N HN 0.449 nan 8.380 nan 0.000 0.424 651 I N 1.299 121.894 120.570 0.040 0.000 2.145 651 I HA -0.296 3.876 4.170 0.003 0.000 0.244 651 I C 2.113 178.257 176.117 0.044 0.000 1.075 651 I CA 1.078 62.412 61.300 0.056 0.000 1.332 651 I CB -0.326 37.731 38.000 0.094 0.000 1.033 651 I HN 0.109 nan 8.210 nan 0.000 0.410 652 L N -0.214 121.032 121.223 0.038 0.000 2.083 652 L HA -0.178 4.164 4.340 0.003 0.000 0.209 652 L C 1.278 178.162 176.870 0.024 0.000 1.083 652 L CA 0.809 55.668 54.840 0.031 0.000 0.752 652 L CB -0.508 41.567 42.059 0.026 0.000 0.899 652 L HN 0.274 nan 8.230 nan 0.000 0.433 653 D N 0.950 121.361 120.400 0.018 0.000 2.357 653 D HA 0.209 4.851 4.640 0.003 0.000 0.265 653 D C -0.513 175.795 176.300 0.013 0.000 1.334 653 D CA 0.431 54.439 54.000 0.013 0.000 0.984 653 D CB 0.552 41.356 40.800 0.007 0.000 1.077 653 D HN -0.103 nan 8.370 nan 0.000 0.514 654 V N 0.000 119.923 119.914 0.015 0.000 2.409 654 V HA 0.000 4.122 4.120 0.003 0.000 0.244 654 V CA 0.000 62.309 62.300 0.016 0.000 1.235 654 V CB 0.000 31.835 31.823 0.021 0.000 1.184 654 V HN 0.000 nan 8.190 nan 0.000 0.556