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 1p7h_1_O DATA FIRST_RESID 393 DATA SEQUENCE SSVPLEWPLS SQSGSYELRI EVQPKPHHRA HYETEGSRGA VKAPTGGHPV DATA SEQUENCE VQLHGYMENK PLGLQIFIGT ADERILKPHA FYQVHRITGK TVTTTSYEKI DATA SEQUENCE VGNTKVLEIP LEPKNNMRAT IDCAGILKLR NADIELRKGE TDIGRKNTRV DATA SEQUENCE RLVFRVHIPE SSGRIVSLQT ASNPIECSQR SAHELPMVER QDTDSCLVYG DATA SEQUENCE GQQMILTGQN FTSESKVVFT EKTTDGQQIW EMEATVDKDK SQPNMLFVEI DATA SEQUENCE PEYRNKHIRT PVKVNFYVIN GKRKRSQPQH FTYHPV 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 393 S HA 0.000 nan 4.470 nan 0.000 0.327 393 S C 0.000 174.474 174.600 -0.210 0.000 1.055 393 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 393 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 394 S N 1.932 117.490 115.700 -0.237 0.000 2.437 394 S HA 0.776 5.242 4.470 -0.008 0.000 0.305 394 S C 0.014 174.376 174.600 -0.398 0.000 1.109 394 S CA -0.617 57.398 58.200 -0.309 0.000 1.099 394 S CB 1.430 64.495 63.200 -0.225 0.000 1.004 394 S HN 0.446 nan 8.310 nan 0.000 0.475 395 V N 3.968 123.593 119.914 -0.483 0.000 2.715 395 V HA 0.294 4.410 4.120 -0.008 0.000 0.299 395 V C -1.951 173.789 176.094 -0.590 0.000 1.054 395 V CA -1.381 60.520 62.300 -0.666 0.000 1.077 395 V CB -0.161 31.419 31.823 -0.405 0.000 0.972 395 V HN 0.738 nan 8.190 nan 0.000 0.484 396 P HA 0.306 nan 4.420 nan 0.000 0.274 396 P C 0.753 177.876 177.300 -0.295 0.000 1.231 396 P CA -0.423 62.359 63.100 -0.531 0.000 0.790 396 P CB 0.603 31.972 31.700 -0.552 0.000 0.951 397 L N 0.827 121.920 121.223 -0.217 0.000 2.291 397 L HA -0.085 4.251 4.340 -0.008 0.000 0.214 397 L C 0.801 177.677 176.870 0.011 0.000 1.120 397 L CA 1.358 56.072 54.840 -0.208 0.000 0.799 397 L CB -0.559 41.183 42.059 -0.529 0.000 0.925 397 L HN 0.397 nan 8.230 nan 0.000 0.446 398 E N -1.119 119.124 120.200 0.072 0.000 2.311 398 E HA 0.022 4.368 4.350 -0.008 0.000 0.198 398 E C -0.573 176.229 176.600 0.336 0.000 1.115 398 E CA -0.165 56.338 56.400 0.173 0.000 1.140 398 E CB -0.137 29.639 29.700 0.126 0.000 1.204 398 E HN 0.163 nan 8.360 nan 0.000 0.446 399 W N 1.781 123.104 121.300 0.038 0.000 2.375 399 W HA 0.328 4.984 4.660 -0.008 0.000 0.336 399 W C -1.842 174.710 176.519 0.055 0.000 1.160 399 W CA -2.540 54.830 57.345 0.042 0.000 1.266 399 W CB 0.638 30.124 29.460 0.044 0.000 1.195 399 W HN -0.108 nan 8.180 nan 0.000 0.599 400 P HA 0.162 nan 4.420 nan 0.000 0.219 400 P C -0.404 176.961 177.300 0.108 0.000 1.832 400 P CA 0.269 63.420 63.100 0.085 0.000 1.014 400 P CB -0.161 31.530 31.700 -0.015 0.000 1.939 401 L N 0.694 122.017 121.223 0.168 0.000 2.490 401 L HA 0.450 4.785 4.340 -0.008 0.000 0.245 401 L C 1.266 178.198 176.870 0.103 0.000 1.185 401 L CA -0.288 54.644 54.840 0.152 0.000 0.813 401 L CB 0.442 42.610 42.059 0.181 0.000 1.233 401 L HN 0.254 nan 8.230 nan 0.000 0.489 402 S N -2.184 113.571 115.700 0.091 0.000 2.667 402 S HA 0.313 4.778 4.470 -0.008 0.000 0.292 402 S C 0.332 174.973 174.600 0.070 0.000 1.126 402 S CA -0.062 58.181 58.200 0.071 0.000 0.881 402 S CB 1.600 64.838 63.200 0.062 0.000 1.132 402 S HN 0.610 nan 8.310 nan 0.000 0.492 403 S N -0.435 115.301 115.700 0.060 0.000 2.496 403 S HA 0.108 4.574 4.470 -0.008 0.000 0.224 403 S C 0.506 175.148 174.600 0.070 0.000 0.996 403 S CA 0.105 58.340 58.200 0.058 0.000 0.927 403 S CB -0.455 62.773 63.200 0.047 0.000 0.774 403 S HN 0.841 nan 8.310 nan 0.000 0.524 404 Q N -0.261 119.583 119.800 0.072 0.000 2.375 404 Q HA 0.618 4.954 4.340 -0.008 0.000 0.271 404 Q C -0.070 175.993 176.000 0.105 0.000 1.074 404 Q CA -0.479 55.378 55.803 0.089 0.000 0.808 404 Q CB 2.123 30.897 28.738 0.060 0.000 1.327 404 Q HN 0.160 nan 8.270 nan 0.000 0.441 405 S N 1.357 117.148 115.700 0.151 0.000 3.049 405 S HA 0.552 5.017 4.470 -0.008 0.000 0.182 405 S C 0.528 175.197 174.600 0.114 0.000 0.725 405 S CA 0.717 59.014 58.200 0.160 0.000 0.811 405 S CB 0.376 63.736 63.200 0.266 0.000 0.801 405 S HN 0.785 nan 8.310 nan 0.000 0.627 406 G N 0.537 109.401 108.800 0.106 0.000 2.474 406 G HA2 0.173 4.128 3.960 -0.008 0.000 0.182 406 G HA3 0.173 4.128 3.960 -0.008 0.000 0.182 406 G C 0.981 175.853 174.900 -0.047 0.000 1.702 406 G CA 0.814 45.919 45.100 0.008 0.000 0.708 406 G HN 0.727 nan 8.290 nan 0.000 0.753 407 S N -0.288 115.294 115.700 -0.197 0.000 2.593 407 S HA 0.329 4.794 4.470 -0.008 0.000 0.217 407 S C -0.075 174.439 174.600 -0.144 0.000 0.966 407 S CA -0.386 57.683 58.200 -0.219 0.000 0.914 407 S CB -0.465 62.528 63.200 -0.345 0.000 0.776 407 S HN 0.326 nan 8.310 nan 0.000 0.523 408 Y N 1.441 121.782 120.300 0.069 0.000 2.331 408 Y HA 0.621 5.166 4.550 -0.008 0.000 0.338 408 Y C 0.291 176.236 175.900 0.075 0.000 0.992 408 Y CA -0.912 57.240 58.100 0.088 0.000 1.121 408 Y CB 1.115 39.630 38.460 0.090 0.000 1.184 408 Y HN 0.212 nan 8.280 nan 0.000 0.469 409 E N 3.582 123.942 120.200 0.267 0.000 2.274 409 E HA 0.338 4.683 4.350 -0.008 0.000 0.269 409 E C -2.067 174.642 176.600 0.182 0.000 0.891 409 E CA -1.008 55.494 56.400 0.169 0.000 0.784 409 E CB 1.592 31.342 29.700 0.085 0.000 1.225 409 E HN 0.549 nan 8.360 nan 0.000 0.412 410 L N 4.682 125.970 121.223 0.110 0.000 2.264 410 L HA 0.521 4.857 4.340 -0.008 0.000 0.289 410 L C -0.824 176.082 176.870 0.061 0.000 1.044 410 L CA 0.011 54.892 54.840 0.069 0.000 0.807 410 L CB 0.894 42.971 42.059 0.030 0.000 1.192 410 L HN 0.560 nan 8.230 nan 0.000 0.425 411 R N 4.717 125.254 120.500 0.062 0.000 2.686 411 R HA 0.558 4.894 4.340 -0.008 0.000 0.283 411 R C -1.233 175.038 176.300 -0.048 0.000 0.978 411 R CA -0.811 55.308 56.100 0.033 0.000 0.897 411 R CB 1.289 31.640 30.300 0.085 0.000 1.192 411 R HN 0.546 nan 8.270 nan 0.000 0.457 412 I N 4.748 125.280 120.570 -0.064 0.000 2.278 412 I HA 0.071 4.237 4.170 -0.008 0.000 0.296 412 I C 0.954 177.032 176.117 -0.064 0.000 1.121 412 I CA 0.203 61.432 61.300 -0.117 0.000 1.267 412 I CB 0.871 38.832 38.000 -0.065 0.000 1.447 412 I HN 0.724 nan 8.210 nan 0.000 0.509 413 E N 4.374 124.532 120.200 -0.070 0.000 2.152 413 E HA -0.000 4.345 4.350 -0.008 0.000 0.192 413 E C 0.170 176.753 176.600 -0.029 0.000 0.983 413 E CA 0.891 57.275 56.400 -0.027 0.000 0.818 413 E CB 0.472 30.161 29.700 -0.020 0.000 0.758 413 E HN 0.347 nan 8.360 nan 0.000 0.467 414 V N 2.939 122.825 119.914 -0.046 0.000 2.462 414 V HA 0.123 4.238 4.120 -0.008 0.000 0.288 414 V C -0.132 175.950 176.094 -0.019 0.000 1.020 414 V CA -0.742 61.543 62.300 -0.024 0.000 0.857 414 V CB 1.799 33.613 31.823 -0.015 0.000 1.013 414 V HN -0.014 nan 8.190 nan 0.000 0.431 415 Q N 5.870 125.666 119.800 -0.007 0.000 2.421 415 Q HA 0.332 4.668 4.340 -0.008 0.000 0.255 415 Q C -2.202 173.808 176.000 0.017 0.000 1.013 415 Q CA -1.261 54.546 55.803 0.007 0.000 0.895 415 Q CB 1.227 29.968 28.738 0.004 0.000 1.271 415 Q HN 0.429 nan 8.270 nan 0.000 0.460 416 P HA 0.177 nan 4.420 nan 0.000 0.278 416 P C -0.721 176.590 177.300 0.018 0.000 1.266 416 P CA -0.472 62.643 63.100 0.026 0.000 0.807 416 P CB 1.063 32.776 31.700 0.022 0.000 1.094 417 K N 1.210 121.629 120.400 0.033 0.000 2.397 417 K HA 0.054 4.369 4.320 -0.008 0.000 0.265 417 K C -1.347 175.265 176.600 0.019 0.000 0.982 417 K CA -0.945 55.368 56.287 0.044 0.000 0.931 417 K CB -0.259 32.291 32.500 0.083 0.000 0.943 417 K HN 0.400 nan 8.250 nan 0.000 0.501 418 P HA -0.066 nan 4.420 nan 0.000 0.245 418 P C -0.561 176.554 177.300 -0.308 0.000 1.212 418 P CA 1.049 64.068 63.100 -0.135 0.000 0.774 418 P CB 0.385 32.002 31.700 -0.138 0.000 0.999 419 H N -0.561 118.526 119.070 0.027 0.000 2.771 419 H HA 0.406 4.957 4.556 -0.008 0.000 0.361 419 H C -0.779 174.603 175.328 0.091 0.000 1.108 419 H CA -0.276 55.792 56.048 0.033 0.000 1.201 419 H CB 2.088 31.858 29.762 0.012 0.000 1.681 419 H HN 0.079 nan 8.280 nan 0.000 0.534 420 H N 2.269 121.391 119.070 0.087 0.000 3.188 420 H HA 0.097 4.649 4.556 -0.008 0.000 0.325 420 H C -0.970 174.371 175.328 0.021 0.000 1.033 420 H CA -0.481 55.590 56.048 0.038 0.000 1.443 420 H CB 1.610 31.373 29.762 0.002 0.000 1.968 420 H HN 0.658 nan 8.280 nan 0.000 0.449 421 R N 3.645 123.957 120.500 -0.312 0.000 2.351 421 R HA 0.454 4.790 4.340 -0.008 0.000 0.318 421 R C -0.460 175.723 176.300 -0.196 0.000 1.055 421 R CA -0.048 55.949 56.100 -0.172 0.000 0.968 421 R CB 0.137 30.359 30.300 -0.131 0.000 0.974 421 R HN 0.556 nan 8.270 nan 0.000 0.439 422 A N 3.863 126.671 122.820 -0.019 0.000 2.351 422 A HA 0.215 4.530 4.320 -0.008 0.000 0.257 422 A C -0.633 176.905 177.584 -0.078 0.000 1.087 422 A CA -0.491 51.525 52.037 -0.036 0.000 0.798 422 A CB 0.231 19.246 19.000 0.026 0.000 1.033 422 A HN 0.946 nan 8.150 nan 0.000 0.488 423 H N -1.002 118.039 119.070 -0.049 0.000 2.502 423 H HA 0.662 5.213 4.556 -0.008 0.000 0.338 423 H C -1.289 173.993 175.328 -0.077 0.000 1.155 423 H CA -0.830 55.196 56.048 -0.036 0.000 1.237 423 H CB 0.173 29.898 29.762 -0.062 0.000 1.534 423 H HN 0.513 nan 8.280 nan 0.000 0.523 424 Y N 0.519 120.926 120.300 0.178 0.000 2.334 424 Y HA 0.131 4.676 4.550 -0.008 0.000 0.325 424 Y C 1.622 177.614 175.900 0.154 0.000 1.308 424 Y CA -0.343 57.827 58.100 0.116 0.000 1.389 424 Y CB 0.934 39.424 38.460 0.050 0.000 1.328 424 Y HN 0.797 nan 8.280 nan 0.000 0.532 425 E N -0.574 119.793 120.200 0.278 0.000 2.333 425 E HA -0.143 4.202 4.350 -0.008 0.000 0.198 425 E C 1.556 178.234 176.600 0.130 0.000 1.007 425 E CA 1.560 58.069 56.400 0.181 0.000 0.845 425 E CB -0.043 29.740 29.700 0.139 0.000 0.766 425 E HN 0.772 nan 8.360 nan 0.000 0.507 426 T N -1.533 113.108 114.554 0.146 0.000 3.043 426 T HA 0.007 4.353 4.350 -0.008 0.000 0.263 426 T C 0.630 175.360 174.700 0.050 0.000 1.094 426 T CA 0.125 62.268 62.100 0.072 0.000 1.127 426 T CB -0.009 68.877 68.868 0.031 0.000 0.905 426 T HN 0.036 nan 8.240 nan 0.000 0.490 427 E N 1.036 121.283 120.200 0.078 0.000 2.232 427 E HA 0.568 4.913 4.350 -0.008 0.000 0.265 427 E C 0.247 176.813 176.600 -0.057 0.000 1.001 427 E CA -1.242 55.175 56.400 0.028 0.000 0.870 427 E CB 0.973 30.717 29.700 0.074 0.000 1.175 427 E HN 0.305 nan 8.360 nan 0.000 0.407 428 G N 0.431 109.180 108.800 -0.084 0.000 2.606 428 G HA2 0.115 4.070 3.960 -0.008 0.000 0.252 428 G HA3 0.115 4.070 3.960 -0.008 0.000 0.252 428 G C 0.052 174.759 174.900 -0.322 0.000 1.206 428 G CA -0.513 44.497 45.100 -0.150 0.000 0.861 428 G HN 0.348 nan 8.290 nan 0.000 0.561 429 S N -0.463 114.955 115.700 -0.469 0.000 2.593 429 S HA -0.024 4.441 4.470 -0.008 0.000 0.300 429 S C 1.309 175.752 174.600 -0.262 0.000 1.267 429 S CA 0.028 57.770 58.200 -0.763 0.000 1.065 429 S CB 0.258 63.221 63.200 -0.394 0.000 0.807 429 S HN 0.559 nan 8.310 nan 0.000 0.499 430 R N 2.986 123.499 120.500 0.022 0.000 2.356 430 R HA 0.287 4.623 4.340 -0.008 0.000 0.234 430 R C 1.146 177.532 176.300 0.143 0.000 0.929 430 R CA 0.455 56.620 56.100 0.109 0.000 1.084 430 R CB -0.259 30.110 30.300 0.116 0.000 1.105 430 R HN 0.988 nan 8.270 nan 0.000 0.515 431 G N 0.077 108.982 108.800 0.175 0.000 2.661 431 G HA2 -0.106 3.849 3.960 -0.008 0.000 0.685 431 G HA3 -0.106 3.849 3.960 -0.008 0.000 0.685 431 G C -0.763 174.310 174.900 0.287 0.000 1.298 431 G CA -0.626 44.595 45.100 0.202 0.000 0.855 431 G HN 0.294 nan 8.290 nan 0.000 0.560 432 A N -0.426 122.528 122.820 0.223 0.000 2.340 432 A HA 0.731 5.047 4.320 -0.008 0.000 0.268 432 A C 0.941 178.615 177.584 0.150 0.000 1.100 432 A CA 0.276 52.407 52.037 0.156 0.000 0.803 432 A CB 0.826 19.889 19.000 0.105 0.000 1.043 432 A HN 1.985 nan 8.150 nan 0.000 0.488 433 V N 2.333 122.190 119.914 -0.095 0.000 2.763 433 V HA 0.094 4.209 4.120 -0.008 0.000 0.306 433 V C 0.630 176.785 176.094 0.101 0.000 1.059 433 V CA 0.652 62.832 62.300 -0.200 0.000 1.138 433 V CB 0.407 32.069 31.823 -0.268 0.000 0.940 433 V HN 0.944 nan 8.190 nan 0.000 0.489 434 K N 1.955 122.423 120.400 0.113 0.000 2.378 434 K HA 0.833 5.148 4.320 -0.008 0.000 0.244 434 K C -0.580 176.039 176.600 0.031 0.000 1.039 434 K CA -0.743 55.584 56.287 0.068 0.000 0.863 434 K CB 2.113 34.617 32.500 0.007 0.000 1.326 434 K HN 0.735 nan 8.250 nan 0.000 0.460 435 A N 0.998 123.806 122.820 -0.020 0.000 2.295 435 A HA 0.414 4.730 4.320 -0.008 0.000 0.318 435 A C -2.150 175.426 177.584 -0.013 0.000 1.134 435 A CA -1.646 50.387 52.037 -0.008 0.000 0.827 435 A CB 0.352 19.343 19.000 -0.014 0.000 1.136 435 A HN 0.420 nan 8.150 nan 0.000 0.493 436 P HA -0.150 nan 4.420 nan 0.000 0.225 436 P C 1.151 178.447 177.300 -0.007 0.000 1.141 436 P CA 2.083 65.187 63.100 0.006 0.000 0.774 436 P CB 0.055 31.762 31.700 0.012 0.000 0.760 437 T N -6.957 107.583 114.554 -0.023 0.000 3.069 437 T HA 0.411 4.756 4.350 -0.008 0.000 0.252 437 T C 1.506 176.177 174.700 -0.048 0.000 1.053 437 T CA 0.496 62.579 62.100 -0.029 0.000 0.964 437 T CB -0.093 68.759 68.868 -0.026 0.000 1.005 437 T HN 0.192 nan 8.240 nan 0.000 0.532 438 G N 0.222 108.979 108.800 -0.072 0.000 2.232 438 G HA2 -0.047 3.909 3.960 -0.008 0.000 0.226 438 G HA3 -0.047 3.909 3.960 -0.008 0.000 0.226 438 G C 0.574 175.348 174.900 -0.211 0.000 0.996 438 G CA -0.122 44.917 45.100 -0.102 0.000 0.626 438 G HN 0.980 nan 8.290 nan 0.000 0.509 439 G N -0.767 107.911 108.800 -0.204 0.000 2.509 439 G HA2 0.607 4.562 3.960 -0.008 0.000 0.269 439 G HA3 0.607 4.562 3.960 -0.008 0.000 0.269 439 G C -0.305 174.325 174.900 -0.450 0.000 1.416 439 G CA -0.290 44.634 45.100 -0.294 0.000 1.052 439 G HN 0.457 nan 8.290 nan 0.000 0.542 440 H N -0.867 118.210 119.070 0.012 0.000 2.771 440 H HA 0.377 4.929 4.556 -0.008 0.000 0.367 440 H C -2.229 173.099 175.328 0.001 0.000 1.172 440 H CA -1.440 54.616 56.048 0.013 0.000 1.186 440 H CB 1.540 31.311 29.762 0.015 0.000 1.790 440 H HN 0.165 nan 8.280 nan 0.000 0.556 441 P HA 0.051 nan 4.420 nan 0.000 0.270 441 P C -0.664 176.638 177.300 0.003 0.000 1.223 441 P CA -0.132 63.001 63.100 0.054 0.000 0.785 441 P CB 0.698 32.449 31.700 0.083 0.000 0.923 442 V N 2.023 121.893 119.914 -0.074 0.000 2.686 442 V HA 0.383 4.498 4.120 -0.008 0.000 0.306 442 V C -0.272 175.684 176.094 -0.230 0.000 1.065 442 V CA -0.577 61.652 62.300 -0.119 0.000 0.894 442 V CB 2.402 34.187 31.823 -0.064 0.000 1.004 442 V HN 0.193 nan 8.190 nan 0.000 0.424 443 V N 4.064 123.795 119.914 -0.306 0.000 2.680 443 V HA 0.646 4.761 4.120 -0.008 0.000 0.309 443 V C -0.535 175.417 176.094 -0.236 0.000 1.052 443 V CA -0.460 61.610 62.300 -0.384 0.000 0.908 443 V CB 1.917 33.291 31.823 -0.750 0.000 1.001 443 V HN 0.952 nan 8.190 nan 0.000 0.431 444 Q N 2.502 122.194 119.800 -0.180 0.000 2.345 444 Q HA 0.643 4.978 4.340 -0.008 0.000 0.275 444 Q C -2.077 173.837 176.000 -0.143 0.000 1.063 444 Q CA -0.787 54.900 55.803 -0.192 0.000 0.819 444 Q CB 2.613 31.193 28.738 -0.263 0.000 1.356 444 Q HN 0.644 nan 8.270 nan 0.000 0.418 445 L N 2.849 123.966 121.223 -0.176 0.000 2.295 445 L HA 0.415 4.751 4.340 -0.008 0.000 0.285 445 L C -0.516 176.293 176.870 -0.102 0.000 1.035 445 L CA 0.428 55.231 54.840 -0.061 0.000 0.806 445 L CB 1.127 43.123 42.059 -0.104 0.000 1.214 445 L HN 0.852 nan 8.230 nan 0.000 0.426 446 H N 2.585 121.707 119.070 0.088 0.000 2.334 446 H HA 0.310 4.861 4.556 -0.008 0.000 0.315 446 H C 1.104 176.526 175.328 0.156 0.000 1.056 446 H CA 1.069 57.177 56.048 0.101 0.000 1.418 446 H CB -0.026 29.775 29.762 0.065 0.000 1.464 446 H HN 0.714 nan 8.280 nan 0.000 0.587 447 G N -0.291 108.701 108.800 0.320 0.000 3.455 447 G HA2 0.048 4.003 3.960 -0.008 0.000 0.250 447 G HA3 0.048 4.003 3.960 -0.008 0.000 0.250 447 G C -0.969 174.125 174.900 0.323 0.000 1.071 447 G CA -0.043 45.187 45.100 0.217 0.000 1.812 447 G HN 0.286 nan 8.290 nan 0.000 0.643 448 Y N 0.626 121.051 120.300 0.207 0.000 2.345 448 Y HA 0.525 5.071 4.550 -0.008 0.000 0.331 448 Y C 1.024 176.992 175.900 0.114 0.000 0.959 448 Y CA -1.145 57.091 58.100 0.227 0.000 1.204 448 Y CB 1.589 40.140 38.460 0.152 0.000 1.135 448 Y HN 0.171 nan 8.280 nan 0.000 0.477 449 M N 2.240 121.671 119.600 -0.282 0.000 2.465 449 M HA 0.115 4.590 4.480 -0.008 0.000 0.249 449 M C 0.665 176.739 176.300 -0.377 0.000 1.130 449 M CA 0.147 55.306 55.300 -0.235 0.000 1.067 449 M CB 0.268 32.790 32.600 -0.129 0.000 1.394 449 M HN 0.508 nan 8.290 nan 0.000 0.483 450 E N 1.380 121.081 120.200 -0.832 0.000 2.451 450 E HA 0.001 4.347 4.350 -0.008 0.000 0.256 450 E C -0.249 176.249 176.600 -0.169 0.000 1.294 450 E CA 0.595 56.687 56.400 -0.513 0.000 1.005 450 E CB 0.350 29.729 29.700 -0.535 0.000 0.990 450 E HN 0.236 nan 8.360 nan 0.000 0.505 451 N N -0.082 118.630 118.700 0.019 0.000 2.351 451 N HA 0.098 4.833 4.740 -0.008 0.000 0.254 451 N C -1.202 174.392 175.510 0.140 0.000 1.241 451 N CA -0.085 53.030 53.050 0.109 0.000 0.883 451 N CB 0.628 39.144 38.487 0.047 0.000 1.202 451 N HN -0.057 nan 8.380 nan 0.000 0.512 452 K N 1.191 121.718 120.400 0.213 0.000 2.316 452 K HA 0.404 4.719 4.320 -0.008 0.000 0.267 452 K C -2.591 174.090 176.600 0.135 0.000 1.025 452 K CA -2.080 54.298 56.287 0.152 0.000 0.896 452 K CB 1.121 33.700 32.500 0.131 0.000 1.124 452 K HN -0.062 nan 8.250 nan 0.000 0.451 453 P HA -0.059 nan 4.420 nan 0.000 0.263 453 P C -0.528 176.741 177.300 -0.051 0.000 1.175 453 P CA 0.320 63.410 63.100 -0.016 0.000 0.761 453 P CB 0.495 32.188 31.700 -0.010 0.000 0.794 454 L N 1.710 122.851 121.223 -0.137 0.000 2.397 454 L HA 0.720 5.056 4.340 -0.008 0.000 0.266 454 L C 1.074 177.890 176.870 -0.089 0.000 1.040 454 L CA -0.788 53.972 54.840 -0.134 0.000 0.800 454 L CB 0.960 42.864 42.059 -0.258 0.000 1.324 454 L HN 0.372 nan 8.230 nan 0.000 0.469 455 G N 0.920 109.682 108.800 -0.063 0.000 2.502 455 G HA2 0.513 4.469 3.960 -0.008 0.000 0.311 455 G HA3 0.513 4.469 3.960 -0.008 0.000 0.311 455 G C -1.446 173.433 174.900 -0.035 0.000 1.270 455 G CA -0.342 44.736 45.100 -0.035 0.000 0.948 455 G HN 0.265 nan 8.290 nan 0.000 0.487 456 L N 2.263 123.474 121.223 -0.020 0.000 2.278 456 L HA 0.345 4.680 4.340 -0.008 0.000 0.287 456 L C 0.425 177.330 176.870 0.059 0.000 1.072 456 L CA -0.281 54.566 54.840 0.012 0.000 0.819 456 L CB 0.729 42.809 42.059 0.034 0.000 1.176 456 L HN 0.504 nan 8.230 nan 0.000 0.435 457 Q N 5.917 125.748 119.800 0.053 0.000 2.261 457 Q HA 0.493 4.829 4.340 -0.008 0.000 0.252 457 Q C -1.028 175.021 176.000 0.081 0.000 0.915 457 Q CA -0.159 55.691 55.803 0.079 0.000 0.915 457 Q CB 1.926 30.720 28.738 0.092 0.000 1.204 457 Q HN 0.621 nan 8.270 nan 0.000 0.421 458 I N 3.639 124.242 120.570 0.055 0.000 2.498 458 I HA 0.537 4.702 4.170 -0.008 0.000 0.290 458 I C -0.656 175.471 176.117 0.018 0.000 1.032 458 I CA -0.887 60.343 61.300 -0.116 0.000 1.073 458 I CB 1.019 38.958 38.000 -0.102 0.000 1.251 458 I HN 0.556 nan 8.210 nan 0.000 0.426 459 F N 5.399 125.206 119.950 -0.239 0.000 2.711 459 F HA 0.676 5.198 4.527 -0.008 0.000 0.313 459 F C -1.873 173.830 175.800 -0.161 0.000 1.141 459 F CA -1.175 56.738 58.000 -0.144 0.000 0.941 459 F CB 1.136 40.086 39.000 -0.083 0.000 1.349 459 F HN 0.015 nan 8.300 nan 0.000 0.464 460 I N 2.146 122.809 120.570 0.154 0.000 2.336 460 I HA 0.621 4.786 4.170 -0.008 0.000 0.292 460 I C 0.430 176.670 176.117 0.205 0.000 0.991 460 I CA -0.323 60.997 61.300 0.032 0.000 1.227 460 I CB 0.636 38.671 38.000 0.059 0.000 1.366 460 I HN 0.928 nan 8.210 nan 0.000 0.466 461 G N 3.719 112.549 108.800 0.049 0.000 2.816 461 G HA2 0.579 4.534 3.960 -0.008 0.000 0.288 461 G HA3 0.579 4.534 3.960 -0.008 0.000 0.288 461 G C -0.234 174.763 174.900 0.161 0.000 1.334 461 G CA -0.442 44.761 45.100 0.172 0.000 0.978 461 G HN 0.596 nan 8.290 nan 0.000 0.493 462 T N -2.508 112.113 114.554 0.111 0.000 2.795 462 T HA 0.446 4.791 4.350 -0.008 0.000 0.314 462 T C 1.228 175.956 174.700 0.047 0.000 1.069 462 T CA 0.761 62.882 62.100 0.035 0.000 1.071 462 T CB 1.419 70.251 68.868 -0.058 0.000 0.988 462 T HN 1.132 nan 8.240 nan 0.000 0.543 463 A N 1.210 124.055 122.820 0.043 0.000 1.984 463 A HA 0.341 4.657 4.320 -0.008 0.000 0.203 463 A C 0.400 177.987 177.584 0.004 0.000 1.292 463 A CA -0.029 52.016 52.037 0.013 0.000 0.782 463 A CB 0.217 19.219 19.000 0.003 0.000 0.924 463 A HN 0.800 nan 8.150 nan 0.000 0.475 464 D N 0.649 121.054 120.400 0.007 0.000 2.391 464 D HA 0.639 5.275 4.640 -0.008 0.000 0.245 464 D C -0.825 175.476 176.300 0.003 0.000 1.069 464 D CA 0.214 54.216 54.000 0.004 0.000 0.831 464 D CB 1.344 42.148 40.800 0.006 0.000 1.204 464 D HN 0.413 nan 8.370 nan 0.000 0.503 465 E N 0.932 121.134 120.200 0.003 0.000 5.511 465 E HA 0.021 4.366 4.350 -0.008 0.000 0.524 465 E C -0.370 176.234 176.600 0.007 0.000 1.256 465 E CA -0.845 55.558 56.400 0.005 0.000 2.766 465 E CB 0.609 30.312 29.700 0.005 0.000 0.847 465 E HN 0.546 nan 8.360 nan 0.000 0.295 466 R N -0.835 119.670 120.500 0.008 0.000 3.923 466 R HA -0.192 4.143 4.340 -0.008 0.000 0.435 466 R C -0.062 176.248 176.300 0.016 0.000 0.241 466 R CA 0.973 57.080 56.100 0.011 0.000 1.381 466 R CB -1.172 29.135 30.300 0.011 0.000 1.052 466 R HN 0.428 nan 8.270 nan 0.000 0.540 467 I N 1.147 121.730 120.570 0.022 0.000 2.612 467 I HA 0.188 4.353 4.170 -0.008 0.000 0.295 467 I C 0.591 176.734 176.117 0.043 0.000 1.011 467 I CA -0.638 60.682 61.300 0.033 0.000 1.326 467 I CB 0.722 38.743 38.000 0.036 0.000 1.427 467 I HN 0.348 nan 8.210 nan 0.000 0.537 468 L N 6.817 128.074 121.223 0.057 0.000 2.410 468 L HA 0.230 4.566 4.340 -0.008 0.000 0.273 468 L C 0.085 177.022 176.870 0.113 0.000 1.152 468 L CA 0.485 55.368 54.840 0.072 0.000 0.855 468 L CB -0.159 41.940 42.059 0.067 0.000 1.129 468 L HN 0.748 nan 8.230 nan 0.000 0.463 469 K N 3.860 124.332 120.400 0.120 0.000 2.495 469 K HA 0.726 5.041 4.320 -0.008 0.000 0.268 469 K C -2.930 173.792 176.600 0.203 0.000 1.008 469 K CA -2.131 54.243 56.287 0.145 0.000 0.882 469 K CB 1.037 33.583 32.500 0.077 0.000 1.443 469 K HN 0.148 nan 8.250 nan 0.000 0.447 470 P HA -0.044 nan 4.420 nan 0.000 0.269 470 P C -1.089 176.330 177.300 0.198 0.000 1.209 470 P CA -0.006 63.241 63.100 0.245 0.000 0.776 470 P CB 0.268 31.978 31.700 0.015 0.000 0.876 471 H N 2.523 121.707 119.070 0.189 0.000 2.800 471 H HA 0.237 4.788 4.556 -0.008 0.000 0.291 471 H C 1.209 176.636 175.328 0.164 0.000 1.076 471 H CA -0.041 56.134 56.048 0.212 0.000 1.452 471 H CB 0.868 30.793 29.762 0.271 0.000 1.461 471 H HN 0.430 nan 8.280 nan 0.000 0.488 472 A N 4.737 127.719 122.820 0.269 0.000 2.019 472 A HA -0.163 4.153 4.320 -0.008 0.000 0.219 472 A C 1.411 178.878 177.584 -0.195 0.000 1.164 472 A CA 1.008 53.017 52.037 -0.046 0.000 0.644 472 A CB -0.453 18.372 19.000 -0.291 0.000 0.805 472 A HN 0.621 nan 8.150 nan 0.000 0.449 473 F N -2.692 117.427 119.950 0.281 0.000 2.693 473 F HA 0.328 4.850 4.527 -0.008 0.000 0.303 473 F C -0.111 175.414 175.800 -0.460 0.000 1.097 473 F CA -0.031 57.918 58.000 -0.085 0.000 1.330 473 F CB 0.020 38.944 39.000 -0.126 0.000 1.067 473 F HN 0.103 nan 8.300 nan 0.000 0.565 474 Y N -0.746 119.574 120.300 0.034 0.000 2.553 474 Y HA 0.618 5.164 4.550 -0.008 0.000 0.347 474 Y C -0.482 175.413 175.900 -0.009 0.000 1.019 474 Y CA -1.362 56.694 58.100 -0.075 0.000 1.032 474 Y CB 1.817 40.148 38.460 -0.216 0.000 1.284 474 Y HN -0.281 nan 8.280 nan 0.000 0.466 475 Q N 0.588 120.476 119.800 0.146 0.000 2.345 475 Q HA 0.531 4.867 4.340 -0.008 0.000 0.275 475 Q C -1.357 174.701 176.000 0.095 0.000 1.063 475 Q CA -0.748 55.119 55.803 0.107 0.000 0.819 475 Q CB 2.734 31.516 28.738 0.073 0.000 1.356 475 Q HN 0.591 nan 8.270 nan 0.000 0.418 476 V N 3.130 123.099 119.914 0.091 0.000 3.237 476 V HA 0.255 4.370 4.120 -0.008 0.000 0.305 476 V C -0.762 175.410 176.094 0.131 0.000 1.096 476 V CA 0.225 62.569 62.300 0.073 0.000 1.130 476 V CB 1.113 32.967 31.823 0.051 0.000 1.048 476 V HN 0.826 nan 8.190 nan 0.000 0.484 477 H N 4.724 123.810 119.070 0.026 0.000 2.934 477 H HA 0.523 5.075 4.556 -0.008 0.000 0.340 477 H C -0.200 175.150 175.328 0.036 0.000 1.008 477 H CA -0.370 55.717 56.048 0.065 0.000 1.317 477 H CB 1.236 31.075 29.762 0.128 0.000 1.670 477 H HN 0.865 nan 8.280 nan 0.000 0.516 478 R N 2.773 123.057 120.500 -0.361 0.000 2.370 478 R HA 0.561 4.896 4.340 -0.008 0.000 0.309 478 R C 0.458 176.502 176.300 -0.427 0.000 1.059 478 R CA 0.370 56.258 56.100 -0.355 0.000 0.981 478 R CB -1.170 28.924 30.300 -0.343 0.000 0.972 478 R HN 0.600 nan 8.270 nan 0.000 0.437 479 I N 1.862 122.286 120.570 -0.244 0.000 2.379 479 I HA 0.696 4.862 4.170 -0.008 0.000 0.290 479 I C 1.367 177.311 176.117 -0.288 0.000 1.063 479 I CA -0.184 61.041 61.300 -0.125 0.000 1.351 479 I CB -0.225 37.757 38.000 -0.030 0.000 1.410 479 I HN 1.220 nan 8.210 nan 0.000 0.505 480 T N 4.550 118.976 114.554 -0.215 0.000 2.656 480 T HA 0.365 4.711 4.350 -0.008 0.000 0.258 480 T C 1.271 175.875 174.700 -0.160 0.000 1.020 480 T CA 0.361 62.340 62.100 -0.201 0.000 1.191 480 T CB -0.444 68.376 68.868 -0.081 0.000 1.004 480 T HN 2.143 nan 8.240 nan 0.000 0.498 481 G N 3.785 112.485 108.800 -0.165 0.000 2.641 481 G HA2 0.307 4.262 3.960 -0.008 0.000 0.278 481 G HA3 0.307 4.262 3.960 -0.008 0.000 0.278 481 G C 0.649 175.536 174.900 -0.022 0.000 0.655 481 G CA 0.059 45.124 45.100 -0.058 0.000 2.105 481 G HN 1.151 nan 8.290 nan 0.000 0.558 482 K N -0.870 119.511 120.400 -0.031 0.000 2.118 482 K HA 0.630 4.946 4.320 -0.008 0.000 0.240 482 K C 1.712 178.311 176.600 -0.002 0.000 1.035 482 K CA 0.006 56.286 56.287 -0.011 0.000 0.899 482 K CB 0.124 32.619 32.500 -0.008 0.000 1.085 482 K HN 0.043 nan 8.250 nan 0.000 0.498 483 T N 0.308 114.865 114.554 0.004 0.000 2.699 483 T HA -0.192 4.154 4.350 -0.008 0.000 0.268 483 T C 2.197 176.903 174.700 0.009 0.000 1.036 483 T CA 3.070 65.175 62.100 0.008 0.000 1.147 483 T CB -1.160 67.715 68.868 0.010 0.000 0.862 483 T HN 0.599 nan 8.240 nan 0.000 0.446 484 V N 1.563 121.484 119.914 0.011 0.000 2.244 484 V HA 0.332 4.448 4.120 -0.008 0.000 0.244 484 V C 2.214 178.308 176.094 0.001 0.000 1.042 484 V CA 2.298 64.609 62.300 0.019 0.000 1.006 484 V CB -1.994 29.850 31.823 0.034 0.000 0.641 484 V HN 0.753 nan 8.190 nan 0.000 0.446 485 T N 0.759 115.301 114.554 -0.021 0.000 2.704 485 T HA 0.310 4.655 4.350 -0.008 0.000 0.271 485 T C 1.015 175.694 174.700 -0.034 0.000 1.000 485 T CA 0.631 62.697 62.100 -0.057 0.000 1.216 485 T CB -0.534 68.292 68.868 -0.070 0.000 0.961 485 T HN 0.909 nan 8.240 nan 0.000 0.515 486 T N 0.247 114.776 114.554 -0.041 0.000 3.065 486 T HA 0.231 4.576 4.350 -0.008 0.000 0.252 486 T C 0.782 175.477 174.700 -0.008 0.000 1.099 486 T CA 0.308 62.399 62.100 -0.015 0.000 1.063 486 T CB 0.089 68.953 68.868 -0.008 0.000 0.948 486 T HN 0.469 nan 8.240 nan 0.000 0.506 487 T N 2.614 117.159 114.554 -0.015 0.000 2.829 487 T HA 0.523 4.868 4.350 -0.008 0.000 0.282 487 T C -0.155 174.579 174.700 0.057 0.000 0.990 487 T CA -0.461 61.645 62.100 0.010 0.000 1.028 487 T CB 1.607 70.475 68.868 0.000 0.000 0.951 487 T HN 0.143 nan 8.240 nan 0.000 0.460 488 S N 2.271 118.013 115.700 0.070 0.000 2.548 488 S HA 0.460 4.925 4.470 -0.008 0.000 0.277 488 S C -0.564 174.132 174.600 0.160 0.000 1.315 488 S CA -0.619 57.653 58.200 0.119 0.000 1.050 488 S CB 0.012 63.242 63.200 0.051 0.000 0.918 488 S HN 0.645 nan 8.310 nan 0.000 0.497 489 Y N 0.472 120.761 120.300 -0.017 0.000 2.686 489 Y HA 0.850 5.396 4.550 -0.008 0.000 0.330 489 Y C -0.503 175.386 175.900 -0.017 0.000 1.082 489 Y CA -1.630 56.460 58.100 -0.016 0.000 1.158 489 Y CB 1.021 39.468 38.460 -0.022 0.000 1.333 489 Y HN 0.564 nan 8.280 nan 0.000 0.519 490 E N 1.351 121.227 120.200 -0.539 0.000 2.597 490 E HA 0.250 4.595 4.350 -0.008 0.000 0.310 490 E C -2.177 174.292 176.600 -0.218 0.000 0.970 490 E CA -0.688 55.368 56.400 -0.573 0.000 0.819 490 E CB 1.685 31.201 29.700 -0.307 0.000 1.267 490 E HN 0.894 nan 8.360 nan 0.000 0.411 491 K N 4.515 124.823 120.400 -0.153 0.000 2.221 491 K HA 0.840 5.155 4.320 -0.008 0.000 0.243 491 K C 0.391 176.970 176.600 -0.035 0.000 0.968 491 K CA -0.767 55.511 56.287 -0.014 0.000 0.846 491 K CB 1.908 34.452 32.500 0.072 0.000 1.141 491 K HN 0.487 nan 8.250 nan 0.000 0.434 492 I N -2.607 117.951 120.570 -0.019 0.000 3.486 492 I HA 0.643 4.809 4.170 -0.008 0.000 0.316 492 I C -0.664 175.436 176.117 -0.027 0.000 1.230 492 I CA -1.327 59.955 61.300 -0.030 0.000 0.948 492 I CB 1.512 39.487 38.000 -0.041 0.000 1.340 492 I HN 0.564 nan 8.210 nan 0.000 0.474 493 V N -2.848 117.042 119.914 -0.040 0.000 3.204 493 V HA 1.031 5.146 4.120 -0.008 0.000 0.308 493 V C 0.140 176.190 176.094 -0.074 0.000 1.324 493 V CA -0.196 62.075 62.300 -0.048 0.000 1.042 493 V CB 0.954 32.754 31.823 -0.039 0.000 1.167 493 V HN 1.665 nan 8.190 nan 0.000 0.478 494 G N 0.441 109.194 108.800 -0.079 0.000 3.181 494 G HA2 0.035 3.990 3.960 -0.008 0.000 0.230 494 G HA3 0.035 3.990 3.960 -0.008 0.000 0.230 494 G C 0.124 174.968 174.900 -0.095 0.000 2.154 494 G CA 0.484 45.525 45.100 -0.098 0.000 1.020 494 G HN 1.657 nan 8.290 nan 0.000 0.494 495 N N -1.170 117.487 118.700 -0.071 0.000 2.946 495 N HA -0.257 4.478 4.740 -0.008 0.000 0.228 495 N C 0.424 175.897 175.510 -0.062 0.000 0.873 495 N CA 2.082 55.095 53.050 -0.063 0.000 1.029 495 N CB -0.739 37.709 38.487 -0.066 0.000 1.047 495 N HN 1.293 nan 8.380 nan 0.000 0.612 496 T N -1.249 113.260 114.554 -0.074 0.000 3.031 496 T HA 0.389 4.735 4.350 -0.008 0.000 0.305 496 T C -0.521 174.147 174.700 -0.054 0.000 0.985 496 T CA -0.799 61.266 62.100 -0.057 0.000 1.008 496 T CB 2.054 70.874 68.868 -0.081 0.000 1.005 496 T HN 0.377 nan 8.240 nan 0.000 0.444 497 K N 2.447 122.843 120.400 -0.007 0.000 2.559 497 K HA 0.343 4.659 4.320 -0.008 0.000 0.279 497 K C -0.826 175.791 176.600 0.028 0.000 0.967 497 K CA -0.062 56.231 56.287 0.010 0.000 1.000 497 K CB 0.243 32.765 32.500 0.037 0.000 0.890 497 K HN 0.564 nan 8.250 nan 0.000 0.501 498 V N 5.365 125.294 119.914 0.024 0.000 2.577 498 V HA 0.304 4.420 4.120 -0.008 0.000 0.303 498 V C -1.015 175.113 176.094 0.057 0.000 1.042 498 V CA -1.018 61.315 62.300 0.056 0.000 0.872 498 V CB 1.491 33.322 31.823 0.014 0.000 0.998 498 V HN 0.638 nan 8.190 nan 0.000 0.423 499 L N 3.925 125.194 121.223 0.076 0.000 2.322 499 L HA 0.682 5.018 4.340 -0.008 0.000 0.279 499 L C -0.181 176.729 176.870 0.067 0.000 1.036 499 L CA 0.183 55.072 54.840 0.081 0.000 0.807 499 L CB 1.597 43.719 42.059 0.105 0.000 1.226 499 L HN 0.840 nan 8.230 nan 0.000 0.433 500 E N 3.594 123.821 120.200 0.044 0.000 2.234 500 E HA 0.620 4.965 4.350 -0.008 0.000 0.266 500 E C -1.485 175.131 176.600 0.026 0.000 0.877 500 E CA -0.723 55.695 56.400 0.030 0.000 0.758 500 E CB 1.583 31.284 29.700 0.002 0.000 1.170 500 E HN 0.513 nan 8.360 nan 0.000 0.415 501 I N 0.922 121.514 120.570 0.037 0.000 2.892 501 I HA 0.651 4.817 4.170 -0.008 0.000 0.306 501 I C -2.721 173.398 176.117 0.002 0.000 1.078 501 I CA -2.842 58.476 61.300 0.031 0.000 1.032 501 I CB 1.574 39.609 38.000 0.059 0.000 1.229 501 I HN 0.256 nan 8.210 nan 0.000 0.435 502 P HA 0.225 nan 4.420 nan 0.000 0.275 502 P C -1.075 176.201 177.300 -0.040 0.000 1.227 502 P CA -0.110 62.974 63.100 -0.026 0.000 0.781 502 P CB 1.472 33.161 31.700 -0.020 0.000 0.906 503 L N 3.396 124.578 121.223 -0.069 0.000 2.337 503 L HA 0.345 4.680 4.340 -0.008 0.000 0.269 503 L C -0.046 176.763 176.870 -0.102 0.000 1.018 503 L CA -0.130 54.650 54.840 -0.100 0.000 0.876 503 L CB 0.521 42.492 42.059 -0.147 0.000 1.236 503 L HN 0.306 nan 8.230 nan 0.000 0.436 504 E N 6.143 126.304 120.200 -0.065 0.000 2.166 504 E HA 0.351 4.696 4.350 -0.008 0.000 0.275 504 E C -1.816 174.774 176.600 -0.017 0.000 0.941 504 E CA -1.786 54.593 56.400 -0.035 0.000 0.784 504 E CB 1.465 31.156 29.700 -0.015 0.000 1.115 504 E HN 0.371 nan 8.360 nan 0.000 0.399 505 P HA -0.181 nan 4.420 nan 0.000 0.222 505 P C 0.454 177.776 177.300 0.036 0.000 1.147 505 P CA 1.145 64.284 63.100 0.065 0.000 0.790 505 P CB 0.256 32.044 31.700 0.146 0.000 0.780 506 K N -0.102 120.312 120.400 0.023 0.000 2.360 506 K HA -0.068 4.247 4.320 -0.008 0.000 0.201 506 K C 1.217 177.820 176.600 0.004 0.000 1.046 506 K CA 1.066 57.362 56.287 0.014 0.000 0.945 506 K CB -0.478 32.029 32.500 0.011 0.000 0.750 506 K HN 0.319 nan 8.250 nan 0.000 0.464 507 N N 0.231 118.928 118.700 -0.005 0.000 2.200 507 N HA 0.083 4.818 4.740 -0.008 0.000 0.224 507 N C -0.835 174.658 175.510 -0.029 0.000 1.179 507 N CA -0.224 52.816 53.050 -0.017 0.000 0.877 507 N CB 0.593 39.066 38.487 -0.025 0.000 1.072 507 N HN 0.051 nan 8.380 nan 0.000 0.519 508 N N 0.771 119.460 118.700 -0.018 0.000 2.818 508 N HA -0.157 4.578 4.740 -0.008 0.000 0.250 508 N C -0.731 174.734 175.510 -0.074 0.000 1.108 508 N CA 0.388 53.419 53.050 -0.032 0.000 0.745 508 N CB -0.573 37.887 38.487 -0.045 0.000 1.104 508 N HN 0.135 nan 8.380 nan 0.000 0.557 509 M N -2.688 116.871 119.600 -0.068 0.000 2.302 509 M HA -0.262 4.213 4.480 -0.008 0.000 0.200 509 M C -0.072 176.138 176.300 -0.150 0.000 0.366 509 M CA 1.497 56.724 55.300 -0.121 0.000 0.440 509 M CB -2.414 30.103 32.600 -0.138 0.000 1.475 509 M HN 0.545 nan 8.290 nan 0.000 0.905 510 R N -0.608 119.819 120.500 -0.121 0.000 2.476 510 R HA 0.866 5.202 4.340 -0.008 0.000 0.305 510 R C -0.570 175.672 176.300 -0.095 0.000 0.965 510 R CA -0.221 55.803 56.100 -0.126 0.000 0.867 510 R CB 1.690 31.919 30.300 -0.118 0.000 1.176 510 R HN 0.213 nan 8.270 nan 0.000 0.447 511 A N 2.260 125.016 122.820 -0.107 0.000 2.337 511 A HA 0.564 4.880 4.320 -0.008 0.000 0.329 511 A C -0.497 177.043 177.584 -0.073 0.000 1.146 511 A CA -0.818 51.173 52.037 -0.077 0.000 0.800 511 A CB 1.693 20.655 19.000 -0.063 0.000 1.220 511 A HN 0.722 nan 8.150 nan 0.000 0.472 512 T N 2.852 117.382 114.554 -0.040 0.000 2.747 512 T HA 0.353 4.698 4.350 -0.008 0.000 0.301 512 T C -0.076 174.609 174.700 -0.024 0.000 0.952 512 T CA 0.257 62.346 62.100 -0.019 0.000 0.983 512 T CB -0.469 68.401 68.868 0.003 0.000 0.930 512 T HN 0.369 nan 8.240 nan 0.000 0.494 513 I N 4.874 125.444 120.570 -0.001 0.000 2.278 513 I HA 0.142 4.307 4.170 -0.008 0.000 0.300 513 I C 0.807 176.885 176.117 -0.065 0.000 1.174 513 I CA -0.119 61.194 61.300 0.022 0.000 1.347 513 I CB 0.021 38.107 38.000 0.143 0.000 1.473 513 I HN 0.552 nan 8.210 nan 0.000 0.595 514 D N 3.042 123.306 120.400 -0.227 0.000 2.538 514 D HA 0.047 4.682 4.640 -0.008 0.000 0.231 514 D C 0.875 177.003 176.300 -0.288 0.000 1.229 514 D CA -0.236 53.411 54.000 -0.588 0.000 0.828 514 D CB -0.331 39.879 40.800 -0.982 0.000 1.035 514 D HN 0.488 nan 8.370 nan 0.000 0.495 515 C N -1.165 118.059 119.300 -0.127 0.000 3.115 515 C HA 0.879 5.335 4.460 -0.008 0.000 0.277 515 C C 0.525 175.490 174.990 -0.043 0.000 1.460 515 C CA -0.618 58.347 59.018 -0.089 0.000 1.789 515 C CB -0.874 26.829 27.740 -0.061 0.000 2.674 515 C HN 0.335 nan 8.230 nan 0.000 0.582 516 A N 0.673 123.488 122.820 -0.009 0.000 2.330 516 A HA 0.852 5.167 4.320 -0.008 0.000 0.313 516 A C 0.189 177.788 177.584 0.024 0.000 1.124 516 A CA 0.442 52.489 52.037 0.017 0.000 0.774 516 A CB 0.660 19.662 19.000 0.003 0.000 1.198 516 A HN 0.889 nan 8.150 nan 0.000 0.465 517 G N 0.447 109.311 108.800 0.107 0.000 3.016 517 G HA2 0.691 4.647 3.960 -0.008 0.000 0.270 517 G HA3 0.691 4.647 3.960 -0.008 0.000 0.270 517 G C -0.844 174.060 174.900 0.007 0.000 1.352 517 G CA -0.734 44.425 45.100 0.098 0.000 1.060 517 G HN 0.685 nan 8.290 nan 0.000 0.538 518 I N 0.202 120.725 120.570 -0.079 0.000 2.499 518 I HA 0.300 4.466 4.170 -0.008 0.000 0.288 518 I C -1.277 174.625 176.117 -0.359 0.000 1.048 518 I CA -0.601 60.631 61.300 -0.114 0.000 1.062 518 I CB 2.169 40.134 38.000 -0.058 0.000 1.238 518 I HN 0.216 nan 8.210 nan 0.000 0.426 519 L N 6.811 127.899 121.223 -0.226 0.000 2.282 519 L HA 0.479 4.815 4.340 -0.008 0.000 0.288 519 L C -0.236 176.516 176.870 -0.197 0.000 1.033 519 L CA -0.249 54.412 54.840 -0.298 0.000 0.807 519 L CB 1.097 43.139 42.059 -0.027 0.000 1.209 519 L HN 0.428 nan 8.230 nan 0.000 0.423 520 K N 3.945 124.119 120.400 -0.378 0.000 2.143 520 K HA 0.588 4.903 4.320 -0.008 0.000 0.272 520 K C -1.323 175.013 176.600 -0.440 0.000 1.001 520 K CA -0.234 55.676 56.287 -0.629 0.000 0.915 520 K CB 0.921 32.826 32.500 -0.991 0.000 1.047 520 K HN 0.521 nan 8.250 nan 0.000 0.458 521 L N 3.734 124.750 121.223 -0.346 0.000 2.334 521 L HA 0.493 4.829 4.340 -0.008 0.000 0.273 521 L C -0.087 176.794 176.870 0.018 0.000 1.013 521 L CA -0.415 54.362 54.840 -0.105 0.000 0.816 521 L CB 1.563 43.564 42.059 -0.096 0.000 1.278 521 L HN 0.680 nan 8.230 nan 0.000 0.431 522 R N 2.395 122.964 120.500 0.115 0.000 2.522 522 R HA 0.050 4.385 4.340 -0.008 0.000 0.284 522 R C 0.967 177.392 176.300 0.208 0.000 1.032 522 R CA 0.091 56.298 56.100 0.178 0.000 1.049 522 R CB 0.182 30.564 30.300 0.136 0.000 0.956 522 R HN 0.664 nan 8.270 nan 0.000 0.422 523 N N 1.945 120.797 118.700 0.252 0.000 2.094 523 N HA -0.245 4.490 4.740 -0.008 0.000 0.191 523 N C 1.581 177.271 175.510 0.300 0.000 1.023 523 N CA 1.333 54.612 53.050 0.383 0.000 0.857 523 N CB -0.044 38.530 38.487 0.145 0.000 1.013 523 N HN 0.630 nan 8.380 nan 0.000 0.426 524 A N 1.157 124.073 122.820 0.160 0.000 1.969 524 A HA -0.132 4.184 4.320 -0.008 0.000 0.218 524 A C 1.599 179.228 177.584 0.076 0.000 1.169 524 A CA 1.331 53.431 52.037 0.106 0.000 0.635 524 A CB -0.124 18.917 19.000 0.069 0.000 0.810 524 A HN 0.131 nan 8.150 nan 0.000 0.445 525 D N 0.193 120.632 120.400 0.065 0.000 2.117 525 D HA -0.124 4.512 4.640 -0.008 0.000 0.197 525 D C 1.865 178.155 176.300 -0.016 0.000 0.987 525 D CA 1.048 55.061 54.000 0.022 0.000 0.829 525 D CB -0.184 40.626 40.800 0.017 0.000 0.961 525 D HN 0.351 nan 8.370 nan 0.000 0.460 526 I N 1.101 121.643 120.570 -0.047 0.000 2.141 526 I HA -0.142 4.024 4.170 -0.008 0.000 0.236 526 I C 2.027 178.088 176.117 -0.093 0.000 1.071 526 I CA 0.967 62.150 61.300 -0.196 0.000 1.345 526 I CB -1.411 36.186 38.000 -0.673 0.000 1.066 526 I HN 0.053 nan 8.210 nan 0.000 0.406 527 E N 0.615 120.847 120.200 0.053 0.000 2.393 527 E HA -0.236 4.109 4.350 -0.008 0.000 0.201 527 E C 1.930 178.561 176.600 0.051 0.000 1.025 527 E CA 0.656 57.121 56.400 0.108 0.000 0.856 527 E CB -0.192 29.622 29.700 0.191 0.000 0.771 527 E HN 0.242 nan 8.360 nan 0.000 0.526 528 L N 1.135 122.374 121.223 0.027 0.000 2.375 528 L HA 0.007 4.342 4.340 -0.008 0.000 0.215 528 L C 0.836 177.706 176.870 0.001 0.000 1.108 528 L CA 0.552 55.403 54.840 0.017 0.000 0.830 528 L CB -0.023 42.046 42.059 0.016 0.000 0.959 528 L HN -0.068 nan 8.230 nan 0.000 0.457 529 R N -0.172 120.318 120.500 -0.017 0.000 2.623 529 R HA 0.020 4.355 4.340 -0.008 0.000 0.271 529 R C 0.796 177.088 176.300 -0.013 0.000 1.043 529 R CA -0.394 55.692 56.100 -0.023 0.000 1.083 529 R CB 0.191 30.464 30.300 -0.044 0.000 0.974 529 R HN -0.103 nan 8.270 nan 0.000 0.436 530 K N 2.069 122.463 120.400 -0.010 0.000 2.160 530 K HA -0.100 4.216 4.320 -0.008 0.000 0.206 530 K C 0.980 177.577 176.600 -0.004 0.000 1.047 530 K CA 1.453 57.737 56.287 -0.005 0.000 0.930 530 K CB -0.670 31.827 32.500 -0.005 0.000 0.720 530 K HN 0.891 nan 8.250 nan 0.000 0.450 531 G N 1.891 110.684 108.800 -0.012 0.000 2.340 531 G HA2 -0.035 3.920 3.960 -0.008 0.000 0.245 531 G HA3 -0.035 3.920 3.960 -0.008 0.000 0.245 531 G C -0.604 174.294 174.900 -0.003 0.000 1.294 531 G CA -0.275 44.819 45.100 -0.011 0.000 0.896 531 G HN 0.193 nan 8.290 nan 0.000 0.522 532 E N 2.539 122.742 120.200 0.005 0.000 1.775 532 E HA 0.096 4.441 4.350 -0.008 0.000 0.266 532 E C 0.727 177.340 176.600 0.022 0.000 1.191 532 E CA -0.066 56.344 56.400 0.016 0.000 1.048 532 E CB 0.002 29.711 29.700 0.016 0.000 1.081 532 E HN 0.447 nan 8.360 nan 0.000 0.434 533 T N 0.589 115.158 114.554 0.025 0.000 2.900 533 T HA 0.088 4.433 4.350 -0.008 0.000 0.326 533 T C 0.603 175.361 174.700 0.096 0.000 1.145 533 T CA -0.711 61.412 62.100 0.038 0.000 0.963 533 T CB 0.756 69.620 68.868 -0.007 0.000 1.512 533 T HN 0.242 nan 8.240 nan 0.000 0.552 534 D N -0.297 120.207 120.400 0.173 0.000 2.475 534 D HA 0.428 5.063 4.640 -0.008 0.000 0.286 534 D C -0.163 176.303 176.300 0.276 0.000 1.205 534 D CA -0.267 53.856 54.000 0.205 0.000 1.092 534 D CB 0.565 41.487 40.800 0.203 0.000 1.147 534 D HN 0.268 nan 8.370 nan 0.000 0.575 535 I N 0.520 121.183 120.570 0.155 0.000 2.389 535 I HA 0.199 4.364 4.170 -0.008 0.000 0.288 535 I C 1.411 177.361 176.117 -0.279 0.000 0.999 535 I CA -0.493 60.828 61.300 0.037 0.000 1.129 535 I CB 2.018 40.023 38.000 0.008 0.000 1.288 535 I HN 0.397 nan 8.210 nan 0.000 0.444 536 G N 5.697 114.111 108.800 -0.645 0.000 2.418 536 G HA2 -0.157 3.799 3.960 -0.008 0.000 0.217 536 G HA3 -0.157 3.799 3.960 -0.008 0.000 0.217 536 G C 1.015 175.637 174.900 -0.464 0.000 1.158 536 G CA -0.011 44.369 45.100 -1.199 0.000 0.771 536 G HN 0.585 nan 8.290 nan 0.000 0.545 537 R N 0.818 121.180 120.500 -0.230 0.000 2.523 537 R HA 0.017 4.352 4.340 -0.008 0.000 0.281 537 R C 0.385 176.635 176.300 -0.083 0.000 0.969 537 R CA 0.542 56.576 56.100 -0.111 0.000 1.093 537 R CB -0.048 30.218 30.300 -0.057 0.000 0.917 537 R HN 0.285 nan 8.270 nan 0.000 0.408 538 K N 1.599 121.972 120.400 -0.044 0.000 3.130 538 K HA -0.316 3.999 4.320 -0.008 0.000 0.282 538 K C -0.382 176.217 176.600 -0.001 0.000 1.145 538 K CA 1.524 57.804 56.287 -0.012 0.000 0.831 538 K CB -1.126 31.370 32.500 -0.007 0.000 1.226 538 K HN 0.755 nan 8.250 nan 0.000 0.478 539 N N 0.796 119.487 118.700 -0.015 0.000 2.908 539 N HA 0.047 4.782 4.740 -0.008 0.000 0.316 539 N C 0.488 176.108 175.510 0.183 0.000 1.619 539 N CA 0.176 53.264 53.050 0.063 0.000 1.045 539 N CB 0.515 39.000 38.487 -0.003 0.000 1.357 539 N HN 0.250 nan 8.380 nan 0.000 0.501 540 T N -2.199 112.429 114.554 0.124 0.000 3.186 540 T HA 0.283 4.628 4.350 -0.008 0.000 0.257 540 T C 0.543 175.212 174.700 -0.052 0.000 1.029 540 T CA -0.311 61.862 62.100 0.122 0.000 0.916 540 T CB -0.029 68.907 68.868 0.112 0.000 1.041 540 T HN 0.152 nan 8.240 nan 0.000 0.562 541 R N 1.273 121.765 120.500 -0.013 0.000 2.338 541 R HA 0.650 4.986 4.340 -0.008 0.000 0.317 541 R C -0.101 176.148 176.300 -0.085 0.000 0.968 541 R CA -0.631 55.422 56.100 -0.077 0.000 0.849 541 R CB 1.926 32.211 30.300 -0.025 0.000 1.128 541 R HN 0.348 nan 8.270 nan 0.000 0.448 542 V N 0.127 119.917 119.914 -0.207 0.000 3.182 542 V HA 0.739 4.854 4.120 -0.008 0.000 0.311 542 V C -0.724 175.300 176.094 -0.117 0.000 1.221 542 V CA -1.062 61.140 62.300 -0.163 0.000 1.060 542 V CB 2.160 33.746 31.823 -0.395 0.000 1.164 542 V HN 0.796 nan 8.190 nan 0.000 0.466 543 R N 0.400 120.834 120.500 -0.111 0.000 2.535 543 R HA 0.545 4.881 4.340 -0.008 0.000 0.274 543 R C -1.739 174.442 176.300 -0.199 0.000 1.090 543 R CA -0.746 55.281 56.100 -0.120 0.000 0.930 543 R CB 1.762 32.013 30.300 -0.081 0.000 1.223 543 R HN 0.925 nan 8.270 nan 0.000 0.441 544 L N 4.274 125.371 121.223 -0.210 0.000 2.410 544 L HA 0.304 4.640 4.340 -0.008 0.000 0.273 544 L C -0.434 176.097 176.870 -0.566 0.000 1.152 544 L CA -0.327 54.278 54.840 -0.392 0.000 0.855 544 L CB 1.270 43.175 42.059 -0.258 0.000 1.129 544 L HN 0.334 nan 8.230 nan 0.000 0.463 545 V N 4.132 123.482 119.914 -0.939 0.000 2.483 545 V HA 0.417 4.532 4.120 -0.008 0.000 0.297 545 V C -0.418 175.060 176.094 -1.026 0.000 1.027 545 V CA -0.517 61.210 62.300 -0.955 0.000 0.855 545 V CB 1.436 32.412 31.823 -1.412 0.000 0.995 545 V HN 0.374 nan 8.190 nan 0.000 0.424 546 F N 3.422 123.218 119.950 -0.257 0.000 2.458 546 F HA 0.790 5.312 4.527 -0.008 0.000 0.330 546 F C 0.548 176.291 175.800 -0.094 0.000 1.082 546 F CA -0.696 57.219 58.000 -0.141 0.000 0.995 546 F CB 1.731 40.669 39.000 -0.104 0.000 1.170 546 F HN 0.242 nan 8.300 nan 0.000 0.478 547 R N 0.857 121.409 120.500 0.086 0.000 2.698 547 R HA 0.826 5.161 4.340 -0.008 0.000 0.275 547 R C -1.829 174.373 176.300 -0.165 0.000 1.001 547 R CA -1.093 54.983 56.100 -0.039 0.000 0.896 547 R CB 2.894 33.171 30.300 -0.038 0.000 1.218 547 R HN 0.548 nan 8.270 nan 0.000 0.462 548 V N -1.231 118.498 119.914 -0.308 0.000 2.971 548 V HA 0.558 4.674 4.120 -0.008 0.000 0.309 548 V C -1.185 174.626 176.094 -0.471 0.000 1.130 548 V CA -1.073 61.026 62.300 -0.335 0.000 0.964 548 V CB 2.169 33.873 31.823 -0.197 0.000 1.029 548 V HN 0.840 nan 8.190 nan 0.000 0.427 549 H N 3.392 122.428 119.070 -0.057 0.000 2.708 549 H HA 0.677 5.229 4.556 -0.008 0.000 0.320 549 H C -0.664 174.618 175.328 -0.076 0.000 0.991 549 H CA -0.505 55.510 56.048 -0.055 0.000 1.243 549 H CB 1.678 31.418 29.762 -0.037 0.000 1.446 549 H HN 0.691 nan 8.280 nan 0.000 0.502 550 I N 5.678 126.238 120.570 -0.017 0.000 2.312 550 I HA 0.224 4.390 4.170 -0.008 0.000 0.291 550 I C -2.260 173.877 176.117 0.033 0.000 1.031 550 I CA -2.053 59.221 61.300 -0.043 0.000 1.293 550 I CB 1.016 38.859 38.000 -0.261 0.000 1.403 550 I HN 0.332 nan 8.210 nan 0.000 0.484 551 P HA 0.273 nan 4.420 nan 0.000 0.286 551 P C -0.691 176.664 177.300 0.090 0.000 1.269 551 P CA -0.215 62.928 63.100 0.072 0.000 0.787 551 P CB 1.620 33.358 31.700 0.065 0.000 0.920 552 E N 1.363 121.613 120.200 0.083 0.000 3.232 552 E HA 0.268 4.614 4.350 -0.008 0.000 0.248 552 E C 1.150 177.787 176.600 0.063 0.000 1.048 552 E CA -0.672 55.784 56.400 0.092 0.000 1.204 552 E CB 0.337 30.104 29.700 0.113 0.000 1.535 552 E HN 0.306 nan 8.360 nan 0.000 0.567 553 S N 0.518 116.251 115.700 0.055 0.000 2.371 553 S HA -0.114 4.352 4.470 -0.008 0.000 0.219 553 S C 1.977 176.597 174.600 0.034 0.000 1.040 553 S CA 1.038 59.260 58.200 0.037 0.000 0.958 553 S CB -0.219 62.998 63.200 0.028 0.000 0.860 553 S HN 0.551 nan 8.310 nan 0.000 0.487 554 S N 1.103 116.826 115.700 0.038 0.000 2.488 554 S HA 0.069 4.535 4.470 -0.008 0.000 0.246 554 S C 1.644 176.263 174.600 0.032 0.000 0.992 554 S CA 1.154 59.374 58.200 0.033 0.000 0.963 554 S CB -0.731 62.492 63.200 0.038 0.000 0.754 554 S HN 0.933 nan 8.310 nan 0.000 0.519 555 G N 1.071 109.892 108.800 0.036 0.000 2.176 555 G HA2 -0.295 3.661 3.960 -0.008 0.000 0.232 555 G HA3 -0.295 3.661 3.960 -0.008 0.000 0.232 555 G C 0.087 175.008 174.900 0.035 0.000 0.986 555 G CA 0.015 45.133 45.100 0.031 0.000 0.643 555 G HN 0.813 nan 8.290 nan 0.000 0.522 556 R N 1.217 121.745 120.500 0.047 0.000 2.234 556 R HA 0.582 4.917 4.340 -0.008 0.000 0.324 556 R C 0.852 177.191 176.300 0.065 0.000 1.054 556 R CA -0.593 55.540 56.100 0.056 0.000 0.912 556 R CB 0.141 30.479 30.300 0.064 0.000 1.030 556 R HN 0.621 nan 8.270 nan 0.000 0.455 557 I N 2.128 122.733 120.570 0.058 0.000 2.353 557 I HA 0.358 4.523 4.170 -0.008 0.000 0.293 557 I C -0.648 175.518 176.117 0.082 0.000 0.992 557 I CA -1.091 60.246 61.300 0.062 0.000 1.268 557 I CB 1.788 39.814 38.000 0.043 0.000 1.387 557 I HN 0.211 nan 8.210 nan 0.000 0.478 558 V N 5.140 125.090 119.914 0.060 0.000 2.465 558 V HA 0.281 4.396 4.120 -0.008 0.000 0.279 558 V C 0.440 176.569 176.094 0.058 0.000 1.045 558 V CA -0.141 62.193 62.300 0.058 0.000 0.938 558 V CB 1.104 32.930 31.823 0.005 0.000 0.986 558 V HN 0.868 nan 8.190 nan 0.000 0.467 559 S N 6.165 121.939 115.700 0.122 0.000 2.456 559 S HA 0.684 5.149 4.470 -0.008 0.000 0.316 559 S C -0.507 174.138 174.600 0.074 0.000 1.089 559 S CA -0.475 57.814 58.200 0.148 0.000 1.101 559 S CB 0.730 64.117 63.200 0.311 0.000 0.995 559 S HN 0.501 nan 8.310 nan 0.000 0.468 560 L N 3.174 124.389 121.223 -0.012 0.000 2.346 560 L HA 0.635 4.970 4.340 -0.008 0.000 0.274 560 L C -0.195 176.679 176.870 0.006 0.000 1.007 560 L CA -0.537 54.309 54.840 0.010 0.000 0.818 560 L CB 1.877 43.935 42.059 -0.003 0.000 1.284 560 L HN 0.552 nan 8.230 nan 0.000 0.424 561 Q N 1.546 121.376 119.800 0.050 0.000 2.315 561 Q HA 0.577 4.913 4.340 -0.008 0.000 0.273 561 Q C -1.816 174.223 176.000 0.067 0.000 1.053 561 Q CA -0.494 55.347 55.803 0.063 0.000 0.817 561 Q CB 2.843 31.638 28.738 0.095 0.000 1.326 561 Q HN 0.670 nan 8.270 nan 0.000 0.423 562 T N 1.528 116.131 114.554 0.082 0.000 2.921 562 T HA 0.734 5.079 4.350 -0.008 0.000 0.297 562 T C -1.255 173.509 174.700 0.106 0.000 1.013 562 T CA -0.559 61.595 62.100 0.089 0.000 0.990 562 T CB 1.587 70.509 68.868 0.090 0.000 1.023 562 T HN 0.644 nan 8.240 nan 0.000 0.447 563 A N 2.410 125.260 122.820 0.051 0.000 2.317 563 A HA 0.813 5.128 4.320 -0.008 0.000 0.327 563 A C 0.651 178.264 177.584 0.048 0.000 1.178 563 A CA -0.723 51.320 52.037 0.010 0.000 0.817 563 A CB 0.615 19.597 19.000 -0.031 0.000 1.189 563 A HN 0.945 nan 8.150 nan 0.000 0.489 564 S N 2.483 118.219 115.700 0.060 0.000 2.640 564 S HA 0.239 4.705 4.470 -0.008 0.000 0.262 564 S C 0.251 174.856 174.600 0.008 0.000 1.232 564 S CA -0.452 57.786 58.200 0.064 0.000 0.988 564 S CB -0.089 63.170 63.200 0.100 0.000 1.034 564 S HN 0.759 nan 8.310 nan 0.000 0.569 565 N N 1.420 120.121 118.700 0.001 0.000 2.371 565 N HA 0.283 5.019 4.740 -0.008 0.000 0.243 565 N C -2.673 172.813 175.510 -0.040 0.000 1.287 565 N CA -1.050 51.989 53.050 -0.019 0.000 0.911 565 N CB -0.030 38.444 38.487 -0.021 0.000 1.142 565 N HN 0.449 nan 8.380 nan 0.000 0.451 566 P HA 0.111 nan 4.420 nan 0.000 0.269 566 P C -0.814 176.426 177.300 -0.101 0.000 1.215 566 P CA 0.475 63.532 63.100 -0.070 0.000 0.780 566 P CB 0.633 32.296 31.700 -0.063 0.000 0.898 567 I N 1.274 121.771 120.570 -0.122 0.000 2.447 567 I HA 0.264 4.429 4.170 -0.008 0.000 0.287 567 I C 0.269 176.288 176.117 -0.163 0.000 1.023 567 I CA -0.999 60.216 61.300 -0.141 0.000 1.083 567 I CB 1.847 39.775 38.000 -0.120 0.000 1.245 567 I HN 0.230 nan 8.210 nan 0.000 0.434 568 E N 4.530 124.611 120.200 -0.200 0.000 2.316 568 E HA 0.167 4.512 4.350 -0.008 0.000 0.275 568 E C -0.264 176.323 176.600 -0.022 0.000 1.029 568 E CA -0.009 56.317 56.400 -0.123 0.000 0.871 568 E CB 1.103 30.702 29.700 -0.168 0.000 1.022 568 E HN 0.672 nan 8.360 nan 0.000 0.418 569 C N 3.310 122.589 119.300 -0.035 0.000 3.228 569 C HA 0.229 4.684 4.460 -0.008 0.000 0.290 569 C C 0.582 175.617 174.990 0.075 0.000 1.301 569 C CA 0.402 59.421 59.018 0.001 0.000 1.703 569 C CB -1.103 26.552 27.740 -0.143 0.000 2.141 569 C HN 0.767 nan 8.230 nan 0.000 0.656 570 S N 0.752 116.504 115.700 0.087 0.000 2.593 570 S HA 0.224 4.690 4.470 -0.008 0.000 0.269 570 S C -0.327 174.316 174.600 0.072 0.000 1.334 570 S CA -0.122 58.131 58.200 0.089 0.000 1.015 570 S CB 0.503 63.751 63.200 0.080 0.000 0.912 570 S HN 0.610 nan 8.310 nan 0.000 0.541 571 Q N 0.934 120.770 119.800 0.060 0.000 2.395 571 Q HA 0.067 4.403 4.340 -0.008 0.000 0.271 571 Q C -0.404 175.599 176.000 0.006 0.000 1.026 571 Q CA -0.066 55.754 55.803 0.029 0.000 0.900 571 Q CB 0.425 29.185 28.738 0.036 0.000 1.266 571 Q HN 0.638 nan 8.270 nan 0.000 0.430 572 R N 2.698 123.179 120.500 -0.032 0.000 2.235 572 R HA 0.193 4.529 4.340 -0.008 0.000 0.338 572 R C -0.260 176.011 176.300 -0.048 0.000 1.087 572 R CA -0.323 55.738 56.100 -0.065 0.000 0.948 572 R CB 0.725 30.948 30.300 -0.129 0.000 1.099 572 R HN 0.589 nan 8.270 nan 0.000 0.483 573 S N 1.756 117.440 115.700 -0.026 0.000 2.643 573 S HA -0.107 4.358 4.470 -0.008 0.000 0.310 573 S C 1.176 175.755 174.600 -0.035 0.000 1.253 573 S CA 0.348 58.540 58.200 -0.014 0.000 1.047 573 S CB 0.837 64.038 63.200 0.002 0.000 0.767 573 S HN 0.792 nan 8.310 nan 0.000 0.498 574 A N 2.764 125.561 122.820 -0.039 0.000 2.288 574 A HA 0.313 4.628 4.320 -0.008 0.000 0.216 574 A C 0.374 177.893 177.584 -0.108 0.000 1.199 574 A CA 0.167 52.137 52.037 -0.110 0.000 0.891 574 A CB 0.167 19.071 19.000 -0.161 0.000 0.923 574 A HN 0.901 nan 8.150 nan 0.000 0.500 575 H N -0.301 118.759 119.070 -0.016 0.000 3.129 575 H HA 0.293 4.845 4.556 -0.008 0.000 0.342 575 H C -1.429 173.891 175.328 -0.014 0.000 1.092 575 H CA -0.854 55.189 56.048 -0.009 0.000 1.310 575 H CB 1.356 31.118 29.762 -0.001 0.000 1.932 575 H HN 0.201 nan 8.280 nan 0.000 0.507 576 E N 2.337 122.594 120.200 0.095 0.000 2.227 576 E HA 0.131 4.476 4.350 -0.008 0.000 0.268 576 E C -0.662 175.915 176.600 -0.039 0.000 0.907 576 E CA -1.256 55.153 56.400 0.013 0.000 0.786 576 E CB 2.845 32.542 29.700 -0.005 0.000 1.191 576 E HN 0.352 nan 8.360 nan 0.000 0.411 577 L N 5.174 126.371 121.223 -0.043 0.000 2.700 577 L HA 0.038 4.373 4.340 -0.008 0.000 0.272 577 L C -2.126 174.692 176.870 -0.087 0.000 1.176 577 L CA -0.430 54.375 54.840 -0.058 0.000 0.961 577 L CB -0.072 41.956 42.059 -0.051 0.000 1.249 577 L HN 0.181 nan 8.230 nan 0.000 0.487 578 P HA 0.090 nan 4.420 nan 0.000 0.269 578 P C -1.141 176.090 177.300 -0.116 0.000 1.209 578 P CA -0.023 63.004 63.100 -0.121 0.000 0.776 578 P CB 0.735 32.472 31.700 0.062 0.000 0.876 579 M N 1.718 121.169 119.600 -0.249 0.000 2.267 579 M HA 0.282 4.757 4.480 -0.008 0.000 0.289 579 M C -0.849 175.428 176.300 -0.039 0.000 1.043 579 M CA -0.866 54.358 55.300 -0.126 0.000 0.928 579 M CB 2.568 35.085 32.600 -0.139 0.000 1.613 579 M HN -0.061 nan 8.290 nan 0.000 0.450 580 V N 3.291 123.269 119.914 0.106 0.000 2.333 580 V HA 0.213 4.328 4.120 -0.008 0.000 0.274 580 V C 0.520 176.675 176.094 0.102 0.000 1.028 580 V CA -0.133 62.296 62.300 0.216 0.000 0.851 580 V CB 0.914 32.860 31.823 0.206 0.000 1.000 580 V HN 0.912 nan 8.190 nan 0.000 0.456 581 E N 3.787 124.049 120.200 0.104 0.000 2.216 581 E HA 0.178 4.524 4.350 -0.008 0.000 0.192 581 E C 0.357 176.996 176.600 0.066 0.000 0.973 581 E CA 0.419 56.855 56.400 0.059 0.000 0.851 581 E CB 0.542 30.267 29.700 0.042 0.000 0.804 581 E HN 0.607 nan 8.360 nan 0.000 0.477 582 R N -0.060 120.494 120.500 0.090 0.000 2.781 582 R HA 0.330 4.665 4.340 -0.008 0.000 0.269 582 R C -1.315 175.040 176.300 0.091 0.000 1.025 582 R CA -0.700 55.446 56.100 0.076 0.000 0.914 582 R CB 1.683 32.015 30.300 0.054 0.000 1.236 582 R HN -0.074 nan 8.270 nan 0.000 0.465 583 Q N -0.014 119.836 119.800 0.083 0.000 2.353 583 Q HA 0.263 4.599 4.340 -0.008 0.000 0.275 583 Q C -1.231 174.804 176.000 0.058 0.000 1.029 583 Q CA -0.882 54.972 55.803 0.085 0.000 0.848 583 Q CB 2.059 30.908 28.738 0.185 0.000 1.390 583 Q HN 0.649 nan 8.270 nan 0.000 0.401 584 D N 0.932 121.347 120.400 0.024 0.000 2.358 584 D HA 0.120 4.756 4.640 -0.008 0.000 0.224 584 D C -0.719 175.605 176.300 0.041 0.000 1.123 584 D CA -0.081 53.930 54.000 0.018 0.000 0.833 584 D CB 0.521 41.312 40.800 -0.014 0.000 0.946 584 D HN 0.467 nan 8.370 nan 0.000 0.505 585 T N -0.094 114.512 114.554 0.086 0.000 3.172 585 T HA 0.211 4.556 4.350 -0.008 0.000 0.320 585 T C -0.460 174.331 174.700 0.152 0.000 1.085 585 T CA -0.654 61.519 62.100 0.122 0.000 1.052 585 T CB 2.239 71.216 68.868 0.183 0.000 1.107 585 T HN -0.233 nan 8.240 nan 0.000 0.458 586 D N 0.960 121.335 120.400 -0.042 0.000 2.470 586 D HA 0.197 4.833 4.640 -0.008 0.000 0.238 586 D C 0.687 176.506 176.300 -0.801 0.000 1.054 586 D CA 0.436 54.287 54.000 -0.248 0.000 0.896 586 D CB 0.732 41.459 40.800 -0.122 0.000 1.118 586 D HN 0.401 nan 8.370 nan 0.000 0.497 587 S N -0.543 114.868 115.700 -0.482 0.000 2.689 587 S HA 0.690 5.156 4.470 -0.008 0.000 0.306 587 S C -0.435 174.067 174.600 -0.163 0.000 1.104 587 S CA -0.716 57.235 58.200 -0.415 0.000 0.973 587 S CB 2.843 66.064 63.200 0.036 0.000 1.121 587 S HN 0.335 nan 8.310 nan 0.000 0.523 588 C N 1.133 120.424 119.300 -0.014 0.000 3.045 588 C HA 0.379 4.834 4.460 -0.008 0.000 0.338 588 C C -1.949 173.153 174.990 0.187 0.000 1.267 588 C CA -0.795 58.312 59.018 0.148 0.000 1.177 588 C CB -0.631 27.287 27.740 0.297 0.000 1.380 588 C HN 0.899 nan 8.230 nan 0.000 0.469 589 L N 3.301 124.645 121.223 0.203 0.000 2.439 589 L HA 0.350 4.685 4.340 -0.008 0.000 0.261 589 L C 1.743 178.725 176.870 0.187 0.000 1.153 589 L CA -0.212 54.731 54.840 0.172 0.000 0.808 589 L CB 1.187 43.357 42.059 0.185 0.000 1.126 589 L HN 0.798 nan 8.230 nan 0.000 0.460 590 V N -1.730 118.169 119.914 -0.026 0.000 2.944 590 V HA -0.298 3.818 4.120 -0.008 0.000 0.265 590 V C 1.556 177.536 176.094 -0.190 0.000 1.125 590 V CA 1.462 63.675 62.300 -0.145 0.000 1.145 590 V CB -1.583 30.038 31.823 -0.337 0.000 0.725 590 V HN 0.691 nan 8.190 nan 0.000 0.510 591 Y N 2.100 122.465 120.300 0.109 0.000 2.519 591 Y HA 0.460 5.012 4.550 0.003 0.000 0.287 591 Y C 2.139 178.090 175.900 0.086 0.000 1.128 591 Y CA 0.190 58.328 58.100 0.064 0.000 1.282 591 Y CB -0.888 37.600 38.460 0.047 0.000 1.027 591 Y HN 0.499 nan 8.280 nan 0.000 0.551 592 G N 0.059 109.011 108.800 0.254 0.000 2.566 592 G HA2 -0.097 3.859 3.960 -0.008 0.000 0.280 592 G HA3 -0.097 3.859 3.960 -0.008 0.000 0.280 592 G C 1.297 176.272 174.900 0.124 0.000 1.225 592 G CA 0.842 46.054 45.100 0.186 0.000 0.966 592 G HN 1.222 nan 8.290 nan 0.000 0.560 593 G N -1.903 106.928 108.800 0.052 0.000 2.396 593 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.242 593 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.242 593 G C 0.725 175.636 174.900 0.017 0.000 1.069 593 G CA 1.801 46.920 45.100 0.032 0.000 0.633 593 G HN 1.322 nan 8.290 nan 0.000 0.517 594 Q N 0.315 120.133 119.800 0.030 0.000 2.584 594 Q HA 0.436 4.771 4.340 -0.008 0.000 0.218 594 Q C 0.430 176.428 176.000 -0.004 0.000 1.079 594 Q CA 0.318 56.138 55.803 0.028 0.000 1.008 594 Q CB 0.339 29.110 28.738 0.056 0.000 1.267 594 Q HN 0.562 nan 8.270 nan 0.000 0.586 595 Q N 1.062 120.868 119.800 0.009 0.000 2.316 595 Q HA 0.491 4.826 4.340 -0.008 0.000 0.264 595 Q C -1.561 174.424 176.000 -0.025 0.000 0.987 595 Q CA -0.358 55.444 55.803 -0.001 0.000 0.852 595 Q CB 1.366 30.135 28.738 0.052 0.000 1.287 595 Q HN 0.612 nan 8.270 nan 0.000 0.448 596 M N 5.198 124.748 119.600 -0.084 0.000 2.311 596 M HA 0.490 4.965 4.480 -0.008 0.000 0.325 596 M C -1.689 174.484 176.300 -0.211 0.000 1.061 596 M CA -0.655 54.574 55.300 -0.119 0.000 0.957 596 M CB 1.277 33.776 32.600 -0.168 0.000 1.646 596 M HN 0.684 nan 8.290 nan 0.000 0.434 597 I N 5.468 125.893 120.570 -0.242 0.000 2.339 597 I HA 0.290 4.455 4.170 -0.008 0.000 0.290 597 I C -1.331 174.620 176.117 -0.275 0.000 0.994 597 I CA -0.857 60.188 61.300 -0.425 0.000 1.191 597 I CB 1.515 39.222 38.000 -0.489 0.000 1.343 597 I HN 0.539 nan 8.210 nan 0.000 0.458 598 L N 6.564 127.600 121.223 -0.312 0.000 2.294 598 L HA 0.391 4.726 4.340 -0.008 0.000 0.283 598 L C 0.147 176.966 176.870 -0.085 0.000 1.015 598 L CA -0.127 54.614 54.840 -0.165 0.000 0.831 598 L CB 1.357 43.292 42.059 -0.207 0.000 1.217 598 L HN 0.464 nan 8.230 nan 0.000 0.420 599 T N 2.401 116.988 114.554 0.056 0.000 2.806 599 T HA 0.805 5.151 4.350 -0.008 0.000 0.290 599 T C 0.488 175.373 174.700 0.309 0.000 0.966 599 T CA -0.017 62.178 62.100 0.158 0.000 1.060 599 T CB 1.472 70.389 68.868 0.081 0.000 0.927 599 T HN 0.850 nan 8.240 nan 0.000 0.485 600 G N 2.152 111.205 108.800 0.422 0.000 2.512 600 G HA2 0.510 4.466 3.960 -0.008 0.000 0.186 600 G HA3 0.510 4.466 3.960 -0.008 0.000 0.186 600 G C -1.948 172.826 174.900 -0.209 0.000 1.189 600 G CA -0.630 44.555 45.100 0.142 0.000 0.994 600 G HN 0.577 nan 8.290 nan 0.000 0.506 601 Q N -0.687 118.704 119.800 -0.681 0.000 2.553 601 Q HA 0.478 4.814 4.340 -0.008 0.000 0.293 601 Q C -0.499 175.021 176.000 -0.799 0.000 1.038 601 Q CA -0.763 54.708 55.803 -0.552 0.000 0.777 601 Q CB 2.259 30.832 28.738 -0.275 0.000 1.487 601 Q HN 0.745 nan 8.270 nan 0.000 0.426 602 N N -0.255 118.206 118.700 -0.399 0.000 2.714 602 N HA -0.195 4.541 4.740 -0.008 0.000 0.250 602 N C -1.170 174.222 175.510 -0.196 0.000 1.117 602 N CA 0.078 52.977 53.050 -0.252 0.000 0.719 602 N CB -0.909 37.452 38.487 -0.211 0.000 1.081 602 N HN 0.223 nan 8.380 nan 0.000 0.557 603 F N 1.249 121.212 119.950 0.022 0.000 2.412 603 F HA 0.397 4.920 4.527 -0.007 0.000 0.348 603 F C 1.482 177.303 175.800 0.035 0.000 1.102 603 F CA -0.476 57.539 58.000 0.025 0.000 1.196 603 F CB 1.127 40.148 39.000 0.036 0.000 1.144 603 F HN -0.043 nan 8.300 nan 0.000 0.541 604 T N -2.222 112.476 114.554 0.239 0.000 2.864 604 T HA 0.345 4.691 4.350 -0.008 0.000 0.289 604 T C 0.749 175.526 174.700 0.128 0.000 1.082 604 T CA -0.629 61.566 62.100 0.157 0.000 1.009 604 T CB 1.397 70.353 68.868 0.146 0.000 1.234 604 T HN 0.300 nan 8.240 nan 0.000 0.526 605 S N 0.195 115.955 115.700 0.099 0.000 2.399 605 S HA -0.071 4.395 4.470 -0.008 0.000 0.231 605 S C 1.761 176.401 174.600 0.068 0.000 1.022 605 S CA 0.807 59.050 58.200 0.072 0.000 0.983 605 S CB -0.360 62.873 63.200 0.055 0.000 0.803 605 S HN 0.708 nan 8.310 nan 0.000 0.480 606 E N 1.647 121.901 120.200 0.090 0.000 2.274 606 E HA 0.074 4.419 4.350 -0.008 0.000 0.194 606 E C 0.517 177.157 176.600 0.066 0.000 0.996 606 E CA 0.057 56.511 56.400 0.089 0.000 0.840 606 E CB -0.141 29.650 29.700 0.152 0.000 0.772 606 E HN 0.333 nan 8.360 nan 0.000 0.491 607 S N 1.271 117.012 115.700 0.068 0.000 2.554 607 S HA -0.027 4.438 4.470 -0.008 0.000 0.290 607 S C 0.393 175.010 174.600 0.028 0.000 1.309 607 S CA 0.744 58.978 58.200 0.058 0.000 1.047 607 S CB 0.598 63.862 63.200 0.107 0.000 0.828 607 S HN 0.068 nan 8.310 nan 0.000 0.509 608 K N 0.670 121.082 120.400 0.021 0.000 2.444 608 K HA 0.747 5.063 4.320 -0.008 0.000 0.252 608 K C -1.512 175.063 176.600 -0.042 0.000 0.993 608 K CA -0.883 55.398 56.287 -0.011 0.000 0.847 608 K CB 1.976 34.472 32.500 -0.006 0.000 1.340 608 K HN 0.314 nan 8.250 nan 0.000 0.446 609 V N 1.524 121.387 119.914 -0.085 0.000 2.686 609 V HA 0.432 4.547 4.120 -0.008 0.000 0.306 609 V C -1.053 174.931 176.094 -0.184 0.000 1.065 609 V CA -0.869 61.355 62.300 -0.126 0.000 0.894 609 V CB 1.970 33.757 31.823 -0.060 0.000 1.004 609 V HN 0.469 nan 8.190 nan 0.000 0.424 610 V N 4.371 124.032 119.914 -0.421 0.000 2.709 610 V HA 0.569 4.684 4.120 -0.008 0.000 0.308 610 V C -1.069 174.846 176.094 -0.298 0.000 1.062 610 V CA -0.622 61.452 62.300 -0.377 0.000 0.901 610 V CB 2.105 33.595 31.823 -0.555 0.000 1.003 610 V HN 0.654 nan 8.190 nan 0.000 0.425 611 F N 2.717 122.465 119.950 -0.337 0.000 2.420 611 F HA 0.723 5.246 4.527 -0.005 0.000 0.342 611 F C 0.694 176.243 175.800 -0.419 0.000 1.113 611 F CA -0.252 57.596 58.000 -0.254 0.000 1.059 611 F CB 2.071 40.917 39.000 -0.256 0.000 1.128 611 F HN 0.623 nan 8.300 nan 0.000 0.475 612 T N 0.113 114.677 114.554 0.018 0.000 2.896 612 T HA 0.667 5.012 4.350 -0.008 0.000 0.297 612 T C -1.187 173.764 174.700 0.418 0.000 1.108 612 T CA -0.897 61.273 62.100 0.116 0.000 1.004 612 T CB 2.424 71.369 68.868 0.127 0.000 1.159 612 T HN 0.627 nan 8.240 nan 0.000 0.499 613 E N 0.502 120.972 120.200 0.451 0.000 2.331 613 E HA 0.553 4.898 4.350 -0.008 0.000 0.275 613 E C -1.608 175.158 176.600 0.276 0.000 0.895 613 E CA -0.886 55.777 56.400 0.437 0.000 0.753 613 E CB 1.676 31.730 29.700 0.590 0.000 1.216 613 E HN 0.871 nan 8.360 nan 0.000 0.434 614 K N 0.522 121.042 120.400 0.201 0.000 2.556 614 K HA 0.420 4.736 4.320 -0.008 0.000 0.274 614 K C -0.476 176.190 176.600 0.109 0.000 0.966 614 K CA -0.895 55.476 56.287 0.141 0.000 0.865 614 K CB 1.442 34.009 32.500 0.111 0.000 1.444 614 K HN 0.500 nan 8.250 nan 0.000 0.433 615 T N -1.864 112.741 114.554 0.085 0.000 2.734 615 T HA -0.064 4.281 4.350 -0.008 0.000 0.314 615 T C 1.346 176.078 174.700 0.054 0.000 1.057 615 T CA 0.478 62.617 62.100 0.064 0.000 1.047 615 T CB 0.865 69.764 68.868 0.052 0.000 0.991 615 T HN 0.787 nan 8.240 nan 0.000 0.540 616 T N -0.888 113.692 114.554 0.042 0.000 3.051 616 T HA -0.089 4.256 4.350 -0.008 0.000 0.269 616 T C 1.019 175.736 174.700 0.029 0.000 1.127 616 T CA 1.202 63.323 62.100 0.034 0.000 1.107 616 T CB -0.746 68.138 68.868 0.026 0.000 0.898 616 T HN 0.818 nan 8.240 nan 0.000 0.517 617 D N -0.524 119.894 120.400 0.029 0.000 2.463 617 D HA 0.283 4.919 4.640 -0.008 0.000 0.224 617 D C 1.455 177.771 176.300 0.026 0.000 1.174 617 D CA 0.339 54.353 54.000 0.024 0.000 0.829 617 D CB -0.495 40.317 40.800 0.020 0.000 0.993 617 D HN 0.481 nan 8.370 nan 0.000 0.497 618 G N 0.430 109.249 108.800 0.033 0.000 2.199 618 G HA2 -0.320 3.636 3.960 -0.008 0.000 0.254 618 G HA3 -0.320 3.636 3.960 -0.008 0.000 0.254 618 G C 0.117 175.042 174.900 0.041 0.000 0.982 618 G CA 0.072 45.192 45.100 0.034 0.000 0.632 618 G HN 0.490 nan 8.290 nan 0.000 0.529 619 Q N 0.510 120.337 119.800 0.044 0.000 2.300 619 Q HA 0.372 4.707 4.340 -0.008 0.000 0.280 619 Q C 0.337 176.378 176.000 0.069 0.000 1.033 619 Q CA 0.283 56.115 55.803 0.049 0.000 0.903 619 Q CB 0.632 29.398 28.738 0.046 0.000 1.195 619 Q HN 0.545 nan 8.270 nan 0.000 0.386 620 Q N 3.096 122.939 119.800 0.071 0.000 2.279 620 Q HA 0.202 4.537 4.340 -0.008 0.000 0.256 620 Q C 0.268 176.336 176.000 0.113 0.000 0.937 620 Q CA -0.138 55.723 55.803 0.097 0.000 0.933 620 Q CB 0.603 29.389 28.738 0.080 0.000 1.189 620 Q HN 0.825 nan 8.270 nan 0.000 0.417 621 I N 0.789 121.457 120.570 0.162 0.000 4.082 621 I HA 0.474 4.639 4.170 -0.008 0.000 0.337 621 I C -0.672 175.613 176.117 0.280 0.000 1.352 621 I CA -0.395 61.007 61.300 0.170 0.000 1.097 621 I CB 0.368 38.454 38.000 0.142 0.000 1.048 621 I HN 0.516 nan 8.210 nan 0.000 0.393 622 W N 2.291 123.625 121.300 0.056 0.000 3.953 622 W HA 0.492 5.147 4.660 -0.008 0.000 0.286 622 W C -2.072 174.503 176.519 0.094 0.000 1.256 622 W CA -0.737 56.640 57.345 0.054 0.000 1.244 622 W CB 0.950 30.452 29.460 0.069 0.000 1.262 622 W HN 0.124 nan 8.180 nan 0.000 0.522 623 E N 6.122 126.037 120.200 -0.474 0.000 2.287 623 E HA 0.560 4.905 4.350 -0.008 0.000 0.274 623 E C -1.995 174.231 176.600 -0.623 0.000 0.896 623 E CA -0.765 55.335 56.400 -0.500 0.000 0.788 623 E CB 1.450 31.047 29.700 -0.172 0.000 1.244 623 E HN 0.443 nan 8.360 nan 0.000 0.408 624 M N 3.730 122.904 119.600 -0.710 0.000 2.271 624 M HA 0.306 4.782 4.480 -0.008 0.000 0.285 624 M C -1.551 174.606 176.300 -0.239 0.000 1.059 624 M CA -0.383 54.653 55.300 -0.440 0.000 0.940 624 M CB 2.064 34.384 32.600 -0.468 0.000 1.636 624 M HN 0.481 nan 8.290 nan 0.000 0.460 625 E N 3.009 123.118 120.200 -0.152 0.000 2.289 625 E HA 0.644 4.989 4.350 -0.008 0.000 0.278 625 E C -1.015 175.534 176.600 -0.086 0.000 1.032 625 E CA -0.324 56.015 56.400 -0.103 0.000 0.854 625 E CB 0.955 30.606 29.700 -0.081 0.000 1.046 625 E HN 0.809 nan 8.360 nan 0.000 0.409 626 A N 3.734 126.521 122.820 -0.055 0.000 2.316 626 A HA 0.322 4.638 4.320 -0.008 0.000 0.284 626 A C -0.114 177.425 177.584 -0.075 0.000 1.115 626 A CA -0.524 51.453 52.037 -0.100 0.000 0.812 626 A CB 1.082 20.027 19.000 -0.091 0.000 1.064 626 A HN 0.666 nan 8.150 nan 0.000 0.489 627 T N 1.906 116.414 114.554 -0.077 0.000 2.749 627 T HA 0.403 4.749 4.350 -0.008 0.000 0.295 627 T C 0.081 174.755 174.700 -0.044 0.000 0.936 627 T CA -0.109 61.960 62.100 -0.052 0.000 1.060 627 T CB 0.507 69.349 68.868 -0.043 0.000 0.904 627 T HN 0.392 nan 8.240 nan 0.000 0.500 628 V N 2.410 122.306 119.914 -0.031 0.000 2.509 628 V HA 0.377 4.492 4.120 -0.008 0.000 0.284 628 V C 0.931 177.025 176.094 0.000 0.000 1.047 628 V CA -0.608 61.682 62.300 -0.016 0.000 0.952 628 V CB 1.109 32.921 31.823 -0.019 0.000 0.988 628 V HN 1.051 nan 8.190 nan 0.000 0.469 629 D N 3.598 124.013 120.400 0.026 0.000 2.551 629 D HA 0.411 5.047 4.640 -0.008 0.000 0.223 629 D C 1.321 177.613 176.300 -0.014 0.000 1.144 629 D CA 0.372 54.372 54.000 0.001 0.000 1.025 629 D CB 0.255 41.053 40.800 -0.005 0.000 1.085 629 D HN 0.870 nan 8.370 nan 0.000 0.506 630 K N -0.177 120.217 120.400 -0.010 0.000 2.066 630 K HA -0.309 4.006 4.320 -0.008 0.000 0.221 630 K C 2.196 178.782 176.600 -0.022 0.000 1.056 630 K CA 3.049 59.332 56.287 -0.006 0.000 0.950 630 K CB -1.945 30.552 32.500 -0.006 0.000 0.726 630 K HN 0.911 nan 8.250 nan 0.000 0.456 631 D N -0.249 120.123 120.400 -0.047 0.000 2.156 631 D HA -0.144 4.491 4.640 -0.008 0.000 0.190 631 D C 2.357 178.595 176.300 -0.104 0.000 0.998 631 D CA 3.629 57.588 54.000 -0.068 0.000 0.842 631 D CB -1.024 39.727 40.800 -0.081 0.000 0.974 631 D HN 0.872 nan 8.370 nan 0.000 0.447 632 K N -0.405 119.874 120.400 -0.202 0.000 2.569 632 K HA 0.591 4.907 4.320 -0.008 0.000 0.193 632 K C 1.351 177.828 176.600 -0.204 0.000 1.026 632 K CA 1.137 57.217 56.287 -0.344 0.000 1.093 632 K CB -1.314 30.719 32.500 -0.779 0.000 0.849 632 K HN 0.999 nan 8.250 nan 0.000 0.509 633 S N 1.219 116.906 115.700 -0.022 0.000 2.443 633 S HA 0.500 4.965 4.470 -0.008 0.000 0.284 633 S C 0.689 175.363 174.600 0.122 0.000 1.206 633 S CA 0.174 58.443 58.200 0.115 0.000 1.074 633 S CB -0.394 62.855 63.200 0.082 0.000 0.963 633 S HN 0.921 nan 8.310 nan 0.000 0.501 634 Q N 3.599 123.513 119.800 0.189 0.000 2.189 634 Q HA 0.663 4.999 4.340 -0.008 0.000 0.193 634 Q C -1.875 174.240 176.000 0.192 0.000 1.034 634 Q CA -0.771 55.133 55.803 0.168 0.000 1.062 634 Q CB -0.812 28.040 28.738 0.190 0.000 1.118 634 Q HN 0.594 nan 8.270 nan 0.000 0.569 635 P HA 0.012 nan 4.420 nan 0.000 0.251 635 P C -0.388 177.056 177.300 0.241 0.000 1.223 635 P CA 0.941 64.150 63.100 0.182 0.000 0.796 635 P CB 0.475 32.238 31.700 0.105 0.000 1.068 636 N N -0.680 118.197 118.700 0.296 0.000 2.390 636 N HA 0.199 4.934 4.740 -0.008 0.000 0.259 636 N C -0.442 175.331 175.510 0.439 0.000 1.395 636 N CA -0.136 53.130 53.050 0.360 0.000 0.852 636 N CB 0.183 38.753 38.487 0.138 0.000 1.371 636 N HN 0.071 nan 8.380 nan 0.000 0.491 637 M N 1.410 121.232 119.600 0.369 0.000 2.298 637 M HA 0.333 4.809 4.480 -0.008 0.000 0.255 637 M C -2.021 174.259 176.300 -0.034 0.000 1.021 637 M CA -0.242 55.112 55.300 0.089 0.000 0.968 637 M CB 2.517 35.189 32.600 0.119 0.000 2.037 637 M HN -0.049 nan 8.290 nan 0.000 0.478 638 L N 3.147 124.165 121.223 -0.342 0.000 2.346 638 L HA 0.669 5.005 4.340 -0.008 0.000 0.274 638 L C -1.340 175.350 176.870 -0.300 0.000 1.007 638 L CA -0.660 54.032 54.840 -0.247 0.000 0.818 638 L CB 1.972 43.737 42.059 -0.491 0.000 1.284 638 L HN 0.511 nan 8.230 nan 0.000 0.424 639 F N 2.404 122.273 119.950 -0.134 0.000 2.388 639 F HA 0.484 5.006 4.527 -0.009 0.000 0.358 639 F C 0.034 175.765 175.800 -0.115 0.000 1.122 639 F CA -0.790 57.148 58.000 -0.103 0.000 1.056 639 F CB 1.547 40.507 39.000 -0.067 0.000 1.155 639 F HN -0.043 nan 8.300 nan 0.000 0.461 640 V N 2.025 121.908 119.914 -0.051 0.000 2.555 640 V HA 0.364 4.480 4.120 -0.008 0.000 0.302 640 V C -0.192 175.844 176.094 -0.096 0.000 1.038 640 V CA -1.189 61.058 62.300 -0.089 0.000 0.887 640 V CB 1.801 33.520 31.823 -0.173 0.000 0.991 640 V HN 0.705 nan 8.190 nan 0.000 0.434 641 E N 4.293 124.437 120.200 -0.092 0.000 2.044 641 E HA 0.355 4.700 4.350 -0.008 0.000 0.282 641 E C -0.460 176.017 176.600 -0.205 0.000 1.031 641 E CA -0.559 55.779 56.400 -0.104 0.000 0.824 641 E CB 0.696 30.355 29.700 -0.067 0.000 1.076 641 E HN 0.667 nan 8.360 nan 0.000 0.395 642 I N 7.740 128.151 120.570 -0.266 0.000 2.752 642 I HA -0.011 4.154 4.170 -0.008 0.000 0.289 642 I C -1.639 174.262 176.117 -0.361 0.000 1.197 642 I CA -1.100 59.901 61.300 -0.497 0.000 1.432 642 I CB 0.194 37.936 38.000 -0.429 0.000 1.359 642 I HN 0.463 nan 8.210 nan 0.000 0.571 643 P HA 0.120 nan 4.420 nan 0.000 0.276 643 P C -1.095 176.233 177.300 0.047 0.000 1.252 643 P CA -0.640 62.353 63.100 -0.179 0.000 0.802 643 P CB 0.584 32.157 31.700 -0.210 0.000 1.035 644 E N 0.666 120.920 120.200 0.090 0.000 2.354 644 E HA 0.090 4.435 4.350 -0.008 0.000 0.269 644 E C -0.731 175.901 176.600 0.054 0.000 1.036 644 E CA -0.617 55.839 56.400 0.094 0.000 0.876 644 E CB 0.220 29.961 29.700 0.068 0.000 1.009 644 E HN 0.327 nan 8.360 nan 0.000 0.416 645 Y N 2.785 122.831 120.300 -0.424 0.000 2.357 645 Y HA 0.028 4.573 4.550 -0.009 0.000 0.340 645 Y C 1.583 177.139 175.900 -0.573 0.000 1.260 645 Y CA -0.667 56.909 58.100 -0.874 0.000 1.425 645 Y CB 0.981 38.652 38.460 -1.314 0.000 1.326 645 Y HN 0.652 nan 8.280 nan 0.000 0.580 646 R N 1.400 120.933 120.500 -1.611 0.000 2.120 646 R HA -0.138 4.197 4.340 -0.008 0.000 0.234 646 R C -0.185 175.654 176.300 -0.768 0.000 1.123 646 R CA 1.539 57.026 56.100 -1.021 0.000 0.975 646 R CB -0.391 29.261 30.300 -1.080 0.000 0.866 646 R HN 0.483 nan 8.270 nan 0.000 0.446 647 N N 0.717 118.853 118.700 -0.940 0.000 2.524 647 N HA 0.141 4.876 4.740 -0.008 0.000 0.261 647 N C -0.941 174.382 175.510 -0.311 0.000 0.998 647 N CA -0.622 52.163 53.050 -0.441 0.000 0.915 647 N CB 1.781 40.106 38.487 -0.270 0.000 1.187 647 N HN -0.092 nan 8.380 nan 0.000 0.507 648 K N 1.288 121.426 120.400 -0.437 0.000 2.546 648 K HA 0.170 4.485 4.320 -0.008 0.000 0.198 648 K C 0.008 176.308 176.600 -0.500 0.000 1.028 648 K CA 0.300 56.298 56.287 -0.481 0.000 1.150 648 K CB 0.046 32.282 32.500 -0.438 0.000 0.876 648 K HN 0.562 nan 8.250 nan 0.000 0.508 649 H N -0.439 118.597 119.070 -0.056 0.000 2.674 649 H HA 0.167 4.717 4.556 -0.010 0.000 0.274 649 H C 0.172 175.488 175.328 -0.020 0.000 1.121 649 H CA -0.588 55.444 56.048 -0.026 0.000 1.132 649 H CB -0.262 29.491 29.762 -0.016 0.000 1.606 649 H HN 0.179 nan 8.280 nan 0.000 0.558 650 I N -0.682 119.914 120.570 0.044 0.000 2.710 650 I HA 0.073 4.238 4.170 -0.008 0.000 0.286 650 I C 0.692 176.827 176.117 0.030 0.000 1.181 650 I CA 0.272 61.592 61.300 0.032 0.000 1.430 650 I CB 0.913 38.912 38.000 -0.001 0.000 1.367 650 I HN -0.091 nan 8.210 nan 0.000 0.577 651 R N 3.643 124.162 120.500 0.032 0.000 2.432 651 R HA 0.209 4.544 4.340 -0.008 0.000 0.260 651 R C -0.348 175.967 176.300 0.025 0.000 0.935 651 R CA 0.182 56.301 56.100 0.032 0.000 1.080 651 R CB 0.392 30.710 30.300 0.030 0.000 1.155 651 R HN 0.927 nan 8.270 nan 0.000 0.531 652 T N -2.114 112.448 114.554 0.013 0.000 2.883 652 T HA 0.403 4.748 4.350 -0.008 0.000 0.301 652 T C -3.036 171.644 174.700 -0.033 0.000 1.158 652 T CA -2.367 59.735 62.100 0.003 0.000 1.007 652 T CB 2.551 71.418 68.868 -0.002 0.000 1.186 652 T HN -0.296 nan 8.240 nan 0.000 0.499 653 P HA 0.377 nan 4.420 nan 0.000 0.267 653 P C -0.999 176.201 177.300 -0.165 0.000 1.205 653 P CA -0.408 62.585 63.100 -0.178 0.000 0.765 653 P CB 0.490 32.078 31.700 -0.187 0.000 0.828 654 V N 5.149 124.931 119.914 -0.220 0.000 2.350 654 V HA 0.203 4.319 4.120 -0.008 0.000 0.285 654 V C 0.349 176.363 176.094 -0.132 0.000 1.014 654 V CA -0.659 61.521 62.300 -0.200 0.000 0.831 654 V CB 1.179 32.767 31.823 -0.393 0.000 1.000 654 V HN 0.436 nan 8.190 nan 0.000 0.433 655 K N 3.910 124.277 120.400 -0.056 0.000 2.298 655 K HA 0.591 4.906 4.320 -0.008 0.000 0.280 655 K C -0.160 176.524 176.600 0.140 0.000 1.032 655 K CA -0.124 56.175 56.287 0.019 0.000 0.958 655 K CB 1.531 34.030 32.500 -0.001 0.000 0.978 655 K HN 0.610 nan 8.250 nan 0.000 0.472 656 V N -0.551 119.522 119.914 0.265 0.000 3.076 656 V HA 0.545 4.661 4.120 -0.008 0.000 0.311 656 V C -1.103 175.211 176.094 0.367 0.000 1.346 656 V CA -1.060 61.481 62.300 0.402 0.000 1.056 656 V CB 2.038 34.273 31.823 0.686 0.000 1.093 656 V HN 0.833 nan 8.190 nan 0.000 0.468 657 N N -0.543 118.347 118.700 0.316 0.000 2.697 657 N HA 0.930 5.665 4.740 -0.008 0.000 0.272 657 N C -1.508 173.939 175.510 -0.105 0.000 1.381 657 N CA -0.277 52.816 53.050 0.072 0.000 0.797 657 N CB 2.444 40.945 38.487 0.024 0.000 1.523 657 N HN 1.008 nan 8.380 nan 0.000 0.518 658 F N -1.261 118.465 119.950 -0.374 0.000 2.703 658 F HA 0.677 5.200 4.527 -0.006 0.000 0.308 658 F C -2.028 173.584 175.800 -0.313 0.000 1.126 658 F CA -1.203 56.383 58.000 -0.690 0.000 0.959 658 F CB 0.721 38.714 39.000 -1.678 0.000 1.297 658 F HN 0.529 nan 8.300 nan 0.000 0.441 659 Y N 0.036 120.248 120.300 -0.147 0.000 2.625 659 Y HA 0.831 5.377 4.550 -0.007 0.000 0.338 659 Y C -2.064 173.863 175.900 0.045 0.000 1.123 659 Y CA -2.001 56.018 58.100 -0.134 0.000 1.046 659 Y CB 1.072 39.437 38.460 -0.158 0.000 1.299 659 Y HN 0.594 nan 8.280 nan 0.000 0.464 660 V N 3.817 123.876 119.914 0.241 0.000 2.481 660 V HA 0.487 4.602 4.120 -0.008 0.000 0.286 660 V C -0.363 175.899 176.094 0.281 0.000 1.042 660 V CA -0.705 61.715 62.300 0.201 0.000 0.928 660 V CB 1.465 33.454 31.823 0.278 0.000 0.986 660 V HN 0.818 nan 8.190 nan 0.000 0.462 661 I N 3.977 124.662 120.570 0.191 0.000 2.533 661 I HA 0.490 4.656 4.170 -0.008 0.000 0.290 661 I C -0.630 175.509 176.117 0.036 0.000 1.056 661 I CA -0.417 60.981 61.300 0.163 0.000 1.057 661 I CB 1.721 39.873 38.000 0.254 0.000 1.240 661 I HN 0.683 nan 8.210 nan 0.000 0.423 662 N N 5.550 124.210 118.700 -0.066 0.000 2.476 662 N HA 0.628 5.363 4.740 -0.008 0.000 0.257 662 N C -0.035 175.268 175.510 -0.345 0.000 0.970 662 N CA 0.127 52.995 53.050 -0.303 0.000 0.938 662 N CB 1.625 39.837 38.487 -0.459 0.000 1.144 662 N HN 0.964 nan 8.380 nan 0.000 0.500 663 G N 1.666 110.364 108.800 -0.171 0.000 2.527 663 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.227 663 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.227 663 G C 0.283 175.219 174.900 0.060 0.000 1.291 663 G CA -0.409 44.748 45.100 0.096 0.000 0.904 663 G HN 0.471 nan 8.290 nan 0.000 0.577 664 K N 1.055 121.497 120.400 0.070 0.000 2.352 664 K HA 0.117 4.433 4.320 -0.008 0.000 0.194 664 K C 2.194 178.811 176.600 0.027 0.000 1.038 664 K CA 1.274 57.589 56.287 0.047 0.000 1.023 664 K CB 0.065 32.590 32.500 0.042 0.000 0.840 664 K HN 0.717 nan 8.250 nan 0.000 0.519 665 R N -0.988 119.523 120.500 0.018 0.000 2.556 665 R HA 0.237 4.573 4.340 -0.008 0.000 0.276 665 R C 0.037 176.320 176.300 -0.029 0.000 0.931 665 R CA -0.331 55.764 56.100 -0.009 0.000 1.061 665 R CB 0.196 30.492 30.300 -0.007 0.000 1.432 665 R HN -0.209 nan 8.270 nan 0.000 0.547 666 K N 3.269 123.655 120.400 -0.024 0.000 2.142 666 K HA 0.139 4.455 4.320 -0.008 0.000 0.250 666 K C -0.412 176.163 176.600 -0.042 0.000 1.148 666 K CA -0.240 56.022 56.287 -0.042 0.000 1.040 666 K CB 0.732 33.202 32.500 -0.049 0.000 1.569 666 K HN 0.268 nan 8.250 nan 0.000 0.361 667 R N -0.400 120.065 120.500 -0.058 0.000 2.674 667 R HA 0.373 4.709 4.340 -0.008 0.000 0.266 667 R C 0.131 176.404 176.300 -0.046 0.000 1.016 667 R CA -0.701 55.377 56.100 -0.035 0.000 1.062 667 R CB 0.952 31.124 30.300 -0.215 0.000 1.142 667 R HN 0.270 nan 8.270 nan 0.000 0.517 668 S N 0.384 116.101 115.700 0.028 0.000 2.652 668 S HA 0.057 4.523 4.470 -0.008 0.000 0.267 668 S C 0.013 174.575 174.600 -0.064 0.000 1.201 668 S CA -0.733 57.469 58.200 0.004 0.000 0.996 668 S CB 0.660 63.908 63.200 0.079 0.000 1.054 668 S HN 0.700 nan 8.310 nan 0.000 0.561 669 Q N 2.203 121.959 119.800 -0.074 0.000 2.297 669 Q HA 0.317 4.653 4.340 -0.008 0.000 0.267 669 Q C -2.284 173.612 176.000 -0.174 0.000 1.006 669 Q CA -1.789 53.944 55.803 -0.117 0.000 0.896 669 Q CB 0.442 29.119 28.738 -0.101 0.000 1.186 669 Q HN 0.474 nan 8.270 nan 0.000 0.392 670 P HA -0.082 nan 4.420 nan 0.000 0.265 670 P C -1.026 175.972 177.300 -0.502 0.000 1.193 670 P CA 0.235 63.166 63.100 -0.283 0.000 0.765 670 P CB 0.779 32.353 31.700 -0.210 0.000 0.823 671 Q N 1.589 120.945 119.800 -0.741 0.000 2.301 671 Q HA 0.356 4.691 4.340 -0.008 0.000 0.267 671 Q C 0.057 175.651 176.000 -0.678 0.000 1.035 671 Q CA -0.591 54.680 55.803 -0.887 0.000 0.856 671 Q CB 1.239 29.142 28.738 -1.392 0.000 1.337 671 Q HN 0.572 nan 8.270 nan 0.000 0.450 672 H N 1.180 120.169 119.070 -0.136 0.000 2.517 672 H HA 0.438 4.989 4.556 -0.008 0.000 0.317 672 H C -0.997 174.456 175.328 0.209 0.000 1.080 672 H CA -0.187 55.877 56.048 0.027 0.000 1.301 672 H CB 0.581 30.347 29.762 0.007 0.000 1.425 672 H HN 0.425 nan 8.280 nan 0.000 0.471 673 F N 1.235 121.314 119.950 0.215 0.000 2.578 673 F HA 0.340 4.861 4.527 -0.009 0.000 0.311 673 F C -0.525 175.309 175.800 0.056 0.000 1.094 673 F CA -0.347 57.759 58.000 0.177 0.000 0.923 673 F CB 2.031 41.210 39.000 0.298 0.000 1.230 673 F HN 0.276 nan 8.300 nan 0.000 0.450 674 T N 3.982 118.195 114.554 -0.568 0.000 2.885 674 T HA 0.433 4.778 4.350 -0.008 0.000 0.285 674 T C -1.693 172.653 174.700 -0.591 0.000 1.019 674 T CA -0.326 61.518 62.100 -0.426 0.000 1.010 674 T CB 1.050 69.653 68.868 -0.442 0.000 1.022 674 T HN 0.347 nan 8.240 nan 0.000 0.466 675 Y N 1.990 122.087 120.300 -0.338 0.000 2.335 675 Y HA 0.365 4.910 4.550 -0.009 0.000 0.338 675 Y C 0.698 176.354 175.900 -0.406 0.000 0.977 675 Y CA -0.725 57.207 58.100 -0.279 0.000 1.114 675 Y CB 0.957 39.174 38.460 -0.406 0.000 1.182 675 Y HN 0.582 nan 8.280 nan 0.000 0.463 676 H N 4.812 123.893 119.070 0.018 0.000 2.463 676 H HA 0.292 4.843 4.556 -0.008 0.000 0.332 676 H C -2.228 173.087 175.328 -0.022 0.000 1.127 676 H CA -1.849 54.186 56.048 -0.021 0.000 1.238 676 H CB 1.828 31.568 29.762 -0.036 0.000 1.478 676 H HN 0.420 nan 8.280 nan 0.000 0.499 677 P HA 0.052 nan 4.420 nan 0.000 0.274 677 P C -0.118 177.217 177.300 0.058 0.000 1.260 677 P CA -0.046 63.083 63.100 0.049 0.000 0.793 677 P CB 1.311 33.042 31.700 0.051 0.000 1.048 678 V N 0.000 119.944 119.914 0.050 0.000 2.409 678 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 678 V CA 0.000 62.353 62.300 0.089 0.000 1.235 678 V CB 0.000 31.871 31.823 0.081 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556