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 3b6t_1_A DATA FIRST_RESID 393 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGTP IESAEDLSKQ DATA SEQUENCE TEIAYGTLDS GSTKEFFRRS KIAVFDKMWT YMRSAEPSVF VRTAAEGVAR DATA SEQUENCE VRKSKGKYAY LLESTMNEYI EQRKPcDTMK VGGNLDSKGY GIATPKGSSL DATA SEQUENCE GNAVNLAVLK LNEQGLLDKL KNKWWYDKGE c 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 K HA 0.000 nan 4.320 nan 0.000 0.191 393 K C 0.000 176.611 176.600 0.018 0.000 0.988 393 K CA 0.000 56.289 56.287 0.003 0.000 0.838 393 K CB 0.000 32.508 32.500 0.014 0.000 1.064 394 T N 2.734 117.301 114.554 0.022 0.000 2.784 394 T HA 0.169 4.521 4.350 0.003 0.000 0.291 394 T C -0.141 174.565 174.700 0.010 0.000 0.942 394 T CA -0.031 62.092 62.100 0.039 0.000 1.161 394 T CB 0.915 69.802 68.868 0.031 0.000 0.885 394 T HN 0.043 nan 8.240 nan 0.000 0.534 395 V N 5.592 125.508 119.914 0.003 0.000 2.493 395 V HA 0.014 4.136 4.120 0.003 0.000 0.292 395 V C 0.588 176.668 176.094 -0.024 0.000 1.016 395 V CA -0.173 62.056 62.300 -0.118 0.000 1.097 395 V CB 0.382 31.926 31.823 -0.465 0.000 0.947 395 V HN 0.656 nan 8.190 nan 0.000 0.479 396 V N 6.873 126.754 119.914 -0.054 0.000 2.372 396 V HA 0.199 4.320 4.120 0.003 0.000 0.261 396 V C 0.167 176.238 176.094 -0.038 0.000 1.055 396 V CA -0.425 61.863 62.300 -0.021 0.000 0.930 396 V CB 1.069 32.876 31.823 -0.027 0.000 1.031 396 V HN 0.584 nan 8.190 nan 0.000 0.479 397 V N 4.297 124.219 119.914 0.014 0.000 2.385 397 V HA 0.260 4.382 4.120 0.003 0.000 0.269 397 V C 0.658 176.732 176.094 -0.034 0.000 1.043 397 V CA -0.007 62.288 62.300 -0.009 0.000 0.906 397 V CB 1.427 33.278 31.823 0.047 0.000 0.995 397 V HN 0.904 nan 8.190 nan 0.000 0.467 398 T N 4.161 118.677 114.554 -0.064 0.000 2.845 398 T HA 0.548 4.900 4.350 0.003 0.000 0.288 398 T C -0.131 174.507 174.700 -0.104 0.000 0.980 398 T CA 0.159 62.211 62.100 -0.081 0.000 1.071 398 T CB 1.097 69.920 68.868 -0.076 0.000 0.941 398 T HN 0.918 nan 8.240 nan 0.000 0.487 399 T N 3.398 117.869 114.554 -0.139 0.000 2.731 399 T HA 0.678 5.030 4.350 0.003 0.000 0.300 399 T C -1.721 172.858 174.700 -0.203 0.000 1.283 399 T CA -0.636 61.364 62.100 -0.166 0.000 1.005 399 T CB 1.168 69.933 68.868 -0.171 0.000 1.420 399 T HN 0.647 nan 8.240 nan 0.000 0.503 400 I N 1.514 121.954 120.570 -0.216 0.000 2.730 400 I HA 0.567 4.738 4.170 0.003 0.000 0.298 400 I C -1.234 174.788 176.117 -0.158 0.000 1.089 400 I CA -1.261 59.897 61.300 -0.238 0.000 1.041 400 I CB 1.644 39.389 38.000 -0.425 0.000 1.235 400 I HN 0.571 nan 8.210 nan 0.000 0.423 401 L N 6.213 127.366 121.223 -0.118 0.000 2.385 401 L HA 0.366 4.708 4.340 0.003 0.000 0.281 401 L C -0.690 176.179 176.870 -0.001 0.000 1.106 401 L CA 0.328 55.134 54.840 -0.057 0.000 0.856 401 L CB 0.154 42.192 42.059 -0.034 0.000 1.186 401 L HN 0.497 nan 8.230 nan 0.000 0.453 402 E N 1.893 122.117 120.200 0.040 0.000 2.343 402 E HA 0.287 4.639 4.350 0.003 0.000 0.288 402 E C -1.298 175.345 176.600 0.072 0.000 0.907 402 E CA -0.316 56.166 56.400 0.138 0.000 0.792 402 E CB 1.586 31.453 29.700 0.279 0.000 1.275 402 E HN 0.379 nan 8.360 nan 0.000 0.402 403 S N 5.223 120.892 115.700 -0.052 0.000 2.565 403 S HA 0.361 4.833 4.470 0.003 0.000 0.274 403 S C -1.978 172.146 174.600 -0.794 0.000 1.309 403 S CA -1.005 56.996 58.200 -0.332 0.000 1.043 403 S CB 1.056 64.182 63.200 -0.123 0.000 0.939 403 S HN 0.450 nan 8.310 nan 0.000 0.504 404 P HA 0.221 nan 4.420 nan 0.000 0.248 404 P C -0.380 176.393 177.300 -0.878 0.000 1.708 404 P CA -0.089 62.296 63.100 -1.191 0.000 1.062 404 P CB -0.149 30.637 31.700 -1.522 0.000 1.562 405 Y N -0.389 119.681 120.300 -0.383 0.000 2.230 405 Y HA 0.105 4.657 4.550 0.004 0.000 0.294 405 Y C 1.351 177.084 175.900 -0.278 0.000 1.120 405 Y CA 0.687 58.658 58.100 -0.215 0.000 1.129 405 Y CB 0.065 38.490 38.460 -0.058 0.000 1.040 405 Y HN -0.254 nan 8.280 nan 0.000 0.519 406 V N 1.586 121.454 119.914 -0.077 0.000 2.567 406 V HA 0.360 4.482 4.120 0.003 0.000 0.298 406 V C -0.747 175.295 176.094 -0.088 0.000 1.047 406 V CA -0.850 61.382 62.300 -0.114 0.000 0.880 406 V CB 1.561 33.305 31.823 -0.132 0.000 1.009 406 V HN 0.114 nan 8.190 nan 0.000 0.429 407 M N 4.795 124.353 119.600 -0.069 0.000 2.457 407 M HA 0.620 5.102 4.480 0.003 0.000 0.300 407 M C -0.721 175.608 176.300 0.049 0.000 1.141 407 M CA -0.796 54.489 55.300 -0.025 0.000 0.901 407 M CB 2.389 34.955 32.600 -0.057 0.000 1.687 407 M HN 0.356 nan 8.290 nan 0.000 0.449 408 M N 2.639 122.234 119.600 -0.009 0.000 2.303 408 M HA 0.180 4.661 4.480 0.003 0.000 0.350 408 M C 0.025 176.306 176.300 -0.033 0.000 1.518 408 M CA 0.608 55.821 55.300 -0.145 0.000 1.070 408 M CB -0.639 31.651 32.600 -0.516 0.000 1.910 408 M HN 0.546 nan 8.290 nan 0.000 0.458 409 K N 2.290 122.707 120.400 0.027 0.000 2.230 409 K HA 0.115 4.437 4.320 0.003 0.000 0.253 409 K C 1.461 178.176 176.600 0.192 0.000 1.008 409 K CA 0.363 56.711 56.287 0.102 0.000 0.910 409 K CB 0.480 33.030 32.500 0.083 0.000 0.994 409 K HN 0.685 nan 8.250 nan 0.000 0.495 410 K N 1.221 121.708 120.400 0.146 0.000 2.032 410 K HA -0.175 4.147 4.320 0.003 0.000 0.209 410 K C 1.403 178.049 176.600 0.078 0.000 1.048 410 K CA 2.180 58.545 56.287 0.130 0.000 0.927 410 K CB -0.653 31.896 32.500 0.082 0.000 0.712 410 K HN 0.605 nan 8.250 nan 0.000 0.441 411 N N 0.833 119.557 118.700 0.039 0.000 2.389 411 N HA 0.024 4.766 4.740 0.003 0.000 0.237 411 N C 1.022 176.486 175.510 -0.076 0.000 1.148 411 N CA 0.335 53.364 53.050 -0.035 0.000 0.854 411 N CB -0.602 37.873 38.487 -0.019 0.000 1.115 411 N HN 0.785 nan 8.380 nan 0.000 0.492 412 H N -1.429 117.617 119.070 -0.040 0.000 2.456 412 H HA 0.041 4.599 4.556 0.003 0.000 0.296 412 H C 1.219 176.503 175.328 -0.073 0.000 1.079 412 H CA 1.325 57.324 56.048 -0.081 0.000 1.322 412 H CB -0.015 29.685 29.762 -0.103 0.000 1.388 412 H HN 0.316 nan 8.280 nan 0.000 0.538 413 E N 0.086 119.987 120.200 -0.498 0.000 2.204 413 E HA -0.098 4.254 4.350 0.003 0.000 0.195 413 E C 1.143 177.666 176.600 -0.128 0.000 0.990 413 E CA 0.907 57.142 56.400 -0.275 0.000 0.821 413 E CB 0.069 29.602 29.700 -0.279 0.000 0.750 413 E HN 0.531 nan 8.360 nan 0.000 0.477 414 M N 0.238 119.770 119.600 -0.113 0.000 2.428 414 M HA 0.195 4.677 4.480 0.003 0.000 0.239 414 M C 0.256 176.526 176.300 -0.051 0.000 1.121 414 M CA 0.308 55.567 55.300 -0.068 0.000 1.019 414 M CB 0.096 32.660 32.600 -0.060 0.000 1.485 414 M HN -0.039 nan 8.290 nan 0.000 0.484 415 L N -0.134 121.056 121.223 -0.054 0.000 2.334 415 L HA 0.435 4.777 4.340 0.003 0.000 0.272 415 L C -0.085 176.750 176.870 -0.058 0.000 1.020 415 L CA -0.542 54.267 54.840 -0.050 0.000 0.812 415 L CB 1.678 43.706 42.059 -0.052 0.000 1.264 415 L HN -0.009 nan 8.230 nan 0.000 0.439 416 E N -0.037 120.130 120.200 -0.054 0.000 2.238 416 E HA 0.601 4.953 4.350 0.003 0.000 0.267 416 E C 0.132 176.701 176.600 -0.053 0.000 0.887 416 E CA 0.364 56.736 56.400 -0.046 0.000 0.769 416 E CB 1.942 31.625 29.700 -0.029 0.000 1.187 416 E HN 0.742 nan 8.360 nan 0.000 0.416 417 G N 3.128 111.905 108.800 -0.038 0.000 2.512 417 G HA2 -0.330 3.632 3.960 0.003 0.000 0.254 417 G HA3 -0.330 3.632 3.960 0.003 0.000 0.254 417 G C 0.448 175.358 174.900 0.017 0.000 1.199 417 G CA 0.171 45.268 45.100 -0.006 0.000 0.941 417 G HN 0.611 nan 8.290 nan 0.000 0.569 418 N N 1.500 120.225 118.700 0.041 0.000 2.494 418 N HA 0.025 4.767 4.740 0.003 0.000 0.182 418 N C 1.711 177.275 175.510 0.091 0.000 1.076 418 N CA 1.157 54.299 53.050 0.152 0.000 0.908 418 N CB -0.049 38.479 38.487 0.069 0.000 0.967 418 N HN 0.578 nan 8.380 nan 0.000 0.449 419 E N 0.810 121.002 120.200 -0.013 0.000 2.418 419 E HA -0.021 4.331 4.350 0.003 0.000 0.197 419 E C 1.417 177.952 176.600 -0.110 0.000 1.026 419 E CA 0.177 56.560 56.400 -0.028 0.000 0.862 419 E CB 0.017 29.704 29.700 -0.022 0.000 0.799 419 E HN 0.427 nan 8.360 nan 0.000 0.518 420 R N -0.207 120.110 120.500 -0.305 0.000 2.237 420 R HA -0.057 4.284 4.340 0.003 0.000 0.219 420 R C 0.182 176.159 176.300 -0.538 0.000 1.080 420 R CA 0.700 56.505 56.100 -0.493 0.000 0.995 420 R CB 0.004 29.828 30.300 -0.793 0.000 0.875 420 R HN 0.095 nan 8.270 nan 0.000 0.462 421 Y N 0.513 120.827 120.300 0.024 0.000 2.446 421 Y HA 0.315 4.866 4.550 0.002 0.000 0.338 421 Y C 0.089 175.988 175.900 -0.002 0.000 1.055 421 Y CA -1.534 56.562 58.100 -0.006 0.000 1.101 421 Y CB 1.360 39.809 38.460 -0.018 0.000 1.221 421 Y HN 0.003 nan 8.280 nan 0.000 0.460 422 E N 0.229 120.497 120.200 0.114 0.000 2.429 422 E HA 0.879 5.231 4.350 0.003 0.000 0.276 422 E C -0.606 175.792 176.600 -0.337 0.000 0.953 422 E CA -1.270 55.122 56.400 -0.014 0.000 0.787 422 E CB 2.733 32.511 29.700 0.129 0.000 1.307 422 E HN 0.880 nan 8.360 nan 0.000 0.458 423 G N -0.062 108.266 108.800 -0.788 0.000 2.362 423 G HA2 -0.118 3.843 3.960 0.003 0.000 0.288 423 G HA3 -0.118 3.843 3.960 0.003 0.000 0.288 423 G C -0.563 173.507 174.900 -1.384 0.000 1.305 423 G CA -0.319 43.807 45.100 -1.624 0.000 0.910 423 G HN 0.590 nan 8.290 nan 0.000 0.518 424 Y N 0.004 119.460 120.300 -1.407 0.000 2.069 424 Y HA -0.214 4.337 4.550 0.001 0.000 0.278 424 Y C 3.049 178.869 175.900 -0.133 0.000 1.175 424 Y CA 3.311 61.142 58.100 -0.448 0.000 1.134 424 Y CB -0.487 38.041 38.460 0.114 0.000 0.965 424 Y HN 0.530 nan 8.280 nan 0.000 0.498 425 C N -1.140 118.253 119.300 0.155 0.000 2.446 425 C HA -0.067 4.395 4.460 0.003 0.000 0.279 425 C C 2.757 177.696 174.990 -0.084 0.000 1.366 425 C CA 0.701 59.750 59.018 0.052 0.000 1.763 425 C CB -1.149 26.646 27.740 0.092 0.000 1.929 425 C HN 0.512 nan 8.230 nan 0.000 0.509 426 V N 1.388 121.240 119.914 -0.104 0.000 2.295 426 V HA -0.203 3.919 4.120 0.003 0.000 0.246 426 V C 2.118 178.203 176.094 -0.016 0.000 1.049 426 V CA 2.250 64.526 62.300 -0.040 0.000 1.024 426 V CB -0.659 31.148 31.823 -0.026 0.000 0.648 426 V HN 0.442 nan 8.190 nan 0.000 0.447 427 D N -0.101 120.270 120.400 -0.048 0.000 2.097 427 D HA -0.139 4.503 4.640 0.003 0.000 0.195 427 D C 1.946 178.196 176.300 -0.084 0.000 0.989 427 D CA 1.082 55.085 54.000 0.004 0.000 0.827 427 D CB -0.407 40.467 40.800 0.123 0.000 0.966 427 D HN 0.318 nan 8.370 nan 0.000 0.456 428 L N 0.930 122.033 121.223 -0.199 0.000 2.046 428 L HA -0.090 4.252 4.340 0.003 0.000 0.208 428 L C 2.094 178.834 176.870 -0.215 0.000 1.077 428 L CA 1.682 56.370 54.840 -0.253 0.000 0.747 428 L CB -0.828 41.000 42.059 -0.385 0.000 0.896 428 L HN -0.014 nan 8.230 nan 0.000 0.432 429 A N -0.374 122.317 122.820 -0.215 0.000 1.883 429 A HA -0.203 4.119 4.320 0.003 0.000 0.217 429 A C 2.489 179.823 177.584 -0.416 0.000 1.186 429 A CA 2.199 54.037 52.037 -0.332 0.000 0.624 429 A CB -1.312 17.478 19.000 -0.350 0.000 0.822 429 A HN 0.588 nan 8.150 nan 0.000 0.444 430 A N -0.572 122.141 122.820 -0.178 0.000 1.908 430 A HA -0.194 4.128 4.320 0.003 0.000 0.218 430 A C 1.962 179.493 177.584 -0.088 0.000 1.181 430 A CA 1.837 53.852 52.037 -0.036 0.000 0.627 430 A CB -0.468 18.585 19.000 0.087 0.000 0.818 430 A HN 0.507 nan 8.150 nan 0.000 0.445 431 E N -0.270 119.882 120.200 -0.079 0.000 2.106 431 E HA -0.110 4.242 4.350 0.003 0.000 0.192 431 E C 1.990 178.576 176.600 -0.024 0.000 0.984 431 E CA 1.015 57.405 56.400 -0.015 0.000 0.806 431 E CB -0.349 29.348 29.700 -0.005 0.000 0.750 431 E HN 0.743 nan 8.360 nan 0.000 0.458 432 I N 1.057 121.544 120.570 -0.138 0.000 2.286 432 I HA -0.206 3.966 4.170 0.003 0.000 0.245 432 I C 2.491 178.374 176.117 -0.390 0.000 1.104 432 I CA 0.847 62.054 61.300 -0.153 0.000 1.397 432 I CB -0.280 37.661 38.000 -0.099 0.000 1.072 432 I HN -0.018 nan 8.210 nan 0.000 0.417 433 A N 1.266 123.687 122.820 -0.665 0.000 1.865 433 A HA -0.305 4.016 4.320 0.003 0.000 0.217 433 A C 2.630 179.858 177.584 -0.594 0.000 1.191 433 A CA 2.794 54.161 52.037 -1.118 0.000 0.623 433 A CB -1.066 17.540 19.000 -0.657 0.000 0.826 433 A HN 0.360 nan 8.150 nan 0.000 0.444 434 K N -1.036 119.189 120.400 -0.291 0.000 2.103 434 K HA -0.222 4.100 4.320 0.003 0.000 0.207 434 K C 1.977 178.427 176.600 -0.250 0.000 1.048 434 K CA 1.987 58.145 56.287 -0.215 0.000 0.930 434 K CB -1.108 31.290 32.500 -0.170 0.000 0.716 434 K HN 0.805 nan 8.250 nan 0.000 0.444 435 H N -1.498 117.463 119.070 -0.181 0.000 2.497 435 H HA 0.088 4.645 4.556 0.002 0.000 0.282 435 H C 1.901 177.162 175.328 -0.112 0.000 1.003 435 H CA 1.294 57.272 56.048 -0.118 0.000 1.307 435 H CB 0.137 29.842 29.762 -0.094 0.000 1.437 435 H HN 0.542 nan 8.280 nan 0.000 0.544 436 C N -0.214 119.035 119.300 -0.085 0.000 2.673 436 C HA 0.258 4.719 4.460 0.003 0.000 0.264 436 C C 1.532 176.501 174.990 -0.034 0.000 1.304 436 C CA 0.503 59.504 59.018 -0.029 0.000 1.727 436 C CB -0.495 27.299 27.740 0.090 0.000 1.932 436 C HN 0.756 nan 8.230 nan 0.000 0.563 437 G N 2.123 110.836 108.800 -0.144 0.000 2.350 437 G HA2 -0.240 3.721 3.960 0.003 0.000 0.298 437 G HA3 -0.240 3.721 3.960 0.003 0.000 0.298 437 G C -0.331 174.585 174.900 0.027 0.000 1.037 437 G CA 0.590 45.646 45.100 -0.074 0.000 1.074 437 G HN 0.715 nan 8.290 nan 0.000 0.511 438 F N -1.969 118.013 119.950 0.054 0.000 2.556 438 F HA 0.960 5.490 4.527 0.004 0.000 0.327 438 F C 0.025 175.908 175.800 0.137 0.000 1.059 438 F CA -1.872 56.172 58.000 0.074 0.000 0.953 438 F CB 0.827 39.863 39.000 0.060 0.000 1.227 438 F HN 0.381 nan 8.300 nan 0.000 0.478 439 K N 1.304 121.934 120.400 0.385 0.000 2.144 439 K HA 0.684 5.006 4.320 0.003 0.000 0.270 439 K C -1.590 175.287 176.600 0.462 0.000 1.005 439 K CA -0.011 56.467 56.287 0.319 0.000 0.932 439 K CB 0.509 33.084 32.500 0.125 0.000 1.021 439 K HN 1.065 nan 8.250 nan 0.000 0.462 440 Y N -1.882 118.543 120.300 0.208 0.000 2.597 440 Y HA 0.685 5.237 4.550 0.003 0.000 0.340 440 Y C -0.603 175.355 175.900 0.097 0.000 1.097 440 Y CA -1.483 56.721 58.100 0.173 0.000 1.037 440 Y CB 1.803 40.444 38.460 0.302 0.000 1.305 440 Y HN 0.532 nan 8.280 nan 0.000 0.463 441 K N 3.266 123.752 120.400 0.144 0.000 2.450 441 K HA 0.522 4.844 4.320 0.003 0.000 0.257 441 K C -1.518 175.174 176.600 0.153 0.000 0.953 441 K CA -0.634 55.693 56.287 0.068 0.000 0.844 441 K CB 1.097 33.615 32.500 0.031 0.000 1.103 441 K HN 0.868 nan 8.250 nan 0.000 0.429 442 L N 3.222 124.546 121.223 0.167 0.000 2.410 442 L HA 0.236 4.577 4.340 0.003 0.000 0.273 442 L C -0.039 176.848 176.870 0.027 0.000 1.152 442 L CA 0.171 55.069 54.840 0.097 0.000 0.855 442 L CB 1.037 43.142 42.059 0.077 0.000 1.129 442 L HN 0.620 nan 8.230 nan 0.000 0.463 443 T N 3.730 118.253 114.554 -0.052 0.000 2.921 443 T HA 0.472 4.824 4.350 0.003 0.000 0.297 443 T C -0.312 174.314 174.700 -0.122 0.000 1.013 443 T CA -0.517 61.555 62.100 -0.047 0.000 0.990 443 T CB 1.776 70.637 68.868 -0.011 0.000 1.023 443 T HN 0.161 nan 8.240 nan 0.000 0.447 444 I N 2.931 123.431 120.570 -0.117 0.000 2.371 444 I HA 0.204 4.376 4.170 0.003 0.000 0.290 444 I C 1.011 177.078 176.117 -0.084 0.000 1.028 444 I CA -0.767 60.451 61.300 -0.137 0.000 1.345 444 I CB 1.026 38.961 38.000 -0.109 0.000 1.407 444 I HN 0.413 nan 8.210 nan 0.000 0.501 445 V N 7.667 127.521 119.914 -0.100 0.000 2.625 445 V HA -0.035 4.087 4.120 0.003 0.000 0.305 445 V C 1.627 177.694 176.094 -0.045 0.000 1.055 445 V CA 1.051 63.307 62.300 -0.074 0.000 1.209 445 V CB 0.934 32.694 31.823 -0.104 0.000 0.877 445 V HN 1.047 nan 8.190 nan 0.000 0.489 446 G N 4.856 113.644 108.800 -0.020 0.000 2.422 446 G HA2 -0.216 3.746 3.960 0.003 0.000 0.218 446 G HA3 -0.216 3.746 3.960 0.003 0.000 0.218 446 G C 0.865 175.763 174.900 -0.004 0.000 1.146 446 G CA 0.881 45.977 45.100 -0.006 0.000 0.769 446 G HN 1.005 nan 8.290 nan 0.000 0.547 447 D N -1.181 119.218 120.400 -0.001 0.000 2.339 447 D HA 0.235 4.877 4.640 0.003 0.000 0.217 447 D C 1.696 177.994 176.300 -0.003 0.000 1.050 447 D CA 0.583 54.586 54.000 0.006 0.000 0.856 447 D CB -0.473 40.340 40.800 0.022 0.000 0.922 447 D HN 0.494 nan 8.370 nan 0.000 0.518 448 G N 0.090 108.872 108.800 -0.030 0.000 2.159 448 G HA2 -0.305 3.657 3.960 0.003 0.000 0.256 448 G HA3 -0.305 3.657 3.960 0.003 0.000 0.256 448 G C 0.043 174.900 174.900 -0.072 0.000 0.977 448 G CA 0.366 45.437 45.100 -0.049 0.000 0.652 448 G HN 0.506 nan 8.290 nan 0.000 0.531 449 K N -1.229 119.133 120.400 -0.063 0.000 2.208 449 K HA 0.647 4.969 4.320 0.003 0.000 0.247 449 K C 0.626 177.163 176.600 -0.105 0.000 0.953 449 K CA -1.093 55.180 56.287 -0.023 0.000 0.837 449 K CB 1.284 33.830 32.500 0.077 0.000 1.131 449 K HN 0.005 nan 8.250 nan 0.000 0.431 450 Y N 0.805 121.143 120.300 0.064 0.000 2.109 450 Y HA 0.006 4.557 4.550 0.003 0.000 0.285 450 Y C 1.172 177.136 175.900 0.107 0.000 1.131 450 Y CA 1.357 59.496 58.100 0.064 0.000 1.121 450 Y CB 0.372 38.871 38.460 0.065 0.000 0.987 450 Y HN 0.798 nan 8.280 nan 0.000 0.495 451 G N -0.796 108.190 108.800 0.310 0.000 2.163 451 G HA2 0.461 4.423 3.960 0.003 0.000 0.191 451 G HA3 0.461 4.423 3.960 0.003 0.000 0.191 451 G C -1.713 173.415 174.900 0.380 0.000 1.517 451 G CA -0.499 44.803 45.100 0.338 0.000 1.024 451 G HN 0.432 nan 8.290 nan 0.000 0.664 452 A N 2.668 125.653 122.820 0.274 0.000 2.498 452 A HA 0.945 5.267 4.320 0.003 0.000 0.298 452 A C -0.143 177.251 177.584 -0.317 0.000 1.075 452 A CA -0.855 51.202 52.037 0.032 0.000 0.714 452 A CB 1.793 20.790 19.000 -0.006 0.000 1.299 452 A HN 0.833 nan 8.150 nan 0.000 0.407 453 R N 1.238 121.252 120.500 -0.811 0.000 2.265 453 R HA 0.215 4.557 4.340 0.003 0.000 0.319 453 R C -1.179 174.853 176.300 -0.447 0.000 1.006 453 R CA -0.520 54.981 56.100 -0.999 0.000 0.880 453 R CB 0.753 30.231 30.300 -1.369 0.000 1.077 453 R HN 0.812 nan 8.270 nan 0.000 0.454 454 D N 3.157 123.378 120.400 -0.299 0.000 2.358 454 D HA 0.030 4.672 4.640 0.003 0.000 0.258 454 D C 0.593 176.799 176.300 -0.157 0.000 1.223 454 D CA 0.193 54.093 54.000 -0.166 0.000 0.886 454 D CB 1.450 42.185 40.800 -0.109 0.000 1.120 454 D HN 0.669 nan 8.370 nan 0.000 0.482 455 A N 4.050 126.796 122.820 -0.125 0.000 2.168 455 A HA -0.118 4.204 4.320 0.003 0.000 0.215 455 A C 1.561 179.107 177.584 -0.063 0.000 1.152 455 A CA 0.836 52.816 52.037 -0.096 0.000 0.716 455 A CB 0.110 19.067 19.000 -0.072 0.000 0.794 455 A HN 0.508 nan 8.150 nan 0.000 0.465 456 D N -1.282 119.084 120.400 -0.057 0.000 2.129 456 D HA -0.051 4.591 4.640 0.003 0.000 0.220 456 D C 1.936 178.209 176.300 -0.044 0.000 0.988 456 D CA 1.893 55.868 54.000 -0.041 0.000 0.904 456 D CB -0.328 40.452 40.800 -0.033 0.000 1.018 456 D HN 0.194 nan 8.370 nan 0.000 0.444 457 T N -0.884 113.640 114.554 -0.050 0.000 3.072 457 T HA -0.074 4.278 4.350 0.003 0.000 0.266 457 T C 0.491 175.163 174.700 -0.047 0.000 1.127 457 T CA 0.716 62.789 62.100 -0.044 0.000 1.107 457 T CB -0.159 68.683 68.868 -0.042 0.000 0.910 457 T HN 0.048 nan 8.240 nan 0.000 0.513 458 K N 0.019 120.372 120.400 -0.079 0.000 3.274 458 K HA -0.120 4.202 4.320 0.003 0.000 0.300 458 K C -0.513 176.029 176.600 -0.097 0.000 1.230 458 K CA 0.454 56.682 56.287 -0.097 0.000 0.884 458 K CB -2.212 30.269 32.500 -0.032 0.000 1.242 458 K HN 0.535 nan 8.250 nan 0.000 0.467 459 I N 0.765 121.280 120.570 -0.091 0.000 2.321 459 I HA 0.198 4.370 4.170 0.003 0.000 0.291 459 I C 0.352 176.442 176.117 -0.044 0.000 0.998 459 I CA -0.845 60.469 61.300 0.024 0.000 1.227 459 I CB 0.638 38.644 38.000 0.011 0.000 1.368 459 I HN 0.043 nan 8.210 nan 0.000 0.466 460 W N 6.900 128.341 121.300 0.234 0.000 2.417 460 W HA -0.000 4.661 4.660 0.003 0.000 0.332 460 W C 0.761 177.409 176.519 0.216 0.000 1.413 460 W CA -0.104 57.352 57.345 0.186 0.000 1.299 460 W CB -0.137 29.378 29.460 0.091 0.000 1.304 460 W HN 0.557 nan 8.180 nan 0.000 0.565 461 N N 2.214 121.107 118.700 0.323 0.000 2.643 461 N HA 0.766 5.508 4.740 0.003 0.000 0.305 461 N C 0.730 176.380 175.510 0.232 0.000 1.283 461 N CA 0.009 53.195 53.050 0.227 0.000 0.946 461 N CB -0.217 38.341 38.487 0.119 0.000 1.149 461 N HN 0.640 nan 8.380 nan 0.000 0.600 462 G N -0.818 108.067 108.800 0.141 0.000 2.641 462 G HA2 -0.307 3.655 3.960 0.003 0.000 0.254 462 G HA3 -0.307 3.655 3.960 0.003 0.000 0.254 462 G C 0.618 175.556 174.900 0.063 0.000 1.315 462 G CA 0.557 45.711 45.100 0.091 0.000 0.907 462 G HN 0.666 nan 8.290 nan 0.000 0.572 463 M N -0.329 119.277 119.600 0.010 0.000 2.296 463 M HA -0.055 4.427 4.480 0.003 0.000 0.265 463 M C 2.687 178.968 176.300 -0.032 0.000 1.064 463 M CA 1.615 56.897 55.300 -0.029 0.000 1.109 463 M CB -0.432 32.131 32.600 -0.063 0.000 1.396 463 M HN 0.361 nan 8.290 nan 0.000 0.430 464 V N 0.297 120.215 119.914 0.008 0.000 2.270 464 V HA -0.163 3.959 4.120 0.003 0.000 0.245 464 V C 2.648 178.676 176.094 -0.110 0.000 1.043 464 V CA 2.229 64.470 62.300 -0.097 0.000 1.014 464 V CB -1.703 30.084 31.823 -0.061 0.000 0.645 464 V HN 0.582 nan 8.190 nan 0.000 0.447 465 G N -0.130 108.741 108.800 0.117 0.000 2.476 465 G HA2 -0.277 3.685 3.960 0.003 0.000 0.218 465 G HA3 -0.277 3.685 3.960 0.003 0.000 0.218 465 G C 1.413 176.397 174.900 0.140 0.000 1.164 465 G CA 1.090 46.321 45.100 0.219 0.000 0.768 465 G HN 0.603 nan 8.290 nan 0.000 0.560 466 E N -0.185 120.067 120.200 0.086 0.000 2.118 466 E HA -0.128 4.224 4.350 0.003 0.000 0.195 466 E C 2.495 179.066 176.600 -0.049 0.000 0.992 466 E CA 0.695 57.119 56.400 0.039 0.000 0.804 466 E CB -0.194 29.508 29.700 0.003 0.000 0.741 466 E HN 0.287 nan 8.360 nan 0.000 0.458 467 L N 0.462 121.608 121.223 -0.128 0.000 2.056 467 L HA -0.132 4.210 4.340 0.003 0.000 0.207 467 L C 2.394 179.108 176.870 -0.261 0.000 1.078 467 L CA 1.123 55.848 54.840 -0.192 0.000 0.749 467 L CB -0.725 41.186 42.059 -0.247 0.000 0.901 467 L HN -0.016 nan 8.230 nan 0.000 0.433 468 V N -1.556 118.120 119.914 -0.396 0.000 2.407 468 V HA -0.287 3.835 4.120 0.003 0.000 0.248 468 V C 1.796 177.520 176.094 -0.616 0.000 1.055 468 V CA 1.489 63.409 62.300 -0.633 0.000 1.049 468 V CB -0.679 30.591 31.823 -0.921 0.000 0.662 468 V HN 0.389 nan 8.190 nan 0.000 0.455 469 Y N 0.170 120.454 120.300 -0.027 0.000 2.468 469 Y HA 0.474 5.025 4.550 0.003 0.000 0.268 469 Y C 1.853 177.739 175.900 -0.023 0.000 1.177 469 Y CA -0.073 58.022 58.100 -0.009 0.000 1.265 469 Y CB -0.341 38.128 38.460 0.015 0.000 1.103 469 Y HN 0.294 nan 8.280 nan 0.000 0.522 470 G N 0.462 109.263 108.800 0.001 0.000 2.179 470 G HA2 -0.321 3.641 3.960 0.003 0.000 0.257 470 G HA3 -0.321 3.641 3.960 0.003 0.000 0.257 470 G C 1.310 176.212 174.900 0.003 0.000 1.010 470 G CA 0.546 45.637 45.100 -0.016 0.000 0.736 470 G HN 0.270 nan 8.290 nan 0.000 0.513 471 K N -0.476 119.938 120.400 0.024 0.000 2.296 471 K HA 0.409 4.730 4.320 0.003 0.000 0.200 471 K C 1.314 177.908 176.600 -0.011 0.000 1.048 471 K CA 1.262 57.561 56.287 0.020 0.000 0.966 471 K CB 0.242 32.772 32.500 0.051 0.000 0.754 471 K HN 0.973 nan 8.250 nan 0.000 0.466 472 A N 0.783 123.581 122.820 -0.036 0.000 2.423 472 A HA 0.412 4.733 4.320 0.003 0.000 0.304 472 A C -0.229 177.303 177.584 -0.086 0.000 1.104 472 A CA -0.672 51.331 52.037 -0.057 0.000 0.757 472 A CB 1.243 20.206 19.000 -0.062 0.000 1.313 472 A HN -0.084 nan 8.150 nan 0.000 0.423 473 D N -0.170 120.167 120.400 -0.104 0.000 2.301 473 D HA 0.182 4.823 4.640 0.003 0.000 0.206 473 D C 0.105 176.306 176.300 -0.165 0.000 0.979 473 D CA 1.249 55.165 54.000 -0.140 0.000 0.874 473 D CB 0.619 41.317 40.800 -0.170 0.000 0.968 473 D HN 0.463 nan 8.370 nan 0.000 0.510 474 I N -0.380 120.097 120.570 -0.156 0.000 2.918 474 I HA 0.449 4.621 4.170 0.003 0.000 0.301 474 I C -1.951 174.097 176.117 -0.115 0.000 1.312 474 I CA -0.896 60.315 61.300 -0.149 0.000 1.007 474 I CB 2.215 40.111 38.000 -0.173 0.000 1.281 474 I HN -0.194 nan 8.210 nan 0.000 0.440 475 A N 7.701 130.461 122.820 -0.101 0.000 2.303 475 A HA 0.774 5.096 4.320 0.003 0.000 0.320 475 A C -0.948 176.615 177.584 -0.036 0.000 1.192 475 A CA -0.452 51.540 52.037 -0.074 0.000 0.821 475 A CB 0.631 19.585 19.000 -0.077 0.000 1.188 475 A HN 0.549 nan 8.150 nan 0.000 0.492 476 I N 2.559 123.098 120.570 -0.053 0.000 2.502 476 I HA 0.565 4.737 4.170 0.003 0.000 0.276 476 I C 0.144 176.227 176.117 -0.057 0.000 1.057 476 I CA 0.003 61.264 61.300 -0.065 0.000 1.163 476 I CB 0.879 38.811 38.000 -0.115 0.000 1.288 476 I HN 0.738 nan 8.210 nan 0.000 0.479 477 A N 7.205 130.031 122.820 0.010 0.000 2.610 477 A HA 0.748 5.070 4.320 0.003 0.000 0.291 477 A C -2.728 174.795 177.584 -0.103 0.000 1.086 477 A CA -1.128 50.877 52.037 -0.054 0.000 0.677 477 A CB 1.573 20.526 19.000 -0.079 0.000 1.278 477 A HN 0.321 nan 8.150 nan 0.000 0.414 478 P HA 0.177 nan 4.420 nan 0.000 0.235 478 P C -0.651 176.082 177.300 -0.945 0.000 1.720 478 P CA 0.327 62.584 63.100 -1.405 0.000 1.003 478 P CB -0.536 30.129 31.700 -1.724 0.000 1.968 479 L N 1.610 122.633 121.223 -0.332 0.000 2.257 479 L HA 0.342 4.684 4.340 0.003 0.000 0.290 479 L C 0.011 176.954 176.870 0.120 0.000 1.044 479 L CA 0.028 54.903 54.840 0.059 0.000 0.810 479 L CB 1.031 43.236 42.059 0.243 0.000 1.193 479 L HN -0.105 nan 8.230 nan 0.000 0.425 480 T N 6.408 121.013 114.554 0.086 0.000 2.794 480 T HA 0.374 4.726 4.350 0.003 0.000 0.296 480 T C 0.522 175.070 174.700 -0.253 0.000 0.949 480 T CA -0.110 61.994 62.100 0.007 0.000 1.101 480 T CB 0.065 68.927 68.868 -0.010 0.000 0.905 480 T HN 0.413 nan 8.240 nan 0.000 0.516 481 I N 4.723 124.947 120.570 -0.577 0.000 2.578 481 I HA 0.154 4.326 4.170 0.003 0.000 0.286 481 I C 1.168 177.017 176.117 -0.446 0.000 1.126 481 I CA 0.068 60.754 61.300 -1.022 0.000 1.380 481 I CB -0.230 37.241 38.000 -0.881 0.000 1.408 481 I HN 0.693 nan 8.210 nan 0.000 0.532 482 T N 2.824 117.211 114.554 -0.278 0.000 2.906 482 T HA 0.339 4.691 4.350 0.003 0.000 0.295 482 T C 0.491 175.197 174.700 0.010 0.000 1.075 482 T CA -0.919 61.134 62.100 -0.078 0.000 1.005 482 T CB 1.967 70.841 68.868 0.011 0.000 1.136 482 T HN 0.376 nan 8.240 nan 0.000 0.498 483 L N 2.965 124.199 121.223 0.019 0.000 1.970 483 L HA -0.053 4.289 4.340 0.003 0.000 0.212 483 L C 2.786 179.712 176.870 0.093 0.000 1.071 483 L CA 2.793 57.660 54.840 0.046 0.000 0.751 483 L CB -0.998 41.075 42.059 0.025 0.000 0.889 483 L HN 0.818 nan 8.230 nan 0.000 0.432 484 V N -1.808 118.182 119.914 0.126 0.000 2.332 484 V HA -0.297 3.824 4.120 0.003 0.000 0.248 484 V C 2.585 178.819 176.094 0.234 0.000 1.055 484 V CA 2.122 64.551 62.300 0.216 0.000 1.038 484 V CB -1.030 30.954 31.823 0.268 0.000 0.651 484 V HN 0.544 nan 8.190 nan 0.000 0.450 485 R N 0.391 121.002 120.500 0.186 0.000 2.073 485 R HA -0.149 4.192 4.340 0.003 0.000 0.234 485 R C 2.449 178.788 176.300 0.065 0.000 1.134 485 R CA 1.809 57.936 56.100 0.045 0.000 0.952 485 R CB -0.510 29.955 30.300 0.276 0.000 0.850 485 R HN 0.638 nan 8.270 nan 0.000 0.433 486 E N 1.311 121.645 120.200 0.222 0.000 2.209 486 E HA -0.201 4.151 4.350 0.003 0.000 0.196 486 E C 1.257 177.877 176.600 0.033 0.000 0.993 486 E CA 1.384 57.889 56.400 0.176 0.000 0.819 486 E CB 0.066 29.866 29.700 0.166 0.000 0.745 486 E HN 0.352 nan 8.360 nan 0.000 0.477 487 E N -0.941 119.270 120.200 0.018 0.000 2.347 487 E HA -0.088 4.264 4.350 0.003 0.000 0.196 487 E C 1.735 178.294 176.600 -0.068 0.000 1.008 487 E CA 1.069 57.468 56.400 -0.001 0.000 0.852 487 E CB 0.343 30.072 29.700 0.048 0.000 0.783 487 E HN 0.390 nan 8.360 nan 0.000 0.505 488 V N -1.633 118.175 119.914 -0.177 0.000 3.570 488 V HA 0.281 4.403 4.120 0.003 0.000 0.257 488 V C 0.710 176.594 176.094 -0.350 0.000 1.272 488 V CA -0.258 61.858 62.300 -0.307 0.000 1.079 488 V CB -0.182 31.295 31.823 -0.576 0.000 0.829 488 V HN 0.134 nan 8.190 nan 0.000 0.454 489 I N -2.634 117.726 120.570 -0.350 0.000 3.191 489 I HA 0.738 4.910 4.170 0.003 0.000 0.313 489 I C -1.673 174.233 176.117 -0.352 0.000 1.193 489 I CA -0.783 60.277 61.300 -0.400 0.000 0.968 489 I CB 2.294 39.960 38.000 -0.556 0.000 1.262 489 I HN -0.174 nan 8.210 nan 0.000 0.456 490 D N 1.955 122.146 120.400 -0.347 0.000 2.193 490 D HA 0.590 5.232 4.640 0.003 0.000 0.249 490 D C -1.341 174.752 176.300 -0.346 0.000 1.034 490 D CA 0.351 54.213 54.000 -0.230 0.000 0.902 490 D CB 1.696 42.410 40.800 -0.143 0.000 1.182 490 D HN 0.309 nan 8.370 nan 0.000 0.436 491 F N 0.362 120.293 119.950 -0.032 0.000 2.551 491 F HA 0.246 4.775 4.527 0.003 0.000 0.316 491 F C 0.954 176.762 175.800 0.014 0.000 1.089 491 F CA -0.907 57.090 58.000 -0.005 0.000 0.915 491 F CB 1.482 40.478 39.000 -0.006 0.000 1.186 491 F HN 0.154 nan 8.300 nan 0.000 0.456 492 S N 2.343 118.193 115.700 0.251 0.000 2.587 492 S HA 0.251 4.723 4.470 0.003 0.000 0.260 492 S C 0.076 174.773 174.600 0.161 0.000 1.353 492 S CA -0.967 57.340 58.200 0.179 0.000 0.995 492 S CB 0.401 63.714 63.200 0.187 0.000 0.912 492 S HN 0.391 nan 8.310 nan 0.000 0.568 493 K N 1.581 122.042 120.400 0.103 0.000 2.494 493 K HA 0.197 4.519 4.320 0.003 0.000 0.273 493 K C -2.405 174.239 176.600 0.074 0.000 0.970 493 K CA -1.600 54.724 56.287 0.062 0.000 0.963 493 K CB -0.910 31.614 32.500 0.041 0.000 0.913 493 K HN 0.508 nan 8.250 nan 0.000 0.502 494 P HA 0.005 nan 4.420 nan 0.000 0.269 494 P C 0.216 177.530 177.300 0.024 0.000 1.209 494 P CA 0.037 63.090 63.100 -0.078 0.000 0.776 494 P CB 0.090 31.676 31.700 -0.190 0.000 0.876 495 F N 0.065 120.062 119.950 0.079 0.000 2.749 495 F HA 0.529 5.057 4.527 0.002 0.000 0.300 495 F C 0.502 176.360 175.800 0.097 0.000 1.103 495 F CA -0.260 57.809 58.000 0.116 0.000 1.342 495 F CB 0.210 39.330 39.000 0.200 0.000 1.098 495 F HN 0.100 nan 8.300 nan 0.000 0.586 496 M N 0.436 119.828 119.600 -0.347 0.000 2.414 496 M HA 0.466 4.947 4.480 0.003 0.000 0.287 496 M C -1.583 174.418 176.300 -0.497 0.000 1.181 496 M CA -0.302 54.792 55.300 -0.344 0.000 0.933 496 M CB 2.157 34.565 32.600 -0.321 0.000 1.732 496 M HN -0.089 nan 8.290 nan 0.000 0.486 497 S N 4.849 120.312 115.700 -0.395 0.000 2.593 497 S HA 0.939 5.411 4.470 0.003 0.000 0.297 497 S C -1.173 173.174 174.600 -0.421 0.000 1.112 497 S CA -0.809 57.164 58.200 -0.378 0.000 1.043 497 S CB 1.706 64.760 63.200 -0.243 0.000 1.054 497 S HN 0.624 nan 8.310 nan 0.000 0.516 498 L N -0.986 119.991 121.223 -0.409 0.000 2.999 498 L HA 0.980 5.322 4.340 0.003 0.000 0.274 498 L C -0.626 176.070 176.870 -0.289 0.000 1.044 498 L CA -0.724 53.904 54.840 -0.354 0.000 0.943 498 L CB 0.990 42.764 42.059 -0.476 0.000 1.522 498 L HN 0.815 nan 8.230 nan 0.000 0.400 499 G N -0.084 108.573 108.800 -0.239 0.000 2.684 499 G HA2 0.633 4.595 3.960 0.003 0.000 0.290 499 G HA3 0.633 4.595 3.960 0.003 0.000 0.290 499 G C -1.110 173.643 174.900 -0.245 0.000 1.425 499 G CA -0.896 44.050 45.100 -0.257 0.000 0.822 499 G HN 0.663 nan 8.290 nan 0.000 0.482 500 I N 1.444 121.811 120.570 -0.338 0.000 2.752 500 I HA 0.304 4.475 4.170 0.003 0.000 0.287 500 I C 0.969 176.959 176.117 -0.212 0.000 1.188 500 I CA 0.541 61.655 61.300 -0.309 0.000 1.427 500 I CB 1.023 38.712 38.000 -0.518 0.000 1.365 500 I HN 0.612 nan 8.210 nan 0.000 0.585 501 S N 6.073 121.694 115.700 -0.131 0.000 2.720 501 S HA 0.732 5.204 4.470 0.003 0.000 0.287 501 S C -0.833 173.730 174.600 -0.061 0.000 1.168 501 S CA -0.966 57.188 58.200 -0.077 0.000 0.832 501 S CB 1.680 64.852 63.200 -0.048 0.000 1.166 501 S HN 0.392 nan 8.310 nan 0.000 0.493 502 I N 1.387 121.935 120.570 -0.036 0.000 2.378 502 I HA 0.433 4.605 4.170 0.003 0.000 0.291 502 I C -0.386 175.728 176.117 -0.005 0.000 0.992 502 I CA -0.514 60.764 61.300 -0.037 0.000 1.154 502 I CB 1.813 39.788 38.000 -0.041 0.000 1.315 502 I HN 0.677 nan 8.210 nan 0.000 0.448 503 M N 8.399 128.011 119.600 0.020 0.000 2.149 503 M HA 0.603 5.085 4.480 0.003 0.000 0.342 503 M C -0.994 175.349 176.300 0.071 0.000 1.068 503 M CA -0.542 54.804 55.300 0.077 0.000 0.991 503 M CB 1.102 33.803 32.600 0.168 0.000 1.596 503 M HN 0.620 nan 8.290 nan 0.000 0.439 504 I N 1.370 121.973 120.570 0.055 0.000 2.693 504 I HA 0.620 4.792 4.170 0.003 0.000 0.303 504 I C -0.852 175.301 176.117 0.061 0.000 1.025 504 I CA -1.195 60.135 61.300 0.049 0.000 1.086 504 I CB 1.746 39.758 38.000 0.021 0.000 1.268 504 I HN 0.623 nan 8.210 nan 0.000 0.440 505 K N 4.260 124.698 120.400 0.064 0.000 2.412 505 K HA 0.186 4.508 4.320 0.003 0.000 0.281 505 K C -0.096 176.527 176.600 0.039 0.000 1.027 505 K CA 0.078 56.399 56.287 0.056 0.000 0.989 505 K CB 0.580 33.118 32.500 0.063 0.000 0.935 505 K HN 0.633 nan 8.250 nan 0.000 0.475 631 T N 4.506 119.069 114.554 0.015 0.000 2.817 631 T HA 0.363 4.715 4.350 0.003 0.000 0.295 631 T C -1.905 172.797 174.700 0.003 0.000 0.958 631 T CA -0.210 61.897 62.100 0.012 0.000 1.157 631 T CB 1.539 70.417 68.868 0.016 0.000 0.898 631 T HN 0.070 nan 8.240 nan 0.000 0.536 632 P HA 0.337 nan 4.420 nan 0.000 0.225 632 P C -0.758 176.533 177.300 -0.015 0.000 1.768 632 P CA -0.172 62.924 63.100 -0.005 0.000 0.943 632 P CB -0.482 31.215 31.700 -0.004 0.000 1.936 633 I N 0.300 120.860 120.570 -0.018 0.000 2.499 633 I HA 0.224 4.395 4.170 0.003 0.000 0.288 633 I C 1.093 177.195 176.117 -0.025 0.000 1.048 633 I CA -0.124 61.157 61.300 -0.032 0.000 1.062 633 I CB 2.491 40.458 38.000 -0.054 0.000 1.238 633 I HN -0.098 nan 8.210 nan 0.000 0.426 634 E N 2.596 122.782 120.200 -0.024 0.000 2.473 634 E HA 0.193 4.545 4.350 0.003 0.000 0.204 634 E C -0.148 176.444 176.600 -0.013 0.000 0.994 634 E CA 0.120 56.511 56.400 -0.015 0.000 0.945 634 E CB 0.696 30.390 29.700 -0.010 0.000 0.990 634 E HN 0.684 nan 8.360 nan 0.000 0.493 635 S N -1.903 113.784 115.700 -0.021 0.000 2.611 635 S HA 0.538 5.010 4.470 0.003 0.000 0.268 635 S C 0.515 175.104 174.600 -0.019 0.000 1.156 635 S CA -0.353 57.844 58.200 -0.005 0.000 0.817 635 S CB 1.200 64.402 63.200 0.004 0.000 1.122 635 S HN -0.049 nan 8.310 nan 0.000 0.466 636 A N 0.667 123.512 122.820 0.042 0.000 1.898 636 A HA 0.018 4.340 4.320 0.003 0.000 0.216 636 A C 1.907 179.509 177.584 0.030 0.000 1.181 636 A CA 1.728 53.812 52.037 0.077 0.000 0.620 636 A CB -1.161 18.045 19.000 0.344 0.000 0.819 636 A HN 0.934 nan 8.150 nan 0.000 0.442 637 E N -0.153 120.066 120.200 0.030 0.000 2.085 637 E HA -0.256 4.095 4.350 0.003 0.000 0.194 637 E C 1.341 177.921 176.600 -0.032 0.000 0.994 637 E CA 1.448 57.845 56.400 -0.004 0.000 0.801 637 E CB -0.133 29.559 29.700 -0.015 0.000 0.743 637 E HN 0.550 nan 8.360 nan 0.000 0.453 638 D N 0.521 120.894 120.400 -0.045 0.000 2.092 638 D HA -0.194 4.448 4.640 0.003 0.000 0.193 638 D C 2.118 178.358 176.300 -0.100 0.000 0.994 638 D CA 0.876 54.840 54.000 -0.059 0.000 0.828 638 D CB -0.448 40.318 40.800 -0.055 0.000 0.963 638 D HN 0.216 nan 8.370 nan 0.000 0.450 639 L N 0.942 122.055 121.223 -0.183 0.000 2.013 639 L HA -0.223 4.118 4.340 0.003 0.000 0.212 639 L C 2.524 179.232 176.870 -0.270 0.000 1.073 639 L CA 1.696 56.311 54.840 -0.374 0.000 0.753 639 L CB -0.626 40.966 42.059 -0.778 0.000 0.890 639 L HN 0.118 nan 8.230 nan 0.000 0.432 640 S N -0.837 114.778 115.700 -0.142 0.000 2.474 640 S HA -0.144 4.327 4.470 0.003 0.000 0.235 640 S C 1.604 176.214 174.600 0.016 0.000 0.997 640 S CA 0.695 58.909 58.200 0.022 0.000 0.949 640 S CB -0.261 62.990 63.200 0.085 0.000 0.766 640 S HN 0.407 nan 8.310 nan 0.000 0.517 641 K N 0.919 121.308 120.400 -0.019 0.000 2.437 641 K HA 0.155 4.477 4.320 0.003 0.000 0.198 641 K C 0.169 176.756 176.600 -0.021 0.000 1.024 641 K CA 0.031 56.310 56.287 -0.014 0.000 1.148 641 K CB 0.109 32.599 32.500 -0.017 0.000 0.860 641 K HN 0.731 nan 8.250 nan 0.000 0.515 642 Q N -2.133 117.648 119.800 -0.033 0.000 2.630 642 Q HA 0.247 4.589 4.340 0.003 0.000 0.295 642 Q C 0.010 175.966 176.000 -0.073 0.000 0.944 642 Q CA -0.848 54.931 55.803 -0.040 0.000 0.766 642 Q CB 0.991 29.709 28.738 -0.034 0.000 1.471 642 Q HN -0.040 nan 8.270 nan 0.000 0.416 643 T N -4.636 109.878 114.554 -0.067 0.000 2.993 643 T HA 0.256 4.608 4.350 0.003 0.000 0.260 643 T C 1.554 176.224 174.700 -0.050 0.000 0.939 643 T CA 0.469 62.510 62.100 -0.099 0.000 0.886 643 T CB -0.158 68.672 68.868 -0.063 0.000 1.209 643 T HN 0.655 nan 8.240 nan 0.000 0.518 644 E N 2.055 122.243 120.200 -0.021 0.000 2.097 644 E HA -0.027 4.325 4.350 0.003 0.000 0.196 644 E C 0.890 177.502 176.600 0.019 0.000 1.000 644 E CA 1.088 57.489 56.400 0.002 0.000 0.804 644 E CB -0.671 29.032 29.700 0.004 0.000 0.740 644 E HN 0.555 nan 8.360 nan 0.000 0.454 645 I N 0.468 121.050 120.570 0.020 0.000 2.330 645 I HA 0.627 4.799 4.170 0.003 0.000 0.289 645 I C 0.477 176.651 176.117 0.095 0.000 1.001 645 I CA -2.072 59.262 61.300 0.056 0.000 1.193 645 I CB 0.242 38.265 38.000 0.037 0.000 1.345 645 I HN 0.281 nan 8.210 nan 0.000 0.461 646 A N 7.540 130.435 122.820 0.125 0.000 2.322 646 A HA 0.704 5.026 4.320 0.003 0.000 0.269 646 A C -0.907 176.751 177.584 0.123 0.000 1.094 646 A CA -0.073 52.060 52.037 0.159 0.000 0.807 646 A CB 0.437 19.590 19.000 0.255 0.000 1.047 646 A HN 0.694 nan 8.150 nan 0.000 0.487 647 Y N -1.730 118.602 120.300 0.054 0.000 2.519 647 Y HA 0.744 5.296 4.550 0.003 0.000 0.336 647 Y C 0.006 175.840 175.900 -0.110 0.000 1.089 647 Y CA -0.480 57.482 58.100 -0.229 0.000 1.025 647 Y CB 0.801 39.153 38.460 -0.180 0.000 1.318 647 Y HN 1.067 nan 8.280 nan 0.000 0.452 648 G N 0.202 108.991 108.800 -0.018 0.000 2.782 648 G HA2 0.669 4.631 3.960 0.003 0.000 0.304 648 G HA3 0.669 4.631 3.960 0.003 0.000 0.304 648 G C -1.305 173.776 174.900 0.303 0.000 1.315 648 G CA -0.448 44.721 45.100 0.116 0.000 0.791 648 G HN 1.242 nan 8.290 nan 0.000 0.519 649 T N -2.585 112.257 114.554 0.480 0.000 2.816 649 T HA 0.620 4.972 4.350 0.003 0.000 0.299 649 T C -0.988 174.111 174.700 0.665 0.000 1.230 649 T CA -0.573 61.820 62.100 0.488 0.000 1.007 649 T CB 1.560 70.673 68.868 0.408 0.000 1.289 649 T HN 1.175 nan 8.240 nan 0.000 0.508 650 L N 1.818 123.363 121.223 0.536 0.000 2.426 650 L HA 0.436 4.778 4.340 0.003 0.000 0.271 650 L C -0.235 176.816 176.870 0.302 0.000 1.169 650 L CA 0.115 55.214 54.840 0.432 0.000 0.836 650 L CB 0.038 42.325 42.059 0.379 0.000 1.112 650 L HN 0.650 nan 8.230 nan 0.000 0.465 651 D N 2.681 123.224 120.400 0.238 0.000 2.400 651 D HA 0.093 4.734 4.640 0.003 0.000 0.238 651 D C 0.538 176.924 176.300 0.143 0.000 1.157 651 D CA 0.888 54.962 54.000 0.123 0.000 0.889 651 D CB 0.709 41.566 40.800 0.096 0.000 1.199 651 D HN 0.743 nan 8.370 nan 0.000 0.436 652 S N -0.903 114.853 115.700 0.093 0.000 3.641 652 S HA -0.072 4.400 4.470 0.003 0.000 0.346 652 S C 0.398 175.104 174.600 0.177 0.000 1.074 652 S CA 0.618 58.888 58.200 0.116 0.000 1.026 652 S CB -1.559 61.717 63.200 0.126 0.000 0.908 652 S HN 0.839 nan 8.310 nan 0.000 0.479 653 G N 0.411 109.293 108.800 0.137 0.000 2.766 653 G HA2 0.658 4.620 3.960 0.003 0.000 0.288 653 G HA3 0.658 4.620 3.960 0.003 0.000 0.288 653 G C 0.484 175.416 174.900 0.054 0.000 1.408 653 G CA 0.015 45.175 45.100 0.100 0.000 0.852 653 G HN 0.667 nan 8.290 nan 0.000 0.487 654 S N -1.205 114.491 115.700 -0.006 0.000 2.428 654 S HA -0.072 4.400 4.470 0.003 0.000 0.230 654 S C 2.012 176.634 174.600 0.037 0.000 1.014 654 S CA 1.961 60.168 58.200 0.013 0.000 0.957 654 S CB -0.351 62.836 63.200 -0.022 0.000 0.784 654 S HN 0.463 nan 8.310 nan 0.000 0.499 655 T N 2.186 116.765 114.554 0.041 0.000 2.746 655 T HA -0.030 4.321 4.350 0.003 0.000 0.267 655 T C 1.738 176.631 174.700 0.320 0.000 1.039 655 T CA 1.585 63.760 62.100 0.125 0.000 1.142 655 T CB -0.264 68.664 68.868 0.099 0.000 0.866 655 T HN 0.508 nan 8.240 nan 0.000 0.444 656 K N 0.598 121.146 120.400 0.247 0.000 2.026 656 K HA -0.150 4.172 4.320 0.003 0.000 0.208 656 K C 2.393 179.009 176.600 0.026 0.000 1.048 656 K CA 1.367 57.802 56.287 0.245 0.000 0.929 656 K CB -0.048 32.533 32.500 0.135 0.000 0.713 656 K HN 0.085 nan 8.250 nan 0.000 0.439 657 E N 0.386 120.572 120.200 -0.023 0.000 2.051 657 E HA -0.209 4.142 4.350 0.003 0.000 0.192 657 E C 1.639 178.141 176.600 -0.163 0.000 0.991 657 E CA 1.343 57.666 56.400 -0.127 0.000 0.799 657 E CB -0.433 29.241 29.700 -0.044 0.000 0.748 657 E HN 0.326 nan 8.360 nan 0.000 0.449 658 F N -0.095 119.731 119.950 -0.207 0.000 2.063 658 F HA -0.283 4.247 4.527 0.004 0.000 0.298 658 F C 1.846 177.391 175.800 -0.425 0.000 1.109 658 F CA 2.021 59.821 58.000 -0.334 0.000 1.212 658 F CB -0.558 38.177 39.000 -0.441 0.000 0.973 658 F HN 0.084 nan 8.300 nan 0.000 0.480 659 F N 0.144 119.999 119.950 -0.158 0.000 2.146 659 F HA -0.061 4.468 4.527 0.003 0.000 0.298 659 F C 2.670 178.066 175.800 -0.673 0.000 1.096 659 F CA 1.629 59.522 58.000 -0.179 0.000 1.275 659 F CB -0.895 38.295 39.000 0.316 0.000 1.008 659 F HN -0.143 nan 8.300 nan 0.000 0.480 660 R N 0.412 120.234 120.500 -1.131 0.000 2.105 660 R HA -0.128 4.214 4.340 0.003 0.000 0.239 660 R C 1.902 177.771 176.300 -0.718 0.000 1.135 660 R CA 1.326 56.472 56.100 -1.590 0.000 0.967 660 R CB 0.026 29.595 30.300 -1.218 0.000 0.861 660 R HN 0.055 nan 8.270 nan 0.000 0.442 661 R N -0.244 119.957 120.500 -0.498 0.000 2.290 661 R HA 0.140 4.482 4.340 0.003 0.000 0.197 661 R C 0.515 176.635 176.300 -0.299 0.000 0.913 661 R CA 0.066 55.972 56.100 -0.322 0.000 1.040 661 R CB 0.042 30.190 30.300 -0.254 0.000 0.992 661 R HN -0.004 nan 8.270 nan 0.000 0.500 662 S N 1.614 117.076 115.700 -0.396 0.000 2.546 662 S HA 0.006 4.478 4.470 0.003 0.000 0.290 662 S C 0.844 175.385 174.600 -0.099 0.000 1.262 662 S CA 0.077 58.094 58.200 -0.305 0.000 1.083 662 S CB 0.468 63.457 63.200 -0.351 0.000 0.859 662 S HN -0.043 nan 8.310 nan 0.000 0.495 663 K N 3.791 124.143 120.400 -0.079 0.000 2.404 663 K HA 0.345 4.667 4.320 0.003 0.000 0.194 663 K C 0.071 176.659 176.600 -0.020 0.000 1.023 663 K CA 0.109 56.379 56.287 -0.029 0.000 1.094 663 K CB 0.001 32.481 32.500 -0.034 0.000 0.841 663 K HN 0.601 nan 8.250 nan 0.000 0.523 664 I N 0.848 121.405 120.570 -0.022 0.000 2.533 664 I HA -0.056 4.116 4.170 0.003 0.000 0.284 664 I C 1.508 177.574 176.117 -0.086 0.000 1.109 664 I CA -0.340 60.903 61.300 -0.094 0.000 1.412 664 I CB 1.365 39.235 38.000 -0.218 0.000 1.396 664 I HN 0.100 nan 8.210 nan 0.000 0.543 665 A N 6.210 128.975 122.820 -0.091 0.000 1.896 665 A HA -0.187 4.134 4.320 0.003 0.000 0.220 665 A C 2.143 179.718 177.584 -0.015 0.000 1.206 665 A CA 2.245 54.259 52.037 -0.039 0.000 0.647 665 A CB -0.719 18.253 19.000 -0.048 0.000 0.828 665 A HN 0.621 nan 8.150 nan 0.000 0.455 666 V N -1.333 118.504 119.914 -0.130 0.000 2.379 666 V HA -0.154 3.968 4.120 0.003 0.000 0.245 666 V C 2.300 178.510 176.094 0.195 0.000 1.044 666 V CA 1.819 64.087 62.300 -0.053 0.000 1.036 666 V CB -0.851 30.857 31.823 -0.191 0.000 0.664 666 V HN 0.557 nan 8.190 nan 0.000 0.453 667 F N 0.616 120.694 119.950 0.213 0.000 2.259 667 F HA -0.037 4.492 4.527 0.003 0.000 0.298 667 F C 2.183 178.210 175.800 0.378 0.000 1.088 667 F CA 1.011 59.219 58.000 0.347 0.000 1.358 667 F CB -1.149 37.907 39.000 0.095 0.000 1.040 667 F HN 0.289 nan 8.300 nan 0.000 0.505 668 D N 0.697 121.329 120.400 0.387 0.000 2.104 668 D HA -0.202 4.439 4.640 0.003 0.000 0.194 668 D C 2.360 178.876 176.300 0.360 0.000 0.994 668 D CA 2.471 56.671 54.000 0.333 0.000 0.830 668 D CB -0.004 40.909 40.800 0.188 0.000 0.959 668 D HN 0.167 nan 8.370 nan 0.000 0.452 669 K N 0.256 120.830 120.400 0.290 0.000 2.026 669 K HA -0.115 4.207 4.320 0.003 0.000 0.208 669 K C 2.285 179.093 176.600 0.347 0.000 1.048 669 K CA 1.803 58.245 56.287 0.258 0.000 0.929 669 K CB -1.112 31.499 32.500 0.185 0.000 0.713 669 K HN 0.318 nan 8.250 nan 0.000 0.439 670 M N -1.281 118.597 119.600 0.463 0.000 2.065 670 M HA -0.142 4.340 4.480 0.003 0.000 0.259 670 M C 2.362 178.973 176.300 0.518 0.000 1.069 670 M CA 2.092 57.748 55.300 0.593 0.000 1.110 670 M CB -0.380 32.593 32.600 0.621 0.000 1.328 670 M HN 0.662 nan 8.290 nan 0.000 0.405 671 W N 1.450 122.977 121.300 0.379 0.000 2.304 671 W HA -0.263 4.398 4.660 0.003 0.000 0.315 671 W C 1.880 178.506 176.519 0.178 0.000 1.233 671 W CA 2.213 59.727 57.345 0.283 0.000 1.261 671 W CB -0.450 29.191 29.460 0.301 0.000 1.150 671 W HN 0.235 nan 8.180 nan 0.000 0.494 672 T N 0.155 114.736 114.554 0.044 0.000 2.674 672 T HA -0.317 4.035 4.350 0.003 0.000 0.265 672 T C 1.321 175.922 174.700 -0.165 0.000 1.039 672 T CA 1.943 63.987 62.100 -0.094 0.000 1.150 672 T CB -1.243 67.667 68.868 0.071 0.000 0.864 672 T HN 0.329 nan 8.240 nan 0.000 0.427 673 Y N 1.904 122.131 120.300 -0.121 0.000 2.030 673 Y HA -0.290 4.261 4.550 0.003 0.000 0.272 673 Y C 2.341 178.043 175.900 -0.330 0.000 1.185 673 Y CA 1.587 59.570 58.100 -0.195 0.000 1.120 673 Y CB -0.598 37.762 38.460 -0.167 0.000 0.955 673 Y HN 0.129 nan 8.280 nan 0.000 0.495 674 M N -0.276 118.824 119.600 -0.834 0.000 2.117 674 M HA -0.198 4.284 4.480 0.003 0.000 0.262 674 M C 2.586 178.456 176.300 -0.717 0.000 1.065 674 M CA 2.243 56.972 55.300 -0.952 0.000 1.114 674 M CB -0.440 31.917 32.600 -0.406 0.000 1.361 674 M HN 0.380 nan 8.290 nan 0.000 0.408 675 R N -0.223 119.834 120.500 -0.738 0.000 2.152 675 R HA -0.035 4.307 4.340 0.003 0.000 0.232 675 R C 1.771 177.874 176.300 -0.328 0.000 1.117 675 R CA 2.069 57.830 56.100 -0.567 0.000 0.981 675 R CB -1.450 28.264 30.300 -0.976 0.000 0.870 675 R HN 0.438 nan 8.270 nan 0.000 0.451 676 S N -0.739 114.726 115.700 -0.393 0.000 2.523 676 S HA 0.480 4.952 4.470 0.003 0.000 0.217 676 S C 0.869 175.294 174.600 -0.291 0.000 0.996 676 S CA 0.033 58.073 58.200 -0.266 0.000 0.921 676 S CB 0.593 63.678 63.200 -0.193 0.000 0.829 676 S HN 0.875 nan 8.310 nan 0.000 0.495 677 A N 2.291 124.818 122.820 -0.489 0.000 2.540 677 A HA 0.341 4.663 4.320 0.003 0.000 0.239 677 A C 0.234 177.656 177.584 -0.271 0.000 1.061 677 A CA 0.431 52.184 52.037 -0.473 0.000 0.758 677 A CB 0.214 18.696 19.000 -0.863 0.000 0.991 677 A HN 0.178 nan 8.150 nan 0.000 0.502 678 E N 2.140 122.243 120.200 -0.162 0.000 2.256 678 E HA 0.451 4.803 4.350 0.003 0.000 0.268 678 E C -2.226 174.334 176.600 -0.067 0.000 0.877 678 E CA -1.373 54.966 56.400 -0.101 0.000 0.757 678 E CB 1.287 30.945 29.700 -0.070 0.000 1.183 678 E HN 0.712 nan 8.360 nan 0.000 0.418 679 P HA 0.038 nan 4.420 nan 0.000 0.270 679 P C 0.126 177.362 177.300 -0.107 0.000 1.227 679 P CA -0.326 62.733 63.100 -0.069 0.000 0.788 679 P CB 0.506 32.173 31.700 -0.056 0.000 0.926 680 S N -0.500 115.144 115.700 -0.093 0.000 2.561 680 S HA 0.007 4.478 4.470 0.003 0.000 0.294 680 S C 1.282 175.773 174.600 -0.181 0.000 1.294 680 S CA -0.138 57.990 58.200 -0.120 0.000 1.055 680 S CB -0.008 63.200 63.200 0.014 0.000 0.819 680 S HN 0.354 nan 8.310 nan 0.000 0.503 681 V N 3.292 122.971 119.914 -0.392 0.000 3.307 681 V HA 0.391 4.513 4.120 0.003 0.000 0.253 681 V C 0.364 176.352 176.094 -0.176 0.000 1.149 681 V CA 0.113 62.221 62.300 -0.320 0.000 1.112 681 V CB -0.847 30.722 31.823 -0.423 0.000 0.777 681 V HN 0.626 nan 8.190 nan 0.000 0.464 682 F N 2.281 122.291 119.950 0.101 0.000 2.389 682 F HA 0.662 5.190 4.527 0.003 0.000 0.337 682 F C 0.332 176.187 175.800 0.091 0.000 1.112 682 F CA -0.713 57.373 58.000 0.144 0.000 1.192 682 F CB 1.165 40.236 39.000 0.118 0.000 1.185 682 F HN 0.068 nan 8.300 nan 0.000 0.552 683 V N -0.470 119.633 119.914 0.315 0.000 3.046 683 V HA 0.844 4.966 4.120 0.003 0.000 0.316 683 V C 0.557 176.762 176.094 0.185 0.000 1.104 683 V CA -0.693 61.703 62.300 0.159 0.000 1.006 683 V CB 1.120 32.964 31.823 0.036 0.000 1.058 683 V HN 0.826 nan 8.190 nan 0.000 0.440 684 R N 0.922 121.492 120.500 0.116 0.000 2.075 684 R HA 0.324 4.666 4.340 0.003 0.000 0.226 684 R C 1.213 177.594 176.300 0.135 0.000 1.114 684 R CA 1.612 57.781 56.100 0.114 0.000 0.972 684 R CB -1.075 29.267 30.300 0.069 0.000 0.869 684 R HN 1.277 nan 8.270 nan 0.000 0.437 685 T N -5.629 108.996 114.554 0.119 0.000 2.906 685 T HA 0.651 5.003 4.350 0.003 0.000 0.295 685 T C 1.237 176.030 174.700 0.155 0.000 1.075 685 T CA -0.144 62.042 62.100 0.142 0.000 1.005 685 T CB 1.872 70.794 68.868 0.090 0.000 1.136 685 T HN 0.313 nan 8.240 nan 0.000 0.498 686 A N 1.407 124.370 122.820 0.237 0.000 1.908 686 A HA 0.174 4.495 4.320 0.003 0.000 0.218 686 A C 2.577 180.226 177.584 0.108 0.000 1.181 686 A CA 2.142 54.348 52.037 0.281 0.000 0.627 686 A CB -1.522 17.697 19.000 0.366 0.000 0.818 686 A HN 1.425 nan 8.150 nan 0.000 0.445 687 A N -0.252 122.626 122.820 0.096 0.000 1.948 687 A HA -0.244 4.078 4.320 0.003 0.000 0.220 687 A C 2.060 179.635 177.584 -0.016 0.000 1.177 687 A CA 1.984 54.052 52.037 0.052 0.000 0.636 687 A CB -0.542 18.491 19.000 0.056 0.000 0.815 687 A HN 0.744 nan 8.150 nan 0.000 0.449 688 E N -0.544 119.630 120.200 -0.043 0.000 2.107 688 E HA -0.055 4.296 4.350 0.003 0.000 0.191 688 E C 2.042 178.505 176.600 -0.228 0.000 0.982 688 E CA 0.913 57.253 56.400 -0.099 0.000 0.809 688 E CB -0.465 29.196 29.700 -0.065 0.000 0.756 688 E HN 0.477 nan 8.360 nan 0.000 0.459 689 G N 0.791 109.337 108.800 -0.423 0.000 2.418 689 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 689 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 689 G C 1.633 176.238 174.900 -0.493 0.000 1.158 689 G CA 0.935 45.487 45.100 -0.914 0.000 0.771 689 G HN 0.233 nan 8.290 nan 0.000 0.545 690 V N 1.317 121.082 119.914 -0.248 0.000 2.379 690 V HA -0.040 4.082 4.120 0.003 0.000 0.245 690 V C 3.293 179.390 176.094 0.004 0.000 1.044 690 V CA 1.858 64.158 62.300 0.000 0.000 1.036 690 V CB -0.636 31.241 31.823 0.090 0.000 0.664 690 V HN 0.458 nan 8.190 nan 0.000 0.453 691 A N -0.099 122.699 122.820 -0.037 0.000 1.972 691 A HA -0.249 4.073 4.320 0.003 0.000 0.219 691 A C 2.372 179.931 177.584 -0.042 0.000 1.169 691 A CA 2.023 54.043 52.037 -0.028 0.000 0.635 691 A CB -0.529 18.450 19.000 -0.036 0.000 0.810 691 A HN 0.492 nan 8.150 nan 0.000 0.446 692 R N -0.589 119.852 120.500 -0.099 0.000 2.115 692 R HA -0.024 4.317 4.340 0.003 0.000 0.226 692 R C 1.818 178.136 176.300 0.031 0.000 1.100 692 R CA 1.327 57.327 56.100 -0.166 0.000 0.980 692 R CB -0.252 29.754 30.300 -0.489 0.000 0.875 692 R HN 0.298 nan 8.270 nan 0.000 0.445 693 V N 0.945 120.979 119.914 0.201 0.000 2.307 693 V HA -0.219 3.903 4.120 0.003 0.000 0.245 693 V C 2.317 178.490 176.094 0.131 0.000 1.045 693 V CA 1.898 64.355 62.300 0.262 0.000 1.024 693 V CB -0.470 31.497 31.823 0.239 0.000 0.651 693 V HN 0.362 nan 8.190 nan 0.000 0.449 694 R N 0.457 121.005 120.500 0.081 0.000 2.096 694 R HA -0.138 4.203 4.340 0.003 0.000 0.235 694 R C 2.432 178.753 176.300 0.036 0.000 1.127 694 R CA 1.917 58.048 56.100 0.051 0.000 0.968 694 R CB -0.371 29.950 30.300 0.035 0.000 0.861 694 R HN 0.570 nan 8.270 nan 0.000 0.440 695 K N 0.029 120.443 120.400 0.023 0.000 2.356 695 K HA 0.117 4.439 4.320 0.003 0.000 0.195 695 K C 1.676 178.286 176.600 0.018 0.000 1.037 695 K CA 0.847 57.140 56.287 0.009 0.000 1.014 695 K CB 0.145 32.637 32.500 -0.014 0.000 0.815 695 K HN 0.056 nan 8.250 nan 0.000 0.507 696 S N -0.259 115.466 115.700 0.041 0.000 2.593 696 S HA 0.273 4.745 4.470 0.003 0.000 0.217 696 S C 1.145 175.783 174.600 0.064 0.000 0.966 696 S CA 0.778 59.012 58.200 0.057 0.000 0.914 696 S CB 0.184 63.454 63.200 0.116 0.000 0.776 696 S HN 0.964 nan 8.310 nan 0.000 0.523 697 K N 0.223 120.656 120.400 0.055 0.000 3.167 697 K HA -0.080 4.241 4.320 0.003 0.000 0.272 697 K C 1.165 177.795 176.600 0.050 0.000 1.137 697 K CA 1.116 57.430 56.287 0.044 0.000 0.800 697 K CB -2.944 29.575 32.500 0.031 0.000 1.253 697 K HN 1.439 nan 8.250 nan 0.000 0.497 698 G N -1.312 107.527 108.800 0.065 0.000 2.179 698 G HA2 -0.286 3.675 3.960 0.003 0.000 0.260 698 G HA3 -0.286 3.675 3.960 0.003 0.000 0.260 698 G C 0.933 175.877 174.900 0.073 0.000 0.977 698 G CA 0.818 45.955 45.100 0.061 0.000 0.641 698 G HN 0.943 nan 8.290 nan 0.000 0.533 699 K N -0.875 119.583 120.400 0.097 0.000 2.374 699 K HA 0.278 4.600 4.320 0.003 0.000 0.196 699 K C -0.027 176.685 176.600 0.185 0.000 1.023 699 K CA -0.084 56.267 56.287 0.107 0.000 1.103 699 K CB 0.523 33.073 32.500 0.084 0.000 0.848 699 K HN 0.521 nan 8.250 nan 0.000 0.528 700 Y N 0.444 120.779 120.300 0.058 0.000 2.442 700 Y HA 0.502 5.054 4.550 0.003 0.000 0.344 700 Y C -1.328 174.639 175.900 0.110 0.000 0.976 700 Y CA -1.397 56.754 58.100 0.084 0.000 1.040 700 Y CB 1.688 40.183 38.460 0.057 0.000 1.228 700 Y HN -0.027 nan 8.280 nan 0.000 0.451 701 A N 4.915 127.489 122.820 -0.409 0.000 2.365 701 A HA 0.618 4.939 4.320 0.003 0.000 0.318 701 A C -2.450 174.883 177.584 -0.417 0.000 1.091 701 A CA -0.580 51.311 52.037 -0.242 0.000 0.763 701 A CB 0.866 19.791 19.000 -0.125 0.000 1.248 701 A HN 0.680 nan 8.150 nan 0.000 0.442 702 Y N 2.206 122.365 120.300 -0.235 0.000 2.335 702 Y HA 0.598 5.149 4.550 0.003 0.000 0.338 702 Y C -1.006 174.896 175.900 0.003 0.000 0.977 702 Y CA -1.289 56.757 58.100 -0.089 0.000 1.114 702 Y CB 1.288 39.838 38.460 0.150 0.000 1.182 702 Y HN 0.546 nan 8.280 nan 0.000 0.463 703 L N 8.495 129.495 121.223 -0.372 0.000 2.268 703 L HA 0.474 4.816 4.340 0.003 0.000 0.289 703 L C -0.484 176.073 176.870 -0.522 0.000 1.064 703 L CA -0.280 54.374 54.840 -0.310 0.000 0.824 703 L CB 0.153 42.161 42.059 -0.085 0.000 1.202 703 L HN 0.654 nan 8.230 nan 0.000 0.433 704 L N -0.042 120.942 121.223 -0.398 0.000 2.403 704 L HA 0.661 5.003 4.340 0.003 0.000 0.253 704 L C -0.718 176.077 176.870 -0.125 0.000 1.045 704 L CA -1.069 53.580 54.840 -0.318 0.000 0.845 704 L CB 1.900 43.754 42.059 -0.343 0.000 1.447 704 L HN 0.310 nan 8.230 nan 0.000 0.411 705 E N 0.501 120.673 120.200 -0.046 0.000 2.398 705 E HA 0.087 4.439 4.350 0.003 0.000 0.263 705 E C 0.921 177.547 176.600 0.043 0.000 1.046 705 E CA 0.445 56.836 56.400 -0.016 0.000 0.908 705 E CB 1.296 31.023 29.700 0.045 0.000 0.963 705 E HN 0.762 nan 8.360 nan 0.000 0.431 706 S N 1.457 117.152 115.700 -0.008 0.000 2.370 706 S HA -0.259 4.213 4.470 0.003 0.000 0.226 706 S C 1.936 176.608 174.600 0.119 0.000 1.033 706 S CA 1.832 60.044 58.200 0.020 0.000 1.011 706 S CB -0.882 62.291 63.200 -0.045 0.000 0.852 706 S HN 0.720 nan 8.310 nan 0.000 0.457 707 T N 1.073 115.720 114.554 0.156 0.000 2.652 707 T HA -0.108 4.244 4.350 0.003 0.000 0.267 707 T C 1.793 176.870 174.700 0.629 0.000 1.039 707 T CA 1.707 64.013 62.100 0.343 0.000 1.153 707 T CB -0.666 68.432 68.868 0.384 0.000 0.863 707 T HN 0.298 nan 8.240 nan 0.000 0.428 708 M N 1.944 121.836 119.600 0.486 0.000 2.067 708 M HA 0.030 4.512 4.480 0.003 0.000 0.260 708 M C 2.392 178.901 176.300 0.347 0.000 1.069 708 M CA 1.274 56.818 55.300 0.406 0.000 1.117 708 M CB -1.063 31.751 32.600 0.356 0.000 1.334 708 M HN 0.171 nan 8.290 nan 0.000 0.407 709 N N 0.533 119.390 118.700 0.261 0.000 2.021 709 N HA -0.216 4.526 4.740 0.003 0.000 0.198 709 N C 1.596 177.230 175.510 0.207 0.000 1.041 709 N CA 1.973 55.142 53.050 0.198 0.000 0.862 709 N CB -0.186 38.377 38.487 0.126 0.000 1.048 709 N HN 0.475 nan 8.380 nan 0.000 0.427 710 E N -1.276 119.078 120.200 0.258 0.000 2.110 710 E HA -0.210 4.142 4.350 0.003 0.000 0.193 710 E C 1.776 178.581 176.600 0.341 0.000 0.988 710 E CA 0.965 57.531 56.400 0.277 0.000 0.804 710 E CB -0.279 29.589 29.700 0.281 0.000 0.745 710 E HN 0.454 nan 8.360 nan 0.000 0.458 711 Y N 1.197 121.671 120.300 0.289 0.000 2.053 711 Y HA -0.275 4.276 4.550 0.001 0.000 0.277 711 Y C 1.954 177.851 175.900 -0.006 0.000 1.159 711 Y CA 1.734 59.820 58.100 -0.024 0.000 1.125 711 Y CB -0.309 37.918 38.460 -0.389 0.000 0.969 711 Y HN -0.042 nan 8.280 nan 0.000 0.492 712 I N 0.310 120.818 120.570 -0.103 0.000 2.493 712 I HA -0.224 3.948 4.170 0.003 0.000 0.254 712 I C 2.473 178.520 176.117 -0.117 0.000 1.160 712 I CA 1.487 62.688 61.300 -0.164 0.000 1.445 712 I CB -0.423 37.618 38.000 0.068 0.000 1.086 712 I HN 0.340 nan 8.210 nan 0.000 0.433 713 E N 0.541 120.719 120.200 -0.036 0.000 2.204 713 E HA -0.217 4.134 4.350 0.003 0.000 0.195 713 E C 1.340 177.912 176.600 -0.046 0.000 0.990 713 E CA 0.861 57.255 56.400 -0.010 0.000 0.821 713 E CB 0.246 29.970 29.700 0.041 0.000 0.750 713 E HN 0.413 nan 8.360 nan 0.000 0.477 714 Q N 0.368 120.109 119.800 -0.099 0.000 2.246 714 Q HA 0.124 4.466 4.340 0.003 0.000 0.202 714 Q C -0.296 175.594 176.000 -0.183 0.000 0.883 714 Q CA 0.183 55.926 55.803 -0.100 0.000 0.952 714 Q CB 0.602 29.317 28.738 -0.039 0.000 1.078 714 Q HN 0.040 nan 8.270 nan 0.000 0.493 715 R N 1.532 121.888 120.500 -0.240 0.000 2.589 715 R HA 0.279 4.620 4.340 0.003 0.000 0.293 715 R C 0.330 176.566 176.300 -0.106 0.000 0.963 715 R CA -0.617 55.353 56.100 -0.217 0.000 0.905 715 R CB 1.351 31.444 30.300 -0.344 0.000 1.144 715 R HN 0.120 nan 8.270 nan 0.000 0.459 716 K N 2.546 122.905 120.400 -0.068 0.000 2.559 716 K HA 0.002 4.324 4.320 0.003 0.000 0.279 716 K C -1.595 174.989 176.600 -0.027 0.000 0.967 716 K CA -0.586 55.681 56.287 -0.033 0.000 1.000 716 K CB 0.310 32.799 32.500 -0.018 0.000 0.890 716 K HN 0.252 nan 8.250 nan 0.000 0.501 717 P HA 0.079 nan 4.420 nan 0.000 0.253 717 P C -0.528 176.768 177.300 -0.006 0.000 1.281 717 P CA -0.190 62.906 63.100 -0.006 0.000 0.792 717 P CB -0.519 31.183 31.700 0.002 0.000 1.193 718 c N 0.907 119.498 118.600 -0.014 0.000 4.454 718 c HA -0.105 4.466 4.570 0.003 0.000 0.298 718 c C 1.124 175.215 174.090 0.002 0.000 1.384 718 c CA 0.924 57.246 56.329 -0.012 0.000 2.002 718 c CB -3.050 39.453 42.510 -0.011 0.000 1.249 718 c HN 0.504 nan 8.230 nan 0.000 0.783 719 D N -0.202 120.203 120.400 0.008 0.000 2.402 719 D HA 0.186 4.828 4.640 0.003 0.000 0.216 719 D C 0.521 176.837 176.300 0.028 0.000 1.128 719 D CA 0.881 54.891 54.000 0.018 0.000 0.833 719 D CB 0.160 40.972 40.800 0.019 0.000 0.971 719 D HN 0.723 nan 8.370 nan 0.000 0.503 720 T N -1.910 112.661 114.554 0.028 0.000 2.901 720 T HA 0.720 5.072 4.350 0.003 0.000 0.293 720 T C -0.308 174.415 174.700 0.038 0.000 1.084 720 T CA -0.970 61.155 62.100 0.043 0.000 1.008 720 T CB 2.400 71.305 68.868 0.062 0.000 1.170 720 T HN 0.236 nan 8.240 nan 0.000 0.509 721 M N -0.047 119.580 119.600 0.045 0.000 2.471 721 M HA 0.561 5.043 4.480 0.003 0.000 0.284 721 M C -1.377 174.949 176.300 0.043 0.000 1.203 721 M CA -1.026 54.298 55.300 0.040 0.000 0.915 721 M CB 2.267 34.884 32.600 0.028 0.000 1.734 721 M HN 0.668 nan 8.290 nan 0.000 0.485 722 K N 2.808 123.234 120.400 0.042 0.000 2.349 722 K HA 0.549 4.871 4.320 0.003 0.000 0.288 722 K C -0.952 175.659 176.600 0.019 0.000 1.058 722 K CA -0.473 55.834 56.287 0.035 0.000 0.953 722 K CB 0.763 33.288 32.500 0.041 0.000 0.997 722 K HN 0.694 nan 8.250 nan 0.000 0.477 723 V N 0.673 120.593 119.914 0.010 0.000 2.919 723 V HA 0.891 5.012 4.120 0.003 0.000 0.316 723 V C 0.188 176.282 176.094 -0.001 0.000 1.077 723 V CA 0.010 62.312 62.300 0.003 0.000 0.977 723 V CB 0.921 32.743 31.823 -0.001 0.000 1.039 723 V HN 1.067 nan 8.190 nan 0.000 0.441 724 G N 1.152 109.952 108.800 0.000 0.000 2.829 724 G HA2 0.347 4.309 3.960 0.003 0.000 0.628 724 G HA3 0.347 4.309 3.960 0.003 0.000 0.628 724 G C 0.170 175.070 174.900 -0.000 0.000 1.412 724 G CA -0.139 44.964 45.100 0.004 0.000 0.864 724 G HN 2.066 nan 8.290 nan 0.000 0.544 725 G N -0.292 108.510 108.800 0.004 0.000 2.599 725 G HA2 0.502 4.464 3.960 0.003 0.000 0.264 725 G HA3 0.502 4.464 3.960 0.003 0.000 0.264 725 G C 0.255 175.144 174.900 -0.020 0.000 1.200 725 G CA -0.088 45.008 45.100 -0.007 0.000 0.896 725 G HN 0.894 nan 8.290 nan 0.000 0.536 726 N N -0.676 117.997 118.700 -0.045 0.000 2.454 726 N HA 0.030 4.771 4.740 0.003 0.000 0.254 726 N C 1.098 176.559 175.510 -0.082 0.000 1.228 726 N CA -0.424 52.575 53.050 -0.086 0.000 0.900 726 N CB 1.397 39.815 38.487 -0.115 0.000 1.089 726 N HN 0.185 nan 8.380 nan 0.000 0.449 727 L N 0.868 121.994 121.223 -0.162 0.000 2.270 727 L HA 0.037 4.379 4.340 0.003 0.000 0.210 727 L C 0.562 177.291 176.870 -0.235 0.000 1.104 727 L CA 1.233 55.962 54.840 -0.184 0.000 0.804 727 L CB -0.409 41.356 42.059 -0.490 0.000 0.937 727 L HN 0.695 nan 8.230 nan 0.000 0.450 728 D N -4.089 116.119 120.400 -0.321 0.000 2.752 728 D HA 0.360 5.002 4.640 0.003 0.000 0.313 728 D C -0.874 175.304 176.300 -0.203 0.000 1.225 728 D CA -0.706 53.152 54.000 -0.236 0.000 0.976 728 D CB 1.001 41.606 40.800 -0.325 0.000 1.443 728 D HN -0.281 nan 8.370 nan 0.000 0.515 729 S N -0.775 114.826 115.700 -0.164 0.000 2.774 729 S HA 0.577 5.048 4.470 0.003 0.000 0.297 729 S C -0.525 173.967 174.600 -0.180 0.000 1.143 729 S CA -0.964 57.138 58.200 -0.165 0.000 1.090 729 S CB 0.724 63.852 63.200 -0.121 0.000 1.019 729 S HN 0.575 nan 8.310 nan 0.000 0.482 730 K N 1.044 121.306 120.400 -0.231 0.000 2.250 730 K HA 0.898 5.220 4.320 0.003 0.000 0.261 730 K C -0.376 176.028 176.600 -0.327 0.000 1.047 730 K CA -1.285 54.852 56.287 -0.249 0.000 0.884 730 K CB 1.123 33.480 32.500 -0.238 0.000 1.476 730 K HN 0.506 nan 8.250 nan 0.000 0.445 731 G N -0.079 108.510 108.800 -0.352 0.000 2.660 731 G HA2 0.526 4.488 3.960 0.003 0.000 0.294 731 G HA3 0.526 4.488 3.960 0.003 0.000 0.294 731 G C -1.864 172.788 174.900 -0.414 0.000 1.369 731 G CA -0.582 44.258 45.100 -0.433 0.000 0.912 731 G HN 0.297 nan 8.290 nan 0.000 0.479 732 Y N 0.184 120.170 120.300 -0.523 0.000 2.313 732 Y HA 0.618 5.170 4.550 0.002 0.000 0.332 732 Y C 0.960 176.512 175.900 -0.581 0.000 1.071 732 Y CA -1.013 56.710 58.100 -0.628 0.000 1.169 732 Y CB 1.693 39.535 38.460 -1.030 0.000 1.192 732 Y HN 0.647 nan 8.280 nan 0.000 0.487 733 G N 2.880 111.700 108.800 0.034 0.000 2.498 733 G HA2 0.569 4.531 3.960 0.003 0.000 0.312 733 G HA3 0.569 4.531 3.960 0.003 0.000 0.312 733 G C -0.979 174.299 174.900 0.629 0.000 1.230 733 G CA -0.933 44.377 45.100 0.349 0.000 0.968 733 G HN 0.402 nan 8.290 nan 0.000 0.481 734 I N 1.199 122.101 120.570 0.554 0.000 2.598 734 I HA 0.327 4.499 4.170 0.003 0.000 0.284 734 I C 0.863 177.087 176.117 0.178 0.000 1.140 734 I CA -0.384 61.094 61.300 0.297 0.000 1.420 734 I CB 0.418 38.511 38.000 0.155 0.000 1.387 734 I HN 0.474 nan 8.210 nan 0.000 0.553 735 A N 5.947 128.765 122.820 -0.002 0.000 2.337 735 A HA 0.851 5.172 4.320 0.003 0.000 0.329 735 A C 0.116 177.566 177.584 -0.222 0.000 1.146 735 A CA -0.382 51.482 52.037 -0.287 0.000 0.800 735 A CB 1.184 19.871 19.000 -0.523 0.000 1.220 735 A HN 0.797 nan 8.150 nan 0.000 0.472 736 T N -0.403 113.996 114.554 -0.258 0.000 2.906 736 T HA 0.728 5.080 4.350 0.003 0.000 0.295 736 T C -3.186 171.373 174.700 -0.236 0.000 1.075 736 T CA -2.153 59.825 62.100 -0.204 0.000 1.005 736 T CB 1.438 70.219 68.868 -0.145 0.000 1.136 736 T HN 0.296 nan 8.240 nan 0.000 0.498 737 P HA 0.125 nan 4.420 nan 0.000 0.265 737 P C -0.214 176.976 177.300 -0.183 0.000 1.187 737 P CA -0.281 62.696 63.100 -0.205 0.000 0.766 737 P CB 0.322 31.925 31.700 -0.161 0.000 0.820 738 K N 2.493 122.776 120.400 -0.194 0.000 2.473 738 K HA 0.075 4.397 4.320 0.003 0.000 0.277 738 K C 1.296 177.832 176.600 -0.107 0.000 1.052 738 K CA 1.394 57.592 56.287 -0.148 0.000 1.114 738 K CB -0.794 31.620 32.500 -0.143 0.000 0.869 738 K HN 0.809 nan 8.250 nan 0.000 0.481 739 G N 2.085 110.833 108.800 -0.086 0.000 2.176 739 G HA2 -0.313 3.649 3.960 0.003 0.000 0.253 739 G HA3 -0.313 3.649 3.960 0.003 0.000 0.253 739 G C 0.146 175.009 174.900 -0.061 0.000 0.979 739 G CA 0.397 45.459 45.100 -0.063 0.000 0.641 739 G HN 0.739 nan 8.290 nan 0.000 0.530 740 S N 0.416 116.070 115.700 -0.078 0.000 2.563 740 S HA 0.427 4.899 4.470 0.003 0.000 0.284 740 S C 1.955 176.521 174.600 -0.056 0.000 1.331 740 S CA 1.034 59.190 58.200 -0.075 0.000 1.047 740 S CB 0.960 64.100 63.200 -0.099 0.000 0.859 740 S HN 1.615 nan 8.310 nan 0.000 0.514 741 S N 4.490 120.162 115.700 -0.048 0.000 2.489 741 S HA 0.043 4.514 4.470 0.003 0.000 0.228 741 S C 1.731 176.318 174.600 -0.022 0.000 0.995 741 S CA 0.286 58.469 58.200 -0.029 0.000 0.934 741 S CB -0.491 62.696 63.200 -0.023 0.000 0.771 741 S HN 0.725 nan 8.310 nan 0.000 0.522 742 L N 1.293 122.490 121.223 -0.043 0.000 2.141 742 L HA 0.063 4.405 4.340 0.003 0.000 0.209 742 L C 2.913 179.781 176.870 -0.003 0.000 1.094 742 L CA 0.979 55.800 54.840 -0.030 0.000 0.763 742 L CB -1.127 40.868 42.059 -0.106 0.000 0.908 742 L HN 0.534 nan 8.230 nan 0.000 0.437 743 G N 0.106 108.892 108.800 -0.023 0.000 2.469 743 G HA2 -0.379 3.583 3.960 0.003 0.000 0.219 743 G HA3 -0.379 3.583 3.960 0.003 0.000 0.219 743 G C 1.382 176.290 174.900 0.013 0.000 1.150 743 G CA 1.079 46.171 45.100 -0.012 0.000 0.763 743 G HN 0.432 nan 8.290 nan 0.000 0.561 744 N N 1.230 119.937 118.700 0.013 0.000 2.007 744 N HA -0.168 4.574 4.740 0.003 0.000 0.197 744 N C 2.539 178.069 175.510 0.033 0.000 1.050 744 N CA 1.885 54.948 53.050 0.021 0.000 0.856 744 N CB -0.298 38.199 38.487 0.017 0.000 1.050 744 N HN 0.254 nan 8.380 nan 0.000 0.423 745 A N 1.036 123.884 122.820 0.047 0.000 1.930 745 A HA -0.078 4.244 4.320 0.003 0.000 0.217 745 A C 2.501 180.125 177.584 0.067 0.000 1.175 745 A CA 1.883 53.957 52.037 0.062 0.000 0.627 745 A CB -0.869 18.184 19.000 0.088 0.000 0.815 745 A HN 0.391 nan 8.150 nan 0.000 0.443 746 V N -0.810 119.151 119.914 0.079 0.000 2.358 746 V HA -0.229 3.893 4.120 0.003 0.000 0.246 746 V C 2.067 178.192 176.094 0.052 0.000 1.047 746 V CA 2.583 64.930 62.300 0.078 0.000 1.035 746 V CB -1.398 30.480 31.823 0.091 0.000 0.658 746 V HN 0.565 nan 8.190 nan 0.000 0.452 747 N N 1.040 119.770 118.700 0.051 0.000 2.069 747 N HA -0.144 4.597 4.740 0.003 0.000 0.191 747 N C 1.718 177.245 175.510 0.029 0.000 1.031 747 N CA 2.338 55.419 53.050 0.051 0.000 0.852 747 N CB -0.558 37.959 38.487 0.050 0.000 1.018 747 N HN 0.582 nan 8.380 nan 0.000 0.423 748 L N -0.153 121.081 121.223 0.019 0.000 2.043 748 L HA -0.204 4.138 4.340 0.003 0.000 0.212 748 L C 2.522 179.369 176.870 -0.039 0.000 1.075 748 L CA 1.441 56.280 54.840 -0.000 0.000 0.752 748 L CB -0.809 41.255 42.059 0.009 0.000 0.891 748 L HN 0.291 nan 8.230 nan 0.000 0.432 749 A N -0.230 122.559 122.820 -0.051 0.000 1.883 749 A HA -0.174 4.147 4.320 0.003 0.000 0.217 749 A C 2.350 179.849 177.584 -0.142 0.000 1.186 749 A CA 2.016 53.963 52.037 -0.150 0.000 0.624 749 A CB -0.932 18.012 19.000 -0.093 0.000 0.822 749 A HN 0.192 nan 8.150 nan 0.000 0.444 750 V N 0.218 120.107 119.914 -0.042 0.000 2.255 750 V HA -0.304 3.817 4.120 0.003 0.000 0.247 750 V C 2.604 178.704 176.094 0.009 0.000 1.051 750 V CA 2.189 64.496 62.300 0.013 0.000 1.018 750 V CB -0.862 31.023 31.823 0.104 0.000 0.641 750 V HN 0.584 nan 8.190 nan 0.000 0.445 751 L N -0.357 120.868 121.223 0.002 0.000 2.046 751 L HA -0.217 4.125 4.340 0.003 0.000 0.208 751 L C 2.587 179.441 176.870 -0.027 0.000 1.077 751 L CA 1.971 56.810 54.840 -0.001 0.000 0.747 751 L CB -0.677 41.383 42.059 0.002 0.000 0.896 751 L HN 0.324 nan 8.230 nan 0.000 0.432 752 K N 0.784 121.142 120.400 -0.069 0.000 2.026 752 K HA -0.174 4.148 4.320 0.003 0.000 0.208 752 K C 2.184 178.720 176.600 -0.107 0.000 1.048 752 K CA 1.300 57.526 56.287 -0.101 0.000 0.929 752 K CB -0.107 32.283 32.500 -0.182 0.000 0.713 752 K HN 0.209 nan 8.250 nan 0.000 0.439 753 L N 1.034 122.170 121.223 -0.145 0.000 2.042 753 L HA -0.239 4.103 4.340 0.003 0.000 0.210 753 L C 2.405 179.268 176.870 -0.011 0.000 1.076 753 L CA 1.500 56.289 54.840 -0.085 0.000 0.749 753 L CB -0.656 41.346 42.059 -0.094 0.000 0.893 753 L HN 0.361 nan 8.230 nan 0.000 0.432 754 N N 0.184 118.889 118.700 0.009 0.000 2.142 754 N HA -0.188 4.554 4.740 0.003 0.000 0.186 754 N C 1.752 177.273 175.510 0.018 0.000 1.023 754 N CA 1.407 54.478 53.050 0.034 0.000 0.852 754 N CB 0.076 38.590 38.487 0.044 0.000 0.998 754 N HN 0.299 nan 8.380 nan 0.000 0.424 755 E N -0.351 119.851 120.200 0.004 0.000 2.107 755 E HA -0.187 4.165 4.350 0.003 0.000 0.191 755 E C 1.600 178.203 176.600 0.006 0.000 0.982 755 E CA 0.885 57.287 56.400 0.003 0.000 0.809 755 E CB -0.147 29.552 29.700 -0.002 0.000 0.756 755 E HN 0.648 nan 8.360 nan 0.000 0.459 756 Q N 0.066 119.869 119.800 0.004 0.000 2.444 756 Q HA -0.003 4.339 4.340 0.003 0.000 0.206 756 Q C 0.981 176.993 176.000 0.020 0.000 0.948 756 Q CA 0.900 56.711 55.803 0.014 0.000 0.946 756 Q CB 0.481 29.230 28.738 0.019 0.000 1.027 756 Q HN 0.254 nan 8.270 nan 0.000 0.513 757 G N 1.269 110.082 108.800 0.022 0.000 2.176 757 G HA2 -0.269 3.693 3.960 0.003 0.000 0.253 757 G HA3 -0.269 3.693 3.960 0.003 0.000 0.253 757 G C 0.532 175.454 174.900 0.038 0.000 0.979 757 G CA 0.251 45.369 45.100 0.029 0.000 0.641 757 G HN 0.396 nan 8.290 nan 0.000 0.530 758 L N 0.540 121.783 121.223 0.034 0.000 2.156 758 L HA 0.180 4.522 4.340 0.003 0.000 0.208 758 L C 2.663 179.563 176.870 0.050 0.000 1.095 758 L CA 2.213 57.074 54.840 0.036 0.000 0.770 758 L CB -0.598 41.476 42.059 0.025 0.000 0.914 758 L HN 0.479 nan 8.230 nan 0.000 0.439 759 L N -0.500 120.766 121.223 0.071 0.000 2.141 759 L HA -0.182 4.160 4.340 0.003 0.000 0.209 759 L C 2.269 179.250 176.870 0.186 0.000 1.094 759 L CA 0.911 55.838 54.840 0.145 0.000 0.763 759 L CB -0.727 41.457 42.059 0.209 0.000 0.908 759 L HN 0.221 nan 8.230 nan 0.000 0.437 760 D N 0.934 121.403 120.400 0.116 0.000 2.117 760 D HA -0.159 4.483 4.640 0.003 0.000 0.198 760 D C 2.475 178.840 176.300 0.109 0.000 0.982 760 D CA 1.838 55.895 54.000 0.096 0.000 0.828 760 D CB -0.004 40.829 40.800 0.054 0.000 0.967 760 D HN 0.304 nan 8.370 nan 0.000 0.464 761 K N 0.986 121.441 120.400 0.092 0.000 2.032 761 K HA -0.136 4.186 4.320 0.003 0.000 0.209 761 K C 2.149 178.823 176.600 0.124 0.000 1.048 761 K CA 0.990 57.326 56.287 0.082 0.000 0.927 761 K CB -1.127 31.405 32.500 0.054 0.000 0.712 761 K HN 0.013 nan 8.250 nan 0.000 0.441 762 L N 0.657 121.980 121.223 0.166 0.000 2.056 762 L HA 0.003 4.344 4.340 0.003 0.000 0.207 762 L C 2.616 179.832 176.870 0.576 0.000 1.078 762 L CA 2.207 57.214 54.840 0.279 0.000 0.749 762 L CB -0.553 41.537 42.059 0.052 0.000 0.901 762 L HN 0.523 nan 8.230 nan 0.000 0.433 763 K N -0.446 120.286 120.400 0.554 0.000 2.063 763 K HA -0.183 4.139 4.320 0.003 0.000 0.208 763 K C 1.922 178.769 176.600 0.411 0.000 1.048 763 K CA 1.546 58.105 56.287 0.452 0.000 0.928 763 K CB -0.085 32.443 32.500 0.048 0.000 0.713 763 K HN 0.273 nan 8.250 nan 0.000 0.442 764 N N 0.803 119.652 118.700 0.248 0.000 2.106 764 N HA -0.166 4.576 4.740 0.003 0.000 0.188 764 N C 1.475 177.078 175.510 0.154 0.000 1.029 764 N CA 1.172 54.333 53.050 0.185 0.000 0.848 764 N CB -0.243 38.304 38.487 0.101 0.000 1.007 764 N HN 0.272 nan 8.380 nan 0.000 0.423 765 K N -0.070 120.370 120.400 0.067 0.000 2.034 765 K HA -0.184 4.138 4.320 0.003 0.000 0.214 765 K C 1.730 178.168 176.600 -0.270 0.000 1.051 765 K CA 1.735 57.896 56.287 -0.209 0.000 0.931 765 K CB -0.207 32.049 32.500 -0.406 0.000 0.715 765 K HN 0.236 nan 8.250 nan 0.000 0.446 766 W N -1.198 120.306 121.300 0.340 0.000 2.640 766 W HA 0.021 4.687 4.660 0.010 0.000 0.268 766 W C 1.998 178.650 176.519 0.221 0.000 1.263 766 W CA -0.328 57.167 57.345 0.250 0.000 1.344 766 W CB 0.038 29.648 29.460 0.250 0.000 1.093 766 W HN 0.227 nan 8.180 nan 0.000 0.603 767 W N -2.461 119.020 121.300 0.302 0.000 3.103 767 W HA -0.012 4.648 4.660 0.000 0.000 0.258 767 W C 2.699 179.327 176.519 0.182 0.000 1.001 767 W CA 1.229 58.756 57.345 0.303 0.000 1.940 767 W CB -1.252 28.347 29.460 0.231 0.000 1.116 767 W HN -0.130 nan 8.180 nan 0.000 0.600 768 Y N 1.414 121.927 120.300 0.356 0.000 2.206 768 Y HA -0.159 4.393 4.550 0.003 0.000 0.292 768 Y C 1.902 177.870 175.900 0.114 0.000 1.123 768 Y CA 2.124 60.340 58.100 0.193 0.000 1.142 768 Y CB -1.224 37.322 38.460 0.144 0.000 1.006 768 Y HN -0.111 nan 8.280 nan 0.000 0.518 769 D N 0.388 120.838 120.400 0.083 0.000 2.269 769 D HA 0.024 4.666 4.640 0.003 0.000 0.208 769 D C 1.919 178.226 176.300 0.013 0.000 0.963 769 D CA 1.415 55.427 54.000 0.019 0.000 0.864 769 D CB -0.445 40.335 40.800 -0.035 0.000 0.936 769 D HN 0.591 nan 8.370 nan 0.000 0.505 770 K N 1.354 121.788 120.400 0.058 0.000 2.551 770 K HA 0.249 4.571 4.320 0.003 0.000 0.192 770 K C 1.140 177.769 176.600 0.048 0.000 1.027 770 K CA 0.576 56.911 56.287 0.080 0.000 1.059 770 K CB -0.677 31.946 32.500 0.206 0.000 0.831 770 K HN 0.237 nan 8.250 nan 0.000 0.508 771 G N 1.406 110.229 108.800 0.038 0.000 2.339 771 G HA2 0.392 4.354 3.960 0.003 0.000 0.287 771 G HA3 0.392 4.354 3.960 0.003 0.000 0.287 771 G C 0.276 175.171 174.900 -0.009 0.000 1.163 771 G CA -0.107 44.995 45.100 0.004 0.000 0.872 771 G HN 0.540 nan 8.290 nan 0.000 0.464 772 E N 0.989 121.170 120.200 -0.032 0.000 2.624 772 E HA 0.187 4.538 4.350 0.003 0.000 0.210 772 E C 0.081 176.670 176.600 -0.019 0.000 0.997 772 E CA -0.430 55.957 56.400 -0.022 0.000 0.999 772 E CB 0.115 29.800 29.700 -0.024 0.000 1.040 772 E HN 0.316 nan 8.360 nan 0.000 0.469 773 c N 0.000 118.590 118.600 -0.017 0.000 2.653 773 c HA 0.000 4.572 4.570 0.003 0.000 0.325 773 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 773 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 773 c HN 0.000 nan 8.230 nan 0.000 0.568