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 2o93_1_M DATA FIRST_RESID 395 DATA SEQUENCE VPLEWPLSSQ SGSYELRIEV QPKPHHRAHY ETEGSRGAVK APTGGHPVVQ DATA SEQUENCE LHGYMENKPL GLQIFIGTAD ERILKPHAFY QVHRITGKTV TTTSYEKIVG DATA SEQUENCE NTKVLEIPLE PKNNMRATID CAGILKLRNA DIELRKGETD IGRKNTRVRL DATA SEQUENCE VFRVHIPESS GRIVSLQTAS NPIECSQRSA HELPMVERQD TDSCLVYGGQ DATA SEQUENCE QMILTGQNFT SESKVVFTEK TTDGQQIWEM EATVDKDKSQ PNMLFVEIPE DATA SEQUENCE YRNKHIRTPV KVNFYVINGK RKRSQPQHFT YHPV 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 395 V HA 0.000 nan 4.120 nan 0.000 0.244 395 V C 0.000 175.987 176.094 -0.178 0.000 1.182 395 V CA 0.000 62.148 62.300 -0.253 0.000 1.235 395 V CB 0.000 31.654 31.823 -0.281 0.000 1.184 396 P HA 0.268 nan 4.420 nan 0.000 0.268 396 P C 1.087 178.368 177.300 -0.031 0.000 1.204 396 P CA 0.251 63.283 63.100 -0.113 0.000 0.768 396 P CB 1.126 32.779 31.700 -0.078 0.000 0.842 397 L N 0.962 122.129 121.223 -0.094 0.000 1.965 397 L HA -0.201 4.139 4.340 0.000 0.000 0.226 397 L C 1.523 178.402 176.870 0.015 0.000 1.083 397 L CA 1.659 56.391 54.840 -0.179 0.000 0.790 397 L CB -0.813 41.021 42.059 -0.374 0.000 0.898 397 L HN 0.553 nan 8.230 nan 0.000 0.439 398 E N -0.652 119.581 120.200 0.054 0.000 2.081 398 E HA -0.016 4.334 4.350 0.000 0.000 0.270 398 E C -1.138 175.627 176.600 0.276 0.000 1.180 398 E CA -0.040 56.442 56.400 0.137 0.000 0.926 398 E CB 0.109 29.861 29.700 0.086 0.000 1.035 398 E HN 0.228 nan 8.360 nan 0.000 0.418 399 W N 4.888 126.207 121.300 0.030 0.000 3.645 399 W HA 0.249 4.909 4.660 0.000 0.000 0.285 399 W C -2.601 173.945 176.519 0.044 0.000 1.266 399 W CA -1.733 55.630 57.345 0.030 0.000 1.212 399 W CB 1.225 30.701 29.460 0.026 0.000 1.306 399 W HN 0.404 nan 8.180 nan 0.000 0.552 400 P HA 0.258 nan 4.420 nan 0.000 0.265 400 P C -0.968 176.377 177.300 0.074 0.000 1.222 400 P CA 0.591 63.612 63.100 -0.131 0.000 0.767 400 P CB 0.271 31.762 31.700 -0.348 0.000 0.801 401 L N 1.751 123.050 121.223 0.127 0.000 2.455 401 L HA 0.446 4.786 4.340 0.000 0.000 0.264 401 L C 0.285 177.217 176.870 0.104 0.000 0.968 401 L CA -0.747 54.194 54.840 0.168 0.000 0.827 401 L CB 2.363 44.554 42.059 0.220 0.000 1.317 401 L HN 0.249 nan 8.230 nan 0.000 0.407 402 S N -0.032 115.726 115.700 0.096 0.000 2.672 402 S HA 0.281 4.751 4.470 0.000 0.000 0.276 402 S C 1.032 175.675 174.600 0.073 0.000 1.207 402 S CA 0.086 58.329 58.200 0.071 0.000 1.002 402 S CB 1.536 64.776 63.200 0.066 0.000 0.998 402 S HN 0.725 nan 8.310 nan 0.000 0.542 403 S N 1.067 116.803 115.700 0.059 0.000 2.558 403 S HA 0.146 4.616 4.470 0.000 0.000 0.217 403 S C 0.334 174.973 174.600 0.065 0.000 0.975 403 S CA -0.164 58.070 58.200 0.057 0.000 0.912 403 S CB -0.505 62.722 63.200 0.046 0.000 0.776 403 S HN 0.838 nan 8.310 nan 0.000 0.526 404 Q N -0.028 119.815 119.800 0.072 0.000 2.345 404 Q HA 0.728 5.068 4.340 0.000 0.000 0.275 404 Q C -1.455 174.609 176.000 0.107 0.000 1.063 404 Q CA -0.835 55.023 55.803 0.093 0.000 0.819 404 Q CB 1.839 30.616 28.738 0.064 0.000 1.356 404 Q HN 0.079 nan 8.270 nan 0.000 0.418 405 S N 1.206 116.999 115.700 0.155 0.000 2.546 405 S HA 0.720 5.190 4.470 0.000 0.000 0.272 405 S C 0.427 175.131 174.600 0.173 0.000 1.140 405 S CA 0.645 58.940 58.200 0.158 0.000 0.920 405 S CB 1.247 64.556 63.200 0.182 0.000 1.083 405 S HN 1.532 nan 8.310 nan 0.000 0.476 406 G N 3.528 112.385 108.800 0.096 0.000 2.652 406 G HA2 -0.305 3.655 3.960 0.000 0.000 0.318 406 G HA3 -0.305 3.655 3.960 0.000 0.000 0.318 406 G C 0.684 175.565 174.900 -0.032 0.000 1.295 406 G CA 0.798 45.912 45.100 0.024 0.000 0.999 406 G HN 2.054 nan 8.290 nan 0.000 0.548 407 S N -0.315 115.274 115.700 -0.185 0.000 2.602 407 S HA 0.552 5.022 4.470 0.000 0.000 0.246 407 S C -0.138 174.348 174.600 -0.191 0.000 1.009 407 S CA -0.203 57.879 58.200 -0.196 0.000 1.052 407 S CB -0.090 62.962 63.200 -0.247 0.000 0.778 407 S HN 0.570 nan 8.310 nan 0.000 0.455 408 Y N 1.164 121.506 120.300 0.069 0.000 2.350 408 Y HA 0.614 5.164 4.550 -0.001 0.000 0.338 408 Y C 0.144 176.084 175.900 0.067 0.000 0.961 408 Y CA -0.865 57.285 58.100 0.084 0.000 1.100 408 Y CB 1.456 39.967 38.460 0.085 0.000 1.179 408 Y HN 0.310 nan 8.280 nan 0.000 0.454 409 E N 3.615 123.962 120.200 0.245 0.000 2.278 409 E HA 0.380 4.730 4.350 0.000 0.000 0.272 409 E C -2.181 174.497 176.600 0.130 0.000 0.890 409 E CA -0.993 55.486 56.400 0.131 0.000 0.770 409 E CB 1.811 31.534 29.700 0.039 0.000 1.212 409 E HN 0.583 nan 8.360 nan 0.000 0.415 410 L N 4.843 126.116 121.223 0.084 0.000 2.265 410 L HA 0.514 4.854 4.340 0.000 0.000 0.289 410 L C -0.909 175.986 176.870 0.042 0.000 1.033 410 L CA -0.068 54.813 54.840 0.068 0.000 0.814 410 L CB 0.714 42.799 42.059 0.043 0.000 1.203 410 L HN 0.524 nan 8.230 nan 0.000 0.423 411 R N 5.138 125.665 120.500 0.044 0.000 2.803 411 R HA 0.550 4.890 4.340 0.000 0.000 0.276 411 R C -0.923 175.361 176.300 -0.026 0.000 0.978 411 R CA -1.069 55.035 56.100 0.006 0.000 0.939 411 R CB 1.973 32.258 30.300 -0.024 0.000 1.179 411 R HN 0.479 nan 8.270 nan 0.000 0.472 412 I N 3.614 124.167 120.570 -0.028 0.000 2.257 412 I HA 0.045 4.215 4.170 0.000 0.000 0.290 412 I C 1.205 177.299 176.117 -0.038 0.000 1.137 412 I CA 0.155 61.418 61.300 -0.063 0.000 1.255 412 I CB 0.503 38.504 38.000 0.003 0.000 1.485 412 I HN 0.553 nan 8.210 nan 0.000 0.534 413 E N 3.177 123.355 120.200 -0.037 0.000 2.171 413 E HA -0.102 4.248 4.350 0.000 0.000 0.197 413 E C 0.305 176.897 176.600 -0.014 0.000 0.997 413 E CA 1.040 57.436 56.400 -0.007 0.000 0.810 413 E CB 0.388 30.095 29.700 0.010 0.000 0.738 413 E HN 0.305 nan 8.360 nan 0.000 0.467 414 V N 2.769 122.666 119.914 -0.030 0.000 2.445 414 V HA 0.084 4.204 4.120 0.000 0.000 0.283 414 V C -0.163 175.929 176.094 -0.005 0.000 1.014 414 V CA -0.650 61.641 62.300 -0.014 0.000 0.852 414 V CB 1.767 33.584 31.823 -0.010 0.000 1.021 414 V HN -0.007 nan 8.190 nan 0.000 0.435 415 Q N 5.929 125.734 119.800 0.009 0.000 2.392 415 Q HA 0.299 4.639 4.340 0.000 0.000 0.262 415 Q C -2.125 173.892 176.000 0.028 0.000 1.003 415 Q CA -1.155 54.664 55.803 0.026 0.000 0.888 415 Q CB 1.299 30.050 28.738 0.023 0.000 1.260 415 Q HN 0.425 nan 8.270 nan 0.000 0.435 416 P HA 0.135 nan 4.420 nan 0.000 0.279 416 P C -0.656 176.658 177.300 0.022 0.000 1.282 416 P CA -0.342 62.776 63.100 0.030 0.000 0.788 416 P CB 0.955 32.670 31.700 0.025 0.000 1.139 417 K N 0.233 120.647 120.400 0.024 0.000 2.180 417 K HA 0.141 4.461 4.320 0.000 0.000 0.251 417 K C -1.589 175.035 176.600 0.040 0.000 1.014 417 K CA -1.136 55.171 56.287 0.032 0.000 0.913 417 K CB -0.535 31.989 32.500 0.041 0.000 1.008 417 K HN 0.264 nan 8.250 nan 0.000 0.490 418 P HA -0.104 nan 4.420 nan 0.000 0.217 418 P C -0.451 176.916 177.300 0.112 0.000 1.151 418 P CA 1.302 64.441 63.100 0.065 0.000 0.828 418 P CB 0.182 31.919 31.700 0.062 0.000 0.788 419 H N -1.387 117.698 119.070 0.025 0.000 2.670 419 H HA 0.563 5.119 4.556 0.000 0.000 0.361 419 H C -1.095 174.284 175.328 0.085 0.000 1.169 419 H CA -1.053 55.014 56.048 0.031 0.000 1.198 419 H CB 0.895 30.662 29.762 0.008 0.000 1.700 419 H HN -0.132 nan 8.280 nan 0.000 0.542 420 H N 2.303 120.796 119.070 -0.962 0.000 3.022 420 H HA 0.173 4.729 4.556 0.000 0.000 0.307 420 H C -0.933 174.060 175.328 -0.559 0.000 1.490 420 H CA -0.588 55.053 56.048 -0.678 0.000 1.584 420 H CB 0.092 29.683 29.762 -0.285 0.000 2.045 420 H HN 0.747 nan 8.280 nan 0.000 0.672 421 R N 2.991 122.993 120.500 -0.830 0.000 2.485 421 R HA 0.257 4.597 4.340 0.000 0.000 0.304 421 R C -0.311 175.890 176.300 -0.165 0.000 0.934 421 R CA 0.735 56.703 56.100 -0.220 0.000 1.102 421 R CB 0.127 30.409 30.300 -0.031 0.000 0.906 421 R HN 0.544 nan 8.270 nan 0.000 0.407 422 A N 4.835 127.690 122.820 0.058 0.000 2.287 422 A HA 0.276 4.596 4.320 0.000 0.000 0.273 422 A C -0.445 177.227 177.584 0.147 0.000 1.091 422 A CA -0.518 51.594 52.037 0.126 0.000 0.817 422 A CB 0.405 19.506 19.000 0.169 0.000 1.069 422 A HN 0.968 nan 8.150 nan 0.000 0.492 423 H N -0.960 118.164 119.070 0.089 0.000 2.621 423 H HA 0.613 5.169 4.556 -0.000 0.000 0.360 423 H C -1.721 173.668 175.328 0.102 0.000 1.163 423 H CA -0.581 55.544 56.048 0.128 0.000 1.194 423 H CB 0.567 30.360 29.762 0.051 0.000 1.649 423 H HN 0.511 nan 8.280 nan 0.000 0.532 424 Y N 0.697 121.071 120.300 0.123 0.000 2.374 424 Y HA 0.083 4.633 4.550 0.000 0.000 0.322 424 Y C 1.846 177.833 175.900 0.145 0.000 1.275 424 Y CA -0.440 57.703 58.100 0.073 0.000 1.307 424 Y CB 0.958 39.454 38.460 0.060 0.000 1.282 424 Y HN 0.726 nan 8.280 nan 0.000 0.509 425 E N -0.311 120.026 120.200 0.228 0.000 2.204 425 E HA -0.157 4.193 4.350 0.000 0.000 0.195 425 E C 1.551 178.265 176.600 0.189 0.000 0.990 425 E CA 1.706 58.225 56.400 0.199 0.000 0.821 425 E CB -0.048 29.729 29.700 0.127 0.000 0.750 425 E HN 0.785 nan 8.360 nan 0.000 0.477 426 T N -1.697 112.973 114.554 0.194 0.000 3.160 426 T HA 0.050 4.400 4.350 0.000 0.000 0.257 426 T C 0.616 175.384 174.700 0.113 0.000 1.147 426 T CA 0.209 62.386 62.100 0.128 0.000 1.064 426 T CB 0.086 69.010 68.868 0.095 0.000 0.949 426 T HN -0.007 nan 8.240 nan 0.000 0.526 427 E N 0.023 120.320 120.200 0.161 0.000 2.303 427 E HA 0.596 4.946 4.350 0.000 0.000 0.254 427 E C 0.772 177.428 176.600 0.094 0.000 0.979 427 E CA -1.090 55.381 56.400 0.118 0.000 0.843 427 E CB 1.321 31.114 29.700 0.155 0.000 1.245 427 E HN 0.279 nan 8.360 nan 0.000 0.413 428 G N 0.290 109.103 108.800 0.023 0.000 2.514 428 G HA2 0.138 4.098 3.960 0.000 0.000 0.245 428 G HA3 0.138 4.098 3.960 0.000 0.000 0.245 428 G C -0.130 174.645 174.900 -0.208 0.000 1.488 428 G CA -0.136 44.938 45.100 -0.044 0.000 1.063 428 G HN 0.333 nan 8.290 nan 0.000 0.557 429 S N -1.931 113.533 115.700 -0.392 0.000 2.654 429 S HA 0.442 4.912 4.470 0.000 0.000 0.283 429 S C 0.650 174.880 174.600 -0.617 0.000 1.180 429 S CA -0.651 56.950 58.200 -0.999 0.000 1.021 429 S CB 1.715 64.468 63.200 -0.744 0.000 1.018 429 S HN 0.448 nan 8.310 nan 0.000 0.532 430 R N 1.386 121.533 120.500 -0.588 0.000 2.507 430 R HA 0.370 4.710 4.340 0.000 0.000 0.298 430 R C 0.948 177.203 176.300 -0.075 0.000 0.999 430 R CA 0.421 56.425 56.100 -0.161 0.000 1.082 430 R CB 0.202 30.496 30.300 -0.010 0.000 1.246 430 R HN 1.043 nan 8.270 nan 0.000 0.553 431 G N 0.474 109.211 108.800 -0.105 0.000 2.728 431 G HA2 -0.147 3.813 3.960 0.000 0.000 0.294 431 G HA3 -0.147 3.813 3.960 0.000 0.000 0.294 431 G C -0.649 174.342 174.900 0.153 0.000 1.342 431 G CA -0.574 44.539 45.100 0.021 0.000 0.866 431 G HN 0.323 nan 8.290 nan 0.000 0.534 432 A N -0.961 121.956 122.820 0.161 0.000 2.286 432 A HA 0.768 5.088 4.320 0.000 0.000 0.286 432 A C 0.805 178.503 177.584 0.190 0.000 1.097 432 A CA 0.281 52.406 52.037 0.146 0.000 0.821 432 A CB 0.850 19.903 19.000 0.088 0.000 1.076 432 A HN 2.053 nan 8.150 nan 0.000 0.490 433 V N 2.006 121.890 119.914 -0.050 0.000 2.529 433 V HA 0.127 4.247 4.120 0.000 0.000 0.292 433 V C 0.436 176.605 176.094 0.125 0.000 1.028 433 V CA 0.302 62.519 62.300 -0.138 0.000 1.074 433 V CB -0.457 31.208 31.823 -0.264 0.000 0.958 433 V HN 0.849 nan 8.190 nan 0.000 0.481 434 K N 2.915 123.387 120.400 0.119 0.000 2.258 434 K HA 0.852 5.172 4.320 0.000 0.000 0.236 434 K C -0.092 176.505 176.600 -0.006 0.000 1.008 434 K CA -0.671 55.627 56.287 0.018 0.000 0.869 434 K CB 2.007 34.452 32.500 -0.091 0.000 1.171 434 K HN 0.748 nan 8.250 nan 0.000 0.447 435 A N 1.076 123.859 122.820 -0.061 0.000 2.269 435 A HA 0.383 4.703 4.320 0.000 0.000 0.319 435 A C -1.993 175.570 177.584 -0.035 0.000 1.110 435 A CA -1.565 50.455 52.037 -0.028 0.000 0.847 435 A CB 0.135 19.119 19.000 -0.027 0.000 1.161 435 A HN 0.430 nan 8.150 nan 0.000 0.497 436 P HA -0.199 nan 4.420 nan 0.000 0.216 436 P C 1.698 178.985 177.300 -0.022 0.000 1.153 436 P CA 2.583 65.677 63.100 -0.010 0.000 0.858 436 P CB -0.149 31.550 31.700 -0.001 0.000 0.789 437 T N -4.577 109.960 114.554 -0.029 0.000 2.897 437 T HA -0.045 4.305 4.350 0.000 0.000 0.271 437 T C 1.661 176.332 174.700 -0.049 0.000 1.084 437 T CA 1.667 63.748 62.100 -0.032 0.000 1.123 437 T CB -1.099 67.751 68.868 -0.030 0.000 0.865 437 T HN 0.301 nan 8.240 nan 0.000 0.496 438 G N -0.253 108.500 108.800 -0.077 0.000 2.231 438 G HA2 -0.006 3.954 3.960 0.000 0.000 0.206 438 G HA3 -0.006 3.954 3.960 0.000 0.000 0.206 438 G C 0.590 175.374 174.900 -0.193 0.000 0.996 438 G CA -0.038 45.001 45.100 -0.102 0.000 0.645 438 G HN 0.985 nan 8.290 nan 0.000 0.498 439 G N -0.711 107.980 108.800 -0.181 0.000 2.624 439 G HA2 0.566 4.526 3.960 0.000 0.000 0.217 439 G HA3 0.566 4.526 3.960 0.000 0.000 0.217 439 G C -0.165 174.455 174.900 -0.468 0.000 1.506 439 G CA -0.057 44.894 45.100 -0.247 0.000 1.072 439 G HN 0.451 nan 8.290 nan 0.000 0.568 440 H N -0.626 118.446 119.070 0.004 0.000 2.907 440 H HA 0.412 4.968 4.556 0.000 0.000 0.361 440 H C -2.145 173.178 175.328 -0.007 0.000 1.194 440 H CA -1.149 54.901 56.048 0.004 0.000 1.152 440 H CB 1.961 31.726 29.762 0.005 0.000 1.867 440 H HN 0.273 nan 8.280 nan 0.000 0.561 441 P HA 0.149 nan 4.420 nan 0.000 0.274 441 P C -0.560 176.732 177.300 -0.014 0.000 1.246 441 P CA -0.290 62.836 63.100 0.044 0.000 0.795 441 P CB 1.313 33.052 31.700 0.065 0.000 1.006 442 V N 1.277 121.143 119.914 -0.081 0.000 2.760 442 V HA 0.340 4.460 4.120 0.000 0.000 0.309 442 V C 0.097 176.061 176.094 -0.218 0.000 1.077 442 V CA -0.673 61.553 62.300 -0.124 0.000 0.910 442 V CB 2.425 34.212 31.823 -0.060 0.000 1.008 442 V HN 0.295 nan 8.190 nan 0.000 0.424 443 V N 3.791 123.532 119.914 -0.289 0.000 2.864 443 V HA 0.707 4.827 4.120 0.000 0.000 0.314 443 V C -0.577 175.415 176.094 -0.169 0.000 1.073 443 V CA -0.480 61.624 62.300 -0.328 0.000 0.956 443 V CB 2.007 33.447 31.823 -0.638 0.000 1.023 443 V HN 0.958 nan 8.190 nan 0.000 0.435 444 Q N 1.906 121.656 119.800 -0.084 0.000 2.391 444 Q HA 0.625 4.965 4.340 0.000 0.000 0.279 444 Q C -2.299 173.733 176.000 0.054 0.000 1.028 444 Q CA -0.755 55.026 55.803 -0.037 0.000 0.836 444 Q CB 2.495 31.224 28.738 -0.015 0.000 1.414 444 Q HN 0.623 nan 8.270 nan 0.000 0.397 445 L N 3.795 125.011 121.223 -0.011 0.000 2.294 445 L HA 0.473 4.813 4.340 0.000 0.000 0.283 445 L C -1.435 175.484 176.870 0.083 0.000 1.015 445 L CA -0.043 54.834 54.840 0.061 0.000 0.831 445 L CB 0.971 43.000 42.059 -0.050 0.000 1.217 445 L HN 0.680 nan 8.230 nan 0.000 0.420 446 H N 3.915 123.034 119.070 0.082 0.000 2.472 446 H HA 0.538 5.094 4.556 0.001 0.000 0.335 446 H C 0.798 176.229 175.328 0.171 0.000 1.136 446 H CA -0.041 56.069 56.048 0.103 0.000 1.264 446 H CB 1.716 31.517 29.762 0.064 0.000 1.486 446 H HN 0.875 nan 8.280 nan 0.000 0.517 447 G N 1.750 110.700 108.800 0.250 0.000 2.195 447 G HA2 -0.287 3.673 3.960 0.000 0.000 0.224 447 G HA3 -0.287 3.673 3.960 0.000 0.000 0.224 447 G C -0.207 174.841 174.900 0.248 0.000 0.990 447 G CA -0.307 44.898 45.100 0.176 0.000 0.639 447 G HN 0.601 nan 8.290 nan 0.000 0.514 448 Y N 2.069 122.484 120.300 0.192 0.000 2.442 448 Y HA 0.553 5.103 4.550 0.000 0.000 0.330 448 Y C 1.510 177.470 175.900 0.100 0.000 1.129 448 Y CA -0.106 58.114 58.100 0.199 0.000 1.365 448 Y CB 0.577 39.110 38.460 0.122 0.000 1.233 448 Y HN 0.091 nan 8.280 nan 0.000 0.529 449 M N 1.568 120.978 119.600 -0.316 0.000 2.858 449 M HA 0.066 4.546 4.480 0.000 0.000 0.255 449 M C 0.680 176.713 176.300 -0.445 0.000 1.336 449 M CA 0.452 55.585 55.300 -0.277 0.000 1.220 449 M CB -0.697 31.802 32.600 -0.168 0.000 1.252 449 M HN 0.527 nan 8.290 nan 0.000 0.538 450 E N 1.610 121.354 120.200 -0.759 0.000 2.552 450 E HA -0.170 4.180 4.350 0.000 0.000 0.269 450 E C 0.314 176.704 176.600 -0.350 0.000 1.287 450 E CA 0.694 56.752 56.400 -0.570 0.000 1.120 450 E CB 0.203 29.547 29.700 -0.594 0.000 1.010 450 E HN 0.217 nan 8.360 nan 0.000 0.489 451 N N -0.490 118.150 118.700 -0.100 0.000 2.170 451 N HA -0.020 4.720 4.740 0.000 0.000 0.222 451 N C -1.130 174.439 175.510 0.099 0.000 1.218 451 N CA 0.006 53.069 53.050 0.022 0.000 0.889 451 N CB 0.422 38.908 38.487 -0.002 0.000 1.083 451 N HN 0.055 nan 8.380 nan 0.000 0.520 452 K N 2.056 122.548 120.400 0.153 0.000 2.211 452 K HA 0.388 4.708 4.320 0.000 0.000 0.275 452 K C -2.453 174.258 176.600 0.186 0.000 1.024 452 K CA -2.020 54.353 56.287 0.143 0.000 0.887 452 K CB 0.899 33.467 32.500 0.113 0.000 1.084 452 K HN 0.171 nan 8.250 nan 0.000 0.463 453 P HA 0.109 nan 4.420 nan 0.000 0.268 453 P C -0.293 176.985 177.300 -0.037 0.000 1.208 453 P CA -0.095 63.015 63.100 0.016 0.000 0.777 453 P CB 0.844 32.543 31.700 -0.001 0.000 0.875 454 L N 0.322 121.470 121.223 -0.124 0.000 2.260 454 L HA 0.719 5.059 4.340 0.000 0.000 0.265 454 L C 0.946 177.750 176.870 -0.109 0.000 1.015 454 L CA -1.025 53.730 54.840 -0.142 0.000 0.826 454 L CB 1.702 43.603 42.059 -0.264 0.000 1.373 454 L HN 0.432 nan 8.230 nan 0.000 0.450 455 G N 0.922 109.669 108.800 -0.088 0.000 2.487 455 G HA2 0.539 4.499 3.960 0.000 0.000 0.314 455 G HA3 0.539 4.499 3.960 0.000 0.000 0.314 455 G C -1.587 173.285 174.900 -0.047 0.000 1.267 455 G CA -0.313 44.748 45.100 -0.064 0.000 0.937 455 G HN 0.255 nan 8.290 nan 0.000 0.481 456 L N 1.797 123.004 121.223 -0.027 0.000 2.292 456 L HA 0.458 4.798 4.340 0.000 0.000 0.284 456 L C 0.181 177.090 176.870 0.065 0.000 1.065 456 L CA -0.362 54.482 54.840 0.006 0.000 0.806 456 L CB 1.216 43.281 42.059 0.009 0.000 1.175 456 L HN 0.517 nan 8.230 nan 0.000 0.431 457 Q N 5.551 125.402 119.800 0.086 0.000 2.245 457 Q HA 0.612 4.952 4.340 0.000 0.000 0.256 457 Q C -1.216 174.893 176.000 0.181 0.000 0.942 457 Q CA -0.557 55.324 55.803 0.131 0.000 0.896 457 Q CB 2.534 31.348 28.738 0.126 0.000 1.272 457 Q HN 0.618 nan 8.270 nan 0.000 0.442 458 I N 2.697 123.367 120.570 0.166 0.000 2.582 458 I HA 0.568 4.738 4.170 0.000 0.000 0.292 458 I C -0.914 175.280 176.117 0.128 0.000 1.066 458 I CA -0.958 60.364 61.300 0.037 0.000 1.053 458 I CB 1.413 39.444 38.000 0.052 0.000 1.241 458 I HN 0.569 nan 8.210 nan 0.000 0.421 459 F N 5.022 124.869 119.950 -0.171 0.000 2.703 459 F HA 0.603 5.129 4.527 -0.000 0.000 0.308 459 F C -1.810 173.909 175.800 -0.134 0.000 1.126 459 F CA -1.193 56.743 58.000 -0.106 0.000 0.959 459 F CB 0.865 39.832 39.000 -0.054 0.000 1.297 459 F HN 0.024 nan 8.300 nan 0.000 0.441 460 I N 2.893 123.490 120.570 0.044 0.000 2.337 460 I HA 0.491 4.661 4.170 0.000 0.000 0.291 460 I C 0.717 176.909 176.117 0.125 0.000 1.046 460 I CA -0.056 61.222 61.300 -0.036 0.000 1.324 460 I CB 0.174 38.194 38.000 0.033 0.000 1.409 460 I HN 0.920 nan 8.210 nan 0.000 0.494 461 G N 4.796 113.578 108.800 -0.031 0.000 2.887 461 G HA2 0.624 4.584 3.960 0.000 0.000 0.277 461 G HA3 0.624 4.584 3.960 0.000 0.000 0.277 461 G C -0.216 174.791 174.900 0.179 0.000 1.346 461 G CA -0.366 44.814 45.100 0.133 0.000 1.058 461 G HN 0.562 nan 8.290 nan 0.000 0.535 462 T N -3.014 111.629 114.554 0.149 0.000 2.899 462 T HA 0.544 4.894 4.350 0.000 0.000 0.284 462 T C 0.927 175.673 174.700 0.077 0.000 1.004 462 T CA 0.313 62.483 62.100 0.116 0.000 1.043 462 T CB 1.758 70.631 68.868 0.007 0.000 1.013 462 T HN 0.939 nan 8.240 nan 0.000 0.518 463 A N 0.968 123.836 122.820 0.081 0.000 2.127 463 A HA 0.274 4.594 4.320 0.000 0.000 0.204 463 A C 0.875 178.478 177.584 0.032 0.000 1.243 463 A CA 0.270 52.335 52.037 0.046 0.000 0.887 463 A CB -0.582 18.448 19.000 0.050 0.000 0.933 463 A HN 0.982 nan 8.150 nan 0.000 0.479 464 D N 1.051 121.469 120.400 0.031 0.000 2.307 464 D HA -0.131 4.509 4.640 0.000 0.000 0.234 464 D C 1.182 177.489 176.300 0.012 0.000 1.308 464 D CA 0.511 54.522 54.000 0.018 0.000 0.886 464 D CB 0.319 41.124 40.800 0.008 0.000 1.202 464 D HN 0.421 nan 8.370 nan 0.000 0.479 465 E N 1.259 121.464 120.200 0.008 0.000 2.021 465 E HA -0.279 4.071 4.350 0.000 0.000 0.200 465 E C 0.399 177.001 176.600 0.002 0.000 1.015 465 E CA 0.804 57.206 56.400 0.004 0.000 0.824 465 E CB -0.719 28.983 29.700 0.002 0.000 0.762 465 E HN 0.551 nan 8.360 nan 0.000 0.454 466 R N 0.731 121.231 120.500 0.000 0.000 2.545 466 R HA -0.086 4.254 4.340 0.000 0.000 0.269 466 R C 0.476 176.777 176.300 0.002 0.000 0.970 466 R CA -0.202 55.897 56.100 -0.002 0.000 1.096 466 R CB -0.187 30.112 30.300 -0.002 0.000 0.889 466 R HN 0.210 nan 8.270 nan 0.000 0.422 467 I N 2.818 123.387 120.570 -0.003 0.000 2.815 467 I HA -0.140 4.030 4.170 0.000 0.000 0.291 467 I C 0.448 176.580 176.117 0.025 0.000 1.209 467 I CA 0.387 61.689 61.300 0.002 0.000 1.431 467 I CB 0.240 38.230 38.000 -0.018 0.000 1.351 467 I HN 0.362 nan 8.210 nan 0.000 0.585 468 L N 7.708 128.956 121.223 0.041 0.000 2.742 468 L HA -0.110 4.230 4.340 0.000 0.000 0.297 468 L C 0.076 177.014 176.870 0.113 0.000 1.238 468 L CA 1.242 56.127 54.840 0.076 0.000 0.895 468 L CB -0.863 41.248 42.059 0.087 0.000 1.166 468 L HN 0.774 nan 8.230 nan 0.000 0.494 469 K N 5.642 126.124 120.400 0.137 0.000 2.562 469 K HA 0.495 4.815 4.320 0.000 0.000 0.267 469 K C -2.793 173.931 176.600 0.206 0.000 0.938 469 K CA -1.543 54.830 56.287 0.145 0.000 0.840 469 K CB 2.409 34.951 32.500 0.070 0.000 1.390 469 K HN 0.186 nan 8.250 nan 0.000 0.428 470 P HA -0.062 nan 4.420 nan 0.000 0.264 470 P C -1.221 176.202 177.300 0.205 0.000 1.193 470 P CA 0.082 63.333 63.100 0.252 0.000 0.763 470 P CB 0.211 31.949 31.700 0.064 0.000 0.810 471 H N 3.875 123.057 119.070 0.186 0.000 3.086 471 H HA 0.152 4.708 4.556 -0.000 0.000 0.265 471 H C 1.263 176.667 175.328 0.127 0.000 1.092 471 H CA 0.014 56.182 56.048 0.199 0.000 1.487 471 H CB 0.463 30.395 29.762 0.283 0.000 1.514 471 H HN 0.444 nan 8.280 nan 0.000 0.497 472 A N 4.647 127.574 122.820 0.177 0.000 2.186 472 A HA -0.159 4.161 4.320 0.000 0.000 0.219 472 A C 1.185 178.560 177.584 -0.349 0.000 1.159 472 A CA 0.949 52.902 52.037 -0.140 0.000 0.680 472 A CB -0.467 18.307 19.000 -0.376 0.000 0.787 472 A HN 0.604 nan 8.150 nan 0.000 0.467 473 F N -3.039 117.061 119.950 0.251 0.000 2.653 473 F HA 0.366 4.893 4.527 0.000 0.000 0.304 473 F C -0.244 175.173 175.800 -0.639 0.000 1.092 473 F CA -0.272 57.619 58.000 -0.183 0.000 1.279 473 F CB 0.312 39.189 39.000 -0.206 0.000 1.044 473 F HN 0.093 nan 8.300 nan 0.000 0.564 474 Y N -0.038 120.269 120.300 0.011 0.000 2.553 474 Y HA 0.605 5.155 4.550 -0.000 0.000 0.347 474 Y C -0.401 175.477 175.900 -0.037 0.000 1.019 474 Y CA -1.442 56.599 58.100 -0.098 0.000 1.032 474 Y CB 1.634 39.958 38.460 -0.225 0.000 1.284 474 Y HN -0.238 nan 8.280 nan 0.000 0.466 475 Q N 1.666 121.537 119.800 0.119 0.000 2.359 475 Q HA 0.477 4.817 4.340 0.000 0.000 0.274 475 Q C -0.987 175.061 176.000 0.080 0.000 1.074 475 Q CA -1.025 54.826 55.803 0.080 0.000 0.810 475 Q CB 3.061 31.817 28.738 0.031 0.000 1.342 475 Q HN 0.665 nan 8.270 nan 0.000 0.427 476 V N -0.140 119.821 119.914 0.078 0.000 2.655 476 V HA 0.244 4.364 4.120 0.000 0.000 0.300 476 V C 0.035 176.200 176.094 0.117 0.000 1.044 476 V CA -0.165 62.180 62.300 0.075 0.000 1.095 476 V CB 0.761 32.618 31.823 0.057 0.000 0.952 476 V HN 0.726 nan 8.190 nan 0.000 0.485 477 H N 5.336 124.439 119.070 0.054 0.000 2.476 477 H HA 0.413 4.969 4.556 -0.000 0.000 0.328 477 H C 0.011 175.387 175.328 0.080 0.000 1.073 477 H CA -0.746 55.361 56.048 0.098 0.000 1.229 477 H CB 1.238 31.132 29.762 0.220 0.000 1.432 477 H HN 0.944 nan 8.280 nan 0.000 0.477 478 R N 5.965 126.394 120.500 -0.118 0.000 2.316 478 R HA 0.153 4.493 4.340 0.000 0.000 0.314 478 R C -0.407 175.943 176.300 0.083 0.000 1.069 478 R CA -0.476 55.612 56.100 -0.019 0.000 0.959 478 R CB 0.062 30.312 30.300 -0.083 0.000 0.987 478 R HN 0.441 nan 8.270 nan 0.000 0.446 479 I N 4.110 124.768 120.570 0.147 0.000 2.342 479 I HA 0.106 4.276 4.170 0.000 0.000 0.291 479 I C 0.641 176.789 176.117 0.052 0.000 1.010 479 I CA 0.032 61.415 61.300 0.140 0.000 1.308 479 I CB 1.267 39.324 38.000 0.095 0.000 1.400 479 I HN 0.644 nan 8.210 nan 0.000 0.488 480 T N 4.314 118.896 114.554 0.046 0.000 2.859 480 T HA 0.590 4.940 4.350 0.000 0.000 0.281 480 T C 0.899 175.603 174.700 0.006 0.000 1.005 480 T CA 0.428 62.533 62.100 0.009 0.000 1.025 480 T CB 1.369 70.237 68.868 -0.001 0.000 0.977 480 T HN 0.967 nan 8.240 nan 0.000 0.458 481 G N 3.935 112.731 108.800 -0.007 0.000 2.596 481 G HA2 -0.392 3.568 3.960 0.000 0.000 0.421 481 G HA3 -0.392 3.568 3.960 0.000 0.000 0.421 481 G C 0.793 175.693 174.900 0.001 0.000 1.364 481 G CA 1.598 46.694 45.100 -0.006 0.000 0.954 481 G HN 1.506 nan 8.290 nan 0.000 0.524 482 K N -3.296 117.106 120.400 0.003 0.000 6.035 482 K HA -0.312 4.008 4.320 0.000 0.000 0.451 482 K C 1.618 178.223 176.600 0.009 0.000 0.399 482 K CA 4.170 60.461 56.287 0.007 0.000 1.899 482 K CB -1.754 30.752 32.500 0.010 0.000 0.814 482 K HN 2.141 nan 8.250 nan 0.000 0.694 483 T N -4.828 109.730 114.554 0.008 0.000 3.664 483 T HA 0.255 4.605 4.350 0.000 0.000 0.301 483 T C -0.064 174.635 174.700 -0.002 0.000 0.877 483 T CA 0.032 62.139 62.100 0.011 0.000 0.864 483 T CB -0.334 68.551 68.868 0.028 0.000 1.209 483 T HN 0.094 nan 8.240 nan 0.000 0.764 484 V N 4.024 123.929 119.914 -0.015 0.000 2.557 484 V HA 0.245 4.365 4.120 0.000 0.000 0.301 484 V C 2.114 178.190 176.094 -0.030 0.000 1.026 484 V CA 1.207 63.483 62.300 -0.039 0.000 1.137 484 V CB 0.554 32.358 31.823 -0.031 0.000 0.917 484 V HN 0.776 nan 8.190 nan 0.000 0.484 485 T N 0.469 114.998 114.554 -0.041 0.000 3.004 485 T HA 0.007 4.357 4.350 0.000 0.000 0.243 485 T C 0.980 175.670 174.700 -0.016 0.000 1.020 485 T CA 0.619 62.706 62.100 -0.022 0.000 1.145 485 T CB -0.063 68.796 68.868 -0.015 0.000 0.876 485 T HN 0.777 nan 8.240 nan 0.000 0.449 486 T N 2.345 116.884 114.554 -0.025 0.000 2.814 486 T HA 0.388 4.738 4.350 0.000 0.000 0.297 486 T C 0.351 175.060 174.700 0.014 0.000 0.956 486 T CA -0.318 61.780 62.100 -0.004 0.000 1.123 486 T CB 0.609 69.472 68.868 -0.008 0.000 0.902 486 T HN 0.437 nan 8.240 nan 0.000 0.528 487 T N 2.561 117.138 114.554 0.038 0.000 2.932 487 T HA 0.427 4.777 4.350 0.000 0.000 0.312 487 T C 0.050 174.815 174.700 0.107 0.000 1.071 487 T CA -0.176 61.960 62.100 0.060 0.000 1.128 487 T CB -0.149 68.782 68.868 0.105 0.000 0.984 487 T HN 1.245 nan 8.240 nan 0.000 0.549 488 S N 3.106 118.855 115.700 0.083 0.000 2.536 488 S HA 0.618 5.088 4.470 0.000 0.000 0.271 488 S C -1.802 172.858 174.600 0.100 0.000 1.134 488 S CA -0.971 57.320 58.200 0.151 0.000 0.897 488 S CB 0.984 64.230 63.200 0.076 0.000 1.094 488 S HN 0.678 nan 8.310 nan 0.000 0.473 489 Y N 0.841 121.144 120.300 0.005 0.000 2.446 489 Y HA 0.677 5.226 4.550 -0.000 0.000 0.338 489 Y C 0.347 176.248 175.900 0.002 0.000 1.055 489 Y CA -0.990 57.111 58.100 0.001 0.000 1.101 489 Y CB 1.623 40.085 38.460 0.002 0.000 1.221 489 Y HN 0.911 nan 8.280 nan 0.000 0.460 490 E N 3.402 123.666 120.200 0.107 0.000 2.199 490 E HA 0.600 4.950 4.350 0.000 0.000 0.269 490 E C -1.479 175.154 176.600 0.055 0.000 0.899 490 E CA -0.867 55.567 56.400 0.058 0.000 0.772 490 E CB 1.276 30.976 29.700 -0.001 0.000 1.155 490 E HN 0.717 nan 8.360 nan 0.000 0.408 491 K N 3.436 123.861 120.400 0.042 0.000 2.575 491 K HA 0.461 4.781 4.320 0.000 0.000 0.279 491 K C -1.141 175.463 176.600 0.007 0.000 0.969 491 K CA -0.842 55.460 56.287 0.026 0.000 0.868 491 K CB 1.100 33.619 32.500 0.032 0.000 1.457 491 K HN 0.372 nan 8.250 nan 0.000 0.426 492 I N 1.269 121.835 120.570 -0.006 0.000 2.676 492 I HA 0.410 4.580 4.170 0.000 0.000 0.309 492 I C -0.665 175.431 176.117 -0.034 0.000 0.990 492 I CA -1.447 59.842 61.300 -0.020 0.000 1.168 492 I CB 2.056 40.043 38.000 -0.022 0.000 1.343 492 I HN 0.339 nan 8.210 nan 0.000 0.482 493 V N 4.163 124.046 119.914 -0.051 0.000 2.629 493 V HA 0.453 4.573 4.120 0.000 0.000 0.263 493 V C 0.481 176.530 176.094 -0.076 0.000 0.959 493 V CA 0.282 62.540 62.300 -0.070 0.000 0.869 493 V CB 0.415 32.178 31.823 -0.099 0.000 1.060 493 V HN 1.213 nan 8.190 nan 0.000 0.474 494 G N 4.883 113.647 108.800 -0.060 0.000 3.127 494 G HA2 -0.287 3.673 3.960 0.000 0.000 0.280 494 G HA3 -0.287 3.673 3.960 0.000 0.000 0.280 494 G C 0.371 175.240 174.900 -0.053 0.000 1.491 494 G CA 0.819 45.885 45.100 -0.057 0.000 1.029 494 G HN 0.676 nan 8.290 nan 0.000 0.582 495 N N 0.762 119.427 118.700 -0.059 0.000 2.194 495 N HA 0.387 5.127 4.740 0.000 0.000 0.231 495 N C -0.585 174.893 175.510 -0.052 0.000 1.247 495 N CA 0.625 53.640 53.050 -0.057 0.000 0.884 495 N CB 1.415 39.861 38.487 -0.069 0.000 1.146 495 N HN 0.508 nan 8.380 nan 0.000 0.516 496 T N 0.438 114.959 114.554 -0.056 0.000 2.771 496 T HA 0.272 4.622 4.350 0.000 0.000 0.281 496 T C -0.163 174.520 174.700 -0.029 0.000 0.982 496 T CA -0.540 61.534 62.100 -0.042 0.000 0.978 496 T CB 1.921 70.736 68.868 -0.090 0.000 0.930 496 T HN -0.030 nan 8.240 nan 0.000 0.447 497 K N 2.423 122.826 120.400 0.004 0.000 2.174 497 K HA 0.600 4.920 4.320 0.000 0.000 0.275 497 K C -1.247 175.379 176.600 0.044 0.000 1.015 497 K CA -0.535 55.760 56.287 0.013 0.000 0.933 497 K CB 0.631 33.139 32.500 0.014 0.000 1.025 497 K HN 0.343 nan 8.250 nan 0.000 0.463 498 V N 5.113 125.053 119.914 0.043 0.000 2.612 498 V HA 0.269 4.389 4.120 0.000 0.000 0.301 498 V C -0.847 175.296 176.094 0.083 0.000 1.059 498 V CA -1.017 61.331 62.300 0.081 0.000 0.886 498 V CB 1.505 33.361 31.823 0.055 0.000 1.007 498 V HN 0.681 nan 8.190 nan 0.000 0.426 499 L N 3.434 124.716 121.223 0.098 0.000 2.399 499 L HA 0.582 4.922 4.340 0.000 0.000 0.266 499 L C 0.231 177.170 176.870 0.114 0.000 1.114 499 L CA 0.437 55.337 54.840 0.099 0.000 0.804 499 L CB 1.120 43.233 42.059 0.091 0.000 1.146 499 L HN 0.816 nan 8.230 nan 0.000 0.451 500 E N 2.602 122.878 120.200 0.126 0.000 2.343 500 E HA 0.412 4.762 4.350 0.000 0.000 0.260 500 E C -1.355 175.309 176.600 0.106 0.000 0.908 500 E CA -0.616 55.844 56.400 0.099 0.000 0.814 500 E CB 1.009 30.742 29.700 0.055 0.000 1.302 500 E HN 0.440 nan 8.360 nan 0.000 0.408 501 I N 1.551 122.172 120.570 0.085 0.000 2.793 501 I HA 0.681 4.851 4.170 0.000 0.000 0.313 501 I C -2.535 173.592 176.117 0.017 0.000 0.998 501 I CA -2.636 58.708 61.300 0.074 0.000 1.140 501 I CB 0.820 38.856 38.000 0.060 0.000 1.327 501 I HN 0.204 nan 8.210 nan 0.000 0.491 502 P HA 0.329 nan 4.420 nan 0.000 0.286 502 P C -1.059 176.216 177.300 -0.042 0.000 1.261 502 P CA -0.302 62.780 63.100 -0.030 0.000 0.821 502 P CB 1.590 33.279 31.700 -0.019 0.000 1.013 503 L N 2.830 124.010 121.223 -0.072 0.000 2.426 503 L HA 0.290 4.630 4.340 0.000 0.000 0.255 503 L C 0.625 177.443 176.870 -0.087 0.000 1.080 503 L CA -0.279 54.504 54.840 -0.095 0.000 0.960 503 L CB 0.246 42.217 42.059 -0.148 0.000 1.326 503 L HN 0.275 nan 8.230 nan 0.000 0.441 504 E N 2.860 123.034 120.200 -0.043 0.000 2.313 504 E HA 0.108 4.458 4.350 0.000 0.000 0.276 504 E C -1.667 174.938 176.600 0.008 0.000 1.031 504 E CA -1.729 54.665 56.400 -0.011 0.000 0.857 504 E CB 1.086 30.786 29.700 0.001 0.000 1.040 504 E HN 0.244 nan 8.360 nan 0.000 0.408 505 P HA -0.216 nan 4.420 nan 0.000 0.222 505 P C 0.920 178.247 177.300 0.046 0.000 1.147 505 P CA 1.250 64.405 63.100 0.093 0.000 0.790 505 P CB 0.085 31.884 31.700 0.165 0.000 0.780 506 K N -0.387 120.031 120.400 0.031 0.000 2.519 506 K HA -0.082 4.238 4.320 0.000 0.000 0.196 506 K C 0.366 176.970 176.600 0.007 0.000 1.041 506 K CA 1.351 57.648 56.287 0.017 0.000 0.954 506 K CB -0.771 31.738 32.500 0.014 0.000 0.774 506 K HN 0.174 nan 8.250 nan 0.000 0.480 507 N N 0.812 119.512 118.700 0.001 0.000 2.433 507 N HA 0.152 4.892 4.740 0.000 0.000 0.270 507 N C -1.238 174.255 175.510 -0.028 0.000 1.354 507 N CA -0.355 52.686 53.050 -0.014 0.000 0.889 507 N CB 0.547 39.023 38.487 -0.019 0.000 1.285 507 N HN 0.226 nan 8.380 nan 0.000 0.503 508 N N 1.553 120.242 118.700 -0.019 0.000 2.696 508 N HA -0.223 4.517 4.740 0.000 0.000 0.249 508 N C -0.490 174.978 175.510 -0.071 0.000 1.090 508 N CA 0.113 53.139 53.050 -0.040 0.000 0.716 508 N CB -0.410 38.034 38.487 -0.072 0.000 1.020 508 N HN 0.272 nan 8.380 nan 0.000 0.548 509 M N -2.195 117.377 119.600 -0.048 0.000 2.302 509 M HA -0.222 4.258 4.480 0.000 0.000 0.200 509 M C 0.308 176.544 176.300 -0.107 0.000 0.366 509 M CA 1.375 56.622 55.300 -0.089 0.000 0.440 509 M CB -1.976 30.559 32.600 -0.108 0.000 1.475 509 M HN 0.428 nan 8.290 nan 0.000 0.905 510 R N 0.194 120.640 120.500 -0.090 0.000 2.604 510 R HA 0.803 5.143 4.340 0.000 0.000 0.287 510 R C -0.511 175.742 176.300 -0.078 0.000 0.970 510 R CA 0.204 56.251 56.100 -0.089 0.000 0.946 510 R CB 1.545 31.801 30.300 -0.074 0.000 1.127 510 R HN 0.356 nan 8.270 nan 0.000 0.473 511 A N 2.069 124.834 122.820 -0.092 0.000 2.455 511 A HA 0.388 4.708 4.320 0.000 0.000 0.300 511 A C -1.067 176.463 177.584 -0.089 0.000 1.040 511 A CA -0.590 51.396 52.037 -0.085 0.000 0.697 511 A CB 2.090 21.033 19.000 -0.095 0.000 1.265 511 A HN 0.636 nan 8.150 nan 0.000 0.407 512 T N 4.339 118.859 114.554 -0.056 0.000 3.145 512 T HA 0.261 4.611 4.350 0.000 0.000 0.348 512 T C 0.356 175.028 174.700 -0.048 0.000 1.299 512 T CA -0.181 61.895 62.100 -0.041 0.000 1.037 512 T CB -0.752 68.110 68.868 -0.011 0.000 1.122 512 T HN 0.443 nan 8.240 nan 0.000 0.600 513 I N 4.976 125.516 120.570 -0.050 0.000 2.818 513 I HA 0.072 4.242 4.170 0.000 0.000 0.285 513 I C 0.775 176.860 176.117 -0.052 0.000 1.160 513 I CA 0.356 61.650 61.300 -0.010 0.000 1.370 513 I CB -0.631 37.409 38.000 0.066 0.000 1.440 513 I HN 0.641 nan 8.210 nan 0.000 0.555 514 D N 3.763 124.065 120.400 -0.163 0.000 2.602 514 D HA 0.030 4.670 4.640 0.000 0.000 0.265 514 D C 0.711 176.854 176.300 -0.261 0.000 1.454 514 D CA -0.224 53.496 54.000 -0.466 0.000 0.795 514 D CB -0.618 39.653 40.800 -0.881 0.000 1.140 514 D HN 0.533 nan 8.370 nan 0.000 0.486 515 C N -0.820 118.424 119.300 -0.093 0.000 3.115 515 C HA 0.886 5.346 4.460 0.000 0.000 0.277 515 C C 0.682 175.695 174.990 0.038 0.000 1.460 515 C CA -0.520 58.486 59.018 -0.020 0.000 1.789 515 C CB -0.788 26.950 27.740 -0.003 0.000 2.674 515 C HN 0.383 nan 8.230 nan 0.000 0.582 516 A N 1.033 123.873 122.820 0.033 0.000 2.258 516 A HA 0.780 5.100 4.320 0.000 0.000 0.316 516 A C 0.439 178.047 177.584 0.040 0.000 1.279 516 A CA 0.490 52.559 52.037 0.053 0.000 0.876 516 A CB 0.192 19.219 19.000 0.045 0.000 1.170 516 A HN 0.789 nan 8.150 nan 0.000 0.520 517 G N 0.569 109.439 108.800 0.117 0.000 2.887 517 G HA2 0.661 4.621 3.960 0.000 0.000 0.277 517 G HA3 0.661 4.621 3.960 0.000 0.000 0.277 517 G C -0.720 174.234 174.900 0.089 0.000 1.346 517 G CA -0.703 44.470 45.100 0.123 0.000 1.058 517 G HN 0.658 nan 8.290 nan 0.000 0.535 518 I N 0.735 121.381 120.570 0.126 0.000 2.517 518 I HA 0.207 4.377 4.170 0.000 0.000 0.280 518 I C -0.839 175.193 176.117 -0.141 0.000 1.061 518 I CA -0.469 60.842 61.300 0.018 0.000 1.091 518 I CB 1.750 39.715 38.000 -0.058 0.000 1.205 518 I HN 0.259 nan 8.210 nan 0.000 0.459 519 L N 6.476 127.593 121.223 -0.176 0.000 2.439 519 L HA 0.482 4.822 4.340 0.000 0.000 0.261 519 L C -0.206 176.557 176.870 -0.179 0.000 1.153 519 L CA 0.192 54.792 54.840 -0.399 0.000 0.808 519 L CB 0.777 42.754 42.059 -0.137 0.000 1.126 519 L HN 0.480 nan 8.230 nan 0.000 0.460 520 K N 3.897 124.085 120.400 -0.353 0.000 2.502 520 K HA 0.532 4.852 4.320 0.000 0.000 0.254 520 K C -1.443 174.840 176.600 -0.529 0.000 0.947 520 K CA -0.335 55.642 56.287 -0.516 0.000 0.834 520 K CB 0.523 32.606 32.500 -0.695 0.000 1.112 520 K HN 0.640 nan 8.250 nan 0.000 0.427 521 L N 3.336 124.338 121.223 -0.368 0.000 2.453 521 L HA 0.452 4.792 4.340 0.000 0.000 0.261 521 L C 0.626 177.430 176.870 -0.111 0.000 1.179 521 L CA -0.708 54.017 54.840 -0.191 0.000 0.813 521 L CB 0.576 42.546 42.059 -0.149 0.000 1.110 521 L HN 0.457 nan 8.230 nan 0.000 0.466 522 R N 1.640 122.143 120.500 0.005 0.000 2.216 522 R HA 0.121 4.461 4.340 0.000 0.000 0.332 522 R C 0.714 177.107 176.300 0.154 0.000 1.056 522 R CA -0.576 55.587 56.100 0.104 0.000 0.901 522 R CB 0.657 31.034 30.300 0.129 0.000 1.039 522 R HN 0.565 nan 8.270 nan 0.000 0.456 523 N N 2.832 121.669 118.700 0.228 0.000 2.064 523 N HA -0.329 4.411 4.740 0.000 0.000 0.200 523 N C 1.694 177.351 175.510 0.244 0.000 1.028 523 N CA 2.244 55.514 53.050 0.365 0.000 0.880 523 N CB -0.503 38.060 38.487 0.127 0.000 1.062 523 N HN 0.685 nan 8.380 nan 0.000 0.454 524 A N 1.457 124.360 122.820 0.137 0.000 1.927 524 A HA -0.234 4.086 4.320 0.000 0.000 0.220 524 A C 1.880 179.507 177.584 0.072 0.000 1.185 524 A CA 2.197 54.289 52.037 0.092 0.000 0.639 524 A CB -0.680 18.360 19.000 0.066 0.000 0.820 524 A HN 0.258 nan 8.150 nan 0.000 0.451 525 D N -0.591 119.846 120.400 0.063 0.000 2.144 525 D HA -0.106 4.534 4.640 0.000 0.000 0.199 525 D C 1.756 178.051 176.300 -0.008 0.000 0.984 525 D CA 1.336 55.350 54.000 0.024 0.000 0.834 525 D CB -0.243 40.565 40.800 0.014 0.000 0.955 525 D HN 0.442 nan 8.370 nan 0.000 0.465 526 I N 1.124 121.682 120.570 -0.021 0.000 2.296 526 I HA -0.114 4.056 4.170 0.000 0.000 0.242 526 I C 2.246 178.328 176.117 -0.060 0.000 1.087 526 I CA 0.772 61.992 61.300 -0.133 0.000 1.393 526 I CB -0.472 37.252 38.000 -0.459 0.000 1.093 526 I HN -0.086 nan 8.210 nan 0.000 0.421 527 E N 0.621 120.860 120.200 0.066 0.000 2.065 527 E HA -0.294 4.056 4.350 0.000 0.000 0.201 527 E C 2.236 178.859 176.600 0.038 0.000 1.016 527 E CA 1.703 58.158 56.400 0.092 0.000 0.818 527 E CB -0.535 29.250 29.700 0.142 0.000 0.749 527 E HN 0.440 nan 8.360 nan 0.000 0.453 528 L N 1.276 122.519 121.223 0.033 0.000 2.450 528 L HA -0.142 4.198 4.340 0.000 0.000 0.225 528 L C 1.247 178.118 176.870 0.001 0.000 1.145 528 L CA 0.655 55.505 54.840 0.017 0.000 0.801 528 L CB -0.098 41.972 42.059 0.018 0.000 0.924 528 L HN -0.042 nan 8.230 nan 0.000 0.447 529 R N 1.891 122.383 120.500 -0.014 0.000 2.522 529 R HA -0.000 4.340 4.340 0.000 0.000 0.284 529 R C -0.331 175.958 176.300 -0.019 0.000 1.032 529 R CA -0.119 55.965 56.100 -0.027 0.000 1.049 529 R CB 0.407 30.674 30.300 -0.055 0.000 0.956 529 R HN 0.228 nan 8.270 nan 0.000 0.422 530 K N 3.305 123.695 120.400 -0.016 0.000 2.294 530 K HA 0.092 4.412 4.320 0.000 0.000 0.288 530 K C 0.573 177.164 176.600 -0.014 0.000 1.072 530 K CA 0.670 56.950 56.287 -0.011 0.000 0.960 530 K CB 0.856 33.350 32.500 -0.009 0.000 1.043 530 K HN 0.966 nan 8.250 nan 0.000 0.455 531 G N 2.277 111.070 108.800 -0.011 0.000 3.898 531 G HA2 -0.179 3.781 3.960 0.000 0.000 0.196 531 G HA3 -0.179 3.781 3.960 0.000 0.000 0.196 531 G C -0.336 174.558 174.900 -0.011 0.000 1.322 531 G CA -0.699 44.394 45.100 -0.013 0.000 0.942 531 G HN 0.467 nan 8.290 nan 0.000 0.400 532 E N 2.146 122.333 120.200 -0.020 0.000 2.465 532 E HA 0.317 4.667 4.350 0.000 0.000 0.260 532 E C 1.045 177.651 176.600 0.011 0.000 0.980 532 E CA 1.152 57.542 56.400 -0.017 0.000 0.927 532 E CB 1.047 30.718 29.700 -0.049 0.000 0.934 532 E HN 0.585 nan 8.360 nan 0.000 0.459 533 T N -0.483 114.085 114.554 0.022 0.000 3.145 533 T HA 0.217 4.567 4.350 0.000 0.000 0.281 533 T C -0.058 174.675 174.700 0.055 0.000 1.003 533 T CA -0.556 61.564 62.100 0.033 0.000 0.901 533 T CB 0.256 69.137 68.868 0.021 0.000 1.112 533 T HN 0.102 nan 8.240 nan 0.000 0.535 534 D N 1.090 121.542 120.400 0.087 0.000 2.466 534 D HA 0.646 5.286 4.640 0.000 0.000 0.262 534 D C -0.240 176.181 176.300 0.202 0.000 1.177 534 D CA -0.574 53.508 54.000 0.137 0.000 1.035 534 D CB 1.031 41.940 40.800 0.181 0.000 1.105 534 D HN 0.289 nan 8.370 nan 0.000 0.551 535 I N 0.046 120.710 120.570 0.156 0.000 2.498 535 I HA 0.331 4.501 4.170 0.000 0.000 0.290 535 I C 1.139 177.079 176.117 -0.296 0.000 1.032 535 I CA -0.700 60.623 61.300 0.038 0.000 1.073 535 I CB 2.247 40.240 38.000 -0.013 0.000 1.251 535 I HN 0.504 nan 8.210 nan 0.000 0.426 536 G N 4.265 112.570 108.800 -0.824 0.000 2.396 536 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 536 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 536 G C 0.943 175.479 174.900 -0.608 0.000 1.166 536 G CA -0.026 44.072 45.100 -1.671 0.000 0.793 536 G HN 0.582 nan 8.290 nan 0.000 0.533 537 R N 0.983 121.287 120.500 -0.327 0.000 2.505 537 R HA -0.084 4.256 4.340 0.000 0.000 0.274 537 R C 1.040 177.271 176.300 -0.115 0.000 0.955 537 R CA 0.802 56.809 56.100 -0.154 0.000 1.109 537 R CB -0.194 30.054 30.300 -0.086 0.000 0.890 537 R HN 0.316 nan 8.270 nan 0.000 0.415 538 K N 0.800 121.163 120.400 -0.063 0.000 3.290 538 K HA -0.333 3.987 4.320 0.000 0.000 0.309 538 K C -0.346 176.251 176.600 -0.005 0.000 1.207 538 K CA 1.694 57.967 56.287 -0.023 0.000 0.939 538 K CB -0.950 31.541 32.500 -0.016 0.000 1.230 538 K HN 0.755 nan 8.250 nan 0.000 0.428 539 N N 1.257 119.940 118.700 -0.028 0.000 2.801 539 N HA 0.058 4.798 4.740 0.000 0.000 0.235 539 N C -0.284 175.336 175.510 0.184 0.000 1.069 539 N CA 0.175 53.262 53.050 0.062 0.000 0.946 539 N CB 0.752 39.251 38.487 0.020 0.000 1.212 539 N HN 0.166 nan 8.380 nan 0.000 0.509 540 T N -0.192 114.471 114.554 0.182 0.000 3.415 540 T HA 0.451 4.801 4.350 0.000 0.000 0.282 540 T C 0.243 175.001 174.700 0.097 0.000 1.007 540 T CA -0.570 61.664 62.100 0.222 0.000 0.958 540 T CB -0.062 68.907 68.868 0.167 0.000 1.171 540 T HN 0.246 nan 8.240 nan 0.000 0.500 541 R N 0.606 121.178 120.500 0.119 0.000 2.803 541 R HA 0.861 5.201 4.340 0.000 0.000 0.276 541 R C -0.640 175.675 176.300 0.026 0.000 0.978 541 R CA -0.839 55.278 56.100 0.029 0.000 0.939 541 R CB 2.491 32.827 30.300 0.061 0.000 1.179 541 R HN 0.315 nan 8.270 nan 0.000 0.472 542 V N -1.747 118.122 119.914 -0.074 0.000 3.130 542 V HA 0.692 4.812 4.120 0.000 0.000 0.308 542 V C -1.103 174.945 176.094 -0.076 0.000 1.413 542 V CA -1.194 61.071 62.300 -0.059 0.000 1.053 542 V CB 2.440 34.102 31.823 -0.269 0.000 1.075 542 V HN 0.690 nan 8.190 nan 0.000 0.465 543 R N 0.233 120.674 120.500 -0.099 0.000 2.548 543 R HA 0.620 4.960 4.340 0.000 0.000 0.280 543 R C -1.527 174.614 176.300 -0.265 0.000 1.061 543 R CA -0.765 55.251 56.100 -0.141 0.000 0.915 543 R CB 2.239 32.478 30.300 -0.102 0.000 1.210 543 R HN 0.764 nan 8.270 nan 0.000 0.442 544 L N 3.752 124.791 121.223 -0.308 0.000 2.418 544 L HA 0.246 4.586 4.340 0.000 0.000 0.274 544 L C -0.269 176.107 176.870 -0.824 0.000 1.135 544 L CA -0.346 54.160 54.840 -0.557 0.000 0.870 544 L CB 0.919 42.695 42.059 -0.472 0.000 1.154 544 L HN 0.278 nan 8.230 nan 0.000 0.462 545 V N 4.154 123.422 119.914 -1.077 0.000 2.398 545 V HA 0.410 4.530 4.120 0.000 0.000 0.286 545 V C -0.328 175.130 176.094 -1.059 0.000 1.026 545 V CA -0.510 61.148 62.300 -1.070 0.000 0.868 545 V CB 1.225 32.107 31.823 -1.567 0.000 0.982 545 V HN 0.340 nan 8.190 nan 0.000 0.443 546 F N 4.208 124.027 119.950 -0.218 0.000 2.495 546 F HA 0.860 5.387 4.527 0.000 0.000 0.327 546 F C 0.343 176.111 175.800 -0.052 0.000 1.103 546 F CA -0.783 57.155 58.000 -0.103 0.000 0.949 546 F CB 1.944 40.897 39.000 -0.079 0.000 1.142 546 F HN 0.580 nan 8.300 nan 0.000 0.457 547 R N 0.995 121.577 120.500 0.137 0.000 2.643 547 R HA 0.873 5.213 4.340 0.000 0.000 0.269 547 R C -2.488 173.736 176.300 -0.125 0.000 1.037 547 R CA -0.986 55.118 56.100 0.007 0.000 0.894 547 R CB 2.039 32.340 30.300 0.002 0.000 1.238 547 R HN 0.537 nan 8.270 nan 0.000 0.459 548 V N 2.312 122.094 119.914 -0.219 0.000 2.735 548 V HA 0.511 4.631 4.120 0.000 0.000 0.310 548 V C -1.247 174.622 176.094 -0.375 0.000 1.061 548 V CA -0.640 61.503 62.300 -0.262 0.000 0.913 548 V CB 2.097 33.819 31.823 -0.169 0.000 1.005 548 V HN 0.882 nan 8.190 nan 0.000 0.428 549 H N 6.709 125.734 119.070 -0.074 0.000 2.541 549 H HA 0.481 5.037 4.556 -0.000 0.000 0.316 549 H C -0.492 174.765 175.328 -0.119 0.000 1.043 549 H CA -0.292 55.705 56.048 -0.085 0.000 1.232 549 H CB 1.455 31.176 29.762 -0.068 0.000 1.406 549 H HN 0.535 nan 8.280 nan 0.000 0.469 550 I N 6.322 126.857 120.570 -0.058 0.000 2.297 550 I HA 0.165 4.335 4.170 0.000 0.000 0.291 550 I C -2.133 173.959 176.117 -0.041 0.000 1.033 550 I CA -1.894 59.328 61.300 -0.129 0.000 1.253 550 I CB 1.484 39.222 38.000 -0.436 0.000 1.396 550 I HN 0.221 nan 8.210 nan 0.000 0.476 551 P HA 0.211 nan 4.420 nan 0.000 0.282 551 P C -0.726 176.612 177.300 0.064 0.000 1.262 551 P CA -0.177 62.945 63.100 0.035 0.000 0.773 551 P CB 1.082 32.804 31.700 0.038 0.000 0.879 552 E N 1.080 121.316 120.200 0.059 0.000 2.204 552 E HA 0.148 4.498 4.350 0.000 0.000 0.276 552 E C 1.020 177.651 176.600 0.052 0.000 0.974 552 E CA -0.497 55.951 56.400 0.080 0.000 0.815 552 E CB 0.948 30.706 29.700 0.097 0.000 1.119 552 E HN 0.372 nan 8.360 nan 0.000 0.393 553 S N 0.732 116.460 115.700 0.048 0.000 2.626 553 S HA -0.091 4.380 4.470 0.000 0.000 0.245 553 S C 0.831 175.446 174.600 0.024 0.000 0.973 553 S CA 0.429 58.646 58.200 0.029 0.000 0.959 553 S CB -0.074 63.139 63.200 0.021 0.000 0.762 553 S HN 0.263 nan 8.310 nan 0.000 0.539 554 S N 0.312 116.031 115.700 0.031 0.000 2.601 554 S HA 0.561 5.031 4.470 0.000 0.000 0.244 554 S C 1.460 176.072 174.600 0.020 0.000 1.001 554 S CA -0.176 58.040 58.200 0.025 0.000 0.984 554 S CB 0.244 63.464 63.200 0.032 0.000 0.842 554 S HN 0.897 nan 8.310 nan 0.000 0.474 555 G N 2.202 111.012 108.800 0.016 0.000 2.353 555 G HA2 -0.333 3.627 3.960 0.000 0.000 0.258 555 G HA3 -0.333 3.627 3.960 0.000 0.000 0.258 555 G C 0.366 175.269 174.900 0.005 0.000 1.013 555 G CA 0.274 45.377 45.100 0.006 0.000 0.622 555 G HN 0.493 nan 8.290 nan 0.000 0.535 556 R N -0.015 120.495 120.500 0.017 0.000 2.707 556 R HA 0.669 5.009 4.340 0.000 0.000 0.270 556 R C -0.027 176.284 176.300 0.019 0.000 1.083 556 R CA -0.046 56.066 56.100 0.020 0.000 1.182 556 R CB 0.220 30.544 30.300 0.039 0.000 1.084 556 R HN 0.298 nan 8.270 nan 0.000 0.528 557 I N 2.139 122.717 120.570 0.013 0.000 2.500 557 I HA 0.169 4.339 4.170 0.000 0.000 0.286 557 I C -0.888 175.243 176.117 0.024 0.000 1.063 557 I CA -0.844 60.461 61.300 0.007 0.000 1.062 557 I CB 2.210 40.194 38.000 -0.026 0.000 1.223 557 I HN 0.245 nan 8.210 nan 0.000 0.435 558 V N 4.963 124.886 119.914 0.014 0.000 2.368 558 V HA 0.277 4.397 4.120 0.000 0.000 0.266 558 V C 0.274 176.373 176.094 0.009 0.000 1.045 558 V CA -0.213 62.098 62.300 0.018 0.000 0.899 558 V CB 1.098 32.913 31.823 -0.014 0.000 1.006 558 V HN 0.727 nan 8.190 nan 0.000 0.470 559 S N 6.971 122.716 115.700 0.075 0.000 2.438 559 S HA 0.672 5.142 4.470 0.000 0.000 0.316 559 S C -0.328 174.302 174.600 0.051 0.000 1.084 559 S CA -0.508 57.749 58.200 0.096 0.000 1.107 559 S CB 0.700 64.040 63.200 0.233 0.000 0.981 559 S HN 0.507 nan 8.310 nan 0.000 0.466 560 L N 3.029 124.239 121.223 -0.021 0.000 2.331 560 L HA 0.640 4.980 4.340 0.000 0.000 0.275 560 L C 0.024 176.899 176.870 0.009 0.000 1.022 560 L CA -0.658 54.191 54.840 0.015 0.000 0.812 560 L CB 1.384 43.448 42.059 0.008 0.000 1.257 560 L HN 0.546 nan 8.230 nan 0.000 0.435 561 Q N 0.705 120.539 119.800 0.057 0.000 2.421 561 Q HA 0.630 4.970 4.340 0.000 0.000 0.280 561 Q C -1.657 174.387 176.000 0.074 0.000 1.085 561 Q CA -0.490 55.358 55.803 0.074 0.000 0.807 561 Q CB 2.879 31.686 28.738 0.116 0.000 1.405 561 Q HN 0.661 nan 8.270 nan 0.000 0.419 562 T N 1.260 115.863 114.554 0.081 0.000 3.105 562 T HA 0.687 5.037 4.350 0.000 0.000 0.321 562 T C -1.578 173.166 174.700 0.073 0.000 1.135 562 T CA -0.370 61.785 62.100 0.091 0.000 1.053 562 T CB 1.496 70.443 68.868 0.131 0.000 1.133 562 T HN 0.684 nan 8.240 nan 0.000 0.463 563 A N 2.371 125.209 122.820 0.030 0.000 2.311 563 A HA 0.896 5.216 4.320 0.000 0.000 0.334 563 A C 0.551 178.155 177.584 0.033 0.000 1.139 563 A CA -0.655 51.364 52.037 -0.030 0.000 0.830 563 A CB 0.833 19.799 19.000 -0.057 0.000 1.234 563 A HN 0.912 nan 8.150 nan 0.000 0.483 564 S N 1.423 117.126 115.700 0.006 0.000 2.686 564 S HA 0.384 4.854 4.470 0.000 0.000 0.270 564 S C 0.121 174.726 174.600 0.009 0.000 1.194 564 S CA -0.884 57.346 58.200 0.050 0.000 0.990 564 S CB 0.171 63.400 63.200 0.049 0.000 1.029 564 S HN 0.682 nan 8.310 nan 0.000 0.560 565 N N 1.705 120.413 118.700 0.015 0.000 2.424 565 N HA 0.374 5.114 4.740 0.000 0.000 0.257 565 N C -2.733 172.773 175.510 -0.006 0.000 1.250 565 N CA -1.419 51.635 53.050 0.006 0.000 0.946 565 N CB -0.648 37.846 38.487 0.012 0.000 1.175 565 N HN 0.397 nan 8.380 nan 0.000 0.477 566 P HA 0.137 nan 4.420 nan 0.000 0.266 566 P C -0.482 176.812 177.300 -0.009 0.000 1.195 566 P CA 0.502 63.597 63.100 -0.007 0.000 0.768 566 P CB 0.469 32.173 31.700 0.006 0.000 0.838 567 I N 1.578 122.128 120.570 -0.032 0.000 2.439 567 I HA 0.260 4.430 4.170 0.000 0.000 0.285 567 I C 0.335 176.435 176.117 -0.029 0.000 1.021 567 I CA -1.009 60.272 61.300 -0.032 0.000 1.091 567 I CB 1.767 39.717 38.000 -0.083 0.000 1.242 567 I HN 0.218 nan 8.210 nan 0.000 0.439 568 E N 5.147 125.378 120.200 0.052 0.000 2.290 568 E HA 0.175 4.525 4.350 0.000 0.000 0.277 568 E C -0.583 176.104 176.600 0.145 0.000 1.035 568 E CA -0.125 56.336 56.400 0.102 0.000 0.873 568 E CB 0.850 30.644 29.700 0.156 0.000 1.029 568 E HN 0.647 nan 8.360 nan 0.000 0.419 569 C N 4.513 123.840 119.300 0.046 0.000 2.638 569 C HA 0.383 4.843 4.460 0.000 0.000 0.282 569 C C -0.104 174.988 174.990 0.169 0.000 1.473 569 C CA -0.155 58.880 59.018 0.028 0.000 1.781 569 C CB -1.853 25.740 27.740 -0.244 0.000 2.780 569 C HN 0.636 nan 8.230 nan 0.000 0.531 570 S N -0.479 115.362 115.700 0.235 0.000 2.566 570 S HA 0.530 5.000 4.470 0.000 0.000 0.298 570 S C -0.841 173.886 174.600 0.211 0.000 1.083 570 S CA -0.463 57.857 58.200 0.201 0.000 0.978 570 S CB 1.160 64.439 63.200 0.131 0.000 1.073 570 S HN 0.525 nan 8.310 nan 0.000 0.491 571 Q N 1.030 120.921 119.800 0.151 0.000 2.386 571 Q HA 0.124 4.464 4.340 0.000 0.000 0.282 571 Q C -0.399 175.591 176.000 -0.017 0.000 1.050 571 Q CA 0.059 55.917 55.803 0.092 0.000 0.918 571 Q CB 0.386 29.164 28.738 0.067 0.000 1.266 571 Q HN 0.779 nan 8.270 nan 0.000 0.423 572 R N 1.510 121.956 120.500 -0.090 0.000 2.451 572 R HA 0.413 4.753 4.340 0.000 0.000 0.307 572 R C -0.867 175.380 176.300 -0.088 0.000 0.965 572 R CA -0.717 55.304 56.100 -0.132 0.000 0.865 572 R CB 1.329 31.471 30.300 -0.264 0.000 1.174 572 R HN 0.440 nan 8.270 nan 0.000 0.455 573 S N 1.870 117.535 115.700 -0.058 0.000 2.643 573 S HA -0.104 4.366 4.470 0.000 0.000 0.310 573 S C 1.478 176.030 174.600 -0.081 0.000 1.253 573 S CA 0.339 58.512 58.200 -0.045 0.000 1.047 573 S CB 0.952 64.142 63.200 -0.017 0.000 0.767 573 S HN 0.812 nan 8.310 nan 0.000 0.498 574 A N 3.465 126.215 122.820 -0.116 0.000 1.968 574 A HA -0.011 4.309 4.320 0.000 0.000 0.217 574 A C 0.711 178.043 177.584 -0.420 0.000 1.169 574 A CA 1.017 52.890 52.037 -0.273 0.000 0.638 574 A CB -0.187 18.623 19.000 -0.317 0.000 0.812 574 A HN 0.836 nan 8.150 nan 0.000 0.446 575 H N -0.617 118.455 119.070 0.004 0.000 2.717 575 H HA 0.493 5.049 4.556 0.000 0.000 0.366 575 H C -0.895 174.439 175.328 0.010 0.000 1.132 575 H CA -0.795 55.261 56.048 0.012 0.000 1.180 575 H CB 1.421 31.194 29.762 0.018 0.000 1.678 575 H HN 0.233 nan 8.280 nan 0.000 0.537 576 E N 1.290 121.584 120.200 0.156 0.000 2.232 576 E HA 0.176 4.526 4.350 0.000 0.000 0.265 576 E C -0.389 176.258 176.600 0.079 0.000 1.001 576 E CA -1.213 55.236 56.400 0.083 0.000 0.870 576 E CB 2.301 32.031 29.700 0.051 0.000 1.175 576 E HN 0.317 nan 8.360 nan 0.000 0.407 577 L N 4.200 125.451 121.223 0.046 0.000 2.315 577 L HA 0.262 4.602 4.340 0.000 0.000 0.283 577 L C -2.239 174.662 176.870 0.051 0.000 1.089 577 L CA -1.346 53.518 54.840 0.040 0.000 0.833 577 L CB 0.673 42.742 42.059 0.017 0.000 1.170 577 L HN 0.153 nan 8.230 nan 0.000 0.442 578 P HA 0.159 nan 4.420 nan 0.000 0.271 578 P C -1.273 176.109 177.300 0.138 0.000 1.218 578 P CA -0.154 63.053 63.100 0.178 0.000 0.780 578 P CB 0.866 32.726 31.700 0.266 0.000 0.901 579 M N 2.032 121.705 119.600 0.123 0.000 2.150 579 M HA 0.188 4.668 4.480 0.000 0.000 0.255 579 M C -0.841 175.524 176.300 0.108 0.000 0.963 579 M CA -0.731 54.610 55.300 0.068 0.000 1.033 579 M CB 2.088 34.676 32.600 -0.020 0.000 2.007 579 M HN -0.061 nan 8.290 nan 0.000 0.462 580 V N 3.445 123.475 119.914 0.194 0.000 2.470 580 V HA 0.110 4.230 4.120 0.000 0.000 0.276 580 V C 0.793 176.950 176.094 0.104 0.000 1.040 580 V CA 0.370 62.809 62.300 0.231 0.000 1.008 580 V CB 0.519 32.463 31.823 0.201 0.000 0.990 580 V HN 0.859 nan 8.190 nan 0.000 0.477 581 E N 3.971 124.226 120.200 0.092 0.000 2.372 581 E HA 0.229 4.579 4.350 0.000 0.000 0.201 581 E C 0.778 177.411 176.600 0.056 0.000 0.938 581 E CA -0.048 56.379 56.400 0.045 0.000 0.944 581 E CB 1.039 30.747 29.700 0.013 0.000 0.937 581 E HN 0.569 nan 8.360 nan 0.000 0.495 582 R N 1.079 121.629 120.500 0.083 0.000 2.643 582 R HA 0.168 4.508 4.340 0.000 0.000 0.269 582 R C -1.822 174.538 176.300 0.101 0.000 1.037 582 R CA -0.411 55.736 56.100 0.078 0.000 0.894 582 R CB 1.721 32.053 30.300 0.054 0.000 1.238 582 R HN -0.051 nan 8.270 nan 0.000 0.459 583 Q N 1.624 121.488 119.800 0.107 0.000 2.285 583 Q HA 0.241 4.581 4.340 0.000 0.000 0.269 583 Q C -0.870 175.191 176.000 0.101 0.000 1.030 583 Q CA -0.893 54.983 55.803 0.122 0.000 0.788 583 Q CB 2.235 31.108 28.738 0.225 0.000 1.266 583 Q HN 0.644 nan 8.270 nan 0.000 0.438 584 D N 0.976 121.417 120.400 0.067 0.000 2.336 584 D HA 0.023 4.663 4.640 0.000 0.000 0.229 584 D C -0.498 175.861 176.300 0.098 0.000 1.061 584 D CA 0.181 54.220 54.000 0.065 0.000 0.875 584 D CB 0.334 41.155 40.800 0.036 0.000 0.904 584 D HN 0.421 nan 8.370 nan 0.000 0.525 585 T N -0.402 114.244 114.554 0.152 0.000 2.993 585 T HA 0.279 4.629 4.350 0.000 0.000 0.312 585 T C -0.533 174.355 174.700 0.313 0.000 1.115 585 T CA -0.787 61.446 62.100 0.222 0.000 1.027 585 T CB 2.293 71.337 68.868 0.294 0.000 1.116 585 T HN -0.128 nan 8.240 nan 0.000 0.464 586 D N 0.844 121.328 120.400 0.140 0.000 2.514 586 D HA 0.195 4.835 4.640 0.000 0.000 0.225 586 D C 0.614 176.566 176.300 -0.580 0.000 1.159 586 D CA 0.060 54.056 54.000 -0.007 0.000 0.823 586 D CB 1.026 41.838 40.800 0.020 0.000 1.097 586 D HN 0.608 nan 8.370 nan 0.000 0.519 587 S N 0.016 115.333 115.700 -0.637 0.000 2.661 587 S HA 0.698 5.168 4.470 0.000 0.000 0.268 587 S C -0.823 173.576 174.600 -0.335 0.000 1.162 587 S CA -0.640 57.063 58.200 -0.829 0.000 0.817 587 S CB 2.517 65.519 63.200 -0.329 0.000 1.141 587 S HN 0.418 nan 8.310 nan 0.000 0.477 588 C N -0.569 118.649 119.300 -0.137 0.000 2.849 588 C HA 0.518 4.978 4.460 0.000 0.000 0.321 588 C C -1.352 173.753 174.990 0.192 0.000 1.245 588 C CA -1.088 58.009 59.018 0.133 0.000 1.176 588 C CB -1.180 26.719 27.740 0.266 0.000 1.317 588 C HN 1.105 nan 8.230 nan 0.000 0.479 589 L N 2.220 123.549 121.223 0.177 0.000 2.492 589 L HA 0.259 4.599 4.340 0.000 0.000 0.280 589 L C 2.160 179.039 176.870 0.014 0.000 1.240 589 L CA 0.976 55.863 54.840 0.079 0.000 0.831 589 L CB 0.277 42.385 42.059 0.082 0.000 1.100 589 L HN 1.184 nan 8.230 nan 0.000 0.505 590 V N -0.946 118.800 119.914 -0.280 0.000 2.688 590 V HA -0.286 3.834 4.120 0.000 0.000 0.256 590 V C 1.580 177.432 176.094 -0.404 0.000 1.084 590 V CA 1.398 63.428 62.300 -0.450 0.000 1.103 590 V CB -1.507 30.013 31.823 -0.506 0.000 0.688 590 V HN 0.742 nan 8.190 nan 0.000 0.480 591 Y N 2.502 122.783 120.300 -0.032 0.000 2.616 591 Y HA 0.429 4.979 4.550 -0.000 0.000 0.296 591 Y C 2.187 178.089 175.900 0.003 0.000 1.154 591 Y CA 0.106 58.188 58.100 -0.031 0.000 1.325 591 Y CB -1.309 37.145 38.460 -0.009 0.000 1.007 591 Y HN 0.478 nan 8.280 nan 0.000 0.542 592 G N 0.363 109.253 108.800 0.149 0.000 2.660 592 G HA2 -0.183 3.777 3.960 0.000 0.000 0.321 592 G HA3 -0.183 3.777 3.960 0.000 0.000 0.321 592 G C 1.434 176.428 174.900 0.156 0.000 1.246 592 G CA 1.516 46.733 45.100 0.194 0.000 1.000 592 G HN 1.243 nan 8.290 nan 0.000 0.550 593 G N -1.131 107.722 108.800 0.089 0.000 4.655 593 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 593 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 593 G C 0.765 175.700 174.900 0.059 0.000 1.403 593 G CA 1.635 46.774 45.100 0.066 0.000 0.931 593 G HN 1.787 nan 8.290 nan 0.000 0.654 594 Q N 1.190 121.043 119.800 0.090 0.000 2.469 594 Q HA 0.235 4.575 4.340 0.000 0.000 0.317 594 Q C 0.582 176.617 176.000 0.059 0.000 1.224 594 Q CA 1.161 57.015 55.803 0.085 0.000 1.014 594 Q CB 0.208 29.018 28.738 0.120 0.000 1.297 594 Q HN 0.688 nan 8.270 nan 0.000 0.456 595 Q N 1.722 121.560 119.800 0.063 0.000 2.307 595 Q HA 0.396 4.736 4.340 0.000 0.000 0.262 595 Q C -1.423 174.605 176.000 0.047 0.000 0.961 595 Q CA -0.309 55.528 55.803 0.056 0.000 0.882 595 Q CB 1.137 29.931 28.738 0.094 0.000 1.264 595 Q HN 0.661 nan 8.270 nan 0.000 0.446 596 M N 5.270 124.863 119.600 -0.011 0.000 2.404 596 M HA 0.484 4.964 4.480 0.000 0.000 0.338 596 M C -1.477 174.747 176.300 -0.127 0.000 1.150 596 M CA -0.598 54.673 55.300 -0.049 0.000 1.016 596 M CB 1.095 33.628 32.600 -0.112 0.000 1.672 596 M HN 0.653 nan 8.290 nan 0.000 0.448 597 I N 6.153 126.635 120.570 -0.148 0.000 2.355 597 I HA 0.321 4.491 4.170 0.000 0.000 0.288 597 I C -1.023 174.974 176.117 -0.199 0.000 0.999 597 I CA -0.639 60.475 61.300 -0.310 0.000 1.163 597 I CB 1.362 39.154 38.000 -0.348 0.000 1.316 597 I HN 0.661 nan 8.210 nan 0.000 0.454 598 L N 5.832 126.926 121.223 -0.216 0.000 2.343 598 L HA 0.569 4.909 4.340 0.000 0.000 0.275 598 L C -0.119 176.805 176.870 0.091 0.000 1.056 598 L CA -0.424 54.389 54.840 -0.046 0.000 0.804 598 L CB 1.606 43.609 42.059 -0.093 0.000 1.203 598 L HN 0.484 nan 8.230 nan 0.000 0.440 599 T N 1.598 116.262 114.554 0.184 0.000 2.847 599 T HA 0.672 5.022 4.350 0.000 0.000 0.291 599 T C 0.191 174.990 174.700 0.164 0.000 0.998 599 T CA -0.445 61.766 62.100 0.184 0.000 0.967 599 T CB 1.735 70.642 68.868 0.066 0.000 0.954 599 T HN 0.916 nan 8.240 nan 0.000 0.441 600 G N 2.232 111.021 108.800 -0.019 0.000 3.008 600 G HA2 0.616 4.576 3.960 0.000 0.000 0.148 600 G HA3 0.616 4.576 3.960 0.000 0.000 0.148 600 G C -1.808 172.665 174.900 -0.712 0.000 1.184 600 G CA -0.579 44.316 45.100 -0.342 0.000 1.087 600 G HN 0.549 nan 8.290 nan 0.000 0.602 601 Q N -0.418 118.838 119.800 -0.907 0.000 2.416 601 Q HA 0.426 4.766 4.340 0.000 0.000 0.281 601 Q C -0.903 174.771 176.000 -0.542 0.000 1.067 601 Q CA -0.749 54.681 55.803 -0.622 0.000 0.809 601 Q CB 2.375 30.944 28.738 -0.282 0.000 1.418 601 Q HN 0.760 nan 8.270 nan 0.000 0.411 602 N N 0.544 119.071 118.700 -0.289 0.000 2.776 602 N HA -0.171 4.569 4.740 0.000 0.000 0.249 602 N C -1.157 174.426 175.510 0.122 0.000 1.111 602 N CA 0.105 53.118 53.050 -0.062 0.000 0.711 602 N CB -1.121 37.359 38.487 -0.012 0.000 1.065 602 N HN 0.450 nan 8.380 nan 0.000 0.556 603 F N 1.945 121.914 119.950 0.030 0.000 2.464 603 F HA 0.121 4.648 4.527 -0.000 0.000 0.353 603 F C 1.738 177.563 175.800 0.043 0.000 1.191 603 F CA -0.697 57.324 58.000 0.034 0.000 1.147 603 F CB 0.352 39.370 39.000 0.030 0.000 1.294 603 F HN -0.025 nan 8.300 nan 0.000 0.583 604 T N -1.544 113.149 114.554 0.232 0.000 2.847 604 T HA 0.095 4.445 4.350 0.000 0.000 0.279 604 T C 1.299 176.074 174.700 0.125 0.000 0.984 604 T CA -0.358 61.834 62.100 0.153 0.000 0.988 604 T CB 1.649 70.602 68.868 0.142 0.000 1.040 604 T HN 0.512 nan 8.240 nan 0.000 0.528 605 S N -0.003 115.754 115.700 0.095 0.000 2.442 605 S HA -0.096 4.374 4.470 0.000 0.000 0.236 605 S C 1.423 176.054 174.600 0.053 0.000 1.007 605 S CA 0.488 58.729 58.200 0.069 0.000 0.965 605 S CB -0.486 62.747 63.200 0.054 0.000 0.773 605 S HN 0.730 nan 8.310 nan 0.000 0.504 606 E N 1.917 122.158 120.200 0.068 0.000 2.371 606 E HA 0.206 4.556 4.350 0.000 0.000 0.194 606 E C 0.528 177.144 176.600 0.027 0.000 1.012 606 E CA 0.063 56.497 56.400 0.056 0.000 0.860 606 E CB -0.358 29.402 29.700 0.100 0.000 0.811 606 E HN 0.505 nan 8.360 nan 0.000 0.502 607 S N 1.402 117.122 115.700 0.033 0.000 2.550 607 S HA 0.006 4.476 4.470 0.000 0.000 0.285 607 S C 0.466 175.039 174.600 -0.046 0.000 1.326 607 S CA 0.632 58.830 58.200 -0.003 0.000 1.037 607 S CB 0.657 63.857 63.200 -0.001 0.000 0.838 607 S HN 0.047 nan 8.310 nan 0.000 0.519 608 K N 0.462 120.821 120.400 -0.068 0.000 2.480 608 K HA 0.695 5.015 4.320 0.000 0.000 0.258 608 K C -1.560 174.955 176.600 -0.141 0.000 0.990 608 K CA -0.868 55.363 56.287 -0.093 0.000 0.857 608 K CB 1.964 34.419 32.500 -0.076 0.000 1.384 608 K HN 0.313 nan 8.250 nan 0.000 0.446 609 V N 1.632 121.446 119.914 -0.167 0.000 2.588 609 V HA 0.431 4.551 4.120 0.000 0.000 0.304 609 V C -0.890 175.054 176.094 -0.250 0.000 1.042 609 V CA -0.891 61.275 62.300 -0.224 0.000 0.877 609 V CB 1.835 33.543 31.823 -0.193 0.000 0.996 609 V HN 0.453 nan 8.190 nan 0.000 0.425 610 V N 4.667 124.294 119.914 -0.479 0.000 2.531 610 V HA 0.536 4.656 4.120 0.000 0.000 0.301 610 V C -0.922 174.950 176.094 -0.370 0.000 1.034 610 V CA -0.543 61.484 62.300 -0.455 0.000 0.865 610 V CB 1.817 33.237 31.823 -0.673 0.000 0.995 610 V HN 0.654 nan 8.190 nan 0.000 0.424 611 F N 3.213 122.948 119.950 -0.360 0.000 2.408 611 F HA 0.710 5.237 4.527 -0.000 0.000 0.344 611 F C 0.763 176.317 175.800 -0.411 0.000 1.112 611 F CA -0.167 57.678 58.000 -0.259 0.000 1.096 611 F CB 2.032 40.883 39.000 -0.249 0.000 1.129 611 F HN 0.640 nan 8.300 nan 0.000 0.486 612 T N -0.002 114.548 114.554 -0.007 0.000 2.838 612 T HA 0.680 5.030 4.350 0.000 0.000 0.292 612 T C -1.249 173.658 174.700 0.346 0.000 1.113 612 T CA -0.882 61.244 62.100 0.043 0.000 1.008 612 T CB 2.373 71.293 68.868 0.087 0.000 1.259 612 T HN 0.631 nan 8.240 nan 0.000 0.520 613 E N 0.643 121.082 120.200 0.398 0.000 2.311 613 E HA 0.419 4.769 4.350 0.000 0.000 0.281 613 E C -1.535 175.238 176.600 0.288 0.000 0.905 613 E CA -0.811 55.846 56.400 0.429 0.000 0.778 613 E CB 1.251 31.335 29.700 0.640 0.000 1.240 613 E HN 0.825 nan 8.360 nan 0.000 0.410 614 K N 1.514 122.035 120.400 0.202 0.000 2.444 614 K HA 0.500 4.820 4.320 0.000 0.000 0.252 614 K C -0.152 176.519 176.600 0.118 0.000 0.993 614 K CA -0.773 55.601 56.287 0.146 0.000 0.847 614 K CB 1.546 34.109 32.500 0.106 0.000 1.340 614 K HN 0.516 nan 8.250 nan 0.000 0.446 615 T N -1.597 113.014 114.554 0.094 0.000 2.726 615 T HA 0.039 4.389 4.350 0.000 0.000 0.294 615 T C 1.165 175.900 174.700 0.059 0.000 1.013 615 T CA -0.108 62.036 62.100 0.074 0.000 0.996 615 T CB 0.434 69.339 68.868 0.062 0.000 1.016 615 T HN 0.519 nan 8.240 nan 0.000 0.529 616 T N 0.447 115.029 114.554 0.047 0.000 2.881 616 T HA -0.096 4.254 4.350 0.000 0.000 0.270 616 T C 1.518 176.236 174.700 0.031 0.000 1.068 616 T CA 1.266 63.388 62.100 0.036 0.000 1.131 616 T CB -0.532 68.353 68.868 0.029 0.000 0.871 616 T HN 0.622 nan 8.240 nan 0.000 0.479 617 D N 0.315 120.735 120.400 0.033 0.000 2.149 617 D HA -0.018 4.622 4.640 0.000 0.000 0.198 617 D C 1.918 178.234 176.300 0.027 0.000 0.990 617 D CA 1.627 55.644 54.000 0.028 0.000 0.839 617 D CB -0.284 40.534 40.800 0.030 0.000 0.948 617 D HN 0.568 nan 8.370 nan 0.000 0.460 618 G N -0.485 108.336 108.800 0.035 0.000 2.284 618 G HA2 -0.229 3.731 3.960 0.000 0.000 0.201 618 G HA3 -0.229 3.731 3.960 0.000 0.000 0.201 618 G C -0.046 174.879 174.900 0.041 0.000 0.998 618 G CA -0.119 45.001 45.100 0.034 0.000 0.651 618 G HN 0.381 nan 8.290 nan 0.000 0.489 619 Q N 1.026 120.852 119.800 0.044 0.000 2.247 619 Q HA 0.276 4.616 4.340 0.000 0.000 0.288 619 Q C 0.355 176.397 176.000 0.070 0.000 1.079 619 Q CA 0.344 56.177 55.803 0.050 0.000 0.932 619 Q CB 0.535 29.302 28.738 0.049 0.000 1.133 619 Q HN 0.559 nan 8.270 nan 0.000 0.377 620 Q N 3.622 123.464 119.800 0.070 0.000 2.296 620 Q HA 0.134 4.474 4.340 0.000 0.000 0.263 620 Q C 0.334 176.404 176.000 0.116 0.000 1.026 620 Q CA -0.096 55.764 55.803 0.095 0.000 0.912 620 Q CB 0.447 29.229 28.738 0.074 0.000 1.198 620 Q HN 0.847 nan 8.270 nan 0.000 0.407 621 I N 1.509 122.179 120.570 0.166 0.000 3.976 621 I HA 0.462 4.632 4.170 0.000 0.000 0.337 621 I C -0.792 175.505 176.117 0.300 0.000 1.359 621 I CA -0.386 61.024 61.300 0.184 0.000 1.098 621 I CB 0.327 38.423 38.000 0.161 0.000 1.027 621 I HN 0.559 nan 8.210 nan 0.000 0.394 622 W N 1.989 123.329 121.300 0.067 0.000 4.179 622 W HA 0.466 5.126 4.660 0.000 0.000 0.279 622 W C -2.091 174.484 176.519 0.094 0.000 1.268 622 W CA -0.759 56.621 57.345 0.059 0.000 1.284 622 W CB 0.834 30.332 29.460 0.063 0.000 1.216 622 W HN 0.111 nan 8.180 nan 0.000 0.509 623 E N 6.053 125.926 120.200 -0.545 0.000 2.274 623 E HA 0.596 4.946 4.350 0.000 0.000 0.269 623 E C -1.875 174.310 176.600 -0.692 0.000 0.891 623 E CA -0.836 55.220 56.400 -0.573 0.000 0.784 623 E CB 1.557 31.130 29.700 -0.210 0.000 1.225 623 E HN 0.422 nan 8.360 nan 0.000 0.412 624 M N 3.730 122.883 119.600 -0.745 0.000 2.271 624 M HA 0.283 4.763 4.480 0.000 0.000 0.285 624 M C -1.332 174.814 176.300 -0.258 0.000 1.059 624 M CA -0.462 54.570 55.300 -0.448 0.000 0.940 624 M CB 1.968 34.308 32.600 -0.433 0.000 1.636 624 M HN 0.502 nan 8.290 nan 0.000 0.460 625 E N 2.830 122.928 120.200 -0.170 0.000 2.354 625 E HA 0.684 5.034 4.350 0.000 0.000 0.269 625 E C -1.225 175.307 176.600 -0.112 0.000 1.036 625 E CA -0.346 55.976 56.400 -0.129 0.000 0.876 625 E CB 1.007 30.643 29.700 -0.106 0.000 1.009 625 E HN 0.791 nan 8.360 nan 0.000 0.416 626 A N 3.355 126.122 122.820 -0.089 0.000 2.325 626 A HA 0.416 4.736 4.320 0.000 0.000 0.333 626 A C -0.292 177.235 177.584 -0.095 0.000 1.155 626 A CA -0.661 51.308 52.037 -0.113 0.000 0.814 626 A CB 1.484 20.431 19.000 -0.088 0.000 1.206 626 A HN 0.669 nan 8.150 nan 0.000 0.482 627 T N 1.425 115.925 114.554 -0.090 0.000 2.884 627 T HA 0.439 4.789 4.350 0.000 0.000 0.298 627 T C -0.000 174.667 174.700 -0.054 0.000 0.998 627 T CA 0.062 62.123 62.100 -0.063 0.000 1.124 627 T CB 0.501 69.338 68.868 -0.051 0.000 0.931 627 T HN 0.436 nan 8.240 nan 0.000 0.531 628 V N 3.043 122.933 119.914 -0.040 0.000 2.513 628 V HA 0.264 4.384 4.120 0.000 0.000 0.299 628 V C 0.463 176.561 176.094 0.007 0.000 1.035 628 V CA -0.935 61.353 62.300 -0.019 0.000 0.889 628 V CB 1.927 33.729 31.823 -0.036 0.000 0.988 628 V HN 0.829 nan 8.190 nan 0.000 0.440 629 D N 4.216 124.645 120.400 0.049 0.000 2.608 629 D HA 0.062 4.702 4.640 0.000 0.000 0.224 629 D C 1.331 177.632 176.300 0.002 0.000 1.123 629 D CA -0.234 53.773 54.000 0.012 0.000 1.030 629 D CB 0.407 41.199 40.800 -0.014 0.000 1.093 629 D HN 0.384 nan 8.370 nan 0.000 0.497 630 K N 1.982 122.382 120.400 0.000 0.000 2.066 630 K HA -0.259 4.061 4.320 0.000 0.000 0.221 630 K C 1.097 177.693 176.600 -0.007 0.000 1.056 630 K CA 1.703 57.993 56.287 0.006 0.000 0.950 630 K CB -0.493 32.005 32.500 -0.002 0.000 0.726 630 K HN 0.446 nan 8.250 nan 0.000 0.456 631 D N 0.500 120.875 120.400 -0.042 0.000 2.286 631 D HA -0.184 4.456 4.640 0.000 0.000 0.197 631 D C 1.927 178.172 176.300 -0.092 0.000 1.015 631 D CA 1.893 55.853 54.000 -0.066 0.000 0.871 631 D CB -0.303 40.441 40.800 -0.093 0.000 1.044 631 D HN 0.260 nan 8.370 nan 0.000 0.459 632 K N 0.433 120.700 120.400 -0.222 0.000 2.113 632 K HA -0.038 4.282 4.320 0.000 0.000 0.208 632 K C 0.646 177.214 176.600 -0.054 0.000 1.047 632 K CA 0.607 56.670 56.287 -0.372 0.000 0.928 632 K CB -0.312 31.474 32.500 -1.191 0.000 0.716 632 K HN 0.009 nan 8.250 nan 0.000 0.446 633 S N 1.689 117.455 115.700 0.111 0.000 2.715 633 S HA -0.083 4.387 4.470 0.000 0.000 0.318 633 S C 0.074 174.800 174.600 0.210 0.000 1.242 633 S CA 0.498 58.862 58.200 0.273 0.000 1.044 633 S CB 0.233 63.533 63.200 0.166 0.000 0.760 633 S HN 0.170 nan 8.310 nan 0.000 0.501 634 Q N 2.632 122.588 119.800 0.261 0.000 2.605 634 Q HA 0.305 4.645 4.340 0.000 0.000 0.296 634 Q C -2.011 174.123 176.000 0.224 0.000 1.056 634 Q CA -2.082 53.841 55.803 0.200 0.000 0.778 634 Q CB 1.022 29.872 28.738 0.187 0.000 1.497 634 Q HN 0.207 nan 8.270 nan 0.000 0.443 635 P HA -0.201 nan 4.420 nan 0.000 0.215 635 P C 0.305 177.602 177.300 -0.004 0.000 1.153 635 P CA 1.823 64.979 63.100 0.092 0.000 0.853 635 P CB 0.074 31.792 31.700 0.030 0.000 0.788 636 N N -3.207 115.502 118.700 0.014 0.000 2.254 636 N HA 0.130 4.870 4.740 0.000 0.000 0.190 636 N C 0.417 176.002 175.510 0.124 0.000 1.107 636 N CA 0.026 53.020 53.050 -0.094 0.000 0.869 636 N CB 0.082 38.531 38.487 -0.062 0.000 0.983 636 N HN 0.085 nan 8.380 nan 0.000 0.487 637 M N 0.976 120.762 119.600 0.310 0.000 2.591 637 M HA 0.433 4.913 4.480 0.000 0.000 0.306 637 M C -1.785 174.633 176.300 0.196 0.000 1.190 637 M CA -0.879 54.565 55.300 0.239 0.000 0.889 637 M CB 2.843 35.484 32.600 0.068 0.000 1.728 637 M HN -0.048 nan 8.290 nan 0.000 0.458 638 L N 1.953 123.077 121.223 -0.165 0.000 2.431 638 L HA 0.624 4.964 4.340 0.000 0.000 0.266 638 L C -1.771 174.828 176.870 -0.453 0.000 0.978 638 L CA -0.052 54.624 54.840 -0.274 0.000 0.822 638 L CB 2.057 43.766 42.059 -0.583 0.000 1.310 638 L HN 0.461 nan 8.230 nan 0.000 0.409 639 F N 4.113 124.011 119.950 -0.087 0.000 2.375 639 F HA 0.690 5.217 4.527 0.000 0.000 0.361 639 F C -0.005 175.737 175.800 -0.097 0.000 1.117 639 F CA -0.770 57.188 58.000 -0.070 0.000 1.037 639 F CB 1.463 40.442 39.000 -0.036 0.000 1.192 639 F HN 0.054 nan 8.300 nan 0.000 0.452 640 V N 1.419 121.326 119.914 -0.012 0.000 3.046 640 V HA 0.468 4.588 4.120 0.000 0.000 0.316 640 V C -0.545 175.518 176.094 -0.051 0.000 1.104 640 V CA -1.144 61.119 62.300 -0.062 0.000 1.006 640 V CB 2.248 33.977 31.823 -0.157 0.000 1.058 640 V HN 0.661 nan 8.190 nan 0.000 0.440 641 E N 1.906 122.062 120.200 -0.073 0.000 2.101 641 E HA 0.403 4.753 4.350 0.000 0.000 0.260 641 E C -0.666 175.842 176.600 -0.154 0.000 0.897 641 E CA -0.595 55.762 56.400 -0.072 0.000 0.744 641 E CB 0.851 30.524 29.700 -0.046 0.000 1.140 641 E HN 0.649 nan 8.360 nan 0.000 0.419 642 I N 7.361 127.822 120.570 -0.182 0.000 3.045 642 I HA -0.089 4.081 4.170 0.000 0.000 0.306 642 I C -1.607 174.353 176.117 -0.262 0.000 1.232 642 I CA -0.617 60.478 61.300 -0.341 0.000 1.415 642 I CB -0.137 37.780 38.000 -0.140 0.000 1.364 642 I HN 0.388 nan 8.210 nan 0.000 0.538 643 P HA -0.001 nan 4.420 nan 0.000 0.273 643 P C -0.422 176.864 177.300 -0.023 0.000 1.250 643 P CA -0.352 62.633 63.100 -0.191 0.000 0.793 643 P CB 0.615 32.172 31.700 -0.237 0.000 1.011 644 E N 0.181 120.376 120.200 -0.009 0.000 2.354 644 E HA 0.034 4.384 4.350 0.000 0.000 0.269 644 E C -0.847 175.673 176.600 -0.133 0.000 1.036 644 E CA -0.502 55.863 56.400 -0.057 0.000 0.876 644 E CB 0.220 29.905 29.700 -0.025 0.000 1.009 644 E HN 0.318 nan 8.360 nan 0.000 0.416 645 Y N 3.714 123.639 120.300 -0.626 0.000 2.314 645 Y HA 0.061 4.611 4.550 -0.000 0.000 0.334 645 Y C 1.522 177.045 175.900 -0.629 0.000 1.266 645 Y CA -0.116 57.434 58.100 -0.918 0.000 1.391 645 Y CB 0.831 38.451 38.460 -1.399 0.000 1.306 645 Y HN 0.605 nan 8.280 nan 0.000 0.558 646 R N 1.691 121.060 120.500 -1.885 0.000 2.159 646 R HA -0.141 4.199 4.340 0.000 0.000 0.237 646 R C -0.202 175.646 176.300 -0.753 0.000 1.131 646 R CA 1.565 56.964 56.100 -1.167 0.000 0.982 646 R CB -0.297 29.207 30.300 -1.327 0.000 0.868 646 R HN 0.484 nan 8.270 nan 0.000 0.453 647 N N 0.971 119.226 118.700 -0.742 0.000 2.564 647 N HA 0.099 4.839 4.740 0.000 0.000 0.248 647 N C -0.052 175.324 175.510 -0.224 0.000 0.986 647 N CA -0.324 52.548 53.050 -0.296 0.000 0.921 647 N CB 1.334 39.771 38.487 -0.084 0.000 1.136 647 N HN 0.022 nan 8.380 nan 0.000 0.509 648 K N 1.495 121.665 120.400 -0.383 0.000 2.015 648 K HA -0.183 4.137 4.320 0.000 0.000 0.216 648 K C 0.003 176.421 176.600 -0.303 0.000 1.052 648 K CA 1.696 57.756 56.287 -0.379 0.000 0.937 648 K CB -0.626 31.630 32.500 -0.406 0.000 0.719 648 K HN 0.715 nan 8.250 nan 0.000 0.446 649 H N 0.501 119.551 119.070 -0.033 0.000 2.908 649 H HA 0.431 4.987 4.556 0.000 0.000 0.269 649 H C 0.271 175.586 175.328 -0.021 0.000 1.303 649 H CA -0.746 55.289 56.048 -0.021 0.000 1.341 649 H CB -0.684 29.078 29.762 0.001 0.000 1.519 649 H HN 0.184 nan 8.280 nan 0.000 0.505 650 I N -0.946 119.668 120.570 0.072 0.000 2.740 650 I HA 0.579 4.749 4.170 0.000 0.000 0.303 650 I C 0.104 176.236 176.117 0.025 0.000 1.044 650 I CA -1.417 59.910 61.300 0.044 0.000 1.064 650 I CB 2.704 40.703 38.000 -0.002 0.000 1.249 650 I HN 0.191 nan 8.210 nan 0.000 0.433 651 R N 1.712 122.225 120.500 0.021 0.000 2.344 651 R HA 0.286 4.626 4.340 0.000 0.000 0.209 651 R C -0.095 176.213 176.300 0.014 0.000 0.886 651 R CA 0.177 56.287 56.100 0.017 0.000 1.040 651 R CB 0.339 30.648 30.300 0.015 0.000 1.114 651 R HN 0.695 nan 8.270 nan 0.000 0.547 652 T N 3.034 117.593 114.554 0.008 0.000 2.855 652 T HA 0.430 4.780 4.350 0.000 0.000 0.281 652 T C -2.679 172.019 174.700 -0.003 0.000 1.007 652 T CA -1.598 60.507 62.100 0.008 0.000 1.009 652 T CB 2.539 71.409 68.868 0.003 0.000 0.983 652 T HN -0.168 nan 8.240 nan 0.000 0.455 653 P HA 0.219 nan 4.420 nan 0.000 0.268 653 P C -1.031 176.210 177.300 -0.097 0.000 1.204 653 P CA -0.272 62.818 63.100 -0.017 0.000 0.768 653 P CB 0.430 32.170 31.700 0.066 0.000 0.842 654 V N 4.347 124.150 119.914 -0.185 0.000 2.435 654 V HA 0.295 4.415 4.120 0.000 0.000 0.290 654 V C 0.340 176.337 176.094 -0.162 0.000 1.030 654 V CA -0.495 61.689 62.300 -0.192 0.000 0.881 654 V CB 1.457 33.035 31.823 -0.408 0.000 0.983 654 V HN 0.398 nan 8.190 nan 0.000 0.445 655 K N 4.187 124.547 120.400 -0.065 0.000 2.253 655 K HA 0.653 4.973 4.320 0.000 0.000 0.277 655 K C -0.484 176.181 176.600 0.109 0.000 1.053 655 K CA -0.398 55.880 56.287 -0.014 0.000 0.892 655 K CB 1.224 33.717 32.500 -0.011 0.000 1.102 655 K HN 0.640 nan 8.250 nan 0.000 0.469 656 V N 0.126 120.152 119.914 0.188 0.000 3.240 656 V HA 0.613 4.733 4.120 0.000 0.000 0.306 656 V C -0.485 175.781 176.094 0.288 0.000 1.227 656 V CA -1.006 61.506 62.300 0.354 0.000 1.047 656 V CB 1.700 33.920 31.823 0.661 0.000 1.203 656 V HN 0.839 nan 8.190 nan 0.000 0.471 657 N N -0.742 118.114 118.700 0.260 0.000 2.509 657 N HA 0.865 5.605 4.740 0.000 0.000 0.280 657 N C -1.782 173.669 175.510 -0.099 0.000 1.306 657 N CA -0.444 52.622 53.050 0.027 0.000 0.782 657 N CB 2.661 41.161 38.487 0.021 0.000 1.493 657 N HN 0.852 nan 8.380 nan 0.000 0.498 658 F N -0.418 119.312 119.950 -0.367 0.000 2.719 658 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 658 F C -2.061 173.560 175.800 -0.299 0.000 1.138 658 F CA -1.126 56.501 58.000 -0.622 0.000 0.943 658 F CB 0.563 38.699 39.000 -1.441 0.000 1.304 658 F HN 0.498 nan 8.300 nan 0.000 0.445 659 Y N 0.265 120.566 120.300 0.002 0.000 2.592 659 Y HA 0.789 5.339 4.550 -0.000 0.000 0.334 659 Y C -1.935 173.981 175.900 0.026 0.000 1.136 659 Y CA -1.902 56.180 58.100 -0.031 0.000 1.042 659 Y CB 0.900 39.288 38.460 -0.121 0.000 1.325 659 Y HN 0.616 nan 8.280 nan 0.000 0.457 660 V N 3.647 123.656 119.914 0.159 0.000 2.716 660 V HA 0.586 4.706 4.120 0.000 0.000 0.304 660 V C -0.309 175.885 176.094 0.168 0.000 1.053 660 V CA -0.782 61.542 62.300 0.040 0.000 0.984 660 V CB 1.598 33.412 31.823 -0.014 0.000 1.021 660 V HN 0.860 nan 8.190 nan 0.000 0.467 661 I N 2.259 122.875 120.570 0.077 0.000 2.644 661 I HA 0.494 4.664 4.170 0.000 0.000 0.291 661 I C -1.392 174.720 176.117 -0.008 0.000 1.180 661 I CA -0.437 60.919 61.300 0.094 0.000 1.040 661 I CB 2.161 40.270 38.000 0.182 0.000 1.255 661 I HN 0.599 nan 8.210 nan 0.000 0.422 662 N N 5.995 124.662 118.700 -0.055 0.000 2.511 662 N HA 0.649 5.389 4.740 0.000 0.000 0.249 662 N C 0.147 175.343 175.510 -0.523 0.000 0.971 662 N CA 0.504 53.431 53.050 -0.204 0.000 0.938 662 N CB 1.683 40.126 38.487 -0.074 0.000 1.131 662 N HN 1.044 nan 8.380 nan 0.000 0.505 663 G N 1.969 110.411 108.800 -0.597 0.000 2.527 663 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 663 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 663 G C 0.319 175.105 174.900 -0.190 0.000 1.291 663 G CA -0.342 44.422 45.100 -0.560 0.000 0.904 663 G HN 0.491 nan 8.290 nan 0.000 0.577 664 K N 0.153 120.496 120.400 -0.095 0.000 2.361 664 K HA 0.215 4.535 4.320 0.000 0.000 0.194 664 K C 2.424 179.006 176.600 -0.030 0.000 1.032 664 K CA 0.661 56.926 56.287 -0.037 0.000 1.048 664 K CB 0.478 32.974 32.500 -0.007 0.000 0.842 664 K HN 0.416 nan 8.250 nan 0.000 0.526 665 R N 0.418 120.894 120.500 -0.040 0.000 2.207 665 R HA 0.149 4.489 4.340 0.000 0.000 0.184 665 R C -0.055 176.222 176.300 -0.039 0.000 1.280 665 R CA -0.402 55.679 56.100 -0.032 0.000 1.166 665 R CB 0.042 30.334 30.300 -0.014 0.000 1.116 665 R HN -0.164 nan 8.270 nan 0.000 0.494 666 K N 4.354 124.735 120.400 -0.033 0.000 2.049 666 K HA -0.116 4.204 4.320 0.000 0.000 0.246 666 K C -0.071 176.524 176.600 -0.009 0.000 1.240 666 K CA 0.766 57.042 56.287 -0.018 0.000 1.305 666 K CB -0.624 31.877 32.500 0.002 0.000 0.861 666 K HN 0.345 nan 8.250 nan 0.000 0.407 667 R N -0.510 119.977 120.500 -0.022 0.000 2.637 667 R HA 0.362 4.702 4.340 0.000 0.000 0.291 667 R C 0.259 176.551 176.300 -0.012 0.000 0.963 667 R CA -0.723 55.380 56.100 0.005 0.000 0.901 667 R CB 1.166 31.401 30.300 -0.109 0.000 1.160 667 R HN 0.308 nan 8.270 nan 0.000 0.457 668 S N 2.121 117.860 115.700 0.065 0.000 2.587 668 S HA 0.032 4.502 4.470 0.000 0.000 0.252 668 S C -0.008 174.566 174.600 -0.042 0.000 1.282 668 S CA -0.517 57.708 58.200 0.042 0.000 0.977 668 S CB 0.181 63.446 63.200 0.109 0.000 1.015 668 S HN 0.800 nan 8.310 nan 0.000 0.557 669 Q N -0.825 118.939 119.800 -0.060 0.000 2.297 669 Q HA 0.581 4.921 4.340 0.000 0.000 0.268 669 Q C -3.073 172.818 176.000 -0.183 0.000 1.045 669 Q CA -2.600 53.125 55.803 -0.129 0.000 0.861 669 Q CB 0.039 28.708 28.738 -0.115 0.000 1.344 669 Q HN 0.280 nan 8.270 nan 0.000 0.452 670 P HA -0.158 nan 4.420 nan 0.000 0.257 670 P C -0.986 175.981 177.300 -0.555 0.000 1.153 670 P CA 0.877 63.786 63.100 -0.317 0.000 0.762 670 P CB 0.285 31.833 31.700 -0.254 0.000 0.743 671 Q N 2.480 121.796 119.800 -0.806 0.000 2.301 671 Q HA 0.371 4.711 4.340 0.000 0.000 0.267 671 Q C 0.075 175.475 176.000 -1.000 0.000 1.035 671 Q CA -0.453 54.711 55.803 -1.065 0.000 0.856 671 Q CB 1.408 29.112 28.738 -1.724 0.000 1.337 671 Q HN 0.542 nan 8.270 nan 0.000 0.450 672 H N 0.803 119.676 119.070 -0.329 0.000 2.479 672 H HA 0.566 5.122 4.556 0.000 0.000 0.335 672 H C -0.822 174.588 175.328 0.137 0.000 1.142 672 H CA -0.199 55.793 56.048 -0.093 0.000 1.234 672 H CB 1.371 31.101 29.762 -0.054 0.000 1.503 672 H HN 0.465 nan 8.280 nan 0.000 0.510 673 F N -0.193 119.818 119.950 0.102 0.000 2.711 673 F HA 0.410 4.937 4.527 0.000 0.000 0.313 673 F C -1.056 174.702 175.800 -0.069 0.000 1.141 673 F CA -0.281 57.762 58.000 0.071 0.000 0.941 673 F CB 2.245 41.348 39.000 0.172 0.000 1.349 673 F HN 0.414 nan 8.300 nan 0.000 0.464 674 T N 1.705 115.800 114.554 -0.765 0.000 2.956 674 T HA 0.440 4.790 4.350 0.000 0.000 0.312 674 T C -2.034 172.147 174.700 -0.866 0.000 1.151 674 T CA -0.500 61.219 62.100 -0.635 0.000 1.024 674 T CB 1.354 69.884 68.868 -0.563 0.000 1.140 674 T HN 0.316 nan 8.240 nan 0.000 0.473 675 Y N 2.074 122.089 120.300 -0.476 0.000 2.331 675 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 675 Y C 0.721 176.328 175.900 -0.490 0.000 0.992 675 Y CA -0.788 57.056 58.100 -0.426 0.000 1.121 675 Y CB 0.883 39.084 38.460 -0.432 0.000 1.184 675 Y HN 0.574 nan 8.280 nan 0.000 0.469 676 H N 4.161 123.226 119.070 -0.008 0.000 2.472 676 H HA 0.295 4.851 4.556 0.000 0.000 0.335 676 H C -2.262 173.022 175.328 -0.073 0.000 1.136 676 H CA -2.142 53.873 56.048 -0.055 0.000 1.264 676 H CB 1.483 31.213 29.762 -0.054 0.000 1.486 676 H HN 0.395 nan 8.280 nan 0.000 0.517 677 P HA -0.070 nan 4.420 nan 0.000 0.268 677 P C 0.462 177.758 177.300 -0.006 0.000 1.208 677 P CA -0.098 63.004 63.100 0.003 0.000 0.777 677 P CB 0.823 32.535 31.700 0.020 0.000 0.875 678 V N 0.000 119.891 119.914 -0.038 0.000 2.409 678 V HA 0.000 4.120 4.120 0.000 0.000 0.244 678 V CA 0.000 62.306 62.300 0.010 0.000 1.235 678 V CB 0.000 31.866 31.823 0.072 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556