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 2hk7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVRDLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 I N 2.833 123.408 120.570 0.008 0.000 2.336 2 I HA 0.266 4.431 4.170 -0.007 0.000 0.292 2 I C 0.014 176.134 176.117 0.005 0.000 0.991 2 I CA -0.231 61.074 61.300 0.009 0.000 1.227 2 I CB 1.153 39.158 38.000 0.009 0.000 1.366 2 I HN 0.332 nan 8.210 nan 0.000 0.466 3 N N 4.642 123.345 118.700 0.005 0.000 3.091 3 N HA 0.519 5.255 4.740 -0.007 0.000 0.329 3 N C 0.229 175.738 175.510 -0.002 0.000 1.430 3 N CA -0.731 52.319 53.050 0.001 0.000 0.755 3 N CB 0.654 39.142 38.487 0.001 0.000 1.626 3 N HN 0.392 nan 8.380 nan 0.000 0.614 4 A N -1.389 121.428 122.820 -0.006 0.000 2.239 4 A HA -0.016 4.300 4.320 -0.007 0.000 0.209 4 A C 0.980 178.557 177.584 -0.012 0.000 1.171 4 A CA 0.709 52.740 52.037 -0.011 0.000 0.768 4 A CB -0.803 18.189 19.000 -0.014 0.000 0.790 4 A HN 0.644 nan 8.150 nan 0.000 0.478 5 Q N -0.598 119.199 119.800 -0.005 0.000 2.194 5 Q HA 0.083 4.419 4.340 -0.007 0.000 0.214 5 Q C -0.475 175.527 176.000 0.004 0.000 0.838 5 Q CA -0.122 55.679 55.803 -0.004 0.000 0.972 5 Q CB 0.683 29.421 28.738 0.000 0.000 1.131 5 Q HN 0.457 nan 8.270 nan 0.000 0.498 6 T N 2.024 116.582 114.554 0.007 0.000 2.834 6 T HA 0.101 4.447 4.350 -0.007 0.000 0.298 6 T C 0.084 174.797 174.700 0.020 0.000 0.966 6 T CA 0.112 62.224 62.100 0.021 0.000 1.141 6 T CB 0.797 69.679 68.868 0.023 0.000 0.905 6 T HN 0.154 nan 8.240 nan 0.000 0.535 7 Q N 1.670 121.498 119.800 0.047 0.000 2.312 7 Q HA 0.505 4.841 4.340 -0.007 0.000 0.236 7 Q C -0.549 175.488 176.000 0.062 0.000 0.965 7 Q CA -0.681 55.143 55.803 0.036 0.000 0.894 7 Q CB 0.955 29.742 28.738 0.083 0.000 1.225 7 Q HN 0.414 nan 8.270 nan 0.000 0.478 8 L N 2.190 123.388 121.223 -0.041 0.000 2.329 8 L HA 0.517 4.852 4.340 -0.007 0.000 0.279 8 L C -1.692 175.067 176.870 -0.185 0.000 1.014 8 L CA -0.445 54.383 54.840 -0.020 0.000 0.814 8 L CB 0.840 42.881 42.059 -0.030 0.000 1.257 8 L HN 0.714 nan 8.230 nan 0.000 0.424 9 Y N 2.226 122.399 120.300 -0.211 0.000 2.581 9 Y HA 0.791 5.336 4.550 -0.008 0.000 0.345 9 Y C 0.464 175.939 175.900 -0.708 0.000 1.036 9 Y CA -0.294 57.506 58.100 -0.501 0.000 1.042 9 Y CB 2.511 40.597 38.460 -0.623 0.000 1.289 9 Y HN 0.691 nan 8.280 nan 0.000 0.471 10 G N -0.183 108.161 108.800 -0.761 0.000 2.488 10 G HA2 0.475 4.431 3.960 -0.007 0.000 0.301 10 G HA3 0.475 4.431 3.960 -0.007 0.000 0.301 10 G C -2.384 172.320 174.900 -0.325 0.000 1.339 10 G CA -0.639 44.006 45.100 -0.757 0.000 0.803 10 G HN 0.648 nan 8.290 nan 0.000 0.482 11 V N 0.943 120.871 119.914 0.024 0.000 2.531 11 V HA 0.723 4.839 4.120 -0.007 0.000 0.301 11 V C -0.290 175.926 176.094 0.204 0.000 1.034 11 V CA -0.939 61.487 62.300 0.210 0.000 0.865 11 V CB 1.048 33.062 31.823 0.319 0.000 0.995 11 V HN 0.850 nan 8.190 nan 0.000 0.424 12 I N 4.603 125.264 120.570 0.151 0.000 2.437 12 I HA 1.058 5.223 4.170 -0.007 0.000 0.298 12 I C 0.277 176.419 176.117 0.041 0.000 0.984 12 I CA -0.320 61.027 61.300 0.077 0.000 1.214 12 I CB 1.582 39.514 38.000 -0.114 0.000 1.365 12 I HN 0.839 nan 8.210 nan 0.000 0.469 13 G N 4.024 112.864 108.800 0.067 0.000 2.338 13 G HA2 0.472 4.428 3.960 -0.007 0.000 0.295 13 G HA3 0.472 4.428 3.960 -0.007 0.000 0.295 13 G C -2.323 172.851 174.900 0.457 0.000 1.461 13 G CA -0.624 44.671 45.100 0.325 0.000 0.817 13 G HN 0.576 nan 8.290 nan 0.000 0.556 14 F N 1.857 122.069 119.950 0.438 0.000 2.828 14 F HA 0.655 5.178 4.527 -0.007 0.000 0.355 14 F C -2.415 173.500 175.800 0.192 0.000 1.200 14 F CA -2.043 56.132 58.000 0.292 0.000 1.062 14 F CB 2.093 41.293 39.000 0.333 0.000 1.351 14 F HN 0.377 nan 8.300 nan 0.000 0.504 15 P HA 0.596 nan 4.420 nan 0.000 0.297 15 P C -0.322 177.024 177.300 0.076 0.000 1.307 15 P CA -0.317 62.792 63.100 0.015 0.000 0.773 15 P CB 1.732 33.411 31.700 -0.035 0.000 1.265 16 V N -2.163 117.744 119.914 -0.011 0.000 3.406 16 V HA 0.041 4.157 4.120 -0.007 0.000 0.266 16 V C 1.474 177.569 176.094 0.002 0.000 1.697 16 V CA -0.057 62.273 62.300 0.050 0.000 1.046 16 V CB -0.171 31.693 31.823 0.067 0.000 0.879 16 V HN 0.359 nan 8.190 nan 0.000 0.399 17 K N 0.685 121.020 120.400 -0.110 0.000 2.442 17 K HA -0.117 4.198 4.320 -0.007 0.000 0.200 17 K C 1.102 177.667 176.600 -0.059 0.000 1.045 17 K CA 1.455 57.656 56.287 -0.142 0.000 0.937 17 K CB -0.293 32.052 32.500 -0.257 0.000 0.757 17 K HN 0.699 nan 8.250 nan 0.000 0.474 18 H N -1.123 117.997 119.070 0.083 0.000 2.672 18 H HA 0.126 4.678 4.556 -0.007 0.000 0.277 18 H C 0.198 175.612 175.328 0.144 0.000 1.074 18 H CA -0.470 55.649 56.048 0.118 0.000 1.173 18 H CB 0.810 30.681 29.762 0.181 0.000 1.558 18 H HN -0.069 nan 8.280 nan 0.000 0.539 19 S N 0.743 116.573 115.700 0.217 0.000 2.562 19 S HA 0.050 4.516 4.470 -0.007 0.000 0.281 19 S C 1.249 175.906 174.600 0.095 0.000 1.333 19 S CA -0.411 57.902 58.200 0.189 0.000 1.052 19 S CB 0.554 63.850 63.200 0.160 0.000 0.884 19 S HN 0.430 nan 8.310 nan 0.000 0.506 20 L N 3.841 125.122 121.223 0.096 0.000 2.529 20 L HA 0.033 4.369 4.340 -0.007 0.000 0.223 20 L C 2.421 179.319 176.870 0.047 0.000 1.113 20 L CA 0.145 55.019 54.840 0.055 0.000 0.861 20 L CB -0.489 41.594 42.059 0.039 0.000 1.012 20 L HN 0.663 nan 8.230 nan 0.000 0.461 21 S N 1.252 116.940 115.700 -0.020 0.000 2.389 21 S HA -0.184 4.282 4.470 -0.007 0.000 0.229 21 S C -0.498 173.570 174.600 -0.887 0.000 1.048 21 S CA 2.047 59.917 58.200 -0.550 0.000 1.117 21 S CB -1.222 61.852 63.200 -0.209 0.000 1.020 21 S HN 0.303 nan 8.310 nan 0.000 0.430 22 P HA -0.075 nan 4.420 nan 0.000 0.217 22 P C 1.481 178.583 177.300 -0.329 0.000 1.151 22 P CA 0.841 63.723 63.100 -0.364 0.000 0.849 22 P CB -0.144 31.507 31.700 -0.081 0.000 0.787 23 V N -0.262 119.509 119.914 -0.239 0.000 2.237 23 V HA -0.239 3.876 4.120 -0.007 0.000 0.245 23 V C 2.259 178.268 176.094 -0.142 0.000 1.046 23 V CA 2.387 64.607 62.300 -0.133 0.000 1.007 23 V CB -1.613 30.180 31.823 -0.050 0.000 0.638 23 V HN 0.110 nan 8.190 nan 0.000 0.445 24 F N 0.110 119.934 119.950 -0.210 0.000 2.367 24 F HA 0.043 4.566 4.527 -0.006 0.000 0.298 24 F C 2.252 177.905 175.800 -0.246 0.000 1.094 24 F CA 0.746 58.606 58.000 -0.233 0.000 1.409 24 F CB -0.884 37.956 39.000 -0.267 0.000 1.064 24 F HN 0.027 nan 8.300 nan 0.000 0.528 25 Q N 1.267 120.495 119.800 -0.953 0.000 2.170 25 Q HA -0.126 4.210 4.340 -0.007 0.000 0.203 25 Q C 1.494 177.310 176.000 -0.307 0.000 0.976 25 Q CA 1.125 56.496 55.803 -0.721 0.000 0.858 25 Q CB -0.630 27.285 28.738 -1.373 0.000 0.907 25 Q HN 0.564 nan 8.270 nan 0.000 0.433 26 N N 0.188 118.735 118.700 -0.256 0.000 2.376 26 N HA -0.007 4.729 4.740 -0.007 0.000 0.177 26 N C 1.534 177.010 175.510 -0.057 0.000 1.024 26 N CA 0.866 53.862 53.050 -0.090 0.000 0.893 26 N CB 0.139 38.588 38.487 -0.063 0.000 0.980 26 N HN 0.175 nan 8.380 nan 0.000 0.439 27 A N 1.164 123.934 122.820 -0.084 0.000 1.968 27 A HA 0.021 4.337 4.320 -0.007 0.000 0.217 27 A C 2.299 179.848 177.584 -0.058 0.000 1.169 27 A CA 0.607 52.612 52.037 -0.053 0.000 0.638 27 A CB -0.472 18.491 19.000 -0.062 0.000 0.812 27 A HN 0.153 nan 8.150 nan 0.000 0.446 28 L N -0.559 120.587 121.223 -0.130 0.000 2.093 28 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 28 L C 2.388 179.198 176.870 -0.100 0.000 1.085 28 L CA 1.102 55.769 54.840 -0.287 0.000 0.755 28 L CB -0.456 41.289 42.059 -0.523 0.000 0.904 28 L HN 0.389 nan 8.230 nan 0.000 0.435 29 I N -0.807 119.812 120.570 0.081 0.000 2.286 29 I HA -0.230 3.936 4.170 -0.007 0.000 0.245 29 I C 2.741 178.932 176.117 0.125 0.000 1.104 29 I CA 0.959 62.373 61.300 0.191 0.000 1.397 29 I CB -0.305 37.770 38.000 0.125 0.000 1.072 29 I HN 0.195 nan 8.210 nan 0.000 0.417 30 R N 0.094 120.640 120.500 0.076 0.000 2.073 30 R HA -0.235 4.100 4.340 -0.007 0.000 0.234 30 R C 2.461 178.807 176.300 0.078 0.000 1.134 30 R CA 2.020 58.155 56.100 0.059 0.000 0.952 30 R CB -0.667 29.656 30.300 0.037 0.000 0.850 30 R HN 0.363 nan 8.270 nan 0.000 0.433 31 Y N 0.927 121.203 120.300 -0.040 0.000 2.181 31 Y HA -0.181 4.365 4.550 -0.007 0.000 0.288 31 Y C 2.016 177.909 175.900 -0.011 0.000 1.146 31 Y CA 1.450 59.523 58.100 -0.044 0.000 1.164 31 Y CB -0.272 38.133 38.460 -0.091 0.000 0.982 31 Y HN 0.030 nan 8.280 nan 0.000 0.515 32 A N 0.107 123.028 122.820 0.168 0.000 2.206 32 A HA 0.259 4.575 4.320 -0.007 0.000 0.211 32 A C 1.773 179.388 177.584 0.052 0.000 1.158 32 A CA 0.708 52.822 52.037 0.128 0.000 0.761 32 A CB -1.476 17.766 19.000 0.403 0.000 0.801 32 A HN 1.021 nan 8.150 nan 0.000 0.473 33 G N -0.394 108.424 108.800 0.030 0.000 2.338 33 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.296 33 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.296 33 G C -0.097 174.831 174.900 0.046 0.000 1.040 33 G CA 0.579 45.689 45.100 0.017 0.000 1.004 33 G HN 0.474 nan 8.290 nan 0.000 0.509 34 L N -0.566 120.704 121.223 0.077 0.000 2.344 34 L HA 0.432 4.768 4.340 -0.007 0.000 0.272 34 L C 0.671 177.574 176.870 0.056 0.000 1.035 34 L CA -1.178 53.705 54.840 0.072 0.000 0.807 34 L CB 1.425 43.536 42.059 0.088 0.000 1.237 34 L HN 0.168 nan 8.230 nan 0.000 0.442 35 N N 2.004 120.735 118.700 0.050 0.000 3.188 35 N HA 0.463 5.199 4.740 -0.007 0.000 0.279 35 N C -0.982 174.564 175.510 0.060 0.000 1.213 35 N CA -0.070 53.007 53.050 0.045 0.000 1.138 35 N CB 0.215 38.722 38.487 0.034 0.000 1.417 35 N HN 0.705 nan 8.380 nan 0.000 0.526 36 A N 0.500 123.361 122.820 0.069 0.000 2.569 36 A HA 0.784 5.100 4.320 -0.007 0.000 0.290 36 A C -1.434 176.205 177.584 0.092 0.000 1.136 36 A CA -0.614 51.485 52.037 0.103 0.000 0.710 36 A CB 1.672 20.755 19.000 0.139 0.000 1.303 36 A HN 0.187 nan 8.150 nan 0.000 0.413 37 V N -0.114 119.876 119.914 0.126 0.000 2.925 37 V HA 0.637 4.753 4.120 -0.007 0.000 0.311 37 V C -2.023 174.171 176.094 0.166 0.000 1.104 37 V CA -0.393 61.974 62.300 0.111 0.000 0.954 37 V CB 2.248 34.114 31.823 0.072 0.000 1.022 37 V HN 0.933 nan 8.190 nan 0.000 0.427 38 Y N 5.587 125.885 120.300 -0.003 0.000 2.332 38 Y HA 0.730 5.276 4.550 -0.006 0.000 0.326 38 Y C -0.730 175.104 175.900 -0.109 0.000 0.978 38 Y CA -0.699 57.387 58.100 -0.023 0.000 1.205 38 Y CB 1.131 39.553 38.460 -0.063 0.000 1.131 38 Y HN 0.514 nan 8.280 nan 0.000 0.462 39 L N 3.863 125.033 121.223 -0.088 0.000 2.299 39 L HA 0.949 5.285 4.340 -0.007 0.000 0.268 39 L C -0.351 176.239 176.870 -0.466 0.000 1.012 39 L CA -1.657 53.018 54.840 -0.274 0.000 0.816 39 L CB 1.417 43.202 42.059 -0.457 0.000 1.355 39 L HN 0.585 nan 8.230 nan 0.000 0.457 40 A N 0.541 123.089 122.820 -0.454 0.000 2.273 40 A HA 0.708 5.024 4.320 -0.007 0.000 0.315 40 A C -1.251 176.094 177.584 -0.398 0.000 1.256 40 A CA -0.247 51.603 52.037 -0.313 0.000 0.851 40 A CB -0.114 18.829 19.000 -0.095 0.000 1.172 40 A HN 0.411 nan 8.150 nan 0.000 0.508 41 F N 1.405 121.397 119.950 0.070 0.000 2.313 41 F HA 0.294 4.817 4.527 -0.008 0.000 0.369 41 F C 0.877 176.701 175.800 0.041 0.000 1.109 41 F CA -0.528 57.511 58.000 0.065 0.000 1.132 41 F CB 1.343 40.438 39.000 0.158 0.000 1.291 41 F HN 0.700 nan 8.300 nan 0.000 0.496 42 E N 4.765 125.047 120.200 0.136 0.000 1.775 42 E HA 0.128 4.473 4.350 -0.007 0.000 0.266 42 E C 0.071 176.719 176.600 0.080 0.000 1.191 42 E CA -0.328 56.090 56.400 0.030 0.000 1.048 42 E CB 0.042 29.677 29.700 -0.108 0.000 1.081 42 E HN 0.369 nan 8.360 nan 0.000 0.434 43 I N 2.317 122.985 120.570 0.163 0.000 3.004 43 I HA 0.057 4.223 4.170 -0.007 0.000 0.287 43 I C 0.749 177.128 176.117 0.437 0.000 1.144 43 I CA -0.215 61.213 61.300 0.213 0.000 1.353 43 I CB 0.383 38.445 38.000 0.103 0.000 1.417 43 I HN 0.414 nan 8.210 nan 0.000 0.602 44 N N 4.793 123.748 118.700 0.426 0.000 2.473 44 N HA 0.269 5.005 4.740 -0.007 0.000 0.291 44 N C -1.863 173.925 175.510 0.464 0.000 1.083 44 N CA -1.373 51.997 53.050 0.533 0.000 0.951 44 N CB 1.352 40.037 38.487 0.331 0.000 1.164 44 N HN 0.228 nan 8.380 nan 0.000 0.480 45 P HA -0.245 nan 4.420 nan 0.000 0.211 45 P C 1.095 178.511 177.300 0.192 0.000 0.906 45 P CA 1.508 64.682 63.100 0.123 0.000 1.017 45 P CB 0.277 31.886 31.700 -0.152 0.000 0.717 46 E N -0.314 119.940 120.200 0.090 0.000 2.208 46 E HA -0.240 4.105 4.350 -0.007 0.000 0.202 46 E C 1.552 178.238 176.600 0.143 0.000 1.014 46 E CA 1.304 57.759 56.400 0.091 0.000 0.819 46 E CB -0.648 29.083 29.700 0.053 0.000 0.735 46 E HN 0.550 nan 8.360 nan 0.000 0.469 47 E N 0.529 120.837 120.200 0.180 0.000 2.505 47 E HA -0.085 4.261 4.350 -0.007 0.000 0.197 47 E C 1.693 178.421 176.600 0.214 0.000 1.111 47 E CA -0.304 56.198 56.400 0.171 0.000 0.887 47 E CB -0.090 29.701 29.700 0.151 0.000 0.913 47 E HN 0.066 nan 8.360 nan 0.000 0.517 48 L N 1.044 122.443 121.223 0.294 0.000 2.083 48 L HA -0.199 4.137 4.340 -0.007 0.000 0.209 48 L C 2.036 179.064 176.870 0.264 0.000 1.083 48 L CA 1.840 56.873 54.840 0.321 0.000 0.752 48 L CB -0.163 42.175 42.059 0.464 0.000 0.899 48 L HN -0.133 nan 8.230 nan 0.000 0.433 49 K N 0.057 120.579 120.400 0.203 0.000 2.009 49 K HA -0.173 4.143 4.320 -0.007 0.000 0.210 49 K C 2.112 178.828 176.600 0.194 0.000 1.049 49 K CA 1.834 58.230 56.287 0.183 0.000 0.929 49 K CB -0.152 32.419 32.500 0.119 0.000 0.714 49 K HN 0.328 nan 8.250 nan 0.000 0.440 50 K N -0.371 120.111 120.400 0.136 0.000 2.026 50 K HA -0.083 4.233 4.320 -0.007 0.000 0.208 50 K C 2.158 178.797 176.600 0.067 0.000 1.048 50 K CA 1.207 57.543 56.287 0.081 0.000 0.929 50 K CB -0.303 32.227 32.500 0.049 0.000 0.713 50 K HN 0.207 nan 8.250 nan 0.000 0.439 51 A N 1.536 124.422 122.820 0.110 0.000 1.849 51 A HA -0.237 4.079 4.320 -0.007 0.000 0.217 51 A C 2.047 179.781 177.584 0.250 0.000 1.202 51 A CA 1.701 53.799 52.037 0.101 0.000 0.629 51 A CB -1.044 18.085 19.000 0.215 0.000 0.834 51 A HN 0.382 nan 8.150 nan 0.000 0.447 52 F N 0.915 121.019 119.950 0.256 0.000 2.192 52 F HA -0.184 4.341 4.527 -0.004 0.000 0.301 52 F C 2.219 178.141 175.800 0.204 0.000 1.079 52 F CA 2.158 60.346 58.000 0.314 0.000 1.303 52 F CB -0.131 38.982 39.000 0.189 0.000 1.024 52 F HN 0.411 nan 8.300 nan 0.000 0.494 53 E N -0.382 119.909 120.200 0.152 0.000 2.106 53 E HA -0.116 4.230 4.350 -0.007 0.000 0.192 53 E C 2.541 179.048 176.600 -0.155 0.000 0.984 53 E CA 0.799 57.204 56.400 0.008 0.000 0.806 53 E CB -0.654 29.073 29.700 0.045 0.000 0.750 53 E HN 0.556 nan 8.360 nan 0.000 0.458 54 G N 1.171 109.838 108.800 -0.221 0.000 2.480 54 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.216 54 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.216 54 G C 1.177 175.776 174.900 -0.502 0.000 1.200 54 G CA 0.678 45.541 45.100 -0.396 0.000 0.782 54 G HN 0.162 nan 8.290 nan 0.000 0.554 55 F N 1.463 121.129 119.950 -0.472 0.000 2.271 55 F HA -0.097 4.425 4.527 -0.009 0.000 0.302 55 F C 2.644 177.958 175.800 -0.809 0.000 1.063 55 F CA 1.473 59.078 58.000 -0.657 0.000 1.362 55 F CB 0.022 38.612 39.000 -0.685 0.000 1.060 55 F HN 0.135 nan 8.300 nan 0.000 0.521 56 K N -0.433 119.672 120.400 -0.490 0.000 2.128 56 K HA 0.142 4.458 4.320 -0.007 0.000 0.202 56 K C 2.382 178.794 176.600 -0.313 0.000 1.050 56 K CA 0.927 56.951 56.287 -0.439 0.000 0.966 56 K CB -0.405 31.924 32.500 -0.285 0.000 0.759 56 K HN 0.215 nan 8.250 nan 0.000 0.454 57 A N 1.285 123.943 122.820 -0.270 0.000 1.930 57 A HA -0.080 4.236 4.320 -0.007 0.000 0.217 57 A C 1.780 179.226 177.584 -0.229 0.000 1.175 57 A CA 1.163 53.073 52.037 -0.212 0.000 0.627 57 A CB -0.275 18.614 19.000 -0.184 0.000 0.815 57 A HN 0.094 nan 8.150 nan 0.000 0.443 58 L N -0.527 120.520 121.223 -0.294 0.000 2.627 58 L HA 0.126 4.462 4.340 -0.007 0.000 0.233 58 L C 0.702 177.410 176.870 -0.270 0.000 1.144 58 L CA 0.658 55.331 54.840 -0.278 0.000 0.892 58 L CB -0.652 41.203 42.059 -0.341 0.000 1.039 58 L HN 0.345 nan 8.230 nan 0.000 0.442 59 K N -1.095 119.128 120.400 -0.296 0.000 3.069 59 K HA -0.173 4.143 4.320 -0.007 0.000 0.267 59 K C 0.027 176.420 176.600 -0.346 0.000 1.082 59 K CA 0.082 56.197 56.287 -0.287 0.000 0.782 59 K CB -1.873 30.514 32.500 -0.188 0.000 1.230 59 K HN 0.100 nan 8.250 nan 0.000 0.488 60 V N 1.938 121.581 119.914 -0.453 0.000 2.509 60 V HA -0.117 3.999 4.120 -0.007 0.000 0.297 60 V C 1.762 177.553 176.094 -0.505 0.000 1.014 60 V CA 0.624 62.658 62.300 -0.444 0.000 1.127 60 V CB 0.985 32.612 31.823 -0.327 0.000 0.925 60 V HN 0.209 nan 8.190 nan 0.000 0.480 61 K N 3.291 123.368 120.400 -0.538 0.000 2.211 61 K HA 0.077 4.393 4.320 -0.007 0.000 0.203 61 K C 0.812 177.104 176.600 -0.513 0.000 1.050 61 K CA 1.060 57.014 56.287 -0.555 0.000 0.945 61 K CB 0.089 32.092 32.500 -0.828 0.000 0.732 61 K HN 0.925 nan 8.250 nan 0.000 0.451 62 G N -0.117 108.222 108.800 -0.769 0.000 2.466 62 G HA2 0.534 4.490 3.960 -0.007 0.000 0.291 62 G HA3 0.534 4.490 3.960 -0.007 0.000 0.291 62 G C -1.807 172.876 174.900 -0.362 0.000 1.460 62 G CA -0.620 44.163 45.100 -0.530 0.000 0.791 62 G HN 0.057 nan 8.290 nan 0.000 0.505 63 I N -0.535 120.153 120.570 0.196 0.000 2.908 63 I HA 0.455 4.621 4.170 -0.007 0.000 0.300 63 I C -1.546 174.949 176.117 0.630 0.000 1.385 63 I CA -1.029 60.412 61.300 0.235 0.000 1.004 63 I CB 2.288 40.262 38.000 -0.044 0.000 1.309 63 I HN 0.618 nan 8.210 nan 0.000 0.449 64 N N 3.780 122.780 118.700 0.499 0.000 2.443 64 N HA 0.607 5.343 4.740 -0.007 0.000 0.295 64 N C -1.488 174.186 175.510 0.274 0.000 1.076 64 N CA -0.642 52.676 53.050 0.447 0.000 0.919 64 N CB 2.248 41.046 38.487 0.518 0.000 1.176 64 N HN 0.189 nan 8.380 nan 0.000 0.487 65 V N 1.514 121.569 119.914 0.236 0.000 2.357 65 V HA 0.358 4.474 4.120 -0.007 0.000 0.284 65 V C 0.301 176.532 176.094 0.229 0.000 1.018 65 V CA -0.496 61.923 62.300 0.199 0.000 0.841 65 V CB 1.240 33.174 31.823 0.185 0.000 0.991 65 V HN 0.627 nan 8.190 nan 0.000 0.437 66 T N 3.216 117.920 114.554 0.251 0.000 2.938 66 T HA 0.567 4.913 4.350 -0.007 0.000 0.285 66 T C -0.056 174.847 174.700 0.338 0.000 1.028 66 T CA -0.361 61.900 62.100 0.267 0.000 1.005 66 T CB 1.905 70.925 68.868 0.254 0.000 1.157 66 T HN 0.362 nan 8.240 nan 0.000 0.550 67 V N 4.581 124.661 119.914 0.278 0.000 2.814 67 V HA 0.163 4.279 4.120 -0.007 0.000 0.307 67 V C -1.568 174.744 176.094 0.364 0.000 1.089 67 V CA -0.351 62.101 62.300 0.253 0.000 1.212 67 V CB 0.851 32.775 31.823 0.168 0.000 0.912 67 V HN 0.720 nan 8.190 nan 0.000 0.497 68 P HA 0.344 nan 4.420 nan 0.000 0.209 68 P C -0.587 176.516 177.300 -0.329 0.000 1.872 68 P CA -0.049 62.997 63.100 -0.090 0.000 1.020 68 P CB -0.023 31.538 31.700 -0.231 0.000 1.813 69 F N -0.598 119.411 119.950 0.097 0.000 2.825 69 F HA 0.349 4.872 4.527 -0.005 0.000 0.322 69 F C 1.725 177.567 175.800 0.070 0.000 1.127 69 F CA -0.279 57.770 58.000 0.081 0.000 1.164 69 F CB 0.261 39.325 39.000 0.106 0.000 1.101 69 F HN -0.136 nan 8.300 nan 0.000 0.529 70 K N 1.029 121.568 120.400 0.233 0.000 2.442 70 K HA -0.148 4.168 4.320 -0.007 0.000 0.198 70 K C 1.812 178.478 176.600 0.110 0.000 1.044 70 K CA 1.509 57.896 56.287 0.168 0.000 0.948 70 K CB 0.074 32.660 32.500 0.145 0.000 0.762 70 K HN 0.349 nan 8.250 nan 0.000 0.472 71 E N 0.537 120.789 120.200 0.086 0.000 2.279 71 E HA -0.061 4.285 4.350 -0.007 0.000 0.199 71 E C 1.432 178.049 176.600 0.028 0.000 0.893 71 E CA 0.541 56.966 56.400 0.042 0.000 0.978 71 E CB -0.439 29.272 29.700 0.019 0.000 0.964 71 E HN 0.155 nan 8.360 nan 0.000 0.486 72 E N 1.414 121.638 120.200 0.039 0.000 2.208 72 E HA -0.182 4.164 4.350 -0.007 0.000 0.202 72 E C 2.235 178.829 176.600 -0.010 0.000 1.014 72 E CA 2.023 58.439 56.400 0.027 0.000 0.819 72 E CB -0.609 29.135 29.700 0.072 0.000 0.735 72 E HN 0.560 nan 8.360 nan 0.000 0.469 73 I N -1.540 119.034 120.570 0.006 0.000 2.756 73 I HA -0.161 4.004 4.170 -0.007 0.000 0.262 73 I C 2.091 178.125 176.117 -0.137 0.000 1.225 73 I CA 0.839 62.073 61.300 -0.109 0.000 1.472 73 I CB -0.388 37.599 38.000 -0.020 0.000 1.094 73 I HN 0.016 nan 8.210 nan 0.000 0.454 74 I N 1.972 122.501 120.570 -0.068 0.000 2.179 74 I HA -0.137 4.029 4.170 -0.007 0.000 0.242 74 I C -0.156 175.912 176.117 -0.082 0.000 1.088 74 I CA 1.547 62.809 61.300 -0.064 0.000 1.357 74 I CB -1.674 36.301 38.000 -0.043 0.000 1.051 74 I HN 0.223 nan 8.210 nan 0.000 0.409 75 P HA -0.073 nan 4.420 nan 0.000 0.230 75 P C 1.388 178.628 177.300 -0.100 0.000 1.158 75 P CA 1.124 64.178 63.100 -0.076 0.000 0.769 75 P CB 0.049 31.713 31.700 -0.061 0.000 0.807 76 L N -1.878 119.234 121.223 -0.185 0.000 2.611 76 L HA 0.159 4.495 4.340 -0.007 0.000 0.229 76 L C 0.542 177.297 176.870 -0.192 0.000 1.137 76 L CA 0.002 54.667 54.840 -0.293 0.000 0.901 76 L CB -0.152 41.471 42.059 -0.727 0.000 1.098 76 L HN -0.052 nan 8.230 nan 0.000 0.456 77 L N -0.850 120.324 121.223 -0.082 0.000 2.334 77 L HA 0.302 4.638 4.340 -0.007 0.000 0.273 77 L C 0.538 177.438 176.870 0.050 0.000 1.013 77 L CA -0.599 54.255 54.840 0.025 0.000 0.816 77 L CB 1.790 43.859 42.059 0.017 0.000 1.278 77 L HN -0.098 nan 8.230 nan 0.000 0.431 78 D N 0.631 121.089 120.400 0.096 0.000 2.355 78 D HA 0.026 4.662 4.640 -0.007 0.000 0.218 78 D C -0.775 175.656 176.300 0.217 0.000 1.004 78 D CA 1.170 55.240 54.000 0.117 0.000 0.880 78 D CB 0.349 41.213 40.800 0.106 0.000 0.911 78 D HN 0.239 nan 8.370 nan 0.000 0.528 79 Y N -1.186 119.097 120.300 -0.029 0.000 2.558 79 Y HA 0.291 4.838 4.550 -0.005 0.000 0.333 79 Y C -0.988 174.875 175.900 -0.062 0.000 1.125 79 Y CA -0.916 57.178 58.100 -0.010 0.000 1.039 79 Y CB 2.111 40.636 38.460 0.108 0.000 1.331 79 Y HN -0.437 nan 8.280 nan 0.000 0.456 80 V N 2.889 122.791 119.914 -0.020 0.000 2.707 80 V HA 0.157 4.273 4.120 -0.007 0.000 0.271 80 V C -0.252 175.768 176.094 -0.123 0.000 1.013 80 V CA -1.154 61.093 62.300 -0.088 0.000 0.908 80 V CB 1.360 33.130 31.823 -0.088 0.000 1.051 80 V HN 0.790 nan 8.190 nan 0.000 0.476 81 E N 2.851 122.949 120.200 -0.170 0.000 2.521 81 E HA -0.127 4.219 4.350 -0.007 0.000 0.270 81 E C 0.606 177.151 176.600 -0.092 0.000 1.082 81 E CA 0.326 56.657 56.400 -0.115 0.000 0.997 81 E CB 0.634 30.254 29.700 -0.132 0.000 0.990 81 E HN 0.673 nan 8.360 nan 0.000 0.458 82 D N 1.314 121.678 120.400 -0.060 0.000 2.137 82 D HA -0.220 4.415 4.640 -0.007 0.000 0.189 82 D C 1.900 178.134 176.300 -0.110 0.000 0.998 82 D CA 2.707 56.667 54.000 -0.066 0.000 0.839 82 D CB -0.732 40.051 40.800 -0.029 0.000 0.962 82 D HN 0.734 nan 8.370 nan 0.000 0.446 83 T N -0.230 114.240 114.554 -0.140 0.000 2.699 83 T HA -0.142 4.204 4.350 -0.007 0.000 0.268 83 T C 2.113 176.592 174.700 -0.368 0.000 1.036 83 T CA 2.077 63.963 62.100 -0.356 0.000 1.147 83 T CB -0.536 68.040 68.868 -0.486 0.000 0.862 83 T HN 0.163 nan 8.240 nan 0.000 0.446 84 A N 2.586 125.288 122.820 -0.197 0.000 1.892 84 A HA -0.163 4.152 4.320 -0.007 0.000 0.218 84 A C 2.386 179.889 177.584 -0.135 0.000 1.188 84 A CA 2.046 53.998 52.037 -0.141 0.000 0.631 84 A CB -0.694 18.253 19.000 -0.088 0.000 0.822 84 A HN 0.671 nan 8.150 nan 0.000 0.447 85 K N -0.452 119.873 120.400 -0.124 0.000 1.969 85 K HA -0.196 4.120 4.320 -0.007 0.000 0.216 85 K C 2.045 178.583 176.600 -0.103 0.000 1.048 85 K CA 1.645 57.870 56.287 -0.103 0.000 0.948 85 K CB -0.391 32.050 32.500 -0.098 0.000 0.726 85 K HN 0.587 nan 8.250 nan 0.000 0.442 86 E N 0.744 120.878 120.200 -0.110 0.000 2.095 86 E HA -0.265 4.081 4.350 -0.007 0.000 0.212 86 E C 2.091 178.682 176.600 -0.014 0.000 1.044 86 E CA 1.934 58.298 56.400 -0.059 0.000 0.857 86 E CB -0.324 29.384 29.700 0.013 0.000 0.764 86 E HN 0.284 nan 8.360 nan 0.000 0.462 87 I N -0.638 119.869 120.570 -0.105 0.000 2.226 87 I HA -0.162 4.004 4.170 -0.007 0.000 0.245 87 I C 1.623 177.809 176.117 0.115 0.000 1.100 87 I CA 1.040 62.370 61.300 0.049 0.000 1.374 87 I CB -0.324 37.527 38.000 -0.249 0.000 1.057 87 I HN 0.383 nan 8.210 nan 0.000 0.413 88 G N 1.101 109.900 108.800 -0.002 0.000 2.165 88 G HA2 0.023 3.978 3.960 -0.007 0.000 0.226 88 G HA3 0.023 3.978 3.960 -0.007 0.000 0.226 88 G C -0.005 174.907 174.900 0.020 0.000 1.035 88 G CA -0.046 45.055 45.100 0.002 0.000 0.744 88 G HN 0.883 nan 8.290 nan 0.000 0.501 89 A N -1.569 121.259 122.820 0.013 0.000 2.582 89 A HA 0.812 5.128 4.320 -0.007 0.000 0.297 89 A C -0.739 176.873 177.584 0.048 0.000 1.059 89 A CA 0.039 52.100 52.037 0.040 0.000 0.705 89 A CB 1.642 20.680 19.000 0.063 0.000 1.279 89 A HN 1.514 nan 8.150 nan 0.000 0.404 90 V N 2.816 122.774 119.914 0.073 0.000 2.628 90 V HA 0.543 4.658 4.120 -0.007 0.000 0.306 90 V C 0.389 176.567 176.094 0.141 0.000 1.045 90 V CA -0.193 62.166 62.300 0.099 0.000 0.905 90 V CB 1.908 33.780 31.823 0.082 0.000 0.997 90 V HN 1.068 nan 8.190 nan 0.000 0.436 91 N N 0.631 119.429 118.700 0.164 0.000 2.143 91 N HA 0.074 4.810 4.740 -0.007 0.000 0.222 91 N C -0.137 175.486 175.510 0.188 0.000 1.264 91 N CA -0.170 52.988 53.050 0.181 0.000 0.897 91 N CB 1.569 40.164 38.487 0.180 0.000 1.092 91 N HN 0.558 nan 8.380 nan 0.000 0.516 92 T N 1.078 115.742 114.554 0.184 0.000 2.937 92 T HA 0.492 4.838 4.350 -0.007 0.000 0.297 92 T C -0.991 173.878 174.700 0.282 0.000 0.991 92 T CA -0.413 61.773 62.100 0.144 0.000 0.990 92 T CB 2.406 71.222 68.868 -0.086 0.000 0.991 92 T HN -0.092 nan 8.240 nan 0.000 0.440 93 V N 3.207 123.326 119.914 0.342 0.000 2.680 93 V HA 0.647 4.763 4.120 -0.007 0.000 0.309 93 V C -0.088 176.224 176.094 0.363 0.000 1.052 93 V CA -0.977 61.497 62.300 0.289 0.000 0.908 93 V CB 2.256 34.115 31.823 0.060 0.000 1.001 93 V HN 0.746 nan 8.190 nan 0.000 0.431 94 K N 2.195 122.752 120.400 0.262 0.000 2.295 94 K HA 0.760 5.076 4.320 -0.007 0.000 0.239 94 K C -1.948 174.558 176.600 -0.157 0.000 0.991 94 K CA -0.600 55.868 56.287 0.303 0.000 0.845 94 K CB 1.779 34.581 32.500 0.503 0.000 1.197 94 K HN 0.461 nan 8.250 nan 0.000 0.441 95 F N 1.491 121.545 119.950 0.174 0.000 2.539 95 F HA 0.397 4.920 4.527 -0.006 0.000 0.328 95 F C -0.507 175.305 175.800 0.021 0.000 1.148 95 F CA -0.491 57.522 58.000 0.020 0.000 0.940 95 F CB 2.093 41.043 39.000 -0.084 0.000 1.194 95 F HN 0.409 nan 8.300 nan 0.000 0.438 96 E N 1.941 122.204 120.200 0.106 0.000 2.321 96 E HA 0.257 4.603 4.350 -0.007 0.000 0.278 96 E C -0.913 175.684 176.600 -0.006 0.000 0.902 96 E CA -0.997 55.454 56.400 0.085 0.000 0.758 96 E CB 1.957 31.788 29.700 0.219 0.000 1.213 96 E HN 0.702 nan 8.360 nan 0.000 0.426 97 N N 1.579 120.291 118.700 0.019 0.000 2.714 97 N HA -0.320 4.416 4.740 -0.007 0.000 0.252 97 N C 0.778 176.280 175.510 -0.013 0.000 1.014 97 N CA 0.235 53.286 53.050 0.002 0.000 0.735 97 N CB -0.861 37.628 38.487 0.003 0.000 0.924 97 N HN 0.999 nan 8.380 nan 0.000 0.540 98 G N -1.007 107.793 108.800 -0.000 0.000 2.480 98 G HA2 -0.421 3.535 3.960 -0.007 0.000 0.246 98 G HA3 -0.421 3.535 3.960 -0.007 0.000 0.246 98 G C 0.389 175.301 174.900 0.021 0.000 1.073 98 G CA 1.139 46.242 45.100 0.006 0.000 0.643 98 G HN 0.369 nan 8.290 nan 0.000 0.525 99 K N 0.996 121.370 120.400 -0.044 0.000 2.138 99 K HA 0.716 5.032 4.320 -0.007 0.000 0.251 99 K C 0.288 176.795 176.600 -0.154 0.000 1.015 99 K CA 0.330 56.554 56.287 -0.105 0.000 0.917 99 K CB 1.010 33.373 32.500 -0.229 0.000 1.021 99 K HN 0.982 nan 8.250 nan 0.000 0.485 100 A N 2.078 124.811 122.820 -0.146 0.000 2.319 100 A HA 0.532 4.848 4.320 -0.007 0.000 0.310 100 A C -1.181 176.293 177.584 -0.183 0.000 1.152 100 A CA -0.693 51.230 52.037 -0.191 0.000 0.783 100 A CB 0.289 19.318 19.000 0.048 0.000 1.184 100 A HN 0.494 nan 8.150 nan 0.000 0.474 101 Y N 0.981 121.264 120.300 -0.028 0.000 2.340 101 Y HA 0.585 5.130 4.550 -0.008 0.000 0.327 101 Y C 1.226 177.105 175.900 -0.035 0.000 1.321 101 Y CA 0.043 58.152 58.100 0.015 0.000 1.433 101 Y CB 1.200 39.766 38.460 0.177 0.000 1.373 101 Y HN 0.764 nan 8.280 nan 0.000 0.538 102 G N -0.133 108.573 108.800 -0.156 0.000 2.638 102 G HA2 0.622 4.578 3.960 -0.007 0.000 0.302 102 G HA3 0.622 4.578 3.960 -0.007 0.000 0.302 102 G C -2.265 172.225 174.900 -0.683 0.000 1.365 102 G CA -0.526 44.451 45.100 -0.205 0.000 0.987 102 G HN 0.422 nan 8.290 nan 0.000 0.495 103 Y N -0.091 120.252 120.300 0.072 0.000 2.656 103 Y HA 0.561 5.106 4.550 -0.008 0.000 0.334 103 Y C -0.394 175.547 175.900 0.067 0.000 1.179 103 Y CA -1.368 56.765 58.100 0.056 0.000 1.050 103 Y CB 2.540 41.005 38.460 0.009 0.000 1.308 103 Y HN 0.500 nan 8.280 nan 0.000 0.456 104 N N 0.309 119.173 118.700 0.274 0.000 2.519 104 N HA 0.186 4.922 4.740 -0.007 0.000 0.286 104 N C -0.481 175.229 175.510 0.333 0.000 1.079 104 N CA -0.070 53.135 53.050 0.258 0.000 0.878 104 N CB 1.748 40.356 38.487 0.201 0.000 1.375 104 N HN 0.881 nan 8.380 nan 0.000 0.514 105 T N -0.872 113.799 114.554 0.195 0.000 3.054 105 T HA 0.148 4.494 4.350 -0.007 0.000 0.255 105 T C 0.809 175.545 174.700 0.059 0.000 1.035 105 T CA 0.072 62.213 62.100 0.069 0.000 0.941 105 T CB 0.397 69.273 68.868 0.013 0.000 1.026 105 T HN 0.204 nan 8.240 nan 0.000 0.533 106 D N 1.726 122.232 120.400 0.178 0.000 2.117 106 D HA -0.079 4.556 4.640 -0.007 0.000 0.197 106 D C 1.946 178.385 176.300 0.231 0.000 0.987 106 D CA 1.380 55.499 54.000 0.199 0.000 0.829 106 D CB -0.216 40.708 40.800 0.207 0.000 0.961 106 D HN 0.687 nan 8.370 nan 0.000 0.460 107 W N 1.571 122.944 121.300 0.121 0.000 2.402 107 W HA -0.051 4.605 4.660 -0.008 0.000 0.286 107 W C 1.734 178.392 176.519 0.231 0.000 1.221 107 W CA 0.322 57.770 57.345 0.173 0.000 1.257 107 W CB -1.164 28.383 29.460 0.145 0.000 1.120 107 W HN -0.057 nan 8.180 nan 0.000 0.551 108 I N 1.767 121.804 120.570 -0.887 0.000 2.286 108 I HA -0.096 4.070 4.170 -0.007 0.000 0.245 108 I C 2.927 178.869 176.117 -0.292 0.000 1.104 108 I CA 1.692 62.480 61.300 -0.854 0.000 1.397 108 I CB -1.204 36.297 38.000 -0.832 0.000 1.072 108 I HN 0.027 nan 8.210 nan 0.000 0.417 109 G N 1.001 109.762 108.800 -0.066 0.000 2.421 109 G HA2 -0.314 3.641 3.960 -0.007 0.000 0.216 109 G HA3 -0.314 3.641 3.960 -0.007 0.000 0.216 109 G C 1.623 176.622 174.900 0.164 0.000 1.171 109 G CA 0.592 45.775 45.100 0.138 0.000 0.775 109 G HN 0.372 nan 8.290 nan 0.000 0.543 110 F N 0.943 120.926 119.950 0.054 0.000 2.134 110 F HA 0.014 4.536 4.527 -0.007 0.000 0.299 110 F C 2.217 178.040 175.800 0.039 0.000 1.097 110 F CA 1.366 59.412 58.000 0.076 0.000 1.264 110 F CB -0.269 38.795 39.000 0.107 0.000 1.001 110 F HN 0.108 nan 8.300 nan 0.000 0.479 111 L N 1.086 122.349 121.223 0.066 0.000 2.056 111 L HA -0.146 4.190 4.340 -0.007 0.000 0.207 111 L C 2.256 178.997 176.870 -0.214 0.000 1.078 111 L CA 1.872 56.670 54.840 -0.069 0.000 0.749 111 L CB -0.840 41.252 42.059 0.055 0.000 0.901 111 L HN 0.066 nan 8.230 nan 0.000 0.433 112 K N -1.227 119.018 120.400 -0.257 0.000 2.147 112 K HA -0.137 4.179 4.320 -0.007 0.000 0.205 112 K C 2.329 178.794 176.600 -0.225 0.000 1.049 112 K CA 1.358 57.412 56.287 -0.388 0.000 0.936 112 K CB -0.305 31.701 32.500 -0.823 0.000 0.722 112 K HN 0.383 nan 8.250 nan 0.000 0.446 113 S N 1.365 117.008 115.700 -0.095 0.000 2.355 113 S HA -0.067 4.399 4.470 -0.007 0.000 0.222 113 S C 1.933 176.437 174.600 -0.161 0.000 1.031 113 S CA 0.646 58.826 58.200 -0.032 0.000 0.993 113 S CB -0.197 62.999 63.200 -0.005 0.000 0.859 113 S HN 0.282 nan 8.310 nan 0.000 0.453 114 L N 1.005 122.035 121.223 -0.321 0.000 2.042 114 L HA -0.071 4.264 4.340 -0.007 0.000 0.210 114 L C 1.942 178.706 176.870 -0.178 0.000 1.076 114 L CA 1.581 56.232 54.840 -0.315 0.000 0.749 114 L CB -0.304 41.456 42.059 -0.499 0.000 0.893 114 L HN 0.294 nan 8.230 nan 0.000 0.432 115 K N -0.694 119.606 120.400 -0.165 0.000 2.611 115 K HA -0.055 4.260 4.320 -0.007 0.000 0.193 115 K C 1.652 178.190 176.600 -0.103 0.000 1.026 115 K CA 0.787 57.002 56.287 -0.119 0.000 1.063 115 K CB -0.017 32.409 32.500 -0.124 0.000 0.839 115 K HN 0.390 nan 8.250 nan 0.000 0.505 116 S N -0.720 114.922 115.700 -0.098 0.000 2.535 116 S HA 0.138 4.603 4.470 -0.007 0.000 0.214 116 S C 1.424 175.989 174.600 -0.059 0.000 0.980 116 S CA -0.127 58.028 58.200 -0.074 0.000 0.907 116 S CB 0.218 63.381 63.200 -0.062 0.000 0.790 116 S HN 0.219 nan 8.310 nan 0.000 0.510 117 L N -0.183 121.004 121.223 -0.060 0.000 2.694 117 L HA 0.560 4.896 4.340 -0.007 0.000 0.228 117 L C -0.126 176.722 176.870 -0.036 0.000 1.048 117 L CA 0.321 55.136 54.840 -0.043 0.000 0.887 117 L CB 0.455 42.490 42.059 -0.040 0.000 1.265 117 L HN 0.226 nan 8.230 nan 0.000 0.492 118 I N 0.356 120.899 120.570 -0.045 0.000 2.623 118 I HA 0.203 4.368 4.170 -0.007 0.000 0.275 118 I C -1.842 174.251 176.117 -0.039 0.000 1.108 118 I CA -1.440 59.840 61.300 -0.033 0.000 1.120 118 I CB 1.559 39.546 38.000 -0.022 0.000 1.249 118 I HN -0.196 nan 8.210 nan 0.000 0.500 119 P HA -0.187 nan 4.420 nan 0.000 0.220 119 P C 0.201 177.481 177.300 -0.033 0.000 1.155 119 P CA 1.614 64.689 63.100 -0.041 0.000 0.880 119 P CB 0.243 31.923 31.700 -0.034 0.000 0.790 120 E N -1.712 118.475 120.200 -0.022 0.000 2.248 120 E HA 0.274 4.620 4.350 -0.007 0.000 0.267 120 E C -0.618 175.979 176.600 -0.005 0.000 0.877 120 E CA -0.523 55.869 56.400 -0.013 0.000 0.759 120 E CB 2.342 32.035 29.700 -0.011 0.000 1.182 120 E HN -0.296 nan 8.360 nan 0.000 0.418 121 V N 3.276 123.193 119.914 0.004 0.000 3.253 121 V HA 0.114 4.230 4.120 -0.007 0.000 0.320 121 V C 0.497 176.599 176.094 0.014 0.000 1.442 121 V CA -0.084 62.225 62.300 0.015 0.000 1.097 121 V CB 0.035 31.877 31.823 0.032 0.000 1.008 121 V HN 0.442 nan 8.190 nan 0.000 0.463 122 K N 0.955 121.358 120.400 0.005 0.000 2.485 122 K HA -0.008 4.308 4.320 -0.007 0.000 0.277 122 K C 0.955 177.554 176.600 -0.003 0.000 0.990 122 K CA 1.012 57.298 56.287 -0.001 0.000 0.994 122 K CB 0.212 32.710 32.500 -0.004 0.000 0.906 122 K HN 0.466 nan 8.250 nan 0.000 0.488 123 E N 0.082 120.276 120.200 -0.009 0.000 3.812 123 E HA -0.278 4.067 4.350 -0.007 0.000 0.321 123 E C -0.427 176.171 176.600 -0.003 0.000 0.674 123 E CA 1.364 57.757 56.400 -0.012 0.000 1.113 123 E CB -0.372 29.322 29.700 -0.010 0.000 1.602 123 E HN 0.570 nan 8.360 nan 0.000 0.440 124 K N 1.083 121.487 120.400 0.007 0.000 2.397 124 K HA 0.143 4.459 4.320 -0.007 0.000 0.265 124 K C -0.042 176.575 176.600 0.028 0.000 0.982 124 K CA 0.404 56.704 56.287 0.022 0.000 0.931 124 K CB 0.804 33.322 32.500 0.030 0.000 0.943 124 K HN -0.024 nan 8.250 nan 0.000 0.501 125 S N 1.846 117.582 115.700 0.059 0.000 2.442 125 S HA 0.509 4.974 4.470 -0.007 0.000 0.297 125 S C -0.128 174.555 174.600 0.138 0.000 1.131 125 S CA -0.767 57.489 58.200 0.094 0.000 1.092 125 S CB 0.626 63.930 63.200 0.174 0.000 0.998 125 S HN 0.304 nan 8.310 nan 0.000 0.478 126 I N 2.668 123.319 120.570 0.136 0.000 2.545 126 I HA 0.415 4.581 4.170 -0.007 0.000 0.292 126 I C -0.939 175.302 176.117 0.207 0.000 1.040 126 I CA -0.620 60.774 61.300 0.156 0.000 1.068 126 I CB 1.893 39.966 38.000 0.121 0.000 1.251 126 I HN 0.507 nan 8.210 nan 0.000 0.424 127 L N 7.765 129.100 121.223 0.186 0.000 2.276 127 L HA 0.631 4.967 4.340 -0.007 0.000 0.286 127 L C -0.842 176.115 176.870 0.144 0.000 1.024 127 L CA -0.217 54.730 54.840 0.178 0.000 0.826 127 L CB 0.993 43.091 42.059 0.066 0.000 1.211 127 L HN 0.351 nan 8.230 nan 0.000 0.422 128 V N 6.226 126.239 119.914 0.164 0.000 2.607 128 V HA 0.364 4.479 4.120 -0.007 0.000 0.289 128 V C 0.238 176.465 176.094 0.221 0.000 1.053 128 V CA -0.477 61.911 62.300 0.147 0.000 0.996 128 V CB 1.550 33.425 31.823 0.087 0.000 0.995 128 V HN 0.618 nan 8.190 nan 0.000 0.476 129 L N 4.241 125.603 121.223 0.231 0.000 2.305 129 L HA 0.812 5.148 4.340 -0.007 0.000 0.284 129 L C 0.476 177.526 176.870 0.301 0.000 1.013 129 L CA -0.047 55.018 54.840 0.374 0.000 0.819 129 L CB 1.329 43.580 42.059 0.319 0.000 1.227 129 L HN 0.974 nan 8.230 nan 0.000 0.417 130 G N 2.662 111.643 108.800 0.302 0.000 2.675 130 G HA2 0.105 4.060 3.960 -0.007 0.000 0.686 130 G HA3 0.105 4.060 3.960 -0.007 0.000 0.686 130 G C -0.373 174.555 174.900 0.047 0.000 1.215 130 G CA -0.272 44.899 45.100 0.118 0.000 0.777 130 G HN 0.925 nan 8.290 nan 0.000 0.638 131 A N 0.923 123.740 122.820 -0.004 0.000 2.749 131 A HA 0.799 5.115 4.320 -0.007 0.000 0.299 131 A C 1.228 178.817 177.584 0.008 0.000 1.105 131 A CA 1.147 53.183 52.037 -0.002 0.000 0.987 131 A CB -0.156 18.827 19.000 -0.027 0.000 1.180 131 A HN 2.233 nan 8.150 nan 0.000 0.528 132 G N -1.056 107.756 108.800 0.019 0.000 2.535 132 G HA2 0.408 4.364 3.960 -0.007 0.000 0.282 132 G HA3 0.408 4.364 3.960 -0.007 0.000 0.282 132 G C 1.100 176.022 174.900 0.036 0.000 1.350 132 G CA 0.127 45.243 45.100 0.026 0.000 1.039 132 G HN 0.549 nan 8.290 nan 0.000 0.509 133 G N -0.778 108.051 108.800 0.047 0.000 2.443 133 G HA2 0.126 4.082 3.960 -0.007 0.000 0.219 133 G HA3 0.126 4.082 3.960 -0.007 0.000 0.219 133 G C 1.638 176.573 174.900 0.059 0.000 1.131 133 G CA 1.461 46.597 45.100 0.060 0.000 0.775 133 G HN 0.905 nan 8.290 nan 0.000 0.547 134 A N 0.202 123.057 122.820 0.059 0.000 2.238 134 A HA 0.351 4.667 4.320 -0.007 0.000 0.208 134 A C 2.380 179.962 177.584 -0.004 0.000 1.177 134 A CA 1.468 53.536 52.037 0.052 0.000 0.804 134 A CB -0.048 18.998 19.000 0.078 0.000 0.823 134 A HN 0.251 nan 8.150 nan 0.000 0.482 135 S N -0.470 115.223 115.700 -0.012 0.000 2.456 135 S HA 0.003 4.469 4.470 -0.007 0.000 0.224 135 S C 1.958 176.482 174.600 -0.128 0.000 1.035 135 S CA 0.351 58.513 58.200 -0.062 0.000 0.940 135 S CB -0.114 63.076 63.200 -0.017 0.000 0.799 135 S HN 0.644 nan 8.310 nan 0.000 0.508 136 R N 1.902 122.363 120.500 -0.065 0.000 2.083 136 R HA -0.061 4.275 4.340 -0.007 0.000 0.237 136 R C 2.555 178.752 176.300 -0.173 0.000 1.137 136 R CA 1.501 57.545 56.100 -0.093 0.000 0.951 136 R CB -0.589 29.772 30.300 0.102 0.000 0.851 136 R HN 0.386 nan 8.270 nan 0.000 0.434 137 A N 0.753 123.533 122.820 -0.066 0.000 1.877 137 A HA -0.130 4.186 4.320 -0.007 0.000 0.216 137 A C 2.416 179.940 177.584 -0.101 0.000 1.186 137 A CA 1.601 53.641 52.037 0.004 0.000 0.620 137 A CB -0.613 18.447 19.000 0.100 0.000 0.822 137 A HN 0.129 nan 8.150 nan 0.000 0.443 138 V N 0.075 119.775 119.914 -0.358 0.000 2.295 138 V HA -0.277 3.839 4.120 -0.007 0.000 0.246 138 V C 2.428 178.238 176.094 -0.473 0.000 1.049 138 V CA 2.092 63.903 62.300 -0.815 0.000 1.024 138 V CB -0.742 30.594 31.823 -0.811 0.000 0.648 138 V HN 0.565 nan 8.190 nan 0.000 0.447 139 I N -0.953 119.388 120.570 -0.382 0.000 2.142 139 I HA -0.308 3.858 4.170 -0.007 0.000 0.240 139 I C 2.463 178.344 176.117 -0.395 0.000 1.078 139 I CA 2.258 63.317 61.300 -0.401 0.000 1.343 139 I CB -0.532 37.105 38.000 -0.605 0.000 1.046 139 I HN 0.366 nan 8.210 nan 0.000 0.405 140 Y N 1.721 121.663 120.300 -0.596 0.000 2.139 140 Y HA -0.378 4.168 4.550 -0.006 0.000 0.282 140 Y C 2.380 178.204 175.900 -0.126 0.000 1.179 140 Y CA 1.537 59.425 58.100 -0.353 0.000 1.161 140 Y CB -0.462 37.829 38.460 -0.281 0.000 0.970 140 Y HN 0.169 nan 8.280 nan 0.000 0.511 141 A N 0.511 123.416 122.820 0.142 0.000 1.835 141 A HA -0.174 4.142 4.320 -0.007 0.000 0.215 141 A C 2.334 179.988 177.584 0.116 0.000 1.199 141 A CA 1.988 54.211 52.037 0.309 0.000 0.615 141 A CB -1.271 18.032 19.000 0.505 0.000 0.838 141 A HN 0.533 nan 8.150 nan 0.000 0.444 142 L N -0.495 120.777 121.223 0.082 0.000 1.990 142 L HA -0.228 4.108 4.340 -0.007 0.000 0.213 142 L C 2.570 179.417 176.870 -0.038 0.000 1.072 142 L CA 1.520 56.393 54.840 0.055 0.000 0.755 142 L CB -0.968 41.116 42.059 0.041 0.000 0.889 142 L HN 0.266 nan 8.230 nan 0.000 0.432 143 V N 0.082 119.925 119.914 -0.119 0.000 2.220 143 V HA -0.364 3.752 4.120 -0.007 0.000 0.250 143 V C 2.567 178.568 176.094 -0.155 0.000 1.056 143 V CA 2.260 64.478 62.300 -0.136 0.000 1.016 143 V CB -0.506 31.224 31.823 -0.155 0.000 0.639 143 V HN 0.358 nan 8.190 nan 0.000 0.446 144 K N -0.290 119.942 120.400 -0.279 0.000 2.218 144 K HA -0.177 4.139 4.320 -0.007 0.000 0.205 144 K C 1.918 178.459 176.600 -0.097 0.000 1.046 144 K CA 1.154 57.289 56.287 -0.254 0.000 0.933 144 K CB -0.191 32.050 32.500 -0.433 0.000 0.728 144 K HN 0.361 nan 8.250 nan 0.000 0.454 145 E N -0.850 119.321 120.200 -0.050 0.000 2.502 145 E HA 0.042 4.388 4.350 -0.007 0.000 0.194 145 E C 0.624 177.216 176.600 -0.014 0.000 1.062 145 E CA 0.762 57.162 56.400 -0.000 0.000 0.867 145 E CB 0.179 29.903 29.700 0.040 0.000 0.888 145 E HN 0.422 nan 8.360 nan 0.000 0.510 146 G N 0.946 109.725 108.800 -0.036 0.000 2.182 146 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.248 146 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.248 146 G C 0.278 175.161 174.900 -0.029 0.000 1.042 146 G CA 0.381 45.461 45.100 -0.033 0.000 0.775 146 G HN 0.486 nan 8.290 nan 0.000 0.501 147 A N -0.516 122.287 122.820 -0.028 0.000 2.299 147 A HA 0.848 5.163 4.320 -0.007 0.000 0.332 147 A C 0.211 177.762 177.584 -0.055 0.000 1.131 147 A CA -0.715 51.307 52.037 -0.025 0.000 0.844 147 A CB 1.091 20.093 19.000 0.004 0.000 1.251 147 A HN 0.161 nan 8.150 nan 0.000 0.486 148 K N 0.989 121.343 120.400 -0.077 0.000 2.227 148 K HA 0.464 4.780 4.320 -0.007 0.000 0.280 148 K C -1.041 175.447 176.600 -0.186 0.000 1.041 148 K CA -0.266 55.925 56.287 -0.159 0.000 0.905 148 K CB 1.468 33.841 32.500 -0.213 0.000 1.068 148 K HN 0.355 nan 8.250 nan 0.000 0.470 149 V N 4.709 124.502 119.914 -0.202 0.000 2.398 149 V HA 0.342 4.458 4.120 -0.007 0.000 0.286 149 V C -0.496 175.488 176.094 -0.183 0.000 1.026 149 V CA -0.761 61.461 62.300 -0.131 0.000 0.868 149 V CB 0.617 32.399 31.823 -0.068 0.000 0.982 149 V HN 0.463 nan 8.190 nan 0.000 0.443 150 F N 4.722 124.696 119.950 0.041 0.000 2.415 150 F HA 0.538 5.061 4.527 -0.007 0.000 0.348 150 F C 0.167 176.014 175.800 0.079 0.000 1.119 150 F CA -0.432 57.600 58.000 0.054 0.000 1.069 150 F CB 1.323 40.351 39.000 0.046 0.000 1.124 150 F HN 0.253 nan 8.300 nan 0.000 0.472 151 L N 2.983 124.381 121.223 0.291 0.000 2.352 151 L HA 0.512 4.847 4.340 -0.007 0.000 0.269 151 L C -1.308 175.742 176.870 0.301 0.000 1.034 151 L CA -0.651 54.325 54.840 0.227 0.000 0.806 151 L CB 2.036 44.178 42.059 0.138 0.000 1.244 151 L HN 0.802 nan 8.230 nan 0.000 0.447 152 W N 3.672 125.019 121.300 0.079 0.000 3.074 152 W HA 0.467 5.122 4.660 -0.007 0.000 0.332 152 W C -1.638 174.919 176.519 0.064 0.000 1.253 152 W CA -0.610 56.776 57.345 0.068 0.000 1.180 152 W CB 1.436 30.937 29.460 0.068 0.000 1.445 152 W HN 0.403 nan 8.180 nan 0.000 0.573 153 N N 1.525 119.339 118.700 -1.476 0.000 4.251 153 N HA 0.098 4.834 4.740 -0.007 0.000 0.189 153 N C 0.599 175.309 175.510 -1.333 0.000 1.037 153 N CA -0.399 51.927 53.050 -1.208 0.000 1.139 153 N CB 1.075 39.283 38.487 -0.465 0.000 1.614 153 N HN 0.444 nan 8.380 nan 0.000 0.802 154 R N 0.676 120.472 120.500 -1.174 0.000 2.154 154 R HA -0.064 4.272 4.340 -0.007 0.000 0.248 154 R C -0.240 175.884 176.300 -0.292 0.000 1.155 154 R CA 1.394 57.193 56.100 -0.502 0.000 0.979 154 R CB -1.345 28.858 30.300 -0.162 0.000 0.869 154 R HN 0.522 nan 8.270 nan 0.000 0.452 155 T N 2.427 116.812 114.554 -0.283 0.000 3.281 155 T HA 0.226 4.572 4.350 -0.007 0.000 0.359 155 T C 0.792 175.381 174.700 -0.185 0.000 1.459 155 T CA -0.418 61.580 62.100 -0.171 0.000 1.114 155 T CB 1.471 70.267 68.868 -0.120 0.000 1.162 155 T HN 0.197 nan 8.240 nan 0.000 0.665 156 K N 2.435 122.730 120.400 -0.174 0.000 2.242 156 K HA -0.263 4.052 4.320 -0.007 0.000 0.206 156 K C 2.026 178.573 176.600 -0.088 0.000 1.045 156 K CA 1.743 57.948 56.287 -0.138 0.000 0.930 156 K CB 0.077 32.531 32.500 -0.076 0.000 0.726 156 K HN 0.657 nan 8.250 nan 0.000 0.462 157 E N 0.735 120.891 120.200 -0.074 0.000 2.038 157 E HA -0.270 4.076 4.350 -0.007 0.000 0.195 157 E C 1.578 178.149 176.600 -0.048 0.000 1.000 157 E CA 1.682 58.052 56.400 -0.050 0.000 0.803 157 E CB 0.016 29.689 29.700 -0.045 0.000 0.750 157 E HN 0.367 nan 8.360 nan 0.000 0.448 158 K N 0.294 120.656 120.400 -0.063 0.000 2.044 158 K HA -0.175 4.140 4.320 -0.007 0.000 0.210 158 K C 2.265 178.846 176.600 -0.033 0.000 1.049 158 K CA 1.369 57.626 56.287 -0.049 0.000 0.927 158 K CB -0.310 32.151 32.500 -0.065 0.000 0.713 158 K HN 0.178 nan 8.250 nan 0.000 0.443 159 A N 1.504 124.290 122.820 -0.055 0.000 1.948 159 A HA -0.184 4.131 4.320 -0.007 0.000 0.220 159 A C 2.134 179.724 177.584 0.009 0.000 1.177 159 A CA 1.540 53.563 52.037 -0.024 0.000 0.636 159 A CB -0.734 18.234 19.000 -0.053 0.000 0.815 159 A HN 0.247 nan 8.150 nan 0.000 0.449 160 I N -1.102 119.465 120.570 -0.005 0.000 2.353 160 I HA -0.216 3.950 4.170 -0.007 0.000 0.248 160 I C 2.306 178.426 176.117 0.005 0.000 1.119 160 I CA 1.456 62.759 61.300 0.004 0.000 1.417 160 I CB -0.293 37.704 38.000 -0.006 0.000 1.078 160 I HN 0.194 nan 8.210 nan 0.000 0.421 161 K N 1.016 121.415 120.400 -0.001 0.000 2.147 161 K HA -0.087 4.229 4.320 -0.007 0.000 0.205 161 K C 2.012 178.616 176.600 0.007 0.000 1.049 161 K CA 1.215 57.499 56.287 -0.006 0.000 0.936 161 K CB -0.141 32.352 32.500 -0.010 0.000 0.722 161 K HN 0.244 nan 8.250 nan 0.000 0.446 162 L N -0.068 121.184 121.223 0.050 0.000 2.179 162 L HA -0.038 4.298 4.340 -0.007 0.000 0.208 162 L C 2.335 179.279 176.870 0.123 0.000 1.096 162 L CA 0.673 55.590 54.840 0.128 0.000 0.779 162 L CB -0.358 41.829 42.059 0.213 0.000 0.922 162 L HN 0.166 nan 8.230 nan 0.000 0.443 163 A N -0.485 122.384 122.820 0.081 0.000 2.076 163 A HA -0.199 4.116 4.320 -0.007 0.000 0.220 163 A C 2.032 179.625 177.584 0.015 0.000 1.160 163 A CA 1.211 53.287 52.037 0.065 0.000 0.653 163 A CB -0.247 18.781 19.000 0.045 0.000 0.801 163 A HN 0.418 nan 8.150 nan 0.000 0.455 164 Q N -0.458 119.331 119.800 -0.020 0.000 2.444 164 Q HA 0.028 4.363 4.340 -0.007 0.000 0.206 164 Q C 0.862 176.790 176.000 -0.120 0.000 0.948 164 Q CA 0.744 56.514 55.803 -0.056 0.000 0.946 164 Q CB 0.064 28.771 28.738 -0.052 0.000 1.027 164 Q HN 0.649 nan 8.270 nan 0.000 0.513 165 K N -0.765 119.519 120.400 -0.194 0.000 2.474 165 K HA 0.234 4.550 4.320 -0.007 0.000 0.202 165 K C 0.142 176.401 176.600 -0.569 0.000 1.248 165 K CA 0.226 56.251 56.287 -0.437 0.000 0.946 165 K CB 0.802 32.908 32.500 -0.656 0.000 1.102 165 K HN 0.013 nan 8.250 nan 0.000 0.541 166 F N 1.850 121.788 119.950 -0.020 0.000 2.538 166 F HA 0.387 4.909 4.527 -0.007 0.000 0.325 166 F C -2.252 173.526 175.800 -0.038 0.000 1.066 166 F CA -2.896 55.087 58.000 -0.028 0.000 0.946 166 F CB 1.210 40.197 39.000 -0.020 0.000 1.199 166 F HN -0.287 nan 8.300 nan 0.000 0.473 167 P HA 0.217 nan 4.420 nan 0.000 0.244 167 P C -1.068 176.243 177.300 0.018 0.000 1.769 167 P CA 0.151 63.280 63.100 0.047 0.000 1.102 167 P CB -0.097 31.610 31.700 0.012 0.000 1.937 168 L N -1.580 119.660 121.223 0.029 0.000 2.303 168 L HA 0.749 5.085 4.340 -0.007 0.000 0.256 168 L C -0.670 176.191 176.870 -0.014 0.000 1.034 168 L CA -1.092 53.739 54.840 -0.016 0.000 0.832 168 L CB 2.472 44.545 42.059 0.024 0.000 1.403 168 L HN -0.209 nan 8.230 nan 0.000 0.419 169 E N 1.622 121.795 120.200 -0.044 0.000 2.092 169 E HA 0.371 4.717 4.350 -0.007 0.000 0.271 169 E C -0.919 175.807 176.600 0.211 0.000 0.919 169 E CA -0.530 55.907 56.400 0.061 0.000 0.760 169 E CB 2.050 31.748 29.700 -0.003 0.000 1.106 169 E HN 0.519 nan 8.360 nan 0.000 0.408 170 V N 3.628 123.638 119.914 0.161 0.000 2.811 170 V HA 0.149 4.264 4.120 -0.007 0.000 0.302 170 V C 0.532 176.742 176.094 0.193 0.000 1.063 170 V CA -0.251 62.144 62.300 0.158 0.000 1.088 170 V CB 1.335 33.213 31.823 0.091 0.000 0.982 170 V HN 0.356 nan 8.190 nan 0.000 0.485 171 V N 3.542 123.577 119.914 0.202 0.000 2.864 171 V HA 0.419 4.535 4.120 -0.007 0.000 0.314 171 V C 0.524 176.750 176.094 0.219 0.000 1.073 171 V CA -0.725 61.692 62.300 0.196 0.000 0.956 171 V CB 2.138 34.082 31.823 0.201 0.000 1.023 171 V HN 0.870 nan 8.190 nan 0.000 0.435 172 N N 1.312 120.117 118.700 0.175 0.000 2.336 172 N HA 0.023 4.759 4.740 -0.007 0.000 0.177 172 N C 0.485 176.180 175.510 0.308 0.000 1.018 172 N CA 0.916 54.074 53.050 0.180 0.000 0.878 172 N CB 0.262 38.811 38.487 0.104 0.000 0.997 172 N HN 0.801 nan 8.380 nan 0.000 0.433 173 S N -1.085 114.753 115.700 0.229 0.000 2.543 173 S HA 0.459 4.924 4.470 -0.007 0.000 0.271 173 S C -2.600 171.920 174.600 -0.133 0.000 1.148 173 S CA -1.155 57.121 58.200 0.126 0.000 0.914 173 S CB 2.801 66.039 63.200 0.063 0.000 1.096 173 S HN -0.292 nan 8.310 nan 0.000 0.471 174 P HA -0.230 nan 4.420 nan 0.000 0.216 174 P C 1.578 178.597 177.300 -0.469 0.000 1.157 174 P CA 1.855 64.612 63.100 -0.571 0.000 0.880 174 P CB 0.004 31.226 31.700 -0.797 0.000 0.791 175 E N 0.392 120.373 120.200 -0.364 0.000 2.267 175 E HA -0.255 4.091 4.350 -0.007 0.000 0.197 175 E C 1.878 178.360 176.600 -0.197 0.000 0.998 175 E CA 1.225 57.468 56.400 -0.262 0.000 0.830 175 E CB -1.157 28.464 29.700 -0.133 0.000 0.751 175 E HN 0.439 nan 8.360 nan 0.000 0.491 176 E N 0.821 120.916 120.200 -0.176 0.000 2.209 176 E HA -0.125 4.220 4.350 -0.007 0.000 0.196 176 E C 1.088 177.562 176.600 -0.210 0.000 0.993 176 E CA 1.173 57.485 56.400 -0.146 0.000 0.819 176 E CB 0.309 29.948 29.700 -0.102 0.000 0.745 176 E HN 0.143 nan 8.360 nan 0.000 0.477 177 V N 0.691 120.431 119.914 -0.291 0.000 3.157 177 V HA 0.105 4.221 4.120 -0.007 0.000 0.361 177 V C 0.742 176.668 176.094 -0.281 0.000 1.421 177 V CA -0.151 61.924 62.300 -0.375 0.000 1.213 177 V CB 0.421 31.780 31.823 -0.774 0.000 1.164 177 V HN 0.279 nan 8.190 nan 0.000 0.559 178 I N 0.649 121.079 120.570 -0.234 0.000 2.454 178 I HA -0.103 4.063 4.170 -0.007 0.000 0.254 178 I C 1.650 177.774 176.117 0.012 0.000 1.156 178 I CA 2.225 63.420 61.300 -0.175 0.000 1.433 178 I CB -0.001 37.846 38.000 -0.256 0.000 1.082 178 I HN 0.427 nan 8.210 nan 0.000 0.432 179 D N 0.011 120.386 120.400 -0.041 0.000 2.327 179 D HA -0.079 4.556 4.640 -0.007 0.000 0.205 179 D C 1.536 177.802 176.300 -0.057 0.000 0.989 179 D CA 0.308 54.284 54.000 -0.040 0.000 0.873 179 D CB -0.082 40.690 40.800 -0.047 0.000 0.955 179 D HN 0.394 nan 8.370 nan 0.000 0.515 180 K N 1.343 121.715 120.400 -0.047 0.000 2.504 180 K HA 0.152 4.468 4.320 -0.007 0.000 0.199 180 K C -0.493 176.145 176.600 0.062 0.000 1.028 180 K CA 0.058 56.341 56.287 -0.007 0.000 1.164 180 K CB 0.396 32.883 32.500 -0.021 0.000 0.877 180 K HN -0.155 nan 8.250 nan 0.000 0.508 181 V N 0.805 120.756 119.914 0.061 0.000 3.007 181 V HA 0.130 4.246 4.120 -0.007 0.000 0.311 181 V C -0.227 175.928 176.094 0.102 0.000 1.120 181 V CA -0.766 61.618 62.300 0.141 0.000 0.980 181 V CB 2.097 34.038 31.823 0.197 0.000 1.033 181 V HN 0.109 nan 8.190 nan 0.000 0.429 182 Q N 0.916 120.786 119.800 0.117 0.000 2.350 182 Q HA 0.364 4.700 4.340 -0.007 0.000 0.225 182 Q C -0.304 175.832 176.000 0.227 0.000 0.878 182 Q CA 0.485 56.345 55.803 0.094 0.000 0.935 182 Q CB 1.015 29.777 28.738 0.041 0.000 1.099 182 Q HN 0.549 nan 8.270 nan 0.000 0.527 183 V N 0.829 120.869 119.914 0.209 0.000 2.709 183 V HA 0.505 4.621 4.120 -0.007 0.000 0.308 183 V C -0.808 175.349 176.094 0.106 0.000 1.062 183 V CA -0.752 61.641 62.300 0.154 0.000 0.901 183 V CB 2.419 34.314 31.823 0.120 0.000 1.003 183 V HN 0.064 nan 8.190 nan 0.000 0.425 184 I N 3.856 124.448 120.570 0.037 0.000 2.447 184 I HA 0.564 4.730 4.170 -0.007 0.000 0.287 184 I C -1.104 175.047 176.117 0.057 0.000 1.023 184 I CA -0.798 60.502 61.300 0.000 0.000 1.083 184 I CB 2.237 40.163 38.000 -0.122 0.000 1.245 184 I HN 0.276 nan 8.210 nan 0.000 0.434 185 V N 5.023 125.000 119.914 0.105 0.000 2.443 185 V HA 0.319 4.435 4.120 -0.007 0.000 0.293 185 V C -0.307 175.867 176.094 0.134 0.000 1.021 185 V CA -0.743 61.643 62.300 0.144 0.000 0.848 185 V CB 1.887 33.847 31.823 0.227 0.000 0.998 185 V HN 0.708 nan 8.190 nan 0.000 0.424 186 N N 2.977 121.745 118.700 0.112 0.000 2.419 186 N HA 0.303 5.039 4.740 -0.007 0.000 0.264 186 N C 0.651 176.230 175.510 0.116 0.000 1.031 186 N CA 0.135 53.253 53.050 0.113 0.000 0.951 186 N CB 1.685 40.212 38.487 0.065 0.000 1.101 186 N HN 0.747 nan 8.380 nan 0.000 0.488 187 T N -1.126 113.500 114.554 0.120 0.000 3.132 187 T HA 0.163 4.509 4.350 -0.007 0.000 0.274 187 T C 0.601 175.358 174.700 0.094 0.000 1.011 187 T CA -0.220 61.938 62.100 0.095 0.000 0.899 187 T CB -0.730 68.174 68.868 0.060 0.000 1.089 187 T HN 0.502 nan 8.240 nan 0.000 0.543 188 T N -0.447 114.174 114.554 0.111 0.000 2.897 188 T HA 0.485 4.831 4.350 -0.007 0.000 0.278 188 T C 1.468 176.216 174.700 0.081 0.000 0.981 188 T CA -0.002 62.160 62.100 0.104 0.000 0.973 188 T CB 1.527 70.481 68.868 0.143 0.000 1.092 188 T HN 0.120 nan 8.240 nan 0.000 0.543 189 S N -0.645 115.099 115.700 0.074 0.000 2.527 189 S HA 0.105 4.571 4.470 -0.007 0.000 0.222 189 S C 0.835 175.464 174.600 0.048 0.000 0.985 189 S CA -0.391 57.842 58.200 0.056 0.000 0.921 189 S CB -0.603 62.637 63.200 0.067 0.000 0.772 189 S HN 0.618 nan 8.310 nan 0.000 0.529 190 V N 2.553 122.507 119.914 0.068 0.000 2.694 190 V HA 0.433 4.549 4.120 -0.007 0.000 0.306 190 V C 1.590 177.710 176.094 0.044 0.000 1.054 190 V CA 1.150 63.488 62.300 0.064 0.000 1.161 190 V CB -0.085 31.794 31.823 0.094 0.000 0.916 190 V HN 0.721 nan 8.190 nan 0.000 0.490 191 G N 3.068 111.885 108.800 0.028 0.000 2.253 191 G HA2 -0.224 3.731 3.960 -0.007 0.000 0.209 191 G HA3 -0.224 3.731 3.960 -0.007 0.000 0.209 191 G C 0.573 175.466 174.900 -0.012 0.000 0.997 191 G CA 0.186 45.296 45.100 0.016 0.000 0.640 191 G HN 0.588 nan 8.290 nan 0.000 0.496 192 L N 0.210 121.418 121.223 -0.025 0.000 2.079 192 L HA 0.132 4.468 4.340 -0.007 0.000 0.210 192 L C 1.497 178.354 176.870 -0.022 0.000 1.081 192 L CA 1.443 56.249 54.840 -0.057 0.000 0.752 192 L CB -0.188 41.844 42.059 -0.045 0.000 0.896 192 L HN 0.137 nan 8.230 nan 0.000 0.433 193 K N 0.179 120.581 120.400 0.003 0.000 2.206 193 K HA 0.108 4.424 4.320 -0.007 0.000 0.264 193 K C 0.153 176.757 176.600 0.007 0.000 0.967 193 K CA -0.535 55.759 56.287 0.011 0.000 0.844 193 K CB 1.454 33.970 32.500 0.027 0.000 1.099 193 K HN -0.095 nan 8.250 nan 0.000 0.441 194 D N 2.608 123.012 120.400 0.006 0.000 2.354 194 D HA -0.160 4.476 4.640 -0.007 0.000 0.216 194 D C 0.566 176.865 176.300 -0.002 0.000 0.970 194 D CA 1.418 55.420 54.000 0.003 0.000 0.905 194 D CB 0.365 41.167 40.800 0.004 0.000 0.903 194 D HN 0.581 nan 8.370 nan 0.000 0.508 195 E N 0.471 120.672 120.200 0.001 0.000 2.400 195 E HA 0.015 4.361 4.350 -0.007 0.000 0.195 195 E C 0.348 176.943 176.600 -0.008 0.000 1.012 195 E CA -0.146 56.252 56.400 -0.003 0.000 0.875 195 E CB 0.043 29.746 29.700 0.005 0.000 0.859 195 E HN 0.082 nan 8.360 nan 0.000 0.498 196 D N 2.742 123.140 120.400 -0.002 0.000 2.506 196 D HA -0.010 4.626 4.640 -0.007 0.000 0.234 196 D C -1.522 174.760 176.300 -0.031 0.000 1.143 196 D CA -0.819 53.179 54.000 -0.003 0.000 0.871 196 D CB 0.148 40.954 40.800 0.009 0.000 1.190 196 D HN -0.070 nan 8.370 nan 0.000 0.459 197 P HA -0.078 nan 4.420 nan 0.000 0.226 197 P C -0.365 176.829 177.300 -0.177 0.000 1.275 197 P CA 0.473 63.522 63.100 -0.086 0.000 0.772 197 P CB 0.324 31.993 31.700 -0.052 0.000 0.766 198 E N -1.365 118.676 120.200 -0.266 0.000 2.565 198 E HA 0.156 4.502 4.350 -0.007 0.000 0.343 198 E C 0.796 177.131 176.600 -0.442 0.000 0.968 198 E CA -0.149 55.872 56.400 -0.633 0.000 0.773 198 E CB -0.092 29.062 29.700 -0.910 0.000 1.513 198 E HN 0.113 nan 8.360 nan 0.000 0.384 199 I N 3.208 123.702 120.570 -0.127 0.000 2.419 199 I HA -0.371 3.794 4.170 -0.007 0.000 0.229 199 I C 1.003 177.055 176.117 -0.108 0.000 0.948 199 I CA 2.224 63.499 61.300 -0.042 0.000 1.247 199 I CB -0.593 37.390 38.000 -0.027 0.000 0.956 199 I HN 0.435 nan 8.210 nan 0.000 0.388 200 F N -1.662 118.325 119.950 0.062 0.000 2.814 200 F HA 0.482 5.004 4.527 -0.007 0.000 0.353 200 F C 0.004 175.801 175.800 -0.005 0.000 1.177 200 F CA -1.600 56.357 58.000 -0.073 0.000 1.036 200 F CB -0.049 38.839 39.000 -0.186 0.000 1.455 200 F HN -0.222 nan 8.300 nan 0.000 0.520 201 N N 0.966 119.919 118.700 0.421 0.000 2.400 201 N HA 0.008 4.744 4.740 -0.007 0.000 0.267 201 N C 0.093 175.929 175.510 0.544 0.000 1.208 201 N CA 0.062 53.265 53.050 0.255 0.000 0.951 201 N CB -0.084 38.500 38.487 0.162 0.000 1.227 201 N HN 0.561 nan 8.380 nan 0.000 0.488 202 Y N 1.337 121.648 120.300 0.019 0.000 2.632 202 Y HA -0.039 4.507 4.550 -0.007 0.000 0.301 202 Y C 1.501 177.466 175.900 0.109 0.000 1.172 202 Y CA -0.141 57.990 58.100 0.050 0.000 1.328 202 Y CB -0.187 38.180 38.460 -0.155 0.000 1.016 202 Y HN 0.492 nan 8.280 nan 0.000 0.529 203 D N 0.048 120.588 120.400 0.233 0.000 2.144 203 D HA -0.082 4.554 4.640 -0.007 0.000 0.200 203 D C 1.212 177.593 176.300 0.135 0.000 0.978 203 D CA 0.858 54.942 54.000 0.141 0.000 0.833 203 D CB -0.110 40.742 40.800 0.087 0.000 0.961 203 D HN 0.287 nan 8.370 nan 0.000 0.470 204 L N 1.480 122.796 121.223 0.155 0.000 2.912 204 L HA 0.075 4.410 4.340 -0.007 0.000 0.246 204 L C -0.117 176.818 176.870 0.109 0.000 1.371 204 L CA 0.029 54.926 54.840 0.096 0.000 1.196 204 L CB -0.307 41.772 42.059 0.033 0.000 1.596 204 L HN -0.141 nan 8.230 nan 0.000 0.429 205 I N 0.991 121.643 120.570 0.137 0.000 2.389 205 I HA 0.322 4.488 4.170 -0.007 0.000 0.288 205 I C 0.272 176.504 176.117 0.191 0.000 0.999 205 I CA -0.609 60.785 61.300 0.156 0.000 1.129 205 I CB 1.569 39.623 38.000 0.090 0.000 1.288 205 I HN 0.167 nan 8.210 nan 0.000 0.444 206 K N 5.609 126.202 120.400 0.322 0.000 2.090 206 K HA 0.277 4.592 4.320 -0.007 0.000 0.250 206 K C 1.041 177.708 176.600 0.112 0.000 1.004 206 K CA -0.576 55.791 56.287 0.132 0.000 0.919 206 K CB 1.404 33.892 32.500 -0.019 0.000 1.045 206 K HN 0.492 nan 8.250 nan 0.000 0.471 207 K N 0.072 120.501 120.400 0.050 0.000 2.296 207 K HA -0.047 4.269 4.320 -0.007 0.000 0.200 207 K C 0.504 177.123 176.600 0.032 0.000 1.048 207 K CA 1.025 57.337 56.287 0.041 0.000 0.966 207 K CB 0.155 32.668 32.500 0.022 0.000 0.754 207 K HN 0.378 nan 8.250 nan 0.000 0.466 208 D N 0.929 121.329 120.400 -0.000 0.000 2.277 208 D HA -0.038 4.597 4.640 -0.007 0.000 0.208 208 D C 0.154 176.451 176.300 -0.004 0.000 0.962 208 D CA 0.518 54.500 54.000 -0.029 0.000 0.865 208 D CB 0.001 40.749 40.800 -0.086 0.000 0.939 208 D HN 0.360 nan 8.370 nan 0.000 0.510 209 H N -0.331 118.738 119.070 -0.002 0.000 2.836 209 H HA 0.124 4.676 4.556 -0.007 0.000 0.368 209 H C -0.252 175.076 175.328 0.000 0.000 1.164 209 H CA -0.105 55.942 56.048 -0.001 0.000 1.425 209 H CB 0.996 30.756 29.762 -0.003 0.000 1.414 209 H HN -0.269 nan 8.280 nan 0.000 0.614 210 V N 4.033 124.057 119.914 0.184 0.000 2.409 210 V HA 0.178 4.293 4.120 -0.007 0.000 0.290 210 V C -0.694 175.431 176.094 0.051 0.000 1.017 210 V CA -0.657 61.693 62.300 0.083 0.000 0.841 210 V CB 1.387 33.247 31.823 0.061 0.000 1.003 210 V HN 0.396 nan 8.190 nan 0.000 0.426 211 V N 5.900 125.823 119.914 0.015 0.000 2.370 211 V HA 0.650 4.766 4.120 -0.007 0.000 0.283 211 V C -0.084 176.009 176.094 -0.001 0.000 1.023 211 V CA -0.606 61.685 62.300 -0.015 0.000 0.857 211 V CB 1.829 33.617 31.823 -0.058 0.000 0.985 211 V HN 0.734 nan 8.190 nan 0.000 0.443 212 V N 1.424 121.352 119.914 0.022 0.000 2.735 212 V HA 0.747 4.863 4.120 -0.007 0.000 0.310 212 V C -1.120 175.011 176.094 0.061 0.000 1.061 212 V CA -0.445 61.879 62.300 0.040 0.000 0.913 212 V CB 2.131 33.985 31.823 0.052 0.000 1.005 212 V HN 0.817 nan 8.190 nan 0.000 0.428 213 D N 3.422 123.855 120.400 0.054 0.000 2.505 213 D HA 0.414 5.049 4.640 -0.007 0.000 0.249 213 D C 1.080 177.431 176.300 0.085 0.000 1.082 213 D CA -0.397 53.636 54.000 0.055 0.000 0.839 213 D CB 2.165 42.973 40.800 0.014 0.000 1.317 213 D HN 0.786 nan 8.370 nan 0.000 0.497 214 I N 0.988 121.623 120.570 0.108 0.000 2.830 214 I HA 0.134 4.300 4.170 -0.007 0.000 0.263 214 I C 0.839 177.002 176.117 0.077 0.000 1.230 214 I CA 0.175 61.553 61.300 0.129 0.000 1.480 214 I CB -0.027 38.062 38.000 0.147 0.000 1.095 214 I HN 0.189 nan 8.210 nan 0.000 0.455 215 I N 2.252 122.831 120.570 0.014 0.000 2.618 215 I HA -0.134 4.031 4.170 -0.007 0.000 0.284 215 I C 1.455 177.537 176.117 -0.058 0.000 1.146 215 I CA -0.173 61.065 61.300 -0.103 0.000 1.425 215 I CB 0.698 38.617 38.000 -0.133 0.000 1.383 215 I HN 0.237 nan 8.210 nan 0.000 0.562 216 Y N 5.625 125.955 120.300 0.051 0.000 2.403 216 Y HA -0.084 4.462 4.550 -0.007 0.000 0.291 216 Y C 0.946 176.853 175.900 0.011 0.000 1.143 216 Y CA 0.092 58.207 58.100 0.026 0.000 1.257 216 Y CB -1.002 37.473 38.460 0.025 0.000 0.984 216 Y HN 0.464 nan 8.280 nan 0.000 0.550 217 K N 1.270 121.802 120.400 0.220 0.000 2.240 217 K HA 0.227 4.543 4.320 -0.007 0.000 0.237 217 K C -0.501 176.137 176.600 0.064 0.000 1.027 217 K CA -0.665 55.734 56.287 0.188 0.000 0.937 217 K CB 0.809 33.412 32.500 0.172 0.000 1.171 217 K HN 0.146 nan 8.250 nan 0.000 0.479 218 E N 1.982 122.213 120.200 0.051 0.000 1.924 218 E HA 0.028 4.374 4.350 -0.007 0.000 0.261 218 E C -0.533 176.076 176.600 0.015 0.000 1.088 218 E CA -0.577 55.839 56.400 0.026 0.000 0.909 218 E CB 0.073 29.788 29.700 0.025 0.000 1.112 218 E HN 0.631 nan 8.360 nan 0.000 0.425 219 T N 0.743 115.299 114.554 0.003 0.000 2.663 219 T HA -0.060 4.286 4.350 -0.007 0.000 0.325 219 T C 1.192 175.906 174.700 0.023 0.000 1.059 219 T CA -0.180 61.924 62.100 0.005 0.000 1.039 219 T CB 1.062 69.928 68.868 -0.003 0.000 0.996 219 T HN 0.514 nan 8.240 nan 0.000 0.539 220 K N -0.445 119.988 120.400 0.055 0.000 2.057 220 K HA -0.099 4.216 4.320 -0.007 0.000 0.207 220 K C 2.188 178.870 176.600 0.137 0.000 1.049 220 K CA 1.179 57.525 56.287 0.097 0.000 0.931 220 K CB -0.437 32.125 32.500 0.104 0.000 0.714 220 K HN 0.533 nan 8.250 nan 0.000 0.440 221 L N 1.442 122.718 121.223 0.089 0.000 2.127 221 L HA -0.160 4.176 4.340 -0.007 0.000 0.211 221 L C 1.789 178.545 176.870 -0.190 0.000 1.089 221 L CA 1.551 56.197 54.840 -0.322 0.000 0.757 221 L CB -0.174 41.542 42.059 -0.571 0.000 0.899 221 L HN 0.229 nan 8.230 nan 0.000 0.434 222 L N -0.930 120.246 121.223 -0.078 0.000 2.127 222 L HA -0.128 4.208 4.340 -0.007 0.000 0.203 222 L C 2.595 179.456 176.870 -0.015 0.000 1.080 222 L CA 1.215 56.028 54.840 -0.045 0.000 0.768 222 L CB -0.572 41.475 42.059 -0.021 0.000 0.924 222 L HN 0.281 nan 8.230 nan 0.000 0.444 223 K N 1.039 121.442 120.400 0.006 0.000 2.009 223 K HA -0.285 4.031 4.320 -0.007 0.000 0.210 223 K C 2.249 178.865 176.600 0.027 0.000 1.049 223 K CA 1.950 58.249 56.287 0.019 0.000 0.929 223 K CB 0.001 32.517 32.500 0.028 0.000 0.714 223 K HN -0.083 nan 8.250 nan 0.000 0.440 224 K N 0.661 121.090 120.400 0.049 0.000 2.103 224 K HA -0.082 4.234 4.320 -0.007 0.000 0.207 224 K C 1.683 178.307 176.600 0.040 0.000 1.048 224 K CA 1.667 57.998 56.287 0.072 0.000 0.930 224 K CB -0.430 32.182 32.500 0.185 0.000 0.716 224 K HN 0.294 nan 8.250 nan 0.000 0.444 225 A N 0.222 123.041 122.820 -0.002 0.000 1.970 225 A HA -0.037 4.279 4.320 -0.007 0.000 0.216 225 A C 2.025 179.617 177.584 0.013 0.000 1.170 225 A CA 1.551 53.585 52.037 -0.005 0.000 0.645 225 A CB -0.452 18.522 19.000 -0.043 0.000 0.816 225 A HN 0.286 nan 8.150 nan 0.000 0.447 226 K N 0.583 120.989 120.400 0.009 0.000 2.148 226 K HA -0.066 4.249 4.320 -0.007 0.000 0.204 226 K C 1.690 178.301 176.600 0.018 0.000 1.050 226 K CA 1.602 57.896 56.287 0.013 0.000 0.942 226 K CB -0.299 32.207 32.500 0.009 0.000 0.724 226 K HN 0.618 nan 8.250 nan 0.000 0.446 227 E N 0.118 120.331 120.200 0.022 0.000 2.085 227 E HA -0.163 4.183 4.350 -0.007 0.000 0.194 227 E C 1.154 177.770 176.600 0.027 0.000 0.994 227 E CA 1.261 57.675 56.400 0.025 0.000 0.801 227 E CB 0.020 29.738 29.700 0.030 0.000 0.743 227 E HN 0.243 nan 8.360 nan 0.000 0.453 228 K N -0.479 119.942 120.400 0.034 0.000 2.505 228 K HA 0.068 4.384 4.320 -0.007 0.000 0.192 228 K C 0.735 177.355 176.600 0.034 0.000 1.025 228 K CA 0.409 56.719 56.287 0.039 0.000 1.086 228 K CB 0.540 33.073 32.500 0.055 0.000 0.840 228 K HN 0.227 nan 8.250 nan 0.000 0.514 229 G N 1.169 109.985 108.800 0.027 0.000 2.176 229 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.252 229 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.252 229 G C 0.109 175.024 174.900 0.026 0.000 1.024 229 G CA 0.241 45.354 45.100 0.022 0.000 0.755 229 G HN 0.470 nan 8.290 nan 0.000 0.507 230 A N -0.491 122.349 122.820 0.033 0.000 2.279 230 A HA 0.758 5.074 4.320 -0.007 0.000 0.303 230 A C 0.601 178.201 177.584 0.028 0.000 1.108 230 A CA -0.394 51.668 52.037 0.042 0.000 0.830 230 A CB 0.675 19.715 19.000 0.067 0.000 1.106 230 A HN 0.392 nan 8.150 nan 0.000 0.493 231 K N 0.217 120.635 120.400 0.030 0.000 2.350 231 K HA 0.399 4.715 4.320 -0.007 0.000 0.279 231 K C -1.023 175.584 176.600 0.012 0.000 1.027 231 K CA -0.089 56.208 56.287 0.016 0.000 0.969 231 K CB 0.374 32.883 32.500 0.014 0.000 0.954 231 K HN 0.499 nan 8.250 nan 0.000 0.474 232 L N 0.509 121.733 121.223 0.003 0.000 2.371 232 L HA 0.730 5.066 4.340 -0.007 0.000 0.262 232 L C -1.225 175.643 176.870 -0.003 0.000 1.006 232 L CA -1.181 53.657 54.840 -0.002 0.000 0.818 232 L CB 1.091 43.147 42.059 -0.004 0.000 1.354 232 L HN 0.402 nan 8.230 nan 0.000 0.415 233 L N 1.995 123.216 121.223 -0.002 0.000 2.516 233 L HA 0.673 5.008 4.340 -0.007 0.000 0.267 233 L C -1.029 175.849 176.870 0.014 0.000 0.957 233 L CA -0.070 54.769 54.840 -0.001 0.000 0.860 233 L CB 1.535 43.584 42.059 -0.017 0.000 1.265 233 L HN 0.966 nan 8.230 nan 0.000 0.403 234 D N 2.478 122.891 120.400 0.023 0.000 2.478 234 D HA 0.420 5.056 4.640 -0.007 0.000 0.269 234 D C 1.080 177.415 176.300 0.058 0.000 1.232 234 D CA 0.064 54.088 54.000 0.040 0.000 1.059 234 D CB 0.628 41.457 40.800 0.048 0.000 1.104 234 D HN 0.575 nan 8.370 nan 0.000 0.566 235 G N -1.183 107.665 108.800 0.081 0.000 2.920 235 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.208 235 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.208 235 G C 1.130 176.091 174.900 0.102 0.000 1.159 235 G CA 0.022 45.186 45.100 0.106 0.000 0.784 235 G HN 0.335 nan 8.290 nan 0.000 0.535 236 L N 1.464 122.733 121.223 0.075 0.000 1.989 236 L HA 0.053 4.389 4.340 -0.007 0.000 0.211 236 L C 0.133 176.971 176.870 -0.055 0.000 1.071 236 L CA 2.030 56.870 54.840 -0.000 0.000 0.749 236 L CB -0.923 41.119 42.059 -0.028 0.000 0.890 236 L HN 0.035 nan 8.230 nan 0.000 0.431 237 P HA -0.241 nan 4.420 nan 0.000 0.215 237 P C 2.005 179.353 177.300 0.079 0.000 1.157 237 P CA 1.938 65.072 63.100 0.057 0.000 0.874 237 P CB -0.200 31.562 31.700 0.103 0.000 0.790 238 M N -1.075 118.602 119.600 0.127 0.000 2.065 238 M HA -0.187 4.289 4.480 -0.007 0.000 0.259 238 M C 1.950 178.331 176.300 0.135 0.000 1.069 238 M CA 1.866 57.278 55.300 0.186 0.000 1.110 238 M CB -0.853 31.863 32.600 0.194 0.000 1.328 238 M HN -0.134 nan 8.290 nan 0.000 0.405 239 L N 0.864 122.125 121.223 0.063 0.000 2.043 239 L HA -0.196 4.139 4.340 -0.007 0.000 0.212 239 L C 1.973 178.739 176.870 -0.173 0.000 1.075 239 L CA 1.890 56.749 54.840 0.031 0.000 0.752 239 L CB -0.659 41.419 42.059 0.031 0.000 0.891 239 L HN 0.428 nan 8.230 nan 0.000 0.432 240 L N -2.328 118.634 121.223 -0.435 0.000 2.023 240 L HA -0.188 4.147 4.340 -0.007 0.000 0.205 240 L C 2.461 179.114 176.870 -0.362 0.000 1.073 240 L CA 1.697 56.061 54.840 -0.794 0.000 0.745 240 L CB -0.808 40.608 42.059 -1.071 0.000 0.900 240 L HN 0.353 nan 8.230 nan 0.000 0.435 241 W N 0.886 122.161 121.300 -0.042 0.000 2.338 241 W HA -0.287 4.368 4.660 -0.008 0.000 0.304 241 W C 2.921 179.437 176.519 -0.005 0.000 1.212 241 W CA 0.964 58.316 57.345 0.010 0.000 1.264 241 W CB -0.212 29.254 29.460 0.009 0.000 1.142 241 W HN 0.304 nan 8.180 nan 0.000 0.512 242 Q N 0.278 120.224 119.800 0.244 0.000 2.030 242 Q HA -0.111 4.225 4.340 -0.007 0.000 0.204 242 Q C 2.222 178.322 176.000 0.167 0.000 0.986 242 Q CA 2.297 58.201 55.803 0.170 0.000 0.843 242 Q CB -1.594 27.247 28.738 0.172 0.000 0.904 242 Q HN 0.161 nan 8.270 nan 0.000 0.420 243 G N 1.207 110.153 108.800 0.243 0.000 2.446 243 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.217 243 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.217 243 G C 1.544 176.611 174.900 0.278 0.000 1.168 243 G CA 1.105 46.419 45.100 0.356 0.000 0.771 243 G HN 0.395 nan 8.290 nan 0.000 0.551 244 I N 0.368 121.064 120.570 0.210 0.000 2.264 244 I HA -0.134 4.032 4.170 -0.007 0.000 0.248 244 I C 2.782 179.017 176.117 0.197 0.000 1.111 244 I CA 0.918 62.318 61.300 0.167 0.000 1.382 244 I CB -0.156 37.933 38.000 0.148 0.000 1.060 244 I HN 0.131 nan 8.210 nan 0.000 0.418 245 E N 1.072 121.366 120.200 0.157 0.000 2.028 245 E HA -0.185 4.161 4.350 -0.007 0.000 0.191 245 E C 2.374 178.940 176.600 -0.056 0.000 0.988 245 E CA 1.516 57.949 56.400 0.056 0.000 0.799 245 E CB -0.358 29.350 29.700 0.013 0.000 0.755 245 E HN 0.448 nan 8.360 nan 0.000 0.447 246 A N 0.697 123.430 122.820 -0.145 0.000 1.948 246 A HA -0.221 4.095 4.320 -0.007 0.000 0.220 246 A C 2.131 179.409 177.584 -0.510 0.000 1.177 246 A CA 1.586 53.290 52.037 -0.555 0.000 0.636 246 A CB -0.919 17.674 19.000 -0.678 0.000 0.815 246 A HN 0.312 nan 8.150 nan 0.000 0.449 247 F N 0.456 120.328 119.950 -0.131 0.000 2.234 247 F HA -0.094 4.430 4.527 -0.005 0.000 0.299 247 F C 2.117 177.965 175.800 0.080 0.000 1.087 247 F CA 1.904 59.986 58.000 0.136 0.000 1.340 247 F CB -0.071 39.015 39.000 0.144 0.000 1.031 247 F HN 0.142 nan 8.300 nan 0.000 0.500 248 K N 0.159 120.688 120.400 0.215 0.000 2.097 248 K HA -0.118 4.198 4.320 -0.007 0.000 0.205 248 K C 2.083 178.664 176.600 -0.032 0.000 1.050 248 K CA 1.706 58.069 56.287 0.126 0.000 0.938 248 K CB -0.210 32.343 32.500 0.089 0.000 0.718 248 K HN 0.333 nan 8.250 nan 0.000 0.442 249 I N -0.162 120.299 120.570 -0.183 0.000 2.133 249 I HA -0.268 3.898 4.170 -0.007 0.000 0.238 249 I C 2.197 178.213 176.117 -0.168 0.000 1.074 249 I CA 1.122 62.226 61.300 -0.328 0.000 1.342 249 I CB -0.360 37.207 38.000 -0.723 0.000 1.053 249 I HN 0.290 nan 8.210 nan 0.000 0.404 250 W N 1.521 122.728 121.300 -0.154 0.000 2.338 250 W HA -0.154 4.503 4.660 -0.004 0.000 0.304 250 W C 1.798 178.249 176.519 -0.113 0.000 1.212 250 W CA 1.051 58.352 57.345 -0.072 0.000 1.264 250 W CB -1.063 28.430 29.460 0.056 0.000 1.142 250 W HN 0.321 nan 8.180 nan 0.000 0.512 251 N N -1.380 117.304 118.700 -0.026 0.000 2.200 251 N HA 0.145 4.881 4.740 -0.007 0.000 0.224 251 N C 1.258 176.753 175.510 -0.024 0.000 1.179 251 N CA 0.734 53.719 53.050 -0.110 0.000 0.877 251 N CB 0.538 38.776 38.487 -0.415 0.000 1.072 251 N HN 0.071 nan 8.380 nan 0.000 0.519 252 G N 1.474 110.278 108.800 0.006 0.000 2.361 252 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.294 252 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.294 252 G C 0.111 175.068 174.900 0.095 0.000 1.004 252 G CA 0.782 45.906 45.100 0.041 0.000 0.870 252 G HN 0.511 nan 8.290 nan 0.000 0.510 253 C N -0.476 118.926 119.300 0.169 0.000 2.667 253 C HA 0.783 5.239 4.460 -0.007 0.000 0.323 253 C C 0.019 175.197 174.990 0.313 0.000 1.214 253 C CA -0.928 58.248 59.018 0.263 0.000 1.721 253 C CB 2.037 30.006 27.740 0.381 0.000 2.275 253 C HN 0.522 nan 8.230 nan 0.000 0.491 254 E N 3.145 123.484 120.200 0.233 0.000 2.092 254 E HA 0.506 4.852 4.350 -0.007 0.000 0.271 254 E C -1.518 175.153 176.600 0.119 0.000 0.919 254 E CA -0.093 56.409 56.400 0.170 0.000 0.760 254 E CB 1.431 31.206 29.700 0.124 0.000 1.106 254 E HN 0.566 nan 8.360 nan 0.000 0.408 255 V N 6.093 126.000 119.914 -0.011 0.000 2.483 255 V HA 0.343 4.459 4.120 -0.007 0.000 0.295 255 V C -2.162 173.782 176.094 -0.249 0.000 1.035 255 V CA -2.060 60.073 62.300 -0.278 0.000 0.896 255 V CB 1.499 32.976 31.823 -0.577 0.000 0.986 255 V HN 0.655 nan 8.190 nan 0.000 0.447 256 P HA 0.045 nan 4.420 nan 0.000 0.267 256 P C 0.227 177.405 177.300 -0.203 0.000 1.205 256 P CA 0.047 63.045 63.100 -0.170 0.000 0.765 256 P CB 0.297 31.896 31.700 -0.169 0.000 0.828 257 Y N 3.611 123.762 120.300 -0.248 0.000 2.241 257 Y HA -0.287 4.259 4.550 -0.007 0.000 0.286 257 Y C 2.181 177.848 175.900 -0.388 0.000 1.166 257 Y CA 2.408 60.223 58.100 -0.476 0.000 1.203 257 Y CB -0.495 37.554 38.460 -0.686 0.000 0.977 257 Y HN 0.384 nan 8.280 nan 0.000 0.529 258 S N -1.633 114.017 115.700 -0.084 0.000 2.474 258 S HA -0.119 4.347 4.470 -0.007 0.000 0.235 258 S C 1.913 176.373 174.600 -0.233 0.000 0.997 258 S CA 1.030 59.156 58.200 -0.124 0.000 0.949 258 S CB -0.941 62.239 63.200 -0.033 0.000 0.766 258 S HN 0.243 nan 8.310 nan 0.000 0.517 259 V N 2.177 121.913 119.914 -0.298 0.000 2.307 259 V HA -0.065 4.051 4.120 -0.007 0.000 0.245 259 V C 3.132 179.043 176.094 -0.305 0.000 1.045 259 V CA 1.728 63.846 62.300 -0.303 0.000 1.024 259 V CB -1.366 30.166 31.823 -0.485 0.000 0.651 259 V HN 0.663 nan 8.190 nan 0.000 0.449 260 A N -0.753 121.818 122.820 -0.416 0.000 1.930 260 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 260 A C 2.267 179.548 177.584 -0.505 0.000 1.175 260 A CA 1.770 53.554 52.037 -0.422 0.000 0.627 260 A CB -0.468 18.179 19.000 -0.587 0.000 0.815 260 A HN 0.601 nan 8.150 nan 0.000 0.443 261 E N -0.379 119.436 120.200 -0.642 0.000 2.051 261 E HA -0.278 4.067 4.350 -0.007 0.000 0.192 261 E C 2.268 178.696 176.600 -0.286 0.000 0.991 261 E CA 1.524 57.606 56.400 -0.530 0.000 0.799 261 E CB -0.093 29.337 29.700 -0.450 0.000 0.748 261 E HN 0.435 nan 8.360 nan 0.000 0.449 262 R N 0.954 121.323 120.500 -0.217 0.000 2.081 262 R HA -0.121 4.215 4.340 -0.007 0.000 0.235 262 R C 2.363 178.591 176.300 -0.121 0.000 1.131 262 R CA 2.157 58.175 56.100 -0.137 0.000 0.960 262 R CB -0.872 29.366 30.300 -0.104 0.000 0.856 262 R HN 0.222 nan 8.270 nan 0.000 0.436 263 S N -0.896 114.726 115.700 -0.129 0.000 2.402 263 S HA -0.129 4.337 4.470 -0.007 0.000 0.233 263 S C 1.934 176.484 174.600 -0.083 0.000 1.030 263 S CA 1.542 59.689 58.200 -0.087 0.000 1.003 263 S CB -0.608 62.555 63.200 -0.061 0.000 0.813 263 S HN 0.140 nan 8.310 nan 0.000 0.477 264 V N 1.524 121.368 119.914 -0.117 0.000 2.878 264 V HA 0.144 4.260 4.120 -0.007 0.000 0.250 264 V C 2.737 178.767 176.094 -0.107 0.000 1.075 264 V CA 1.345 63.575 62.300 -0.116 0.000 1.096 264 V CB -0.734 30.989 31.823 -0.167 0.000 0.724 264 V HN 0.493 nan 8.190 nan 0.000 0.467 265 R N 0.259 120.695 120.500 -0.107 0.000 2.189 265 R HA -0.136 4.200 4.340 -0.007 0.000 0.223 265 R C 1.649 177.910 176.300 -0.065 0.000 1.092 265 R CA 1.316 57.367 56.100 -0.083 0.000 0.989 265 R CB -0.111 30.142 30.300 -0.080 0.000 0.876 265 R HN 0.525 nan 8.270 nan 0.000 0.457 266 D N 0.405 120.767 120.400 -0.064 0.000 2.317 266 D HA -0.096 4.540 4.640 -0.007 0.000 0.211 266 D C 1.703 177.974 176.300 -0.048 0.000 0.966 266 D CA 0.618 54.588 54.000 -0.050 0.000 0.876 266 D CB 0.186 40.958 40.800 -0.047 0.000 0.927 266 D HN 0.328 nan 8.370 nan 0.000 0.519 267 L N 0.466 121.654 121.223 -0.058 0.000 2.275 267 L HA -0.068 4.268 4.340 -0.007 0.000 0.215 267 L C 1.375 178.216 176.870 -0.049 0.000 1.119 267 L CA 0.923 55.728 54.840 -0.058 0.000 0.790 267 L CB -0.035 41.978 42.059 -0.078 0.000 0.919 267 L HN -0.095 nan 8.230 nan 0.000 0.443 268 R N 0.000 120.471 120.500 -0.048 0.000 2.786 268 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 268 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 268 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 268 R HN 0.000 nan 8.270 nan 0.000 0.535