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 3cl2_1_E DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DSWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.035 176.094 -0.098 0.000 1.182 83 V CA 0.000 62.257 62.300 -0.073 0.000 1.235 83 V CB 0.000 31.797 31.823 -0.042 0.000 1.184 84 K N 2.140 122.510 120.400 -0.050 0.000 2.295 84 K HA 0.494 4.814 4.320 0.000 0.000 0.270 84 K C -0.484 176.107 176.600 -0.016 0.000 1.011 84 K CA -0.343 55.924 56.287 -0.033 0.000 0.953 84 K CB 0.337 32.834 32.500 -0.007 0.000 0.956 84 K HN 0.433 nan 8.250 nan 0.000 0.477 85 L N 2.920 124.145 121.223 0.003 0.000 2.562 85 L HA 0.091 4.431 4.340 0.000 0.000 0.271 85 L C 0.091 176.987 176.870 0.043 0.000 1.167 85 L CA 0.471 55.330 54.840 0.032 0.000 0.917 85 L CB -0.393 41.703 42.059 0.062 0.000 1.187 85 L HN 0.677 nan 8.230 nan 0.000 0.482 86 A N 3.285 126.127 122.820 0.037 0.000 2.409 86 A HA 0.542 4.862 4.320 0.000 0.000 0.262 86 A C 1.075 178.689 177.584 0.051 0.000 1.113 86 A CA 0.161 52.223 52.037 0.041 0.000 0.790 86 A CB 0.251 19.269 19.000 0.029 0.000 1.046 86 A HN 0.869 nan 8.150 nan 0.000 0.496 87 G N 1.028 109.864 108.800 0.059 0.000 3.523 87 G HA2 0.052 4.012 3.960 0.000 0.000 0.270 87 G HA3 0.052 4.012 3.960 0.000 0.000 0.270 87 G C 0.654 175.576 174.900 0.036 0.000 1.134 87 G CA 0.274 45.410 45.100 0.059 0.000 0.825 87 G HN 0.962 nan 8.290 nan 0.000 0.534 88 N N -0.766 117.951 118.700 0.028 0.000 2.457 88 N HA -0.018 4.722 4.740 0.000 0.000 0.180 88 N C 1.244 176.758 175.510 0.008 0.000 1.050 88 N CA 0.108 53.167 53.050 0.016 0.000 0.906 88 N CB 0.136 38.632 38.487 0.015 0.000 0.968 88 N HN 0.150 nan 8.380 nan 0.000 0.445 89 S N -0.034 115.673 115.700 0.011 0.000 2.614 89 S HA 0.235 4.705 4.470 0.000 0.000 0.265 89 S C -0.033 174.566 174.600 -0.002 0.000 1.303 89 S CA -0.652 57.550 58.200 0.004 0.000 1.000 89 S CB 1.138 64.342 63.200 0.006 0.000 0.935 89 S HN 0.249 nan 8.310 nan 0.000 0.551 90 S N 1.581 117.275 115.700 -0.011 0.000 2.690 90 S HA 0.495 4.965 4.470 0.000 0.000 0.291 90 S C -0.312 174.266 174.600 -0.038 0.000 1.138 90 S CA -0.744 57.441 58.200 -0.024 0.000 1.013 90 S CB 0.596 63.781 63.200 -0.025 0.000 1.053 90 S HN 0.667 nan 8.310 nan 0.000 0.539 91 L N 1.440 122.614 121.223 -0.082 0.000 2.514 91 L HA 0.050 4.390 4.340 0.000 0.000 0.280 91 L C 0.072 176.926 176.870 -0.026 0.000 1.223 91 L CA -0.347 54.416 54.840 -0.128 0.000 0.864 91 L CB -0.102 41.730 42.059 -0.379 0.000 1.118 91 L HN 0.662 nan 8.230 nan 0.000 0.494 92 c N 4.150 122.723 118.600 -0.045 0.000 2.653 92 c HA 0.172 4.742 4.570 0.000 0.000 0.421 92 c C -1.568 172.533 174.090 0.018 0.000 1.334 92 c CA -1.088 55.217 56.329 -0.041 0.000 1.885 92 c CB -0.374 42.064 42.510 -0.120 0.000 2.645 92 c HN 0.511 nan 8.230 nan 0.000 0.601 93 P HA 0.324 nan 4.420 nan 0.000 0.271 93 P C -0.637 176.505 177.300 -0.264 0.000 1.220 93 P CA 0.534 63.552 63.100 -0.136 0.000 0.768 93 P CB 0.411 32.045 31.700 -0.110 0.000 0.848 94 I N -0.491 119.823 120.570 -0.426 0.000 3.042 94 I HA 0.499 4.669 4.170 0.000 0.000 0.310 94 I C 0.176 176.023 176.117 -0.451 0.000 1.117 94 I CA -1.013 59.987 61.300 -0.500 0.000 1.003 94 I CB 2.314 39.843 38.000 -0.784 0.000 1.228 94 I HN -0.003 nan 8.210 nan 0.000 0.443 95 N N 1.234 119.691 118.700 -0.405 0.000 2.317 95 N HA 0.370 5.110 4.740 0.000 0.000 0.199 95 N C 0.281 175.687 175.510 -0.173 0.000 1.145 95 N CA 0.564 53.477 53.050 -0.228 0.000 0.882 95 N CB 1.853 40.249 38.487 -0.151 0.000 1.113 95 N HN 0.947 nan 8.380 nan 0.000 0.486 96 G N -0.404 108.112 108.800 -0.474 0.000 2.494 96 G HA2 0.445 4.405 3.960 0.000 0.000 0.308 96 G HA3 0.445 4.405 3.960 0.000 0.000 0.308 96 G C -2.209 172.230 174.900 -0.769 0.000 1.263 96 G CA -0.768 44.067 45.100 -0.443 0.000 0.840 96 G HN 0.061 nan 8.290 nan 0.000 0.479 97 W N 0.361 121.622 121.300 -0.065 0.000 2.683 97 W HA 0.712 5.372 4.660 0.000 0.000 0.329 97 W C 0.143 176.744 176.519 0.136 0.000 1.037 97 W CA -0.578 56.767 57.345 0.001 0.000 1.232 97 W CB 2.313 31.807 29.460 0.057 0.000 1.390 97 W HN 0.756 nan 8.180 nan 0.000 0.465 98 A N 2.727 125.713 122.820 0.276 0.000 2.290 98 A HA 0.696 5.016 4.320 0.000 0.000 0.310 98 A C -0.193 177.510 177.584 0.199 0.000 1.202 98 A CA -0.722 51.445 52.037 0.216 0.000 0.837 98 A CB 0.325 19.379 19.000 0.090 0.000 1.139 98 A HN 0.567 nan 8.150 nan 0.000 0.509 99 V N 1.871 121.800 119.914 0.023 0.000 2.694 99 V HA -0.049 4.071 4.120 0.000 0.000 0.306 99 V C 0.759 176.687 176.094 -0.276 0.000 1.054 99 V CA 0.674 62.651 62.300 -0.539 0.000 1.161 99 V CB -0.545 30.861 31.823 -0.695 0.000 0.916 99 V HN 0.968 nan 8.190 nan 0.000 0.490 100 Y N 2.789 122.762 120.300 -0.545 0.000 2.664 100 Y HA 0.327 4.877 4.550 0.000 0.000 0.278 100 Y C 1.206 176.955 175.900 -0.251 0.000 1.130 100 Y CA 0.622 58.560 58.100 -0.270 0.000 1.260 100 Y CB 0.725 39.101 38.460 -0.140 0.000 1.369 100 Y HN 0.851 nan 8.280 nan 0.000 0.499 101 S N 0.185 115.682 115.700 -0.338 0.000 2.550 101 S HA 0.554 5.024 4.470 0.000 0.000 0.270 101 S C -1.501 172.932 174.600 -0.277 0.000 1.145 101 S CA -0.928 57.081 58.200 -0.318 0.000 0.852 101 S CB 2.647 65.688 63.200 -0.264 0.000 1.119 101 S HN 0.190 nan 8.310 nan 0.000 0.465 102 K N 0.728 121.015 120.400 -0.188 0.000 2.550 102 K HA 0.375 4.695 4.320 0.000 0.000 0.252 102 K C -0.990 175.564 176.600 -0.076 0.000 0.943 102 K CA -0.436 55.786 56.287 -0.108 0.000 0.806 102 K CB 1.445 33.912 32.500 -0.055 0.000 1.289 102 K HN 0.764 nan 8.250 nan 0.000 0.435 103 D N 2.428 122.791 120.400 -0.061 0.000 2.392 103 D HA -0.007 4.633 4.640 0.000 0.000 0.206 103 D C -0.208 176.065 176.300 -0.045 0.000 1.046 103 D CA 0.208 54.164 54.000 -0.073 0.000 0.865 103 D CB -0.218 40.514 40.800 -0.112 0.000 0.969 103 D HN 0.804 nan 8.370 nan 0.000 0.509 104 N N -0.379 118.316 118.700 -0.008 0.000 2.693 104 N HA -0.257 4.483 4.740 0.000 0.000 0.249 104 N C 0.682 176.194 175.510 0.003 0.000 1.119 104 N CA 0.639 53.699 53.050 0.017 0.000 0.717 104 N CB -1.151 37.347 38.487 0.019 0.000 1.071 104 N HN 0.370 nan 8.380 nan 0.000 0.555 105 S N -0.505 115.180 115.700 -0.026 0.000 2.399 105 S HA -0.103 4.367 4.470 0.000 0.000 0.231 105 S C 1.550 176.142 174.600 -0.014 0.000 1.022 105 S CA 1.006 59.173 58.200 -0.056 0.000 0.983 105 S CB -0.093 63.033 63.200 -0.123 0.000 0.803 105 S HN 0.452 nan 8.310 nan 0.000 0.480 106 I N 1.270 121.866 120.570 0.043 0.000 2.406 106 I HA -0.045 4.125 4.170 0.000 0.000 0.249 106 I C 2.994 179.243 176.117 0.221 0.000 1.122 106 I CA 0.735 62.103 61.300 0.114 0.000 1.431 106 I CB -0.252 37.835 38.000 0.146 0.000 1.087 106 I HN 0.184 nan 8.210 nan 0.000 0.424 107 R N 1.012 121.609 120.500 0.162 0.000 2.080 107 R HA -0.131 4.209 4.340 0.000 0.000 0.236 107 R C 2.342 178.670 176.300 0.047 0.000 1.137 107 R CA 1.584 57.763 56.100 0.131 0.000 0.943 107 R CB -0.398 29.956 30.300 0.091 0.000 0.846 107 R HN 0.290 nan 8.270 nan 0.000 0.431 108 I N -0.069 120.511 120.570 0.017 0.000 2.286 108 I HA -0.185 3.985 4.170 0.000 0.000 0.248 108 I C 2.382 178.470 176.117 -0.049 0.000 1.115 108 I CA 1.453 62.737 61.300 -0.026 0.000 1.392 108 I CB -0.581 37.396 38.000 -0.039 0.000 1.065 108 I HN 0.351 nan 8.210 nan 0.000 0.418 109 G N -0.495 108.289 108.800 -0.026 0.000 2.559 109 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 109 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 109 G C 1.688 176.547 174.900 -0.068 0.000 1.126 109 G CA 0.883 45.955 45.100 -0.048 0.000 0.778 109 G HN 0.386 nan 8.290 nan 0.000 0.543 110 S N -0.218 115.394 115.700 -0.148 0.000 2.399 110 S HA -0.072 4.398 4.470 0.000 0.000 0.231 110 S C 2.079 176.492 174.600 -0.311 0.000 1.022 110 S CA 2.040 59.937 58.200 -0.504 0.000 0.983 110 S CB -0.115 62.690 63.200 -0.659 0.000 0.803 110 S HN 0.600 nan 8.310 nan 0.000 0.480 111 K N -0.766 119.523 120.400 -0.184 0.000 2.424 111 K HA 0.290 4.610 4.320 0.000 0.000 0.200 111 K C 1.090 177.633 176.600 -0.096 0.000 1.279 111 K CA 0.507 56.715 56.287 -0.131 0.000 0.918 111 K CB -0.160 32.277 32.500 -0.105 0.000 1.287 111 K HN 0.280 nan 8.250 nan 0.000 0.502 112 G N 0.659 109.406 108.800 -0.089 0.000 2.621 112 G HA2 0.102 4.062 3.960 0.000 0.000 0.271 112 G HA3 0.102 4.062 3.960 0.000 0.000 0.271 112 G C -0.937 173.898 174.900 -0.108 0.000 1.236 112 G CA -0.435 44.621 45.100 -0.073 0.000 0.958 112 G HN 0.268 nan 8.290 nan 0.000 0.512 113 D N 0.380 120.705 120.400 -0.126 0.000 2.500 113 D HA 0.343 4.983 4.640 0.000 0.000 0.219 113 D C -0.325 175.731 176.300 -0.406 0.000 1.137 113 D CA 0.089 53.938 54.000 -0.253 0.000 0.946 113 D CB 1.219 41.860 40.800 -0.265 0.000 1.022 113 D HN -0.008 nan 8.370 nan 0.000 0.518 114 V N 2.541 122.259 119.914 -0.327 0.000 2.495 114 V HA 0.341 4.461 4.120 0.000 0.000 0.298 114 V C 0.298 176.219 176.094 -0.289 0.000 1.031 114 V CA -0.921 61.188 62.300 -0.319 0.000 0.871 114 V CB 1.349 33.056 31.823 -0.194 0.000 0.988 114 V HN 0.277 nan 8.190 nan 0.000 0.432 115 F N 2.977 122.814 119.950 -0.189 0.000 2.563 115 F HA 0.176 4.703 4.527 0.000 0.000 0.363 115 F C 0.707 176.426 175.800 -0.135 0.000 1.123 115 F CA 0.229 58.149 58.000 -0.132 0.000 1.307 115 F CB 1.031 39.984 39.000 -0.079 0.000 1.115 115 F HN 0.386 nan 8.300 nan 0.000 0.592 116 V N 6.943 126.935 119.914 0.131 0.000 2.508 116 V HA 0.458 4.578 4.120 0.000 0.000 0.281 116 V C -0.279 175.877 176.094 0.104 0.000 1.041 116 V CA -0.197 62.140 62.300 0.062 0.000 1.016 116 V CB 0.040 31.887 31.823 0.040 0.000 0.984 116 V HN 0.642 nan 8.190 nan 0.000 0.478 117 I N 4.200 124.808 120.570 0.062 0.000 3.264 117 I HA 0.830 5.000 4.170 0.000 0.000 0.315 117 I C -0.489 175.660 176.117 0.054 0.000 1.154 117 I CA -1.226 60.112 61.300 0.064 0.000 0.962 117 I CB 2.414 40.418 38.000 0.007 0.000 1.265 117 I HN 0.648 nan 8.210 nan 0.000 0.463 118 R N 0.569 121.105 120.500 0.060 0.000 2.747 118 R HA 0.357 4.697 4.340 0.000 0.000 0.272 118 R C -1.297 175.029 176.300 0.043 0.000 1.032 118 R CA -0.913 55.199 56.100 0.020 0.000 0.896 118 R CB 1.555 31.846 30.300 -0.015 0.000 1.253 118 R HN 0.838 nan 8.270 nan 0.000 0.461 119 E N -0.341 119.857 120.200 -0.003 0.000 2.271 119 E HA -0.145 4.205 4.350 0.000 0.000 0.223 119 E C -2.583 174.100 176.600 0.137 0.000 1.223 119 E CA 0.425 56.895 56.400 0.115 0.000 0.704 119 E CB -1.307 28.509 29.700 0.193 0.000 1.194 119 E HN 0.230 nan 8.360 nan 0.000 0.375 120 P HA 0.466 nan 4.420 nan 0.000 0.276 120 P C -0.397 176.553 177.300 -0.583 0.000 1.244 120 P CA -0.328 62.653 63.100 -0.198 0.000 0.801 120 P CB 0.491 32.041 31.700 -0.250 0.000 1.006 121 F N -1.466 118.075 119.950 -0.682 0.000 2.693 121 F HA 0.658 5.185 4.527 0.000 0.000 0.309 121 F C -1.642 173.864 175.800 -0.490 0.000 1.129 121 F CA -1.327 56.038 58.000 -1.059 0.000 0.948 121 F CB 0.738 39.538 39.000 -0.333 0.000 1.315 121 F HN 0.042 nan 8.300 nan 0.000 0.447 122 I N 1.894 122.271 120.570 -0.322 0.000 2.493 122 I HA 0.649 4.819 4.170 0.000 0.000 0.298 122 I C -0.415 175.743 176.117 0.068 0.000 0.998 122 I CA -0.782 60.327 61.300 -0.319 0.000 1.137 122 I CB 1.955 39.403 38.000 -0.920 0.000 1.310 122 I HN 0.746 nan 8.210 nan 0.000 0.445 123 S N 3.867 119.698 115.700 0.218 0.000 2.541 123 S HA 0.628 5.098 4.470 0.000 0.000 0.271 123 S C -1.299 173.658 174.600 0.594 0.000 1.133 123 S CA -0.420 58.083 58.200 0.505 0.000 0.876 123 S CB 1.382 64.978 63.200 0.661 0.000 1.105 123 S HN 0.684 nan 8.310 nan 0.000 0.470 124 c N 2.615 121.532 118.600 0.528 0.000 2.614 124 c HA 0.910 5.480 4.570 0.000 0.000 0.320 124 c C 0.966 175.136 174.090 0.134 0.000 1.200 124 c CA -0.583 55.972 56.329 0.378 0.000 1.700 124 c CB 1.192 43.890 42.510 0.313 0.000 2.275 124 c HN 1.005 nan 8.230 nan 0.000 0.492 125 S N 0.753 116.408 115.700 -0.076 0.000 2.561 125 S HA 0.338 4.808 4.470 0.000 0.000 0.282 125 S C 0.900 175.416 174.600 -0.139 0.000 1.123 125 S CA -0.107 57.824 58.200 -0.448 0.000 1.011 125 S CB 0.000 62.533 63.200 -1.113 0.000 1.244 125 S HN 0.910 nan 8.310 nan 0.000 0.503 126 H N 0.015 118.903 119.070 -0.303 0.000 2.539 126 H HA 0.395 4.951 4.556 0.000 0.000 0.267 126 H C 1.071 176.349 175.328 -0.083 0.000 0.982 126 H CA 0.353 56.329 56.048 -0.120 0.000 1.146 126 H CB -0.429 29.288 29.762 -0.076 0.000 1.382 126 H HN 0.471 nan 8.280 nan 0.000 0.577 127 L N -0.080 120.854 121.223 -0.482 0.000 2.806 127 L HA 0.242 4.582 4.340 0.000 0.000 0.242 127 L C 0.299 177.084 176.870 -0.142 0.000 1.068 127 L CA 0.053 54.687 54.840 -0.343 0.000 0.923 127 L CB 0.633 42.407 42.059 -0.476 0.000 1.364 127 L HN 0.194 nan 8.230 nan 0.000 0.511 128 E N -1.119 119.028 120.200 -0.089 0.000 2.446 128 E HA 0.537 4.887 4.350 0.000 0.000 0.276 128 E C -1.592 175.086 176.600 0.131 0.000 0.969 128 E CA -0.871 55.548 56.400 0.031 0.000 0.800 128 E CB 2.294 32.026 29.700 0.052 0.000 1.341 128 E HN -0.143 nan 8.360 nan 0.000 0.460 129 c N 0.480 119.164 118.600 0.140 0.000 2.498 129 c HA 0.657 5.227 4.570 0.000 0.000 0.316 129 c C -0.572 173.560 174.090 0.069 0.000 1.209 129 c CA -0.484 55.951 56.329 0.178 0.000 1.518 129 c CB 0.800 43.438 42.510 0.213 0.000 2.147 129 c HN 0.616 nan 8.230 nan 0.000 0.483 130 R N 1.225 121.745 120.500 0.032 0.000 2.795 130 R HA 0.650 4.990 4.340 0.000 0.000 0.275 130 R C -1.043 175.076 176.300 -0.302 0.000 0.981 130 R CA -0.510 55.453 56.100 -0.228 0.000 0.917 130 R CB 1.990 31.971 30.300 -0.530 0.000 1.202 130 R HN 0.625 nan 8.270 nan 0.000 0.469 131 T N 2.540 116.870 114.554 -0.374 0.000 2.767 131 T HA 0.423 4.773 4.350 0.000 0.000 0.288 131 T C -0.569 173.816 174.700 -0.524 0.000 0.963 131 T CA -0.224 61.667 62.100 -0.348 0.000 1.019 131 T CB 0.234 68.978 68.868 -0.206 0.000 0.923 131 T HN 0.167 nan 8.240 nan 0.000 0.468 132 F N 3.298 122.804 119.950 -0.740 0.000 2.403 132 F HA 0.775 5.302 4.527 0.000 0.000 0.326 132 F C -0.012 175.403 175.800 -0.641 0.000 1.081 132 F CA -1.172 56.244 58.000 -0.973 0.000 1.041 132 F CB 1.104 39.202 39.000 -1.502 0.000 1.234 132 F HN 0.584 nan 8.300 nan 0.000 0.503 133 F N -0.878 118.882 119.950 -0.316 0.000 2.725 133 F HA 0.563 5.090 4.527 0.000 0.000 0.309 133 F C -2.133 173.592 175.800 -0.126 0.000 1.132 133 F CA -1.532 56.348 58.000 -0.199 0.000 0.957 133 F CB 0.919 39.791 39.000 -0.213 0.000 1.286 133 F HN 0.154 nan 8.300 nan 0.000 0.440 134 L N 3.207 124.504 121.223 0.123 0.000 2.259 134 L HA 0.432 4.772 4.340 0.000 0.000 0.288 134 L C 0.544 177.473 176.870 0.098 0.000 1.051 134 L CA -0.637 54.239 54.840 0.059 0.000 0.824 134 L CB 1.279 43.401 42.059 0.105 0.000 1.206 134 L HN 0.956 nan 8.230 nan 0.000 0.429 135 T N -0.536 114.029 114.554 0.018 0.000 2.701 135 T HA 0.063 4.413 4.350 0.000 0.000 0.303 135 T C 0.620 175.342 174.700 0.037 0.000 1.030 135 T CA -0.441 61.643 62.100 -0.027 0.000 1.010 135 T CB 1.128 69.771 68.868 -0.375 0.000 1.007 135 T HN 0.493 nan 8.240 nan 0.000 0.532 136 Q N -0.038 119.810 119.800 0.080 0.000 2.188 136 Q HA 0.233 4.573 4.340 0.000 0.000 0.212 136 Q C 1.353 177.436 176.000 0.138 0.000 0.846 136 Q CA 0.427 56.304 55.803 0.123 0.000 0.989 136 Q CB 0.464 29.282 28.738 0.133 0.000 1.114 136 Q HN 1.225 nan 8.270 nan 0.000 0.488 137 G N 1.264 110.125 108.800 0.102 0.000 2.305 137 G HA2 -0.205 3.755 3.960 0.000 0.000 0.287 137 G HA3 -0.205 3.755 3.960 0.000 0.000 0.287 137 G C 0.108 175.093 174.900 0.141 0.000 1.036 137 G CA 0.595 45.769 45.100 0.123 0.000 0.887 137 G HN 0.590 nan 8.290 nan 0.000 0.505 138 A N -1.288 121.665 122.820 0.221 0.000 2.599 138 A HA 0.864 5.184 4.320 0.000 0.000 0.290 138 A C -0.601 177.076 177.584 0.154 0.000 1.101 138 A CA -0.751 51.377 52.037 0.152 0.000 0.674 138 A CB 1.106 20.188 19.000 0.135 0.000 1.277 138 A HN 0.798 nan 8.150 nan 0.000 0.419 139 L N 0.652 121.890 121.223 0.025 0.000 2.330 139 L HA 0.508 4.848 4.340 0.000 0.000 0.271 139 L C -0.380 176.427 176.870 -0.106 0.000 1.013 139 L CA -0.847 53.945 54.840 -0.081 0.000 0.816 139 L CB 1.509 43.471 42.059 -0.163 0.000 1.287 139 L HN 0.669 nan 8.230 nan 0.000 0.435 140 L N 2.505 123.625 121.223 -0.173 0.000 2.514 140 L HA -0.023 4.317 4.340 0.000 0.000 0.280 140 L C 0.977 177.730 176.870 -0.196 0.000 1.223 140 L CA 0.379 55.049 54.840 -0.284 0.000 0.864 140 L CB -0.158 41.735 42.059 -0.276 0.000 1.118 140 L HN 0.766 nan 8.230 nan 0.000 0.494 141 N N 0.621 119.181 118.700 -0.234 0.000 2.782 141 N HA -0.200 4.540 4.740 0.000 0.000 0.251 141 N C -0.642 174.840 175.510 -0.047 0.000 1.101 141 N CA 1.162 54.168 53.050 -0.074 0.000 0.764 141 N CB -0.796 37.669 38.487 -0.036 0.000 1.122 141 N HN 0.838 nan 8.380 nan 0.000 0.561 142 D N -0.573 119.797 120.400 -0.049 0.000 2.419 142 D HA 0.353 4.993 4.640 0.000 0.000 0.234 142 D C 1.329 177.636 176.300 0.012 0.000 1.014 142 D CA -0.392 53.610 54.000 0.003 0.000 0.919 142 D CB 0.941 41.763 40.800 0.037 0.000 1.366 142 D HN 0.163 nan 8.370 nan 0.000 0.490 143 K N 1.062 121.452 120.400 -0.016 0.000 2.209 143 K HA -0.168 4.152 4.320 0.000 0.000 0.204 143 K C 0.957 177.477 176.600 -0.134 0.000 1.048 143 K CA 1.137 57.369 56.287 -0.092 0.000 0.940 143 K CB -0.204 32.191 32.500 -0.175 0.000 0.729 143 K HN 0.479 nan 8.250 nan 0.000 0.451 144 H N 1.161 120.236 119.070 0.007 0.000 2.559 144 H HA 0.005 4.561 4.556 0.000 0.000 0.273 144 H C 1.770 177.116 175.328 0.031 0.000 1.000 144 H CA 1.313 57.366 56.048 0.009 0.000 1.195 144 H CB 0.273 30.029 29.762 -0.011 0.000 1.368 144 H HN 0.510 nan 8.280 nan 0.000 0.592 145 S N -0.226 115.539 115.700 0.108 0.000 2.593 145 S HA -0.062 4.408 4.470 0.000 0.000 0.217 145 S C 0.697 175.390 174.600 0.154 0.000 0.966 145 S CA -0.476 57.791 58.200 0.112 0.000 0.914 145 S CB -0.271 62.945 63.200 0.026 0.000 0.776 145 S HN 0.324 nan 8.310 nan 0.000 0.523 146 N N 1.104 119.869 118.700 0.109 0.000 2.265 146 N HA 0.154 4.894 4.740 0.000 0.000 0.231 146 N C 0.993 176.561 175.510 0.096 0.000 1.266 146 N CA 0.724 53.832 53.050 0.097 0.000 0.862 146 N CB -0.078 38.434 38.487 0.041 0.000 1.100 146 N HN 0.440 nan 8.380 nan 0.000 0.439 147 G N 1.174 110.018 108.800 0.073 0.000 2.468 147 G HA2 -0.315 3.645 3.960 0.000 0.000 0.311 147 G HA3 -0.315 3.645 3.960 0.000 0.000 0.311 147 G C 0.766 175.706 174.900 0.067 0.000 0.942 147 G CA 1.215 46.347 45.100 0.053 0.000 0.893 147 G HN 0.798 nan 8.290 nan 0.000 0.513 148 T N -2.748 111.868 114.554 0.103 0.000 3.284 148 T HA 0.192 4.542 4.350 0.000 0.000 0.252 148 T C 2.016 176.759 174.700 0.073 0.000 1.144 148 T CA 0.708 62.873 62.100 0.109 0.000 1.021 148 T CB 0.286 69.249 68.868 0.158 0.000 0.984 148 T HN 0.410 nan 8.240 nan 0.000 0.545 149 V N 1.517 121.452 119.914 0.035 0.000 2.970 149 V HA -0.156 3.964 4.120 0.000 0.000 0.260 149 V C 2.633 178.731 176.094 0.006 0.000 1.100 149 V CA 1.188 63.489 62.300 0.002 0.000 1.122 149 V CB -0.982 30.823 31.823 -0.029 0.000 0.721 149 V HN 0.686 nan 8.190 nan 0.000 0.483 150 K N 0.335 120.743 120.400 0.015 0.000 2.015 150 K HA -0.287 4.033 4.320 0.000 0.000 0.216 150 K C 1.242 177.829 176.600 -0.021 0.000 1.052 150 K CA 2.060 58.345 56.287 -0.003 0.000 0.937 150 K CB -0.217 32.287 32.500 0.007 0.000 0.719 150 K HN 0.379 nan 8.250 nan 0.000 0.446 151 D N -0.805 119.592 120.400 -0.004 0.000 2.511 151 D HA -0.106 4.534 4.640 0.000 0.000 0.250 151 D C -0.522 175.751 176.300 -0.045 0.000 0.782 151 D CA 1.268 55.260 54.000 -0.013 0.000 1.711 151 D CB -0.607 40.165 40.800 -0.046 0.000 1.347 151 D HN 0.315 nan 8.370 nan 0.000 0.692 152 R N 0.693 121.082 120.500 -0.185 0.000 2.393 152 R HA 0.673 5.013 4.340 0.000 0.000 0.315 152 R C -0.415 175.770 176.300 -0.193 0.000 0.952 152 R CA -0.194 55.674 56.100 -0.386 0.000 0.842 152 R CB 2.233 31.932 30.300 -1.002 0.000 1.163 152 R HN 0.276 nan 8.270 nan 0.000 0.450 153 S N 1.313 117.012 115.700 -0.001 0.000 2.615 153 S HA 0.424 4.894 4.470 0.000 0.000 0.269 153 S C -2.539 172.101 174.600 0.067 0.000 1.161 153 S CA -1.215 56.994 58.200 0.015 0.000 0.817 153 S CB 2.115 65.340 63.200 0.042 0.000 1.131 153 S HN 0.253 nan 8.310 nan 0.000 0.467 154 P HA 0.147 nan 4.420 nan 0.000 0.233 154 P C 0.369 177.551 177.300 -0.197 0.000 1.167 154 P CA 0.990 63.982 63.100 -0.181 0.000 0.770 154 P CB -0.301 31.203 31.700 -0.326 0.000 0.837 155 H N -2.478 116.659 119.070 0.112 0.000 2.592 155 H HA 0.219 4.775 4.556 0.000 0.000 0.265 155 H C 0.865 176.246 175.328 0.087 0.000 0.955 155 H CA -0.454 55.647 56.048 0.087 0.000 1.175 155 H CB 0.090 29.898 29.762 0.076 0.000 1.433 155 H HN -0.136 nan 8.280 nan 0.000 0.537 156 R N 2.462 123.072 120.500 0.184 0.000 2.484 156 R HA 0.056 4.396 4.340 0.000 0.000 0.293 156 R C -0.286 176.066 176.300 0.087 0.000 1.023 156 R CA 0.352 56.541 56.100 0.148 0.000 1.037 156 R CB 0.137 30.567 30.300 0.217 0.000 0.951 156 R HN 0.312 nan 8.270 nan 0.000 0.418 157 T N 1.436 116.001 114.554 0.019 0.000 2.900 157 T HA 0.438 4.788 4.350 0.000 0.000 0.295 157 T C -0.935 173.646 174.700 -0.198 0.000 1.044 157 T CA -1.061 61.010 62.100 -0.048 0.000 0.995 157 T CB 1.293 70.210 68.868 0.082 0.000 1.072 157 T HN 0.333 nan 8.240 nan 0.000 0.473 158 L N 3.395 124.433 121.223 -0.309 0.000 2.281 158 L HA 0.666 5.006 4.340 0.000 0.000 0.285 158 L C -0.631 175.867 176.870 -0.620 0.000 1.074 158 L CA -0.077 54.530 54.840 -0.388 0.000 0.817 158 L CB -0.099 41.791 42.059 -0.283 0.000 1.168 158 L HN 0.809 nan 8.230 nan 0.000 0.434 159 M N 3.462 122.559 119.600 -0.838 0.000 2.691 159 M HA 0.657 5.137 4.480 0.000 0.000 0.293 159 M C -0.426 175.025 176.300 -1.415 0.000 1.259 159 M CA -0.710 54.010 55.300 -0.966 0.000 0.827 159 M CB 2.459 34.599 32.600 -0.766 0.000 1.753 159 M HN 0.650 nan 8.290 nan 0.000 0.465 160 S N 0.149 115.221 115.700 -1.047 0.000 2.588 160 S HA 0.912 5.382 4.470 0.000 0.000 0.275 160 S C -0.890 173.439 174.600 -0.452 0.000 1.130 160 S CA -0.760 56.808 58.200 -1.054 0.000 0.855 160 S CB 1.855 64.059 63.200 -1.661 0.000 1.116 160 S HN 1.127 nan 8.310 nan 0.000 0.472 161 C N -1.284 117.859 119.300 -0.261 0.000 3.318 161 C HA 0.867 5.327 4.460 0.000 0.000 0.322 161 C C -3.237 171.637 174.990 -0.194 0.000 1.398 161 C CA -1.949 56.983 59.018 -0.144 0.000 1.339 161 C CB 0.479 28.226 27.740 0.011 0.000 1.668 161 C HN 0.673 nan 8.230 nan 0.000 0.462 162 P HA 0.260 nan 4.420 nan 0.000 0.269 162 P C 0.093 177.313 177.300 -0.133 0.000 1.209 162 P CA 0.080 63.102 63.100 -0.129 0.000 0.776 162 P CB 0.367 32.012 31.700 -0.091 0.000 0.876 163 V N -0.004 119.834 119.914 -0.128 0.000 2.694 163 V HA 0.324 4.444 4.120 0.000 0.000 0.306 163 V C 1.525 177.525 176.094 -0.157 0.000 1.054 163 V CA 0.601 62.815 62.300 -0.143 0.000 1.161 163 V CB -0.856 30.899 31.823 -0.113 0.000 0.916 163 V HN 0.994 nan 8.190 nan 0.000 0.490 164 G N 2.372 111.076 108.800 -0.159 0.000 2.217 164 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 164 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 164 G C 0.000 174.823 174.900 -0.128 0.000 0.990 164 G CA 0.336 45.344 45.100 -0.153 0.000 0.627 164 G HN 0.917 nan 8.290 nan 0.000 0.522 165 E N 0.688 120.812 120.200 -0.127 0.000 2.277 165 E HA 0.605 4.955 4.350 0.000 0.000 0.274 165 E C 0.631 177.147 176.600 -0.140 0.000 1.022 165 E CA -0.181 56.151 56.400 -0.112 0.000 0.853 165 E CB 1.352 30.996 29.700 -0.093 0.000 1.086 165 E HN 0.646 nan 8.360 nan 0.000 0.397 166 A N 4.369 127.112 122.820 -0.128 0.000 2.520 166 A HA 0.159 4.479 4.320 0.000 0.000 0.245 166 A C -2.036 175.428 177.584 -0.200 0.000 1.072 166 A CA -1.085 50.855 52.037 -0.162 0.000 0.761 166 A CB -0.363 18.561 19.000 -0.126 0.000 1.004 166 A HN 0.338 nan 8.150 nan 0.000 0.499 167 P HA 0.108 nan 4.420 nan 0.000 0.270 167 P C 0.029 177.237 177.300 -0.153 0.000 1.242 167 P CA 0.414 63.313 63.100 -0.336 0.000 0.768 167 P CB 1.422 32.523 31.700 -0.998 0.000 0.820 168 S N 3.478 119.111 115.700 -0.112 0.000 4.341 168 S HA 0.214 4.684 4.470 0.000 0.000 0.220 168 S C 0.614 174.977 174.600 -0.395 0.000 1.133 168 S CA -0.236 57.714 58.200 -0.417 0.000 1.679 168 S CB -0.732 62.250 63.200 -0.363 0.000 1.237 168 S HN 0.410 nan 8.310 nan 0.000 0.744 169 Y N 2.200 122.464 120.300 -0.060 0.000 4.839 169 Y HA -0.294 4.256 4.550 0.000 0.000 0.211 169 Y C 1.276 177.166 175.900 -0.017 0.000 0.979 169 Y CA 1.216 59.294 58.100 -0.037 0.000 1.868 169 Y CB -1.540 36.883 38.460 -0.062 0.000 1.589 169 Y HN 0.697 nan 8.280 nan 0.000 0.537 170 N N -1.755 116.995 118.700 0.084 0.000 2.082 170 N HA 0.079 4.820 4.740 0.000 0.000 0.228 170 N C -0.641 174.900 175.510 0.051 0.000 1.341 170 N CA 0.254 53.336 53.050 0.054 0.000 0.873 170 N CB 0.214 38.714 38.487 0.021 0.000 1.137 170 N HN 0.040 nan 8.380 nan 0.000 0.505 171 S N 0.967 116.731 115.700 0.108 0.000 2.480 171 S HA 0.319 4.789 4.470 0.000 0.000 0.286 171 S C -0.211 174.420 174.600 0.052 0.000 1.180 171 S CA -0.746 57.531 58.200 0.129 0.000 1.075 171 S CB 2.043 65.454 63.200 0.353 0.000 0.996 171 S HN 0.227 nan 8.310 nan 0.000 0.487 172 R N 2.318 122.778 120.500 -0.068 0.000 2.308 172 R HA 0.247 4.587 4.340 0.000 0.000 0.305 172 R C -0.818 175.415 176.300 -0.111 0.000 1.053 172 R CA -0.468 55.584 56.100 -0.080 0.000 0.957 172 R CB 0.328 30.531 30.300 -0.163 0.000 1.022 172 R HN 0.604 nan 8.270 nan 0.000 0.461 173 F N 4.227 124.099 119.950 -0.130 0.000 2.495 173 F HA 0.066 4.593 4.527 0.000 0.000 0.365 173 F C 0.681 176.393 175.800 -0.148 0.000 1.090 173 F CA 0.394 58.306 58.000 -0.147 0.000 1.235 173 F CB 0.921 39.868 39.000 -0.088 0.000 1.119 173 F HN 0.645 nan 8.300 nan 0.000 0.562 174 E N 2.400 121.929 120.200 -1.117 0.000 2.279 174 E HA 0.173 4.523 4.350 0.000 0.000 0.199 174 E C -0.148 175.946 176.600 -0.844 0.000 0.893 174 E CA 0.268 56.231 56.400 -0.729 0.000 0.978 174 E CB 0.658 30.101 29.700 -0.429 0.000 0.964 174 E HN 0.489 nan 8.360 nan 0.000 0.486 175 S N -0.273 114.728 115.700 -1.165 0.000 2.565 175 S HA 0.313 4.783 4.470 0.000 0.000 0.274 175 S C -1.255 173.143 174.600 -0.335 0.000 1.144 175 S CA -0.617 57.273 58.200 -0.516 0.000 0.849 175 S CB 1.719 64.756 63.200 -0.272 0.000 1.103 175 S HN -0.067 nan 8.310 nan 0.000 0.455 176 V N 2.411 122.333 119.914 0.014 0.000 2.488 176 V HA 0.766 4.886 4.120 0.000 0.000 0.277 176 V C 0.376 176.404 176.094 -0.109 0.000 1.046 176 V CA 0.365 62.688 62.300 0.037 0.000 0.986 176 V CB 0.294 32.170 31.823 0.087 0.000 0.989 176 V HN 1.040 nan 8.190 nan 0.000 0.475 177 A N 5.342 128.088 122.820 -0.124 0.000 2.582 177 A HA 0.591 4.911 4.320 0.000 0.000 0.297 177 A C -0.425 177.104 177.584 -0.092 0.000 1.059 177 A CA -0.693 51.204 52.037 -0.233 0.000 0.705 177 A CB 1.045 19.919 19.000 -0.209 0.000 1.279 177 A HN 1.012 nan 8.150 nan 0.000 0.404 178 W N 1.210 122.514 121.300 0.006 0.000 2.862 178 W HA 0.562 5.222 4.660 0.000 0.000 0.376 178 W C -0.029 176.515 176.519 0.042 0.000 1.028 178 W CA 0.299 57.657 57.345 0.022 0.000 1.757 178 W CB 0.201 29.673 29.460 0.019 0.000 1.128 178 W HN 0.966 nan 8.180 nan 0.000 0.566 179 S N 0.940 116.700 115.700 0.099 0.000 2.535 179 S HA 0.710 5.180 4.470 0.000 0.000 0.272 179 S C -1.220 173.372 174.600 -0.014 0.000 1.149 179 S CA 0.021 58.304 58.200 0.139 0.000 0.888 179 S CB 1.328 64.668 63.200 0.235 0.000 1.110 179 S HN 0.422 nan 8.310 nan 0.000 0.463 180 A N 2.018 124.862 122.820 0.041 0.000 2.599 180 A HA 0.947 5.267 4.320 0.000 0.000 0.290 180 A C -0.620 176.939 177.584 -0.042 0.000 1.101 180 A CA -0.371 51.668 52.037 0.003 0.000 0.674 180 A CB 1.368 20.403 19.000 0.057 0.000 1.277 180 A HN 1.423 nan 8.150 nan 0.000 0.419 181 S N -1.183 114.475 115.700 -0.069 0.000 2.596 181 S HA 0.925 5.395 4.470 0.000 0.000 0.270 181 S C -1.155 173.402 174.600 -0.072 0.000 1.155 181 S CA 0.308 58.396 58.200 -0.187 0.000 0.827 181 S CB 1.663 64.785 63.200 -0.130 0.000 1.130 181 S HN 2.598 nan 8.310 nan 0.000 0.467 182 A N 0.618 123.395 122.820 -0.072 0.000 2.605 182 A HA 0.809 5.129 4.320 0.000 0.000 0.294 182 A C -0.846 176.810 177.584 0.119 0.000 1.062 182 A CA -0.223 51.760 52.037 -0.091 0.000 0.682 182 A CB 0.433 19.022 19.000 -0.684 0.000 1.278 182 A HN 2.207 nan 8.150 nan 0.000 0.410 183 c N -0.482 118.294 118.600 0.293 0.000 3.303 183 c HA 0.820 5.390 4.570 0.000 0.000 0.340 183 c C -0.836 173.402 174.090 0.246 0.000 1.274 183 c CA -0.766 55.784 56.329 0.368 0.000 1.234 183 c CB 0.485 43.138 42.510 0.238 0.000 1.532 183 c HN 1.352 nan 8.230 nan 0.000 0.483 184 H N 0.731 119.695 119.070 -0.176 0.000 2.466 184 H HA 0.552 5.108 4.556 0.000 0.000 0.338 184 H C 0.523 175.733 175.328 -0.196 0.000 1.091 184 H CA 0.090 55.831 56.048 -0.512 0.000 1.207 184 H CB 1.455 30.476 29.762 -1.236 0.000 1.466 184 H HN 0.835 nan 8.280 nan 0.000 0.493 185 D N 2.648 122.929 120.400 -0.199 0.000 2.349 185 D HA 0.135 4.775 4.640 0.000 0.000 0.214 185 D C 1.436 177.742 176.300 0.010 0.000 1.063 185 D CA 0.593 54.578 54.000 -0.024 0.000 0.847 185 D CB 0.365 41.170 40.800 0.009 0.000 0.933 185 D HN 0.869 nan 8.370 nan 0.000 0.513 186 G N -0.802 108.082 108.800 0.141 0.000 2.259 186 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 186 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 186 G C 1.169 175.976 174.900 -0.156 0.000 1.001 186 G CA 0.456 45.551 45.100 -0.007 0.000 0.627 186 G HN 0.393 nan 8.290 nan 0.000 0.501 187 T N 0.060 114.528 114.554 -0.143 0.000 3.111 187 T HA 0.506 4.856 4.350 0.000 0.000 0.236 187 T C 0.966 175.511 174.700 -0.258 0.000 0.984 187 T CA 1.692 63.721 62.100 -0.118 0.000 1.195 187 T CB 0.207 69.058 68.868 -0.029 0.000 0.929 187 T HN 1.301 nan 8.240 nan 0.000 0.431 188 S N -1.034 114.224 115.700 -0.736 0.000 2.656 188 S HA 0.557 5.027 4.470 0.000 0.000 0.273 188 S C -1.957 171.968 174.600 -1.125 0.000 1.168 188 S CA -1.287 56.369 58.200 -0.906 0.000 0.817 188 S CB 0.807 63.640 63.200 -0.611 0.000 1.146 188 S HN 0.405 nan 8.310 nan 0.000 0.475 189 W N 1.041 122.048 121.300 -0.488 0.000 2.216 189 W HA 0.524 5.184 4.660 0.000 0.000 0.326 189 W C -0.111 176.288 176.519 -0.200 0.000 1.319 189 W CA -0.173 57.057 57.345 -0.192 0.000 1.213 189 W CB 0.638 30.134 29.460 0.060 0.000 1.171 189 W HN 0.541 nan 8.180 nan 0.000 0.557 190 L N 5.040 126.401 121.223 0.230 0.000 2.287 190 L HA 0.613 4.953 4.340 0.000 0.000 0.287 190 L C 0.081 177.047 176.870 0.160 0.000 1.022 190 L CA -0.182 54.779 54.840 0.202 0.000 0.814 190 L CB 0.908 43.081 42.059 0.189 0.000 1.217 190 L HN 0.383 nan 8.230 nan 0.000 0.420 191 T N 2.959 117.565 114.554 0.087 0.000 2.856 191 T HA 0.741 5.091 4.350 0.000 0.000 0.283 191 T C -0.254 174.428 174.700 -0.029 0.000 1.008 191 T CA -0.536 61.563 62.100 -0.002 0.000 0.997 191 T CB 1.292 70.139 68.868 -0.035 0.000 0.992 191 T HN 0.491 nan 8.240 nan 0.000 0.454 192 I N 1.931 122.465 120.570 -0.060 0.000 2.439 192 I HA 0.576 4.746 4.170 0.000 0.000 0.283 192 I C 0.334 176.385 176.117 -0.109 0.000 1.023 192 I CA -0.801 60.448 61.300 -0.085 0.000 1.100 192 I CB 1.828 39.776 38.000 -0.086 0.000 1.238 192 I HN 0.979 nan 8.210 nan 0.000 0.445 193 G N 7.205 115.922 108.800 -0.139 0.000 2.544 193 G HA2 0.743 4.703 3.960 0.000 0.000 0.313 193 G HA3 0.743 4.703 3.960 0.000 0.000 0.313 193 G C -0.889 173.856 174.900 -0.258 0.000 1.316 193 G CA -0.394 44.595 45.100 -0.185 0.000 0.944 193 G HN 0.451 nan 8.290 nan 0.000 0.489 194 I N 1.872 122.211 120.570 -0.385 0.000 2.336 194 I HA 0.520 4.690 4.170 0.000 0.000 0.292 194 I C 0.375 175.885 176.117 -1.010 0.000 0.991 194 I CA -0.241 60.699 61.300 -0.600 0.000 1.227 194 I CB 1.882 39.484 38.000 -0.663 0.000 1.366 194 I HN 0.470 nan 8.210 nan 0.000 0.466 195 S N 3.274 118.529 115.700 -0.742 0.000 2.794 195 S HA 0.964 5.434 4.470 0.000 0.000 0.299 195 S C -0.359 174.128 174.600 -0.188 0.000 1.179 195 S CA 0.175 57.981 58.200 -0.656 0.000 0.838 195 S CB 1.765 64.792 63.200 -0.288 0.000 1.206 195 S HN 1.139 nan 8.310 nan 0.000 0.523 196 G N 1.370 110.246 108.800 0.127 0.000 2.566 196 G HA2 0.008 3.968 3.960 0.000 0.000 0.599 196 G HA3 0.008 3.968 3.960 0.000 0.000 0.599 196 G C -3.409 171.695 174.900 0.340 0.000 1.292 196 G CA -0.589 44.621 45.100 0.183 0.000 0.922 196 G HN 0.683 nan 8.290 nan 0.000 0.514 197 P HA 0.354 nan 4.420 nan 0.000 0.274 197 P C 0.246 177.632 177.300 0.144 0.000 1.231 197 P CA -0.290 62.888 63.100 0.130 0.000 0.790 197 P CB 0.565 32.305 31.700 0.067 0.000 0.951 198 D N 0.884 121.305 120.400 0.035 0.000 2.182 198 D HA -0.163 4.477 4.640 0.000 0.000 0.201 198 D C 1.183 177.494 176.300 0.019 0.000 0.986 198 D CA 1.522 55.518 54.000 -0.007 0.000 0.847 198 D CB -0.519 40.225 40.800 -0.093 0.000 0.942 198 D HN 0.515 nan 8.370 nan 0.000 0.467 199 N N -0.647 118.061 118.700 0.013 0.000 2.322 199 N HA 0.105 4.845 4.740 0.000 0.000 0.194 199 N C 0.758 176.276 175.510 0.013 0.000 1.126 199 N CA 0.415 53.465 53.050 -0.001 0.000 0.845 199 N CB 0.470 38.952 38.487 -0.009 0.000 0.976 199 N HN 0.078 nan 8.380 nan 0.000 0.475 200 G N -1.241 107.584 108.800 0.042 0.000 5.569 200 G HA2 0.488 4.448 3.960 0.000 0.000 0.192 200 G HA3 0.488 4.448 3.960 0.000 0.000 0.192 200 G C -0.266 174.674 174.900 0.066 0.000 0.708 200 G CA -0.087 45.039 45.100 0.043 0.000 0.628 200 G HN 0.480 nan 8.290 nan 0.000 0.345 201 A N -0.041 122.843 122.820 0.107 0.000 2.507 201 A HA 0.633 4.953 4.320 0.000 0.000 0.235 201 A C 0.349 177.938 177.584 0.009 0.000 1.070 201 A CA 0.352 52.454 52.037 0.109 0.000 0.768 201 A CB 1.182 20.314 19.000 0.221 0.000 1.011 201 A HN 1.561 nan 8.150 nan 0.000 0.502 202 V N 0.890 120.769 119.914 -0.058 0.000 2.638 202 V HA 0.725 4.845 4.120 0.000 0.000 0.306 202 V C 0.098 176.109 176.094 -0.139 0.000 1.052 202 V CA -0.129 62.132 62.300 -0.066 0.000 0.885 202 V CB 1.448 33.251 31.823 -0.034 0.000 0.999 202 V HN 1.676 nan 8.190 nan 0.000 0.424 203 A N 6.114 128.859 122.820 -0.126 0.000 2.309 203 A HA 0.688 5.008 4.320 0.000 0.000 0.290 203 A C -0.287 177.220 177.584 -0.129 0.000 1.206 203 A CA -0.344 51.597 52.037 -0.160 0.000 0.850 203 A CB 0.613 19.511 19.000 -0.170 0.000 1.118 203 A HN 1.253 nan 8.150 nan 0.000 0.523 204 V N 4.996 124.835 119.914 -0.125 0.000 2.406 204 V HA 0.236 4.356 4.120 0.000 0.000 0.272 204 V C 0.096 176.142 176.094 -0.080 0.000 1.043 204 V CA -0.177 62.071 62.300 -0.087 0.000 0.915 204 V CB 0.739 32.521 31.823 -0.069 0.000 0.988 204 V HN 0.699 nan 8.190 nan 0.000 0.466 205 L N 5.594 126.778 121.223 -0.064 0.000 2.289 205 L HA 0.610 4.950 4.340 0.000 0.000 0.285 205 L C -0.020 176.851 176.870 0.002 0.000 1.049 205 L CA -0.555 54.260 54.840 -0.042 0.000 0.804 205 L CB 1.116 43.142 42.059 -0.055 0.000 1.195 205 L HN 0.553 nan 8.230 nan 0.000 0.428 206 K N 3.121 123.540 120.400 0.031 0.000 2.345 206 K HA 0.410 4.730 4.320 0.000 0.000 0.255 206 K C -1.578 175.112 176.600 0.149 0.000 0.934 206 K CA -0.697 55.633 56.287 0.072 0.000 0.801 206 K CB 2.738 35.264 32.500 0.042 0.000 1.137 206 K HN 0.390 nan 8.250 nan 0.000 0.424 207 Y N 2.892 123.200 120.300 0.014 0.000 2.334 207 Y HA 0.090 4.640 4.550 0.000 0.000 0.336 207 Y C 0.281 176.206 175.900 0.042 0.000 0.960 207 Y CA -0.247 57.864 58.100 0.019 0.000 1.164 207 Y CB 0.836 39.289 38.460 -0.011 0.000 1.155 207 Y HN 0.831 nan 8.280 nan 0.000 0.478 208 N N 4.110 122.691 118.700 -0.197 0.000 2.735 208 N HA -0.215 4.525 4.740 0.000 0.000 0.248 208 N C 0.709 176.232 175.510 0.021 0.000 1.083 208 N CA 1.685 54.676 53.050 -0.097 0.000 0.703 208 N CB -1.182 37.218 38.487 -0.145 0.000 1.005 208 N HN 1.318 nan 8.380 nan 0.000 0.550 209 G N -1.161 107.667 108.800 0.047 0.000 2.234 209 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 209 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 209 G C 0.311 175.250 174.900 0.064 0.000 0.987 209 G CA 0.501 45.635 45.100 0.056 0.000 0.625 209 G HN 1.150 nan 8.290 nan 0.000 0.532 210 I N -0.377 120.235 120.570 0.071 0.000 2.359 210 I HA 0.678 4.848 4.170 0.000 0.000 0.294 210 I C 0.674 176.832 176.117 0.069 0.000 0.987 210 I CA -1.377 59.963 61.300 0.067 0.000 1.225 210 I CB 1.093 39.132 38.000 0.064 0.000 1.366 210 I HN 0.033 nan 8.210 nan 0.000 0.466 211 I N 5.987 126.586 120.570 0.049 0.000 2.752 211 I HA -0.054 4.116 4.170 0.000 0.000 0.289 211 I C 1.280 177.416 176.117 0.031 0.000 1.197 211 I CA 0.573 61.894 61.300 0.034 0.000 1.432 211 I CB 0.914 38.925 38.000 0.020 0.000 1.359 211 I HN 0.844 nan 8.210 nan 0.000 0.571 212 T N -0.519 114.048 114.554 0.022 0.000 2.986 212 T HA 0.259 4.609 4.350 0.000 0.000 0.264 212 T C 0.063 174.750 174.700 -0.021 0.000 0.964 212 T CA -0.283 61.821 62.100 0.005 0.000 0.895 212 T CB 0.539 69.412 68.868 0.008 0.000 1.163 212 T HN 0.607 nan 8.240 nan 0.000 0.517 213 D N -0.771 119.614 120.400 -0.024 0.000 2.764 213 D HA 0.489 5.129 4.640 0.000 0.000 0.293 213 D C -1.755 174.518 176.300 -0.046 0.000 1.287 213 D CA -0.095 53.882 54.000 -0.038 0.000 0.768 213 D CB 1.794 42.562 40.800 -0.054 0.000 1.288 213 D HN -0.014 nan 8.370 nan 0.000 0.426 214 T N 0.673 115.197 114.554 -0.050 0.000 2.923 214 T HA 0.676 5.026 4.350 0.000 0.000 0.311 214 T C -0.955 173.711 174.700 -0.057 0.000 1.183 214 T CA -0.380 61.687 62.100 -0.054 0.000 1.020 214 T CB 0.918 69.767 68.868 -0.032 0.000 1.165 214 T HN 0.244 nan 8.240 nan 0.000 0.482 215 I N 3.536 124.064 120.570 -0.070 0.000 2.468 215 I HA 0.356 4.526 4.170 0.000 0.000 0.285 215 I C -0.228 175.906 176.117 0.029 0.000 1.039 215 I CA -1.005 60.271 61.300 -0.041 0.000 1.074 215 I CB 1.896 39.790 38.000 -0.177 0.000 1.228 215 I HN 0.481 nan 8.210 nan 0.000 0.436 216 K N 3.741 124.195 120.400 0.091 0.000 2.143 216 K HA 0.451 4.771 4.320 0.000 0.000 0.272 216 K C 0.181 176.905 176.600 0.206 0.000 1.001 216 K CA -0.591 55.760 56.287 0.106 0.000 0.915 216 K CB 1.619 34.172 32.500 0.087 0.000 1.047 216 K HN 0.416 nan 8.250 nan 0.000 0.458 217 S N 2.197 117.963 115.700 0.110 0.000 2.784 217 S HA -0.102 4.369 4.470 0.000 0.000 0.322 217 S C 0.201 174.857 174.600 0.093 0.000 1.234 217 S CA -0.236 57.970 58.200 0.011 0.000 1.064 217 S CB -0.148 63.023 63.200 -0.049 0.000 0.787 217 S HN 0.825 nan 8.310 nan 0.000 0.506 218 W N 5.560 126.879 121.300 0.032 0.000 3.220 218 W HA 0.501 5.161 4.660 0.000 0.000 0.328 218 W C 1.082 177.602 176.519 0.001 0.000 1.205 218 W CA -0.644 56.711 57.345 0.017 0.000 1.773 218 W CB 0.239 29.712 29.460 0.021 0.000 1.086 218 W HN 0.494 nan 8.180 nan 0.000 0.622 219 R N 0.984 121.257 120.500 -0.379 0.000 2.531 219 R HA 0.067 4.407 4.340 0.000 0.000 0.316 219 R C 0.056 176.248 176.300 -0.180 0.000 0.955 219 R CA 0.004 55.946 56.100 -0.263 0.000 1.120 219 R CB -0.669 29.397 30.300 -0.390 0.000 1.361 219 R HN 0.105 nan 8.270 nan 0.000 0.534 220 N N 1.617 120.226 118.700 -0.152 0.000 2.725 220 N HA -0.208 4.532 4.740 0.000 0.000 0.249 220 N C -0.515 174.940 175.510 -0.092 0.000 1.103 220 N CA 0.937 53.936 53.050 -0.086 0.000 0.707 220 N CB -1.326 37.133 38.487 -0.048 0.000 1.043 220 N HN 0.231 nan 8.380 nan 0.000 0.553 221 N N 0.686 119.305 118.700 -0.135 0.000 2.726 221 N HA 0.307 5.047 4.740 0.000 0.000 0.253 221 N C -0.282 175.175 175.510 -0.089 0.000 1.530 221 N CA -0.374 52.611 53.050 -0.107 0.000 0.772 221 N CB -0.203 38.213 38.487 -0.117 0.000 1.220 221 N HN 0.276 nan 8.380 nan 0.000 0.508 222 I N 0.415 120.966 120.570 -0.031 0.000 6.793 222 I HA -0.317 3.853 4.170 0.000 0.000 0.126 222 I C -0.130 176.049 176.117 0.103 0.000 1.828 222 I CA -0.071 61.260 61.300 0.053 0.000 2.046 222 I CB -0.923 37.064 38.000 -0.022 0.000 3.541 222 I HN 0.307 nan 8.210 nan 0.000 0.172 223 L N 5.348 126.611 121.223 0.067 0.000 2.615 223 L HA 0.156 4.496 4.340 0.000 0.000 0.284 223 L C 0.867 177.832 176.870 0.158 0.000 1.237 223 L CA 1.102 55.940 54.840 -0.004 0.000 0.905 223 L CB 0.143 42.177 42.059 -0.043 0.000 1.149 223 L HN 0.561 nan 8.230 nan 0.000 0.499 224 R N 2.392 122.967 120.500 0.125 0.000 2.716 224 R HA 0.698 5.038 4.340 0.000 0.000 0.271 224 R C -0.989 175.403 176.300 0.154 0.000 1.028 224 R CA -0.679 55.534 56.100 0.189 0.000 0.883 224 R CB 1.384 31.840 30.300 0.259 0.000 1.250 224 R HN 0.551 nan 8.270 nan 0.000 0.465 225 T N -1.288 113.350 114.554 0.140 0.000 2.565 225 T HA 0.181 4.531 4.350 0.000 0.000 0.266 225 T C 0.425 175.194 174.700 0.114 0.000 0.905 225 T CA -0.345 61.826 62.100 0.118 0.000 1.122 225 T CB 1.414 70.315 68.868 0.055 0.000 1.437 225 T HN 0.649 nan 8.240 nan 0.000 0.506 226 Q N 0.185 120.025 119.800 0.066 0.000 2.079 226 Q HA -0.026 4.314 4.340 0.000 0.000 0.200 226 Q C -0.100 175.935 176.000 0.059 0.000 0.974 226 Q CA 1.359 57.195 55.803 0.054 0.000 0.840 226 Q CB 0.021 28.761 28.738 0.003 0.000 0.898 226 Q HN 0.629 nan 8.270 nan 0.000 0.430 227 E N -0.050 120.148 120.200 -0.003 0.000 2.791 227 E HA -0.182 4.168 4.350 0.000 0.000 0.271 227 E C -0.398 176.151 176.600 -0.085 0.000 1.044 227 E CA 1.185 57.620 56.400 0.058 0.000 0.814 227 E CB -2.205 27.704 29.700 0.349 0.000 1.400 227 E HN 0.435 nan 8.360 nan 0.000 0.423 228 S N -1.402 113.987 115.700 -0.519 0.000 2.636 228 S HA 0.413 4.883 4.470 0.000 0.000 0.268 228 S C -0.534 173.674 174.600 -0.653 0.000 1.159 228 S CA -0.532 57.343 58.200 -0.542 0.000 0.815 228 S CB 1.833 65.206 63.200 0.289 0.000 1.130 228 S HN 0.239 nan 8.310 nan 0.000 0.471 229 E N 0.489 120.622 120.200 -0.112 0.000 2.413 229 E HA 0.370 4.720 4.350 0.000 0.000 0.263 229 E C 0.695 177.366 176.600 0.117 0.000 1.015 229 E CA -0.678 55.786 56.400 0.107 0.000 0.916 229 E CB -0.125 29.819 29.700 0.407 0.000 0.947 229 E HN 0.820 nan 8.360 nan 0.000 0.440 230 c N 1.984 120.655 118.600 0.117 0.000 2.640 230 c HA 0.746 5.316 4.570 0.000 0.000 0.330 230 c C 0.583 174.812 174.090 0.231 0.000 1.416 230 c CA -0.419 56.011 56.329 0.169 0.000 2.396 230 c CB -0.189 42.410 42.510 0.147 0.000 2.330 230 c HN 0.838 nan 8.230 nan 0.000 0.704 231 A N -0.623 122.361 122.820 0.273 0.000 2.343 231 A HA 0.679 4.999 4.320 0.000 0.000 0.316 231 A C -0.720 177.070 177.584 0.345 0.000 1.104 231 A CA -0.318 51.888 52.037 0.282 0.000 0.768 231 A CB 0.575 19.708 19.000 0.222 0.000 1.213 231 A HN 1.049 nan 8.150 nan 0.000 0.456 232 c N 1.639 120.400 118.600 0.269 0.000 2.417 232 c HA 0.789 5.359 4.570 0.000 0.000 0.324 232 c C -0.211 174.021 174.090 0.236 0.000 1.240 232 c CA -0.426 56.052 56.329 0.248 0.000 1.632 232 c CB 0.909 43.512 42.510 0.156 0.000 2.241 232 c HN 0.661 nan 8.230 nan 0.000 0.499 233 V N 3.599 123.681 119.914 0.281 0.000 2.668 233 V HA 0.457 4.577 4.120 0.000 0.000 0.304 233 V C 0.126 176.325 176.094 0.175 0.000 1.071 233 V CA -0.451 61.976 62.300 0.211 0.000 0.894 233 V CB 1.692 33.644 31.823 0.215 0.000 1.008 233 V HN 0.955 nan 8.190 nan 0.000 0.425 234 N N 3.438 122.201 118.700 0.106 0.000 2.721 234 N HA -0.207 4.533 4.740 0.000 0.000 0.249 234 N C 1.030 176.576 175.510 0.060 0.000 1.072 234 N CA 1.992 55.087 53.050 0.076 0.000 0.710 234 N CB -0.986 37.550 38.487 0.082 0.000 0.993 234 N HN 1.954 nan 8.380 nan 0.000 0.547 235 G N -2.806 106.024 108.800 0.050 0.000 2.159 235 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 235 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 235 G C -0.060 174.827 174.900 -0.021 0.000 0.977 235 G CA 0.512 45.620 45.100 0.013 0.000 0.652 235 G HN 0.795 nan 8.290 nan 0.000 0.531 236 S N -0.863 114.834 115.700 -0.004 0.000 2.503 236 S HA 0.708 5.178 4.470 0.000 0.000 0.301 236 S C -0.024 174.432 174.600 -0.240 0.000 1.087 236 S CA -0.407 57.693 58.200 -0.167 0.000 1.042 236 S CB 2.346 65.434 63.200 -0.186 0.000 1.043 236 S HN 0.563 nan 8.310 nan 0.000 0.489 237 c N 2.663 121.009 118.600 -0.424 0.000 2.456 237 c HA 0.771 5.341 4.570 0.000 0.000 0.325 237 c C -0.911 172.894 174.090 -0.475 0.000 1.217 237 c CA -0.784 55.401 56.329 -0.241 0.000 1.687 237 c CB -0.084 42.398 42.510 -0.046 0.000 2.270 237 c HN 0.822 nan 8.230 nan 0.000 0.499 238 F N 0.955 121.004 119.950 0.165 0.000 2.540 238 F HA 0.703 5.230 4.527 0.000 0.000 0.317 238 F C 0.441 176.372 175.800 0.218 0.000 1.104 238 F CA -0.379 57.753 58.000 0.220 0.000 0.913 238 F CB 2.019 41.255 39.000 0.394 0.000 1.170 238 F HN 0.521 nan 8.300 nan 0.000 0.450 239 T N 1.236 116.010 114.554 0.367 0.000 2.812 239 T HA 0.828 5.178 4.350 0.000 0.000 0.294 239 T C -1.870 173.012 174.700 0.304 0.000 1.159 239 T CA -0.520 61.751 62.100 0.286 0.000 1.008 239 T CB 1.666 70.636 68.868 0.172 0.000 1.289 239 T HN 0.353 nan 8.240 nan 0.000 0.514 240 V N 2.617 122.686 119.914 0.259 0.000 2.709 240 V HA 0.663 4.783 4.120 0.000 0.000 0.308 240 V C -0.567 175.698 176.094 0.285 0.000 1.062 240 V CA -0.711 61.735 62.300 0.243 0.000 0.901 240 V CB 1.855 33.780 31.823 0.170 0.000 1.003 240 V HN 0.850 nan 8.190 nan 0.000 0.425 241 M N 2.408 122.244 119.600 0.394 0.000 2.572 241 M HA 0.609 5.089 4.480 0.000 0.000 0.299 241 M C -0.835 175.742 176.300 0.462 0.000 1.205 241 M CA -0.440 55.115 55.300 0.426 0.000 0.876 241 M CB 2.839 35.769 32.600 0.550 0.000 1.728 241 M HN 0.569 nan 8.290 nan 0.000 0.458 242 T N 0.457 115.199 114.554 0.314 0.000 2.876 242 T HA 0.524 4.874 4.350 0.000 0.000 0.289 242 T C -1.562 173.102 174.700 -0.061 0.000 1.014 242 T CA -0.562 61.674 62.100 0.227 0.000 0.986 242 T CB 1.826 70.843 68.868 0.249 0.000 1.021 242 T HN 0.542 nan 8.240 nan 0.000 0.458 243 D N 0.307 120.538 120.400 -0.283 0.000 2.964 243 D HA 0.638 5.278 4.640 0.000 0.000 0.234 243 D C -0.035 176.051 176.300 -0.356 0.000 1.223 243 D CA 0.416 54.107 54.000 -0.515 0.000 0.889 243 D CB 1.747 41.762 40.800 -1.309 0.000 1.609 243 D HN 0.964 nan 8.370 nan 0.000 0.523 244 G N 2.748 111.410 108.800 -0.229 0.000 2.331 244 G HA2 0.047 4.007 3.960 0.000 0.000 0.402 244 G HA3 0.047 4.007 3.960 0.000 0.000 0.402 244 G C -3.023 171.833 174.900 -0.074 0.000 1.275 244 G CA -0.997 44.006 45.100 -0.161 0.000 1.003 244 G HN 0.392 nan 8.290 nan 0.000 0.500 245 P HA 0.273 nan 4.420 nan 0.000 0.271 245 P C 0.949 178.284 177.300 0.057 0.000 1.216 245 P CA 0.451 63.520 63.100 -0.052 0.000 0.776 245 P CB 1.191 32.808 31.700 -0.138 0.000 0.881 246 S N 0.684 116.419 115.700 0.058 0.000 2.562 246 S HA -0.031 4.439 4.470 0.000 0.000 0.221 246 S C 1.259 175.792 174.600 -0.111 0.000 0.975 246 S CA 0.447 58.716 58.200 0.114 0.000 0.918 246 S CB -0.732 62.546 63.200 0.131 0.000 0.772 246 S HN 0.330 nan 8.310 nan 0.000 0.531 247 N N 1.429 120.034 118.700 -0.159 0.000 2.280 247 N HA 0.352 5.092 4.740 0.000 0.000 0.192 247 N C 0.420 175.599 175.510 -0.550 0.000 1.109 247 N CA 0.576 53.500 53.050 -0.211 0.000 0.855 247 N CB 0.845 39.251 38.487 -0.134 0.000 0.974 247 N HN 0.618 nan 8.380 nan 0.000 0.482 248 G N -1.215 107.012 108.800 -0.955 0.000 2.428 248 G HA2 0.094 4.054 3.960 0.000 0.000 0.305 248 G HA3 0.094 4.054 3.960 0.000 0.000 0.305 248 G C -1.635 172.395 174.900 -1.451 0.000 1.260 248 G CA -0.624 43.369 45.100 -1.846 0.000 0.853 248 G HN -0.072 nan 8.290 nan 0.000 0.480 249 Q N 0.345 119.385 119.800 -1.267 0.000 2.300 249 Q HA 0.512 4.852 4.340 0.000 0.000 0.280 249 Q C 0.302 176.178 176.000 -0.207 0.000 1.033 249 Q CA 0.691 56.226 55.803 -0.446 0.000 0.903 249 Q CB 1.165 29.794 28.738 -0.181 0.000 1.195 249 Q HN 0.927 nan 8.270 nan 0.000 0.386 250 A N 2.340 125.096 122.820 -0.106 0.000 2.475 250 A HA 0.668 4.988 4.320 0.000 0.000 0.281 250 A C -0.838 176.280 177.584 -0.777 0.000 1.263 250 A CA -0.496 51.355 52.037 -0.309 0.000 0.776 250 A CB 1.723 20.635 19.000 -0.146 0.000 1.347 250 A HN 0.555 nan 8.150 nan 0.000 0.443 251 S N -0.795 114.515 115.700 -0.650 0.000 2.451 251 S HA 0.712 5.182 4.470 0.000 0.000 0.301 251 S C -1.672 172.678 174.600 -0.416 0.000 1.116 251 S CA -0.322 57.569 58.200 -0.515 0.000 1.093 251 S CB 0.093 63.337 63.200 0.073 0.000 1.017 251 S HN 0.431 nan 8.310 nan 0.000 0.482 252 Y N 2.903 123.310 120.300 0.178 0.000 2.350 252 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 252 Y C 0.274 176.154 175.900 -0.033 0.000 0.961 252 Y CA -1.003 57.160 58.100 0.105 0.000 1.100 252 Y CB 1.528 39.988 38.460 0.001 0.000 1.179 252 Y HN 0.386 nan 8.280 nan 0.000 0.454 253 K N 3.863 124.326 120.400 0.104 0.000 2.375 253 K HA 0.637 4.957 4.320 0.000 0.000 0.249 253 K C -1.206 175.198 176.600 -0.328 0.000 0.942 253 K CA -0.824 55.282 56.287 -0.302 0.000 0.806 253 K CB 2.775 34.862 32.500 -0.688 0.000 1.227 253 K HN 0.615 nan 8.250 nan 0.000 0.430 254 I N 2.640 122.878 120.570 -0.554 0.000 2.359 254 I HA 0.348 4.518 4.170 0.000 0.000 0.294 254 I C -0.809 174.958 176.117 -0.584 0.000 0.987 254 I CA -0.677 60.338 61.300 -0.476 0.000 1.225 254 I CB 0.672 38.247 38.000 -0.707 0.000 1.366 254 I HN 0.339 nan 8.210 nan 0.000 0.466 255 F N 4.872 124.751 119.950 -0.119 0.000 2.482 255 F HA 0.453 4.980 4.527 0.000 0.000 0.331 255 F C 0.145 175.903 175.800 -0.070 0.000 1.115 255 F CA -0.763 57.179 58.000 -0.097 0.000 0.955 255 F CB 1.669 40.624 39.000 -0.075 0.000 1.136 255 F HN 0.291 nan 8.300 nan 0.000 0.452 256 K N 5.664 126.085 120.400 0.035 0.000 2.235 256 K HA 0.717 5.037 4.320 0.000 0.000 0.266 256 K C -1.107 175.376 176.600 -0.196 0.000 0.980 256 K CA -0.573 55.588 56.287 -0.210 0.000 0.849 256 K CB 0.917 33.353 32.500 -0.106 0.000 1.098 256 K HN 0.809 nan 8.250 nan 0.000 0.445 257 M N 1.754 121.169 119.600 -0.308 0.000 2.501 257 M HA 0.485 4.965 4.480 0.000 0.000 0.293 257 M C -1.428 174.733 176.300 -0.232 0.000 1.192 257 M CA -0.857 54.323 55.300 -0.200 0.000 0.886 257 M CB 2.296 34.819 32.600 -0.129 0.000 1.710 257 M HN 0.443 nan 8.290 nan 0.000 0.457 258 E N 1.076 121.155 120.200 -0.202 0.000 2.256 258 E HA 0.385 4.735 4.350 0.000 0.000 0.268 258 E C -1.202 175.200 176.600 -0.329 0.000 0.877 258 E CA -0.942 55.322 56.400 -0.226 0.000 0.757 258 E CB 2.244 31.840 29.700 -0.174 0.000 1.183 258 E HN 0.702 nan 8.360 nan 0.000 0.418 259 K N 1.371 121.440 120.400 -0.552 0.000 3.071 259 K HA -0.296 4.024 4.320 0.000 0.000 0.262 259 K C 0.669 176.799 176.600 -0.783 0.000 0.977 259 K CA 0.642 56.210 56.287 -1.198 0.000 0.721 259 K CB -1.578 30.434 32.500 -0.814 0.000 1.293 259 K HN 1.103 nan 8.250 nan 0.000 0.475 260 G N 0.208 108.782 108.800 -0.378 0.000 2.162 260 G HA2 -0.386 3.575 3.960 0.000 0.000 0.260 260 G HA3 -0.386 3.575 3.960 0.000 0.000 0.260 260 G C -0.060 174.775 174.900 -0.108 0.000 0.976 260 G CA 0.853 45.892 45.100 -0.103 0.000 0.655 260 G HN 0.436 nan 8.290 nan 0.000 0.533 261 K N 0.513 120.823 120.400 -0.150 0.000 2.244 261 K HA 0.595 4.915 4.320 0.000 0.000 0.260 261 K C 0.497 177.042 176.600 -0.093 0.000 0.951 261 K CA -0.831 55.392 56.287 -0.106 0.000 0.826 261 K CB 1.559 33.998 32.500 -0.102 0.000 1.108 261 K HN 0.013 nan 8.250 nan 0.000 0.433 262 V N 5.530 125.407 119.914 -0.061 0.000 2.485 262 V HA -0.039 4.081 4.120 0.000 0.000 0.287 262 V C 1.142 177.218 176.094 -0.031 0.000 1.022 262 V CA 0.082 62.369 62.300 -0.021 0.000 1.067 262 V CB 0.708 32.557 31.823 0.044 0.000 0.967 262 V HN 0.753 nan 8.190 nan 0.000 0.479 263 V N 1.725 121.612 119.914 -0.046 0.000 3.643 263 V HA 0.484 4.604 4.120 0.000 0.000 0.280 263 V C 0.374 176.446 176.094 -0.037 0.000 1.351 263 V CA 0.407 62.679 62.300 -0.047 0.000 1.073 263 V CB -0.265 31.520 31.823 -0.063 0.000 0.863 263 V HN 0.813 nan 8.190 nan 0.000 0.436 264 K N 0.542 120.922 120.400 -0.033 0.000 2.622 264 K HA 0.571 4.891 4.320 0.000 0.000 0.273 264 K C -1.267 175.277 176.600 -0.095 0.000 0.957 264 K CA 0.401 56.657 56.287 -0.052 0.000 0.861 264 K CB 2.127 34.605 32.500 -0.035 0.000 1.405 264 K HN 0.469 nan 8.250 nan 0.000 0.406 265 S N 0.662 116.251 115.700 -0.185 0.000 2.579 265 S HA 0.795 5.265 4.470 0.000 0.000 0.272 265 S C -1.505 172.865 174.600 -0.383 0.000 1.141 265 S CA -0.695 57.265 58.200 -0.400 0.000 0.843 265 S CB 2.087 64.917 63.200 -0.617 0.000 1.122 265 S HN 0.269 nan 8.310 nan 0.000 0.468 266 V N 1.353 120.974 119.914 -0.488 0.000 2.733 266 V HA 0.489 4.609 4.120 0.000 0.000 0.306 266 V C -0.629 175.198 176.094 -0.445 0.000 1.084 266 V CA -0.600 61.480 62.300 -0.366 0.000 0.905 266 V CB 1.741 33.417 31.823 -0.245 0.000 1.010 266 V HN 1.042 nan 8.190 nan 0.000 0.424 267 E N 4.318 124.309 120.200 -0.348 0.000 2.229 267 E HA 0.442 4.792 4.350 0.000 0.000 0.283 267 E C -0.723 175.724 176.600 -0.256 0.000 1.030 267 E CA -0.545 55.673 56.400 -0.304 0.000 0.836 267 E CB 0.933 30.492 29.700 -0.236 0.000 1.068 267 E HN 0.590 nan 8.360 nan 0.000 0.401 268 L N 3.970 125.015 121.223 -0.298 0.000 2.455 268 L HA 0.040 4.380 4.340 0.000 0.000 0.272 268 L C 0.368 177.221 176.870 -0.027 0.000 1.174 268 L CA 0.025 54.655 54.840 -0.350 0.000 0.869 268 L CB 0.286 42.146 42.059 -0.331 0.000 1.130 268 L HN 0.628 nan 8.230 nan 0.000 0.474 269 D N 3.743 124.206 120.400 0.104 0.000 2.517 269 D HA 0.339 4.979 4.640 0.000 0.000 0.220 269 D C -0.128 176.223 176.300 0.085 0.000 1.158 269 D CA -0.049 54.019 54.000 0.113 0.000 0.992 269 D CB 0.633 41.506 40.800 0.122 0.000 1.058 269 D HN 0.536 nan 8.370 nan 0.000 0.516 270 A N 4.630 127.517 122.820 0.111 0.000 3.297 270 A HA 0.369 4.689 4.320 0.000 0.000 0.304 270 A C -2.522 175.151 177.584 0.148 0.000 0.963 270 A CA -1.115 50.929 52.037 0.012 0.000 0.935 270 A CB 0.483 19.592 19.000 0.183 0.000 1.093 270 A HN 0.305 nan 8.150 nan 0.000 0.480 271 P HA 0.062 nan 4.420 nan 0.000 0.268 271 P C 0.365 177.841 177.300 0.294 0.000 1.204 271 P CA 0.668 63.895 63.100 0.212 0.000 0.768 271 P CB 0.906 32.682 31.700 0.127 0.000 0.842 272 N N 0.205 119.195 118.700 0.484 0.000 2.967 272 N HA -0.197 4.543 4.740 0.000 0.000 0.218 272 N C -0.651 175.263 175.510 0.672 0.000 0.870 272 N CA 1.321 54.678 53.050 0.513 0.000 1.030 272 N CB -1.729 36.925 38.487 0.280 0.000 1.027 272 N HN 0.329 nan 8.380 nan 0.000 0.603 273 Y N 0.277 120.821 120.300 0.408 0.000 2.326 273 Y HA 0.562 5.112 4.550 0.000 0.000 0.324 273 Y C 0.662 176.792 175.900 0.383 0.000 1.291 273 Y CA -0.367 57.938 58.100 0.343 0.000 1.348 273 Y CB 0.852 39.434 38.460 0.203 0.000 1.294 273 Y HN 0.191 nan 8.280 nan 0.000 0.525 274 H N 0.523 119.631 119.070 0.063 0.000 3.017 274 H HA 0.407 4.963 4.556 0.000 0.000 0.340 274 H C -2.080 172.939 175.328 -0.515 0.000 1.014 274 H CA -0.541 55.468 56.048 -0.064 0.000 1.341 274 H CB 0.503 30.454 29.762 0.314 0.000 1.739 274 H HN 0.516 nan 8.280 nan 0.000 0.506 275 Y N 2.995 122.779 120.300 -0.859 0.000 2.335 275 Y HA 0.441 4.991 4.550 0.000 0.000 0.338 275 Y C 0.054 175.837 175.900 -0.195 0.000 0.977 275 Y CA -0.537 57.284 58.100 -0.466 0.000 1.114 275 Y CB 1.912 40.050 38.460 -0.536 0.000 1.182 275 Y HN 0.624 nan 8.280 nan 0.000 0.463 276 E N 0.876 121.147 120.200 0.119 0.000 2.390 276 E HA 0.327 4.677 4.350 0.000 0.000 0.277 276 E C -1.215 175.457 176.600 0.120 0.000 0.939 276 E CA -0.835 55.659 56.400 0.157 0.000 0.769 276 E CB 1.336 31.162 29.700 0.209 0.000 1.251 276 E HN 0.623 nan 8.360 nan 0.000 0.450 277 E N 0.420 120.697 120.200 0.128 0.000 2.199 277 E HA -0.256 4.094 4.350 0.000 0.000 0.208 277 E C -0.878 175.777 176.600 0.091 0.000 1.310 277 E CA 0.140 56.599 56.400 0.099 0.000 0.709 277 E CB -1.577 28.140 29.700 0.028 0.000 1.127 277 E HN 0.339 nan 8.360 nan 0.000 0.354 278 c N 1.246 119.921 118.600 0.125 0.000 2.642 278 c HA 0.131 4.701 4.570 0.000 0.000 0.420 278 c C 1.168 175.338 174.090 0.133 0.000 1.349 278 c CA -0.193 56.219 56.329 0.139 0.000 1.821 278 c CB 0.399 43.008 42.510 0.166 0.000 2.637 278 c HN 0.383 nan 8.230 nan 0.000 0.605 279 S N 2.357 118.141 115.700 0.139 0.000 2.420 279 S HA 0.371 4.841 4.470 0.000 0.000 0.313 279 S C -0.300 174.404 174.600 0.174 0.000 1.079 279 S CA -0.467 57.826 58.200 0.156 0.000 1.104 279 S CB 0.228 63.516 63.200 0.147 0.000 0.969 279 S HN 0.824 nan 8.310 nan 0.000 0.471 280 c N 3.853 122.559 118.600 0.178 0.000 2.411 280 c HA 0.839 5.409 4.570 0.000 0.000 0.330 280 c C -0.442 173.771 174.090 0.205 0.000 1.224 280 c CA -1.042 55.359 56.329 0.119 0.000 1.770 280 c CB -0.351 42.228 42.510 0.115 0.000 2.297 280 c HN 0.934 nan 8.230 nan 0.000 0.507 281 Y N 0.646 120.988 120.300 0.069 0.000 2.544 281 Y HA 0.761 5.311 4.550 0.000 0.000 0.342 281 Y C -3.227 172.690 175.900 0.029 0.000 1.062 281 Y CA -3.021 55.142 58.100 0.106 0.000 1.023 281 Y CB 0.674 39.252 38.460 0.198 0.000 1.308 281 Y HN 0.417 nan 8.280 nan 0.000 0.457 282 P HA 0.300 nan 4.420 nan 0.000 0.282 282 P C -1.208 176.175 177.300 0.138 0.000 1.249 282 P CA -0.295 62.844 63.100 0.065 0.000 0.806 282 P CB 1.103 32.869 31.700 0.110 0.000 0.984 283 N N 1.485 120.189 118.700 0.008 0.000 2.752 283 N HA 0.352 5.092 4.740 0.000 0.000 0.268 283 N C -0.724 174.761 175.510 -0.043 0.000 1.190 283 N CA 0.095 53.160 53.050 0.025 0.000 0.897 283 N CB 0.379 38.910 38.487 0.075 0.000 1.515 283 N HN 0.515 nan 8.380 nan 0.000 0.567 284 A N 2.278 125.084 122.820 -0.023 0.000 2.791 284 A HA 0.104 4.424 4.320 0.000 0.000 0.292 284 A C 1.386 178.947 177.584 -0.038 0.000 1.487 284 A CA 1.880 53.899 52.037 -0.030 0.000 0.760 284 A CB -2.077 16.898 19.000 -0.041 0.000 1.031 284 A HN 2.140 nan 8.150 nan 0.000 0.503 285 G N -2.200 106.582 108.800 -0.031 0.000 2.143 285 G HA2 -0.159 3.801 3.960 0.000 0.000 0.249 285 G HA3 -0.159 3.801 3.960 0.000 0.000 0.249 285 G C -0.214 174.635 174.900 -0.084 0.000 0.981 285 G CA 1.025 46.107 45.100 -0.029 0.000 0.665 285 G HN 1.445 nan 8.290 nan 0.000 0.528 286 E N -1.187 118.926 120.200 -0.144 0.000 2.393 286 E HA 0.665 5.015 4.350 0.000 0.000 0.273 286 E C -1.033 175.334 176.600 -0.388 0.000 0.918 286 E CA -1.133 55.113 56.400 -0.257 0.000 0.773 286 E CB 1.731 31.308 29.700 -0.205 0.000 1.275 286 E HN 0.070 nan 8.360 nan 0.000 0.451 287 I N 0.989 121.159 120.570 -0.665 0.000 2.460 287 I HA 0.272 4.442 4.170 0.000 0.000 0.298 287 I C -0.187 175.424 176.117 -0.844 0.000 0.989 287 I CA -0.096 60.720 61.300 -0.806 0.000 1.173 287 I CB 1.930 39.258 38.000 -1.119 0.000 1.338 287 I HN 0.335 nan 8.210 nan 0.000 0.456 288 T N 4.553 118.635 114.554 -0.787 0.000 2.840 288 T HA 0.443 4.793 4.350 0.000 0.000 0.287 288 T C -1.009 173.418 174.700 -0.454 0.000 0.991 288 T CA -0.351 61.364 62.100 -0.641 0.000 0.964 288 T CB 0.685 69.068 68.868 -0.807 0.000 0.954 288 T HN 0.508 nan 8.240 nan 0.000 0.438 289 c N 3.514 122.062 118.600 -0.087 0.000 2.345 289 c HA 0.739 5.310 4.570 0.000 0.000 0.323 289 c C 0.195 174.433 174.090 0.246 0.000 1.276 289 c CA -0.865 55.515 56.329 0.085 0.000 1.543 289 c CB 0.466 43.065 42.510 0.149 0.000 2.211 289 c HN 0.683 nan 8.230 nan 0.000 0.493 290 V N 2.906 122.957 119.914 0.229 0.000 2.417 290 V HA 0.597 4.717 4.120 0.000 0.000 0.291 290 V C 0.154 176.335 176.094 0.145 0.000 1.024 290 V CA -0.113 62.325 62.300 0.231 0.000 0.861 290 V CB 1.051 33.004 31.823 0.217 0.000 0.985 290 V HN 1.146 nan 8.190 nan 0.000 0.436 291 c N 3.423 122.080 118.600 0.094 0.000 3.327 291 c HA 0.740 5.310 4.570 0.000 0.000 0.366 291 c C 0.003 174.076 174.090 -0.029 0.000 2.438 291 c CA -1.039 55.327 56.329 0.062 0.000 1.438 291 c CB 1.881 44.487 42.510 0.160 0.000 2.876 291 c HN 0.911 nan 8.230 nan 0.000 0.483 292 R N 1.215 121.702 120.500 -0.021 0.000 2.439 292 R HA 0.371 4.711 4.340 0.000 0.000 0.310 292 R C -1.713 174.598 176.300 0.019 0.000 0.955 292 R CA -0.035 56.047 56.100 -0.030 0.000 0.853 292 R CB 0.915 31.188 30.300 -0.044 0.000 1.171 292 R HN 0.823 nan 8.270 nan 0.000 0.449 293 D N 3.121 123.526 120.400 0.008 0.000 2.411 293 D HA 0.038 4.678 4.640 0.000 0.000 0.225 293 D C 0.257 176.595 176.300 0.063 0.000 1.156 293 D CA -0.073 53.984 54.000 0.095 0.000 0.874 293 D CB 1.312 42.195 40.800 0.138 0.000 1.034 293 D HN 0.626 nan 8.370 nan 0.000 0.502 294 S N 2.712 118.442 115.700 0.049 0.000 2.597 294 S HA 0.051 4.521 4.470 0.000 0.000 0.224 294 S C 1.121 175.705 174.600 -0.026 0.000 0.955 294 S CA -0.734 57.475 58.200 0.015 0.000 0.933 294 S CB -0.038 63.202 63.200 0.067 0.000 0.788 294 S HN 0.580 nan 8.310 nan 0.000 0.488 295 W N 3.454 124.516 121.300 -0.397 0.000 3.008 295 W HA 0.279 4.939 4.660 0.000 0.000 0.273 295 W C 0.343 176.739 176.519 -0.205 0.000 1.012 295 W CA 1.319 58.404 57.345 -0.434 0.000 1.885 295 W CB -0.177 28.840 29.460 -0.739 0.000 1.150 295 W HN 0.553 nan 8.180 nan 0.000 0.564 296 H N -1.123 117.806 119.070 -0.235 0.000 3.083 296 H HA 0.581 5.137 4.556 0.000 0.000 0.217 296 H C -0.537 174.593 175.328 -0.330 0.000 1.397 296 H CA -1.107 54.707 56.048 -0.390 0.000 1.248 296 H CB -0.085 29.239 29.762 -0.731 0.000 2.199 296 H HN 0.118 nan 8.280 nan 0.000 0.521 297 G N -0.412 108.385 108.800 -0.005 0.000 2.753 297 G HA2 0.393 4.353 3.960 0.000 0.000 0.282 297 G HA3 0.393 4.353 3.960 0.000 0.000 0.282 297 G C -0.048 174.815 174.900 -0.062 0.000 1.512 297 G CA -0.531 44.544 45.100 -0.042 0.000 1.076 297 G HN 0.214 nan 8.290 nan 0.000 0.545 298 S N 1.000 116.603 115.700 -0.160 0.000 2.486 298 S HA 0.030 4.500 4.470 0.000 0.000 0.220 298 S C 1.314 175.863 174.600 -0.085 0.000 1.011 298 S CA -0.003 58.078 58.200 -0.198 0.000 0.921 298 S CB -0.053 62.866 63.200 -0.468 0.000 0.785 298 S HN 0.832 nan 8.310 nan 0.000 0.517 299 N N 1.363 120.053 118.700 -0.016 0.000 2.476 299 N HA 0.229 4.969 4.740 0.000 0.000 0.276 299 N C -0.708 174.872 175.510 0.117 0.000 1.204 299 N CA -0.539 52.580 53.050 0.115 0.000 0.974 299 N CB 0.572 39.163 38.487 0.172 0.000 1.204 299 N HN -0.015 nan 8.380 nan 0.000 0.543 300 R N 0.104 120.630 120.500 0.043 0.000 2.312 300 R HA 0.412 4.752 4.340 0.000 0.000 0.311 300 R C -2.138 173.982 176.300 -0.299 0.000 1.004 300 R CA -1.552 54.501 56.100 -0.079 0.000 0.902 300 R CB 1.391 31.650 30.300 -0.068 0.000 1.073 300 R HN 0.547 nan 8.270 nan 0.000 0.457 301 P HA 0.111 nan 4.420 nan 0.000 0.277 301 P C -0.808 176.263 177.300 -0.382 0.000 1.240 301 P CA -0.175 62.123 63.100 -1.338 0.000 0.798 301 P CB 0.763 31.438 31.700 -1.709 0.000 0.979 302 W N 0.835 121.995 121.300 -0.233 0.000 3.031 302 W HA 0.635 5.295 4.660 0.000 0.000 0.337 302 W C -2.253 174.460 176.519 0.324 0.000 1.187 302 W CA -1.298 56.120 57.345 0.122 0.000 1.166 302 W CB 0.981 30.504 29.460 0.104 0.000 1.437 302 W HN 0.002 nan 8.180 nan 0.000 0.551 303 V N 2.098 122.392 119.914 0.633 0.000 2.668 303 V HA 0.457 4.577 4.120 0.000 0.000 0.304 303 V C -0.155 176.233 176.094 0.490 0.000 1.071 303 V CA -0.757 61.828 62.300 0.476 0.000 0.894 303 V CB 1.083 32.990 31.823 0.141 0.000 1.008 303 V HN 0.646 nan 8.190 nan 0.000 0.425 304 S N 3.644 119.664 115.700 0.533 0.000 2.566 304 S HA 1.007 5.477 4.470 0.000 0.000 0.298 304 S C -0.909 173.805 174.600 0.191 0.000 1.083 304 S CA -0.700 57.569 58.200 0.114 0.000 0.978 304 S CB 2.299 65.540 63.200 0.069 0.000 1.073 304 S HN 1.216 nan 8.310 nan 0.000 0.491 305 F N -1.087 118.873 119.950 0.017 0.000 2.693 305 F HA 0.662 5.189 4.527 0.000 0.000 0.309 305 F C -0.690 175.040 175.800 -0.116 0.000 1.129 305 F CA -1.204 56.795 58.000 -0.002 0.000 0.948 305 F CB 0.368 39.383 39.000 0.025 0.000 1.315 305 F HN 0.591 nan 8.300 nan 0.000 0.447 309 N N 0.744 119.531 118.700 0.146 0.000 2.322 309 N HA 0.099 4.839 4.740 0.000 0.000 0.194 309 N C -0.011 175.559 175.510 0.100 0.000 1.126 309 N CA 0.389 53.508 53.050 0.116 0.000 0.845 309 N CB 0.530 39.059 38.487 0.071 0.000 0.976 309 N HN 0.125 nan 8.380 nan 0.000 0.475 310 L N 0.223 121.519 121.223 0.122 0.000 4.496 310 L HA -0.253 4.087 4.340 0.000 0.000 0.419 310 L C -0.392 176.551 176.870 0.122 0.000 1.139 310 L CA 0.757 55.613 54.840 0.026 0.000 0.975 310 L CB -2.144 39.878 42.059 -0.062 0.000 2.099 310 L HN 0.214 nan 8.230 nan 0.000 0.818 311 E N -0.049 120.231 120.200 0.134 0.000 2.257 311 E HA 0.428 4.778 4.350 0.000 0.000 0.278 311 E C -0.114 176.597 176.600 0.185 0.000 1.049 311 E CA -0.107 56.352 56.400 0.099 0.000 0.876 311 E CB 0.495 30.217 29.700 0.036 0.000 1.035 311 E HN 0.388 nan 8.360 nan 0.000 0.419 312 Y N 0.198 120.550 120.300 0.086 0.000 2.602 312 Y HA 0.592 5.142 4.550 0.000 0.000 0.342 312 Y C -0.537 175.448 175.900 0.142 0.000 1.029 312 Y CA -1.252 56.941 58.100 0.156 0.000 1.080 312 Y CB 1.280 39.810 38.460 0.116 0.000 1.284 312 Y HN 0.289 nan 8.280 nan 0.000 0.485 313 Q N 2.389 122.411 119.800 0.370 0.000 2.423 313 Q HA 0.719 5.059 4.340 0.000 0.000 0.278 313 Q C -1.178 175.010 176.000 0.313 0.000 1.097 313 Q CA -1.133 54.852 55.803 0.304 0.000 0.809 313 Q CB 3.502 32.476 28.738 0.394 0.000 1.391 313 Q HN 0.826 nan 8.270 nan 0.000 0.428 314 I N -2.696 117.874 120.570 0.000 0.000 3.042 314 I HA 1.018 5.188 4.170 0.000 0.000 0.310 314 I C -0.226 175.411 176.117 -0.799 0.000 1.117 314 I CA -0.860 60.248 61.300 -0.320 0.000 1.003 314 I CB 2.467 40.553 38.000 0.144 0.000 1.228 314 I HN 0.686 nan 8.210 nan 0.000 0.443 315 G N 1.241 109.358 108.800 -1.139 0.000 2.320 315 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 315 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 315 G C -2.466 171.822 174.900 -1.019 0.000 1.306 315 G CA -0.628 43.946 45.100 -0.878 0.000 0.836 315 G HN 0.606 nan 8.290 nan 0.000 0.517 316 Y N -0.820 119.136 120.300 -0.574 0.000 2.598 316 Y HA 0.680 5.230 4.550 0.000 0.000 0.340 316 Y C 0.851 176.660 175.900 -0.152 0.000 1.038 316 Y CA -0.912 56.960 58.100 -0.380 0.000 1.100 316 Y CB 1.731 39.960 38.460 -0.386 0.000 1.281 316 Y HN 0.443 nan 8.280 nan 0.000 0.488 317 I N 1.580 122.129 120.570 -0.035 0.000 2.471 317 I HA -0.047 4.123 4.170 0.000 0.000 0.286 317 I C 0.328 176.385 176.117 -0.100 0.000 1.079 317 I CA 0.105 61.263 61.300 -0.237 0.000 1.398 317 I CB 0.645 38.511 38.000 -0.223 0.000 1.403 317 I HN 0.789 nan 8.210 nan 0.000 0.530 318 c N 3.319 121.844 118.600 -0.126 0.000 2.464 318 c HA -0.061 4.509 4.570 0.000 0.000 0.278 318 c C 1.798 175.847 174.090 -0.068 0.000 1.375 318 c CA 0.071 56.364 56.329 -0.059 0.000 1.761 318 c CB -0.707 41.780 42.510 -0.040 0.000 1.944 318 c HN 0.867 nan 8.230 nan 0.000 0.509 319 S N 0.909 116.551 115.700 -0.098 0.000 2.561 319 S HA 0.189 4.659 4.470 0.000 0.000 0.294 319 S C 1.303 175.741 174.600 -0.270 0.000 1.294 319 S CA 0.550 58.659 58.200 -0.151 0.000 1.055 319 S CB 0.667 63.779 63.200 -0.147 0.000 0.819 319 S HN 0.612 nan 8.310 nan 0.000 0.503 320 G N 3.082 111.666 108.800 -0.360 0.000 2.848 320 G HA2 0.100 4.060 3.960 0.000 0.000 0.208 320 G HA3 0.100 4.060 3.960 0.000 0.000 0.208 320 G C 0.212 174.581 174.900 -0.885 0.000 1.152 320 G CA -0.009 44.664 45.100 -0.712 0.000 0.789 320 G HN 0.679 nan 8.290 nan 0.000 0.531 321 V N 2.557 122.178 119.914 -0.489 0.000 2.287 321 V HA 0.234 4.354 4.120 0.000 0.000 0.246 321 V C -0.129 175.767 176.094 -0.330 0.000 1.165 321 V CA -0.772 61.308 62.300 -0.366 0.000 1.088 321 V CB -1.036 30.649 31.823 -0.230 0.000 1.242 321 V HN 0.193 nan 8.190 nan 0.000 0.497 322 F N 2.126 122.023 119.950 -0.088 0.000 2.529 322 F HA 0.308 4.835 4.527 0.000 0.000 0.365 322 F C 1.638 177.364 175.800 -0.123 0.000 1.102 322 F CA 0.317 58.261 58.000 -0.094 0.000 1.271 322 F CB 0.777 39.730 39.000 -0.077 0.000 1.120 322 F HN 0.474 nan 8.300 nan 0.000 0.579 323 G N 1.109 109.949 108.800 0.067 0.000 2.744 323 G HA2 -0.060 3.901 3.960 0.000 0.000 0.211 323 G HA3 -0.060 3.901 3.960 0.000 0.000 0.211 323 G C 0.149 175.007 174.900 -0.070 0.000 1.146 323 G CA 0.039 45.101 45.100 -0.063 0.000 0.787 323 G HN 0.514 nan 8.290 nan 0.000 0.534 324 D N -0.083 120.304 120.400 -0.021 0.000 2.466 324 D HA 0.276 4.916 4.640 0.000 0.000 0.262 324 D C -0.692 175.591 176.300 -0.029 0.000 1.177 324 D CA -0.611 53.365 54.000 -0.039 0.000 1.035 324 D CB 0.938 41.715 40.800 -0.038 0.000 1.105 324 D HN 0.037 nan 8.370 nan 0.000 0.551 325 N N 0.490 119.174 118.700 -0.027 0.000 2.478 325 N HA 0.277 5.017 4.740 0.000 0.000 0.291 325 N C -2.977 172.534 175.510 0.001 0.000 1.090 325 N CA -1.263 51.788 53.050 0.002 0.000 0.911 325 N CB 2.182 40.689 38.487 0.033 0.000 1.546 325 N HN 0.024 nan 8.380 nan 0.000 0.500 326 P HA 0.317 nan 4.420 nan 0.000 0.275 326 P C -0.824 176.467 177.300 -0.014 0.000 1.270 326 P CA 0.021 63.141 63.100 0.032 0.000 0.791 326 P CB 0.624 32.355 31.700 0.053 0.000 1.089 327 R N -2.394 118.090 120.500 -0.027 0.000 2.741 327 R HA 0.606 4.946 4.340 0.000 0.000 0.276 327 R C -3.222 173.032 176.300 -0.077 0.000 1.028 327 R CA -1.881 54.166 56.100 -0.088 0.000 0.865 327 R CB 0.034 30.318 30.300 -0.026 0.000 1.268 327 R HN 0.096 nan 8.270 nan 0.000 0.475 328 P HA 0.231 nan 4.420 nan 0.000 0.279 328 P C -0.955 176.427 177.300 0.136 0.000 1.276 328 P CA -0.713 62.354 63.100 -0.055 0.000 0.801 328 P CB 0.450 32.049 31.700 -0.169 0.000 1.127 329 N N 0.566 119.343 118.700 0.128 0.000 2.416 329 N HA 0.042 4.782 4.740 0.000 0.000 0.246 329 N C -0.160 175.488 175.510 0.230 0.000 1.260 329 N CA 0.277 53.412 53.050 0.142 0.000 0.897 329 N CB -0.408 38.127 38.487 0.081 0.000 1.110 329 N HN 0.359 nan 8.380 nan 0.000 0.439 330 D N -0.245 120.227 120.400 0.120 0.000 2.449 330 D HA 0.386 5.026 4.640 0.000 0.000 0.236 330 D C 0.971 177.257 176.300 -0.024 0.000 1.149 330 D CA 0.717 54.694 54.000 -0.038 0.000 0.878 330 D CB 0.593 41.347 40.800 -0.077 0.000 1.198 330 D HN 0.606 nan 8.370 nan 0.000 0.446 331 G N -0.126 108.572 108.800 -0.170 0.000 2.474 331 G HA2 0.239 4.199 3.960 0.000 0.000 0.234 331 G HA3 0.239 4.199 3.960 0.000 0.000 0.234 331 G C -1.132 173.695 174.900 -0.121 0.000 1.204 331 G CA -0.636 44.432 45.100 -0.053 0.000 0.939 331 G HN 0.355 nan 8.290 nan 0.000 0.491 332 T N 1.198 115.747 114.554 -0.008 0.000 2.761 332 T HA 0.545 4.895 4.350 0.000 0.000 0.296 332 T C 0.840 175.579 174.700 0.065 0.000 0.934 332 T CA 0.582 62.672 62.100 -0.017 0.000 1.091 332 T CB 0.876 69.742 68.868 -0.002 0.000 0.896 332 T HN 0.928 nan 8.240 nan 0.000 0.515 340 P HA 0.199 nan 4.420 nan 0.000 0.256 340 P C 0.147 177.046 177.300 -0.668 0.000 1.173 340 P CA -0.064 62.332 63.100 -1.174 0.000 0.768 340 P CB 0.680 31.775 31.700 -1.008 0.000 0.758 341 V N 4.681 124.308 119.914 -0.479 0.000 2.356 341 V HA 0.058 4.178 4.120 0.000 0.000 0.258 341 V C 1.169 177.042 176.094 -0.367 0.000 1.065 341 V CA 0.026 62.101 62.300 -0.376 0.000 0.935 341 V CB -0.222 31.389 31.823 -0.355 0.000 1.061 341 V HN 0.634 nan 8.190 nan 0.000 0.484 345 G N 0.029 108.772 108.800 -0.096 0.000 4.362 345 G HA2 0.273 4.233 3.960 0.000 0.000 0.220 345 G HA3 0.273 4.233 3.960 0.000 0.000 0.220 345 G C 1.048 175.947 174.900 -0.002 0.000 0.795 345 G CA 0.512 45.566 45.100 -0.077 0.000 0.920 345 G HN 0.914 nan 8.290 nan 0.000 0.715 346 A N 0.176 123.016 122.820 0.034 0.000 1.883 346 A HA 0.088 4.408 4.320 0.000 0.000 0.217 346 A C 1.977 179.662 177.584 0.169 0.000 1.186 346 A CA 2.418 54.512 52.037 0.095 0.000 0.624 346 A CB -0.435 18.620 19.000 0.091 0.000 0.822 346 A HN 0.936 nan 8.150 nan 0.000 0.444 347 Y N -0.850 119.459 120.300 0.014 0.000 2.382 347 Y HA 0.387 4.937 4.550 0.000 0.000 0.292 347 Y C 1.269 177.195 175.900 0.042 0.000 1.151 347 Y CA 1.035 59.152 58.100 0.030 0.000 1.198 347 Y CB -0.385 38.095 38.460 0.034 0.000 1.195 347 Y HN 0.797 nan 8.280 nan 0.000 0.530 348 G N 0.628 109.325 108.800 -0.172 0.000 2.760 348 G HA2 0.037 3.998 3.960 0.000 0.000 0.246 348 G HA3 0.037 3.998 3.960 0.000 0.000 0.246 348 G C -1.479 173.219 174.900 -0.336 0.000 1.359 348 G CA -0.383 44.592 45.100 -0.208 0.000 0.861 348 G HN 1.038 nan 8.290 nan 0.000 0.541 349 V N -0.230 119.563 119.914 -0.200 0.000 3.098 349 V HA 0.660 4.780 4.120 0.000 0.000 0.294 349 V C 0.207 176.146 176.094 -0.258 0.000 1.351 349 V CA -0.074 62.120 62.300 -0.176 0.000 0.999 349 V CB 1.837 33.650 31.823 -0.017 0.000 1.104 349 V HN 1.333 nan 8.190 nan 0.000 0.438 350 K N 3.158 123.191 120.400 -0.612 0.000 2.448 350 K HA 0.568 4.888 4.320 0.000 0.000 0.278 350 K C 0.055 176.535 176.600 -0.200 0.000 1.009 350 K CA 0.990 56.963 56.287 -0.523 0.000 0.995 350 K CB 0.720 32.658 32.500 -0.936 0.000 0.917 350 K HN 1.070 nan 8.250 nan 0.000 0.481 351 G N 2.367 111.117 108.800 -0.084 0.000 2.721 351 G HA2 0.643 4.603 3.960 0.000 0.000 0.296 351 G HA3 0.643 4.603 3.960 0.000 0.000 0.296 351 G C -1.649 173.292 174.900 0.068 0.000 1.383 351 G CA -0.899 44.204 45.100 0.006 0.000 0.788 351 G HN 0.632 nan 8.290 nan 0.000 0.500 352 F N -1.833 118.040 119.950 -0.128 0.000 2.685 352 F HA 0.909 5.436 4.527 0.000 0.000 0.315 352 F C -0.556 175.155 175.800 -0.149 0.000 1.126 352 F CA -1.418 56.484 58.000 -0.164 0.000 0.950 352 F CB 1.731 40.562 39.000 -0.282 0.000 1.360 352 F HN 0.586 nan 8.300 nan 0.000 0.469 353 S N 0.210 115.828 115.700 -0.136 0.000 2.547 353 S HA 0.668 5.138 4.470 0.000 0.000 0.270 353 S C -1.905 172.704 174.600 0.014 0.000 1.150 353 S CA -0.675 57.457 58.200 -0.112 0.000 0.850 353 S CB 1.437 64.676 63.200 0.064 0.000 1.118 353 S HN 0.562 nan 8.310 nan 0.000 0.461 354 F N 2.070 122.263 119.950 0.405 0.000 2.458 354 F HA 0.524 5.051 4.527 0.000 0.000 0.336 354 F C 0.252 176.242 175.800 0.317 0.000 1.114 354 F CA -0.741 57.438 58.000 0.298 0.000 0.987 354 F CB 1.499 40.702 39.000 0.340 0.000 1.130 354 F HN 0.363 nan 8.300 nan 0.000 0.458 355 K N 3.732 124.250 120.400 0.197 0.000 2.211 355 K HA 0.414 4.734 4.320 0.000 0.000 0.275 355 K C -2.025 174.487 176.600 -0.146 0.000 1.024 355 K CA -0.349 55.830 56.287 -0.180 0.000 0.887 355 K CB 0.608 32.466 32.500 -1.070 0.000 1.084 355 K HN 0.616 nan 8.250 nan 0.000 0.463 356 Y N 3.956 124.307 120.300 0.085 0.000 2.363 356 Y HA 0.296 4.847 4.550 0.000 0.000 0.325 356 Y C 0.996 176.939 175.900 0.071 0.000 0.984 356 Y CA 0.256 58.426 58.100 0.116 0.000 1.248 356 Y CB 1.773 40.384 38.460 0.253 0.000 1.116 356 Y HN 1.043 nan 8.280 nan 0.000 0.470 357 G N 2.867 111.706 108.800 0.066 0.000 2.660 357 G HA2 -0.422 3.538 3.960 0.000 0.000 0.321 357 G HA3 -0.422 3.538 3.960 0.000 0.000 0.321 357 G C 0.928 175.802 174.900 -0.043 0.000 1.246 357 G CA 0.935 46.045 45.100 0.017 0.000 1.000 357 G HN 0.595 nan 8.290 nan 0.000 0.550 358 N N 2.585 121.307 118.700 0.036 0.000 2.280 358 N HA 0.271 5.011 4.740 0.000 0.000 0.192 358 N C 0.903 176.457 175.510 0.073 0.000 1.109 358 N CA 0.981 54.071 53.050 0.067 0.000 0.855 358 N CB 0.535 39.065 38.487 0.073 0.000 0.974 358 N HN 0.794 nan 8.380 nan 0.000 0.482 359 G N 0.152 108.978 108.800 0.045 0.000 2.462 359 G HA2 0.534 4.494 3.960 0.000 0.000 0.319 359 G HA3 0.534 4.494 3.960 0.000 0.000 0.319 359 G C -0.416 174.538 174.900 0.091 0.000 1.171 359 G CA -0.331 44.669 45.100 -0.167 0.000 0.920 359 G HN -0.044 nan 8.290 nan 0.000 0.499 360 V N -1.936 117.958 119.914 -0.033 0.000 2.709 360 V HA 0.534 4.654 4.120 0.000 0.000 0.308 360 V C -1.221 175.100 176.094 0.379 0.000 1.062 360 V CA -1.409 61.083 62.300 0.321 0.000 0.901 360 V CB 1.695 33.701 31.823 0.306 0.000 1.003 360 V HN 0.746 nan 8.190 nan 0.000 0.425 361 W N 3.660 125.355 121.300 0.658 0.000 2.358 361 W HA 0.703 5.363 4.660 0.000 0.000 0.307 361 W C -0.159 176.480 176.519 0.199 0.000 1.203 361 W CA -0.192 57.487 57.345 0.557 0.000 1.279 361 W CB 1.175 31.094 29.460 0.765 0.000 1.264 361 W HN 0.467 nan 8.180 nan 0.000 0.474 362 I N 4.136 124.846 120.570 0.235 0.000 2.378 362 I HA 0.448 4.618 4.170 0.000 0.000 0.291 362 I C 0.753 176.647 176.117 -0.371 0.000 0.992 362 I CA -0.688 60.529 61.300 -0.138 0.000 1.154 362 I CB 1.245 39.145 38.000 -0.166 0.000 1.315 362 I HN 0.437 nan 8.210 nan 0.000 0.448 363 G N 6.205 114.524 108.800 -0.801 0.000 2.372 363 G HA2 0.750 4.710 3.960 0.000 0.000 0.323 363 G HA3 0.750 4.710 3.960 0.000 0.000 0.323 363 G C -0.757 173.645 174.900 -0.830 0.000 1.152 363 G CA -0.512 44.053 45.100 -0.891 0.000 0.906 363 G HN 0.762 nan 8.290 nan 0.000 0.460 364 R N 0.129 119.953 120.500 -1.127 0.000 2.734 364 R HA 0.665 5.005 4.340 0.000 0.000 0.271 364 R C -0.153 175.587 176.300 -0.934 0.000 1.021 364 R CA -0.793 54.828 56.100 -0.797 0.000 0.893 364 R CB 0.543 30.582 30.300 -0.434 0.000 1.244 364 R HN 0.556 nan 8.270 nan 0.000 0.464 365 T N -0.766 113.561 114.554 -0.378 0.000 2.856 365 T HA 0.146 4.496 4.350 0.000 0.000 0.306 365 T C 0.745 175.361 174.700 -0.140 0.000 1.062 365 T CA -0.413 61.614 62.100 -0.122 0.000 1.083 365 T CB 1.043 69.944 68.868 0.055 0.000 0.984 365 T HN 0.718 nan 8.240 nan 0.000 0.542 366 K N 0.430 120.802 120.400 -0.046 0.000 2.137 366 K HA 0.087 4.407 4.320 0.000 0.000 0.202 366 K C 1.437 178.031 176.600 -0.009 0.000 1.052 366 K CA 0.317 56.581 56.287 -0.038 0.000 0.961 366 K CB 0.016 32.515 32.500 -0.002 0.000 0.741 366 K HN 0.605 nan 8.250 nan 0.000 0.452 367 S N -0.346 115.368 115.700 0.024 0.000 2.592 367 S HA 0.035 4.505 4.470 0.000 0.000 0.271 367 S C 0.919 175.542 174.600 0.039 0.000 1.326 367 S CA -0.303 57.920 58.200 0.038 0.000 1.024 367 S CB 1.280 64.520 63.200 0.066 0.000 0.921 367 S HN 0.100 nan 8.310 nan 0.000 0.527 368 T N 3.154 117.732 114.554 0.040 0.000 3.051 368 T HA 0.129 4.480 4.350 0.000 0.000 0.255 368 T C 1.211 175.940 174.700 0.048 0.000 1.085 368 T CA 0.390 62.513 62.100 0.039 0.000 1.109 368 T CB -0.145 68.745 68.868 0.037 0.000 0.921 368 T HN 0.588 nan 8.240 nan 0.000 0.488 369 N N 0.882 119.621 118.700 0.065 0.000 2.463 369 N HA 0.130 4.870 4.740 0.000 0.000 0.183 369 N C 0.615 176.195 175.510 0.117 0.000 1.064 369 N CA 0.218 53.316 53.050 0.080 0.000 0.879 369 N CB 0.598 39.129 38.487 0.073 0.000 1.148 369 N HN 0.418 nan 8.380 nan 0.000 0.451 370 S N -0.474 115.311 115.700 0.141 0.000 2.697 370 S HA 0.519 4.989 4.470 0.000 0.000 0.289 370 S C -0.468 174.265 174.600 0.223 0.000 1.149 370 S CA -0.914 57.408 58.200 0.203 0.000 0.850 370 S CB 2.056 65.424 63.200 0.279 0.000 1.151 370 S HN -0.053 nan 8.310 nan 0.000 0.491 371 R N 1.264 121.933 120.500 0.282 0.000 3.268 371 R HA 0.453 4.793 4.340 0.000 0.000 0.217 371 R C -0.703 175.836 176.300 0.398 0.000 1.568 371 R CA -0.011 56.270 56.100 0.301 0.000 1.322 371 R CB -0.056 30.411 30.300 0.278 0.000 1.280 371 R HN 0.510 nan 8.270 nan 0.000 0.667 372 S N 0.635 116.507 115.700 0.286 0.000 2.521 372 S HA 0.728 5.198 4.470 0.000 0.000 0.295 372 S C 0.036 174.726 174.600 0.150 0.000 1.098 372 S CA -0.413 57.906 58.200 0.198 0.000 0.999 372 S CB 2.134 65.367 63.200 0.055 0.000 1.034 372 S HN 0.805 nan 8.310 nan 0.000 0.483 373 G N 1.416 110.309 108.800 0.154 0.000 2.860 373 G HA2 -0.006 3.954 3.960 0.000 0.000 0.553 373 G HA3 -0.006 3.954 3.960 0.000 0.000 0.553 373 G C -1.130 173.941 174.900 0.285 0.000 1.439 373 G CA -0.406 44.792 45.100 0.163 0.000 0.879 373 G HN 0.860 nan 8.290 nan 0.000 0.545 374 F N 0.529 120.536 119.950 0.095 0.000 2.665 374 F HA 0.636 5.163 4.527 0.000 0.000 0.308 374 F C -0.521 175.309 175.800 0.051 0.000 1.112 374 F CA 0.081 58.132 58.000 0.085 0.000 0.972 374 F CB 1.855 40.948 39.000 0.155 0.000 1.295 374 F HN 1.082 nan 8.300 nan 0.000 0.440 375 E N 4.825 124.804 120.200 -0.369 0.000 2.390 375 E HA 0.460 4.810 4.350 0.000 0.000 0.280 375 E C -2.026 174.398 176.600 -0.293 0.000 0.992 375 E CA -1.156 55.148 56.400 -0.161 0.000 0.790 375 E CB 2.187 31.807 29.700 -0.134 0.000 1.248 375 E HN 0.400 nan 8.360 nan 0.000 0.447 376 M N 2.573 122.128 119.600 -0.075 0.000 2.268 376 M HA 0.529 5.009 4.480 0.000 0.000 0.344 376 M C -0.679 175.756 176.300 0.224 0.000 1.106 376 M CA -0.660 54.642 55.300 0.004 0.000 1.010 376 M CB 0.749 33.331 32.600 -0.030 0.000 1.649 376 M HN 0.617 nan 8.290 nan 0.000 0.443 377 I N 2.102 122.783 120.570 0.186 0.000 2.582 377 I HA 0.392 4.562 4.170 0.000 0.000 0.292 377 I C -1.166 174.922 176.117 -0.048 0.000 1.066 377 I CA -0.588 60.687 61.300 -0.041 0.000 1.053 377 I CB 2.648 40.382 38.000 -0.443 0.000 1.241 377 I HN 0.720 nan 8.210 nan 0.000 0.421 378 W N 7.278 128.267 121.300 -0.519 0.000 2.296 378 W HA 0.353 5.013 4.660 0.000 0.000 0.316 378 W C -1.387 174.936 176.519 -0.326 0.000 1.022 378 W CA -0.408 56.428 57.345 -0.848 0.000 1.324 378 W CB 1.331 29.912 29.460 -1.465 0.000 1.227 378 W HN 0.460 nan 8.180 nan 0.000 0.409 379 D N 9.324 129.238 120.400 -0.811 0.000 2.460 379 D HA 0.330 4.970 4.640 0.000 0.000 0.232 379 D C -2.288 173.328 176.300 -1.140 0.000 1.079 379 D CA -2.176 51.403 54.000 -0.702 0.000 0.864 379 D CB 1.812 42.417 40.800 -0.324 0.000 1.048 379 D HN 0.056 nan 8.370 nan 0.000 0.523 380 P HA 0.133 nan 4.420 nan 0.000 0.272 380 P C -0.328 176.711 177.300 -0.435 0.000 1.240 380 P CA -0.340 62.191 63.100 -0.949 0.000 0.791 380 P CB 0.358 31.770 31.700 -0.481 0.000 0.978 381 N N -0.304 118.262 118.700 -0.222 0.000 2.666 381 N HA -0.177 4.563 4.740 0.000 0.000 0.274 381 N C 0.787 176.225 175.510 -0.120 0.000 1.043 381 N CA 1.353 54.338 53.050 -0.108 0.000 0.782 381 N CB -1.726 36.709 38.487 -0.087 0.000 0.912 381 N HN 0.838 nan 8.380 nan 0.000 0.556 382 G N -1.650 107.098 108.800 -0.087 0.000 2.800 382 G HA2 -0.041 3.919 3.960 0.000 0.000 0.180 382 G HA3 -0.041 3.919 3.960 0.000 0.000 0.180 382 G C 0.716 175.635 174.900 0.032 0.000 1.297 382 G CA 0.051 45.100 45.100 -0.085 0.000 0.884 382 G HN 0.423 nan 8.290 nan 0.000 0.869 383 W N 2.889 124.135 121.300 -0.091 0.000 2.476 383 W HA -0.009 4.651 4.660 0.000 0.000 0.281 383 W C 1.675 178.202 176.519 0.013 0.000 1.230 383 W CA 2.088 59.408 57.345 -0.041 0.000 1.287 383 W CB 0.221 29.640 29.460 -0.067 0.000 1.108 383 W HN 0.238 nan 8.180 nan 0.000 0.567 384 T N -2.592 112.073 114.554 0.184 0.000 2.985 384 T HA 0.145 4.495 4.350 0.000 0.000 0.254 384 T C 0.287 175.018 174.700 0.052 0.000 1.021 384 T CA -0.034 62.143 62.100 0.129 0.000 0.957 384 T CB 0.523 69.495 68.868 0.174 0.000 1.047 384 T HN -0.221 nan 8.240 nan 0.000 0.511 385 E N 1.335 121.545 120.200 0.016 0.000 2.249 385 E HA 0.453 4.803 4.350 0.000 0.000 0.263 385 E C -0.029 176.545 176.600 -0.044 0.000 0.950 385 E CA -0.571 55.820 56.400 -0.015 0.000 0.827 385 E CB 1.651 31.333 29.700 -0.029 0.000 1.220 385 E HN 0.052 nan 8.360 nan 0.000 0.411 386 T N -0.568 113.957 114.554 -0.049 0.000 3.086 386 T HA -0.004 4.346 4.350 0.000 0.000 0.250 386 T C -0.127 174.517 174.700 -0.094 0.000 1.074 386 T CA -0.126 61.933 62.100 -0.068 0.000 0.988 386 T CB -0.396 68.444 68.868 -0.047 0.000 0.988 386 T HN 0.497 nan 8.240 nan 0.000 0.530 387 D N 2.109 122.456 120.400 -0.089 0.000 2.752 387 D HA -0.043 4.597 4.640 0.000 0.000 0.225 387 D C 0.970 177.193 176.300 -0.128 0.000 1.104 387 D CA 0.234 54.173 54.000 -0.101 0.000 0.832 387 D CB 0.484 41.223 40.800 -0.102 0.000 1.161 387 D HN 0.199 nan 8.370 nan 0.000 0.505 388 S N 0.677 116.299 115.700 -0.130 0.000 2.710 388 S HA 0.116 4.586 4.470 0.000 0.000 0.224 388 S C 0.377 174.936 174.600 -0.069 0.000 0.948 388 S CA -0.301 57.814 58.200 -0.142 0.000 0.949 388 S CB -0.633 62.475 63.200 -0.154 0.000 0.778 388 S HN 0.601 nan 8.310 nan 0.000 0.498 389 S N 1.172 116.813 115.700 -0.098 0.000 2.549 389 S HA 0.830 5.300 4.470 0.000 0.000 0.297 389 S C -0.560 173.969 174.600 -0.119 0.000 1.115 389 S CA -0.976 57.118 58.200 -0.176 0.000 1.059 389 S CB 0.842 63.911 63.200 -0.218 0.000 1.046 389 S HN 0.558 nan 8.310 nan 0.000 0.506 390 F N -0.867 118.982 119.950 -0.167 0.000 2.643 390 F HA 0.769 5.296 4.527 0.000 0.000 0.314 390 F C 0.701 176.408 175.800 -0.155 0.000 1.096 390 F CA -1.129 56.742 58.000 -0.215 0.000 0.953 390 F CB 0.976 39.855 39.000 -0.202 0.000 1.345 390 F HN 0.429 nan 8.300 nan 0.000 0.468 391 S N 0.094 115.815 115.700 0.035 0.000 2.387 391 S HA 0.274 4.744 4.470 0.000 0.000 0.221 391 S C 0.410 175.146 174.600 0.227 0.000 1.041 391 S CA 0.617 58.856 58.200 0.065 0.000 0.959 391 S CB 0.196 63.468 63.200 0.119 0.000 0.843 391 S HN 0.410 nan 8.310 nan 0.000 0.488 395 Q N 3.879 123.851 119.800 0.287 0.000 2.341 395 Q HA 0.242 4.582 4.340 0.000 0.000 0.268 395 Q C -1.139 175.001 176.000 0.233 0.000 1.013 395 Q CA -0.710 55.270 55.803 0.295 0.000 0.798 395 Q CB 1.282 30.258 28.738 0.398 0.000 1.253 395 Q HN 0.492 nan 8.270 nan 0.000 0.457 396 D N 4.010 124.548 120.400 0.231 0.000 2.424 396 D HA 0.078 4.718 4.640 0.000 0.000 0.244 396 D C 0.303 176.793 176.300 0.317 0.000 1.134 396 D CA 0.211 54.344 54.000 0.222 0.000 0.881 396 D CB 1.267 42.185 40.800 0.197 0.000 1.191 396 D HN 0.542 nan 8.370 nan 0.000 0.445 397 I N 1.414 122.178 120.570 0.324 0.000 3.673 397 I HA 0.040 4.210 4.170 0.000 0.000 0.281 397 I C 0.053 176.471 176.117 0.501 0.000 1.182 397 I CA 0.563 62.124 61.300 0.436 0.000 1.391 397 I CB 0.651 38.854 38.000 0.337 0.000 1.383 397 I HN 0.138 nan 8.210 nan 0.000 0.456 398 V N 1.029 121.169 119.914 0.376 0.000 2.686 398 V HA 0.742 4.862 4.120 0.000 0.000 0.306 398 V C -0.146 176.039 176.094 0.152 0.000 1.065 398 V CA -1.408 61.054 62.300 0.269 0.000 0.894 398 V CB 1.476 33.487 31.823 0.313 0.000 1.004 398 V HN 0.170 nan 8.190 nan 0.000 0.424 399 A N 3.835 126.684 122.820 0.049 0.000 2.483 399 A HA 0.427 4.747 4.320 0.000 0.000 0.238 399 A C 1.175 178.762 177.584 0.004 0.000 1.070 399 A CA -0.006 52.035 52.037 0.007 0.000 0.770 399 A CB -0.090 18.878 19.000 -0.054 0.000 1.008 399 A HN 0.879 nan 8.150 nan 0.000 0.497 400 I N 1.251 121.819 120.570 -0.005 0.000 2.530 400 I HA -0.247 3.923 4.170 0.000 0.000 0.257 400 I C 2.283 178.345 176.117 -0.092 0.000 1.179 400 I CA 1.807 63.093 61.300 -0.024 0.000 1.440 400 I CB -0.833 37.156 38.000 -0.019 0.000 1.087 400 I HN 0.814 nan 8.210 nan 0.000 0.440 401 T N -3.080 111.407 114.554 -0.111 0.000 3.085 401 T HA 0.052 4.402 4.350 0.000 0.000 0.263 401 T C 0.569 175.091 174.700 -0.297 0.000 1.127 401 T CA 0.244 62.234 62.100 -0.183 0.000 1.103 401 T CB -0.252 68.536 68.868 -0.133 0.000 0.921 401 T HN 0.184 nan 8.240 nan 0.000 0.510 402 D N 0.161 120.422 120.400 -0.232 0.000 2.342 402 D HA 0.284 4.924 4.640 0.000 0.000 0.243 402 D C -0.745 175.459 176.300 -0.161 0.000 1.019 402 D CA -0.718 53.132 54.000 -0.251 0.000 0.864 402 D CB 1.235 41.991 40.800 -0.072 0.000 1.315 402 D HN 0.383 nan 8.370 nan 0.000 0.468 403 W N 1.421 122.769 121.300 0.080 0.000 2.193 403 W HA 0.121 4.781 4.660 0.000 0.000 0.338 403 W C 1.453 178.054 176.519 0.137 0.000 1.310 403 W CA -0.253 57.150 57.345 0.096 0.000 1.243 403 W CB 0.513 30.015 29.460 0.071 0.000 1.165 403 W HN 0.296 nan 8.180 nan 0.000 0.566 404 S N 1.758 117.729 115.700 0.451 0.000 3.986 404 S HA 0.976 5.446 4.470 0.000 0.000 0.228 404 S C 0.273 175.079 174.600 0.343 0.000 1.044 404 S CA -0.161 58.263 58.200 0.373 0.000 1.556 404 S CB 1.320 64.767 63.200 0.412 0.000 1.056 404 S HN 0.889 nan 8.310 nan 0.000 0.715 405 G N -0.608 108.408 108.800 0.360 0.000 2.564 405 G HA2 0.314 4.274 3.960 0.000 0.000 0.139 405 G HA3 0.314 4.274 3.960 0.000 0.000 0.139 405 G C -1.610 173.587 174.900 0.495 0.000 1.147 405 G CA -0.719 44.601 45.100 0.367 0.000 1.031 405 G HN 0.515 nan 8.290 nan 0.000 0.482 406 Y N 1.619 122.096 120.300 0.296 0.000 2.459 406 Y HA 0.498 5.048 4.550 0.000 0.000 0.349 406 Y C 1.274 177.351 175.900 0.295 0.000 1.266 406 Y CA -0.185 58.116 58.100 0.335 0.000 1.483 406 Y CB 0.892 39.640 38.460 0.481 0.000 1.362 406 Y HN 0.800 nan 8.280 nan 0.000 0.628 407 S N -0.532 115.259 115.700 0.151 0.000 2.556 407 S HA 0.907 5.377 4.470 0.000 0.000 0.271 407 S C -0.573 173.553 174.600 -0.790 0.000 1.135 407 S CA -0.486 57.509 58.200 -0.342 0.000 0.858 407 S CB 2.045 65.322 63.200 0.128 0.000 1.114 407 S HN 1.001 nan 8.310 nan 0.000 0.468 408 G N 0.526 108.308 108.800 -1.697 0.000 2.704 408 G HA2 0.633 4.593 3.960 0.000 0.000 0.293 408 G HA3 0.633 4.593 3.960 0.000 0.000 0.293 408 G C -0.679 173.607 174.900 -1.022 0.000 1.421 408 G CA -0.417 44.022 45.100 -1.102 0.000 0.870 408 G HN 1.319 nan 8.290 nan 0.000 0.492 409 S N -0.691 114.745 115.700 -0.440 0.000 2.601 409 S HA 0.823 5.293 4.470 0.000 0.000 0.271 409 S C -0.408 174.381 174.600 0.313 0.000 1.305 409 S CA -0.386 57.673 58.200 -0.234 0.000 1.022 409 S CB 0.846 63.965 63.200 -0.134 0.000 0.940 409 S HN 1.612 nan 8.310 nan 0.000 0.525 410 F N -0.428 119.664 119.950 0.237 0.000 2.645 410 F HA 0.866 5.393 4.527 0.000 0.000 0.310 410 F C -0.972 174.989 175.800 0.267 0.000 1.102 410 F CA -1.220 56.974 58.000 0.324 0.000 0.952 410 F CB 0.611 39.860 39.000 0.416 0.000 1.326 410 F HN 0.521 nan 8.300 nan 0.000 0.456 411 V N 1.456 121.547 119.914 0.296 0.000 4.781 411 V HA 0.601 4.721 4.120 0.000 0.000 0.288 411 V C 0.295 176.476 176.094 0.146 0.000 1.442 411 V CA 0.060 62.429 62.300 0.115 0.000 0.846 411 V CB 1.486 33.430 31.823 0.201 0.000 1.330 411 V HN 1.426 nan 8.190 nan 0.000 0.450 412 L N -0.925 120.336 121.223 0.065 0.000 2.346 412 L HA -0.195 4.145 4.340 0.000 0.000 0.468 412 L C 1.163 178.052 176.870 0.032 0.000 0.714 412 L CA 2.743 57.611 54.840 0.048 0.000 3.079 412 L CB -1.755 40.335 42.059 0.052 0.000 0.758 412 L HN 0.681 nan 8.230 nan 0.000 0.731 413 T N -0.847 113.723 114.554 0.027 0.000 3.039 413 T HA 0.467 4.817 4.350 0.000 0.000 0.250 413 T C 1.434 176.138 174.700 0.007 0.000 1.052 413 T CA 1.363 63.470 62.100 0.012 0.000 1.125 413 T CB 0.315 69.181 68.868 -0.003 0.000 0.908 413 T HN 1.355 nan 8.240 nan 0.000 0.473 414 G N 0.906 109.712 108.800 0.010 0.000 2.225 414 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 414 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 414 G C 0.058 174.957 174.900 -0.002 0.000 0.988 414 G CA 0.031 45.135 45.100 0.006 0.000 0.625 414 G HN 0.384 nan 8.290 nan 0.000 0.527 415 L N 1.690 122.908 121.223 -0.008 0.000 2.476 415 L HA 0.423 4.763 4.340 0.000 0.000 0.255 415 L C 1.450 178.313 176.870 -0.012 0.000 1.218 415 L CA 0.653 55.483 54.840 -0.018 0.000 0.819 415 L CB 0.613 42.653 42.059 -0.032 0.000 1.119 415 L HN 0.368 nan 8.230 nan 0.000 0.485 416 D N -1.239 119.151 120.400 -0.017 0.000 2.358 416 D HA 0.122 4.762 4.640 0.000 0.000 0.224 416 D C -0.023 176.269 176.300 -0.014 0.000 1.123 416 D CA -0.233 53.760 54.000 -0.012 0.000 0.833 416 D CB -0.243 40.550 40.800 -0.012 0.000 0.946 416 D HN 0.446 nan 8.370 nan 0.000 0.505 417 c N -1.878 116.710 118.600 -0.020 0.000 3.332 417 c HA 0.683 5.253 4.570 0.000 0.000 0.329 417 c C -0.537 173.535 174.090 -0.030 0.000 1.434 417 c CA -1.374 54.941 56.329 -0.024 0.000 1.314 417 c CB 0.539 43.029 42.510 -0.033 0.000 1.664 417 c HN 0.114 nan 8.230 nan 0.000 0.457 418 I N 2.311 122.861 120.570 -0.034 0.000 2.297 418 I HA 0.361 4.531 4.170 0.000 0.000 0.291 418 I C 0.656 176.718 176.117 -0.091 0.000 1.033 418 I CA -0.023 61.258 61.300 -0.032 0.000 1.253 418 I CB 0.601 38.605 38.000 0.006 0.000 1.396 418 I HN 0.717 nan 8.210 nan 0.000 0.476 419 R N 9.701 130.135 120.500 -0.110 0.000 2.316 419 R HA 0.301 4.641 4.340 0.000 0.000 0.314 419 R C -2.443 173.696 176.300 -0.268 0.000 1.069 419 R CA -1.199 54.786 56.100 -0.192 0.000 0.959 419 R CB 0.727 30.916 30.300 -0.184 0.000 0.987 419 R HN 0.258 nan 8.270 nan 0.000 0.446 420 P HA 0.166 nan 4.420 nan 0.000 0.286 420 P C -0.811 176.275 177.300 -0.357 0.000 1.269 420 P CA -0.405 62.326 63.100 -0.615 0.000 0.787 420 P CB 1.125 32.100 31.700 -1.208 0.000 0.920 421 c N 3.845 122.238 118.600 -0.345 0.000 3.044 421 c HA 0.841 5.411 4.570 0.000 0.000 0.315 421 c C -0.307 173.628 174.090 -0.258 0.000 1.320 421 c CA -0.311 55.745 56.329 -0.455 0.000 1.582 421 c CB 1.345 42.983 42.510 -1.452 0.000 2.039 421 c HN 0.718 nan 8.230 nan 0.000 0.466 422 F N -0.078 119.698 119.950 -0.291 0.000 2.645 422 F HA 0.865 5.392 4.527 0.000 0.000 0.310 422 F C -1.273 174.632 175.800 0.175 0.000 1.102 422 F CA -1.156 56.639 58.000 -0.342 0.000 0.952 422 F CB 0.868 39.215 39.000 -1.087 0.000 1.326 422 F HN 0.825 nan 8.300 nan 0.000 0.456 423 W N 1.317 122.775 121.300 0.265 0.000 2.820 423 W HA 0.878 5.538 4.660 0.000 0.000 0.350 423 W C -2.260 174.396 176.519 0.229 0.000 1.116 423 W CA -1.585 55.874 57.345 0.191 0.000 1.146 423 W CB 1.044 30.619 29.460 0.192 0.000 1.433 423 W HN 0.538 nan 8.180 nan 0.000 0.561 424 V N 1.229 121.470 119.914 0.546 0.000 2.638 424 V HA 0.190 4.310 4.120 0.000 0.000 0.306 424 V C -0.296 176.084 176.094 0.478 0.000 1.052 424 V CA -0.818 61.680 62.300 0.329 0.000 0.885 424 V CB 1.710 33.496 31.823 -0.061 0.000 0.999 424 V HN 0.620 nan 8.190 nan 0.000 0.424 425 E N 4.659 125.186 120.200 0.545 0.000 2.200 425 E HA 0.435 4.785 4.350 0.000 0.000 0.283 425 E C -1.274 175.492 176.600 0.276 0.000 1.015 425 E CA -0.552 56.077 56.400 0.381 0.000 0.819 425 E CB 1.065 31.012 29.700 0.413 0.000 1.081 425 E HN 0.640 nan 8.360 nan 0.000 0.397 426 L N 6.985 128.335 121.223 0.213 0.000 2.287 426 L HA 0.387 4.727 4.340 0.000 0.000 0.280 426 L C -0.002 176.972 176.870 0.173 0.000 1.055 426 L CA -0.528 54.441 54.840 0.216 0.000 0.863 426 L CB 0.374 42.559 42.059 0.211 0.000 1.245 426 L HN 0.492 nan 8.230 nan 0.000 0.432 427 I N 4.101 124.764 120.570 0.154 0.000 2.416 427 I HA 0.243 4.413 4.170 0.000 0.000 0.288 427 I C 0.233 176.334 176.117 -0.027 0.000 1.051 427 I CA -0.206 61.125 61.300 0.051 0.000 1.375 427 I CB 0.385 38.383 38.000 -0.003 0.000 1.407 427 I HN 0.512 nan 8.210 nan 0.000 0.516 428 R N 4.507 124.983 120.500 -0.041 0.000 2.711 428 R HA 0.803 5.143 4.340 0.000 0.000 0.284 428 R C 0.224 176.278 176.300 -0.409 0.000 0.968 428 R CA -0.495 55.505 56.100 -0.166 0.000 0.924 428 R CB 1.627 31.943 30.300 0.026 0.000 1.162 428 R HN 0.902 nan 8.270 nan 0.000 0.465 429 G N 1.601 110.009 108.800 -0.654 0.000 2.445 429 G HA2 -0.215 3.745 3.960 0.000 0.000 0.212 429 G HA3 -0.215 3.745 3.960 0.000 0.000 0.212 429 G C -0.837 173.713 174.900 -0.583 0.000 1.217 429 G CA -0.753 43.811 45.100 -0.893 0.000 1.002 429 G HN 0.488 nan 8.290 nan 0.000 0.574 430 R N 1.312 121.526 120.500 -0.478 0.000 2.641 430 R HA 0.414 4.754 4.340 0.000 0.000 0.269 430 R C -1.251 174.897 176.300 -0.254 0.000 1.074 430 R CA -0.640 55.272 56.100 -0.314 0.000 1.133 430 R CB 0.836 31.000 30.300 -0.228 0.000 1.029 430 R HN 0.352 nan 8.270 nan 0.000 0.488 431 P HA 0.003 nan 4.420 nan 0.000 0.235 431 P C 0.223 177.388 177.300 -0.225 0.000 1.177 431 P CA 0.670 63.661 63.100 -0.183 0.000 0.785 431 P CB 0.415 32.044 31.700 -0.119 0.000 0.885 432 K N 0.345 120.533 120.400 -0.353 0.000 2.148 432 K HA 0.013 4.333 4.320 0.000 0.000 0.204 432 K C 0.922 177.357 176.600 -0.275 0.000 1.050 432 K CA 0.969 57.012 56.287 -0.407 0.000 0.942 432 K CB 0.001 31.905 32.500 -0.993 0.000 0.724 432 K HN 0.440 nan 8.250 nan 0.000 0.446 436 T N -1.019 113.355 114.554 -0.301 0.000 2.888 436 T HA 0.750 5.101 4.350 0.000 0.000 0.288 436 T C 1.199 175.740 174.700 -0.266 0.000 1.063 436 T CA -0.806 61.068 62.100 -0.376 0.000 1.010 436 T CB 0.967 69.220 68.868 -1.025 0.000 1.214 436 T HN 0.740 nan 8.240 nan 0.000 0.533 437 I N -2.261 118.246 120.570 -0.105 0.000 3.728 437 I HA 0.400 4.570 4.170 0.000 0.000 0.307 437 I C 0.257 176.413 176.117 0.065 0.000 1.276 437 I CA -0.776 60.535 61.300 0.019 0.000 1.285 437 I CB -0.078 37.997 38.000 0.125 0.000 1.038 437 I HN 0.598 nan 8.210 nan 0.000 0.445 438 W N 0.909 122.177 121.300 -0.054 0.000 2.967 438 W HA 0.725 5.385 4.660 0.000 0.000 0.342 438 W C -1.332 175.137 176.519 -0.084 0.000 1.162 438 W CA -1.060 56.252 57.345 -0.056 0.000 1.085 438 W CB 0.614 30.043 29.460 -0.051 0.000 1.460 438 W HN -0.326 nan 8.180 nan 0.000 0.584 439 T N 1.587 116.302 114.554 0.270 0.000 2.971 439 T HA 0.477 4.827 4.350 0.000 0.000 0.304 439 T C -1.148 173.737 174.700 0.308 0.000 1.038 439 T CA -0.260 61.914 62.100 0.123 0.000 1.007 439 T CB 2.046 70.911 68.868 -0.005 0.000 1.055 439 T HN 0.543 nan 8.240 nan 0.000 0.451 440 S N 0.855 116.745 115.700 0.316 0.000 2.656 440 S HA 0.889 5.359 4.470 0.000 0.000 0.273 440 S C -1.134 173.551 174.600 0.142 0.000 1.168 440 S CA -0.482 57.850 58.200 0.220 0.000 0.817 440 S CB 1.718 65.041 63.200 0.205 0.000 1.146 440 S HN 1.091 nan 8.310 nan 0.000 0.475 441 G N 0.695 109.542 108.800 0.078 0.000 2.620 441 G HA2 0.611 4.572 3.960 0.000 0.000 0.301 441 G HA3 0.611 4.572 3.960 0.000 0.000 0.301 441 G C -1.024 173.896 174.900 0.034 0.000 1.347 441 G CA -0.289 44.850 45.100 0.064 0.000 0.971 441 G HN 0.636 nan 8.290 nan 0.000 0.488 442 S N -0.864 114.873 115.700 0.062 0.000 2.738 442 S HA 0.853 5.323 4.470 0.000 0.000 0.284 442 S C 0.307 174.937 174.600 0.050 0.000 1.146 442 S CA -0.298 57.924 58.200 0.038 0.000 0.997 442 S CB 1.391 64.636 63.200 0.076 0.000 1.081 442 S HN 1.335 nan 8.310 nan 0.000 0.553 443 S N 0.322 116.039 115.700 0.028 0.000 2.564 443 S HA 0.794 5.264 4.470 0.000 0.000 0.274 443 S C -0.824 173.810 174.600 0.057 0.000 1.124 443 S CA -0.916 57.322 58.200 0.063 0.000 0.869 443 S CB 0.902 64.098 63.200 -0.006 0.000 1.105 443 S HN 0.730 nan 8.310 nan 0.000 0.472 444 I N -0.727 119.907 120.570 0.106 0.000 3.042 444 I HA 0.926 5.096 4.170 0.000 0.000 0.310 444 I C -0.634 175.489 176.117 0.011 0.000 1.117 444 I CA -0.981 60.317 61.300 -0.003 0.000 1.003 444 I CB 2.261 40.290 38.000 0.048 0.000 1.228 444 I HN 0.899 nan 8.210 nan 0.000 0.443 445 S N 1.805 117.358 115.700 -0.244 0.000 2.579 445 S HA 0.830 5.301 4.470 0.000 0.000 0.272 445 S C -1.336 172.929 174.600 -0.558 0.000 1.141 445 S CA -0.604 57.525 58.200 -0.118 0.000 0.843 445 S CB 1.879 65.236 63.200 0.261 0.000 1.122 445 S HN 0.576 nan 8.310 nan 0.000 0.468 446 F N -0.516 119.177 119.950 -0.428 0.000 2.626 446 F HA 0.749 5.276 4.527 0.000 0.000 0.311 446 F C -0.087 175.582 175.800 -0.217 0.000 1.088 446 F CA -0.896 56.901 58.000 -0.338 0.000 0.949 446 F CB 1.762 40.478 39.000 -0.472 0.000 1.322 446 F HN 0.829 nan 8.300 nan 0.000 0.461 447 c N 0.822 119.478 118.600 0.093 0.000 2.614 447 c HA 0.659 5.229 4.570 0.000 0.000 0.320 447 c C 1.563 175.621 174.090 -0.052 0.000 1.200 447 c CA -0.137 56.148 56.329 -0.074 0.000 1.700 447 c CB 1.242 43.554 42.510 -0.329 0.000 2.275 447 c HN 1.075 nan 8.230 nan 0.000 0.492 448 G N 1.088 109.719 108.800 -0.282 0.000 2.988 448 G HA2 0.054 4.014 3.960 0.000 0.000 0.204 448 G HA3 0.054 4.014 3.960 0.000 0.000 0.204 448 G C 0.327 174.857 174.900 -0.617 0.000 1.378 448 G CA 1.709 46.400 45.100 -0.681 0.000 0.781 448 G HN 1.426 nan 8.290 nan 0.000 0.738 449 V N -0.453 119.214 119.914 -0.411 0.000 3.322 449 V HA -0.143 3.977 4.120 0.000 0.000 0.477 449 V C 0.544 176.454 176.094 -0.306 0.000 0.682 449 V CA 0.396 62.518 62.300 -0.297 0.000 2.020 449 V CB -0.485 31.211 31.823 -0.212 0.000 2.473 449 V HN 0.785 nan 8.190 nan 0.000 0.500 450 N N 1.151 119.723 118.700 -0.213 0.000 2.299 450 N HA 0.101 4.841 4.740 0.000 0.000 0.187 450 N C 0.857 176.289 175.510 -0.130 0.000 1.099 450 N CA 0.845 53.785 53.050 -0.183 0.000 0.867 450 N CB 0.444 38.844 38.487 -0.145 0.000 0.974 450 N HN 1.000 nan 8.380 nan 0.000 0.477 451 S N -1.260 114.375 115.700 -0.108 0.000 2.566 451 S HA 0.303 4.773 4.470 0.000 0.000 0.277 451 S C 0.033 174.600 174.600 -0.054 0.000 1.150 451 S CA -0.724 57.436 58.200 -0.066 0.000 1.032 451 S CB 0.829 64.002 63.200 -0.046 0.000 1.157 451 S HN -0.032 nan 8.310 nan 0.000 0.507 452 D N 0.617 121.004 120.400 -0.021 0.000 2.312 452 D HA 0.625 5.265 4.640 0.000 0.000 0.248 452 D C 0.044 176.363 176.300 0.031 0.000 1.086 452 D CA 0.169 54.172 54.000 0.004 0.000 0.948 452 D CB 1.659 42.468 40.800 0.015 0.000 1.162 452 D HN 0.795 nan 8.370 nan 0.000 0.446 453 T N -2.339 112.255 114.554 0.066 0.000 2.696 453 T HA 0.721 5.071 4.350 0.000 0.000 0.291 453 T C -0.431 174.367 174.700 0.163 0.000 1.095 453 T CA -0.749 61.427 62.100 0.126 0.000 1.026 453 T CB 1.049 70.001 68.868 0.141 0.000 1.390 453 T HN 0.315 nan 8.240 nan 0.000 0.513 454 V N -2.549 117.512 119.914 0.245 0.000 3.120 454 V HA 0.942 5.062 4.120 0.000 0.000 0.303 454 V C 0.115 176.440 176.094 0.385 0.000 1.238 454 V CA -0.613 61.835 62.300 0.247 0.000 1.008 454 V CB 1.333 33.252 31.823 0.159 0.000 1.064 454 V HN 1.454 nan 8.190 nan 0.000 0.434 455 G N 0.875 109.873 108.800 0.330 0.000 2.448 455 G HA2 0.620 4.580 3.960 0.000 0.000 0.285 455 G HA3 0.620 4.580 3.960 0.000 0.000 0.285 455 G C -1.334 173.797 174.900 0.384 0.000 1.176 455 G CA -0.178 45.160 45.100 0.396 0.000 0.852 455 G HN 1.197 nan 8.290 nan 0.000 0.530 456 W N -0.550 120.779 121.300 0.049 0.000 2.727 456 W HA 0.588 5.248 4.660 0.000 0.000 0.445 456 W C -1.016 175.355 176.519 -0.247 0.000 1.002 456 W CA -0.850 56.314 57.345 -0.301 0.000 1.253 456 W CB 1.026 29.987 29.460 -0.831 0.000 1.435 456 W HN 0.678 nan 8.180 nan 0.000 0.623 457 S N 1.847 117.086 115.700 -0.770 0.000 2.707 457 S HA 0.488 4.958 4.470 0.000 0.000 0.312 457 S C -1.392 172.814 174.600 -0.657 0.000 1.116 457 S CA -0.435 57.476 58.200 -0.482 0.000 1.078 457 S CB 0.127 63.076 63.200 -0.419 0.000 0.997 457 S HN 0.315 nan 8.310 nan 0.000 0.477 458 W N 6.675 127.968 121.300 -0.013 0.000 2.024 458 W HA 0.294 4.954 4.660 0.000 0.000 0.318 458 W C -2.628 173.917 176.519 0.043 0.000 0.817 458 W CA -1.899 55.450 57.345 0.006 0.000 1.745 458 W CB 0.463 30.027 29.460 0.173 0.000 1.940 458 W HN 0.512 nan 8.180 nan 0.000 0.346 459 P HA 0.044 nan 4.420 nan 0.000 0.277 459 P C 0.791 178.177 177.300 0.142 0.000 1.271 459 P CA 0.061 63.236 63.100 0.125 0.000 0.795 459 P CB 1.443 33.161 31.700 0.030 0.000 1.101 460 D N -0.184 120.310 120.400 0.157 0.000 2.092 460 D HA -0.116 4.524 4.640 0.000 0.000 0.193 460 D C 1.420 177.800 176.300 0.133 0.000 0.994 460 D CA 2.735 56.829 54.000 0.157 0.000 0.828 460 D CB -0.701 40.211 40.800 0.187 0.000 0.963 460 D HN 0.636 nan 8.370 nan 0.000 0.450 461 G N -0.779 108.096 108.800 0.124 0.000 2.195 461 G HA2 -0.179 3.781 3.960 0.000 0.000 0.246 461 G HA3 -0.179 3.781 3.960 0.000 0.000 0.246 461 G C 0.466 175.448 174.900 0.137 0.000 0.984 461 G CA 0.541 45.704 45.100 0.104 0.000 0.633 461 G HN 0.797 nan 8.290 nan 0.000 0.525 462 A N 0.421 123.352 122.820 0.185 0.000 2.386 462 A HA 0.611 4.931 4.320 0.000 0.000 0.248 462 A C 0.485 178.224 177.584 0.258 0.000 1.082 462 A CA 0.738 52.933 52.037 0.263 0.000 0.789 462 A CB 0.199 19.409 19.000 0.349 0.000 1.025 462 A HN 1.243 nan 8.150 nan 0.000 0.490 463 E N 2.005 122.393 120.200 0.313 0.000 2.129 463 E HA 0.590 4.940 4.350 0.000 0.000 0.268 463 E C -1.087 175.734 176.600 0.367 0.000 0.900 463 E CA -0.608 55.949 56.400 0.262 0.000 0.755 463 E CB 0.870 30.675 29.700 0.175 0.000 1.117 463 E HN 0.509 nan 8.360 nan 0.000 0.410 464 L N 2.971 124.353 121.223 0.265 0.000 2.365 464 L HA 0.598 4.938 4.340 0.000 0.000 0.267 464 L C -1.532 175.449 176.870 0.184 0.000 1.033 464 L CA -2.324 52.664 54.840 0.247 0.000 0.802 464 L CB 0.268 42.355 42.059 0.046 0.000 1.267 464 L HN 0.592 nan 8.230 nan 0.000 0.457 465 P HA 0.288 nan 4.420 nan 0.000 0.275 465 P C -0.994 176.592 177.300 0.478 0.000 1.266 465 P CA -0.295 62.938 63.100 0.222 0.000 0.793 465 P CB 0.679 32.464 31.700 0.142 0.000 1.074 466 F N -0.751 119.366 119.950 0.278 0.000 2.403 466 F HA 0.177 4.704 4.527 0.000 0.000 0.326 466 F C 2.106 177.988 175.800 0.138 0.000 1.099 466 F CA -1.049 57.075 58.000 0.206 0.000 1.036 466 F CB -0.595 38.533 39.000 0.213 0.000 1.336 466 F HN 0.221 nan 8.300 nan 0.000 0.497 467 T N 1.102 115.786 114.554 0.217 0.000 2.918 467 T HA -0.043 4.307 4.350 0.000 0.000 0.271 467 T C 0.813 175.599 174.700 0.144 0.000 1.104 467 T CA 1.066 63.236 62.100 0.116 0.000 1.114 467 T CB -0.622 68.262 68.868 0.026 0.000 0.855 467 T HN 0.389 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.705 120.570 0.224 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.430 61.300 0.216 0.000 1.566 468 I CB 0.000 38.102 38.000 0.169 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494