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 2p55_1_A DATA FIRST_RESID 61 DATA SEQUENCE MELKDDDFEK ISELGAGNGG VVFKVSHKPS GLVMARKLIH LEIKPAIRNQ DATA SEQUENCE IIRELQVLHE CNSPYIVGFY GAFYSDGEIS ICMEHMDGGS LDQVLKKAGR DATA SEQUENCE IPEQILGKVS IAVIKGLTYL REKHKIMHRD VKPSNILVNS RGEIKLCDFG DATA SEQUENCE VSGQLIDSMA XXXVGTRSYM SPERLQGTHY SVQSDIWSMG LSLVEMAVGR DATA SEQUENCE YPIPPPDAKE LELMFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPPMAI DATA SEQUENCE FELLDYIVNE PPPKLPSGVF SLEFQDFVNK CLIKNPAERA DLKQLMVHAF DATA SEQUENCE IKRSDAEEVD FAGWLCSTIG LN 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 61 M HA 0.000 nan 4.480 nan 0.000 0.227 61 M C 0.000 176.343 176.300 0.072 0.000 1.140 61 M CA 0.000 55.334 55.300 0.057 0.000 0.988 61 M CB 0.000 32.642 32.600 0.071 0.000 1.302 62 E N 2.697 122.934 120.200 0.060 0.000 2.200 62 E HA 0.397 4.748 4.350 0.001 0.000 0.283 62 E C -1.350 175.284 176.600 0.056 0.000 1.015 62 E CA -0.622 55.819 56.400 0.069 0.000 0.819 62 E CB 1.224 30.953 29.700 0.048 0.000 1.081 62 E HN 0.410 nan 8.360 nan 0.000 0.397 63 L N 3.866 125.137 121.223 0.080 0.000 2.395 63 L HA 0.338 4.679 4.340 0.001 0.000 0.269 63 L C 0.123 176.815 176.870 -0.296 0.000 1.133 63 L CA 0.491 55.370 54.840 0.065 0.000 0.812 63 L CB 0.762 43.002 42.059 0.302 0.000 1.125 63 L HN 0.429 nan 8.230 nan 0.000 0.452 64 K N 0.403 120.592 120.400 -0.352 0.000 2.532 64 K HA 0.220 4.540 4.320 0.001 0.000 0.265 64 K C 0.101 176.502 176.600 -0.331 0.000 0.948 64 K CA -0.553 55.413 56.287 -0.535 0.000 0.842 64 K CB 1.835 34.211 32.500 -0.208 0.000 1.392 64 K HN 0.559 nan 8.250 nan 0.000 0.436 65 D N 0.514 120.738 120.400 -0.293 0.000 2.097 65 D HA -0.167 4.474 4.640 0.001 0.000 0.197 65 D C 1.007 177.404 176.300 0.161 0.000 0.984 65 D CA 1.840 55.902 54.000 0.104 0.000 0.826 65 D CB 0.339 41.219 40.800 0.133 0.000 0.973 65 D HN 0.629 nan 8.370 nan 0.000 0.460 66 D N -0.265 120.161 120.400 0.044 0.000 2.350 66 D HA -0.141 4.500 4.640 0.001 0.000 0.216 66 D C 0.708 177.006 176.300 -0.004 0.000 0.968 66 D CA 0.495 54.508 54.000 0.023 0.000 0.894 66 D CB -0.348 40.444 40.800 -0.014 0.000 0.909 66 D HN 0.247 nan 8.370 nan 0.000 0.520 67 D N -0.737 119.647 120.400 -0.026 0.000 2.349 67 D HA 0.117 4.758 4.640 0.001 0.000 0.224 67 D C -0.229 175.900 176.300 -0.286 0.000 1.029 67 D CA 0.094 53.975 54.000 -0.198 0.000 0.879 67 D CB -0.055 40.562 40.800 -0.304 0.000 0.906 67 D HN 0.200 nan 8.370 nan 0.000 0.528 68 F N 0.290 120.256 119.950 0.026 0.000 2.541 68 F HA 0.408 4.936 4.527 0.001 0.000 0.331 68 F C 0.464 176.264 175.800 -0.000 0.000 1.057 68 F CA -0.963 57.071 58.000 0.056 0.000 0.975 68 F CB 1.786 40.854 39.000 0.113 0.000 1.246 68 F HN -0.396 nan 8.300 nan 0.000 0.484 69 E N 1.729 122.053 120.200 0.207 0.000 2.294 69 E HA 0.216 4.567 4.350 0.001 0.000 0.272 69 E C -1.510 175.123 176.600 0.055 0.000 0.896 69 E CA -0.783 55.662 56.400 0.076 0.000 0.802 69 E CB 1.143 30.856 29.700 0.021 0.000 1.267 69 E HN 0.489 nan 8.360 nan 0.000 0.406 70 K N 4.271 124.658 120.400 -0.021 0.000 2.451 70 K HA 0.125 4.446 4.320 0.001 0.000 0.280 70 K C 0.643 177.236 176.600 -0.011 0.000 1.020 70 K CA 0.338 56.584 56.287 -0.069 0.000 1.008 70 K CB 0.857 33.212 32.500 -0.241 0.000 0.917 70 K HN 0.508 nan 8.250 nan 0.000 0.478 71 I N 0.559 121.151 120.570 0.036 0.000 2.834 71 I HA -0.115 4.056 4.170 0.001 0.000 0.239 71 I C 1.100 177.255 176.117 0.064 0.000 1.073 71 I CA 0.471 61.795 61.300 0.039 0.000 1.459 71 I CB 0.189 38.207 38.000 0.031 0.000 1.288 71 I HN 0.699 nan 8.210 nan 0.000 0.455 72 S N -0.729 115.042 115.700 0.119 0.000 2.903 72 S HA 0.428 4.898 4.470 0.001 0.000 0.314 72 S C -0.834 173.936 174.600 0.284 0.000 1.177 72 S CA -0.757 57.535 58.200 0.154 0.000 0.859 72 S CB 2.088 65.354 63.200 0.109 0.000 1.265 72 S HN 0.181 nan 8.310 nan 0.000 0.584 73 E N -0.038 120.296 120.200 0.223 0.000 2.191 73 E HA 0.442 4.793 4.350 0.001 0.000 0.263 73 E C -0.200 176.421 176.600 0.035 0.000 0.881 73 E CA -0.447 56.048 56.400 0.159 0.000 0.757 73 E CB 1.381 31.156 29.700 0.124 0.000 1.147 73 E HN 0.659 nan 8.360 nan 0.000 0.414 74 L N 3.114 124.326 121.223 -0.018 0.000 2.375 74 L HA 0.297 4.638 4.340 0.001 0.000 0.215 74 L C 0.999 177.840 176.870 -0.048 0.000 1.108 74 L CA 0.788 55.627 54.840 -0.001 0.000 0.830 74 L CB 0.260 42.336 42.059 0.028 0.000 0.959 74 L HN 0.724 nan 8.230 nan 0.000 0.457 75 G N -1.283 107.449 108.800 -0.114 0.000 2.356 75 G HA2 0.484 4.445 3.960 0.001 0.000 0.300 75 G HA3 0.484 4.445 3.960 0.001 0.000 0.300 75 G C -1.974 172.833 174.900 -0.154 0.000 1.331 75 G CA -0.210 44.828 45.100 -0.102 0.000 0.905 75 G HN 0.180 nan 8.290 nan 0.000 0.587 76 A N -1.720 121.035 122.820 -0.107 0.000 2.557 76 A HA 1.246 5.567 4.320 0.001 0.000 0.292 76 A C -0.019 177.529 177.584 -0.061 0.000 1.139 76 A CA 0.152 52.125 52.037 -0.107 0.000 0.665 76 A CB 1.318 20.248 19.000 -0.117 0.000 1.285 76 A HN 2.883 nan 8.150 nan 0.000 0.433 77 G N -0.076 108.693 108.800 -0.050 0.000 2.308 77 G HA2 0.396 4.356 3.960 0.001 0.000 0.288 77 G HA3 0.396 4.356 3.960 0.001 0.000 0.288 77 G C -0.498 174.391 174.900 -0.019 0.000 1.722 77 G CA -0.112 44.972 45.100 -0.027 0.000 0.924 77 G HN 1.403 nan 8.290 nan 0.000 0.732 78 N N -0.016 118.677 118.700 -0.011 0.000 2.698 78 N HA -0.256 4.485 4.740 0.001 0.000 0.258 78 N C 1.494 177.004 175.510 -0.001 0.000 0.978 78 N CA 2.554 55.603 53.050 -0.002 0.000 0.777 78 N CB -0.573 37.917 38.487 0.006 0.000 0.907 78 N HN 2.279 nan 8.380 nan 0.000 0.543 79 G N -1.988 106.811 108.800 -0.002 0.000 2.481 79 G HA2 -0.122 3.838 3.960 0.001 0.000 0.200 79 G HA3 -0.122 3.838 3.960 0.001 0.000 0.200 79 G C 0.160 175.061 174.900 0.003 0.000 1.012 79 G CA -0.013 45.093 45.100 0.009 0.000 0.676 79 G HN 0.718 nan 8.290 nan 0.000 0.488 80 G N -0.111 108.675 108.800 -0.023 0.000 2.452 80 G HA2 0.775 4.736 3.960 0.001 0.000 0.324 80 G HA3 0.775 4.736 3.960 0.001 0.000 0.324 80 G C -0.465 174.383 174.900 -0.086 0.000 1.214 80 G CA 0.113 45.186 45.100 -0.045 0.000 0.947 80 G HN 1.494 nan 8.290 nan 0.000 0.478 81 V N -0.028 119.813 119.914 -0.122 0.000 2.495 81 V HA 0.811 4.931 4.120 0.001 0.000 0.298 81 V C -0.255 175.629 176.094 -0.351 0.000 1.031 81 V CA -1.182 60.953 62.300 -0.274 0.000 0.871 81 V CB 1.196 32.821 31.823 -0.331 0.000 0.988 81 V HN 0.936 nan 8.190 nan 0.000 0.432 82 V N 5.990 125.649 119.914 -0.425 0.000 2.444 82 V HA 0.727 4.848 4.120 0.001 0.000 0.294 82 V C -1.134 174.726 176.094 -0.389 0.000 1.022 82 V CA -0.389 61.733 62.300 -0.297 0.000 0.850 82 V CB 1.127 32.877 31.823 -0.121 0.000 0.992 82 V HN 0.767 nan 8.190 nan 0.000 0.426 83 F N 4.530 124.488 119.950 0.012 0.000 2.450 83 F HA 0.531 5.059 4.527 0.001 0.000 0.332 83 F C 0.473 176.313 175.800 0.068 0.000 1.093 83 F CA -0.708 57.312 58.000 0.032 0.000 1.003 83 F CB 1.749 40.758 39.000 0.015 0.000 1.151 83 F HN 0.437 nan 8.300 nan 0.000 0.474 84 K N 3.506 124.074 120.400 0.281 0.000 2.349 84 K HA 0.441 4.761 4.320 0.001 0.000 0.289 84 K C -0.820 175.883 176.600 0.171 0.000 1.064 84 K CA -0.278 56.136 56.287 0.211 0.000 0.947 84 K CB 0.255 32.839 32.500 0.139 0.000 1.007 84 K HN 0.599 nan 8.250 nan 0.000 0.478 85 V N -0.006 120.009 119.914 0.167 0.000 3.158 85 V HA 0.645 4.766 4.120 0.001 0.000 0.315 85 V C -0.733 175.464 176.094 0.173 0.000 1.148 85 V CA -0.987 61.422 62.300 0.182 0.000 1.042 85 V CB 1.745 33.721 31.823 0.255 0.000 1.101 85 V HN 0.645 nan 8.190 nan 0.000 0.448 86 S N -0.414 115.397 115.700 0.185 0.000 2.519 86 S HA 0.403 4.874 4.470 0.001 0.000 0.309 86 S C -0.686 173.968 174.600 0.090 0.000 1.100 86 S CA -0.540 57.722 58.200 0.104 0.000 1.059 86 S CB 0.500 63.716 63.200 0.026 0.000 1.008 86 S HN 1.100 nan 8.310 nan 0.000 0.478 87 H N 5.505 124.485 119.070 -0.149 0.000 2.969 87 H HA 0.250 4.807 4.556 0.001 0.000 0.269 87 H C 1.089 176.227 175.328 -0.316 0.000 1.223 87 H CA -0.205 55.570 56.048 -0.455 0.000 1.400 87 H CB 0.431 29.905 29.762 -0.480 0.000 1.500 87 H HN 0.724 nan 8.280 nan 0.000 0.486 88 K N 3.709 123.840 120.400 -0.448 0.000 2.059 88 K HA -0.130 4.191 4.320 0.001 0.000 0.212 88 K C -0.723 175.653 176.600 -0.373 0.000 1.050 88 K CA 1.583 57.673 56.287 -0.329 0.000 0.927 88 K CB -0.740 31.611 32.500 -0.249 0.000 0.714 88 K HN 0.584 nan 8.250 nan 0.000 0.447 89 P HA -0.085 nan 4.420 nan 0.000 0.223 89 P C 1.090 178.211 177.300 -0.299 0.000 1.151 89 P CA 1.440 64.294 63.100 -0.410 0.000 0.787 89 P CB 0.212 31.637 31.700 -0.458 0.000 0.788 90 S N -2.163 113.347 115.700 -0.317 0.000 2.514 90 S HA 0.368 4.838 4.470 0.001 0.000 0.223 90 S C 1.713 176.262 174.600 -0.085 0.000 1.046 90 S CA 0.733 58.870 58.200 -0.105 0.000 0.914 90 S CB -0.616 62.622 63.200 0.063 0.000 0.807 90 S HN 0.257 nan 8.310 nan 0.000 0.497 91 G N 1.210 109.943 108.800 -0.112 0.000 2.176 91 G HA2 -0.208 3.752 3.960 0.001 0.000 0.253 91 G HA3 -0.208 3.752 3.960 0.001 0.000 0.253 91 G C -0.056 174.815 174.900 -0.048 0.000 0.979 91 G CA 0.223 45.277 45.100 -0.076 0.000 0.641 91 G HN 0.540 nan 8.290 nan 0.000 0.530 92 L N 1.286 122.483 121.223 -0.043 0.000 2.410 92 L HA 0.394 4.734 4.340 0.001 0.000 0.273 92 L C 1.047 177.903 176.870 -0.024 0.000 1.152 92 L CA -0.522 54.286 54.840 -0.054 0.000 0.855 92 L CB 1.296 43.259 42.059 -0.159 0.000 1.129 92 L HN -0.015 nan 8.230 nan 0.000 0.463 93 V N 5.991 125.899 119.914 -0.010 0.000 2.508 93 V HA 0.213 4.333 4.120 0.001 0.000 0.281 93 V C 0.453 176.588 176.094 0.068 0.000 1.041 93 V CA 0.341 62.639 62.300 -0.002 0.000 1.016 93 V CB 1.181 32.956 31.823 -0.080 0.000 0.984 93 V HN 0.691 nan 8.190 nan 0.000 0.478 94 M N 3.817 123.493 119.600 0.126 0.000 2.619 94 M HA 0.672 5.152 4.480 0.001 0.000 0.297 94 M C -0.537 175.915 176.300 0.253 0.000 1.229 94 M CA -0.674 54.762 55.300 0.228 0.000 0.860 94 M CB 2.394 35.132 32.600 0.230 0.000 1.741 94 M HN 0.572 nan 8.290 nan 0.000 0.462 95 A N 2.161 125.142 122.820 0.269 0.000 2.260 95 A HA 0.630 4.951 4.320 0.001 0.000 0.314 95 A C -0.686 176.965 177.584 0.113 0.000 1.257 95 A CA -0.508 51.651 52.037 0.203 0.000 0.871 95 A CB 0.555 19.654 19.000 0.166 0.000 1.166 95 A HN 0.850 nan 8.150 nan 0.000 0.522 96 R N 2.750 123.295 120.500 0.074 0.000 2.310 96 R HA 0.364 4.704 4.340 0.001 0.000 0.324 96 R C -0.689 175.602 176.300 -0.015 0.000 0.955 96 R CA -0.425 55.657 56.100 -0.031 0.000 0.830 96 R CB 0.863 31.080 30.300 -0.138 0.000 1.154 96 R HN 0.750 nan 8.270 nan 0.000 0.458 97 K N 5.704 126.064 120.400 -0.066 0.000 2.213 97 K HA 0.291 4.612 4.320 0.001 0.000 0.270 97 K C -1.220 175.327 176.600 -0.088 0.000 1.002 97 K CA -0.478 55.766 56.287 -0.073 0.000 0.868 97 K CB 0.852 33.309 32.500 -0.072 0.000 1.093 97 K HN 0.463 nan 8.250 nan 0.000 0.454 98 L N 6.235 127.429 121.223 -0.050 0.000 2.296 98 L HA 0.471 4.812 4.340 0.001 0.000 0.286 98 L C -0.564 176.299 176.870 -0.011 0.000 1.023 98 L CA -0.667 54.154 54.840 -0.031 0.000 0.812 98 L CB 1.455 43.547 42.059 0.055 0.000 1.223 98 L HN 0.576 nan 8.230 nan 0.000 0.421 99 I N 2.196 122.759 120.570 -0.012 0.000 2.390 99 I HA 0.210 4.381 4.170 0.001 0.000 0.283 99 I C -0.282 175.873 176.117 0.063 0.000 1.016 99 I CA -0.678 60.636 61.300 0.023 0.000 1.151 99 I CB 1.079 39.078 38.000 -0.001 0.000 1.293 99 I HN 0.516 nan 8.210 nan 0.000 0.458 100 H N 7.185 126.259 119.070 0.005 0.000 3.026 100 H HA 0.454 5.011 4.556 0.001 0.000 0.289 100 H C -1.091 174.262 175.328 0.041 0.000 1.022 100 H CA 0.633 56.695 56.048 0.024 0.000 1.477 100 H CB 0.390 30.163 29.762 0.019 0.000 1.510 100 H HN 0.450 nan 8.280 nan 0.000 0.535 101 L N 4.824 125.965 121.223 -0.138 0.000 2.476 101 L HA 0.208 4.548 4.340 0.001 0.000 0.269 101 L C -0.247 176.590 176.870 -0.056 0.000 0.965 101 L CA -0.590 54.229 54.840 -0.036 0.000 0.845 101 L CB 2.157 44.226 42.059 0.016 0.000 1.259 101 L HN 0.640 nan 8.230 nan 0.000 0.403 102 E N 4.279 124.466 120.200 -0.022 0.000 1.842 102 E HA 0.253 4.603 4.350 0.001 0.000 0.278 102 E C -0.627 175.967 176.600 -0.010 0.000 1.171 102 E CA 0.096 56.492 56.400 -0.007 0.000 1.127 102 E CB 0.160 29.873 29.700 0.022 0.000 1.100 102 E HN 0.200 nan 8.360 nan 0.000 0.456 103 I N 2.155 122.709 120.570 -0.028 0.000 2.509 103 I HA 0.217 4.388 4.170 0.001 0.000 0.293 103 I C 0.399 176.461 176.117 -0.092 0.000 1.020 103 I CA -1.007 60.258 61.300 -0.057 0.000 1.088 103 I CB 1.797 39.755 38.000 -0.070 0.000 1.267 103 I HN 0.171 nan 8.210 nan 0.000 0.430 104 K N 6.560 126.916 120.400 -0.073 0.000 2.448 104 K HA 0.097 4.417 4.320 0.001 0.000 0.278 104 K C -1.428 175.102 176.600 -0.117 0.000 1.009 104 K CA -1.072 55.170 56.287 -0.075 0.000 0.995 104 K CB 0.643 33.114 32.500 -0.047 0.000 0.917 104 K HN 0.262 nan 8.250 nan 0.000 0.481 105 P HA -0.310 nan 4.420 nan 0.000 0.220 105 P C 0.756 177.987 177.300 -0.116 0.000 1.155 105 P CA 1.693 64.705 63.100 -0.146 0.000 0.880 105 P CB 0.160 31.809 31.700 -0.084 0.000 0.790 106 A N -0.552 122.224 122.820 -0.075 0.000 1.930 106 A HA -0.127 4.194 4.320 0.001 0.000 0.217 106 A C 1.959 179.511 177.584 -0.053 0.000 1.175 106 A CA 1.656 53.662 52.037 -0.051 0.000 0.627 106 A CB -1.360 17.620 19.000 -0.034 0.000 0.815 106 A HN 0.390 nan 8.150 nan 0.000 0.443 107 I N -2.739 117.792 120.570 -0.064 0.000 3.928 107 I HA 0.214 4.385 4.170 0.001 0.000 0.335 107 I C 1.472 177.546 176.117 -0.072 0.000 1.325 107 I CA 0.282 61.549 61.300 -0.054 0.000 1.107 107 I CB 0.177 38.153 38.000 -0.040 0.000 1.014 107 I HN 0.219 nan 8.210 nan 0.000 0.400 108 R N -0.498 119.930 120.500 -0.120 0.000 2.290 108 R HA 0.257 4.598 4.340 0.001 0.000 0.197 108 R C 1.300 177.544 176.300 -0.094 0.000 0.913 108 R CA 0.300 56.313 56.100 -0.146 0.000 1.040 108 R CB -0.904 29.198 30.300 -0.331 0.000 0.992 108 R HN 0.178 nan 8.270 nan 0.000 0.500 109 N N 1.281 119.937 118.700 -0.073 0.000 2.216 109 N HA -0.159 4.582 4.740 0.001 0.000 0.183 109 N C 1.483 176.992 175.510 -0.001 0.000 1.017 109 N CA 1.257 54.294 53.050 -0.022 0.000 0.861 109 N CB -0.074 38.403 38.487 -0.018 0.000 0.986 109 N HN 0.467 nan 8.380 nan 0.000 0.428 110 Q N 0.778 120.570 119.800 -0.013 0.000 2.050 110 Q HA -0.033 4.308 4.340 0.001 0.000 0.202 110 Q C 2.143 178.143 176.000 -0.001 0.000 0.980 110 Q CA 0.986 56.786 55.803 -0.005 0.000 0.840 110 Q CB -0.011 28.719 28.738 -0.012 0.000 0.898 110 Q HN 0.315 nan 8.270 nan 0.000 0.424 111 I N 0.475 121.041 120.570 -0.008 0.000 2.163 111 I HA -0.337 3.833 4.170 0.001 0.000 0.243 111 I C 2.255 178.379 176.117 0.011 0.000 1.085 111 I CA 1.207 62.504 61.300 -0.006 0.000 1.347 111 I CB -0.291 37.703 38.000 -0.010 0.000 1.044 111 I HN 0.284 nan 8.210 nan 0.000 0.408 112 I N 0.154 120.746 120.570 0.037 0.000 2.226 112 I HA -0.284 3.887 4.170 0.001 0.000 0.245 112 I C 2.777 178.944 176.117 0.083 0.000 1.100 112 I CA 1.252 62.600 61.300 0.080 0.000 1.374 112 I CB -0.331 37.739 38.000 0.116 0.000 1.057 112 I HN 0.172 nan 8.210 nan 0.000 0.413 113 R N 0.916 121.452 120.500 0.060 0.000 2.090 113 R HA -0.144 4.197 4.340 0.001 0.000 0.228 113 R C 2.058 178.383 176.300 0.041 0.000 1.110 113 R CA 1.267 57.403 56.100 0.060 0.000 0.973 113 R CB 0.017 30.344 30.300 0.044 0.000 0.869 113 R HN 0.360 nan 8.270 nan 0.000 0.440 114 E N 0.047 120.257 120.200 0.016 0.000 2.208 114 E HA -0.121 4.230 4.350 0.001 0.000 0.193 114 E C 1.609 178.183 176.600 -0.043 0.000 0.988 114 E CA 0.745 57.141 56.400 -0.007 0.000 0.828 114 E CB 0.126 29.817 29.700 -0.016 0.000 0.763 114 E HN 0.361 nan 8.360 nan 0.000 0.478 115 L N 0.942 122.135 121.223 -0.049 0.000 2.554 115 L HA -0.076 4.264 4.340 0.001 0.000 0.226 115 L C 2.016 178.768 176.870 -0.196 0.000 1.137 115 L CA 0.109 54.861 54.840 -0.148 0.000 0.863 115 L CB 0.014 42.017 42.059 -0.093 0.000 0.985 115 L HN 0.036 nan 8.230 nan 0.000 0.451 116 Q N -0.055 119.743 119.800 -0.005 0.000 2.291 116 Q HA -0.121 4.220 4.340 0.001 0.000 0.205 116 Q C 2.447 178.485 176.000 0.063 0.000 0.970 116 Q CA 1.532 57.413 55.803 0.131 0.000 0.876 116 Q CB -0.461 28.391 28.738 0.189 0.000 0.935 116 Q HN 0.595 nan 8.270 nan 0.000 0.455 117 V N -2.179 117.712 119.914 -0.038 0.000 2.720 117 V HA -0.170 3.950 4.120 0.001 0.000 0.256 117 V C 2.040 178.053 176.094 -0.135 0.000 1.082 117 V CA 1.113 63.395 62.300 -0.030 0.000 1.101 117 V CB -0.932 30.877 31.823 -0.024 0.000 0.693 117 V HN 0.198 nan 8.190 nan 0.000 0.479 118 L N -0.136 120.855 121.223 -0.386 0.000 2.261 118 L HA -0.155 4.185 4.340 0.001 0.000 0.216 118 L C 2.591 179.293 176.870 -0.279 0.000 1.114 118 L CA 1.986 56.462 54.840 -0.606 0.000 0.777 118 L CB -0.922 40.216 42.059 -1.534 0.000 0.910 118 L HN 0.409 nan 8.230 nan 0.000 0.440 119 H N -0.789 118.288 119.070 0.010 0.000 2.457 119 H HA -0.115 4.442 4.556 0.001 0.000 0.294 119 H C 1.632 177.057 175.328 0.162 0.000 1.064 119 H CA 0.798 57.003 56.048 0.261 0.000 1.330 119 H CB 0.374 30.298 29.762 0.270 0.000 1.395 119 H HN 0.137 nan 8.280 nan 0.000 0.541 120 E N -0.636 119.705 120.200 0.234 0.000 2.479 120 E HA 0.070 4.421 4.350 0.001 0.000 0.193 120 E C -0.305 176.462 176.600 0.279 0.000 1.049 120 E CA -0.040 56.510 56.400 0.249 0.000 0.870 120 E CB 0.042 29.910 29.700 0.280 0.000 0.944 120 E HN 0.274 nan 8.360 nan 0.000 0.492 121 C N 2.920 122.298 119.300 0.130 0.000 2.183 121 C HA 0.319 4.779 4.460 0.001 0.000 0.409 121 C C -0.147 174.911 174.990 0.113 0.000 1.022 121 C CA -1.028 58.083 59.018 0.154 0.000 1.367 121 C CB -1.684 26.074 27.740 0.029 0.000 1.650 121 C HN 0.136 nan 8.230 nan 0.000 0.499 122 N N 2.137 120.907 118.700 0.117 0.000 2.417 122 N HA 0.530 5.270 4.740 0.001 0.000 0.274 122 N C -0.651 174.655 175.510 -0.340 0.000 0.987 122 N CA 0.122 53.139 53.050 -0.054 0.000 0.912 122 N CB 1.930 40.437 38.487 0.034 0.000 1.177 122 N HN 0.574 nan 8.380 nan 0.000 0.490 123 S N 1.772 117.244 115.700 -0.381 0.000 2.560 123 S HA 0.328 4.799 4.470 0.001 0.000 0.283 123 S C -2.332 172.050 174.600 -0.362 0.000 1.141 123 S CA -0.873 57.032 58.200 -0.492 0.000 0.902 123 S CB 1.439 64.124 63.200 -0.858 0.000 1.104 123 S HN 0.215 nan 8.310 nan 0.000 0.454 124 P HA -0.018 nan 4.420 nan 0.000 0.225 124 P C 0.414 177.347 177.300 -0.612 0.000 1.148 124 P CA 1.148 63.903 63.100 -0.575 0.000 0.779 124 P CB -0.259 30.962 31.700 -0.799 0.000 0.780 125 Y N -0.952 119.269 120.300 -0.132 0.000 2.485 125 Y HA 0.236 4.786 4.550 0.001 0.000 0.260 125 Y C 1.113 176.968 175.900 -0.075 0.000 1.173 125 Y CA -0.563 57.480 58.100 -0.094 0.000 1.252 125 Y CB 0.304 38.718 38.460 -0.077 0.000 1.123 125 Y HN -0.177 nan 8.280 nan 0.000 0.524 126 I N 0.622 121.175 120.570 -0.029 0.000 2.465 126 I HA 0.210 4.381 4.170 0.001 0.000 0.291 126 I C -0.071 176.063 176.117 0.028 0.000 1.014 126 I CA -1.394 59.915 61.300 0.015 0.000 1.093 126 I CB 1.629 39.590 38.000 -0.065 0.000 1.267 126 I HN -0.305 nan 8.210 nan 0.000 0.431 127 V N 5.047 125.023 119.914 0.104 0.000 2.617 127 V HA 0.080 4.201 4.120 0.001 0.000 0.304 127 V C 1.369 177.482 176.094 0.030 0.000 1.040 127 V CA -0.058 62.278 62.300 0.061 0.000 1.149 127 V CB 0.296 32.167 31.823 0.080 0.000 0.914 127 V HN 0.980 nan 8.190 nan 0.000 0.487 128 G N 4.074 112.841 108.800 -0.055 0.000 2.484 128 G HA2 0.224 4.184 3.960 0.001 0.000 0.235 128 G HA3 0.224 4.184 3.960 0.001 0.000 0.235 128 G C -0.856 173.926 174.900 -0.198 0.000 1.282 128 G CA -0.086 44.923 45.100 -0.152 0.000 0.857 128 G HN 0.679 nan 8.290 nan 0.000 0.571 129 F N 2.368 122.090 119.950 -0.380 0.000 2.520 129 F HA 0.603 5.130 4.527 0.001 0.000 0.322 129 F C 0.044 175.568 175.800 -0.460 0.000 1.103 129 F CA -1.116 56.660 58.000 -0.372 0.000 0.926 129 F CB 1.636 40.483 39.000 -0.255 0.000 1.154 129 F HN 0.434 nan 8.300 nan 0.000 0.453 130 Y N 3.261 123.065 120.300 -0.828 0.000 2.472 130 Y HA 0.602 5.152 4.550 0.001 0.000 0.288 130 Y C 1.156 176.492 175.900 -0.941 0.000 1.154 130 Y CA 0.027 57.758 58.100 -0.616 0.000 1.238 130 Y CB 0.052 38.341 38.460 -0.286 0.000 1.287 130 Y HN 0.652 nan 8.280 nan 0.000 0.524 131 G N -0.908 107.231 108.800 -1.101 0.000 2.547 131 G HA2 0.628 4.588 3.960 0.001 0.000 0.291 131 G HA3 0.628 4.588 3.960 0.001 0.000 0.291 131 G C -1.993 172.797 174.900 -0.183 0.000 1.471 131 G CA -0.223 44.547 45.100 -0.550 0.000 0.798 131 G HN 0.278 nan 8.290 nan 0.000 0.504 132 A N -0.158 122.808 122.820 0.242 0.000 2.422 132 A HA 0.999 5.319 4.320 0.001 0.000 0.302 132 A C -0.933 176.810 177.584 0.266 0.000 1.041 132 A CA -0.668 51.481 52.037 0.186 0.000 0.708 132 A CB 1.014 20.182 19.000 0.279 0.000 1.257 132 A HN 2.085 nan 8.150 nan 0.000 0.414 133 F N -0.511 119.513 119.950 0.124 0.000 2.741 133 F HA 0.732 5.259 4.527 0.001 0.000 0.313 133 F C -1.385 174.505 175.800 0.150 0.000 1.153 133 F CA -1.301 56.781 58.000 0.136 0.000 0.931 133 F CB 1.087 40.160 39.000 0.121 0.000 1.335 133 F HN 0.606 nan 8.300 nan 0.000 0.460 134 Y N 1.047 121.513 120.300 0.276 0.000 2.377 134 Y HA 0.664 5.214 4.550 0.001 0.000 0.339 134 Y C -0.766 175.284 175.900 0.251 0.000 1.011 134 Y CA -0.550 57.640 58.100 0.151 0.000 1.093 134 Y CB 1.792 40.304 38.460 0.086 0.000 1.201 134 Y HN 0.864 nan 8.280 nan 0.000 0.455 135 S N 5.273 120.656 115.700 -0.529 0.000 2.776 135 S HA 0.222 4.693 4.470 0.001 0.000 0.284 135 S C -1.485 172.785 174.600 -0.550 0.000 1.160 135 S CA -0.673 57.333 58.200 -0.324 0.000 1.051 135 S CB 0.268 63.502 63.200 0.057 0.000 1.037 135 S HN 0.875 nan 8.310 nan 0.000 0.485 136 D N 3.776 123.908 120.400 -0.447 0.000 3.060 136 D HA -0.119 4.522 4.640 0.001 0.000 0.209 136 D C 1.210 177.356 176.300 -0.257 0.000 1.232 136 D CA 2.628 56.493 54.000 -0.224 0.000 0.841 136 D CB -0.962 39.797 40.800 -0.068 0.000 0.863 136 D HN 1.480 nan 8.370 nan 0.000 0.389 137 G N 1.503 110.125 108.800 -0.295 0.000 2.179 137 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 137 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 137 G C -0.045 174.662 174.900 -0.322 0.000 0.977 137 G CA 0.420 45.399 45.100 -0.200 0.000 0.641 137 G HN 0.597 nan 8.290 nan 0.000 0.533 138 E N -0.320 119.659 120.200 -0.369 0.000 2.331 138 E HA 0.556 4.906 4.350 0.001 0.000 0.275 138 E C -0.376 176.102 176.600 -0.204 0.000 0.895 138 E CA -0.927 55.360 56.400 -0.189 0.000 0.753 138 E CB 2.267 31.914 29.700 -0.088 0.000 1.216 138 E HN 0.644 nan 8.360 nan 0.000 0.434 139 I N -1.352 119.205 120.570 -0.022 0.000 2.428 139 I HA 0.485 4.656 4.170 0.001 0.000 0.296 139 I C -0.424 175.575 176.117 -0.195 0.000 0.985 139 I CA 0.089 61.371 61.300 -0.029 0.000 1.260 139 I CB 1.827 39.871 38.000 0.073 0.000 1.389 139 I HN 0.163 nan 8.210 nan 0.000 0.484 140 S N 6.491 121.937 115.700 -0.423 0.000 2.449 140 S HA 0.676 5.147 4.470 0.001 0.000 0.310 140 S C -0.377 173.962 174.600 -0.436 0.000 1.096 140 S CA -0.468 57.383 58.200 -0.582 0.000 1.095 140 S CB 0.780 63.247 63.200 -1.223 0.000 1.007 140 S HN 0.530 nan 8.310 nan 0.000 0.474 141 I N 2.701 123.127 120.570 -0.240 0.000 2.382 141 I HA 0.341 4.511 4.170 0.001 0.000 0.286 141 I C -0.739 175.324 176.117 -0.091 0.000 1.002 141 I CA -0.429 60.819 61.300 -0.085 0.000 1.135 141 I CB 1.168 39.159 38.000 -0.014 0.000 1.288 141 I HN 0.492 nan 8.210 nan 0.000 0.448 142 C N 8.064 127.304 119.300 -0.100 0.000 2.255 142 C HA 0.666 5.127 4.460 0.001 0.000 0.326 142 C C 0.365 175.364 174.990 0.014 0.000 1.258 142 C CA -0.717 58.276 59.018 -0.042 0.000 1.676 142 C CB -0.465 27.281 27.740 0.010 0.000 2.314 142 C HN 0.746 nan 8.230 nan 0.000 0.509 143 M N 0.806 120.470 119.600 0.107 0.000 2.727 143 M HA 0.596 5.077 4.480 0.001 0.000 0.300 143 M C -0.367 176.039 176.300 0.176 0.000 1.246 143 M CA -0.530 54.795 55.300 0.043 0.000 0.835 143 M CB 1.202 33.824 32.600 0.036 0.000 1.755 143 M HN 0.600 nan 8.290 nan 0.000 0.473 144 E N 1.962 122.170 120.200 0.013 0.000 2.608 144 E HA -0.148 4.203 4.350 0.001 0.000 0.259 144 E C -0.853 175.868 176.600 0.201 0.000 0.951 144 E CA 0.311 56.814 56.400 0.173 0.000 0.945 144 E CB 0.432 30.147 29.700 0.024 0.000 0.916 144 E HN 0.637 nan 8.360 nan 0.000 0.477 145 H N 6.731 125.902 119.070 0.168 0.000 2.878 145 H HA 0.060 4.617 4.556 0.001 0.000 0.290 145 H C -0.616 174.768 175.328 0.094 0.000 1.065 145 H CA -0.421 55.698 56.048 0.119 0.000 1.477 145 H CB 0.375 30.208 29.762 0.118 0.000 1.484 145 H HN 0.428 nan 8.280 nan 0.000 0.504 146 M N 5.701 125.108 119.600 -0.321 0.000 2.094 146 M HA 0.011 4.492 4.480 0.001 0.000 0.348 146 M C 0.880 176.946 176.300 -0.391 0.000 1.267 146 M CA -0.530 54.637 55.300 -0.221 0.000 1.125 146 M CB 0.677 33.222 32.600 -0.092 0.000 1.527 146 M HN 0.671 nan 8.290 nan 0.000 0.447 147 D N 1.640 121.919 120.400 -0.200 0.000 2.310 147 D HA -0.088 4.553 4.640 0.001 0.000 0.212 147 D C 1.466 177.766 176.300 0.000 0.000 0.965 147 D CA 1.012 54.989 54.000 -0.039 0.000 0.879 147 D CB -0.233 40.677 40.800 0.184 0.000 0.921 147 D HN 0.701 nan 8.370 nan 0.000 0.510 148 G N -0.731 108.072 108.800 0.005 0.000 2.683 148 G HA2 0.369 4.329 3.960 0.001 0.000 0.213 148 G HA3 0.369 4.329 3.960 0.001 0.000 0.213 148 G C 1.010 175.925 174.900 0.024 0.000 1.142 148 G CA 0.319 45.443 45.100 0.040 0.000 0.793 148 G HN 0.739 nan 8.290 nan 0.000 0.534 149 G N -0.239 108.552 108.800 -0.015 0.000 2.642 149 G HA2 0.026 3.986 3.960 0.001 0.000 0.231 149 G HA3 0.026 3.986 3.960 0.001 0.000 0.231 149 G C 0.241 175.157 174.900 0.027 0.000 1.338 149 G CA 0.156 45.249 45.100 -0.010 0.000 0.883 149 G HN 1.435 nan 8.290 nan 0.000 0.570 150 S N -0.839 114.879 115.700 0.031 0.000 2.654 150 S HA 0.686 5.156 4.470 0.001 0.000 0.283 150 S C 1.612 176.255 174.600 0.070 0.000 1.180 150 S CA -0.155 58.072 58.200 0.046 0.000 1.021 150 S CB 1.820 65.037 63.200 0.029 0.000 1.018 150 S HN 0.906 nan 8.310 nan 0.000 0.532 151 L N 1.047 122.320 121.223 0.083 0.000 2.131 151 L HA -0.136 4.205 4.340 0.001 0.000 0.210 151 L C 2.622 179.547 176.870 0.091 0.000 1.092 151 L CA 1.803 56.709 54.840 0.110 0.000 0.759 151 L CB -0.658 41.466 42.059 0.109 0.000 0.903 151 L HN 0.915 nan 8.230 nan 0.000 0.435 152 D N -0.479 119.959 120.400 0.063 0.000 2.178 152 D HA -0.269 4.372 4.640 0.001 0.000 0.201 152 D C 1.826 178.162 176.300 0.060 0.000 0.980 152 D CA 1.277 55.316 54.000 0.064 0.000 0.842 152 D CB -0.149 40.683 40.800 0.055 0.000 0.948 152 D HN 0.449 nan 8.370 nan 0.000 0.472 153 Q N 0.163 119.992 119.800 0.049 0.000 2.083 153 Q HA -0.080 4.260 4.340 0.001 0.000 0.198 153 Q C 2.651 178.673 176.000 0.035 0.000 0.969 153 Q CA 1.580 57.404 55.803 0.036 0.000 0.838 153 Q CB 0.047 28.800 28.738 0.026 0.000 0.900 153 Q HN 0.399 nan 8.270 nan 0.000 0.436 154 V N -0.921 119.025 119.914 0.054 0.000 2.667 154 V HA -0.155 3.966 4.120 0.001 0.000 0.252 154 V C 1.969 178.108 176.094 0.074 0.000 1.065 154 V CA 1.133 63.462 62.300 0.048 0.000 1.083 154 V CB -0.415 31.460 31.823 0.086 0.000 0.692 154 V HN 0.250 nan 8.190 nan 0.000 0.468 155 L N 0.668 121.952 121.223 0.102 0.000 2.056 155 L HA -0.026 4.315 4.340 0.001 0.000 0.207 155 L C 2.562 179.475 176.870 0.070 0.000 1.078 155 L CA 2.012 56.918 54.840 0.111 0.000 0.749 155 L CB -0.851 41.276 42.059 0.113 0.000 0.901 155 L HN 0.279 nan 8.230 nan 0.000 0.433 156 K N -0.463 119.966 120.400 0.049 0.000 2.020 156 K HA -0.223 4.098 4.320 0.001 0.000 0.212 156 K C 2.114 178.720 176.600 0.011 0.000 1.050 156 K CA 1.994 58.298 56.287 0.028 0.000 0.929 156 K CB -0.173 32.339 32.500 0.020 0.000 0.714 156 K HN 0.337 nan 8.250 nan 0.000 0.443 157 K N 0.051 120.448 120.400 -0.005 0.000 2.031 157 K HA -0.051 4.270 4.320 0.001 0.000 0.205 157 K C 2.300 178.874 176.600 -0.043 0.000 1.049 157 K CA 1.088 57.353 56.287 -0.036 0.000 0.939 157 K CB -0.164 32.295 32.500 -0.067 0.000 0.717 157 K HN 0.116 nan 8.250 nan 0.000 0.438 158 A N 0.613 123.415 122.820 -0.030 0.000 1.933 158 A HA -0.069 4.252 4.320 0.001 0.000 0.218 158 A C 1.944 179.560 177.584 0.054 0.000 1.175 158 A CA 2.287 54.328 52.037 0.007 0.000 0.628 158 A CB -0.830 18.258 19.000 0.147 0.000 0.814 158 A HN 0.503 nan 8.150 nan 0.000 0.444 159 G N -2.013 106.819 108.800 0.054 0.000 2.458 159 G HA2 -0.294 3.666 3.960 0.001 0.000 0.237 159 G HA3 -0.294 3.666 3.960 0.001 0.000 0.237 159 G C 0.466 175.408 174.900 0.070 0.000 1.113 159 G CA 0.612 45.737 45.100 0.043 0.000 0.655 159 G HN 0.754 nan 8.290 nan 0.000 0.513 160 R N -0.334 120.241 120.500 0.126 0.000 2.560 160 R HA 0.434 4.775 4.340 0.001 0.000 0.267 160 R C -0.893 175.555 176.300 0.247 0.000 1.150 160 R CA -0.738 55.459 56.100 0.162 0.000 0.997 160 R CB 1.109 31.486 30.300 0.129 0.000 1.250 160 R HN 0.245 nan 8.270 nan 0.000 0.433 161 I N 4.756 125.459 120.570 0.221 0.000 2.337 161 I HA 0.245 4.416 4.170 0.001 0.000 0.291 161 I C -1.956 174.187 176.117 0.044 0.000 1.046 161 I CA -2.094 59.289 61.300 0.138 0.000 1.324 161 I CB 1.070 39.117 38.000 0.079 0.000 1.409 161 I HN 0.182 nan 8.210 nan 0.000 0.494 162 P HA -0.048 nan 4.420 nan 0.000 0.267 162 P C 0.751 178.021 177.300 -0.051 0.000 1.200 162 P CA 0.021 63.100 63.100 -0.035 0.000 0.772 162 P CB 0.678 32.273 31.700 -0.176 0.000 0.855 163 E N 2.160 122.415 120.200 0.092 0.000 2.097 163 E HA -0.321 4.030 4.350 0.001 0.000 0.196 163 E C 1.419 177.925 176.600 -0.157 0.000 1.000 163 E CA 1.392 57.787 56.400 -0.008 0.000 0.804 163 E CB -0.064 29.753 29.700 0.195 0.000 0.740 163 E HN 0.396 nan 8.360 nan 0.000 0.454 164 Q N 0.001 119.722 119.800 -0.133 0.000 2.077 164 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 164 Q C 2.359 178.227 176.000 -0.219 0.000 0.989 164 Q CA 1.286 56.979 55.803 -0.183 0.000 0.853 164 Q CB -0.224 28.424 28.738 -0.149 0.000 0.907 164 Q HN 0.469 nan 8.270 nan 0.000 0.418 165 I N 0.772 121.180 120.570 -0.270 0.000 2.286 165 I HA -0.195 3.975 4.170 0.001 0.000 0.245 165 I C 2.450 178.488 176.117 -0.131 0.000 1.104 165 I CA 0.884 62.031 61.300 -0.255 0.000 1.397 165 I CB -1.024 36.578 38.000 -0.664 0.000 1.072 165 I HN 0.189 nan 8.210 nan 0.000 0.417 166 L N 0.625 121.755 121.223 -0.154 0.000 2.261 166 L HA -0.153 4.188 4.340 0.001 0.000 0.216 166 L C 2.538 179.365 176.870 -0.072 0.000 1.114 166 L CA 1.276 56.068 54.840 -0.080 0.000 0.777 166 L CB -0.969 41.042 42.059 -0.079 0.000 0.910 166 L HN 0.305 nan 8.230 nan 0.000 0.440 167 G N -0.360 108.346 108.800 -0.157 0.000 2.403 167 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 167 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 167 G C 1.701 176.445 174.900 -0.260 0.000 1.154 167 G CA 0.339 45.242 45.100 -0.328 0.000 0.784 167 G HN 0.257 nan 8.290 nan 0.000 0.538 168 K N -0.001 120.293 120.400 -0.176 0.000 2.217 168 K HA 0.057 4.377 4.320 0.001 0.000 0.202 168 K C 2.487 179.015 176.600 -0.119 0.000 1.051 168 K CA 0.540 56.744 56.287 -0.138 0.000 0.952 168 K CB -0.034 32.419 32.500 -0.079 0.000 0.736 168 K HN 0.196 nan 8.250 nan 0.000 0.453 169 V N 0.528 120.410 119.914 -0.053 0.000 2.270 169 V HA -0.227 3.894 4.120 0.001 0.000 0.245 169 V C 2.059 178.138 176.094 -0.024 0.000 1.043 169 V CA 1.983 64.273 62.300 -0.017 0.000 1.014 169 V CB -0.352 31.502 31.823 0.051 0.000 0.645 169 V HN 0.312 nan 8.190 nan 0.000 0.447 170 S N 0.218 115.915 115.700 -0.003 0.000 2.359 170 S HA -0.222 4.249 4.470 0.001 0.000 0.223 170 S C 1.903 176.486 174.600 -0.028 0.000 1.039 170 S CA 2.018 60.240 58.200 0.037 0.000 1.042 170 S CB -0.492 62.729 63.200 0.034 0.000 0.915 170 S HN 0.482 nan 8.310 nan 0.000 0.439 171 I N 1.830 122.333 120.570 -0.112 0.000 2.151 171 I HA -0.310 3.861 4.170 0.001 0.000 0.243 171 I C 2.713 178.672 176.117 -0.265 0.000 1.080 171 I CA 1.365 62.563 61.300 -0.170 0.000 1.339 171 I CB -0.523 37.363 38.000 -0.189 0.000 1.039 171 I HN 0.303 nan 8.210 nan 0.000 0.409 172 A N 0.146 122.825 122.820 -0.234 0.000 1.877 172 A HA -0.152 4.168 4.320 0.001 0.000 0.216 172 A C 2.427 179.891 177.584 -0.200 0.000 1.186 172 A CA 1.858 53.727 52.037 -0.281 0.000 0.620 172 A CB -1.021 17.955 19.000 -0.040 0.000 0.822 172 A HN 0.238 nan 8.150 nan 0.000 0.443 173 V N 0.390 120.252 119.914 -0.087 0.000 2.287 173 V HA -0.294 3.826 4.120 0.001 0.000 0.248 173 V C 2.428 178.495 176.094 -0.046 0.000 1.053 173 V CA 2.203 64.479 62.300 -0.040 0.000 1.027 173 V CB -0.740 31.078 31.823 -0.009 0.000 0.646 173 V HN 0.584 nan 8.190 nan 0.000 0.447 174 I N -0.668 119.875 120.570 -0.045 0.000 2.394 174 I HA -0.217 3.953 4.170 0.001 0.000 0.251 174 I C 2.477 178.547 176.117 -0.078 0.000 1.136 174 I CA 1.496 62.782 61.300 -0.022 0.000 1.425 174 I CB -0.419 37.601 38.000 0.032 0.000 1.079 174 I HN 0.262 nan 8.210 nan 0.000 0.425 175 K N 0.765 121.034 120.400 -0.218 0.000 2.167 175 K HA -0.021 4.299 4.320 0.001 0.000 0.203 175 K C 2.214 178.756 176.600 -0.096 0.000 1.052 175 K CA 1.163 57.282 56.287 -0.280 0.000 0.956 175 K CB -0.285 31.739 32.500 -0.792 0.000 0.735 175 K HN 0.401 nan 8.250 nan 0.000 0.451 176 G N 1.351 110.107 108.800 -0.074 0.000 2.404 176 G HA2 -0.210 3.750 3.960 0.001 0.000 0.215 176 G HA3 -0.210 3.750 3.960 0.001 0.000 0.215 176 G C 1.382 176.329 174.900 0.077 0.000 1.174 176 G CA 0.428 45.572 45.100 0.073 0.000 0.780 176 G HN 0.017 nan 8.290 nan 0.000 0.537 177 L N 1.031 122.279 121.223 0.042 0.000 2.012 177 L HA -0.054 4.286 4.340 0.001 0.000 0.210 177 L C 3.192 180.088 176.870 0.044 0.000 1.073 177 L CA 2.060 56.929 54.840 0.048 0.000 0.748 177 L CB -1.117 40.965 42.059 0.038 0.000 0.891 177 L HN 0.165 nan 8.230 nan 0.000 0.431 178 T N -1.810 112.769 114.554 0.043 0.000 2.684 178 T HA -0.288 4.063 4.350 0.001 0.000 0.267 178 T C 1.747 176.482 174.700 0.057 0.000 1.036 178 T CA 1.796 63.920 62.100 0.039 0.000 1.148 178 T CB -0.523 68.365 68.868 0.032 0.000 0.863 178 T HN 0.357 nan 8.240 nan 0.000 0.436 179 Y N 1.703 122.006 120.300 0.004 0.000 2.128 179 Y HA -0.134 4.416 4.550 0.001 0.000 0.284 179 Y C 2.037 177.954 175.900 0.029 0.000 1.154 179 Y CA 1.250 59.365 58.100 0.026 0.000 1.149 179 Y CB -0.561 37.931 38.460 0.054 0.000 0.976 179 Y HN 0.128 nan 8.280 nan 0.000 0.505 180 L N -0.249 120.957 121.223 -0.029 0.000 2.083 180 L HA -0.203 4.138 4.340 0.001 0.000 0.209 180 L C 2.638 179.447 176.870 -0.103 0.000 1.083 180 L CA 1.598 56.368 54.840 -0.117 0.000 0.752 180 L CB -0.467 41.508 42.059 -0.139 0.000 0.899 180 L HN 0.152 nan 8.230 nan 0.000 0.433 181 R N 0.233 120.692 120.500 -0.070 0.000 2.055 181 R HA -0.116 4.225 4.340 0.001 0.000 0.228 181 R C 2.201 178.445 176.300 -0.093 0.000 1.143 181 R CA 1.401 57.470 56.100 -0.052 0.000 0.945 181 R CB -0.312 29.977 30.300 -0.019 0.000 0.841 181 R HN 0.161 nan 8.270 nan 0.000 0.429 182 E N 0.779 120.909 120.200 -0.117 0.000 2.047 182 E HA -0.135 4.215 4.350 0.001 0.000 0.191 182 E C 1.735 178.207 176.600 -0.213 0.000 0.987 182 E CA 1.404 57.727 56.400 -0.128 0.000 0.799 182 E CB -0.055 29.590 29.700 -0.091 0.000 0.752 182 E HN 0.405 nan 8.360 nan 0.000 0.449 183 K N -0.606 119.568 120.400 -0.377 0.000 2.356 183 K HA 0.048 4.368 4.320 0.001 0.000 0.195 183 K C 1.272 177.423 176.600 -0.748 0.000 1.037 183 K CA 0.450 56.397 56.287 -0.568 0.000 1.014 183 K CB 0.410 32.440 32.500 -0.782 0.000 0.815 183 K HN 0.193 nan 8.250 nan 0.000 0.507 184 H N -0.087 118.821 119.070 -0.271 0.000 3.535 184 H HA 0.199 4.756 4.556 0.001 0.000 0.260 184 H C -0.374 174.891 175.328 -0.105 0.000 1.173 184 H CA 0.005 55.952 56.048 -0.168 0.000 1.168 184 H CB 0.884 30.543 29.762 -0.171 0.000 1.568 184 H HN -0.012 nan 8.280 nan 0.000 0.602 185 K N 1.209 121.592 120.400 -0.029 0.000 3.096 185 K HA -0.158 4.163 4.320 0.001 0.000 0.266 185 K C -0.118 176.486 176.600 0.006 0.000 1.043 185 K CA 0.837 57.112 56.287 -0.020 0.000 0.758 185 K CB -1.946 30.539 32.500 -0.025 0.000 1.260 185 K HN 0.473 nan 8.250 nan 0.000 0.481 186 I N -2.589 117.991 120.570 0.016 0.000 2.608 186 I HA 0.532 4.703 4.170 0.001 0.000 0.295 186 I C 0.178 176.318 176.117 0.037 0.000 1.049 186 I CA -1.526 59.793 61.300 0.031 0.000 1.063 186 I CB 1.828 39.858 38.000 0.049 0.000 1.248 186 I HN 0.050 nan 8.210 nan 0.000 0.424 187 M N 2.251 121.889 119.600 0.064 0.000 2.283 187 M HA 0.404 4.885 4.480 0.001 0.000 0.314 187 M C 0.505 176.900 176.300 0.158 0.000 1.153 187 M CA -0.058 55.306 55.300 0.105 0.000 1.084 187 M CB 1.293 33.961 32.600 0.114 0.000 1.468 187 M HN 0.792 nan 8.290 nan 0.000 0.474 188 H N 0.829 119.964 119.070 0.109 0.000 2.284 188 H HA 0.081 4.638 4.556 0.001 0.000 0.304 188 H C 0.723 176.152 175.328 0.168 0.000 1.069 188 H CA 2.903 59.050 56.048 0.167 0.000 1.327 188 H CB 0.370 30.215 29.762 0.138 0.000 1.387 188 H HN 0.885 nan 8.280 nan 0.000 0.498 189 R N -1.854 118.861 120.500 0.359 0.000 3.415 189 R HA -0.169 4.172 4.340 0.001 0.000 0.433 189 R C -0.699 175.764 176.300 0.272 0.000 0.524 189 R CA 1.188 57.447 56.100 0.265 0.000 1.484 189 R CB -1.571 28.841 30.300 0.186 0.000 2.053 189 R HN 0.436 nan 8.270 nan 0.000 0.346 190 D N 0.709 121.384 120.400 0.459 0.000 2.968 190 D HA 0.226 4.867 4.640 0.001 0.000 0.301 190 D C -1.113 175.329 176.300 0.236 0.000 1.226 190 D CA -0.092 54.098 54.000 0.316 0.000 0.746 190 D CB 0.929 41.865 40.800 0.227 0.000 1.278 190 D HN -0.032 nan 8.370 nan 0.000 0.544 191 V N 3.528 123.436 119.914 -0.010 0.000 2.408 191 V HA 0.397 4.517 4.120 0.001 0.000 0.267 191 V C 0.382 176.355 176.094 -0.202 0.000 1.047 191 V CA 0.159 62.288 62.300 -0.285 0.000 0.937 191 V CB 0.670 32.325 31.823 -0.280 0.000 0.999 191 V HN 0.362 nan 8.190 nan 0.000 0.472 192 K N 4.262 124.501 120.400 -0.268 0.000 2.607 192 K HA 0.490 4.811 4.320 0.001 0.000 0.287 192 K C -2.924 173.490 176.600 -0.310 0.000 0.996 192 K CA -1.635 54.342 56.287 -0.517 0.000 0.876 192 K CB 1.549 33.586 32.500 -0.772 0.000 1.496 192 K HN 0.065 nan 8.250 nan 0.000 0.415 193 P HA -0.235 nan 4.420 nan 0.000 0.218 193 P C 1.238 178.512 177.300 -0.045 0.000 1.146 193 P CA 1.897 64.934 63.100 -0.105 0.000 0.813 193 P CB 0.088 31.762 31.700 -0.044 0.000 0.778 194 S N -2.444 113.223 115.700 -0.056 0.000 2.496 194 S HA 0.032 4.503 4.470 0.001 0.000 0.224 194 S C 1.524 176.129 174.600 0.008 0.000 0.996 194 S CA 0.432 58.628 58.200 -0.007 0.000 0.927 194 S CB -0.812 62.391 63.200 0.004 0.000 0.774 194 S HN 0.020 nan 8.310 nan 0.000 0.524 195 N N 1.020 119.722 118.700 0.003 0.000 2.270 195 N HA 0.386 5.127 4.740 0.001 0.000 0.198 195 N C -0.690 174.867 175.510 0.078 0.000 1.117 195 N CA 0.092 53.182 53.050 0.066 0.000 0.845 195 N CB 0.321 38.890 38.487 0.137 0.000 0.980 195 N HN 0.514 nan 8.380 nan 0.000 0.486 196 I N 1.307 121.899 120.570 0.037 0.000 2.362 196 I HA 0.245 4.415 4.170 0.001 0.000 0.289 196 I C -0.835 175.320 176.117 0.064 0.000 0.994 196 I CA -0.733 60.597 61.300 0.051 0.000 1.158 196 I CB 1.425 39.441 38.000 0.026 0.000 1.315 196 I HN -0.327 nan 8.210 nan 0.000 0.451 197 L N 7.497 128.763 121.223 0.071 0.000 2.334 197 L HA 0.673 5.013 4.340 0.001 0.000 0.273 197 L C -0.088 176.829 176.870 0.077 0.000 1.013 197 L CA -0.736 54.142 54.840 0.063 0.000 0.816 197 L CB 1.962 44.047 42.059 0.042 0.000 1.278 197 L HN 0.381 nan 8.230 nan 0.000 0.431 198 V N -0.010 119.965 119.914 0.101 0.000 3.001 198 V HA 0.906 5.027 4.120 0.001 0.000 0.314 198 V C -0.746 175.420 176.094 0.120 0.000 1.099 198 V CA -0.706 61.685 62.300 0.152 0.000 0.989 198 V CB 2.028 34.052 31.823 0.336 0.000 1.040 198 V HN 0.937 nan 8.190 nan 0.000 0.434 199 N N 0.429 119.212 118.700 0.138 0.000 2.831 199 N HA 0.404 5.144 4.740 0.001 0.000 0.276 199 N C 0.628 176.232 175.510 0.157 0.000 1.416 199 N CA -0.206 52.911 53.050 0.112 0.000 0.799 199 N CB 1.217 39.744 38.487 0.067 0.000 1.554 199 N HN 0.770 nan 8.380 nan 0.000 0.541 200 S N -0.658 115.114 115.700 0.120 0.000 2.453 200 S HA -0.039 4.431 4.470 0.001 0.000 0.231 200 S C 1.053 175.724 174.600 0.118 0.000 1.005 200 S CA 0.316 58.587 58.200 0.118 0.000 0.949 200 S CB -0.410 62.842 63.200 0.086 0.000 0.774 200 S HN 0.589 nan 8.310 nan 0.000 0.510 201 R N 1.161 121.720 120.500 0.098 0.000 2.328 201 R HA 0.204 4.544 4.340 0.001 0.000 0.200 201 R C 1.460 177.809 176.300 0.083 0.000 0.983 201 R CA 0.400 56.545 56.100 0.075 0.000 1.062 201 R CB -0.603 29.724 30.300 0.045 0.000 0.956 201 R HN 0.606 nan 8.270 nan 0.000 0.479 202 G N 1.635 110.525 108.800 0.150 0.000 2.155 202 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 202 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 202 G C -0.211 174.623 174.900 -0.110 0.000 0.983 202 G CA 0.088 45.289 45.100 0.168 0.000 0.676 202 G HN 0.428 nan 8.290 nan 0.000 0.528 203 E N -0.515 119.650 120.200 -0.058 0.000 2.354 203 E HA 0.544 4.895 4.350 0.001 0.000 0.269 203 E C 0.323 176.846 176.600 -0.128 0.000 1.036 203 E CA -0.205 56.128 56.400 -0.112 0.000 0.876 203 E CB 0.933 30.592 29.700 -0.069 0.000 1.009 203 E HN 0.389 nan 8.360 nan 0.000 0.416 204 I N 3.460 123.948 120.570 -0.136 0.000 2.420 204 I HA 0.275 4.445 4.170 0.001 0.000 0.282 204 I C -0.415 175.721 176.117 0.031 0.000 1.019 204 I CA -0.474 60.777 61.300 -0.082 0.000 1.130 204 I CB 0.963 38.857 38.000 -0.176 0.000 1.262 204 I HN 0.226 nan 8.210 nan 0.000 0.454 205 K N 6.283 126.711 120.400 0.046 0.000 2.318 205 K HA 0.709 5.030 4.320 0.001 0.000 0.249 205 K C -1.095 175.571 176.600 0.111 0.000 0.942 205 K CA -0.792 55.542 56.287 0.078 0.000 0.808 205 K CB 2.843 35.371 32.500 0.047 0.000 1.189 205 K HN 0.391 nan 8.250 nan 0.000 0.428 206 L N 2.057 123.375 121.223 0.158 0.000 2.357 206 L HA 0.511 4.852 4.340 0.001 0.000 0.273 206 L C 0.181 177.267 176.870 0.360 0.000 1.080 206 L CA -0.722 54.268 54.840 0.250 0.000 0.803 206 L CB 0.905 43.138 42.059 0.289 0.000 1.174 206 L HN 0.844 nan 8.230 nan 0.000 0.443 207 C N -1.637 117.884 119.300 0.368 0.000 3.256 207 C HA 0.544 5.005 4.460 0.001 0.000 0.361 207 C C -0.363 174.702 174.990 0.124 0.000 1.665 207 C CA -0.776 58.385 59.018 0.238 0.000 1.445 207 C CB 1.720 29.506 27.740 0.077 0.000 2.144 207 C HN 0.924 nan 8.230 nan 0.000 0.448 208 D N 0.650 120.904 120.400 -0.244 0.000 2.708 208 D HA -0.150 4.490 4.640 0.001 0.000 0.236 208 D C -0.325 175.737 176.300 -0.397 0.000 1.146 208 D CA 1.580 55.418 54.000 -0.270 0.000 0.662 208 D CB -1.405 39.365 40.800 -0.050 0.000 1.059 208 D HN 0.712 nan 8.370 nan 0.000 0.428 209 F N -1.510 118.153 119.950 -0.478 0.000 2.411 209 F HA 0.654 5.182 4.527 0.001 0.000 0.324 209 F C 1.400 177.014 175.800 -0.310 0.000 1.086 209 F CA -1.234 56.325 58.000 -0.735 0.000 1.028 209 F CB 0.716 39.300 39.000 -0.693 0.000 1.284 209 F HN -0.146 nan 8.300 nan 0.000 0.501 210 G N 0.539 109.339 108.800 0.001 0.000 3.064 210 G HA2 0.406 4.366 3.960 0.001 0.000 0.286 210 G HA3 0.406 4.366 3.960 0.001 0.000 0.286 210 G C 0.591 175.513 174.900 0.037 0.000 0.834 210 G CA -0.103 44.996 45.100 -0.001 0.000 1.856 210 G HN 0.792 nan 8.290 nan 0.000 0.559 211 V N -0.161 119.745 119.914 -0.013 0.000 2.719 211 V HA 0.133 4.253 4.120 0.001 0.000 0.252 211 V C 1.380 177.452 176.094 -0.037 0.000 1.065 211 V CA 1.043 63.337 62.300 -0.010 0.000 1.086 211 V CB -0.048 31.729 31.823 -0.078 0.000 0.700 211 V HN 0.467 nan 8.190 nan 0.000 0.467 212 S N 0.746 116.412 115.700 -0.056 0.000 2.520 212 S HA 0.611 5.082 4.470 0.001 0.000 0.324 212 S C 1.262 175.848 174.600 -0.023 0.000 1.069 212 S CA 0.008 58.182 58.200 -0.044 0.000 1.121 212 S CB 0.922 64.085 63.200 -0.061 0.000 0.971 212 S HN 0.521 nan 8.310 nan 0.000 0.463 213 G N 3.228 112.021 108.800 -0.011 0.000 2.476 213 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 213 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 213 G C 1.209 176.107 174.900 -0.004 0.000 1.164 213 G CA 1.134 46.233 45.100 -0.002 0.000 0.768 213 G HN 0.651 nan 8.290 nan 0.000 0.560 214 Q N -0.141 119.653 119.800 -0.009 0.000 2.230 214 Q HA 0.167 4.507 4.340 0.001 0.000 0.202 214 Q C 2.317 178.309 176.000 -0.012 0.000 0.963 214 Q CA 0.705 56.502 55.803 -0.010 0.000 0.866 214 Q CB -0.379 28.351 28.738 -0.013 0.000 0.931 214 Q HN 0.504 nan 8.270 nan 0.000 0.452 215 L N -0.661 120.551 121.223 -0.018 0.000 2.131 215 L HA -0.050 4.290 4.340 0.001 0.000 0.206 215 L C 1.915 178.777 176.870 -0.014 0.000 1.087 215 L CA 0.690 55.517 54.840 -0.021 0.000 0.767 215 L CB -0.129 41.907 42.059 -0.038 0.000 0.917 215 L HN 0.295 nan 8.230 nan 0.000 0.441 216 I N 0.046 120.611 120.570 -0.009 0.000 2.127 216 I HA -0.362 3.808 4.170 0.001 0.000 0.241 216 I C 2.127 178.251 176.117 0.012 0.000 1.075 216 I CA 1.514 62.818 61.300 0.006 0.000 1.334 216 I CB -0.472 37.540 38.000 0.020 0.000 1.040 216 I HN 0.277 nan 8.210 nan 0.000 0.405 217 D N 0.693 121.099 120.400 0.010 0.000 2.116 217 D HA -0.177 4.464 4.640 0.001 0.000 0.193 217 D C 2.335 178.638 176.300 0.006 0.000 0.998 217 D CA 1.672 55.677 54.000 0.009 0.000 0.836 217 D CB -0.403 40.401 40.800 0.005 0.000 0.951 217 D HN 0.204 nan 8.370 nan 0.000 0.449 218 S N -0.262 115.439 115.700 0.002 0.000 2.442 218 S HA -0.060 4.410 4.470 0.001 0.000 0.236 218 S C 1.893 176.497 174.600 0.008 0.000 1.007 218 S CA 0.802 59.003 58.200 0.002 0.000 0.965 218 S CB -0.023 63.176 63.200 -0.003 0.000 0.773 218 S HN 0.330 nan 8.310 nan 0.000 0.504 219 M N 0.138 119.744 119.600 0.009 0.000 2.571 219 M HA 0.285 4.765 4.480 0.001 0.000 0.259 219 M C 1.172 177.480 176.300 0.014 0.000 1.205 219 M CA -0.077 55.231 55.300 0.012 0.000 1.138 219 M CB -0.256 32.349 32.600 0.008 0.000 1.329 219 M HN 0.194 nan 8.290 nan 0.000 0.503 225 G N 0.313 109.102 108.800 -0.019 0.000 2.503 225 G HA2 -0.152 3.809 3.960 0.001 0.000 0.235 225 G HA3 -0.152 3.809 3.960 0.001 0.000 0.235 225 G C 0.509 175.374 174.900 -0.058 0.000 1.179 225 G CA 0.956 46.035 45.100 -0.035 0.000 0.944 225 G HN 1.138 nan 8.290 nan 0.000 0.580 226 T N 0.070 114.565 114.554 -0.098 0.000 3.041 226 T HA 0.361 4.712 4.350 0.001 0.000 0.276 226 T C 0.793 175.333 174.700 -0.267 0.000 0.948 226 T CA 0.608 62.627 62.100 -0.135 0.000 0.885 226 T CB 0.028 68.831 68.868 -0.108 0.000 1.175 226 T HN 0.516 nan 8.240 nan 0.000 0.529 227 R N 1.617 121.914 120.500 -0.338 0.000 2.255 227 R HA 0.624 4.964 4.340 0.001 0.000 0.326 227 R C -1.014 175.010 176.300 -0.460 0.000 0.986 227 R CA -0.137 55.563 56.100 -0.666 0.000 0.847 227 R CB 1.599 31.516 30.300 -0.638 0.000 1.111 227 R HN 0.070 nan 8.270 nan 0.000 0.452 228 S N 2.430 117.870 115.700 -0.433 0.000 2.502 228 S HA 0.347 4.818 4.470 0.001 0.000 0.304 228 S C -0.642 173.890 174.600 -0.112 0.000 1.097 228 S CA -0.561 57.542 58.200 -0.161 0.000 1.045 228 S CB 0.608 63.788 63.200 -0.033 0.000 1.019 228 S HN 0.608 nan 8.310 nan 0.000 0.481 229 Y N 2.730 123.166 120.300 0.226 0.000 2.584 229 Y HA 0.397 4.947 4.550 0.001 0.000 0.254 229 Y C 0.764 176.845 175.900 0.302 0.000 1.177 229 Y CA -0.358 57.918 58.100 0.294 0.000 1.216 229 Y CB 0.166 38.748 38.460 0.203 0.000 1.172 229 Y HN 0.403 nan 8.280 nan 0.000 0.529 230 M N 1.016 120.768 119.600 0.254 0.000 2.233 230 M HA 0.158 4.639 4.480 0.001 0.000 0.350 230 M C 0.699 176.905 176.300 -0.156 0.000 1.176 230 M CA -0.188 55.152 55.300 0.067 0.000 1.150 230 M CB 0.803 33.378 32.600 -0.042 0.000 1.530 230 M HN 0.225 nan 8.290 nan 0.000 0.459 231 S N 2.573 118.063 115.700 -0.350 0.000 2.593 231 S HA 0.203 4.673 4.470 0.001 0.000 0.269 231 S C -2.100 172.058 174.600 -0.736 0.000 1.334 231 S CA -1.177 56.476 58.200 -0.911 0.000 1.015 231 S CB 0.357 63.292 63.200 -0.441 0.000 0.912 231 S HN 0.443 nan 8.310 nan 0.000 0.541 232 P HA -0.206 nan 4.420 nan 0.000 0.216 232 P C 1.702 178.819 177.300 -0.305 0.000 1.153 232 P CA 1.582 64.364 63.100 -0.530 0.000 0.858 232 P CB -0.075 31.311 31.700 -0.523 0.000 0.789 233 E N 0.088 120.135 120.200 -0.255 0.000 2.152 233 E HA -0.201 4.149 4.350 0.001 0.000 0.192 233 E C 2.124 178.672 176.600 -0.087 0.000 0.983 233 E CA 1.059 57.397 56.400 -0.103 0.000 0.818 233 E CB -0.689 29.000 29.700 -0.019 0.000 0.758 233 E HN 0.213 nan 8.360 nan 0.000 0.467 234 R N 0.584 120.961 120.500 -0.204 0.000 2.093 234 R HA 0.086 4.426 4.340 0.001 0.000 0.224 234 R C 2.662 178.779 176.300 -0.305 0.000 1.101 234 R CA 0.515 56.377 56.100 -0.398 0.000 0.979 234 R CB -0.095 29.856 30.300 -0.582 0.000 0.877 234 R HN 0.201 nan 8.270 nan 0.000 0.441 235 L N 0.378 121.461 121.223 -0.234 0.000 2.191 235 L HA -0.158 4.182 4.340 0.001 0.000 0.212 235 L C 2.266 179.070 176.870 -0.110 0.000 1.103 235 L CA 1.336 56.080 54.840 -0.161 0.000 0.769 235 L CB -0.173 41.794 42.059 -0.154 0.000 0.908 235 L HN 0.296 nan 8.230 nan 0.000 0.438 236 Q N -1.051 118.687 119.800 -0.103 0.000 2.302 236 Q HA 0.143 4.483 4.340 0.001 0.000 0.202 236 Q C 0.882 176.860 176.000 -0.038 0.000 0.936 236 Q CA 0.631 56.400 55.803 -0.057 0.000 0.886 236 Q CB 0.681 29.390 28.738 -0.048 0.000 0.986 236 Q HN 0.532 nan 8.270 nan 0.000 0.487 237 G N -0.875 107.903 108.800 -0.036 0.000 2.450 237 G HA2 0.048 4.008 3.960 0.001 0.000 0.273 237 G HA3 0.048 4.008 3.960 0.001 0.000 0.273 237 G C -0.014 174.917 174.900 0.051 0.000 1.221 237 G CA 0.128 45.210 45.100 -0.030 0.000 0.900 237 G HN 0.014 nan 8.290 nan 0.000 0.483 238 T N -2.175 112.371 114.554 -0.012 0.000 3.060 238 T HA 0.196 4.546 4.350 0.001 0.000 0.249 238 T C 0.366 175.120 174.700 0.091 0.000 1.079 238 T CA 0.431 62.599 62.100 0.113 0.000 1.013 238 T CB -0.103 68.726 68.868 -0.066 0.000 0.975 238 T HN 0.350 nan 8.240 nan 0.000 0.518 239 H N 2.475 121.638 119.070 0.155 0.000 2.970 239 H HA 0.361 4.917 4.556 0.001 0.000 0.226 239 H C -0.594 174.818 175.328 0.139 0.000 1.909 239 H CA -0.959 55.131 56.048 0.070 0.000 1.388 239 H CB -1.224 28.560 29.762 0.037 0.000 1.773 239 H HN 0.698 nan 8.280 nan 0.000 0.559 240 Y N -1.829 118.521 120.300 0.084 0.000 2.615 240 Y HA 0.659 5.210 4.550 0.001 0.000 0.341 240 Y C -0.262 175.662 175.900 0.040 0.000 1.089 240 Y CA -1.092 57.032 58.100 0.040 0.000 1.049 240 Y CB 1.390 39.857 38.460 0.011 0.000 1.296 240 Y HN 0.134 nan 8.280 nan 0.000 0.470 241 S N -0.261 115.476 115.700 0.063 0.000 3.813 241 S HA 0.232 4.703 4.470 0.001 0.000 0.309 241 S C 0.732 175.389 174.600 0.096 0.000 1.136 241 S CA 0.114 58.304 58.200 -0.016 0.000 1.190 241 S CB 0.350 63.524 63.200 -0.044 0.000 1.582 241 S HN 1.485 nan 8.310 nan 0.000 0.647 242 V N 1.887 121.837 119.914 0.059 0.000 2.469 242 V HA -0.068 4.052 4.120 0.001 0.000 0.251 242 V C 1.985 178.133 176.094 0.089 0.000 1.064 242 V CA 2.182 64.527 62.300 0.076 0.000 1.066 242 V CB -1.071 30.780 31.823 0.046 0.000 0.667 242 V HN 0.687 nan 8.190 nan 0.000 0.461 243 Q N 0.702 120.549 119.800 0.079 0.000 2.291 243 Q HA -0.135 4.206 4.340 0.001 0.000 0.206 243 Q C 2.545 178.614 176.000 0.115 0.000 0.976 243 Q CA 1.828 57.679 55.803 0.080 0.000 0.875 243 Q CB -0.594 28.180 28.738 0.061 0.000 0.927 243 Q HN 0.808 nan 8.270 nan 0.000 0.450 244 S N 0.935 116.720 115.700 0.143 0.000 2.399 244 S HA -0.150 4.321 4.470 0.001 0.000 0.231 244 S C 1.211 175.921 174.600 0.183 0.000 1.022 244 S CA 1.179 59.473 58.200 0.157 0.000 0.983 244 S CB 0.041 63.351 63.200 0.184 0.000 0.803 244 S HN 0.259 nan 8.310 nan 0.000 0.480 245 D N 1.129 121.622 120.400 0.155 0.000 2.219 245 D HA -0.033 4.608 4.640 0.001 0.000 0.205 245 D C 1.882 178.241 176.300 0.098 0.000 0.970 245 D CA 0.634 54.710 54.000 0.127 0.000 0.851 245 D CB -0.202 40.665 40.800 0.111 0.000 0.943 245 D HN 0.379 nan 8.370 nan 0.000 0.488 246 I N 0.491 121.118 120.570 0.096 0.000 2.202 246 I HA -0.215 3.956 4.170 0.001 0.000 0.242 246 I C 2.395 178.550 176.117 0.063 0.000 1.091 246 I CA 0.714 62.040 61.300 0.043 0.000 1.368 246 I CB -1.240 36.768 38.000 0.013 0.000 1.058 246 I HN 0.274 nan 8.210 nan 0.000 0.410 247 W N 2.126 123.405 121.300 -0.036 0.000 2.335 247 W HA -0.248 4.412 4.660 0.001 0.000 0.311 247 W C 2.558 179.076 176.519 -0.000 0.000 1.213 247 W CA 1.986 59.314 57.345 -0.029 0.000 1.274 247 W CB -0.507 28.948 29.460 -0.009 0.000 1.148 247 W HN 0.093 nan 8.180 nan 0.000 0.498 248 S N 1.055 116.936 115.700 0.302 0.000 2.359 248 S HA -0.310 4.161 4.470 0.001 0.000 0.223 248 S C 1.939 176.549 174.600 0.016 0.000 1.039 248 S CA 2.048 60.372 58.200 0.206 0.000 1.042 248 S CB -0.834 62.472 63.200 0.176 0.000 0.915 248 S HN 0.403 nan 8.310 nan 0.000 0.439 249 M N 1.309 120.897 119.600 -0.019 0.000 2.080 249 M HA -0.126 4.354 4.480 0.001 0.000 0.260 249 M C 2.170 178.421 176.300 -0.082 0.000 1.068 249 M CA 1.977 57.250 55.300 -0.046 0.000 1.109 249 M CB -0.929 31.660 32.600 -0.018 0.000 1.342 249 M HN 0.416 nan 8.290 nan 0.000 0.405 250 G N 0.797 109.497 108.800 -0.167 0.000 2.529 250 G HA2 -0.306 3.654 3.960 0.001 0.000 0.219 250 G HA3 -0.306 3.654 3.960 0.001 0.000 0.219 250 G C 1.316 176.017 174.900 -0.331 0.000 1.177 250 G CA 1.317 46.243 45.100 -0.290 0.000 0.773 250 G HN 0.476 nan 8.290 nan 0.000 0.573 251 L N 0.883 121.863 121.223 -0.405 0.000 2.093 251 L HA 0.021 4.362 4.340 0.001 0.000 0.208 251 L C 3.056 179.876 176.870 -0.084 0.000 1.085 251 L CA 2.132 56.776 54.840 -0.328 0.000 0.755 251 L CB -0.392 41.477 42.059 -0.317 0.000 0.904 251 L HN 0.198 nan 8.230 nan 0.000 0.435 252 S N -0.385 115.304 115.700 -0.018 0.000 2.359 252 S HA -0.190 4.280 4.470 0.001 0.000 0.224 252 S C 1.906 176.503 174.600 -0.005 0.000 1.035 252 S CA 1.771 59.968 58.200 -0.005 0.000 1.018 252 S CB -0.514 62.627 63.200 -0.098 0.000 0.876 252 S HN 0.427 nan 8.310 nan 0.000 0.448 253 L N 1.138 122.346 121.223 -0.024 0.000 2.083 253 L HA -0.089 4.251 4.340 0.001 0.000 0.209 253 L C 2.334 179.167 176.870 -0.062 0.000 1.083 253 L CA 0.778 55.634 54.840 0.026 0.000 0.752 253 L CB -0.742 41.385 42.059 0.113 0.000 0.899 253 L HN 0.196 nan 8.230 nan 0.000 0.433 254 V N -0.111 119.691 119.914 -0.187 0.000 2.295 254 V HA -0.304 3.817 4.120 0.001 0.000 0.246 254 V C 2.476 178.496 176.094 -0.124 0.000 1.049 254 V CA 2.064 64.214 62.300 -0.251 0.000 1.024 254 V CB -0.589 31.049 31.823 -0.309 0.000 0.648 254 V HN 0.535 nan 8.190 nan 0.000 0.447 255 E N 0.214 120.377 120.200 -0.061 0.000 2.038 255 E HA -0.279 4.072 4.350 0.001 0.000 0.195 255 E C 2.244 178.881 176.600 0.061 0.000 1.000 255 E CA 2.034 58.447 56.400 0.022 0.000 0.803 255 E CB -0.220 29.560 29.700 0.133 0.000 0.750 255 E HN 0.555 nan 8.360 nan 0.000 0.448 256 M N 0.311 119.954 119.600 0.072 0.000 2.213 256 M HA -0.143 4.338 4.480 0.001 0.000 0.263 256 M C 2.433 178.807 176.300 0.123 0.000 1.062 256 M CA 1.385 56.746 55.300 0.101 0.000 1.105 256 M CB -0.201 32.459 32.600 0.102 0.000 1.385 256 M HN 0.252 nan 8.290 nan 0.000 0.417 257 A N 0.019 122.897 122.820 0.097 0.000 1.858 257 A HA -0.090 4.231 4.320 0.001 0.000 0.216 257 A C 2.128 179.885 177.584 0.289 0.000 1.190 257 A CA 1.823 53.947 52.037 0.145 0.000 0.617 257 A CB -0.783 18.114 19.000 -0.172 0.000 0.827 257 A HN 0.321 nan 8.150 nan 0.000 0.443 258 V N -1.757 118.274 119.914 0.195 0.000 3.052 258 V HA 0.338 4.459 4.120 0.001 0.000 0.254 258 V C 1.906 178.059 176.094 0.097 0.000 1.100 258 V CA 1.104 63.555 62.300 0.252 0.000 1.112 258 V CB -0.473 31.479 31.823 0.215 0.000 0.738 258 V HN 1.165 nan 8.190 nan 0.000 0.469 259 G N 1.499 110.351 108.800 0.086 0.000 2.201 259 G HA2 -0.210 3.751 3.960 0.001 0.000 0.212 259 G HA3 -0.210 3.751 3.960 0.001 0.000 0.212 259 G C 0.292 175.227 174.900 0.057 0.000 0.994 259 G CA 0.084 45.218 45.100 0.057 0.000 0.644 259 G HN 0.791 nan 8.290 nan 0.000 0.508 260 R N -1.614 118.923 120.500 0.062 0.000 2.707 260 R HA 0.633 4.974 4.340 0.001 0.000 0.272 260 R C -0.164 176.193 176.300 0.096 0.000 1.011 260 R CA -1.132 55.017 56.100 0.082 0.000 0.893 260 R CB 0.809 31.144 30.300 0.059 0.000 1.233 260 R HN 0.461 nan 8.270 nan 0.000 0.464 261 Y N 3.758 124.065 120.300 0.011 0.000 2.865 261 Y HA 0.046 4.597 4.550 0.001 0.000 0.338 261 Y C -1.676 174.197 175.900 -0.046 0.000 1.269 261 Y CA -0.856 57.235 58.100 -0.015 0.000 1.585 261 Y CB 0.821 39.250 38.460 -0.052 0.000 1.224 261 Y HN 0.565 nan 8.280 nan 0.000 0.554 262 P HA 0.158 nan 4.420 nan 0.000 0.256 262 P C -0.741 176.334 177.300 -0.375 0.000 1.384 262 P CA 0.714 63.606 63.100 -0.347 0.000 0.879 262 P CB -0.047 31.463 31.700 -0.316 0.000 1.403 263 I N 2.408 122.695 120.570 -0.471 0.000 2.447 263 I HA 0.338 4.508 4.170 0.001 0.000 0.287 263 I C -2.354 173.712 176.117 -0.085 0.000 1.023 263 I CA -2.808 58.330 61.300 -0.271 0.000 1.083 263 I CB 2.787 40.673 38.000 -0.189 0.000 1.245 263 I HN -0.228 nan 8.210 nan 0.000 0.434 264 P HA 0.276 nan 4.420 nan 0.000 0.276 264 P C -2.658 174.488 177.300 -0.258 0.000 1.244 264 P CA -1.618 61.203 63.100 -0.465 0.000 0.801 264 P CB -0.110 31.306 31.700 -0.473 0.000 1.006 265 P HA 0.122 nan 4.420 nan 0.000 0.267 265 P C -2.176 175.088 177.300 -0.059 0.000 1.200 265 P CA -0.891 62.150 63.100 -0.099 0.000 0.772 265 P CB -1.092 30.586 31.700 -0.036 0.000 0.855 266 P HA 0.095 nan 4.420 nan 0.000 0.271 266 P C -0.484 176.826 177.300 0.017 0.000 1.218 266 P CA 0.081 63.185 63.100 0.007 0.000 0.780 266 P CB 0.371 32.097 31.700 0.043 0.000 0.901 267 D N 0.259 120.671 120.400 0.019 0.000 2.387 267 D HA 0.294 4.934 4.640 0.001 0.000 0.251 267 D C 1.345 177.665 176.300 0.033 0.000 1.141 267 D CA -0.757 53.257 54.000 0.023 0.000 0.987 267 D CB 0.036 40.847 40.800 0.018 0.000 1.116 267 D HN 0.287 nan 8.370 nan 0.000 0.491 268 A N 0.444 123.281 122.820 0.029 0.000 1.997 268 A HA -0.287 4.033 4.320 0.001 0.000 0.221 268 A C 1.937 179.543 177.584 0.036 0.000 1.172 268 A CA 1.890 53.945 52.037 0.030 0.000 0.645 268 A CB -0.753 18.260 19.000 0.021 0.000 0.813 268 A HN 0.587 nan 8.150 nan 0.000 0.454 269 K N -0.909 119.510 120.400 0.032 0.000 2.044 269 K HA -0.045 4.276 4.320 0.001 0.000 0.204 269 K C 2.102 178.726 176.600 0.041 0.000 1.049 269 K CA 1.272 57.578 56.287 0.032 0.000 0.945 269 K CB -0.106 32.408 32.500 0.023 0.000 0.724 269 K HN 0.618 nan 8.250 nan 0.000 0.440 270 E N 0.484 120.709 120.200 0.041 0.000 2.153 270 E HA -0.164 4.186 4.350 0.001 0.000 0.194 270 E C 1.790 178.442 176.600 0.086 0.000 0.988 270 E CA 0.715 57.142 56.400 0.046 0.000 0.811 270 E CB 0.071 29.792 29.700 0.034 0.000 0.746 270 E HN 0.191 nan 8.360 nan 0.000 0.466 271 L N 0.563 121.855 121.223 0.115 0.000 2.012 271 L HA -0.214 4.127 4.340 0.001 0.000 0.210 271 L C 2.621 179.637 176.870 0.244 0.000 1.073 271 L CA 1.621 56.584 54.840 0.205 0.000 0.748 271 L CB -0.317 41.818 42.059 0.126 0.000 0.891 271 L HN 0.200 nan 8.230 nan 0.000 0.431 272 E N 0.188 120.469 120.200 0.135 0.000 2.107 272 E HA -0.183 4.168 4.350 0.001 0.000 0.191 272 E C 2.375 179.031 176.600 0.094 0.000 0.982 272 E CA 0.632 57.099 56.400 0.113 0.000 0.809 272 E CB 0.035 29.773 29.700 0.063 0.000 0.756 272 E HN 0.388 nan 8.360 nan 0.000 0.459 273 L N 0.190 121.451 121.223 0.062 0.000 2.012 273 L HA -0.236 4.105 4.340 0.001 0.000 0.210 273 L C 2.692 179.556 176.870 -0.011 0.000 1.073 273 L CA 1.406 56.260 54.840 0.024 0.000 0.748 273 L CB -0.267 41.800 42.059 0.013 0.000 0.891 273 L HN 0.300 nan 8.230 nan 0.000 0.431 274 M N -1.804 117.772 119.600 -0.041 0.000 2.099 274 M HA -0.084 4.397 4.480 0.001 0.000 0.262 274 M C 0.524 176.631 176.300 -0.321 0.000 1.067 274 M CA 1.438 56.603 55.300 -0.225 0.000 1.124 274 M CB -0.036 32.343 32.600 -0.368 0.000 1.353 274 M HN -0.040 nan 8.290 nan 0.000 0.410 307 P HA 0.204 nan 4.420 nan 0.000 0.264 307 P C -0.297 176.993 177.300 -0.017 0.000 1.183 307 P CA 0.256 63.344 63.100 -0.019 0.000 0.763 307 P CB 0.420 32.108 31.700 -0.020 0.000 0.807 308 M N 1.749 121.334 119.600 -0.025 0.000 2.264 308 M HA 0.426 4.907 4.480 0.001 0.000 0.352 308 M C 0.337 176.631 176.300 -0.010 0.000 1.173 308 M CA -0.694 54.596 55.300 -0.017 0.000 1.075 308 M CB 1.639 34.223 32.600 -0.026 0.000 1.621 308 M HN 0.497 nan 8.290 nan 0.000 0.457 309 A N 3.385 126.214 122.820 0.015 0.000 2.406 309 A HA 0.257 4.577 4.320 0.001 0.000 0.243 309 A C 1.084 178.693 177.584 0.042 0.000 1.082 309 A CA -0.257 51.800 52.037 0.033 0.000 0.786 309 A CB 0.102 19.139 19.000 0.062 0.000 1.029 309 A HN 0.983 nan 8.150 nan 0.000 0.495 310 I N -0.155 120.445 120.570 0.051 0.000 2.194 310 I HA -0.258 3.913 4.170 0.001 0.000 0.246 310 I C 2.035 178.211 176.117 0.098 0.000 1.093 310 I CA 1.945 63.277 61.300 0.052 0.000 1.355 310 I CB -0.421 37.609 38.000 0.050 0.000 1.046 310 I HN 0.813 nan 8.210 nan 0.000 0.413 311 F N 1.561 121.513 119.950 0.004 0.000 2.163 311 F HA -0.125 4.403 4.527 0.001 0.000 0.297 311 F C 2.502 178.322 175.800 0.033 0.000 1.094 311 F CA 1.509 59.516 58.000 0.013 0.000 1.290 311 F CB -0.259 38.746 39.000 0.008 0.000 1.017 311 F HN -0.012 nan 8.300 nan 0.000 0.483 312 E N 0.134 120.350 120.200 0.026 0.000 2.097 312 E HA -0.276 4.074 4.350 0.001 0.000 0.196 312 E C 2.166 178.736 176.600 -0.049 0.000 1.000 312 E CA 1.520 57.902 56.400 -0.030 0.000 0.804 312 E CB -0.321 29.414 29.700 0.058 0.000 0.740 312 E HN 0.477 nan 8.360 nan 0.000 0.454 313 L N 0.413 121.618 121.223 -0.030 0.000 2.023 313 L HA -0.132 4.208 4.340 0.001 0.000 0.205 313 L C 2.114 178.983 176.870 -0.001 0.000 1.073 313 L CA 1.429 56.273 54.840 0.007 0.000 0.745 313 L CB -0.212 41.845 42.059 -0.002 0.000 0.900 313 L HN 0.136 nan 8.230 nan 0.000 0.435 314 L N -0.489 120.687 121.223 -0.079 0.000 2.141 314 L HA -0.174 4.166 4.340 0.001 0.000 0.209 314 L C 2.167 178.924 176.870 -0.188 0.000 1.094 314 L CA 1.485 56.266 54.840 -0.099 0.000 0.763 314 L CB -0.787 41.224 42.059 -0.081 0.000 0.908 314 L HN 0.404 nan 8.230 nan 0.000 0.437 315 D N -0.572 119.595 120.400 -0.387 0.000 2.144 315 D HA -0.248 4.393 4.640 0.001 0.000 0.200 315 D C 2.112 178.297 176.300 -0.192 0.000 0.978 315 D CA 1.111 54.846 54.000 -0.442 0.000 0.833 315 D CB -0.012 40.318 40.800 -0.784 0.000 0.961 315 D HN 0.229 nan 8.370 nan 0.000 0.470 316 Y N 0.472 120.666 120.300 -0.177 0.000 2.145 316 Y HA -0.105 4.445 4.550 0.001 0.000 0.286 316 Y C 2.084 177.959 175.900 -0.042 0.000 1.145 316 Y CA 1.396 59.445 58.100 -0.084 0.000 1.148 316 Y CB -0.078 38.355 38.460 -0.046 0.000 0.981 316 Y HN 0.029 nan 8.280 nan 0.000 0.507 317 I N -0.708 119.955 120.570 0.155 0.000 2.127 317 I HA -0.304 3.866 4.170 0.001 0.000 0.241 317 I C 2.396 178.502 176.117 -0.018 0.000 1.075 317 I CA 1.835 63.213 61.300 0.130 0.000 1.334 317 I CB -0.679 37.381 38.000 0.101 0.000 1.040 317 I HN 0.257 nan 8.210 nan 0.000 0.405 318 V N -1.175 118.680 119.914 -0.098 0.000 3.129 318 V HA 0.039 4.159 4.120 0.001 0.000 0.259 318 V C 1.565 177.588 176.094 -0.118 0.000 1.116 318 V CA 1.436 63.654 62.300 -0.137 0.000 1.127 318 V CB -0.342 31.399 31.823 -0.137 0.000 0.742 318 V HN 0.369 nan 8.190 nan 0.000 0.474 319 N N -0.704 117.915 118.700 -0.136 0.000 2.672 319 N HA 0.162 4.903 4.740 0.001 0.000 0.229 319 N C 0.523 175.917 175.510 -0.193 0.000 1.043 319 N CA 0.113 53.074 53.050 -0.149 0.000 0.932 319 N CB 0.172 38.567 38.487 -0.153 0.000 1.500 319 N HN 0.421 nan 8.380 nan 0.000 0.445 320 E N 2.575 122.576 120.200 -0.332 0.000 2.373 320 E HA 0.222 4.573 4.350 0.001 0.000 0.263 320 E C -2.181 174.284 176.600 -0.225 0.000 1.073 320 E CA -1.696 54.433 56.400 -0.451 0.000 0.894 320 E CB 0.418 29.399 29.700 -1.198 0.000 1.008 320 E HN 0.147 nan 8.360 nan 0.000 0.420 321 P HA 0.028 nan 4.420 nan 0.000 0.266 321 P C -2.339 174.987 177.300 0.043 0.000 1.193 321 P CA -0.765 62.318 63.100 -0.029 0.000 0.770 321 P CB -0.544 31.142 31.700 -0.024 0.000 0.836 322 P HA 0.122 nan 4.420 nan 0.000 0.268 322 P C -2.221 175.078 177.300 -0.002 0.000 1.208 322 P CA -0.989 62.164 63.100 0.089 0.000 0.777 322 P CB -1.095 30.646 31.700 0.068 0.000 0.875 323 P HA 0.224 nan 4.420 nan 0.000 0.272 323 P C -0.392 176.805 177.300 -0.172 0.000 1.223 323 P CA 0.219 63.244 63.100 -0.125 0.000 0.784 323 P CB 0.866 32.440 31.700 -0.211 0.000 0.923 324 K N 0.880 121.192 120.400 -0.146 0.000 2.395 324 K HA 0.463 4.783 4.320 0.001 0.000 0.247 324 K C -0.722 175.767 176.600 -0.185 0.000 0.973 324 K CA -1.183 55.006 56.287 -0.164 0.000 0.828 324 K CB 1.377 33.815 32.500 -0.103 0.000 1.272 324 K HN 0.211 nan 8.250 nan 0.000 0.439 325 L N 3.968 125.045 121.223 -0.245 0.000 2.367 325 L HA 0.230 4.570 4.340 0.001 0.000 0.275 325 L C -2.109 174.717 176.870 -0.074 0.000 1.129 325 L CA -1.735 52.950 54.840 -0.258 0.000 0.839 325 L CB 0.086 41.852 42.059 -0.489 0.000 1.133 325 L HN 0.456 nan 8.230 nan 0.000 0.453 326 P HA 0.006 nan 4.420 nan 0.000 0.263 326 P C -0.298 177.013 177.300 0.018 0.000 1.195 326 P CA 0.015 63.127 63.100 0.019 0.000 0.762 326 P CB 0.594 32.289 31.700 -0.008 0.000 0.799 327 S N 2.063 117.743 115.700 -0.032 0.000 2.600 327 S HA 0.449 4.920 4.470 0.001 0.000 0.265 327 S C 1.569 176.115 174.600 -0.089 0.000 1.325 327 S CA 0.892 59.073 58.200 -0.032 0.000 1.002 327 S CB -0.256 62.927 63.200 -0.029 0.000 0.921 327 S HN 0.852 nan 8.310 nan 0.000 0.554 328 G N 1.458 110.217 108.800 -0.068 0.000 2.498 328 G HA2 -0.265 3.695 3.960 0.001 0.000 0.229 328 G HA3 -0.265 3.695 3.960 0.001 0.000 0.229 328 G C 0.836 175.640 174.900 -0.160 0.000 1.156 328 G CA 0.479 45.519 45.100 -0.100 0.000 0.680 328 G HN 1.244 nan 8.290 nan 0.000 0.512 329 V N 0.970 120.699 119.914 -0.310 0.000 3.647 329 V HA 0.631 4.752 4.120 0.001 0.000 0.279 329 V C -0.062 175.625 176.094 -0.677 0.000 1.314 329 V CA 0.460 62.448 62.300 -0.521 0.000 1.125 329 V CB -0.299 31.026 31.823 -0.830 0.000 0.907 329 V HN 0.292 nan 8.190 nan 0.000 0.434 330 F N 0.273 120.190 119.950 -0.055 0.000 2.565 330 F HA 0.535 5.063 4.527 0.001 0.000 0.313 330 F C 0.657 176.498 175.800 0.067 0.000 1.091 330 F CA -0.840 57.192 58.000 0.054 0.000 0.915 330 F CB 1.709 40.748 39.000 0.064 0.000 1.208 330 F HN -0.041 nan 8.300 nan 0.000 0.453 331 S N 1.956 117.856 115.700 0.333 0.000 2.573 331 S HA 0.143 4.614 4.470 0.001 0.000 0.277 331 S C 0.945 175.674 174.600 0.214 0.000 1.346 331 S CA -0.508 57.829 58.200 0.229 0.000 1.034 331 S CB 0.466 63.810 63.200 0.240 0.000 0.879 331 S HN 0.668 nan 8.310 nan 0.000 0.528 332 L N 0.871 122.183 121.223 0.147 0.000 2.265 332 L HA -0.057 4.284 4.340 0.001 0.000 0.215 332 L C 2.599 179.569 176.870 0.167 0.000 1.117 332 L CA 1.236 56.148 54.840 0.120 0.000 0.782 332 L CB -0.599 41.509 42.059 0.082 0.000 0.914 332 L HN 0.686 nan 8.230 nan 0.000 0.441 333 E N -0.604 119.734 120.200 0.231 0.000 2.046 333 E HA -0.170 4.181 4.350 0.001 0.000 0.190 333 E C 1.900 178.754 176.600 0.423 0.000 0.982 333 E CA 0.928 57.531 56.400 0.338 0.000 0.800 333 E CB -0.186 29.722 29.700 0.346 0.000 0.756 333 E HN 0.256 nan 8.360 nan 0.000 0.449 334 F N 1.837 121.834 119.950 0.078 0.000 2.102 334 F HA -0.172 4.356 4.527 0.001 0.000 0.298 334 F C 1.944 177.609 175.800 -0.224 0.000 1.105 334 F CA 1.555 59.319 58.000 -0.394 0.000 1.239 334 F CB -0.683 38.120 39.000 -0.327 0.000 0.991 334 F HN 0.045 nan 8.300 nan 0.000 0.474 335 Q N -0.459 119.308 119.800 -0.056 0.000 2.045 335 Q HA -0.303 4.037 4.340 0.001 0.000 0.206 335 Q C 1.949 177.891 176.000 -0.097 0.000 0.991 335 Q CA 2.279 57.986 55.803 -0.160 0.000 0.851 335 Q CB -0.557 28.151 28.738 -0.050 0.000 0.911 335 Q HN 0.437 nan 8.270 nan 0.000 0.418 336 D N -0.387 120.046 120.400 0.055 0.000 2.178 336 D HA -0.170 4.470 4.640 0.001 0.000 0.201 336 D C 1.464 177.788 176.300 0.038 0.000 0.980 336 D CA 0.675 54.742 54.000 0.112 0.000 0.842 336 D CB -0.074 40.881 40.800 0.259 0.000 0.948 336 D HN 0.176 nan 8.370 nan 0.000 0.472 337 F N 0.641 120.465 119.950 -0.210 0.000 2.051 337 F HA -0.186 4.342 4.527 0.001 0.000 0.296 337 F C 2.282 177.851 175.800 -0.385 0.000 1.122 337 F CA 2.046 59.722 58.000 -0.541 0.000 1.201 337 F CB -0.723 37.967 39.000 -0.517 0.000 0.978 337 F HN 0.017 nan 8.300 nan 0.000 0.472 338 V N -0.605 119.109 119.914 -0.334 0.000 2.427 338 V HA -0.231 3.889 4.120 0.001 0.000 0.248 338 V C 2.066 177.933 176.094 -0.378 0.000 1.051 338 V CA 2.155 64.196 62.300 -0.432 0.000 1.048 338 V CB -1.206 30.306 31.823 -0.519 0.000 0.666 338 V HN 0.329 nan 8.190 nan 0.000 0.456 339 N N 1.237 119.766 118.700 -0.286 0.000 2.069 339 N HA -0.124 4.617 4.740 0.001 0.000 0.191 339 N C 1.763 177.162 175.510 -0.185 0.000 1.031 339 N CA 1.868 54.796 53.050 -0.203 0.000 0.852 339 N CB -0.498 37.913 38.487 -0.128 0.000 1.018 339 N HN 0.500 nan 8.380 nan 0.000 0.423 340 K N 0.156 120.433 120.400 -0.204 0.000 2.209 340 K HA 0.017 4.338 4.320 0.001 0.000 0.204 340 K C 1.976 178.435 176.600 -0.234 0.000 1.048 340 K CA 0.446 56.622 56.287 -0.185 0.000 0.940 340 K CB -0.457 31.934 32.500 -0.182 0.000 0.729 340 K HN 0.268 nan 8.250 nan 0.000 0.451 341 C N 0.405 119.492 119.300 -0.356 0.000 2.467 341 C HA 0.068 4.528 4.460 0.001 0.000 0.279 341 C C 1.938 176.812 174.990 -0.194 0.000 1.347 341 C CA 0.156 58.978 59.018 -0.326 0.000 1.748 341 C CB -0.389 27.070 27.740 -0.467 0.000 1.977 341 C HN 0.310 nan 8.230 nan 0.000 0.501 342 L N 0.745 121.828 121.223 -0.234 0.000 2.912 342 L HA 0.334 4.675 4.340 0.001 0.000 0.240 342 L C -0.222 176.679 176.870 0.052 0.000 1.262 342 L CA 0.075 54.779 54.840 -0.227 0.000 1.058 342 L CB -0.387 41.377 42.059 -0.493 0.000 1.383 342 L HN 0.274 nan 8.230 nan 0.000 0.512 343 I N 0.587 121.203 120.570 0.077 0.000 2.452 343 I HA -0.006 4.165 4.170 0.001 0.000 0.287 343 I C 1.429 177.656 176.117 0.183 0.000 1.079 343 I CA 0.047 61.405 61.300 0.097 0.000 1.387 343 I CB 1.080 39.100 38.000 0.033 0.000 1.404 343 I HN 0.244 nan 8.210 nan 0.000 0.522 344 K N 3.518 124.016 120.400 0.163 0.000 2.152 344 K HA -0.155 4.166 4.320 0.001 0.000 0.206 344 K C 0.939 177.542 176.600 0.004 0.000 1.048 344 K CA 0.901 57.236 56.287 0.080 0.000 0.933 344 K CB -0.111 32.404 32.500 0.025 0.000 0.721 344 K HN 0.534 nan 8.250 nan 0.000 0.447 345 N N 1.033 119.745 118.700 0.020 0.000 2.408 345 N HA 0.031 4.771 4.740 0.001 0.000 0.257 345 N C -2.208 173.311 175.510 0.016 0.000 1.064 345 N CA -1.736 51.317 53.050 0.004 0.000 0.952 345 N CB 1.469 39.957 38.487 0.002 0.000 1.093 345 N HN -0.197 nan 8.380 nan 0.000 0.490 346 P HA -0.178 nan 4.420 nan 0.000 0.218 346 P C 0.647 177.958 177.300 0.019 0.000 1.154 346 P CA 1.751 64.866 63.100 0.024 0.000 0.872 346 P CB 0.237 31.951 31.700 0.024 0.000 0.790 347 A N -0.996 121.829 122.820 0.008 0.000 2.021 347 A HA -0.107 4.214 4.320 0.001 0.000 0.216 347 A C 2.235 179.821 177.584 0.004 0.000 1.163 347 A CA 1.049 53.088 52.037 0.003 0.000 0.676 347 A CB -0.887 18.110 19.000 -0.005 0.000 0.818 347 A HN 0.176 nan 8.150 nan 0.000 0.453 348 E N -0.175 120.029 120.200 0.006 0.000 2.230 348 E HA -0.042 4.309 4.350 0.001 0.000 0.192 348 E C 1.116 177.719 176.600 0.006 0.000 0.987 348 E CA -0.251 56.152 56.400 0.005 0.000 0.841 348 E CB 0.012 29.715 29.700 0.005 0.000 0.783 348 E HN 0.517 nan 8.360 nan 0.000 0.481 349 R N 0.698 121.206 120.500 0.013 0.000 2.640 349 R HA 0.119 4.459 4.340 0.001 0.000 0.270 349 R C -0.484 175.811 176.300 -0.010 0.000 1.024 349 R CA 0.293 56.398 56.100 0.009 0.000 1.085 349 R CB 0.569 30.893 30.300 0.041 0.000 0.963 349 R HN 0.055 nan 8.270 nan 0.000 0.426 350 A N 3.397 126.192 122.820 -0.042 0.000 2.507 350 A HA 0.057 4.377 4.320 0.001 0.000 0.235 350 A C -0.266 177.297 177.584 -0.033 0.000 1.070 350 A CA 0.135 52.143 52.037 -0.048 0.000 0.768 350 A CB 0.062 18.997 19.000 -0.107 0.000 1.011 350 A HN 0.913 nan 8.150 nan 0.000 0.502 351 D N 0.257 120.649 120.400 -0.013 0.000 2.569 351 D HA 0.358 4.999 4.640 0.001 0.000 0.266 351 D C 0.914 177.216 176.300 0.004 0.000 1.164 351 D CA -0.613 53.387 54.000 -0.001 0.000 1.071 351 D CB 0.196 41.001 40.800 0.009 0.000 1.183 351 D HN 0.263 nan 8.370 nan 0.000 0.613 352 L N -0.465 120.767 121.223 0.015 0.000 2.046 352 L HA -0.105 4.236 4.340 0.001 0.000 0.208 352 L C 2.620 179.512 176.870 0.037 0.000 1.077 352 L CA 1.149 56.005 54.840 0.026 0.000 0.747 352 L CB -0.467 41.606 42.059 0.023 0.000 0.896 352 L HN 0.424 nan 8.230 nan 0.000 0.432 353 K N 0.000 120.418 120.400 0.030 0.000 1.991 353 K HA -0.249 4.072 4.320 0.001 0.000 0.212 353 K C 2.198 178.828 176.600 0.051 0.000 1.049 353 K CA 1.896 58.204 56.287 0.034 0.000 0.932 353 K CB -0.132 32.383 32.500 0.024 0.000 0.717 353 K HN 0.356 nan 8.250 nan 0.000 0.441 354 Q N 0.320 120.150 119.800 0.050 0.000 2.124 354 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 354 Q C 2.202 178.276 176.000 0.123 0.000 0.977 354 Q CA 1.254 57.100 55.803 0.072 0.000 0.850 354 Q CB -0.062 28.709 28.738 0.054 0.000 0.901 354 Q HN 0.327 nan 8.270 nan 0.000 0.429 355 L N -0.401 120.886 121.223 0.106 0.000 2.156 355 L HA -0.139 4.201 4.340 0.001 0.000 0.208 355 L C 2.398 179.426 176.870 0.263 0.000 1.095 355 L CA 0.501 55.454 54.840 0.188 0.000 0.770 355 L CB -0.216 41.902 42.059 0.098 0.000 0.914 355 L HN 0.315 nan 8.230 nan 0.000 0.439 356 M N 0.048 119.740 119.600 0.154 0.000 2.267 356 M HA -0.122 4.359 4.480 0.001 0.000 0.263 356 M C 1.535 177.899 176.300 0.108 0.000 1.063 356 M CA 1.521 56.886 55.300 0.109 0.000 1.090 356 M CB -0.037 32.597 32.600 0.058 0.000 1.392 356 M HN 0.165 nan 8.290 nan 0.000 0.422 357 V N -2.953 117.038 119.914 0.128 0.000 3.319 357 V HA 0.225 4.346 4.120 0.001 0.000 0.317 357 V C 0.703 176.879 176.094 0.137 0.000 1.411 357 V CA -0.611 61.749 62.300 0.100 0.000 1.112 357 V CB -1.431 30.430 31.823 0.063 0.000 1.031 357 V HN 0.328 nan 8.190 nan 0.000 0.448 358 H N 0.979 120.128 119.070 0.131 0.000 2.707 358 H HA 0.462 5.018 4.556 0.001 0.000 0.359 358 H C 1.515 176.932 175.328 0.148 0.000 1.113 358 H CA 0.643 56.797 56.048 0.178 0.000 1.422 358 H CB 2.191 32.154 29.762 0.335 0.000 1.443 358 H HN 0.286 nan 8.280 nan 0.000 0.591 359 A N 5.188 127.819 122.820 -0.315 0.000 1.903 359 A HA -0.276 4.045 4.320 0.001 0.000 0.219 359 A C 2.268 179.918 177.584 0.109 0.000 1.191 359 A CA 1.783 53.754 52.037 -0.110 0.000 0.638 359 A CB -1.096 17.791 19.000 -0.188 0.000 0.823 359 A HN 0.810 nan 8.150 nan 0.000 0.451 360 F N 0.396 120.484 119.950 0.231 0.000 2.171 360 F HA -0.164 4.363 4.527 0.001 0.000 0.300 360 F C 1.861 177.604 175.800 -0.096 0.000 1.090 360 F CA 1.549 59.595 58.000 0.077 0.000 1.293 360 F CB 0.047 39.087 39.000 0.068 0.000 1.013 360 F HN 0.156 nan 8.300 nan 0.000 0.486 361 I N 0.431 120.968 120.570 -0.055 0.000 2.277 361 I HA -0.177 3.994 4.170 0.001 0.000 0.243 361 I C 2.172 178.189 176.117 -0.167 0.000 1.094 361 I CA 1.129 62.313 61.300 -0.194 0.000 1.393 361 I CB -1.471 36.523 38.000 -0.009 0.000 1.078 361 I HN 0.117 nan 8.210 nan 0.000 0.417 362 K N 0.612 120.971 120.400 -0.069 0.000 2.034 362 K HA -0.225 4.095 4.320 0.001 0.000 0.214 362 K C 2.312 178.841 176.600 -0.119 0.000 1.051 362 K CA 1.685 57.930 56.287 -0.071 0.000 0.931 362 K CB -0.248 32.231 32.500 -0.036 0.000 0.715 362 K HN 0.146 nan 8.250 nan 0.000 0.446 363 R N 0.392 120.802 120.500 -0.151 0.000 2.096 363 R HA -0.091 4.250 4.340 0.001 0.000 0.235 363 R C 2.077 178.213 176.300 -0.272 0.000 1.127 363 R CA 1.693 57.682 56.100 -0.185 0.000 0.968 363 R CB 0.009 30.208 30.300 -0.169 0.000 0.861 363 R HN 0.107 nan 8.270 nan 0.000 0.440 364 S N 0.551 116.003 115.700 -0.413 0.000 2.395 364 S HA -0.062 4.408 4.470 0.001 0.000 0.225 364 S C 1.205 175.649 174.600 -0.261 0.000 1.027 364 S CA 0.758 58.695 58.200 -0.438 0.000 0.965 364 S CB -0.087 62.706 63.200 -0.677 0.000 0.812 364 S HN 0.361 nan 8.310 nan 0.000 0.482 365 D N 2.011 122.287 120.400 -0.207 0.000 2.133 365 D HA -0.105 4.536 4.640 0.001 0.000 0.195 365 D C 2.130 178.369 176.300 -0.102 0.000 0.997 365 D CA 1.333 55.255 54.000 -0.130 0.000 0.840 365 D CB -0.216 40.525 40.800 -0.098 0.000 0.947 365 D HN 0.396 nan 8.370 nan 0.000 0.452 366 A N 1.132 123.888 122.820 -0.106 0.000 1.877 366 A HA -0.140 4.180 4.320 0.001 0.000 0.216 366 A C 1.092 178.629 177.584 -0.078 0.000 1.186 366 A CA 0.797 52.786 52.037 -0.080 0.000 0.620 366 A CB -0.452 18.502 19.000 -0.076 0.000 0.822 366 A HN 0.199 nan 8.150 nan 0.000 0.443 367 E N 0.707 120.845 120.200 -0.104 0.000 2.452 367 E HA 0.141 4.491 4.350 0.001 0.000 0.261 367 E C -0.729 175.832 176.600 -0.065 0.000 0.987 367 E CA 0.164 56.511 56.400 -0.090 0.000 0.926 367 E CB 0.286 29.913 29.700 -0.122 0.000 0.934 367 E HN 0.482 nan 8.360 nan 0.000 0.452 368 E N 2.028 122.203 120.200 -0.043 0.000 2.046 368 E HA 0.217 4.567 4.350 0.001 0.000 0.279 368 E C -1.122 175.470 176.600 -0.012 0.000 0.989 368 E CA -0.341 56.046 56.400 -0.022 0.000 0.798 368 E CB 0.917 30.609 29.700 -0.013 0.000 1.086 368 E HN 0.120 nan 8.360 nan 0.000 0.399 369 V N 1.760 121.675 119.914 0.000 0.000 2.656 369 V HA 0.214 4.334 4.120 0.001 0.000 0.307 369 V C -0.398 175.738 176.094 0.071 0.000 1.051 369 V CA -1.104 61.208 62.300 0.019 0.000 0.893 369 V CB 2.043 33.864 31.823 -0.003 0.000 0.999 369 V HN 0.515 nan 8.190 nan 0.000 0.426 370 D N 2.155 122.607 120.400 0.085 0.000 2.522 370 D HA 0.223 4.864 4.640 0.001 0.000 0.218 370 D C 0.584 176.998 176.300 0.189 0.000 1.149 370 D CA -0.250 53.825 54.000 0.125 0.000 0.981 370 D CB 0.246 41.105 40.800 0.098 0.000 1.041 370 D HN 0.444 nan 8.370 nan 0.000 0.518 371 F N 3.195 123.191 119.950 0.078 0.000 2.051 371 F HA -0.148 4.380 4.527 0.001 0.000 0.296 371 F C 2.156 178.073 175.800 0.194 0.000 1.122 371 F CA 1.840 59.915 58.000 0.125 0.000 1.201 371 F CB -0.258 38.781 39.000 0.065 0.000 0.978 371 F HN 0.349 nan 8.300 nan 0.000 0.472 372 A N 0.446 123.525 122.820 0.431 0.000 1.927 372 A HA -0.190 4.131 4.320 0.001 0.000 0.220 372 A C 2.483 180.143 177.584 0.127 0.000 1.185 372 A CA 2.130 54.331 52.037 0.273 0.000 0.639 372 A CB -1.924 17.202 19.000 0.210 0.000 0.820 372 A HN 0.586 nan 8.150 nan 0.000 0.451 373 G N -1.761 107.111 108.800 0.121 0.000 2.459 373 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 373 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 373 G C 1.427 176.359 174.900 0.053 0.000 1.183 373 G CA 1.166 46.312 45.100 0.077 0.000 0.776 373 G HN 0.745 nan 8.290 nan 0.000 0.552 374 W N 0.830 122.063 121.300 -0.113 0.000 2.358 374 W HA -0.009 4.652 4.660 0.001 0.000 0.303 374 W C 2.172 178.563 176.519 -0.213 0.000 1.208 374 W CA 1.325 58.573 57.345 -0.162 0.000 1.274 374 W CB -0.191 29.147 29.460 -0.203 0.000 1.138 374 W HN 0.112 nan 8.180 nan 0.000 0.515 375 L N 0.708 121.850 121.223 -0.136 0.000 1.961 375 L HA -0.234 4.107 4.340 0.001 0.000 0.210 375 L C 2.125 178.822 176.870 -0.287 0.000 1.072 375 L CA 2.656 57.318 54.840 -0.297 0.000 0.749 375 L CB -1.558 40.407 42.059 -0.157 0.000 0.889 375 L HN 0.143 nan 8.230 nan 0.000 0.432 376 C N -0.100 119.118 119.300 -0.136 0.000 2.413 376 C HA -0.139 4.321 4.460 0.001 0.000 0.276 376 C C 3.353 178.252 174.990 -0.151 0.000 1.248 376 C CA 1.201 60.159 59.018 -0.100 0.000 1.742 376 C CB -1.231 26.491 27.740 -0.031 0.000 2.017 376 C HN 0.784 nan 8.230 nan 0.000 0.481 377 S N 1.395 116.983 115.700 -0.188 0.000 2.399 377 S HA -0.186 4.285 4.470 0.001 0.000 0.231 377 S C 1.796 176.229 174.600 -0.279 0.000 1.022 377 S CA 2.482 60.563 58.200 -0.198 0.000 0.983 377 S CB -0.622 62.476 63.200 -0.170 0.000 0.803 377 S HN 0.784 nan 8.310 nan 0.000 0.480 378 T N 0.166 114.445 114.554 -0.458 0.000 3.035 378 T HA 0.221 4.572 4.350 0.001 0.000 0.259 378 T C 1.763 176.272 174.700 -0.317 0.000 1.078 378 T CA 0.640 62.450 62.100 -0.484 0.000 1.132 378 T CB -0.579 67.766 68.868 -0.871 0.000 0.900 378 T HN 0.725 nan 8.240 nan 0.000 0.480 379 I N -1.634 118.775 120.570 -0.268 0.000 3.956 379 I HA 0.596 4.767 4.170 0.001 0.000 0.333 379 I C 1.069 177.125 176.117 -0.101 0.000 1.302 379 I CA -0.237 60.968 61.300 -0.158 0.000 1.122 379 I CB -0.376 37.550 38.000 -0.123 0.000 1.013 379 I HN 0.253 nan 8.210 nan 0.000 0.405 380 G N 2.444 111.179 108.800 -0.107 0.000 2.392 380 G HA2 -0.245 3.716 3.960 0.001 0.000 0.290 380 G HA3 -0.245 3.716 3.960 0.001 0.000 0.290 380 G C -0.082 174.794 174.900 -0.040 0.000 1.032 380 G CA 0.719 45.778 45.100 -0.068 0.000 1.269 380 G HN 0.533 nan 8.290 nan 0.000 0.511 381 L N -0.042 121.160 121.223 -0.035 0.000 2.862 381 L HA 0.389 4.730 4.340 0.001 0.000 0.169 381 L C 1.482 178.353 176.870 0.001 0.000 1.164 381 L CA 0.393 55.229 54.840 -0.008 0.000 0.858 381 L CB 0.081 42.142 42.059 0.003 0.000 1.329 381 L HN 0.456 nan 8.230 nan 0.000 0.514 382 N N 0.000 118.700 118.700 0.000 0.000 1.763 382 N HA 0.000 4.741 4.740 0.001 0.000 0.220 382 N CA 0.000 53.056 53.050 0.011 0.000 0.885 382 N CB 0.000 38.500 38.487 0.022 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667