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 3jxg_1_A DATA FIRST_RESID 58 DATA SEQUENCE PYWAYSGAYG PEHWVTSSVS cGGSHQSPID ILDHHARVGD EYQELQLDGF DATA SEQUENCE DNESSNKTWM KNTGKTVAIL LKDDYFVSGA GLPGRFKAEK VEFHWGHSNG DATA SEQUENCE SAGSEHSVNG RRFPVEMQIF FYNPDDFDSF QTAISENRII GAMAIFFQVS DATA SEQUENCE PRDNSALDPI IHGLKGVVHH EKETFLDPFI LRDLLPASLG SYYRYTGSLT DATA SEQUENCE TPPcSEIVEW IVFRRPVPIS YHQLEAFYSI FTTEXXXXXX SVEYLRNNFR DATA SEQUENCE PQQALNDRVV SKS 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.406 177.300 0.177 0.000 1.155 58 P CA 0.000 63.177 63.100 0.128 0.000 0.800 58 P CB 0.000 31.769 31.700 0.115 0.000 0.726 59 Y N 3.092 123.409 120.300 0.027 0.000 2.411 59 Y HA 0.535 5.086 4.550 0.001 0.000 0.333 59 Y C -0.430 175.520 175.900 0.084 0.000 1.186 59 Y CA 0.338 58.389 58.100 -0.081 0.000 1.381 59 Y CB 0.624 38.911 38.460 -0.288 0.000 1.273 59 Y HN 0.468 nan 8.280 nan 0.000 0.546 60 W N 4.560 125.243 121.300 -1.028 0.000 3.137 60 W HA 0.824 5.484 4.660 0.001 0.000 0.324 60 W C -2.068 173.952 176.519 -0.831 0.000 1.253 60 W CA -1.200 55.701 57.345 -0.740 0.000 1.183 60 W CB 0.906 29.909 29.460 -0.761 0.000 1.424 60 W HN 0.858 nan 8.180 nan 0.000 0.566 61 A N 0.735 123.564 122.820 0.015 0.000 2.552 61 A HA 0.717 5.038 4.320 0.001 0.000 0.288 61 A C -1.566 176.224 177.584 0.343 0.000 1.193 61 A CA -0.640 51.363 52.037 -0.057 0.000 0.713 61 A CB 1.202 20.206 19.000 0.008 0.000 1.305 61 A HN 0.625 nan 8.150 nan 0.000 0.424 62 Y N 0.760 121.245 120.300 0.308 0.000 2.466 62 Y HA 0.282 4.833 4.550 0.001 0.000 0.272 62 Y C 1.180 177.134 175.900 0.090 0.000 1.169 62 Y CA 0.817 59.067 58.100 0.250 0.000 1.285 62 Y CB 0.303 38.827 38.460 0.106 0.000 1.078 62 Y HN 0.747 nan 8.280 nan 0.000 0.523 63 S N -2.373 113.469 115.700 0.237 0.000 2.643 63 S HA 0.778 5.249 4.470 0.001 0.000 0.270 63 S C 0.065 174.768 174.600 0.172 0.000 1.166 63 S CA -0.522 57.770 58.200 0.155 0.000 0.815 63 S CB 1.673 64.939 63.200 0.109 0.000 1.139 63 S HN 0.665 nan 8.310 nan 0.000 0.472 64 G N 0.794 109.674 108.800 0.133 0.000 2.632 64 G HA2 0.255 4.215 3.960 0.001 0.000 0.224 64 G HA3 0.255 4.215 3.960 0.001 0.000 0.224 64 G C 0.843 175.779 174.900 0.061 0.000 1.341 64 G CA 0.235 45.406 45.100 0.118 0.000 0.880 64 G HN 1.986 nan 8.290 nan 0.000 0.566 65 A N -1.511 121.311 122.820 0.004 0.000 2.121 65 A HA 0.309 4.629 4.320 0.001 0.000 0.218 65 A C 1.539 178.818 177.584 -0.508 0.000 1.154 65 A CA 2.241 54.068 52.037 -0.351 0.000 0.679 65 A CB -0.236 18.590 19.000 -0.289 0.000 0.795 65 A HN 1.002 nan 8.150 nan 0.000 0.458 66 Y N -0.521 119.820 120.300 0.068 0.000 2.696 66 Y HA 0.376 4.927 4.550 0.001 0.000 0.260 66 Y C 1.547 177.657 175.900 0.350 0.000 1.165 66 Y CA -0.577 57.651 58.100 0.213 0.000 1.189 66 Y CB 0.007 38.606 38.460 0.233 0.000 1.180 66 Y HN 0.258 nan 8.280 nan 0.000 0.538 67 G N 1.185 110.208 108.800 0.373 0.000 2.684 67 G HA2 0.102 4.062 3.960 0.001 0.000 0.255 67 G HA3 0.102 4.062 3.960 0.001 0.000 0.255 67 G C -1.619 173.252 174.900 -0.050 0.000 1.219 67 G CA -0.967 44.303 45.100 0.283 0.000 0.901 67 G HN 0.002 nan 8.290 nan 0.000 0.548 68 P HA -0.101 nan 4.420 nan 0.000 0.216 68 P C 1.547 178.306 177.300 -0.902 0.000 1.150 68 P CA 1.026 63.119 63.100 -1.678 0.000 0.843 68 P CB 0.238 31.265 31.700 -1.122 0.000 0.787 69 E N -1.543 118.368 120.200 -0.482 0.000 2.409 69 E HA -0.149 4.202 4.350 0.001 0.000 0.198 69 E C 1.252 177.553 176.600 -0.499 0.000 1.024 69 E CA 1.001 57.128 56.400 -0.454 0.000 0.861 69 E CB -0.638 28.780 29.700 -0.470 0.000 0.788 69 E HN 0.577 nan 8.360 nan 0.000 0.521 70 H N -2.397 116.605 119.070 -0.112 0.000 2.755 70 H HA 0.050 4.607 4.556 0.001 0.000 0.273 70 H C 1.067 176.501 175.328 0.177 0.000 1.055 70 H CA -0.294 55.764 56.048 0.017 0.000 1.191 70 H CB 0.130 29.892 29.762 0.002 0.000 1.536 70 H HN 0.165 nan 8.280 nan 0.000 0.529 71 W N 1.275 122.621 121.300 0.076 0.000 2.350 71 W HA -0.131 4.530 4.660 0.001 0.000 0.289 71 W C 2.268 178.800 176.519 0.021 0.000 1.215 71 W CA 0.524 57.892 57.345 0.039 0.000 1.236 71 W CB -1.123 28.304 29.460 -0.055 0.000 1.130 71 W HN 0.033 nan 8.180 nan 0.000 0.541 72 V N 0.565 120.613 119.914 0.223 0.000 2.720 72 V HA -0.256 3.865 4.120 0.001 0.000 0.256 72 V C 1.945 178.103 176.094 0.107 0.000 1.082 72 V CA 2.550 64.927 62.300 0.128 0.000 1.101 72 V CB -0.612 31.251 31.823 0.066 0.000 0.693 72 V HN 0.100 nan 8.190 nan 0.000 0.479 73 T N 0.302 114.933 114.554 0.128 0.000 2.759 73 T HA -0.148 4.202 4.350 0.001 0.000 0.269 73 T C 1.820 176.584 174.700 0.106 0.000 1.042 73 T CA 2.122 64.287 62.100 0.108 0.000 1.140 73 T CB -0.203 68.736 68.868 0.117 0.000 0.864 73 T HN 0.668 nan 8.240 nan 0.000 0.455 74 S N 0.197 115.976 115.700 0.130 0.000 2.497 74 S HA 0.224 4.695 4.470 0.001 0.000 0.218 74 S C 0.709 175.351 174.600 0.069 0.000 1.023 74 S CA -0.381 57.884 58.200 0.110 0.000 0.913 74 S CB 0.616 63.905 63.200 0.149 0.000 0.800 74 S HN 0.202 nan 8.310 nan 0.000 0.505 75 S N 1.285 117.024 115.700 0.066 0.000 2.745 75 S HA 0.309 4.780 4.470 0.001 0.000 0.283 75 S C 0.595 175.221 174.600 0.043 0.000 1.170 75 S CA -0.487 57.729 58.200 0.027 0.000 1.119 75 S CB 1.758 64.941 63.200 -0.029 0.000 1.035 75 S HN 0.108 nan 8.310 nan 0.000 0.483 76 V N 3.541 123.474 119.914 0.032 0.000 2.392 76 V HA -0.155 3.966 4.120 0.001 0.000 0.249 76 V C 1.897 178.010 176.094 0.031 0.000 1.059 76 V CA 2.348 64.667 62.300 0.032 0.000 1.051 76 V CB -0.338 31.498 31.823 0.021 0.000 0.658 76 V HN 0.842 nan 8.190 nan 0.000 0.455 77 S N -1.210 114.504 115.700 0.024 0.000 2.442 77 S HA -0.200 4.271 4.470 0.001 0.000 0.236 77 S C 1.800 176.431 174.600 0.051 0.000 1.007 77 S CA 1.460 59.676 58.200 0.028 0.000 0.965 77 S CB -0.642 62.568 63.200 0.016 0.000 0.773 77 S HN 0.790 nan 8.310 nan 0.000 0.504 78 c N 1.295 119.936 118.600 0.069 0.000 2.413 78 c HA 0.021 4.592 4.570 0.001 0.000 0.292 78 c C 2.255 176.395 174.090 0.083 0.000 1.435 78 c CA 0.541 56.941 56.329 0.118 0.000 1.791 78 c CB -1.624 41.014 42.510 0.214 0.000 1.784 78 c HN 0.687 nan 8.230 nan 0.000 0.548 79 G N -0.294 108.538 108.800 0.054 0.000 3.605 79 G HA2 0.451 4.412 3.960 0.001 0.000 0.277 79 G HA3 0.451 4.412 3.960 0.001 0.000 0.277 79 G C 0.709 175.625 174.900 0.026 0.000 1.093 79 G CA 0.522 45.640 45.100 0.030 0.000 0.821 79 G HN 0.558 nan 8.290 nan 0.000 0.532 80 G N 0.058 108.881 108.800 0.038 0.000 2.653 80 G HA2 0.352 4.313 3.960 0.001 0.000 0.265 80 G HA3 0.352 4.313 3.960 0.001 0.000 0.265 80 G C 1.131 176.060 174.900 0.048 0.000 1.237 80 G CA 0.553 45.671 45.100 0.031 0.000 0.946 80 G HN 0.503 nan 8.290 nan 0.000 0.522 81 S N -2.554 113.170 115.700 0.040 0.000 2.540 81 S HA 0.158 4.629 4.470 0.001 0.000 0.218 81 S C 0.612 175.390 174.600 0.297 0.000 0.977 81 S CA -0.148 58.113 58.200 0.102 0.000 0.918 81 S CB -0.113 63.118 63.200 0.052 0.000 0.806 81 S HN 0.632 nan 8.310 nan 0.000 0.496 82 H N 1.391 120.505 119.070 0.074 0.000 2.500 82 H HA 0.361 4.918 4.556 0.001 0.000 0.243 82 H C -0.329 175.086 175.328 0.145 0.000 1.318 82 H CA -0.757 55.358 56.048 0.112 0.000 1.077 82 H CB 0.361 30.189 29.762 0.110 0.000 1.748 82 H HN 0.312 nan 8.280 nan 0.000 0.556 83 Q N 0.738 120.676 119.800 0.229 0.000 2.221 83 Q HA 0.403 4.743 4.340 0.001 0.000 0.242 83 Q C -0.108 176.011 176.000 0.198 0.000 0.940 83 Q CA -0.281 55.637 55.803 0.192 0.000 0.896 83 Q CB 2.386 31.199 28.738 0.124 0.000 1.226 83 Q HN 0.309 nan 8.270 nan 0.000 0.463 84 S N 1.691 117.514 115.700 0.205 0.000 2.600 84 S HA 0.662 5.133 4.470 0.001 0.000 0.300 84 S C -2.349 172.251 174.600 -0.002 0.000 1.087 84 S CA -1.145 57.130 58.200 0.125 0.000 0.965 84 S CB 1.962 65.305 63.200 0.239 0.000 1.089 84 S HN 0.439 nan 8.310 nan 0.000 0.496 85 P HA 0.559 nan 4.420 nan 0.000 0.279 85 P C -0.980 176.120 177.300 -0.333 0.000 1.276 85 P CA -0.601 62.150 63.100 -0.581 0.000 0.801 85 P CB 0.473 31.620 31.700 -0.921 0.000 1.127 86 I N -4.137 116.230 120.570 -0.339 0.000 3.074 86 I HA 0.582 4.752 4.170 0.001 0.000 0.310 86 I C -0.926 175.084 176.117 -0.179 0.000 1.153 86 I CA -1.301 59.853 61.300 -0.243 0.000 0.993 86 I CB 2.140 39.914 38.000 -0.376 0.000 1.237 86 I HN 0.026 nan 8.210 nan 0.000 0.443 87 D N 3.021 123.323 120.400 -0.163 0.000 2.277 87 D HA 0.441 5.082 4.640 0.001 0.000 0.249 87 D C -0.729 175.449 176.300 -0.203 0.000 1.134 87 D CA -0.081 53.834 54.000 -0.141 0.000 0.863 87 D CB 0.956 41.687 40.800 -0.116 0.000 1.143 87 D HN 0.506 nan 8.370 nan 0.000 0.458 88 I N 4.814 125.245 120.570 -0.232 0.000 2.297 88 I HA 0.153 4.324 4.170 0.001 0.000 0.291 88 I C -0.135 175.786 176.117 -0.328 0.000 1.033 88 I CA -0.591 60.485 61.300 -0.374 0.000 1.253 88 I CB 0.793 38.422 38.000 -0.618 0.000 1.396 88 I HN 0.267 nan 8.210 nan 0.000 0.476 89 L N 6.265 127.300 121.223 -0.313 0.000 2.261 89 L HA 0.155 4.496 4.340 0.001 0.000 0.289 89 L C 1.066 177.704 176.870 -0.387 0.000 1.059 89 L CA -0.096 54.523 54.840 -0.369 0.000 0.816 89 L CB 0.971 42.690 42.059 -0.567 0.000 1.191 89 L HN 0.598 nan 8.230 nan 0.000 0.431 90 D N 1.158 121.445 120.400 -0.188 0.000 2.178 90 D HA -0.237 4.403 4.640 0.001 0.000 0.201 90 D C 1.992 178.276 176.300 -0.027 0.000 0.980 90 D CA 1.340 55.334 54.000 -0.010 0.000 0.842 90 D CB 0.333 41.224 40.800 0.151 0.000 0.948 90 D HN 0.660 nan 8.370 nan 0.000 0.472 91 H N -2.024 116.998 119.070 -0.080 0.000 2.547 91 H HA 0.034 4.590 4.556 0.001 0.000 0.272 91 H C 0.880 176.205 175.328 -0.006 0.000 0.989 91 H CA 0.893 56.900 56.048 -0.069 0.000 1.214 91 H CB -0.592 29.094 29.762 -0.126 0.000 1.389 91 H HN 0.459 nan 8.280 nan 0.000 0.577 92 H N 0.255 119.079 119.070 -0.410 0.000 2.551 92 H HA 0.464 5.020 4.556 0.001 0.000 0.271 92 H C 0.711 175.963 175.328 -0.126 0.000 0.984 92 H CA -0.162 55.747 56.048 -0.232 0.000 1.164 92 H CB 0.667 30.251 29.762 -0.296 0.000 1.437 92 H HN 0.401 nan 8.280 nan 0.000 0.550 93 A N 1.452 124.283 122.820 0.017 0.000 2.316 93 A HA 0.337 4.657 4.320 0.001 0.000 0.284 93 A C 0.160 177.780 177.584 0.060 0.000 1.115 93 A CA -0.481 51.585 52.037 0.048 0.000 0.812 93 A CB 0.452 19.516 19.000 0.107 0.000 1.064 93 A HN 0.382 nan 8.150 nan 0.000 0.489 94 R N 1.364 121.896 120.500 0.053 0.000 2.308 94 R HA 0.487 4.828 4.340 0.001 0.000 0.305 94 R C -0.851 175.451 176.300 0.003 0.000 1.053 94 R CA -0.201 55.913 56.100 0.024 0.000 0.957 94 R CB 0.934 31.241 30.300 0.012 0.000 1.022 94 R HN 0.588 nan 8.270 nan 0.000 0.461 95 V N 4.127 124.030 119.914 -0.018 0.000 2.732 95 V HA 0.671 4.792 4.120 0.001 0.000 0.310 95 V C 0.548 176.593 176.094 -0.082 0.000 1.053 95 V CA 0.726 62.996 62.300 -0.051 0.000 0.957 95 V CB 1.534 33.336 31.823 -0.034 0.000 1.018 95 V HN 1.031 nan 8.190 nan 0.000 0.452 96 G N 4.040 112.768 108.800 -0.120 0.000 2.134 96 G HA2 -0.177 3.784 3.960 0.001 0.000 0.209 96 G HA3 -0.177 3.784 3.960 0.001 0.000 0.209 96 G C 0.270 175.062 174.900 -0.179 0.000 0.993 96 G CA 0.332 45.358 45.100 -0.123 0.000 0.669 96 G HN 0.761 nan 8.290 nan 0.000 0.519 97 D N 0.382 120.602 120.400 -0.300 0.000 2.310 97 D HA 0.074 4.715 4.640 0.001 0.000 0.212 97 D C 1.230 177.276 176.300 -0.425 0.000 0.965 97 D CA 1.216 54.944 54.000 -0.452 0.000 0.879 97 D CB -0.077 40.215 40.800 -0.846 0.000 0.921 97 D HN 0.787 nan 8.370 nan 0.000 0.510 98 E N -0.565 119.448 120.200 -0.313 0.000 2.271 98 E HA -0.235 4.115 4.350 0.001 0.000 0.223 98 E C -0.878 175.689 176.600 -0.056 0.000 1.223 98 E CA -0.128 56.187 56.400 -0.142 0.000 0.704 98 E CB -1.438 28.210 29.700 -0.086 0.000 1.194 98 E HN 0.440 nan 8.360 nan 0.000 0.375 99 Y N 0.328 120.635 120.300 0.012 0.000 2.357 99 Y HA 0.076 4.627 4.550 0.001 0.000 0.340 99 Y C 1.700 177.619 175.900 0.032 0.000 1.260 99 Y CA -0.619 57.501 58.100 0.033 0.000 1.425 99 Y CB 0.503 39.005 38.460 0.071 0.000 1.326 99 Y HN 0.201 nan 8.280 nan 0.000 0.580 100 Q N 1.554 121.482 119.800 0.213 0.000 2.421 100 Q HA -0.014 4.326 4.340 0.001 0.000 0.255 100 Q C -0.155 175.911 176.000 0.109 0.000 1.013 100 Q CA -0.340 55.532 55.803 0.115 0.000 0.895 100 Q CB 0.573 29.353 28.738 0.070 0.000 1.271 100 Q HN 0.572 nan 8.270 nan 0.000 0.460 101 E N 1.836 122.083 120.200 0.078 0.000 2.608 101 E HA -0.117 4.234 4.350 0.001 0.000 0.259 101 E C -0.844 175.779 176.600 0.039 0.000 0.951 101 E CA -0.311 56.131 56.400 0.071 0.000 0.945 101 E CB 0.399 30.125 29.700 0.043 0.000 0.916 101 E HN 0.342 nan 8.360 nan 0.000 0.477 102 L N 4.783 126.032 121.223 0.045 0.000 2.477 102 L HA 0.037 4.378 4.340 0.001 0.000 0.272 102 L C -0.649 176.180 176.870 -0.068 0.000 1.157 102 L CA 0.886 55.684 54.840 -0.069 0.000 0.889 102 L CB 0.552 42.530 42.059 -0.135 0.000 1.158 102 L HN 0.562 nan 8.230 nan 0.000 0.473 103 Q N 5.466 125.213 119.800 -0.088 0.000 2.331 103 Q HA 0.554 4.894 4.340 0.001 0.000 0.267 103 Q C -1.362 174.580 176.000 -0.096 0.000 1.006 103 Q CA -0.501 55.264 55.803 -0.063 0.000 0.818 103 Q CB 2.017 30.741 28.738 -0.022 0.000 1.276 103 Q HN 0.638 nan 8.270 nan 0.000 0.450 104 L N 2.598 123.744 121.223 -0.129 0.000 2.282 104 L HA 0.502 4.842 4.340 0.001 0.000 0.288 104 L C -0.639 176.300 176.870 0.114 0.000 1.033 104 L CA -0.785 53.940 54.840 -0.191 0.000 0.807 104 L CB 1.162 42.859 42.059 -0.602 0.000 1.209 104 L HN 0.445 nan 8.230 nan 0.000 0.423 105 D N 2.464 123.068 120.400 0.340 0.000 2.308 105 D HA 0.442 5.083 4.640 0.001 0.000 0.242 105 D C 0.940 177.570 176.300 0.551 0.000 1.059 105 D CA 0.339 54.571 54.000 0.387 0.000 0.830 105 D CB 2.122 43.146 40.800 0.373 0.000 1.161 105 D HN 0.795 nan 8.370 nan 0.000 0.494 106 G N 1.550 110.586 108.800 0.394 0.000 2.199 106 G HA2 -0.353 3.608 3.960 0.001 0.000 0.254 106 G HA3 -0.353 3.608 3.960 0.001 0.000 0.254 106 G C 0.925 176.077 174.900 0.421 0.000 0.982 106 G CA -0.189 45.083 45.100 0.287 0.000 0.632 106 G HN 0.448 nan 8.290 nan 0.000 0.529 107 F N 1.673 121.811 119.950 0.315 0.000 2.451 107 F HA 0.137 4.664 4.527 0.001 0.000 0.299 107 F C 2.098 178.018 175.800 0.200 0.000 1.101 107 F CA 1.443 59.622 58.000 0.298 0.000 1.436 107 F CB 0.094 39.196 39.000 0.169 0.000 1.074 107 F HN 0.159 nan 8.300 nan 0.000 0.553 108 D N -0.818 119.769 120.400 0.312 0.000 2.348 108 D HA -0.023 4.617 4.640 0.001 0.000 0.211 108 D C 0.254 176.633 176.300 0.131 0.000 0.998 108 D CA 0.299 54.412 54.000 0.188 0.000 0.873 108 D CB -0.232 40.652 40.800 0.140 0.000 0.925 108 D HN 0.162 nan 8.370 nan 0.000 0.524 109 N N 1.854 120.630 118.700 0.127 0.000 2.530 109 N HA 0.002 4.743 4.740 0.001 0.000 0.273 109 N C 0.320 175.845 175.510 0.025 0.000 1.173 109 N CA 0.029 53.109 53.050 0.050 0.000 0.967 109 N CB 1.242 39.725 38.487 -0.008 0.000 1.109 109 N HN 0.240 nan 8.380 nan 0.000 0.453 110 E N 0.780 120.969 120.200 -0.019 0.000 2.384 110 E HA 0.071 4.421 4.350 0.001 0.000 0.266 110 E C -0.306 176.203 176.600 -0.152 0.000 1.012 110 E CA -0.595 55.760 56.400 -0.074 0.000 0.901 110 E CB 0.599 30.271 29.700 -0.046 0.000 0.967 110 E HN 0.575 nan 8.360 nan 0.000 0.435 111 S N 3.084 118.590 115.700 -0.322 0.000 2.593 111 S HA 0.107 4.578 4.470 0.001 0.000 0.269 111 S C 0.276 174.748 174.600 -0.213 0.000 1.334 111 S CA -0.559 57.413 58.200 -0.379 0.000 1.015 111 S CB 1.461 64.085 63.200 -0.960 0.000 0.912 111 S HN 0.569 nan 8.310 nan 0.000 0.541 112 S N 0.795 116.417 115.700 -0.132 0.000 2.617 112 S HA 0.150 4.620 4.470 0.001 0.000 0.269 112 S C 1.314 175.906 174.600 -0.013 0.000 1.292 112 S CA -0.387 57.776 58.200 -0.062 0.000 1.010 112 S CB 0.143 63.322 63.200 -0.035 0.000 0.944 112 S HN 0.861 nan 8.310 nan 0.000 0.536 113 N N 2.219 120.903 118.700 -0.028 0.000 2.573 113 N HA -0.059 4.681 4.740 0.001 0.000 0.187 113 N C 0.772 176.254 175.510 -0.046 0.000 1.107 113 N CA 0.633 53.660 53.050 -0.037 0.000 0.918 113 N CB -0.299 38.119 38.487 -0.116 0.000 0.966 113 N HN 0.418 nan 8.380 nan 0.000 0.448 114 K N 0.300 120.722 120.400 0.038 0.000 2.228 114 K HA 0.129 4.450 4.320 0.001 0.000 0.202 114 K C 0.211 177.133 176.600 0.536 0.000 1.051 114 K CA 0.294 56.703 56.287 0.202 0.000 0.960 114 K CB -0.617 31.974 32.500 0.151 0.000 0.743 114 K HN 0.172 nan 8.250 nan 0.000 0.458 115 T N 2.675 117.460 114.554 0.385 0.000 2.934 115 T HA 0.079 4.429 4.350 0.001 0.000 0.306 115 T C -0.079 174.955 174.700 0.556 0.000 1.042 115 T CA 0.086 62.420 62.100 0.390 0.000 1.145 115 T CB 0.177 69.207 68.868 0.270 0.000 0.982 115 T HN 0.312 nan 8.240 nan 0.000 0.544 116 W N 2.621 124.032 121.300 0.185 0.000 3.047 116 W HA 0.712 5.373 4.660 0.001 0.000 0.341 116 W C -1.538 174.999 176.519 0.030 0.000 1.225 116 W CA -1.570 55.809 57.345 0.056 0.000 1.150 116 W CB 1.475 30.812 29.460 -0.205 0.000 1.470 116 W HN 0.579 nan 8.180 nan 0.000 0.578 117 M N 2.649 122.369 119.600 0.200 0.000 2.530 117 M HA 0.574 5.055 4.480 0.001 0.000 0.307 117 M C -1.541 174.849 176.300 0.149 0.000 1.161 117 M CA -0.440 54.884 55.300 0.040 0.000 0.903 117 M CB 2.862 35.475 32.600 0.021 0.000 1.711 117 M HN 0.563 nan 8.290 nan 0.000 0.451 118 K N 2.803 123.247 120.400 0.074 0.000 2.468 118 K HA 0.319 4.640 4.320 0.001 0.000 0.252 118 K C -1.476 175.201 176.600 0.127 0.000 0.932 118 K CA -0.738 55.644 56.287 0.159 0.000 0.794 118 K CB 1.490 34.136 32.500 0.244 0.000 1.241 118 K HN 0.770 nan 8.250 nan 0.000 0.428 119 N N 2.551 121.337 118.700 0.143 0.000 2.402 119 N HA 0.001 4.742 4.740 0.001 0.000 0.252 119 N C 0.369 176.022 175.510 0.238 0.000 1.118 119 N CA 0.112 53.273 53.050 0.184 0.000 0.945 119 N CB 1.271 39.866 38.487 0.180 0.000 1.147 119 N HN 0.725 nan 8.380 nan 0.000 0.495 120 T N 0.451 115.139 114.554 0.223 0.000 3.100 120 T HA 0.211 4.562 4.350 0.001 0.000 0.253 120 T C 1.269 176.120 174.700 0.252 0.000 1.118 120 T CA 0.633 62.863 62.100 0.218 0.000 1.058 120 T CB -0.130 68.825 68.868 0.146 0.000 0.953 120 T HN 0.577 nan 8.240 nan 0.000 0.515 121 G N 1.511 110.421 108.800 0.183 0.000 2.241 121 G HA2 -0.243 3.718 3.960 0.001 0.000 0.244 121 G HA3 -0.243 3.718 3.960 0.001 0.000 0.244 121 G C 1.024 175.867 174.900 -0.096 0.000 0.998 121 G CA 0.371 45.383 45.100 -0.147 0.000 0.621 121 G HN 0.495 nan 8.290 nan 0.000 0.519 122 K N -0.338 120.058 120.400 -0.006 0.000 2.399 122 K HA 0.331 4.652 4.320 0.001 0.000 0.196 122 K C 0.844 177.549 176.600 0.175 0.000 1.103 122 K CA 1.190 57.516 56.287 0.064 0.000 0.986 122 K CB 1.118 33.596 32.500 -0.035 0.000 0.952 122 K HN 0.516 nan 8.250 nan 0.000 0.541 123 T N -0.648 114.009 114.554 0.172 0.000 2.693 123 T HA 0.360 4.711 4.350 0.001 0.000 0.304 123 T C -1.746 173.160 174.700 0.344 0.000 1.471 123 T CA -0.519 61.711 62.100 0.217 0.000 0.993 123 T CB 1.387 70.351 68.868 0.160 0.000 1.554 123 T HN -0.264 nan 8.240 nan 0.000 0.496 124 V N 2.026 122.229 119.914 0.480 0.000 2.398 124 V HA 0.812 4.932 4.120 0.001 0.000 0.286 124 V C 0.329 176.619 176.094 0.325 0.000 1.026 124 V CA -0.398 62.099 62.300 0.329 0.000 0.868 124 V CB 0.810 32.757 31.823 0.207 0.000 0.982 124 V HN 1.068 nan 8.190 nan 0.000 0.443 125 A N 6.282 129.201 122.820 0.165 0.000 2.337 125 A HA 0.880 5.201 4.320 0.001 0.000 0.329 125 A C -0.743 176.818 177.584 -0.040 0.000 1.146 125 A CA -0.582 51.499 52.037 0.074 0.000 0.800 125 A CB 0.854 19.843 19.000 -0.018 0.000 1.220 125 A HN 0.763 nan 8.150 nan 0.000 0.472 126 I N 2.981 123.518 120.570 -0.055 0.000 2.339 126 I HA 0.218 4.389 4.170 0.001 0.000 0.290 126 I C -0.836 175.115 176.117 -0.276 0.000 0.994 126 I CA -0.646 60.567 61.300 -0.146 0.000 1.191 126 I CB 1.499 39.478 38.000 -0.035 0.000 1.343 126 I HN 0.356 nan 8.210 nan 0.000 0.458 127 L N 7.594 128.501 121.223 -0.527 0.000 2.268 127 L HA 0.398 4.738 4.340 0.001 0.000 0.289 127 L C -0.036 176.677 176.870 -0.260 0.000 1.064 127 L CA -0.274 54.246 54.840 -0.533 0.000 0.824 127 L CB 0.540 41.985 42.059 -1.024 0.000 1.202 127 L HN 0.473 nan 8.230 nan 0.000 0.433 128 L N 4.906 126.062 121.223 -0.111 0.000 2.360 128 L HA 0.199 4.540 4.340 0.001 0.000 0.276 128 L C 1.220 178.126 176.870 0.060 0.000 1.121 128 L CA -0.175 54.690 54.840 0.042 0.000 0.845 128 L CB 0.663 42.765 42.059 0.072 0.000 1.143 128 L HN 0.472 nan 8.230 nan 0.000 0.452 129 K N 1.233 121.690 120.400 0.096 0.000 2.358 129 K HA 0.249 4.570 4.320 0.001 0.000 0.200 129 K C -0.126 176.472 176.600 -0.004 0.000 1.030 129 K CA 0.138 56.474 56.287 0.081 0.000 1.097 129 K CB 0.334 32.923 32.500 0.149 0.000 0.862 129 K HN 0.551 nan 8.250 nan 0.000 0.534 130 D N 0.945 121.296 120.400 -0.082 0.000 2.385 130 D HA 0.151 4.792 4.640 0.001 0.000 0.254 130 D C -0.699 175.322 176.300 -0.465 0.000 1.053 130 D CA -0.389 53.427 54.000 -0.305 0.000 0.992 130 D CB 1.326 41.822 40.800 -0.506 0.000 1.145 130 D HN -0.143 nan 8.370 nan 0.000 0.523 131 D N 0.629 120.721 120.400 -0.513 0.000 2.313 131 D HA 0.249 4.890 4.640 0.001 0.000 0.239 131 D C -0.784 175.070 176.300 -0.744 0.000 1.142 131 D CA 0.157 53.845 54.000 -0.519 0.000 0.847 131 D CB 0.310 41.013 40.800 -0.162 0.000 1.082 131 D HN 0.176 nan 8.370 nan 0.000 0.480 132 Y N 1.521 121.512 120.300 -0.516 0.000 2.425 132 Y HA 0.536 5.086 4.550 0.001 0.000 0.344 132 Y C -0.396 175.317 175.900 -0.313 0.000 0.969 132 Y CA -1.006 56.916 58.100 -0.298 0.000 1.052 132 Y CB 1.338 39.530 38.460 -0.446 0.000 1.215 132 Y HN 0.157 nan 8.280 nan 0.000 0.451 133 F N 1.385 121.673 119.950 0.563 0.000 2.588 133 F HA 0.729 5.256 4.527 0.001 0.000 0.314 133 F C -0.698 175.323 175.800 0.368 0.000 1.069 133 F CA -1.236 57.013 58.000 0.416 0.000 0.931 133 F CB 1.950 41.073 39.000 0.205 0.000 1.260 133 F HN 0.233 nan 8.300 nan 0.000 0.465 134 V N 1.962 122.084 119.914 0.346 0.000 2.789 134 V HA 0.882 5.002 4.120 0.001 0.000 0.311 134 V C -0.968 175.134 176.094 0.013 0.000 1.073 134 V CA -0.167 62.134 62.300 0.002 0.000 0.921 134 V CB 2.016 33.592 31.823 -0.411 0.000 1.009 134 V HN 0.963 nan 8.190 nan 0.000 0.426 135 S N 3.924 119.598 115.700 -0.043 0.000 2.705 135 S HA 1.006 5.476 4.470 0.001 0.000 0.280 135 S C 0.093 174.642 174.600 -0.086 0.000 1.174 135 S CA 0.118 58.303 58.200 -0.024 0.000 0.823 135 S CB 1.158 64.367 63.200 0.015 0.000 1.162 135 S HN 2.635 nan 8.310 nan 0.000 0.487 136 G N 0.456 109.218 108.800 -0.063 0.000 2.642 136 G HA2 0.315 4.276 3.960 0.001 0.000 0.231 136 G HA3 0.315 4.276 3.960 0.001 0.000 0.231 136 G C 0.551 175.351 174.900 -0.166 0.000 1.338 136 G CA 0.897 45.955 45.100 -0.071 0.000 0.883 136 G HN 2.501 nan 8.290 nan 0.000 0.570 137 A N -1.596 121.140 122.820 -0.139 0.000 2.832 137 A HA 0.353 4.674 4.320 0.001 0.000 0.280 137 A C 2.415 179.589 177.584 -0.684 0.000 1.464 137 A CA 1.637 53.499 52.037 -0.291 0.000 0.804 137 A CB -1.605 17.101 19.000 -0.490 0.000 1.020 137 A HN 3.320 nan 8.150 nan 0.000 0.563 138 G N -2.617 105.867 108.800 -0.527 0.000 2.168 138 G HA2 -0.247 3.713 3.960 0.001 0.000 0.257 138 G HA3 -0.247 3.713 3.960 0.001 0.000 0.257 138 G C 0.164 174.889 174.900 -0.292 0.000 0.997 138 G CA 0.588 45.397 45.100 -0.484 0.000 0.708 138 G HN 1.473 nan 8.290 nan 0.000 0.520 139 L N 0.752 121.826 121.223 -0.249 0.000 2.439 139 L HA 0.341 4.682 4.340 0.001 0.000 0.269 139 L C -1.307 175.587 176.870 0.041 0.000 1.179 139 L CA -1.675 53.068 54.840 -0.161 0.000 0.828 139 L CB 0.632 42.566 42.059 -0.208 0.000 1.106 139 L HN -0.046 nan 8.230 nan 0.000 0.467 140 P HA 0.273 nan 4.420 nan 0.000 0.231 140 P C 0.046 177.499 177.300 0.255 0.000 1.811 140 P CA 0.084 63.300 63.100 0.193 0.000 1.051 140 P CB 0.419 32.232 31.700 0.189 0.000 1.951 141 G N 0.755 109.663 108.800 0.179 0.000 2.343 141 G HA2 -0.056 3.904 3.960 0.001 0.000 0.562 141 G HA3 -0.056 3.904 3.960 0.001 0.000 0.562 141 G C -1.585 173.357 174.900 0.070 0.000 1.269 141 G CA -1.140 43.976 45.100 0.027 0.000 1.011 141 G HN 0.585 nan 8.290 nan 0.000 0.498 142 R N -0.383 120.065 120.500 -0.087 0.000 2.255 142 R HA 0.684 5.024 4.340 0.001 0.000 0.326 142 R C -1.096 175.166 176.300 -0.064 0.000 0.986 142 R CA -0.615 55.494 56.100 0.014 0.000 0.847 142 R CB 0.351 30.627 30.300 -0.039 0.000 1.111 142 R HN 0.301 nan 8.270 nan 0.000 0.452 143 F N 2.741 122.742 119.950 0.086 0.000 2.450 143 F HA 0.400 4.927 4.527 0.001 0.000 0.332 143 F C 0.362 176.338 175.800 0.294 0.000 1.093 143 F CA -0.542 57.532 58.000 0.123 0.000 1.003 143 F CB 1.772 40.775 39.000 0.006 0.000 1.151 143 F HN 0.331 nan 8.300 nan 0.000 0.474 144 K N 2.023 122.581 120.400 0.263 0.000 2.182 144 K HA 0.779 5.100 4.320 0.001 0.000 0.262 144 K C -0.777 175.886 176.600 0.106 0.000 0.957 144 K CA -0.709 55.580 56.287 0.004 0.000 0.842 144 K CB 1.342 33.625 32.500 -0.361 0.000 1.099 144 K HN 0.751 nan 8.250 nan 0.000 0.438 145 A N 2.891 125.710 122.820 -0.001 0.000 2.401 145 A HA 0.113 4.434 4.320 0.001 0.000 0.259 145 A C 0.516 178.001 177.584 -0.165 0.000 1.103 145 A CA -0.133 51.678 52.037 -0.376 0.000 0.789 145 A CB 0.803 19.517 19.000 -0.477 0.000 1.035 145 A HN 1.006 nan 8.150 nan 0.000 0.491 146 E N 1.589 121.650 120.200 -0.231 0.000 2.228 146 E HA 0.166 4.517 4.350 0.001 0.000 0.197 146 E C 0.335 176.770 176.600 -0.275 0.000 0.909 146 E CA 1.260 57.551 56.400 -0.181 0.000 0.911 146 E CB 0.131 29.592 29.700 -0.398 0.000 0.887 146 E HN 0.736 nan 8.360 nan 0.000 0.481 147 K N -1.372 118.823 120.400 -0.342 0.000 2.615 147 K HA 0.556 4.876 4.320 0.001 0.000 0.291 147 K C -1.568 174.925 176.600 -0.177 0.000 1.017 147 K CA -0.989 55.145 56.287 -0.256 0.000 0.882 147 K CB 1.818 34.150 32.500 -0.280 0.000 1.522 147 K HN -0.108 nan 8.250 nan 0.000 0.412 148 V N 0.875 120.704 119.914 -0.141 0.000 2.656 148 V HA 0.466 4.586 4.120 0.001 0.000 0.307 148 V C -0.856 175.179 176.094 -0.099 0.000 1.051 148 V CA -0.658 61.537 62.300 -0.176 0.000 0.893 148 V CB 1.575 33.245 31.823 -0.254 0.000 0.999 148 V HN 0.808 nan 8.190 nan 0.000 0.426 149 E N 2.575 122.716 120.200 -0.098 0.000 2.336 149 E HA 0.707 5.057 4.350 0.001 0.000 0.267 149 E C -1.835 174.635 176.600 -0.217 0.000 0.906 149 E CA -0.626 55.789 56.400 0.024 0.000 0.781 149 E CB 2.920 32.773 29.700 0.255 0.000 1.261 149 E HN 0.493 nan 8.360 nan 0.000 0.436 150 F N 0.553 120.565 119.950 0.103 0.000 2.563 150 F HA 0.415 4.942 4.527 0.001 0.000 0.316 150 F C 0.053 175.774 175.800 -0.131 0.000 1.076 150 F CA -0.691 57.409 58.000 0.167 0.000 0.921 150 F CB 1.634 40.885 39.000 0.418 0.000 1.209 150 F HN 0.271 nan 8.300 nan 0.000 0.462 151 H N 1.063 120.417 119.070 0.474 0.000 2.679 151 H HA 0.379 4.935 4.556 0.001 0.000 0.360 151 H C -1.362 174.147 175.328 0.300 0.000 1.105 151 H CA -0.964 55.209 56.048 0.208 0.000 1.196 151 H CB 2.164 32.044 29.762 0.197 0.000 1.636 151 H HN 0.851 nan 8.280 nan 0.000 0.531 152 W N 1.455 122.878 121.300 0.205 0.000 3.003 152 W HA 0.671 5.331 4.660 0.001 0.000 0.362 152 W C -0.282 176.414 176.519 0.295 0.000 1.213 152 W CA -1.100 56.316 57.345 0.118 0.000 1.157 152 W CB 0.242 29.614 29.460 -0.146 0.000 1.493 152 W HN 0.650 nan 8.180 nan 0.000 0.589 153 G N -0.862 108.303 108.800 0.608 0.000 2.975 153 G HA2 0.181 4.142 3.960 0.001 0.000 0.159 153 G HA3 0.181 4.142 3.960 0.001 0.000 0.159 153 G C -0.087 175.109 174.900 0.493 0.000 1.525 153 G CA 0.484 45.880 45.100 0.494 0.000 1.075 153 G HN 0.809 nan 8.290 nan 0.000 0.574 154 H N -1.186 117.947 119.070 0.105 0.000 2.258 154 H HA 0.244 4.800 4.556 0.001 0.000 0.250 154 H C 0.153 175.055 175.328 -0.710 0.000 0.908 154 H CA 1.173 57.140 56.048 -0.135 0.000 1.096 154 H CB 0.966 30.694 29.762 -0.057 0.000 1.422 154 H HN 0.531 nan 8.280 nan 0.000 0.469 155 S N -0.129 115.228 115.700 -0.572 0.000 2.552 155 S HA 0.218 4.688 4.470 0.001 0.000 0.272 155 S C -0.456 174.008 174.600 -0.227 0.000 1.150 155 S CA -0.254 57.491 58.200 -0.759 0.000 0.849 155 S CB 1.766 64.811 63.200 -0.259 0.000 1.113 155 S HN 0.419 nan 8.310 nan 0.000 0.458 156 N N 0.531 119.245 118.700 0.024 0.000 2.735 156 N HA -0.146 4.594 4.740 0.001 0.000 0.248 156 N C 0.911 176.658 175.510 0.396 0.000 1.083 156 N CA 2.353 55.543 53.050 0.234 0.000 0.703 156 N CB -1.402 37.127 38.487 0.069 0.000 1.005 156 N HN 2.361 nan 8.380 nan 0.000 0.550 157 G N -1.753 107.329 108.800 0.470 0.000 2.143 157 G HA2 -0.291 3.669 3.960 0.001 0.000 0.248 157 G HA3 -0.291 3.669 3.960 0.001 0.000 0.248 157 G C 0.182 175.218 174.900 0.227 0.000 0.991 157 G CA 1.150 46.456 45.100 0.342 0.000 0.689 157 G HN 1.713 nan 8.290 nan 0.000 0.522 158 S N -0.172 115.647 115.700 0.199 0.000 2.576 158 S HA 0.624 5.095 4.470 0.001 0.000 0.272 158 S C 0.981 175.653 174.600 0.120 0.000 1.352 158 S CA 0.464 58.739 58.200 0.125 0.000 1.021 158 S CB 1.554 64.815 63.200 0.102 0.000 0.887 158 S HN 1.991 nan 8.310 nan 0.000 0.542 159 A N 1.540 124.378 122.820 0.030 0.000 2.566 159 A HA 0.478 4.799 4.320 0.001 0.000 0.245 159 A C 1.171 178.697 177.584 -0.096 0.000 1.056 159 A CA 0.051 52.049 52.037 -0.066 0.000 0.757 159 A CB -0.795 18.108 19.000 -0.161 0.000 0.979 159 A HN 1.429 nan 8.150 nan 0.000 0.508 160 G N 1.179 109.933 108.800 -0.077 0.000 2.989 160 G HA2 0.296 4.256 3.960 0.001 0.000 0.221 160 G HA3 0.296 4.256 3.960 0.001 0.000 0.221 160 G C 0.623 175.470 174.900 -0.088 0.000 1.050 160 G CA 0.731 45.816 45.100 -0.024 0.000 0.913 160 G HN 1.135 nan 8.290 nan 0.000 0.587 161 S N 0.107 115.781 115.700 -0.043 0.000 2.593 161 S HA 0.335 4.806 4.470 0.001 0.000 0.269 161 S C 0.746 175.311 174.600 -0.058 0.000 1.334 161 S CA -0.172 58.112 58.200 0.140 0.000 1.015 161 S CB 1.986 65.443 63.200 0.429 0.000 0.912 161 S HN 0.254 nan 8.310 nan 0.000 0.541 162 E N 0.847 121.069 120.200 0.035 0.000 2.042 162 E HA -0.006 4.345 4.350 0.001 0.000 0.189 162 E C 0.020 176.518 176.600 -0.170 0.000 0.974 162 E CA 0.762 57.086 56.400 -0.126 0.000 0.806 162 E CB -0.192 29.353 29.700 -0.259 0.000 0.769 162 E HN 0.763 nan 8.360 nan 0.000 0.451 163 H N 0.337 119.446 119.070 0.065 0.000 2.546 163 H HA 0.190 4.746 4.556 0.001 0.000 0.365 163 H C 0.092 175.533 175.328 0.188 0.000 1.220 163 H CA 0.049 56.156 56.048 0.097 0.000 1.386 163 H CB 1.074 30.911 29.762 0.125 0.000 1.510 163 H HN 0.009 nan 8.280 nan 0.000 0.591 164 S N -0.063 115.754 115.700 0.195 0.000 2.618 164 S HA 0.670 5.141 4.470 0.001 0.000 0.277 164 S C -1.369 173.253 174.600 0.037 0.000 1.138 164 S CA -0.969 57.255 58.200 0.040 0.000 0.844 164 S CB 1.478 64.630 63.200 -0.080 0.000 1.127 164 S HN 0.323 nan 8.310 nan 0.000 0.474 165 V N 2.447 122.354 119.914 -0.011 0.000 2.483 165 V HA 0.493 4.614 4.120 0.001 0.000 0.297 165 V C -0.549 175.521 176.094 -0.041 0.000 1.027 165 V CA -0.822 61.479 62.300 0.001 0.000 0.855 165 V CB 0.865 32.782 31.823 0.156 0.000 0.995 165 V HN 1.022 nan 8.190 nan 0.000 0.424 166 N N 4.004 122.664 118.700 -0.067 0.000 2.721 166 N HA -0.218 4.523 4.740 0.001 0.000 0.249 166 N C 1.211 176.677 175.510 -0.073 0.000 1.072 166 N CA 1.672 54.691 53.050 -0.052 0.000 0.710 166 N CB -1.113 37.368 38.487 -0.010 0.000 0.993 166 N HN 1.559 nan 8.380 nan 0.000 0.547 167 G N -0.795 107.948 108.800 -0.094 0.000 2.205 167 G HA2 -0.399 3.561 3.960 0.001 0.000 0.261 167 G HA3 -0.399 3.561 3.960 0.001 0.000 0.261 167 G C 0.101 174.908 174.900 -0.156 0.000 0.980 167 G CA 0.629 45.664 45.100 -0.108 0.000 0.632 167 G HN 0.745 nan 8.290 nan 0.000 0.533 168 R N 0.822 121.204 120.500 -0.197 0.000 2.234 168 R HA 0.629 4.969 4.340 0.001 0.000 0.324 168 R C 0.630 176.643 176.300 -0.480 0.000 1.054 168 R CA -0.540 55.355 56.100 -0.342 0.000 0.912 168 R CB 0.376 30.442 30.300 -0.389 0.000 1.030 168 R HN 0.373 nan 8.270 nan 0.000 0.455 169 R N 2.995 123.201 120.500 -0.491 0.000 2.691 169 R HA 0.445 4.785 4.340 0.001 0.000 0.259 169 R C -0.847 175.035 176.300 -0.698 0.000 1.048 169 R CA -0.550 55.282 56.100 -0.445 0.000 1.086 169 R CB 1.012 31.150 30.300 -0.269 0.000 1.166 169 R HN 0.388 nan 8.270 nan 0.000 0.526 170 F N 0.146 119.984 119.950 -0.186 0.000 2.611 170 F HA 0.371 4.899 4.527 0.001 0.000 0.324 170 F C -1.350 174.470 175.800 0.032 0.000 1.061 170 F CA -2.188 55.769 58.000 -0.072 0.000 0.954 170 F CB 1.538 40.512 39.000 -0.043 0.000 1.301 170 F HN 0.352 nan 8.300 nan 0.000 0.482 171 P HA -0.004 nan 4.420 nan 0.000 0.225 171 P C -0.234 177.190 177.300 0.207 0.000 1.156 171 P CA 1.068 64.286 63.100 0.197 0.000 0.787 171 P CB 0.855 32.646 31.700 0.151 0.000 0.802 172 V N -0.501 119.570 119.914 0.262 0.000 2.932 172 V HA 0.334 4.455 4.120 0.001 0.000 0.307 172 V C -0.580 175.781 176.094 0.445 0.000 1.147 172 V CA -0.848 61.575 62.300 0.205 0.000 0.951 172 V CB 3.031 34.734 31.823 -0.200 0.000 1.031 172 V HN -0.103 nan 8.190 nan 0.000 0.426 173 E N 3.639 124.099 120.200 0.434 0.000 2.210 173 E HA 0.635 4.986 4.350 0.001 0.000 0.266 173 E C -1.153 175.676 176.600 0.382 0.000 0.883 173 E CA -0.690 55.971 56.400 0.436 0.000 0.761 173 E CB 1.953 31.887 29.700 0.391 0.000 1.156 173 E HN 0.749 nan 8.360 nan 0.000 0.412 174 M N 3.890 123.671 119.600 0.301 0.000 2.268 174 M HA 0.314 4.794 4.480 0.001 0.000 0.344 174 M C -1.387 174.889 176.300 -0.041 0.000 1.106 174 M CA -0.333 54.958 55.300 -0.014 0.000 1.010 174 M CB 1.305 33.948 32.600 0.072 0.000 1.649 174 M HN 0.515 nan 8.290 nan 0.000 0.443 175 Q N 4.995 124.724 119.800 -0.118 0.000 2.340 175 Q HA 0.604 4.944 4.340 0.001 0.000 0.268 175 Q C -1.400 174.359 176.000 -0.401 0.000 1.031 175 Q CA -0.523 55.179 55.803 -0.168 0.000 0.804 175 Q CB 2.859 31.587 28.738 -0.016 0.000 1.286 175 Q HN 0.721 nan 8.270 nan 0.000 0.448 176 I N 2.579 122.886 120.570 -0.439 0.000 2.378 176 I HA 0.398 4.568 4.170 0.001 0.000 0.291 176 I C -0.885 174.836 176.117 -0.660 0.000 0.992 176 I CA -0.642 60.383 61.300 -0.459 0.000 1.154 176 I CB 0.812 38.651 38.000 -0.268 0.000 1.315 176 I HN 0.434 nan 8.210 nan 0.000 0.448 177 F N 5.532 125.240 119.950 -0.404 0.000 2.422 177 F HA 0.597 5.124 4.527 0.001 0.000 0.333 177 F C -0.267 175.305 175.800 -0.380 0.000 1.095 177 F CA -0.422 57.416 58.000 -0.270 0.000 1.038 177 F CB 1.200 40.011 39.000 -0.314 0.000 1.156 177 F HN 0.169 nan 8.300 nan 0.000 0.483 178 F N 1.489 121.611 119.950 0.287 0.000 2.588 178 F HA 0.574 5.101 4.527 0.001 0.000 0.314 178 F C -0.662 175.561 175.800 0.704 0.000 1.069 178 F CA -1.256 56.967 58.000 0.371 0.000 0.931 178 F CB 1.847 40.987 39.000 0.232 0.000 1.260 178 F HN 0.447 nan 8.300 nan 0.000 0.465 179 Y N -0.579 120.167 120.300 0.743 0.000 2.605 179 Y HA 0.576 5.126 4.550 0.001 0.000 0.343 179 Y C -1.131 174.990 175.900 0.367 0.000 1.036 179 Y CA -1.513 56.950 58.100 0.604 0.000 1.065 179 Y CB 1.126 39.853 38.460 0.445 0.000 1.288 179 Y HN 0.503 nan 8.280 nan 0.000 0.481 180 N N 3.321 122.100 118.700 0.131 0.000 2.437 180 N HA 0.292 5.032 4.740 0.001 0.000 0.243 180 N C -2.058 173.459 175.510 0.013 0.000 1.041 180 N CA -2.798 50.068 53.050 -0.308 0.000 0.940 180 N CB 1.134 39.339 38.487 -0.471 0.000 1.133 180 N HN 0.518 nan 8.380 nan 0.000 0.506 181 P HA -0.001 nan 4.420 nan 0.000 0.230 181 P C 0.095 177.430 177.300 0.057 0.000 1.158 181 P CA 0.731 63.886 63.100 0.091 0.000 0.769 181 P CB 0.576 32.305 31.700 0.048 0.000 0.807 182 D N -0.277 120.091 120.400 -0.053 0.000 2.347 182 D HA -0.052 4.588 4.640 0.001 0.000 0.213 182 D C 0.876 177.080 176.300 -0.161 0.000 0.985 182 D CA 0.780 54.726 54.000 -0.090 0.000 0.879 182 D CB 0.030 40.763 40.800 -0.112 0.000 0.919 182 D HN 0.152 nan 8.370 nan 0.000 0.526 183 D N -1.069 119.188 120.400 -0.238 0.000 2.379 183 D HA 0.096 4.737 4.640 0.001 0.000 0.218 183 D C 0.028 175.789 176.300 -0.899 0.000 1.006 183 D CA 0.415 54.032 54.000 -0.638 0.000 0.893 183 D CB 0.540 40.828 40.800 -0.854 0.000 1.019 183 D HN 0.100 nan 8.370 nan 0.000 0.503 184 F N -0.087 119.929 119.950 0.110 0.000 2.588 184 F HA 0.228 4.755 4.527 0.001 0.000 0.310 184 F C 1.052 176.955 175.800 0.171 0.000 1.082 184 F CA -1.162 56.904 58.000 0.111 0.000 0.929 184 F CB 1.499 40.549 39.000 0.083 0.000 1.254 184 F HN -0.389 nan 8.300 nan 0.000 0.455 185 D N 0.542 121.111 120.400 0.283 0.000 2.219 185 D HA -0.057 4.584 4.640 0.001 0.000 0.205 185 D C 0.302 176.710 176.300 0.180 0.000 0.970 185 D CA 1.326 55.452 54.000 0.211 0.000 0.851 185 D CB 0.365 41.241 40.800 0.127 0.000 0.943 185 D HN 0.470 nan 8.370 nan 0.000 0.488 186 S N -2.422 113.287 115.700 0.015 0.000 2.588 186 S HA 0.236 4.706 4.470 0.001 0.000 0.269 186 S C 0.350 174.505 174.600 -0.741 0.000 1.157 186 S CA -0.802 57.163 58.200 -0.392 0.000 0.824 186 S CB 0.243 63.352 63.200 -0.152 0.000 1.126 186 S HN -0.061 nan 8.310 nan 0.000 0.464 187 F N 1.854 121.140 119.950 -1.107 0.000 2.102 187 F HA -0.026 4.502 4.527 0.001 0.000 0.298 187 F C 2.382 177.958 175.800 -0.373 0.000 1.105 187 F CA 2.093 59.680 58.000 -0.689 0.000 1.239 187 F CB -0.471 38.298 39.000 -0.385 0.000 0.991 187 F HN 0.665 nan 8.300 nan 0.000 0.474 188 Q N -0.088 119.603 119.800 -0.182 0.000 2.096 188 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 188 Q C 2.223 178.049 176.000 -0.290 0.000 0.982 188 Q CA 2.575 58.264 55.803 -0.190 0.000 0.850 188 Q CB -1.286 27.413 28.738 -0.066 0.000 0.901 188 Q HN 0.348 nan 8.270 nan 0.000 0.422 189 T N 0.492 114.884 114.554 -0.272 0.000 2.821 189 T HA -0.108 4.242 4.350 0.001 0.000 0.267 189 T C 1.832 176.184 174.700 -0.579 0.000 1.046 189 T CA 1.189 63.133 62.100 -0.260 0.000 1.139 189 T CB -0.443 68.382 68.868 -0.072 0.000 0.871 189 T HN 0.424 nan 8.240 nan 0.000 0.454 190 A N 1.814 124.082 122.820 -0.921 0.000 1.883 190 A HA -0.069 4.252 4.320 0.001 0.000 0.217 190 A C 2.254 179.349 177.584 -0.815 0.000 1.186 190 A CA 1.161 52.333 52.037 -1.442 0.000 0.624 190 A CB -0.701 17.731 19.000 -0.948 0.000 0.822 190 A HN 0.384 nan 8.150 nan 0.000 0.444 191 I N 0.978 121.134 120.570 -0.689 0.000 2.099 191 I HA -0.250 3.921 4.170 0.001 0.000 0.239 191 I C 2.951 178.877 176.117 -0.319 0.000 1.066 191 I CA 2.232 63.236 61.300 -0.493 0.000 1.324 191 I CB -1.558 36.148 38.000 -0.490 0.000 1.037 191 I HN 0.560 nan 8.210 nan 0.000 0.401 192 S N 0.634 116.166 115.700 -0.280 0.000 2.400 192 S HA -0.162 4.309 4.470 0.001 0.000 0.232 192 S C 1.549 176.066 174.600 -0.139 0.000 1.025 192 S CA 1.011 59.108 58.200 -0.171 0.000 0.993 192 S CB -0.384 62.739 63.200 -0.129 0.000 0.808 192 S HN 0.418 nan 8.310 nan 0.000 0.478 193 E N 1.565 121.652 120.200 -0.189 0.000 2.502 193 E HA 0.120 4.470 4.350 0.001 0.000 0.194 193 E C 0.065 176.630 176.600 -0.057 0.000 1.062 193 E CA -0.068 56.285 56.400 -0.078 0.000 0.867 193 E CB -0.822 28.895 29.700 0.029 0.000 0.888 193 E HN 0.714 nan 8.360 nan 0.000 0.510 194 N N 1.394 120.021 118.700 -0.121 0.000 2.727 194 N HA -0.197 4.544 4.740 0.001 0.000 0.249 194 N C -0.318 175.180 175.510 -0.020 0.000 1.048 194 N CA 0.233 53.238 53.050 -0.074 0.000 0.714 194 N CB -0.346 38.122 38.487 -0.031 0.000 0.959 194 N HN 0.097 nan 8.380 nan 0.000 0.544 195 R N 0.318 120.791 120.500 -0.045 0.000 2.691 195 R HA 0.429 4.770 4.340 0.001 0.000 0.259 195 R C 0.613 176.964 176.300 0.085 0.000 1.048 195 R CA -0.937 55.230 56.100 0.112 0.000 1.086 195 R CB 0.893 31.456 30.300 0.438 0.000 1.166 195 R HN 0.050 nan 8.270 nan 0.000 0.526 196 I N 3.734 124.412 120.570 0.180 0.000 2.668 196 I HA 0.008 4.179 4.170 0.001 0.000 0.285 196 I C 0.821 177.107 176.117 0.282 0.000 1.168 196 I CA 0.596 62.006 61.300 0.183 0.000 1.424 196 I CB -0.714 37.422 38.000 0.227 0.000 1.377 196 I HN 0.490 nan 8.210 nan 0.000 0.560 197 I N 3.025 123.682 120.570 0.144 0.000 2.910 197 I HA 0.937 5.107 4.170 0.001 0.000 0.310 197 I C 0.270 176.343 176.117 -0.073 0.000 1.043 197 I CA -0.792 60.641 61.300 0.221 0.000 1.053 197 I CB 2.120 40.220 38.000 0.167 0.000 1.242 197 I HN 0.465 nan 8.210 nan 0.000 0.452 198 G N 1.420 110.145 108.800 -0.125 0.000 2.432 198 G HA2 0.806 4.766 3.960 0.001 0.000 0.331 198 G HA3 0.806 4.766 3.960 0.001 0.000 0.331 198 G C -1.457 173.326 174.900 -0.196 0.000 1.170 198 G CA -0.744 44.080 45.100 -0.460 0.000 0.943 198 G HN 1.069 nan 8.290 nan 0.000 0.483 199 A N 1.136 123.657 122.820 -0.498 0.000 2.520 199 A HA 0.764 5.085 4.320 0.001 0.000 0.298 199 A C -0.626 176.715 177.584 -0.405 0.000 1.051 199 A CA -0.590 51.079 52.037 -0.612 0.000 0.690 199 A CB 1.471 19.576 19.000 -1.491 0.000 1.281 199 A HN 0.631 nan 8.150 nan 0.000 0.402 200 M N 1.510 121.025 119.600 -0.142 0.000 2.436 200 M HA 0.646 5.127 4.480 0.001 0.000 0.331 200 M C 0.014 176.360 176.300 0.077 0.000 1.135 200 M CA -0.370 54.929 55.300 -0.001 0.000 0.987 200 M CB 2.171 34.878 32.600 0.179 0.000 1.687 200 M HN 0.903 nan 8.290 nan 0.000 0.445 201 A N 3.547 126.412 122.820 0.076 0.000 2.331 201 A HA 0.859 5.179 4.320 0.001 0.000 0.320 201 A C -1.175 176.302 177.584 -0.179 0.000 1.138 201 A CA -0.566 51.447 52.037 -0.041 0.000 0.790 201 A CB 0.685 19.558 19.000 -0.212 0.000 1.206 201 A HN 0.694 nan 8.150 nan 0.000 0.470 202 I N 2.259 122.708 120.570 -0.202 0.000 2.466 202 I HA 0.481 4.652 4.170 0.001 0.000 0.289 202 I C -0.959 174.959 176.117 -0.332 0.000 1.026 202 I CA -0.081 61.062 61.300 -0.262 0.000 1.078 202 I CB 1.479 39.365 38.000 -0.189 0.000 1.249 202 I HN 0.510 nan 8.210 nan 0.000 0.429 203 F N 5.252 125.042 119.950 -0.268 0.000 2.379 203 F HA 0.576 5.104 4.527 0.001 0.000 0.332 203 F C -0.123 175.408 175.800 -0.450 0.000 1.096 203 F CA -0.457 57.340 58.000 -0.337 0.000 1.105 203 F CB 0.685 39.098 39.000 -0.978 0.000 1.189 203 F HN 0.115 nan 8.300 nan 0.000 0.515 204 F N 0.785 120.812 119.950 0.128 0.000 2.492 204 F HA 0.524 5.052 4.527 0.001 0.000 0.327 204 F C -0.123 175.769 175.800 0.154 0.000 1.079 204 F CA -0.826 57.230 58.000 0.094 0.000 0.967 204 F CB 1.805 40.851 39.000 0.076 0.000 1.169 204 F HN 0.334 nan 8.300 nan 0.000 0.472 205 Q N 1.940 121.895 119.800 0.258 0.000 2.372 205 Q HA 0.631 4.972 4.340 0.001 0.000 0.273 205 Q C -1.283 174.776 176.000 0.098 0.000 1.078 205 Q CA -1.100 54.838 55.803 0.225 0.000 0.806 205 Q CB 2.516 31.388 28.738 0.222 0.000 1.332 205 Q HN 0.665 nan 8.270 nan 0.000 0.435 206 V N 0.895 120.803 119.914 -0.010 0.000 2.843 206 V HA 0.623 4.743 4.120 0.001 0.000 0.305 206 V C -0.287 175.773 176.094 -0.058 0.000 1.065 206 V CA 0.037 62.237 62.300 -0.166 0.000 1.116 206 V CB 1.235 32.714 31.823 -0.573 0.000 0.968 206 V HN 0.690 nan 8.190 nan 0.000 0.487 207 S N 2.916 118.593 115.700 -0.038 0.000 2.564 207 S HA 0.693 5.164 4.470 0.001 0.000 0.274 207 S C -2.164 172.476 174.600 0.066 0.000 1.124 207 S CA -1.034 57.185 58.200 0.032 0.000 0.869 207 S CB 2.065 65.291 63.200 0.044 0.000 1.105 207 S HN 0.666 nan 8.310 nan 0.000 0.472 208 P HA 0.046 nan 4.420 nan 0.000 0.223 208 P C -0.099 177.257 177.300 0.095 0.000 1.151 208 P CA 0.757 63.921 63.100 0.108 0.000 0.787 208 P CB 0.012 31.762 31.700 0.083 0.000 0.788 209 R N -0.814 119.731 120.500 0.075 0.000 2.778 209 R HA 0.399 4.739 4.340 0.001 0.000 0.277 209 R C -0.974 175.368 176.300 0.071 0.000 0.977 209 R CA -0.893 55.247 56.100 0.067 0.000 0.950 209 R CB 0.755 31.085 30.300 0.051 0.000 1.165 209 R HN -0.269 nan 8.270 nan 0.000 0.474 210 D N 1.556 122.000 120.400 0.074 0.000 2.472 210 D HA -0.063 4.578 4.640 0.001 0.000 0.237 210 D C -0.381 175.956 176.300 0.062 0.000 1.141 210 D CA 0.449 54.494 54.000 0.075 0.000 0.875 210 D CB 0.471 41.318 40.800 0.079 0.000 1.192 210 D HN 0.410 nan 8.370 nan 0.000 0.450 211 N N 0.608 119.347 118.700 0.065 0.000 2.415 211 N HA -0.036 4.704 4.740 0.001 0.000 0.246 211 N C 0.892 176.438 175.510 0.061 0.000 1.078 211 N CA -0.157 52.935 53.050 0.070 0.000 0.942 211 N CB 0.669 39.217 38.487 0.101 0.000 1.140 211 N HN 0.230 nan 8.380 nan 0.000 0.501 212 S N 3.139 118.871 115.700 0.054 0.000 2.419 212 S HA -0.152 4.319 4.470 0.001 0.000 0.233 212 S C 1.830 176.465 174.600 0.058 0.000 1.016 212 S CA 0.898 59.127 58.200 0.048 0.000 0.974 212 S CB -0.294 62.931 63.200 0.041 0.000 0.786 212 S HN 0.540 nan 8.310 nan 0.000 0.492 213 A N 1.771 124.634 122.820 0.071 0.000 2.019 213 A HA 0.178 4.498 4.320 0.001 0.000 0.219 213 A C 2.177 179.816 177.584 0.091 0.000 1.164 213 A CA 1.260 53.352 52.037 0.090 0.000 0.644 213 A CB -0.713 18.345 19.000 0.095 0.000 0.805 213 A HN 0.620 nan 8.150 nan 0.000 0.449 214 L N -0.830 120.436 121.223 0.072 0.000 2.558 214 L HA -0.026 4.314 4.340 0.001 0.000 0.225 214 L C 1.365 178.226 176.870 -0.015 0.000 1.128 214 L CA 0.164 55.021 54.840 0.029 0.000 0.868 214 L CB -0.535 41.538 42.059 0.023 0.000 1.006 214 L HN 0.181 nan 8.230 nan 0.000 0.454 215 D N 1.190 121.599 120.400 0.015 0.000 2.133 215 D HA -0.172 4.469 4.640 0.001 0.000 0.192 215 D C -0.439 175.873 176.300 0.020 0.000 1.001 215 D CA 1.573 55.578 54.000 0.007 0.000 0.844 215 D CB -1.283 39.527 40.800 0.017 0.000 0.944 215 D HN 0.268 nan 8.370 nan 0.000 0.447 216 P HA -0.046 nan 4.420 nan 0.000 0.219 216 P C 1.515 178.828 177.300 0.021 0.000 1.150 216 P CA 0.648 63.813 63.100 0.109 0.000 0.814 216 P CB 0.100 31.932 31.700 0.220 0.000 0.787 217 I N -0.953 119.553 120.570 -0.106 0.000 2.233 217 I HA -0.151 4.020 4.170 0.001 0.000 0.243 217 I C 2.194 178.106 176.117 -0.342 0.000 1.093 217 I CA 1.203 62.348 61.300 -0.259 0.000 1.380 217 I CB -1.472 36.339 38.000 -0.316 0.000 1.067 217 I HN -0.073 nan 8.210 nan 0.000 0.413 218 I N 0.444 120.836 120.570 -0.296 0.000 2.179 218 I HA -0.312 3.859 4.170 0.001 0.000 0.242 218 I C 2.646 178.616 176.117 -0.245 0.000 1.088 218 I CA 1.552 62.633 61.300 -0.365 0.000 1.357 218 I CB -1.626 36.214 38.000 -0.266 0.000 1.051 218 I HN 0.395 nan 8.210 nan 0.000 0.409 219 H N 1.061 120.015 119.070 -0.193 0.000 2.352 219 H HA -0.157 4.399 4.556 0.001 0.000 0.299 219 H C 2.208 177.458 175.328 -0.131 0.000 1.097 219 H CA 1.719 57.691 56.048 -0.127 0.000 1.311 219 H CB 0.055 29.784 29.762 -0.056 0.000 1.377 219 H HN 0.326 nan 8.280 nan 0.000 0.504 220 G N 1.198 109.879 108.800 -0.197 0.000 2.446 220 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 220 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 220 G C 1.979 176.704 174.900 -0.291 0.000 1.168 220 G CA 0.897 45.860 45.100 -0.228 0.000 0.771 220 G HN 0.357 nan 8.290 nan 0.000 0.551 221 L N -0.150 120.835 121.223 -0.398 0.000 2.079 221 L HA -0.095 4.246 4.340 0.001 0.000 0.210 221 L C 2.842 179.504 176.870 -0.346 0.000 1.081 221 L CA 1.405 55.965 54.840 -0.466 0.000 0.752 221 L CB -0.268 41.327 42.059 -0.772 0.000 0.896 221 L HN 0.182 nan 8.230 nan 0.000 0.433 222 K N -0.249 119.958 120.400 -0.322 0.000 2.439 222 K HA -0.038 4.283 4.320 0.001 0.000 0.197 222 K C 1.777 178.262 176.600 -0.192 0.000 1.041 222 K CA 0.839 56.983 56.287 -0.237 0.000 0.970 222 K CB -0.138 32.247 32.500 -0.192 0.000 0.773 222 K HN 0.360 nan 8.250 nan 0.000 0.479 223 G N 0.415 109.078 108.800 -0.227 0.000 3.088 223 G HA2 0.029 3.990 3.960 0.001 0.000 0.217 223 G HA3 0.029 3.990 3.960 0.001 0.000 0.217 223 G C 0.648 175.501 174.900 -0.079 0.000 1.159 223 G CA 0.067 45.075 45.100 -0.153 0.000 0.760 223 G HN 0.202 nan 8.290 nan 0.000 0.550 224 V N -2.138 117.725 119.914 -0.084 0.000 2.838 224 V HA 0.323 4.444 4.120 0.001 0.000 0.363 224 V C 1.445 177.539 176.094 0.000 0.000 1.324 224 V CA -0.347 61.942 62.300 -0.018 0.000 1.220 224 V CB 0.092 31.907 31.823 -0.012 0.000 1.328 224 V HN -0.087 nan 8.190 nan 0.000 0.595 225 V N 0.561 120.468 119.914 -0.012 0.000 2.392 225 V HA -0.104 4.017 4.120 0.001 0.000 0.249 225 V C 1.398 177.483 176.094 -0.015 0.000 1.059 225 V CA 1.761 64.033 62.300 -0.047 0.000 1.051 225 V CB -0.851 30.945 31.823 -0.046 0.000 0.658 225 V HN 0.742 nan 8.190 nan 0.000 0.455 226 H N -0.945 118.240 119.070 0.192 0.000 2.481 226 H HA 0.261 4.818 4.556 0.001 0.000 0.339 226 H C 0.150 175.599 175.328 0.202 0.000 1.131 226 H CA -0.649 55.525 56.048 0.210 0.000 1.301 226 H CB 0.409 30.237 29.762 0.109 0.000 1.476 226 H HN 0.417 nan 8.280 nan 0.000 0.529 227 H N 2.712 121.920 119.070 0.230 0.000 3.140 227 H HA -0.115 4.442 4.556 0.001 0.000 0.316 227 H C 0.236 175.629 175.328 0.109 0.000 0.986 227 H CA 0.932 57.068 56.048 0.147 0.000 1.397 227 H CB 0.274 30.109 29.762 0.123 0.000 1.377 227 H HN 0.824 nan 8.280 nan 0.000 0.585 228 E N 0.382 120.590 120.200 0.014 0.000 4.155 228 E HA -0.244 4.107 4.350 0.001 0.000 0.367 228 E C 0.104 176.710 176.600 0.011 0.000 0.631 228 E CA 0.732 57.081 56.400 -0.085 0.000 1.351 228 E CB -0.825 28.716 29.700 -0.265 0.000 1.759 228 E HN 0.522 nan 8.360 nan 0.000 0.401 229 K N 2.296 122.734 120.400 0.063 0.000 2.436 229 K HA 0.084 4.405 4.320 0.001 0.000 0.275 229 K C -0.260 176.377 176.600 0.062 0.000 0.999 229 K CA 0.825 57.144 56.287 0.054 0.000 0.980 229 K CB 0.496 33.045 32.500 0.082 0.000 0.919 229 K HN 0.096 nan 8.250 nan 0.000 0.484 230 E N 1.371 121.585 120.200 0.023 0.000 2.288 230 E HA 0.427 4.777 4.350 0.001 0.000 0.268 230 E C -1.110 175.469 176.600 -0.034 0.000 0.885 230 E CA -1.052 55.376 56.400 0.047 0.000 0.767 230 E CB 2.229 31.915 29.700 -0.024 0.000 1.220 230 E HN 0.574 nan 8.360 nan 0.000 0.427 231 T N 1.043 115.594 114.554 -0.004 0.000 2.932 231 T HA 0.472 4.822 4.350 0.001 0.000 0.318 231 T C -1.444 173.250 174.700 -0.010 0.000 1.265 231 T CA -0.636 61.436 62.100 -0.048 0.000 1.036 231 T CB 0.464 69.325 68.868 -0.012 0.000 1.209 231 T HN 0.257 nan 8.240 nan 0.000 0.484 232 F N 2.414 122.444 119.950 0.132 0.000 2.406 232 F HA 0.564 5.092 4.527 0.001 0.000 0.327 232 F C 0.533 176.430 175.800 0.161 0.000 1.153 232 F CA -0.570 57.537 58.000 0.178 0.000 1.218 232 F CB 0.582 39.653 39.000 0.117 0.000 1.215 232 F HN 0.324 nan 8.300 nan 0.000 0.570 233 L N 1.854 123.325 121.223 0.414 0.000 2.334 233 L HA 0.365 4.706 4.340 0.001 0.000 0.276 233 L C -0.389 176.653 176.870 0.285 0.000 1.014 233 L CA -1.228 53.803 54.840 0.318 0.000 0.815 233 L CB 1.239 43.511 42.059 0.355 0.000 1.268 233 L HN 0.457 nan 8.230 nan 0.000 0.428 234 D N 2.201 122.756 120.400 0.259 0.000 2.419 234 D HA 0.102 4.742 4.640 0.001 0.000 0.236 234 D C -2.240 174.179 176.300 0.199 0.000 1.165 234 D CA -0.801 53.311 54.000 0.187 0.000 0.882 234 D CB 0.257 41.146 40.800 0.148 0.000 1.201 234 D HN 0.190 nan 8.370 nan 0.000 0.443 235 P HA 0.074 nan 4.420 nan 0.000 0.264 235 P C -0.656 176.696 177.300 0.087 0.000 1.193 235 P CA 0.221 63.322 63.100 0.002 0.000 0.763 235 P CB 0.138 31.826 31.700 -0.021 0.000 0.810 236 F N 1.324 121.311 119.950 0.063 0.000 2.611 236 F HA 0.725 5.253 4.527 0.001 0.000 0.324 236 F C -0.755 175.081 175.800 0.060 0.000 1.061 236 F CA -1.626 56.407 58.000 0.055 0.000 0.954 236 F CB 0.987 40.017 39.000 0.050 0.000 1.301 236 F HN 0.001 nan 8.300 nan 0.000 0.482 237 I N 2.989 123.730 120.570 0.286 0.000 2.330 237 I HA 0.177 4.348 4.170 0.001 0.000 0.286 237 I C 0.529 176.817 176.117 0.285 0.000 1.025 237 I CA -0.678 60.738 61.300 0.193 0.000 1.197 237 I CB 1.703 39.787 38.000 0.140 0.000 1.358 237 I HN 0.739 nan 8.210 nan 0.000 0.467 238 L N 6.324 127.687 121.223 0.234 0.000 2.127 238 L HA -0.174 4.167 4.340 0.001 0.000 0.211 238 L C 2.518 179.512 176.870 0.206 0.000 1.089 238 L CA 1.888 56.803 54.840 0.125 0.000 0.757 238 L CB -0.559 41.227 42.059 -0.455 0.000 0.899 238 L HN 0.614 nan 8.230 nan 0.000 0.434 239 R N 0.097 120.766 120.500 0.282 0.000 2.127 239 R HA -0.165 4.176 4.340 0.001 0.000 0.238 239 R C 1.499 177.873 176.300 0.123 0.000 1.134 239 R CA 1.863 58.120 56.100 0.262 0.000 0.975 239 R CB -0.789 29.644 30.300 0.220 0.000 0.865 239 R HN 0.409 nan 8.270 nan 0.000 0.447 240 D N -0.336 120.138 120.400 0.124 0.000 2.363 240 D HA -0.003 4.637 4.640 0.001 0.000 0.226 240 D C 1.050 177.393 176.300 0.072 0.000 1.020 240 D CA 0.533 54.583 54.000 0.083 0.000 0.892 240 D CB 0.208 41.067 40.800 0.099 0.000 0.900 240 D HN 0.317 nan 8.370 nan 0.000 0.531 241 L N -0.322 120.952 121.223 0.085 0.000 2.607 241 L HA 0.139 4.480 4.340 0.001 0.000 0.228 241 L C 0.138 176.983 176.870 -0.042 0.000 1.123 241 L CA 0.016 54.907 54.840 0.086 0.000 0.890 241 L CB 0.227 42.354 42.059 0.114 0.000 1.103 241 L HN -0.072 nan 8.230 nan 0.000 0.468 242 L N -0.226 120.936 121.223 -0.100 0.000 2.352 242 L HA 0.456 4.797 4.340 0.001 0.000 0.269 242 L C -2.075 174.593 176.870 -0.336 0.000 1.034 242 L CA -1.733 52.921 54.840 -0.310 0.000 0.806 242 L CB 0.264 42.108 42.059 -0.359 0.000 1.244 242 L HN -0.260 nan 8.230 nan 0.000 0.447 243 P HA 0.045 nan 4.420 nan 0.000 0.267 243 P C -0.102 177.057 177.300 -0.234 0.000 1.200 243 P CA -0.021 62.884 63.100 -0.325 0.000 0.772 243 P CB 0.583 32.078 31.700 -0.341 0.000 0.855 244 A N 2.485 125.225 122.820 -0.132 0.000 1.978 244 A HA -0.120 4.200 4.320 0.001 0.000 0.220 244 A C 1.174 178.716 177.584 -0.069 0.000 1.170 244 A CA 1.664 53.652 52.037 -0.082 0.000 0.636 244 A CB -1.271 17.703 19.000 -0.044 0.000 0.810 244 A HN 0.603 nan 8.150 nan 0.000 0.448 245 S N 0.171 115.835 115.700 -0.061 0.000 3.869 245 S HA 0.471 4.942 4.470 0.001 0.000 0.241 245 S C 0.694 175.314 174.600 0.033 0.000 1.363 245 S CA -0.456 57.737 58.200 -0.011 0.000 0.894 245 S CB -0.055 63.148 63.200 0.006 0.000 1.519 245 S HN 0.373 nan 8.310 nan 0.000 0.470 246 L N 1.707 122.947 121.223 0.027 0.000 2.201 246 L HA 0.035 4.376 4.340 0.001 0.000 0.212 246 L C 2.459 179.530 176.870 0.335 0.000 1.105 246 L CA 1.093 56.008 54.840 0.125 0.000 0.775 246 L CB -0.613 41.465 42.059 0.033 0.000 0.913 246 L HN 0.768 nan 8.230 nan 0.000 0.440 247 G N -1.383 107.543 108.800 0.210 0.000 2.920 247 G HA2 -0.052 3.908 3.960 0.001 0.000 0.208 247 G HA3 -0.052 3.908 3.960 0.001 0.000 0.208 247 G C 0.445 175.384 174.900 0.065 0.000 1.159 247 G CA -0.029 45.192 45.100 0.202 0.000 0.784 247 G HN 0.240 nan 8.290 nan 0.000 0.535 248 S N 0.467 116.246 115.700 0.132 0.000 2.532 248 S HA 0.623 5.093 4.470 0.001 0.000 0.318 248 S C -1.000 173.598 174.600 -0.004 0.000 1.083 248 S CA -0.692 57.471 58.200 -0.063 0.000 1.131 248 S CB 0.211 63.394 63.200 -0.029 0.000 0.973 248 S HN 0.485 nan 8.310 nan 0.000 0.468 249 Y N -0.132 120.034 120.300 -0.224 0.000 2.705 249 Y HA 0.760 5.310 4.550 0.001 0.000 0.332 249 Y C -1.747 173.902 175.900 -0.418 0.000 1.221 249 Y CA -1.815 56.080 58.100 -0.343 0.000 1.059 249 Y CB 0.595 38.766 38.460 -0.483 0.000 1.298 249 Y HN 0.297 nan 8.280 nan 0.000 0.459 250 Y N 0.470 120.855 120.300 0.142 0.000 2.549 250 Y HA 0.787 5.337 4.550 0.001 0.000 0.339 250 Y C -0.127 175.896 175.900 0.204 0.000 1.053 250 Y CA -1.268 56.911 58.100 0.132 0.000 1.105 250 Y CB 1.783 40.292 38.460 0.082 0.000 1.258 250 Y HN 0.364 nan 8.280 nan 0.000 0.478 251 R N 1.990 122.730 120.500 0.401 0.000 2.628 251 R HA 0.454 4.794 4.340 0.001 0.000 0.288 251 R C -1.710 174.797 176.300 0.344 0.000 0.980 251 R CA -0.960 55.300 56.100 0.267 0.000 0.891 251 R CB 2.128 32.531 30.300 0.171 0.000 1.188 251 R HN 0.906 nan 8.270 nan 0.000 0.450 252 Y N -2.412 117.955 120.300 0.111 0.000 2.670 252 Y HA 0.499 5.049 4.550 0.001 0.000 0.334 252 Y C -0.929 175.047 175.900 0.127 0.000 1.185 252 Y CA -0.983 57.172 58.100 0.092 0.000 1.053 252 Y CB 1.763 40.253 38.460 0.050 0.000 1.298 252 Y HN 0.370 nan 8.280 nan 0.000 0.459 253 T N 1.118 115.698 114.554 0.045 0.000 2.799 253 T HA 0.729 5.080 4.350 0.001 0.000 0.286 253 T C -0.031 174.696 174.700 0.044 0.000 0.973 253 T CA 0.471 62.549 62.100 -0.037 0.000 1.035 253 T CB 0.449 69.334 68.868 0.029 0.000 0.932 253 T HN 1.228 nan 8.240 nan 0.000 0.469 254 G N 2.520 111.365 108.800 0.076 0.000 2.894 254 G HA2 0.651 4.611 3.960 0.001 0.000 0.164 254 G HA3 0.651 4.611 3.960 0.001 0.000 0.164 254 G C -0.749 174.334 174.900 0.305 0.000 1.180 254 G CA 0.011 45.282 45.100 0.284 0.000 0.997 254 G HN 1.095 nan 8.290 nan 0.000 0.572 255 S N -1.213 114.751 115.700 0.440 0.000 2.661 255 S HA 0.729 5.200 4.470 0.001 0.000 0.285 255 S C -0.446 174.413 174.600 0.432 0.000 1.138 255 S CA -0.738 57.658 58.200 0.327 0.000 0.855 255 S CB 1.198 64.545 63.200 0.245 0.000 1.136 255 S HN 0.666 nan 8.310 nan 0.000 0.484 256 L N 1.609 122.989 121.223 0.262 0.000 2.483 256 L HA 0.224 4.564 4.340 0.001 0.000 0.276 256 L C 1.697 178.735 176.870 0.280 0.000 1.213 256 L CA 0.121 55.123 54.840 0.270 0.000 0.843 256 L CB 0.403 42.507 42.059 0.074 0.000 1.107 256 L HN 1.077 nan 8.230 nan 0.000 0.487 257 T N -3.264 111.493 114.554 0.338 0.000 3.122 257 T HA 0.108 4.458 4.350 0.001 0.000 0.250 257 T C 0.451 175.260 174.700 0.181 0.000 1.067 257 T CA 0.054 62.322 62.100 0.280 0.000 0.966 257 T CB -0.345 68.683 68.868 0.265 0.000 1.002 257 T HN 0.746 nan 8.240 nan 0.000 0.542 258 T N -1.229 113.258 114.554 -0.113 0.000 2.906 258 T HA 0.644 4.994 4.350 0.001 0.000 0.295 258 T C -3.415 170.770 174.700 -0.858 0.000 1.075 258 T CA -2.428 59.182 62.100 -0.817 0.000 1.005 258 T CB 1.627 69.993 68.868 -0.837 0.000 1.136 258 T HN -0.238 nan 8.240 nan 0.000 0.498 259 P HA 0.154 nan 4.420 nan 0.000 0.265 259 P C -1.810 175.186 177.300 -0.507 0.000 1.187 259 P CA -0.928 61.662 63.100 -0.850 0.000 0.766 259 P CB -0.043 31.007 31.700 -1.082 0.000 0.820 260 P HA 0.081 nan 4.420 nan 0.000 0.253 260 P C -0.435 176.793 177.300 -0.120 0.000 1.260 260 P CA 0.099 63.089 63.100 -0.183 0.000 0.800 260 P CB -0.460 31.172 31.700 -0.112 0.000 1.162 261 c N -1.069 117.458 118.600 -0.121 0.000 4.356 261 c HA -0.130 4.440 4.570 0.001 0.000 0.296 261 c C 0.741 174.849 174.090 0.030 0.000 1.424 261 c CA 0.299 56.626 56.329 -0.004 0.000 2.000 261 c CB -3.509 39.034 42.510 0.054 0.000 1.262 261 c HN 0.331 nan 8.230 nan 0.000 0.789 262 S N 0.887 116.586 115.700 -0.002 0.000 2.537 262 S HA 0.130 4.600 4.470 0.001 0.000 0.286 262 S C 0.545 175.175 174.600 0.049 0.000 1.299 262 S CA 0.126 58.329 58.200 0.005 0.000 1.067 262 S CB 0.466 63.643 63.200 -0.038 0.000 0.864 262 S HN 0.592 nan 8.310 nan 0.000 0.494 263 E N 2.370 122.607 120.200 0.061 0.000 1.979 263 E HA 0.144 4.495 4.350 0.001 0.000 0.285 263 E C 0.540 177.189 176.600 0.081 0.000 1.188 263 E CA 0.044 56.506 56.400 0.103 0.000 1.214 263 E CB -0.466 29.306 29.700 0.120 0.000 1.210 263 E HN 0.691 nan 8.360 nan 0.000 0.477 264 I N -2.689 117.913 120.570 0.054 0.000 4.026 264 I HA 0.214 4.385 4.170 0.001 0.000 0.324 264 I C -0.429 175.679 176.117 -0.014 0.000 1.474 264 I CA -0.469 60.846 61.300 0.024 0.000 1.107 264 I CB 0.804 38.801 38.000 -0.006 0.000 1.345 264 I HN -0.140 nan 8.210 nan 0.000 0.531 265 V N 2.468 122.361 119.914 -0.035 0.000 2.394 265 V HA 0.399 4.519 4.120 0.001 0.000 0.282 265 V C 0.042 175.967 176.094 -0.281 0.000 1.031 265 V CA -0.303 61.874 62.300 -0.206 0.000 0.881 265 V CB 1.449 33.066 31.823 -0.343 0.000 0.982 265 V HN 0.171 nan 8.190 nan 0.000 0.451 266 E N 3.784 123.773 120.200 -0.352 0.000 2.089 266 E HA 0.208 4.558 4.350 0.001 0.000 0.284 266 E C -0.938 175.371 176.600 -0.484 0.000 1.023 266 E CA -0.089 56.097 56.400 -0.357 0.000 0.819 266 E CB 0.961 30.452 29.700 -0.349 0.000 1.076 266 E HN 0.593 nan 8.360 nan 0.000 0.396 267 W N 3.255 124.282 121.300 -0.455 0.000 2.365 267 W HA 0.381 5.041 4.660 0.001 0.000 0.316 267 W C 0.421 176.717 176.519 -0.372 0.000 1.164 267 W CA -0.385 56.693 57.345 -0.445 0.000 1.204 267 W CB 0.834 29.900 29.460 -0.656 0.000 1.213 267 W HN 0.311 nan 8.180 nan 0.000 0.539 268 I N 4.017 124.517 120.570 -0.116 0.000 2.362 268 I HA 0.269 4.440 4.170 0.001 0.000 0.289 268 I C -0.742 175.227 176.117 -0.246 0.000 0.994 268 I CA -1.010 60.112 61.300 -0.297 0.000 1.158 268 I CB 1.081 38.697 38.000 -0.639 0.000 1.315 268 I HN -0.073 nan 8.210 nan 0.000 0.451 269 V N 7.101 126.916 119.914 -0.165 0.000 2.350 269 V HA 0.340 4.461 4.120 0.001 0.000 0.285 269 V C -0.189 175.827 176.094 -0.130 0.000 1.014 269 V CA -0.579 61.612 62.300 -0.181 0.000 0.831 269 V CB 1.094 32.853 31.823 -0.107 0.000 1.000 269 V HN 0.363 nan 8.190 nan 0.000 0.433 270 F N 3.914 123.807 119.950 -0.095 0.000 2.484 270 F HA 0.339 4.867 4.527 0.001 0.000 0.360 270 F C 1.626 177.450 175.800 0.040 0.000 1.101 270 F CA -0.065 57.917 58.000 -0.029 0.000 1.251 270 F CB 0.766 39.702 39.000 -0.107 0.000 1.132 270 F HN 0.420 nan 8.300 nan 0.000 0.570 271 R N 0.827 121.459 120.500 0.220 0.000 2.119 271 R HA 0.057 4.397 4.340 0.001 0.000 0.222 271 R C 0.224 176.640 176.300 0.193 0.000 1.088 271 R CA 0.663 56.879 56.100 0.194 0.000 0.984 271 R CB 0.088 30.377 30.300 -0.018 0.000 0.884 271 R HN 0.341 nan 8.270 nan 0.000 0.447 272 R N 1.251 121.828 120.500 0.128 0.000 2.407 272 R HA 0.356 4.697 4.340 0.001 0.000 0.303 272 R C -2.400 173.879 176.300 -0.035 0.000 0.981 272 R CA -2.723 53.407 56.100 0.048 0.000 0.905 272 R CB 0.648 30.959 30.300 0.019 0.000 1.099 272 R HN 0.008 nan 8.270 nan 0.000 0.459 273 P HA 0.281 nan 4.420 nan 0.000 0.280 273 P C -0.478 176.702 177.300 -0.200 0.000 1.272 273 P CA -0.584 62.402 63.100 -0.191 0.000 0.819 273 P CB 0.915 32.517 31.700 -0.163 0.000 1.122 274 V N 2.432 122.128 119.914 -0.364 0.000 2.472 274 V HA 0.333 4.453 4.120 0.001 0.000 0.290 274 V C -2.022 174.022 176.094 -0.084 0.000 1.037 274 V CA -1.979 60.130 62.300 -0.318 0.000 0.908 274 V CB 1.184 32.619 31.823 -0.648 0.000 0.985 274 V HN 0.590 nan 8.190 nan 0.000 0.454 275 P HA 0.457 nan 4.420 nan 0.000 0.278 275 P C -0.755 176.665 177.300 0.201 0.000 1.238 275 P CA -0.117 63.045 63.100 0.104 0.000 0.794 275 P CB 1.496 33.236 31.700 0.066 0.000 0.955 276 I N 0.608 121.274 120.570 0.161 0.000 2.827 276 I HA 0.314 4.484 4.170 0.001 0.000 0.298 276 I C -0.344 175.784 176.117 0.019 0.000 1.235 276 I CA -0.679 60.690 61.300 0.115 0.000 1.021 276 I CB 2.199 40.270 38.000 0.118 0.000 1.259 276 I HN 0.397 nan 8.210 nan 0.000 0.427 277 S N 4.461 120.175 115.700 0.024 0.000 2.652 277 S HA 0.313 4.783 4.470 0.001 0.000 0.270 277 S C 0.695 175.308 174.600 0.022 0.000 1.243 277 S CA -0.231 57.991 58.200 0.037 0.000 0.999 277 S CB 0.889 64.158 63.200 0.115 0.000 0.973 277 S HN 0.634 nan 8.310 nan 0.000 0.544 278 Y N 0.153 120.507 120.300 0.090 0.000 2.274 278 Y HA -0.107 4.443 4.550 0.001 0.000 0.290 278 Y C 2.706 178.653 175.900 0.078 0.000 1.145 278 Y CA 2.221 60.376 58.100 0.091 0.000 1.203 278 Y CB -0.797 37.726 38.460 0.105 0.000 0.984 278 Y HN 0.967 nan 8.280 nan 0.000 0.533 279 H N -0.087 119.074 119.070 0.153 0.000 2.357 279 H HA -0.126 4.431 4.556 0.001 0.000 0.301 279 H C 1.934 177.253 175.328 -0.014 0.000 1.082 279 H CA 2.030 58.116 56.048 0.063 0.000 1.342 279 H CB -0.061 29.728 29.762 0.044 0.000 1.389 279 H HN 0.345 nan 8.280 nan 0.000 0.511 280 Q N -0.169 119.551 119.800 -0.133 0.000 2.124 280 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 280 Q C 2.469 178.302 176.000 -0.278 0.000 0.977 280 Q CA 1.381 57.037 55.803 -0.244 0.000 0.850 280 Q CB -0.002 28.668 28.738 -0.114 0.000 0.901 280 Q HN 0.477 nan 8.270 nan 0.000 0.429 281 L N 0.833 121.940 121.223 -0.195 0.000 2.131 281 L HA -0.200 4.141 4.340 0.001 0.000 0.210 281 L C 2.211 178.722 176.870 -0.598 0.000 1.092 281 L CA 0.737 55.384 54.840 -0.323 0.000 0.759 281 L CB -0.317 41.583 42.059 -0.266 0.000 0.903 281 L HN 0.200 nan 8.230 nan 0.000 0.435 282 E N 0.174 120.167 120.200 -0.346 0.000 2.209 282 E HA -0.224 4.126 4.350 0.001 0.000 0.196 282 E C 2.248 178.627 176.600 -0.367 0.000 0.993 282 E CA 1.298 57.554 56.400 -0.240 0.000 0.819 282 E CB -0.157 29.476 29.700 -0.113 0.000 0.745 282 E HN 0.508 nan 8.360 nan 0.000 0.477 283 A N 0.068 122.591 122.820 -0.496 0.000 1.969 283 A HA -0.117 4.204 4.320 0.001 0.000 0.218 283 A C 1.937 179.086 177.584 -0.725 0.000 1.169 283 A CA 0.838 52.533 52.037 -0.570 0.000 0.635 283 A CB -0.600 18.012 19.000 -0.645 0.000 0.810 283 A HN 0.143 nan 8.150 nan 0.000 0.445 284 F N -1.645 117.797 119.950 -0.846 0.000 2.163 284 F HA -0.074 4.454 4.527 0.001 0.000 0.297 284 F C 2.025 177.324 175.800 -0.836 0.000 1.094 284 F CA 1.194 58.452 58.000 -1.236 0.000 1.290 284 F CB -0.606 37.381 39.000 -1.688 0.000 1.017 284 F HN 0.266 nan 8.300 nan 0.000 0.483 285 Y N -0.714 119.423 120.300 -0.271 0.000 2.497 285 Y HA -0.077 4.474 4.550 0.001 0.000 0.292 285 Y C 2.350 178.106 175.900 -0.240 0.000 1.137 285 Y CA 0.415 58.415 58.100 -0.166 0.000 1.285 285 Y CB -1.417 36.925 38.460 -0.197 0.000 0.991 285 Y HN -0.066 nan 8.280 nan 0.000 0.556 286 S N -0.379 115.237 115.700 -0.140 0.000 2.593 286 S HA 0.119 4.589 4.470 0.001 0.000 0.217 286 S C 0.635 175.062 174.600 -0.289 0.000 0.966 286 S CA -0.027 58.068 58.200 -0.176 0.000 0.914 286 S CB -0.125 62.969 63.200 -0.178 0.000 0.776 286 S HN 0.041 nan 8.310 nan 0.000 0.523 287 I N 2.419 122.878 120.570 -0.185 0.000 2.634 287 I HA 0.231 4.402 4.170 0.001 0.000 0.284 287 I C -0.046 175.959 176.117 -0.186 0.000 1.124 287 I CA -0.407 60.806 61.300 -0.144 0.000 1.417 287 I CB -0.360 37.690 38.000 0.083 0.000 1.396 287 I HN 0.031 nan 8.210 nan 0.000 0.571 288 F N 3.024 122.975 119.950 0.002 0.000 2.483 288 F HA 0.517 5.045 4.527 0.001 0.000 0.329 288 F C 0.833 176.651 175.800 0.031 0.000 1.064 288 F CA -0.449 57.525 58.000 -0.042 0.000 0.986 288 F CB 1.647 40.520 39.000 -0.212 0.000 1.218 288 F HN 0.369 nan 8.300 nan 0.000 0.484 289 T N -0.469 114.220 114.554 0.226 0.000 2.907 289 T HA 0.563 4.913 4.350 0.001 0.000 0.290 289 T C -1.050 173.651 174.700 0.001 0.000 1.066 289 T CA -0.436 61.677 62.100 0.023 0.000 1.012 289 T CB 1.393 70.239 68.868 -0.037 0.000 1.184 289 T HN 0.532 nan 8.240 nan 0.000 0.522 290 T N 2.601 117.049 114.554 -0.176 0.000 2.809 290 T HA 0.372 4.723 4.350 0.001 0.000 0.296 290 T C -0.171 174.504 174.700 -0.041 0.000 1.015 290 T CA -0.502 61.590 62.100 -0.012 0.000 0.954 290 T CB 1.089 70.079 68.868 0.203 0.000 0.950 290 T HN 0.653 nan 8.240 nan 0.000 0.450 299 V N 2.886 122.783 119.914 -0.029 0.000 2.398 299 V HA 0.644 4.765 4.120 0.001 0.000 0.286 299 V C -0.002 176.093 176.094 0.002 0.000 1.026 299 V CA -0.261 62.015 62.300 -0.039 0.000 0.868 299 V CB 1.301 33.018 31.823 -0.175 0.000 0.982 299 V HN 0.953 nan 8.190 nan 0.000 0.443 300 E N 2.185 122.438 120.200 0.089 0.000 2.359 300 E HA 0.499 4.850 4.350 0.001 0.000 0.266 300 E C -1.555 175.186 176.600 0.235 0.000 0.920 300 E CA -0.934 55.551 56.400 0.142 0.000 0.788 300 E CB 2.372 32.157 29.700 0.141 0.000 1.279 300 E HN 0.559 nan 8.360 nan 0.000 0.438 301 Y N 0.823 121.277 120.300 0.256 0.000 2.480 301 Y HA 0.040 4.591 4.550 0.001 0.000 0.338 301 Y C 0.374 176.348 175.900 0.123 0.000 1.220 301 Y CA -0.221 57.942 58.100 0.105 0.000 1.430 301 Y CB 0.328 38.780 38.460 -0.013 0.000 1.311 301 Y HN 0.251 nan 8.280 nan 0.000 0.575 302 L N 5.694 127.103 121.223 0.310 0.000 2.312 302 L HA 0.387 4.728 4.340 0.001 0.000 0.287 302 L C -0.669 176.407 176.870 0.342 0.000 1.091 302 L CA -0.222 54.779 54.840 0.268 0.000 0.846 302 L CB -0.839 41.415 42.059 0.325 0.000 1.219 302 L HN 0.626 nan 8.230 nan 0.000 0.439 303 R N 3.452 124.043 120.500 0.152 0.000 2.774 303 R HA 0.448 4.788 4.340 0.001 0.000 0.272 303 R C -0.199 176.051 176.300 -0.084 0.000 1.000 303 R CA -1.076 55.094 56.100 0.117 0.000 0.906 303 R CB 1.286 31.700 30.300 0.190 0.000 1.227 303 R HN 0.498 nan 8.270 nan 0.000 0.468 304 N N 1.980 120.642 118.700 -0.063 0.000 2.727 304 N HA -0.167 4.573 4.740 0.001 0.000 0.249 304 N C -0.966 174.130 175.510 -0.689 0.000 1.048 304 N CA 0.965 53.919 53.050 -0.160 0.000 0.714 304 N CB -1.104 37.299 38.487 -0.141 0.000 0.959 304 N HN 0.675 nan 8.380 nan 0.000 0.544 305 N N 0.427 118.729 118.700 -0.664 0.000 3.298 305 N HA 0.206 4.947 4.740 0.001 0.000 0.292 305 N C -0.411 174.490 175.510 -1.015 0.000 1.271 305 N CA -0.354 52.030 53.050 -1.110 0.000 1.184 305 N CB -0.831 37.172 38.487 -0.806 0.000 1.452 305 N HN 0.382 nan 8.380 nan 0.000 0.534 306 F N -1.862 117.619 119.950 -0.781 0.000 2.599 306 F HA 0.593 5.121 4.527 0.001 0.000 0.311 306 F C 0.080 175.863 175.800 -0.028 0.000 1.076 306 F CA -1.554 56.272 58.000 -0.290 0.000 0.937 306 F CB 1.493 40.410 39.000 -0.137 0.000 1.282 306 F HN -0.094 nan 8.300 nan 0.000 0.460 307 R N 2.198 122.904 120.500 0.343 0.000 2.410 307 R HA 0.492 4.833 4.340 0.001 0.000 0.288 307 R C -2.631 173.767 176.300 0.163 0.000 1.051 307 R CA -1.615 54.636 56.100 0.251 0.000 1.021 307 R CB 0.928 31.371 30.300 0.239 0.000 1.032 307 R HN 0.428 nan 8.270 nan 0.000 0.481 308 P HA -0.063 nan 4.420 nan 0.000 0.268 308 P C -0.910 176.372 177.300 -0.030 0.000 1.208 308 P CA 0.171 63.288 63.100 0.027 0.000 0.777 308 P CB 0.524 32.191 31.700 -0.055 0.000 0.875 309 Q N 1.196 120.970 119.800 -0.044 0.000 2.394 309 Q HA 0.159 4.499 4.340 0.001 0.000 0.248 309 Q C 0.097 176.053 176.000 -0.074 0.000 0.992 309 Q CA -0.103 55.650 55.803 -0.085 0.000 0.888 309 Q CB 0.456 29.134 28.738 -0.100 0.000 1.257 309 Q HN 0.386 nan 8.270 nan 0.000 0.462 310 Q N -0.012 119.742 119.800 -0.076 0.000 2.351 310 Q HA 0.564 4.905 4.340 0.001 0.000 0.273 310 Q C -1.057 174.916 176.000 -0.046 0.000 1.077 310 Q CA -0.735 55.040 55.803 -0.046 0.000 0.843 310 Q CB 1.860 30.590 28.738 -0.013 0.000 1.367 310 Q HN 0.725 nan 8.270 nan 0.000 0.449 311 A N 1.391 124.196 122.820 -0.025 0.000 2.440 311 A HA 0.127 4.447 4.320 0.001 0.000 0.251 311 A C 0.857 178.430 177.584 -0.017 0.000 1.089 311 A CA -0.256 51.766 52.037 -0.024 0.000 0.779 311 A CB 0.100 19.093 19.000 -0.010 0.000 1.022 311 A HN 0.679 nan 8.150 nan 0.000 0.492 312 L N 2.610 123.806 121.223 -0.046 0.000 2.141 312 L HA -0.086 4.254 4.340 0.001 0.000 0.209 312 L C 1.213 178.073 176.870 -0.017 0.000 1.094 312 L CA 1.951 56.755 54.840 -0.060 0.000 0.763 312 L CB -1.554 40.447 42.059 -0.096 0.000 0.908 312 L HN 1.088 nan 8.230 nan 0.000 0.437 313 N N -0.752 117.948 118.700 -0.001 0.000 1.293 313 N HA -0.330 4.411 4.740 0.001 0.000 0.140 313 N C 0.403 175.922 175.510 0.015 0.000 0.753 313 N CA 1.708 54.775 53.050 0.028 0.000 0.979 313 N CB -1.303 37.239 38.487 0.092 0.000 1.228 313 N HN 0.524 nan 8.380 nan 0.000 0.509 314 D N 1.528 121.962 120.400 0.057 0.000 2.328 314 D HA 0.064 4.705 4.640 0.001 0.000 0.226 314 D C 0.000 176.301 176.300 0.002 0.000 1.066 314 D CA 0.569 54.593 54.000 0.040 0.000 0.861 314 D CB -0.104 40.747 40.800 0.085 0.000 0.912 314 D HN 0.313 nan 8.370 nan 0.000 0.521 315 R N 0.110 120.580 120.500 -0.049 0.000 2.500 315 R HA 0.505 4.846 4.340 0.001 0.000 0.275 315 R C -0.087 176.185 176.300 -0.047 0.000 1.051 315 R CA -0.771 55.279 56.100 -0.084 0.000 1.088 315 R CB 1.905 32.118 30.300 -0.145 0.000 1.063 315 R HN 0.034 nan 8.270 nan 0.000 0.511 316 V N -0.975 118.932 119.914 -0.012 0.000 2.680 316 V HA 0.569 4.690 4.120 0.001 0.000 0.309 316 V C -0.232 175.889 176.094 0.044 0.000 1.052 316 V CA -0.961 61.338 62.300 -0.001 0.000 0.908 316 V CB 1.959 33.788 31.823 0.010 0.000 1.001 316 V HN 0.372 nan 8.190 nan 0.000 0.431 317 V N 3.285 123.215 119.914 0.026 0.000 2.481 317 V HA 0.549 4.670 4.120 0.001 0.000 0.286 317 V C 0.545 176.720 176.094 0.135 0.000 1.042 317 V CA 0.031 62.380 62.300 0.082 0.000 0.928 317 V CB 1.588 33.380 31.823 -0.051 0.000 0.986 317 V HN 1.071 nan 8.190 nan 0.000 0.462 318 S N 3.497 119.330 115.700 0.222 0.000 2.549 318 S HA 0.523 4.993 4.470 0.001 0.000 0.297 318 S C -0.383 174.375 174.600 0.262 0.000 1.115 318 S CA -0.719 57.608 58.200 0.212 0.000 1.059 318 S CB 1.341 64.698 63.200 0.262 0.000 1.046 318 S HN 0.704 nan 8.310 nan 0.000 0.506 319 K N 1.914 122.394 120.400 0.132 0.000 2.274 319 K HA 0.411 4.732 4.320 0.001 0.000 0.262 319 K C 0.260 176.764 176.600 -0.161 0.000 0.961 319 K CA -0.497 55.790 56.287 0.000 0.000 0.833 319 K CB 0.997 33.518 32.500 0.035 0.000 1.102 319 K HN 0.782 nan 8.250 nan 0.000 0.436 320 S N 0.000 115.468 115.700 -0.387 0.000 2.498 320 S HA 0.000 4.471 4.470 0.001 0.000 0.327 320 S CA 0.000 57.924 58.200 -0.460 0.000 1.107 320 S CB 0.000 62.535 63.200 -1.107 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517