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 1sud_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAKSGT XMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 Q N 1.032 120.800 119.800 -0.054 0.000 2.261 2 Q HA 0.675 5.017 4.340 0.002 0.000 0.252 2 Q C -0.568 175.397 176.000 -0.059 0.000 0.915 2 Q CA -0.187 55.576 55.803 -0.068 0.000 0.915 2 Q CB 0.979 29.692 28.738 -0.042 0.000 1.204 2 Q HN 0.710 nan 8.270 nan 0.000 0.421 3 S N 2.114 117.765 115.700 -0.081 0.000 2.472 3 S HA 0.444 4.915 4.470 0.002 0.000 0.303 3 S C -1.055 173.531 174.600 -0.024 0.000 1.099 3 S CA -0.692 57.478 58.200 -0.049 0.000 1.077 3 S CB 1.635 64.799 63.200 -0.060 0.000 1.031 3 S HN 0.499 nan 8.310 nan 0.000 0.487 4 V N 5.410 125.329 119.914 0.008 0.000 2.333 4 V HA 0.320 4.441 4.120 0.002 0.000 0.274 4 V C -2.157 173.964 176.094 0.044 0.000 1.028 4 V CA -1.837 60.480 62.300 0.029 0.000 0.851 4 V CB 0.535 32.385 31.823 0.044 0.000 1.000 4 V HN 0.665 nan 8.190 nan 0.000 0.456 5 P HA 0.091 nan 4.420 nan 0.000 0.271 5 P C 0.622 177.958 177.300 0.060 0.000 1.216 5 P CA -0.282 62.846 63.100 0.047 0.000 0.776 5 P CB 0.330 32.028 31.700 -0.004 0.000 0.881 6 Y N 1.965 122.307 120.300 0.070 0.000 2.062 6 Y HA -0.289 4.262 4.550 0.002 0.000 0.273 6 Y C 2.197 178.139 175.900 0.070 0.000 1.206 6 Y CA 2.148 60.284 58.100 0.060 0.000 1.125 6 Y CB -1.885 36.605 38.460 0.050 0.000 0.951 6 Y HN 0.384 nan 8.280 nan 0.000 0.501 7 G N 0.614 109.112 108.800 -0.503 0.000 2.450 7 G HA2 -0.207 3.755 3.960 0.002 0.000 0.220 7 G HA3 -0.207 3.755 3.960 0.002 0.000 0.220 7 G C 1.588 176.503 174.900 0.025 0.000 1.130 7 G CA 1.666 46.554 45.100 -0.354 0.000 0.760 7 G HN 0.461 nan 8.290 nan 0.000 0.557 8 V N 1.075 121.040 119.914 0.084 0.000 2.237 8 V HA -0.186 3.936 4.120 0.002 0.000 0.245 8 V C 3.074 179.192 176.094 0.040 0.000 1.046 8 V CA 2.274 64.625 62.300 0.084 0.000 1.007 8 V CB -0.840 31.017 31.823 0.056 0.000 0.638 8 V HN 0.370 nan 8.190 nan 0.000 0.445 9 S N -0.733 114.992 115.700 0.042 0.000 2.370 9 S HA -0.318 4.153 4.470 0.002 0.000 0.226 9 S C 2.012 176.637 174.600 0.043 0.000 1.033 9 S CA 1.941 60.163 58.200 0.037 0.000 1.011 9 S CB -0.398 62.839 63.200 0.062 0.000 0.852 9 S HN 0.670 nan 8.310 nan 0.000 0.457 10 Q N 0.801 120.641 119.800 0.066 0.000 2.096 10 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 10 Q C 2.040 178.060 176.000 0.034 0.000 0.982 10 Q CA 1.647 57.490 55.803 0.067 0.000 0.850 10 Q CB -0.313 28.494 28.738 0.115 0.000 0.901 10 Q HN 0.797 nan 8.270 nan 0.000 0.422 11 I N -2.633 117.950 120.570 0.023 0.000 3.428 11 I HA 0.065 4.236 4.170 0.002 0.000 0.286 11 I C -0.020 176.105 176.117 0.015 0.000 1.287 11 I CA 0.506 61.821 61.300 0.024 0.000 1.396 11 I CB 0.106 38.132 38.000 0.043 0.000 1.062 11 I HN 0.080 nan 8.210 nan 0.000 0.471 12 K N -0.071 120.329 120.400 -0.000 0.000 3.379 12 K HA -0.221 4.100 4.320 0.002 0.000 0.300 12 K C 1.305 177.865 176.600 -0.066 0.000 1.302 12 K CA 0.414 56.689 56.287 -0.020 0.000 0.877 12 K CB -2.145 30.354 32.500 -0.002 0.000 1.343 12 K HN 0.578 nan 8.250 nan 0.000 0.488 13 A N 0.750 123.504 122.820 -0.111 0.000 1.917 13 A HA -0.146 4.175 4.320 0.002 0.000 0.219 13 A C -0.557 176.668 177.584 -0.598 0.000 1.182 13 A CA 1.857 53.728 52.037 -0.277 0.000 0.633 13 A CB -0.891 17.985 19.000 -0.206 0.000 0.819 13 A HN 0.307 nan 8.150 nan 0.000 0.448 14 P HA -0.076 nan 4.420 nan 0.000 0.220 14 P C 1.630 178.858 177.300 -0.119 0.000 1.148 14 P CA 1.562 64.481 63.100 -0.302 0.000 0.803 14 P CB -0.076 31.572 31.700 -0.088 0.000 0.782 15 A N -0.599 122.170 122.820 -0.085 0.000 1.902 15 A HA -0.175 4.146 4.320 0.002 0.000 0.217 15 A C 2.120 179.721 177.584 0.028 0.000 1.181 15 A CA 1.488 53.517 52.037 -0.014 0.000 0.623 15 A CB -1.589 17.408 19.000 -0.005 0.000 0.818 15 A HN 0.142 nan 8.150 nan 0.000 0.443 16 L N -1.602 119.633 121.223 0.020 0.000 2.109 16 L HA -0.140 4.202 4.340 0.002 0.000 0.207 16 L C 2.489 179.481 176.870 0.204 0.000 1.086 16 L CA 1.345 56.270 54.840 0.141 0.000 0.760 16 L CB -0.791 41.348 42.059 0.133 0.000 0.910 16 L HN 0.546 nan 8.230 nan 0.000 0.437 17 H N -0.690 118.416 119.070 0.060 0.000 2.352 17 H HA -0.179 4.378 4.556 0.002 0.000 0.299 17 H C 2.553 177.876 175.328 -0.008 0.000 1.097 17 H CA 1.324 57.384 56.048 0.021 0.000 1.311 17 H CB -0.067 29.705 29.762 0.016 0.000 1.377 17 H HN 0.421 nan 8.280 nan 0.000 0.504 18 S N 0.961 116.734 115.700 0.122 0.000 2.419 18 S HA -0.185 4.286 4.470 0.002 0.000 0.233 18 S C 1.767 176.369 174.600 0.003 0.000 1.016 18 S CA 1.119 59.348 58.200 0.048 0.000 0.974 18 S CB -0.137 63.086 63.200 0.038 0.000 0.786 18 S HN 0.506 nan 8.310 nan 0.000 0.492 19 Q N 0.537 120.338 119.800 0.001 0.000 2.403 19 Q HA 0.318 4.659 4.340 0.002 0.000 0.203 19 Q C 1.210 177.031 176.000 -0.298 0.000 0.932 19 Q CA 0.241 55.994 55.803 -0.083 0.000 0.945 19 Q CB 0.099 28.859 28.738 0.037 0.000 1.045 19 Q HN 0.793 nan 8.270 nan 0.000 0.511 20 G N 0.657 109.326 108.800 -0.219 0.000 2.132 20 G HA2 -0.264 3.697 3.960 0.002 0.000 0.234 20 G HA3 -0.264 3.697 3.960 0.002 0.000 0.234 20 G C -0.641 174.057 174.900 -0.338 0.000 0.989 20 G CA -0.304 44.628 45.100 -0.280 0.000 0.676 20 G HN 0.297 nan 8.290 nan 0.000 0.522 21 Y N 1.085 121.391 120.300 0.010 0.000 2.491 21 Y HA 0.537 5.088 4.550 0.002 0.000 0.334 21 Y C 1.366 177.306 175.900 0.066 0.000 0.969 21 Y CA -0.323 57.780 58.100 0.006 0.000 1.241 21 Y CB 1.483 39.925 38.460 -0.029 0.000 1.105 21 Y HN 0.286 nan 8.280 nan 0.000 0.503 22 T N -2.207 112.430 114.554 0.139 0.000 3.087 22 T HA 0.370 4.721 4.350 0.002 0.000 0.283 22 T C 1.206 175.931 174.700 0.041 0.000 0.956 22 T CA 0.086 62.217 62.100 0.052 0.000 0.894 22 T CB 0.092 68.909 68.868 -0.085 0.000 1.160 22 T HN 0.914 nan 8.240 nan 0.000 0.532 23 G N 1.758 110.601 108.800 0.072 0.000 2.137 23 G HA2 -0.244 3.717 3.960 0.002 0.000 0.237 23 G HA3 -0.244 3.717 3.960 0.002 0.000 0.237 23 G C 0.008 174.934 174.900 0.043 0.000 1.002 23 G CA -0.118 45.017 45.100 0.059 0.000 0.702 23 G HN 0.805 nan 8.290 nan 0.000 0.515 24 S N 0.382 116.102 115.700 0.033 0.000 2.537 24 S HA 0.369 4.841 4.470 0.002 0.000 0.286 24 S C 1.106 175.726 174.600 0.033 0.000 1.299 24 S CA 0.599 58.812 58.200 0.023 0.000 1.067 24 S CB 0.332 63.537 63.200 0.007 0.000 0.864 24 S HN 1.114 nan 8.310 nan 0.000 0.494 25 N N -1.253 117.471 118.700 0.040 0.000 2.925 25 N HA -0.151 4.590 4.740 0.002 0.000 0.244 25 N C -0.794 174.752 175.510 0.061 0.000 1.000 25 N CA 0.655 53.735 53.050 0.049 0.000 0.895 25 N CB -1.605 36.904 38.487 0.036 0.000 1.119 25 N HN 0.370 nan 8.380 nan 0.000 0.569 26 V N 0.768 120.722 119.914 0.068 0.000 2.394 26 V HA 0.278 4.399 4.120 0.002 0.000 0.282 26 V C 0.460 176.622 176.094 0.114 0.000 1.031 26 V CA -0.517 61.828 62.300 0.074 0.000 0.881 26 V CB 1.716 33.576 31.823 0.063 0.000 0.982 26 V HN 0.066 nan 8.190 nan 0.000 0.451 27 K N 3.822 124.292 120.400 0.116 0.000 2.234 27 K HA 0.635 4.956 4.320 0.002 0.000 0.277 27 K C -1.077 175.611 176.600 0.147 0.000 1.038 27 K CA -0.432 55.965 56.287 0.184 0.000 0.888 27 K CB 1.731 34.277 32.500 0.076 0.000 1.091 27 K HN 0.485 nan 8.250 nan 0.000 0.467 28 V N 2.219 122.272 119.914 0.233 0.000 2.409 28 V HA 0.456 4.577 4.120 0.002 0.000 0.291 28 V C -0.273 175.976 176.094 0.258 0.000 1.020 28 V CA -1.087 61.321 62.300 0.181 0.000 0.848 28 V CB 1.496 33.398 31.823 0.131 0.000 0.990 28 V HN 0.849 nan 8.190 nan 0.000 0.430 29 A N 4.571 127.513 122.820 0.203 0.000 2.260 29 A HA 0.716 5.037 4.320 0.002 0.000 0.308 29 A C -0.368 177.318 177.584 0.170 0.000 1.254 29 A CA -0.433 51.746 52.037 0.238 0.000 0.874 29 A CB 0.874 20.023 19.000 0.249 0.000 1.153 29 A HN 0.725 nan 8.150 nan 0.000 0.527 30 V N 5.175 125.186 119.914 0.161 0.000 2.304 30 V HA 0.166 4.287 4.120 0.002 0.000 0.262 30 V C -0.044 176.112 176.094 0.104 0.000 1.061 30 V CA 0.110 62.477 62.300 0.112 0.000 0.872 30 V CB 0.134 32.008 31.823 0.086 0.000 1.077 30 V HN 0.713 nan 8.190 nan 0.000 0.480 31 I N 5.288 125.919 120.570 0.102 0.000 2.278 31 I HA 0.386 4.557 4.170 0.002 0.000 0.296 31 I C 0.359 176.532 176.117 0.094 0.000 1.121 31 I CA 0.653 62.009 61.300 0.093 0.000 1.267 31 I CB 0.057 38.108 38.000 0.086 0.000 1.447 31 I HN 0.635 nan 8.210 nan 0.000 0.509 32 D N 2.176 122.632 120.400 0.093 0.000 3.309 32 D HA 0.101 4.742 4.640 0.002 0.000 0.335 32 D C 0.509 176.864 176.300 0.092 0.000 1.393 32 D CA -0.170 53.901 54.000 0.118 0.000 0.963 32 D CB 1.468 42.362 40.800 0.158 0.000 1.431 32 D HN 0.264 nan 8.370 nan 0.000 0.583 33 S N -0.107 115.656 115.700 0.106 0.000 2.720 33 S HA 0.422 4.893 4.470 0.002 0.000 0.222 33 S C 0.922 175.539 174.600 0.027 0.000 0.958 33 S CA 1.049 59.290 58.200 0.068 0.000 0.943 33 S CB -0.421 62.832 63.200 0.089 0.000 0.779 33 S HN 0.935 nan 8.310 nan 0.000 0.526 34 G N 0.336 109.142 108.800 0.011 0.000 2.655 34 G HA2 -0.018 3.943 3.960 0.002 0.000 0.680 34 G HA3 -0.018 3.943 3.960 0.002 0.000 0.680 34 G C -1.031 173.880 174.900 0.019 0.000 1.302 34 G CA -0.513 44.571 45.100 -0.027 0.000 0.872 34 G HN 0.647 nan 8.290 nan 0.000 0.540 35 I N -0.324 120.264 120.570 0.031 0.000 2.619 35 I HA 0.354 4.525 4.170 0.002 0.000 0.292 35 I C -0.895 175.278 176.117 0.094 0.000 1.100 35 I CA -0.817 60.520 61.300 0.062 0.000 1.043 35 I CB 2.254 40.298 38.000 0.073 0.000 1.239 35 I HN 0.530 nan 8.210 nan 0.000 0.420 36 D N 3.275 123.717 120.400 0.071 0.000 2.383 36 D HA 0.058 4.699 4.640 0.002 0.000 0.245 36 D C 1.321 177.674 176.300 0.088 0.000 1.263 36 D CA 0.093 54.143 54.000 0.082 0.000 0.936 36 D CB 0.882 41.725 40.800 0.071 0.000 1.053 36 D HN 0.579 nan 8.370 nan 0.000 0.507 37 S N 1.736 117.496 115.700 0.101 0.000 2.442 37 S HA -0.215 4.257 4.470 0.002 0.000 0.236 37 S C 1.846 176.443 174.600 -0.005 0.000 1.007 37 S CA 1.068 59.280 58.200 0.020 0.000 0.965 37 S CB -0.405 62.748 63.200 -0.079 0.000 0.773 37 S HN 0.392 nan 8.310 nan 0.000 0.504 38 S N 0.325 116.035 115.700 0.017 0.000 2.481 38 S HA -0.039 4.433 4.470 0.002 0.000 0.231 38 S C 0.818 175.414 174.600 -0.007 0.000 0.996 38 S CA -0.180 58.016 58.200 -0.006 0.000 0.942 38 S CB -0.931 62.260 63.200 -0.015 0.000 0.768 38 S HN 0.683 nan 8.310 nan 0.000 0.520 39 H N 3.748 122.790 119.070 -0.048 0.000 2.975 39 H HA 0.171 4.728 4.556 0.002 0.000 0.303 39 H C -1.754 173.549 175.328 -0.042 0.000 1.023 39 H CA -1.281 54.730 56.048 -0.062 0.000 1.473 39 H CB 1.326 31.035 29.762 -0.088 0.000 1.498 39 H HN 0.151 nan 8.280 nan 0.000 0.549 40 P HA -0.116 nan 4.420 nan 0.000 0.219 40 P C 0.758 178.160 177.300 0.169 0.000 1.146 40 P CA 1.106 64.237 63.100 0.051 0.000 0.808 40 P CB 0.391 32.080 31.700 -0.018 0.000 0.779 41 D N -1.418 119.222 120.400 0.400 0.000 2.340 41 D HA 0.162 4.803 4.640 0.002 0.000 0.217 41 D C 0.102 176.457 176.300 0.092 0.000 1.081 41 D CA 0.185 54.338 54.000 0.255 0.000 0.842 41 D CB -0.104 40.912 40.800 0.360 0.000 0.934 41 D HN 0.098 nan 8.370 nan 0.000 0.511 42 L N 0.193 121.462 121.223 0.076 0.000 2.381 42 L HA 0.480 4.821 4.340 0.002 0.000 0.268 42 L C -0.392 176.473 176.870 -0.008 0.000 0.997 42 L CA -1.096 53.743 54.840 -0.002 0.000 0.818 42 L CB 2.280 44.314 42.059 -0.041 0.000 1.310 42 L HN -0.379 nan 8.230 nan 0.000 0.416 43 K N 1.828 122.208 120.400 -0.035 0.000 2.483 43 K HA 0.530 4.851 4.320 0.002 0.000 0.256 43 K C -1.435 175.114 176.600 -0.085 0.000 0.961 43 K CA -0.384 55.867 56.287 -0.061 0.000 0.873 43 K CB 1.532 33.996 32.500 -0.060 0.000 1.107 43 K HN 0.300 nan 8.250 nan 0.000 0.432 44 V N 4.565 124.407 119.914 -0.120 0.000 2.383 44 V HA 0.336 4.457 4.120 0.002 0.000 0.275 44 V C 0.962 176.907 176.094 -0.248 0.000 1.036 44 V CA -0.169 62.042 62.300 -0.148 0.000 0.889 44 V CB 0.995 32.766 31.823 -0.087 0.000 0.985 44 V HN 0.987 nan 8.190 nan 0.000 0.459 45 A N 3.780 126.409 122.820 -0.318 0.000 1.975 45 A HA 0.609 4.930 4.320 0.002 0.000 0.215 45 A C 1.164 178.504 177.584 -0.406 0.000 1.170 45 A CA 1.187 52.974 52.037 -0.417 0.000 0.656 45 A CB -0.071 18.588 19.000 -0.568 0.000 0.821 45 A HN 1.263 nan 8.150 nan 0.000 0.449 46 G N -3.777 104.816 108.800 -0.345 0.000 2.356 46 G HA2 0.588 4.550 3.960 0.002 0.000 0.281 46 G HA3 0.588 4.550 3.960 0.002 0.000 0.281 46 G C -0.100 175.061 174.900 0.435 0.000 1.246 46 G CA 0.210 45.390 45.100 0.132 0.000 0.889 46 G HN 1.832 nan 8.290 nan 0.000 0.486 47 G N -1.895 107.208 108.800 0.504 0.000 2.346 47 G HA2 0.663 4.624 3.960 0.002 0.000 0.294 47 G HA3 0.663 4.624 3.960 0.002 0.000 0.294 47 G C -0.688 173.983 174.900 -0.383 0.000 1.294 47 G CA 0.997 46.094 45.100 -0.004 0.000 0.962 47 G HN 2.596 nan 8.290 nan 0.000 0.508 48 A N -1.248 121.088 122.820 -0.806 0.000 2.594 48 A HA 0.930 5.251 4.320 0.002 0.000 0.296 48 A C -0.398 176.675 177.584 -0.852 0.000 1.061 48 A CA 0.684 52.177 52.037 -0.907 0.000 0.689 48 A CB 1.383 19.546 19.000 -1.395 0.000 1.280 48 A HN 2.178 nan 8.150 nan 0.000 0.406 49 S N -0.045 115.153 115.700 -0.837 0.000 2.489 49 S HA 0.725 5.197 4.470 0.002 0.000 0.291 49 S C -0.614 173.423 174.600 -0.938 0.000 1.151 49 S CA -0.356 57.437 58.200 -0.679 0.000 1.082 49 S CB 0.036 62.949 63.200 -0.478 0.000 1.019 49 S HN 0.596 nan 8.310 nan 0.000 0.492 50 F N 2.835 122.618 119.950 -0.278 0.000 2.688 50 F HA 0.334 4.862 4.527 0.001 0.000 0.310 50 F C 0.122 175.607 175.800 -0.525 0.000 1.098 50 F CA -0.326 57.516 58.000 -0.263 0.000 1.228 50 F CB 0.628 39.567 39.000 -0.102 0.000 1.042 50 F HN 0.258 nan 8.300 nan 0.000 0.557 51 V N 2.901 122.495 119.914 -0.532 0.000 2.368 51 V HA 0.145 4.267 4.120 0.002 0.000 0.266 51 V C -1.447 174.246 176.094 -0.670 0.000 1.045 51 V CA -1.330 60.420 62.300 -0.918 0.000 0.899 51 V CB 1.187 32.663 31.823 -0.579 0.000 1.006 51 V HN -0.034 nan 8.190 nan 0.000 0.470 52 P HA -0.145 nan 4.420 nan 0.000 0.216 52 P C 1.516 178.666 177.300 -0.250 0.000 1.150 52 P CA 1.542 64.415 63.100 -0.378 0.000 0.843 52 P CB 0.215 31.757 31.700 -0.264 0.000 0.787 53 S N -2.312 113.241 115.700 -0.244 0.000 2.556 53 S HA 0.120 4.591 4.470 0.002 0.000 0.216 53 S C 0.553 175.067 174.600 -0.143 0.000 0.970 53 S CA -0.096 58.017 58.200 -0.144 0.000 0.912 53 S CB -0.462 62.692 63.200 -0.077 0.000 0.790 53 S HN 0.101 nan 8.310 nan 0.000 0.504 54 E N 1.670 121.752 120.200 -0.197 0.000 2.914 54 E HA 0.169 4.520 4.350 0.002 0.000 0.246 54 E C 0.208 176.677 176.600 -0.218 0.000 1.146 54 E CA -0.086 56.211 56.400 -0.173 0.000 0.803 54 E CB 1.117 30.730 29.700 -0.144 0.000 1.409 54 E HN 0.490 nan 8.360 nan 0.000 0.392 55 T N -0.936 113.501 114.554 -0.196 0.000 3.072 55 T HA -0.062 4.289 4.350 0.002 0.000 0.266 55 T C 0.830 175.386 174.700 -0.239 0.000 1.127 55 T CA 0.237 62.205 62.100 -0.220 0.000 1.107 55 T CB 0.003 68.767 68.868 -0.172 0.000 0.910 55 T HN 0.067 nan 8.240 nan 0.000 0.513 56 N N 2.500 121.073 118.700 -0.210 0.000 2.437 56 N HA 0.297 5.038 4.740 0.002 0.000 0.259 56 N C -2.004 173.307 175.510 -0.332 0.000 0.983 56 N CA -2.667 50.243 53.050 -0.233 0.000 0.937 56 N CB 2.108 40.528 38.487 -0.111 0.000 1.122 56 N HN -0.011 nan 8.380 nan 0.000 0.499 57 P HA 0.025 nan 4.420 nan 0.000 0.229 57 P C 0.049 177.011 177.300 -0.564 0.000 1.160 57 P CA 0.821 63.525 63.100 -0.660 0.000 0.777 57 P CB -0.040 31.128 31.700 -0.887 0.000 0.814 58 F N -0.539 119.365 119.950 -0.077 0.000 2.668 58 F HA 0.384 4.913 4.527 0.003 0.000 0.297 58 F C 0.953 176.728 175.800 -0.042 0.000 1.124 58 F CA -0.540 57.427 58.000 -0.055 0.000 1.353 58 F CB -0.366 38.601 39.000 -0.055 0.000 0.992 58 F HN -0.105 nan 8.300 nan 0.000 0.524 59 Q N 1.246 121.058 119.800 0.019 0.000 2.363 59 Q HA 0.197 4.538 4.340 0.002 0.000 0.265 59 Q C -1.393 174.601 176.000 -0.010 0.000 1.032 59 Q CA -0.485 55.323 55.803 0.008 0.000 0.746 59 Q CB 1.249 29.979 28.738 -0.014 0.000 1.237 59 Q HN 0.028 nan 8.270 nan 0.000 0.475 60 D N 2.435 122.844 120.400 0.015 0.000 2.412 60 D HA 0.149 4.790 4.640 0.002 0.000 0.224 60 D C 0.128 176.438 176.300 0.018 0.000 1.093 60 D CA -0.188 53.823 54.000 0.018 0.000 0.850 60 D CB 0.808 41.629 40.800 0.034 0.000 1.046 60 D HN 0.432 nan 8.370 nan 0.000 0.507 61 N N 3.231 121.937 118.700 0.010 0.000 2.412 61 N HA -0.070 4.671 4.740 0.002 0.000 0.184 61 N C 0.927 176.449 175.510 0.020 0.000 1.101 61 N CA 0.056 53.113 53.050 0.011 0.000 0.881 61 N CB 0.276 38.763 38.487 -0.000 0.000 0.969 61 N HN 0.505 nan 8.380 nan 0.000 0.459 62 N N 0.683 119.402 118.700 0.033 0.000 2.414 62 N HA -0.100 4.641 4.740 0.002 0.000 0.189 62 N C 0.783 176.328 175.510 0.057 0.000 1.039 62 N CA 1.806 54.883 53.050 0.045 0.000 0.889 62 N CB 0.453 38.971 38.487 0.052 0.000 1.085 62 N HN 0.137 nan 8.380 nan 0.000 0.442 63 S N -1.756 113.986 115.700 0.070 0.000 1.513 63 S HA -0.185 4.286 4.470 0.002 0.000 0.248 63 S C 1.233 175.896 174.600 0.105 0.000 0.861 63 S CA 0.789 59.033 58.200 0.072 0.000 1.179 63 S CB -2.154 61.077 63.200 0.052 0.000 1.374 63 S HN 0.570 nan 8.310 nan 0.000 0.512 64 H N 1.997 121.081 119.070 0.024 0.000 2.265 64 H HA -0.035 4.522 4.556 0.002 0.000 0.295 64 H C 2.325 177.688 175.328 0.057 0.000 1.084 64 H CA 2.725 58.791 56.048 0.030 0.000 1.261 64 H CB -0.986 28.782 29.762 0.011 0.000 1.360 64 H HN 0.684 nan 8.280 nan 0.000 0.487 65 G N -0.897 107.999 108.800 0.160 0.000 2.432 65 G HA2 -0.219 3.743 3.960 0.002 0.000 0.219 65 G HA3 -0.219 3.743 3.960 0.002 0.000 0.219 65 G C 1.763 176.682 174.900 0.032 0.000 1.135 65 G CA 1.195 46.350 45.100 0.091 0.000 0.767 65 G HN 0.426 nan 8.290 nan 0.000 0.550 66 T N -0.390 114.183 114.554 0.031 0.000 2.777 66 T HA -0.082 4.269 4.350 0.002 0.000 0.266 66 T C 2.034 176.700 174.700 -0.058 0.000 1.040 66 T CA 1.085 63.176 62.100 -0.015 0.000 1.141 66 T CB -0.332 68.532 68.868 -0.007 0.000 0.868 66 T HN 0.360 nan 8.240 nan 0.000 0.444 67 H N 0.787 119.795 119.070 -0.104 0.000 2.357 67 H HA -0.002 4.556 4.556 0.002 0.000 0.301 67 H C 2.252 177.497 175.328 -0.138 0.000 1.082 67 H CA 1.244 57.218 56.048 -0.123 0.000 1.342 67 H CB -0.299 29.394 29.762 -0.115 0.000 1.389 67 H HN 0.149 nan 8.280 nan 0.000 0.511 68 V N 1.225 121.106 119.914 -0.055 0.000 2.295 68 V HA -0.265 3.857 4.120 0.002 0.000 0.246 68 V C 3.028 179.069 176.094 -0.087 0.000 1.049 68 V CA 1.685 63.938 62.300 -0.078 0.000 1.024 68 V CB -1.203 30.572 31.823 -0.080 0.000 0.648 68 V HN 0.547 nan 8.190 nan 0.000 0.447 69 A N 0.452 123.231 122.820 -0.069 0.000 1.933 69 A HA -0.093 4.228 4.320 0.002 0.000 0.218 69 A C 2.397 179.915 177.584 -0.109 0.000 1.175 69 A CA 1.893 53.893 52.037 -0.061 0.000 0.628 69 A CB -1.165 17.815 19.000 -0.034 0.000 0.814 69 A HN 0.548 nan 8.150 nan 0.000 0.444 70 G N -1.219 107.478 108.800 -0.173 0.000 2.432 70 G HA2 -0.114 3.847 3.960 0.002 0.000 0.219 70 G HA3 -0.114 3.847 3.960 0.002 0.000 0.219 70 G C 1.523 176.302 174.900 -0.202 0.000 1.135 70 G CA 1.599 46.575 45.100 -0.207 0.000 0.767 70 G HN 0.442 nan 8.290 nan 0.000 0.550 71 T N 0.915 115.323 114.554 -0.243 0.000 2.737 71 T HA -0.085 4.266 4.350 0.002 0.000 0.265 71 T C 2.601 177.166 174.700 -0.225 0.000 1.038 71 T CA 1.233 63.159 62.100 -0.290 0.000 1.144 71 T CB -0.242 68.404 68.868 -0.370 0.000 0.866 71 T HN 0.086 nan 8.240 nan 0.000 0.434 72 V N 1.334 121.161 119.914 -0.144 0.000 2.223 72 V HA -0.013 4.109 4.120 0.002 0.000 0.244 72 V C 2.112 178.176 176.094 -0.049 0.000 1.045 72 V CA 1.796 64.052 62.300 -0.073 0.000 1.000 72 V CB -0.745 31.064 31.823 -0.025 0.000 0.635 72 V HN 0.555 nan 8.190 nan 0.000 0.445 73 A N -0.939 121.848 122.820 -0.054 0.000 2.594 73 A HA 0.728 5.049 4.320 0.002 0.000 0.292 73 A C 0.628 178.180 177.584 -0.052 0.000 1.026 73 A CA 0.314 52.327 52.037 -0.040 0.000 0.983 73 A CB -0.210 18.780 19.000 -0.016 0.000 1.233 73 A HN 0.539 nan 8.150 nan 0.000 0.519 74 A N 0.776 123.556 122.820 -0.066 0.000 2.522 74 A HA 0.494 4.815 4.320 0.002 0.000 0.256 74 A C 0.393 177.954 177.584 -0.037 0.000 1.086 74 A CA 0.034 52.040 52.037 -0.053 0.000 0.763 74 A CB -0.363 18.607 19.000 -0.050 0.000 1.024 74 A HN 0.612 nan 8.150 nan 0.000 0.502 75 L N 2.686 123.896 121.223 -0.021 0.000 2.485 75 L HA 0.007 4.348 4.340 0.002 0.000 0.275 75 L C 1.247 178.099 176.870 -0.030 0.000 1.207 75 L CA 0.060 54.883 54.840 -0.027 0.000 0.855 75 L CB 0.175 42.228 42.059 -0.011 0.000 1.114 75 L HN 0.827 nan 8.230 nan 0.000 0.485 76 N N 2.768 121.434 118.700 -0.058 0.000 2.439 76 N HA 0.089 4.830 4.740 0.002 0.000 0.243 76 N C -0.886 174.602 175.510 -0.038 0.000 1.088 76 N CA -0.344 52.670 53.050 -0.060 0.000 0.940 76 N CB 0.187 38.612 38.487 -0.103 0.000 1.180 76 N HN 0.747 nan 8.380 nan 0.000 0.505 77 N N 0.169 118.855 118.700 -0.022 0.000 3.522 77 N HA 0.078 4.819 4.740 0.002 0.000 0.328 77 N C 0.080 175.583 175.510 -0.012 0.000 1.623 77 N CA -0.570 52.472 53.050 -0.013 0.000 0.812 77 N CB 0.095 38.581 38.487 -0.001 0.000 2.008 77 N HN 0.121 nan 8.380 nan 0.000 0.601 78 S N -1.410 114.285 115.700 -0.009 0.000 2.593 78 S HA 0.272 4.743 4.470 0.002 0.000 0.217 78 S C 0.721 175.310 174.600 -0.017 0.000 0.966 78 S CA -0.287 57.906 58.200 -0.012 0.000 0.914 78 S CB -1.260 61.934 63.200 -0.009 0.000 0.776 78 S HN 0.601 nan 8.310 nan 0.000 0.523 79 I N -3.751 116.812 120.570 -0.011 0.000 2.957 79 I HA 0.868 5.039 4.170 0.002 0.000 0.310 79 I C 1.037 177.118 176.117 -0.060 0.000 1.063 79 I CA -0.449 60.841 61.300 -0.016 0.000 1.033 79 I CB 1.216 39.244 38.000 0.046 0.000 1.230 79 I HN 0.219 nan 8.210 nan 0.000 0.447 80 G N 2.699 111.366 108.800 -0.222 0.000 2.660 80 G HA2 -0.223 3.739 3.960 0.002 0.000 0.321 80 G HA3 -0.223 3.739 3.960 0.002 0.000 0.321 80 G C 0.230 174.882 174.900 -0.413 0.000 1.246 80 G CA 1.390 46.104 45.100 -0.643 0.000 1.000 80 G HN 1.795 nan 8.290 nan 0.000 0.550 81 V N -2.057 117.750 119.914 -0.178 0.000 3.234 81 V HA 0.908 5.029 4.120 0.002 0.000 0.317 81 V C -0.046 176.033 176.094 -0.025 0.000 1.147 81 V CA -0.345 61.912 62.300 -0.072 0.000 1.037 81 V CB 1.750 33.563 31.823 -0.017 0.000 1.148 81 V HN 1.572 nan 8.190 nan 0.000 0.455 82 L N 1.461 122.674 121.223 -0.016 0.000 2.381 82 L HA 0.907 5.248 4.340 0.002 0.000 0.274 82 L C 0.364 177.233 176.870 -0.003 0.000 0.988 82 L CA 0.354 55.194 54.840 -0.000 0.000 0.824 82 L CB 1.103 43.181 42.059 0.031 0.000 1.263 82 L HN 1.119 nan 8.230 nan 0.000 0.410 83 G N 2.940 111.729 108.800 -0.019 0.000 2.562 83 G HA2 0.418 4.379 3.960 0.002 0.000 0.275 83 G HA3 0.418 4.379 3.960 0.002 0.000 0.275 83 G C 0.751 175.686 174.900 0.059 0.000 1.196 83 G CA -0.198 44.885 45.100 -0.030 0.000 0.908 83 G HN 0.552 nan 8.290 nan 0.000 0.524 84 V N 0.854 120.793 119.914 0.041 0.000 2.261 84 V HA 0.013 4.134 4.120 0.002 0.000 0.246 84 V C 2.017 178.262 176.094 0.252 0.000 1.047 84 V CA 2.294 64.672 62.300 0.129 0.000 1.015 84 V CB -0.576 31.271 31.823 0.041 0.000 0.642 84 V HN 0.853 nan 8.190 nan 0.000 0.446 85 A N 0.043 122.928 122.820 0.107 0.000 3.105 85 A HA 0.552 4.874 4.320 0.002 0.000 0.336 85 A C -1.471 176.108 177.584 -0.009 0.000 1.042 85 A CA -0.984 51.094 52.037 0.070 0.000 0.851 85 A CB 0.297 19.339 19.000 0.070 0.000 1.068 85 A HN 0.356 nan 8.150 nan 0.000 0.477 86 P HA -0.100 nan 4.420 nan 0.000 0.223 86 P C 0.988 178.242 177.300 -0.076 0.000 1.144 86 P CA 1.375 64.411 63.100 -0.106 0.000 0.783 86 P CB 0.272 31.860 31.700 -0.187 0.000 0.771 87 S N -1.297 114.365 115.700 -0.062 0.000 2.556 87 S HA 0.349 4.820 4.470 0.002 0.000 0.216 87 S C 1.025 175.622 174.600 -0.005 0.000 0.970 87 S CA -0.281 57.898 58.200 -0.036 0.000 0.912 87 S CB -0.193 62.984 63.200 -0.038 0.000 0.790 87 S HN 0.203 nan 8.310 nan 0.000 0.504 88 A N 1.639 124.465 122.820 0.009 0.000 2.445 88 A HA 0.438 4.759 4.320 0.002 0.000 0.242 88 A C 0.359 177.967 177.584 0.042 0.000 1.075 88 A CA -0.179 51.882 52.037 0.040 0.000 0.777 88 A CB 0.187 19.218 19.000 0.051 0.000 1.013 88 A HN 0.233 nan 8.150 nan 0.000 0.493 89 S N 1.591 117.341 115.700 0.084 0.000 2.494 89 S HA 0.261 4.732 4.470 0.002 0.000 0.312 89 S C -0.197 174.484 174.600 0.136 0.000 1.121 89 S CA -0.217 58.036 58.200 0.088 0.000 1.068 89 S CB -0.406 62.898 63.200 0.173 0.000 1.141 89 S HN 0.547 nan 8.310 nan 0.000 0.527 90 L N 5.123 126.351 121.223 0.009 0.000 2.313 90 L HA 0.364 4.705 4.340 0.002 0.000 0.282 90 L C -1.214 175.622 176.870 -0.057 0.000 1.092 90 L CA 0.122 54.986 54.840 0.041 0.000 0.831 90 L CB 0.003 42.070 42.059 0.013 0.000 1.159 90 L HN 0.494 nan 8.230 nan 0.000 0.442 91 Y N 3.869 124.251 120.300 0.137 0.000 2.341 91 Y HA 0.632 5.183 4.550 0.002 0.000 0.338 91 Y C 0.284 176.256 175.900 0.119 0.000 0.965 91 Y CA -0.837 57.374 58.100 0.184 0.000 1.108 91 Y CB 1.781 40.412 38.460 0.284 0.000 1.180 91 Y HN 0.648 nan 8.280 nan 0.000 0.458 92 A N 3.636 126.573 122.820 0.195 0.000 2.294 92 A HA 0.615 4.937 4.320 0.002 0.000 0.316 92 A C -0.973 176.540 177.584 -0.118 0.000 1.359 92 A CA -0.537 51.527 52.037 0.046 0.000 0.956 92 A CB -0.180 18.847 19.000 0.045 0.000 1.155 92 A HN 0.538 nan 8.150 nan 0.000 0.544 93 V N 4.227 124.102 119.914 -0.066 0.000 2.275 93 V HA 0.208 4.330 4.120 0.002 0.000 0.272 93 V C 0.406 176.479 176.094 -0.034 0.000 1.028 93 V CA -0.522 61.707 62.300 -0.120 0.000 0.810 93 V CB 0.755 32.576 31.823 -0.003 0.000 1.043 93 V HN 0.859 nan 8.190 nan 0.000 0.453 94 K N 3.596 123.929 120.400 -0.111 0.000 2.310 94 K HA 0.346 4.668 4.320 0.002 0.000 0.290 94 K C 0.667 177.287 176.600 0.034 0.000 1.077 94 K CA -0.084 56.159 56.287 -0.072 0.000 0.922 94 K CB 1.154 33.553 32.500 -0.168 0.000 1.057 94 K HN 0.597 nan 8.250 nan 0.000 0.479 95 V N 2.727 122.703 119.914 0.104 0.000 3.562 95 V HA 0.281 4.402 4.120 0.002 0.000 0.270 95 V C -0.092 176.188 176.094 0.310 0.000 1.418 95 V CA -0.272 62.161 62.300 0.223 0.000 1.033 95 V CB -0.038 31.902 31.823 0.196 0.000 0.820 95 V HN 0.454 nan 8.190 nan 0.000 0.441 96 L N 1.976 123.315 121.223 0.193 0.000 2.329 96 L HA 0.899 5.241 4.340 0.002 0.000 0.279 96 L C 0.883 177.836 176.870 0.139 0.000 1.014 96 L CA -0.208 54.745 54.840 0.188 0.000 0.814 96 L CB 1.285 43.396 42.059 0.087 0.000 1.257 96 L HN 0.203 nan 8.230 nan 0.000 0.424 97 G N 0.654 109.567 108.800 0.187 0.000 2.535 97 G HA2 0.406 4.368 3.960 0.002 0.000 0.282 97 G HA3 0.406 4.368 3.960 0.002 0.000 0.282 97 G C 0.954 175.889 174.900 0.059 0.000 1.350 97 G CA 0.072 45.233 45.100 0.102 0.000 1.039 97 G HN 0.794 nan 8.290 nan 0.000 0.509 98 A N -0.282 122.561 122.820 0.038 0.000 1.978 98 A HA -0.102 4.220 4.320 0.002 0.000 0.220 98 A C 1.927 179.525 177.584 0.025 0.000 1.170 98 A CA 2.326 54.378 52.037 0.025 0.000 0.636 98 A CB -0.448 18.561 19.000 0.015 0.000 0.810 98 A HN 0.672 nan 8.150 nan 0.000 0.448 99 D N -1.812 118.606 120.400 0.031 0.000 2.363 99 D HA 0.183 4.824 4.640 0.002 0.000 0.220 99 D C 1.245 177.545 176.300 0.000 0.000 0.994 99 D CA 1.142 55.153 54.000 0.019 0.000 0.890 99 D CB -0.673 40.142 40.800 0.026 0.000 0.906 99 D HN 0.858 nan 8.370 nan 0.000 0.530 100 G N 0.122 108.920 108.800 -0.003 0.000 2.179 100 G HA2 -0.271 3.691 3.960 0.002 0.000 0.260 100 G HA3 -0.271 3.691 3.960 0.002 0.000 0.260 100 G C 0.313 175.183 174.900 -0.051 0.000 0.977 100 G CA 0.639 45.706 45.100 -0.055 0.000 0.641 100 G HN 0.899 nan 8.290 nan 0.000 0.533 101 S N -0.715 114.988 115.700 0.004 0.000 2.638 101 S HA 0.919 5.390 4.470 0.002 0.000 0.298 101 S C 0.137 174.775 174.600 0.064 0.000 1.111 101 S CA 0.345 58.548 58.200 0.006 0.000 1.027 101 S CB 2.687 65.881 63.200 -0.011 0.000 1.064 101 S HN 1.886 nan 8.310 nan 0.000 0.525 102 G N 0.611 109.402 108.800 -0.015 0.000 2.698 102 G HA2 0.502 4.464 3.960 0.002 0.000 0.293 102 G HA3 0.502 4.464 3.960 0.002 0.000 0.293 102 G C -1.651 173.012 174.900 -0.395 0.000 1.437 102 G CA -0.794 44.239 45.100 -0.111 0.000 0.852 102 G HN 0.604 nan 8.290 nan 0.000 0.499 103 Q N 0.045 119.215 119.800 -1.050 0.000 2.340 103 Q HA 0.201 4.543 4.340 0.002 0.000 0.249 103 Q C 0.559 176.366 176.000 -0.321 0.000 0.957 103 Q CA -0.480 54.826 55.803 -0.829 0.000 0.882 103 Q CB 1.210 29.138 28.738 -1.349 0.000 1.235 103 Q HN 0.622 nan 8.270 nan 0.000 0.439 104 Y N 1.066 121.193 120.300 -0.288 0.000 2.193 104 Y HA -0.312 4.240 4.550 0.002 0.000 0.285 104 Y C 2.506 178.361 175.900 -0.075 0.000 1.166 104 Y CA 1.920 59.939 58.100 -0.136 0.000 1.181 104 Y CB -0.479 37.918 38.460 -0.105 0.000 0.976 104 Y HN 0.709 nan 8.280 nan 0.000 0.520 105 S N -1.025 114.707 115.700 0.054 0.000 2.370 105 S HA -0.226 4.246 4.470 0.002 0.000 0.226 105 S C 1.800 176.519 174.600 0.199 0.000 1.033 105 S CA 1.425 59.684 58.200 0.100 0.000 1.011 105 S CB -1.041 62.228 63.200 0.115 0.000 0.852 105 S HN 0.500 nan 8.310 nan 0.000 0.457 106 W N 1.812 123.133 121.300 0.035 0.000 2.379 106 W HA 0.204 4.865 4.660 0.001 0.000 0.307 106 W C 2.288 178.786 176.519 -0.035 0.000 1.200 106 W CA -0.518 56.850 57.345 0.038 0.000 1.297 106 W CB -1.563 27.944 29.460 0.077 0.000 1.140 106 W HN 0.331 nan 8.180 nan 0.000 0.507 107 I N 0.205 120.860 120.570 0.142 0.000 2.179 107 I HA -0.290 3.881 4.170 0.002 0.000 0.242 107 I C 2.292 178.375 176.117 -0.056 0.000 1.088 107 I CA 1.504 62.808 61.300 0.006 0.000 1.357 107 I CB -0.817 37.121 38.000 -0.103 0.000 1.051 107 I HN -0.200 nan 8.210 nan 0.000 0.409 108 I N 0.813 121.350 120.570 -0.055 0.000 2.252 108 I HA -0.258 3.914 4.170 0.002 0.000 0.245 108 I C 2.161 178.202 176.117 -0.126 0.000 1.102 108 I CA 1.216 62.477 61.300 -0.065 0.000 1.385 108 I CB -0.631 37.353 38.000 -0.026 0.000 1.064 108 I HN 0.255 nan 8.210 nan 0.000 0.414 109 N N 1.220 119.813 118.700 -0.178 0.000 2.149 109 N HA -0.136 4.606 4.740 0.002 0.000 0.188 109 N C 1.956 176.928 175.510 -0.897 0.000 1.019 109 N CA 1.625 54.408 53.050 -0.445 0.000 0.857 109 N CB -0.780 37.486 38.487 -0.368 0.000 0.997 109 N HN 0.474 nan 8.380 nan 0.000 0.426 110 G N 1.079 109.461 108.800 -0.698 0.000 2.402 110 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 110 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 110 G C 1.674 176.532 174.900 -0.070 0.000 1.162 110 G CA 0.410 45.270 45.100 -0.400 0.000 0.777 110 G HN 0.264 nan 8.290 nan 0.000 0.539 111 I N 0.482 121.011 120.570 -0.068 0.000 2.142 111 I HA -0.114 4.057 4.170 0.002 0.000 0.240 111 I C 2.714 178.827 176.117 -0.007 0.000 1.078 111 I CA 1.042 62.337 61.300 -0.007 0.000 1.343 111 I CB -0.187 37.801 38.000 -0.020 0.000 1.046 111 I HN 0.047 nan 8.210 nan 0.000 0.405 112 E N 0.023 120.190 120.200 -0.055 0.000 2.130 112 E HA -0.288 4.064 4.350 0.002 0.000 0.196 112 E C 1.827 178.421 176.600 -0.009 0.000 0.998 112 E CA 1.504 57.877 56.400 -0.045 0.000 0.806 112 E CB -0.361 29.304 29.700 -0.059 0.000 0.738 112 E HN 0.621 nan 8.360 nan 0.000 0.459 113 W N 1.386 122.602 121.300 -0.139 0.000 2.355 113 W HA -0.174 4.486 4.660 0.001 0.000 0.309 113 W C 2.452 178.970 176.519 -0.002 0.000 1.206 113 W CA 2.418 59.762 57.345 -0.003 0.000 1.284 113 W CB -0.376 29.183 29.460 0.164 0.000 1.145 113 W HN 0.050 nan 8.180 nan 0.000 0.502 114 A N 0.175 123.113 122.820 0.197 0.000 1.933 114 A HA -0.183 4.138 4.320 0.002 0.000 0.218 114 A C 1.904 179.410 177.584 -0.131 0.000 1.175 114 A CA 2.083 54.152 52.037 0.054 0.000 0.628 114 A CB -0.949 18.160 19.000 0.182 0.000 0.814 114 A HN 0.409 nan 8.150 nan 0.000 0.444 115 I N -0.304 120.203 120.570 -0.104 0.000 2.193 115 I HA -0.180 3.991 4.170 0.002 0.000 0.240 115 I C 2.918 178.932 176.117 -0.171 0.000 1.084 115 I CA 1.087 62.321 61.300 -0.110 0.000 1.365 115 I CB -0.444 37.515 38.000 -0.070 0.000 1.064 115 I HN 0.274 nan 8.210 nan 0.000 0.410 116 A N 0.724 123.419 122.820 -0.208 0.000 1.978 116 A HA -0.179 4.142 4.320 0.002 0.000 0.220 116 A C 1.914 179.292 177.584 -0.343 0.000 1.170 116 A CA 1.765 53.657 52.037 -0.242 0.000 0.636 116 A CB -0.668 18.197 19.000 -0.225 0.000 0.810 116 A HN 0.482 nan 8.150 nan 0.000 0.448 117 N N 0.086 118.461 118.700 -0.541 0.000 2.322 117 N HA -0.014 4.727 4.740 0.002 0.000 0.194 117 N C -0.615 174.638 175.510 -0.429 0.000 1.126 117 N CA 0.586 53.254 53.050 -0.636 0.000 0.845 117 N CB -0.302 37.390 38.487 -1.325 0.000 0.976 117 N HN 0.644 nan 8.380 nan 0.000 0.475 118 N N 0.362 118.889 118.700 -0.288 0.000 2.758 118 N HA -0.141 4.600 4.740 0.002 0.000 0.248 118 N C -0.704 174.698 175.510 -0.181 0.000 1.076 118 N CA 0.186 53.124 53.050 -0.187 0.000 0.696 118 N CB -0.784 37.624 38.487 -0.131 0.000 0.979 118 N HN 0.164 nan 8.380 nan 0.000 0.550 119 M N 0.625 120.106 119.600 -0.198 0.000 2.219 119 M HA 0.057 4.538 4.480 0.002 0.000 0.353 119 M C 1.181 177.450 176.300 -0.051 0.000 1.304 119 M CA 0.547 55.764 55.300 -0.137 0.000 1.115 119 M CB 0.392 32.939 32.600 -0.089 0.000 1.664 119 M HN 0.106 nan 8.290 nan 0.000 0.459 120 D N 1.951 122.341 120.400 -0.017 0.000 2.137 120 D HA 0.032 4.673 4.640 0.002 0.000 0.202 120 D C 0.255 176.576 176.300 0.035 0.000 0.970 120 D CA 1.224 55.234 54.000 0.017 0.000 0.837 120 D CB 0.527 41.347 40.800 0.034 0.000 0.981 120 D HN 0.330 nan 8.370 nan 0.000 0.475 121 V N 1.286 121.228 119.914 0.047 0.000 2.686 121 V HA 0.371 4.492 4.120 0.002 0.000 0.306 121 V C -0.290 175.845 176.094 0.069 0.000 1.065 121 V CA -0.734 61.602 62.300 0.060 0.000 0.894 121 V CB 2.628 34.493 31.823 0.070 0.000 1.004 121 V HN -0.129 nan 8.190 nan 0.000 0.424 122 I N 3.577 124.186 120.570 0.066 0.000 2.441 122 I HA 0.450 4.622 4.170 0.002 0.000 0.295 122 I C -0.241 175.920 176.117 0.074 0.000 0.994 122 I CA -0.274 61.072 61.300 0.077 0.000 1.144 122 I CB 1.859 39.899 38.000 0.067 0.000 1.314 122 I HN 0.695 nan 8.210 nan 0.000 0.445 123 N N 6.734 125.482 118.700 0.081 0.000 2.372 123 N HA 0.551 5.292 4.740 0.002 0.000 0.285 123 N C -1.253 174.303 175.510 0.077 0.000 1.008 123 N CA -0.461 52.633 53.050 0.075 0.000 0.880 123 N CB 1.134 39.663 38.487 0.070 0.000 1.239 123 N HN 0.487 nan 8.380 nan 0.000 0.484 124 M N 2.540 122.182 119.600 0.071 0.000 1.998 124 M HA 0.204 4.686 4.480 0.002 0.000 0.289 124 M C -0.402 175.945 176.300 0.078 0.000 0.886 124 M CA -0.386 54.955 55.300 0.068 0.000 0.853 124 M CB 1.224 33.854 32.600 0.049 0.000 1.462 124 M HN 0.440 nan 8.290 nan 0.000 0.375 125 S N 3.574 119.341 115.700 0.112 0.000 3.456 125 S HA 0.336 4.807 4.470 0.002 0.000 0.229 125 S C -0.314 174.398 174.600 0.187 0.000 1.416 125 S CA -0.316 57.980 58.200 0.160 0.000 1.197 125 S CB -1.035 62.265 63.200 0.166 0.000 1.201 125 S HN 0.561 nan 8.310 nan 0.000 0.479 126 L N -2.869 118.406 121.223 0.087 0.000 2.568 126 L HA 1.078 5.419 4.340 0.002 0.000 0.257 126 L C -0.447 176.432 176.870 0.016 0.000 1.024 126 L CA -0.763 54.095 54.840 0.030 0.000 0.854 126 L CB 1.155 43.216 42.059 0.003 0.000 1.460 126 L HN 0.047 nan 8.230 nan 0.000 0.409 127 G N -1.428 107.377 108.800 0.007 0.000 2.547 127 G HA2 0.685 4.647 3.960 0.002 0.000 0.291 127 G HA3 0.685 4.647 3.960 0.002 0.000 0.291 127 G C -1.522 173.417 174.900 0.065 0.000 1.471 127 G CA -0.155 44.960 45.100 0.025 0.000 0.798 127 G HN 1.059 nan 8.290 nan 0.000 0.504 128 G N -0.589 108.295 108.800 0.140 0.000 2.619 128 G HA2 0.743 4.705 3.960 0.002 0.000 0.296 128 G HA3 0.743 4.705 3.960 0.002 0.000 0.296 128 G C -1.590 173.451 174.900 0.236 0.000 1.334 128 G CA -1.205 44.026 45.100 0.219 0.000 0.934 128 G HN 0.394 nan 8.290 nan 0.000 0.476 129 P HA 0.009 nan 4.420 nan 0.000 0.223 129 P C 0.702 178.132 177.300 0.216 0.000 1.151 129 P CA 0.716 63.910 63.100 0.157 0.000 0.787 129 P CB 0.299 32.038 31.700 0.065 0.000 0.788 130 S N -1.428 114.321 115.700 0.082 0.000 2.536 130 S HA 0.726 5.197 4.470 0.002 0.000 0.298 130 S C 0.234 174.524 174.600 -0.518 0.000 1.083 130 S CA -0.634 57.431 58.200 -0.226 0.000 0.995 130 S CB 2.092 65.167 63.200 -0.210 0.000 1.058 130 S HN 0.125 nan 8.310 nan 0.000 0.488 131 G N 0.618 108.744 108.800 -1.124 0.000 2.537 131 G HA2 0.691 4.653 3.960 0.002 0.000 0.297 131 G HA3 0.691 4.653 3.960 0.002 0.000 0.297 131 G C -0.444 174.348 174.900 -0.181 0.000 1.310 131 G CA -0.402 44.242 45.100 -0.759 0.000 1.027 131 G HN 1.624 nan 8.290 nan 0.000 0.505 132 S N -2.494 113.237 115.700 0.051 0.000 2.550 132 S HA 0.593 5.065 4.470 0.002 0.000 0.270 132 S C 0.802 175.440 174.600 0.063 0.000 1.145 132 S CA 0.324 58.557 58.200 0.055 0.000 0.852 132 S CB 1.450 64.705 63.200 0.092 0.000 1.119 132 S HN 1.477 nan 8.310 nan 0.000 0.465 133 A N 1.709 124.538 122.820 0.016 0.000 1.972 133 A HA 0.303 4.624 4.320 0.002 0.000 0.219 133 A C 2.224 179.789 177.584 -0.031 0.000 1.169 133 A CA 1.796 53.825 52.037 -0.013 0.000 0.635 133 A CB -1.414 17.578 19.000 -0.013 0.000 0.810 133 A HN 1.565 nan 8.150 nan 0.000 0.446 134 A N -0.674 122.143 122.820 -0.004 0.000 1.968 134 A HA 0.076 4.398 4.320 0.002 0.000 0.217 134 A C 2.095 179.673 177.584 -0.010 0.000 1.169 134 A CA 1.484 53.518 52.037 -0.005 0.000 0.638 134 A CB -0.488 18.521 19.000 0.016 0.000 0.812 134 A HN 0.592 nan 8.150 nan 0.000 0.446 135 L N -0.176 121.065 121.223 0.030 0.000 2.027 135 L HA -0.088 4.253 4.340 0.002 0.000 0.206 135 L C 2.300 179.112 176.870 -0.097 0.000 1.074 135 L CA 2.415 57.278 54.840 0.039 0.000 0.745 135 L CB -0.422 41.732 42.059 0.159 0.000 0.898 135 L HN 0.373 nan 8.230 nan 0.000 0.433 136 K N -0.742 119.471 120.400 -0.312 0.000 2.032 136 K HA -0.192 4.129 4.320 0.002 0.000 0.209 136 K C 2.019 178.413 176.600 -0.343 0.000 1.048 136 K CA 1.356 57.208 56.287 -0.724 0.000 0.927 136 K CB -0.280 31.711 32.500 -0.848 0.000 0.712 136 K HN 0.480 nan 8.250 nan 0.000 0.441 137 A N 1.024 123.729 122.820 -0.191 0.000 1.908 137 A HA -0.175 4.146 4.320 0.002 0.000 0.218 137 A C 2.290 179.818 177.584 -0.094 0.000 1.181 137 A CA 2.103 54.069 52.037 -0.117 0.000 0.627 137 A CB -0.756 18.199 19.000 -0.075 0.000 0.818 137 A HN 0.478 nan 8.150 nan 0.000 0.445 138 A N -0.187 122.584 122.820 -0.082 0.000 1.898 138 A HA 0.036 4.357 4.320 0.002 0.000 0.216 138 A C 2.376 179.928 177.584 -0.053 0.000 1.181 138 A CA 2.145 54.148 52.037 -0.058 0.000 0.620 138 A CB -1.237 17.736 19.000 -0.046 0.000 0.819 138 A HN 1.206 nan 8.150 nan 0.000 0.442 139 V N -1.387 118.489 119.914 -0.064 0.000 2.358 139 V HA -0.203 3.918 4.120 0.002 0.000 0.246 139 V C 1.774 177.840 176.094 -0.047 0.000 1.047 139 V CA 2.560 64.837 62.300 -0.037 0.000 1.035 139 V CB -0.992 30.838 31.823 0.011 0.000 0.658 139 V HN 0.382 nan 8.190 nan 0.000 0.452 140 D N 0.596 120.945 120.400 -0.085 0.000 2.097 140 D HA -0.151 4.490 4.640 0.002 0.000 0.195 140 D C 2.128 178.399 176.300 -0.048 0.000 0.989 140 D CA 2.082 56.039 54.000 -0.071 0.000 0.827 140 D CB -0.321 40.421 40.800 -0.096 0.000 0.966 140 D HN 0.592 nan 8.370 nan 0.000 0.456 141 K N 0.539 120.909 120.400 -0.050 0.000 2.026 141 K HA -0.106 4.216 4.320 0.002 0.000 0.208 141 K C 2.032 178.613 176.600 -0.032 0.000 1.048 141 K CA 1.258 57.521 56.287 -0.039 0.000 0.929 141 K CB -0.085 32.391 32.500 -0.042 0.000 0.713 141 K HN 0.034 nan 8.250 nan 0.000 0.439 142 A N 0.624 123.426 122.820 -0.029 0.000 1.917 142 A HA -0.152 4.170 4.320 0.002 0.000 0.219 142 A C 2.220 179.796 177.584 -0.013 0.000 1.182 142 A CA 1.951 53.976 52.037 -0.020 0.000 0.633 142 A CB -0.675 18.318 19.000 -0.011 0.000 0.819 142 A HN 0.195 nan 8.150 nan 0.000 0.448 143 V N -0.444 119.464 119.914 -0.011 0.000 2.379 143 V HA -0.153 3.968 4.120 0.002 0.000 0.245 143 V C 2.994 179.083 176.094 -0.009 0.000 1.044 143 V CA 1.692 63.989 62.300 -0.005 0.000 1.036 143 V CB -1.246 30.577 31.823 -0.000 0.000 0.664 143 V HN 0.600 nan 8.190 nan 0.000 0.453 144 A N -0.345 122.465 122.820 -0.016 0.000 2.070 144 A HA -0.164 4.157 4.320 0.002 0.000 0.220 144 A C 2.280 179.854 177.584 -0.016 0.000 1.159 144 A CA 2.005 54.031 52.037 -0.017 0.000 0.656 144 A CB -0.459 18.528 19.000 -0.022 0.000 0.800 144 A HN 0.508 nan 8.150 nan 0.000 0.453 145 S N -1.699 113.990 115.700 -0.018 0.000 2.593 145 S HA 0.368 4.840 4.470 0.002 0.000 0.217 145 S C 1.325 175.917 174.600 -0.014 0.000 0.966 145 S CA 0.710 58.898 58.200 -0.020 0.000 0.914 145 S CB 0.116 63.298 63.200 -0.030 0.000 0.776 145 S HN 1.583 nan 8.310 nan 0.000 0.523 146 G N 1.119 109.916 108.800 -0.006 0.000 2.141 146 G HA2 -0.234 3.727 3.960 0.002 0.000 0.242 146 G HA3 -0.234 3.727 3.960 0.002 0.000 0.242 146 G C 0.058 174.965 174.900 0.012 0.000 0.982 146 G CA -0.013 45.091 45.100 0.005 0.000 0.662 146 G HN 0.405 nan 8.290 nan 0.000 0.527 147 V N 0.704 120.622 119.914 0.006 0.000 2.607 147 V HA 0.516 4.637 4.120 0.002 0.000 0.289 147 V C 1.029 177.137 176.094 0.025 0.000 1.053 147 V CA -0.700 61.608 62.300 0.012 0.000 0.996 147 V CB 1.845 33.669 31.823 0.002 0.000 0.995 147 V HN 0.263 nan 8.190 nan 0.000 0.476 148 V N 5.302 125.238 119.914 0.036 0.000 2.406 148 V HA 0.295 4.416 4.120 0.002 0.000 0.272 148 V C 0.020 176.142 176.094 0.045 0.000 1.043 148 V CA -0.324 62.003 62.300 0.045 0.000 0.915 148 V CB 1.302 33.161 31.823 0.059 0.000 0.988 148 V HN 0.615 nan 8.190 nan 0.000 0.466 149 V N 6.130 126.069 119.914 0.043 0.000 2.384 149 V HA 0.528 4.649 4.120 0.002 0.000 0.287 149 V C -0.185 175.939 176.094 0.050 0.000 1.020 149 V CA -0.484 61.844 62.300 0.046 0.000 0.850 149 V CB 1.797 33.645 31.823 0.041 0.000 0.987 149 V HN 0.622 nan 8.190 nan 0.000 0.436 150 V N 3.583 123.530 119.914 0.054 0.000 2.588 150 V HA 0.942 5.063 4.120 0.002 0.000 0.304 150 V C 0.099 176.226 176.094 0.054 0.000 1.042 150 V CA -0.458 61.874 62.300 0.054 0.000 0.877 150 V CB 1.661 33.520 31.823 0.059 0.000 0.996 150 V HN 1.026 nan 8.190 nan 0.000 0.425 151 A N 3.018 125.866 122.820 0.046 0.000 2.498 151 A HA 0.956 5.278 4.320 0.002 0.000 0.298 151 A C -0.134 177.473 177.584 0.037 0.000 1.075 151 A CA -0.367 51.695 52.037 0.042 0.000 0.714 151 A CB 1.680 20.700 19.000 0.033 0.000 1.299 151 A HN 1.527 nan 8.150 nan 0.000 0.407 152 A N 0.538 123.385 122.820 0.045 0.000 2.450 152 A HA 0.520 4.841 4.320 0.002 0.000 0.255 152 A C 1.302 178.895 177.584 0.014 0.000 1.096 152 A CA 0.355 52.421 52.037 0.047 0.000 0.778 152 A CB -0.060 18.982 19.000 0.071 0.000 1.031 152 A HN 2.114 nan 8.150 nan 0.000 0.494 153 A N 2.478 125.300 122.820 0.003 0.000 2.015 153 A HA 0.446 4.767 4.320 0.002 0.000 0.219 153 A C 1.441 178.999 177.584 -0.043 0.000 1.163 153 A CA 1.625 53.636 52.037 -0.044 0.000 0.646 153 A CB -0.743 18.218 19.000 -0.065 0.000 0.806 153 A HN 2.777 nan 8.150 nan 0.000 0.448 154 G N -1.837 106.967 108.800 0.006 0.000 2.392 154 G HA2 0.063 4.024 3.960 0.002 0.000 0.677 154 G HA3 0.063 4.024 3.960 0.002 0.000 0.677 154 G C -0.771 174.172 174.900 0.072 0.000 1.334 154 G CA -0.225 44.887 45.100 0.019 0.000 0.961 154 G HN 0.165 nan 8.290 nan 0.000 0.616 155 N N 0.227 118.973 118.700 0.076 0.000 2.401 155 N HA 0.179 4.921 4.740 0.002 0.000 0.264 155 N C 0.803 176.389 175.510 0.127 0.000 1.238 155 N CA -0.216 52.923 53.050 0.147 0.000 0.889 155 N CB 1.049 39.568 38.487 0.052 0.000 1.196 155 N HN 0.519 nan 8.380 nan 0.000 0.511 156 E N 0.169 120.416 120.200 0.078 0.000 2.478 156 E HA 0.133 4.484 4.350 0.002 0.000 0.194 156 E C 1.424 178.056 176.600 0.054 0.000 1.045 156 E CA -0.033 56.397 56.400 0.051 0.000 0.868 156 E CB 0.123 29.833 29.700 0.017 0.000 0.885 156 E HN 0.421 nan 8.360 nan 0.000 0.505 157 G N 1.603 110.443 108.800 0.066 0.000 2.564 157 G HA2 -0.329 3.632 3.960 0.002 0.000 0.273 157 G HA3 -0.329 3.632 3.960 0.002 0.000 0.273 157 G C 0.307 175.235 174.900 0.047 0.000 1.242 157 G CA 0.581 45.715 45.100 0.056 0.000 0.951 157 G HN 0.369 nan 8.290 nan 0.000 0.564 158 T N -3.076 111.529 114.554 0.085 0.000 2.875 158 T HA 0.655 5.006 4.350 0.002 0.000 0.284 158 T C 0.072 174.828 174.700 0.093 0.000 0.995 158 T CA 0.594 62.769 62.100 0.125 0.000 1.060 158 T CB 1.941 70.938 68.868 0.215 0.000 0.967 158 T HN 1.667 nan 8.240 nan 0.000 0.476 159 S N 1.899 117.658 115.700 0.098 0.000 2.386 159 S HA 0.567 5.038 4.470 0.002 0.000 0.152 159 S C 0.900 175.548 174.600 0.079 0.000 1.511 159 S CA 0.219 58.463 58.200 0.073 0.000 1.246 159 S CB -0.719 62.511 63.200 0.049 0.000 1.338 159 S HN 1.698 nan 8.310 nan 0.000 0.409 160 G N 2.989 111.833 108.800 0.074 0.000 2.687 160 G HA2 -0.339 3.622 3.960 0.002 0.000 0.303 160 G HA3 -0.339 3.622 3.960 0.002 0.000 0.303 160 G C 0.881 175.813 174.900 0.053 0.000 1.209 160 G CA 1.013 46.146 45.100 0.054 0.000 0.968 160 G HN 1.739 nan 8.290 nan 0.000 0.549 161 S N -0.681 115.044 115.700 0.041 0.000 2.701 161 S HA 0.642 5.114 4.470 0.002 0.000 0.242 161 S C 0.618 175.293 174.600 0.125 0.000 1.025 161 S CA 1.082 59.280 58.200 -0.002 0.000 1.016 161 S CB 0.671 63.839 63.200 -0.053 0.000 0.977 161 S HN 1.003 nan 8.310 nan 0.000 0.546 162 S N 2.160 117.959 115.700 0.166 0.000 2.610 162 S HA 0.542 5.013 4.470 0.002 0.000 0.273 162 S C 0.067 174.775 174.600 0.179 0.000 1.274 162 S CA -0.389 57.905 58.200 0.158 0.000 1.023 162 S CB 1.451 64.695 63.200 0.074 0.000 0.962 162 S HN 0.502 nan 8.310 nan 0.000 0.523 163 S N 1.189 116.912 115.700 0.038 0.000 2.531 163 S HA 0.198 4.670 4.470 0.002 0.000 0.279 163 S C 1.033 175.553 174.600 -0.132 0.000 1.305 163 S CA -0.284 57.810 58.200 -0.178 0.000 1.058 163 S CB 0.190 63.262 63.200 -0.213 0.000 0.899 163 S HN 0.839 nan 8.310 nan 0.000 0.493 164 T N 1.823 116.270 114.554 -0.179 0.000 3.129 164 T HA 0.270 4.621 4.350 0.002 0.000 0.267 164 T C 0.101 174.713 174.700 -0.147 0.000 1.018 164 T CA -0.369 61.661 62.100 -0.117 0.000 0.903 164 T CB -0.249 68.579 68.868 -0.067 0.000 1.067 164 T HN 0.327 nan 8.240 nan 0.000 0.549 165 V N 2.394 122.176 119.914 -0.219 0.000 2.521 165 V HA 0.560 4.682 4.120 0.002 0.000 0.286 165 V C 1.393 177.318 176.094 -0.281 0.000 1.034 165 V CA -0.345 61.811 62.300 -0.240 0.000 1.045 165 V CB 0.469 32.122 31.823 -0.283 0.000 0.974 165 V HN 0.628 nan 8.190 nan 0.000 0.480 166 G N 3.577 112.253 108.800 -0.206 0.000 2.588 166 G HA2 0.422 4.384 3.960 0.002 0.000 0.281 166 G HA3 0.422 4.384 3.960 0.002 0.000 0.281 166 G C -1.151 173.562 174.900 -0.313 0.000 1.236 166 G CA -0.380 44.618 45.100 -0.170 0.000 0.969 166 G HN 0.542 nan 8.290 nan 0.000 0.504 167 Y N -0.192 120.039 120.300 -0.114 0.000 2.361 167 Y HA 0.342 4.893 4.550 0.003 0.000 0.332 167 Y C -1.099 174.747 175.900 -0.090 0.000 1.101 167 Y CA -1.970 56.027 58.100 -0.173 0.000 1.137 167 Y CB 2.464 40.822 38.460 -0.170 0.000 1.207 167 Y HN 0.329 nan 8.280 nan 0.000 0.463 168 P HA -0.012 nan 4.420 nan 0.000 0.245 168 P C 1.299 178.600 177.300 0.002 0.000 1.212 168 P CA 0.895 64.071 63.100 0.127 0.000 0.774 168 P CB 0.155 31.981 31.700 0.211 0.000 0.999 169 G N 1.350 110.102 108.800 -0.080 0.000 2.475 169 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 169 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 169 G C 1.691 176.477 174.900 -0.189 0.000 1.125 169 G CA 0.627 45.663 45.100 -0.107 0.000 0.755 169 G HN 0.294 nan 8.290 nan 0.000 0.565 170 K N -0.813 119.346 120.400 -0.401 0.000 2.209 170 K HA -0.037 4.284 4.320 0.002 0.000 0.204 170 K C -0.019 176.406 176.600 -0.291 0.000 1.048 170 K CA 0.128 56.108 56.287 -0.512 0.000 0.940 170 K CB -0.129 31.733 32.500 -1.063 0.000 0.729 170 K HN 0.362 nan 8.250 nan 0.000 0.451 171 Y N 0.985 121.242 120.300 -0.073 0.000 2.377 171 Y HA 0.059 4.610 4.550 0.002 0.000 0.330 171 Y C -1.542 174.349 175.900 -0.016 0.000 1.108 171 Y CA -2.703 55.397 58.100 -0.000 0.000 1.308 171 Y CB 0.298 38.792 38.460 0.057 0.000 1.216 171 Y HN 0.063 nan 8.280 nan 0.000 0.518 172 P HA -0.241 nan 4.420 nan 0.000 0.217 172 P C 1.445 178.781 177.300 0.059 0.000 1.151 172 P CA 2.349 65.494 63.100 0.075 0.000 0.849 172 P CB 0.069 31.806 31.700 0.062 0.000 0.787 173 S N -1.900 113.842 115.700 0.070 0.000 2.474 173 S HA -0.012 4.460 4.470 0.002 0.000 0.235 173 S C 0.886 175.515 174.600 0.049 0.000 0.997 173 S CA 0.318 58.544 58.200 0.043 0.000 0.949 173 S CB -1.109 62.103 63.200 0.021 0.000 0.766 173 S HN -0.087 nan 8.310 nan 0.000 0.517 174 V N 1.998 121.955 119.914 0.071 0.000 2.539 174 V HA 0.417 4.539 4.120 0.002 0.000 0.292 174 V C 0.038 176.155 176.094 0.038 0.000 1.045 174 V CA -0.929 61.409 62.300 0.064 0.000 0.945 174 V CB 1.342 33.222 31.823 0.095 0.000 0.993 174 V HN 0.360 nan 8.190 nan 0.000 0.464 175 I N 3.808 124.399 120.570 0.034 0.000 2.337 175 I HA 0.441 4.613 4.170 0.002 0.000 0.291 175 I C 0.668 176.795 176.117 0.017 0.000 1.046 175 I CA 0.224 61.539 61.300 0.025 0.000 1.324 175 I CB 1.022 39.042 38.000 0.034 0.000 1.409 175 I HN 0.710 nan 8.210 nan 0.000 0.494 176 A N 7.106 129.923 122.820 -0.005 0.000 2.289 176 A HA 0.682 5.003 4.320 0.002 0.000 0.298 176 A C -0.395 177.182 177.584 -0.011 0.000 1.208 176 A CA -0.418 51.606 52.037 -0.023 0.000 0.845 176 A CB 0.583 19.542 19.000 -0.068 0.000 1.125 176 A HN 0.476 nan 8.150 nan 0.000 0.517 177 V N 2.739 122.656 119.914 0.004 0.000 2.448 177 V HA 0.674 4.796 4.120 0.002 0.000 0.295 177 V C 0.877 176.983 176.094 0.020 0.000 1.025 177 V CA -0.115 62.199 62.300 0.023 0.000 0.859 177 V CB 1.441 33.294 31.823 0.049 0.000 0.988 177 V HN 1.113 nan 8.190 nan 0.000 0.431 178 G N 2.562 111.368 108.800 0.010 0.000 2.521 178 G HA2 0.736 4.697 3.960 0.002 0.000 0.323 178 G HA3 0.736 4.697 3.960 0.002 0.000 0.323 178 G C -0.599 174.318 174.900 0.028 0.000 1.211 178 G CA -0.390 44.711 45.100 0.001 0.000 0.979 178 G HN 1.082 nan 8.290 nan 0.000 0.490 179 A N -0.485 122.347 122.820 0.019 0.000 2.304 179 A HA 0.698 5.019 4.320 0.002 0.000 0.323 179 A C -0.007 177.550 177.584 -0.044 0.000 1.195 179 A CA -0.482 51.579 52.037 0.040 0.000 0.826 179 A CB 1.186 20.306 19.000 0.201 0.000 1.184 179 A HN 1.839 nan 8.150 nan 0.000 0.496 180 V N 0.702 120.626 119.914 0.018 0.000 2.769 180 V HA 0.767 4.888 4.120 0.002 0.000 0.312 180 V C -0.210 175.938 176.094 0.090 0.000 1.058 180 V CA -0.734 61.594 62.300 0.045 0.000 0.952 180 V CB 1.578 33.461 31.823 0.100 0.000 1.019 180 V HN 0.951 nan 8.190 nan 0.000 0.445 181 D N 2.270 122.718 120.400 0.080 0.000 2.478 181 D HA 0.236 4.877 4.640 0.002 0.000 0.274 181 D C 1.498 177.864 176.300 0.110 0.000 1.234 181 D CA 0.230 54.296 54.000 0.109 0.000 1.069 181 D CB 0.610 41.429 40.800 0.031 0.000 1.113 181 D HN 0.772 nan 8.370 nan 0.000 0.571 182 S N -1.081 114.575 115.700 -0.074 0.000 2.419 182 S HA -0.200 4.272 4.470 0.002 0.000 0.233 182 S C 1.779 176.347 174.600 -0.053 0.000 1.016 182 S CA 1.268 59.364 58.200 -0.173 0.000 0.974 182 S CB -1.038 61.772 63.200 -0.650 0.000 0.786 182 S HN 0.592 nan 8.310 nan 0.000 0.492 183 S N 1.691 117.367 115.700 -0.041 0.000 2.562 183 S HA 0.086 4.557 4.470 0.002 0.000 0.221 183 S C 0.618 175.227 174.600 0.015 0.000 0.975 183 S CA 0.407 58.598 58.200 -0.015 0.000 0.918 183 S CB -0.635 62.552 63.200 -0.022 0.000 0.772 183 S HN 0.537 nan 8.310 nan 0.000 0.531 184 N N -0.346 118.380 118.700 0.045 0.000 2.967 184 N HA -0.147 4.594 4.740 0.002 0.000 0.241 184 N C -0.345 175.243 175.510 0.130 0.000 0.983 184 N CA 1.238 54.331 53.050 0.071 0.000 0.918 184 N CB -1.464 37.047 38.487 0.039 0.000 1.109 184 N HN 0.612 nan 8.380 nan 0.000 0.567 185 Q N 1.515 121.384 119.800 0.116 0.000 2.288 185 Q HA 0.277 4.619 4.340 0.002 0.000 0.254 185 Q C 0.274 176.343 176.000 0.114 0.000 0.932 185 Q CA -0.197 55.696 55.803 0.151 0.000 0.902 185 Q CB 0.710 29.488 28.738 0.067 0.000 1.203 185 Q HN 0.205 nan 8.270 nan 0.000 0.415 186 R N 2.350 122.902 120.500 0.085 0.000 2.489 186 R HA 0.304 4.646 4.340 0.002 0.000 0.287 186 R C -0.817 175.353 176.300 -0.217 0.000 1.053 186 R CA 0.192 56.169 56.100 -0.205 0.000 1.036 186 R CB 0.263 30.203 30.300 -0.599 0.000 0.966 186 R HN 0.763 nan 8.270 nan 0.000 0.432 187 A N 3.077 125.693 122.820 -0.339 0.000 2.440 187 A HA 0.060 4.381 4.320 0.002 0.000 0.251 187 A C 1.383 178.601 177.584 -0.609 0.000 1.089 187 A CA 0.304 51.980 52.037 -0.602 0.000 0.779 187 A CB 0.496 18.786 19.000 -1.184 0.000 1.022 187 A HN 0.993 nan 8.150 nan 0.000 0.492 188 S N 1.867 117.314 115.700 -0.422 0.000 2.440 188 S HA -0.221 4.250 4.470 0.002 0.000 0.238 188 S C 1.287 175.806 174.600 -0.134 0.000 1.010 188 S CA 1.881 59.960 58.200 -0.201 0.000 0.972 188 S CB -0.801 62.358 63.200 -0.069 0.000 0.774 188 S HN 1.117 nan 8.310 nan 0.000 0.501 189 F N 1.533 121.491 119.950 0.014 0.000 2.416 189 F HA 0.442 4.971 4.527 0.002 0.000 0.296 189 F C 1.114 176.912 175.800 -0.003 0.000 1.099 189 F CA -0.426 57.580 58.000 0.010 0.000 1.427 189 F CB -1.205 37.803 39.000 0.014 0.000 1.079 189 F HN 0.103 nan 8.300 nan 0.000 0.536 190 S N 1.719 117.323 115.700 -0.161 0.000 2.629 190 S HA 0.047 4.519 4.470 0.002 0.000 0.302 190 S C 0.479 175.051 174.600 -0.048 0.000 1.244 190 S CA -0.276 57.886 58.200 -0.064 0.000 1.098 190 S CB -0.487 62.593 63.200 -0.200 0.000 0.858 190 S HN 0.383 nan 8.310 nan 0.000 0.502 191 S N 3.429 119.119 115.700 -0.017 0.000 2.552 191 S HA 0.222 4.693 4.470 0.002 0.000 0.289 191 S C 0.180 174.662 174.600 -0.197 0.000 1.304 191 S CA -0.304 57.844 58.200 -0.086 0.000 1.063 191 S CB 0.407 63.560 63.200 -0.078 0.000 0.848 191 S HN 0.775 nan 8.310 nan 0.000 0.499 192 V N 0.605 120.342 119.914 -0.295 0.000 2.919 192 V HA 1.096 5.217 4.120 0.002 0.000 0.316 192 V C 0.290 175.878 176.094 -0.844 0.000 1.077 192 V CA -0.007 61.953 62.300 -0.567 0.000 0.977 192 V CB 1.149 32.627 31.823 -0.574 0.000 1.039 192 V HN 1.179 nan 8.190 nan 0.000 0.441 193 G N 2.532 110.499 108.800 -1.388 0.000 2.347 193 G HA2 0.300 4.261 3.960 0.002 0.000 0.321 193 G HA3 0.300 4.261 3.960 0.002 0.000 0.321 193 G C -2.798 171.601 174.900 -0.835 0.000 1.412 193 G CA 0.033 44.262 45.100 -1.451 0.000 0.990 193 G HN 0.576 nan 8.290 nan 0.000 0.637 194 P HA -0.001 nan 4.420 nan 0.000 0.220 194 P C 1.139 178.356 177.300 -0.140 0.000 1.148 194 P CA 1.462 64.472 63.100 -0.151 0.000 0.803 194 P CB 0.146 31.831 31.700 -0.025 0.000 0.782 195 E N -0.727 119.359 120.200 -0.190 0.000 2.427 195 E HA 0.004 4.355 4.350 0.002 0.000 0.196 195 E C 0.667 177.179 176.600 -0.147 0.000 1.028 195 E CA -0.064 56.243 56.400 -0.155 0.000 0.864 195 E CB -0.914 28.676 29.700 -0.184 0.000 0.813 195 E HN 0.167 nan 8.360 nan 0.000 0.514 196 L N 1.917 123.031 121.223 -0.182 0.000 2.513 196 L HA -0.008 4.334 4.340 0.002 0.000 0.272 196 L C 0.500 177.330 176.870 -0.066 0.000 1.187 196 L CA 0.658 55.416 54.840 -0.136 0.000 0.895 196 L CB 0.538 42.486 42.059 -0.187 0.000 1.147 196 L HN -0.036 nan 8.230 nan 0.000 0.483 197 D N 3.459 123.837 120.400 -0.037 0.000 2.468 197 D HA 0.106 4.748 4.640 0.002 0.000 0.243 197 D C 0.107 176.416 176.300 0.016 0.000 0.994 197 D CA 1.210 55.206 54.000 -0.007 0.000 0.932 197 D CB 0.359 41.157 40.800 -0.002 0.000 1.078 197 D HN 0.386 nan 8.370 nan 0.000 0.473 198 V N -2.020 117.906 119.914 0.021 0.000 3.159 198 V HA 0.631 4.753 4.120 0.002 0.000 0.308 198 V C -1.106 175.014 176.094 0.044 0.000 1.190 198 V CA -1.043 61.281 62.300 0.040 0.000 1.037 198 V CB 2.722 34.570 31.823 0.042 0.000 1.060 198 V HN -0.142 nan 8.190 nan 0.000 0.437 199 M N 2.022 121.659 119.600 0.060 0.000 2.456 199 M HA 0.944 5.426 4.480 0.002 0.000 0.324 199 M C -0.219 176.105 176.300 0.041 0.000 1.124 199 M CA -0.473 54.864 55.300 0.061 0.000 0.959 199 M CB 1.516 34.183 32.600 0.111 0.000 1.692 199 M HN 1.323 nan 8.290 nan 0.000 0.444 200 A N 3.030 125.859 122.820 0.015 0.000 2.587 200 A HA 0.919 5.240 4.320 0.002 0.000 0.293 200 A C -2.862 174.652 177.584 -0.118 0.000 1.087 200 A CA -1.482 50.517 52.037 -0.063 0.000 0.692 200 A CB 1.416 20.400 19.000 -0.026 0.000 1.291 200 A HN 0.518 nan 8.150 nan 0.000 0.407 201 P HA 0.257 nan 4.420 nan 0.000 0.262 201 P C 0.654 177.871 177.300 -0.137 0.000 1.199 201 P CA 0.835 63.793 63.100 -0.238 0.000 0.763 201 P CB 0.671 32.091 31.700 -0.467 0.000 0.790 202 G N 2.109 110.963 108.800 0.090 0.000 4.008 202 G HA2 0.261 4.223 3.960 0.002 0.000 0.278 202 G HA3 0.261 4.223 3.960 0.002 0.000 0.278 202 G C -0.513 174.576 174.900 0.314 0.000 1.021 202 G CA 0.036 45.261 45.100 0.207 0.000 0.833 202 G HN 0.385 nan 8.290 nan 0.000 0.454 203 V N 0.560 120.674 119.914 0.333 0.000 2.459 203 V HA 0.572 4.693 4.120 0.002 0.000 0.295 203 V C 1.019 177.332 176.094 0.365 0.000 1.029 203 V CA -0.393 62.120 62.300 0.354 0.000 0.874 203 V CB 1.379 33.380 31.823 0.297 0.000 0.985 203 V HN 0.302 nan 8.190 nan 0.000 0.438 204 S N 4.132 119.992 115.700 0.265 0.000 3.477 204 S HA -0.140 4.331 4.470 0.002 0.000 0.371 204 S C 0.140 174.918 174.600 0.296 0.000 0.965 204 S CA -0.035 58.311 58.200 0.244 0.000 1.239 204 S CB -0.990 62.331 63.200 0.201 0.000 0.918 204 S HN 0.470 nan 8.310 nan 0.000 0.498 205 I N 2.678 123.393 120.570 0.241 0.000 2.436 205 I HA 0.168 4.340 4.170 0.002 0.000 0.289 205 I C 0.979 177.261 176.117 0.275 0.000 1.083 205 I CA 0.245 61.669 61.300 0.207 0.000 1.372 205 I CB 0.512 38.633 38.000 0.203 0.000 1.408 205 I HN 0.384 nan 8.210 nan 0.000 0.516 206 Q N 4.592 124.496 119.800 0.174 0.000 2.295 206 Q HA 0.398 4.739 4.340 0.002 0.000 0.259 206 Q C -0.092 175.911 176.000 0.004 0.000 0.976 206 Q CA 0.080 55.978 55.803 0.158 0.000 0.923 206 Q CB 2.116 30.932 28.738 0.130 0.000 1.185 206 Q HN 0.729 nan 8.270 nan 0.000 0.410 207 S N 0.724 116.373 115.700 -0.086 0.000 2.752 207 S HA 0.465 4.936 4.470 0.002 0.000 0.284 207 S C -0.953 173.559 174.600 -0.146 0.000 1.189 207 S CA -0.545 57.436 58.200 -0.365 0.000 0.835 207 S CB 1.157 63.697 63.200 -1.100 0.000 1.192 207 S HN 0.641 nan 8.310 nan 0.000 0.506 208 T N 1.409 115.813 114.554 -0.249 0.000 2.916 208 T HA 0.551 4.902 4.350 0.002 0.000 0.303 208 T C -0.196 174.376 174.700 -0.214 0.000 1.025 208 T CA -0.185 61.678 62.100 -0.395 0.000 1.142 208 T CB -0.362 68.062 68.868 -0.740 0.000 0.947 208 T HN 0.441 nan 8.240 nan 0.000 0.544 209 L N 3.394 124.522 121.223 -0.159 0.000 2.354 209 L HA 0.538 4.880 4.340 0.002 0.000 0.264 209 L C -2.478 174.423 176.870 0.051 0.000 1.008 209 L CA -3.134 51.704 54.840 -0.003 0.000 0.819 209 L CB 2.378 44.465 42.059 0.046 0.000 1.339 209 L HN 0.400 nan 8.230 nan 0.000 0.420 210 P HA 0.120 nan 4.420 nan 0.000 0.268 210 P C 0.364 177.679 177.300 0.024 0.000 1.205 210 P CA 0.438 63.576 63.100 0.064 0.000 0.771 210 P CB 0.619 32.342 31.700 0.039 0.000 0.858 211 G N 2.659 111.454 108.800 -0.007 0.000 2.248 211 G HA2 -0.279 3.683 3.960 0.002 0.000 0.252 211 G HA3 -0.279 3.683 3.960 0.002 0.000 0.252 211 G C 0.437 175.257 174.900 -0.132 0.000 1.085 211 G CA 0.070 45.135 45.100 -0.059 0.000 0.845 211 G HN 0.746 nan 8.290 nan 0.000 0.494 212 N N -1.480 117.038 118.700 -0.304 0.000 2.727 212 N HA -0.189 4.553 4.740 0.002 0.000 0.249 212 N C 0.274 175.586 175.510 -0.329 0.000 1.048 212 N CA 2.175 54.893 53.050 -0.555 0.000 0.714 212 N CB -0.794 37.464 38.487 -0.381 0.000 0.959 212 N HN 0.987 nan 8.380 nan 0.000 0.544 213 K N -0.102 120.159 120.400 -0.231 0.000 2.306 213 K HA 0.593 4.914 4.320 0.002 0.000 0.236 213 K C -0.970 175.405 176.600 -0.376 0.000 1.013 213 K CA -0.603 55.595 56.287 -0.147 0.000 0.857 213 K CB 1.073 33.556 32.500 -0.029 0.000 1.214 213 K HN 0.125 nan 8.250 nan 0.000 0.449 214 Y N -1.024 119.358 120.300 0.137 0.000 2.457 214 Y HA 0.622 5.173 4.550 0.002 0.000 0.343 214 Y C 0.215 176.178 175.900 0.105 0.000 0.994 214 Y CA -0.851 57.315 58.100 0.109 0.000 1.031 214 Y CB 2.741 41.251 38.460 0.084 0.000 1.246 214 Y HN 0.718 nan 8.280 nan 0.000 0.449 215 G N 0.274 109.231 108.800 0.261 0.000 2.576 215 G HA2 0.663 4.624 3.960 0.002 0.000 0.290 215 G HA3 0.663 4.624 3.960 0.002 0.000 0.290 215 G C -1.986 173.084 174.900 0.284 0.000 1.442 215 G CA -0.585 44.644 45.100 0.214 0.000 0.792 215 G HN 0.762 nan 8.290 nan 0.000 0.491 216 A N 0.064 122.994 122.820 0.184 0.000 2.312 216 A HA 0.903 5.224 4.320 0.002 0.000 0.328 216 A C -0.113 177.464 177.584 -0.012 0.000 1.158 216 A CA -0.480 51.667 52.037 0.184 0.000 0.821 216 A CB 1.214 20.308 19.000 0.157 0.000 1.170 216 A HN 0.610 nan 8.150 nan 0.000 0.490 217 K N 0.522 120.853 120.400 -0.114 0.000 2.477 217 K HA 0.646 4.967 4.320 0.002 0.000 0.255 217 K C -1.218 175.344 176.600 -0.063 0.000 0.952 217 K CA -0.555 55.591 56.287 -0.236 0.000 0.826 217 K CB 2.502 34.653 32.500 -0.581 0.000 1.331 217 K HN 0.596 nan 8.250 nan 0.000 0.437 218 S N 0.072 115.720 115.700 -0.087 0.000 2.513 218 S HA 0.905 5.376 4.470 0.002 0.000 0.299 218 S C -0.692 173.743 174.600 -0.274 0.000 1.087 218 S CA -0.645 57.514 58.200 -0.069 0.000 1.012 218 S CB 1.880 65.057 63.200 -0.037 0.000 1.044 218 S HN 0.889 nan 8.310 nan 0.000 0.485 219 G N 1.194 109.866 108.800 -0.214 0.000 2.350 219 G HA2 0.352 4.313 3.960 0.002 0.000 0.304 219 G HA3 0.352 4.313 3.960 0.002 0.000 0.304 219 G C -0.417 174.571 174.900 0.146 0.000 1.421 219 G CA -0.302 44.645 45.100 -0.254 0.000 0.934 219 G HN 0.856 nan 8.290 nan 0.000 0.632 223 A N -0.417 122.524 122.820 0.201 0.000 1.897 223 A HA -0.003 4.318 4.320 0.002 0.000 0.215 223 A C 2.121 179.822 177.584 0.195 0.000 1.181 223 A CA 2.221 54.371 52.037 0.188 0.000 0.620 223 A CB -0.876 18.193 19.000 0.115 0.000 0.821 223 A HN 0.442 nan 8.150 nan 0.000 0.443 224 S N 0.214 115.997 115.700 0.138 0.000 2.368 224 S HA -0.141 4.331 4.470 0.002 0.000 0.226 224 S C -0.017 174.643 174.600 0.100 0.000 1.044 224 S CA 1.998 60.262 58.200 0.106 0.000 1.062 224 S CB -0.895 62.356 63.200 0.084 0.000 0.931 224 S HN 0.505 nan 8.310 nan 0.000 0.440 225 P HA -0.095 nan 4.420 nan 0.000 0.220 225 P C 0.526 177.818 177.300 -0.014 0.000 1.148 225 P CA 1.447 64.553 63.100 0.009 0.000 0.803 225 P CB -0.364 31.306 31.700 -0.050 0.000 0.782 226 H N -0.542 118.537 119.070 0.015 0.000 2.387 226 H HA -0.070 4.488 4.556 0.002 0.000 0.299 226 H C 1.986 177.331 175.328 0.027 0.000 1.090 226 H CA 1.357 57.413 56.048 0.013 0.000 1.332 226 H CB -0.855 28.907 29.762 0.001 0.000 1.386 226 H HN -0.048 nan 8.280 nan 0.000 0.516 227 V N 0.258 120.266 119.914 0.156 0.000 2.346 227 V HA -0.132 3.990 4.120 0.002 0.000 0.244 227 V C 2.567 178.711 176.094 0.085 0.000 1.037 227 V CA 1.346 63.709 62.300 0.105 0.000 1.029 227 V CB -0.942 30.934 31.823 0.089 0.000 0.663 227 V HN 0.544 nan 8.190 nan 0.000 0.454 228 A N 0.951 123.816 122.820 0.075 0.000 1.940 228 A HA -0.107 4.214 4.320 0.002 0.000 0.219 228 A C 2.394 180.014 177.584 0.061 0.000 1.176 228 A CA 2.042 54.118 52.037 0.065 0.000 0.631 228 A CB -1.241 17.795 19.000 0.060 0.000 0.814 228 A HN 0.526 nan 8.150 nan 0.000 0.446 229 G N -0.564 108.266 108.800 0.050 0.000 2.418 229 G HA2 0.003 3.964 3.960 0.002 0.000 0.217 229 G HA3 0.003 3.964 3.960 0.002 0.000 0.217 229 G C 1.750 176.691 174.900 0.069 0.000 1.158 229 G CA 1.440 46.569 45.100 0.047 0.000 0.771 229 G HN 0.804 nan 8.290 nan 0.000 0.545 230 A N 1.189 124.054 122.820 0.076 0.000 1.902 230 A HA 0.272 4.593 4.320 0.002 0.000 0.217 230 A C 2.821 180.450 177.584 0.075 0.000 1.181 230 A CA 2.224 54.307 52.037 0.076 0.000 0.623 230 A CB -0.797 18.252 19.000 0.081 0.000 0.818 230 A HN 0.797 nan 8.150 nan 0.000 0.443 231 A N -0.091 122.777 122.820 0.079 0.000 1.908 231 A HA 0.124 4.445 4.320 0.002 0.000 0.218 231 A C 2.493 180.121 177.584 0.073 0.000 1.181 231 A CA 2.158 54.245 52.037 0.084 0.000 0.627 231 A CB -0.985 18.064 19.000 0.081 0.000 0.818 231 A HN 1.065 nan 8.150 nan 0.000 0.445 232 A N -0.158 122.703 122.820 0.068 0.000 1.902 232 A HA -0.024 4.297 4.320 0.002 0.000 0.217 232 A C 2.147 179.762 177.584 0.052 0.000 1.181 232 A CA 1.458 53.532 52.037 0.062 0.000 0.623 232 A CB -0.625 18.414 19.000 0.066 0.000 0.818 232 A HN 0.490 nan 8.150 nan 0.000 0.443 233 L N -0.648 120.611 121.223 0.059 0.000 2.042 233 L HA -0.212 4.129 4.340 0.002 0.000 0.210 233 L C 2.468 179.322 176.870 -0.027 0.000 1.076 233 L CA 1.420 56.291 54.840 0.052 0.000 0.749 233 L CB -0.687 41.424 42.059 0.086 0.000 0.893 233 L HN 0.359 nan 8.230 nan 0.000 0.432 234 I N -0.223 120.333 120.570 -0.022 0.000 2.142 234 I HA -0.311 3.860 4.170 0.002 0.000 0.240 234 I C 2.452 178.488 176.117 -0.136 0.000 1.078 234 I CA 1.438 62.694 61.300 -0.073 0.000 1.343 234 I CB -0.347 37.690 38.000 0.061 0.000 1.046 234 I HN 0.162 nan 8.210 nan 0.000 0.405 235 L N 0.497 121.699 121.223 -0.034 0.000 2.127 235 L HA -0.222 4.119 4.340 0.002 0.000 0.211 235 L C 2.774 179.606 176.870 -0.062 0.000 1.089 235 L CA 1.645 56.469 54.840 -0.026 0.000 0.757 235 L CB -0.676 41.407 42.059 0.040 0.000 0.899 235 L HN 0.422 nan 8.230 nan 0.000 0.434 236 S N -0.585 115.084 115.700 -0.052 0.000 2.402 236 S HA -0.225 4.247 4.470 0.002 0.000 0.229 236 S C 2.018 176.572 174.600 -0.076 0.000 1.021 236 S CA 1.073 59.268 58.200 -0.009 0.000 0.974 236 S CB -0.142 63.100 63.200 0.070 0.000 0.800 236 S HN 0.385 nan 8.310 nan 0.000 0.484 237 K N 0.426 120.603 120.400 -0.371 0.000 2.044 237 K HA 0.005 4.326 4.320 0.002 0.000 0.204 237 K C 0.216 176.314 176.600 -0.837 0.000 1.049 237 K CA 0.871 56.641 56.287 -0.862 0.000 0.945 237 K CB 0.028 31.639 32.500 -1.482 0.000 0.724 237 K HN 0.496 nan 8.250 nan 0.000 0.440 238 H N 0.486 119.224 119.070 -0.554 0.000 2.340 238 H HA 0.173 4.730 4.556 0.002 0.000 0.233 238 H C -2.150 172.984 175.328 -0.325 0.000 1.435 238 H CA -1.878 53.769 56.048 -0.667 0.000 1.389 238 H CB 1.366 30.067 29.762 -1.769 0.000 1.491 238 H HN 0.221 nan 8.280 nan 0.000 0.518 239 P HA -0.177 nan 4.420 nan 0.000 0.219 239 P C 1.327 178.664 177.300 0.062 0.000 1.146 239 P CA 1.052 64.150 63.100 -0.004 0.000 0.808 239 P CB 0.380 32.076 31.700 -0.007 0.000 0.779 240 N N -1.585 117.174 118.700 0.098 0.000 2.331 240 N HA -0.136 4.606 4.740 0.002 0.000 0.180 240 N C 0.340 176.008 175.510 0.264 0.000 1.019 240 N CA 0.382 53.527 53.050 0.158 0.000 0.881 240 N CB -0.965 37.615 38.487 0.154 0.000 0.972 240 N HN 0.052 nan 8.380 nan 0.000 0.435 241 W N 3.442 124.769 121.300 0.043 0.000 2.295 241 W HA 0.117 4.778 4.660 0.002 0.000 0.335 241 W C 1.161 177.686 176.519 0.010 0.000 1.351 241 W CA -0.603 56.753 57.345 0.017 0.000 1.273 241 W CB -0.281 29.186 29.460 0.012 0.000 1.214 241 W HN -0.014 nan 8.180 nan 0.000 0.563 242 T N 0.561 115.208 114.554 0.155 0.000 2.813 242 T HA -0.013 4.338 4.350 0.002 0.000 0.297 242 T C 1.413 176.161 174.700 0.080 0.000 1.036 242 T CA -0.125 62.020 62.100 0.074 0.000 1.044 242 T CB 0.752 69.625 68.868 0.008 0.000 0.993 242 T HN 0.494 nan 8.240 nan 0.000 0.535 243 N N 1.314 120.048 118.700 0.057 0.000 2.192 243 N HA -0.163 4.578 4.740 0.002 0.000 0.188 243 N C 1.456 176.980 175.510 0.024 0.000 1.013 243 N CA 2.032 55.112 53.050 0.051 0.000 0.863 243 N CB -1.663 36.846 38.487 0.036 0.000 0.990 243 N HN 0.709 nan 8.380 nan 0.000 0.430 244 T N 1.195 115.745 114.554 -0.007 0.000 2.708 244 T HA -0.137 4.214 4.350 0.002 0.000 0.266 244 T C 1.942 176.590 174.700 -0.087 0.000 1.037 244 T CA 1.559 63.634 62.100 -0.041 0.000 1.146 244 T CB -0.302 68.534 68.868 -0.053 0.000 0.865 244 T HN 0.370 nan 8.240 nan 0.000 0.435 245 Q N 0.256 119.973 119.800 -0.140 0.000 2.084 245 Q HA -0.055 4.287 4.340 0.002 0.000 0.202 245 Q C 2.603 178.470 176.000 -0.221 0.000 0.978 245 Q CA 1.050 56.657 55.803 -0.326 0.000 0.844 245 Q CB -0.410 27.969 28.738 -0.599 0.000 0.898 245 Q HN 0.335 nan 8.270 nan 0.000 0.426 246 V N 0.887 120.833 119.914 0.054 0.000 2.261 246 V HA -0.284 3.837 4.120 0.002 0.000 0.246 246 V C 2.344 178.493 176.094 0.091 0.000 1.047 246 V CA 1.936 64.356 62.300 0.200 0.000 1.015 246 V CB -0.616 31.342 31.823 0.225 0.000 0.642 246 V HN 0.333 nan 8.190 nan 0.000 0.446 247 R N 0.031 120.556 120.500 0.040 0.000 2.083 247 R HA -0.162 4.179 4.340 0.002 0.000 0.237 247 R C 2.505 178.804 176.300 -0.003 0.000 1.137 247 R CA 2.017 58.130 56.100 0.022 0.000 0.951 247 R CB -0.368 29.941 30.300 0.015 0.000 0.851 247 R HN 0.531 nan 8.270 nan 0.000 0.434 248 S N -0.060 115.612 115.700 -0.046 0.000 2.382 248 S HA -0.123 4.348 4.470 0.002 0.000 0.228 248 S C 1.892 176.459 174.600 -0.056 0.000 1.027 248 S CA 1.422 59.583 58.200 -0.066 0.000 0.991 248 S CB -0.205 62.928 63.200 -0.112 0.000 0.823 248 S HN 0.354 nan 8.310 nan 0.000 0.469 249 S N 1.043 116.708 115.700 -0.059 0.000 2.368 249 S HA 0.053 4.525 4.470 0.002 0.000 0.225 249 S C 1.759 176.392 174.600 0.056 0.000 1.030 249 S CA 0.784 58.987 58.200 0.006 0.000 0.999 249 S CB -0.368 62.874 63.200 0.070 0.000 0.844 249 S HN 0.403 nan 8.310 nan 0.000 0.459 250 L N 0.733 121.995 121.223 0.065 0.000 2.056 250 L HA -0.057 4.285 4.340 0.002 0.000 0.207 250 L C 2.562 179.457 176.870 0.042 0.000 1.078 250 L CA 1.427 56.305 54.840 0.063 0.000 0.749 250 L CB -0.395 41.706 42.059 0.070 0.000 0.901 250 L HN 0.362 nan 8.230 nan 0.000 0.433 251 E N -0.422 119.794 120.200 0.027 0.000 2.158 251 E HA -0.107 4.244 4.350 0.002 0.000 0.191 251 E C 1.502 178.111 176.600 0.014 0.000 0.982 251 E CA 0.494 56.906 56.400 0.020 0.000 0.823 251 E CB 0.071 29.778 29.700 0.012 0.000 0.766 251 E HN 0.401 nan 8.360 nan 0.000 0.468 252 N N 0.216 118.919 118.700 0.006 0.000 2.467 252 N HA -0.055 4.686 4.740 0.002 0.000 0.184 252 N C 1.101 176.616 175.510 0.009 0.000 1.106 252 N CA 1.051 54.101 53.050 0.000 0.000 0.892 252 N CB 0.420 38.896 38.487 -0.019 0.000 0.969 252 N HN 0.181 nan 8.380 nan 0.000 0.454 253 T N -3.335 111.232 114.554 0.021 0.000 3.132 253 T HA 0.101 4.453 4.350 0.002 0.000 0.274 253 T C 0.607 175.323 174.700 0.027 0.000 1.011 253 T CA -0.519 61.597 62.100 0.027 0.000 0.899 253 T CB -0.499 68.393 68.868 0.041 0.000 1.089 253 T HN 0.075 nan 8.240 nan 0.000 0.543 254 T N 0.854 115.423 114.554 0.025 0.000 2.900 254 T HA 0.283 4.634 4.350 0.002 0.000 0.307 254 T C 0.143 174.852 174.700 0.016 0.000 1.065 254 T CA -0.233 61.882 62.100 0.025 0.000 1.105 254 T CB 0.503 69.389 68.868 0.029 0.000 0.979 254 T HN 0.154 nan 8.240 nan 0.000 0.544 255 T N 3.539 118.102 114.554 0.014 0.000 2.727 255 T HA 0.222 4.574 4.350 0.002 0.000 0.295 255 T C 0.431 175.124 174.700 -0.012 0.000 0.915 255 T CA -0.531 61.569 62.100 -0.000 0.000 1.066 255 T CB 0.143 69.010 68.868 -0.001 0.000 0.891 255 T HN 0.490 nan 8.240 nan 0.000 0.516 256 K N 4.001 124.388 120.400 -0.022 0.000 2.416 256 K HA 0.271 4.592 4.320 0.002 0.000 0.283 256 K C 0.276 176.817 176.600 -0.098 0.000 1.037 256 K CA -0.132 56.132 56.287 -0.040 0.000 0.995 256 K CB 0.706 33.189 32.500 -0.029 0.000 0.938 256 K HN 0.493 nan 8.250 nan 0.000 0.475 257 L N 1.092 122.215 121.223 -0.167 0.000 2.613 257 L HA 0.349 4.691 4.340 0.002 0.000 0.200 257 L C 1.382 177.968 176.870 -0.473 0.000 1.467 257 L CA -0.250 54.348 54.840 -0.404 0.000 2.933 257 L CB -0.405 41.341 42.059 -0.522 0.000 2.750 257 L HN 0.738 nan 8.230 nan 0.000 0.990 258 G N -1.172 107.163 108.800 -0.775 0.000 2.773 258 G HA2 0.148 4.110 3.960 0.002 0.000 0.186 258 G HA3 0.148 4.110 3.960 0.002 0.000 0.186 258 G C -1.386 173.546 174.900 0.055 0.000 1.411 258 G CA -0.261 44.668 45.100 -0.284 0.000 1.054 258 G HN 0.367 nan 8.290 nan 0.000 0.579 259 D N -1.105 119.439 120.400 0.239 0.000 2.424 259 D HA 0.229 4.870 4.640 0.002 0.000 0.244 259 D C 1.988 178.506 176.300 0.362 0.000 1.134 259 D CA 0.702 54.866 54.000 0.273 0.000 0.881 259 D CB 1.181 42.153 40.800 0.286 0.000 1.191 259 D HN 0.251 nan 8.370 nan 0.000 0.445 260 S N 3.187 119.033 115.700 0.244 0.000 2.402 260 S HA -0.266 4.205 4.470 0.002 0.000 0.233 260 S C 1.928 176.639 174.600 0.185 0.000 1.030 260 S CA 0.601 58.917 58.200 0.193 0.000 1.003 260 S CB -0.583 62.692 63.200 0.124 0.000 0.813 260 S HN 0.645 nan 8.310 nan 0.000 0.477 261 F N 0.988 120.971 119.950 0.055 0.000 2.269 261 F HA 0.031 4.559 4.527 0.002 0.000 0.301 261 F C 1.610 177.215 175.800 -0.325 0.000 1.082 261 F CA 1.092 59.016 58.000 -0.127 0.000 1.360 261 F CB -0.106 38.800 39.000 -0.157 0.000 1.041 261 F HN 0.200 nan 8.300 nan 0.000 0.512 262 Y N -3.404 117.002 120.300 0.176 0.000 2.559 262 Y HA 0.082 4.634 4.550 0.002 0.000 0.279 262 Y C 1.062 176.832 175.900 -0.216 0.000 1.117 262 Y CA 0.656 58.730 58.100 -0.043 0.000 1.263 262 Y CB -0.226 38.206 38.460 -0.046 0.000 1.230 262 Y HN -0.064 nan 8.280 nan 0.000 0.528 263 Y N -0.714 119.670 120.300 0.140 0.000 2.500 263 Y HA 0.384 4.935 4.550 0.002 0.000 0.246 263 Y C 1.690 177.611 175.900 0.034 0.000 1.146 263 Y CA -0.097 58.047 58.100 0.074 0.000 1.230 263 Y CB 0.491 39.001 38.460 0.083 0.000 1.214 263 Y HN 0.133 nan 8.280 nan 0.000 0.526 264 G N 1.265 110.149 108.800 0.141 0.000 2.651 264 G HA2 -0.472 3.489 3.960 0.002 0.000 0.315 264 G HA3 -0.472 3.489 3.960 0.002 0.000 0.315 264 G C 1.091 176.048 174.900 0.095 0.000 1.258 264 G CA 1.041 46.187 45.100 0.078 0.000 1.002 264 G HN 0.300 nan 8.290 nan 0.000 0.551 265 K N 1.742 122.181 120.400 0.065 0.000 2.365 265 K HA 0.425 4.747 4.320 0.002 0.000 0.199 265 K C 1.443 178.078 176.600 0.058 0.000 1.045 265 K CA 1.765 58.085 56.287 0.054 0.000 0.962 265 K CB -0.292 32.229 32.500 0.035 0.000 0.759 265 K HN 1.921 nan 8.250 nan 0.000 0.469 266 G N -0.038 108.813 108.800 0.084 0.000 2.342 266 G HA2 -0.165 3.797 3.960 0.002 0.000 0.220 266 G HA3 -0.165 3.797 3.960 0.002 0.000 0.220 266 G C -1.722 173.226 174.900 0.081 0.000 1.243 266 G CA -0.644 44.507 45.100 0.085 0.000 1.083 266 G HN 0.090 nan 8.290 nan 0.000 0.500 267 L N 1.408 122.669 121.223 0.064 0.000 2.410 267 L HA 0.633 4.974 4.340 0.002 0.000 0.273 267 L C 1.205 178.099 176.870 0.040 0.000 1.152 267 L CA -0.323 54.548 54.840 0.052 0.000 0.855 267 L CB 0.384 42.471 42.059 0.046 0.000 1.129 267 L HN 0.837 nan 8.230 nan 0.000 0.463 268 I N 2.267 122.861 120.570 0.040 0.000 2.692 268 I HA 0.250 4.422 4.170 0.002 0.000 0.284 268 I C -0.073 176.066 176.117 0.036 0.000 1.159 268 I CA 0.226 61.550 61.300 0.042 0.000 1.423 268 I CB 0.329 38.360 38.000 0.051 0.000 1.380 268 I HN 0.702 nan 8.210 nan 0.000 0.580 269 N N 5.389 124.112 118.700 0.038 0.000 2.576 269 N HA 0.156 4.897 4.740 0.002 0.000 0.269 269 N C 0.075 175.609 175.510 0.040 0.000 1.058 269 N CA -0.577 52.493 53.050 0.034 0.000 0.860 269 N CB 1.889 40.393 38.487 0.028 0.000 1.249 269 N HN 0.681 nan 8.380 nan 0.000 0.525 270 V N 3.587 123.523 119.914 0.037 0.000 2.515 270 V HA -0.161 3.961 4.120 0.002 0.000 0.250 270 V C 2.236 178.350 176.094 0.032 0.000 1.058 270 V CA 2.043 64.367 62.300 0.039 0.000 1.064 270 V CB -0.243 31.601 31.823 0.035 0.000 0.675 270 V HN 0.750 nan 8.190 nan 0.000 0.461 271 Q N -0.421 119.393 119.800 0.024 0.000 2.020 271 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 271 Q C 2.246 178.269 176.000 0.038 0.000 0.982 271 Q CA 2.118 57.936 55.803 0.025 0.000 0.838 271 Q CB -0.317 28.432 28.738 0.018 0.000 0.899 271 Q HN 0.699 nan 8.270 nan 0.000 0.423 272 A N 0.563 123.407 122.820 0.041 0.000 1.933 272 A HA -0.078 4.243 4.320 0.002 0.000 0.218 272 A C 2.211 179.838 177.584 0.071 0.000 1.175 272 A CA 1.597 53.663 52.037 0.049 0.000 0.628 272 A CB -0.775 18.249 19.000 0.039 0.000 0.814 272 A HN 0.538 nan 8.150 nan 0.000 0.444 273 A N -0.353 122.515 122.820 0.079 0.000 1.969 273 A HA 0.259 4.580 4.320 0.002 0.000 0.218 273 A C 2.332 180.017 177.584 0.169 0.000 1.169 273 A CA 1.673 53.782 52.037 0.119 0.000 0.635 273 A CB -0.703 18.362 19.000 0.108 0.000 0.810 273 A HN 1.006 nan 8.150 nan 0.000 0.445 274 A N -1.693 121.186 122.820 0.098 0.000 2.119 274 A HA 0.257 4.579 4.320 0.002 0.000 0.216 274 A C 0.882 178.546 177.584 0.133 0.000 1.152 274 A CA 0.958 53.024 52.037 0.050 0.000 0.708 274 A CB -0.285 18.676 19.000 -0.065 0.000 0.805 274 A HN 0.643 nan 8.150 nan 0.000 0.460 275 Q N 0.000 119.884 119.800 0.140 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.895 55.803 0.152 0.000 1.022 275 Q CB 0.000 28.853 28.738 0.191 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481