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 2cir_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIKETDKEVV LTHPADETTS VHILKYGATV YSWKLKSEEQ LWLSTAAKLD DATA SEQUENCE GSKPVRGGIP LVFPVFGKNS TDEHLSKLPQ HGLARNSTWE FLGQTKENPP DATA SEQUENCE TVQFGLKPEI ANPELTKLWP MDYLLILTVE LGSDYLKTAI EVENTSSSKE DATA SEQUENCE LKFNWLFHTY FRIEDIEGTM VSNLAGMKLY DQLLKESYVD KHPVVTFNQE DATA SEQUENCE TDVIYQNVSA ERAIQIVDKG VQIHTLKRYN LPDTVVWNPW IEKSQGMADF DATA SEQUENCE EPKTGYQQMI CIEPGHVHDF ISLAPGKKWN AYQLLXKE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.270 177.300 -0.050 0.000 1.155 2 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 2 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 3 I N 0.738 121.286 120.570 -0.036 0.000 2.478 3 I HA 0.405 4.585 4.170 0.015 0.000 0.287 3 I C -0.510 175.584 176.117 -0.038 0.000 1.042 3 I CA -0.463 60.816 61.300 -0.035 0.000 1.067 3 I CB 2.040 40.045 38.000 0.009 0.000 1.233 3 I HN 0.084 nan 8.210 nan 0.000 0.431 4 K N 5.483 125.837 120.400 -0.077 0.000 2.376 4 K HA 0.462 4.791 4.320 0.015 0.000 0.257 4 K C -0.974 175.551 176.600 -0.125 0.000 0.939 4 K CA -0.744 55.499 56.287 -0.074 0.000 0.809 4 K CB 2.714 35.177 32.500 -0.062 0.000 1.121 4 K HN 0.489 nan 8.250 nan 0.000 0.425 5 E N 2.387 122.522 120.200 -0.107 0.000 2.179 5 E HA 0.276 4.635 4.350 0.015 0.000 0.275 5 E C -0.827 175.741 176.600 -0.054 0.000 0.945 5 E CA -0.418 55.890 56.400 -0.152 0.000 0.792 5 E CB 1.348 30.961 29.700 -0.145 0.000 1.125 5 E HN 0.700 nan 8.360 nan 0.000 0.397 6 T N 0.129 114.660 114.554 -0.038 0.000 0.000 6 T HA 0.166 4.525 4.350 0.015 0.000 0.000 6 T C 0.771 175.489 174.700 0.031 0.000 0.000 6 T CA -0.476 61.630 62.100 0.009 0.000 0.000 6 T CB 1.141 70.022 68.868 0.021 0.000 0.000 6 T HN 0.430 nan 8.240 nan 0.000 0.000 7 D N -0.139 120.288 120.400 0.044 0.000 2.158 7 D HA -0.103 4.546 4.640 0.015 0.000 0.197 7 D C 1.597 177.942 176.300 0.076 0.000 0.995 7 D CA 1.393 55.429 54.000 0.059 0.000 0.846 7 D CB 0.100 40.928 40.800 0.047 0.000 0.941 7 D HN 0.399 nan 8.370 nan 0.000 0.456 8 K N -0.354 120.088 120.400 0.069 0.000 2.348 8 K HA 0.169 4.498 4.320 0.015 0.000 0.194 8 K C 0.459 177.126 176.600 0.111 0.000 1.052 8 K CA 0.269 56.606 56.287 0.084 0.000 1.004 8 K CB 0.761 33.293 32.500 0.054 0.000 0.873 8 K HN 0.575 nan 8.250 nan 0.000 0.523 9 E N -1.076 119.181 120.200 0.094 0.000 2.447 9 E HA 0.420 4.779 4.350 0.015 0.000 0.279 9 E C -1.256 175.346 176.600 0.004 0.000 1.053 9 E CA -0.968 55.496 56.400 0.106 0.000 0.840 9 E CB 1.631 31.447 29.700 0.193 0.000 1.409 9 E HN -0.274 nan 8.360 nan 0.000 0.461 10 V N 0.900 120.807 119.914 -0.012 0.000 2.588 10 V HA 0.469 4.598 4.120 0.015 0.000 0.304 10 V C -0.857 175.154 176.094 -0.139 0.000 1.042 10 V CA -0.775 61.429 62.300 -0.160 0.000 0.877 10 V CB 1.751 33.404 31.823 -0.284 0.000 0.996 10 V HN 0.565 nan 8.190 nan 0.000 0.425 11 V N 5.806 125.595 119.914 -0.208 0.000 2.444 11 V HA 0.517 4.646 4.120 0.015 0.000 0.294 11 V C -0.743 175.219 176.094 -0.221 0.000 1.022 11 V CA -0.591 61.508 62.300 -0.335 0.000 0.850 11 V CB 1.627 33.161 31.823 -0.482 0.000 0.992 11 V HN 0.574 nan 8.190 nan 0.000 0.426 12 L N 4.739 125.851 121.223 -0.185 0.000 2.309 12 L HA 0.766 5.115 4.340 0.015 0.000 0.282 12 L C 0.508 177.330 176.870 -0.081 0.000 1.036 12 L CA 0.143 54.923 54.840 -0.100 0.000 0.806 12 L CB 1.896 43.923 42.059 -0.054 0.000 1.220 12 L HN 0.877 nan 8.230 nan 0.000 0.429 13 T N -1.472 113.051 114.554 -0.053 0.000 2.861 13 T HA 0.371 4.730 4.350 0.015 0.000 0.287 13 T C -0.367 174.336 174.700 0.006 0.000 1.003 13 T CA -0.705 61.391 62.100 -0.007 0.000 0.977 13 T CB 1.229 70.089 68.868 -0.013 0.000 0.996 13 T HN 0.495 nan 8.240 nan 0.000 0.448 14 H N 3.572 122.631 119.070 -0.018 0.000 2.803 14 H HA 0.185 4.750 4.556 0.015 0.000 0.330 14 H C -1.814 173.503 175.328 -0.017 0.000 1.057 14 H CA -1.621 54.413 56.048 -0.023 0.000 1.458 14 H CB 1.656 31.404 29.762 -0.023 0.000 1.470 14 H HN 0.386 nan 8.280 nan 0.000 0.560 15 P HA -0.110 nan 4.420 nan 0.000 0.218 15 P C 0.925 178.257 177.300 0.053 0.000 1.148 15 P CA 1.629 64.662 63.100 -0.112 0.000 0.822 15 P CB 0.154 31.749 31.700 -0.176 0.000 0.784 16 A N -1.686 121.294 122.820 0.267 0.000 2.072 16 A HA -0.011 4.318 4.320 0.015 0.000 0.216 16 A C 0.840 178.511 177.584 0.145 0.000 1.156 16 A CA 0.927 53.094 52.037 0.217 0.000 0.701 16 A CB -0.373 18.776 19.000 0.248 0.000 0.816 16 A HN 0.090 nan 8.150 nan 0.000 0.458 17 D N -0.997 119.509 120.400 0.176 0.000 2.354 17 D HA 0.043 4.692 4.640 0.015 0.000 0.230 17 D C 0.601 176.953 176.300 0.087 0.000 1.361 17 D CA -0.166 53.882 54.000 0.081 0.000 0.992 17 D CB 0.787 41.602 40.800 0.025 0.000 1.409 17 D HN 0.183 nan 8.370 nan 0.000 0.573 18 E N 2.012 122.246 120.200 0.057 0.000 2.409 18 E HA -0.142 4.217 4.350 0.015 0.000 0.198 18 E C 0.945 177.569 176.600 0.039 0.000 1.024 18 E CA 1.159 57.586 56.400 0.045 0.000 0.861 18 E CB -0.352 29.363 29.700 0.024 0.000 0.788 18 E HN 0.420 nan 8.360 nan 0.000 0.521 19 T N -2.008 112.564 114.554 0.030 0.000 3.160 19 T HA 0.050 4.409 4.350 0.015 0.000 0.257 19 T C 0.686 175.397 174.700 0.019 0.000 1.147 19 T CA 0.183 62.293 62.100 0.018 0.000 1.064 19 T CB -0.321 68.547 68.868 -0.000 0.000 0.949 19 T HN -0.056 nan 8.240 nan 0.000 0.526 20 T N 3.206 117.785 114.554 0.041 0.000 2.744 20 T HA 0.590 4.950 4.350 0.015 0.000 0.291 20 T C -0.266 174.504 174.700 0.116 0.000 0.957 20 T CA -0.475 61.664 62.100 0.065 0.000 1.002 20 T CB 1.079 69.976 68.868 0.049 0.000 0.919 20 T HN 0.626 nan 8.240 nan 0.000 0.468 21 S N 1.820 117.612 115.700 0.153 0.000 2.588 21 S HA 0.784 5.263 4.470 0.015 0.000 0.269 21 S C -1.378 173.353 174.600 0.218 0.000 1.157 21 S CA -0.875 57.403 58.200 0.130 0.000 0.824 21 S CB 1.879 65.130 63.200 0.085 0.000 1.126 21 S HN 0.618 nan 8.310 nan 0.000 0.464 22 V N 1.339 121.303 119.914 0.082 0.000 2.808 22 V HA 0.643 4.772 4.120 0.015 0.000 0.308 22 V C -2.122 173.905 176.094 -0.112 0.000 1.099 22 V CA -0.407 61.936 62.300 0.071 0.000 0.920 22 V CB 1.974 33.800 31.823 0.006 0.000 1.014 22 V HN 1.099 nan 8.190 nan 0.000 0.425 23 H N 5.854 124.774 119.070 -0.250 0.000 2.511 23 H HA 0.701 5.266 4.556 0.015 0.000 0.328 23 H C -0.659 174.443 175.328 -0.378 0.000 1.044 23 H CA -0.259 55.549 56.048 -0.400 0.000 1.212 23 H CB 1.492 30.735 29.762 -0.864 0.000 1.428 23 H HN 0.584 nan 8.280 nan 0.000 0.483 24 I N 3.681 124.207 120.570 -0.074 0.000 2.382 24 I HA 0.132 4.311 4.170 0.015 0.000 0.286 24 I C -0.690 175.450 176.117 0.037 0.000 1.002 24 I CA -0.662 60.597 61.300 -0.068 0.000 1.135 24 I CB 1.293 39.188 38.000 -0.175 0.000 1.288 24 I HN 0.301 nan 8.210 nan 0.000 0.448 25 L N 7.249 128.553 121.223 0.135 0.000 2.367 25 L HA 0.249 4.599 4.340 0.015 0.000 0.275 25 L C 1.370 178.238 176.870 -0.003 0.000 1.129 25 L CA 0.458 55.385 54.840 0.144 0.000 0.839 25 L CB 0.503 42.660 42.059 0.163 0.000 1.133 25 L HN 0.533 nan 8.230 nan 0.000 0.453 26 K N 3.520 123.986 120.400 0.110 0.000 2.103 26 K HA -0.201 4.128 4.320 0.015 0.000 0.207 26 K C -0.035 176.682 176.600 0.195 0.000 1.048 26 K CA 1.196 57.590 56.287 0.178 0.000 0.930 26 K CB -0.268 32.411 32.500 0.298 0.000 0.716 26 K HN 0.537 nan 8.250 nan 0.000 0.444 27 Y N 1.557 121.911 120.300 0.089 0.000 2.677 27 Y HA 0.051 4.608 4.550 0.012 0.000 0.335 27 Y C 1.110 177.042 175.900 0.053 0.000 1.162 27 Y CA 0.707 58.872 58.100 0.109 0.000 1.483 27 Y CB 0.050 38.550 38.460 0.067 0.000 1.209 27 Y HN 0.432 nan 8.280 nan 0.000 0.528 28 G N 4.029 112.651 108.800 -0.297 0.000 2.189 28 G HA2 -0.225 3.744 3.960 0.015 0.000 0.267 28 G HA3 -0.225 3.744 3.960 0.015 0.000 0.267 28 G C 0.657 175.152 174.900 -0.675 0.000 0.975 28 G CA 0.356 45.281 45.100 -0.292 0.000 0.644 28 G HN 2.055 nan 8.290 nan 0.000 0.537 29 A N -1.405 120.912 122.820 -0.838 0.000 2.511 29 A HA -0.008 4.321 4.320 0.015 0.000 0.297 29 A C 0.811 177.986 177.584 -0.682 0.000 1.476 29 A CA 2.022 53.404 52.037 -1.091 0.000 0.757 29 A CB -1.953 15.998 19.000 -1.748 0.000 1.072 29 A HN 1.756 nan 8.150 nan 0.000 0.413 30 T N 0.985 115.324 114.554 -0.358 0.000 2.747 30 T HA 0.425 4.784 4.350 0.015 0.000 0.301 30 T C 0.456 175.130 174.700 -0.044 0.000 0.952 30 T CA -0.189 61.825 62.100 -0.142 0.000 0.983 30 T CB 1.039 69.894 68.868 -0.021 0.000 0.930 30 T HN 0.569 nan 8.240 nan 0.000 0.494 31 V N 5.462 125.338 119.914 -0.063 0.000 2.540 31 V HA 0.016 4.145 4.120 0.015 0.000 0.297 31 V C 0.708 176.842 176.094 0.067 0.000 1.024 31 V CA 0.479 62.760 62.300 -0.032 0.000 1.105 31 V CB -0.525 31.270 31.823 -0.046 0.000 0.938 31 V HN 1.000 nan 8.190 nan 0.000 0.482 32 Y N 2.491 122.790 120.300 -0.001 0.000 2.453 32 Y HA 0.604 5.165 4.550 0.018 0.000 0.247 32 Y C 0.608 176.489 175.900 -0.032 0.000 1.124 32 Y CA -0.133 57.946 58.100 -0.035 0.000 1.243 32 Y CB 0.551 38.968 38.460 -0.072 0.000 1.213 32 Y HN 0.484 nan 8.280 nan 0.000 0.523 33 S N 0.214 115.754 115.700 -0.267 0.000 2.543 33 S HA 0.481 4.960 4.470 0.015 0.000 0.271 33 S C -2.536 172.108 174.600 0.074 0.000 1.148 33 S CA -0.383 57.732 58.200 -0.142 0.000 0.914 33 S CB 0.887 63.869 63.200 -0.363 0.000 1.096 33 S HN 0.394 nan 8.310 nan 0.000 0.471 34 W N 6.000 127.261 121.300 -0.065 0.000 2.687 34 W HA 0.558 5.226 4.660 0.014 0.000 0.328 34 W C -1.605 174.914 176.519 0.001 0.000 1.012 34 W CA -0.955 56.375 57.345 -0.026 0.000 1.262 34 W CB 0.745 30.194 29.460 -0.020 0.000 1.331 34 W HN 0.618 nan 8.180 nan 0.000 0.433 35 K N 5.473 125.840 120.400 -0.056 0.000 2.185 35 K HA 0.517 4.846 4.320 0.015 0.000 0.269 35 K C -1.282 175.131 176.600 -0.312 0.000 0.987 35 K CA -1.208 54.945 56.287 -0.223 0.000 0.865 35 K CB 2.131 34.593 32.500 -0.064 0.000 1.090 35 K HN 0.386 nan 8.250 nan 0.000 0.450 36 L N 4.201 125.169 121.223 -0.425 0.000 2.295 36 L HA 0.202 4.551 4.340 0.015 0.000 0.281 36 L C -0.577 176.195 176.870 -0.164 0.000 1.018 36 L CA 0.113 54.775 54.840 -0.296 0.000 0.841 36 L CB 0.347 42.148 42.059 -0.430 0.000 1.218 36 L HN 0.591 nan 8.230 nan 0.000 0.424 37 K N 3.916 124.262 120.400 -0.090 0.000 3.278 37 K HA -0.284 4.045 4.320 0.015 0.000 0.270 37 K C 0.787 177.347 176.600 -0.066 0.000 0.955 37 K CA 0.782 57.031 56.287 -0.063 0.000 0.723 37 K CB -1.690 30.774 32.500 -0.060 0.000 1.382 37 K HN 1.114 nan 8.250 nan 0.000 0.461 38 S N -2.691 112.971 115.700 -0.063 0.000 2.524 38 S HA -0.213 4.266 4.470 0.015 0.000 0.254 38 S C -0.062 174.490 174.600 -0.080 0.000 1.258 38 S CA 1.417 59.583 58.200 -0.056 0.000 1.448 38 S CB -0.776 62.401 63.200 -0.039 0.000 1.806 38 S HN 0.447 nan 8.310 nan 0.000 0.630 39 E N 2.042 122.172 120.200 -0.116 0.000 2.167 39 E HA 0.543 4.902 4.350 0.015 0.000 0.284 39 E C 0.085 176.583 176.600 -0.171 0.000 1.016 39 E CA -0.389 55.935 56.400 -0.126 0.000 0.817 39 E CB 1.393 31.016 29.700 -0.129 0.000 1.080 39 E HN 0.606 nan 8.360 nan 0.000 0.397 40 E N 2.387 122.515 120.200 -0.119 0.000 2.366 40 E HA -0.061 4.298 4.350 0.015 0.000 0.266 40 E C 0.370 176.918 176.600 -0.087 0.000 1.015 40 E CA 0.352 56.686 56.400 -0.110 0.000 0.906 40 E CB 0.499 30.161 29.700 -0.063 0.000 0.979 40 E HN 0.199 nan 8.360 nan 0.000 0.443 41 Q N 3.218 122.939 119.800 -0.133 0.000 2.391 41 Q HA 0.230 4.579 4.340 0.015 0.000 0.211 41 Q C 0.034 176.146 176.000 0.185 0.000 0.908 41 Q CA 0.403 56.205 55.803 -0.001 0.000 0.920 41 Q CB 0.334 28.831 28.738 -0.401 0.000 1.056 41 Q HN 0.514 nan 8.270 nan 0.000 0.523 42 L N -0.376 120.931 121.223 0.141 0.000 2.334 42 L HA 0.450 4.799 4.340 0.015 0.000 0.273 42 L C -0.798 176.185 176.870 0.189 0.000 1.013 42 L CA -1.024 53.916 54.840 0.165 0.000 0.816 42 L CB 1.519 43.663 42.059 0.142 0.000 1.278 42 L HN 0.049 nan 8.230 nan 0.000 0.431 43 W N 3.778 125.127 121.300 0.081 0.000 2.351 43 W HA 0.570 5.236 4.660 0.010 0.000 0.311 43 W C -1.268 175.204 176.519 -0.078 0.000 1.168 43 W CA -0.337 57.029 57.345 0.034 0.000 1.200 43 W CB 1.131 30.654 29.460 0.105 0.000 1.221 43 W HN 0.243 nan 8.180 nan 0.000 0.519 44 L N 6.251 126.938 121.223 -0.893 0.000 2.409 44 L HA 0.397 4.746 4.340 0.015 0.000 0.272 44 L C -0.044 175.897 176.870 -1.547 0.000 0.980 44 L CA -0.397 53.868 54.840 -0.957 0.000 0.826 44 L CB 1.814 43.602 42.059 -0.451 0.000 1.268 44 L HN 0.351 nan 8.230 nan 0.000 0.407 45 S N 1.434 116.215 115.700 -1.531 0.000 2.552 45 S HA 0.055 4.534 4.470 0.015 0.000 0.289 45 S C 1.458 175.698 174.600 -0.599 0.000 1.304 45 S CA 0.377 57.917 58.200 -1.101 0.000 1.063 45 S CB 0.564 63.421 63.200 -0.572 0.000 0.848 45 S HN 0.892 nan 8.310 nan 0.000 0.499 46 T N 2.354 116.655 114.554 -0.422 0.000 3.007 46 T HA 0.063 4.422 4.350 0.015 0.000 0.270 46 T C 1.212 175.801 174.700 -0.185 0.000 1.107 46 T CA 0.802 62.746 62.100 -0.260 0.000 1.118 46 T CB -0.223 68.542 68.868 -0.171 0.000 0.889 46 T HN 0.696 nan 8.240 nan 0.000 0.506 47 A N 0.591 123.315 122.820 -0.161 0.000 2.465 47 A HA 0.797 5.126 4.320 0.015 0.000 0.255 47 A C 1.222 178.743 177.584 -0.105 0.000 1.274 47 A CA -0.052 51.928 52.037 -0.095 0.000 0.920 47 A CB -0.491 18.496 19.000 -0.021 0.000 1.033 47 A HN 0.725 nan 8.150 nan 0.000 0.516 48 A N 1.058 123.772 122.820 -0.177 0.000 2.531 48 A HA 0.397 4.726 4.320 0.015 0.000 0.236 48 A C 0.132 177.628 177.584 -0.148 0.000 1.062 48 A CA 0.087 52.025 52.037 -0.166 0.000 0.760 48 A CB 0.175 19.026 19.000 -0.248 0.000 0.995 48 A HN 0.231 nan 8.150 nan 0.000 0.501 49 K N 2.542 122.877 120.400 -0.110 0.000 2.312 49 K HA 0.305 4.634 4.320 0.015 0.000 0.287 49 K C 0.043 176.547 176.600 -0.161 0.000 1.062 49 K CA 0.082 56.295 56.287 -0.123 0.000 0.934 49 K CB 1.040 33.484 32.500 -0.093 0.000 1.027 49 K HN 0.659 nan 8.250 nan 0.000 0.478 50 L N 1.987 123.087 121.223 -0.204 0.000 2.857 50 L HA 0.043 4.393 4.340 0.015 0.000 0.249 50 L C 0.825 177.569 176.870 -0.211 0.000 1.172 50 L CA 0.036 54.729 54.840 -0.244 0.000 0.980 50 L CB 0.184 42.019 42.059 -0.372 0.000 1.299 50 L HN 0.536 nan 8.230 nan 0.000 0.535 51 D N -0.605 119.663 120.400 -0.221 0.000 2.349 51 D HA 0.071 4.720 4.640 0.015 0.000 0.214 51 D C 1.368 177.471 176.300 -0.329 0.000 1.063 51 D CA 0.551 54.425 54.000 -0.210 0.000 0.847 51 D CB 0.548 41.256 40.800 -0.153 0.000 0.933 51 D HN 0.154 nan 8.370 nan 0.000 0.513 52 G N 0.605 109.026 108.800 -0.631 0.000 2.159 52 G HA2 -0.363 3.606 3.960 0.015 0.000 0.256 52 G HA3 -0.363 3.606 3.960 0.015 0.000 0.256 52 G C 1.130 175.536 174.900 -0.823 0.000 0.977 52 G CA 0.840 45.164 45.100 -1.292 0.000 0.652 52 G HN 0.630 nan 8.290 nan 0.000 0.531 53 S N -0.519 114.926 115.700 -0.425 0.000 2.461 53 S HA 0.332 4.811 4.470 0.015 0.000 0.228 53 S C 0.825 175.379 174.600 -0.077 0.000 1.005 53 S CA 1.476 59.566 58.200 -0.184 0.000 0.942 53 S CB 0.091 63.223 63.200 -0.114 0.000 0.776 53 S HN 1.530 nan 8.310 nan 0.000 0.514 54 K N -0.762 119.600 120.400 -0.062 0.000 2.642 54 K HA 0.530 4.859 4.320 0.015 0.000 0.290 54 K C -3.705 173.038 176.600 0.239 0.000 1.006 54 K CA -2.101 54.252 56.287 0.110 0.000 0.869 54 K CB 0.061 32.598 32.500 0.062 0.000 1.499 54 K HN -0.211 nan 8.250 nan 0.000 0.403 55 P HA -0.031 nan 4.420 nan 0.000 0.266 55 P C -0.576 176.815 177.300 0.151 0.000 1.193 55 P CA -0.430 62.813 63.100 0.239 0.000 0.770 55 P CB 0.436 32.209 31.700 0.122 0.000 0.836 56 V N 3.911 123.900 119.914 0.126 0.000 2.521 56 V HA 0.046 4.175 4.120 0.015 0.000 0.286 56 V C 1.125 177.201 176.094 -0.029 0.000 1.034 56 V CA 0.182 62.495 62.300 0.022 0.000 1.045 56 V CB 0.056 31.883 31.823 0.006 0.000 0.974 56 V HN 0.403 nan 8.190 nan 0.000 0.480 57 R N 4.152 124.614 120.500 -0.065 0.000 2.893 57 R HA 0.532 4.881 4.340 0.015 0.000 0.243 57 R C 0.262 176.352 176.300 -0.350 0.000 1.481 57 R CA 0.881 56.941 56.100 -0.066 0.000 1.250 57 R CB -0.414 29.918 30.300 0.054 0.000 1.213 57 R HN 1.090 nan 8.270 nan 0.000 0.609 58 G N 0.096 108.462 108.800 -0.723 0.000 2.359 58 G HA2 0.366 4.335 3.960 0.015 0.000 0.303 58 G HA3 0.366 4.335 3.960 0.015 0.000 0.303 58 G C 0.194 174.861 174.900 -0.389 0.000 1.293 58 G CA -0.367 44.144 45.100 -0.982 0.000 0.964 58 G HN 0.968 nan 8.290 nan 0.000 0.531 59 G N -0.833 107.907 108.800 -0.100 0.000 2.556 59 G HA2 -0.028 3.941 3.960 0.015 0.000 0.283 59 G HA3 -0.028 3.941 3.960 0.015 0.000 0.283 59 G C 0.326 175.360 174.900 0.224 0.000 1.177 59 G CA 0.760 45.916 45.100 0.094 0.000 0.978 59 G HN 1.738 nan 8.290 nan 0.000 0.554 60 I N 2.000 122.673 120.570 0.172 0.000 2.782 60 I HA 0.301 4.480 4.170 0.015 0.000 0.279 60 I C -2.546 173.681 176.117 0.184 0.000 1.247 60 I CA -1.591 59.836 61.300 0.212 0.000 1.062 60 I CB 1.894 39.976 38.000 0.136 0.000 1.421 60 I HN 0.093 nan 8.210 nan 0.000 0.558 61 P HA 0.147 nan 4.420 nan 0.000 0.269 61 P C -0.586 176.742 177.300 0.047 0.000 1.209 61 P CA 0.120 63.270 63.100 0.084 0.000 0.776 61 P CB 0.666 32.397 31.700 0.051 0.000 0.876 62 L N 2.601 123.788 121.223 -0.060 0.000 2.282 62 L HA 0.412 4.761 4.340 0.015 0.000 0.288 62 L C -0.273 176.402 176.870 -0.326 0.000 1.033 62 L CA -0.941 53.758 54.840 -0.234 0.000 0.807 62 L CB 1.401 43.381 42.059 -0.131 0.000 1.209 62 L HN 0.057 nan 8.230 nan 0.000 0.423 63 V N 4.579 124.139 119.914 -0.590 0.000 2.357 63 V HA 0.514 4.643 4.120 0.015 0.000 0.284 63 V C -0.675 175.169 176.094 -0.417 0.000 1.018 63 V CA -0.466 61.609 62.300 -0.375 0.000 0.841 63 V CB 1.223 32.907 31.823 -0.232 0.000 0.991 63 V HN 0.557 nan 8.190 nan 0.000 0.437 64 F N 7.864 127.610 119.950 -0.341 0.000 2.690 64 F HA 0.585 5.121 4.527 0.015 0.000 0.311 64 F C -2.615 173.025 175.800 -0.268 0.000 1.111 64 F CA -1.260 56.609 58.000 -0.217 0.000 1.003 64 F CB 2.712 41.661 39.000 -0.086 0.000 1.283 64 F HN 0.351 nan 8.300 nan 0.000 0.442 65 P HA 0.153 nan 4.420 nan 0.000 0.262 65 P C -0.839 176.168 177.300 -0.488 0.000 1.304 65 P CA 0.272 62.533 63.100 -1.400 0.000 0.859 65 P CB 1.189 31.643 31.700 -2.077 0.000 1.310 66 V N 0.581 120.303 119.914 -0.320 0.000 2.733 66 V HA 0.512 4.641 4.120 0.015 0.000 0.306 66 V C -1.556 174.542 176.094 0.006 0.000 1.084 66 V CA -1.281 60.975 62.300 -0.073 0.000 0.905 66 V CB 2.158 33.930 31.823 -0.086 0.000 1.010 66 V HN -0.115 nan 8.190 nan 0.000 0.424 67 F N 7.408 127.306 119.950 -0.086 0.000 2.410 67 F HA 0.757 5.296 4.527 0.021 0.000 0.348 67 F C 0.806 176.638 175.800 0.053 0.000 1.106 67 F CA 1.222 59.231 58.000 0.016 0.000 1.163 67 F CB 0.986 39.942 39.000 -0.073 0.000 1.129 67 F HN 1.271 nan 8.300 nan 0.000 0.516 68 G N 4.632 113.024 108.800 -0.680 0.000 2.562 68 G HA2 -0.264 3.705 3.960 0.015 0.000 0.250 68 G HA3 -0.264 3.705 3.960 0.015 0.000 0.250 68 G C -1.143 173.501 174.900 -0.426 0.000 1.269 68 G CA -0.009 44.642 45.100 -0.748 0.000 0.919 68 G HN 0.895 nan 8.290 nan 0.000 0.574 69 K N 0.591 120.810 120.400 -0.301 0.000 2.274 69 K HA 0.501 4.831 4.320 0.015 0.000 0.262 69 K C -0.018 176.521 176.600 -0.102 0.000 0.961 69 K CA -0.635 55.539 56.287 -0.189 0.000 0.833 69 K CB 0.938 33.335 32.500 -0.172 0.000 1.102 69 K HN 0.711 nan 8.250 nan 0.000 0.436 70 N N 1.791 120.454 118.700 -0.062 0.000 2.473 70 N HA 0.125 4.874 4.740 0.015 0.000 0.291 70 N C -0.608 174.889 175.510 -0.022 0.000 1.083 70 N CA -0.074 52.972 53.050 -0.006 0.000 0.951 70 N CB 1.316 39.828 38.487 0.040 0.000 1.164 70 N HN 0.670 nan 8.380 nan 0.000 0.480 71 S N 0.014 115.708 115.700 -0.010 0.000 2.900 71 S HA 0.049 4.528 4.470 0.015 0.000 0.253 71 S C 0.822 175.412 174.600 -0.017 0.000 1.029 71 S CA -0.090 58.099 58.200 -0.019 0.000 1.096 71 S CB -0.293 62.894 63.200 -0.020 0.000 1.067 71 S HN 0.679 nan 8.310 nan 0.000 0.610 72 T N -2.160 112.388 114.554 -0.010 0.000 2.959 72 T HA 0.281 4.640 4.350 0.015 0.000 0.254 72 T C -0.153 174.525 174.700 -0.037 0.000 1.003 72 T CA 0.074 62.166 62.100 -0.015 0.000 0.950 72 T CB -0.059 68.813 68.868 0.006 0.000 1.090 72 T HN 0.313 nan 8.240 nan 0.000 0.503 73 D N 0.848 121.217 120.400 -0.051 0.000 2.278 73 D HA 0.296 4.945 4.640 0.015 0.000 0.245 73 D C 1.126 177.375 176.300 -0.084 0.000 1.052 73 D CA -0.591 53.363 54.000 -0.076 0.000 0.834 73 D CB 1.848 42.576 40.800 -0.121 0.000 1.194 73 D HN 0.145 nan 8.370 nan 0.000 0.481 74 E N 2.269 122.385 120.200 -0.140 0.000 2.086 74 E HA -0.314 4.045 4.350 0.015 0.000 0.200 74 E C 0.738 177.148 176.600 -0.316 0.000 1.012 74 E CA 1.622 57.851 56.400 -0.285 0.000 0.812 74 E CB 0.142 29.557 29.700 -0.475 0.000 0.743 74 E HN 0.638 nan 8.360 nan 0.000 0.453 75 H N -0.683 118.417 119.070 0.051 0.000 2.418 75 H HA 0.066 4.631 4.556 0.014 0.000 0.300 75 H C 2.416 177.839 175.328 0.159 0.000 1.041 75 H CA 0.639 56.770 56.048 0.138 0.000 1.364 75 H CB -0.004 29.880 29.762 0.203 0.000 1.439 75 H HN 0.204 nan 8.280 nan 0.000 0.540 76 L N 1.474 122.806 121.223 0.182 0.000 2.131 76 L HA -0.145 4.204 4.340 0.015 0.000 0.210 76 L C 2.601 179.445 176.870 -0.044 0.000 1.092 76 L CA 1.342 56.162 54.840 -0.033 0.000 0.759 76 L CB -0.369 41.614 42.059 -0.126 0.000 0.903 76 L HN 0.266 nan 8.230 nan 0.000 0.435 77 S N -0.615 115.073 115.700 -0.020 0.000 2.474 77 S HA -0.150 4.329 4.470 0.015 0.000 0.235 77 S C 1.748 176.333 174.600 -0.024 0.000 0.997 77 S CA 0.669 58.850 58.200 -0.032 0.000 0.949 77 S CB -0.254 62.924 63.200 -0.037 0.000 0.766 77 S HN 0.434 nan 8.310 nan 0.000 0.517 78 K N 0.394 120.798 120.400 0.006 0.000 2.296 78 K HA 0.243 4.572 4.320 0.015 0.000 0.200 78 K C 0.433 177.038 176.600 0.009 0.000 1.048 78 K CA 0.191 56.492 56.287 0.022 0.000 0.966 78 K CB -0.206 32.337 32.500 0.073 0.000 0.754 78 K HN 0.406 nan 8.250 nan 0.000 0.466 79 L N 2.816 124.026 121.223 -0.022 0.000 2.439 79 L HA 0.177 4.526 4.340 0.015 0.000 0.261 79 L C -1.953 174.874 176.870 -0.071 0.000 1.153 79 L CA -2.192 52.618 54.840 -0.051 0.000 0.808 79 L CB 0.174 42.150 42.059 -0.138 0.000 1.126 79 L HN -0.048 nan 8.230 nan 0.000 0.460 80 P HA -0.018 nan 4.420 nan 0.000 0.274 80 P C -1.068 176.148 177.300 -0.141 0.000 1.256 80 P CA -0.590 62.460 63.100 -0.083 0.000 0.795 80 P CB 0.443 32.114 31.700 -0.050 0.000 1.038 81 Q N 0.722 120.399 119.800 -0.205 0.000 2.398 81 Q HA -0.172 4.177 4.340 0.015 0.000 0.329 81 Q C -0.095 175.709 176.000 -0.325 0.000 1.079 81 Q CA 0.689 56.263 55.803 -0.381 0.000 1.041 81 Q CB -0.354 28.084 28.738 -0.499 0.000 1.084 81 Q HN 0.488 nan 8.270 nan 0.000 0.386 82 H N 0.803 119.743 119.070 -0.217 0.000 3.237 82 H HA -0.214 4.352 4.556 0.017 0.000 0.231 82 H C 0.670 175.906 175.328 -0.154 0.000 1.148 82 H CA 1.153 57.091 56.048 -0.183 0.000 1.155 82 H CB -1.913 27.757 29.762 -0.154 0.000 1.210 82 H HN 1.139 nan 8.280 nan 0.000 0.317 83 G N -0.202 108.548 108.800 -0.084 0.000 2.527 83 G HA2 -0.065 3.904 3.960 0.015 0.000 0.227 83 G HA3 -0.065 3.904 3.960 0.015 0.000 0.227 83 G C 0.546 175.395 174.900 -0.085 0.000 1.291 83 G CA 0.817 45.819 45.100 -0.163 0.000 0.904 83 G HN 0.819 nan 8.290 nan 0.000 0.577 84 L N -3.279 117.902 121.223 -0.069 0.000 3.039 84 L HA 0.833 5.182 4.340 0.015 0.000 0.269 84 L C 2.519 179.455 176.870 0.109 0.000 1.169 84 L CA 1.665 56.525 54.840 0.034 0.000 0.986 84 L CB -0.437 41.665 42.059 0.072 0.000 1.377 84 L HN 1.566 nan 8.230 nan 0.000 0.575 85 A N 2.033 124.952 122.820 0.164 0.000 1.930 85 A HA -0.137 4.192 4.320 0.015 0.000 0.217 85 A C 2.389 180.135 177.584 0.270 0.000 1.175 85 A CA 1.702 53.923 52.037 0.307 0.000 0.627 85 A CB -0.499 18.750 19.000 0.415 0.000 0.815 85 A HN 0.639 nan 8.150 nan 0.000 0.443 86 R N -0.839 119.707 120.500 0.077 0.000 2.313 86 R HA 0.154 4.503 4.340 0.015 0.000 0.199 86 R C 0.389 176.551 176.300 -0.230 0.000 0.958 86 R CA 0.970 57.038 56.100 -0.055 0.000 1.047 86 R CB -0.297 29.983 30.300 -0.034 0.000 0.955 86 R HN 0.442 nan 8.270 nan 0.000 0.481 87 N N 0.260 118.879 118.700 -0.135 0.000 2.184 87 N HA 0.106 4.855 4.740 0.015 0.000 0.206 87 N C -0.693 174.780 175.510 -0.061 0.000 1.151 87 N CA 0.009 53.017 53.050 -0.070 0.000 0.878 87 N CB 1.117 39.656 38.487 0.086 0.000 1.014 87 N HN 0.043 nan 8.380 nan 0.000 0.512 88 S N 0.129 115.759 115.700 -0.117 0.000 2.513 88 S HA 0.345 4.824 4.470 0.015 0.000 0.299 88 S C -0.099 174.582 174.600 0.135 0.000 1.087 88 S CA -0.495 57.746 58.200 0.068 0.000 1.012 88 S CB 2.565 65.816 63.200 0.085 0.000 1.044 88 S HN -0.069 nan 8.310 nan 0.000 0.485 89 T N 3.158 117.865 114.554 0.253 0.000 2.729 89 T HA 0.227 4.586 4.350 0.015 0.000 0.296 89 T C -0.488 174.439 174.700 0.378 0.000 0.928 89 T CA -0.172 62.141 62.100 0.355 0.000 1.045 89 T CB -0.073 68.997 68.868 0.336 0.000 0.902 89 T HN 0.415 nan 8.240 nan 0.000 0.500 90 W N 2.061 123.453 121.300 0.153 0.000 2.215 90 W HA 0.362 5.029 4.660 0.012 0.000 0.342 90 W C 0.863 177.555 176.519 0.287 0.000 1.237 90 W CA -1.115 56.360 57.345 0.217 0.000 1.283 90 W CB 0.305 29.911 29.460 0.243 0.000 1.131 90 W HN 0.557 nan 8.180 nan 0.000 0.606 91 E N 1.772 122.266 120.200 0.490 0.000 2.227 91 E HA 0.151 4.510 4.350 0.015 0.000 0.282 91 E C -1.148 175.715 176.600 0.437 0.000 1.015 91 E CA -0.814 55.809 56.400 0.372 0.000 0.823 91 E CB 0.560 30.380 29.700 0.199 0.000 1.081 91 E HN 0.257 nan 8.360 nan 0.000 0.396 92 F N 6.124 126.176 119.950 0.169 0.000 2.466 92 F HA 0.143 4.679 4.527 0.015 0.000 0.363 92 F C 0.186 175.909 175.800 -0.129 0.000 1.109 92 F CA -0.268 57.645 58.000 -0.144 0.000 1.161 92 F CB 0.297 39.223 39.000 -0.123 0.000 1.117 92 F HN 0.572 nan 8.300 nan 0.000 0.539 93 L N 5.295 126.191 121.223 -0.546 0.000 2.446 93 L HA 0.312 4.661 4.340 0.015 0.000 0.219 93 L C 1.200 177.636 176.870 -0.723 0.000 1.116 93 L CA 0.582 55.145 54.840 -0.461 0.000 0.844 93 L CB -0.902 41.025 42.059 -0.221 0.000 0.970 93 L HN 0.911 nan 8.230 nan 0.000 0.457 94 G N 0.146 108.113 108.800 -1.389 0.000 2.355 94 G HA2 -0.071 3.899 3.960 0.015 0.000 0.619 94 G HA3 -0.071 3.899 3.960 0.015 0.000 0.619 94 G C -1.093 173.485 174.900 -0.536 0.000 1.337 94 G CA -0.587 43.845 45.100 -1.113 0.000 0.993 94 G HN 0.188 nan 8.290 nan 0.000 0.599 95 Q N -1.375 118.304 119.800 -0.201 0.000 2.259 95 Q HA 0.680 5.029 4.340 0.015 0.000 0.246 95 Q C 0.832 176.790 176.000 -0.070 0.000 0.920 95 Q CA 0.166 55.945 55.803 -0.039 0.000 0.895 95 Q CB 1.483 30.244 28.738 0.039 0.000 1.220 95 Q HN 1.077 nan 8.270 nan 0.000 0.439 96 T N -1.041 113.488 114.554 -0.043 0.000 2.975 96 T HA 0.292 4.651 4.350 0.015 0.000 0.257 96 T C 0.039 174.721 174.700 -0.029 0.000 1.003 96 T CA -0.113 61.962 62.100 -0.042 0.000 0.932 96 T CB 0.346 69.192 68.868 -0.038 0.000 1.087 96 T HN 0.614 nan 8.240 nan 0.000 0.512 97 K N -0.160 120.226 120.400 -0.022 0.000 2.557 97 K HA 0.349 4.678 4.320 0.015 0.000 0.261 97 K C -0.054 176.527 176.600 -0.031 0.000 0.932 97 K CA -0.462 55.810 56.287 -0.024 0.000 0.829 97 K CB 1.786 34.275 32.500 -0.019 0.000 1.358 97 K HN -0.265 nan 8.250 nan 0.000 0.430 98 E N 0.898 121.074 120.200 -0.040 0.000 2.140 98 E HA -0.012 4.347 4.350 0.015 0.000 0.191 98 E C -0.272 176.268 176.600 -0.098 0.000 0.973 98 E CA 0.729 57.093 56.400 -0.058 0.000 0.829 98 E CB 0.188 29.857 29.700 -0.052 0.000 0.781 98 E HN 0.402 nan 8.360 nan 0.000 0.466 99 N N 0.917 119.566 118.700 -0.086 0.000 2.558 99 N HA 0.154 4.903 4.740 0.015 0.000 0.285 99 N C -2.806 172.680 175.510 -0.040 0.000 1.112 99 N CA -1.530 51.449 53.050 -0.118 0.000 0.857 99 N CB 1.566 39.977 38.487 -0.126 0.000 1.376 99 N HN -0.214 nan 8.380 nan 0.000 0.526 100 P HA 0.352 nan 4.420 nan 0.000 0.275 100 P C -2.802 174.458 177.300 -0.067 0.000 1.227 100 P CA -1.157 61.917 63.100 -0.043 0.000 0.781 100 P CB 0.147 31.879 31.700 0.053 0.000 0.906 101 P HA 0.106 nan 4.420 nan 0.000 0.264 101 P C -0.544 176.740 177.300 -0.027 0.000 1.193 101 P CA 0.680 63.739 63.100 -0.068 0.000 0.763 101 P CB 0.194 31.846 31.700 -0.079 0.000 0.810 102 T N 2.340 116.890 114.554 -0.006 0.000 2.971 102 T HA 0.534 4.893 4.350 0.015 0.000 0.304 102 T C -0.354 174.365 174.700 0.033 0.000 1.038 102 T CA -0.507 61.602 62.100 0.014 0.000 1.007 102 T CB 1.251 70.123 68.868 0.006 0.000 1.055 102 T HN 0.283 nan 8.240 nan 0.000 0.451 103 V N 0.952 120.907 119.914 0.069 0.000 3.130 103 V HA 0.780 4.909 4.120 0.015 0.000 0.310 103 V C -1.396 174.732 176.094 0.058 0.000 1.158 103 V CA -1.108 61.241 62.300 0.081 0.000 1.029 103 V CB 2.189 34.135 31.823 0.205 0.000 1.057 103 V HN 0.838 nan 8.190 nan 0.000 0.436 104 Q N 1.126 120.880 119.800 -0.077 0.000 2.394 104 Q HA 0.722 5.071 4.340 0.015 0.000 0.273 104 Q C -1.944 173.950 176.000 -0.176 0.000 1.089 104 Q CA -0.354 55.438 55.803 -0.019 0.000 0.812 104 Q CB 3.033 31.758 28.738 -0.022 0.000 1.353 104 Q HN 0.751 nan 8.270 nan 0.000 0.438 105 F N -0.382 119.714 119.950 0.243 0.000 2.563 105 F HA 0.734 5.272 4.527 0.017 0.000 0.316 105 F C 0.538 176.637 175.800 0.498 0.000 1.076 105 F CA -0.746 57.478 58.000 0.375 0.000 0.921 105 F CB 2.281 41.489 39.000 0.347 0.000 1.209 105 F HN 0.560 nan 8.300 nan 0.000 0.462 106 G N 1.625 110.794 108.800 0.616 0.000 2.519 106 G HA2 0.717 4.687 3.960 0.015 0.000 0.307 106 G HA3 0.717 4.687 3.960 0.015 0.000 0.307 106 G C -2.417 172.519 174.900 0.061 0.000 1.266 106 G CA -0.740 44.558 45.100 0.330 0.000 0.970 106 G HN 0.542 nan 8.290 nan 0.000 0.481 107 L N 0.549 121.579 121.223 -0.321 0.000 2.455 107 L HA 0.792 5.141 4.340 0.015 0.000 0.264 107 L C -0.567 176.179 176.870 -0.208 0.000 0.968 107 L CA -0.685 53.854 54.840 -0.501 0.000 0.827 107 L CB 2.110 43.409 42.059 -1.266 0.000 1.317 107 L HN 0.808 nan 8.230 nan 0.000 0.407 108 K N 2.595 122.869 120.400 -0.211 0.000 2.533 108 K HA 0.631 4.960 4.320 0.015 0.000 0.272 108 K C -2.767 173.611 176.600 -0.371 0.000 0.985 108 K CA -1.766 54.268 56.287 -0.421 0.000 0.876 108 K CB 1.433 33.752 32.500 -0.301 0.000 1.452 108 K HN 0.105 nan 8.250 nan 0.000 0.439 109 P HA -0.206 nan 4.420 nan 0.000 0.217 109 P C 0.394 177.629 177.300 -0.108 0.000 1.151 109 P CA 1.489 64.445 63.100 -0.240 0.000 0.849 109 P CB 0.152 31.683 31.700 -0.281 0.000 0.787 110 E N -0.783 119.340 120.200 -0.128 0.000 2.209 110 E HA -0.141 4.218 4.350 0.015 0.000 0.196 110 E C 1.748 178.330 176.600 -0.029 0.000 0.993 110 E CA 0.980 57.339 56.400 -0.068 0.000 0.819 110 E CB -0.782 28.874 29.700 -0.073 0.000 0.745 110 E HN 0.480 nan 8.360 nan 0.000 0.477 111 I N -4.158 116.394 120.570 -0.030 0.000 4.082 111 I HA 0.439 4.619 4.170 0.015 0.000 0.337 111 I C 0.861 176.999 176.117 0.035 0.000 1.352 111 I CA -0.489 60.818 61.300 0.011 0.000 1.097 111 I CB 0.391 38.401 38.000 0.018 0.000 1.048 111 I HN -0.124 nan 8.210 nan 0.000 0.393 112 A N 1.747 124.587 122.820 0.034 0.000 2.267 112 A HA 0.221 4.550 4.320 0.015 0.000 0.271 112 A C 0.379 178.026 177.584 0.105 0.000 1.131 112 A CA -0.413 51.672 52.037 0.080 0.000 0.818 112 A CB -0.021 19.073 19.000 0.156 0.000 1.118 112 A HN 0.445 nan 8.150 nan 0.000 0.501 113 N N 0.369 119.146 118.700 0.128 0.000 2.374 113 N HA 0.011 4.761 4.740 0.015 0.000 0.269 113 N C -1.847 173.732 175.510 0.115 0.000 1.310 113 N CA -0.997 52.131 53.050 0.131 0.000 0.877 113 N CB 0.776 39.346 38.487 0.139 0.000 1.096 113 N HN 0.128 nan 8.380 nan 0.000 0.484 114 P HA -0.124 nan 4.420 nan 0.000 0.216 114 P C 1.102 178.449 177.300 0.078 0.000 1.153 114 P CA 1.016 64.162 63.100 0.077 0.000 0.848 114 P CB 0.262 32.000 31.700 0.062 0.000 0.787 115 E N 0.006 120.253 120.200 0.079 0.000 2.058 115 E HA -0.168 4.191 4.350 0.015 0.000 0.194 115 E C 1.881 178.535 176.600 0.090 0.000 0.997 115 E CA 1.153 57.597 56.400 0.074 0.000 0.801 115 E CB -0.507 29.233 29.700 0.068 0.000 0.746 115 E HN 0.148 nan 8.360 nan 0.000 0.450 116 L N 0.281 121.568 121.223 0.107 0.000 2.156 116 L HA -0.099 4.250 4.340 0.015 0.000 0.208 116 L C 2.604 179.584 176.870 0.184 0.000 1.095 116 L CA 1.226 56.144 54.840 0.129 0.000 0.770 116 L CB -0.455 41.675 42.059 0.118 0.000 0.914 116 L HN 0.166 nan 8.230 nan 0.000 0.439 117 T N -0.491 114.167 114.554 0.174 0.000 2.821 117 T HA -0.206 4.153 4.350 0.015 0.000 0.267 117 T C 1.951 176.724 174.700 0.123 0.000 1.046 117 T CA 1.204 63.414 62.100 0.184 0.000 1.139 117 T CB -0.064 68.885 68.868 0.134 0.000 0.871 117 T HN 0.231 nan 8.240 nan 0.000 0.454 118 K N 0.681 121.137 120.400 0.094 0.000 2.147 118 K HA 0.024 4.353 4.320 0.015 0.000 0.205 118 K C 2.088 178.742 176.600 0.090 0.000 1.049 118 K CA 0.866 57.193 56.287 0.066 0.000 0.936 118 K CB -0.185 32.347 32.500 0.053 0.000 0.722 118 K HN 0.323 nan 8.250 nan 0.000 0.446 119 L N -1.235 120.066 121.223 0.131 0.000 2.109 119 L HA -0.081 4.268 4.340 0.015 0.000 0.207 119 L C 0.885 177.911 176.870 0.260 0.000 1.086 119 L CA 0.456 55.395 54.840 0.166 0.000 0.760 119 L CB -0.082 42.064 42.059 0.145 0.000 0.910 119 L HN 0.266 nan 8.230 nan 0.000 0.437 120 W N 2.512 123.836 121.300 0.039 0.000 2.319 120 W HA 0.344 5.014 4.660 0.016 0.000 0.288 120 W C -2.324 174.200 176.519 0.007 0.000 0.959 120 W CA -2.081 55.275 57.345 0.018 0.000 1.784 120 W CB 0.968 30.431 29.460 0.005 0.000 1.848 120 W HN -0.213 nan 8.180 nan 0.000 0.408 121 P HA 0.083 nan 4.420 nan 0.000 0.220 121 P C -0.272 176.744 177.300 -0.473 0.000 1.778 121 P CA 0.210 63.147 63.100 -0.272 0.000 0.912 121 P CB -0.038 31.554 31.700 -0.180 0.000 1.861 122 M N 0.303 119.403 119.600 -0.833 0.000 2.367 122 M HA 0.343 4.832 4.480 0.015 0.000 0.339 122 M C 0.304 176.358 176.300 -0.410 0.000 1.177 122 M CA -1.088 53.731 55.300 -0.802 0.000 1.068 122 M CB 0.335 32.117 32.600 -1.362 0.000 1.602 122 M HN -0.104 nan 8.290 nan 0.000 0.457 123 D N 1.914 122.165 120.400 -0.247 0.000 2.255 123 D HA 0.573 5.223 4.640 0.015 0.000 0.249 123 D C -1.388 174.910 176.300 -0.004 0.000 1.078 123 D CA 0.438 54.328 54.000 -0.184 0.000 0.896 123 D CB 0.607 41.311 40.800 -0.159 0.000 1.194 123 D HN 0.483 nan 8.370 nan 0.000 0.429 124 Y N 0.853 121.131 120.300 -0.037 0.000 2.741 124 Y HA 0.571 5.130 4.550 0.015 0.000 0.339 124 Y C -2.303 173.566 175.900 -0.052 0.000 1.226 124 Y CA -1.456 56.642 58.100 -0.003 0.000 1.072 124 Y CB 0.677 39.215 38.460 0.129 0.000 1.331 124 Y HN 0.223 nan 8.280 nan 0.000 0.453 125 L N 2.712 123.997 121.223 0.103 0.000 2.438 125 L HA 0.711 5.060 4.340 0.015 0.000 0.270 125 L C -1.932 174.962 176.870 0.041 0.000 0.972 125 L CA -0.859 53.991 54.840 0.018 0.000 0.831 125 L CB 1.824 43.864 42.059 -0.031 0.000 1.273 125 L HN 0.763 nan 8.230 nan 0.000 0.405 126 L N 6.053 127.270 121.223 -0.010 0.000 2.317 126 L HA 0.613 4.962 4.340 0.015 0.000 0.281 126 L C -0.694 176.214 176.870 0.064 0.000 1.024 126 L CA -0.620 54.169 54.840 -0.086 0.000 0.810 126 L CB 1.807 43.702 42.059 -0.274 0.000 1.240 126 L HN 0.526 nan 8.230 nan 0.000 0.427 127 I N 4.015 124.663 120.570 0.131 0.000 2.439 127 I HA 0.281 4.460 4.170 0.015 0.000 0.285 127 I C -0.853 175.423 176.117 0.264 0.000 1.021 127 I CA -0.561 60.873 61.300 0.224 0.000 1.091 127 I CB 2.319 40.387 38.000 0.114 0.000 1.242 127 I HN 0.366 nan 8.210 nan 0.000 0.439 128 L N 6.553 128.030 121.223 0.423 0.000 2.275 128 L HA 0.528 4.877 4.340 0.015 0.000 0.288 128 L C -0.210 176.824 176.870 0.274 0.000 1.046 128 L CA 0.510 55.535 54.840 0.308 0.000 0.805 128 L CB 1.460 43.644 42.059 0.208 0.000 1.193 128 L HN 0.503 nan 8.230 nan 0.000 0.426 129 T N 4.566 119.234 114.554 0.190 0.000 2.779 129 T HA 0.600 4.959 4.350 0.015 0.000 0.280 129 T C -0.751 174.021 174.700 0.121 0.000 0.987 129 T CA -0.408 61.778 62.100 0.142 0.000 0.966 129 T CB 1.384 70.298 68.868 0.077 0.000 0.933 129 T HN 0.318 nan 8.240 nan 0.000 0.442 130 V N 3.407 123.399 119.914 0.129 0.000 2.444 130 V HA 0.498 4.628 4.120 0.015 0.000 0.294 130 V C -0.089 176.023 176.094 0.030 0.000 1.022 130 V CA -0.783 61.558 62.300 0.068 0.000 0.850 130 V CB 1.655 33.543 31.823 0.108 0.000 0.992 130 V HN 0.884 nan 8.190 nan 0.000 0.426 131 E N 4.021 124.211 120.200 -0.017 0.000 2.191 131 E HA 0.509 4.869 4.350 0.015 0.000 0.263 131 E C -1.616 174.930 176.600 -0.091 0.000 0.881 131 E CA -0.867 55.526 56.400 -0.011 0.000 0.757 131 E CB 1.937 31.666 29.700 0.049 0.000 1.147 131 E HN 0.591 nan 8.360 nan 0.000 0.414 132 L N 5.146 126.297 121.223 -0.121 0.000 2.264 132 L HA 0.540 4.889 4.340 0.015 0.000 0.287 132 L C 0.079 176.795 176.870 -0.257 0.000 1.039 132 L CA 0.008 54.728 54.840 -0.200 0.000 0.829 132 L CB 0.882 42.902 42.059 -0.066 0.000 1.211 132 L HN 0.606 nan 8.230 nan 0.000 0.427 133 G N 1.896 110.194 108.800 -0.837 0.000 2.557 133 G HA2 0.317 4.286 3.960 0.015 0.000 0.292 133 G HA3 0.317 4.286 3.960 0.015 0.000 0.292 133 G C 0.788 175.364 174.900 -0.540 0.000 1.237 133 G CA 0.121 44.596 45.100 -1.043 0.000 0.978 133 G HN 0.773 nan 8.290 nan 0.000 0.498 134 S N -0.987 114.395 115.700 -0.530 0.000 2.419 134 S HA -0.119 4.360 4.470 0.015 0.000 0.233 134 S C 1.030 175.498 174.600 -0.221 0.000 1.016 134 S CA 1.764 59.599 58.200 -0.608 0.000 0.974 134 S CB -0.028 62.897 63.200 -0.458 0.000 0.786 134 S HN 0.677 nan 8.310 nan 0.000 0.492 135 D N -1.075 119.275 120.400 -0.083 0.000 2.651 135 D HA 0.187 4.837 4.640 0.015 0.000 0.280 135 D C -0.172 176.330 176.300 0.336 0.000 1.496 135 D CA -0.728 53.351 54.000 0.132 0.000 0.792 135 D CB -0.801 40.072 40.800 0.121 0.000 1.144 135 D HN 0.645 nan 8.370 nan 0.000 0.470 136 Y N -1.617 118.814 120.300 0.218 0.000 2.638 136 Y HA 0.728 5.287 4.550 0.015 0.000 0.335 136 Y C -2.248 173.528 175.900 -0.208 0.000 1.155 136 Y CA -1.809 56.355 58.100 0.107 0.000 1.046 136 Y CB 1.162 39.631 38.460 0.014 0.000 1.303 136 Y HN -0.090 nan 8.280 nan 0.000 0.460 137 L N 2.688 123.655 121.223 -0.427 0.000 2.406 137 L HA 0.605 4.954 4.340 0.015 0.000 0.272 137 L C -1.270 175.441 176.870 -0.266 0.000 0.980 137 L CA -0.828 53.599 54.840 -0.687 0.000 0.831 137 L CB 1.856 42.978 42.059 -1.562 0.000 1.253 137 L HN 0.806 nan 8.230 nan 0.000 0.406 138 K N 2.735 123.073 120.400 -0.104 0.000 2.274 138 K HA 0.710 5.039 4.320 0.015 0.000 0.262 138 K C -1.063 175.449 176.600 -0.147 0.000 0.961 138 K CA -0.351 55.865 56.287 -0.117 0.000 0.833 138 K CB 1.195 33.626 32.500 -0.116 0.000 1.102 138 K HN 0.727 nan 8.250 nan 0.000 0.436 139 T N 0.931 115.369 114.554 -0.193 0.000 2.809 139 T HA 0.698 5.058 4.350 0.015 0.000 0.296 139 T C -0.481 174.203 174.700 -0.026 0.000 1.015 139 T CA -0.889 61.122 62.100 -0.149 0.000 0.954 139 T CB 1.510 70.201 68.868 -0.294 0.000 0.950 139 T HN 0.485 nan 8.240 nan 0.000 0.450 140 A N 3.461 126.358 122.820 0.128 0.000 2.340 140 A HA 0.880 5.209 4.320 0.015 0.000 0.331 140 A C -0.782 176.934 177.584 0.221 0.000 1.140 140 A CA -0.930 51.242 52.037 0.224 0.000 0.801 140 A CB 1.012 20.089 19.000 0.129 0.000 1.234 140 A HN 0.931 nan 8.150 nan 0.000 0.469 141 I N 0.260 120.893 120.570 0.105 0.000 2.608 141 I HA 0.551 4.730 4.170 0.015 0.000 0.295 141 I C -0.534 175.463 176.117 -0.201 0.000 1.049 141 I CA -0.319 60.891 61.300 -0.149 0.000 1.063 141 I CB 1.994 39.539 38.000 -0.758 0.000 1.248 141 I HN 0.768 nan 8.210 nan 0.000 0.424 142 E N 6.014 126.142 120.200 -0.120 0.000 2.234 142 E HA 0.648 5.008 4.350 0.015 0.000 0.266 142 E C -1.919 174.659 176.600 -0.037 0.000 0.877 142 E CA -0.731 55.633 56.400 -0.061 0.000 0.758 142 E CB 1.906 31.600 29.700 -0.011 0.000 1.170 142 E HN 0.476 nan 8.360 nan 0.000 0.415 143 V N 4.096 124.055 119.914 0.075 0.000 2.417 143 V HA 0.341 4.470 4.120 0.015 0.000 0.291 143 V C -0.330 175.810 176.094 0.077 0.000 1.024 143 V CA -0.650 61.643 62.300 -0.012 0.000 0.861 143 V CB 1.553 33.279 31.823 -0.161 0.000 0.985 143 V HN 0.712 nan 8.190 nan 0.000 0.436 144 E N 3.776 124.002 120.200 0.044 0.000 2.187 144 E HA 0.305 4.664 4.350 0.015 0.000 0.268 144 E C -0.690 175.960 176.600 0.083 0.000 0.896 144 E CA -0.800 55.645 56.400 0.074 0.000 0.766 144 E CB 1.276 31.004 29.700 0.047 0.000 1.142 144 E HN 0.648 nan 8.360 nan 0.000 0.408 145 N N 2.969 121.730 118.700 0.102 0.000 2.448 145 N HA 0.003 4.752 4.740 0.015 0.000 0.250 145 N C 0.307 175.846 175.510 0.048 0.000 1.136 145 N CA 0.106 53.212 53.050 0.095 0.000 0.953 145 N CB 0.815 39.369 38.487 0.113 0.000 1.251 145 N HN 0.523 nan 8.380 nan 0.000 0.502 146 T N -0.667 113.898 114.554 0.019 0.000 3.148 146 T HA 0.046 4.405 4.350 0.015 0.000 0.253 146 T C 0.917 175.600 174.700 -0.029 0.000 1.134 146 T CA -0.350 61.740 62.100 -0.016 0.000 1.051 146 T CB -0.133 68.705 68.868 -0.050 0.000 0.959 146 T HN 0.297 nan 8.240 nan 0.000 0.525 147 S N 1.690 117.377 115.700 -0.023 0.000 2.576 147 S HA 0.257 4.736 4.470 0.015 0.000 0.276 147 S C 1.532 176.121 174.600 -0.019 0.000 1.339 147 S CA -0.142 58.037 58.200 -0.034 0.000 1.039 147 S CB 0.731 63.907 63.200 -0.040 0.000 0.902 147 S HN 0.552 nan 8.310 nan 0.000 0.516 148 S N 2.423 118.108 115.700 -0.025 0.000 2.501 148 S HA 0.026 4.505 4.470 0.015 0.000 0.220 148 S C 1.315 175.907 174.600 -0.012 0.000 0.997 148 S CA 0.650 58.840 58.200 -0.015 0.000 0.919 148 S CB -0.149 63.040 63.200 -0.019 0.000 0.778 148 S HN 0.831 nan 8.310 nan 0.000 0.523 149 S N -0.150 115.539 115.700 -0.019 0.000 2.691 149 S HA 0.381 4.860 4.470 0.015 0.000 0.258 149 S C 0.174 174.763 174.600 -0.018 0.000 1.078 149 S CA -0.594 57.595 58.200 -0.018 0.000 1.000 149 S CB 0.022 63.206 63.200 -0.025 0.000 0.942 149 S HN 0.278 nan 8.310 nan 0.000 0.521 150 K N 1.804 122.188 120.400 -0.026 0.000 2.138 150 K HA 0.474 4.803 4.320 0.015 0.000 0.263 150 K C -0.638 175.960 176.600 -0.004 0.000 0.965 150 K CA -0.431 55.839 56.287 -0.029 0.000 0.868 150 K CB 1.829 34.290 32.500 -0.065 0.000 1.083 150 K HN 0.290 nan 8.250 nan 0.000 0.443 151 E N 2.037 122.241 120.200 0.007 0.000 2.383 151 E HA 0.078 4.437 4.350 0.015 0.000 0.264 151 E C -1.253 175.381 176.600 0.057 0.000 1.050 151 E CA -0.482 55.940 56.400 0.037 0.000 0.896 151 E CB 0.567 30.286 29.700 0.031 0.000 0.982 151 E HN 0.251 nan 8.360 nan 0.000 0.424 152 L N 4.382 125.681 121.223 0.125 0.000 2.287 152 L HA 0.394 4.743 4.340 0.015 0.000 0.287 152 L C -1.050 176.008 176.870 0.313 0.000 1.022 152 L CA -0.186 54.785 54.840 0.219 0.000 0.814 152 L CB 1.030 43.250 42.059 0.269 0.000 1.217 152 L HN 0.477 nan 8.230 nan 0.000 0.420 153 K N 6.012 126.589 120.400 0.294 0.000 2.307 153 K HA 0.643 4.972 4.320 0.015 0.000 0.263 153 K C -1.662 175.132 176.600 0.323 0.000 0.973 153 K CA -0.525 55.868 56.287 0.177 0.000 0.846 153 K CB 0.810 33.282 32.500 -0.047 0.000 1.100 153 K HN 0.591 nan 8.250 nan 0.000 0.438 154 F N -0.005 120.037 119.950 0.153 0.000 2.693 154 F HA 0.424 4.960 4.527 0.014 0.000 0.309 154 F C -1.513 174.359 175.800 0.121 0.000 1.129 154 F CA -1.182 56.898 58.000 0.134 0.000 0.948 154 F CB 0.927 39.917 39.000 -0.015 0.000 1.315 154 F HN 0.388 nan 8.300 nan 0.000 0.447 155 N N 0.808 119.572 118.700 0.106 0.000 2.472 155 N HA 0.394 5.143 4.740 0.015 0.000 0.289 155 N C -2.042 173.648 175.510 0.300 0.000 1.156 155 N CA -0.738 52.279 53.050 -0.054 0.000 0.940 155 N CB 1.765 40.181 38.487 -0.117 0.000 1.200 155 N HN 0.713 nan 8.380 nan 0.000 0.511 156 W N 3.149 124.481 121.300 0.052 0.000 2.839 156 W HA 0.639 5.311 4.660 0.020 0.000 0.334 156 W C -2.126 174.422 176.519 0.047 0.000 1.064 156 W CA -0.573 56.859 57.345 0.145 0.000 1.236 156 W CB 1.192 30.779 29.460 0.212 0.000 1.405 156 W HN 0.417 nan 8.180 nan 0.000 0.478 157 L N 5.541 126.281 121.223 -0.805 0.000 2.472 157 L HA 0.562 4.911 4.340 0.015 0.000 0.260 157 L C -1.841 174.661 176.870 -0.614 0.000 0.963 157 L CA -0.474 54.092 54.840 -0.457 0.000 0.829 157 L CB 2.068 43.967 42.059 -0.268 0.000 1.348 157 L HN 0.240 nan 8.230 nan 0.000 0.408 158 F N 3.370 123.305 119.950 -0.025 0.000 2.391 158 F HA 0.297 4.833 4.527 0.015 0.000 0.359 158 F C 0.650 176.474 175.800 0.039 0.000 1.122 158 F CA -0.294 57.741 58.000 0.058 0.000 1.120 158 F CB 0.580 39.694 39.000 0.190 0.000 1.142 158 F HN 0.448 nan 8.300 nan 0.000 0.483 159 H N 3.595 122.740 119.070 0.124 0.000 2.768 159 H HA 0.156 4.723 4.556 0.018 0.000 0.219 159 H C -0.394 175.013 175.328 0.131 0.000 1.898 159 H CA -0.082 56.006 56.048 0.067 0.000 1.313 159 H CB -0.337 29.428 29.762 0.005 0.000 1.701 159 H HN 0.461 nan 8.280 nan 0.000 0.534 160 T N 3.217 117.856 114.554 0.141 0.000 2.799 160 T HA 0.044 4.403 4.350 0.015 0.000 0.296 160 T C 0.029 174.757 174.700 0.047 0.000 0.947 160 T CA 0.102 62.234 62.100 0.053 0.000 1.141 160 T CB -0.042 68.715 68.868 -0.187 0.000 0.891 160 T HN 0.329 nan 8.240 nan 0.000 0.533 161 Y N 3.023 123.361 120.300 0.063 0.000 2.594 161 Y HA 0.353 4.910 4.550 0.012 0.000 0.342 161 Y C 0.149 176.078 175.900 0.048 0.000 1.010 161 Y CA -1.088 57.123 58.100 0.185 0.000 1.270 161 Y CB -0.020 38.665 38.460 0.374 0.000 1.125 161 Y HN 0.557 nan 8.280 nan 0.000 0.513 162 F N 2.797 122.852 119.950 0.175 0.000 2.443 162 F HA 0.269 4.805 4.527 0.016 0.000 0.353 162 F C 0.843 176.727 175.800 0.140 0.000 1.101 162 F CA -0.436 57.568 58.000 0.008 0.000 1.226 162 F CB 0.600 39.462 39.000 -0.230 0.000 1.140 162 F HN 0.338 nan 8.300 nan 0.000 0.557 163 R N 5.171 125.898 120.500 0.378 0.000 2.340 163 R HA 0.623 4.972 4.340 0.015 0.000 0.300 163 R C -0.739 175.791 176.300 0.383 0.000 1.069 163 R CA -0.299 56.031 56.100 0.384 0.000 0.984 163 R CB 0.404 30.897 30.300 0.320 0.000 1.003 163 R HN 0.808 nan 8.270 nan 0.000 0.459 164 I N -0.542 120.172 120.570 0.239 0.000 3.174 164 I HA 0.388 4.567 4.170 0.015 0.000 0.313 164 I C 0.155 176.327 176.117 0.092 0.000 1.155 164 I CA -1.014 60.384 61.300 0.164 0.000 0.977 164 I CB 2.361 40.432 38.000 0.118 0.000 1.248 164 I HN 0.587 nan 8.210 nan 0.000 0.453 165 E N 0.382 120.614 120.200 0.054 0.000 2.060 165 E HA -0.034 4.326 4.350 0.015 0.000 0.189 165 E C -0.582 176.017 176.600 -0.002 0.000 0.974 165 E CA 1.185 57.600 56.400 0.025 0.000 0.808 165 E CB 0.336 30.044 29.700 0.014 0.000 0.768 165 E HN 0.703 nan 8.360 nan 0.000 0.453 166 D N -0.887 119.513 120.400 -0.000 0.000 2.764 166 D HA 0.065 4.715 4.640 0.015 0.000 0.227 166 D C 0.008 176.317 176.300 0.015 0.000 1.347 166 D CA -0.300 53.688 54.000 -0.020 0.000 0.953 166 D CB 1.144 41.938 40.800 -0.009 0.000 1.476 166 D HN -0.125 nan 8.370 nan 0.000 0.585 167 I N 3.232 123.796 120.570 -0.011 0.000 2.264 167 I HA -0.136 4.043 4.170 0.015 0.000 0.248 167 I C 1.567 177.820 176.117 0.226 0.000 1.111 167 I CA 1.741 63.088 61.300 0.079 0.000 1.382 167 I CB 0.036 38.070 38.000 0.057 0.000 1.060 167 I HN 0.585 nan 8.210 nan 0.000 0.418 168 E N -0.398 119.919 120.200 0.194 0.000 2.418 168 E HA -0.034 4.325 4.350 0.015 0.000 0.197 168 E C 1.862 178.554 176.600 0.153 0.000 1.026 168 E CA 0.681 57.220 56.400 0.232 0.000 0.862 168 E CB -0.201 29.635 29.700 0.226 0.000 0.799 168 E HN 0.642 nan 8.360 nan 0.000 0.518 169 G N 0.552 109.422 108.800 0.117 0.000 3.088 169 G HA2 -0.007 3.962 3.960 0.015 0.000 0.217 169 G HA3 -0.007 3.962 3.960 0.015 0.000 0.217 169 G C 0.438 175.398 174.900 0.099 0.000 1.159 169 G CA -0.132 45.019 45.100 0.086 0.000 0.760 169 G HN 0.005 nan 8.290 nan 0.000 0.550 170 T N 2.176 116.825 114.554 0.158 0.000 2.882 170 T HA 0.584 4.943 4.350 0.015 0.000 0.287 170 T C 0.107 174.936 174.700 0.215 0.000 0.992 170 T CA -0.175 62.035 62.100 0.182 0.000 1.076 170 T CB 1.454 70.442 68.868 0.200 0.000 0.961 170 T HN 0.299 nan 8.240 nan 0.000 0.490 171 M N 0.662 120.350 119.600 0.147 0.000 2.572 171 M HA 0.805 5.294 4.480 0.015 0.000 0.299 171 M C -1.750 174.609 176.300 0.099 0.000 1.205 171 M CA -1.189 54.166 55.300 0.093 0.000 0.876 171 M CB 1.912 34.519 32.600 0.010 0.000 1.728 171 M HN 0.172 nan 8.290 nan 0.000 0.458 172 V N 2.214 122.167 119.914 0.064 0.000 2.448 172 V HA 0.594 4.724 4.120 0.015 0.000 0.295 172 V C -0.070 176.010 176.094 -0.023 0.000 1.025 172 V CA -0.359 61.967 62.300 0.043 0.000 0.859 172 V CB 1.716 33.602 31.823 0.106 0.000 0.988 172 V HN 1.049 nan 8.190 nan 0.000 0.431 173 S N 2.875 118.557 115.700 -0.030 0.000 2.638 173 S HA 0.638 5.117 4.470 0.015 0.000 0.298 173 S C 0.154 174.720 174.600 -0.056 0.000 1.111 173 S CA -0.303 57.875 58.200 -0.037 0.000 1.027 173 S CB 1.289 64.477 63.200 -0.020 0.000 1.064 173 S HN 0.859 nan 8.310 nan 0.000 0.525 174 N N -0.877 117.791 118.700 -0.053 0.000 2.952 174 N HA -0.114 4.635 4.740 0.015 0.000 0.245 174 N C -0.039 175.413 175.510 -0.097 0.000 1.029 174 N CA 0.795 53.810 53.050 -0.058 0.000 0.870 174 N CB -1.440 37.020 38.487 -0.045 0.000 1.121 174 N HN 0.630 nan 8.380 nan 0.000 0.559 175 L N -0.425 120.717 121.223 -0.135 0.000 2.766 175 L HA 0.447 4.796 4.340 0.015 0.000 0.242 175 L C 0.888 177.728 176.870 -0.051 0.000 1.136 175 L CA -0.057 54.650 54.840 -0.221 0.000 0.933 175 L CB 0.361 42.068 42.059 -0.588 0.000 1.241 175 L HN 0.238 nan 8.230 nan 0.000 0.522 176 A N 0.328 123.144 122.820 -0.007 0.000 2.546 176 A HA 0.376 4.705 4.320 0.015 0.000 0.243 176 A C 1.463 179.077 177.584 0.049 0.000 1.063 176 A CA 0.928 52.990 52.037 0.043 0.000 0.757 176 A CB -0.285 18.731 19.000 0.025 0.000 0.991 176 A HN 0.610 nan 8.150 nan 0.000 0.503 177 G N 1.298 110.142 108.800 0.073 0.000 2.176 177 G HA2 -0.219 3.750 3.960 0.015 0.000 0.253 177 G HA3 -0.219 3.750 3.960 0.015 0.000 0.253 177 G C 0.254 175.197 174.900 0.072 0.000 0.979 177 G CA 0.491 45.625 45.100 0.057 0.000 0.641 177 G HN 0.805 nan 8.290 nan 0.000 0.530 178 M N 0.199 119.872 119.600 0.122 0.000 2.274 178 M HA 0.401 4.890 4.480 0.015 0.000 0.344 178 M C 0.540 176.914 176.300 0.124 0.000 1.161 178 M CA -0.395 54.990 55.300 0.143 0.000 1.126 178 M CB 1.266 33.998 32.600 0.220 0.000 1.522 178 M HN 0.120 nan 8.290 nan 0.000 0.461 179 K N 2.729 123.156 120.400 0.045 0.000 2.298 179 K HA 0.474 4.803 4.320 0.015 0.000 0.280 179 K C -1.286 175.223 176.600 -0.152 0.000 1.032 179 K CA -0.427 55.832 56.287 -0.046 0.000 0.958 179 K CB 0.611 33.086 32.500 -0.041 0.000 0.978 179 K HN 0.586 nan 8.250 nan 0.000 0.472 180 L N 1.705 122.721 121.223 -0.346 0.000 2.350 180 L HA 0.538 4.887 4.340 0.015 0.000 0.260 180 L C -1.460 175.177 176.870 -0.390 0.000 1.015 180 L CA -1.031 53.498 54.840 -0.520 0.000 0.821 180 L CB 0.915 42.353 42.059 -1.035 0.000 1.370 180 L HN 0.513 nan 8.230 nan 0.000 0.416 181 Y N 0.887 120.958 120.300 -0.382 0.000 2.335 181 Y HA 0.546 5.104 4.550 0.014 0.000 0.338 181 Y C -0.810 174.941 175.900 -0.250 0.000 0.977 181 Y CA -0.627 57.311 58.100 -0.271 0.000 1.114 181 Y CB 1.180 39.560 38.460 -0.135 0.000 1.182 181 Y HN 0.822 nan 8.280 nan 0.000 0.463 182 D N 5.429 125.313 120.400 -0.860 0.000 2.359 182 D HA 0.113 4.762 4.640 0.015 0.000 0.230 182 D C 0.186 176.052 176.300 -0.723 0.000 1.118 182 D CA 0.054 53.715 54.000 -0.564 0.000 0.844 182 D CB 1.320 41.986 40.800 -0.222 0.000 1.059 182 D HN 0.839 nan 8.370 nan 0.000 0.493 183 Q N 2.767 122.322 119.800 -0.408 0.000 2.436 183 Q HA -0.005 4.344 4.340 0.015 0.000 0.209 183 Q C 1.546 177.485 176.000 -0.101 0.000 0.965 183 Q CA 0.622 56.298 55.803 -0.212 0.000 0.910 183 Q CB 0.733 29.494 28.738 0.038 0.000 0.980 183 Q HN 0.613 nan 8.270 nan 0.000 0.491 184 L N -0.438 120.732 121.223 -0.088 0.000 2.145 184 L HA -0.038 4.311 4.340 0.015 0.000 0.201 184 L C 2.016 178.858 176.870 -0.046 0.000 1.075 184 L CA 0.678 55.499 54.840 -0.032 0.000 0.773 184 L CB -0.179 41.877 42.059 -0.005 0.000 0.936 184 L HN 0.194 nan 8.230 nan 0.000 0.451 185 L N -0.544 120.638 121.223 -0.067 0.000 2.418 185 L HA 0.013 4.362 4.340 0.015 0.000 0.218 185 L C 0.420 177.261 176.870 -0.049 0.000 1.125 185 L CA 0.036 54.852 54.840 -0.039 0.000 0.835 185 L CB -0.043 42.017 42.059 0.001 0.000 0.953 185 L HN 0.209 nan 8.230 nan 0.000 0.454 186 K N 1.341 121.660 120.400 -0.135 0.000 3.125 186 K HA -0.182 4.147 4.320 0.015 0.000 0.268 186 K C -0.104 176.516 176.600 0.033 0.000 1.078 186 K CA 0.907 57.156 56.287 -0.063 0.000 0.775 186 K CB -1.985 30.554 32.500 0.065 0.000 1.253 186 K HN 0.769 nan 8.250 nan 0.000 0.486 187 E N -1.754 118.393 120.200 -0.088 0.000 2.408 187 E HA 0.605 4.964 4.350 0.015 0.000 0.275 187 E C -1.051 175.586 176.600 0.061 0.000 0.935 187 E CA -1.025 55.435 56.400 0.100 0.000 0.775 187 E CB 1.681 31.462 29.700 0.134 0.000 1.277 187 E HN -0.060 nan 8.360 nan 0.000 0.455 188 S N 0.700 116.507 115.700 0.178 0.000 2.565 188 S HA 0.681 5.160 4.470 0.015 0.000 0.290 188 S C -1.289 173.374 174.600 0.104 0.000 1.150 188 S CA -0.545 57.691 58.200 0.062 0.000 1.058 188 S CB 0.399 63.667 63.200 0.113 0.000 1.032 188 S HN 0.531 nan 8.310 nan 0.000 0.510 189 Y N -1.813 118.473 120.300 -0.024 0.000 2.677 189 Y HA 0.636 5.195 4.550 0.015 0.000 0.334 189 Y C -1.319 174.556 175.900 -0.042 0.000 1.196 189 Y CA -1.520 56.560 58.100 -0.033 0.000 1.059 189 Y CB 0.096 38.531 38.460 -0.042 0.000 1.315 189 Y HN 0.278 nan 8.280 nan 0.000 0.455 190 V N 1.931 121.951 119.914 0.177 0.000 2.583 190 V HA 0.142 4.272 4.120 0.015 0.000 0.287 190 V C -0.227 175.985 176.094 0.198 0.000 1.051 190 V CA -0.213 62.153 62.300 0.109 0.000 1.010 190 V CB 1.112 32.978 31.823 0.073 0.000 0.988 190 V HN 0.774 nan 8.190 nan 0.000 0.478 191 D N 4.097 124.597 120.400 0.165 0.000 2.359 191 D HA 0.104 4.754 4.640 0.015 0.000 0.250 191 D C 0.835 177.210 176.300 0.125 0.000 1.264 191 D CA 0.100 54.236 54.000 0.227 0.000 0.911 191 D CB 0.735 41.736 40.800 0.334 0.000 1.056 191 D HN 0.511 nan 8.370 nan 0.000 0.499 192 K N 2.282 122.690 120.400 0.014 0.000 2.404 192 K HA 0.033 4.362 4.320 0.015 0.000 0.194 192 K C 0.017 176.514 176.600 -0.172 0.000 1.023 192 K CA -0.170 56.059 56.287 -0.097 0.000 1.094 192 K CB 0.182 32.587 32.500 -0.157 0.000 0.841 192 K HN 0.519 nan 8.250 nan 0.000 0.523 193 H N 0.929 120.015 119.070 0.027 0.000 2.582 193 H HA 0.037 4.602 4.556 0.015 0.000 0.345 193 H C -1.470 173.857 175.328 -0.002 0.000 1.104 193 H CA -1.683 54.365 56.048 -0.001 0.000 1.390 193 H CB 0.864 30.615 29.762 -0.018 0.000 1.461 193 H HN -0.085 nan 8.280 nan 0.000 0.551 194 P HA -0.076 nan 4.420 nan 0.000 0.225 194 P C -0.298 177.021 177.300 0.031 0.000 1.156 194 P CA 0.791 63.919 63.100 0.047 0.000 0.787 194 P CB 0.570 32.288 31.700 0.029 0.000 0.802 195 V N -4.444 115.488 119.914 0.030 0.000 3.159 195 V HA 0.535 4.664 4.120 0.015 0.000 0.308 195 V C -0.518 175.536 176.094 -0.068 0.000 1.190 195 V CA -1.361 60.928 62.300 -0.019 0.000 1.037 195 V CB 2.131 33.934 31.823 -0.032 0.000 1.060 195 V HN -0.330 nan 8.190 nan 0.000 0.437 196 V N 2.532 122.367 119.914 -0.132 0.000 2.432 196 V HA 0.666 4.795 4.120 0.015 0.000 0.275 196 V C 0.723 176.479 176.094 -0.563 0.000 1.043 196 V CA 0.596 62.710 62.300 -0.310 0.000 0.925 196 V CB 0.937 32.614 31.823 -0.244 0.000 0.985 196 V HN 1.274 nan 8.190 nan 0.000 0.466 197 T N 1.319 115.444 114.554 -0.716 0.000 2.910 197 T HA 0.825 5.184 4.350 0.015 0.000 0.287 197 T C -1.014 173.084 174.700 -1.002 0.000 1.050 197 T CA -0.649 61.020 62.100 -0.719 0.000 1.011 197 T CB 1.860 70.543 68.868 -0.309 0.000 1.195 197 T HN 0.168 nan 8.240 nan 0.000 0.540 198 F N 1.373 121.292 119.950 -0.052 0.000 2.539 198 F HA 0.484 5.021 4.527 0.016 0.000 0.328 198 F C 0.840 176.541 175.800 -0.165 0.000 1.148 198 F CA -0.998 56.944 58.000 -0.096 0.000 0.940 198 F CB 1.565 40.607 39.000 0.070 0.000 1.194 198 F HN 0.900 nan 8.300 nan 0.000 0.438 199 N N 1.788 120.283 118.700 -0.343 0.000 2.167 199 N HA 0.177 4.926 4.740 0.015 0.000 0.234 199 N C -0.670 174.160 175.510 -1.132 0.000 1.312 199 N CA -0.371 52.399 53.050 -0.466 0.000 0.861 199 N CB 0.951 39.346 38.487 -0.153 0.000 1.217 199 N HN 0.700 nan 8.380 nan 0.000 0.504 200 Q N -0.490 118.301 119.800 -1.682 0.000 2.804 200 Q HA 0.188 4.537 4.340 0.015 0.000 0.302 200 Q C -1.595 173.772 176.000 -1.055 0.000 0.885 200 Q CA -0.897 53.897 55.803 -1.682 0.000 0.759 200 Q CB 0.865 29.178 28.738 -0.709 0.000 1.465 200 Q HN 0.085 nan 8.270 nan 0.000 0.432 201 E N 0.582 120.468 120.200 -0.522 0.000 2.608 201 E HA 0.071 4.430 4.350 0.015 0.000 0.259 201 E C -1.015 175.529 176.600 -0.093 0.000 0.951 201 E CA 0.952 57.271 56.400 -0.135 0.000 0.945 201 E CB 0.525 30.204 29.700 -0.035 0.000 0.916 201 E HN 0.466 nan 8.360 nan 0.000 0.477 202 T N 4.392 118.949 114.554 0.005 0.000 2.916 202 T HA 0.277 4.636 4.350 0.015 0.000 0.298 202 T C -1.245 173.587 174.700 0.221 0.000 1.031 202 T CA -0.814 61.345 62.100 0.098 0.000 0.993 202 T CB 1.335 70.322 68.868 0.198 0.000 1.045 202 T HN 0.370 nan 8.240 nan 0.000 0.454 203 D N 2.466 123.001 120.400 0.225 0.000 2.445 203 D HA 0.379 5.029 4.640 0.015 0.000 0.236 203 D C -0.847 175.539 176.300 0.142 0.000 1.315 203 D CA -0.277 53.910 54.000 0.310 0.000 0.924 203 D CB 0.794 41.800 40.800 0.343 0.000 1.447 203 D HN 0.487 nan 8.370 nan 0.000 0.532 204 V N 0.124 120.118 119.914 0.134 0.000 2.962 204 V HA 0.715 4.844 4.120 0.015 0.000 0.313 204 V C -0.274 175.827 176.094 0.013 0.000 1.099 204 V CA -0.870 61.415 62.300 -0.024 0.000 0.971 204 V CB 2.337 34.071 31.823 -0.148 0.000 1.028 204 V HN 0.269 nan 8.190 nan 0.000 0.430 205 I N 3.509 124.037 120.570 -0.069 0.000 2.420 205 I HA 0.445 4.624 4.170 0.015 0.000 0.282 205 I C -0.974 175.073 176.117 -0.116 0.000 1.019 205 I CA -0.398 60.892 61.300 -0.017 0.000 1.130 205 I CB 1.140 39.168 38.000 0.046 0.000 1.262 205 I HN 0.632 nan 8.210 nan 0.000 0.454 206 Y N 4.669 124.944 120.300 -0.043 0.000 2.304 206 Y HA 0.315 4.873 4.550 0.015 0.000 0.327 206 Y C 0.540 176.389 175.900 -0.085 0.000 1.209 206 Y CA 0.033 58.099 58.100 -0.058 0.000 1.299 206 Y CB 0.847 39.283 38.460 -0.039 0.000 1.249 206 Y HN 0.492 nan 8.280 nan 0.000 0.519 207 Q N 1.419 121.247 119.800 0.047 0.000 2.351 207 Q HA 0.345 4.694 4.340 0.015 0.000 0.273 207 Q C -0.607 175.351 176.000 -0.070 0.000 1.077 207 Q CA -1.075 54.680 55.803 -0.079 0.000 0.843 207 Q CB 1.438 30.091 28.738 -0.143 0.000 1.367 207 Q HN 0.681 nan 8.270 nan 0.000 0.449 208 N N -0.791 117.820 118.700 -0.149 0.000 2.758 208 N HA -0.141 4.608 4.740 0.015 0.000 0.248 208 N C -1.308 174.169 175.510 -0.055 0.000 1.076 208 N CA 0.332 53.316 53.050 -0.110 0.000 0.696 208 N CB -1.581 36.852 38.487 -0.088 0.000 0.979 208 N HN 0.229 nan 8.380 nan 0.000 0.550 209 V N 1.111 120.997 119.914 -0.047 0.000 2.383 209 V HA 0.342 4.471 4.120 0.015 0.000 0.275 209 V C 0.996 177.075 176.094 -0.025 0.000 1.036 209 V CA -0.374 61.910 62.300 -0.028 0.000 0.889 209 V CB 1.657 33.467 31.823 -0.021 0.000 0.985 209 V HN 0.486 nan 8.190 nan 0.000 0.459 210 S N 4.742 120.433 115.700 -0.015 0.000 2.707 210 S HA 0.597 5.076 4.470 0.015 0.000 0.276 210 S C 1.416 176.021 174.600 0.008 0.000 1.179 210 S CA 0.015 58.212 58.200 -0.006 0.000 0.992 210 S CB 1.702 64.904 63.200 0.004 0.000 1.030 210 S HN 1.002 nan 8.310 nan 0.000 0.554 211 A N 0.344 123.179 122.820 0.026 0.000 2.139 211 A HA -0.058 4.271 4.320 0.015 0.000 0.221 211 A C 1.817 179.428 177.584 0.046 0.000 1.159 211 A CA 1.339 53.406 52.037 0.050 0.000 0.662 211 A CB -0.709 18.357 19.000 0.110 0.000 0.796 211 A HN 0.811 nan 8.150 nan 0.000 0.463 212 E N -0.818 119.401 120.200 0.033 0.000 2.447 212 E HA 0.003 4.362 4.350 0.015 0.000 0.195 212 E C 0.899 177.511 176.600 0.020 0.000 1.028 212 E CA 0.134 56.550 56.400 0.027 0.000 0.876 212 E CB -0.001 29.712 29.700 0.021 0.000 0.885 212 E HN 0.614 nan 8.360 nan 0.000 0.500 213 R N 1.313 121.822 120.500 0.015 0.000 2.233 213 R HA 0.438 4.788 4.340 0.015 0.000 0.334 213 R C -0.838 175.468 176.300 0.010 0.000 1.037 213 R CA -0.198 55.905 56.100 0.005 0.000 0.920 213 R CB 0.630 30.925 30.300 -0.008 0.000 1.137 213 R HN -0.115 nan 8.270 nan 0.000 0.492 214 A N 5.721 128.550 122.820 0.014 0.000 2.363 214 A HA 0.387 4.716 4.320 0.015 0.000 0.270 214 A C -0.093 177.492 177.584 0.001 0.000 1.121 214 A CA -0.549 51.501 52.037 0.022 0.000 0.800 214 A CB 0.415 19.434 19.000 0.032 0.000 1.052 214 A HN 0.783 nan 8.150 nan 0.000 0.493 215 I N 2.238 122.806 120.570 -0.003 0.000 2.359 215 I HA 0.252 4.431 4.170 0.015 0.000 0.294 215 I C -0.083 176.012 176.117 -0.037 0.000 0.987 215 I CA -0.309 60.969 61.300 -0.036 0.000 1.225 215 I CB 1.464 39.431 38.000 -0.055 0.000 1.366 215 I HN 0.605 nan 8.210 nan 0.000 0.466 216 Q N 6.555 126.331 119.800 -0.040 0.000 2.342 216 Q HA 0.594 4.943 4.340 0.015 0.000 0.267 216 Q C -0.877 175.098 176.000 -0.041 0.000 1.038 216 Q CA -0.721 55.064 55.803 -0.030 0.000 0.832 216 Q CB 3.216 31.948 28.738 -0.009 0.000 1.323 216 Q HN 0.558 nan 8.270 nan 0.000 0.448 217 I N 1.899 122.443 120.570 -0.042 0.000 2.354 217 I HA 0.387 4.566 4.170 0.015 0.000 0.292 217 I C -0.374 175.750 176.117 0.013 0.000 0.989 217 I CA -0.912 60.380 61.300 -0.013 0.000 1.188 217 I CB 1.593 39.574 38.000 -0.033 0.000 1.342 217 I HN 0.138 nan 8.210 nan 0.000 0.457 218 V N 4.884 124.816 119.914 0.029 0.000 2.555 218 V HA 0.484 4.613 4.120 0.015 0.000 0.302 218 V C -0.852 175.261 176.094 0.032 0.000 1.038 218 V CA -0.443 61.868 62.300 0.019 0.000 0.887 218 V CB 2.194 34.026 31.823 0.015 0.000 0.991 218 V HN 0.658 nan 8.190 nan 0.000 0.434 219 D N 2.848 123.258 120.400 0.016 0.000 2.964 219 D HA 0.392 5.041 4.640 0.015 0.000 0.234 219 D C -0.287 176.018 176.300 0.008 0.000 1.223 219 D CA -0.609 53.403 54.000 0.020 0.000 0.889 219 D CB 1.441 42.253 40.800 0.021 0.000 1.609 219 D HN 0.548 nan 8.370 nan 0.000 0.523 220 K N 2.485 122.892 120.400 0.012 0.000 3.148 220 K HA -0.167 4.162 4.320 0.015 0.000 0.267 220 K C 0.833 177.434 176.600 0.001 0.000 0.996 220 K CA 0.684 56.974 56.287 0.006 0.000 0.737 220 K CB -1.761 30.741 32.500 0.002 0.000 1.308 220 K HN 0.919 nan 8.250 nan 0.000 0.470 221 G N -1.126 107.676 108.800 0.003 0.000 2.180 221 G HA2 -0.342 3.627 3.960 0.015 0.000 0.263 221 G HA3 -0.342 3.627 3.960 0.015 0.000 0.263 221 G C 0.183 175.081 174.900 -0.004 0.000 0.989 221 G CA 0.429 45.529 45.100 0.000 0.000 0.692 221 G HN 0.317 nan 8.290 nan 0.000 0.526 222 V N -0.028 119.881 119.914 -0.008 0.000 2.459 222 V HA 0.438 4.567 4.120 0.015 0.000 0.295 222 V C 0.556 176.637 176.094 -0.022 0.000 1.029 222 V CA -0.628 61.661 62.300 -0.017 0.000 0.874 222 V CB 1.916 33.724 31.823 -0.025 0.000 0.985 222 V HN 0.342 nan 8.190 nan 0.000 0.438 223 Q N 3.158 122.945 119.800 -0.022 0.000 2.431 223 Q HA 0.264 4.613 4.340 0.015 0.000 0.234 223 Q C 1.080 177.047 176.000 -0.055 0.000 1.203 223 Q CA -0.105 55.684 55.803 -0.023 0.000 0.902 223 Q CB 0.413 29.147 28.738 -0.007 0.000 1.455 223 Q HN 0.889 nan 8.270 nan 0.000 0.515 224 I N -0.507 120.006 120.570 -0.094 0.000 3.030 224 I HA 0.123 4.302 4.170 0.015 0.000 0.270 224 I C 0.072 175.927 176.117 -0.437 0.000 1.211 224 I CA 0.364 61.517 61.300 -0.245 0.000 1.479 224 I CB 0.234 38.081 38.000 -0.256 0.000 1.105 224 I HN 0.364 nan 8.210 nan 0.000 0.447 225 H N 0.667 119.735 119.070 -0.003 0.000 2.996 225 H HA 0.493 5.059 4.556 0.016 0.000 0.368 225 H C -1.089 174.225 175.328 -0.023 0.000 1.185 225 H CA -0.585 55.472 56.048 0.015 0.000 1.160 225 H CB 2.329 32.023 29.762 -0.114 0.000 1.820 225 H HN -0.045 nan 8.280 nan 0.000 0.547 226 T N 2.756 117.434 114.554 0.207 0.000 2.848 226 T HA 0.326 4.685 4.350 0.015 0.000 0.285 226 T C -0.616 174.190 174.700 0.177 0.000 0.995 226 T CA -0.655 61.521 62.100 0.128 0.000 0.970 226 T CB 1.556 70.495 68.868 0.119 0.000 0.976 226 T HN 0.252 nan 8.240 nan 0.000 0.441 227 L N 3.732 125.024 121.223 0.115 0.000 2.325 227 L HA 0.659 5.009 4.340 0.015 0.000 0.281 227 L C -0.692 176.256 176.870 0.129 0.000 1.004 227 L CA -0.205 54.742 54.840 0.178 0.000 0.823 227 L CB 0.760 42.928 42.059 0.182 0.000 1.236 227 L HN 0.471 nan 8.230 nan 0.000 0.415 228 K N 4.771 125.259 120.400 0.147 0.000 2.295 228 K HA 0.766 5.095 4.320 0.015 0.000 0.239 228 K C -0.993 175.701 176.600 0.155 0.000 0.991 228 K CA -1.059 55.308 56.287 0.133 0.000 0.845 228 K CB 2.254 34.839 32.500 0.140 0.000 1.197 228 K HN 0.637 nan 8.250 nan 0.000 0.441 229 R N 0.903 121.463 120.500 0.101 0.000 2.734 229 R HA 0.297 4.646 4.340 0.015 0.000 0.271 229 R C -2.142 174.040 176.300 -0.197 0.000 1.021 229 R CA -0.736 55.363 56.100 -0.003 0.000 0.893 229 R CB 0.872 31.201 30.300 0.049 0.000 1.244 229 R HN 0.683 nan 8.270 nan 0.000 0.464 230 Y N 2.041 121.929 120.300 -0.686 0.000 2.373 230 Y HA 0.318 4.878 4.550 0.016 0.000 0.336 230 Y C -0.207 175.486 175.900 -0.345 0.000 0.979 230 Y CA -0.600 57.119 58.100 -0.635 0.000 1.080 230 Y CB 1.411 39.209 38.460 -1.103 0.000 1.190 230 Y HN 0.978 nan 8.280 nan 0.000 0.446 231 N N 3.562 121.726 118.700 -0.894 0.000 2.776 231 N HA -0.188 4.562 4.740 0.015 0.000 0.249 231 N C -1.896 173.557 175.510 -0.095 0.000 1.111 231 N CA 1.340 53.969 53.050 -0.700 0.000 0.711 231 N CB -1.283 36.479 38.487 -1.207 0.000 1.065 231 N HN 0.703 nan 8.380 nan 0.000 0.556 232 L N 0.285 121.499 121.223 -0.014 0.000 2.454 232 L HA 0.369 4.718 4.340 0.015 0.000 0.258 232 L C -1.521 175.385 176.870 0.060 0.000 1.025 232 L CA -1.337 53.601 54.840 0.162 0.000 0.901 232 L CB 1.776 43.979 42.059 0.239 0.000 1.210 232 L HN -0.122 nan 8.230 nan 0.000 0.457 233 P HA 0.002 nan 4.420 nan 0.000 0.231 233 P C -0.239 177.010 177.300 -0.086 0.000 1.168 233 P CA 0.614 63.668 63.100 -0.077 0.000 0.779 233 P CB 0.475 32.075 31.700 -0.167 0.000 0.844 234 D N 0.000 120.364 120.400 -0.060 0.000 2.217 234 D HA 0.361 5.010 4.640 0.015 0.000 0.248 234 D C -0.091 176.203 176.300 -0.010 0.000 1.008 234 D CA 0.204 54.170 54.000 -0.056 0.000 0.914 234 D CB 1.444 42.185 40.800 -0.099 0.000 1.182 234 D HN -0.168 nan 8.370 nan 0.000 0.451 235 T N 0.317 114.888 114.554 0.028 0.000 2.949 235 T HA 0.283 4.642 4.350 0.015 0.000 0.300 235 T C -0.165 174.594 174.700 0.098 0.000 0.988 235 T CA -0.602 61.532 62.100 0.057 0.000 0.993 235 T CB 1.373 70.275 68.868 0.057 0.000 0.984 235 T HN 0.006 nan 8.240 nan 0.000 0.442 236 V N 3.810 123.730 119.914 0.010 0.000 2.498 236 V HA 0.428 4.557 4.120 0.015 0.000 0.279 236 V C 0.070 176.249 176.094 0.142 0.000 1.048 236 V CA -0.550 61.775 62.300 0.043 0.000 0.967 236 V CB 1.412 33.179 31.823 -0.092 0.000 0.988 236 V HN 0.693 nan 8.190 nan 0.000 0.473 237 V N 4.972 125.033 119.914 0.245 0.000 2.409 237 V HA 0.509 4.639 4.120 0.015 0.000 0.291 237 V C -0.877 175.423 176.094 0.344 0.000 1.020 237 V CA -0.558 61.914 62.300 0.287 0.000 0.848 237 V CB 1.548 33.598 31.823 0.380 0.000 0.990 237 V HN 0.951 nan 8.190 nan 0.000 0.430 238 W N 6.147 127.478 121.300 0.052 0.000 3.097 238 W HA 0.637 5.304 4.660 0.011 0.000 0.335 238 W C -1.202 175.322 176.519 0.008 0.000 1.114 238 W CA -0.509 56.863 57.345 0.044 0.000 1.231 238 W CB 1.570 31.046 29.460 0.027 0.000 1.388 238 W HN 0.504 nan 8.180 nan 0.000 0.485 239 N N 7.176 125.524 118.700 -0.586 0.000 2.397 239 N HA 0.318 5.067 4.740 0.015 0.000 0.291 239 N C -2.118 172.917 175.510 -0.792 0.000 1.065 239 N CA -1.652 50.951 53.050 -0.746 0.000 0.884 239 N CB 3.361 41.691 38.487 -0.262 0.000 1.551 239 N HN 0.199 nan 8.380 nan 0.000 0.487 240 P HA -0.051 nan 4.420 nan 0.000 0.225 240 P C 0.567 177.737 177.300 -0.217 0.000 1.156 240 P CA 0.563 63.364 63.100 -0.498 0.000 0.787 240 P CB 0.590 32.022 31.700 -0.447 0.000 0.802 241 W N -1.147 119.810 121.300 -0.571 0.000 2.962 241 W HA -0.314 4.353 4.660 0.013 0.000 0.227 241 W C 1.333 177.234 176.519 -1.030 0.000 0.611 241 W CA 0.036 56.885 57.345 -0.827 0.000 0.492 241 W CB -1.607 27.571 29.460 -0.470 0.000 2.512 241 W HN -0.204 nan 8.180 nan 0.000 0.399 242 I N 0.533 120.577 120.570 -0.878 0.000 2.162 242 I HA -0.246 3.933 4.170 0.015 0.000 0.238 242 I C 2.311 178.239 176.117 -0.315 0.000 1.076 242 I CA 1.978 62.871 61.300 -0.677 0.000 1.353 242 I CB -0.671 37.098 38.000 -0.385 0.000 1.063 242 I HN 0.294 nan 8.210 nan 0.000 0.408 243 E N 0.933 121.036 120.200 -0.162 0.000 2.047 243 E HA -0.213 4.147 4.350 0.015 0.000 0.191 243 E C 2.211 178.754 176.600 -0.096 0.000 0.987 243 E CA 1.106 57.453 56.400 -0.089 0.000 0.799 243 E CB -0.018 29.662 29.700 -0.033 0.000 0.752 243 E HN 0.398 nan 8.360 nan 0.000 0.449 244 K N 0.436 120.774 120.400 -0.103 0.000 2.097 244 K HA -0.053 4.276 4.320 0.015 0.000 0.205 244 K C 2.408 178.910 176.600 -0.164 0.000 1.050 244 K CA 0.877 57.123 56.287 -0.069 0.000 0.938 244 K CB -0.064 32.442 32.500 0.009 0.000 0.718 244 K HN -0.066 nan 8.250 nan 0.000 0.442 245 S N 1.299 116.771 115.700 -0.379 0.000 2.359 245 S HA -0.220 4.259 4.470 0.015 0.000 0.224 245 S C 1.952 176.371 174.600 -0.302 0.000 1.035 245 S CA 1.476 59.261 58.200 -0.693 0.000 1.018 245 S CB -0.217 62.469 63.200 -0.856 0.000 0.876 245 S HN 0.265 nan 8.310 nan 0.000 0.448 246 Q N 1.215 120.912 119.800 -0.171 0.000 2.124 246 Q HA -0.025 4.324 4.340 0.015 0.000 0.202 246 Q C 1.914 177.909 176.000 -0.008 0.000 0.977 246 Q CA 1.849 57.621 55.803 -0.052 0.000 0.850 246 Q CB -0.958 27.752 28.738 -0.045 0.000 0.901 246 Q HN 0.499 nan 8.270 nan 0.000 0.429 247 G N -0.963 107.827 108.800 -0.017 0.000 2.744 247 G HA2 0.049 4.018 3.960 0.015 0.000 0.211 247 G HA3 0.049 4.018 3.960 0.015 0.000 0.211 247 G C 0.181 175.114 174.900 0.055 0.000 1.143 247 G CA -0.205 44.907 45.100 0.020 0.000 0.788 247 G HN 0.256 nan 8.290 nan 0.000 0.534 248 M N 1.360 121.006 119.600 0.077 0.000 2.063 248 M HA 0.392 4.881 4.480 0.015 0.000 0.348 248 M C 1.521 177.933 176.300 0.185 0.000 1.180 248 M CA -0.596 54.798 55.300 0.157 0.000 1.059 248 M CB 1.942 34.695 32.600 0.254 0.000 1.544 248 M HN 0.083 nan 8.290 nan 0.000 0.447 249 A N 2.290 125.193 122.820 0.138 0.000 1.972 249 A HA -0.156 4.173 4.320 0.015 0.000 0.219 249 A C 1.420 179.084 177.584 0.134 0.000 1.169 249 A CA 1.891 53.997 52.037 0.116 0.000 0.635 249 A CB -0.415 18.631 19.000 0.077 0.000 0.810 249 A HN 0.882 nan 8.150 nan 0.000 0.446 250 D N -2.190 118.305 120.400 0.158 0.000 2.325 250 D HA 0.082 4.731 4.640 0.015 0.000 0.225 250 D C -0.009 176.405 176.300 0.190 0.000 1.096 250 D CA -0.393 53.684 54.000 0.128 0.000 0.844 250 D CB -0.561 40.291 40.800 0.086 0.000 0.925 250 D HN 0.349 nan 8.370 nan 0.000 0.513 251 F N 1.539 121.574 119.950 0.142 0.000 2.334 251 F HA 0.371 4.904 4.527 0.010 0.000 0.367 251 F C -0.363 175.549 175.800 0.187 0.000 1.115 251 F CA -0.520 57.618 58.000 0.230 0.000 1.116 251 F CB 0.633 39.790 39.000 0.262 0.000 1.230 251 F HN -0.277 nan 8.300 nan 0.000 0.484 252 E N 7.185 127.498 120.200 0.188 0.000 2.356 252 E HA 0.323 4.682 4.350 0.015 0.000 0.275 252 E C -2.729 173.919 176.600 0.079 0.000 0.904 252 E CA -1.934 54.574 56.400 0.181 0.000 0.757 252 E CB 2.257 32.005 29.700 0.080 0.000 1.232 252 E HN 0.259 nan 8.360 nan 0.000 0.442 253 P HA 0.131 nan 4.420 nan 0.000 0.272 253 P C 0.490 177.999 177.300 0.349 0.000 1.240 253 P CA -0.365 62.850 63.100 0.193 0.000 0.791 253 P CB 1.083 32.857 31.700 0.123 0.000 0.978 254 K N 0.324 120.886 120.400 0.269 0.000 2.283 254 K HA -0.041 4.288 4.320 0.015 0.000 0.202 254 K C 1.627 178.383 176.600 0.261 0.000 1.048 254 K CA 1.548 57.998 56.287 0.273 0.000 0.948 254 K CB -1.323 31.265 32.500 0.146 0.000 0.742 254 K HN 0.618 nan 8.250 nan 0.000 0.458 255 T N -2.679 111.966 114.554 0.152 0.000 3.148 255 T HA 0.063 4.422 4.350 0.015 0.000 0.253 255 T C 1.832 176.424 174.700 -0.181 0.000 1.134 255 T CA 0.571 62.640 62.100 -0.053 0.000 1.051 255 T CB -0.011 68.802 68.868 -0.090 0.000 0.959 255 T HN 0.162 nan 8.240 nan 0.000 0.525 256 G N 1.344 110.262 108.800 0.196 0.000 2.509 256 G HA2 -0.142 3.827 3.960 0.015 0.000 0.218 256 G HA3 -0.142 3.827 3.960 0.015 0.000 0.218 256 G C 1.207 176.067 174.900 -0.066 0.000 1.124 256 G CA 0.619 45.868 45.100 0.248 0.000 0.776 256 G HN 0.813 nan 8.290 nan 0.000 0.547 257 Y N 0.071 120.392 120.300 0.035 0.000 2.384 257 Y HA -0.013 4.546 4.550 0.015 0.000 0.289 257 Y C 2.371 178.066 175.900 -0.342 0.000 1.152 257 Y CA 1.218 59.169 58.100 -0.248 0.000 1.258 257 Y CB -0.322 37.895 38.460 -0.406 0.000 0.979 257 Y HN 0.284 nan 8.280 nan 0.000 0.549 258 Q N -0.048 119.148 119.800 -1.006 0.000 2.369 258 Q HA -0.104 4.245 4.340 0.015 0.000 0.206 258 Q C 1.022 176.827 176.000 -0.325 0.000 0.963 258 Q CA 1.080 56.465 55.803 -0.696 0.000 0.894 258 Q CB 0.049 28.370 28.738 -0.694 0.000 0.965 258 Q HN 0.554 nan 8.270 nan 0.000 0.475 259 Q N -0.333 119.296 119.800 -0.284 0.000 2.179 259 Q HA 0.224 4.573 4.340 0.015 0.000 0.213 259 Q C -0.513 175.392 176.000 -0.159 0.000 0.833 259 Q CA 0.045 55.785 55.803 -0.104 0.000 0.990 259 Q CB 0.792 29.599 28.738 0.114 0.000 1.132 259 Q HN 0.303 nan 8.270 nan 0.000 0.493 260 M N -1.766 117.618 119.600 -0.360 0.000 2.550 260 M HA 0.716 5.205 4.480 0.015 0.000 0.292 260 M C -1.371 174.811 176.300 -0.197 0.000 1.221 260 M CA -1.352 53.779 55.300 -0.281 0.000 0.873 260 M CB 2.358 34.570 32.600 -0.647 0.000 1.727 260 M HN -0.101 nan 8.290 nan 0.000 0.459 261 I N 1.583 122.117 120.570 -0.060 0.000 2.571 261 I HA 0.544 4.723 4.170 0.015 0.000 0.289 261 I C -1.600 174.559 176.117 0.070 0.000 1.115 261 I CA -0.518 60.702 61.300 -0.133 0.000 1.045 261 I CB 1.959 39.794 38.000 -0.274 0.000 1.238 261 I HN 1.003 nan 8.210 nan 0.000 0.424 262 C N 7.738 127.049 119.300 0.018 0.000 2.394 262 C HA 0.586 5.055 4.460 0.015 0.000 0.362 262 C C 0.180 175.260 174.990 0.150 0.000 1.268 262 C CA -0.526 58.539 59.018 0.079 0.000 1.828 262 C CB -0.995 26.749 27.740 0.007 0.000 2.442 262 C HN 0.470 nan 8.230 nan 0.000 0.549 263 I N 3.801 124.535 120.570 0.273 0.000 2.448 263 I HA 0.294 4.473 4.170 0.015 0.000 0.281 263 I C -0.436 175.823 176.117 0.237 0.000 1.027 263 I CA -0.058 61.385 61.300 0.239 0.000 1.111 263 I CB 1.020 39.137 38.000 0.195 0.000 1.236 263 I HN 0.671 nan 8.210 nan 0.000 0.452 264 E N 8.169 128.431 120.200 0.103 0.000 2.207 264 E HA 0.310 4.669 4.350 0.015 0.000 0.250 264 E C -2.578 174.065 176.600 0.071 0.000 0.890 264 E CA -1.848 54.580 56.400 0.047 0.000 0.749 264 E CB 1.610 31.221 29.700 -0.148 0.000 1.193 264 E HN 0.275 nan 8.360 nan 0.000 0.423 265 P HA 0.249 nan 4.420 nan 0.000 0.280 265 P C -0.131 177.304 177.300 0.224 0.000 1.244 265 P CA -0.028 63.185 63.100 0.189 0.000 0.784 265 P CB 1.678 33.529 31.700 0.252 0.000 0.913 266 G N 1.048 109.934 108.800 0.143 0.000 2.550 266 G HA2 0.325 4.294 3.960 0.015 0.000 0.293 266 G HA3 0.325 4.294 3.960 0.015 0.000 0.293 266 G C -2.180 172.818 174.900 0.163 0.000 1.402 266 G CA -0.586 44.606 45.100 0.153 0.000 0.784 266 G HN 0.622 nan 8.290 nan 0.000 0.482 267 H N -0.509 118.617 119.070 0.093 0.000 2.786 267 H HA 0.492 5.056 4.556 0.015 0.000 0.284 267 H C 0.603 175.831 175.328 -0.167 0.000 1.104 267 H CA -0.248 55.812 56.048 0.019 0.000 1.339 267 H CB 1.195 30.971 29.762 0.024 0.000 1.427 267 H HN 0.617 nan 8.280 nan 0.000 0.497 268 V N 2.004 121.840 119.914 -0.129 0.000 3.426 268 V HA 0.031 4.160 4.120 0.015 0.000 0.279 268 V C 1.924 177.861 176.094 -0.261 0.000 1.544 268 V CA 0.667 62.817 62.300 -0.249 0.000 1.017 268 V CB -0.001 31.556 31.823 -0.444 0.000 0.821 268 V HN 0.804 nan 8.190 nan 0.000 0.432 269 H N 2.926 121.831 119.070 -0.273 0.000 2.421 269 H HA 0.065 4.630 4.556 0.015 0.000 0.298 269 H C 0.393 175.596 175.328 -0.209 0.000 1.087 269 H CA 1.862 57.774 56.048 -0.226 0.000 1.330 269 H CB -0.029 29.604 29.762 -0.215 0.000 1.388 269 H HN 0.719 nan 8.280 nan 0.000 0.526 270 D N -0.605 119.253 120.400 -0.904 0.000 2.652 270 D HA 0.292 4.941 4.640 0.015 0.000 0.285 270 D C -1.237 174.753 176.300 -0.515 0.000 1.173 270 D CA -0.988 52.661 54.000 -0.585 0.000 0.981 270 D CB 0.112 40.647 40.800 -0.442 0.000 1.440 270 D HN -0.010 nan 8.370 nan 0.000 0.485 271 F N -0.166 119.647 119.950 -0.228 0.000 2.384 271 F HA 0.428 4.963 4.527 0.013 0.000 0.338 271 F C 0.677 176.222 175.800 -0.425 0.000 1.103 271 F CA -0.729 57.091 58.000 -0.299 0.000 1.157 271 F CB 0.933 39.806 39.000 -0.211 0.000 1.167 271 F HN 0.105 nan 8.300 nan 0.000 0.529 272 I N 2.087 122.280 120.570 -0.628 0.000 2.474 272 I HA 0.147 4.327 4.170 0.015 0.000 0.287 272 I C -0.150 175.697 176.117 -0.450 0.000 1.048 272 I CA 0.176 60.997 61.300 -0.799 0.000 1.383 272 I CB 0.703 37.751 38.000 -1.587 0.000 1.412 272 I HN 0.463 nan 8.210 nan 0.000 0.531 273 S N 7.222 122.803 115.700 -0.198 0.000 2.498 273 S HA 0.573 5.052 4.470 0.015 0.000 0.317 273 S C -0.431 174.195 174.600 0.044 0.000 1.090 273 S CA -0.622 57.559 58.200 -0.031 0.000 1.089 273 S CB 1.035 64.232 63.200 -0.006 0.000 0.997 273 S HN 0.353 nan 8.310 nan 0.000 0.470 274 L N 2.995 124.304 121.223 0.144 0.000 2.305 274 L HA 0.609 4.959 4.340 0.015 0.000 0.284 274 L C 0.550 177.495 176.870 0.126 0.000 1.013 274 L CA -0.743 54.202 54.840 0.175 0.000 0.819 274 L CB 1.434 43.662 42.059 0.281 0.000 1.227 274 L HN 0.745 nan 8.230 nan 0.000 0.417 275 A N 5.709 128.587 122.820 0.097 0.000 2.406 275 A HA 0.433 4.762 4.320 0.015 0.000 0.243 275 A C -2.333 175.292 177.584 0.069 0.000 1.082 275 A CA -1.032 51.047 52.037 0.070 0.000 0.786 275 A CB -0.432 18.603 19.000 0.057 0.000 1.029 275 A HN 0.455 nan 8.150 nan 0.000 0.495 276 P HA 0.157 nan 4.420 nan 0.000 0.261 276 P C 1.034 178.359 177.300 0.042 0.000 1.173 276 P CA 2.166 65.288 63.100 0.037 0.000 0.760 276 P CB 0.388 32.100 31.700 0.019 0.000 0.783 277 G N 1.543 110.368 108.800 0.042 0.000 2.184 277 G HA2 -0.245 3.724 3.960 0.015 0.000 0.264 277 G HA3 -0.245 3.724 3.960 0.015 0.000 0.264 277 G C 0.272 175.208 174.900 0.060 0.000 0.975 277 G CA 0.057 45.181 45.100 0.041 0.000 0.642 277 G HN 0.467 nan 8.290 nan 0.000 0.536 278 K N 0.577 121.025 120.400 0.081 0.000 2.126 278 K HA 0.624 4.953 4.320 0.015 0.000 0.257 278 K C 0.528 177.210 176.600 0.137 0.000 1.007 278 K CA -0.012 56.338 56.287 0.105 0.000 0.928 278 K CB 0.996 33.566 32.500 0.116 0.000 1.013 278 K HN 0.411 nan 8.250 nan 0.000 0.473 279 K N 0.388 120.881 120.400 0.155 0.000 2.385 279 K HA 0.452 4.781 4.320 0.015 0.000 0.248 279 K C -1.180 175.592 176.600 0.287 0.000 0.955 279 K CA -0.872 55.528 56.287 0.188 0.000 0.816 279 K CB 2.109 34.680 32.500 0.118 0.000 1.250 279 K HN 0.566 nan 8.250 nan 0.000 0.434 280 W N 3.366 124.729 121.300 0.105 0.000 2.915 280 W HA 0.399 5.068 4.660 0.016 0.000 0.337 280 W C -1.496 175.067 176.519 0.073 0.000 1.102 280 W CA -0.309 57.108 57.345 0.120 0.000 1.224 280 W CB 1.255 30.850 29.460 0.225 0.000 1.416 280 W HN 0.685 nan 8.180 nan 0.000 0.503 281 N N 3.800 122.076 118.700 -0.706 0.000 2.525 281 N HA 0.841 5.590 4.740 0.015 0.000 0.270 281 N C -1.811 173.060 175.510 -1.064 0.000 1.321 281 N CA -0.590 52.006 53.050 -0.756 0.000 0.797 281 N CB 1.876 40.230 38.487 -0.222 0.000 1.529 281 N HN 0.790 nan 8.380 nan 0.000 0.491 282 A N -0.352 122.050 122.820 -0.696 0.000 2.564 282 A HA 0.729 5.058 4.320 0.015 0.000 0.291 282 A C -2.218 175.397 177.584 0.052 0.000 1.102 282 A CA -0.741 51.035 52.037 -0.434 0.000 0.660 282 A CB 1.040 19.698 19.000 -0.571 0.000 1.283 282 A HN 1.009 nan 8.150 nan 0.000 0.430 283 Y N -1.518 118.878 120.300 0.159 0.000 2.638 283 Y HA 0.755 5.314 4.550 0.015 0.000 0.335 283 Y C -0.915 175.053 175.900 0.114 0.000 1.155 283 Y CA -0.791 57.405 58.100 0.161 0.000 1.046 283 Y CB 1.026 39.523 38.460 0.061 0.000 1.303 283 Y HN 0.930 nan 8.280 nan 0.000 0.460 284 Q N 2.315 122.200 119.800 0.142 0.000 2.309 284 Q HA 0.703 5.052 4.340 0.015 0.000 0.264 284 Q C -2.269 173.790 176.000 0.100 0.000 1.008 284 Q CA -1.124 54.706 55.803 0.045 0.000 0.853 284 Q CB 2.255 30.797 28.738 -0.326 0.000 1.314 284 Q HN 0.889 nan 8.270 nan 0.000 0.448 285 L N 4.944 126.263 121.223 0.161 0.000 2.404 285 L HA 0.495 4.844 4.340 0.015 0.000 0.272 285 L C -1.829 175.101 176.870 0.101 0.000 0.980 285 L CA -0.334 54.550 54.840 0.073 0.000 0.836 285 L CB 1.505 43.611 42.059 0.079 0.000 1.238 285 L HN 0.794 nan 8.230 nan 0.000 0.408 289 E N 0.000 120.241 120.200 0.068 0.000 2.725 289 E HA 0.000 4.359 4.350 0.015 0.000 0.291 289 E CA 0.000 56.428 56.400 0.046 0.000 0.976 289 E CB 0.000 29.727 29.700 0.044 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440