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 3cmd_1_A DATA FIRST_RESID -6 DATA SEQUENCE LVPGRHMMIT MDDIIREGNP TLREVAKEVS LPLSEEDISL GKEMLEFLKN DATA SEQUENCE SQDPIKAEEL HLRGGVGLAA PQLDISKRII AVHVPSXXXX XXXXSLSTVM DATA SEQUENCE YNPKILSHSV QDACLGEGEG CLSVDREVPG YVVRHAKITV SYYDMNGEKH DATA SEQUENCE KIRLKNYESI VVQHEIDHIN GVMFYDHIND QNPFALKEGV LVIE 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.873 176.870 0.005 0.000 1.165 -6 L CA 0.000 54.842 54.840 0.004 0.000 0.813 -6 L CB 0.000 42.061 42.059 0.003 0.000 0.961 -5 V N 0.568 120.484 119.914 0.004 0.000 2.383 -5 V HA 0.588 4.708 4.120 0.000 0.000 0.275 -5 V C -0.612 175.486 176.094 0.007 0.000 1.036 -5 V CA -1.039 61.264 62.300 0.005 0.000 0.889 -5 V CB 0.149 31.972 31.823 -0.000 0.000 0.985 -5 V HN 0.266 nan 8.190 nan 0.000 0.459 -4 P HA 0.133 nan 4.420 nan 0.000 0.215 -4 P C 0.839 178.150 177.300 0.017 0.000 1.113 -4 P CA 1.185 64.296 63.100 0.018 0.000 0.888 -4 P CB -0.371 31.345 31.700 0.026 0.000 0.553 -3 G N -1.668 107.149 108.800 0.028 0.000 2.736 -3 G HA2 0.584 4.544 3.960 0.000 0.000 0.229 -3 G HA3 0.584 4.544 3.960 0.000 0.000 0.229 -3 G C -0.608 174.305 174.900 0.021 0.000 1.380 -3 G CA -0.420 44.697 45.100 0.028 0.000 1.040 -3 G HN 0.579 nan 8.290 nan 0.000 0.568 -2 R N -1.021 119.493 120.500 0.024 0.000 2.817 -2 R HA 0.617 4.957 4.340 0.000 0.000 0.268 -2 R C -1.341 174.988 176.300 0.048 0.000 1.027 -2 R CA -0.702 55.381 56.100 -0.029 0.000 0.928 -2 R CB 1.125 31.391 30.300 -0.056 0.000 1.228 -2 R HN 0.988 nan 8.270 nan 0.000 0.469 -1 H N -1.491 117.587 119.070 0.013 0.000 2.932 -1 H HA 0.611 5.167 4.556 0.000 0.000 0.307 -1 H C -0.981 174.356 175.328 0.015 0.000 1.391 -1 H CA -0.996 55.061 56.048 0.016 0.000 1.130 -1 H CB 1.010 30.783 29.762 0.018 0.000 1.836 -1 H HN 0.542 nan 8.280 nan 0.000 0.522 0 M N 0.842 120.584 119.600 0.236 0.000 2.762 0 M HA 0.530 5.010 4.480 0.000 0.000 0.306 0 M C -0.887 175.563 176.300 0.250 0.000 1.223 0 M CA -0.837 54.554 55.300 0.151 0.000 0.896 0 M CB 2.284 34.932 32.600 0.080 0.000 1.684 0 M HN 0.507 nan 8.290 nan 0.000 0.491 1 M N 1.649 121.340 119.600 0.152 0.000 2.259 1 M HA 0.496 4.976 4.480 0.000 0.000 0.304 1 M C -0.965 175.398 176.300 0.106 0.000 1.019 1 M CA -0.553 54.838 55.300 0.152 0.000 0.922 1 M CB 2.233 34.921 32.600 0.146 0.000 1.600 1 M HN 0.542 nan 8.290 nan 0.000 0.433 2 I N 1.868 122.502 120.570 0.108 0.000 2.598 2 I HA 0.049 4.219 4.170 0.000 0.000 0.284 2 I C 0.677 176.864 176.117 0.116 0.000 1.140 2 I CA 0.571 61.891 61.300 0.033 0.000 1.420 2 I CB 0.736 38.657 38.000 -0.133 0.000 1.387 2 I HN 0.614 nan 8.210 nan 0.000 0.553 3 T N 5.928 120.517 114.554 0.059 0.000 2.940 3 T HA 0.264 4.614 4.350 0.000 0.000 0.288 3 T C 1.204 175.951 174.700 0.079 0.000 1.033 3 T CA -0.828 61.335 62.100 0.105 0.000 1.033 3 T CB 1.179 70.092 68.868 0.075 0.000 1.079 3 T HN 0.431 nan 8.240 nan 0.000 0.496 4 M N 1.618 121.298 119.600 0.135 0.000 2.195 4 M HA -0.076 4.404 4.480 0.000 0.000 0.260 4 M C 1.412 177.736 176.300 0.041 0.000 1.066 4 M CA 1.468 56.832 55.300 0.108 0.000 1.089 4 M CB -1.091 31.590 32.600 0.134 0.000 1.377 4 M HN 0.610 nan 8.290 nan 0.000 0.411 5 D N 0.502 120.924 120.400 0.037 0.000 2.218 5 D HA -0.129 4.511 4.640 0.000 0.000 0.204 5 D C 1.455 177.749 176.300 -0.009 0.000 0.976 5 D CA 0.884 54.894 54.000 0.017 0.000 0.853 5 D CB -0.244 40.569 40.800 0.021 0.000 0.939 5 D HN 0.380 nan 8.370 nan 0.000 0.481 6 D N 0.221 120.604 120.400 -0.028 0.000 2.269 6 D HA -0.025 4.615 4.640 0.000 0.000 0.208 6 D C 0.786 177.035 176.300 -0.086 0.000 0.963 6 D CA 0.273 54.239 54.000 -0.058 0.000 0.864 6 D CB 0.491 41.243 40.800 -0.080 0.000 0.936 6 D HN 0.292 nan 8.370 nan 0.000 0.505 7 I N 3.416 123.930 120.570 -0.094 0.000 2.347 7 I HA 0.087 4.257 4.170 0.000 0.000 0.294 7 I C 1.031 177.120 176.117 -0.047 0.000 1.090 7 I CA -0.488 60.752 61.300 -0.100 0.000 1.314 7 I CB 0.312 38.247 38.000 -0.108 0.000 1.423 7 I HN -0.113 nan 8.210 nan 0.000 0.503 8 I N 4.448 124.989 120.570 -0.048 0.000 2.993 8 I HA 0.256 4.426 4.170 0.000 0.000 0.286 8 I C 0.228 176.345 176.117 -0.000 0.000 1.215 8 I CA -0.351 60.936 61.300 -0.022 0.000 1.393 8 I CB 0.324 38.309 38.000 -0.025 0.000 1.371 8 I HN 0.456 nan 8.210 nan 0.000 0.602 9 R N 2.404 122.914 120.500 0.016 0.000 2.828 9 R HA 0.313 4.653 4.340 0.000 0.000 0.264 9 R C -0.627 175.703 176.300 0.051 0.000 1.022 9 R CA -1.115 55.009 56.100 0.040 0.000 1.021 9 R CB 0.760 31.083 30.300 0.038 0.000 1.163 9 R HN 0.829 nan 8.270 nan 0.000 0.494 10 E N 0.155 120.403 120.200 0.081 0.000 2.608 10 E HA 0.014 4.364 4.350 0.000 0.000 0.259 10 E C 0.446 177.078 176.600 0.053 0.000 0.951 10 E CA 1.420 57.878 56.400 0.097 0.000 0.945 10 E CB 0.024 29.794 29.700 0.117 0.000 0.916 10 E HN 0.738 nan 8.360 nan 0.000 0.477 11 G N 4.164 112.995 108.800 0.051 0.000 2.307 11 G HA2 -0.275 3.685 3.960 0.000 0.000 0.210 11 G HA3 -0.275 3.685 3.960 0.000 0.000 0.210 11 G C 0.227 175.139 174.900 0.020 0.000 1.005 11 G CA -0.032 45.084 45.100 0.026 0.000 0.634 11 G HN 0.678 nan 8.290 nan 0.000 0.496 12 N N 2.646 121.359 118.700 0.021 0.000 2.438 12 N HA 0.206 4.946 4.740 0.000 0.000 0.267 12 N C -0.247 175.269 175.510 0.011 0.000 1.222 12 N CA -0.673 52.383 53.050 0.011 0.000 0.930 12 N CB 1.632 40.123 38.487 0.006 0.000 1.083 12 N HN 0.213 nan 8.380 nan 0.000 0.476 13 P HA -0.144 nan 4.420 nan 0.000 0.217 13 P C 1.000 178.301 177.300 0.002 0.000 1.148 13 P CA 1.330 64.433 63.100 0.004 0.000 0.828 13 P CB 0.126 31.826 31.700 0.001 0.000 0.783 14 T N 0.965 115.519 114.554 -0.001 0.000 2.778 14 T HA -0.120 4.230 4.350 0.000 0.000 0.269 14 T C 1.816 176.515 174.700 -0.002 0.000 1.050 14 T CA 1.008 63.106 62.100 -0.004 0.000 1.137 14 T CB -0.756 68.105 68.868 -0.011 0.000 0.860 14 T HN 0.152 nan 8.240 nan 0.000 0.468 15 L N 0.201 121.426 121.223 0.004 0.000 2.549 15 L HA 0.009 4.349 4.340 0.000 0.000 0.229 15 L C 2.364 179.246 176.870 0.021 0.000 1.158 15 L CA 0.708 55.560 54.840 0.020 0.000 0.842 15 L CB -0.213 41.869 42.059 0.038 0.000 0.952 15 L HN 0.050 nan 8.230 nan 0.000 0.452 16 R N -0.365 120.139 120.500 0.006 0.000 2.397 16 R HA 0.206 4.546 4.340 0.000 0.000 0.241 16 R C 0.255 176.551 176.300 -0.006 0.000 0.914 16 R CA 0.066 56.163 56.100 -0.006 0.000 1.071 16 R CB 0.201 30.496 30.300 -0.009 0.000 1.116 16 R HN 0.428 nan 8.270 nan 0.000 0.524 17 E N 0.579 120.779 120.200 -0.000 0.000 2.345 17 E HA 0.201 4.551 4.350 0.000 0.000 0.259 17 E C -0.448 176.155 176.600 0.004 0.000 1.117 17 E CA -0.469 55.931 56.400 0.001 0.000 0.913 17 E CB 1.530 31.231 29.700 0.002 0.000 1.057 17 E HN -0.272 nan 8.360 nan 0.000 0.432 18 V N 2.062 121.979 119.914 0.005 0.000 2.348 18 V HA 0.246 4.366 4.120 0.000 0.000 0.270 18 V C 0.300 176.402 176.094 0.014 0.000 1.037 18 V CA -0.518 61.788 62.300 0.010 0.000 0.872 18 V CB 0.633 32.461 31.823 0.009 0.000 1.002 18 V HN 0.753 nan 8.190 nan 0.000 0.464 19 A N 6.915 129.747 122.820 0.018 0.000 2.520 19 A HA 0.314 4.634 4.320 0.000 0.000 0.235 19 A C 0.540 178.139 177.584 0.025 0.000 1.065 19 A CA -0.165 51.884 52.037 0.020 0.000 0.764 19 A CB 0.130 19.143 19.000 0.022 0.000 1.002 19 A HN 0.698 nan 8.150 nan 0.000 0.502 20 K N 1.459 121.873 120.400 0.025 0.000 2.237 20 K HA 0.211 4.532 4.320 0.000 0.000 0.270 20 K C -0.005 176.618 176.600 0.039 0.000 1.015 20 K CA -0.313 55.991 56.287 0.028 0.000 0.949 20 K CB 0.651 33.165 32.500 0.022 0.000 0.976 20 K HN 0.764 nan 8.250 nan 0.000 0.472 21 E N 1.146 121.370 120.200 0.040 0.000 2.360 21 E HA 0.048 4.398 4.350 0.000 0.000 0.269 21 E C -0.492 176.138 176.600 0.049 0.000 1.022 21 E CA -0.269 56.162 56.400 0.052 0.000 0.887 21 E CB 0.684 30.409 29.700 0.043 0.000 0.990 21 E HN 0.353 nan 8.360 nan 0.000 0.426 22 V N 1.950 121.907 119.914 0.072 0.000 2.686 22 V HA 0.443 4.563 4.120 0.000 0.000 0.295 22 V C 0.252 176.350 176.094 0.006 0.000 1.057 22 V CA -0.714 61.623 62.300 0.062 0.000 1.012 22 V CB 1.707 33.611 31.823 0.135 0.000 1.006 22 V HN 0.560 nan 8.190 nan 0.000 0.477 23 S N 3.864 119.552 115.700 -0.019 0.000 2.586 23 S HA 0.689 5.159 4.470 0.000 0.000 0.274 23 S C -0.534 174.003 174.600 -0.106 0.000 1.281 23 S CA -0.644 57.523 58.200 -0.055 0.000 1.035 23 S CB 0.277 63.453 63.200 -0.039 0.000 0.962 23 S HN 0.722 nan 8.310 nan 0.000 0.512 24 L N 4.751 125.889 121.223 -0.142 0.000 2.342 24 L HA 0.555 4.895 4.340 0.000 0.000 0.271 24 L C -1.658 175.133 176.870 -0.131 0.000 1.008 24 L CA -1.929 52.795 54.840 -0.192 0.000 0.818 24 L CB 1.662 43.526 42.059 -0.324 0.000 1.296 24 L HN 0.612 nan 8.230 nan 0.000 0.427 25 P HA 0.180 nan 4.420 nan 0.000 0.271 25 P C -0.622 176.597 177.300 -0.136 0.000 1.218 25 P CA -0.496 62.525 63.100 -0.132 0.000 0.780 25 P CB 0.812 32.459 31.700 -0.090 0.000 0.901 26 L N 1.517 122.631 121.223 -0.181 0.000 2.559 26 L HA -0.003 4.337 4.340 0.000 0.000 0.282 26 L C 1.473 178.271 176.870 -0.119 0.000 1.232 26 L CA 0.029 54.751 54.840 -0.197 0.000 0.885 26 L CB -0.102 41.753 42.059 -0.340 0.000 1.131 26 L HN 0.603 nan 8.230 nan 0.000 0.498 27 S N 1.145 116.796 115.700 -0.083 0.000 2.593 27 S HA 0.026 4.496 4.470 0.000 0.000 0.269 27 S C 0.821 175.402 174.600 -0.032 0.000 1.334 27 S CA -0.591 57.583 58.200 -0.044 0.000 1.015 27 S CB 1.529 64.716 63.200 -0.021 0.000 0.912 27 S HN 0.668 nan 8.310 nan 0.000 0.541 28 E N 0.629 120.820 120.200 -0.015 0.000 2.333 28 E HA -0.167 4.183 4.350 0.000 0.000 0.198 28 E C 1.665 178.275 176.600 0.017 0.000 1.007 28 E CA 1.634 58.035 56.400 0.000 0.000 0.845 28 E CB -0.187 29.515 29.700 0.004 0.000 0.766 28 E HN 0.843 nan 8.360 nan 0.000 0.507 29 E N -0.234 119.977 120.200 0.018 0.000 2.060 29 E HA -0.146 4.204 4.350 0.000 0.000 0.189 29 E C 1.006 177.639 176.600 0.055 0.000 0.974 29 E CA 1.114 57.533 56.400 0.032 0.000 0.808 29 E CB -0.023 29.692 29.700 0.025 0.000 0.768 29 E HN 0.235 nan 8.360 nan 0.000 0.453 30 D N 0.715 121.150 120.400 0.058 0.000 2.178 30 D HA -0.109 4.531 4.640 0.000 0.000 0.202 30 D C 2.027 178.440 176.300 0.189 0.000 0.974 30 D CA 0.748 54.826 54.000 0.130 0.000 0.841 30 D CB -0.060 40.805 40.800 0.108 0.000 0.953 30 D HN 0.323 nan 8.370 nan 0.000 0.478 31 I N 0.487 121.105 120.570 0.079 0.000 2.286 31 I HA -0.204 3.966 4.170 0.000 0.000 0.245 31 I C 2.298 178.489 176.117 0.122 0.000 1.104 31 I CA 0.632 61.990 61.300 0.096 0.000 1.397 31 I CB -0.048 37.962 38.000 0.017 0.000 1.072 31 I HN -0.118 nan 8.210 nan 0.000 0.417 32 S N 0.930 116.681 115.700 0.084 0.000 2.348 32 S HA -0.175 4.295 4.470 0.000 0.000 0.221 32 S C 1.937 176.582 174.600 0.075 0.000 1.033 32 S CA 1.221 59.465 58.200 0.072 0.000 1.010 32 S CB -0.448 62.789 63.200 0.062 0.000 0.891 32 S HN 0.283 nan 8.310 nan 0.000 0.442 33 L N 2.201 123.473 121.223 0.082 0.000 2.013 33 L HA -0.090 4.250 4.340 0.000 0.000 0.212 33 L C 2.280 179.185 176.870 0.057 0.000 1.073 33 L CA 2.212 57.089 54.840 0.061 0.000 0.753 33 L CB -1.406 40.691 42.059 0.062 0.000 0.890 33 L HN 0.323 nan 8.230 nan 0.000 0.432 34 G N -0.765 108.105 108.800 0.116 0.000 2.491 34 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 34 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 34 G C 1.667 176.601 174.900 0.057 0.000 1.180 34 G CA 1.100 46.251 45.100 0.085 0.000 0.774 34 G HN 0.469 nan 8.290 nan 0.000 0.562 35 K N 0.162 120.604 120.400 0.071 0.000 2.097 35 K HA -0.078 4.242 4.320 0.000 0.000 0.206 35 K C 2.364 178.963 176.600 -0.002 0.000 1.049 35 K CA 1.224 57.526 56.287 0.026 0.000 0.933 35 K CB -0.149 32.359 32.500 0.013 0.000 0.717 35 K HN 0.464 nan 8.250 nan 0.000 0.442 36 E N 0.872 121.080 120.200 0.013 0.000 2.110 36 E HA -0.161 4.189 4.350 0.000 0.000 0.193 36 E C 1.990 178.614 176.600 0.040 0.000 0.988 36 E CA 0.974 57.386 56.400 0.020 0.000 0.804 36 E CB 0.078 29.797 29.700 0.033 0.000 0.745 36 E HN 0.246 nan 8.360 nan 0.000 0.458 37 M N 0.223 119.836 119.600 0.021 0.000 2.132 37 M HA -0.134 4.346 4.480 0.000 0.000 0.263 37 M C 2.367 178.718 176.300 0.085 0.000 1.065 37 M CA 1.104 56.421 55.300 0.029 0.000 1.122 37 M CB -0.074 32.512 32.600 -0.024 0.000 1.365 37 M HN 0.224 nan 8.290 nan 0.000 0.411 38 L N -0.113 121.130 121.223 0.035 0.000 2.072 38 L HA -0.201 4.139 4.340 0.000 0.000 0.205 38 L C 2.479 179.331 176.870 -0.031 0.000 1.079 38 L CA 1.422 56.266 54.840 0.007 0.000 0.752 38 L CB -0.418 41.636 42.059 -0.009 0.000 0.906 38 L HN 0.393 nan 8.230 nan 0.000 0.436 39 E N -0.244 119.943 120.200 -0.022 0.000 2.085 39 E HA -0.313 4.037 4.350 0.000 0.000 0.194 39 E C 2.101 178.694 176.600 -0.012 0.000 0.994 39 E CA 1.644 58.012 56.400 -0.052 0.000 0.801 39 E CB -0.194 29.467 29.700 -0.064 0.000 0.743 39 E HN 0.415 nan 8.360 nan 0.000 0.453 40 F N 1.407 121.314 119.950 -0.071 0.000 2.026 40 F HA -0.236 4.291 4.527 -0.000 0.000 0.296 40 F C 2.056 177.822 175.800 -0.056 0.000 1.133 40 F CA 1.711 59.682 58.000 -0.048 0.000 1.188 40 F CB -0.515 38.467 39.000 -0.030 0.000 0.968 40 F HN -0.018 nan 8.300 nan 0.000 0.476 41 L N 0.290 121.503 121.223 -0.016 0.000 1.997 41 L HA -0.314 4.026 4.340 0.000 0.000 0.216 41 L C 2.532 179.257 176.870 -0.241 0.000 1.074 41 L CA 2.089 56.855 54.840 -0.124 0.000 0.763 41 L CB -0.886 41.212 42.059 0.064 0.000 0.890 41 L HN 0.169 nan 8.230 nan 0.000 0.434 42 K N -0.356 119.856 120.400 -0.313 0.000 2.057 42 K HA -0.156 4.164 4.320 0.000 0.000 0.207 42 K C 1.957 178.413 176.600 -0.240 0.000 1.049 42 K CA 1.471 57.529 56.287 -0.381 0.000 0.931 42 K CB -0.258 31.972 32.500 -0.451 0.000 0.714 42 K HN 0.260 nan 8.250 nan 0.000 0.440 43 N N 0.741 119.297 118.700 -0.240 0.000 2.120 43 N HA -0.142 4.598 4.740 0.000 0.000 0.188 43 N C 1.835 177.193 175.510 -0.254 0.000 1.024 43 N CA 1.764 54.689 53.050 -0.209 0.000 0.852 43 N CB -0.420 37.963 38.487 -0.172 0.000 1.003 43 N HN 0.217 nan 8.380 nan 0.000 0.424 44 S N -0.105 115.342 115.700 -0.422 0.000 2.474 44 S HA -0.061 4.409 4.470 0.000 0.000 0.235 44 S C 1.579 176.060 174.600 -0.199 0.000 0.997 44 S CA 0.761 58.727 58.200 -0.391 0.000 0.949 44 S CB -0.127 62.684 63.200 -0.648 0.000 0.766 44 S HN 0.337 nan 8.310 nan 0.000 0.517 45 Q N 0.447 120.157 119.800 -0.151 0.000 2.384 45 Q HA 0.212 4.552 4.340 0.000 0.000 0.207 45 Q C -0.369 175.603 176.000 -0.046 0.000 0.904 45 Q CA 0.213 55.979 55.803 -0.063 0.000 0.933 45 Q CB 0.195 28.935 28.738 0.004 0.000 1.077 45 Q HN 0.639 nan 8.270 nan 0.000 0.522 46 D N 0.322 120.682 120.400 -0.067 0.000 2.317 46 D HA 0.099 4.739 4.640 0.000 0.000 0.234 46 D C -1.912 174.361 176.300 -0.045 0.000 1.112 46 D CA -2.204 51.767 54.000 -0.047 0.000 0.840 46 D CB 1.502 42.271 40.800 -0.053 0.000 1.078 46 D HN -0.217 nan 8.370 nan 0.000 0.486 47 P HA -0.217 nan 4.420 nan 0.000 0.216 47 P C 1.387 178.671 177.300 -0.026 0.000 1.167 47 P CA 1.257 64.343 63.100 -0.023 0.000 0.914 47 P CB 0.154 31.846 31.700 -0.014 0.000 0.793 48 I N -0.988 119.566 120.570 -0.026 0.000 2.127 48 I HA -0.277 3.893 4.170 0.000 0.000 0.241 48 I C 2.329 178.419 176.117 -0.044 0.000 1.075 48 I CA 1.713 62.996 61.300 -0.029 0.000 1.334 48 I CB -0.574 37.411 38.000 -0.024 0.000 1.040 48 I HN -0.040 nan 8.210 nan 0.000 0.405 49 K N 0.915 121.285 120.400 -0.051 0.000 2.001 49 K HA -0.127 4.193 4.320 0.000 0.000 0.208 49 K C 2.322 178.875 176.600 -0.079 0.000 1.048 49 K CA 1.501 57.749 56.287 -0.065 0.000 0.932 49 K CB -0.345 32.114 32.500 -0.069 0.000 0.715 49 K HN 0.293 nan 8.250 nan 0.000 0.437 50 A N 1.902 124.676 122.820 -0.077 0.000 1.917 50 A HA -0.257 4.063 4.320 0.000 0.000 0.219 50 A C 1.973 179.532 177.584 -0.040 0.000 1.182 50 A CA 1.813 53.806 52.037 -0.073 0.000 0.633 50 A CB -0.476 18.483 19.000 -0.069 0.000 0.819 50 A HN 0.352 nan 8.150 nan 0.000 0.448 51 E N -0.719 119.462 120.200 -0.032 0.000 2.047 51 E HA -0.147 4.203 4.350 0.000 0.000 0.191 51 E C 2.035 178.575 176.600 -0.100 0.000 0.987 51 E CA 1.038 57.436 56.400 -0.004 0.000 0.799 51 E CB -0.140 29.563 29.700 0.006 0.000 0.752 51 E HN 0.518 nan 8.360 nan 0.000 0.449 52 E N 0.456 120.572 120.200 -0.139 0.000 2.150 52 E HA -0.112 4.238 4.350 0.000 0.000 0.193 52 E C 1.843 178.210 176.600 -0.389 0.000 0.985 52 E CA 0.779 57.044 56.400 -0.224 0.000 0.814 52 E CB 0.093 29.721 29.700 -0.121 0.000 0.752 52 E HN 0.306 nan 8.360 nan 0.000 0.466 53 L N 0.497 121.559 121.223 -0.268 0.000 2.628 53 L HA 0.092 4.432 4.340 0.000 0.000 0.229 53 L C -0.380 176.415 176.870 -0.125 0.000 1.137 53 L CA -0.221 54.498 54.840 -0.201 0.000 0.909 53 L CB -0.250 41.765 42.059 -0.073 0.000 1.137 53 L HN 0.096 nan 8.230 nan 0.000 0.470 54 H N 0.369 119.450 119.070 0.017 0.000 2.496 54 H HA -0.135 4.421 4.556 0.000 0.000 0.323 54 H C -0.372 174.979 175.328 0.039 0.000 1.054 54 H CA 0.620 56.682 56.048 0.024 0.000 1.095 54 H CB -1.728 28.052 29.762 0.030 0.000 1.595 54 H HN 0.287 nan 8.280 nan 0.000 0.388 55 L N 0.265 121.548 121.223 0.100 0.000 2.333 55 L HA 0.521 4.861 4.340 0.000 0.000 0.269 55 L C 1.030 177.923 176.870 0.040 0.000 1.010 55 L CA -0.879 54.001 54.840 0.068 0.000 0.818 55 L CB 2.366 44.385 42.059 -0.067 0.000 1.306 55 L HN 0.161 nan 8.230 nan 0.000 0.430 56 R N 0.785 121.328 120.500 0.071 0.000 2.255 56 R HA 0.452 4.792 4.340 0.000 0.000 0.326 56 R C -0.018 176.288 176.300 0.009 0.000 0.986 56 R CA -0.461 55.675 56.100 0.059 0.000 0.847 56 R CB 1.397 31.759 30.300 0.105 0.000 1.111 56 R HN 0.822 nan 8.270 nan 0.000 0.452 57 G N 1.771 110.559 108.800 -0.021 0.000 2.414 57 G HA2 0.362 4.322 3.960 0.000 0.000 0.236 57 G HA3 0.362 4.322 3.960 0.000 0.000 0.236 57 G C -0.344 174.556 174.900 0.001 0.000 1.293 57 G CA 0.075 45.145 45.100 -0.050 0.000 0.869 57 G HN 0.764 nan 8.290 nan 0.000 0.556 58 G N -1.003 107.792 108.800 -0.008 0.000 2.692 58 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 58 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 58 G C 0.277 175.208 174.900 0.051 0.000 1.423 58 G CA 0.205 45.339 45.100 0.056 0.000 0.843 58 G HN 1.399 nan 8.290 nan 0.000 0.486 59 V N -2.383 117.557 119.914 0.043 0.000 3.604 59 V HA 0.673 4.793 4.120 0.000 0.000 0.277 59 V C 0.776 176.876 176.094 0.011 0.000 1.399 59 V CA 0.826 63.148 62.300 0.038 0.000 1.034 59 V CB 0.368 32.202 31.823 0.018 0.000 0.824 59 V HN 1.251 nan 8.190 nan 0.000 0.439 60 G N 0.390 109.192 108.800 0.003 0.000 2.612 60 G HA2 0.713 4.673 3.960 0.000 0.000 0.298 60 G HA3 0.713 4.673 3.960 0.000 0.000 0.298 60 G C -2.150 172.789 174.900 0.067 0.000 1.336 60 G CA -0.701 44.403 45.100 0.007 0.000 0.953 60 G HN 0.313 nan 8.290 nan 0.000 0.482 61 L N 0.430 121.687 121.223 0.057 0.000 2.506 61 L HA 0.879 5.219 4.340 0.000 0.000 0.257 61 L C -0.678 176.184 176.870 -0.013 0.000 0.964 61 L CA -0.667 54.190 54.840 0.028 0.000 0.836 61 L CB 2.032 44.102 42.059 0.018 0.000 1.384 61 L HN 1.102 nan 8.230 nan 0.000 0.410 62 A N 2.591 125.368 122.820 -0.071 0.000 2.365 62 A HA 0.789 5.109 4.320 0.000 0.000 0.318 62 A C 0.790 178.300 177.584 -0.123 0.000 1.091 62 A CA -0.039 51.951 52.037 -0.078 0.000 0.763 62 A CB 1.471 20.451 19.000 -0.034 0.000 1.248 62 A HN 1.383 nan 8.150 nan 0.000 0.442 63 A N 2.814 125.580 122.820 -0.090 0.000 1.927 63 A HA -0.071 4.249 4.320 0.000 0.000 0.220 63 A C -0.390 177.142 177.584 -0.087 0.000 1.185 63 A CA 2.464 54.453 52.037 -0.081 0.000 0.639 63 A CB -1.659 17.312 19.000 -0.048 0.000 0.820 63 A HN 0.592 nan 8.150 nan 0.000 0.451 64 P HA -0.188 nan 4.420 nan 0.000 0.217 64 P C 1.302 178.531 177.300 -0.118 0.000 1.148 64 P CA 1.525 64.578 63.100 -0.079 0.000 0.828 64 P CB -0.150 31.517 31.700 -0.054 0.000 0.783 65 Q N -1.127 118.557 119.800 -0.193 0.000 2.364 65 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 65 Q C 1.423 177.336 176.000 -0.145 0.000 0.977 65 Q CA 0.825 56.508 55.803 -0.200 0.000 0.885 65 Q CB -0.385 28.187 28.738 -0.276 0.000 0.941 65 Q HN 0.353 nan 8.270 nan 0.000 0.464 66 L N -0.184 120.959 121.223 -0.133 0.000 2.628 66 L HA 0.118 4.458 4.340 0.000 0.000 0.229 66 L C -0.124 176.701 176.870 -0.074 0.000 1.137 66 L CA -0.145 54.627 54.840 -0.114 0.000 0.909 66 L CB 0.290 42.277 42.059 -0.119 0.000 1.137 66 L HN 0.126 nan 8.230 nan 0.000 0.470 67 D N 0.680 121.040 120.400 -0.066 0.000 3.017 67 D HA -0.200 4.440 4.640 0.000 0.000 0.220 67 D C -0.200 176.080 176.300 -0.032 0.000 1.141 67 D CA 0.681 54.655 54.000 -0.043 0.000 0.848 67 D CB -0.961 39.819 40.800 -0.033 0.000 1.102 67 D HN 0.274 nan 8.370 nan 0.000 0.427 68 I N 0.823 121.371 120.570 -0.037 0.000 2.371 68 I HA 0.145 4.315 4.170 0.000 0.000 0.282 68 I C 0.583 176.691 176.117 -0.016 0.000 1.031 68 I CA -0.559 60.729 61.300 -0.021 0.000 1.180 68 I CB 1.669 39.657 38.000 -0.020 0.000 1.336 68 I HN -0.041 nan 8.210 nan 0.000 0.467 69 S N 7.089 122.785 115.700 -0.007 0.000 4.175 69 S HA 0.215 4.685 4.470 0.000 0.000 0.193 69 S C -0.073 174.533 174.600 0.010 0.000 1.373 69 S CA -0.135 58.064 58.200 -0.001 0.000 0.908 69 S CB -0.696 62.505 63.200 0.002 0.000 1.547 69 S HN 0.453 nan 8.310 nan 0.000 0.440 70 K N 1.712 122.119 120.400 0.012 0.000 2.375 70 K HA 0.370 4.690 4.320 0.000 0.000 0.249 70 K C -0.491 176.126 176.600 0.028 0.000 0.942 70 K CA -0.871 55.434 56.287 0.030 0.000 0.806 70 K CB 1.571 34.097 32.500 0.043 0.000 1.227 70 K HN 0.242 nan 8.250 nan 0.000 0.430 71 R N 2.713 123.241 120.500 0.047 0.000 3.247 71 R HA 0.242 4.582 4.340 0.000 0.000 0.212 71 R C -0.386 175.933 176.300 0.031 0.000 1.604 71 R CA 0.303 56.431 56.100 0.046 0.000 1.279 71 R CB -0.673 29.668 30.300 0.067 0.000 1.277 71 R HN 0.375 nan 8.270 nan 0.000 0.669 72 I N 3.944 124.495 120.570 -0.032 0.000 2.534 72 I HA 0.429 4.599 4.170 0.000 0.000 0.288 72 I C -0.077 175.946 176.117 -0.156 0.000 1.077 72 I CA -1.044 60.161 61.300 -0.159 0.000 1.051 72 I CB 1.856 39.750 38.000 -0.177 0.000 1.234 72 I HN 0.348 nan 8.210 nan 0.000 0.425 73 I N 2.493 122.943 120.570 -0.201 0.000 3.042 73 I HA 1.027 5.197 4.170 0.000 0.000 0.310 73 I C -0.993 175.019 176.117 -0.176 0.000 1.117 73 I CA -0.742 60.476 61.300 -0.137 0.000 1.003 73 I CB 2.437 40.390 38.000 -0.078 0.000 1.228 73 I HN 0.567 nan 8.210 nan 0.000 0.443 74 A N 2.990 125.746 122.820 -0.106 0.000 2.486 74 A HA 0.833 5.153 4.320 0.000 0.000 0.300 74 A C -0.968 176.591 177.584 -0.041 0.000 1.048 74 A CA -0.497 51.489 52.037 -0.085 0.000 0.696 74 A CB 1.847 20.819 19.000 -0.048 0.000 1.278 74 A HN 1.427 nan 8.150 nan 0.000 0.405 75 V N -0.330 119.560 119.914 -0.040 0.000 2.841 75 V HA 0.832 4.952 4.120 0.000 0.000 0.310 75 V C -0.952 175.169 176.094 0.046 0.000 1.090 75 V CA -0.576 61.711 62.300 -0.023 0.000 0.930 75 V CB 1.608 33.377 31.823 -0.091 0.000 1.014 75 V HN 1.186 nan 8.190 nan 0.000 0.425 76 H N 2.518 121.560 119.070 -0.046 0.000 2.974 76 H HA 0.703 5.259 4.556 0.000 0.000 0.285 76 H C -1.576 173.742 175.328 -0.016 0.000 1.227 76 H CA -0.275 55.755 56.048 -0.030 0.000 1.569 76 H CB 1.543 31.292 29.762 -0.021 0.000 1.648 76 H HN 0.734 nan 8.280 nan 0.000 0.521 77 V N 7.240 126.989 119.914 -0.276 0.000 2.348 77 V HA 0.280 4.400 4.120 0.000 0.000 0.270 77 V C -1.927 174.030 176.094 -0.229 0.000 1.037 77 V CA -1.770 60.441 62.300 -0.149 0.000 0.872 77 V CB 0.900 32.689 31.823 -0.056 0.000 1.002 77 V HN 0.763 nan 8.190 nan 0.000 0.464 78 P HA -0.006 nan 4.420 nan 0.000 0.266 78 P C 0.560 177.811 177.300 -0.083 0.000 1.186 78 P CA 0.358 63.389 63.100 -0.116 0.000 0.767 78 P CB 0.292 31.974 31.700 -0.029 0.000 0.820 89 L N 1.916 123.080 121.223 -0.097 0.000 2.661 89 L HA 0.829 5.169 4.340 0.000 0.000 0.263 89 L C -1.437 175.367 176.870 -0.110 0.000 0.956 89 L CA 0.301 55.089 54.840 -0.087 0.000 0.918 89 L CB 1.875 43.885 42.059 -0.083 0.000 1.280 89 L HN 0.403 nan 8.230 nan 0.000 0.416 90 S N 3.335 119.007 115.700 -0.046 0.000 2.571 90 S HA 0.773 5.243 4.470 0.000 0.000 0.238 90 S C -0.889 173.739 174.600 0.046 0.000 1.153 90 S CA 0.204 58.437 58.200 0.055 0.000 1.141 90 S CB 0.615 63.930 63.200 0.191 0.000 1.133 90 S HN 0.963 nan 8.310 nan 0.000 0.464 91 T N 2.423 116.977 114.554 0.001 0.000 2.739 91 T HA 0.642 4.992 4.350 0.000 0.000 0.303 91 T C -1.680 172.981 174.700 -0.065 0.000 1.389 91 T CA -0.336 61.753 62.100 -0.017 0.000 1.001 91 T CB 1.357 70.197 68.868 -0.047 0.000 1.436 91 T HN 0.378 nan 8.240 nan 0.000 0.500 92 V N 2.975 122.862 119.914 -0.045 0.000 2.513 92 V HA 0.629 4.749 4.120 0.000 0.000 0.299 92 V C -0.226 175.753 176.094 -0.192 0.000 1.035 92 V CA -0.674 61.544 62.300 -0.136 0.000 0.889 92 V CB 1.601 33.370 31.823 -0.089 0.000 0.988 92 V HN 0.822 nan 8.190 nan 0.000 0.440 93 M N 4.665 124.055 119.600 -0.350 0.000 2.243 93 M HA 0.537 5.017 4.480 0.000 0.000 0.324 93 M C -1.691 174.478 176.300 -0.219 0.000 1.031 93 M CA -0.405 54.729 55.300 -0.277 0.000 0.949 93 M CB 1.931 34.233 32.600 -0.496 0.000 1.615 93 M HN 0.532 nan 8.290 nan 0.000 0.430 94 Y N 2.186 122.633 120.300 0.245 0.000 2.341 94 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 94 Y C 0.506 176.566 175.900 0.268 0.000 1.014 94 Y CA -0.689 57.539 58.100 0.214 0.000 1.111 94 Y CB 1.046 39.632 38.460 0.210 0.000 1.194 94 Y HN 0.727 nan 8.280 nan 0.000 0.462 95 N N 1.319 120.193 118.700 0.290 0.000 2.725 95 N HA -0.148 4.592 4.740 0.000 0.000 0.251 95 N C -2.843 172.814 175.510 0.244 0.000 1.031 95 N CA 0.268 53.462 53.050 0.241 0.000 0.720 95 N CB -1.107 37.537 38.487 0.262 0.000 0.930 95 N HN 0.397 nan 8.380 nan 0.000 0.543 96 P HA 0.186 nan 4.420 nan 0.000 0.271 96 P C -0.170 177.210 177.300 0.135 0.000 1.218 96 P CA 0.355 63.563 63.100 0.181 0.000 0.780 96 P CB 1.150 32.894 31.700 0.072 0.000 0.901 97 K N 3.044 123.526 120.400 0.136 0.000 2.550 97 K HA 0.389 4.709 4.320 0.000 0.000 0.252 97 K C -0.783 175.870 176.600 0.089 0.000 0.943 97 K CA -0.727 55.619 56.287 0.099 0.000 0.806 97 K CB 1.582 34.138 32.500 0.093 0.000 1.289 97 K HN 0.358 nan 8.250 nan 0.000 0.435 98 I N 6.393 127.006 120.570 0.072 0.000 2.416 98 I HA 0.041 4.211 4.170 0.000 0.000 0.288 98 I C 1.044 177.197 176.117 0.060 0.000 1.051 98 I CA -0.182 61.158 61.300 0.067 0.000 1.375 98 I CB 0.814 38.853 38.000 0.064 0.000 1.407 98 I HN 0.635 nan 8.210 nan 0.000 0.516 99 L N 5.119 126.371 121.223 0.050 0.000 2.463 99 L HA 0.138 4.478 4.340 0.000 0.000 0.219 99 L C 0.564 177.443 176.870 0.015 0.000 1.088 99 L CA 0.267 55.126 54.840 0.031 0.000 0.849 99 L CB -0.169 41.901 42.059 0.019 0.000 1.012 99 L HN 0.804 nan 8.230 nan 0.000 0.468 100 S N -1.164 114.546 115.700 0.016 0.000 2.611 100 S HA 0.436 4.906 4.470 0.000 0.000 0.270 100 S C -1.309 173.268 174.600 -0.039 0.000 1.131 100 S CA -1.007 57.162 58.200 -0.051 0.000 0.826 100 S CB 1.782 64.928 63.200 -0.090 0.000 1.095 100 S HN 0.274 nan 8.310 nan 0.000 0.461 101 H N -0.731 118.235 119.070 -0.173 0.000 3.016 101 H HA 0.745 5.301 4.556 0.000 0.000 0.362 101 H C -0.384 174.857 175.328 -0.145 0.000 1.233 101 H CA -0.319 55.594 56.048 -0.224 0.000 1.124 101 H CB 0.940 30.332 29.762 -0.617 0.000 1.850 101 H HN 0.989 nan 8.280 nan 0.000 0.549 102 S N 0.059 115.765 115.700 0.010 0.000 2.608 102 S HA 0.175 4.645 4.470 0.000 0.000 0.261 102 S C 1.054 175.711 174.600 0.095 0.000 1.314 102 S CA -0.187 58.022 58.200 0.015 0.000 0.992 102 S CB 1.103 64.336 63.200 0.056 0.000 0.935 102 S HN 0.433 nan 8.310 nan 0.000 0.564 103 V N 0.350 120.299 119.914 0.059 0.000 2.535 103 V HA 0.014 4.134 4.120 0.000 0.000 0.246 103 V C 1.423 177.587 176.094 0.116 0.000 1.045 103 V CA 1.384 63.741 62.300 0.096 0.000 1.058 103 V CB -1.074 30.776 31.823 0.043 0.000 0.689 103 V HN 0.951 nan 8.190 nan 0.000 0.461 104 Q N 1.569 121.417 119.800 0.080 0.000 2.283 104 Q HA -0.036 4.304 4.340 0.000 0.000 0.301 104 Q C -0.572 175.478 176.000 0.083 0.000 1.063 104 Q CA 0.855 56.697 55.803 0.064 0.000 0.952 104 Q CB 0.131 28.895 28.738 0.043 0.000 1.166 104 Q HN 0.428 nan 8.270 nan 0.000 0.381 105 D N 1.474 121.904 120.400 0.049 0.000 2.384 105 D HA 0.825 5.465 4.640 0.000 0.000 0.250 105 D C -1.081 175.215 176.300 -0.008 0.000 1.029 105 D CA -0.062 53.949 54.000 0.019 0.000 0.990 105 D CB 1.657 42.451 40.800 -0.010 0.000 1.175 105 D HN 0.695 nan 8.370 nan 0.000 0.532 106 A N -0.518 122.282 122.820 -0.034 0.000 2.581 106 A HA 0.771 5.091 4.320 0.000 0.000 0.290 106 A C -1.214 176.332 177.584 -0.063 0.000 1.119 106 A CA -0.524 51.487 52.037 -0.043 0.000 0.670 106 A CB 1.009 20.000 19.000 -0.015 0.000 1.280 106 A HN 0.880 nan 8.150 nan 0.000 0.425 107 C N -1.056 118.201 119.300 -0.071 0.000 3.292 107 C HA 0.690 5.150 4.460 0.000 0.000 0.338 107 C C -1.398 173.563 174.990 -0.049 0.000 1.323 107 C CA -0.911 58.069 59.018 -0.062 0.000 1.232 107 C CB -0.080 27.596 27.740 -0.107 0.000 1.517 107 C HN 0.970 nan 8.230 nan 0.000 0.470 108 L N 2.595 123.828 121.223 0.015 0.000 2.278 108 L HA 0.458 4.798 4.340 0.000 0.000 0.287 108 L C 1.671 178.581 176.870 0.068 0.000 1.072 108 L CA 0.580 55.444 54.840 0.041 0.000 0.819 108 L CB 1.281 43.387 42.059 0.078 0.000 1.176 108 L HN 1.146 nan 8.230 nan 0.000 0.435 109 G N 1.965 110.782 108.800 0.027 0.000 2.450 109 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 109 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 109 G C 1.189 176.249 174.900 0.268 0.000 1.130 109 G CA 0.414 45.587 45.100 0.121 0.000 0.760 109 G HN 0.703 nan 8.290 nan 0.000 0.557 110 E N -0.652 119.638 120.200 0.150 0.000 2.478 110 E HA 0.381 4.731 4.350 0.000 0.000 0.194 110 E C 1.031 177.715 176.600 0.140 0.000 1.045 110 E CA 0.405 56.883 56.400 0.129 0.000 0.868 110 E CB 0.189 29.923 29.700 0.056 0.000 0.885 110 E HN 0.477 nan 8.360 nan 0.000 0.505 111 G N 1.219 110.118 108.800 0.164 0.000 2.777 111 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 111 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 111 G C -0.814 174.058 174.900 -0.045 0.000 1.177 111 G CA -0.687 44.477 45.100 0.107 0.000 0.775 111 G HN 0.156 nan 8.290 nan 0.000 0.613 112 E N -0.039 120.039 120.200 -0.203 0.000 2.383 112 E HA 0.481 4.831 4.350 0.000 0.000 0.264 112 E C 1.072 177.361 176.600 -0.519 0.000 1.050 112 E CA 0.431 56.621 56.400 -0.349 0.000 0.896 112 E CB 0.919 30.403 29.700 -0.361 0.000 0.982 112 E HN 0.855 nan 8.360 nan 0.000 0.424 113 G N 0.311 108.928 108.800 -0.305 0.000 2.471 113 G HA2 0.485 4.445 3.960 0.000 0.000 0.332 113 G HA3 0.485 4.445 3.960 0.000 0.000 0.332 113 G C -1.373 173.489 174.900 -0.063 0.000 1.176 113 G CA -0.381 44.624 45.100 -0.158 0.000 0.949 113 G HN 0.603 nan 8.290 nan 0.000 0.488 114 C N 2.712 122.093 119.300 0.135 0.000 2.833 114 C HA 0.294 4.754 4.460 0.000 0.000 0.383 114 C C 1.119 176.256 174.990 0.245 0.000 1.058 114 C CA -0.733 58.464 59.018 0.297 0.000 1.259 114 C CB -0.059 28.023 27.740 0.570 0.000 1.726 114 C HN 0.605 nan 8.230 nan 0.000 0.484 115 L N 3.734 125.072 121.223 0.191 0.000 2.263 115 L HA -0.050 4.290 4.340 0.000 0.000 0.216 115 L C 2.363 179.315 176.870 0.136 0.000 1.111 115 L CA 1.743 56.676 54.840 0.154 0.000 0.773 115 L CB -1.119 41.026 42.059 0.143 0.000 0.906 115 L HN 0.818 nan 8.230 nan 0.000 0.439 116 S N -1.597 114.201 115.700 0.163 0.000 2.496 116 S HA 0.048 4.518 4.470 0.000 0.000 0.224 116 S C 0.696 175.396 174.600 0.167 0.000 0.996 116 S CA -0.010 58.271 58.200 0.134 0.000 0.927 116 S CB 0.456 63.726 63.200 0.117 0.000 0.774 116 S HN 0.198 nan 8.310 nan 0.000 0.524 117 V N 1.431 121.481 119.914 0.226 0.000 2.513 117 V HA 0.412 4.532 4.120 0.000 0.000 0.299 117 V C -0.516 175.678 176.094 0.166 0.000 1.035 117 V CA -0.576 61.855 62.300 0.217 0.000 0.889 117 V CB 1.816 33.842 31.823 0.338 0.000 0.988 117 V HN 0.052 nan 8.190 nan 0.000 0.440 118 D N 3.938 124.403 120.400 0.109 0.000 2.422 118 D HA 0.097 4.737 4.640 0.000 0.000 0.218 118 D C 0.714 177.056 176.300 0.070 0.000 1.047 118 D CA 0.080 54.130 54.000 0.084 0.000 0.885 118 D CB 0.426 41.260 40.800 0.057 0.000 1.035 118 D HN 0.725 nan 8.370 nan 0.000 0.502 119 R N 1.400 121.931 120.500 0.051 0.000 2.679 119 R HA 0.280 4.620 4.340 0.000 0.000 0.269 119 R C 0.373 176.715 176.300 0.069 0.000 1.076 119 R CA -0.220 55.897 56.100 0.028 0.000 1.160 119 R CB 1.007 31.288 30.300 -0.032 0.000 1.054 119 R HN -0.238 nan 8.270 nan 0.000 0.507 120 E N 1.940 122.176 120.200 0.060 0.000 2.200 120 E HA 0.175 4.525 4.350 0.000 0.000 0.283 120 E C -1.212 175.442 176.600 0.090 0.000 1.015 120 E CA -0.684 55.773 56.400 0.095 0.000 0.819 120 E CB 1.716 31.460 29.700 0.074 0.000 1.081 120 E HN 0.426 nan 8.360 nan 0.000 0.397 121 V N 7.186 127.199 119.914 0.166 0.000 2.313 121 V HA 0.269 4.389 4.120 0.000 0.000 0.278 121 V C -2.095 174.079 176.094 0.133 0.000 1.017 121 V CA -1.759 60.619 62.300 0.131 0.000 0.823 121 V CB 1.146 33.070 31.823 0.168 0.000 1.010 121 V HN 0.579 nan 8.190 nan 0.000 0.443 122 P HA 0.536 nan 4.420 nan 0.000 0.269 122 P C 0.415 177.522 177.300 -0.322 0.000 1.209 122 P CA 0.738 63.826 63.100 -0.020 0.000 0.776 122 P CB 0.733 32.450 31.700 0.028 0.000 0.876 123 G N 0.266 108.596 108.800 -0.783 0.000 2.354 123 G HA2 0.038 3.998 3.960 0.000 0.000 0.582 123 G HA3 0.038 3.998 3.960 0.000 0.000 0.582 123 G C -1.951 172.695 174.900 -0.424 0.000 1.316 123 G CA -0.937 43.485 45.100 -1.131 0.000 0.995 123 G HN 0.384 nan 8.290 nan 0.000 0.573 124 Y N -1.275 118.929 120.300 -0.161 0.000 2.485 124 Y HA 0.597 5.147 4.550 0.000 0.000 0.345 124 Y C 0.287 176.215 175.900 0.047 0.000 0.998 124 Y CA -1.274 56.851 58.100 0.041 0.000 1.059 124 Y CB 2.719 41.240 38.460 0.101 0.000 1.234 124 Y HN 0.382 nan 8.280 nan 0.000 0.461 125 V N 4.267 124.327 119.914 0.244 0.000 2.334 125 V HA 0.202 4.322 4.120 0.000 0.000 0.281 125 V C -0.379 175.735 176.094 0.033 0.000 1.016 125 V CA -0.881 61.514 62.300 0.157 0.000 0.832 125 V CB 1.190 33.136 31.823 0.204 0.000 0.999 125 V HN 0.497 nan 8.190 nan 0.000 0.439 126 V N 7.250 127.152 119.914 -0.020 0.000 2.521 126 V HA 0.403 4.523 4.120 0.000 0.000 0.286 126 V C 0.487 176.446 176.094 -0.226 0.000 1.034 126 V CA -0.143 62.101 62.300 -0.094 0.000 1.045 126 V CB 0.517 32.298 31.823 -0.070 0.000 0.974 126 V HN 0.752 nan 8.190 nan 0.000 0.480 127 R N 2.356 122.728 120.500 -0.212 0.000 2.930 127 R HA 0.502 4.842 4.340 0.000 0.000 0.257 127 R C -0.673 175.466 176.300 -0.270 0.000 1.107 127 R CA -0.979 54.938 56.100 -0.305 0.000 0.999 127 R CB 1.111 31.308 30.300 -0.172 0.000 1.209 127 R HN 0.664 nan 8.270 nan 0.000 0.486 128 H N 0.501 119.525 119.070 -0.077 0.000 2.767 128 H HA 0.158 4.714 4.556 0.000 0.000 0.316 128 H C 1.013 176.341 175.328 0.000 0.000 1.059 128 H CA 0.220 56.254 56.048 -0.024 0.000 1.461 128 H CB 1.375 31.131 29.762 -0.011 0.000 1.475 128 H HN 0.745 nan 8.280 nan 0.000 0.531 129 A N 4.714 127.608 122.820 0.122 0.000 1.883 129 A HA -0.139 4.181 4.320 0.000 0.000 0.217 129 A C 0.814 178.446 177.584 0.081 0.000 1.186 129 A CA 1.318 53.399 52.037 0.073 0.000 0.624 129 A CB 0.029 19.062 19.000 0.055 0.000 0.822 129 A HN 0.609 nan 8.150 nan 0.000 0.444 130 K N -0.626 119.836 120.400 0.103 0.000 2.318 130 K HA 0.681 5.001 4.320 0.000 0.000 0.249 130 K C -0.813 175.843 176.600 0.093 0.000 0.942 130 K CA -0.419 55.915 56.287 0.077 0.000 0.808 130 K CB 2.207 34.736 32.500 0.047 0.000 1.189 130 K HN 0.524 nan 8.250 nan 0.000 0.428 131 I N -2.456 118.154 120.570 0.067 0.000 3.191 131 I HA 0.539 4.709 4.170 0.000 0.000 0.313 131 I C -1.082 175.060 176.117 0.043 0.000 1.193 131 I CA -0.763 60.575 61.300 0.063 0.000 0.968 131 I CB 2.672 40.717 38.000 0.075 0.000 1.262 131 I HN 0.295 nan 8.210 nan 0.000 0.456 132 T N 2.661 117.239 114.554 0.041 0.000 2.847 132 T HA 0.573 4.923 4.350 0.000 0.000 0.291 132 T C -0.542 174.195 174.700 0.062 0.000 0.998 132 T CA -0.393 61.732 62.100 0.042 0.000 0.967 132 T CB 1.623 70.503 68.868 0.021 0.000 0.954 132 T HN 0.425 nan 8.240 nan 0.000 0.441 133 V N 2.642 122.612 119.914 0.093 0.000 2.547 133 V HA 0.761 4.881 4.120 0.000 0.000 0.299 133 V C 0.206 176.413 176.094 0.189 0.000 1.040 133 V CA -0.714 61.670 62.300 0.140 0.000 0.913 133 V CB 1.956 33.870 31.823 0.152 0.000 0.992 133 V HN 0.839 nan 8.190 nan 0.000 0.449 134 S N 3.283 119.091 115.700 0.180 0.000 2.500 134 S HA 0.902 5.372 4.470 0.000 0.000 0.301 134 S C -1.141 173.577 174.600 0.196 0.000 1.092 134 S CA -0.403 57.848 58.200 0.086 0.000 1.030 134 S CB 1.101 64.307 63.200 0.010 0.000 1.031 134 S HN 0.893 nan 8.310 nan 0.000 0.483 135 Y N 1.171 121.452 120.300 -0.031 0.000 2.925 135 Y HA 0.641 5.191 4.550 0.000 0.000 0.349 135 Y C -2.438 173.409 175.900 -0.088 0.000 1.342 135 Y CA -1.497 56.623 58.100 0.033 0.000 1.093 135 Y CB 0.466 38.990 38.460 0.106 0.000 1.571 135 Y HN 0.501 nan 8.280 nan 0.000 0.438 136 Y N 1.580 122.108 120.300 0.380 0.000 2.409 136 Y HA 0.447 4.997 4.550 -0.000 0.000 0.343 136 Y C -0.326 175.921 175.900 0.579 0.000 0.973 136 Y CA -0.761 57.512 58.100 0.288 0.000 1.064 136 Y CB 1.582 40.148 38.460 0.177 0.000 1.207 136 Y HN 0.737 nan 8.280 nan 0.000 0.452 137 D N 0.200 120.949 120.400 0.581 0.000 2.511 137 D HA 0.157 4.797 4.640 0.000 0.000 0.276 137 D C 0.810 177.330 176.300 0.366 0.000 1.220 137 D CA -0.450 53.885 54.000 0.558 0.000 1.077 137 D CB 0.618 41.686 40.800 0.447 0.000 1.126 137 D HN 0.549 nan 8.370 nan 0.000 0.583 138 M N -0.526 119.257 119.600 0.306 0.000 2.460 138 M HA -0.047 4.433 4.480 0.000 0.000 0.263 138 M C 1.088 177.412 176.300 0.041 0.000 1.071 138 M CA 0.648 56.019 55.300 0.118 0.000 1.096 138 M CB -0.333 32.367 32.600 0.167 0.000 1.408 138 M HN 0.317 nan 8.290 nan 0.000 0.463 139 N N 0.078 118.836 118.700 0.098 0.000 2.409 139 N HA -0.019 4.721 4.740 0.000 0.000 0.179 139 N C 1.462 177.000 175.510 0.046 0.000 1.032 139 N CA 1.418 54.508 53.050 0.067 0.000 0.898 139 N CB 0.286 38.826 38.487 0.089 0.000 0.971 139 N HN 0.538 nan 8.380 nan 0.000 0.441 140 G N 0.442 109.290 108.800 0.080 0.000 2.179 140 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 140 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 140 G C -0.116 174.926 174.900 0.237 0.000 0.990 140 G CA -0.264 44.903 45.100 0.111 0.000 0.646 140 G HN 0.351 nan 8.290 nan 0.000 0.517 141 E N 0.776 121.057 120.200 0.134 0.000 2.360 141 E HA 0.356 4.706 4.350 0.000 0.000 0.269 141 E C 0.313 176.769 176.600 -0.240 0.000 1.022 141 E CA -0.022 56.350 56.400 -0.048 0.000 0.887 141 E CB 0.761 30.394 29.700 -0.111 0.000 0.990 141 E HN 0.323 nan 8.360 nan 0.000 0.426 142 K N 3.213 123.301 120.400 -0.519 0.000 2.156 142 K HA 0.197 4.517 4.320 0.000 0.000 0.271 142 K C -0.879 175.192 176.600 -0.881 0.000 0.995 142 K CA -0.460 55.291 56.287 -0.894 0.000 0.890 142 K CB 0.675 32.663 32.500 -0.854 0.000 1.073 142 K HN 0.507 nan 8.250 nan 0.000 0.454 143 H N 2.460 121.087 119.070 -0.739 0.000 2.797 143 H HA 0.331 4.887 4.556 0.000 0.000 0.372 143 H C -1.045 174.000 175.328 -0.472 0.000 1.168 143 H CA -0.879 54.802 56.048 -0.612 0.000 1.163 143 H CB 2.176 31.456 29.762 -0.802 0.000 1.778 143 H HN 0.447 nan 8.280 nan 0.000 0.551 144 K N 2.863 123.206 120.400 -0.094 0.000 2.613 144 K HA 0.396 4.716 4.320 0.000 0.000 0.248 144 K C -1.243 175.380 176.600 0.038 0.000 0.959 144 K CA -0.409 55.860 56.287 -0.030 0.000 0.855 144 K CB 1.026 33.496 32.500 -0.049 0.000 1.143 144 K HN 0.613 nan 8.250 nan 0.000 0.437 145 I N -0.038 120.585 120.570 0.088 0.000 2.647 145 I HA 0.598 4.768 4.170 0.000 0.000 0.295 145 I C -0.861 175.296 176.117 0.065 0.000 1.078 145 I CA -1.107 60.243 61.300 0.084 0.000 1.048 145 I CB 1.998 40.069 38.000 0.119 0.000 1.239 145 I HN 0.324 nan 8.210 nan 0.000 0.421 146 R N 5.086 125.611 120.500 0.042 0.000 2.297 146 R HA 0.700 5.040 4.340 0.000 0.000 0.308 146 R C -1.208 175.109 176.300 0.029 0.000 1.029 146 R CA -0.618 55.501 56.100 0.031 0.000 0.929 146 R CB 1.373 31.685 30.300 0.020 0.000 1.046 146 R HN 0.721 nan 8.270 nan 0.000 0.461 147 L N 3.321 124.561 121.223 0.028 0.000 2.354 147 L HA 0.591 4.931 4.340 0.000 0.000 0.264 147 L C -0.077 176.808 176.870 0.024 0.000 1.008 147 L CA -0.856 53.996 54.840 0.020 0.000 0.819 147 L CB 2.228 44.292 42.059 0.009 0.000 1.339 147 L HN 0.540 nan 8.230 nan 0.000 0.420 148 K N 0.421 120.834 120.400 0.023 0.000 2.480 148 K HA 0.604 4.924 4.320 0.000 0.000 0.258 148 K C -0.363 176.260 176.600 0.039 0.000 0.990 148 K CA -0.790 55.516 56.287 0.031 0.000 0.857 148 K CB 2.137 34.654 32.500 0.028 0.000 1.384 148 K HN 0.710 nan 8.250 nan 0.000 0.446 149 N N -0.655 118.072 118.700 0.045 0.000 1.156 149 N HA -0.429 4.311 4.740 0.000 0.000 0.125 149 N C 0.582 176.153 175.510 0.102 0.000 0.726 149 N CA 1.740 54.829 53.050 0.064 0.000 0.887 149 N CB -1.169 37.355 38.487 0.063 0.000 1.163 149 N HN 0.692 nan 8.380 nan 0.000 0.564 150 Y N 2.348 122.632 120.300 -0.026 0.000 2.081 150 Y HA -0.207 4.343 4.550 -0.000 0.000 0.280 150 Y C 2.415 178.295 175.900 -0.033 0.000 1.163 150 Y CA 2.425 60.504 58.100 -0.034 0.000 1.135 150 Y CB -0.492 37.944 38.460 -0.040 0.000 0.970 150 Y HN 0.362 nan 8.280 nan 0.000 0.498 151 E N -1.203 118.967 120.200 -0.050 0.000 2.118 151 E HA -0.242 4.108 4.350 0.000 0.000 0.195 151 E C 2.431 178.955 176.600 -0.128 0.000 0.992 151 E CA 1.388 57.696 56.400 -0.154 0.000 0.804 151 E CB -0.388 29.277 29.700 -0.059 0.000 0.741 151 E HN 0.386 nan 8.360 nan 0.000 0.458 152 S N 0.560 116.229 115.700 -0.053 0.000 2.383 152 S HA -0.111 4.359 4.470 0.000 0.000 0.227 152 S C 1.988 176.562 174.600 -0.044 0.000 1.026 152 S CA 0.666 58.852 58.200 -0.023 0.000 0.981 152 S CB -0.114 63.099 63.200 0.021 0.000 0.818 152 S HN 0.178 nan 8.310 nan 0.000 0.472 153 I N 0.918 121.447 120.570 -0.068 0.000 2.202 153 I HA -0.118 4.052 4.170 0.000 0.000 0.242 153 I C 2.304 178.352 176.117 -0.115 0.000 1.091 153 I CA 0.929 62.186 61.300 -0.071 0.000 1.368 153 I CB -0.457 37.523 38.000 -0.033 0.000 1.058 153 I HN 0.194 nan 8.210 nan 0.000 0.410 154 V N 0.562 120.311 119.914 -0.275 0.000 2.255 154 V HA -0.270 3.850 4.120 0.000 0.000 0.247 154 V C 2.455 178.483 176.094 -0.110 0.000 1.051 154 V CA 1.725 63.855 62.300 -0.284 0.000 1.018 154 V CB -0.510 31.040 31.823 -0.454 0.000 0.641 154 V HN 0.232 nan 8.190 nan 0.000 0.445 155 V N -0.533 119.319 119.914 -0.103 0.000 2.343 155 V HA -0.332 3.788 4.120 0.000 0.000 0.247 155 V C 2.479 178.571 176.094 -0.004 0.000 1.051 155 V CA 2.164 64.433 62.300 -0.053 0.000 1.036 155 V CB -0.716 31.071 31.823 -0.060 0.000 0.654 155 V HN 0.602 nan 8.190 nan 0.000 0.451 156 Q N -0.869 118.931 119.800 0.000 0.000 2.124 156 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 156 Q C 2.165 178.176 176.000 0.019 0.000 0.977 156 Q CA 2.121 57.928 55.803 0.008 0.000 0.850 156 Q CB -0.318 28.412 28.738 -0.014 0.000 0.901 156 Q HN 0.847 nan 8.270 nan 0.000 0.429 157 H N 0.362 119.388 119.070 -0.073 0.000 2.389 157 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 157 H C 1.769 177.042 175.328 -0.091 0.000 1.081 157 H CA 1.281 57.281 56.048 -0.081 0.000 1.345 157 H CB 0.447 30.161 29.762 -0.080 0.000 1.393 157 H HN 0.102 nan 8.280 nan 0.000 0.520 158 E N 0.580 120.894 120.200 0.190 0.000 2.072 158 E HA -0.101 4.249 4.350 0.000 0.000 0.190 158 E C 2.467 179.128 176.600 0.101 0.000 0.982 158 E CA 0.854 57.374 56.400 0.199 0.000 0.803 158 E CB -0.110 29.664 29.700 0.124 0.000 0.755 158 E HN 0.622 nan 8.360 nan 0.000 0.453 159 I N 1.542 122.137 120.570 0.042 0.000 2.361 159 I HA -0.247 3.923 4.170 0.000 0.000 0.251 159 I C 1.777 177.900 176.117 0.010 0.000 1.133 159 I CA 0.958 62.276 61.300 0.030 0.000 1.413 159 I CB -0.233 37.782 38.000 0.025 0.000 1.073 159 I HN -0.046 nan 8.210 nan 0.000 0.424 160 D N 0.165 120.537 120.400 -0.045 0.000 2.123 160 D HA -0.206 4.434 4.640 0.000 0.000 0.196 160 D C 2.125 178.367 176.300 -0.097 0.000 0.992 160 D CA 1.272 55.212 54.000 -0.099 0.000 0.833 160 D CB -0.287 40.400 40.800 -0.187 0.000 0.954 160 D HN 0.344 nan 8.370 nan 0.000 0.455 161 H N 0.375 119.410 119.070 -0.059 0.000 2.352 161 H HA -0.074 4.482 4.556 0.000 0.000 0.299 161 H C 2.134 177.442 175.328 -0.032 0.000 1.097 161 H CA 1.006 57.025 56.048 -0.048 0.000 1.311 161 H CB -0.352 29.402 29.762 -0.013 0.000 1.377 161 H HN 0.360 nan 8.280 nan 0.000 0.504 162 I N -1.892 118.743 120.570 0.110 0.000 3.444 162 I HA -0.002 4.168 4.170 0.000 0.000 0.287 162 I C 0.425 176.564 176.117 0.037 0.000 1.302 162 I CA 0.830 62.165 61.300 0.059 0.000 1.368 162 I CB -0.015 38.012 38.000 0.046 0.000 1.048 162 I HN -0.065 nan 8.210 nan 0.000 0.487 163 N N 1.567 120.282 118.700 0.024 0.000 2.200 163 N HA 0.179 4.919 4.740 0.000 0.000 0.224 163 N C 1.154 176.657 175.510 -0.012 0.000 1.179 163 N CA 0.763 53.816 53.050 0.006 0.000 0.877 163 N CB 1.217 39.704 38.487 0.001 0.000 1.072 163 N HN 0.546 nan 8.380 nan 0.000 0.519 164 G N 0.507 109.305 108.800 -0.004 0.000 2.160 164 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 164 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 164 G C -0.231 174.625 174.900 -0.074 0.000 1.008 164 G CA 0.281 45.369 45.100 -0.019 0.000 0.724 164 G HN 0.174 nan 8.290 nan 0.000 0.514 165 V N 1.853 121.698 119.914 -0.114 0.000 2.417 165 V HA 0.692 4.812 4.120 0.000 0.000 0.291 165 V C 0.478 176.355 176.094 -0.362 0.000 1.024 165 V CA -0.883 61.280 62.300 -0.229 0.000 0.861 165 V CB 1.665 33.368 31.823 -0.200 0.000 0.985 165 V HN 0.304 nan 8.190 nan 0.000 0.436 166 M N 4.040 123.335 119.600 -0.508 0.000 2.478 166 M HA 0.352 4.832 4.480 0.000 0.000 0.327 166 M C 0.955 176.775 176.300 -0.800 0.000 1.187 166 M CA -0.728 54.135 55.300 -0.727 0.000 1.022 166 M CB 1.161 33.107 32.600 -1.090 0.000 1.629 166 M HN 0.765 nan 8.290 nan 0.000 0.461 167 F N 2.147 121.706 119.950 -0.653 0.000 2.161 167 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 167 F C 1.696 177.359 175.800 -0.228 0.000 1.089 167 F CA 1.458 59.261 58.000 -0.328 0.000 1.282 167 F CB -1.375 37.552 39.000 -0.122 0.000 1.010 167 F HN 0.622 nan 8.300 nan 0.000 0.485 168 Y N -0.110 119.517 120.300 -1.122 0.000 2.639 168 Y HA 0.081 4.631 4.550 0.000 0.000 0.297 168 Y C 1.198 176.870 175.900 -0.379 0.000 1.151 168 Y CA 0.186 57.839 58.100 -0.745 0.000 1.335 168 Y CB -1.742 36.230 38.460 -0.814 0.000 0.994 168 Y HN 0.091 nan 8.280 nan 0.000 0.548 169 D N -0.301 119.802 120.400 -0.496 0.000 2.312 169 D HA -0.118 4.522 4.640 0.000 0.000 0.211 169 D C 1.386 177.486 176.300 -0.333 0.000 0.964 169 D CA 1.043 54.812 54.000 -0.384 0.000 0.877 169 D CB -0.285 40.198 40.800 -0.529 0.000 0.924 169 D HN 0.602 nan 8.370 nan 0.000 0.515 170 H N -0.351 118.665 119.070 -0.090 0.000 2.553 170 H HA 0.227 4.783 4.556 0.000 0.000 0.265 170 H C 0.644 175.965 175.328 -0.012 0.000 0.964 170 H CA 0.042 56.065 56.048 -0.043 0.000 1.156 170 H CB 1.005 30.752 29.762 -0.025 0.000 1.411 170 H HN 0.147 nan 8.280 nan 0.000 0.558 171 I N 2.426 123.039 120.570 0.072 0.000 2.304 171 I HA -0.003 4.167 4.170 0.000 0.000 0.291 171 I C 0.737 176.845 176.117 -0.015 0.000 1.018 171 I CA -0.586 60.731 61.300 0.029 0.000 1.260 171 I CB 0.845 38.853 38.000 0.014 0.000 1.390 171 I HN -0.035 nan 8.210 nan 0.000 0.475 172 N N 6.448 125.137 118.700 -0.020 0.000 2.416 172 N HA -0.113 4.627 4.740 0.000 0.000 0.271 172 N C 0.892 176.372 175.510 -0.050 0.000 1.245 172 N CA 0.545 53.581 53.050 -0.024 0.000 0.940 172 N CB 0.547 39.028 38.487 -0.011 0.000 1.175 172 N HN 0.601 nan 8.380 nan 0.000 0.483 173 D N 2.964 123.337 120.400 -0.046 0.000 2.203 173 D HA -0.207 4.433 4.640 0.000 0.000 0.199 173 D C 0.517 176.787 176.300 -0.049 0.000 0.997 173 D CA 1.514 55.480 54.000 -0.056 0.000 0.863 173 D CB 0.514 41.284 40.800 -0.049 0.000 0.928 173 D HN 0.702 nan 8.370 nan 0.000 0.458 174 Q N -1.052 118.729 119.800 -0.032 0.000 2.352 174 Q HA 0.062 4.402 4.340 0.000 0.000 0.212 174 Q C 0.284 176.279 176.000 -0.008 0.000 0.888 174 Q CA -0.002 55.790 55.803 -0.018 0.000 0.934 174 Q CB 0.750 29.483 28.738 -0.009 0.000 1.093 174 Q HN -0.024 nan 8.270 nan 0.000 0.523 175 N N 0.073 118.763 118.700 -0.017 0.000 2.687 175 N HA 0.165 4.905 4.740 0.000 0.000 0.275 175 N C -2.439 173.044 175.510 -0.045 0.000 1.789 175 N CA -1.645 51.407 53.050 0.003 0.000 0.806 175 N CB 0.989 39.489 38.487 0.023 0.000 1.256 175 N HN -0.135 nan 8.380 nan 0.000 0.500 176 P HA -0.035 nan 4.420 nan 0.000 0.216 176 P C 0.256 177.193 177.300 -0.605 0.000 1.150 176 P CA 1.300 64.144 63.100 -0.425 0.000 0.843 176 P CB 0.037 31.344 31.700 -0.656 0.000 0.787 177 F N -1.548 118.344 119.950 -0.096 0.000 2.684 177 F HA 0.406 4.933 4.527 -0.000 0.000 0.298 177 F C 1.069 176.939 175.800 0.116 0.000 1.120 177 F CA -0.894 57.018 58.000 -0.146 0.000 1.332 177 F CB -0.664 38.142 39.000 -0.323 0.000 0.986 177 F HN -0.216 nan 8.300 nan 0.000 0.524 178 A N 1.687 124.626 122.820 0.198 0.000 2.488 178 A HA 0.585 4.905 4.320 0.000 0.000 0.249 178 A C -0.345 177.359 177.584 0.199 0.000 1.083 178 A CA 0.232 52.373 52.037 0.174 0.000 0.768 178 A CB 0.176 19.235 19.000 0.099 0.000 1.017 178 A HN 0.415 nan 8.150 nan 0.000 0.496 179 L N 2.490 123.813 121.223 0.168 0.000 2.472 179 L HA 0.377 4.717 4.340 0.000 0.000 0.260 179 L C -0.106 176.808 176.870 0.073 0.000 0.963 179 L CA -1.150 53.762 54.840 0.120 0.000 0.829 179 L CB 2.142 44.272 42.059 0.118 0.000 1.348 179 L HN 0.650 nan 8.230 nan 0.000 0.408 180 K N 1.109 121.537 120.400 0.047 0.000 2.273 180 K HA 0.294 4.614 4.320 0.000 0.000 0.240 180 K C -0.182 176.435 176.600 0.028 0.000 1.056 180 K CA -0.439 55.869 56.287 0.035 0.000 0.910 180 K CB 0.505 33.021 32.500 0.027 0.000 1.196 180 K HN 0.511 nan 8.250 nan 0.000 0.509 181 E N -0.407 119.807 120.200 0.023 0.000 2.392 181 E HA 0.153 4.503 4.350 0.000 0.000 0.259 181 E C 0.367 176.974 176.600 0.011 0.000 1.108 181 E CA 0.114 56.524 56.400 0.018 0.000 0.916 181 E CB 0.189 29.899 29.700 0.017 0.000 0.989 181 E HN 0.701 nan 8.360 nan 0.000 0.432 182 G N 1.090 109.894 108.800 0.006 0.000 2.390 182 G HA2 -0.268 3.692 3.960 0.000 0.000 0.299 182 G HA3 -0.268 3.692 3.960 0.000 0.000 0.299 182 G C 0.050 174.947 174.900 -0.005 0.000 1.002 182 G CA 0.155 45.255 45.100 0.000 0.000 0.979 182 G HN 0.258 nan 8.290 nan 0.000 0.513 183 V N 0.540 120.445 119.914 -0.015 0.000 2.432 183 V HA 0.381 4.501 4.120 0.000 0.000 0.275 183 V C 0.975 177.041 176.094 -0.048 0.000 1.043 183 V CA -0.718 61.564 62.300 -0.030 0.000 0.925 183 V CB 1.668 33.466 31.823 -0.042 0.000 0.985 183 V HN 0.360 nan 8.190 nan 0.000 0.466 184 L N 6.016 127.215 121.223 -0.040 0.000 2.456 184 L HA 0.254 4.594 4.340 0.000 0.000 0.277 184 L C 0.033 176.860 176.870 -0.072 0.000 1.124 184 L CA 0.519 55.333 54.840 -0.043 0.000 0.880 184 L CB 1.237 43.283 42.059 -0.021 0.000 1.192 184 L HN 0.587 nan 8.230 nan 0.000 0.463 185 V N 7.306 127.163 119.914 -0.094 0.000 2.348 185 V HA 0.433 4.553 4.120 0.000 0.000 0.270 185 V C 0.166 176.211 176.094 -0.081 0.000 1.037 185 V CA -0.410 61.809 62.300 -0.136 0.000 0.872 185 V CB 0.842 32.540 31.823 -0.208 0.000 1.002 185 V HN 0.528 nan 8.190 nan 0.000 0.464 186 I N 7.993 128.526 120.570 -0.062 0.000 2.365 186 I HA 0.625 4.795 4.170 0.000 0.000 0.291 186 I C 0.240 176.323 176.117 -0.055 0.000 1.004 186 I CA -0.026 61.246 61.300 -0.046 0.000 1.311 186 I CB 0.988 38.977 38.000 -0.017 0.000 1.401 186 I HN 0.882 nan 8.210 nan 0.000 0.491 187 E N 0.000 120.160 120.200 -0.067 0.000 2.725 187 E HA 0.000 4.350 4.350 0.000 0.000 0.291 187 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 187 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440