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 1eun_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLEVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFKFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP TGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.105 176.300 -0.325 0.000 1.140 1 M CA 0.000 55.040 55.300 -0.434 0.000 0.988 1 M CB 0.000 31.982 32.600 -1.030 0.000 1.302 2 K N 2.335 122.579 120.400 -0.261 0.000 2.081 2 K HA -0.270 4.050 4.320 0.000 0.000 0.222 2 K C 0.420 176.965 176.600 -0.092 0.000 1.055 2 K CA 3.097 59.295 56.287 -0.147 0.000 0.954 2 K CB -0.201 32.216 32.500 -0.139 0.000 0.732 2 K HN 0.823 nan 8.250 nan 0.000 0.458 3 N N -1.169 117.451 118.700 -0.133 0.000 2.336 3 N HA 0.012 4.753 4.740 0.000 0.000 0.189 3 N C -0.834 174.841 175.510 0.276 0.000 1.113 3 N CA -0.209 52.866 53.050 0.042 0.000 0.858 3 N CB 0.227 38.755 38.487 0.068 0.000 0.970 3 N HN 0.211 nan 8.380 nan 0.000 0.471 4 W N 1.735 123.037 121.300 0.002 0.000 2.283 4 W HA 0.375 5.035 4.660 0.000 0.000 0.317 4 W C 0.762 177.281 176.519 0.000 0.000 1.042 4 W CA -1.386 55.960 57.345 0.001 0.000 1.348 4 W CB 0.636 30.095 29.460 -0.003 0.000 1.216 4 W HN -0.143 nan 8.180 nan 0.000 0.404 5 K N 1.254 121.773 120.400 0.200 0.000 2.097 5 K HA -0.051 4.270 4.320 0.000 0.000 0.206 5 K C 0.540 177.203 176.600 0.105 0.000 1.049 5 K CA 0.982 57.338 56.287 0.115 0.000 0.933 5 K CB -0.338 32.206 32.500 0.073 0.000 0.717 5 K HN 0.214 nan 8.250 nan 0.000 0.442 6 T N 2.075 116.692 114.554 0.104 0.000 2.749 6 T HA 0.177 4.527 4.350 0.000 0.000 0.287 6 T C 0.034 174.799 174.700 0.109 0.000 0.970 6 T CA -0.557 61.586 62.100 0.071 0.000 0.980 6 T CB 1.505 70.389 68.868 0.028 0.000 0.924 6 T HN 0.183 nan 8.240 nan 0.000 0.456 7 S N 2.388 118.151 115.700 0.105 0.000 2.585 7 S HA 0.445 4.916 4.470 0.000 0.000 0.273 7 S C 1.709 176.353 174.600 0.072 0.000 1.339 7 S CA -0.364 57.924 58.200 0.147 0.000 1.028 7 S CB 0.905 64.162 63.200 0.094 0.000 0.906 7 S HN 0.764 nan 8.310 nan 0.000 0.528 8 A N 1.242 124.130 122.820 0.113 0.000 1.933 8 A HA -0.106 4.215 4.320 0.000 0.000 0.218 8 A C 2.129 179.683 177.584 -0.050 0.000 1.175 8 A CA 1.639 53.668 52.037 -0.015 0.000 0.628 8 A CB -1.140 17.878 19.000 0.029 0.000 0.814 8 A HN 1.031 nan 8.150 nan 0.000 0.444 9 E N -0.317 119.876 120.200 -0.012 0.000 2.058 9 E HA -0.196 4.154 4.350 0.000 0.000 0.194 9 E C 2.183 178.758 176.600 -0.041 0.000 0.997 9 E CA 1.372 57.756 56.400 -0.027 0.000 0.801 9 E CB -0.211 29.485 29.700 -0.006 0.000 0.746 9 E HN 0.507 nan 8.360 nan 0.000 0.450 10 S N 0.012 115.693 115.700 -0.031 0.000 2.374 10 S HA -0.159 4.311 4.470 0.000 0.000 0.227 10 S C 1.906 176.457 174.600 -0.082 0.000 1.037 10 S CA 1.186 59.363 58.200 -0.039 0.000 1.024 10 S CB -0.197 62.991 63.200 -0.019 0.000 0.861 10 S HN 0.301 nan 8.310 nan 0.000 0.456 11 I N 1.498 121.988 120.570 -0.133 0.000 2.163 11 I HA -0.155 4.015 4.170 0.000 0.000 0.243 11 I C 2.113 178.087 176.117 -0.238 0.000 1.085 11 I CA 1.445 62.593 61.300 -0.252 0.000 1.347 11 I CB -1.407 36.344 38.000 -0.416 0.000 1.044 11 I HN 0.341 nan 8.210 nan 0.000 0.408 12 L N 0.262 121.381 121.223 -0.174 0.000 2.313 12 L HA -0.112 4.228 4.340 0.000 0.000 0.214 12 L C 2.314 179.144 176.870 -0.067 0.000 1.119 12 L CA 1.480 56.248 54.840 -0.119 0.000 0.809 12 L CB -0.816 41.196 42.059 -0.078 0.000 0.933 12 L HN 0.373 nan 8.230 nan 0.000 0.449 13 T N -5.996 108.524 114.554 -0.057 0.000 3.081 13 T HA -0.016 4.334 4.350 0.000 0.000 0.250 13 T C 1.660 176.341 174.700 -0.032 0.000 1.100 13 T CA 0.561 62.643 62.100 -0.030 0.000 1.038 13 T CB -0.140 68.716 68.868 -0.020 0.000 0.962 13 T HN 0.080 nan 8.240 nan 0.000 0.516 14 T N 1.461 115.983 114.554 -0.053 0.000 2.684 14 T HA 0.255 4.605 4.350 0.000 0.000 0.267 14 T C 1.053 175.736 174.700 -0.029 0.000 1.036 14 T CA 1.394 63.466 62.100 -0.045 0.000 1.148 14 T CB -0.534 68.293 68.868 -0.068 0.000 0.863 14 T HN 0.759 nan 8.240 nan 0.000 0.436 15 G N -0.040 108.742 108.800 -0.030 0.000 2.684 15 G HA2 0.495 4.455 3.960 0.000 0.000 0.290 15 G HA3 0.495 4.455 3.960 0.000 0.000 0.290 15 G C -2.386 172.519 174.900 0.008 0.000 1.425 15 G CA -0.915 44.180 45.100 -0.008 0.000 0.822 15 G HN -0.176 nan 8.290 nan 0.000 0.482 16 P HA 0.065 nan 4.420 nan 0.000 0.225 16 P C 0.209 177.570 177.300 0.102 0.000 1.156 16 P CA 0.578 63.718 63.100 0.067 0.000 0.787 16 P CB 0.572 32.316 31.700 0.075 0.000 0.802 17 V N 0.598 120.554 119.914 0.070 0.000 2.588 17 V HA 0.277 4.397 4.120 0.000 0.000 0.304 17 V C -0.190 175.874 176.094 -0.049 0.000 1.042 17 V CA -0.847 61.474 62.300 0.034 0.000 0.877 17 V CB 2.793 34.621 31.823 0.008 0.000 0.996 17 V HN -0.316 nan 8.190 nan 0.000 0.425 18 V N 6.864 126.738 119.914 -0.067 0.000 2.350 18 V HA 0.407 4.527 4.120 0.000 0.000 0.285 18 V C -2.235 173.796 176.094 -0.106 0.000 1.014 18 V CA -1.772 60.480 62.300 -0.079 0.000 0.831 18 V CB 2.143 33.922 31.823 -0.073 0.000 1.000 18 V HN 0.743 nan 8.190 nan 0.000 0.433 19 P HA 0.151 nan 4.420 nan 0.000 0.276 19 P C -0.473 176.779 177.300 -0.080 0.000 1.235 19 P CA 0.006 63.011 63.100 -0.158 0.000 0.772 19 P CB 1.432 33.036 31.700 -0.162 0.000 0.871 20 V N 6.293 126.158 119.914 -0.082 0.000 2.339 20 V HA 0.183 4.303 4.120 0.000 0.000 0.261 20 V C 0.817 176.883 176.094 -0.046 0.000 1.058 20 V CA -0.240 62.032 62.300 -0.046 0.000 0.897 20 V CB -0.237 31.564 31.823 -0.038 0.000 1.052 20 V HN 0.406 nan 8.190 nan 0.000 0.480 21 I N 5.081 125.628 120.570 -0.038 0.000 2.353 21 I HA 0.405 4.575 4.170 0.000 0.000 0.293 21 I C -0.315 175.785 176.117 -0.027 0.000 0.992 21 I CA -0.549 60.731 61.300 -0.032 0.000 1.268 21 I CB 1.794 39.778 38.000 -0.026 0.000 1.387 21 I HN 0.224 nan 8.210 nan 0.000 0.478 22 V N 7.326 127.229 119.914 -0.017 0.000 2.349 22 V HA 0.270 4.390 4.120 0.000 0.000 0.284 22 V C -0.303 175.792 176.094 0.002 0.000 1.014 22 V CA -0.662 61.631 62.300 -0.011 0.000 0.826 22 V CB 1.835 33.654 31.823 -0.008 0.000 1.009 22 V HN 0.493 nan 8.190 nan 0.000 0.431 23 V N 6.164 126.083 119.914 0.009 0.000 2.417 23 V HA 0.474 4.594 4.120 0.000 0.000 0.291 23 V C 0.694 176.810 176.094 0.037 0.000 1.024 23 V CA -0.131 62.191 62.300 0.036 0.000 0.861 23 V CB 1.707 33.557 31.823 0.045 0.000 0.985 23 V HN 0.876 nan 8.190 nan 0.000 0.436 24 K N 4.024 124.459 120.400 0.059 0.000 2.276 24 K HA 0.277 4.597 4.320 0.000 0.000 0.198 24 K C 0.079 176.709 176.600 0.049 0.000 1.052 24 K CA 0.457 56.772 56.287 0.046 0.000 0.984 24 K CB 0.356 32.883 32.500 0.046 0.000 0.836 24 K HN 0.497 nan 8.250 nan 0.000 0.490 25 K N 1.843 122.299 120.400 0.094 0.000 2.389 25 K HA 0.123 4.444 4.320 0.000 0.000 0.261 25 K C 0.301 176.885 176.600 -0.026 0.000 1.014 25 K CA -0.258 56.037 56.287 0.013 0.000 0.920 25 K CB 1.688 34.165 32.500 -0.039 0.000 1.149 25 K HN -0.115 nan 8.250 nan 0.000 0.444 26 L N 3.807 125.007 121.223 -0.038 0.000 2.054 26 L HA -0.308 4.032 4.340 0.000 0.000 0.220 26 L C 2.068 178.906 176.870 -0.053 0.000 1.081 26 L CA 2.059 56.878 54.840 -0.035 0.000 0.780 26 L CB -0.270 41.764 42.059 -0.041 0.000 0.893 26 L HN 0.688 nan 8.230 nan 0.000 0.438 27 E N -1.676 118.448 120.200 -0.126 0.000 2.331 27 E HA -0.267 4.084 4.350 0.000 0.000 0.199 27 E C 1.728 178.271 176.600 -0.095 0.000 1.008 27 E CA 1.593 57.906 56.400 -0.146 0.000 0.843 27 E CB -0.914 28.660 29.700 -0.210 0.000 0.761 27 E HN 0.683 nan 8.360 nan 0.000 0.507 28 H N 0.474 119.578 119.070 0.055 0.000 2.525 28 H HA 0.325 4.881 4.556 0.000 0.000 0.275 28 H C 2.103 177.471 175.328 0.068 0.000 0.984 28 H CA 0.686 56.806 56.048 0.120 0.000 1.264 28 H CB -0.062 29.786 29.762 0.144 0.000 1.432 28 H HN 0.293 nan 8.280 nan 0.000 0.549 29 A N 0.939 123.835 122.820 0.127 0.000 1.869 29 A HA -0.195 4.125 4.320 0.000 0.000 0.218 29 A C 2.720 180.307 177.584 0.004 0.000 1.203 29 A CA 2.363 54.432 52.037 0.054 0.000 0.638 29 A CB -1.009 17.999 19.000 0.013 0.000 0.831 29 A HN 0.205 nan 8.150 nan 0.000 0.450 30 V N 1.162 121.058 119.914 -0.030 0.000 2.261 30 V HA -0.147 3.973 4.120 0.000 0.000 0.246 30 V C -0.029 175.979 176.094 -0.144 0.000 1.047 30 V CA 2.337 64.594 62.300 -0.072 0.000 1.015 30 V CB -1.607 30.174 31.823 -0.070 0.000 0.642 30 V HN 0.505 nan 8.190 nan 0.000 0.446 31 P HA -0.220 nan 4.420 nan 0.000 0.218 31 P C 1.888 178.854 177.300 -0.557 0.000 1.149 31 P CA 1.736 64.489 63.100 -0.579 0.000 0.817 31 P CB -0.107 30.983 31.700 -1.017 0.000 0.785 32 M N -0.001 119.479 119.600 -0.201 0.000 2.099 32 M HA -0.112 4.368 4.480 0.000 0.000 0.262 32 M C 2.152 178.454 176.300 0.003 0.000 1.067 32 M CA 2.213 57.558 55.300 0.075 0.000 1.124 32 M CB -0.614 32.080 32.600 0.156 0.000 1.353 32 M HN -0.101 nan 8.290 nan 0.000 0.410 33 A N 0.874 123.677 122.820 -0.029 0.000 1.908 33 A HA -0.215 4.106 4.320 0.000 0.000 0.218 33 A C 2.069 179.629 177.584 -0.039 0.000 1.181 33 A CA 2.105 54.125 52.037 -0.028 0.000 0.627 33 A CB -0.674 18.307 19.000 -0.032 0.000 0.818 33 A HN 0.625 nan 8.150 nan 0.000 0.445 34 K N -0.443 119.913 120.400 -0.073 0.000 2.097 34 K HA -0.036 4.284 4.320 0.000 0.000 0.206 34 K C 2.312 178.885 176.600 -0.046 0.000 1.049 34 K CA 1.059 57.305 56.287 -0.069 0.000 0.933 34 K CB -0.313 32.124 32.500 -0.105 0.000 0.717 34 K HN 0.450 nan 8.250 nan 0.000 0.442 35 A N 1.446 124.241 122.820 -0.042 0.000 1.898 35 A HA -0.113 4.207 4.320 0.000 0.000 0.216 35 A C 2.125 179.723 177.584 0.023 0.000 1.181 35 A CA 1.180 53.230 52.037 0.022 0.000 0.620 35 A CB -0.562 18.512 19.000 0.125 0.000 0.819 35 A HN 0.138 nan 8.150 nan 0.000 0.442 36 L N -0.750 120.480 121.223 0.012 0.000 2.056 36 L HA -0.137 4.203 4.340 0.000 0.000 0.207 36 L C 2.534 179.401 176.870 -0.006 0.000 1.078 36 L CA 0.921 55.759 54.840 -0.003 0.000 0.749 36 L CB -0.543 41.507 42.059 -0.015 0.000 0.901 36 L HN 0.232 nan 8.230 nan 0.000 0.433 37 V N 0.244 120.154 119.914 -0.008 0.000 2.332 37 V HA -0.329 3.791 4.120 0.000 0.000 0.248 37 V C 2.747 178.839 176.094 -0.002 0.000 1.055 37 V CA 1.900 64.196 62.300 -0.007 0.000 1.038 37 V CB -0.813 31.003 31.823 -0.011 0.000 0.651 37 V HN 0.503 nan 8.190 nan 0.000 0.450 38 A N 0.170 122.990 122.820 -0.001 0.000 2.019 38 A HA -0.082 4.238 4.320 0.000 0.000 0.219 38 A C 2.209 179.801 177.584 0.012 0.000 1.164 38 A CA 1.757 53.798 52.037 0.005 0.000 0.644 38 A CB -0.837 18.168 19.000 0.008 0.000 0.805 38 A HN 0.582 nan 8.150 nan 0.000 0.449 39 G N -2.255 106.552 108.800 0.012 0.000 2.985 39 G HA2 0.372 4.332 3.960 0.000 0.000 0.209 39 G HA3 0.372 4.332 3.960 0.000 0.000 0.209 39 G C 1.081 175.990 174.900 0.016 0.000 1.165 39 G CA 0.506 45.617 45.100 0.017 0.000 0.776 39 G HN 1.625 nan 8.290 nan 0.000 0.541 40 G N -1.473 107.333 108.800 0.010 0.000 2.157 40 G HA2 -0.203 3.757 3.960 0.000 0.000 0.239 40 G HA3 -0.203 3.757 3.960 0.000 0.000 0.239 40 G C 0.000 174.903 174.900 0.004 0.000 0.982 40 G CA 0.075 45.181 45.100 0.010 0.000 0.650 40 G HN 0.744 nan 8.290 nan 0.000 0.527 41 V N 1.284 121.195 119.914 -0.005 0.000 2.357 41 V HA 0.603 4.723 4.120 0.000 0.000 0.284 41 V C 1.051 177.136 176.094 -0.014 0.000 1.018 41 V CA 0.028 62.317 62.300 -0.017 0.000 0.841 41 V CB 1.360 33.159 31.823 -0.040 0.000 0.991 41 V HN 0.552 nan 8.190 nan 0.000 0.437 42 R N 3.056 123.549 120.500 -0.011 0.000 2.509 42 R HA 0.319 4.659 4.340 0.000 0.000 0.297 42 R C -0.509 175.801 176.300 0.016 0.000 0.951 42 R CA -0.235 55.865 56.100 -0.000 0.000 1.103 42 R CB 0.599 30.899 30.300 0.001 0.000 1.283 42 R HN 0.417 nan 8.270 nan 0.000 0.534 43 V N 3.545 123.459 119.914 0.000 0.000 2.339 43 V HA 0.277 4.397 4.120 0.000 0.000 0.261 43 V C -0.217 175.928 176.094 0.086 0.000 1.058 43 V CA -0.296 62.016 62.300 0.019 0.000 0.897 43 V CB 0.981 32.730 31.823 -0.124 0.000 1.052 43 V HN 0.213 nan 8.190 nan 0.000 0.480 44 L N 4.835 126.166 121.223 0.181 0.000 2.276 44 L HA 0.535 4.875 4.340 0.000 0.000 0.286 44 L C 0.399 177.379 176.870 0.184 0.000 1.024 44 L CA -0.197 54.720 54.840 0.128 0.000 0.826 44 L CB 1.322 43.409 42.059 0.046 0.000 1.211 44 L HN 0.570 nan 8.230 nan 0.000 0.422 45 E N 3.670 123.971 120.200 0.167 0.000 2.001 45 E HA 0.248 4.598 4.350 0.000 0.000 0.279 45 E C -1.045 175.542 176.600 -0.023 0.000 1.045 45 E CA -0.582 55.883 56.400 0.108 0.000 0.833 45 E CB 1.225 31.020 29.700 0.159 0.000 1.077 45 E HN 0.367 nan 8.360 nan 0.000 0.397 46 V N 5.448 125.305 119.914 -0.094 0.000 2.372 46 V HA 0.062 4.182 4.120 0.000 0.000 0.261 46 V C 0.705 176.744 176.094 -0.093 0.000 1.055 46 V CA -0.431 61.819 62.300 -0.084 0.000 0.930 46 V CB 0.546 32.310 31.823 -0.098 0.000 1.031 46 V HN 0.744 nan 8.190 nan 0.000 0.479 47 T N 3.584 118.097 114.554 -0.069 0.000 2.919 47 T HA 0.382 4.732 4.350 0.000 0.000 0.302 47 T C 0.122 174.782 174.700 -0.067 0.000 1.031 47 T CA -0.547 61.509 62.100 -0.073 0.000 1.127 47 T CB 0.560 69.389 68.868 -0.065 0.000 0.952 47 T HN 0.386 nan 8.240 nan 0.000 0.540 48 L N 3.300 124.481 121.223 -0.071 0.000 2.480 48 L HA 0.303 4.643 4.340 0.000 0.000 0.243 48 L C 1.511 178.353 176.870 -0.047 0.000 1.315 48 L CA -0.185 54.618 54.840 -0.060 0.000 1.231 48 L CB -0.543 41.478 42.059 -0.064 0.000 1.444 48 L HN 0.724 nan 8.230 nan 0.000 0.409 49 R N -0.335 120.141 120.500 -0.039 0.000 2.535 49 R HA 0.163 4.503 4.340 0.000 0.000 0.323 49 R C 0.061 176.349 176.300 -0.020 0.000 0.979 49 R CA 0.023 56.106 56.100 -0.028 0.000 1.120 49 R CB 0.984 31.268 30.300 -0.027 0.000 1.306 49 R HN 0.422 nan 8.270 nan 0.000 0.540 50 T N -3.353 111.188 114.554 -0.021 0.000 2.900 50 T HA 0.246 4.596 4.350 0.000 0.000 0.303 50 T C 0.652 175.341 174.700 -0.018 0.000 1.142 50 T CA -0.930 61.161 62.100 -0.015 0.000 1.007 50 T CB 2.417 71.280 68.868 -0.008 0.000 1.156 50 T HN -0.229 nan 8.240 nan 0.000 0.490 51 E N 0.358 120.549 120.200 -0.015 0.000 2.118 51 E HA -0.141 4.209 4.350 0.000 0.000 0.195 51 E C 2.079 178.666 176.600 -0.021 0.000 0.992 51 E CA 1.798 58.187 56.400 -0.018 0.000 0.804 51 E CB -0.374 29.317 29.700 -0.014 0.000 0.741 51 E HN 0.865 nan 8.360 nan 0.000 0.458 52 C N -0.640 118.649 119.300 -0.019 0.000 2.626 52 C HA 0.549 5.009 4.460 0.000 0.000 0.266 52 C C 2.506 177.479 174.990 -0.027 0.000 1.317 52 C CA -0.229 58.775 59.018 -0.022 0.000 1.716 52 C CB -0.636 27.093 27.740 -0.018 0.000 1.819 52 C HN 0.265 nan 8.230 nan 0.000 0.578 53 A N 2.036 124.838 122.820 -0.031 0.000 1.884 53 A HA -0.117 4.203 4.320 0.000 0.000 0.219 53 A C 2.389 179.941 177.584 -0.053 0.000 1.197 53 A CA 2.766 54.778 52.037 -0.042 0.000 0.637 53 A CB -1.077 17.895 19.000 -0.047 0.000 0.827 53 A HN 0.541 nan 8.150 nan 0.000 0.450 54 V N 0.594 120.476 119.914 -0.053 0.000 2.295 54 V HA -0.254 3.866 4.120 0.000 0.000 0.246 54 V C 2.170 178.232 176.094 -0.054 0.000 1.049 54 V CA 2.325 64.590 62.300 -0.059 0.000 1.024 54 V CB -0.900 30.892 31.823 -0.052 0.000 0.648 54 V HN 0.521 nan 8.190 nan 0.000 0.447 55 D N 0.285 120.659 120.400 -0.044 0.000 2.178 55 D HA -0.114 4.526 4.640 0.000 0.000 0.201 55 D C 2.198 178.473 176.300 -0.041 0.000 0.980 55 D CA 1.530 55.506 54.000 -0.040 0.000 0.842 55 D CB -0.243 40.536 40.800 -0.034 0.000 0.948 55 D HN 0.461 nan 8.370 nan 0.000 0.472 56 A N 0.851 123.647 122.820 -0.041 0.000 1.877 56 A HA -0.135 4.185 4.320 0.000 0.000 0.216 56 A C 2.373 179.927 177.584 -0.050 0.000 1.186 56 A CA 0.840 52.855 52.037 -0.037 0.000 0.620 56 A CB -0.689 18.293 19.000 -0.030 0.000 0.822 56 A HN 0.181 nan 8.150 nan 0.000 0.443 57 I N -1.185 119.345 120.570 -0.067 0.000 2.208 57 I HA -0.264 3.906 4.170 0.000 0.000 0.245 57 I C 2.785 178.859 176.117 -0.073 0.000 1.097 57 I CA 1.600 62.848 61.300 -0.086 0.000 1.363 57 I CB -0.350 37.581 38.000 -0.116 0.000 1.051 57 I HN 0.346 nan 8.210 nan 0.000 0.413 58 R N 0.861 121.324 120.500 -0.062 0.000 2.073 58 R HA -0.168 4.172 4.340 0.000 0.000 0.234 58 R C 2.440 178.712 176.300 -0.045 0.000 1.134 58 R CA 1.625 57.693 56.100 -0.053 0.000 0.952 58 R CB -0.270 30.003 30.300 -0.046 0.000 0.850 58 R HN 0.364 nan 8.270 nan 0.000 0.433 59 A N 1.056 123.850 122.820 -0.042 0.000 1.883 59 A HA -0.167 4.153 4.320 0.000 0.000 0.217 59 A C 2.144 179.705 177.584 -0.039 0.000 1.186 59 A CA 1.433 53.447 52.037 -0.039 0.000 0.624 59 A CB -0.540 18.438 19.000 -0.036 0.000 0.822 59 A HN 0.316 nan 8.150 nan 0.000 0.444 60 I N -0.297 120.247 120.570 -0.042 0.000 2.179 60 I HA -0.287 3.883 4.170 0.000 0.000 0.242 60 I C 3.016 179.109 176.117 -0.039 0.000 1.088 60 I CA 1.065 62.340 61.300 -0.041 0.000 1.357 60 I CB -0.456 37.519 38.000 -0.042 0.000 1.051 60 I HN 0.366 nan 8.210 nan 0.000 0.409 61 A N 0.851 123.645 122.820 -0.044 0.000 1.917 61 A HA -0.297 4.023 4.320 0.000 0.000 0.219 61 A C 2.417 179.982 177.584 -0.033 0.000 1.182 61 A CA 2.255 54.267 52.037 -0.040 0.000 0.633 61 A CB -0.592 18.378 19.000 -0.049 0.000 0.819 61 A HN 0.414 nan 8.150 nan 0.000 0.448 62 K N -0.348 120.032 120.400 -0.034 0.000 1.991 62 K HA -0.132 4.188 4.320 0.000 0.000 0.207 62 K C 1.752 178.335 176.600 -0.028 0.000 1.045 62 K CA 1.620 57.890 56.287 -0.029 0.000 0.937 62 K CB -0.204 32.278 32.500 -0.030 0.000 0.720 62 K HN 0.587 nan 8.250 nan 0.000 0.438 63 E N -0.093 120.088 120.200 -0.032 0.000 2.371 63 E HA -0.005 4.346 4.350 0.000 0.000 0.194 63 E C -0.070 176.510 176.600 -0.033 0.000 1.012 63 E CA 0.269 56.650 56.400 -0.033 0.000 0.860 63 E CB 0.842 30.520 29.700 -0.038 0.000 0.811 63 E HN 0.043 nan 8.360 nan 0.000 0.502 64 V N 1.716 121.611 119.914 -0.032 0.000 2.468 64 V HA 0.112 4.233 4.120 0.000 0.000 0.256 64 V C -2.180 173.901 176.094 -0.022 0.000 0.998 64 V CA -0.834 61.448 62.300 -0.029 0.000 1.114 64 V CB 0.911 32.714 31.823 -0.034 0.000 1.378 64 V HN -0.017 nan 8.190 nan 0.000 0.573 65 P HA -0.193 nan 4.420 nan 0.000 0.218 65 P C 1.644 178.938 177.300 -0.009 0.000 1.146 65 P CA 1.222 64.314 63.100 -0.014 0.000 0.813 65 P CB 0.275 31.967 31.700 -0.014 0.000 0.778 66 E N -0.377 119.817 120.200 -0.009 0.000 2.418 66 E HA -0.018 4.332 4.350 0.000 0.000 0.197 66 E C 0.641 177.241 176.600 -0.000 0.000 1.026 66 E CA 0.338 56.736 56.400 -0.005 0.000 0.862 66 E CB -0.503 29.193 29.700 -0.007 0.000 0.799 66 E HN 0.085 nan 8.360 nan 0.000 0.518 67 A N 1.359 124.179 122.820 -0.000 0.000 2.293 67 A HA 0.560 4.880 4.320 0.000 0.000 0.302 67 A C 0.019 177.619 177.584 0.027 0.000 1.119 67 A CA -0.671 51.373 52.037 0.010 0.000 0.823 67 A CB 0.506 19.509 19.000 0.005 0.000 1.097 67 A HN 0.213 nan 8.150 nan 0.000 0.491 68 I N 2.380 122.984 120.570 0.058 0.000 2.316 68 I HA 0.187 4.358 4.170 0.000 0.000 0.286 68 I C -0.135 176.101 176.117 0.198 0.000 1.107 68 I CA -0.252 61.115 61.300 0.112 0.000 1.219 68 I CB 0.850 38.914 38.000 0.108 0.000 1.455 68 I HN 0.362 nan 8.210 nan 0.000 0.498 69 V N 6.053 126.012 119.914 0.074 0.000 2.509 69 V HA 0.843 4.963 4.120 0.000 0.000 0.284 69 V C 0.439 176.356 176.094 -0.296 0.000 1.047 69 V CA 0.251 62.533 62.300 -0.029 0.000 0.952 69 V CB 1.323 33.104 31.823 -0.070 0.000 0.988 69 V HN 0.765 nan 8.190 nan 0.000 0.469 70 G N 4.036 112.418 108.800 -0.697 0.000 2.866 70 G HA2 0.822 4.782 3.960 0.000 0.000 0.289 70 G HA3 0.822 4.782 3.960 0.000 0.000 0.289 70 G C -1.205 173.204 174.900 -0.820 0.000 1.396 70 G CA -0.292 43.971 45.100 -1.395 0.000 0.848 70 G HN 1.256 nan 8.290 nan 0.000 0.515 71 A N -1.376 121.025 122.820 -0.699 0.000 2.340 71 A HA 0.952 5.272 4.320 0.000 0.000 0.331 71 A C 0.249 177.697 177.584 -0.228 0.000 1.140 71 A CA 0.056 51.885 52.037 -0.348 0.000 0.801 71 A CB 1.591 20.440 19.000 -0.253 0.000 1.234 71 A HN 1.758 nan 8.150 nan 0.000 0.469 72 G N -1.143 107.572 108.800 -0.141 0.000 2.630 72 G HA2 0.553 4.513 3.960 0.000 0.000 0.296 72 G HA3 0.553 4.513 3.960 0.000 0.000 0.296 72 G C -0.073 174.766 174.900 -0.102 0.000 1.285 72 G CA 0.094 45.137 45.100 -0.095 0.000 0.958 72 G HN 1.550 nan 8.290 nan 0.000 0.479 73 T N -1.544 112.943 114.554 -0.111 0.000 4.096 73 T HA -0.217 4.134 4.350 0.000 0.000 0.343 73 T C 0.312 174.964 174.700 -0.080 0.000 0.756 73 T CA 0.705 62.743 62.100 -0.104 0.000 1.914 73 T CB -1.845 66.967 68.868 -0.092 0.000 1.873 73 T HN 0.772 nan 8.240 nan 0.000 0.850 74 V N 1.867 121.734 119.914 -0.078 0.000 2.389 74 V HA 0.254 4.374 4.120 0.000 0.000 0.264 74 V C 1.457 177.521 176.094 -0.050 0.000 1.049 74 V CA -0.142 62.118 62.300 -0.067 0.000 0.932 74 V CB 0.989 32.766 31.823 -0.077 0.000 1.011 74 V HN 0.538 nan 8.190 nan 0.000 0.475 75 L N 4.222 125.421 121.223 -0.040 0.000 2.590 75 L HA 0.321 4.662 4.340 0.000 0.000 0.227 75 L C 0.526 177.384 176.870 -0.020 0.000 1.099 75 L CA 0.099 54.923 54.840 -0.027 0.000 0.872 75 L CB -0.128 41.919 42.059 -0.022 0.000 1.088 75 L HN 0.860 nan 8.230 nan 0.000 0.479 76 N N -3.216 115.470 118.700 -0.023 0.000 3.020 76 N HA 0.306 5.046 4.740 0.000 0.000 0.248 76 N C -2.599 172.900 175.510 -0.018 0.000 1.480 76 N CA -1.550 51.490 53.050 -0.017 0.000 0.874 76 N CB 0.702 39.182 38.487 -0.012 0.000 1.433 76 N HN -0.421 nan 8.380 nan 0.000 0.530 77 P HA -0.245 nan 4.420 nan 0.000 0.216 77 P C 1.211 178.504 177.300 -0.011 0.000 1.153 77 P CA 1.709 64.805 63.100 -0.006 0.000 0.858 77 P CB 0.245 31.947 31.700 0.004 0.000 0.789 78 Q N -0.338 119.455 119.800 -0.011 0.000 2.030 78 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 78 Q C 2.300 178.285 176.000 -0.024 0.000 0.986 78 Q CA 1.773 57.567 55.803 -0.015 0.000 0.843 78 Q CB -0.397 28.334 28.738 -0.013 0.000 0.904 78 Q HN 0.294 nan 8.270 nan 0.000 0.420 79 Q N -0.182 119.600 119.800 -0.029 0.000 2.084 79 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 79 Q C 2.209 178.178 176.000 -0.051 0.000 0.978 79 Q CA 1.231 57.009 55.803 -0.041 0.000 0.844 79 Q CB -0.163 28.549 28.738 -0.044 0.000 0.898 79 Q HN 0.356 nan 8.270 nan 0.000 0.426 80 L N 0.812 122.007 121.223 -0.047 0.000 2.012 80 L HA -0.165 4.176 4.340 0.000 0.000 0.210 80 L C 2.170 179.008 176.870 -0.053 0.000 1.073 80 L CA 2.201 57.007 54.840 -0.057 0.000 0.748 80 L CB -0.854 41.180 42.059 -0.041 0.000 0.891 80 L HN 0.119 nan 8.230 nan 0.000 0.431 81 A N -0.803 121.997 122.820 -0.034 0.000 1.877 81 A HA -0.278 4.042 4.320 0.000 0.000 0.216 81 A C 2.333 179.894 177.584 -0.038 0.000 1.186 81 A CA 1.796 53.816 52.037 -0.028 0.000 0.620 81 A CB -0.810 18.181 19.000 -0.016 0.000 0.822 81 A HN 0.646 nan 8.150 nan 0.000 0.443 82 E N 0.150 120.325 120.200 -0.041 0.000 2.058 82 E HA -0.178 4.172 4.350 0.000 0.000 0.194 82 E C 1.958 178.522 176.600 -0.061 0.000 0.997 82 E CA 2.193 58.566 56.400 -0.045 0.000 0.801 82 E CB -0.249 29.425 29.700 -0.043 0.000 0.746 82 E HN 0.546 nan 8.360 nan 0.000 0.450 83 V N -1.487 118.380 119.914 -0.078 0.000 2.548 83 V HA -0.112 4.008 4.120 0.000 0.000 0.249 83 V C 2.167 178.196 176.094 -0.108 0.000 1.055 83 V CA 1.867 64.105 62.300 -0.104 0.000 1.065 83 V CB -0.839 30.901 31.823 -0.137 0.000 0.681 83 V HN 0.144 nan 8.190 nan 0.000 0.462 84 T N 0.114 114.612 114.554 -0.093 0.000 2.821 84 T HA -0.132 4.218 4.350 0.000 0.000 0.267 84 T C 1.919 176.581 174.700 -0.064 0.000 1.046 84 T CA 1.744 63.793 62.100 -0.085 0.000 1.139 84 T CB -0.340 68.489 68.868 -0.065 0.000 0.871 84 T HN 0.540 nan 8.240 nan 0.000 0.454 85 E N 1.629 121.797 120.200 -0.053 0.000 2.106 85 E HA 0.000 4.350 4.350 0.000 0.000 0.192 85 E C 2.206 178.778 176.600 -0.047 0.000 0.984 85 E CA 1.086 57.461 56.400 -0.041 0.000 0.806 85 E CB -0.362 29.317 29.700 -0.034 0.000 0.750 85 E HN 0.462 nan 8.360 nan 0.000 0.458 86 A N -0.544 122.240 122.820 -0.059 0.000 2.239 86 A HA 0.200 4.521 4.320 0.000 0.000 0.209 86 A C 1.588 179.131 177.584 -0.069 0.000 1.171 86 A CA 1.318 53.319 52.037 -0.062 0.000 0.768 86 A CB -0.343 18.616 19.000 -0.069 0.000 0.790 86 A HN 0.376 nan 8.150 nan 0.000 0.478 87 G N -2.405 106.350 108.800 -0.074 0.000 2.148 87 G HA2 0.157 4.117 3.960 0.000 0.000 0.203 87 G HA3 0.157 4.117 3.960 0.000 0.000 0.203 87 G C 0.347 175.184 174.900 -0.106 0.000 0.993 87 G CA 0.091 45.146 45.100 -0.075 0.000 0.661 87 G HN 1.539 nan 8.290 nan 0.000 0.518 88 A N -0.080 122.653 122.820 -0.145 0.000 2.511 88 A HA 0.583 4.904 4.320 0.000 0.000 0.242 88 A C 1.181 178.647 177.584 -0.197 0.000 1.069 88 A CA 1.130 53.031 52.037 -0.227 0.000 0.763 88 A CB 0.264 19.092 19.000 -0.286 0.000 1.001 88 A HN 0.531 nan 8.150 nan 0.000 0.498 89 Q N 0.351 120.034 119.800 -0.195 0.000 2.424 89 Q HA 0.244 4.585 4.340 0.000 0.000 0.204 89 Q C -0.564 175.443 176.000 0.011 0.000 0.933 89 Q CA 0.623 56.395 55.803 -0.052 0.000 0.929 89 Q CB 0.127 28.902 28.738 0.061 0.000 1.037 89 Q HN 0.838 nan 8.270 nan 0.000 0.511 90 F N -2.858 116.997 119.950 -0.159 0.000 2.741 90 F HA 0.790 5.317 4.527 0.000 0.000 0.313 90 F C -1.898 173.788 175.800 -0.189 0.000 1.153 90 F CA -1.736 56.136 58.000 -0.213 0.000 0.931 90 F CB 0.741 39.627 39.000 -0.191 0.000 1.335 90 F HN -0.298 nan 8.300 nan 0.000 0.460 91 A N 2.003 124.804 122.820 -0.031 0.000 2.449 91 A HA 0.849 5.169 4.320 0.000 0.000 0.302 91 A C -1.786 175.825 177.584 0.045 0.000 1.048 91 A CA -0.716 51.262 52.037 -0.099 0.000 0.708 91 A CB 1.365 20.277 19.000 -0.147 0.000 1.274 91 A HN 0.662 nan 8.150 nan 0.000 0.410 92 I N 1.731 122.317 120.570 0.026 0.000 2.569 92 I HA 0.609 4.779 4.170 0.000 0.000 0.296 92 I C 0.258 176.354 176.117 -0.036 0.000 1.028 92 I CA -0.377 60.941 61.300 0.031 0.000 1.082 92 I CB 1.715 39.757 38.000 0.070 0.000 1.264 92 I HN 0.796 nan 8.210 nan 0.000 0.429 93 S N 5.683 121.362 115.700 -0.035 0.000 2.548 93 S HA 0.620 5.090 4.470 0.000 0.000 0.286 93 S C -2.252 172.305 174.600 -0.072 0.000 1.098 93 S CA -1.142 57.026 58.200 -0.054 0.000 0.930 93 S CB 2.665 65.851 63.200 -0.022 0.000 1.070 93 S HN 0.485 nan 8.310 nan 0.000 0.480 94 P HA 0.196 nan 4.420 nan 0.000 0.229 94 P C 0.688 178.027 177.300 0.066 0.000 1.160 94 P CA 0.864 63.847 63.100 -0.194 0.000 0.777 94 P CB -0.063 31.463 31.700 -0.290 0.000 0.814 95 G N -0.503 108.334 108.800 0.062 0.000 2.682 95 G HA2 0.563 4.523 3.960 0.000 0.000 0.303 95 G HA3 0.563 4.523 3.960 0.000 0.000 0.303 95 G C -1.957 172.989 174.900 0.076 0.000 1.341 95 G CA -0.611 44.550 45.100 0.101 0.000 0.784 95 G HN 0.138 nan 8.290 nan 0.000 0.497 96 L N -1.645 119.625 121.223 0.078 0.000 2.376 96 L HA 0.992 5.332 4.340 0.000 0.000 0.258 96 L C 0.009 176.895 176.870 0.027 0.000 1.013 96 L CA -0.992 53.879 54.840 0.052 0.000 0.822 96 L CB 1.533 43.642 42.059 0.084 0.000 1.388 96 L HN 0.976 nan 8.230 nan 0.000 0.413 97 T N -3.558 110.991 114.554 -0.008 0.000 2.883 97 T HA 0.485 4.835 4.350 0.000 0.000 0.301 97 T C 0.399 175.058 174.700 -0.069 0.000 1.158 97 T CA -0.503 61.589 62.100 -0.014 0.000 1.007 97 T CB 1.767 70.633 68.868 -0.003 0.000 1.186 97 T HN 0.740 nan 8.240 nan 0.000 0.499 98 E N 0.610 120.782 120.200 -0.047 0.000 2.077 98 E HA -0.057 4.294 4.350 0.000 0.000 0.193 98 E C -0.960 175.583 176.600 -0.095 0.000 0.989 98 E CA 1.328 57.672 56.400 -0.092 0.000 0.800 98 E CB -1.058 28.686 29.700 0.074 0.000 0.746 98 E HN 0.537 nan 8.360 nan 0.000 0.452 99 P HA -0.171 nan 4.420 nan 0.000 0.215 99 P C 1.530 178.810 177.300 -0.034 0.000 1.153 99 P CA 0.859 63.953 63.100 -0.010 0.000 0.853 99 P CB 0.030 31.733 31.700 0.004 0.000 0.788 100 L N -1.061 120.132 121.223 -0.051 0.000 2.027 100 L HA -0.121 4.219 4.340 0.000 0.000 0.206 100 L C 2.177 179.002 176.870 -0.076 0.000 1.074 100 L CA 1.753 56.565 54.840 -0.047 0.000 0.745 100 L CB -1.333 40.704 42.059 -0.037 0.000 0.898 100 L HN -0.128 nan 8.230 nan 0.000 0.433 101 L N -0.420 120.688 121.223 -0.192 0.000 2.017 101 L HA -0.255 4.086 4.340 0.000 0.000 0.208 101 L C 2.684 179.407 176.870 -0.244 0.000 1.073 101 L CA 1.857 56.499 54.840 -0.329 0.000 0.745 101 L CB -0.616 40.946 42.059 -0.828 0.000 0.894 101 L HN 0.334 nan 8.230 nan 0.000 0.432 102 K N 0.213 120.492 120.400 -0.203 0.000 2.057 102 K HA -0.183 4.138 4.320 0.000 0.000 0.207 102 K C 2.123 178.788 176.600 0.109 0.000 1.049 102 K CA 1.351 57.710 56.287 0.120 0.000 0.931 102 K CB -0.093 32.525 32.500 0.198 0.000 0.714 102 K HN 0.265 nan 8.250 nan 0.000 0.440 103 A N 0.924 123.780 122.820 0.061 0.000 1.933 103 A HA -0.079 4.241 4.320 0.000 0.000 0.218 103 A C 2.275 179.925 177.584 0.111 0.000 1.175 103 A CA 1.766 53.845 52.037 0.070 0.000 0.628 103 A CB -0.682 18.340 19.000 0.037 0.000 0.814 103 A HN 0.489 nan 8.150 nan 0.000 0.444 104 A N -0.097 122.799 122.820 0.127 0.000 1.873 104 A HA -0.095 4.225 4.320 0.000 0.000 0.215 104 A C 2.461 180.329 177.584 0.474 0.000 1.186 104 A CA 2.509 54.688 52.037 0.237 0.000 0.616 104 A CB -1.481 17.649 19.000 0.218 0.000 0.823 104 A HN 0.774 nan 8.150 nan 0.000 0.442 105 T N -2.183 112.572 114.554 0.336 0.000 2.833 105 T HA -0.127 4.223 4.350 0.000 0.000 0.269 105 T C 1.449 176.226 174.700 0.127 0.000 1.054 105 T CA 1.520 63.716 62.100 0.162 0.000 1.135 105 T CB -0.275 68.650 68.868 0.096 0.000 0.869 105 T HN 0.437 nan 8.240 nan 0.000 0.466 106 E N 1.526 121.820 120.200 0.157 0.000 2.285 106 E HA 0.180 4.531 4.350 0.000 0.000 0.194 106 E C 1.551 178.241 176.600 0.149 0.000 0.997 106 E CA 0.448 56.917 56.400 0.114 0.000 0.845 106 E CB -0.495 29.259 29.700 0.090 0.000 0.782 106 E HN 0.694 nan 8.360 nan 0.000 0.491 107 G N 0.629 109.559 108.800 0.218 0.000 2.553 107 G HA2 0.129 4.090 3.960 0.000 0.000 0.278 107 G HA3 0.129 4.090 3.960 0.000 0.000 0.278 107 G C 0.927 175.993 174.900 0.277 0.000 1.349 107 G CA 0.506 45.723 45.100 0.194 0.000 1.037 107 G HN 0.170 nan 8.290 nan 0.000 0.508 108 T N -2.446 112.200 114.554 0.154 0.000 3.040 108 T HA 0.280 4.630 4.350 0.000 0.000 0.250 108 T C 0.913 175.617 174.700 0.006 0.000 1.058 108 T CA 0.275 62.463 62.100 0.147 0.000 0.988 108 T CB -0.439 68.470 68.868 0.068 0.000 0.993 108 T HN 0.599 nan 8.240 nan 0.000 0.519 109 I N -0.809 119.621 120.570 -0.233 0.000 2.646 109 I HA 0.664 4.834 4.170 0.000 0.000 0.299 109 I C -2.991 172.435 176.117 -1.151 0.000 1.036 109 I CA -3.359 57.660 61.300 -0.468 0.000 1.074 109 I CB 2.141 39.979 38.000 -0.270 0.000 1.258 109 I HN -0.305 nan 8.210 nan 0.000 0.430 110 P HA 0.109 nan 4.420 nan 0.000 0.268 110 P C -1.064 175.662 177.300 -0.956 0.000 1.205 110 P CA -0.138 61.921 63.100 -1.734 0.000 0.771 110 P CB 1.556 32.825 31.700 -0.718 0.000 0.858 111 L N 4.077 124.773 121.223 -0.879 0.000 2.333 111 L HA 0.502 4.842 4.340 0.000 0.000 0.280 111 L C -0.900 175.864 176.870 -0.177 0.000 1.004 111 L CA -0.587 54.071 54.840 -0.304 0.000 0.820 111 L CB 1.075 43.059 42.059 -0.126 0.000 1.247 111 L HN 0.126 nan 8.230 nan 0.000 0.416 112 I N 7.996 128.503 120.570 -0.104 0.000 2.388 112 I HA 0.444 4.614 4.170 0.000 0.000 0.281 112 I C -2.220 173.889 176.117 -0.014 0.000 1.046 112 I CA -1.521 59.724 61.300 -0.093 0.000 1.187 112 I CB 1.153 39.105 38.000 -0.079 0.000 1.351 112 I HN 0.502 nan 8.210 nan 0.000 0.472 113 P HA 0.325 nan 4.420 nan 0.000 0.287 113 P C -0.008 177.435 177.300 0.239 0.000 1.270 113 P CA -0.400 62.766 63.100 0.109 0.000 0.844 113 P CB 1.604 33.374 31.700 0.118 0.000 1.068 114 G N 1.817 110.736 108.800 0.199 0.000 2.420 114 G HA2 0.563 4.523 3.960 0.000 0.000 0.284 114 G HA3 0.563 4.523 3.960 0.000 0.000 0.284 114 G C -0.300 174.763 174.900 0.272 0.000 1.177 114 G CA -0.493 44.766 45.100 0.266 0.000 0.841 114 G HN 0.583 nan 8.290 nan 0.000 0.527 115 I N -1.797 118.954 120.570 0.301 0.000 3.074 115 I HA 0.735 4.906 4.170 0.000 0.000 0.310 115 I C 0.258 176.507 176.117 0.220 0.000 1.153 115 I CA -0.867 60.561 61.300 0.213 0.000 0.993 115 I CB 2.195 40.271 38.000 0.128 0.000 1.237 115 I HN 0.227 nan 8.210 nan 0.000 0.443 116 S N -0.196 115.593 115.700 0.149 0.000 2.651 116 S HA 0.238 4.708 4.470 0.000 0.000 0.259 116 S C 0.472 175.178 174.600 0.176 0.000 1.073 116 S CA 0.504 58.786 58.200 0.137 0.000 1.090 116 S CB 0.315 63.516 63.200 0.002 0.000 1.042 116 S HN 0.986 nan 8.310 nan 0.000 0.581 117 T N -1.594 113.022 114.554 0.104 0.000 2.887 117 T HA 0.592 4.942 4.350 0.000 0.000 0.292 117 T C 1.046 175.757 174.700 0.018 0.000 1.087 117 T CA -0.584 61.557 62.100 0.068 0.000 1.009 117 T CB 1.231 70.131 68.868 0.053 0.000 1.203 117 T HN -0.226 nan 8.240 nan 0.000 0.518 118 V N 1.382 121.314 119.914 0.030 0.000 2.407 118 V HA -0.130 3.990 4.120 0.000 0.000 0.248 118 V C 2.905 178.997 176.094 -0.003 0.000 1.055 118 V CA 2.349 64.659 62.300 0.017 0.000 1.049 118 V CB -1.105 30.819 31.823 0.168 0.000 0.662 118 V HN 1.000 nan 8.190 nan 0.000 0.455 119 S N -0.337 115.383 115.700 0.034 0.000 2.382 119 S HA -0.217 4.253 4.470 0.000 0.000 0.228 119 S C 1.906 176.513 174.600 0.012 0.000 1.027 119 S CA 1.559 59.782 58.200 0.038 0.000 0.991 119 S CB -0.244 62.984 63.200 0.047 0.000 0.823 119 S HN 0.715 nan 8.310 nan 0.000 0.469 120 E N 0.556 120.754 120.200 -0.004 0.000 2.107 120 E HA -0.067 4.284 4.350 0.000 0.000 0.191 120 E C 2.027 178.573 176.600 -0.090 0.000 0.982 120 E CA 0.565 56.963 56.400 -0.003 0.000 0.809 120 E CB -0.179 29.538 29.700 0.028 0.000 0.756 120 E HN 0.248 nan 8.360 nan 0.000 0.459 121 L N 0.691 121.778 121.223 -0.226 0.000 2.017 121 L HA -0.151 4.189 4.340 0.000 0.000 0.208 121 L C 2.121 178.749 176.870 -0.402 0.000 1.073 121 L CA 1.763 56.272 54.840 -0.552 0.000 0.745 121 L CB -0.304 41.350 42.059 -0.675 0.000 0.894 121 L HN 0.130 nan 8.230 nan 0.000 0.432 122 M N -1.445 118.031 119.600 -0.207 0.000 2.159 122 M HA -0.200 4.281 4.480 0.000 0.000 0.263 122 M C 2.103 178.441 176.300 0.062 0.000 1.063 122 M CA 1.574 56.859 55.300 -0.026 0.000 1.110 122 M CB -0.500 32.146 32.600 0.077 0.000 1.374 122 M HN 0.388 nan 8.290 nan 0.000 0.411 123 L N 0.587 121.854 121.223 0.074 0.000 2.017 123 L HA -0.050 4.290 4.340 0.000 0.000 0.208 123 L C 2.312 179.343 176.870 0.267 0.000 1.073 123 L CA 2.264 57.203 54.840 0.165 0.000 0.745 123 L CB -1.358 40.781 42.059 0.133 0.000 0.894 123 L HN 0.250 nan 8.230 nan 0.000 0.432 124 G N -0.736 108.208 108.800 0.240 0.000 2.422 124 G HA2 -0.292 3.669 3.960 0.000 0.000 0.218 124 G HA3 -0.292 3.669 3.960 0.000 0.000 0.218 124 G C 1.543 176.714 174.900 0.452 0.000 1.146 124 G CA 1.086 46.445 45.100 0.431 0.000 0.769 124 G HN 0.451 nan 8.290 nan 0.000 0.547 125 M N 0.489 120.290 119.600 0.335 0.000 2.296 125 M HA -0.009 4.471 4.480 0.000 0.000 0.265 125 M C 1.889 178.301 176.300 0.187 0.000 1.064 125 M CA 1.012 56.466 55.300 0.257 0.000 1.109 125 M CB -0.194 32.496 32.600 0.151 0.000 1.396 125 M HN 0.032 nan 8.290 nan 0.000 0.430 126 D N -0.107 120.407 120.400 0.190 0.000 2.182 126 D HA -0.150 4.490 4.640 0.000 0.000 0.201 126 D C 1.051 177.342 176.300 -0.015 0.000 0.986 126 D CA 1.429 55.475 54.000 0.077 0.000 0.847 126 D CB -0.173 40.666 40.800 0.064 0.000 0.942 126 D HN 0.409 nan 8.370 nan 0.000 0.467 127 Y N -0.583 119.749 120.300 0.054 0.000 2.495 127 Y HA 0.314 4.864 4.550 0.000 0.000 0.293 127 Y C 1.834 177.715 175.900 -0.032 0.000 1.186 127 Y CA 0.246 58.355 58.100 0.016 0.000 1.266 127 Y CB 0.398 38.881 38.460 0.039 0.000 1.101 127 Y HN 0.017 nan 8.280 nan 0.000 0.517 128 G N -0.130 108.724 108.800 0.090 0.000 2.179 128 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 128 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 128 G C 0.184 175.084 174.900 0.001 0.000 0.977 128 G CA 0.000 45.105 45.100 0.009 0.000 0.641 128 G HN 0.240 nan 8.290 nan 0.000 0.533 129 L N -0.060 121.202 121.223 0.064 0.000 2.439 129 L HA 0.447 4.787 4.340 0.000 0.000 0.269 129 L C 1.517 178.394 176.870 0.010 0.000 1.179 129 L CA 0.858 55.668 54.840 -0.049 0.000 0.828 129 L CB 0.940 42.870 42.059 -0.215 0.000 1.106 129 L HN 0.488 nan 8.230 nan 0.000 0.467 130 K N -0.566 119.758 120.400 -0.127 0.000 2.521 130 K HA 0.308 4.628 4.320 0.000 0.000 0.213 130 K C -0.298 176.245 176.600 -0.095 0.000 1.223 130 K CA -0.372 55.934 56.287 0.032 0.000 1.013 130 K CB 0.750 33.265 32.500 0.025 0.000 1.017 130 K HN 0.361 nan 8.250 nan 0.000 0.591 131 E N 0.883 120.847 120.200 -0.393 0.000 2.176 131 E HA 0.528 4.878 4.350 0.000 0.000 0.267 131 E C -1.441 174.806 176.600 -0.590 0.000 0.893 131 E CA -0.461 55.753 56.400 -0.310 0.000 0.761 131 E CB 1.138 30.730 29.700 -0.180 0.000 1.133 131 E HN 0.083 nan 8.360 nan 0.000 0.409 132 F N 0.594 120.488 119.950 -0.094 0.000 2.650 132 F HA 0.485 5.013 4.527 0.001 0.000 0.320 132 F C 0.014 175.956 175.800 0.237 0.000 1.091 132 F CA -1.122 56.924 58.000 0.075 0.000 0.962 132 F CB 1.518 40.591 39.000 0.122 0.000 1.363 132 F HN 0.094 nan 8.300 nan 0.000 0.482 133 K N 0.945 121.629 120.400 0.473 0.000 2.138 133 K HA 0.499 4.819 4.320 0.000 0.000 0.263 133 K C -1.811 175.100 176.600 0.518 0.000 0.965 133 K CA -0.443 56.081 56.287 0.396 0.000 0.868 133 K CB 1.112 33.752 32.500 0.232 0.000 1.083 133 K HN 0.535 nan 8.250 nan 0.000 0.443 134 F N 6.277 126.386 119.950 0.265 0.000 2.325 134 F HA 0.417 4.944 4.527 0.000 0.000 0.369 134 F C -1.862 174.042 175.800 0.174 0.000 1.095 134 F CA -1.230 56.856 58.000 0.143 0.000 1.082 134 F CB 0.252 39.230 39.000 -0.036 0.000 1.289 134 F HN 0.477 nan 8.300 nan 0.000 0.462 135 F N 8.767 128.565 119.950 -0.254 0.000 2.569 135 F HA 0.663 5.191 4.527 0.001 0.000 0.312 135 F C -2.771 172.857 175.800 -0.287 0.000 1.109 135 F CA -2.493 55.351 58.000 -0.261 0.000 0.919 135 F CB 2.176 41.125 39.000 -0.085 0.000 1.211 135 F HN 0.238 nan 8.300 nan 0.000 0.446 136 P HA 0.242 nan 4.420 nan 0.000 0.292 136 P C -0.191 176.671 177.300 -0.730 0.000 1.326 136 P CA 0.014 62.320 63.100 -1.323 0.000 0.787 136 P CB 1.515 32.464 31.700 -1.251 0.000 0.903 137 A N 5.307 127.818 122.820 -0.516 0.000 1.859 137 A HA -0.247 4.074 4.320 0.000 0.000 0.218 137 A C 2.079 179.597 177.584 -0.110 0.000 1.209 137 A CA 1.669 53.487 52.037 -0.364 0.000 0.639 137 A CB -1.086 17.817 19.000 -0.162 0.000 0.835 137 A HN 0.497 nan 8.150 nan 0.000 0.450 138 E N -0.527 119.647 120.200 -0.044 0.000 2.047 138 E HA -0.115 4.235 4.350 0.000 0.000 0.191 138 E C 2.389 178.961 176.600 -0.048 0.000 0.987 138 E CA 1.264 57.683 56.400 0.032 0.000 0.799 138 E CB -0.682 29.038 29.700 0.033 0.000 0.752 138 E HN 0.585 nan 8.360 nan 0.000 0.449 139 A N 1.800 124.535 122.820 -0.143 0.000 2.019 139 A HA -0.164 4.156 4.320 0.000 0.000 0.219 139 A C 1.706 179.205 177.584 -0.142 0.000 1.164 139 A CA 1.245 53.194 52.037 -0.147 0.000 0.644 139 A CB -0.376 18.501 19.000 -0.205 0.000 0.805 139 A HN 0.111 nan 8.150 nan 0.000 0.449 140 N N -0.854 117.723 118.700 -0.204 0.000 2.461 140 N HA 0.157 4.897 4.740 0.000 0.000 0.188 140 N C 1.048 176.577 175.510 0.030 0.000 1.134 140 N CA 1.102 54.064 53.050 -0.146 0.000 0.878 140 N CB 0.417 38.676 38.487 -0.379 0.000 0.972 140 N HN 0.666 nan 8.380 nan 0.000 0.456 141 G N -1.145 107.679 108.800 0.039 0.000 2.175 141 G HA2 -0.035 3.925 3.960 0.000 0.000 0.182 141 G HA3 -0.035 3.925 3.960 0.000 0.000 0.182 141 G C 0.599 175.572 174.900 0.122 0.000 1.003 141 G CA 0.188 45.335 45.100 0.078 0.000 0.666 141 G HN 0.664 nan 8.290 nan 0.000 0.506 142 G N -1.055 107.865 108.800 0.200 0.000 2.598 142 G HA2 -0.092 3.868 3.960 0.000 0.000 0.269 142 G HA3 -0.092 3.868 3.960 0.000 0.000 0.269 142 G C 1.264 176.266 174.900 0.169 0.000 1.289 142 G CA 1.187 46.440 45.100 0.256 0.000 0.926 142 G HN 1.295 nan 8.290 nan 0.000 0.567 143 V N 0.408 120.230 119.914 -0.154 0.000 2.278 143 V HA -0.266 3.855 4.120 0.000 0.000 0.251 143 V C 2.907 178.924 176.094 -0.128 0.000 1.062 143 V CA 3.312 65.444 62.300 -0.279 0.000 1.038 143 V CB -0.789 30.792 31.823 -0.404 0.000 0.646 143 V HN 0.827 nan 8.190 nan 0.000 0.447 144 K N 0.530 120.883 120.400 -0.077 0.000 2.009 144 K HA -0.147 4.173 4.320 0.000 0.000 0.210 144 K C 2.158 178.733 176.600 -0.041 0.000 1.049 144 K CA 1.780 58.036 56.287 -0.051 0.000 0.929 144 K CB -0.820 31.663 32.500 -0.028 0.000 0.714 144 K HN 0.402 nan 8.250 nan 0.000 0.440 145 A N 0.716 123.543 122.820 0.011 0.000 1.873 145 A HA -0.194 4.126 4.320 0.000 0.000 0.218 145 A C 2.140 179.645 177.584 -0.131 0.000 1.193 145 A CA 1.929 53.987 52.037 0.035 0.000 0.629 145 A CB -0.979 18.148 19.000 0.213 0.000 0.826 145 A HN 0.384 nan 8.150 nan 0.000 0.447 146 L N 0.004 121.045 121.223 -0.304 0.000 2.042 146 L HA -0.231 4.109 4.340 0.000 0.000 0.210 146 L C 2.535 179.162 176.870 -0.406 0.000 1.076 146 L CA 2.448 56.846 54.840 -0.737 0.000 0.749 146 L CB -0.839 40.770 42.059 -0.749 0.000 0.893 146 L HN 0.551 nan 8.230 nan 0.000 0.432 147 Q N -0.889 118.786 119.800 -0.208 0.000 2.124 147 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 147 Q C 2.240 178.199 176.000 -0.068 0.000 0.977 147 Q CA 1.556 57.296 55.803 -0.106 0.000 0.850 147 Q CB -0.375 28.320 28.738 -0.071 0.000 0.901 147 Q HN 0.687 nan 8.270 nan 0.000 0.429 148 A N 1.091 123.868 122.820 -0.071 0.000 1.873 148 A HA -0.153 4.167 4.320 0.000 0.000 0.215 148 A C 2.052 179.632 177.584 -0.006 0.000 1.186 148 A CA 1.086 53.107 52.037 -0.028 0.000 0.616 148 A CB -0.592 18.397 19.000 -0.019 0.000 0.823 148 A HN 0.287 nan 8.150 nan 0.000 0.442 149 I N -0.297 120.236 120.570 -0.062 0.000 2.361 149 I HA -0.245 3.926 4.170 0.000 0.000 0.251 149 I C 2.730 178.912 176.117 0.108 0.000 1.133 149 I CA 1.046 62.332 61.300 -0.023 0.000 1.413 149 I CB -0.175 37.708 38.000 -0.196 0.000 1.073 149 I HN 0.359 nan 8.210 nan 0.000 0.424 150 A N 0.646 123.496 122.820 0.051 0.000 2.123 150 A HA 0.094 4.414 4.320 0.000 0.000 0.214 150 A C 2.364 180.102 177.584 0.257 0.000 1.152 150 A CA 0.989 53.183 52.037 0.262 0.000 0.728 150 A CB -1.003 18.137 19.000 0.233 0.000 0.814 150 A HN 0.427 nan 8.150 nan 0.000 0.464 151 G N 1.337 110.218 108.800 0.135 0.000 2.599 151 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 151 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 151 G C -0.228 174.678 174.900 0.010 0.000 1.193 151 G CA 1.475 46.613 45.100 0.063 0.000 0.778 151 G HN 0.548 nan 8.290 nan 0.000 0.589 152 P HA 0.154 nan 4.420 nan 0.000 0.237 152 P C -0.479 176.432 177.300 -0.649 0.000 1.178 152 P CA 0.403 63.248 63.100 -0.425 0.000 0.766 152 P CB 0.070 31.377 31.700 -0.654 0.000 0.876 153 F N -0.522 119.449 119.950 0.035 0.000 2.552 153 F HA 0.248 4.775 4.527 0.000 0.000 0.369 153 F C 1.553 177.377 175.800 0.039 0.000 1.112 153 F CA -0.692 57.329 58.000 0.035 0.000 1.129 153 F CB 0.457 39.479 39.000 0.037 0.000 1.360 153 F HN -0.218 nan 8.300 nan 0.000 0.473 154 S N 0.883 116.662 115.700 0.133 0.000 2.383 154 S HA -0.177 4.293 4.470 0.000 0.000 0.227 154 S C 1.388 176.044 174.600 0.093 0.000 1.026 154 S CA 0.977 59.235 58.200 0.097 0.000 0.981 154 S CB -0.242 62.988 63.200 0.049 0.000 0.818 154 S HN 0.701 nan 8.310 nan 0.000 0.472 155 Q N 0.703 120.561 119.800 0.096 0.000 2.444 155 Q HA 0.240 4.580 4.340 0.000 0.000 0.206 155 Q C -0.333 175.696 176.000 0.049 0.000 0.948 155 Q CA 0.031 55.874 55.803 0.068 0.000 0.946 155 Q CB 0.164 28.941 28.738 0.064 0.000 1.027 155 Q HN 0.400 nan 8.270 nan 0.000 0.513 156 V N 1.735 121.678 119.914 0.048 0.000 2.607 156 V HA 0.236 4.356 4.120 0.000 0.000 0.289 156 V C 0.264 176.225 176.094 -0.222 0.000 1.053 156 V CA -0.326 61.924 62.300 -0.083 0.000 0.996 156 V CB 1.328 33.051 31.823 -0.167 0.000 0.995 156 V HN 0.153 nan 8.190 nan 0.000 0.476 157 R N 2.716 123.030 120.500 -0.310 0.000 2.740 157 R HA 0.655 4.995 4.340 0.000 0.000 0.282 157 R C -1.361 174.690 176.300 -0.415 0.000 0.969 157 R CA -0.499 55.450 56.100 -0.253 0.000 0.918 157 R CB 2.064 32.324 30.300 -0.066 0.000 1.175 157 R HN 0.545 nan 8.270 nan 0.000 0.464 158 F N -0.609 119.418 119.950 0.129 0.000 2.598 158 F HA 0.468 4.995 4.527 0.001 0.000 0.327 158 F C 0.197 176.075 175.800 0.130 0.000 1.057 158 F CA -0.935 57.158 58.000 0.155 0.000 0.957 158 F CB 1.733 40.818 39.000 0.142 0.000 1.278 158 F HN 0.335 nan 8.300 nan 0.000 0.484 159 C N 4.922 124.446 119.300 0.373 0.000 2.814 159 C HA 0.502 4.962 4.460 0.000 0.000 0.269 159 C C -2.717 172.418 174.990 0.242 0.000 1.090 159 C CA -2.239 56.914 59.018 0.225 0.000 1.492 159 C CB -0.647 27.167 27.740 0.124 0.000 1.825 159 C HN 0.430 nan 8.230 nan 0.000 0.442 160 P HA 0.374 nan 4.420 nan 0.000 0.275 160 P C -0.354 176.954 177.300 0.013 0.000 1.227 160 P CA 0.788 63.973 63.100 0.142 0.000 0.781 160 P CB 1.469 33.188 31.700 0.032 0.000 0.906 161 T N -1.655 112.939 114.554 0.066 0.000 2.889 161 T HA 0.674 5.024 4.350 0.000 0.000 0.315 161 T C -0.365 174.443 174.700 0.181 0.000 1.291 161 T CA -0.364 61.799 62.100 0.105 0.000 1.028 161 T CB 1.161 70.116 68.868 0.145 0.000 1.235 161 T HN 0.686 nan 8.240 nan 0.000 0.491 162 G N -0.187 108.703 108.800 0.150 0.000 2.730 162 G HA2 0.453 4.413 3.960 0.000 0.000 0.644 162 G HA3 0.453 4.413 3.960 0.000 0.000 0.644 162 G C 0.822 175.718 174.900 -0.007 0.000 1.168 162 G CA 0.444 45.596 45.100 0.087 0.000 1.240 162 G HN 2.527 nan 8.290 nan 0.000 0.551 163 G N -0.007 108.818 108.800 0.042 0.000 2.136 163 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 163 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 163 G C 0.492 175.423 174.900 0.052 0.000 0.989 163 G CA 0.428 45.548 45.100 0.033 0.000 0.682 163 G HN 1.469 nan 8.290 nan 0.000 0.522 164 I N 1.715 122.327 120.570 0.069 0.000 2.396 164 I HA 0.563 4.734 4.170 0.000 0.000 0.292 164 I C 0.835 176.975 176.117 0.038 0.000 0.999 164 I CA 0.189 61.541 61.300 0.087 0.000 1.310 164 I CB 1.593 39.636 38.000 0.072 0.000 1.404 164 I HN 0.400 nan 8.210 nan 0.000 0.496 165 S N 5.145 120.729 115.700 -0.194 0.000 2.705 165 S HA 0.514 4.985 4.470 0.000 0.000 0.280 165 S C -2.476 171.549 174.600 -0.958 0.000 1.174 165 S CA -1.229 56.509 58.200 -0.770 0.000 0.823 165 S CB 1.828 64.740 63.200 -0.479 0.000 1.162 165 S HN 0.244 nan 8.310 nan 0.000 0.487 166 P HA 0.021 nan 4.420 nan 0.000 0.219 166 P C 1.442 178.621 177.300 -0.201 0.000 1.146 166 P CA 1.948 64.549 63.100 -0.832 0.000 0.808 166 P CB -0.220 31.076 31.700 -0.673 0.000 0.779 167 A N 0.487 123.176 122.820 -0.218 0.000 1.930 167 A HA -0.185 4.136 4.320 0.000 0.000 0.217 167 A C 1.756 179.360 177.584 0.033 0.000 1.175 167 A CA 2.119 54.116 52.037 -0.067 0.000 0.627 167 A CB -1.012 17.936 19.000 -0.087 0.000 0.815 167 A HN 0.345 nan 8.150 nan 0.000 0.443 168 N N -2.182 116.566 118.700 0.080 0.000 2.145 168 N HA -0.019 4.721 4.740 0.000 0.000 0.219 168 N C 1.131 176.848 175.510 0.346 0.000 1.266 168 N CA 0.450 53.605 53.050 0.175 0.000 0.902 168 N CB -0.912 37.677 38.487 0.169 0.000 1.078 168 N HN 0.679 nan 8.380 nan 0.000 0.513 169 Y N 0.618 120.990 120.300 0.120 0.000 2.315 169 Y HA 0.083 4.633 4.550 0.000 0.000 0.288 169 Y C 1.766 177.796 175.900 0.216 0.000 1.154 169 Y CA 0.363 58.598 58.100 0.226 0.000 1.229 169 Y CB -0.140 38.455 38.460 0.224 0.000 0.980 169 Y HN -0.120 nan 8.280 nan 0.000 0.540 170 R N 0.719 121.229 120.500 0.017 0.000 2.189 170 R HA -0.101 4.239 4.340 0.000 0.000 0.218 170 R C 1.308 177.606 176.300 -0.004 0.000 1.074 170 R CA 1.166 57.183 56.100 -0.138 0.000 0.991 170 R CB -0.179 30.037 30.300 -0.141 0.000 0.883 170 R HN 0.484 nan 8.270 nan 0.000 0.457 171 D N -0.202 120.229 120.400 0.051 0.000 2.144 171 D HA -0.165 4.475 4.640 0.000 0.000 0.200 171 D C 1.491 177.741 176.300 -0.085 0.000 0.978 171 D CA 1.416 55.389 54.000 -0.046 0.000 0.833 171 D CB -0.149 40.582 40.800 -0.115 0.000 0.961 171 D HN 0.275 nan 8.370 nan 0.000 0.470 172 Y N 0.637 120.973 120.300 0.061 0.000 2.231 172 Y HA 0.068 4.619 4.550 0.000 0.000 0.294 172 Y C 2.449 178.383 175.900 0.056 0.000 1.120 172 Y CA 0.384 58.530 58.100 0.077 0.000 1.141 172 Y CB -0.350 38.191 38.460 0.134 0.000 1.022 172 Y HN -0.138 nan 8.280 nan 0.000 0.523 173 L N -0.553 120.789 121.223 0.197 0.000 2.261 173 L HA -0.233 4.107 4.340 0.000 0.000 0.216 173 L C 2.476 179.374 176.870 0.047 0.000 1.114 173 L CA 0.920 55.815 54.840 0.092 0.000 0.777 173 L CB -0.649 41.404 42.059 -0.010 0.000 0.910 173 L HN 0.240 nan 8.230 nan 0.000 0.440 174 A N -0.190 122.647 122.820 0.027 0.000 2.014 174 A HA 0.035 4.356 4.320 0.000 0.000 0.218 174 A C 1.229 178.824 177.584 0.019 0.000 1.163 174 A CA 0.338 52.379 52.037 0.006 0.000 0.652 174 A CB -0.383 18.608 19.000 -0.015 0.000 0.808 174 A HN 0.257 nan 8.150 nan 0.000 0.449 175 L N -0.028 121.217 121.223 0.037 0.000 2.456 175 L HA 0.063 4.404 4.340 0.000 0.000 0.272 175 L C 1.644 178.553 176.870 0.066 0.000 1.189 175 L CA -0.248 54.618 54.840 0.044 0.000 0.846 175 L CB 0.521 42.612 42.059 0.053 0.000 1.111 175 L HN 0.345 nan 8.230 nan 0.000 0.475 176 K N 1.296 121.730 120.400 0.057 0.000 2.147 176 K HA -0.153 4.167 4.320 0.000 0.000 0.205 176 K C 1.804 178.460 176.600 0.093 0.000 1.049 176 K CA 1.696 58.021 56.287 0.062 0.000 0.936 176 K CB 0.150 32.680 32.500 0.050 0.000 0.722 176 K HN 0.813 nan 8.250 nan 0.000 0.446 177 S N -0.445 115.335 115.700 0.132 0.000 2.562 177 S HA 0.060 4.531 4.470 0.000 0.000 0.221 177 S C 0.550 175.308 174.600 0.264 0.000 0.975 177 S CA -0.369 57.956 58.200 0.209 0.000 0.918 177 S CB 0.234 63.625 63.200 0.318 0.000 0.772 177 S HN -0.026 nan 8.310 nan 0.000 0.531 178 V N 2.474 122.516 119.914 0.214 0.000 2.407 178 V HA 0.343 4.463 4.120 0.000 0.000 0.278 178 V C 0.875 177.058 176.094 0.148 0.000 1.037 178 V CA -0.420 62.015 62.300 0.225 0.000 0.900 178 V CB 1.278 33.243 31.823 0.236 0.000 0.983 178 V HN 0.390 nan 8.190 nan 0.000 0.459 179 L N 3.947 125.248 121.223 0.130 0.000 2.298 179 L HA 0.205 4.545 4.340 0.000 0.000 0.209 179 L C 0.828 177.741 176.870 0.071 0.000 1.084 179 L CA 0.745 55.631 54.840 0.077 0.000 0.816 179 L CB 0.538 42.624 42.059 0.045 0.000 0.967 179 L HN 0.912 nan 8.230 nan 0.000 0.460 180 C N -1.987 117.370 119.300 0.094 0.000 3.249 180 C HA 0.653 5.114 4.460 0.000 0.000 0.350 180 C C -1.002 174.060 174.990 0.119 0.000 1.431 180 C CA -1.530 57.542 59.018 0.090 0.000 1.209 180 C CB 0.874 28.639 27.740 0.041 0.000 1.546 180 C HN 0.191 nan 8.230 nan 0.000 0.450 181 I N -0.535 120.111 120.570 0.126 0.000 3.074 181 I HA 0.959 5.129 4.170 0.000 0.000 0.310 181 I C -0.078 176.090 176.117 0.086 0.000 1.153 181 I CA -0.723 60.650 61.300 0.122 0.000 0.993 181 I CB 1.613 39.720 38.000 0.179 0.000 1.237 181 I HN 1.314 nan 8.210 nan 0.000 0.443 182 G N 0.623 109.462 108.800 0.066 0.000 2.416 182 G HA2 0.781 4.742 3.960 0.000 0.000 0.329 182 G HA3 0.781 4.742 3.960 0.000 0.000 0.329 182 G C -0.778 174.152 174.900 0.050 0.000 1.173 182 G CA -0.656 44.458 45.100 0.024 0.000 0.929 182 G HN 1.146 nan 8.290 nan 0.000 0.475 183 G N -0.785 107.983 108.800 -0.054 0.000 2.704 183 G HA2 0.507 4.468 3.960 0.000 0.000 0.293 183 G HA3 0.507 4.468 3.960 0.000 0.000 0.293 183 G C 0.381 175.211 174.900 -0.116 0.000 1.421 183 G CA 0.386 45.487 45.100 0.001 0.000 0.870 183 G HN 1.211 nan 8.290 nan 0.000 0.492 184 S N -1.233 114.494 115.700 0.045 0.000 2.539 184 S HA 0.023 4.493 4.470 0.000 0.000 0.221 184 S C 1.430 176.047 174.600 0.029 0.000 0.987 184 S CA 0.531 58.730 58.200 -0.001 0.000 0.929 184 S CB -0.348 62.882 63.200 0.049 0.000 0.832 184 S HN 1.020 nan 8.310 nan 0.000 0.492 185 W N 1.258 122.534 121.300 -0.041 0.000 2.699 185 W HA 0.348 5.009 4.660 0.000 0.000 0.249 185 W C 0.694 177.185 176.519 -0.047 0.000 1.280 185 W CA -0.109 57.206 57.345 -0.051 0.000 1.345 185 W CB -0.420 28.995 29.460 -0.076 0.000 1.128 185 W HN 0.181 nan 8.180 nan 0.000 0.642 186 L N 1.006 121.915 121.223 -0.523 0.000 2.313 186 L HA 0.043 4.383 4.340 0.000 0.000 0.214 186 L C 0.645 177.426 176.870 -0.149 0.000 1.119 186 L CA 0.865 55.472 54.840 -0.389 0.000 0.809 186 L CB -0.466 41.300 42.059 -0.488 0.000 0.933 186 L HN -0.051 nan 8.230 nan 0.000 0.449 187 V N 1.375 121.224 119.914 -0.109 0.000 2.384 187 V HA 0.268 4.388 4.120 0.000 0.000 0.257 187 V C -2.224 173.850 176.094 -0.034 0.000 0.969 187 V CA -1.392 60.873 62.300 -0.058 0.000 0.910 187 V CB 0.570 32.362 31.823 -0.051 0.000 1.150 187 V HN 0.044 nan 8.190 nan 0.000 0.481 188 P HA 0.119 nan 4.420 nan 0.000 0.268 188 P C 0.995 178.273 177.300 -0.036 0.000 1.204 188 P CA 0.218 63.314 63.100 -0.008 0.000 0.768 188 P CB 1.649 33.351 31.700 0.004 0.000 0.842 189 A N 4.225 127.030 122.820 -0.025 0.000 1.948 189 A HA -0.243 4.077 4.320 0.000 0.000 0.220 189 A C 1.866 179.414 177.584 -0.059 0.000 1.177 189 A CA 2.134 54.150 52.037 -0.035 0.000 0.636 189 A CB -1.100 17.891 19.000 -0.016 0.000 0.815 189 A HN 0.704 nan 8.150 nan 0.000 0.449 190 D N 0.231 120.600 120.400 -0.053 0.000 2.097 190 D HA -0.060 4.580 4.640 0.000 0.000 0.197 190 D C 1.993 178.226 176.300 -0.111 0.000 0.984 190 D CA 1.481 55.441 54.000 -0.066 0.000 0.826 190 D CB -0.743 40.029 40.800 -0.046 0.000 0.973 190 D HN 0.390 nan 8.370 nan 0.000 0.460 191 A N 0.954 123.705 122.820 -0.115 0.000 1.877 191 A HA -0.105 4.215 4.320 0.000 0.000 0.216 191 A C 2.346 179.761 177.584 -0.282 0.000 1.186 191 A CA 1.574 53.509 52.037 -0.170 0.000 0.620 191 A CB -0.945 17.979 19.000 -0.127 0.000 0.822 191 A HN 0.280 nan 8.150 nan 0.000 0.443 192 L N -0.145 120.931 121.223 -0.245 0.000 2.017 192 L HA -0.156 4.184 4.340 0.000 0.000 0.208 192 L C 2.342 178.882 176.870 -0.551 0.000 1.073 192 L CA 2.556 57.198 54.840 -0.330 0.000 0.745 192 L CB -0.606 41.356 42.059 -0.161 0.000 0.894 192 L HN 0.490 nan 8.230 nan 0.000 0.432 193 E N -0.068 119.932 120.200 -0.333 0.000 2.110 193 E HA -0.163 4.187 4.350 0.000 0.000 0.193 193 E C 1.771 178.224 176.600 -0.246 0.000 0.988 193 E CA 1.229 57.480 56.400 -0.249 0.000 0.804 193 E CB -0.040 29.610 29.700 -0.082 0.000 0.745 193 E HN 0.568 nan 8.360 nan 0.000 0.458 194 A N -0.294 122.377 122.820 -0.250 0.000 2.278 194 A HA 0.285 4.605 4.320 0.000 0.000 0.212 194 A C 1.496 178.922 177.584 -0.265 0.000 1.213 194 A CA 0.902 52.827 52.037 -0.186 0.000 0.840 194 A CB -0.424 18.490 19.000 -0.144 0.000 0.866 194 A HN 0.299 nan 8.150 nan 0.000 0.489 195 G N 0.269 108.775 108.800 -0.490 0.000 2.283 195 G HA2 -0.285 3.676 3.960 0.000 0.000 0.280 195 G HA3 -0.285 3.676 3.960 0.000 0.000 0.280 195 G C -0.011 174.382 174.900 -0.844 0.000 1.029 195 G CA 0.540 45.234 45.100 -0.677 0.000 0.840 195 G HN 0.593 nan 8.290 nan 0.000 0.505 196 D N -0.438 119.551 120.400 -0.685 0.000 2.522 196 D HA 0.396 5.036 4.640 0.000 0.000 0.218 196 D C 1.171 177.201 176.300 -0.450 0.000 1.149 196 D CA -0.811 52.941 54.000 -0.414 0.000 0.981 196 D CB -0.284 40.377 40.800 -0.232 0.000 1.041 196 D HN 0.416 nan 8.370 nan 0.000 0.518 197 Y N 0.598 120.882 120.300 -0.027 0.000 2.475 197 Y HA -0.012 4.538 4.550 0.000 0.000 0.289 197 Y C 1.821 177.713 175.900 -0.013 0.000 1.121 197 Y CA 0.050 58.137 58.100 -0.022 0.000 1.257 197 Y CB 0.234 38.687 38.460 -0.012 0.000 1.026 197 Y HN 0.232 nan 8.280 nan 0.000 0.555 198 D N 0.301 120.752 120.400 0.084 0.000 2.144 198 D HA -0.168 4.472 4.640 0.000 0.000 0.199 198 D C 2.120 178.439 176.300 0.031 0.000 0.984 198 D CA 1.067 55.101 54.000 0.056 0.000 0.834 198 D CB -0.232 40.589 40.800 0.035 0.000 0.955 198 D HN 0.243 nan 8.370 nan 0.000 0.465 199 R N 0.335 120.835 120.500 0.001 0.000 2.075 199 R HA -0.047 4.294 4.340 0.000 0.000 0.232 199 R C 2.359 178.665 176.300 0.009 0.000 1.126 199 R CA 0.757 56.854 56.100 -0.004 0.000 0.963 199 R CB -0.237 30.043 30.300 -0.034 0.000 0.858 199 R HN 0.160 nan 8.270 nan 0.000 0.435 200 I N 0.151 120.725 120.570 0.007 0.000 2.179 200 I HA -0.263 3.907 4.170 0.000 0.000 0.242 200 I C 2.109 178.242 176.117 0.027 0.000 1.088 200 I CA 1.627 62.938 61.300 0.017 0.000 1.357 200 I CB -0.398 37.632 38.000 0.050 0.000 1.051 200 I HN 0.227 nan 8.210 nan 0.000 0.409 201 T N 0.427 115.010 114.554 0.048 0.000 2.720 201 T HA -0.246 4.104 4.350 0.000 0.000 0.268 201 T C 1.937 176.659 174.700 0.035 0.000 1.037 201 T CA 1.480 63.604 62.100 0.040 0.000 1.144 201 T CB -0.189 68.707 68.868 0.048 0.000 0.864 201 T HN 0.299 nan 8.240 nan 0.000 0.444 202 K N 0.641 121.064 120.400 0.038 0.000 2.057 202 K HA 0.017 4.337 4.320 0.000 0.000 0.206 202 K C 2.262 178.897 176.600 0.058 0.000 1.050 202 K CA 0.947 57.260 56.287 0.044 0.000 0.935 202 K CB -0.255 32.268 32.500 0.039 0.000 0.715 202 K HN 0.286 nan 8.250 nan 0.000 0.439 203 L N 0.509 121.766 121.223 0.057 0.000 2.046 203 L HA -0.185 4.155 4.340 0.000 0.000 0.208 203 L C 2.641 179.551 176.870 0.067 0.000 1.077 203 L CA 1.317 56.209 54.840 0.088 0.000 0.747 203 L CB -0.564 41.539 42.059 0.073 0.000 0.896 203 L HN 0.298 nan 8.230 nan 0.000 0.432 204 A N 0.062 122.889 122.820 0.011 0.000 1.902 204 A HA -0.258 4.062 4.320 0.000 0.000 0.217 204 A C 2.423 180.032 177.584 0.042 0.000 1.181 204 A CA 1.888 53.919 52.037 -0.010 0.000 0.623 204 A CB -0.587 18.401 19.000 -0.021 0.000 0.818 204 A HN 0.367 nan 8.150 nan 0.000 0.443 205 R N -0.181 120.350 120.500 0.052 0.000 2.092 205 R HA -0.136 4.204 4.340 0.000 0.000 0.231 205 R C 1.942 178.297 176.300 0.093 0.000 1.119 205 R CA 1.720 57.858 56.100 0.062 0.000 0.970 205 R CB -0.255 30.075 30.300 0.051 0.000 0.864 205 R HN 0.667 nan 8.270 nan 0.000 0.440 206 E N -0.181 120.085 120.200 0.110 0.000 2.150 206 E HA -0.135 4.216 4.350 0.000 0.000 0.193 206 E C 1.907 178.636 176.600 0.216 0.000 0.985 206 E CA 0.967 57.452 56.400 0.141 0.000 0.814 206 E CB -0.022 29.758 29.700 0.133 0.000 0.752 206 E HN 0.468 nan 8.360 nan 0.000 0.466 207 A N 0.856 123.823 122.820 0.245 0.000 1.877 207 A HA -0.146 4.175 4.320 0.000 0.000 0.216 207 A C 2.486 180.286 177.584 0.361 0.000 1.186 207 A CA 1.165 53.421 52.037 0.365 0.000 0.620 207 A CB -0.706 18.428 19.000 0.223 0.000 0.822 207 A HN 0.116 nan 8.150 nan 0.000 0.443 208 V N 0.053 120.090 119.914 0.204 0.000 2.343 208 V HA -0.242 3.878 4.120 0.000 0.000 0.247 208 V C 2.626 178.803 176.094 0.138 0.000 1.051 208 V CA 2.468 64.858 62.300 0.150 0.000 1.036 208 V CB -0.724 31.151 31.823 0.086 0.000 0.654 208 V HN 0.692 nan 8.190 nan 0.000 0.451 209 E N 1.059 121.340 120.200 0.134 0.000 2.051 209 E HA -0.142 4.208 4.350 0.000 0.000 0.192 209 E C 2.175 178.847 176.600 0.120 0.000 0.991 209 E CA 1.612 58.076 56.400 0.107 0.000 0.799 209 E CB -0.839 28.919 29.700 0.096 0.000 0.748 209 E HN 0.484 nan 8.360 nan 0.000 0.449 210 G N -0.617 108.303 108.800 0.199 0.000 2.598 210 G HA2 -0.059 3.901 3.960 0.000 0.000 0.215 210 G HA3 -0.059 3.901 3.960 0.000 0.000 0.215 210 G C 1.363 176.295 174.900 0.053 0.000 1.131 210 G CA 0.607 45.831 45.100 0.208 0.000 0.785 210 G HN 0.378 nan 8.290 nan 0.000 0.539 211 A N 0.029 122.861 122.820 0.020 0.000 2.218 211 A HA 0.299 4.619 4.320 0.000 0.000 0.209 211 A C 1.212 178.737 177.584 -0.098 0.000 1.168 211 A CA -0.075 51.846 52.037 -0.193 0.000 0.804 211 A CB 0.015 18.980 19.000 -0.058 0.000 0.834 211 A HN 0.300 nan 8.150 nan 0.000 0.482 212 K N 0.677 121.060 120.400 -0.029 0.000 2.436 212 K HA 0.356 4.676 4.320 0.000 0.000 0.282 212 K C -0.631 175.953 176.600 -0.028 0.000 1.044 212 K CA 0.498 56.776 56.287 -0.015 0.000 1.028 212 K CB 0.316 32.821 32.500 0.008 0.000 0.919 212 K HN 0.351 nan 8.250 nan 0.000 0.474 213 L N 0.000 121.209 121.223 -0.023 0.000 2.949 213 L HA 0.000 4.340 4.340 0.000 0.000 0.249 213 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 213 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502