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 2c0a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLNVTLRT 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 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.202 32.600 -0.664 0.000 1.302 2 K N 1.350 121.677 120.400 -0.121 0.000 2.439 2 K HA 0.051 4.378 4.320 0.011 0.000 0.197 2 K C 0.532 177.122 176.600 -0.017 0.000 1.041 2 K CA 1.458 57.714 56.287 -0.053 0.000 0.970 2 K CB 0.147 32.618 32.500 -0.049 0.000 0.773 2 K HN 0.704 nan 8.250 nan 0.000 0.479 3 N N -0.850 117.812 118.700 -0.064 0.000 2.424 3 N HA -0.034 4.713 4.740 0.011 0.000 0.178 3 N C -0.627 175.046 175.510 0.272 0.000 1.060 3 N CA 0.248 53.321 53.050 0.038 0.000 0.901 3 N CB 0.291 38.768 38.487 -0.017 0.000 0.979 3 N HN 0.067 nan 8.380 nan 0.000 0.451 4 W N 1.771 123.071 121.300 0.001 0.000 2.322 4 W HA 0.406 5.074 4.660 0.012 0.000 0.321 4 W C 0.529 177.047 176.519 -0.000 0.000 0.991 4 W CA -1.328 56.018 57.345 0.001 0.000 1.448 4 W CB 0.526 29.983 29.460 -0.004 0.000 1.239 4 W HN -0.152 nan 8.180 nan 0.000 0.399 5 K N 0.830 121.348 120.400 0.198 0.000 2.097 5 K HA -0.048 4.279 4.320 0.011 0.000 0.206 5 K C 0.514 177.175 176.600 0.101 0.000 1.049 5 K CA 0.964 57.320 56.287 0.115 0.000 0.933 5 K CB -0.275 32.270 32.500 0.074 0.000 0.717 5 K HN 0.149 nan 8.250 nan 0.000 0.442 6 T N 2.570 117.180 114.554 0.095 0.000 2.727 6 T HA 0.135 4.492 4.350 0.011 0.000 0.298 6 T C 0.129 174.877 174.700 0.080 0.000 0.942 6 T CA -0.399 61.735 62.100 0.056 0.000 0.997 6 T CB 1.013 69.893 68.868 0.020 0.000 0.917 6 T HN 0.184 nan 8.240 nan 0.000 0.487 7 S N 2.606 118.355 115.700 0.082 0.000 2.585 7 S HA 0.445 4.922 4.470 0.011 0.000 0.273 7 S C 1.740 176.367 174.600 0.044 0.000 1.339 7 S CA -0.421 57.849 58.200 0.117 0.000 1.028 7 S CB 0.980 64.228 63.200 0.080 0.000 0.906 7 S HN 0.715 nan 8.310 nan 0.000 0.528 8 A N 1.242 124.110 122.820 0.080 0.000 1.940 8 A HA -0.130 4.197 4.320 0.011 0.000 0.219 8 A C 2.121 179.665 177.584 -0.068 0.000 1.176 8 A CA 1.720 53.735 52.037 -0.037 0.000 0.631 8 A CB -1.137 17.860 19.000 -0.006 0.000 0.814 8 A HN 1.027 nan 8.150 nan 0.000 0.446 9 E N 0.459 120.643 120.200 -0.026 0.000 2.110 9 E HA -0.197 4.159 4.350 0.011 0.000 0.193 9 E C 2.167 178.740 176.600 -0.045 0.000 0.988 9 E CA 1.639 58.018 56.400 -0.034 0.000 0.804 9 E CB -0.134 29.560 29.700 -0.011 0.000 0.745 9 E HN 0.759 nan 8.360 nan 0.000 0.458 10 S N 0.521 116.198 115.700 -0.038 0.000 2.383 10 S HA -0.142 4.335 4.470 0.011 0.000 0.227 10 S C 2.040 176.587 174.600 -0.088 0.000 1.026 10 S CA 0.891 59.064 58.200 -0.045 0.000 0.981 10 S CB -0.330 62.856 63.200 -0.024 0.000 0.818 10 S HN 0.233 nan 8.310 nan 0.000 0.472 11 I N 2.352 122.834 120.570 -0.146 0.000 2.127 11 I HA -0.098 4.079 4.170 0.011 0.000 0.241 11 I C 2.454 178.432 176.117 -0.232 0.000 1.075 11 I CA 1.276 62.414 61.300 -0.269 0.000 1.334 11 I CB -1.430 36.276 38.000 -0.491 0.000 1.040 11 I HN 0.354 nan 8.210 nan 0.000 0.405 12 L N 0.309 121.428 121.223 -0.173 0.000 2.313 12 L HA -0.103 4.243 4.340 0.011 0.000 0.214 12 L C 2.239 179.073 176.870 -0.061 0.000 1.119 12 L CA 1.387 56.158 54.840 -0.115 0.000 0.809 12 L CB -0.830 41.182 42.059 -0.078 0.000 0.933 12 L HN 0.363 nan 8.230 nan 0.000 0.449 13 T N -6.032 108.490 114.554 -0.054 0.000 3.129 13 T HA -0.007 4.350 4.350 0.011 0.000 0.251 13 T C 1.638 176.323 174.700 -0.024 0.000 1.117 13 T CA 0.461 62.546 62.100 -0.025 0.000 1.034 13 T CB -0.124 68.734 68.868 -0.016 0.000 0.968 13 T HN 0.072 nan 8.240 nan 0.000 0.526 14 T N 1.392 115.920 114.554 -0.043 0.000 2.746 14 T HA 0.281 4.637 4.350 0.011 0.000 0.267 14 T C 1.052 175.744 174.700 -0.014 0.000 1.039 14 T CA 1.330 63.410 62.100 -0.032 0.000 1.142 14 T CB -0.442 68.395 68.868 -0.051 0.000 0.866 14 T HN 0.762 nan 8.240 nan 0.000 0.444 15 G N -0.044 108.751 108.800 -0.010 0.000 2.608 15 G HA2 0.477 4.444 3.960 0.011 0.000 0.291 15 G HA3 0.477 4.444 3.960 0.011 0.000 0.291 15 G C -2.460 172.459 174.900 0.032 0.000 1.425 15 G CA -0.827 44.281 45.100 0.014 0.000 0.787 15 G HN -0.201 nan 8.290 nan 0.000 0.484 16 P HA 0.127 nan 4.420 nan 0.000 0.227 16 P C 0.171 177.559 177.300 0.147 0.000 1.161 16 P CA 0.504 63.666 63.100 0.104 0.000 0.788 16 P CB 0.623 32.399 31.700 0.126 0.000 0.822 17 V N 0.284 120.266 119.914 0.112 0.000 2.709 17 V HA 0.269 4.396 4.120 0.011 0.000 0.308 17 V C -0.316 175.774 176.094 -0.006 0.000 1.062 17 V CA -0.858 61.496 62.300 0.091 0.000 0.901 17 V CB 2.926 34.800 31.823 0.084 0.000 1.003 17 V HN -0.342 nan 8.190 nan 0.000 0.425 18 V N 6.485 126.387 119.914 -0.019 0.000 2.326 18 V HA 0.388 4.515 4.120 0.011 0.000 0.281 18 V C -2.202 173.846 176.094 -0.076 0.000 1.015 18 V CA -1.758 60.519 62.300 -0.039 0.000 0.823 18 V CB 1.873 33.684 31.823 -0.020 0.000 1.009 18 V HN 0.734 nan 8.190 nan 0.000 0.436 19 P HA 0.128 nan 4.420 nan 0.000 0.271 19 P C -0.443 176.815 177.300 -0.069 0.000 1.216 19 P CA 0.051 63.055 63.100 -0.160 0.000 0.771 19 P CB 1.359 32.961 31.700 -0.164 0.000 0.864 20 V N 5.921 125.799 119.914 -0.061 0.000 2.353 20 V HA 0.205 4.332 4.120 0.011 0.000 0.264 20 V C 0.782 176.858 176.094 -0.030 0.000 1.049 20 V CA -0.198 62.088 62.300 -0.023 0.000 0.896 20 V CB -0.010 31.817 31.823 0.007 0.000 1.025 20 V HN 0.400 nan 8.190 nan 0.000 0.475 21 I N 5.407 125.961 120.570 -0.028 0.000 2.336 21 I HA 0.413 4.590 4.170 0.011 0.000 0.292 21 I C -0.418 175.689 176.117 -0.018 0.000 0.991 21 I CA -0.557 60.728 61.300 -0.024 0.000 1.227 21 I CB 1.911 39.897 38.000 -0.024 0.000 1.366 21 I HN 0.265 nan 8.210 nan 0.000 0.466 22 V N 7.434 127.343 119.914 -0.007 0.000 2.350 22 V HA 0.274 4.400 4.120 0.011 0.000 0.285 22 V C -0.260 175.840 176.094 0.010 0.000 1.014 22 V CA -0.722 61.577 62.300 -0.002 0.000 0.831 22 V CB 1.830 33.655 31.823 0.004 0.000 1.000 22 V HN 0.475 nan 8.190 nan 0.000 0.433 23 V N 6.316 126.235 119.914 0.008 0.000 2.334 23 V HA 0.424 4.551 4.120 0.011 0.000 0.281 23 V C 0.856 176.961 176.094 0.018 0.000 1.016 23 V CA -0.115 62.201 62.300 0.027 0.000 0.832 23 V CB 1.358 33.200 31.823 0.032 0.000 0.999 23 V HN 0.878 nan 8.190 nan 0.000 0.439 24 K N 4.271 124.690 120.400 0.032 0.000 2.262 24 K HA 0.230 4.556 4.320 0.011 0.000 0.200 24 K C 0.118 176.714 176.600 -0.007 0.000 1.049 24 K CA 0.592 56.888 56.287 0.015 0.000 0.979 24 K CB 0.324 32.839 32.500 0.024 0.000 0.773 24 K HN 0.508 nan 8.250 nan 0.000 0.474 25 K N 1.378 121.770 120.400 -0.014 0.000 2.502 25 K HA 0.122 4.449 4.320 0.011 0.000 0.254 25 K C 0.125 176.648 176.600 -0.127 0.000 0.947 25 K CA -0.273 55.946 56.287 -0.114 0.000 0.834 25 K CB 1.993 34.346 32.500 -0.246 0.000 1.112 25 K HN -0.154 nan 8.250 nan 0.000 0.427 26 L N 3.966 125.131 121.223 -0.097 0.000 2.081 26 L HA -0.235 4.112 4.340 0.011 0.000 0.212 26 L C 2.136 178.965 176.870 -0.069 0.000 1.080 26 L CA 2.010 56.811 54.840 -0.065 0.000 0.754 26 L CB -0.284 41.742 42.059 -0.055 0.000 0.893 26 L HN 0.717 nan 8.230 nan 0.000 0.433 27 E N -1.790 118.327 120.200 -0.140 0.000 2.267 27 E HA -0.269 4.088 4.350 0.011 0.000 0.197 27 E C 1.467 178.080 176.600 0.022 0.000 0.998 27 E CA 1.446 57.788 56.400 -0.098 0.000 0.830 27 E CB -0.818 28.799 29.700 -0.139 0.000 0.751 27 E HN 0.628 nan 8.360 nan 0.000 0.491 28 H N 0.527 119.632 119.070 0.058 0.000 2.551 28 H HA 0.330 4.888 4.556 0.003 0.000 0.266 28 H C 1.960 177.334 175.328 0.076 0.000 0.964 28 H CA 0.584 56.704 56.048 0.121 0.000 1.180 28 H CB -0.025 29.821 29.762 0.140 0.000 1.408 28 H HN 0.341 nan 8.280 nan 0.000 0.563 29 A N 0.590 123.485 122.820 0.125 0.000 1.858 29 A HA -0.116 4.211 4.320 0.011 0.000 0.216 29 A C 2.646 180.241 177.584 0.017 0.000 1.190 29 A CA 1.693 53.765 52.037 0.059 0.000 0.617 29 A CB -0.810 18.199 19.000 0.015 0.000 0.827 29 A HN 0.202 nan 8.150 nan 0.000 0.443 30 V N 1.174 121.082 119.914 -0.011 0.000 2.261 30 V HA -0.141 3.986 4.120 0.011 0.000 0.246 30 V C -0.123 175.905 176.094 -0.110 0.000 1.047 30 V CA 2.373 64.642 62.300 -0.051 0.000 1.015 30 V CB -1.557 30.236 31.823 -0.050 0.000 0.642 30 V HN 0.472 nan 8.190 nan 0.000 0.446 31 P HA -0.212 nan 4.420 nan 0.000 0.218 31 P C 1.916 178.967 177.300 -0.416 0.000 1.149 31 P CA 1.668 64.493 63.100 -0.458 0.000 0.817 31 P CB -0.168 31.027 31.700 -0.842 0.000 0.785 32 M N -0.029 119.507 119.600 -0.106 0.000 2.080 32 M HA -0.154 4.332 4.480 0.011 0.000 0.260 32 M C 2.047 178.352 176.300 0.007 0.000 1.068 32 M CA 2.360 57.713 55.300 0.089 0.000 1.109 32 M CB -0.592 32.098 32.600 0.150 0.000 1.342 32 M HN -0.091 nan 8.290 nan 0.000 0.405 33 A N 0.640 123.446 122.820 -0.023 0.000 1.898 33 A HA -0.183 4.144 4.320 0.011 0.000 0.216 33 A C 2.056 179.616 177.584 -0.040 0.000 1.181 33 A CA 1.887 53.907 52.037 -0.027 0.000 0.620 33 A CB -0.594 18.389 19.000 -0.028 0.000 0.819 33 A HN 0.605 nan 8.150 nan 0.000 0.442 34 K N -0.270 120.087 120.400 -0.070 0.000 2.097 34 K HA -0.075 4.252 4.320 0.011 0.000 0.206 34 K C 2.247 178.814 176.600 -0.055 0.000 1.049 34 K CA 1.100 57.345 56.287 -0.071 0.000 0.933 34 K CB -0.301 32.136 32.500 -0.105 0.000 0.717 34 K HN 0.454 nan 8.250 nan 0.000 0.442 35 A N 1.310 124.098 122.820 -0.052 0.000 1.930 35 A HA -0.098 4.228 4.320 0.011 0.000 0.217 35 A C 2.108 179.694 177.584 0.005 0.000 1.175 35 A CA 1.076 53.113 52.037 0.001 0.000 0.627 35 A CB -0.514 18.537 19.000 0.085 0.000 0.815 35 A HN 0.132 nan 8.150 nan 0.000 0.443 36 L N -0.630 120.590 121.223 -0.005 0.000 2.017 36 L HA -0.164 4.183 4.340 0.011 0.000 0.208 36 L C 2.513 179.373 176.870 -0.016 0.000 1.073 36 L CA 1.166 55.994 54.840 -0.019 0.000 0.745 36 L CB -0.533 41.508 42.059 -0.029 0.000 0.894 36 L HN 0.235 nan 8.230 nan 0.000 0.432 37 V N -0.052 119.852 119.914 -0.016 0.000 2.407 37 V HA -0.264 3.863 4.120 0.011 0.000 0.248 37 V C 2.673 178.763 176.094 -0.008 0.000 1.055 37 V CA 1.665 63.958 62.300 -0.012 0.000 1.049 37 V CB -0.786 31.028 31.823 -0.014 0.000 0.662 37 V HN 0.484 nan 8.190 nan 0.000 0.455 38 A N 0.348 123.163 122.820 -0.009 0.000 2.015 38 A HA -0.034 4.292 4.320 0.011 0.000 0.219 38 A C 2.233 179.819 177.584 0.004 0.000 1.163 38 A CA 1.658 53.693 52.037 -0.003 0.000 0.646 38 A CB -0.743 18.255 19.000 -0.003 0.000 0.806 38 A HN 0.554 nan 8.150 nan 0.000 0.448 39 G N -2.187 106.616 108.800 0.004 0.000 2.985 39 G HA2 0.373 4.340 3.960 0.011 0.000 0.209 39 G HA3 0.373 4.340 3.960 0.011 0.000 0.209 39 G C 1.057 175.963 174.900 0.010 0.000 1.165 39 G CA 0.500 45.605 45.100 0.009 0.000 0.776 39 G HN 1.616 nan 8.290 nan 0.000 0.541 40 G N -1.393 107.411 108.800 0.006 0.000 2.144 40 G HA2 -0.189 3.778 3.960 0.011 0.000 0.218 40 G HA3 -0.189 3.778 3.960 0.011 0.000 0.218 40 G C -0.053 174.850 174.900 0.005 0.000 0.988 40 G CA 0.033 45.139 45.100 0.010 0.000 0.659 40 G HN 0.715 nan 8.290 nan 0.000 0.522 41 V N 0.974 120.884 119.914 -0.007 0.000 2.357 41 V HA 0.569 4.695 4.120 0.011 0.000 0.284 41 V C 1.131 177.217 176.094 -0.014 0.000 1.018 41 V CA 0.130 62.420 62.300 -0.017 0.000 0.841 41 V CB 1.328 33.123 31.823 -0.046 0.000 0.991 41 V HN 0.581 nan 8.190 nan 0.000 0.437 42 R N 3.917 124.412 120.500 -0.007 0.000 2.344 42 R HA 0.301 4.647 4.340 0.011 0.000 0.209 42 R C -0.237 176.074 176.300 0.019 0.000 0.886 42 R CA 0.012 56.114 56.100 0.002 0.000 1.040 42 R CB 0.522 30.823 30.300 0.003 0.000 1.114 42 R HN 0.420 nan 8.270 nan 0.000 0.547 43 V N 3.221 123.142 119.914 0.012 0.000 2.385 43 V HA 0.324 4.451 4.120 0.011 0.000 0.269 43 V C -0.357 175.792 176.094 0.092 0.000 1.043 43 V CA -0.469 61.859 62.300 0.047 0.000 0.906 43 V CB 1.350 33.133 31.823 -0.067 0.000 0.995 43 V HN 0.200 nan 8.190 nan 0.000 0.467 44 L N 4.758 126.086 121.223 0.175 0.000 2.319 44 L HA 0.509 4.856 4.340 0.011 0.000 0.281 44 L C -0.028 176.936 176.870 0.157 0.000 1.005 44 L CA -0.516 54.388 54.840 0.107 0.000 0.828 44 L CB 1.582 43.663 42.059 0.037 0.000 1.227 44 L HN 0.541 nan 8.230 nan 0.000 0.415 45 N N 3.487 122.261 118.700 0.124 0.000 2.558 45 N HA 0.171 4.917 4.740 0.011 0.000 0.233 45 N C -0.912 174.586 175.510 -0.021 0.000 1.038 45 N CA -0.299 52.804 53.050 0.088 0.000 0.934 45 N CB 1.079 39.636 38.487 0.117 0.000 1.175 45 N HN 0.276 nan 8.380 nan 0.000 0.512 46 V N 3.673 123.536 119.914 -0.085 0.000 2.372 46 V HA 0.170 4.297 4.120 0.011 0.000 0.261 46 V C 0.824 176.865 176.094 -0.089 0.000 1.055 46 V CA -0.629 61.623 62.300 -0.081 0.000 0.930 46 V CB 0.037 31.804 31.823 -0.094 0.000 1.031 46 V HN 0.737 nan 8.190 nan 0.000 0.479 47 T N 3.419 117.934 114.554 -0.065 0.000 2.907 47 T HA 0.428 4.785 4.350 0.011 0.000 0.298 47 T C 0.196 174.857 174.700 -0.064 0.000 1.017 47 T CA -0.641 61.418 62.100 -0.069 0.000 1.118 47 T CB 0.726 69.558 68.868 -0.059 0.000 0.948 47 T HN 0.373 nan 8.240 nan 0.000 0.531 48 L N 3.098 124.279 121.223 -0.070 0.000 2.533 48 L HA 0.259 4.605 4.340 0.011 0.000 0.239 48 L C 1.674 178.517 176.870 -0.045 0.000 1.376 48 L CA -0.084 54.721 54.840 -0.059 0.000 1.240 48 L CB -0.602 41.418 42.059 -0.064 0.000 1.487 48 L HN 0.719 nan 8.230 nan 0.000 0.419 49 R N -0.629 119.849 120.500 -0.037 0.000 2.476 49 R HA 0.134 4.480 4.340 0.011 0.000 0.276 49 R C 0.344 176.633 176.300 -0.019 0.000 0.941 49 R CA 0.122 56.206 56.100 -0.025 0.000 1.088 49 R CB 0.954 31.242 30.300 -0.020 0.000 1.216 49 R HN 0.430 nan 8.270 nan 0.000 0.533 50 T N -3.442 111.099 114.554 -0.022 0.000 2.896 50 T HA 0.277 4.634 4.350 0.011 0.000 0.297 50 T C 0.681 175.367 174.700 -0.023 0.000 1.108 50 T CA -0.918 61.171 62.100 -0.019 0.000 1.004 50 T CB 2.383 71.242 68.868 -0.015 0.000 1.159 50 T HN -0.091 nan 8.240 nan 0.000 0.499 51 E N -0.185 120.002 120.200 -0.022 0.000 2.153 51 E HA -0.092 4.265 4.350 0.011 0.000 0.194 51 E C 1.893 178.476 176.600 -0.028 0.000 0.988 51 E CA 1.523 57.908 56.400 -0.024 0.000 0.811 51 E CB -0.257 29.431 29.700 -0.021 0.000 0.746 51 E HN 0.810 nan 8.360 nan 0.000 0.466 52 C N -0.568 118.714 119.300 -0.029 0.000 2.613 52 C HA 0.524 4.991 4.460 0.011 0.000 0.273 52 C C 2.459 177.427 174.990 -0.036 0.000 1.304 52 C CA -0.241 58.757 59.018 -0.032 0.000 1.702 52 C CB -0.660 27.060 27.740 -0.033 0.000 1.792 52 C HN 0.290 nan 8.230 nan 0.000 0.588 53 A N 1.722 124.520 122.820 -0.038 0.000 1.883 53 A HA -0.042 4.285 4.320 0.011 0.000 0.217 53 A C 2.361 179.911 177.584 -0.056 0.000 1.186 53 A CA 2.412 54.422 52.037 -0.046 0.000 0.624 53 A CB -0.864 18.106 19.000 -0.051 0.000 0.822 53 A HN 0.517 nan 8.150 nan 0.000 0.444 54 V N 0.565 120.446 119.914 -0.055 0.000 2.358 54 V HA -0.213 3.914 4.120 0.011 0.000 0.246 54 V C 2.067 178.128 176.094 -0.055 0.000 1.047 54 V CA 2.185 64.448 62.300 -0.061 0.000 1.035 54 V CB -0.807 30.982 31.823 -0.056 0.000 0.658 54 V HN 0.486 nan 8.190 nan 0.000 0.452 55 D N 0.453 120.825 120.400 -0.046 0.000 2.178 55 D HA -0.107 4.540 4.640 0.011 0.000 0.201 55 D C 2.191 178.465 176.300 -0.043 0.000 0.980 55 D CA 1.513 55.488 54.000 -0.042 0.000 0.842 55 D CB -0.185 40.593 40.800 -0.037 0.000 0.948 55 D HN 0.457 nan 8.370 nan 0.000 0.472 56 A N 0.562 123.356 122.820 -0.043 0.000 1.898 56 A HA -0.103 4.224 4.320 0.011 0.000 0.216 56 A C 2.346 179.899 177.584 -0.051 0.000 1.181 56 A CA 0.699 52.712 52.037 -0.040 0.000 0.620 56 A CB -0.582 18.398 19.000 -0.034 0.000 0.819 56 A HN 0.172 nan 8.150 nan 0.000 0.442 57 I N -1.087 119.443 120.570 -0.066 0.000 2.179 57 I HA -0.255 3.922 4.170 0.011 0.000 0.242 57 I C 2.725 178.799 176.117 -0.071 0.000 1.088 57 I CA 1.666 62.915 61.300 -0.085 0.000 1.357 57 I CB -0.311 37.622 38.000 -0.113 0.000 1.051 57 I HN 0.332 nan 8.210 nan 0.000 0.409 58 R N 0.918 121.381 120.500 -0.061 0.000 2.091 58 R HA -0.199 4.148 4.340 0.011 0.000 0.238 58 R C 2.376 178.650 176.300 -0.044 0.000 1.136 58 R CA 1.688 57.757 56.100 -0.051 0.000 0.959 58 R CB -0.259 30.014 30.300 -0.045 0.000 0.856 58 R HN 0.389 nan 8.270 nan 0.000 0.437 59 A N 0.837 123.632 122.820 -0.041 0.000 1.877 59 A HA -0.139 4.188 4.320 0.011 0.000 0.216 59 A C 2.138 179.701 177.584 -0.036 0.000 1.186 59 A CA 1.397 53.413 52.037 -0.036 0.000 0.620 59 A CB -0.490 18.490 19.000 -0.032 0.000 0.822 59 A HN 0.336 nan 8.150 nan 0.000 0.443 60 I N -0.201 120.345 120.570 -0.039 0.000 2.286 60 I HA -0.265 3.911 4.170 0.011 0.000 0.248 60 I C 2.941 179.036 176.117 -0.037 0.000 1.115 60 I CA 0.946 62.223 61.300 -0.038 0.000 1.392 60 I CB -0.307 37.669 38.000 -0.040 0.000 1.065 60 I HN 0.362 nan 8.210 nan 0.000 0.418 61 A N 0.914 123.709 122.820 -0.043 0.000 1.902 61 A HA -0.227 4.100 4.320 0.011 0.000 0.217 61 A C 2.327 179.892 177.584 -0.031 0.000 1.181 61 A CA 1.708 53.722 52.037 -0.039 0.000 0.623 61 A CB -0.386 18.586 19.000 -0.048 0.000 0.818 61 A HN 0.335 nan 8.150 nan 0.000 0.443 62 K N -0.566 119.815 120.400 -0.031 0.000 2.031 62 K HA -0.073 4.254 4.320 0.011 0.000 0.205 62 K C 1.829 178.414 176.600 -0.025 0.000 1.049 62 K CA 1.514 57.785 56.287 -0.027 0.000 0.939 62 K CB -0.127 32.357 32.500 -0.027 0.000 0.717 62 K HN 0.586 nan 8.250 nan 0.000 0.438 63 E N 0.218 120.401 120.200 -0.028 0.000 2.385 63 E HA -0.005 4.352 4.350 0.011 0.000 0.194 63 E C -0.162 176.420 176.600 -0.030 0.000 1.013 63 E CA 0.418 56.800 56.400 -0.029 0.000 0.866 63 E CB 0.764 30.444 29.700 -0.033 0.000 0.832 63 E HN -0.034 nan 8.360 nan 0.000 0.500 64 V N 2.701 122.598 119.914 -0.028 0.000 2.405 64 V HA 0.100 4.226 4.120 0.011 0.000 0.253 64 V C -1.960 174.122 176.094 -0.019 0.000 0.963 64 V CA -0.818 61.466 62.300 -0.026 0.000 1.003 64 V CB 1.011 32.816 31.823 -0.030 0.000 1.251 64 V HN 0.029 nan 8.190 nan 0.000 0.520 65 P HA -0.095 nan 4.420 nan 0.000 0.226 65 P C 0.861 178.157 177.300 -0.006 0.000 1.153 65 P CA 0.987 64.080 63.100 -0.011 0.000 0.777 65 P CB 0.533 32.226 31.700 -0.011 0.000 0.794 66 E N 0.281 120.477 120.200 -0.007 0.000 2.427 66 E HA 0.137 4.493 4.350 0.011 0.000 0.196 66 E C 1.098 177.699 176.600 0.002 0.000 1.028 66 E CA 0.143 56.542 56.400 -0.002 0.000 0.864 66 E CB -0.655 29.042 29.700 -0.005 0.000 0.813 66 E HN 0.221 nan 8.360 nan 0.000 0.514 67 A N 1.587 124.407 122.820 0.001 0.000 2.401 67 A HA 0.320 4.647 4.320 0.011 0.000 0.259 67 A C -0.178 177.424 177.584 0.029 0.000 1.103 67 A CA -0.471 51.573 52.037 0.011 0.000 0.789 67 A CB 0.256 19.257 19.000 0.001 0.000 1.035 67 A HN 0.097 nan 8.150 nan 0.000 0.491 68 I N 3.797 124.403 120.570 0.061 0.000 2.287 68 I HA 0.182 4.358 4.170 0.011 0.000 0.290 68 I C 0.129 176.364 176.117 0.197 0.000 1.069 68 I CA -0.091 61.279 61.300 0.117 0.000 1.237 68 I CB 0.374 38.443 38.000 0.115 0.000 1.418 68 I HN 0.321 nan 8.210 nan 0.000 0.481 69 V N 6.705 126.665 119.914 0.077 0.000 2.427 69 V HA 0.906 5.033 4.120 0.011 0.000 0.286 69 V C 0.309 176.189 176.094 -0.355 0.000 1.034 69 V CA 0.013 62.281 62.300 -0.052 0.000 0.893 69 V CB 1.486 33.261 31.823 -0.080 0.000 0.982 69 V HN 0.883 nan 8.190 nan 0.000 0.452 70 G N 4.193 112.536 108.800 -0.762 0.000 2.733 70 G HA2 0.805 4.771 3.960 0.011 0.000 0.288 70 G HA3 0.805 4.771 3.960 0.011 0.000 0.288 70 G C -1.156 173.278 174.900 -0.776 0.000 1.373 70 G CA -0.338 43.837 45.100 -1.542 0.000 0.895 70 G HN 1.245 nan 8.290 nan 0.000 0.479 71 A N -0.807 121.631 122.820 -0.637 0.000 2.304 71 A HA 0.883 5.210 4.320 0.011 0.000 0.323 71 A C 0.435 177.886 177.584 -0.223 0.000 1.195 71 A CA 0.112 51.958 52.037 -0.319 0.000 0.826 71 A CB 1.237 20.093 19.000 -0.239 0.000 1.184 71 A HN 1.489 nan 8.150 nan 0.000 0.496 72 G N -0.392 108.323 108.800 -0.141 0.000 2.667 72 G HA2 0.530 4.496 3.960 0.011 0.000 0.310 72 G HA3 0.530 4.496 3.960 0.011 0.000 0.310 72 G C 0.129 174.966 174.900 -0.104 0.000 1.259 72 G CA 0.086 45.127 45.100 -0.099 0.000 1.019 72 G HN 1.481 nan 8.290 nan 0.000 0.496 73 T N -1.649 112.835 114.554 -0.117 0.000 4.096 73 T HA -0.213 4.144 4.350 0.011 0.000 0.343 73 T C 0.320 174.970 174.700 -0.083 0.000 0.756 73 T CA 0.625 62.660 62.100 -0.109 0.000 1.914 73 T CB -1.868 66.944 68.868 -0.094 0.000 1.873 73 T HN 0.656 nan 8.240 nan 0.000 0.850 74 V N 1.664 121.528 119.914 -0.083 0.000 2.427 74 V HA 0.254 4.381 4.120 0.011 0.000 0.268 74 V C 1.418 177.480 176.094 -0.053 0.000 1.046 74 V CA -0.038 62.220 62.300 -0.070 0.000 0.970 74 V CB 1.136 32.913 31.823 -0.078 0.000 1.001 74 V HN 0.541 nan 8.190 nan 0.000 0.476 75 L N 4.318 125.515 121.223 -0.043 0.000 2.638 75 L HA 0.334 4.681 4.340 0.011 0.000 0.232 75 L C 0.397 177.253 176.870 -0.023 0.000 1.099 75 L CA 0.083 54.904 54.840 -0.031 0.000 0.883 75 L CB 0.106 42.149 42.059 -0.026 0.000 1.136 75 L HN 0.877 nan 8.230 nan 0.000 0.492 76 N N -3.208 115.477 118.700 -0.025 0.000 2.927 76 N HA 0.288 5.035 4.740 0.011 0.000 0.248 76 N C -2.629 172.870 175.510 -0.018 0.000 1.443 76 N CA -1.488 51.551 53.050 -0.019 0.000 0.870 76 N CB 0.708 39.186 38.487 -0.014 0.000 1.444 76 N HN -0.409 nan 8.380 nan 0.000 0.519 77 P HA -0.212 nan 4.420 nan 0.000 0.216 77 P C 1.192 178.486 177.300 -0.011 0.000 1.150 77 P CA 1.494 64.591 63.100 -0.006 0.000 0.837 77 P CB 0.282 31.985 31.700 0.004 0.000 0.786 78 Q N -0.136 119.657 119.800 -0.012 0.000 2.061 78 Q HA -0.252 4.095 4.340 0.011 0.000 0.204 78 Q C 2.238 178.223 176.000 -0.024 0.000 0.984 78 Q CA 1.698 57.492 55.803 -0.015 0.000 0.846 78 Q CB -0.376 28.355 28.738 -0.013 0.000 0.902 78 Q HN 0.295 nan 8.270 nan 0.000 0.421 79 Q N -0.164 119.618 119.800 -0.029 0.000 2.119 79 Q HA -0.145 4.201 4.340 0.011 0.000 0.201 79 Q C 2.199 178.169 176.000 -0.050 0.000 0.972 79 Q CA 1.098 56.877 55.803 -0.041 0.000 0.847 79 Q CB -0.092 28.619 28.738 -0.044 0.000 0.903 79 Q HN 0.355 nan 8.270 nan 0.000 0.433 80 L N 0.847 122.043 121.223 -0.045 0.000 2.012 80 L HA -0.164 4.183 4.340 0.011 0.000 0.210 80 L C 2.181 179.022 176.870 -0.049 0.000 1.073 80 L CA 2.181 56.989 54.840 -0.053 0.000 0.748 80 L CB -0.779 41.257 42.059 -0.038 0.000 0.891 80 L HN 0.119 nan 8.230 nan 0.000 0.431 81 A N -0.954 121.847 122.820 -0.031 0.000 1.902 81 A HA -0.270 4.057 4.320 0.011 0.000 0.217 81 A C 2.327 179.890 177.584 -0.036 0.000 1.181 81 A CA 1.782 53.803 52.037 -0.026 0.000 0.623 81 A CB -0.771 18.220 19.000 -0.014 0.000 0.818 81 A HN 0.640 nan 8.150 nan 0.000 0.443 82 E N 0.077 120.253 120.200 -0.039 0.000 2.058 82 E HA -0.175 4.182 4.350 0.011 0.000 0.194 82 E C 1.996 178.561 176.600 -0.059 0.000 0.997 82 E CA 2.099 58.473 56.400 -0.044 0.000 0.801 82 E CB -0.215 29.459 29.700 -0.042 0.000 0.746 82 E HN 0.565 nan 8.360 nan 0.000 0.450 83 V N -1.544 118.325 119.914 -0.075 0.000 2.667 83 V HA -0.110 4.017 4.120 0.011 0.000 0.252 83 V C 2.118 178.149 176.094 -0.104 0.000 1.065 83 V CA 1.849 64.089 62.300 -0.100 0.000 1.083 83 V CB -0.752 30.993 31.823 -0.131 0.000 0.692 83 V HN 0.134 nan 8.190 nan 0.000 0.468 84 T N 0.323 114.824 114.554 -0.088 0.000 2.708 84 T HA -0.164 4.193 4.350 0.011 0.000 0.266 84 T C 1.906 176.570 174.700 -0.061 0.000 1.037 84 T CA 1.890 63.943 62.100 -0.079 0.000 1.146 84 T CB -0.366 68.466 68.868 -0.059 0.000 0.865 84 T HN 0.635 nan 8.240 nan 0.000 0.435 85 E N 1.350 121.521 120.200 -0.049 0.000 2.150 85 E HA -0.053 4.304 4.350 0.011 0.000 0.193 85 E C 2.206 178.779 176.600 -0.045 0.000 0.985 85 E CA 1.016 57.392 56.400 -0.039 0.000 0.814 85 E CB -0.202 29.479 29.700 -0.032 0.000 0.752 85 E HN 0.463 nan 8.360 nan 0.000 0.466 86 A N -0.214 122.572 122.820 -0.056 0.000 2.209 86 A HA 0.149 4.476 4.320 0.011 0.000 0.212 86 A C 1.669 179.213 177.584 -0.066 0.000 1.158 86 A CA 1.333 53.334 52.037 -0.059 0.000 0.742 86 A CB -0.284 18.676 19.000 -0.067 0.000 0.790 86 A HN 0.417 nan 8.150 nan 0.000 0.472 87 G N -2.390 106.367 108.800 -0.072 0.000 2.163 87 G HA2 0.164 4.131 3.960 0.011 0.000 0.213 87 G HA3 0.164 4.131 3.960 0.011 0.000 0.213 87 G C 0.392 175.229 174.900 -0.104 0.000 0.991 87 G CA 0.095 45.151 45.100 -0.074 0.000 0.653 87 G HN 1.559 nan 8.290 nan 0.000 0.518 88 A N -0.036 122.699 122.820 -0.143 0.000 2.540 88 A HA 0.504 4.831 4.320 0.011 0.000 0.239 88 A C 1.182 178.652 177.584 -0.190 0.000 1.061 88 A CA 1.370 53.272 52.037 -0.224 0.000 0.758 88 A CB 0.195 19.028 19.000 -0.278 0.000 0.991 88 A HN 0.565 nan 8.150 nan 0.000 0.502 89 Q N 0.249 119.932 119.800 -0.196 0.000 2.392 89 Q HA 0.290 4.636 4.340 0.011 0.000 0.203 89 Q C -0.678 175.337 176.000 0.025 0.000 0.917 89 Q CA 0.478 56.251 55.803 -0.051 0.000 0.939 89 Q CB 0.173 28.950 28.738 0.066 0.000 1.063 89 Q HN 0.836 nan 8.270 nan 0.000 0.516 90 F N -3.062 116.790 119.950 -0.163 0.000 2.773 90 F HA 0.765 5.299 4.527 0.011 0.000 0.314 90 F C -1.941 173.746 175.800 -0.190 0.000 1.160 90 F CA -1.730 56.137 58.000 -0.221 0.000 0.920 90 F CB 0.623 39.504 39.000 -0.199 0.000 1.323 90 F HN -0.295 nan 8.300 nan 0.000 0.457 91 A N 1.782 124.573 122.820 -0.048 0.000 2.414 91 A HA 0.878 5.205 4.320 0.011 0.000 0.306 91 A C -1.504 176.109 177.584 0.048 0.000 1.054 91 A CA -0.813 51.162 52.037 -0.104 0.000 0.724 91 A CB 1.320 20.237 19.000 -0.139 0.000 1.267 91 A HN 0.799 nan 8.150 nan 0.000 0.418 92 I N 1.659 122.246 120.570 0.027 0.000 2.569 92 I HA 0.507 4.683 4.170 0.011 0.000 0.296 92 I C 0.210 176.304 176.117 -0.039 0.000 1.028 92 I CA -0.469 60.850 61.300 0.032 0.000 1.082 92 I CB 2.506 40.555 38.000 0.082 0.000 1.264 92 I HN 0.770 nan 8.210 nan 0.000 0.429 93 S N 4.981 120.658 115.700 -0.039 0.000 2.542 93 S HA 0.563 5.040 4.470 0.011 0.000 0.293 93 S C -2.310 172.232 174.600 -0.097 0.000 1.089 93 S CA -1.364 56.798 58.200 -0.063 0.000 0.961 93 S CB 2.216 65.400 63.200 -0.028 0.000 1.062 93 S HN 0.381 nan 8.310 nan 0.000 0.483 94 P HA 0.220 nan 4.420 nan 0.000 0.225 94 P C 0.685 177.999 177.300 0.022 0.000 1.156 94 P CA 0.889 63.834 63.100 -0.260 0.000 0.787 94 P CB -0.122 31.384 31.700 -0.323 0.000 0.802 95 G N -0.740 108.084 108.800 0.040 0.000 2.749 95 G HA2 0.588 4.554 3.960 0.011 0.000 0.300 95 G HA3 0.588 4.554 3.960 0.011 0.000 0.300 95 G C -1.918 173.019 174.900 0.061 0.000 1.352 95 G CA -0.598 44.551 45.100 0.082 0.000 0.789 95 G HN 0.120 nan 8.290 nan 0.000 0.509 96 L N -1.562 119.698 121.223 0.062 0.000 2.350 96 L HA 0.987 5.333 4.340 0.011 0.000 0.260 96 L C 0.058 176.934 176.870 0.010 0.000 1.015 96 L CA -0.973 53.890 54.840 0.039 0.000 0.821 96 L CB 1.558 43.662 42.059 0.074 0.000 1.370 96 L HN 0.921 nan 8.230 nan 0.000 0.416 97 T N -3.568 110.971 114.554 -0.025 0.000 2.864 97 T HA 0.489 4.846 4.350 0.011 0.000 0.299 97 T C 0.388 175.026 174.700 -0.102 0.000 1.166 97 T CA -0.537 61.542 62.100 -0.035 0.000 1.007 97 T CB 1.766 70.623 68.868 -0.019 0.000 1.219 97 T HN 0.730 nan 8.240 nan 0.000 0.506 98 E N 0.541 120.692 120.200 -0.082 0.000 2.077 98 E HA -0.044 4.313 4.350 0.011 0.000 0.193 98 E C -0.929 175.595 176.600 -0.126 0.000 0.989 98 E CA 1.222 57.533 56.400 -0.147 0.000 0.800 98 E CB -1.040 28.688 29.700 0.047 0.000 0.746 98 E HN 0.537 nan 8.360 nan 0.000 0.452 99 P HA -0.151 nan 4.420 nan 0.000 0.217 99 P C 1.525 178.803 177.300 -0.036 0.000 1.150 99 P CA 0.812 63.902 63.100 -0.017 0.000 0.832 99 P CB 0.034 31.734 31.700 -0.000 0.000 0.787 100 L N -1.128 120.060 121.223 -0.057 0.000 2.072 100 L HA -0.070 4.276 4.340 0.011 0.000 0.205 100 L C 2.162 178.991 176.870 -0.068 0.000 1.079 100 L CA 1.653 56.465 54.840 -0.047 0.000 0.752 100 L CB -1.292 40.743 42.059 -0.039 0.000 0.906 100 L HN -0.156 nan 8.230 nan 0.000 0.436 101 L N -0.273 120.840 121.223 -0.182 0.000 2.046 101 L HA -0.246 4.101 4.340 0.011 0.000 0.208 101 L C 2.682 179.461 176.870 -0.153 0.000 1.077 101 L CA 1.849 56.522 54.840 -0.279 0.000 0.747 101 L CB -0.653 40.934 42.059 -0.787 0.000 0.896 101 L HN 0.335 nan 8.230 nan 0.000 0.432 102 K N 0.318 120.641 120.400 -0.129 0.000 2.026 102 K HA -0.203 4.124 4.320 0.011 0.000 0.208 102 K C 2.152 178.816 176.600 0.106 0.000 1.048 102 K CA 1.442 57.804 56.287 0.125 0.000 0.929 102 K CB -0.130 32.470 32.500 0.166 0.000 0.713 102 K HN 0.257 nan 8.250 nan 0.000 0.439 103 A N 1.076 123.935 122.820 0.063 0.000 1.902 103 A HA -0.120 4.207 4.320 0.011 0.000 0.217 103 A C 2.344 179.999 177.584 0.118 0.000 1.181 103 A CA 1.948 54.029 52.037 0.073 0.000 0.623 103 A CB -0.886 18.139 19.000 0.040 0.000 0.818 103 A HN 0.514 nan 8.150 nan 0.000 0.443 104 A N -0.178 122.724 122.820 0.136 0.000 1.883 104 A HA -0.147 4.180 4.320 0.011 0.000 0.217 104 A C 2.440 180.312 177.584 0.480 0.000 1.186 104 A CA 2.707 54.894 52.037 0.251 0.000 0.624 104 A CB -1.523 17.621 19.000 0.240 0.000 0.822 104 A HN 0.845 nan 8.150 nan 0.000 0.444 105 T N -2.279 112.474 114.554 0.333 0.000 3.007 105 T HA -0.041 4.316 4.350 0.011 0.000 0.270 105 T C 1.366 176.130 174.700 0.106 0.000 1.107 105 T CA 1.469 63.661 62.100 0.154 0.000 1.118 105 T CB -0.271 68.618 68.868 0.035 0.000 0.889 105 T HN 0.634 nan 8.240 nan 0.000 0.506 106 E N 0.884 121.175 120.200 0.152 0.000 2.371 106 E HA 0.235 4.592 4.350 0.011 0.000 0.194 106 E C 1.385 178.073 176.600 0.147 0.000 1.012 106 E CA 0.134 56.601 56.400 0.112 0.000 0.860 106 E CB 0.074 29.828 29.700 0.089 0.000 0.811 106 E HN 0.684 nan 8.360 nan 0.000 0.502 107 G N 0.087 109.026 108.800 0.231 0.000 2.568 107 G HA2 0.153 4.120 3.960 0.011 0.000 0.293 107 G HA3 0.153 4.120 3.960 0.011 0.000 0.293 107 G C 0.763 175.840 174.900 0.296 0.000 1.347 107 G CA 0.049 45.268 45.100 0.200 0.000 1.039 107 G HN 0.112 nan 8.290 nan 0.000 0.523 108 T N -2.243 112.406 114.554 0.158 0.000 3.060 108 T HA 0.268 4.625 4.350 0.011 0.000 0.249 108 T C 0.933 175.646 174.700 0.021 0.000 1.079 108 T CA 0.286 62.478 62.100 0.154 0.000 1.013 108 T CB -0.517 68.394 68.868 0.071 0.000 0.975 108 T HN 0.599 nan 8.240 nan 0.000 0.518 109 I N -1.112 119.322 120.570 -0.226 0.000 2.646 109 I HA 0.682 4.858 4.170 0.011 0.000 0.299 109 I C -3.083 172.323 176.117 -1.185 0.000 1.036 109 I CA -3.404 57.610 61.300 -0.476 0.000 1.074 109 I CB 2.236 40.075 38.000 -0.267 0.000 1.258 109 I HN -0.319 nan 8.210 nan 0.000 0.430 110 P HA 0.169 nan 4.420 nan 0.000 0.275 110 P C -0.996 175.746 177.300 -0.930 0.000 1.227 110 P CA -0.219 61.823 63.100 -1.762 0.000 0.781 110 P CB 1.548 32.802 31.700 -0.743 0.000 0.906 111 L N 4.376 125.087 121.223 -0.853 0.000 2.282 111 L HA 0.448 4.795 4.340 0.011 0.000 0.288 111 L C -0.628 176.142 176.870 -0.167 0.000 1.033 111 L CA -0.466 54.206 54.840 -0.279 0.000 0.807 111 L CB 0.663 42.665 42.059 -0.096 0.000 1.209 111 L HN 0.167 nan 8.230 nan 0.000 0.423 112 I N 8.072 128.584 120.570 -0.097 0.000 2.388 112 I HA 0.411 4.588 4.170 0.011 0.000 0.281 112 I C -2.208 173.907 176.117 -0.004 0.000 1.046 112 I CA -1.405 59.844 61.300 -0.085 0.000 1.187 112 I CB 1.085 39.037 38.000 -0.080 0.000 1.351 112 I HN 0.504 nan 8.210 nan 0.000 0.472 113 P HA 0.300 nan 4.420 nan 0.000 0.290 113 P C 0.048 177.496 177.300 0.247 0.000 1.275 113 P CA -0.399 62.771 63.100 0.117 0.000 0.841 113 P CB 1.532 33.313 31.700 0.136 0.000 1.042 114 G N 2.220 111.134 108.800 0.189 0.000 2.432 114 G HA2 0.504 4.470 3.960 0.011 0.000 0.257 114 G HA3 0.504 4.470 3.960 0.011 0.000 0.257 114 G C -0.212 174.841 174.900 0.257 0.000 1.238 114 G CA -0.355 44.895 45.100 0.249 0.000 0.838 114 G HN 0.582 nan 8.290 nan 0.000 0.547 115 I N -1.535 119.201 120.570 0.276 0.000 2.934 115 I HA 0.692 4.869 4.170 0.011 0.000 0.306 115 I C 0.323 176.474 176.117 0.056 0.000 1.110 115 I CA -0.820 60.577 61.300 0.161 0.000 1.019 115 I CB 2.199 40.264 38.000 0.109 0.000 1.227 115 I HN 0.219 nan 8.210 nan 0.000 0.434 116 S N 0.316 116.004 115.700 -0.020 0.000 2.554 116 S HA 0.229 4.706 4.470 0.011 0.000 0.227 116 S C 0.594 175.181 174.600 -0.021 0.000 1.050 116 S CA 0.590 58.700 58.200 -0.151 0.000 0.927 116 S CB 0.195 63.307 63.200 -0.145 0.000 0.859 116 S HN 0.961 nan 8.310 nan 0.000 0.494 117 T N -0.969 113.601 114.554 0.026 0.000 2.901 117 T HA 0.503 4.860 4.350 0.011 0.000 0.293 117 T C 1.251 175.965 174.700 0.023 0.000 1.084 117 T CA -0.235 61.890 62.100 0.042 0.000 1.008 117 T CB 1.445 70.328 68.868 0.024 0.000 1.170 117 T HN -0.012 nan 8.240 nan 0.000 0.509 118 V N -0.250 119.687 119.914 0.039 0.000 2.490 118 V HA -0.047 4.080 4.120 0.011 0.000 0.250 118 V C 2.362 178.443 176.094 -0.022 0.000 1.061 118 V CA 1.881 64.181 62.300 0.001 0.000 1.064 118 V CB -1.637 30.279 31.823 0.155 0.000 0.670 118 V HN 0.846 nan 8.190 nan 0.000 0.461 119 S N 0.399 116.112 115.700 0.022 0.000 2.383 119 S HA -0.159 4.318 4.470 0.011 0.000 0.227 119 S C 1.895 176.494 174.600 -0.002 0.000 1.026 119 S CA 1.843 60.059 58.200 0.027 0.000 0.981 119 S CB -0.332 62.891 63.200 0.039 0.000 0.818 119 S HN 0.789 nan 8.310 nan 0.000 0.472 120 E N 0.745 120.935 120.200 -0.016 0.000 2.072 120 E HA -0.115 4.242 4.350 0.011 0.000 0.191 120 E C 2.061 178.601 176.600 -0.101 0.000 0.985 120 E CA 0.799 57.188 56.400 -0.019 0.000 0.801 120 E CB -0.230 29.472 29.700 0.003 0.000 0.750 120 E HN 0.250 nan 8.360 nan 0.000 0.452 121 L N 0.719 121.804 121.223 -0.231 0.000 2.012 121 L HA -0.193 4.154 4.340 0.011 0.000 0.210 121 L C 2.132 178.777 176.870 -0.375 0.000 1.073 121 L CA 1.789 56.307 54.840 -0.537 0.000 0.748 121 L CB -0.305 41.381 42.059 -0.620 0.000 0.891 121 L HN 0.154 nan 8.230 nan 0.000 0.431 122 M N -1.533 117.945 119.600 -0.203 0.000 2.149 122 M HA -0.213 4.273 4.480 0.011 0.000 0.261 122 M C 2.118 178.452 176.300 0.056 0.000 1.064 122 M CA 1.625 56.907 55.300 -0.030 0.000 1.102 122 M CB -0.513 32.124 32.600 0.061 0.000 1.369 122 M HN 0.385 nan 8.290 nan 0.000 0.408 123 L N 0.505 121.768 121.223 0.066 0.000 2.017 123 L HA -0.033 4.313 4.340 0.011 0.000 0.208 123 L C 2.346 179.372 176.870 0.260 0.000 1.073 123 L CA 2.173 57.108 54.840 0.159 0.000 0.745 123 L CB -1.310 40.823 42.059 0.124 0.000 0.894 123 L HN 0.248 nan 8.230 nan 0.000 0.432 124 G N -0.798 108.134 108.800 0.219 0.000 2.418 124 G HA2 -0.289 3.677 3.960 0.011 0.000 0.217 124 G HA3 -0.289 3.677 3.960 0.011 0.000 0.217 124 G C 1.544 176.711 174.900 0.445 0.000 1.158 124 G CA 1.053 46.402 45.100 0.415 0.000 0.771 124 G HN 0.434 nan 8.290 nan 0.000 0.545 125 M N 0.561 120.355 119.600 0.324 0.000 2.296 125 M HA 0.006 4.493 4.480 0.011 0.000 0.265 125 M C 1.681 178.091 176.300 0.184 0.000 1.064 125 M CA 0.935 56.389 55.300 0.258 0.000 1.109 125 M CB -0.091 32.606 32.600 0.162 0.000 1.396 125 M HN 0.020 nan 8.290 nan 0.000 0.430 126 D N -0.457 120.052 120.400 0.182 0.000 2.264 126 D HA -0.113 4.534 4.640 0.011 0.000 0.208 126 D C 1.050 177.326 176.300 -0.040 0.000 0.966 126 D CA 1.251 55.294 54.000 0.073 0.000 0.864 126 D CB -0.098 40.741 40.800 0.066 0.000 0.933 126 D HN 0.403 nan 8.370 nan 0.000 0.499 127 Y N -0.525 119.812 120.300 0.061 0.000 2.461 127 Y HA 0.295 4.852 4.550 0.012 0.000 0.277 127 Y C 1.833 177.727 175.900 -0.010 0.000 1.182 127 Y CA 0.277 58.395 58.100 0.031 0.000 1.276 127 Y CB 0.548 39.040 38.460 0.054 0.000 1.087 127 Y HN 0.011 nan 8.280 nan 0.000 0.519 128 G N -0.147 108.715 108.800 0.102 0.000 2.157 128 G HA2 -0.265 3.701 3.960 0.011 0.000 0.248 128 G HA3 -0.265 3.701 3.960 0.011 0.000 0.248 128 G C -0.234 174.670 174.900 0.007 0.000 0.979 128 G CA -0.250 44.861 45.100 0.019 0.000 0.650 128 G HN 0.114 nan 8.290 nan 0.000 0.529 129 L N 0.229 121.495 121.223 0.073 0.000 2.395 129 L HA 0.614 4.961 4.340 0.011 0.000 0.269 129 L C 1.410 178.270 176.870 -0.016 0.000 1.133 129 L CA 0.857 55.667 54.840 -0.049 0.000 0.812 129 L CB 1.464 43.411 42.059 -0.187 0.000 1.125 129 L HN 0.397 nan 8.230 nan 0.000 0.452 130 K N -0.688 119.620 120.400 -0.154 0.000 2.521 130 K HA 0.364 4.691 4.320 0.011 0.000 0.213 130 K C -0.366 176.144 176.600 -0.151 0.000 1.223 130 K CA -0.284 55.998 56.287 -0.008 0.000 1.013 130 K CB 0.767 33.278 32.500 0.018 0.000 1.017 130 K HN 0.351 nan 8.250 nan 0.000 0.591 131 E N 0.859 120.792 120.200 -0.444 0.000 2.187 131 E HA 0.517 4.873 4.350 0.011 0.000 0.268 131 E C -1.498 174.683 176.600 -0.698 0.000 0.896 131 E CA -0.457 55.712 56.400 -0.384 0.000 0.766 131 E CB 1.272 30.849 29.700 -0.206 0.000 1.142 131 E HN 0.086 nan 8.360 nan 0.000 0.408 132 F N 0.669 120.521 119.950 -0.163 0.000 2.613 132 F HA 0.444 4.978 4.527 0.011 0.000 0.314 132 F C 0.139 176.051 175.800 0.188 0.000 1.075 132 F CA -1.166 56.838 58.000 0.008 0.000 0.945 132 F CB 1.677 40.681 39.000 0.006 0.000 1.310 132 F HN 0.125 nan 8.300 nan 0.000 0.467 133 K N 1.108 121.765 120.400 0.428 0.000 2.144 133 K HA 0.438 4.765 4.320 0.011 0.000 0.270 133 K C -1.617 175.337 176.600 0.589 0.000 1.005 133 K CA -0.318 56.216 56.287 0.412 0.000 0.932 133 K CB 0.786 33.428 32.500 0.237 0.000 1.021 133 K HN 0.536 nan 8.250 nan 0.000 0.462 134 F N 6.051 126.203 119.950 0.337 0.000 2.325 134 F HA 0.420 4.953 4.527 0.011 0.000 0.369 134 F C -1.745 174.166 175.800 0.185 0.000 1.095 134 F CA -0.994 57.115 58.000 0.182 0.000 1.082 134 F CB 0.362 39.331 39.000 -0.051 0.000 1.289 134 F HN 0.485 nan 8.300 nan 0.000 0.462 135 F N 8.077 127.889 119.950 -0.229 0.000 2.581 135 F HA 0.660 5.193 4.527 0.011 0.000 0.311 135 F C -2.900 172.755 175.800 -0.243 0.000 1.113 135 F CA -2.688 55.205 58.000 -0.178 0.000 0.935 135 F CB 2.038 41.014 39.000 -0.041 0.000 1.232 135 F HN 0.198 nan 8.300 nan 0.000 0.445 136 P HA 0.290 nan 4.420 nan 0.000 0.282 136 P C -0.173 176.791 177.300 -0.560 0.000 1.274 136 P CA -0.004 62.399 63.100 -1.161 0.000 0.770 136 P CB 1.358 32.406 31.700 -1.086 0.000 0.867 137 A N 4.427 127.056 122.820 -0.319 0.000 1.892 137 A HA -0.232 4.095 4.320 0.011 0.000 0.218 137 A C 1.974 179.564 177.584 0.010 0.000 1.188 137 A CA 1.531 53.498 52.037 -0.116 0.000 0.631 137 A CB -0.957 18.058 19.000 0.025 0.000 0.822 137 A HN 0.468 nan 8.150 nan 0.000 0.447 138 E N -0.298 119.905 120.200 0.004 0.000 2.077 138 E HA -0.134 4.222 4.350 0.011 0.000 0.193 138 E C 2.337 178.920 176.600 -0.029 0.000 0.989 138 E CA 1.236 57.670 56.400 0.056 0.000 0.800 138 E CB -0.569 29.156 29.700 0.042 0.000 0.746 138 E HN 0.588 nan 8.360 nan 0.000 0.452 139 A N 1.690 124.433 122.820 -0.129 0.000 2.019 139 A HA -0.154 4.173 4.320 0.011 0.000 0.219 139 A C 1.739 179.233 177.584 -0.151 0.000 1.164 139 A CA 1.147 53.096 52.037 -0.146 0.000 0.644 139 A CB -0.355 18.520 19.000 -0.207 0.000 0.805 139 A HN 0.105 nan 8.150 nan 0.000 0.449 140 N N -0.837 117.730 118.700 -0.222 0.000 2.515 140 N HA 0.123 4.870 4.740 0.011 0.000 0.185 140 N C 1.160 176.666 175.510 -0.007 0.000 1.109 140 N CA 1.179 54.084 53.050 -0.242 0.000 0.903 140 N CB 0.258 38.296 38.487 -0.748 0.000 0.969 140 N HN 0.668 nan 8.380 nan 0.000 0.450 141 G N -1.331 107.495 108.800 0.042 0.000 2.184 141 G HA2 -0.083 3.884 3.960 0.011 0.000 0.206 141 G HA3 -0.083 3.884 3.960 0.011 0.000 0.206 141 G C 0.641 175.630 174.900 0.148 0.000 0.995 141 G CA 0.209 45.365 45.100 0.092 0.000 0.651 141 G HN 0.719 nan 8.290 nan 0.000 0.511 142 G N -1.170 107.792 108.800 0.270 0.000 2.569 142 G HA2 -0.093 3.874 3.960 0.011 0.000 0.259 142 G HA3 -0.093 3.874 3.960 0.011 0.000 0.259 142 G C 1.187 176.158 174.900 0.118 0.000 1.263 142 G CA 1.271 46.540 45.100 0.282 0.000 0.928 142 G HN 1.290 nan 8.290 nan 0.000 0.572 143 V N 1.023 120.806 119.914 -0.219 0.000 2.324 143 V HA -0.218 3.909 4.120 0.011 0.000 0.250 143 V C 2.931 178.926 176.094 -0.164 0.000 1.060 143 V CA 3.147 65.249 62.300 -0.331 0.000 1.042 143 V CB -0.689 30.853 31.823 -0.467 0.000 0.650 143 V HN 0.687 nan 8.190 nan 0.000 0.450 144 K N 0.004 120.345 120.400 -0.098 0.000 2.103 144 K HA -0.158 4.168 4.320 0.011 0.000 0.207 144 K C 2.299 178.874 176.600 -0.041 0.000 1.048 144 K CA 1.438 57.690 56.287 -0.060 0.000 0.930 144 K CB -0.400 32.078 32.500 -0.036 0.000 0.716 144 K HN 0.507 nan 8.250 nan 0.000 0.444 145 A N 1.454 124.271 122.820 -0.005 0.000 1.902 145 A HA -0.134 4.193 4.320 0.011 0.000 0.217 145 A C 2.110 179.610 177.584 -0.140 0.000 1.181 145 A CA 1.248 53.295 52.037 0.017 0.000 0.623 145 A CB -0.599 18.525 19.000 0.207 0.000 0.818 145 A HN 0.161 nan 8.150 nan 0.000 0.443 146 L N -0.839 120.190 121.223 -0.325 0.000 2.141 146 L HA -0.223 4.124 4.340 0.011 0.000 0.209 146 L C 2.793 179.549 176.870 -0.190 0.000 1.094 146 L CA 1.271 55.836 54.840 -0.459 0.000 0.763 146 L CB -0.509 41.227 42.059 -0.539 0.000 0.908 146 L HN 0.484 nan 8.230 nan 0.000 0.437 147 Q N -0.495 119.231 119.800 -0.123 0.000 2.167 147 Q HA -0.151 4.196 4.340 0.011 0.000 0.202 147 Q C 2.269 178.252 176.000 -0.028 0.000 0.970 147 Q CA 1.511 57.278 55.803 -0.061 0.000 0.855 147 Q CB -0.069 28.635 28.738 -0.057 0.000 0.911 147 Q HN 0.593 nan 8.270 nan 0.000 0.438 148 A N 0.247 123.049 122.820 -0.030 0.000 1.909 148 A HA 0.040 4.366 4.320 0.011 0.000 0.209 148 A C 1.922 179.533 177.584 0.045 0.000 1.247 148 A CA 0.155 52.197 52.037 0.008 0.000 0.660 148 A CB -0.260 18.747 19.000 0.011 0.000 0.910 148 A HN 0.192 nan 8.150 nan 0.000 0.465 149 I N 0.246 120.826 120.570 0.016 0.000 2.226 149 I HA -0.263 3.913 4.170 0.011 0.000 0.245 149 I C 2.733 178.949 176.117 0.165 0.000 1.100 149 I CA 1.278 62.616 61.300 0.064 0.000 1.374 149 I CB -0.156 37.834 38.000 -0.018 0.000 1.057 149 I HN 0.357 nan 8.210 nan 0.000 0.413 150 A N 0.626 123.495 122.820 0.082 0.000 2.169 150 A HA 0.098 4.425 4.320 0.011 0.000 0.212 150 A C 2.266 180.002 177.584 0.253 0.000 1.153 150 A CA 0.967 53.162 52.037 0.263 0.000 0.756 150 A CB -0.998 18.133 19.000 0.219 0.000 0.813 150 A HN 0.443 nan 8.150 nan 0.000 0.471 151 G N 1.673 110.561 108.800 0.148 0.000 2.777 151 G HA2 -0.269 3.698 3.960 0.011 0.000 0.217 151 G HA3 -0.269 3.698 3.960 0.011 0.000 0.217 151 G C -0.113 174.795 174.900 0.013 0.000 1.295 151 G CA 1.352 46.494 45.100 0.069 0.000 0.800 151 G HN 0.508 nan 8.290 nan 0.000 0.637 152 P HA -0.028 nan 4.420 nan 0.000 0.231 152 P C -0.255 176.656 177.300 -0.648 0.000 1.154 152 P CA 0.828 63.685 63.100 -0.405 0.000 0.762 152 P CB -0.252 31.081 31.700 -0.611 0.000 0.790 153 F N -0.218 119.760 119.950 0.046 0.000 2.584 153 F HA 0.174 4.708 4.527 0.012 0.000 0.328 153 F C 1.692 177.528 175.800 0.059 0.000 1.407 153 F CA -0.540 57.493 58.000 0.055 0.000 1.145 153 F CB 0.130 39.174 39.000 0.073 0.000 1.440 153 F HN -0.201 nan 8.300 nan 0.000 0.580 154 S N -0.622 115.155 115.700 0.128 0.000 2.419 154 S HA -0.192 4.284 4.470 0.011 0.000 0.233 154 S C 1.605 176.268 174.600 0.105 0.000 1.016 154 S CA 1.109 59.368 58.200 0.099 0.000 0.974 154 S CB -0.048 63.180 63.200 0.048 0.000 0.786 154 S HN 0.513 nan 8.310 nan 0.000 0.492 155 Q N 0.538 120.407 119.800 0.115 0.000 2.398 155 Q HA 0.299 4.646 4.340 0.011 0.000 0.204 155 Q C 0.337 176.384 176.000 0.078 0.000 0.932 155 Q CA 0.119 55.974 55.803 0.087 0.000 0.916 155 Q CB 0.068 28.854 28.738 0.080 0.000 1.024 155 Q HN 0.450 nan 8.270 nan 0.000 0.504 156 V N 2.689 122.664 119.914 0.102 0.000 2.686 156 V HA 0.100 4.227 4.120 0.011 0.000 0.295 156 V C 0.479 176.510 176.094 -0.106 0.000 1.055 156 V CA 0.136 62.435 62.300 -0.002 0.000 1.050 156 V CB 0.916 32.711 31.823 -0.046 0.000 0.984 156 V HN 0.125 nan 8.190 nan 0.000 0.482 157 R N 2.947 123.311 120.500 -0.226 0.000 2.803 157 R HA 0.645 4.992 4.340 0.011 0.000 0.276 157 R C -1.384 174.676 176.300 -0.399 0.000 0.978 157 R CA -0.539 55.450 56.100 -0.185 0.000 0.939 157 R CB 2.073 32.345 30.300 -0.046 0.000 1.179 157 R HN 0.531 nan 8.270 nan 0.000 0.472 158 F N -0.653 119.366 119.950 0.115 0.000 2.593 158 F HA 0.401 4.934 4.527 0.011 0.000 0.320 158 F C 0.041 175.909 175.800 0.112 0.000 1.060 158 F CA -0.884 57.200 58.000 0.140 0.000 0.940 158 F CB 1.855 40.917 39.000 0.103 0.000 1.268 158 F HN 0.335 nan 8.300 nan 0.000 0.475 159 C N 4.622 124.136 119.300 0.355 0.000 2.317 159 C HA 0.564 5.031 4.460 0.011 0.000 0.306 159 C C -2.695 172.459 174.990 0.273 0.000 1.087 159 C CA -2.532 56.630 59.018 0.239 0.000 1.529 159 C CB -0.692 27.129 27.740 0.135 0.000 1.880 159 C HN 0.412 nan 8.230 nan 0.000 0.417 160 P HA 0.315 nan 4.420 nan 0.000 0.271 160 P C -0.499 176.835 177.300 0.057 0.000 1.216 160 P CA 0.665 63.850 63.100 0.141 0.000 0.771 160 P CB 0.818 32.426 31.700 -0.154 0.000 0.864 161 T N 1.615 116.247 114.554 0.131 0.000 2.993 161 T HA 0.693 5.050 4.350 0.011 0.000 0.312 161 T C -0.555 174.273 174.700 0.214 0.000 1.115 161 T CA -0.379 61.830 62.100 0.182 0.000 1.027 161 T CB 1.753 70.770 68.868 0.250 0.000 1.116 161 T HN 0.613 nan 8.240 nan 0.000 0.464 162 G N 0.656 109.544 108.800 0.146 0.000 3.152 162 G HA2 0.437 4.403 3.960 0.011 0.000 0.666 162 G HA3 0.437 4.403 3.960 0.011 0.000 0.666 162 G C 0.610 175.505 174.900 -0.008 0.000 1.205 162 G CA 0.073 45.202 45.100 0.049 0.000 1.178 162 G HN 1.716 nan 8.290 nan 0.000 0.510 163 G N 0.153 108.976 108.800 0.037 0.000 2.147 163 G HA2 -0.173 3.794 3.960 0.011 0.000 0.244 163 G HA3 -0.173 3.794 3.960 0.011 0.000 0.244 163 G C 0.437 175.359 174.900 0.037 0.000 1.005 163 G CA 0.583 45.701 45.100 0.029 0.000 0.713 163 G HN 1.485 nan 8.290 nan 0.000 0.515 164 I N 1.248 121.848 120.570 0.049 0.000 2.392 164 I HA 0.632 4.808 4.170 0.011 0.000 0.295 164 I C 0.740 176.790 176.117 -0.111 0.000 0.985 164 I CA 0.019 61.334 61.300 0.025 0.000 1.221 164 I CB 1.826 39.841 38.000 0.025 0.000 1.366 164 I HN 0.405 nan 8.210 nan 0.000 0.467 165 S N 4.862 120.313 115.700 -0.414 0.000 2.752 165 S HA 0.514 4.991 4.470 0.011 0.000 0.284 165 S C -2.522 171.383 174.600 -1.159 0.000 1.189 165 S CA -1.121 56.403 58.200 -1.128 0.000 0.835 165 S CB 1.644 64.457 63.200 -0.646 0.000 1.192 165 S HN 0.252 nan 8.310 nan 0.000 0.506 166 P HA 0.062 nan 4.420 nan 0.000 0.221 166 P C 1.369 178.568 177.300 -0.168 0.000 1.145 166 P CA 1.834 64.494 63.100 -0.733 0.000 0.795 166 P CB -0.266 31.124 31.700 -0.517 0.000 0.775 167 A N 0.480 123.180 122.820 -0.200 0.000 2.015 167 A HA -0.155 4.171 4.320 0.011 0.000 0.219 167 A C 1.712 179.309 177.584 0.022 0.000 1.163 167 A CA 1.901 53.901 52.037 -0.063 0.000 0.646 167 A CB -0.880 18.070 19.000 -0.083 0.000 0.806 167 A HN 0.340 nan 8.150 nan 0.000 0.448 168 N N -2.172 116.566 118.700 0.063 0.000 2.082 168 N HA -0.028 4.719 4.740 0.011 0.000 0.228 168 N C 1.009 176.700 175.510 0.301 0.000 1.341 168 N CA 0.425 53.562 53.050 0.145 0.000 0.873 168 N CB -0.991 37.579 38.487 0.138 0.000 1.137 168 N HN 0.642 nan 8.380 nan 0.000 0.505 169 Y N 0.929 121.258 120.300 0.050 0.000 2.274 169 Y HA 0.119 4.676 4.550 0.012 0.000 0.290 169 Y C 1.820 177.828 175.900 0.180 0.000 1.145 169 Y CA 0.400 58.591 58.100 0.151 0.000 1.203 169 Y CB -0.204 38.316 38.460 0.101 0.000 0.984 169 Y HN -0.141 nan 8.280 nan 0.000 0.533 170 R N 0.788 121.218 120.500 -0.117 0.000 2.189 170 R HA -0.113 4.234 4.340 0.011 0.000 0.223 170 R C 1.414 177.681 176.300 -0.055 0.000 1.092 170 R CA 1.342 57.315 56.100 -0.212 0.000 0.989 170 R CB -0.233 29.939 30.300 -0.212 0.000 0.876 170 R HN 0.449 nan 8.270 nan 0.000 0.457 171 D N -0.220 120.178 120.400 -0.002 0.000 2.144 171 D HA -0.157 4.490 4.640 0.011 0.000 0.200 171 D C 1.523 177.746 176.300 -0.130 0.000 0.978 171 D CA 1.383 55.329 54.000 -0.090 0.000 0.833 171 D CB -0.152 40.553 40.800 -0.158 0.000 0.961 171 D HN 0.282 nan 8.370 nan 0.000 0.470 172 Y N 0.662 120.969 120.300 0.013 0.000 2.206 172 Y HA 0.039 4.596 4.550 0.012 0.000 0.292 172 Y C 2.424 178.331 175.900 0.013 0.000 1.123 172 Y CA 0.442 58.558 58.100 0.026 0.000 1.142 172 Y CB -0.359 38.149 38.460 0.081 0.000 1.006 172 Y HN -0.118 nan 8.280 nan 0.000 0.518 173 L N -0.580 120.735 121.223 0.153 0.000 2.353 173 L HA -0.177 4.170 4.340 0.011 0.000 0.220 173 L C 2.425 179.309 176.870 0.024 0.000 1.133 173 L CA 0.768 55.647 54.840 0.065 0.000 0.798 173 L CB -0.604 41.439 42.059 -0.026 0.000 0.922 173 L HN 0.217 nan 8.230 nan 0.000 0.445 174 A N -0.196 122.625 122.820 0.001 0.000 2.119 174 A HA 0.058 4.385 4.320 0.011 0.000 0.217 174 A C 1.147 178.730 177.584 -0.001 0.000 1.153 174 A CA 0.367 52.395 52.037 -0.015 0.000 0.692 174 A CB -0.370 18.608 19.000 -0.036 0.000 0.799 174 A HN 0.271 nan 8.150 nan 0.000 0.458 175 L N -0.202 121.031 121.223 0.016 0.000 2.349 175 L HA 0.152 4.498 4.340 0.011 0.000 0.275 175 L C 1.543 178.440 176.870 0.044 0.000 1.115 175 L CA -0.392 54.461 54.840 0.021 0.000 0.820 175 L CB 0.945 43.017 42.059 0.022 0.000 1.135 175 L HN 0.331 nan 8.230 nan 0.000 0.445 176 K N 1.402 121.825 120.400 0.038 0.000 2.152 176 K HA -0.163 4.163 4.320 0.011 0.000 0.206 176 K C 1.746 178.391 176.600 0.076 0.000 1.048 176 K CA 1.730 58.046 56.287 0.048 0.000 0.933 176 K CB 0.140 32.663 32.500 0.039 0.000 0.721 176 K HN 0.778 nan 8.250 nan 0.000 0.447 177 S N -0.524 115.239 115.700 0.105 0.000 2.603 177 S HA 0.082 4.559 4.470 0.011 0.000 0.220 177 S C 0.404 175.135 174.600 0.218 0.000 0.967 177 S CA -0.472 57.831 58.200 0.171 0.000 0.920 177 S CB 0.301 63.648 63.200 0.246 0.000 0.773 177 S HN -0.007 nan 8.310 nan 0.000 0.529 178 V N 2.300 122.316 119.914 0.169 0.000 2.398 178 V HA 0.382 4.509 4.120 0.011 0.000 0.286 178 V C 0.738 176.909 176.094 0.128 0.000 1.026 178 V CA -0.551 61.862 62.300 0.189 0.000 0.868 178 V CB 1.458 33.395 31.823 0.191 0.000 0.982 178 V HN 0.390 nan 8.190 nan 0.000 0.443 179 L N 3.830 125.123 121.223 0.118 0.000 2.357 179 L HA 0.243 4.590 4.340 0.011 0.000 0.211 179 L C 0.790 177.703 176.870 0.071 0.000 1.075 179 L CA 0.635 55.518 54.840 0.072 0.000 0.830 179 L CB 0.501 42.586 42.059 0.042 0.000 0.996 179 L HN 0.869 nan 8.230 nan 0.000 0.467 180 C N -1.613 117.744 119.300 0.095 0.000 3.259 180 C HA 0.675 5.142 4.460 0.011 0.000 0.344 180 C C -0.855 174.212 174.990 0.129 0.000 1.401 180 C CA -1.542 57.535 59.018 0.098 0.000 1.219 180 C CB 0.875 28.649 27.740 0.055 0.000 1.521 180 C HN 0.219 nan 8.230 nan 0.000 0.455 181 I N -0.212 120.450 120.570 0.152 0.000 3.108 181 I HA 1.016 5.192 4.170 0.011 0.000 0.312 181 I C 0.018 176.221 176.117 0.143 0.000 1.095 181 I CA -0.647 60.744 61.300 0.152 0.000 1.000 181 I CB 1.674 39.792 38.000 0.198 0.000 1.229 181 I HN 1.297 nan 8.210 nan 0.000 0.454 182 G N 0.085 108.964 108.800 0.132 0.000 2.498 182 G HA2 0.841 4.808 3.960 0.011 0.000 0.312 182 G HA3 0.841 4.808 3.960 0.011 0.000 0.312 182 G C -0.902 174.100 174.900 0.171 0.000 1.230 182 G CA -0.727 44.438 45.100 0.107 0.000 0.968 182 G HN 1.234 nan 8.290 nan 0.000 0.481 183 G N -1.183 107.675 108.800 0.097 0.000 2.579 183 G HA2 0.508 4.475 3.960 0.011 0.000 0.292 183 G HA3 0.508 4.475 3.960 0.011 0.000 0.292 183 G C 0.464 175.384 174.900 0.034 0.000 1.484 183 G CA 0.586 45.809 45.100 0.205 0.000 0.813 183 G HN 1.309 nan 8.290 nan 0.000 0.515 184 S N -1.088 114.690 115.700 0.129 0.000 2.558 184 S HA -0.026 4.451 4.470 0.011 0.000 0.217 184 S C 1.700 176.331 174.600 0.050 0.000 0.975 184 S CA 1.059 59.287 58.200 0.047 0.000 0.912 184 S CB -0.489 62.756 63.200 0.075 0.000 0.776 184 S HN 1.154 nan 8.310 nan 0.000 0.526 185 W N 1.645 122.932 121.300 -0.022 0.000 2.421 185 W HA 0.173 4.840 4.660 0.011 0.000 0.270 185 W C 0.937 177.434 176.519 -0.037 0.000 1.233 185 W CA 0.083 57.407 57.345 -0.035 0.000 1.226 185 W CB -0.542 28.884 29.460 -0.057 0.000 1.121 185 W HN 0.186 nan 8.180 nan 0.000 0.579 186 L N 1.023 121.803 121.223 -0.738 0.000 2.275 186 L HA -0.013 4.333 4.340 0.011 0.000 0.215 186 L C 0.649 177.374 176.870 -0.241 0.000 1.119 186 L CA 0.952 55.430 54.840 -0.602 0.000 0.790 186 L CB -0.522 41.127 42.059 -0.682 0.000 0.919 186 L HN -0.039 nan 8.230 nan 0.000 0.443 187 V N 0.261 120.079 119.914 -0.159 0.000 2.383 187 V HA 0.288 4.415 4.120 0.011 0.000 0.261 187 V C -2.322 173.749 176.094 -0.038 0.000 0.987 187 V CA -1.434 60.819 62.300 -0.078 0.000 0.853 187 V CB 0.577 32.361 31.823 -0.064 0.000 1.095 187 V HN 0.000 nan 8.190 nan 0.000 0.461 188 P HA 0.216 nan 4.420 nan 0.000 0.271 188 P C 1.063 178.352 177.300 -0.017 0.000 1.216 188 P CA 0.122 63.221 63.100 -0.002 0.000 0.771 188 P CB 1.317 33.021 31.700 0.006 0.000 0.864 189 A N 4.015 126.833 122.820 -0.003 0.000 1.927 189 A HA -0.264 4.063 4.320 0.011 0.000 0.220 189 A C 1.674 179.245 177.584 -0.022 0.000 1.185 189 A CA 2.356 54.391 52.037 -0.004 0.000 0.639 189 A CB -1.280 17.724 19.000 0.008 0.000 0.820 189 A HN 0.653 nan 8.150 nan 0.000 0.451 190 D N -0.157 120.227 120.400 -0.027 0.000 2.269 190 D HA 0.140 4.786 4.640 0.011 0.000 0.208 190 D C 1.668 177.917 176.300 -0.085 0.000 0.963 190 D CA 1.173 55.147 54.000 -0.042 0.000 0.864 190 D CB -0.589 40.193 40.800 -0.029 0.000 0.936 190 D HN 0.406 nan 8.370 nan 0.000 0.505 191 A N 0.491 123.253 122.820 -0.097 0.000 1.898 191 A HA -0.051 4.276 4.320 0.011 0.000 0.216 191 A C 2.082 179.498 177.584 -0.279 0.000 1.181 191 A CA 0.831 52.772 52.037 -0.161 0.000 0.620 191 A CB -0.699 18.225 19.000 -0.126 0.000 0.819 191 A HN 0.214 nan 8.150 nan 0.000 0.442 192 L N 0.329 121.412 121.223 -0.233 0.000 2.012 192 L HA -0.200 4.147 4.340 0.011 0.000 0.210 192 L C 2.387 178.994 176.870 -0.437 0.000 1.073 192 L CA 2.262 56.905 54.840 -0.329 0.000 0.748 192 L CB -1.357 40.649 42.059 -0.088 0.000 0.891 192 L HN 0.545 nan 8.230 nan 0.000 0.431 193 E N -0.655 119.441 120.200 -0.174 0.000 2.033 193 E HA -0.254 4.102 4.350 0.011 0.000 0.199 193 E C 1.970 178.479 176.600 -0.151 0.000 1.011 193 E CA 1.514 57.868 56.400 -0.076 0.000 0.815 193 E CB -0.386 29.299 29.700 -0.025 0.000 0.755 193 E HN 0.508 nan 8.360 nan 0.000 0.451 194 A N 0.489 123.198 122.820 -0.185 0.000 2.239 194 A HA 0.173 4.500 4.320 0.011 0.000 0.209 194 A C 1.678 179.106 177.584 -0.261 0.000 1.171 194 A CA 0.768 52.703 52.037 -0.171 0.000 0.768 194 A CB -0.711 18.207 19.000 -0.136 0.000 0.790 194 A HN 0.370 nan 8.150 nan 0.000 0.478 195 G N 0.007 108.524 108.800 -0.471 0.000 2.305 195 G HA2 -0.267 3.700 3.960 0.011 0.000 0.287 195 G HA3 -0.267 3.700 3.960 0.011 0.000 0.287 195 G C -0.012 174.446 174.900 -0.736 0.000 1.036 195 G CA 0.521 45.181 45.100 -0.732 0.000 0.887 195 G HN 0.513 nan 8.290 nan 0.000 0.505 196 D N -0.502 119.522 120.400 -0.626 0.000 2.741 196 D HA 0.347 4.994 4.640 0.011 0.000 0.233 196 D C 1.349 177.447 176.300 -0.335 0.000 1.160 196 D CA -0.777 53.014 54.000 -0.348 0.000 1.003 196 D CB -0.385 40.291 40.800 -0.206 0.000 1.064 196 D HN 0.501 nan 8.370 nan 0.000 0.503 197 Y N -0.050 120.213 120.300 -0.061 0.000 2.352 197 Y HA -0.119 4.435 4.550 0.006 0.000 0.292 197 Y C 1.871 177.750 175.900 -0.034 0.000 1.136 197 Y CA 0.458 58.527 58.100 -0.051 0.000 1.227 197 Y CB 0.175 38.608 38.460 -0.045 0.000 0.991 197 Y HN 0.175 nan 8.280 nan 0.000 0.545 198 D N -0.053 120.394 120.400 0.079 0.000 2.117 198 D HA -0.166 4.481 4.640 0.011 0.000 0.197 198 D C 2.149 178.463 176.300 0.023 0.000 0.987 198 D CA 1.117 55.145 54.000 0.047 0.000 0.829 198 D CB -0.217 40.599 40.800 0.027 0.000 0.961 198 D HN 0.180 nan 8.370 nan 0.000 0.460 199 R N 0.258 120.755 120.500 -0.005 0.000 2.081 199 R HA -0.077 4.270 4.340 0.011 0.000 0.235 199 R C 2.236 178.535 176.300 -0.002 0.000 1.131 199 R CA 0.950 57.044 56.100 -0.009 0.000 0.960 199 R CB -0.256 30.023 30.300 -0.035 0.000 0.856 199 R HN 0.186 nan 8.270 nan 0.000 0.436 200 I N 0.016 120.584 120.570 -0.003 0.000 2.179 200 I HA -0.263 3.914 4.170 0.011 0.000 0.242 200 I C 2.146 178.266 176.117 0.004 0.000 1.088 200 I CA 1.646 62.945 61.300 -0.002 0.000 1.357 200 I CB -0.454 37.562 38.000 0.026 0.000 1.051 200 I HN 0.239 nan 8.210 nan 0.000 0.409 201 T N 0.558 115.129 114.554 0.028 0.000 2.684 201 T HA -0.267 4.090 4.350 0.011 0.000 0.267 201 T C 1.935 176.647 174.700 0.020 0.000 1.036 201 T CA 1.664 63.778 62.100 0.022 0.000 1.148 201 T CB -0.232 68.656 68.868 0.033 0.000 0.863 201 T HN 0.294 nan 8.240 nan 0.000 0.436 202 K N 0.645 121.060 120.400 0.025 0.000 2.026 202 K HA -0.038 4.289 4.320 0.011 0.000 0.208 202 K C 2.284 178.909 176.600 0.042 0.000 1.048 202 K CA 1.164 57.471 56.287 0.032 0.000 0.929 202 K CB -0.332 32.187 32.500 0.031 0.000 0.713 202 K HN 0.280 nan 8.250 nan 0.000 0.439 203 L N 0.461 121.706 121.223 0.036 0.000 2.079 203 L HA -0.200 4.147 4.340 0.011 0.000 0.210 203 L C 2.621 179.508 176.870 0.028 0.000 1.081 203 L CA 1.278 56.154 54.840 0.059 0.000 0.752 203 L CB -0.523 41.552 42.059 0.025 0.000 0.896 203 L HN 0.328 nan 8.230 nan 0.000 0.433 204 A N 0.037 122.845 122.820 -0.020 0.000 1.877 204 A HA -0.243 4.083 4.320 0.011 0.000 0.216 204 A C 2.448 180.049 177.584 0.029 0.000 1.186 204 A CA 1.764 53.782 52.037 -0.032 0.000 0.620 204 A CB -0.593 18.383 19.000 -0.040 0.000 0.822 204 A HN 0.359 nan 8.150 nan 0.000 0.443 205 R N -0.011 120.511 120.500 0.038 0.000 2.081 205 R HA -0.181 4.166 4.340 0.011 0.000 0.235 205 R C 1.966 178.315 176.300 0.082 0.000 1.131 205 R CA 1.913 58.044 56.100 0.052 0.000 0.960 205 R CB -0.347 29.978 30.300 0.042 0.000 0.856 205 R HN 0.679 nan 8.270 nan 0.000 0.436 206 E N -0.058 120.197 120.200 0.093 0.000 2.077 206 E HA -0.180 4.177 4.350 0.011 0.000 0.193 206 E C 1.957 178.668 176.600 0.185 0.000 0.989 206 E CA 1.270 57.744 56.400 0.124 0.000 0.800 206 E CB -0.109 29.662 29.700 0.119 0.000 0.746 206 E HN 0.499 nan 8.360 nan 0.000 0.452 207 A N 0.765 123.706 122.820 0.202 0.000 1.898 207 A HA -0.122 4.205 4.320 0.011 0.000 0.216 207 A C 2.474 180.268 177.584 0.350 0.000 1.181 207 A CA 1.044 53.263 52.037 0.303 0.000 0.620 207 A CB -0.517 18.628 19.000 0.241 0.000 0.819 207 A HN 0.114 nan 8.150 nan 0.000 0.442 208 V N 0.105 120.142 119.914 0.204 0.000 2.358 208 V HA -0.184 3.943 4.120 0.011 0.000 0.246 208 V C 2.527 178.710 176.094 0.149 0.000 1.047 208 V CA 1.997 64.395 62.300 0.163 0.000 1.035 208 V CB -0.639 31.241 31.823 0.094 0.000 0.658 208 V HN 0.519 nan 8.190 nan 0.000 0.452 209 E N 0.517 120.798 120.200 0.135 0.000 2.106 209 E HA -0.122 4.235 4.350 0.011 0.000 0.192 209 E C 2.286 178.958 176.600 0.121 0.000 0.984 209 E CA 1.328 57.792 56.400 0.105 0.000 0.806 209 E CB -0.397 29.356 29.700 0.088 0.000 0.750 209 E HN 0.617 nan 8.360 nan 0.000 0.458 210 G N 0.587 109.504 108.800 0.194 0.000 2.598 210 G HA2 -0.073 3.894 3.960 0.011 0.000 0.215 210 G HA3 -0.073 3.894 3.960 0.011 0.000 0.215 210 G C 1.471 176.448 174.900 0.127 0.000 1.131 210 G CA 0.654 45.884 45.100 0.217 0.000 0.785 210 G HN 0.287 nan 8.290 nan 0.000 0.539 211 A N 0.063 122.944 122.820 0.102 0.000 2.208 211 A HA 0.263 4.590 4.320 0.011 0.000 0.209 211 A C 1.239 178.785 177.584 -0.063 0.000 1.161 211 A CA 0.015 51.998 52.037 -0.090 0.000 0.782 211 A CB 0.010 19.027 19.000 0.028 0.000 0.816 211 A HN 0.290 nan 8.150 nan 0.000 0.477 212 K N 1.094 121.489 120.400 -0.008 0.000 2.363 212 K HA 0.340 4.667 4.320 0.011 0.000 0.289 212 K C -0.342 176.246 176.600 -0.021 0.000 1.063 212 K CA -0.142 56.142 56.287 -0.005 0.000 0.967 212 K CB 0.255 32.763 32.500 0.013 0.000 0.987 212 K HN 0.501 nan 8.250 nan 0.000 0.473 213 L N 0.000 121.208 121.223 -0.025 0.000 2.949 213 L HA 0.000 4.347 4.340 0.011 0.000 0.249 213 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 213 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502