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_C 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 0.000 176.043 176.300 -0.429 0.000 1.140 1 M CA 0.000 54.889 55.300 -0.686 0.000 0.988 1 M CB 0.000 31.671 32.600 -1.548 0.000 1.302 2 K N 1.009 121.216 120.400 -0.323 0.000 2.173 2 K HA -0.121 4.207 4.320 0.014 0.000 0.207 2 K C 0.353 176.878 176.600 -0.125 0.000 1.046 2 K CA 1.898 58.080 56.287 -0.175 0.000 0.929 2 K CB 0.164 32.582 32.500 -0.137 0.000 0.720 2 K HN 0.535 nan 8.250 nan 0.000 0.453 3 N N -0.161 118.428 118.700 -0.184 0.000 2.389 3 N HA 0.032 4.780 4.740 0.014 0.000 0.260 3 N C -1.393 174.284 175.510 0.277 0.000 1.191 3 N CA 0.051 53.108 53.050 0.012 0.000 0.885 3 N CB 0.501 39.015 38.487 0.045 0.000 1.162 3 N HN 0.147 nan 8.380 nan 0.000 0.512 4 W N 1.261 122.561 121.300 0.001 0.000 2.393 4 W HA 0.435 5.103 4.660 0.015 0.000 0.315 4 W C 1.082 177.600 176.519 -0.001 0.000 1.009 4 W CA -1.144 56.201 57.345 0.000 0.000 1.313 4 W CB 0.860 30.317 29.460 -0.005 0.000 1.269 4 W HN -0.205 nan 8.180 nan 0.000 0.420 5 K N 0.952 121.472 120.400 0.199 0.000 2.148 5 K HA -0.009 4.319 4.320 0.014 0.000 0.204 5 K C 0.438 177.094 176.600 0.094 0.000 1.050 5 K CA 0.920 57.275 56.287 0.112 0.000 0.942 5 K CB -0.037 32.508 32.500 0.074 0.000 0.724 5 K HN 0.168 nan 8.250 nan 0.000 0.446 6 T N 2.151 116.759 114.554 0.089 0.000 2.821 6 T HA 0.161 4.519 4.350 0.014 0.000 0.307 6 T C -0.042 174.696 174.700 0.062 0.000 1.034 6 T CA -0.513 61.615 62.100 0.046 0.000 0.953 6 T CB 1.298 70.171 68.868 0.007 0.000 0.968 6 T HN 0.165 nan 8.240 nan 0.000 0.462 7 S N 2.514 118.266 115.700 0.086 0.000 2.589 7 S HA 0.411 4.889 4.470 0.014 0.000 0.265 7 S C 1.796 176.411 174.600 0.026 0.000 1.342 7 S CA -0.290 57.991 58.200 0.134 0.000 1.005 7 S CB 0.717 63.980 63.200 0.105 0.000 0.909 7 S HN 0.723 nan 8.310 nan 0.000 0.555 8 A N 0.615 123.468 122.820 0.055 0.000 1.930 8 A HA -0.078 4.250 4.320 0.014 0.000 0.217 8 A C 2.148 179.682 177.584 -0.084 0.000 1.175 8 A CA 1.557 53.545 52.037 -0.082 0.000 0.627 8 A CB -1.160 17.816 19.000 -0.040 0.000 0.815 8 A HN 1.024 nan 8.150 nan 0.000 0.443 9 E N 0.088 120.271 120.200 -0.027 0.000 2.058 9 E HA -0.185 4.173 4.350 0.014 0.000 0.194 9 E C 2.137 178.708 176.600 -0.047 0.000 0.997 9 E CA 1.527 57.907 56.400 -0.033 0.000 0.801 9 E CB -0.143 29.554 29.700 -0.005 0.000 0.746 9 E HN 0.542 nan 8.360 nan 0.000 0.450 10 S N 0.605 116.282 115.700 -0.039 0.000 2.365 10 S HA -0.179 4.299 4.470 0.014 0.000 0.225 10 S C 1.942 176.487 174.600 -0.091 0.000 1.039 10 S CA 1.209 59.381 58.200 -0.046 0.000 1.033 10 S CB -0.224 62.959 63.200 -0.028 0.000 0.887 10 S HN 0.302 nan 8.310 nan 0.000 0.447 11 I N 1.806 122.285 120.570 -0.151 0.000 2.099 11 I HA -0.162 4.016 4.170 0.014 0.000 0.239 11 I C 2.199 178.175 176.117 -0.236 0.000 1.066 11 I CA 1.481 62.621 61.300 -0.267 0.000 1.324 11 I CB -1.518 36.195 38.000 -0.477 0.000 1.037 11 I HN 0.295 nan 8.210 nan 0.000 0.401 12 L N 0.348 121.457 121.223 -0.190 0.000 2.191 12 L HA -0.176 4.172 4.340 0.014 0.000 0.212 12 L C 2.368 179.197 176.870 -0.068 0.000 1.103 12 L CA 1.793 56.559 54.840 -0.125 0.000 0.769 12 L CB -1.041 40.967 42.059 -0.085 0.000 0.908 12 L HN 0.417 nan 8.230 nan 0.000 0.438 13 T N -6.160 108.358 114.554 -0.059 0.000 3.081 13 T HA -0.013 4.345 4.350 0.014 0.000 0.250 13 T C 1.675 176.357 174.700 -0.029 0.000 1.100 13 T CA 0.605 62.687 62.100 -0.030 0.000 1.038 13 T CB -0.115 68.741 68.868 -0.020 0.000 0.962 13 T HN 0.095 nan 8.240 nan 0.000 0.516 14 T N 1.545 116.070 114.554 -0.048 0.000 2.652 14 T HA 0.217 4.575 4.350 0.014 0.000 0.267 14 T C 1.079 175.767 174.700 -0.021 0.000 1.039 14 T CA 1.495 63.572 62.100 -0.038 0.000 1.153 14 T CB -0.606 68.228 68.868 -0.056 0.000 0.863 14 T HN 0.738 nan 8.240 nan 0.000 0.428 15 G N -0.112 108.676 108.800 -0.021 0.000 2.725 15 G HA2 0.518 4.487 3.960 0.014 0.000 0.288 15 G HA3 0.518 4.487 3.960 0.014 0.000 0.288 15 G C -2.276 172.635 174.900 0.017 0.000 1.399 15 G CA -0.951 44.150 45.100 0.001 0.000 0.859 15 G HN -0.110 nan 8.290 nan 0.000 0.479 16 P HA 0.102 nan 4.420 nan 0.000 0.227 16 P C 0.158 177.528 177.300 0.118 0.000 1.161 16 P CA 0.474 63.620 63.100 0.077 0.000 0.788 16 P CB 0.681 32.434 31.700 0.087 0.000 0.822 17 V N 0.742 120.711 119.914 0.092 0.000 2.588 17 V HA 0.279 4.407 4.120 0.014 0.000 0.304 17 V C -0.191 175.884 176.094 -0.031 0.000 1.042 17 V CA -0.836 61.500 62.300 0.059 0.000 0.877 17 V CB 2.764 34.609 31.823 0.036 0.000 0.996 17 V HN -0.308 nan 8.190 nan 0.000 0.425 18 V N 6.568 126.454 119.914 -0.047 0.000 2.326 18 V HA 0.367 4.495 4.120 0.014 0.000 0.281 18 V C -2.237 173.802 176.094 -0.091 0.000 1.015 18 V CA -1.751 60.513 62.300 -0.059 0.000 0.823 18 V CB 1.819 33.616 31.823 -0.043 0.000 1.009 18 V HN 0.745 nan 8.190 nan 0.000 0.436 19 P HA 0.122 nan 4.420 nan 0.000 0.271 19 P C -0.364 176.892 177.300 -0.072 0.000 1.226 19 P CA 0.100 63.108 63.100 -0.152 0.000 0.765 19 P CB 1.369 32.971 31.700 -0.163 0.000 0.835 20 V N 6.363 126.236 119.914 -0.068 0.000 2.372 20 V HA 0.169 4.297 4.120 0.014 0.000 0.261 20 V C 0.860 176.932 176.094 -0.038 0.000 1.055 20 V CA -0.143 62.137 62.300 -0.034 0.000 0.930 20 V CB -0.191 31.620 31.823 -0.021 0.000 1.031 20 V HN 0.397 nan 8.190 nan 0.000 0.479 21 I N 5.125 125.676 120.570 -0.032 0.000 2.392 21 I HA 0.456 4.634 4.170 0.014 0.000 0.295 21 I C -0.369 175.733 176.117 -0.025 0.000 0.985 21 I CA -0.700 60.583 61.300 -0.028 0.000 1.221 21 I CB 1.970 39.956 38.000 -0.024 0.000 1.366 21 I HN 0.227 nan 8.210 nan 0.000 0.467 22 V N 6.691 126.596 119.914 -0.016 0.000 2.325 22 V HA 0.190 4.318 4.120 0.014 0.000 0.280 22 V C -0.131 175.961 176.094 -0.003 0.000 1.016 22 V CA -0.708 61.584 62.300 -0.014 0.000 0.818 22 V CB 1.546 33.364 31.823 -0.009 0.000 1.019 22 V HN 0.521 nan 8.190 nan 0.000 0.434 23 V N 2.822 122.733 119.914 -0.005 0.000 2.334 23 V HA 0.548 4.676 4.120 0.014 0.000 0.267 23 V C 1.016 177.103 176.094 -0.012 0.000 1.040 23 V CA -0.356 61.949 62.300 0.009 0.000 0.866 23 V CB 1.148 32.981 31.823 0.016 0.000 1.019 23 V HN 0.580 nan 8.190 nan 0.000 0.468 24 K N 3.025 123.412 120.400 -0.022 0.000 2.076 24 K HA 0.145 4.473 4.320 0.014 0.000 0.204 24 K C 0.551 177.099 176.600 -0.085 0.000 1.051 24 K CA 1.157 57.413 56.287 -0.051 0.000 0.949 24 K CB 0.128 32.595 32.500 -0.055 0.000 0.726 24 K HN 0.654 nan 8.250 nan 0.000 0.443 25 K N 1.405 121.722 120.400 -0.139 0.000 2.339 25 K HA 0.174 4.503 4.320 0.014 0.000 0.264 25 K C -0.483 176.064 176.600 -0.088 0.000 0.986 25 K CA -0.698 55.472 56.287 -0.194 0.000 0.866 25 K CB 1.534 33.744 32.500 -0.483 0.000 1.103 25 K HN -0.148 nan 8.250 nan 0.000 0.441 26 L N 3.420 124.616 121.223 -0.045 0.000 2.482 26 L HA -0.061 4.287 4.340 0.014 0.000 0.273 26 L C 1.219 178.108 176.870 0.032 0.000 1.228 26 L CA 1.365 56.205 54.840 0.000 0.000 0.827 26 L CB 0.065 42.117 42.059 -0.010 0.000 1.099 26 L HN 0.970 nan 8.230 nan 0.000 0.494 27 E N 0.817 121.058 120.200 0.069 0.000 4.223 27 E HA -0.339 4.019 4.350 0.014 0.000 0.379 27 E C 0.066 176.803 176.600 0.228 0.000 0.610 27 E CA 1.572 58.036 56.400 0.107 0.000 1.397 27 E CB -1.453 28.301 29.700 0.090 0.000 1.803 27 E HN 0.962 nan 8.360 nan 0.000 0.385 28 H N -0.521 118.574 119.070 0.042 0.000 2.639 28 H HA 0.545 5.105 4.556 0.007 0.000 0.267 28 H C 2.012 177.389 175.328 0.081 0.000 0.958 28 H CA 1.503 57.603 56.048 0.086 0.000 1.221 28 H CB 0.279 30.078 29.762 0.061 0.000 1.446 28 H HN 0.391 nan 8.280 nan 0.000 0.512 29 A N 0.334 123.246 122.820 0.154 0.000 1.849 29 A HA -0.184 4.145 4.320 0.014 0.000 0.217 29 A C 2.457 180.066 177.584 0.043 0.000 1.202 29 A CA 2.266 54.349 52.037 0.076 0.000 0.629 29 A CB -1.073 17.950 19.000 0.038 0.000 0.834 29 A HN 0.187 nan 8.150 nan 0.000 0.447 30 V N 1.520 121.444 119.914 0.017 0.000 2.233 30 V HA -0.195 3.934 4.120 0.014 0.000 0.247 30 V C 0.105 176.164 176.094 -0.059 0.000 1.050 30 V CA 2.599 64.886 62.300 -0.021 0.000 1.010 30 V CB -1.784 30.019 31.823 -0.033 0.000 0.637 30 V HN 0.516 nan 8.190 nan 0.000 0.444 31 P HA -0.259 nan 4.420 nan 0.000 0.216 31 P C 1.932 179.145 177.300 -0.144 0.000 1.153 31 P CA 2.045 64.952 63.100 -0.322 0.000 0.858 31 P CB -0.169 31.196 31.700 -0.558 0.000 0.789 32 M N -0.306 119.372 119.600 0.130 0.000 2.086 32 M HA -0.136 4.352 4.480 0.014 0.000 0.261 32 M C 2.170 178.515 176.300 0.076 0.000 1.067 32 M CA 2.245 57.665 55.300 0.199 0.000 1.116 32 M CB -0.640 32.042 32.600 0.138 0.000 1.348 32 M HN -0.106 nan 8.290 nan 0.000 0.407 33 A N 1.116 123.953 122.820 0.028 0.000 1.849 33 A HA -0.245 4.084 4.320 0.014 0.000 0.217 33 A C 2.061 179.640 177.584 -0.009 0.000 1.202 33 A CA 2.333 54.372 52.037 0.004 0.000 0.629 33 A CB -0.897 18.099 19.000 -0.007 0.000 0.834 33 A HN 0.608 nan 8.150 nan 0.000 0.447 34 K N -0.443 119.937 120.400 -0.034 0.000 2.127 34 K HA -0.190 4.138 4.320 0.014 0.000 0.208 34 K C 2.261 178.843 176.600 -0.029 0.000 1.047 34 K CA 1.280 57.539 56.287 -0.046 0.000 0.927 34 K CB -0.414 32.034 32.500 -0.087 0.000 0.716 34 K HN 0.493 nan 8.250 nan 0.000 0.450 35 A N 1.369 124.183 122.820 -0.010 0.000 1.902 35 A HA -0.159 4.169 4.320 0.014 0.000 0.217 35 A C 2.057 179.657 177.584 0.028 0.000 1.181 35 A CA 1.186 53.248 52.037 0.041 0.000 0.623 35 A CB -0.365 18.736 19.000 0.168 0.000 0.818 35 A HN 0.079 nan 8.150 nan 0.000 0.443 36 L N -0.377 120.855 121.223 0.015 0.000 2.005 36 L HA -0.113 4.236 4.340 0.014 0.000 0.207 36 L C 2.702 179.568 176.870 -0.007 0.000 1.072 36 L CA 1.496 56.333 54.840 -0.006 0.000 0.744 36 L CB -1.509 40.539 42.059 -0.018 0.000 0.895 36 L HN 0.241 nan 8.230 nan 0.000 0.433 37 V N 0.429 120.340 119.914 -0.006 0.000 2.392 37 V HA -0.291 3.837 4.120 0.014 0.000 0.249 37 V C 2.792 178.884 176.094 -0.002 0.000 1.059 37 V CA 1.552 63.849 62.300 -0.005 0.000 1.051 37 V CB -1.037 30.781 31.823 -0.008 0.000 0.658 37 V HN 0.495 nan 8.190 nan 0.000 0.455 38 A N 0.238 123.056 122.820 -0.002 0.000 2.019 38 A HA -0.054 4.274 4.320 0.014 0.000 0.219 38 A C 2.227 179.816 177.584 0.008 0.000 1.164 38 A CA 1.703 53.741 52.037 0.001 0.000 0.644 38 A CB -0.754 18.245 19.000 -0.000 0.000 0.805 38 A HN 0.575 nan 8.150 nan 0.000 0.449 39 G N -2.290 106.515 108.800 0.009 0.000 3.042 39 G HA2 0.377 4.345 3.960 0.014 0.000 0.212 39 G HA3 0.377 4.345 3.960 0.014 0.000 0.212 39 G C 1.043 175.952 174.900 0.015 0.000 1.166 39 G CA 0.497 45.605 45.100 0.014 0.000 0.767 39 G HN 1.614 nan 8.290 nan 0.000 0.546 40 G N -1.332 107.474 108.800 0.010 0.000 2.144 40 G HA2 -0.187 3.781 3.960 0.014 0.000 0.218 40 G HA3 -0.187 3.781 3.960 0.014 0.000 0.218 40 G C -0.042 174.862 174.900 0.006 0.000 0.988 40 G CA 0.005 45.112 45.100 0.012 0.000 0.659 40 G HN 0.725 nan 8.290 nan 0.000 0.522 41 V N 0.841 120.753 119.914 -0.004 0.000 2.313 41 V HA 0.450 4.578 4.120 0.014 0.000 0.278 41 V C 1.284 177.371 176.094 -0.011 0.000 1.017 41 V CA -0.356 61.935 62.300 -0.014 0.000 0.823 41 V CB 1.142 32.941 31.823 -0.040 0.000 1.010 41 V HN 0.368 nan 8.190 nan 0.000 0.443 42 R N 2.639 123.135 120.500 -0.005 0.000 2.156 42 R HA 0.186 4.534 4.340 0.014 0.000 0.207 42 R C 0.294 176.606 176.300 0.019 0.000 1.040 42 R CA 0.291 56.393 56.100 0.004 0.000 1.013 42 R CB 0.463 30.765 30.300 0.002 0.000 0.931 42 R HN 0.532 nan 8.270 nan 0.000 0.465 43 V N 3.571 123.490 119.914 0.008 0.000 2.372 43 V HA 0.195 4.323 4.120 0.014 0.000 0.261 43 V C -0.267 175.876 176.094 0.082 0.000 1.055 43 V CA -0.047 62.276 62.300 0.038 0.000 0.930 43 V CB 0.748 32.526 31.823 -0.075 0.000 1.031 43 V HN 0.156 nan 8.190 nan 0.000 0.479 44 L N 4.715 126.031 121.223 0.155 0.000 2.305 44 L HA 0.577 4.925 4.340 0.014 0.000 0.284 44 L C 0.213 177.178 176.870 0.159 0.000 1.013 44 L CA -0.337 54.566 54.840 0.105 0.000 0.819 44 L CB 1.725 43.805 42.059 0.036 0.000 1.227 44 L HN 0.594 nan 8.230 nan 0.000 0.417 45 E N 3.581 123.861 120.200 0.133 0.000 2.046 45 E HA 0.312 4.671 4.350 0.014 0.000 0.279 45 E C -1.240 175.350 176.600 -0.018 0.000 0.989 45 E CA -0.609 55.849 56.400 0.096 0.000 0.798 45 E CB 1.442 31.224 29.700 0.137 0.000 1.086 45 E HN 0.390 nan 8.360 nan 0.000 0.399 46 V N 5.387 125.250 119.914 -0.085 0.000 2.334 46 V HA 0.107 4.235 4.120 0.014 0.000 0.267 46 V C 0.602 176.644 176.094 -0.087 0.000 1.040 46 V CA -0.577 61.675 62.300 -0.079 0.000 0.866 46 V CB 0.694 32.462 31.823 -0.093 0.000 1.019 46 V HN 0.782 nan 8.190 nan 0.000 0.468 47 T N 3.426 117.941 114.554 -0.065 0.000 2.901 47 T HA 0.386 4.744 4.350 0.014 0.000 0.301 47 T C 0.187 174.848 174.700 -0.065 0.000 1.012 47 T CA -0.538 61.520 62.100 -0.069 0.000 1.135 47 T CB 0.557 69.388 68.868 -0.062 0.000 0.936 47 T HN 0.394 nan 8.240 nan 0.000 0.539 48 L N 3.426 124.608 121.223 -0.069 0.000 2.533 48 L HA 0.252 4.601 4.340 0.014 0.000 0.239 48 L C 1.538 178.379 176.870 -0.048 0.000 1.376 48 L CA -0.066 54.738 54.840 -0.059 0.000 1.240 48 L CB -0.629 41.393 42.059 -0.061 0.000 1.487 48 L HN 0.699 nan 8.230 nan 0.000 0.419 49 R N -0.056 120.419 120.500 -0.042 0.000 2.577 49 R HA 0.175 4.523 4.340 0.014 0.000 0.344 49 R C -0.005 176.279 176.300 -0.028 0.000 1.037 49 R CA 0.002 56.083 56.100 -0.033 0.000 1.102 49 R CB 0.851 31.133 30.300 -0.030 0.000 1.313 49 R HN 0.438 nan 8.270 nan 0.000 0.561 50 T N -3.798 110.738 114.554 -0.031 0.000 2.821 50 T HA 0.218 4.576 4.350 0.014 0.000 0.306 50 T C 0.382 175.064 174.700 -0.031 0.000 1.313 50 T CA -0.930 61.152 62.100 -0.029 0.000 1.012 50 T CB 1.897 70.748 68.868 -0.029 0.000 1.298 50 T HN -0.167 nan 8.240 nan 0.000 0.502 51 E N 0.358 120.541 120.200 -0.029 0.000 2.077 51 E HA -0.071 4.287 4.350 0.014 0.000 0.193 51 E C 2.169 178.751 176.600 -0.030 0.000 0.989 51 E CA 1.815 58.198 56.400 -0.028 0.000 0.800 51 E CB -0.670 29.014 29.700 -0.027 0.000 0.746 51 E HN 0.829 nan 8.360 nan 0.000 0.452 52 C N -0.103 119.178 119.300 -0.032 0.000 2.576 52 C HA 0.515 4.983 4.460 0.014 0.000 0.267 52 C C 2.495 177.466 174.990 -0.033 0.000 1.364 52 C CA -0.477 58.523 59.018 -0.031 0.000 1.723 52 C CB -0.971 26.750 27.740 -0.030 0.000 1.778 52 C HN 0.357 nan 8.230 nan 0.000 0.572 53 A N 2.258 125.056 122.820 -0.037 0.000 1.873 53 A HA -0.194 4.134 4.320 0.014 0.000 0.219 53 A C 2.387 179.939 177.584 -0.052 0.000 1.269 53 A CA 3.103 55.113 52.037 -0.045 0.000 0.671 53 A CB -1.302 17.668 19.000 -0.050 0.000 0.842 53 A HN 0.590 nan 8.150 nan 0.000 0.460 54 V N 0.420 120.302 119.914 -0.052 0.000 2.380 54 V HA -0.273 3.855 4.120 0.014 0.000 0.251 54 V C 2.141 178.205 176.094 -0.050 0.000 1.063 54 V CA 2.422 64.688 62.300 -0.057 0.000 1.055 54 V CB -0.937 30.856 31.823 -0.050 0.000 0.657 54 V HN 0.536 nan 8.190 nan 0.000 0.455 55 D N 0.208 120.584 120.400 -0.040 0.000 2.149 55 D HA -0.051 4.597 4.640 0.014 0.000 0.201 55 D C 2.217 178.498 176.300 -0.032 0.000 0.972 55 D CA 1.481 55.461 54.000 -0.033 0.000 0.835 55 D CB -0.243 40.541 40.800 -0.026 0.000 0.966 55 D HN 0.451 nan 8.370 nan 0.000 0.476 56 A N 0.502 123.302 122.820 -0.032 0.000 1.969 56 A HA -0.081 4.247 4.320 0.014 0.000 0.218 56 A C 2.310 179.870 177.584 -0.041 0.000 1.169 56 A CA 0.632 52.653 52.037 -0.027 0.000 0.635 56 A CB -0.536 18.451 19.000 -0.021 0.000 0.810 56 A HN 0.177 nan 8.150 nan 0.000 0.445 57 I N -1.222 119.313 120.570 -0.059 0.000 2.202 57 I HA -0.216 3.962 4.170 0.014 0.000 0.242 57 I C 2.745 178.821 176.117 -0.068 0.000 1.091 57 I CA 1.454 62.705 61.300 -0.081 0.000 1.368 57 I CB -0.313 37.620 38.000 -0.111 0.000 1.058 57 I HN 0.344 nan 8.210 nan 0.000 0.410 58 R N 1.066 121.532 120.500 -0.056 0.000 2.075 58 R HA -0.142 4.206 4.340 0.014 0.000 0.232 58 R C 2.378 178.656 176.300 -0.036 0.000 1.126 58 R CA 1.501 57.573 56.100 -0.046 0.000 0.963 58 R CB -0.190 30.086 30.300 -0.040 0.000 0.858 58 R HN 0.343 nan 8.270 nan 0.000 0.435 59 A N 0.909 123.710 122.820 -0.031 0.000 1.933 59 A HA -0.118 4.210 4.320 0.014 0.000 0.218 59 A C 2.098 179.667 177.584 -0.025 0.000 1.175 59 A CA 1.199 53.222 52.037 -0.024 0.000 0.628 59 A CB -0.381 18.609 19.000 -0.016 0.000 0.814 59 A HN 0.327 nan 8.150 nan 0.000 0.444 60 I N -0.514 120.038 120.570 -0.028 0.000 2.353 60 I HA -0.179 3.999 4.170 0.014 0.000 0.248 60 I C 2.804 178.903 176.117 -0.030 0.000 1.119 60 I CA 0.884 62.168 61.300 -0.028 0.000 1.417 60 I CB -0.240 37.742 38.000 -0.030 0.000 1.078 60 I HN 0.339 nan 8.210 nan 0.000 0.421 61 A N 0.537 123.335 122.820 -0.037 0.000 2.121 61 A HA -0.201 4.127 4.320 0.014 0.000 0.218 61 A C 2.204 179.772 177.584 -0.027 0.000 1.154 61 A CA 1.609 53.625 52.037 -0.035 0.000 0.679 61 A CB -0.236 18.736 19.000 -0.046 0.000 0.795 61 A HN 0.268 nan 8.150 nan 0.000 0.458 62 K N 0.125 120.509 120.400 -0.026 0.000 2.141 62 K HA 0.077 4.405 4.320 0.014 0.000 0.202 62 K C 1.477 178.064 176.600 -0.021 0.000 1.045 62 K CA 1.451 57.725 56.287 -0.022 0.000 0.971 62 K CB -0.108 32.379 32.500 -0.022 0.000 0.795 62 K HN 0.423 nan 8.250 nan 0.000 0.459 63 E N -0.383 119.804 120.200 -0.022 0.000 2.479 63 E HA 0.093 4.451 4.350 0.014 0.000 0.193 63 E C -0.713 175.872 176.600 -0.025 0.000 1.049 63 E CA 0.103 56.489 56.400 -0.024 0.000 0.870 63 E CB 0.909 30.593 29.700 -0.027 0.000 0.944 63 E HN -0.047 nan 8.360 nan 0.000 0.492 64 V N 1.542 121.443 119.914 -0.022 0.000 2.554 64 V HA 0.110 4.238 4.120 0.014 0.000 0.258 64 V C -2.180 173.906 176.094 -0.015 0.000 0.919 64 V CA -0.959 61.329 62.300 -0.020 0.000 0.910 64 V CB 1.095 32.905 31.823 -0.021 0.000 1.100 64 V HN -0.018 nan 8.190 nan 0.000 0.491 65 P HA -0.143 nan 4.420 nan 0.000 0.217 65 P C 1.413 178.711 177.300 -0.004 0.000 1.148 65 P CA 1.364 64.459 63.100 -0.009 0.000 0.828 65 P CB 0.438 32.133 31.700 -0.009 0.000 0.783 66 E N -0.403 119.794 120.200 -0.004 0.000 2.208 66 E HA 0.041 4.399 4.350 0.014 0.000 0.193 66 E C 0.907 177.510 176.600 0.005 0.000 0.988 66 E CA 0.086 56.486 56.400 -0.000 0.000 0.828 66 E CB -0.282 29.416 29.700 -0.003 0.000 0.763 66 E HN 0.174 nan 8.360 nan 0.000 0.478 67 A N 1.679 124.502 122.820 0.005 0.000 2.477 67 A HA 0.182 4.511 4.320 0.014 0.000 0.246 67 A C 0.173 177.777 177.584 0.033 0.000 1.078 67 A CA -0.085 51.961 52.037 0.015 0.000 0.770 67 A CB -0.076 18.929 19.000 0.008 0.000 1.011 67 A HN 0.125 nan 8.150 nan 0.000 0.494 68 I N 3.502 124.110 120.570 0.064 0.000 2.269 68 I HA 0.133 4.311 4.170 0.014 0.000 0.293 68 I C 0.089 176.328 176.117 0.202 0.000 1.106 68 I CA -0.229 61.144 61.300 0.123 0.000 1.248 68 I CB 0.617 38.692 38.000 0.126 0.000 1.444 68 I HN 0.361 nan 8.210 nan 0.000 0.497 69 V N 6.483 126.439 119.914 0.069 0.000 2.530 69 V HA 0.752 4.880 4.120 0.014 0.000 0.282 69 V C 0.545 176.421 176.094 -0.362 0.000 1.048 69 V CA 0.308 62.571 62.300 -0.062 0.000 0.997 69 V CB 1.093 32.864 31.823 -0.085 0.000 0.987 69 V HN 0.838 nan 8.190 nan 0.000 0.477 70 G N 4.310 112.659 108.800 -0.751 0.000 2.725 70 G HA2 0.801 4.769 3.960 0.014 0.000 0.288 70 G HA3 0.801 4.769 3.960 0.014 0.000 0.288 70 G C -1.208 173.200 174.900 -0.820 0.000 1.399 70 G CA -0.288 43.855 45.100 -1.595 0.000 0.859 70 G HN 1.193 nan 8.290 nan 0.000 0.479 71 A N -1.008 121.416 122.820 -0.660 0.000 2.324 71 A HA 0.934 5.262 4.320 0.014 0.000 0.330 71 A C 0.372 177.837 177.584 -0.197 0.000 1.165 71 A CA 0.069 51.916 52.037 -0.317 0.000 0.813 71 A CB 1.474 20.334 19.000 -0.234 0.000 1.197 71 A HN 1.638 nan 8.150 nan 0.000 0.484 72 G N -0.871 107.855 108.800 -0.124 0.000 2.568 72 G HA2 0.536 4.504 3.960 0.014 0.000 0.313 72 G HA3 0.536 4.504 3.960 0.014 0.000 0.313 72 G C 0.021 174.866 174.900 -0.092 0.000 1.227 72 G CA 0.082 45.132 45.100 -0.082 0.000 0.979 72 G HN 1.493 nan 8.290 nan 0.000 0.486 73 T N -1.457 113.035 114.554 -0.104 0.000 3.996 73 T HA -0.214 4.144 4.350 0.014 0.000 0.348 73 T C 0.361 175.015 174.700 -0.077 0.000 0.757 73 T CA 0.689 62.728 62.100 -0.102 0.000 1.898 73 T CB -1.822 66.992 68.868 -0.091 0.000 1.861 73 T HN 0.703 nan 8.240 nan 0.000 0.821 74 V N 1.721 121.591 119.914 -0.072 0.000 2.427 74 V HA 0.251 4.379 4.120 0.014 0.000 0.268 74 V C 1.476 177.543 176.094 -0.047 0.000 1.046 74 V CA -0.082 62.181 62.300 -0.060 0.000 0.970 74 V CB 1.076 32.861 31.823 -0.063 0.000 1.001 74 V HN 0.535 nan 8.190 nan 0.000 0.476 75 L N 4.035 125.235 121.223 -0.038 0.000 2.575 75 L HA 0.330 4.678 4.340 0.014 0.000 0.228 75 L C 0.458 177.316 176.870 -0.020 0.000 1.075 75 L CA 0.094 54.918 54.840 -0.027 0.000 0.867 75 L CB -0.015 42.030 42.059 -0.024 0.000 1.097 75 L HN 0.842 nan 8.230 nan 0.000 0.485 76 N N -2.584 116.104 118.700 -0.021 0.000 2.610 76 N HA 0.305 5.053 4.740 0.014 0.000 0.264 76 N C -2.477 173.025 175.510 -0.014 0.000 1.348 76 N CA -1.696 51.345 53.050 -0.015 0.000 0.819 76 N CB 0.585 39.065 38.487 -0.011 0.000 1.521 76 N HN -0.381 nan 8.380 nan 0.000 0.497 77 P HA -0.259 nan 4.420 nan 0.000 0.222 77 P C 0.623 177.920 177.300 -0.005 0.000 1.142 77 P CA 1.253 64.352 63.100 -0.002 0.000 0.788 77 P CB 0.471 32.175 31.700 0.007 0.000 0.767 78 Q N 0.572 120.367 119.800 -0.009 0.000 2.033 78 Q HA -0.125 4.223 4.340 0.014 0.000 0.196 78 Q C 2.292 178.280 176.000 -0.020 0.000 0.970 78 Q CA 1.472 57.268 55.803 -0.012 0.000 0.828 78 Q CB -0.325 28.406 28.738 -0.011 0.000 0.895 78 Q HN 0.343 nan 8.270 nan 0.000 0.440 79 Q N 0.283 120.068 119.800 -0.025 0.000 2.170 79 Q HA -0.146 4.202 4.340 0.014 0.000 0.203 79 Q C 2.154 178.128 176.000 -0.043 0.000 0.976 79 Q CA 1.013 56.795 55.803 -0.036 0.000 0.858 79 Q CB -0.053 28.661 28.738 -0.039 0.000 0.907 79 Q HN 0.218 nan 8.270 nan 0.000 0.433 80 L N 0.613 121.814 121.223 -0.036 0.000 2.027 80 L HA -0.092 4.256 4.340 0.014 0.000 0.206 80 L C 2.169 179.017 176.870 -0.037 0.000 1.074 80 L CA 2.057 56.873 54.840 -0.040 0.000 0.745 80 L CB -0.765 41.280 42.059 -0.023 0.000 0.898 80 L HN 0.090 nan 8.230 nan 0.000 0.433 81 A N -0.706 122.100 122.820 -0.023 0.000 1.902 81 A HA -0.267 4.061 4.320 0.014 0.000 0.217 81 A C 2.305 179.872 177.584 -0.028 0.000 1.181 81 A CA 1.781 53.807 52.037 -0.018 0.000 0.623 81 A CB -0.777 18.217 19.000 -0.009 0.000 0.818 81 A HN 0.656 nan 8.150 nan 0.000 0.443 82 E N 0.246 120.426 120.200 -0.033 0.000 2.023 82 E HA -0.187 4.171 4.350 0.014 0.000 0.196 82 E C 2.044 178.613 176.600 -0.052 0.000 1.003 82 E CA 2.455 58.832 56.400 -0.038 0.000 0.809 82 E CB -0.342 29.335 29.700 -0.038 0.000 0.755 82 E HN 0.532 nan 8.360 nan 0.000 0.449 83 V N -0.649 119.225 119.914 -0.067 0.000 2.392 83 V HA -0.214 3.914 4.120 0.014 0.000 0.249 83 V C 2.246 178.283 176.094 -0.096 0.000 1.059 83 V CA 2.264 64.508 62.300 -0.093 0.000 1.051 83 V CB -1.309 30.441 31.823 -0.122 0.000 0.658 83 V HN 0.228 nan 8.190 nan 0.000 0.455 84 T N 0.062 114.567 114.554 -0.081 0.000 2.684 84 T HA -0.201 4.157 4.350 0.014 0.000 0.267 84 T C 1.947 176.614 174.700 -0.056 0.000 1.036 84 T CA 2.007 64.064 62.100 -0.072 0.000 1.148 84 T CB -0.421 68.418 68.868 -0.048 0.000 0.863 84 T HN 0.640 nan 8.240 nan 0.000 0.436 85 E N 1.136 121.309 120.200 -0.044 0.000 2.150 85 E HA -0.034 4.324 4.350 0.014 0.000 0.193 85 E C 2.172 178.747 176.600 -0.041 0.000 0.985 85 E CA 0.909 57.288 56.400 -0.035 0.000 0.814 85 E CB -0.210 29.474 29.700 -0.027 0.000 0.752 85 E HN 0.461 nan 8.360 nan 0.000 0.466 86 A N -0.203 122.585 122.820 -0.052 0.000 2.239 86 A HA 0.150 4.478 4.320 0.014 0.000 0.209 86 A C 1.555 179.100 177.584 -0.064 0.000 1.171 86 A CA 1.225 53.229 52.037 -0.056 0.000 0.768 86 A CB -0.389 18.573 19.000 -0.063 0.000 0.790 86 A HN 0.366 nan 8.150 nan 0.000 0.478 87 G N -2.329 106.430 108.800 -0.068 0.000 2.134 87 G HA2 0.141 4.109 3.960 0.014 0.000 0.209 87 G HA3 0.141 4.109 3.960 0.014 0.000 0.209 87 G C 0.345 175.181 174.900 -0.106 0.000 0.993 87 G CA 0.141 45.197 45.100 -0.072 0.000 0.669 87 G HN 1.561 nan 8.290 nan 0.000 0.519 88 A N -0.190 122.544 122.820 -0.144 0.000 2.477 88 A HA 0.599 4.928 4.320 0.014 0.000 0.246 88 A C 1.194 178.654 177.584 -0.207 0.000 1.078 88 A CA 1.014 52.911 52.037 -0.233 0.000 0.770 88 A CB 0.289 19.119 19.000 -0.283 0.000 1.011 88 A HN 0.519 nan 8.150 nan 0.000 0.494 89 Q N 0.218 119.881 119.800 -0.228 0.000 2.424 89 Q HA 0.229 4.578 4.340 0.014 0.000 0.204 89 Q C -0.635 175.372 176.000 0.011 0.000 0.933 89 Q CA 0.608 56.373 55.803 -0.064 0.000 0.929 89 Q CB 0.100 28.876 28.738 0.063 0.000 1.037 89 Q HN 0.826 nan 8.270 nan 0.000 0.511 90 F N -2.777 117.075 119.950 -0.162 0.000 2.779 90 F HA 0.786 5.321 4.527 0.013 0.000 0.316 90 F C -1.848 173.841 175.800 -0.185 0.000 1.164 90 F CA -1.746 56.121 58.000 -0.221 0.000 0.924 90 F CB 0.726 39.598 39.000 -0.213 0.000 1.348 90 F HN -0.297 nan 8.300 nan 0.000 0.467 91 A N 1.671 124.504 122.820 0.021 0.000 2.449 91 A HA 0.848 5.176 4.320 0.014 0.000 0.302 91 A C -1.824 175.795 177.584 0.060 0.000 1.048 91 A CA -0.704 51.303 52.037 -0.051 0.000 0.708 91 A CB 1.418 20.357 19.000 -0.102 0.000 1.274 91 A HN 0.674 nan 8.150 nan 0.000 0.410 92 I N 1.904 122.496 120.570 0.037 0.000 2.545 92 I HA 0.543 4.721 4.170 0.014 0.000 0.292 92 I C 0.232 176.331 176.117 -0.030 0.000 1.040 92 I CA -0.324 60.996 61.300 0.032 0.000 1.068 92 I CB 1.727 39.769 38.000 0.070 0.000 1.251 92 I HN 0.791 nan 8.210 nan 0.000 0.424 93 S N 5.099 120.780 115.700 -0.032 0.000 2.566 93 S HA 0.656 5.134 4.470 0.014 0.000 0.298 93 S C -2.426 172.122 174.600 -0.087 0.000 1.083 93 S CA -1.330 56.837 58.200 -0.054 0.000 0.978 93 S CB 2.479 65.666 63.200 -0.022 0.000 1.073 93 S HN 0.335 nan 8.310 nan 0.000 0.491 94 P HA 0.200 nan 4.420 nan 0.000 0.219 94 P C 0.687 177.994 177.300 0.012 0.000 1.150 94 P CA 1.276 64.238 63.100 -0.230 0.000 0.814 94 P CB -0.100 31.474 31.700 -0.210 0.000 0.787 95 G N -1.762 107.060 108.800 0.037 0.000 2.870 95 G HA2 0.606 4.574 3.960 0.014 0.000 0.299 95 G HA3 0.606 4.574 3.960 0.014 0.000 0.299 95 G C -2.014 172.924 174.900 0.064 0.000 1.324 95 G CA -0.552 44.598 45.100 0.084 0.000 0.808 95 G HN 0.082 nan 8.290 nan 0.000 0.535 96 L N -1.548 119.714 121.223 0.065 0.000 2.393 96 L HA 0.966 5.314 4.340 0.014 0.000 0.260 96 L C -0.008 176.868 176.870 0.010 0.000 1.002 96 L CA -0.966 53.897 54.840 0.038 0.000 0.818 96 L CB 1.522 43.623 42.059 0.069 0.000 1.369 96 L HN 0.895 nan 8.230 nan 0.000 0.412 97 T N -3.547 110.991 114.554 -0.027 0.000 2.896 97 T HA 0.502 4.860 4.350 0.014 0.000 0.297 97 T C 0.406 175.046 174.700 -0.101 0.000 1.108 97 T CA -0.550 61.529 62.100 -0.034 0.000 1.004 97 T CB 1.880 70.737 68.868 -0.018 0.000 1.159 97 T HN 0.728 nan 8.240 nan 0.000 0.499 98 E N 0.588 120.740 120.200 -0.079 0.000 2.077 98 E HA -0.045 4.313 4.350 0.014 0.000 0.193 98 E C -0.945 175.588 176.600 -0.112 0.000 0.989 98 E CA 1.198 57.515 56.400 -0.139 0.000 0.800 98 E CB -1.058 28.672 29.700 0.049 0.000 0.746 98 E HN 0.533 nan 8.360 nan 0.000 0.452 99 P HA -0.173 nan 4.420 nan 0.000 0.215 99 P C 1.549 178.832 177.300 -0.030 0.000 1.153 99 P CA 0.877 63.971 63.100 -0.010 0.000 0.853 99 P CB 0.016 31.717 31.700 0.001 0.000 0.788 100 L N -1.076 120.118 121.223 -0.050 0.000 2.056 100 L HA -0.110 4.239 4.340 0.014 0.000 0.207 100 L C 2.143 178.976 176.870 -0.063 0.000 1.078 100 L CA 1.752 56.567 54.840 -0.042 0.000 0.749 100 L CB -1.367 40.670 42.059 -0.037 0.000 0.901 100 L HN -0.126 nan 8.230 nan 0.000 0.433 101 L N -0.534 120.585 121.223 -0.172 0.000 2.046 101 L HA -0.226 4.122 4.340 0.014 0.000 0.208 101 L C 2.673 179.457 176.870 -0.143 0.000 1.077 101 L CA 1.611 56.286 54.840 -0.274 0.000 0.747 101 L CB -0.558 41.030 42.059 -0.785 0.000 0.896 101 L HN 0.326 nan 8.230 nan 0.000 0.432 102 K N 0.223 120.569 120.400 -0.090 0.000 1.985 102 K HA -0.179 4.149 4.320 0.014 0.000 0.210 102 K C 2.165 178.826 176.600 0.101 0.000 1.047 102 K CA 1.383 57.748 56.287 0.129 0.000 0.932 102 K CB -0.168 32.426 32.500 0.157 0.000 0.716 102 K HN 0.243 nan 8.250 nan 0.000 0.439 103 A N 0.973 123.830 122.820 0.062 0.000 1.986 103 A HA -0.172 4.156 4.320 0.014 0.000 0.220 103 A C 2.242 179.884 177.584 0.097 0.000 1.171 103 A CA 2.026 54.101 52.037 0.064 0.000 0.640 103 A CB -0.735 18.287 19.000 0.038 0.000 0.811 103 A HN 0.515 nan 8.150 nan 0.000 0.451 104 A N -0.258 122.632 122.820 0.116 0.000 1.873 104 A HA -0.088 4.240 4.320 0.014 0.000 0.215 104 A C 2.420 180.209 177.584 0.341 0.000 1.186 104 A CA 2.404 54.566 52.037 0.210 0.000 0.616 104 A CB -1.399 17.731 19.000 0.217 0.000 0.823 104 A HN 0.795 nan 8.150 nan 0.000 0.442 105 T N -1.803 112.891 114.554 0.232 0.000 2.962 105 T HA -0.075 4.284 4.350 0.014 0.000 0.270 105 T C 1.401 176.156 174.700 0.092 0.000 1.088 105 T CA 1.501 63.665 62.100 0.108 0.000 1.127 105 T CB -0.289 68.604 68.868 0.042 0.000 0.883 105 T HN 0.660 nan 8.240 nan 0.000 0.493 106 E N 1.147 121.417 120.200 0.118 0.000 2.190 106 E HA 0.222 4.580 4.350 0.014 0.000 0.191 106 E C 1.825 178.493 176.600 0.112 0.000 0.978 106 E CA 0.175 56.628 56.400 0.088 0.000 0.839 106 E CB -0.238 29.505 29.700 0.072 0.000 0.787 106 E HN 0.632 nan 8.360 nan 0.000 0.473 107 G N 0.888 109.779 108.800 0.152 0.000 2.418 107 G HA2 -0.052 3.916 3.960 0.014 0.000 0.276 107 G HA3 -0.052 3.916 3.960 0.014 0.000 0.276 107 G C 0.988 176.002 174.900 0.191 0.000 1.442 107 G CA 1.011 46.197 45.100 0.142 0.000 1.066 107 G HN 0.264 nan 8.290 nan 0.000 0.553 108 T N -2.607 112.037 114.554 0.149 0.000 2.954 108 T HA 0.272 4.630 4.350 0.014 0.000 0.252 108 T C 1.064 175.811 174.700 0.078 0.000 0.983 108 T CA 0.330 62.525 62.100 0.159 0.000 0.941 108 T CB -0.277 68.639 68.868 0.080 0.000 1.141 108 T HN 0.668 nan 8.240 nan 0.000 0.500 109 I N 0.631 121.147 120.570 -0.090 0.000 2.577 109 I HA 0.665 4.843 4.170 0.014 0.000 0.305 109 I C -2.859 172.723 176.117 -0.891 0.000 0.986 109 I CA -3.134 57.965 61.300 -0.334 0.000 1.189 109 I CB 1.576 39.450 38.000 -0.211 0.000 1.355 109 I HN -0.243 nan 8.210 nan 0.000 0.476 110 P HA 0.146 nan 4.420 nan 0.000 0.271 110 P C -1.055 175.661 177.300 -0.973 0.000 1.216 110 P CA -0.223 61.690 63.100 -1.978 0.000 0.776 110 P CB 1.608 32.641 31.700 -1.111 0.000 0.881 111 L N 4.370 125.070 121.223 -0.871 0.000 2.313 111 L HA 0.497 4.845 4.340 0.014 0.000 0.283 111 L C -0.941 175.830 176.870 -0.165 0.000 1.013 111 L CA -0.572 54.111 54.840 -0.261 0.000 0.816 111 L CB 0.988 43.024 42.059 -0.039 0.000 1.236 111 L HN 0.122 nan 8.230 nan 0.000 0.419 112 I N 8.006 128.510 120.570 -0.110 0.000 2.428 112 I HA 0.435 4.613 4.170 0.014 0.000 0.279 112 I C -2.212 173.893 176.117 -0.020 0.000 1.040 112 I CA -1.712 59.527 61.300 -0.102 0.000 1.171 112 I CB 1.175 39.119 38.000 -0.093 0.000 1.312 112 I HN 0.495 nan 8.210 nan 0.000 0.470 113 P HA 0.292 nan 4.420 nan 0.000 0.286 113 P C 0.066 177.508 177.300 0.236 0.000 1.261 113 P CA -0.328 62.836 63.100 0.107 0.000 0.821 113 P CB 1.509 33.285 31.700 0.126 0.000 1.013 114 G N 2.245 111.159 108.800 0.190 0.000 2.444 114 G HA2 0.566 4.534 3.960 0.014 0.000 0.268 114 G HA3 0.566 4.534 3.960 0.014 0.000 0.268 114 G C -0.372 174.687 174.900 0.265 0.000 1.203 114 G CA -0.501 44.751 45.100 0.253 0.000 0.835 114 G HN 0.590 nan 8.290 nan 0.000 0.543 115 I N -1.934 118.810 120.570 0.291 0.000 2.894 115 I HA 0.679 4.857 4.170 0.014 0.000 0.302 115 I C 0.199 176.400 176.117 0.141 0.000 1.188 115 I CA -0.779 60.640 61.300 0.199 0.000 1.014 115 I CB 2.114 40.206 38.000 0.153 0.000 1.242 115 I HN 0.237 nan 8.210 nan 0.000 0.430 116 S N 0.413 116.149 115.700 0.060 0.000 2.670 116 S HA 0.215 4.693 4.470 0.014 0.000 0.241 116 S C 0.656 175.296 174.600 0.066 0.000 1.077 116 S CA 0.615 58.790 58.200 -0.042 0.000 0.899 116 S CB 0.309 63.456 63.200 -0.089 0.000 0.835 116 S HN 0.948 nan 8.310 nan 0.000 0.481 117 T N -1.163 113.429 114.554 0.062 0.000 2.940 117 T HA 0.590 4.949 4.350 0.014 0.000 0.288 117 T C 1.071 175.786 174.700 0.026 0.000 1.045 117 T CA -0.613 61.522 62.100 0.058 0.000 1.018 117 T CB 1.387 70.277 68.868 0.037 0.000 1.151 117 T HN -0.193 nan 8.240 nan 0.000 0.529 118 V N 1.420 121.353 119.914 0.031 0.000 2.515 118 V HA -0.117 4.011 4.120 0.014 0.000 0.250 118 V C 2.861 178.942 176.094 -0.022 0.000 1.058 118 V CA 2.145 64.441 62.300 -0.007 0.000 1.064 118 V CB -0.963 30.943 31.823 0.138 0.000 0.675 118 V HN 1.009 nan 8.190 nan 0.000 0.461 119 S N -0.418 115.296 115.700 0.023 0.000 2.383 119 S HA -0.193 4.285 4.470 0.014 0.000 0.227 119 S C 1.918 176.521 174.600 0.006 0.000 1.026 119 S CA 1.462 59.680 58.200 0.030 0.000 0.981 119 S CB -0.159 63.066 63.200 0.041 0.000 0.818 119 S HN 0.710 nan 8.310 nan 0.000 0.472 120 E N 0.648 120.843 120.200 -0.007 0.000 2.072 120 E HA -0.071 4.287 4.350 0.014 0.000 0.190 120 E C 2.056 178.608 176.600 -0.080 0.000 0.982 120 E CA 0.676 57.073 56.400 -0.004 0.000 0.803 120 E CB -0.199 29.514 29.700 0.023 0.000 0.755 120 E HN 0.264 nan 8.360 nan 0.000 0.453 121 L N 0.657 121.757 121.223 -0.206 0.000 2.046 121 L HA -0.170 4.178 4.340 0.014 0.000 0.208 121 L C 2.080 178.720 176.870 -0.382 0.000 1.077 121 L CA 1.730 56.264 54.840 -0.510 0.000 0.747 121 L CB -0.207 41.490 42.059 -0.604 0.000 0.896 121 L HN 0.140 nan 8.230 nan 0.000 0.432 122 M N -1.543 117.936 119.600 -0.202 0.000 2.229 122 M HA -0.164 4.324 4.480 0.014 0.000 0.264 122 M C 2.076 178.409 176.300 0.055 0.000 1.063 122 M CA 1.394 56.670 55.300 -0.041 0.000 1.114 122 M CB -0.421 32.214 32.600 0.057 0.000 1.387 122 M HN 0.392 nan 8.290 nan 0.000 0.420 123 L N 0.580 121.844 121.223 0.068 0.000 2.017 123 L HA -0.013 4.335 4.340 0.014 0.000 0.208 123 L C 2.330 179.358 176.870 0.262 0.000 1.073 123 L CA 2.198 57.135 54.840 0.161 0.000 0.745 123 L CB -1.354 40.781 42.059 0.126 0.000 0.894 123 L HN 0.238 nan 8.230 nan 0.000 0.432 124 G N -0.628 108.307 108.800 0.225 0.000 2.440 124 G HA2 -0.311 3.657 3.960 0.014 0.000 0.218 124 G HA3 -0.311 3.657 3.960 0.014 0.000 0.218 124 G C 1.555 176.726 174.900 0.452 0.000 1.154 124 G CA 1.154 46.506 45.100 0.420 0.000 0.767 124 G HN 0.446 nan 8.290 nan 0.000 0.552 125 M N 0.485 120.275 119.600 0.317 0.000 2.296 125 M HA -0.003 4.485 4.480 0.014 0.000 0.265 125 M C 1.658 178.069 176.300 0.185 0.000 1.064 125 M CA 0.942 56.393 55.300 0.252 0.000 1.109 125 M CB -0.097 32.589 32.600 0.144 0.000 1.396 125 M HN 0.024 nan 8.290 nan 0.000 0.430 126 D N -0.607 119.905 120.400 0.187 0.000 2.310 126 D HA -0.107 4.542 4.640 0.014 0.000 0.212 126 D C 0.903 177.189 176.300 -0.022 0.000 0.965 126 D CA 1.211 55.260 54.000 0.081 0.000 0.879 126 D CB -0.036 40.810 40.800 0.077 0.000 0.921 126 D HN 0.396 nan 8.370 nan 0.000 0.510 127 Y N -0.711 119.627 120.300 0.064 0.000 2.485 127 Y HA 0.310 4.868 4.550 0.014 0.000 0.260 127 Y C 1.791 177.688 175.900 -0.006 0.000 1.173 127 Y CA 0.158 58.277 58.100 0.032 0.000 1.252 127 Y CB 0.739 39.231 38.460 0.053 0.000 1.123 127 Y HN -0.002 nan 8.280 nan 0.000 0.524 128 G N 0.298 109.164 108.800 0.110 0.000 2.179 128 G HA2 -0.273 3.695 3.960 0.014 0.000 0.260 128 G HA3 -0.273 3.695 3.960 0.014 0.000 0.260 128 G C 0.094 175.007 174.900 0.021 0.000 0.977 128 G CA -0.009 45.111 45.100 0.033 0.000 0.641 128 G HN 0.228 nan 8.290 nan 0.000 0.533 129 L N -0.245 121.027 121.223 0.081 0.000 2.397 129 L HA 0.464 4.813 4.340 0.014 0.000 0.271 129 L C 1.277 178.141 176.870 -0.009 0.000 1.148 129 L CA -0.378 54.426 54.840 -0.060 0.000 0.825 129 L CB 0.928 42.836 42.059 -0.252 0.000 1.117 129 L HN -0.096 nan 8.230 nan 0.000 0.456 130 K N 0.878 121.202 120.400 -0.127 0.000 2.450 130 K HA 0.229 4.558 4.320 0.014 0.000 0.206 130 K C -0.286 176.244 176.600 -0.117 0.000 1.148 130 K CA 0.136 56.431 56.287 0.013 0.000 1.014 130 K CB 0.852 33.359 32.500 0.013 0.000 0.966 130 K HN 0.466 nan 8.250 nan 0.000 0.566 131 E N 0.257 120.216 120.200 -0.400 0.000 2.171 131 E HA 0.517 4.875 4.350 0.014 0.000 0.271 131 E C -1.085 175.123 176.600 -0.654 0.000 0.916 131 E CA -0.347 55.845 56.400 -0.346 0.000 0.774 131 E CB 1.012 30.593 29.700 -0.197 0.000 1.128 131 E HN -0.168 nan 8.360 nan 0.000 0.403 132 F N 0.617 120.470 119.950 -0.163 0.000 2.613 132 F HA 0.428 4.963 4.527 0.013 0.000 0.314 132 F C 0.067 175.999 175.800 0.220 0.000 1.075 132 F CA -1.137 56.878 58.000 0.025 0.000 0.945 132 F CB 1.591 40.628 39.000 0.062 0.000 1.310 132 F HN 0.104 nan 8.300 nan 0.000 0.467 133 K N 1.386 122.050 120.400 0.440 0.000 2.172 133 K HA 0.432 4.760 4.320 0.014 0.000 0.276 133 K C -1.612 175.317 176.600 0.549 0.000 1.013 133 K CA -0.348 56.175 56.287 0.392 0.000 0.913 133 K CB 0.776 33.413 32.500 0.228 0.000 1.055 133 K HN 0.558 nan 8.250 nan 0.000 0.461 134 F N 6.646 126.790 119.950 0.322 0.000 2.293 134 F HA 0.377 4.912 4.527 0.013 0.000 0.370 134 F C -1.752 174.176 175.800 0.213 0.000 1.090 134 F CA -1.154 56.969 58.000 0.205 0.000 1.133 134 F CB 0.171 39.196 39.000 0.042 0.000 1.360 134 F HN 0.478 nan 8.300 nan 0.000 0.489 135 F N 8.536 128.364 119.950 -0.204 0.000 2.569 135 F HA 0.672 5.207 4.527 0.013 0.000 0.312 135 F C -2.775 172.872 175.800 -0.256 0.000 1.109 135 F CA -2.520 55.358 58.000 -0.204 0.000 0.919 135 F CB 2.184 41.152 39.000 -0.053 0.000 1.211 135 F HN 0.199 nan 8.300 nan 0.000 0.446 136 P HA 0.242 nan 4.420 nan 0.000 0.293 136 P C -0.138 176.795 177.300 -0.611 0.000 1.313 136 P CA 0.022 62.411 63.100 -1.185 0.000 0.787 136 P CB 1.537 32.519 31.700 -1.197 0.000 0.910 137 A N 5.563 128.155 122.820 -0.381 0.000 1.873 137 A HA -0.282 4.046 4.320 0.014 0.000 0.219 137 A C 2.071 179.637 177.584 -0.029 0.000 1.269 137 A CA 1.841 53.782 52.037 -0.161 0.000 0.671 137 A CB -1.327 17.641 19.000 -0.055 0.000 0.842 137 A HN 0.531 nan 8.150 nan 0.000 0.460 138 E N -0.533 119.664 120.200 -0.005 0.000 2.033 138 E HA -0.220 4.138 4.350 0.014 0.000 0.199 138 E C 2.430 179.007 176.600 -0.040 0.000 1.011 138 E CA 1.471 57.893 56.400 0.037 0.000 0.815 138 E CB -0.945 28.763 29.700 0.013 0.000 0.755 138 E HN 0.629 nan 8.360 nan 0.000 0.451 139 A N 1.953 124.693 122.820 -0.133 0.000 1.948 139 A HA -0.231 4.098 4.320 0.014 0.000 0.220 139 A C 1.898 179.397 177.584 -0.142 0.000 1.177 139 A CA 1.803 53.754 52.037 -0.143 0.000 0.636 139 A CB -0.618 18.260 19.000 -0.204 0.000 0.815 139 A HN 0.154 nan 8.150 nan 0.000 0.449 140 N N -0.931 117.631 118.700 -0.230 0.000 2.443 140 N HA 0.040 4.788 4.740 0.014 0.000 0.184 140 N C 1.141 176.659 175.510 0.013 0.000 1.037 140 N CA 1.434 54.349 53.050 -0.225 0.000 0.896 140 N CB -0.032 38.008 38.487 -0.745 0.000 0.959 140 N HN 0.761 nan 8.380 nan 0.000 0.442 141 G N -1.982 106.849 108.800 0.052 0.000 2.155 141 G HA2 0.053 4.021 3.960 0.014 0.000 0.130 141 G HA3 0.053 4.021 3.960 0.014 0.000 0.130 141 G C 0.631 175.610 174.900 0.132 0.000 1.027 141 G CA 0.220 45.373 45.100 0.089 0.000 0.705 141 G HN 0.627 nan 8.290 nan 0.000 0.496 142 G N -0.691 108.234 108.800 0.207 0.000 2.602 142 G HA2 -0.186 3.782 3.960 0.014 0.000 0.306 142 G HA3 -0.186 3.782 3.960 0.014 0.000 0.306 142 G C 1.380 176.333 174.900 0.088 0.000 1.301 142 G CA 1.509 46.758 45.100 0.247 0.000 0.974 142 G HN 1.238 nan 8.290 nan 0.000 0.547 143 V N 1.012 120.767 119.914 -0.264 0.000 2.287 143 V HA -0.200 3.928 4.120 0.014 0.000 0.248 143 V C 2.920 178.897 176.094 -0.194 0.000 1.053 143 V CA 3.092 65.152 62.300 -0.400 0.000 1.027 143 V CB -0.653 30.890 31.823 -0.468 0.000 0.646 143 V HN 0.669 nan 8.190 nan 0.000 0.447 144 K N -0.143 120.188 120.400 -0.116 0.000 2.147 144 K HA -0.134 4.194 4.320 0.014 0.000 0.205 144 K C 2.290 178.853 176.600 -0.061 0.000 1.049 144 K CA 1.341 57.583 56.287 -0.076 0.000 0.936 144 K CB -0.376 32.097 32.500 -0.046 0.000 0.722 144 K HN 0.501 nan 8.250 nan 0.000 0.446 145 A N 1.587 124.390 122.820 -0.028 0.000 1.845 145 A HA -0.190 4.138 4.320 0.014 0.000 0.215 145 A C 2.061 179.547 177.584 -0.162 0.000 1.195 145 A CA 1.230 53.261 52.037 -0.010 0.000 0.616 145 A CB -0.692 18.408 19.000 0.168 0.000 0.832 145 A HN 0.135 nan 8.150 nan 0.000 0.443 146 L N 0.216 121.234 121.223 -0.343 0.000 2.021 146 L HA -0.286 4.062 4.340 0.014 0.000 0.215 146 L C 2.751 179.468 176.870 -0.256 0.000 1.074 146 L CA 2.421 56.937 54.840 -0.540 0.000 0.760 146 L CB -1.009 40.730 42.059 -0.534 0.000 0.889 146 L HN 0.550 nan 8.230 nan 0.000 0.433 147 Q N -1.645 118.061 119.800 -0.157 0.000 2.124 147 Q HA -0.165 4.183 4.340 0.014 0.000 0.202 147 Q C 2.234 178.207 176.000 -0.045 0.000 0.977 147 Q CA 1.426 57.181 55.803 -0.080 0.000 0.850 147 Q CB -0.359 28.337 28.738 -0.070 0.000 0.901 147 Q HN 0.611 nan 8.270 nan 0.000 0.429 148 A N 1.231 124.022 122.820 -0.048 0.000 1.902 148 A HA -0.166 4.162 4.320 0.014 0.000 0.217 148 A C 2.060 179.659 177.584 0.025 0.000 1.181 148 A CA 1.129 53.159 52.037 -0.011 0.000 0.623 148 A CB -0.588 18.409 19.000 -0.005 0.000 0.818 148 A HN 0.301 nan 8.150 nan 0.000 0.443 149 I N -0.227 120.353 120.570 0.017 0.000 2.315 149 I HA -0.245 3.933 4.170 0.014 0.000 0.248 149 I C 2.877 179.131 176.117 0.227 0.000 1.117 149 I CA 0.865 62.248 61.300 0.138 0.000 1.404 149 I CB -0.346 37.660 38.000 0.010 0.000 1.071 149 I HN 0.350 nan 8.210 nan 0.000 0.419 150 A N 1.160 124.054 122.820 0.123 0.000 2.032 150 A HA -0.154 4.174 4.320 0.014 0.000 0.221 150 A C 2.383 180.021 177.584 0.089 0.000 1.165 150 A CA 1.844 53.962 52.037 0.135 0.000 0.645 150 A CB -1.326 17.719 19.000 0.075 0.000 0.807 150 A HN 0.482 nan 8.150 nan 0.000 0.453 151 G N 0.660 109.487 108.800 0.046 0.000 2.511 151 G HA2 -0.184 3.784 3.960 0.014 0.000 0.216 151 G HA3 -0.184 3.784 3.960 0.014 0.000 0.216 151 G C 0.154 175.005 174.900 -0.081 0.000 1.218 151 G CA 1.240 46.334 45.100 -0.011 0.000 0.788 151 G HN 0.589 nan 8.290 nan 0.000 0.560 152 P HA 0.116 nan 4.420 nan 0.000 0.231 152 P C -0.437 176.407 177.300 -0.759 0.000 1.168 152 P CA 0.527 63.306 63.100 -0.535 0.000 0.779 152 P CB 0.135 31.383 31.700 -0.753 0.000 0.844 153 F N 0.523 120.496 119.950 0.038 0.000 2.691 153 F HA 0.252 4.788 4.527 0.014 0.000 0.371 153 F C 1.398 177.233 175.800 0.058 0.000 1.159 153 F CA -0.670 57.359 58.000 0.049 0.000 1.174 153 F CB 0.545 39.583 39.000 0.064 0.000 1.419 153 F HN -0.220 nan 8.300 nan 0.000 0.514 154 S N -0.244 115.544 115.700 0.147 0.000 2.527 154 S HA -0.067 4.411 4.470 0.014 0.000 0.222 154 S C 1.249 175.913 174.600 0.106 0.000 0.985 154 S CA 0.460 58.727 58.200 0.111 0.000 0.921 154 S CB -0.070 63.163 63.200 0.055 0.000 0.772 154 S HN 0.678 nan 8.310 nan 0.000 0.529 155 Q N 0.605 120.475 119.800 0.116 0.000 2.376 155 Q HA 0.260 4.608 4.340 0.014 0.000 0.206 155 Q C -0.070 175.971 176.000 0.069 0.000 0.921 155 Q CA 0.057 55.911 55.803 0.084 0.000 0.911 155 Q CB 0.270 29.055 28.738 0.077 0.000 1.032 155 Q HN 0.380 nan 8.270 nan 0.000 0.510 156 V N 2.525 122.490 119.914 0.085 0.000 2.655 156 V HA 0.043 4.171 4.120 0.014 0.000 0.300 156 V C 0.350 176.359 176.094 -0.142 0.000 1.044 156 V CA 0.270 62.546 62.300 -0.039 0.000 1.095 156 V CB 0.633 32.394 31.823 -0.103 0.000 0.952 156 V HN 0.195 nan 8.190 nan 0.000 0.485 157 R N 3.230 123.571 120.500 -0.264 0.000 2.740 157 R HA 0.651 5.000 4.340 0.014 0.000 0.282 157 R C -1.236 174.835 176.300 -0.382 0.000 0.969 157 R CA -0.496 55.494 56.100 -0.182 0.000 0.918 157 R CB 1.872 32.142 30.300 -0.051 0.000 1.175 157 R HN 0.530 nan 8.270 nan 0.000 0.464 158 F N -0.484 119.536 119.950 0.116 0.000 2.593 158 F HA 0.433 4.968 4.527 0.013 0.000 0.320 158 F C 0.140 176.018 175.800 0.130 0.000 1.060 158 F CA -0.951 57.137 58.000 0.147 0.000 0.940 158 F CB 1.721 40.793 39.000 0.119 0.000 1.268 158 F HN 0.353 nan 8.300 nan 0.000 0.475 159 C N 5.220 124.745 119.300 0.376 0.000 2.647 159 C HA 0.520 4.988 4.460 0.014 0.000 0.273 159 C C -2.652 172.509 174.990 0.284 0.000 1.088 159 C CA -2.362 56.801 59.018 0.242 0.000 1.529 159 C CB -0.740 27.081 27.740 0.135 0.000 1.810 159 C HN 0.422 nan 8.230 nan 0.000 0.422 160 P HA 0.341 nan 4.420 nan 0.000 0.271 160 P C -0.426 176.932 177.300 0.096 0.000 1.216 160 P CA 0.703 63.950 63.100 0.245 0.000 0.776 160 P CB 1.242 33.062 31.700 0.200 0.000 0.881 161 T N 0.793 115.433 114.554 0.144 0.000 2.933 161 T HA 0.679 5.037 4.350 0.014 0.000 0.305 161 T C -0.461 174.362 174.700 0.204 0.000 1.092 161 T CA -0.188 62.014 62.100 0.169 0.000 1.008 161 T CB 1.674 70.680 68.868 0.230 0.000 1.102 161 T HN 0.703 nan 8.240 nan 0.000 0.469 162 G N 0.474 109.359 108.800 0.142 0.000 3.199 162 G HA2 0.427 4.395 3.960 0.014 0.000 0.680 162 G HA3 0.427 4.395 3.960 0.014 0.000 0.680 162 G C 0.640 175.524 174.900 -0.027 0.000 1.197 162 G CA 0.081 45.206 45.100 0.041 0.000 1.143 162 G HN 1.742 nan 8.290 nan 0.000 0.492 163 G N 0.154 108.965 108.800 0.019 0.000 2.143 163 G HA2 -0.173 3.795 3.960 0.014 0.000 0.248 163 G HA3 -0.173 3.795 3.960 0.014 0.000 0.248 163 G C 0.437 175.350 174.900 0.023 0.000 0.991 163 G CA 0.577 45.685 45.100 0.014 0.000 0.689 163 G HN 1.525 nan 8.290 nan 0.000 0.522 164 I N 1.525 122.116 120.570 0.035 0.000 2.359 164 I HA 0.611 4.789 4.170 0.014 0.000 0.294 164 I C 0.657 176.779 176.117 0.008 0.000 0.987 164 I CA -0.048 61.272 61.300 0.032 0.000 1.225 164 I CB 1.810 39.814 38.000 0.008 0.000 1.366 164 I HN 0.381 nan 8.210 nan 0.000 0.466 165 S N 5.929 121.461 115.700 -0.280 0.000 2.705 165 S HA 0.519 4.997 4.470 0.014 0.000 0.280 165 S C -2.375 171.552 174.600 -1.123 0.000 1.174 165 S CA -1.125 56.478 58.200 -0.995 0.000 0.823 165 S CB 1.893 64.727 63.200 -0.609 0.000 1.162 165 S HN 0.365 nan 8.310 nan 0.000 0.487 166 P HA -0.089 nan 4.420 nan 0.000 0.220 166 P C 1.309 178.476 177.300 -0.222 0.000 1.144 166 P CA 1.813 64.372 63.100 -0.901 0.000 0.800 166 P CB -0.384 30.891 31.700 -0.709 0.000 0.772 167 A N 0.682 123.353 122.820 -0.249 0.000 2.066 167 A HA -0.126 4.202 4.320 0.014 0.000 0.218 167 A C 1.768 179.366 177.584 0.024 0.000 1.157 167 A CA 1.681 53.670 52.037 -0.081 0.000 0.670 167 A CB -0.780 18.160 19.000 -0.100 0.000 0.804 167 A HN 0.385 nan 8.150 nan 0.000 0.453 168 N N -2.289 116.455 118.700 0.073 0.000 2.067 168 N HA -0.058 4.690 4.740 0.014 0.000 0.227 168 N C 1.091 176.814 175.510 0.354 0.000 1.348 168 N CA 0.481 53.642 53.050 0.185 0.000 0.879 168 N CB -0.982 37.614 38.487 0.182 0.000 1.109 168 N HN 0.615 nan 8.380 nan 0.000 0.501 169 Y N 0.940 121.285 120.300 0.075 0.000 2.384 169 Y HA 0.080 4.639 4.550 0.015 0.000 0.289 169 Y C 1.841 177.864 175.900 0.204 0.000 1.152 169 Y CA 0.439 58.643 58.100 0.174 0.000 1.258 169 Y CB -0.203 38.369 38.460 0.187 0.000 0.979 169 Y HN -0.127 nan 8.280 nan 0.000 0.549 170 R N 0.812 121.283 120.500 -0.049 0.000 2.115 170 R HA -0.108 4.240 4.340 0.014 0.000 0.226 170 R C 1.588 177.882 176.300 -0.010 0.000 1.100 170 R CA 1.323 57.313 56.100 -0.183 0.000 0.980 170 R CB -0.225 29.980 30.300 -0.158 0.000 0.875 170 R HN 0.460 nan 8.270 nan 0.000 0.445 171 D N -0.115 120.324 120.400 0.065 0.000 2.144 171 D HA -0.180 4.468 4.640 0.014 0.000 0.199 171 D C 1.535 177.807 176.300 -0.047 0.000 0.984 171 D CA 1.472 55.467 54.000 -0.009 0.000 0.834 171 D CB -0.102 40.672 40.800 -0.043 0.000 0.955 171 D HN 0.281 nan 8.370 nan 0.000 0.465 172 Y N 0.730 121.051 120.300 0.034 0.000 2.231 172 Y HA 0.054 4.613 4.550 0.014 0.000 0.294 172 Y C 2.522 178.439 175.900 0.029 0.000 1.120 172 Y CA 0.322 58.451 58.100 0.048 0.000 1.141 172 Y CB -0.496 38.027 38.460 0.106 0.000 1.022 172 Y HN -0.135 nan 8.280 nan 0.000 0.523 173 L N -0.530 120.796 121.223 0.172 0.000 2.189 173 L HA -0.274 4.074 4.340 0.014 0.000 0.214 173 L C 2.535 179.425 176.870 0.033 0.000 1.097 173 L CA 1.065 55.947 54.840 0.071 0.000 0.764 173 L CB -0.726 41.312 42.059 -0.035 0.000 0.900 173 L HN 0.250 nan 8.230 nan 0.000 0.436 174 A N -0.158 122.669 122.820 0.012 0.000 2.015 174 A HA -0.018 4.310 4.320 0.014 0.000 0.219 174 A C 1.246 178.833 177.584 0.006 0.000 1.163 174 A CA 0.478 52.513 52.037 -0.004 0.000 0.646 174 A CB -0.513 18.473 19.000 -0.022 0.000 0.806 174 A HN 0.272 nan 8.150 nan 0.000 0.448 175 L N 0.589 121.821 121.223 0.016 0.000 2.453 175 L HA 0.013 4.361 4.340 0.014 0.000 0.272 175 L C 1.716 178.613 176.870 0.044 0.000 1.182 175 L CA -0.168 54.683 54.840 0.019 0.000 0.858 175 L CB 0.676 42.744 42.059 0.014 0.000 1.120 175 L HN 0.524 nan 8.230 nan 0.000 0.474 176 K N 0.714 121.137 120.400 0.038 0.000 2.103 176 K HA -0.157 4.171 4.320 0.014 0.000 0.207 176 K C 1.640 178.286 176.600 0.076 0.000 1.048 176 K CA 1.676 57.992 56.287 0.048 0.000 0.930 176 K CB -0.261 32.263 32.500 0.039 0.000 0.716 176 K HN 0.665 nan 8.250 nan 0.000 0.444 177 S N 0.475 116.237 115.700 0.103 0.000 2.603 177 S HA 0.058 4.536 4.470 0.014 0.000 0.229 177 S C 0.625 175.359 174.600 0.224 0.000 0.972 177 S CA -0.289 58.016 58.200 0.175 0.000 0.935 177 S CB -0.116 63.227 63.200 0.239 0.000 0.769 177 S HN 0.087 nan 8.310 nan 0.000 0.536 178 V N 2.320 122.336 119.914 0.169 0.000 2.398 178 V HA 0.361 4.489 4.120 0.014 0.000 0.286 178 V C 0.828 176.998 176.094 0.127 0.000 1.026 178 V CA -0.546 61.866 62.300 0.187 0.000 0.868 178 V CB 1.387 33.327 31.823 0.194 0.000 0.982 178 V HN 0.375 nan 8.190 nan 0.000 0.443 179 L N 3.785 125.078 121.223 0.117 0.000 2.221 179 L HA 0.207 4.555 4.340 0.014 0.000 0.202 179 L C 0.888 177.797 176.870 0.066 0.000 1.074 179 L CA 0.778 55.659 54.840 0.068 0.000 0.795 179 L CB 0.401 42.483 42.059 0.039 0.000 0.960 179 L HN 0.870 nan 8.230 nan 0.000 0.458 180 C N -2.816 116.537 119.300 0.088 0.000 3.284 180 C HA 0.622 5.090 4.460 0.014 0.000 0.348 180 C C -0.939 174.126 174.990 0.124 0.000 1.448 180 C CA -1.217 57.854 59.018 0.089 0.000 1.223 180 C CB 1.256 29.022 27.740 0.044 0.000 1.588 180 C HN -0.066 nan 8.230 nan 0.000 0.451 181 I N 1.417 122.069 120.570 0.138 0.000 2.693 181 I HA 0.733 4.911 4.170 0.014 0.000 0.303 181 I C 0.672 176.856 176.117 0.112 0.000 1.025 181 I CA 0.008 61.402 61.300 0.157 0.000 1.086 181 I CB 1.567 39.737 38.000 0.284 0.000 1.268 181 I HN 1.184 nan 8.210 nan 0.000 0.440 182 G N 1.912 110.772 108.800 0.100 0.000 2.415 182 G HA2 0.734 4.702 3.960 0.014 0.000 0.327 182 G HA3 0.734 4.702 3.960 0.014 0.000 0.327 182 G C -0.614 174.339 174.900 0.087 0.000 1.182 182 G CA -0.564 44.573 45.100 0.063 0.000 0.924 182 G HN 0.892 nan 8.290 nan 0.000 0.470 183 G N -0.579 108.217 108.800 -0.008 0.000 2.677 183 G HA2 0.525 4.493 3.960 0.014 0.000 0.291 183 G HA3 0.525 4.493 3.960 0.014 0.000 0.291 183 G C 0.335 175.178 174.900 -0.094 0.000 1.435 183 G CA 0.411 45.528 45.100 0.028 0.000 0.826 183 G HN 1.221 nan 8.290 nan 0.000 0.491 184 S N -1.527 114.196 115.700 0.037 0.000 2.540 184 S HA 0.029 4.507 4.470 0.014 0.000 0.222 184 S C 1.472 176.077 174.600 0.007 0.000 1.008 184 S CA 0.611 58.807 58.200 -0.007 0.000 0.939 184 S CB -0.331 62.901 63.200 0.053 0.000 0.865 184 S HN 1.102 nan 8.310 nan 0.000 0.499 185 W N 1.357 122.635 121.300 -0.037 0.000 2.721 185 W HA 0.325 4.992 4.660 0.013 0.000 0.245 185 W C 0.758 177.249 176.519 -0.047 0.000 1.276 185 W CA -0.138 57.178 57.345 -0.048 0.000 1.342 185 W CB -0.398 29.018 29.460 -0.074 0.000 1.135 185 W HN 0.189 nan 8.180 nan 0.000 0.654 186 L N 0.919 121.815 121.223 -0.544 0.000 2.313 186 L HA 0.070 4.418 4.340 0.014 0.000 0.214 186 L C 0.578 177.348 176.870 -0.166 0.000 1.119 186 L CA 0.834 55.418 54.840 -0.427 0.000 0.809 186 L CB -0.337 41.420 42.059 -0.503 0.000 0.933 186 L HN -0.043 nan 8.230 nan 0.000 0.449 187 V N 1.575 121.420 119.914 -0.114 0.000 2.383 187 V HA 0.276 4.404 4.120 0.014 0.000 0.261 187 V C -2.262 173.815 176.094 -0.028 0.000 0.987 187 V CA -1.353 60.911 62.300 -0.061 0.000 0.853 187 V CB 0.703 32.494 31.823 -0.053 0.000 1.095 187 V HN 0.069 nan 8.190 nan 0.000 0.461 188 P HA 0.194 nan 4.420 nan 0.000 0.271 188 P C 0.997 178.290 177.300 -0.011 0.000 1.226 188 P CA 0.198 63.300 63.100 0.005 0.000 0.765 188 P CB 1.789 33.499 31.700 0.016 0.000 0.835 189 A N 5.601 128.421 122.820 0.001 0.000 1.882 189 A HA -0.302 4.026 4.320 0.014 0.000 0.220 189 A C 1.942 179.522 177.584 -0.006 0.000 1.253 189 A CA 2.550 54.589 52.037 0.003 0.000 0.664 189 A CB -1.481 17.524 19.000 0.008 0.000 0.838 189 A HN 0.686 nan 8.150 nan 0.000 0.460 190 D N 0.276 120.671 120.400 -0.008 0.000 2.149 190 D HA -0.175 4.473 4.640 0.014 0.000 0.194 190 D C 1.924 178.200 176.300 -0.041 0.000 1.001 190 D CA 1.971 55.962 54.000 -0.016 0.000 0.849 190 D CB -0.905 39.888 40.800 -0.011 0.000 0.939 190 D HN 0.527 nan 8.370 nan 0.000 0.449 191 A N 0.469 123.255 122.820 -0.057 0.000 1.933 191 A HA -0.088 4.240 4.320 0.014 0.000 0.218 191 A C 2.297 179.768 177.584 -0.188 0.000 1.175 191 A CA 1.408 53.381 52.037 -0.107 0.000 0.628 191 A CB -0.759 18.184 19.000 -0.095 0.000 0.814 191 A HN 0.285 nan 8.150 nan 0.000 0.444 192 L N 0.866 122.002 121.223 -0.146 0.000 1.988 192 L HA -0.182 4.167 4.340 0.014 0.000 0.207 192 L C 2.611 179.403 176.870 -0.130 0.000 1.071 192 L CA 2.755 57.483 54.840 -0.186 0.000 0.744 192 L CB -0.862 41.188 42.059 -0.014 0.000 0.893 192 L HN 0.693 nan 8.230 nan 0.000 0.433 193 E N -0.626 119.593 120.200 0.031 0.000 2.153 193 E HA -0.201 4.157 4.350 0.014 0.000 0.194 193 E C 1.765 178.376 176.600 0.018 0.000 0.988 193 E CA 1.176 57.645 56.400 0.116 0.000 0.811 193 E CB -0.550 29.191 29.700 0.069 0.000 0.746 193 E HN 0.490 nan 8.360 nan 0.000 0.466 194 A N 1.241 124.027 122.820 -0.056 0.000 2.206 194 A HA 0.247 4.575 4.320 0.014 0.000 0.211 194 A C 1.876 179.388 177.584 -0.121 0.000 1.158 194 A CA 0.716 52.713 52.037 -0.068 0.000 0.761 194 A CB -0.689 18.271 19.000 -0.066 0.000 0.801 194 A HN 0.517 nan 8.150 nan 0.000 0.473 195 G N -0.122 108.529 108.800 -0.248 0.000 2.246 195 G HA2 -0.251 3.717 3.960 0.014 0.000 0.273 195 G HA3 -0.251 3.717 3.960 0.014 0.000 0.273 195 G C -0.067 174.587 174.900 -0.410 0.000 1.055 195 G CA 0.467 45.341 45.100 -0.377 0.000 0.851 195 G HN 0.513 nan 8.290 nan 0.000 0.500 196 D N -0.440 119.696 120.400 -0.439 0.000 2.767 196 D HA 0.412 5.060 4.640 0.014 0.000 0.241 196 D C 1.339 177.462 176.300 -0.294 0.000 1.187 196 D CA -0.874 52.974 54.000 -0.254 0.000 0.999 196 D CB -0.290 40.423 40.800 -0.146 0.000 1.042 196 D HN 0.414 nan 8.370 nan 0.000 0.510 197 Y N 0.168 120.439 120.300 -0.048 0.000 2.293 197 Y HA -0.111 4.442 4.550 0.005 0.000 0.291 197 Y C 1.934 177.816 175.900 -0.029 0.000 1.137 197 Y CA 0.631 58.704 58.100 -0.046 0.000 1.202 197 Y CB -0.031 38.397 38.460 -0.053 0.000 0.990 197 Y HN 0.206 nan 8.280 nan 0.000 0.537 198 D N 0.028 120.491 120.400 0.106 0.000 2.116 198 D HA -0.209 4.439 4.640 0.014 0.000 0.193 198 D C 2.218 178.538 176.300 0.033 0.000 0.998 198 D CA 1.422 55.459 54.000 0.061 0.000 0.836 198 D CB -0.233 40.592 40.800 0.043 0.000 0.951 198 D HN 0.173 nan 8.370 nan 0.000 0.449 199 R N 0.255 120.759 120.500 0.006 0.000 2.105 199 R HA -0.098 4.250 4.340 0.014 0.000 0.239 199 R C 2.250 178.553 176.300 0.005 0.000 1.135 199 R CA 0.957 57.058 56.100 0.000 0.000 0.967 199 R CB -0.258 30.029 30.300 -0.022 0.000 0.861 199 R HN 0.240 nan 8.270 nan 0.000 0.442 200 I N -0.044 120.523 120.570 -0.004 0.000 2.252 200 I HA -0.232 3.946 4.170 0.014 0.000 0.245 200 I C 2.049 178.173 176.117 0.013 0.000 1.102 200 I CA 1.484 62.782 61.300 -0.003 0.000 1.385 200 I CB -0.403 37.600 38.000 0.004 0.000 1.064 200 I HN 0.222 nan 8.210 nan 0.000 0.414 201 T N 0.415 114.989 114.554 0.034 0.000 2.746 201 T HA -0.204 4.154 4.350 0.014 0.000 0.267 201 T C 1.915 176.633 174.700 0.030 0.000 1.039 201 T CA 1.483 63.602 62.100 0.031 0.000 1.142 201 T CB -0.157 68.734 68.868 0.038 0.000 0.866 201 T HN 0.105 nan 8.240 nan 0.000 0.444 202 K N 1.318 121.738 120.400 0.034 0.000 2.057 202 K HA 0.071 4.399 4.320 0.014 0.000 0.207 202 K C 2.044 178.677 176.600 0.055 0.000 1.049 202 K CA 1.261 57.573 56.287 0.041 0.000 0.931 202 K CB -0.784 31.739 32.500 0.038 0.000 0.714 202 K HN 0.312 nan 8.250 nan 0.000 0.440 203 L N -0.122 121.133 121.223 0.054 0.000 2.046 203 L HA -0.133 4.215 4.340 0.014 0.000 0.208 203 L C 2.472 179.380 176.870 0.063 0.000 1.077 203 L CA 1.339 56.231 54.840 0.087 0.000 0.747 203 L CB -0.668 41.435 42.059 0.073 0.000 0.896 203 L HN 0.287 nan 8.230 nan 0.000 0.432 204 A N 0.052 122.873 122.820 0.002 0.000 1.877 204 A HA -0.254 4.074 4.320 0.014 0.000 0.216 204 A C 2.415 180.020 177.584 0.036 0.000 1.186 204 A CA 1.828 53.853 52.037 -0.021 0.000 0.620 204 A CB -0.601 18.379 19.000 -0.032 0.000 0.822 204 A HN 0.334 nan 8.150 nan 0.000 0.443 205 R N -0.083 120.444 120.500 0.045 0.000 2.083 205 R HA -0.182 4.166 4.340 0.014 0.000 0.237 205 R C 2.013 178.366 176.300 0.089 0.000 1.137 205 R CA 1.934 58.069 56.100 0.058 0.000 0.951 205 R CB -0.301 30.027 30.300 0.048 0.000 0.851 205 R HN 0.689 nan 8.270 nan 0.000 0.434 206 E N -0.301 119.961 120.200 0.104 0.000 2.150 206 E HA -0.158 4.200 4.350 0.014 0.000 0.193 206 E C 1.918 178.640 176.600 0.204 0.000 0.985 206 E CA 0.911 57.392 56.400 0.135 0.000 0.814 206 E CB -0.057 29.718 29.700 0.126 0.000 0.752 206 E HN 0.476 nan 8.360 nan 0.000 0.466 207 A N 0.950 123.903 122.820 0.222 0.000 1.877 207 A HA -0.158 4.170 4.320 0.014 0.000 0.216 207 A C 2.499 180.300 177.584 0.361 0.000 1.186 207 A CA 1.288 53.520 52.037 0.325 0.000 0.620 207 A CB -0.684 18.424 19.000 0.180 0.000 0.822 207 A HN 0.117 nan 8.150 nan 0.000 0.443 208 V N 0.042 120.080 119.914 0.207 0.000 2.307 208 V HA -0.247 3.881 4.120 0.014 0.000 0.245 208 V C 2.415 178.595 176.094 0.142 0.000 1.045 208 V CA 2.232 64.627 62.300 0.158 0.000 1.024 208 V CB -0.917 30.961 31.823 0.092 0.000 0.651 208 V HN 0.634 nan 8.190 nan 0.000 0.449 209 E N 0.442 120.719 120.200 0.129 0.000 2.085 209 E HA -0.184 4.175 4.350 0.014 0.000 0.194 209 E C 2.273 178.945 176.600 0.119 0.000 0.994 209 E CA 1.330 57.791 56.400 0.103 0.000 0.801 209 E CB -0.497 29.257 29.700 0.090 0.000 0.743 209 E HN 0.644 nan 8.360 nan 0.000 0.453 210 G N 0.682 109.597 108.800 0.193 0.000 2.471 210 G HA2 -0.154 3.814 3.960 0.014 0.000 0.219 210 G HA3 -0.154 3.814 3.960 0.014 0.000 0.219 210 G C 1.544 176.511 174.900 0.111 0.000 1.125 210 G CA 0.652 45.882 45.100 0.217 0.000 0.775 210 G HN 0.317 nan 8.290 nan 0.000 0.548 211 A N 0.303 123.173 122.820 0.083 0.000 2.067 211 A HA 0.221 4.549 4.320 0.014 0.000 0.217 211 A C 1.362 178.911 177.584 -0.059 0.000 1.156 211 A CA 0.237 52.207 52.037 -0.111 0.000 0.683 211 A CB -0.053 18.933 19.000 -0.023 0.000 0.808 211 A HN 0.325 nan 8.150 nan 0.000 0.455 212 K N 0.991 121.391 120.400 0.001 0.000 2.402 212 K HA 0.256 4.585 4.320 0.014 0.000 0.279 212 K C -0.517 176.077 176.600 -0.011 0.000 1.082 212 K CA 0.196 56.484 56.287 0.002 0.000 1.080 212 K CB 0.136 32.647 32.500 0.019 0.000 0.899 212 K HN 0.381 nan 8.250 nan 0.000 0.469 213 L N 0.000 121.212 121.223 -0.018 0.000 2.949 213 L HA 0.000 4.348 4.340 0.014 0.000 0.249 213 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 213 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502