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 1eua_1_A 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 0.000 176.074 176.300 -0.377 0.000 1.140 1 M CA 0.000 54.934 55.300 -0.610 0.000 0.988 1 M CB 0.000 31.601 32.600 -1.665 0.000 1.302 2 K N 1.453 121.672 120.400 -0.302 0.000 2.074 2 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 2 K C 0.771 177.312 176.600 -0.098 0.000 1.048 2 K CA 2.105 58.297 56.287 -0.158 0.000 0.926 2 K CB 0.245 32.668 32.500 -0.127 0.000 0.713 2 K HN 0.580 nan 8.250 nan 0.000 0.444 3 N N -0.487 118.136 118.700 -0.129 0.000 2.336 3 N HA -0.029 4.710 4.740 -0.001 0.000 0.189 3 N C -0.647 175.032 175.510 0.282 0.000 1.113 3 N CA 0.368 53.453 53.050 0.060 0.000 0.858 3 N CB 0.259 38.809 38.487 0.106 0.000 0.970 3 N HN 0.174 nan 8.380 nan 0.000 0.471 4 W N 2.249 123.549 121.300 0.001 0.000 2.335 4 W HA 0.350 5.009 4.660 -0.002 0.000 0.307 4 W C 1.560 178.079 176.519 -0.000 0.000 1.117 4 W CA -1.456 55.889 57.345 0.000 0.000 1.228 4 W CB 0.745 30.203 29.460 -0.004 0.000 1.240 4 W HN -0.155 nan 8.180 nan 0.000 0.468 5 K N 1.827 122.353 120.400 0.209 0.000 2.025 5 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 5 K C 0.034 176.699 176.600 0.108 0.000 1.049 5 K CA 1.242 57.600 56.287 0.118 0.000 0.933 5 K CB -0.219 32.326 32.500 0.075 0.000 0.714 5 K HN 0.291 nan 8.250 nan 0.000 0.438 6 T N 2.263 116.880 114.554 0.105 0.000 2.767 6 T HA 0.149 4.498 4.350 -0.001 0.000 0.288 6 T C -0.278 174.494 174.700 0.120 0.000 0.963 6 T CA -0.415 61.730 62.100 0.076 0.000 1.019 6 T CB 1.280 70.170 68.868 0.036 0.000 0.923 6 T HN 0.330 nan 8.240 nan 0.000 0.468 7 S N 2.338 118.100 115.700 0.104 0.000 2.576 7 S HA 0.418 4.887 4.470 -0.001 0.000 0.276 7 S C 1.641 176.293 174.600 0.087 0.000 1.339 7 S CA -0.434 57.849 58.200 0.139 0.000 1.039 7 S CB 0.987 64.235 63.200 0.080 0.000 0.902 7 S HN 0.766 nan 8.310 nan 0.000 0.516 8 A N 1.476 124.378 122.820 0.137 0.000 1.972 8 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 8 A C 2.108 179.672 177.584 -0.033 0.000 1.169 8 A CA 1.534 53.582 52.037 0.018 0.000 0.635 8 A CB -0.948 18.090 19.000 0.063 0.000 0.810 8 A HN 1.009 nan 8.150 nan 0.000 0.446 9 E N 0.510 120.709 120.200 -0.002 0.000 2.077 9 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 9 E C 2.214 178.793 176.600 -0.035 0.000 0.989 9 E CA 1.519 57.906 56.400 -0.021 0.000 0.800 9 E CB -0.116 29.582 29.700 -0.004 0.000 0.746 9 E HN 0.752 nan 8.360 nan 0.000 0.452 10 S N 0.581 116.266 115.700 -0.026 0.000 2.382 10 S HA -0.152 4.318 4.470 -0.001 0.000 0.228 10 S C 2.018 176.570 174.600 -0.080 0.000 1.027 10 S CA 0.895 59.074 58.200 -0.036 0.000 0.991 10 S CB -0.316 62.874 63.200 -0.016 0.000 0.823 10 S HN 0.222 nan 8.310 nan 0.000 0.469 11 I N 2.194 122.687 120.570 -0.129 0.000 2.179 11 I HA -0.053 4.117 4.170 -0.001 0.000 0.242 11 I C 2.445 178.421 176.117 -0.235 0.000 1.088 11 I CA 1.111 62.259 61.300 -0.253 0.000 1.357 11 I CB -1.396 36.352 38.000 -0.420 0.000 1.051 11 I HN 0.357 nan 8.210 nan 0.000 0.409 12 L N 0.328 121.450 121.223 -0.168 0.000 2.291 12 L HA -0.119 4.220 4.340 -0.001 0.000 0.214 12 L C 2.156 178.988 176.870 -0.064 0.000 1.120 12 L CA 1.548 56.320 54.840 -0.113 0.000 0.799 12 L CB -0.847 41.171 42.059 -0.069 0.000 0.925 12 L HN 0.366 nan 8.230 nan 0.000 0.446 13 T N -6.461 108.060 114.554 -0.054 0.000 3.086 13 T HA 0.026 4.375 4.350 -0.001 0.000 0.250 13 T C 1.567 176.250 174.700 -0.029 0.000 1.074 13 T CA 0.251 62.334 62.100 -0.027 0.000 0.988 13 T CB 0.036 68.896 68.868 -0.015 0.000 0.988 13 T HN 0.036 nan 8.240 nan 0.000 0.530 14 T N 1.431 115.954 114.554 -0.051 0.000 2.821 14 T HA 0.291 4.640 4.350 -0.001 0.000 0.267 14 T C 1.043 175.728 174.700 -0.026 0.000 1.046 14 T CA 1.234 63.308 62.100 -0.042 0.000 1.139 14 T CB -0.360 68.470 68.868 -0.063 0.000 0.871 14 T HN 0.734 nan 8.240 nan 0.000 0.454 15 G N 0.144 108.927 108.800 -0.028 0.000 2.684 15 G HA2 0.498 4.457 3.960 -0.001 0.000 0.290 15 G HA3 0.498 4.457 3.960 -0.001 0.000 0.290 15 G C -2.344 172.561 174.900 0.009 0.000 1.425 15 G CA -0.942 44.154 45.100 -0.006 0.000 0.822 15 G HN -0.203 nan 8.290 nan 0.000 0.482 16 P HA 0.077 nan 4.420 nan 0.000 0.224 16 P C 0.230 177.586 177.300 0.093 0.000 1.157 16 P CA 0.584 63.725 63.100 0.069 0.000 0.799 16 P CB 0.616 32.367 31.700 0.086 0.000 0.809 17 V N 0.764 120.718 119.914 0.065 0.000 2.588 17 V HA 0.271 4.390 4.120 -0.001 0.000 0.304 17 V C -0.158 175.901 176.094 -0.057 0.000 1.042 17 V CA -0.867 61.445 62.300 0.020 0.000 0.877 17 V CB 2.721 34.548 31.823 0.006 0.000 0.996 17 V HN -0.301 nan 8.190 nan 0.000 0.425 18 V N 6.976 126.840 119.914 -0.083 0.000 2.334 18 V HA 0.398 4.517 4.120 -0.001 0.000 0.281 18 V C -2.149 173.868 176.094 -0.128 0.000 1.016 18 V CA -1.773 60.472 62.300 -0.092 0.000 0.832 18 V CB 2.024 33.795 31.823 -0.086 0.000 0.999 18 V HN 0.747 nan 8.190 nan 0.000 0.439 19 P HA 0.144 nan 4.420 nan 0.000 0.276 19 P C -0.502 176.734 177.300 -0.106 0.000 1.235 19 P CA 0.003 62.996 63.100 -0.178 0.000 0.772 19 P CB 1.443 33.047 31.700 -0.160 0.000 0.871 20 V N 6.191 126.031 119.914 -0.123 0.000 2.322 20 V HA 0.184 4.303 4.120 -0.001 0.000 0.258 20 V C 0.810 176.862 176.094 -0.070 0.000 1.074 20 V CA -0.310 61.943 62.300 -0.079 0.000 0.909 20 V CB -0.289 31.487 31.823 -0.078 0.000 1.090 20 V HN 0.403 nan 8.190 nan 0.000 0.486 21 I N 4.781 125.319 120.570 -0.053 0.000 2.396 21 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 21 I C -0.231 175.867 176.117 -0.032 0.000 0.999 21 I CA -0.427 60.849 61.300 -0.040 0.000 1.310 21 I CB 1.652 39.635 38.000 -0.028 0.000 1.404 21 I HN 0.214 nan 8.210 nan 0.000 0.496 22 V N 7.289 127.192 119.914 -0.019 0.000 2.357 22 V HA 0.271 4.390 4.120 -0.001 0.000 0.281 22 V C -0.417 175.682 176.094 0.007 0.000 1.015 22 V CA -0.633 61.660 62.300 -0.011 0.000 0.827 22 V CB 1.802 33.620 31.823 -0.008 0.000 1.018 22 V HN 0.491 nan 8.190 nan 0.000 0.432 23 V N 6.269 126.189 119.914 0.011 0.000 2.378 23 V HA 0.462 4.581 4.120 -0.001 0.000 0.288 23 V C 0.749 176.856 176.094 0.021 0.000 1.016 23 V CA -0.193 62.129 62.300 0.037 0.000 0.840 23 V CB 1.656 33.508 31.823 0.049 0.000 0.994 23 V HN 0.853 nan 8.190 nan 0.000 0.431 24 K N 4.099 124.516 120.400 0.028 0.000 2.211 24 K HA 0.251 4.570 4.320 -0.001 0.000 0.201 24 K C 0.114 176.696 176.600 -0.029 0.000 1.052 24 K CA 0.380 56.668 56.287 0.001 0.000 0.973 24 K CB 0.226 32.730 32.500 0.008 0.000 0.766 24 K HN 0.387 nan 8.250 nan 0.000 0.466 25 K N 1.811 122.179 120.400 -0.052 0.000 2.240 25 K HA 0.103 4.422 4.320 -0.001 0.000 0.271 25 K C 0.651 177.167 176.600 -0.139 0.000 1.018 25 K CA -0.238 55.946 56.287 -0.172 0.000 0.874 25 K CB 1.889 34.118 32.500 -0.452 0.000 1.098 25 K HN -0.058 nan 8.250 nan 0.000 0.458 26 L N 2.821 123.984 121.223 -0.100 0.000 2.127 26 L HA -0.168 4.171 4.340 -0.001 0.000 0.211 26 L C 1.838 178.679 176.870 -0.049 0.000 1.089 26 L CA 1.928 56.734 54.840 -0.057 0.000 0.757 26 L CB -0.217 41.812 42.059 -0.050 0.000 0.899 26 L HN 0.676 nan 8.230 nan 0.000 0.434 27 E N -1.201 118.936 120.200 -0.106 0.000 2.401 27 E HA -0.202 4.147 4.350 -0.001 0.000 0.199 27 E C 1.656 178.313 176.600 0.096 0.000 1.023 27 E CA 1.347 57.717 56.400 -0.049 0.000 0.859 27 E CB -0.187 29.460 29.700 -0.090 0.000 0.780 27 E HN 0.750 nan 8.360 nan 0.000 0.523 28 H N -1.848 117.260 119.070 0.064 0.000 2.592 28 H HA 0.323 4.879 4.556 -0.001 0.000 0.265 28 H C 1.772 177.146 175.328 0.077 0.000 0.955 28 H CA 0.048 56.176 56.048 0.133 0.000 1.175 28 H CB 0.504 30.361 29.762 0.158 0.000 1.433 28 H HN 0.242 nan 8.280 nan 0.000 0.537 29 A N 0.986 123.886 122.820 0.133 0.000 1.849 29 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 29 A C 2.453 180.045 177.584 0.013 0.000 1.202 29 A CA 1.964 54.036 52.037 0.058 0.000 0.629 29 A CB -0.998 18.012 19.000 0.016 0.000 0.834 29 A HN 0.181 nan 8.150 nan 0.000 0.447 30 V N 1.419 121.322 119.914 -0.019 0.000 2.233 30 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 30 V C 0.064 176.087 176.094 -0.119 0.000 1.050 30 V CA 2.482 64.748 62.300 -0.058 0.000 1.010 30 V CB -1.784 30.004 31.823 -0.058 0.000 0.637 30 V HN 0.517 nan 8.190 nan 0.000 0.444 31 P HA -0.241 nan 4.420 nan 0.000 0.216 31 P C 1.927 178.973 177.300 -0.423 0.000 1.150 31 P CA 1.878 64.688 63.100 -0.482 0.000 0.837 31 P CB -0.179 30.972 31.700 -0.915 0.000 0.786 32 M N -0.165 119.338 119.600 -0.162 0.000 2.117 32 M HA -0.115 4.364 4.480 -0.001 0.000 0.262 32 M C 2.084 178.399 176.300 0.024 0.000 1.065 32 M CA 2.195 57.552 55.300 0.094 0.000 1.114 32 M CB -0.577 32.128 32.600 0.174 0.000 1.361 32 M HN -0.101 nan 8.290 nan 0.000 0.408 33 A N 0.738 123.549 122.820 -0.015 0.000 1.898 33 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 33 A C 2.076 179.645 177.584 -0.026 0.000 1.181 33 A CA 1.780 53.807 52.037 -0.016 0.000 0.620 33 A CB -0.534 18.453 19.000 -0.021 0.000 0.819 33 A HN 0.596 nan 8.150 nan 0.000 0.442 34 K N -0.314 120.053 120.400 -0.055 0.000 2.097 34 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 34 K C 2.307 178.888 176.600 -0.033 0.000 1.050 34 K CA 0.950 57.206 56.287 -0.052 0.000 0.938 34 K CB -0.295 32.155 32.500 -0.083 0.000 0.718 34 K HN 0.432 nan 8.250 nan 0.000 0.442 35 A N 1.385 124.188 122.820 -0.028 0.000 1.902 35 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 35 A C 2.043 179.642 177.584 0.026 0.000 1.181 35 A CA 1.270 53.321 52.037 0.024 0.000 0.623 35 A CB -0.470 18.594 19.000 0.107 0.000 0.818 35 A HN 0.088 nan 8.150 nan 0.000 0.443 36 L N -0.405 120.828 121.223 0.018 0.000 1.994 36 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 36 L C 2.624 179.496 176.870 0.004 0.000 1.071 36 L CA 1.566 56.410 54.840 0.008 0.000 0.745 36 L CB -0.933 41.125 42.059 -0.002 0.000 0.892 36 L HN 0.205 nan 8.230 nan 0.000 0.431 37 V N -0.343 119.571 119.914 0.000 0.000 2.490 37 V HA -0.280 3.839 4.120 -0.001 0.000 0.250 37 V C 2.622 178.719 176.094 0.004 0.000 1.061 37 V CA 1.446 63.746 62.300 0.000 0.000 1.064 37 V CB -1.060 30.761 31.823 -0.004 0.000 0.670 37 V HN 0.516 nan 8.190 nan 0.000 0.461 38 A N 0.212 123.036 122.820 0.005 0.000 2.015 38 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 38 A C 2.183 179.777 177.584 0.017 0.000 1.163 38 A CA 1.505 53.548 52.037 0.010 0.000 0.646 38 A CB -0.627 18.379 19.000 0.011 0.000 0.806 38 A HN 0.557 nan 8.150 nan 0.000 0.448 39 G N -2.192 106.620 108.800 0.020 0.000 3.141 39 G HA2 0.383 4.343 3.960 -0.001 0.000 0.218 39 G HA3 0.383 4.343 3.960 -0.001 0.000 0.218 39 G C 1.057 175.973 174.900 0.026 0.000 1.170 39 G CA 0.459 45.575 45.100 0.027 0.000 0.769 39 G HN 1.562 nan 8.290 nan 0.000 0.546 40 G N -1.265 107.546 108.800 0.019 0.000 2.175 40 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 40 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 40 G C 0.096 175.004 174.900 0.013 0.000 0.982 40 G CA 0.111 45.222 45.100 0.018 0.000 0.641 40 G HN 0.734 nan 8.290 nan 0.000 0.527 41 V N 2.811 122.729 119.914 0.007 0.000 2.328 41 V HA 0.542 4.661 4.120 -0.001 0.000 0.278 41 V C 1.173 177.264 176.094 -0.006 0.000 1.021 41 V CA -0.107 62.190 62.300 -0.005 0.000 0.838 41 V CB 1.312 33.123 31.823 -0.020 0.000 0.999 41 V HN 0.478 nan 8.190 nan 0.000 0.447 42 R N 3.387 123.883 120.500 -0.006 0.000 2.437 42 R HA 0.238 4.577 4.340 -0.001 0.000 0.257 42 R C -0.475 175.832 176.300 0.010 0.000 0.927 42 R CA -0.071 56.030 56.100 0.001 0.000 1.078 42 R CB 0.271 30.572 30.300 0.002 0.000 1.161 42 R HN 0.414 nan 8.270 nan 0.000 0.529 43 V N 3.451 123.362 119.914 -0.005 0.000 2.311 43 V HA 0.373 4.492 4.120 -0.001 0.000 0.275 43 V C -0.194 175.937 176.094 0.061 0.000 1.022 43 V CA -0.571 61.730 62.300 0.003 0.000 0.830 43 V CB 1.375 33.119 31.823 -0.131 0.000 1.012 43 V HN 0.126 nan 8.190 nan 0.000 0.452 44 L N 4.459 125.778 121.223 0.160 0.000 2.305 44 L HA 0.610 4.949 4.340 -0.001 0.000 0.284 44 L C 0.160 177.151 176.870 0.201 0.000 1.013 44 L CA -0.365 54.548 54.840 0.123 0.000 0.819 44 L CB 1.808 43.897 42.059 0.049 0.000 1.227 44 L HN 0.563 nan 8.230 nan 0.000 0.417 45 E N 3.418 123.706 120.200 0.147 0.000 2.035 45 E HA 0.318 4.668 4.350 -0.001 0.000 0.271 45 E C -1.253 175.333 176.600 -0.022 0.000 0.953 45 E CA -0.600 55.860 56.400 0.099 0.000 0.777 45 E CB 1.459 31.238 29.700 0.132 0.000 1.104 45 E HN 0.386 nan 8.360 nan 0.000 0.408 46 V N 5.044 124.908 119.914 -0.084 0.000 2.385 46 V HA 0.106 4.225 4.120 -0.001 0.000 0.269 46 V C 0.627 176.665 176.094 -0.093 0.000 1.043 46 V CA -0.507 61.746 62.300 -0.079 0.000 0.906 46 V CB 0.863 32.634 31.823 -0.087 0.000 0.995 46 V HN 0.762 nan 8.190 nan 0.000 0.467 47 T N 3.691 118.200 114.554 -0.074 0.000 2.884 47 T HA 0.404 4.753 4.350 -0.001 0.000 0.298 47 T C 0.185 174.841 174.700 -0.074 0.000 0.998 47 T CA -0.610 61.441 62.100 -0.081 0.000 1.124 47 T CB 0.566 69.388 68.868 -0.077 0.000 0.931 47 T HN 0.395 nan 8.240 nan 0.000 0.531 48 L N 3.324 124.499 121.223 -0.080 0.000 2.511 48 L HA 0.253 4.592 4.340 -0.001 0.000 0.239 48 L C 1.586 178.423 176.870 -0.055 0.000 1.400 48 L CA -0.063 54.736 54.840 -0.068 0.000 1.226 48 L CB -0.684 41.332 42.059 -0.072 0.000 1.475 48 L HN 0.719 nan 8.230 nan 0.000 0.428 49 R N -0.403 120.069 120.500 -0.047 0.000 2.476 49 R HA 0.139 4.478 4.340 -0.001 0.000 0.276 49 R C 0.332 176.615 176.300 -0.027 0.000 0.941 49 R CA 0.067 56.146 56.100 -0.036 0.000 1.088 49 R CB 0.965 31.245 30.300 -0.034 0.000 1.216 49 R HN 0.444 nan 8.270 nan 0.000 0.533 50 T N -3.180 111.356 114.554 -0.030 0.000 2.883 50 T HA 0.261 4.610 4.350 -0.001 0.000 0.296 50 T C 0.486 175.169 174.700 -0.028 0.000 1.117 50 T CA -0.874 61.211 62.100 -0.025 0.000 1.006 50 T CB 2.183 71.039 68.868 -0.020 0.000 1.191 50 T HN -0.213 nan 8.240 nan 0.000 0.508 51 E N 0.439 120.623 120.200 -0.026 0.000 2.085 51 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 51 E C 2.103 178.684 176.600 -0.031 0.000 0.994 51 E CA 1.835 58.218 56.400 -0.027 0.000 0.801 51 E CB -0.828 28.857 29.700 -0.025 0.000 0.743 51 E HN 0.837 nan 8.360 nan 0.000 0.453 52 C N -0.497 118.784 119.300 -0.032 0.000 2.626 52 C HA 0.611 5.070 4.460 -0.001 0.000 0.266 52 C C 2.432 177.399 174.990 -0.038 0.000 1.317 52 C CA -0.437 58.560 59.018 -0.035 0.000 1.716 52 C CB -0.834 26.884 27.740 -0.036 0.000 1.819 52 C HN 0.334 nan 8.230 nan 0.000 0.578 53 A N 2.069 124.865 122.820 -0.040 0.000 1.884 53 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 53 A C 2.365 179.914 177.584 -0.059 0.000 1.197 53 A CA 2.853 54.861 52.037 -0.049 0.000 0.637 53 A CB -1.080 17.888 19.000 -0.054 0.000 0.827 53 A HN 0.571 nan 8.150 nan 0.000 0.450 54 V N 0.393 120.271 119.914 -0.059 0.000 2.427 54 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 54 V C 2.102 178.161 176.094 -0.058 0.000 1.051 54 V CA 2.167 64.428 62.300 -0.065 0.000 1.048 54 V CB -0.850 30.937 31.823 -0.060 0.000 0.666 54 V HN 0.502 nan 8.190 nan 0.000 0.456 55 D N 0.535 120.906 120.400 -0.048 0.000 2.178 55 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 55 D C 2.231 178.506 176.300 -0.043 0.000 0.980 55 D CA 1.545 55.520 54.000 -0.043 0.000 0.842 55 D CB -0.205 40.572 40.800 -0.037 0.000 0.948 55 D HN 0.447 nan 8.370 nan 0.000 0.472 56 A N 0.751 123.545 122.820 -0.043 0.000 1.902 56 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 56 A C 2.364 179.918 177.584 -0.050 0.000 1.181 56 A CA 0.802 52.815 52.037 -0.039 0.000 0.623 56 A CB -0.661 18.320 19.000 -0.032 0.000 0.818 56 A HN 0.181 nan 8.150 nan 0.000 0.443 57 I N -1.079 119.451 120.570 -0.067 0.000 2.226 57 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 57 I C 2.734 178.807 176.117 -0.074 0.000 1.100 57 I CA 1.670 62.918 61.300 -0.087 0.000 1.374 57 I CB -0.286 37.643 38.000 -0.118 0.000 1.057 57 I HN 0.374 nan 8.210 nan 0.000 0.413 58 R N 1.085 121.547 120.500 -0.063 0.000 2.081 58 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 58 R C 2.390 178.663 176.300 -0.044 0.000 1.131 58 R CA 1.575 57.643 56.100 -0.053 0.000 0.960 58 R CB -0.239 30.033 30.300 -0.047 0.000 0.856 58 R HN 0.347 nan 8.270 nan 0.000 0.436 59 A N 1.211 124.007 122.820 -0.040 0.000 1.858 59 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 59 A C 2.171 179.735 177.584 -0.035 0.000 1.190 59 A CA 1.584 53.600 52.037 -0.035 0.000 0.617 59 A CB -0.586 18.395 19.000 -0.031 0.000 0.827 59 A HN 0.363 nan 8.150 nan 0.000 0.443 60 I N -0.192 120.356 120.570 -0.037 0.000 2.226 60 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 60 I C 2.973 179.070 176.117 -0.033 0.000 1.100 60 I CA 1.050 62.330 61.300 -0.034 0.000 1.374 60 I CB -0.416 37.563 38.000 -0.035 0.000 1.057 60 I HN 0.367 nan 8.210 nan 0.000 0.413 61 A N 0.901 123.697 122.820 -0.040 0.000 1.908 61 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 61 A C 2.331 179.897 177.584 -0.029 0.000 1.181 61 A CA 1.796 53.810 52.037 -0.037 0.000 0.627 61 A CB -0.401 18.570 19.000 -0.049 0.000 0.818 61 A HN 0.370 nan 8.150 nan 0.000 0.445 62 K N -0.871 119.511 120.400 -0.030 0.000 2.137 62 K HA -0.018 4.301 4.320 -0.001 0.000 0.202 62 K C 1.696 178.282 176.600 -0.023 0.000 1.052 62 K CA 1.318 57.590 56.287 -0.025 0.000 0.961 62 K CB -0.020 32.464 32.500 -0.025 0.000 0.741 62 K HN 0.586 nan 8.250 nan 0.000 0.452 63 E N 0.264 120.448 120.200 -0.026 0.000 2.415 63 E HA 0.015 4.365 4.350 -0.001 0.000 0.197 63 E C -0.229 176.356 176.600 -0.026 0.000 1.007 63 E CA 0.254 56.638 56.400 -0.026 0.000 0.890 63 E CB 0.879 30.560 29.700 -0.031 0.000 0.891 63 E HN -0.079 nan 8.360 nan 0.000 0.496 64 V N 3.306 123.205 119.914 -0.024 0.000 2.326 64 V HA 0.100 4.219 4.120 -0.001 0.000 0.254 64 V C -1.785 174.301 176.094 -0.014 0.000 1.022 64 V CA -0.851 61.437 62.300 -0.021 0.000 1.074 64 V CB 0.827 32.636 31.823 -0.024 0.000 1.305 64 V HN 0.070 nan 8.190 nan 0.000 0.506 65 P HA -0.126 nan 4.420 nan 0.000 0.226 65 P C 0.770 178.068 177.300 -0.003 0.000 1.146 65 P CA 1.041 64.137 63.100 -0.007 0.000 0.773 65 P CB 0.525 32.220 31.700 -0.008 0.000 0.772 66 E N -0.519 119.678 120.200 -0.004 0.000 2.445 66 E HA 0.308 4.658 4.350 -0.001 0.000 0.189 66 E C 0.541 177.143 176.600 0.002 0.000 1.069 66 E CA -0.302 56.097 56.400 -0.002 0.000 0.871 66 E CB 0.253 29.951 29.700 -0.004 0.000 0.991 66 E HN 0.227 nan 8.360 nan 0.000 0.481 67 A N 1.105 123.928 122.820 0.005 0.000 2.413 67 A HA 0.616 4.935 4.320 -0.001 0.000 0.307 67 A C -0.661 176.942 177.584 0.031 0.000 1.087 67 A CA -0.670 51.376 52.037 0.015 0.000 0.750 67 A CB 1.100 20.107 19.000 0.011 0.000 1.296 67 A HN 0.122 nan 8.150 nan 0.000 0.423 68 I N 2.241 122.847 120.570 0.060 0.000 2.337 68 I HA 0.285 4.455 4.170 -0.001 0.000 0.285 68 I C -0.366 175.875 176.117 0.207 0.000 1.041 68 I CA -0.555 60.814 61.300 0.115 0.000 1.199 68 I CB 1.259 39.323 38.000 0.105 0.000 1.370 68 I HN 0.371 nan 8.210 nan 0.000 0.470 69 V N 6.493 126.469 119.914 0.104 0.000 2.481 69 V HA 0.870 4.989 4.120 -0.001 0.000 0.286 69 V C 0.335 176.266 176.094 -0.271 0.000 1.042 69 V CA 0.156 62.456 62.300 0.002 0.000 0.928 69 V CB 1.531 33.319 31.823 -0.060 0.000 0.986 69 V HN 0.841 nan 8.190 nan 0.000 0.462 70 G N 3.884 112.256 108.800 -0.713 0.000 2.766 70 G HA2 0.811 4.770 3.960 -0.001 0.000 0.288 70 G HA3 0.811 4.770 3.960 -0.001 0.000 0.288 70 G C -1.217 173.167 174.900 -0.859 0.000 1.408 70 G CA -0.273 43.879 45.100 -1.580 0.000 0.852 70 G HN 1.215 nan 8.290 nan 0.000 0.487 71 A N -1.232 121.162 122.820 -0.711 0.000 2.325 71 A HA 0.937 5.256 4.320 -0.001 0.000 0.333 71 A C 0.302 177.744 177.584 -0.237 0.000 1.155 71 A CA 0.045 51.870 52.037 -0.353 0.000 0.814 71 A CB 1.509 20.351 19.000 -0.263 0.000 1.206 71 A HN 1.705 nan 8.150 nan 0.000 0.482 72 G N -0.984 107.724 108.800 -0.152 0.000 2.537 72 G HA2 0.544 4.503 3.960 -0.001 0.000 0.308 72 G HA3 0.544 4.503 3.960 -0.001 0.000 0.308 72 G C -0.021 174.810 174.900 -0.115 0.000 1.237 72 G CA 0.097 45.132 45.100 -0.109 0.000 0.968 72 G HN 1.530 nan 8.290 nan 0.000 0.481 73 T N -1.455 113.023 114.554 -0.127 0.000 4.146 73 T HA -0.221 4.128 4.350 -0.001 0.000 0.336 73 T C 0.417 175.061 174.700 -0.093 0.000 0.762 73 T CA 0.675 62.703 62.100 -0.120 0.000 1.914 73 T CB -1.863 66.940 68.868 -0.108 0.000 1.897 73 T HN 0.743 nan 8.240 nan 0.000 0.862 74 V N 1.669 121.528 119.914 -0.091 0.000 2.439 74 V HA 0.165 4.285 4.120 -0.001 0.000 0.271 74 V C 1.223 177.280 176.094 -0.061 0.000 1.040 74 V CA -0.177 62.075 62.300 -0.080 0.000 1.002 74 V CB 1.099 32.867 31.823 -0.091 0.000 1.000 74 V HN 0.312 nan 8.190 nan 0.000 0.477 75 L N 4.717 125.910 121.223 -0.049 0.000 2.590 75 L HA 0.299 4.639 4.340 -0.001 0.000 0.227 75 L C 0.603 177.457 176.870 -0.027 0.000 1.099 75 L CA 0.438 55.257 54.840 -0.034 0.000 0.872 75 L CB -0.944 41.099 42.059 -0.028 0.000 1.088 75 L HN 0.971 nan 8.230 nan 0.000 0.479 76 N N -4.383 114.298 118.700 -0.031 0.000 3.116 76 N HA 0.294 5.033 4.740 -0.001 0.000 0.244 76 N C -2.647 172.847 175.510 -0.026 0.000 1.485 76 N CA -1.314 51.721 53.050 -0.024 0.000 0.884 76 N CB 0.351 38.827 38.487 -0.018 0.000 1.415 76 N HN -0.420 nan 8.380 nan 0.000 0.524 77 P HA -0.209 nan 4.420 nan 0.000 0.218 77 P C 1.142 178.431 177.300 -0.019 0.000 1.148 77 P CA 1.413 64.504 63.100 -0.014 0.000 0.822 77 P CB 0.293 31.992 31.700 -0.002 0.000 0.784 78 Q N 0.004 119.793 119.800 -0.019 0.000 2.020 78 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 78 Q C 2.194 178.175 176.000 -0.032 0.000 0.982 78 Q CA 1.697 57.487 55.803 -0.022 0.000 0.838 78 Q CB -0.412 28.314 28.738 -0.019 0.000 0.899 78 Q HN 0.283 nan 8.270 nan 0.000 0.423 79 Q N -0.007 119.771 119.800 -0.037 0.000 2.170 79 Q HA -0.160 4.179 4.340 -0.001 0.000 0.203 79 Q C 2.189 178.152 176.000 -0.062 0.000 0.976 79 Q CA 1.090 56.863 55.803 -0.050 0.000 0.858 79 Q CB -0.091 28.614 28.738 -0.053 0.000 0.907 79 Q HN 0.336 nan 8.270 nan 0.000 0.433 80 L N 0.717 121.905 121.223 -0.058 0.000 2.046 80 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 80 L C 2.165 178.996 176.870 -0.066 0.000 1.077 80 L CA 2.079 56.877 54.840 -0.071 0.000 0.747 80 L CB -0.778 41.246 42.059 -0.057 0.000 0.896 80 L HN 0.111 nan 8.230 nan 0.000 0.432 81 A N -0.872 121.920 122.820 -0.046 0.000 1.902 81 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 81 A C 2.168 179.724 177.584 -0.047 0.000 1.181 81 A CA 1.823 53.837 52.037 -0.039 0.000 0.623 81 A CB -0.645 18.340 19.000 -0.025 0.000 0.818 81 A HN 0.600 nan 8.150 nan 0.000 0.443 82 E N -0.335 119.835 120.200 -0.050 0.000 2.038 82 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 82 E C 2.141 178.700 176.600 -0.069 0.000 1.000 82 E CA 1.905 58.273 56.400 -0.054 0.000 0.803 82 E CB -0.426 29.243 29.700 -0.051 0.000 0.750 82 E HN 0.626 nan 8.360 nan 0.000 0.448 83 V N -0.849 119.012 119.914 -0.088 0.000 2.490 83 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 83 V C 2.063 178.087 176.094 -0.116 0.000 1.061 83 V CA 2.076 64.307 62.300 -0.115 0.000 1.064 83 V CB -0.969 30.764 31.823 -0.150 0.000 0.670 83 V HN 0.142 nan 8.190 nan 0.000 0.461 84 T N 0.244 114.738 114.554 -0.101 0.000 2.708 84 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 84 T C 1.929 176.587 174.700 -0.070 0.000 1.037 84 T CA 1.842 63.887 62.100 -0.091 0.000 1.146 84 T CB -0.417 68.408 68.868 -0.073 0.000 0.865 84 T HN 0.644 nan 8.240 nan 0.000 0.435 85 E N 1.473 121.639 120.200 -0.057 0.000 2.160 85 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 85 E C 2.219 178.789 176.600 -0.050 0.000 0.991 85 E CA 1.201 57.574 56.400 -0.046 0.000 0.810 85 E CB -0.259 29.418 29.700 -0.038 0.000 0.742 85 E HN 0.470 nan 8.360 nan 0.000 0.466 86 A N -0.303 122.479 122.820 -0.063 0.000 2.119 86 A HA 0.127 4.446 4.320 -0.001 0.000 0.217 86 A C 1.759 179.301 177.584 -0.070 0.000 1.153 86 A CA 1.492 53.490 52.037 -0.065 0.000 0.692 86 A CB -0.249 18.706 19.000 -0.076 0.000 0.799 86 A HN 0.445 nan 8.150 nan 0.000 0.458 87 G N -2.588 106.166 108.800 -0.076 0.000 2.175 87 G HA2 0.199 4.158 3.960 -0.001 0.000 0.182 87 G HA3 0.199 4.158 3.960 -0.001 0.000 0.182 87 G C 0.360 175.199 174.900 -0.102 0.000 1.003 87 G CA 0.079 45.135 45.100 -0.074 0.000 0.666 87 G HN 1.494 nan 8.290 nan 0.000 0.506 88 A N 0.182 122.915 122.820 -0.144 0.000 2.540 88 A HA 0.540 4.859 4.320 -0.001 0.000 0.239 88 A C 1.354 178.824 177.584 -0.189 0.000 1.061 88 A CA 0.990 52.892 52.037 -0.225 0.000 0.758 88 A CB 0.354 19.179 19.000 -0.292 0.000 0.991 88 A HN 0.309 nan 8.150 nan 0.000 0.502 89 Q N 0.131 119.820 119.800 -0.185 0.000 2.354 89 Q HA 0.160 4.499 4.340 -0.001 0.000 0.203 89 Q C -0.450 175.573 176.000 0.039 0.000 0.933 89 Q CA 0.874 56.663 55.803 -0.023 0.000 0.901 89 Q CB 0.097 28.908 28.738 0.121 0.000 1.007 89 Q HN 0.827 nan 8.270 nan 0.000 0.495 90 F N -2.540 117.318 119.950 -0.153 0.000 2.711 90 F HA 0.781 5.308 4.527 -0.001 0.000 0.313 90 F C -1.636 174.049 175.800 -0.190 0.000 1.141 90 F CA -1.834 56.042 58.000 -0.207 0.000 0.941 90 F CB 0.816 39.708 39.000 -0.181 0.000 1.349 90 F HN -0.251 nan 8.300 nan 0.000 0.464 91 A N 1.942 124.706 122.820 -0.093 0.000 2.422 91 A HA 0.851 5.170 4.320 -0.001 0.000 0.302 91 A C -1.741 175.840 177.584 -0.005 0.000 1.041 91 A CA -0.698 51.250 52.037 -0.148 0.000 0.708 91 A CB 1.285 20.177 19.000 -0.179 0.000 1.257 91 A HN 0.661 nan 8.150 nan 0.000 0.414 92 I N 1.793 122.357 120.570 -0.010 0.000 2.545 92 I HA 0.574 4.743 4.170 -0.001 0.000 0.292 92 I C 0.221 176.308 176.117 -0.050 0.000 1.040 92 I CA -0.393 60.913 61.300 0.010 0.000 1.068 92 I CB 1.704 39.736 38.000 0.054 0.000 1.251 92 I HN 0.777 nan 8.210 nan 0.000 0.424 93 S N 4.763 120.437 115.700 -0.043 0.000 2.568 93 S HA 0.647 5.117 4.470 -0.001 0.000 0.293 93 S C -2.456 172.102 174.600 -0.071 0.000 1.089 93 S CA -1.339 56.826 58.200 -0.058 0.000 0.945 93 S CB 2.434 65.617 63.200 -0.029 0.000 1.077 93 S HN 0.342 nan 8.310 nan 0.000 0.485 94 P HA 0.198 nan 4.420 nan 0.000 0.221 94 P C 0.688 178.042 177.300 0.090 0.000 1.150 94 P CA 1.243 64.250 63.100 -0.155 0.000 0.800 94 P CB -0.081 31.527 31.700 -0.152 0.000 0.787 95 G N -1.719 107.124 108.800 0.072 0.000 2.815 95 G HA2 0.598 4.557 3.960 -0.001 0.000 0.305 95 G HA3 0.598 4.557 3.960 -0.001 0.000 0.305 95 G C -2.056 172.888 174.900 0.073 0.000 1.277 95 G CA -0.545 44.617 45.100 0.104 0.000 0.795 95 G HN 0.090 nan 8.290 nan 0.000 0.528 96 L N -1.696 119.568 121.223 0.068 0.000 2.415 96 L HA 0.977 5.316 4.340 -0.001 0.000 0.256 96 L C -0.088 176.789 176.870 0.012 0.000 1.010 96 L CA -0.911 53.952 54.840 0.039 0.000 0.826 96 L CB 1.529 43.627 42.059 0.066 0.000 1.405 96 L HN 0.970 nan 8.230 nan 0.000 0.410 97 T N -3.719 110.820 114.554 -0.024 0.000 2.883 97 T HA 0.495 4.844 4.350 -0.001 0.000 0.301 97 T C 0.377 175.022 174.700 -0.093 0.000 1.158 97 T CA -0.509 61.573 62.100 -0.031 0.000 1.007 97 T CB 1.845 70.703 68.868 -0.016 0.000 1.186 97 T HN 0.745 nan 8.240 nan 0.000 0.499 98 E N 0.626 120.780 120.200 -0.077 0.000 2.077 98 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 98 E C -0.964 175.571 176.600 -0.110 0.000 0.989 98 E CA 1.254 57.570 56.400 -0.141 0.000 0.800 98 E CB -1.053 28.672 29.700 0.041 0.000 0.746 98 E HN 0.539 nan 8.360 nan 0.000 0.452 99 P HA -0.165 nan 4.420 nan 0.000 0.216 99 P C 1.468 178.753 177.300 -0.026 0.000 1.150 99 P CA 0.845 63.941 63.100 -0.007 0.000 0.837 99 P CB 0.060 31.762 31.700 0.003 0.000 0.786 100 L N -1.146 120.047 121.223 -0.050 0.000 2.072 100 L HA -0.072 4.267 4.340 -0.001 0.000 0.205 100 L C 2.124 178.957 176.870 -0.061 0.000 1.079 100 L CA 1.668 56.481 54.840 -0.045 0.000 0.752 100 L CB -1.324 40.710 42.059 -0.042 0.000 0.906 100 L HN -0.129 nan 8.230 nan 0.000 0.436 101 L N -0.428 120.694 121.223 -0.167 0.000 2.046 101 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 101 L C 2.650 179.448 176.870 -0.119 0.000 1.077 101 L CA 1.742 56.423 54.840 -0.266 0.000 0.747 101 L CB -0.582 40.996 42.059 -0.800 0.000 0.896 101 L HN 0.322 nan 8.230 nan 0.000 0.432 102 K N 0.239 120.594 120.400 -0.075 0.000 2.025 102 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 102 K C 2.160 178.837 176.600 0.128 0.000 1.049 102 K CA 1.297 57.679 56.287 0.159 0.000 0.933 102 K CB -0.094 32.518 32.500 0.187 0.000 0.714 102 K HN 0.245 nan 8.250 nan 0.000 0.438 103 A N 0.983 123.849 122.820 0.076 0.000 1.933 103 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 103 A C 2.300 179.950 177.584 0.110 0.000 1.175 103 A CA 1.867 53.947 52.037 0.073 0.000 0.628 103 A CB -0.770 18.251 19.000 0.035 0.000 0.814 103 A HN 0.489 nan 8.150 nan 0.000 0.444 104 A N -1.141 121.755 122.820 0.126 0.000 1.898 104 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 104 A C 2.301 180.183 177.584 0.496 0.000 1.181 104 A CA 2.208 54.368 52.037 0.205 0.000 0.620 104 A CB -1.245 17.852 19.000 0.161 0.000 0.819 104 A HN 0.410 nan 8.150 nan 0.000 0.442 105 T N 0.431 115.226 114.554 0.402 0.000 2.720 105 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 105 T C 1.604 176.436 174.700 0.220 0.000 1.037 105 T CA 1.763 64.033 62.100 0.284 0.000 1.144 105 T CB -0.289 68.685 68.868 0.176 0.000 0.864 105 T HN 0.698 nan 8.240 nan 0.000 0.444 106 E N 0.589 120.903 120.200 0.191 0.000 2.358 106 E HA 0.147 4.496 4.350 -0.001 0.000 0.195 106 E C 1.454 178.152 176.600 0.163 0.000 1.010 106 E CA -0.072 56.409 56.400 0.135 0.000 0.856 106 E CB -0.008 29.751 29.700 0.097 0.000 0.795 106 E HN 0.444 nan 8.360 nan 0.000 0.504 107 G N 1.031 109.966 108.800 0.224 0.000 2.570 107 G HA2 0.052 4.011 3.960 -0.001 0.000 0.276 107 G HA3 0.052 4.011 3.960 -0.001 0.000 0.276 107 G C 0.873 175.909 174.900 0.227 0.000 1.346 107 G CA 0.384 45.586 45.100 0.170 0.000 1.034 107 G HN 0.173 nan 8.290 nan 0.000 0.512 108 T N -2.607 112.010 114.554 0.106 0.000 3.010 108 T HA 0.321 4.671 4.350 -0.001 0.000 0.257 108 T C 0.836 175.525 174.700 -0.018 0.000 1.020 108 T CA 0.187 62.352 62.100 0.108 0.000 0.938 108 T CB -0.447 68.454 68.868 0.054 0.000 1.049 108 T HN 0.635 nan 8.240 nan 0.000 0.522 109 I N -0.947 119.480 120.570 -0.238 0.000 2.740 109 I HA 0.706 4.875 4.170 -0.001 0.000 0.303 109 I C -3.045 172.451 176.117 -1.035 0.000 1.044 109 I CA -3.337 57.716 61.300 -0.413 0.000 1.064 109 I CB 2.208 40.054 38.000 -0.257 0.000 1.249 109 I HN -0.311 nan 8.210 nan 0.000 0.433 110 P HA 0.174 nan 4.420 nan 0.000 0.275 110 P C -1.094 175.652 177.300 -0.924 0.000 1.227 110 P CA -0.203 61.972 63.100 -1.541 0.000 0.781 110 P CB 1.690 33.045 31.700 -0.575 0.000 0.906 111 L N 4.312 124.951 121.223 -0.973 0.000 2.313 111 L HA 0.503 4.842 4.340 -0.001 0.000 0.283 111 L C -0.923 175.832 176.870 -0.192 0.000 1.013 111 L CA -0.546 54.077 54.840 -0.362 0.000 0.816 111 L CB 0.994 42.932 42.059 -0.202 0.000 1.236 111 L HN 0.133 nan 8.230 nan 0.000 0.419 112 I N 8.091 128.598 120.570 -0.105 0.000 2.388 112 I HA 0.429 4.598 4.170 -0.001 0.000 0.281 112 I C -2.185 173.921 176.117 -0.018 0.000 1.046 112 I CA -1.556 59.692 61.300 -0.086 0.000 1.187 112 I CB 1.206 39.168 38.000 -0.063 0.000 1.351 112 I HN 0.507 nan 8.210 nan 0.000 0.472 113 P HA 0.281 nan 4.420 nan 0.000 0.286 113 P C 0.052 177.488 177.300 0.226 0.000 1.261 113 P CA -0.294 62.864 63.100 0.098 0.000 0.821 113 P CB 1.518 33.285 31.700 0.112 0.000 1.013 114 G N 2.161 111.080 108.800 0.197 0.000 2.448 114 G HA2 0.577 4.536 3.960 -0.001 0.000 0.285 114 G HA3 0.577 4.536 3.960 -0.001 0.000 0.285 114 G C -0.384 174.683 174.900 0.278 0.000 1.176 114 G CA -0.509 44.755 45.100 0.273 0.000 0.852 114 G HN 0.597 nan 8.290 nan 0.000 0.530 115 I N -2.492 118.257 120.570 0.298 0.000 2.994 115 I HA 0.684 4.853 4.170 -0.001 0.000 0.306 115 I C 0.189 176.400 176.117 0.157 0.000 1.195 115 I CA -0.802 60.622 61.300 0.206 0.000 1.001 115 I CB 2.015 40.109 38.000 0.156 0.000 1.244 115 I HN 0.241 nan 8.210 nan 0.000 0.437 116 S N 0.033 115.780 115.700 0.079 0.000 2.619 116 S HA 0.230 4.699 4.470 -0.001 0.000 0.238 116 S C 0.593 175.249 174.600 0.092 0.000 1.068 116 S CA 0.607 58.810 58.200 0.005 0.000 0.926 116 S CB 0.313 63.473 63.200 -0.067 0.000 0.864 116 S HN 0.970 nan 8.310 nan 0.000 0.493 117 T N -0.558 114.038 114.554 0.070 0.000 2.930 117 T HA 0.524 4.873 4.350 -0.001 0.000 0.290 117 T C 1.311 176.021 174.700 0.016 0.000 1.052 117 T CA -0.244 61.889 62.100 0.056 0.000 1.017 117 T CB 1.528 70.419 68.868 0.039 0.000 1.137 117 T HN 0.010 nan 8.240 nan 0.000 0.511 118 V N -0.300 119.629 119.914 0.024 0.000 2.626 118 V HA -0.035 4.084 4.120 -0.001 0.000 0.252 118 V C 2.338 178.415 176.094 -0.028 0.000 1.067 118 V CA 1.760 64.048 62.300 -0.021 0.000 1.081 118 V CB -1.581 30.342 31.823 0.167 0.000 0.686 118 V HN 0.841 nan 8.190 nan 0.000 0.468 119 S N 0.403 116.117 115.700 0.023 0.000 2.383 119 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 119 S C 1.903 176.507 174.600 0.007 0.000 1.026 119 S CA 1.793 60.012 58.200 0.033 0.000 0.981 119 S CB -0.298 62.929 63.200 0.045 0.000 0.818 119 S HN 0.776 nan 8.310 nan 0.000 0.472 120 E N 0.648 120.844 120.200 -0.006 0.000 2.106 120 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 120 E C 2.036 178.591 176.600 -0.074 0.000 0.984 120 E CA 0.705 57.104 56.400 -0.002 0.000 0.806 120 E CB -0.176 29.538 29.700 0.024 0.000 0.750 120 E HN 0.249 nan 8.360 nan 0.000 0.458 121 L N 0.525 121.618 121.223 -0.216 0.000 2.017 121 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 121 L C 2.098 178.728 176.870 -0.399 0.000 1.073 121 L CA 1.722 56.230 54.840 -0.553 0.000 0.745 121 L CB -0.234 41.415 42.059 -0.684 0.000 0.894 121 L HN 0.141 nan 8.230 nan 0.000 0.432 122 M N -1.406 118.065 119.600 -0.214 0.000 2.159 122 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 122 M C 2.091 178.432 176.300 0.068 0.000 1.063 122 M CA 1.546 56.828 55.300 -0.029 0.000 1.110 122 M CB -0.451 32.193 32.600 0.074 0.000 1.374 122 M HN 0.393 nan 8.290 nan 0.000 0.411 123 L N 0.448 121.719 121.223 0.079 0.000 2.056 123 L HA 0.006 4.345 4.340 -0.001 0.000 0.207 123 L C 2.274 179.304 176.870 0.266 0.000 1.078 123 L CA 2.085 57.026 54.840 0.168 0.000 0.749 123 L CB -1.277 40.861 42.059 0.131 0.000 0.901 123 L HN 0.220 nan 8.230 nan 0.000 0.433 124 G N -0.578 108.365 108.800 0.238 0.000 2.418 124 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 124 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 124 G C 1.538 176.707 174.900 0.449 0.000 1.158 124 G CA 1.064 46.418 45.100 0.424 0.000 0.771 124 G HN 0.437 nan 8.290 nan 0.000 0.545 125 M N 0.539 120.347 119.600 0.347 0.000 2.229 125 M HA -0.013 4.467 4.480 -0.001 0.000 0.264 125 M C 1.781 178.197 176.300 0.193 0.000 1.063 125 M CA 1.035 56.497 55.300 0.270 0.000 1.114 125 M CB -0.175 32.527 32.600 0.170 0.000 1.387 125 M HN 0.028 nan 8.290 nan 0.000 0.420 126 D N -0.424 120.093 120.400 0.196 0.000 2.263 126 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 126 D C 1.110 177.414 176.300 0.007 0.000 0.971 126 D CA 1.284 55.342 54.000 0.097 0.000 0.867 126 D CB -0.112 40.745 40.800 0.094 0.000 0.929 126 D HN 0.399 nan 8.370 nan 0.000 0.492 127 Y N -0.759 119.574 120.300 0.055 0.000 2.457 127 Y HA 0.301 4.850 4.550 -0.002 0.000 0.263 127 Y C 1.900 177.780 175.900 -0.034 0.000 1.164 127 Y CA 0.351 58.463 58.100 0.019 0.000 1.274 127 Y CB 0.707 39.194 38.460 0.045 0.000 1.097 127 Y HN 0.029 nan 8.280 nan 0.000 0.523 128 G N -0.435 108.415 108.800 0.083 0.000 2.194 128 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.236 128 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.236 128 G C -0.111 174.773 174.900 -0.027 0.000 0.987 128 G CA -0.287 44.806 45.100 -0.011 0.000 0.635 128 G HN 0.081 nan 8.290 nan 0.000 0.520 129 L N 0.783 122.022 121.223 0.026 0.000 2.439 129 L HA 0.510 4.850 4.340 -0.001 0.000 0.269 129 L C 1.563 178.422 176.870 -0.019 0.000 1.179 129 L CA 1.345 56.133 54.840 -0.087 0.000 0.828 129 L CB 1.164 43.072 42.059 -0.251 0.000 1.106 129 L HN 0.469 nan 8.230 nan 0.000 0.467 130 K N -0.495 119.829 120.400 -0.126 0.000 2.521 130 K HA 0.366 4.685 4.320 -0.001 0.000 0.213 130 K C -0.225 176.332 176.600 -0.072 0.000 1.223 130 K CA -0.279 56.028 56.287 0.033 0.000 1.013 130 K CB 0.762 33.276 32.500 0.024 0.000 1.017 130 K HN 0.332 nan 8.250 nan 0.000 0.591 131 E N 0.836 120.811 120.200 -0.375 0.000 2.176 131 E HA 0.519 4.868 4.350 -0.001 0.000 0.267 131 E C -1.500 174.731 176.600 -0.615 0.000 0.893 131 E CA -0.515 55.697 56.400 -0.314 0.000 0.761 131 E CB 1.175 30.773 29.700 -0.170 0.000 1.133 131 E HN 0.058 nan 8.360 nan 0.000 0.409 132 F N 0.722 120.562 119.950 -0.184 0.000 2.629 132 F HA 0.469 4.995 4.527 -0.002 0.000 0.316 132 F C -0.003 175.889 175.800 0.153 0.000 1.081 132 F CA -1.123 56.861 58.000 -0.026 0.000 0.954 132 F CB 1.472 40.450 39.000 -0.036 0.000 1.337 132 F HN 0.104 nan 8.300 nan 0.000 0.474 133 K N 1.056 121.709 120.400 0.422 0.000 2.130 133 K HA 0.467 4.786 4.320 -0.001 0.000 0.268 133 K C -1.704 175.228 176.600 0.552 0.000 0.983 133 K CA -0.400 56.119 56.287 0.388 0.000 0.893 133 K CB 0.957 33.595 32.500 0.229 0.000 1.066 133 K HN 0.557 nan 8.250 nan 0.000 0.450 134 F N 6.411 126.559 119.950 0.330 0.000 2.293 134 F HA 0.384 4.911 4.527 -0.001 0.000 0.370 134 F C -1.800 174.124 175.800 0.206 0.000 1.090 134 F CA -1.167 56.965 58.000 0.221 0.000 1.133 134 F CB 0.167 39.206 39.000 0.065 0.000 1.360 134 F HN 0.473 nan 8.300 nan 0.000 0.489 135 F N 8.566 128.400 119.950 -0.192 0.000 2.556 135 F HA 0.672 5.198 4.527 -0.002 0.000 0.314 135 F C -2.736 172.906 175.800 -0.263 0.000 1.106 135 F CA -2.696 55.177 58.000 -0.212 0.000 0.911 135 F CB 2.127 41.090 39.000 -0.061 0.000 1.190 135 F HN 0.208 nan 8.300 nan 0.000 0.448 136 P HA 0.235 nan 4.420 nan 0.000 0.292 136 P C -0.158 176.737 177.300 -0.675 0.000 1.326 136 P CA 0.034 62.315 63.100 -1.365 0.000 0.787 136 P CB 1.459 32.386 31.700 -1.288 0.000 0.903 137 A N 5.411 127.978 122.820 -0.421 0.000 1.870 137 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 137 A C 2.074 179.621 177.584 -0.063 0.000 1.224 137 A CA 1.775 53.669 52.037 -0.239 0.000 0.650 137 A CB -1.139 17.830 19.000 -0.051 0.000 0.836 137 A HN 0.487 nan 8.150 nan 0.000 0.454 138 E N -0.573 119.614 120.200 -0.021 0.000 2.077 138 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 138 E C 2.359 178.935 176.600 -0.040 0.000 0.989 138 E CA 1.293 57.717 56.400 0.041 0.000 0.800 138 E CB -0.664 29.062 29.700 0.043 0.000 0.746 138 E HN 0.612 nan 8.360 nan 0.000 0.452 139 A N 1.689 124.424 122.820 -0.142 0.000 2.015 139 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 139 A C 1.804 179.297 177.584 -0.153 0.000 1.163 139 A CA 1.131 53.078 52.037 -0.150 0.000 0.646 139 A CB -0.359 18.514 19.000 -0.210 0.000 0.806 139 A HN 0.116 nan 8.150 nan 0.000 0.448 140 N N -0.725 117.833 118.700 -0.237 0.000 2.512 140 N HA 0.055 4.794 4.740 -0.001 0.000 0.183 140 N C 1.141 176.657 175.510 0.010 0.000 1.073 140 N CA 1.290 54.215 53.050 -0.208 0.000 0.911 140 N CB 0.182 38.303 38.487 -0.611 0.000 0.964 140 N HN 0.684 nan 8.380 nan 0.000 0.447 141 G N -1.568 107.257 108.800 0.043 0.000 2.198 141 G HA2 0.049 4.008 3.960 -0.001 0.000 0.156 141 G HA3 0.049 4.008 3.960 -0.001 0.000 0.156 141 G C 0.547 175.524 174.900 0.128 0.000 1.012 141 G CA 0.177 45.327 45.100 0.084 0.000 0.692 141 G HN 0.651 nan 8.290 nan 0.000 0.492 142 G N -0.972 107.956 108.800 0.213 0.000 2.601 142 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.261 142 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.261 142 G C 1.217 176.198 174.900 0.136 0.000 1.289 142 G CA 0.863 46.113 45.100 0.250 0.000 0.920 142 G HN 1.240 nan 8.290 nan 0.000 0.571 143 V N 1.127 120.925 119.914 -0.193 0.000 2.380 143 V HA -0.223 3.896 4.120 -0.001 0.000 0.251 143 V C 3.026 179.023 176.094 -0.162 0.000 1.063 143 V CA 2.930 65.031 62.300 -0.332 0.000 1.055 143 V CB -0.544 31.018 31.823 -0.434 0.000 0.657 143 V HN 0.659 nan 8.190 nan 0.000 0.455 144 K N 0.184 120.528 120.400 -0.092 0.000 2.057 144 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 144 K C 2.320 178.891 176.600 -0.048 0.000 1.049 144 K CA 1.584 57.834 56.287 -0.061 0.000 0.931 144 K CB -0.772 31.708 32.500 -0.034 0.000 0.714 144 K HN 0.495 nan 8.250 nan 0.000 0.440 145 A N 1.495 124.316 122.820 0.001 0.000 1.877 145 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 145 A C 2.203 179.712 177.584 -0.125 0.000 1.186 145 A CA 1.233 53.290 52.037 0.034 0.000 0.620 145 A CB -0.591 18.534 19.000 0.209 0.000 0.822 145 A HN 0.200 nan 8.150 nan 0.000 0.443 146 L N -0.138 120.901 121.223 -0.308 0.000 2.083 146 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 146 L C 2.390 179.029 176.870 -0.385 0.000 1.083 146 L CA 2.109 56.522 54.840 -0.712 0.000 0.752 146 L CB -0.753 40.834 42.059 -0.785 0.000 0.899 146 L HN 0.504 nan 8.230 nan 0.000 0.433 147 Q N -1.372 118.300 119.800 -0.213 0.000 2.224 147 Q HA -0.103 4.236 4.340 -0.001 0.000 0.203 147 Q C 2.083 178.038 176.000 -0.075 0.000 0.970 147 Q CA 1.276 57.008 55.803 -0.119 0.000 0.865 147 Q CB -0.081 28.604 28.738 -0.089 0.000 0.922 147 Q HN 0.683 nan 8.270 nan 0.000 0.445 148 A N 0.359 123.134 122.820 -0.074 0.000 1.887 148 A HA -0.020 4.300 4.320 -0.001 0.000 0.212 148 A C 1.876 179.462 177.584 0.004 0.000 1.198 148 A CA 0.430 52.452 52.037 -0.025 0.000 0.628 148 A CB -0.283 18.710 19.000 -0.013 0.000 0.847 148 A HN 0.249 nan 8.150 nan 0.000 0.449 149 I N -0.003 120.541 120.570 -0.043 0.000 2.567 149 I HA -0.226 3.944 4.170 -0.001 0.000 0.257 149 I C 2.584 178.768 176.117 0.111 0.000 1.184 149 I CA 1.004 62.306 61.300 0.003 0.000 1.451 149 I CB -0.048 37.867 38.000 -0.142 0.000 1.089 149 I HN 0.371 nan 8.210 nan 0.000 0.441 150 A N 0.375 123.211 122.820 0.027 0.000 2.095 150 A HA 0.181 4.500 4.320 -0.001 0.000 0.212 150 A C 2.337 180.044 177.584 0.205 0.000 1.162 150 A CA 0.814 52.970 52.037 0.198 0.000 0.753 150 A CB -0.827 18.236 19.000 0.105 0.000 0.840 150 A HN 0.390 nan 8.150 nan 0.000 0.468 151 G N 1.647 110.509 108.800 0.103 0.000 2.586 151 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 151 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 151 G C 0.055 174.962 174.900 0.012 0.000 1.216 151 G CA 1.447 46.576 45.100 0.048 0.000 0.786 151 G HN 0.548 nan 8.290 nan 0.000 0.583 152 P HA 0.089 nan 4.420 nan 0.000 0.242 152 P C -0.484 176.478 177.300 -0.563 0.000 1.197 152 P CA 0.434 63.338 63.100 -0.327 0.000 0.765 152 P CB -0.042 31.388 31.700 -0.450 0.000 0.936 153 F N 0.596 120.571 119.950 0.043 0.000 2.550 153 F HA 0.200 4.726 4.527 -0.001 0.000 0.348 153 F C 1.761 177.600 175.800 0.065 0.000 1.219 153 F CA -0.592 57.440 58.000 0.054 0.000 1.203 153 F CB 0.456 39.497 39.000 0.069 0.000 1.436 153 F HN -0.195 nan 8.300 nan 0.000 0.541 154 S N 0.096 115.881 115.700 0.141 0.000 2.382 154 S HA -0.218 4.251 4.470 -0.001 0.000 0.228 154 S C 1.473 176.142 174.600 0.114 0.000 1.027 154 S CA 1.147 59.412 58.200 0.109 0.000 0.991 154 S CB -0.208 63.025 63.200 0.054 0.000 0.823 154 S HN 0.668 nan 8.310 nan 0.000 0.469 155 Q N 0.626 120.496 119.800 0.118 0.000 2.451 155 Q HA 0.238 4.577 4.340 -0.001 0.000 0.206 155 Q C -0.155 175.896 176.000 0.085 0.000 0.947 155 Q CA 0.065 55.923 55.803 0.092 0.000 0.937 155 Q CB 0.113 28.899 28.738 0.081 0.000 1.025 155 Q HN 0.406 nan 8.270 nan 0.000 0.511 156 V N 2.223 122.199 119.914 0.103 0.000 2.686 156 V HA 0.132 4.251 4.120 -0.001 0.000 0.295 156 V C 0.283 176.320 176.094 -0.096 0.000 1.055 156 V CA -0.125 62.168 62.300 -0.012 0.000 1.050 156 V CB 0.986 32.747 31.823 -0.103 0.000 0.984 156 V HN 0.188 nan 8.190 nan 0.000 0.482 157 R N 3.306 123.687 120.500 -0.198 0.000 2.637 157 R HA 0.639 4.978 4.340 -0.001 0.000 0.291 157 R C -1.278 174.846 176.300 -0.293 0.000 0.963 157 R CA -0.450 55.580 56.100 -0.117 0.000 0.901 157 R CB 1.762 32.047 30.300 -0.024 0.000 1.160 157 R HN 0.517 nan 8.270 nan 0.000 0.457 158 F N -0.345 119.681 119.950 0.126 0.000 2.598 158 F HA 0.454 4.979 4.527 -0.002 0.000 0.327 158 F C 0.214 176.093 175.800 0.131 0.000 1.057 158 F CA -0.926 57.166 58.000 0.153 0.000 0.957 158 F CB 1.717 40.789 39.000 0.119 0.000 1.278 158 F HN 0.369 nan 8.300 nan 0.000 0.484 159 C N 5.089 124.615 119.300 0.376 0.000 2.814 159 C HA 0.485 4.944 4.460 -0.001 0.000 0.269 159 C C -2.644 172.504 174.990 0.264 0.000 1.090 159 C CA -2.357 56.802 59.018 0.234 0.000 1.492 159 C CB -0.739 27.081 27.740 0.133 0.000 1.825 159 C HN 0.417 nan 8.230 nan 0.000 0.442 160 P HA 0.290 nan 4.420 nan 0.000 0.268 160 P C -0.409 176.926 177.300 0.058 0.000 1.204 160 P CA 0.931 64.144 63.100 0.188 0.000 0.768 160 P CB 0.980 32.690 31.700 0.017 0.000 0.842 161 T N 0.805 115.424 114.554 0.109 0.000 2.982 161 T HA 0.652 5.002 4.350 -0.001 0.000 0.321 161 T C -0.439 174.397 174.700 0.227 0.000 1.229 161 T CA -0.114 62.068 62.100 0.137 0.000 1.044 161 T CB 1.754 70.721 68.868 0.166 0.000 1.184 161 T HN 0.685 nan 8.240 nan 0.000 0.477 162 G N 0.427 109.336 108.800 0.182 0.000 3.199 162 G HA2 0.422 4.381 3.960 -0.001 0.000 0.680 162 G HA3 0.422 4.381 3.960 -0.001 0.000 0.680 162 G C 0.696 175.614 174.900 0.031 0.000 1.197 162 G CA 0.186 45.371 45.100 0.141 0.000 1.143 162 G HN 1.849 nan 8.290 nan 0.000 0.492 163 G N 0.193 109.035 108.800 0.070 0.000 2.143 163 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.249 163 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.249 163 G C 0.420 175.377 174.900 0.094 0.000 0.981 163 G CA 0.379 45.518 45.100 0.065 0.000 0.665 163 G HN 1.518 nan 8.290 nan 0.000 0.528 164 I N 2.305 122.942 120.570 0.111 0.000 2.352 164 I HA 0.493 4.662 4.170 -0.001 0.000 0.290 164 I C 0.952 177.221 176.117 0.253 0.000 1.036 164 I CA -0.083 61.313 61.300 0.160 0.000 1.336 164 I CB 0.567 38.648 38.000 0.135 0.000 1.407 164 I HN 0.430 nan 8.210 nan 0.000 0.497 165 S N 7.967 123.694 115.700 0.044 0.000 2.709 165 S HA 0.622 5.091 4.470 -0.001 0.000 0.302 165 S C -2.036 172.089 174.600 -0.792 0.000 1.127 165 S CA -1.222 56.734 58.200 -0.407 0.000 0.905 165 S CB 2.270 65.317 63.200 -0.256 0.000 1.151 165 S HN 0.429 nan 8.310 nan 0.000 0.510 166 P HA -0.048 nan 4.420 nan 0.000 0.221 166 P C 1.225 178.422 177.300 -0.171 0.000 1.145 166 P CA 1.481 63.993 63.100 -0.979 0.000 0.795 166 P CB -0.301 30.842 31.700 -0.928 0.000 0.775 167 A N 0.671 123.381 122.820 -0.183 0.000 2.119 167 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 167 A C 1.632 179.260 177.584 0.074 0.000 1.153 167 A CA 1.550 53.569 52.037 -0.031 0.000 0.692 167 A CB -0.874 18.089 19.000 -0.061 0.000 0.799 167 A HN 0.394 nan 8.150 nan 0.000 0.458 168 N N -2.537 116.255 118.700 0.153 0.000 2.067 168 N HA -0.039 4.700 4.740 -0.001 0.000 0.227 168 N C 1.000 176.760 175.510 0.415 0.000 1.348 168 N CA 0.382 53.575 53.050 0.237 0.000 0.879 168 N CB -0.983 37.638 38.487 0.224 0.000 1.109 168 N HN 0.593 nan 8.380 nan 0.000 0.501 169 Y N 0.597 121.009 120.300 0.187 0.000 2.403 169 Y HA 0.130 4.680 4.550 -0.001 0.000 0.291 169 Y C 1.775 177.825 175.900 0.249 0.000 1.143 169 Y CA 0.254 58.522 58.100 0.279 0.000 1.257 169 Y CB -0.156 38.492 38.460 0.315 0.000 0.984 169 Y HN -0.127 nan 8.280 nan 0.000 0.550 170 R N 0.831 121.294 120.500 -0.062 0.000 2.148 170 R HA -0.113 4.226 4.340 -0.001 0.000 0.227 170 R C 1.444 177.739 176.300 -0.009 0.000 1.103 170 R CA 1.343 57.337 56.100 -0.178 0.000 0.983 170 R CB -0.232 29.962 30.300 -0.177 0.000 0.874 170 R HN 0.472 nan 8.270 nan 0.000 0.451 171 D N -0.186 120.250 120.400 0.061 0.000 2.178 171 D HA -0.160 4.479 4.640 -0.001 0.000 0.202 171 D C 1.526 177.798 176.300 -0.047 0.000 0.974 171 D CA 1.408 55.398 54.000 -0.018 0.000 0.841 171 D CB -0.090 40.670 40.800 -0.068 0.000 0.953 171 D HN 0.281 nan 8.370 nan 0.000 0.478 172 Y N 0.768 121.104 120.300 0.058 0.000 2.231 172 Y HA 0.068 4.617 4.550 -0.001 0.000 0.294 172 Y C 2.513 178.442 175.900 0.050 0.000 1.120 172 Y CA 0.325 58.467 58.100 0.070 0.000 1.141 172 Y CB -0.442 38.097 38.460 0.131 0.000 1.022 172 Y HN -0.144 nan 8.280 nan 0.000 0.523 173 L N -0.492 120.855 121.223 0.206 0.000 2.189 173 L HA -0.266 4.073 4.340 -0.001 0.000 0.214 173 L C 2.429 179.331 176.870 0.054 0.000 1.097 173 L CA 1.072 55.972 54.840 0.101 0.000 0.764 173 L CB -0.690 41.377 42.059 0.013 0.000 0.900 173 L HN 0.250 nan 8.230 nan 0.000 0.436 174 A N -0.362 122.476 122.820 0.030 0.000 2.168 174 A HA 0.050 4.369 4.320 -0.001 0.000 0.215 174 A C 1.148 178.739 177.584 0.012 0.000 1.152 174 A CA 0.311 52.352 52.037 0.005 0.000 0.716 174 A CB -0.406 18.584 19.000 -0.017 0.000 0.794 174 A HN 0.273 nan 8.150 nan 0.000 0.465 175 L N -0.195 121.047 121.223 0.031 0.000 2.380 175 L HA 0.124 4.463 4.340 -0.001 0.000 0.273 175 L C 1.600 178.501 176.870 0.052 0.000 1.138 175 L CA -0.352 54.505 54.840 0.028 0.000 0.832 175 L CB 0.814 42.889 42.059 0.028 0.000 1.124 175 L HN 0.328 nan 8.230 nan 0.000 0.454 176 K N 1.314 121.740 120.400 0.043 0.000 2.209 176 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 176 K C 1.731 178.382 176.600 0.084 0.000 1.048 176 K CA 1.697 58.016 56.287 0.053 0.000 0.940 176 K CB 0.164 32.689 32.500 0.042 0.000 0.729 176 K HN 0.788 nan 8.250 nan 0.000 0.451 177 S N -0.561 115.207 115.700 0.114 0.000 2.558 177 S HA 0.094 4.563 4.470 -0.001 0.000 0.217 177 S C 0.428 175.173 174.600 0.242 0.000 0.975 177 S CA -0.531 57.785 58.200 0.193 0.000 0.912 177 S CB 0.344 63.705 63.200 0.268 0.000 0.776 177 S HN -0.021 nan 8.310 nan 0.000 0.526 178 V N 2.536 122.560 119.914 0.184 0.000 2.394 178 V HA 0.366 4.485 4.120 -0.001 0.000 0.282 178 V C 0.834 177.011 176.094 0.139 0.000 1.031 178 V CA -0.489 61.931 62.300 0.200 0.000 0.881 178 V CB 1.341 33.289 31.823 0.208 0.000 0.982 178 V HN 0.394 nan 8.190 nan 0.000 0.451 179 L N 3.855 125.154 121.223 0.127 0.000 2.253 179 L HA 0.231 4.571 4.340 -0.001 0.000 0.205 179 L C 0.832 177.745 176.870 0.072 0.000 1.078 179 L CA 0.668 55.555 54.840 0.078 0.000 0.805 179 L CB 0.463 42.552 42.059 0.050 0.000 0.963 179 L HN 0.871 nan 8.230 nan 0.000 0.459 180 C N -1.574 117.780 119.300 0.091 0.000 3.295 180 C HA 0.673 5.132 4.460 -0.001 0.000 0.341 180 C C -0.771 174.285 174.990 0.111 0.000 1.418 180 C CA -1.553 57.516 59.018 0.085 0.000 1.240 180 C CB 0.849 28.611 27.740 0.037 0.000 1.562 180 C HN 0.225 nan 8.230 nan 0.000 0.457 181 I N -0.143 120.496 120.570 0.116 0.000 2.957 181 I HA 0.962 5.131 4.170 -0.001 0.000 0.310 181 I C 0.075 176.219 176.117 0.044 0.000 1.063 181 I CA -0.814 60.548 61.300 0.104 0.000 1.033 181 I CB 1.634 39.735 38.000 0.168 0.000 1.230 181 I HN 1.220 nan 8.210 nan 0.000 0.447 182 G N 0.804 109.616 108.800 0.019 0.000 2.416 182 G HA2 0.717 4.676 3.960 -0.001 0.000 0.324 182 G HA3 0.717 4.676 3.960 -0.001 0.000 0.324 182 G C -0.746 174.109 174.900 -0.075 0.000 1.194 182 G CA -0.704 44.373 45.100 -0.038 0.000 0.922 182 G HN 1.084 nan 8.290 nan 0.000 0.467 183 G N -0.217 108.437 108.800 -0.243 0.000 2.667 183 G HA2 0.490 4.450 3.960 -0.001 0.000 0.298 183 G HA3 0.490 4.450 3.960 -0.001 0.000 0.298 183 G C 0.399 175.074 174.900 -0.374 0.000 1.377 183 G CA 0.101 44.984 45.100 -0.362 0.000 0.964 183 G HN 1.088 nan 8.290 nan 0.000 0.493 184 S N -0.675 114.938 115.700 -0.145 0.000 2.568 184 S HA 0.041 4.510 4.470 -0.001 0.000 0.232 184 S C 1.145 175.728 174.600 -0.029 0.000 0.975 184 S CA 0.055 58.198 58.200 -0.094 0.000 0.949 184 S CB -0.364 62.836 63.200 -0.001 0.000 0.829 184 S HN 0.926 nan 8.310 nan 0.000 0.479 185 W N 0.555 121.827 121.300 -0.047 0.000 3.003 185 W HA 0.477 5.136 4.660 -0.002 0.000 0.257 185 W C 0.596 177.087 176.519 -0.047 0.000 1.308 185 W CA -0.363 56.951 57.345 -0.052 0.000 1.529 185 W CB -0.456 28.958 29.460 -0.077 0.000 1.115 185 W HN 0.158 nan 8.180 nan 0.000 0.659 186 L N 1.145 122.104 121.223 -0.440 0.000 2.376 186 L HA 0.038 4.377 4.340 -0.001 0.000 0.219 186 L C 0.670 177.485 176.870 -0.092 0.000 1.133 186 L CA 0.899 55.578 54.840 -0.269 0.000 0.816 186 L CB -0.442 41.387 42.059 -0.384 0.000 0.933 186 L HN -0.051 nan 8.230 nan 0.000 0.449 187 V N -0.129 119.741 119.914 -0.074 0.000 2.405 187 V HA 0.283 4.402 4.120 -0.001 0.000 0.253 187 V C -2.283 173.804 176.094 -0.011 0.000 0.963 187 V CA -1.397 60.885 62.300 -0.031 0.000 1.003 187 V CB 0.357 32.162 31.823 -0.030 0.000 1.251 187 V HN 0.030 nan 8.190 nan 0.000 0.520 188 P HA 0.159 nan 4.420 nan 0.000 0.265 188 P C 1.086 178.380 177.300 -0.009 0.000 1.193 188 P CA 0.390 63.498 63.100 0.013 0.000 0.765 188 P CB 1.195 32.907 31.700 0.020 0.000 0.823 189 A N 4.279 127.099 122.820 0.000 0.000 1.865 189 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 189 A C 1.885 179.458 177.584 -0.019 0.000 1.191 189 A CA 2.088 54.124 52.037 -0.001 0.000 0.623 189 A CB -1.334 17.671 19.000 0.009 0.000 0.826 189 A HN 0.699 nan 8.150 nan 0.000 0.444 190 D N 0.581 120.970 120.400 -0.019 0.000 2.149 190 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 190 D C 1.856 178.116 176.300 -0.067 0.000 1.001 190 D CA 1.828 55.809 54.000 -0.031 0.000 0.849 190 D CB -0.708 40.079 40.800 -0.022 0.000 0.939 190 D HN 0.440 nan 8.370 nan 0.000 0.449 191 A N 0.242 123.014 122.820 -0.080 0.000 1.968 191 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 191 A C 2.277 179.717 177.584 -0.240 0.000 1.169 191 A CA 0.793 52.748 52.037 -0.137 0.000 0.638 191 A CB -0.620 18.318 19.000 -0.105 0.000 0.812 191 A HN 0.243 nan 8.150 nan 0.000 0.446 192 L N 0.199 121.308 121.223 -0.191 0.000 2.156 192 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 192 L C 2.166 178.838 176.870 -0.329 0.000 1.095 192 L CA 1.911 56.593 54.840 -0.263 0.000 0.770 192 L CB -0.523 41.494 42.059 -0.070 0.000 0.914 192 L HN 0.521 nan 8.230 nan 0.000 0.439 193 E N -0.628 119.491 120.200 -0.134 0.000 2.047 193 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 193 E C 1.784 178.330 176.600 -0.091 0.000 0.987 193 E CA 1.094 57.479 56.400 -0.024 0.000 0.799 193 E CB -0.297 29.404 29.700 0.003 0.000 0.752 193 E HN 0.497 nan 8.360 nan 0.000 0.449 194 A N 0.649 123.375 122.820 -0.157 0.000 2.302 194 A HA 0.317 4.637 4.320 -0.001 0.000 0.219 194 A C 1.549 178.977 177.584 -0.260 0.000 1.243 194 A CA 0.521 52.468 52.037 -0.150 0.000 0.856 194 A CB -0.574 18.358 19.000 -0.113 0.000 0.893 194 A HN 0.305 nan 8.150 nan 0.000 0.491 195 G N 0.291 108.797 108.800 -0.490 0.000 2.258 195 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.274 195 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.274 195 G C 0.095 174.467 174.900 -0.879 0.000 1.021 195 G CA 0.520 45.127 45.100 -0.820 0.000 0.798 195 G HN 0.577 nan 8.290 nan 0.000 0.507 196 D N -0.306 119.722 120.400 -0.620 0.000 2.600 196 D HA 0.275 4.914 4.640 -0.001 0.000 0.226 196 D C 1.284 177.363 176.300 -0.368 0.000 1.119 196 D CA -0.583 53.199 54.000 -0.362 0.000 1.051 196 D CB -0.476 40.199 40.800 -0.208 0.000 1.106 196 D HN 0.509 nan 8.370 nan 0.000 0.491 197 Y N 0.186 120.453 120.300 -0.054 0.000 2.439 197 Y HA -0.068 4.481 4.550 -0.002 0.000 0.292 197 Y C 1.990 177.877 175.900 -0.023 0.000 1.130 197 Y CA 0.245 58.320 58.100 -0.042 0.000 1.254 197 Y CB 0.234 38.670 38.460 -0.040 0.000 1.000 197 Y HN 0.208 nan 8.280 nan 0.000 0.554 198 D N 0.216 120.671 120.400 0.091 0.000 2.144 198 D HA -0.162 4.478 4.640 -0.001 0.000 0.200 198 D C 2.132 178.454 176.300 0.037 0.000 0.978 198 D CA 0.985 55.021 54.000 0.060 0.000 0.833 198 D CB -0.267 40.556 40.800 0.039 0.000 0.961 198 D HN 0.288 nan 8.370 nan 0.000 0.470 199 R N 0.596 121.102 120.500 0.009 0.000 2.096 199 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 199 R C 2.378 178.691 176.300 0.022 0.000 1.127 199 R CA 0.747 56.851 56.100 0.006 0.000 0.968 199 R CB -0.209 30.078 30.300 -0.022 0.000 0.861 199 R HN 0.153 nan 8.270 nan 0.000 0.440 200 I N 0.143 120.726 120.570 0.022 0.000 2.252 200 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 200 I C 1.992 178.136 176.117 0.046 0.000 1.102 200 I CA 1.502 62.823 61.300 0.035 0.000 1.385 200 I CB -0.333 37.702 38.000 0.059 0.000 1.064 200 I HN 0.232 nan 8.210 nan 0.000 0.414 201 T N 0.694 115.282 114.554 0.056 0.000 2.746 201 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 201 T C 1.898 176.626 174.700 0.046 0.000 1.039 201 T CA 1.264 63.392 62.100 0.048 0.000 1.142 201 T CB -0.134 68.763 68.868 0.048 0.000 0.866 201 T HN 0.302 nan 8.240 nan 0.000 0.444 202 K N 0.719 121.148 120.400 0.048 0.000 2.026 202 K HA 0.026 4.345 4.320 -0.001 0.000 0.208 202 K C 2.259 178.903 176.600 0.072 0.000 1.048 202 K CA 1.036 57.355 56.287 0.053 0.000 0.929 202 K CB -0.422 32.106 32.500 0.046 0.000 0.713 202 K HN 0.267 nan 8.250 nan 0.000 0.439 203 L N 0.631 121.902 121.223 0.080 0.000 2.079 203 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 203 L C 2.575 179.515 176.870 0.116 0.000 1.081 203 L CA 1.288 56.204 54.840 0.126 0.000 0.752 203 L CB -0.585 41.548 42.059 0.124 0.000 0.896 203 L HN 0.245 nan 8.230 nan 0.000 0.433 204 A N -0.074 122.782 122.820 0.059 0.000 1.873 204 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 204 A C 2.393 180.020 177.584 0.072 0.000 1.186 204 A CA 1.460 53.520 52.037 0.038 0.000 0.616 204 A CB -0.445 18.565 19.000 0.017 0.000 0.823 204 A HN 0.294 nan 8.150 nan 0.000 0.442 205 R N -0.360 120.183 120.500 0.071 0.000 2.081 205 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 205 R C 2.131 178.492 176.300 0.102 0.000 1.131 205 R CA 1.771 57.915 56.100 0.074 0.000 0.960 205 R CB -0.293 30.043 30.300 0.059 0.000 0.856 205 R HN 0.687 nan 8.270 nan 0.000 0.436 206 E N 0.158 120.430 120.200 0.120 0.000 2.106 206 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 206 E C 1.968 178.704 176.600 0.225 0.000 0.984 206 E CA 1.122 57.610 56.400 0.148 0.000 0.806 206 E CB -0.080 29.701 29.700 0.136 0.000 0.750 206 E HN 0.359 nan 8.360 nan 0.000 0.458 207 A N 0.828 123.804 122.820 0.260 0.000 1.877 207 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 207 A C 2.496 180.285 177.584 0.342 0.000 1.186 207 A CA 1.287 53.546 52.037 0.370 0.000 0.620 207 A CB -0.709 18.437 19.000 0.244 0.000 0.822 207 A HN 0.131 nan 8.150 nan 0.000 0.443 208 V N 0.209 120.241 119.914 0.198 0.000 2.307 208 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 208 V C 2.553 178.723 176.094 0.128 0.000 1.045 208 V CA 2.111 64.497 62.300 0.143 0.000 1.024 208 V CB -0.682 31.193 31.823 0.088 0.000 0.651 208 V HN 0.504 nan 8.190 nan 0.000 0.449 209 E N 0.626 120.900 120.200 0.124 0.000 2.107 209 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 209 E C 2.314 178.976 176.600 0.104 0.000 0.982 209 E CA 1.231 57.688 56.400 0.094 0.000 0.809 209 E CB -0.645 29.103 29.700 0.080 0.000 0.756 209 E HN 0.596 nan 8.360 nan 0.000 0.459 210 G N 0.691 109.595 108.800 0.173 0.000 2.559 210 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.216 210 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.216 210 G C 1.408 176.338 174.900 0.051 0.000 1.126 210 G CA 0.728 45.939 45.100 0.185 0.000 0.778 210 G HN 0.319 nan 8.290 nan 0.000 0.543 211 A N -0.372 122.469 122.820 0.035 0.000 2.308 211 A HA 0.383 4.702 4.320 -0.001 0.000 0.217 211 A C 1.252 178.800 177.584 -0.060 0.000 1.216 211 A CA -0.058 51.905 52.037 -0.125 0.000 0.864 211 A CB 0.157 19.145 19.000 -0.020 0.000 0.902 211 A HN 0.303 nan 8.150 nan 0.000 0.499 212 K N -0.082 120.311 120.400 -0.011 0.000 2.149 212 K HA 0.459 4.779 4.320 -0.001 0.000 0.245 212 K C -0.220 176.371 176.600 -0.016 0.000 1.024 212 K CA -0.276 56.009 56.287 -0.004 0.000 0.899 212 K CB 0.421 32.930 32.500 0.014 0.000 1.038 212 K HN 0.136 nan 8.250 nan 0.000 0.496 213 L N 0.000 121.218 121.223 -0.009 0.000 2.949 213 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 213 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 213 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502