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 2ywx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MICIIMGSES DLKIAEKAVN ILKEFGVEFE VRVASAHRTP ELVEEIVKNS DATA SEQUENCE KADVFIAIAG LAAHLPGVVA SLTTKPVIAV PVDAKLDGLD ALLSSVQMPP DATA SEQUENCE GIPVATVGID RGENAAILAL EILALKDENI AKKLIEYREK MKKKVYASDE DATA SEQUENCE KVKEMFK 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 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 I N 3.309 123.852 120.570 -0.045 0.000 2.498 2 I HA 0.594 4.764 4.170 0.001 0.000 0.290 2 I C -1.095 174.977 176.117 -0.074 0.000 1.032 2 I CA -0.792 60.451 61.300 -0.094 0.000 1.073 2 I CB 2.074 40.045 38.000 -0.048 0.000 1.251 2 I HN 0.864 nan 8.210 nan 0.000 0.426 3 C N 8.071 127.248 119.300 -0.205 0.000 2.281 3 C HA 0.593 5.053 4.460 0.001 0.000 0.323 3 C C -0.093 174.916 174.990 0.032 0.000 1.270 3 C CA -0.481 58.481 59.018 -0.093 0.000 1.559 3 C CB -0.675 26.942 27.740 -0.206 0.000 2.239 3 C HN 0.604 nan 8.230 nan 0.000 0.488 4 I N 7.499 128.111 120.570 0.071 0.000 2.321 4 I HA 0.427 4.598 4.170 0.001 0.000 0.291 4 I C -0.172 176.002 176.117 0.095 0.000 0.998 4 I CA -0.074 61.264 61.300 0.064 0.000 1.227 4 I CB 0.980 38.989 38.000 0.015 0.000 1.368 4 I HN 0.506 nan 8.210 nan 0.000 0.466 5 I N 6.909 127.540 120.570 0.103 0.000 2.418 5 I HA 0.397 4.568 4.170 0.001 0.000 0.287 5 I C -0.368 175.787 176.117 0.064 0.000 1.008 5 I CA -0.484 60.872 61.300 0.093 0.000 1.104 5 I CB 1.745 39.812 38.000 0.111 0.000 1.264 5 I HN 0.453 nan 8.210 nan 0.000 0.438 6 M N 3.970 123.603 119.600 0.054 0.000 2.238 6 M HA 0.327 4.807 4.480 0.001 0.000 0.350 6 M C 1.242 177.572 176.300 0.050 0.000 1.138 6 M CA -0.204 55.122 55.300 0.044 0.000 1.040 6 M CB 1.819 34.441 32.600 0.036 0.000 1.639 6 M HN 0.768 nan 8.290 nan 0.000 0.451 7 G N 0.763 109.596 108.800 0.056 0.000 2.572 7 G HA2 0.003 3.963 3.960 0.001 0.000 0.216 7 G HA3 0.003 3.963 3.960 0.001 0.000 0.216 7 G C 0.410 175.353 174.900 0.072 0.000 1.133 7 G CA 0.347 45.497 45.100 0.083 0.000 0.791 7 G HN 0.611 nan 8.290 nan 0.000 0.538 8 S N -1.571 114.157 115.700 0.047 0.000 2.547 8 S HA 0.270 4.740 4.470 0.001 0.000 0.270 8 S C 0.241 174.854 174.600 0.021 0.000 1.150 8 S CA -0.353 57.864 58.200 0.028 0.000 0.850 8 S CB 1.599 64.817 63.200 0.029 0.000 1.118 8 S HN 0.129 nan 8.310 nan 0.000 0.461 9 E N 1.447 121.655 120.200 0.013 0.000 2.472 9 E HA -0.020 4.330 4.350 0.001 0.000 0.200 9 E C 0.914 177.521 176.600 0.012 0.000 1.046 9 E CA 1.001 57.408 56.400 0.013 0.000 0.871 9 E CB -0.066 29.639 29.700 0.009 0.000 0.806 9 E HN 0.586 nan 8.360 nan 0.000 0.533 10 S N 0.880 116.588 115.700 0.012 0.000 2.481 10 S HA -0.062 4.409 4.470 0.001 0.000 0.231 10 S C 0.748 175.355 174.600 0.011 0.000 0.996 10 S CA 0.591 58.797 58.200 0.011 0.000 0.942 10 S CB 0.126 63.332 63.200 0.011 0.000 0.768 10 S HN 0.321 nan 8.310 nan 0.000 0.520 11 D N 1.043 121.451 120.400 0.014 0.000 2.328 11 D HA 0.131 4.772 4.640 0.001 0.000 0.221 11 D C 1.452 177.758 176.300 0.010 0.000 1.072 11 D CA -0.047 53.960 54.000 0.012 0.000 0.850 11 D CB 0.092 40.902 40.800 0.016 0.000 0.922 11 D HN 0.219 nan 8.370 nan 0.000 0.516 12 L N 2.156 123.386 121.223 0.011 0.000 2.046 12 L HA -0.221 4.119 4.340 0.001 0.000 0.208 12 L C 2.323 179.196 176.870 0.006 0.000 1.077 12 L CA 1.870 56.717 54.840 0.011 0.000 0.747 12 L CB -0.399 41.668 42.059 0.014 0.000 0.896 12 L HN -0.041 nan 8.230 nan 0.000 0.432 13 K N -1.167 119.236 120.400 0.006 0.000 2.032 13 K HA -0.216 4.105 4.320 0.001 0.000 0.209 13 K C 1.967 178.566 176.600 -0.002 0.000 1.048 13 K CA 2.118 58.407 56.287 0.003 0.000 0.927 13 K CB -0.774 31.729 32.500 0.005 0.000 0.712 13 K HN 0.236 nan 8.250 nan 0.000 0.441 14 I N 1.913 122.481 120.570 -0.003 0.000 2.439 14 I HA -0.110 4.060 4.170 0.001 0.000 0.251 14 I C 2.542 178.648 176.117 -0.019 0.000 1.139 14 I CA 1.128 62.423 61.300 -0.008 0.000 1.438 14 I CB -0.471 37.526 38.000 -0.005 0.000 1.085 14 I HN 0.332 nan 8.210 nan 0.000 0.427 15 A N -0.213 122.598 122.820 -0.015 0.000 1.969 15 A HA -0.171 4.149 4.320 0.001 0.000 0.218 15 A C 2.209 179.766 177.584 -0.045 0.000 1.169 15 A CA 1.389 53.410 52.037 -0.027 0.000 0.635 15 A CB -0.534 18.462 19.000 -0.008 0.000 0.810 15 A HN 0.474 nan 8.150 nan 0.000 0.445 16 E N -0.095 120.089 120.200 -0.027 0.000 2.208 16 E HA -0.130 4.221 4.350 0.001 0.000 0.193 16 E C 1.833 178.408 176.600 -0.042 0.000 0.988 16 E CA 0.858 57.241 56.400 -0.028 0.000 0.828 16 E CB -0.095 29.603 29.700 -0.004 0.000 0.763 16 E HN 0.585 nan 8.360 nan 0.000 0.478 17 K N 0.793 121.171 120.400 -0.036 0.000 2.057 17 K HA -0.135 4.185 4.320 0.001 0.000 0.207 17 K C 2.207 178.766 176.600 -0.069 0.000 1.049 17 K CA 1.173 57.440 56.287 -0.034 0.000 0.931 17 K CB -0.122 32.364 32.500 -0.023 0.000 0.714 17 K HN 0.036 nan 8.250 nan 0.000 0.440 18 A N 1.077 123.837 122.820 -0.100 0.000 1.855 18 A HA -0.119 4.202 4.320 0.001 0.000 0.215 18 A C 2.407 179.838 177.584 -0.255 0.000 1.191 18 A CA 1.393 53.332 52.037 -0.163 0.000 0.613 18 A CB -0.766 18.137 19.000 -0.161 0.000 0.829 18 A HN 0.058 nan 8.150 nan 0.000 0.442 19 V N 1.354 121.097 119.914 -0.284 0.000 2.282 19 V HA -0.309 3.812 4.120 0.001 0.000 0.249 19 V C 2.274 178.230 176.094 -0.230 0.000 1.057 19 V CA 2.238 64.282 62.300 -0.426 0.000 1.032 19 V CB -1.045 30.643 31.823 -0.225 0.000 0.645 19 V HN 0.566 nan 8.190 nan 0.000 0.447 20 N N -0.006 118.636 118.700 -0.096 0.000 2.205 20 N HA -0.118 4.622 4.740 0.001 0.000 0.186 20 N C 1.666 177.177 175.510 0.002 0.000 1.015 20 N CA 1.332 54.372 53.050 -0.016 0.000 0.862 20 N CB -0.238 38.253 38.487 0.007 0.000 0.986 20 N HN 0.357 nan 8.380 nan 0.000 0.429 21 I N 1.116 121.659 120.570 -0.046 0.000 2.233 21 I HA -0.120 4.050 4.170 0.001 0.000 0.243 21 I C 2.223 178.357 176.117 0.030 0.000 1.093 21 I CA 0.646 61.940 61.300 -0.010 0.000 1.380 21 I CB -1.021 36.900 38.000 -0.133 0.000 1.067 21 I HN 0.077 nan 8.210 nan 0.000 0.413 22 L N 0.426 121.569 121.223 -0.133 0.000 2.131 22 L HA -0.210 4.131 4.340 0.001 0.000 0.210 22 L C 2.478 179.434 176.870 0.143 0.000 1.092 22 L CA 1.328 56.111 54.840 -0.095 0.000 0.759 22 L CB -0.601 41.203 42.059 -0.425 0.000 0.903 22 L HN 0.239 nan 8.230 nan 0.000 0.435 23 K N 0.142 120.625 120.400 0.138 0.000 2.148 23 K HA -0.142 4.179 4.320 0.001 0.000 0.204 23 K C 1.866 178.557 176.600 0.152 0.000 1.050 23 K CA 1.110 57.524 56.287 0.211 0.000 0.942 23 K CB -0.037 32.570 32.500 0.179 0.000 0.724 23 K HN 0.405 nan 8.250 nan 0.000 0.446 24 E N -0.216 120.073 120.200 0.147 0.000 2.274 24 E HA -0.096 4.255 4.350 0.001 0.000 0.194 24 E C 1.076 177.669 176.600 -0.012 0.000 0.996 24 E CA 0.734 57.176 56.400 0.070 0.000 0.840 24 E CB 0.051 29.791 29.700 0.067 0.000 0.772 24 E HN 0.222 nan 8.360 nan 0.000 0.491 25 F N -0.066 119.875 119.950 -0.014 0.000 2.727 25 F HA 0.245 4.773 4.527 0.001 0.000 0.302 25 F C 1.416 177.224 175.800 0.013 0.000 1.097 25 F CA 0.409 58.399 58.000 -0.016 0.000 1.330 25 F CB 0.675 39.641 39.000 -0.058 0.000 1.084 25 F HN -0.027 nan 8.300 nan 0.000 0.578 26 G N 1.712 110.618 108.800 0.176 0.000 2.295 26 G HA2 -0.165 3.795 3.960 0.001 0.000 0.287 26 G HA3 -0.165 3.795 3.960 0.001 0.000 0.287 26 G C -0.058 174.921 174.900 0.132 0.000 1.055 26 G CA 0.300 45.475 45.100 0.125 0.000 0.922 26 G HN 0.507 nan 8.290 nan 0.000 0.503 27 V N -3.787 116.236 119.914 0.182 0.000 2.769 27 V HA 0.866 4.987 4.120 0.001 0.000 0.312 27 V C 0.377 176.577 176.094 0.177 0.000 1.058 27 V CA -1.709 60.679 62.300 0.148 0.000 0.952 27 V CB 2.076 33.972 31.823 0.122 0.000 1.019 27 V HN 0.190 nan 8.190 nan 0.000 0.445 28 E N 2.656 122.903 120.200 0.078 0.000 2.373 28 E HA 0.500 4.850 4.350 0.001 0.000 0.267 28 E C -0.692 175.973 176.600 0.108 0.000 1.032 28 E CA 0.354 56.751 56.400 -0.005 0.000 0.889 28 E CB 1.276 30.953 29.700 -0.039 0.000 0.984 28 E HN 0.795 nan 8.360 nan 0.000 0.425 29 F N -0.887 119.039 119.950 -0.039 0.000 2.807 29 F HA 0.526 5.054 4.527 0.002 0.000 0.316 29 F C -1.082 174.696 175.800 -0.037 0.000 1.162 29 F CA -1.056 56.913 58.000 -0.051 0.000 0.910 29 F CB 1.183 40.154 39.000 -0.048 0.000 1.314 29 F HN 0.025 nan 8.300 nan 0.000 0.454 30 E N 1.184 121.534 120.200 0.250 0.000 2.317 30 E HA 0.659 5.010 4.350 0.001 0.000 0.270 30 E C -1.518 175.228 176.600 0.243 0.000 0.885 30 E CA -0.887 55.601 56.400 0.146 0.000 0.760 30 E CB 2.918 32.651 29.700 0.055 0.000 1.227 30 E HN 0.585 nan 8.360 nan 0.000 0.434 31 V N 3.297 123.326 119.914 0.192 0.000 2.444 31 V HA 0.543 4.664 4.120 0.001 0.000 0.294 31 V C -0.139 176.013 176.094 0.097 0.000 1.022 31 V CA -0.857 61.535 62.300 0.154 0.000 0.850 31 V CB 1.463 33.387 31.823 0.168 0.000 0.992 31 V HN 0.430 nan 8.190 nan 0.000 0.426 32 R N 2.993 123.544 120.500 0.085 0.000 2.888 32 R HA 0.812 5.153 4.340 0.001 0.000 0.266 32 R C -1.411 174.924 176.300 0.058 0.000 1.020 32 R CA -0.878 55.263 56.100 0.068 0.000 0.963 32 R CB 2.415 32.760 30.300 0.076 0.000 1.197 32 R HN 0.418 nan 8.270 nan 0.000 0.481 33 V N 0.601 120.543 119.914 0.046 0.000 2.487 33 V HA 0.818 4.938 4.120 0.001 0.000 0.298 33 V C -0.641 175.474 176.094 0.035 0.000 1.028 33 V CA -0.740 61.583 62.300 0.038 0.000 0.860 33 V CB 1.591 33.431 31.823 0.027 0.000 0.991 33 V HN 0.928 nan 8.190 nan 0.000 0.427 34 A N 3.117 125.961 122.820 0.040 0.000 2.512 34 A HA 0.705 5.025 4.320 0.001 0.000 0.294 34 A C -0.609 177.008 177.584 0.055 0.000 1.054 34 A CA -0.403 51.657 52.037 0.038 0.000 0.756 34 A CB 1.875 20.900 19.000 0.042 0.000 1.293 34 A HN 0.731 nan 8.150 nan 0.000 0.395 35 S N 1.504 117.231 115.700 0.045 0.000 2.499 35 S HA 0.533 5.003 4.470 0.001 0.000 0.279 35 S C 1.333 176.045 174.600 0.188 0.000 1.219 35 S CA 0.190 58.453 58.200 0.105 0.000 1.062 35 S CB 1.103 64.235 63.200 -0.113 0.000 0.978 35 S HN 1.805 nan 8.310 nan 0.000 0.489 36 A N 4.158 127.161 122.820 0.304 0.000 1.969 36 A HA -0.024 4.296 4.320 0.001 0.000 0.218 36 A C 1.541 179.268 177.584 0.237 0.000 1.169 36 A CA 1.693 53.840 52.037 0.184 0.000 0.635 36 A CB -0.953 18.095 19.000 0.081 0.000 0.810 36 A HN 1.056 nan 8.150 nan 0.000 0.445 37 H N -2.092 116.977 119.070 -0.002 0.000 2.344 37 H HA 0.179 4.736 4.556 0.002 0.000 0.307 37 H C 2.226 177.551 175.328 -0.005 0.000 1.057 37 H CA 0.410 56.455 56.048 -0.005 0.000 1.373 37 H CB -0.143 29.600 29.762 -0.031 0.000 1.421 37 H HN 0.309 nan 8.280 nan 0.000 0.532 38 R N 1.068 121.505 120.500 -0.106 0.000 2.119 38 R HA 0.013 4.354 4.340 0.001 0.000 0.222 38 R C 0.583 176.856 176.300 -0.044 0.000 1.088 38 R CA 1.502 57.528 56.100 -0.122 0.000 0.984 38 R CB 0.334 30.491 30.300 -0.238 0.000 0.884 38 R HN 0.418 nan 8.270 nan 0.000 0.447 39 T N -2.067 112.479 114.554 -0.013 0.000 3.658 39 T HA 0.240 4.590 4.350 0.001 0.000 0.245 39 T C -2.115 172.599 174.700 0.023 0.000 1.292 39 T CA -1.501 60.600 62.100 0.002 0.000 1.598 39 T CB 1.272 70.138 68.868 -0.004 0.000 0.861 39 T HN -0.104 nan 8.240 nan 0.000 0.663 40 P HA -0.191 nan 4.420 nan 0.000 0.219 40 P C 1.423 178.732 177.300 0.017 0.000 1.146 40 P CA 1.322 64.441 63.100 0.031 0.000 0.808 40 P CB 0.328 32.047 31.700 0.033 0.000 0.779 41 E N 0.132 120.340 120.200 0.013 0.000 2.285 41 E HA -0.107 4.243 4.350 0.001 0.000 0.194 41 E C 1.995 178.601 176.600 0.010 0.000 0.997 41 E CA 0.531 56.936 56.400 0.009 0.000 0.845 41 E CB -1.278 28.426 29.700 0.007 0.000 0.782 41 E HN 0.208 nan 8.360 nan 0.000 0.491 42 L N 0.980 122.211 121.223 0.013 0.000 2.095 42 L HA -0.026 4.314 4.340 0.001 0.000 0.204 42 L C 2.353 179.236 176.870 0.020 0.000 1.080 42 L CA 0.989 55.839 54.840 0.017 0.000 0.759 42 L CB -0.401 41.668 42.059 0.017 0.000 0.914 42 L HN -0.058 nan 8.230 nan 0.000 0.439 43 V N -0.052 119.874 119.914 0.018 0.000 2.261 43 V HA -0.323 3.797 4.120 0.001 0.000 0.246 43 V C 2.564 178.653 176.094 -0.008 0.000 1.047 43 V CA 2.099 64.405 62.300 0.011 0.000 1.015 43 V CB -0.706 31.122 31.823 0.009 0.000 0.642 43 V HN 0.579 nan 8.190 nan 0.000 0.446 44 E N 0.056 120.250 120.200 -0.009 0.000 2.070 44 E HA -0.327 4.024 4.350 0.001 0.000 0.197 44 E C 2.298 178.895 176.600 -0.005 0.000 1.004 44 E CA 1.958 58.348 56.400 -0.018 0.000 0.805 44 E CB -0.160 29.535 29.700 -0.009 0.000 0.744 44 E HN 0.736 nan 8.360 nan 0.000 0.451 45 E N 0.159 120.364 120.200 0.009 0.000 2.110 45 E HA -0.193 4.158 4.350 0.001 0.000 0.193 45 E C 2.141 178.763 176.600 0.036 0.000 0.988 45 E CA 1.222 57.634 56.400 0.020 0.000 0.804 45 E CB -0.102 29.609 29.700 0.019 0.000 0.745 45 E HN 0.368 nan 8.360 nan 0.000 0.458 46 I N 0.374 120.970 120.570 0.044 0.000 2.202 46 I HA -0.226 3.944 4.170 0.001 0.000 0.242 46 I C 2.357 178.549 176.117 0.126 0.000 1.091 46 I CA 0.643 61.991 61.300 0.081 0.000 1.368 46 I CB -0.129 37.925 38.000 0.089 0.000 1.058 46 I HN 0.077 nan 8.210 nan 0.000 0.410 47 V N 0.961 120.913 119.914 0.063 0.000 2.270 47 V HA -0.264 3.857 4.120 0.001 0.000 0.245 47 V C 2.325 178.464 176.094 0.076 0.000 1.043 47 V CA 1.809 64.115 62.300 0.010 0.000 1.014 47 V CB -0.691 30.977 31.823 -0.259 0.000 0.645 47 V HN 0.362 nan 8.190 nan 0.000 0.447 48 K N 0.395 120.812 120.400 0.028 0.000 2.281 48 K HA -0.107 4.214 4.320 0.001 0.000 0.203 48 K C 1.385 178.024 176.600 0.064 0.000 1.046 48 K CA 1.243 57.552 56.287 0.037 0.000 0.938 48 K CB -0.150 32.358 32.500 0.014 0.000 0.737 48 K HN 0.463 nan 8.250 nan 0.000 0.458 49 N N 0.093 118.839 118.700 0.078 0.000 2.184 49 N HA -0.012 4.729 4.740 0.001 0.000 0.206 49 N C -0.104 175.457 175.510 0.084 0.000 1.151 49 N CA 0.060 53.151 53.050 0.068 0.000 0.878 49 N CB 0.924 39.440 38.487 0.048 0.000 1.014 49 N HN -0.046 nan 8.380 nan 0.000 0.512 50 S N 0.827 116.613 115.700 0.144 0.000 2.585 50 S HA 0.147 4.618 4.470 0.001 0.000 0.273 50 S C 1.026 175.666 174.600 0.066 0.000 1.339 50 S CA -0.018 58.257 58.200 0.125 0.000 1.028 50 S CB 0.730 64.077 63.200 0.245 0.000 0.906 50 S HN -0.035 nan 8.310 nan 0.000 0.528 51 K N 2.113 122.509 120.400 -0.006 0.000 2.373 51 K HA 0.334 4.655 4.320 0.001 0.000 0.202 51 K C 0.415 176.965 176.600 -0.084 0.000 1.025 51 K CA -0.018 56.255 56.287 -0.024 0.000 1.115 51 K CB -0.299 32.188 32.500 -0.022 0.000 0.858 51 K HN 0.566 nan 8.250 nan 0.000 0.525 52 A N 1.397 124.103 122.820 -0.190 0.000 2.462 52 A HA 0.084 4.404 4.320 0.001 0.000 0.243 52 A C 0.547 177.957 177.584 -0.290 0.000 1.076 52 A CA 0.001 51.840 52.037 -0.330 0.000 0.773 52 A CB 0.269 18.873 19.000 -0.661 0.000 1.010 52 A HN 0.029 nan 8.150 nan 0.000 0.493 53 D N 0.216 120.497 120.400 -0.198 0.000 2.305 53 D HA 0.155 4.795 4.640 0.001 0.000 0.206 53 D C -0.106 176.129 176.300 -0.109 0.000 0.974 53 D CA 1.086 55.022 54.000 -0.106 0.000 0.871 53 D CB 0.412 41.173 40.800 -0.065 0.000 0.947 53 D HN 0.221 nan 8.370 nan 0.000 0.516 54 V N 0.851 120.640 119.914 -0.208 0.000 2.760 54 V HA 0.354 4.474 4.120 0.001 0.000 0.309 54 V C -0.908 175.028 176.094 -0.263 0.000 1.077 54 V CA -0.868 61.352 62.300 -0.134 0.000 0.910 54 V CB 2.218 33.992 31.823 -0.081 0.000 1.008 54 V HN -0.198 nan 8.190 nan 0.000 0.424 55 F N 4.057 124.002 119.950 -0.009 0.000 2.443 55 F HA 0.662 5.189 4.527 0.000 0.000 0.335 55 F C 0.151 175.943 175.800 -0.015 0.000 1.104 55 F CA -0.575 57.422 58.000 -0.005 0.000 1.013 55 F CB 1.700 40.699 39.000 -0.000 0.000 1.136 55 F HN 0.223 nan 8.300 nan 0.000 0.470 56 I N 3.425 124.086 120.570 0.151 0.000 2.382 56 I HA 0.499 4.670 4.170 0.001 0.000 0.285 56 I C -0.510 175.659 176.117 0.086 0.000 1.007 56 I CA -0.656 60.688 61.300 0.073 0.000 1.142 56 I CB 1.325 39.325 38.000 -0.000 0.000 1.289 56 I HN 0.637 nan 8.210 nan 0.000 0.453 57 A N 8.163 131.026 122.820 0.071 0.000 2.292 57 A HA 0.844 5.165 4.320 0.001 0.000 0.319 57 A C -0.534 177.069 177.584 0.032 0.000 1.206 57 A CA -0.401 51.669 52.037 0.055 0.000 0.835 57 A CB 0.599 19.624 19.000 0.042 0.000 1.164 57 A HN 0.698 nan 8.150 nan 0.000 0.505 58 I N 2.061 122.649 120.570 0.030 0.000 2.439 58 I HA 0.616 4.786 4.170 0.001 0.000 0.283 58 I C 0.130 176.261 176.117 0.022 0.000 1.023 58 I CA -0.121 61.190 61.300 0.019 0.000 1.100 58 I CB 1.718 39.725 38.000 0.013 0.000 1.238 58 I HN 0.755 nan 8.210 nan 0.000 0.445 59 A N 4.170 127.000 122.820 0.016 0.000 2.606 59 A HA 0.928 5.249 4.320 0.001 0.000 0.293 59 A C -0.561 177.026 177.584 0.005 0.000 1.082 59 A CA -0.455 51.591 52.037 0.015 0.000 0.685 59 A CB 1.659 20.665 19.000 0.011 0.000 1.284 59 A HN 0.719 nan 8.150 nan 0.000 0.408 60 G N -0.905 107.896 108.800 0.001 0.000 2.938 60 G HA2 0.672 4.632 3.960 0.001 0.000 0.258 60 G HA3 0.672 4.632 3.960 0.001 0.000 0.258 60 G C 0.214 175.100 174.900 -0.024 0.000 1.356 60 G CA -0.259 44.837 45.100 -0.005 0.000 1.052 60 G HN 1.455 nan 8.290 nan 0.000 0.550 61 L N -1.507 119.704 121.223 -0.020 0.000 7.036 61 L HA -0.285 4.055 4.340 0.001 0.000 0.055 61 L C 1.609 178.448 176.870 -0.052 0.000 1.497 61 L CA 0.862 55.681 54.840 -0.034 0.000 1.662 61 L CB -1.057 40.977 42.059 -0.042 0.000 2.723 61 L HN 0.895 nan 8.230 nan 0.000 1.084 62 A N 0.708 123.467 122.820 -0.102 0.000 2.993 62 A HA 0.504 4.825 4.320 0.001 0.000 0.281 62 A C 0.552 177.993 177.584 -0.238 0.000 1.847 62 A CA 0.605 52.570 52.037 -0.119 0.000 1.470 62 A CB -0.986 17.899 19.000 -0.192 0.000 1.028 62 A HN 0.843 nan 8.150 nan 0.000 0.604 63 A N 1.676 124.470 122.820 -0.043 0.000 2.476 63 A HA 0.317 4.638 4.320 0.001 0.000 0.275 63 A C 0.590 178.268 177.584 0.156 0.000 1.133 63 A CA 0.112 52.136 52.037 -0.022 0.000 0.797 63 A CB -0.525 18.480 19.000 0.007 0.000 1.081 63 A HN 0.889 nan 8.150 nan 0.000 0.510 64 H N 2.279 121.270 119.070 -0.132 0.000 2.755 64 H HA 0.046 4.600 4.556 -0.002 0.000 0.273 64 H C 1.481 176.758 175.328 -0.085 0.000 1.055 64 H CA -0.178 55.804 56.048 -0.110 0.000 1.191 64 H CB 0.465 30.143 29.762 -0.140 0.000 1.536 64 H HN 0.640 nan 8.280 nan 0.000 0.529 65 L N 2.585 123.831 121.223 0.038 0.000 1.994 65 L HA -0.036 4.305 4.340 0.001 0.000 0.208 65 L C -0.981 175.893 176.870 0.007 0.000 1.071 65 L CA 1.729 56.582 54.840 0.022 0.000 0.745 65 L CB -0.854 41.220 42.059 0.026 0.000 0.892 65 L HN 0.054 nan 8.230 nan 0.000 0.431 66 P HA -0.134 nan 4.420 nan 0.000 0.215 66 P C 1.639 178.924 177.300 -0.025 0.000 1.157 66 P CA 1.950 65.047 63.100 -0.004 0.000 0.874 66 P CB -0.449 31.253 31.700 0.004 0.000 0.790 67 G N -0.475 108.311 108.800 -0.024 0.000 2.418 67 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 67 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 67 G C 1.634 176.501 174.900 -0.054 0.000 1.158 67 G CA 0.813 45.885 45.100 -0.046 0.000 0.771 67 G HN 0.166 nan 8.290 nan 0.000 0.545 68 V N 0.444 120.334 119.914 -0.040 0.000 2.427 68 V HA -0.147 3.973 4.120 0.001 0.000 0.248 68 V C 3.014 179.059 176.094 -0.081 0.000 1.051 68 V CA 1.372 63.645 62.300 -0.045 0.000 1.048 68 V CB -0.209 31.605 31.823 -0.014 0.000 0.666 68 V HN 0.251 nan 8.190 nan 0.000 0.456 69 V N 0.365 120.218 119.914 -0.102 0.000 2.358 69 V HA -0.218 3.902 4.120 0.001 0.000 0.246 69 V C 2.684 178.641 176.094 -0.229 0.000 1.047 69 V CA 1.949 64.129 62.300 -0.200 0.000 1.035 69 V CB -1.045 30.656 31.823 -0.204 0.000 0.658 69 V HN 0.555 nan 8.190 nan 0.000 0.452 70 A N 0.592 123.328 122.820 -0.140 0.000 1.969 70 A HA -0.168 4.153 4.320 0.001 0.000 0.218 70 A C 2.450 179.978 177.584 -0.094 0.000 1.169 70 A CA 1.897 53.869 52.037 -0.107 0.000 0.635 70 A CB -0.610 18.354 19.000 -0.060 0.000 0.810 70 A HN 0.680 nan 8.150 nan 0.000 0.445 71 S N -0.829 114.819 115.700 -0.087 0.000 2.561 71 S HA 0.130 4.600 4.470 0.001 0.000 0.225 71 S C 1.310 175.866 174.600 -0.074 0.000 0.977 71 S CA 0.874 59.033 58.200 -0.068 0.000 0.926 71 S CB -0.351 62.815 63.200 -0.057 0.000 0.769 71 S HN 0.432 nan 8.310 nan 0.000 0.533 72 L N 0.529 121.686 121.223 -0.110 0.000 2.693 72 L HA 0.372 4.713 4.340 0.001 0.000 0.235 72 L C 0.909 177.710 176.870 -0.116 0.000 1.127 72 L CA 0.102 54.876 54.840 -0.110 0.000 0.914 72 L CB 0.722 42.700 42.059 -0.135 0.000 1.193 72 L HN 0.352 nan 8.230 nan 0.000 0.502 73 T N -2.017 112.463 114.554 -0.124 0.000 2.821 73 T HA 0.245 4.595 4.350 0.001 0.000 0.306 73 T C 0.565 175.250 174.700 -0.025 0.000 1.313 73 T CA 0.080 62.138 62.100 -0.071 0.000 1.012 73 T CB 1.659 70.459 68.868 -0.113 0.000 1.298 73 T HN 0.054 nan 8.240 nan 0.000 0.502 74 T N -0.306 114.261 114.554 0.022 0.000 3.054 74 T HA 0.374 4.724 4.350 0.001 0.000 0.255 74 T C 0.478 175.212 174.700 0.058 0.000 1.035 74 T CA -0.372 61.744 62.100 0.027 0.000 0.941 74 T CB 0.056 68.938 68.868 0.023 0.000 1.026 74 T HN 0.326 nan 8.240 nan 0.000 0.533 75 K N 2.655 123.122 120.400 0.113 0.000 2.219 75 K HA 0.335 4.655 4.320 0.001 0.000 0.258 75 K C -2.732 173.959 176.600 0.153 0.000 1.008 75 K CA -2.283 54.100 56.287 0.161 0.000 0.928 75 K CB 0.075 32.761 32.500 0.311 0.000 0.983 75 K HN 0.113 nan 8.250 nan 0.000 0.484 76 P HA 0.041 nan 4.420 nan 0.000 0.267 76 P C -0.817 176.568 177.300 0.140 0.000 1.205 76 P CA -0.052 63.100 63.100 0.088 0.000 0.765 76 P CB 0.518 32.247 31.700 0.049 0.000 0.828 77 V N 6.001 125.974 119.914 0.098 0.000 2.378 77 V HA 0.345 4.466 4.120 0.001 0.000 0.288 77 V C 0.268 176.398 176.094 0.060 0.000 1.016 77 V CA -0.438 61.927 62.300 0.108 0.000 0.840 77 V CB 1.252 33.099 31.823 0.041 0.000 0.994 77 V HN 0.401 nan 8.190 nan 0.000 0.431 78 I N 4.232 124.839 120.570 0.062 0.000 2.359 78 I HA 0.695 4.865 4.170 0.001 0.000 0.294 78 I C 0.519 176.651 176.117 0.025 0.000 0.987 78 I CA -0.193 61.123 61.300 0.027 0.000 1.225 78 I CB 1.671 39.676 38.000 0.008 0.000 1.366 78 I HN 0.670 nan 8.210 nan 0.000 0.466 79 A N 6.317 129.145 122.820 0.013 0.000 2.324 79 A HA 0.780 5.101 4.320 0.001 0.000 0.330 79 A C -0.706 176.880 177.584 0.004 0.000 1.165 79 A CA -0.493 51.550 52.037 0.011 0.000 0.813 79 A CB 1.259 20.263 19.000 0.008 0.000 1.197 79 A HN 0.456 nan 8.150 nan 0.000 0.484 80 V N 4.341 124.258 119.914 0.004 0.000 2.349 80 V HA 0.325 4.445 4.120 0.001 0.000 0.284 80 V C -2.539 173.557 176.094 0.002 0.000 1.014 80 V CA -1.557 60.743 62.300 -0.001 0.000 0.826 80 V CB 1.374 33.194 31.823 -0.006 0.000 1.009 80 V HN 0.771 nan 8.190 nan 0.000 0.431 81 P HA 0.236 nan 4.420 nan 0.000 0.276 81 P C -0.623 176.678 177.300 0.002 0.000 1.235 81 P CA -0.006 63.096 63.100 0.003 0.000 0.772 81 P CB 0.954 32.656 31.700 0.003 0.000 0.871 82 V N 3.968 123.884 119.914 0.003 0.000 2.435 82 V HA 0.205 4.325 4.120 0.001 0.000 0.290 82 V C 0.261 176.356 176.094 0.002 0.000 1.030 82 V CA -0.633 61.669 62.300 0.003 0.000 0.881 82 V CB 1.555 33.381 31.823 0.005 0.000 0.983 82 V HN 0.597 nan 8.190 nan 0.000 0.445 83 D N 4.379 124.780 120.400 0.003 0.000 2.374 83 D HA 0.328 4.969 4.640 0.001 0.000 0.240 83 D C 0.456 176.758 176.300 0.003 0.000 1.229 83 D CA -0.196 53.805 54.000 0.002 0.000 0.895 83 D CB 1.806 42.608 40.800 0.003 0.000 1.046 83 D HN 0.519 nan 8.370 nan 0.000 0.498 84 A N 2.516 125.337 122.820 0.002 0.000 2.419 84 A HA 0.267 4.588 4.320 0.001 0.000 0.233 84 A C 0.505 178.090 177.584 0.002 0.000 1.217 84 A CA 0.009 52.048 52.037 0.003 0.000 0.944 84 A CB 0.340 19.342 19.000 0.003 0.000 1.025 84 A HN 0.409 nan 8.150 nan 0.000 0.524 85 K N -2.083 118.318 120.400 0.001 0.000 2.610 85 K HA 0.528 4.848 4.320 0.001 0.000 0.278 85 K C -1.003 175.598 176.600 0.001 0.000 0.964 85 K CA -0.698 55.590 56.287 0.001 0.000 0.859 85 K CB 0.727 33.227 32.500 -0.000 0.000 1.434 85 K HN 0.215 nan 8.250 nan 0.000 0.410 86 L N 3.113 124.337 121.223 0.002 0.000 3.742 86 L HA -0.267 4.074 4.340 0.001 0.000 0.431 86 L C -0.302 176.570 176.870 0.002 0.000 1.220 86 L CA 1.775 56.616 54.840 0.002 0.000 0.863 86 L CB -2.100 39.960 42.059 0.002 0.000 1.751 86 L HN 0.917 nan 8.230 nan 0.000 0.922 87 D N -1.764 118.638 120.400 0.002 0.000 2.713 87 D HA -0.252 4.388 4.640 0.001 0.000 0.231 87 D C 1.090 177.391 176.300 0.002 0.000 1.173 87 D CA 1.346 55.348 54.000 0.002 0.000 0.628 87 D CB -1.397 39.404 40.800 0.003 0.000 1.033 87 D HN 1.413 nan 8.370 nan 0.000 0.419 88 G N -1.053 107.749 108.800 0.002 0.000 2.162 88 G HA2 -0.367 3.593 3.960 0.001 0.000 0.260 88 G HA3 -0.367 3.593 3.960 0.001 0.000 0.260 88 G C 0.776 175.678 174.900 0.003 0.000 0.976 88 G CA 0.362 45.464 45.100 0.002 0.000 0.655 88 G HN 0.487 nan 8.290 nan 0.000 0.533 89 L N 0.679 121.904 121.223 0.003 0.000 2.291 89 L HA 0.063 4.404 4.340 0.001 0.000 0.214 89 L C 2.112 178.985 176.870 0.005 0.000 1.120 89 L CA 2.395 57.237 54.840 0.004 0.000 0.799 89 L CB -0.726 41.335 42.059 0.003 0.000 0.925 89 L HN 0.331 nan 8.230 nan 0.000 0.446 90 D N 0.021 120.424 120.400 0.006 0.000 2.084 90 D HA -0.097 4.543 4.640 0.001 0.000 0.199 90 D C 2.066 178.375 176.300 0.014 0.000 0.981 90 D CA 1.432 55.438 54.000 0.009 0.000 0.841 90 D CB 0.103 40.906 40.800 0.004 0.000 0.997 90 D HN 0.264 nan 8.370 nan 0.000 0.454 91 A N 1.246 124.071 122.820 0.009 0.000 2.024 91 A HA -0.124 4.196 4.320 0.001 0.000 0.220 91 A C 2.232 179.823 177.584 0.012 0.000 1.164 91 A CA 0.768 52.812 52.037 0.011 0.000 0.643 91 A CB -0.734 18.268 19.000 0.004 0.000 0.806 91 A HN 0.230 nan 8.150 nan 0.000 0.451 92 L N -0.684 120.543 121.223 0.008 0.000 1.973 92 L HA -0.120 4.220 4.340 0.001 0.000 0.208 92 L C 2.439 179.312 176.870 0.005 0.000 1.073 92 L CA 1.604 56.448 54.840 0.005 0.000 0.746 92 L CB -0.300 41.761 42.059 0.003 0.000 0.891 92 L HN 0.409 nan 8.230 nan 0.000 0.433 93 L N -0.979 120.247 121.223 0.005 0.000 2.141 93 L HA -0.177 4.163 4.340 0.001 0.000 0.209 93 L C 2.717 179.588 176.870 0.002 0.000 1.094 93 L CA 1.056 55.897 54.840 0.002 0.000 0.763 93 L CB -0.489 41.571 42.059 0.002 0.000 0.908 93 L HN 0.300 nan 8.230 nan 0.000 0.437 94 S N -0.504 115.205 115.700 0.015 0.000 2.442 94 S HA -0.135 4.335 4.470 0.001 0.000 0.236 94 S C 2.064 176.670 174.600 0.009 0.000 1.007 94 S CA 1.542 59.758 58.200 0.025 0.000 0.965 94 S CB -0.012 63.239 63.200 0.084 0.000 0.773 94 S HN 0.622 nan 8.310 nan 0.000 0.504 95 S N -0.755 114.950 115.700 0.008 0.000 2.527 95 S HA 0.191 4.661 4.470 0.001 0.000 0.227 95 S C 1.667 176.261 174.600 -0.009 0.000 1.059 95 S CA 0.480 58.680 58.200 -0.000 0.000 0.919 95 S CB -0.185 63.020 63.200 0.008 0.000 0.805 95 S HN 0.290 nan 8.310 nan 0.000 0.500 96 V N 1.667 121.577 119.914 -0.007 0.000 2.488 96 V HA 0.078 4.198 4.120 0.001 0.000 0.246 96 V C 0.987 177.073 176.094 -0.013 0.000 1.046 96 V CA 1.387 63.682 62.300 -0.008 0.000 1.053 96 V CB -0.422 31.398 31.823 -0.005 0.000 0.679 96 V HN 0.415 nan 8.190 nan 0.000 0.458 97 Q N 1.020 120.810 119.800 -0.016 0.000 2.600 97 Q HA 0.189 4.529 4.340 0.001 0.000 0.276 97 Q C 0.174 176.156 176.000 -0.029 0.000 1.006 97 Q CA 0.062 55.853 55.803 -0.020 0.000 0.942 97 Q CB -0.180 28.547 28.738 -0.019 0.000 1.383 97 Q HN 0.476 nan 8.270 nan 0.000 0.414 98 M N 1.892 121.474 119.600 -0.029 0.000 2.207 98 M HA 0.198 4.679 4.480 0.001 0.000 0.311 98 M C -1.732 174.549 176.300 -0.032 0.000 1.127 98 M CA -1.556 53.722 55.300 -0.036 0.000 1.181 98 M CB -0.408 32.173 32.600 -0.032 0.000 1.409 98 M HN 0.052 nan 8.290 nan 0.000 0.461 99 P HA 0.427 nan 4.420 nan 0.000 0.284 99 P C -2.740 174.545 177.300 -0.024 0.000 1.258 99 P CA -1.498 61.584 63.100 -0.030 0.000 0.824 99 P CB -0.412 31.267 31.700 -0.034 0.000 1.038 100 P HA 0.067 nan 4.420 nan 0.000 0.261 100 P C 1.055 178.346 177.300 -0.016 0.000 1.173 100 P CA 1.580 64.671 63.100 -0.016 0.000 0.760 100 P CB -0.228 31.463 31.700 -0.014 0.000 0.783 101 G N 2.880 111.672 108.800 -0.014 0.000 2.308 101 G HA2 -0.186 3.774 3.960 0.001 0.000 0.221 101 G HA3 -0.186 3.774 3.960 0.001 0.000 0.221 101 G C 0.086 174.976 174.900 -0.016 0.000 1.032 101 G CA -0.329 44.763 45.100 -0.014 0.000 0.623 101 G HN 0.510 nan 8.290 nan 0.000 0.506 102 I N 3.482 124.040 120.570 -0.020 0.000 2.697 102 I HA 0.325 4.495 4.170 0.001 0.000 0.279 102 I C -2.115 173.988 176.117 -0.022 0.000 1.171 102 I CA -2.320 58.967 61.300 -0.023 0.000 1.135 102 I CB 0.420 38.401 38.000 -0.032 0.000 1.445 102 I HN 0.069 nan 8.210 nan 0.000 0.541 103 P HA 0.373 nan 4.420 nan 0.000 0.276 103 P C -0.552 176.742 177.300 -0.010 0.000 1.244 103 P CA -0.292 62.801 63.100 -0.012 0.000 0.801 103 P CB 2.542 34.238 31.700 -0.007 0.000 1.006 104 V N 0.895 120.804 119.914 -0.009 0.000 2.623 104 V HA 0.442 4.562 4.120 0.001 0.000 0.304 104 V C 0.003 176.096 176.094 -0.001 0.000 1.054 104 V CA -0.921 61.377 62.300 -0.004 0.000 0.882 104 V CB 1.755 33.572 31.823 -0.009 0.000 1.002 104 V HN 0.775 nan 8.190 nan 0.000 0.424 105 A N 3.682 126.504 122.820 0.004 0.000 2.396 105 A HA 0.630 4.950 4.320 0.001 0.000 0.279 105 A C 0.374 177.958 177.584 0.000 0.000 1.165 105 A CA 0.083 52.121 52.037 0.002 0.000 0.824 105 A CB -0.061 18.940 19.000 0.002 0.000 1.100 105 A HN 0.752 nan 8.150 nan 0.000 0.516 106 T N 2.569 117.122 114.554 -0.002 0.000 2.824 106 T HA 0.554 4.905 4.350 0.001 0.000 0.280 106 T C 0.356 175.054 174.700 -0.004 0.000 0.995 106 T CA -0.262 61.836 62.100 -0.003 0.000 1.009 106 T CB 1.196 70.062 68.868 -0.002 0.000 0.955 106 T HN 0.997 nan 8.240 nan 0.000 0.452 107 V N 0.396 120.307 119.914 -0.005 0.000 3.166 107 V HA 0.997 5.118 4.120 0.001 0.000 0.317 107 V C 0.780 176.872 176.094 -0.004 0.000 1.136 107 V CA -1.140 61.156 62.300 -0.007 0.000 1.035 107 V CB 0.846 32.662 31.823 -0.012 0.000 1.110 107 V HN 0.917 nan 8.190 nan 0.000 0.450 108 G N -0.077 108.721 108.800 -0.003 0.000 2.690 108 G HA2 0.346 4.306 3.960 0.001 0.000 0.239 108 G HA3 0.346 4.306 3.960 0.001 0.000 0.239 108 G C -0.045 174.854 174.900 -0.001 0.000 1.233 108 G CA -0.651 44.448 45.100 -0.001 0.000 0.847 108 G HN 0.846 nan 8.290 nan 0.000 0.588 109 I N 0.959 121.529 120.570 0.000 0.000 2.598 109 I HA -0.005 4.165 4.170 0.001 0.000 0.284 109 I C 0.238 176.355 176.117 0.000 0.000 1.140 109 I CA 0.329 61.629 61.300 0.001 0.000 1.420 109 I CB 0.533 38.535 38.000 0.002 0.000 1.387 109 I HN 0.505 nan 8.210 nan 0.000 0.553 110 D N 3.341 123.741 120.400 -0.001 0.000 3.079 110 D HA -0.170 4.470 4.640 0.001 0.000 0.214 110 D C 0.338 176.636 176.300 -0.004 0.000 1.145 110 D CA 0.781 54.780 54.000 -0.002 0.000 0.958 110 D CB -0.682 40.119 40.800 0.001 0.000 1.117 110 D HN 0.518 nan 8.370 nan 0.000 0.416 111 R N 0.599 121.095 120.500 -0.006 0.000 4.496 111 R HA 0.321 4.661 4.340 0.001 0.000 0.211 111 R C 1.712 178.000 176.300 -0.019 0.000 1.738 111 R CA 0.523 56.618 56.100 -0.009 0.000 1.528 111 R CB -0.241 30.055 30.300 -0.006 0.000 1.414 111 R HN 0.265 nan 8.270 nan 0.000 0.812 112 G N 0.707 109.493 108.800 -0.023 0.000 2.432 112 G HA2 -0.288 3.673 3.960 0.001 0.000 0.219 112 G HA3 -0.288 3.673 3.960 0.001 0.000 0.219 112 G C 1.260 176.126 174.900 -0.058 0.000 1.135 112 G CA 0.249 45.325 45.100 -0.040 0.000 0.767 112 G HN 0.462 nan 8.290 nan 0.000 0.550 113 E N 0.477 120.652 120.200 -0.042 0.000 2.072 113 E HA -0.105 4.246 4.350 0.001 0.000 0.191 113 E C 2.215 178.778 176.600 -0.062 0.000 0.985 113 E CA 0.971 57.344 56.400 -0.046 0.000 0.801 113 E CB -0.255 29.445 29.700 0.001 0.000 0.750 113 E HN 0.561 nan 8.360 nan 0.000 0.452 114 N N -0.526 118.152 118.700 -0.037 0.000 2.309 114 N HA -0.112 4.628 4.740 0.001 0.000 0.182 114 N C 1.677 177.149 175.510 -0.064 0.000 1.018 114 N CA 0.495 53.522 53.050 -0.039 0.000 0.876 114 N CB -0.011 38.467 38.487 -0.015 0.000 0.972 114 N HN 0.165 nan 8.380 nan 0.000 0.434 115 A N 1.104 123.884 122.820 -0.066 0.000 1.898 115 A HA 0.034 4.355 4.320 0.001 0.000 0.216 115 A C 2.290 179.806 177.584 -0.113 0.000 1.181 115 A CA 1.489 53.483 52.037 -0.071 0.000 0.620 115 A CB -0.554 18.412 19.000 -0.056 0.000 0.819 115 A HN 0.328 nan 8.150 nan 0.000 0.442 116 A N -0.034 122.696 122.820 -0.151 0.000 1.898 116 A HA 0.001 4.321 4.320 0.001 0.000 0.216 116 A C 1.982 179.393 177.584 -0.290 0.000 1.181 116 A CA 1.466 53.370 52.037 -0.222 0.000 0.620 116 A CB -0.433 18.417 19.000 -0.250 0.000 0.819 116 A HN 0.387 nan 8.150 nan 0.000 0.442 117 I N -0.399 120.005 120.570 -0.277 0.000 2.226 117 I HA -0.189 3.982 4.170 0.001 0.000 0.245 117 I C 2.426 178.411 176.117 -0.219 0.000 1.100 117 I CA 1.169 62.277 61.300 -0.320 0.000 1.374 117 I CB -1.282 36.594 38.000 -0.206 0.000 1.057 117 I HN 0.365 nan 8.210 nan 0.000 0.413 118 L N 1.622 122.760 121.223 -0.142 0.000 2.046 118 L HA -0.117 4.223 4.340 0.001 0.000 0.208 118 L C 2.563 179.369 176.870 -0.107 0.000 1.077 118 L CA 2.175 56.957 54.840 -0.097 0.000 0.747 118 L CB -0.908 41.113 42.059 -0.064 0.000 0.896 118 L HN 0.181 nan 8.230 nan 0.000 0.432 119 A N -0.680 122.063 122.820 -0.129 0.000 1.933 119 A HA -0.150 4.170 4.320 0.001 0.000 0.218 119 A C 2.259 179.756 177.584 -0.146 0.000 1.175 119 A CA 1.923 53.888 52.037 -0.121 0.000 0.628 119 A CB -0.837 18.085 19.000 -0.130 0.000 0.814 119 A HN 0.507 nan 8.150 nan 0.000 0.444 120 L N -0.634 120.455 121.223 -0.223 0.000 2.093 120 L HA -0.169 4.171 4.340 0.001 0.000 0.208 120 L C 2.513 179.288 176.870 -0.158 0.000 1.085 120 L CA 1.394 56.083 54.840 -0.251 0.000 0.755 120 L CB -0.527 41.224 42.059 -0.514 0.000 0.904 120 L HN 0.460 nan 8.230 nan 0.000 0.435 121 E N 0.240 120.357 120.200 -0.138 0.000 2.153 121 E HA -0.206 4.144 4.350 0.001 0.000 0.194 121 E C 2.248 178.818 176.600 -0.050 0.000 0.988 121 E CA 1.131 57.487 56.400 -0.073 0.000 0.811 121 E CB -0.081 29.585 29.700 -0.057 0.000 0.746 121 E HN 0.528 nan 8.360 nan 0.000 0.466 122 I N 0.947 121.483 120.570 -0.057 0.000 2.233 122 I HA -0.250 3.921 4.170 0.001 0.000 0.243 122 I C 2.336 178.432 176.117 -0.035 0.000 1.093 122 I CA 0.920 62.197 61.300 -0.039 0.000 1.380 122 I CB -0.175 37.803 38.000 -0.037 0.000 1.067 122 I HN 0.090 nan 8.210 nan 0.000 0.413 123 L N 0.655 121.849 121.223 -0.049 0.000 2.083 123 L HA -0.172 4.168 4.340 0.001 0.000 0.209 123 L C 2.810 179.667 176.870 -0.020 0.000 1.083 123 L CA 1.150 55.968 54.840 -0.037 0.000 0.752 123 L CB -0.810 41.221 42.059 -0.046 0.000 0.899 123 L HN 0.235 nan 8.230 nan 0.000 0.433 124 A N 0.245 123.052 122.820 -0.022 0.000 2.084 124 A HA -0.165 4.156 4.320 0.001 0.000 0.221 124 A C 2.207 179.794 177.584 0.004 0.000 1.161 124 A CA 1.296 53.333 52.037 -0.000 0.000 0.653 124 A CB -0.693 18.309 19.000 0.004 0.000 0.802 124 A HN 0.428 nan 8.150 nan 0.000 0.457 125 L N -1.790 119.431 121.223 -0.003 0.000 2.362 125 L HA -0.078 4.263 4.340 0.001 0.000 0.219 125 L C 2.404 179.275 176.870 0.002 0.000 1.134 125 L CA 1.669 56.510 54.840 0.001 0.000 0.807 125 L CB -0.193 41.865 42.059 -0.002 0.000 0.927 125 L HN 0.429 nan 8.230 nan 0.000 0.447 126 K N -1.449 118.952 120.400 0.001 0.000 2.435 126 K HA 0.032 4.353 4.320 0.001 0.000 0.199 126 K C 0.139 176.742 176.600 0.006 0.000 1.153 126 K CA -0.048 56.240 56.287 0.002 0.000 0.974 126 K CB 0.823 33.322 32.500 -0.001 0.000 0.997 126 K HN -0.055 nan 8.250 nan 0.000 0.547 127 D N 1.366 121.771 120.400 0.008 0.000 2.460 127 D HA 0.079 4.720 4.640 0.001 0.000 0.232 127 D C -0.007 176.307 176.300 0.023 0.000 1.079 127 D CA 0.022 54.031 54.000 0.015 0.000 0.864 127 D CB 1.495 42.305 40.800 0.017 0.000 1.048 127 D HN 0.092 nan 8.370 nan 0.000 0.523 128 E N 2.110 122.323 120.200 0.022 0.000 2.204 128 E HA -0.192 4.159 4.350 0.001 0.000 0.194 128 E C 1.365 177.986 176.600 0.036 0.000 0.989 128 E CA 0.529 56.945 56.400 0.026 0.000 0.824 128 E CB 0.233 29.945 29.700 0.021 0.000 0.756 128 E HN 0.406 nan 8.360 nan 0.000 0.477 129 N N 0.953 119.675 118.700 0.037 0.000 2.188 129 N HA -0.128 4.612 4.740 0.001 0.000 0.184 129 N C 1.553 177.106 175.510 0.072 0.000 1.018 129 N CA 1.030 54.106 53.050 0.044 0.000 0.858 129 N CB 0.020 38.530 38.487 0.039 0.000 0.989 129 N HN 0.113 nan 8.380 nan 0.000 0.426 130 I N -0.089 120.529 120.570 0.080 0.000 2.353 130 I HA -0.111 4.059 4.170 0.001 0.000 0.248 130 I C 2.293 178.484 176.117 0.124 0.000 1.119 130 I CA 0.788 62.163 61.300 0.125 0.000 1.417 130 I CB -0.417 37.627 38.000 0.074 0.000 1.078 130 I HN 0.209 nan 8.210 nan 0.000 0.421 131 A N 1.004 123.869 122.820 0.075 0.000 1.883 131 A HA -0.284 4.036 4.320 0.001 0.000 0.217 131 A C 2.391 180.025 177.584 0.084 0.000 1.186 131 A CA 2.048 54.126 52.037 0.068 0.000 0.624 131 A CB -0.568 18.458 19.000 0.043 0.000 0.822 131 A HN 0.336 nan 8.150 nan 0.000 0.444 132 K N -0.149 120.295 120.400 0.073 0.000 2.057 132 K HA -0.170 4.151 4.320 0.001 0.000 0.207 132 K C 2.008 178.657 176.600 0.082 0.000 1.049 132 K CA 1.738 58.063 56.287 0.063 0.000 0.931 132 K CB -0.182 32.344 32.500 0.043 0.000 0.714 132 K HN 0.453 nan 8.250 nan 0.000 0.440 133 K N 0.496 120.960 120.400 0.106 0.000 2.147 133 K HA -0.107 4.213 4.320 0.001 0.000 0.205 133 K C 2.119 178.867 176.600 0.246 0.000 1.049 133 K CA 1.118 57.463 56.287 0.096 0.000 0.936 133 K CB -0.073 32.472 32.500 0.075 0.000 0.722 133 K HN 0.174 nan 8.250 nan 0.000 0.446 134 L N 0.704 122.121 121.223 0.323 0.000 2.046 134 L HA -0.178 4.162 4.340 0.001 0.000 0.208 134 L C 2.320 179.338 176.870 0.247 0.000 1.077 134 L CA 1.143 56.183 54.840 0.333 0.000 0.747 134 L CB -0.336 41.830 42.059 0.178 0.000 0.896 134 L HN 0.164 nan 8.230 nan 0.000 0.432 135 I N -0.295 120.367 120.570 0.152 0.000 2.286 135 I HA -0.268 3.902 4.170 0.001 0.000 0.248 135 I C 2.400 178.570 176.117 0.089 0.000 1.115 135 I CA 1.332 62.694 61.300 0.102 0.000 1.392 135 I CB -0.224 37.816 38.000 0.067 0.000 1.065 135 I HN 0.324 nan 8.210 nan 0.000 0.418 136 E N -0.106 120.147 120.200 0.088 0.000 2.106 136 E HA -0.256 4.094 4.350 0.001 0.000 0.192 136 E C 2.058 178.691 176.600 0.055 0.000 0.984 136 E CA 1.154 57.582 56.400 0.045 0.000 0.806 136 E CB -0.275 29.434 29.700 0.015 0.000 0.750 136 E HN 0.467 nan 8.360 nan 0.000 0.458 137 Y N 2.150 122.454 120.300 0.006 0.000 2.165 137 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 137 Y C 2.154 178.074 175.900 0.033 0.000 1.155 137 Y CA 1.573 59.694 58.100 0.034 0.000 1.164 137 Y CB 0.057 38.646 38.460 0.216 0.000 0.978 137 Y HN -0.154 nan 8.280 nan 0.000 0.513 138 R N -0.229 120.302 120.500 0.052 0.000 2.092 138 R HA -0.137 4.204 4.340 0.001 0.000 0.231 138 R C 2.062 178.295 176.300 -0.113 0.000 1.119 138 R CA 1.317 57.391 56.100 -0.044 0.000 0.970 138 R CB -0.233 30.089 30.300 0.036 0.000 0.864 138 R HN 0.345 nan 8.270 nan 0.000 0.440 139 E N 1.162 121.320 120.200 -0.071 0.000 2.051 139 E HA -0.165 4.185 4.350 0.001 0.000 0.192 139 E C 1.853 178.370 176.600 -0.138 0.000 0.991 139 E CA 1.219 57.572 56.400 -0.079 0.000 0.799 139 E CB -0.081 29.601 29.700 -0.030 0.000 0.748 139 E HN 0.289 nan 8.360 nan 0.000 0.449 140 K N 0.104 120.407 120.400 -0.161 0.000 2.074 140 K HA -0.112 4.208 4.320 0.001 0.000 0.209 140 K C 2.285 178.737 176.600 -0.247 0.000 1.048 140 K CA 1.393 57.565 56.287 -0.191 0.000 0.926 140 K CB -0.211 32.157 32.500 -0.220 0.000 0.713 140 K HN 0.158 nan 8.250 nan 0.000 0.444 141 M N 0.661 120.067 119.600 -0.322 0.000 2.175 141 M HA -0.165 4.316 4.480 0.001 0.000 0.264 141 M C 1.930 178.060 176.300 -0.284 0.000 1.063 141 M CA 1.573 56.694 55.300 -0.298 0.000 1.119 141 M CB -0.192 32.227 32.600 -0.302 0.000 1.377 141 M HN 0.056 nan 8.290 nan 0.000 0.415 142 K N 0.111 120.315 120.400 -0.328 0.000 2.097 142 K HA -0.129 4.191 4.320 0.001 0.000 0.206 142 K C 1.908 178.015 176.600 -0.823 0.000 1.049 142 K CA 0.886 56.839 56.287 -0.556 0.000 0.933 142 K CB -0.096 32.092 32.500 -0.520 0.000 0.717 142 K HN 0.158 nan 8.250 nan 0.000 0.442 143 K N 1.393 121.520 120.400 -0.455 0.000 2.148 143 K HA -0.092 4.228 4.320 0.001 0.000 0.204 143 K C 1.760 178.274 176.600 -0.145 0.000 1.050 143 K CA 1.311 57.459 56.287 -0.231 0.000 0.942 143 K CB -0.162 32.288 32.500 -0.083 0.000 0.724 143 K HN 0.177 nan 8.250 nan 0.000 0.446 144 K N 0.590 120.890 120.400 -0.166 0.000 2.155 144 K HA -0.013 4.307 4.320 0.001 0.000 0.203 144 K C 2.081 178.630 176.600 -0.084 0.000 1.052 144 K CA 0.770 56.998 56.287 -0.099 0.000 0.948 144 K CB -0.068 32.370 32.500 -0.102 0.000 0.728 144 K HN -0.134 nan 8.250 nan 0.000 0.448 145 V N 0.636 120.455 119.914 -0.158 0.000 2.358 145 V HA -0.238 3.882 4.120 0.001 0.000 0.246 145 V C 1.951 178.063 176.094 0.030 0.000 1.047 145 V CA 1.547 63.788 62.300 -0.098 0.000 1.035 145 V CB -0.634 31.091 31.823 -0.163 0.000 0.658 145 V HN 0.181 nan 8.190 nan 0.000 0.452 146 Y N 1.059 121.351 120.300 -0.014 0.000 2.165 146 Y HA -0.173 4.378 4.550 0.001 0.000 0.286 146 Y C 2.619 178.514 175.900 -0.009 0.000 1.155 146 Y CA 0.825 58.919 58.100 -0.010 0.000 1.164 146 Y CB -1.524 36.929 38.460 -0.012 0.000 0.978 146 Y HN 0.212 nan 8.280 nan 0.000 0.513 147 A N -0.830 122.077 122.820 0.146 0.000 1.972 147 A HA -0.162 4.159 4.320 0.001 0.000 0.219 147 A C 2.508 180.122 177.584 0.049 0.000 1.169 147 A CA 1.909 53.990 52.037 0.073 0.000 0.635 147 A CB -0.887 18.135 19.000 0.037 0.000 0.810 147 A HN 0.395 nan 8.150 nan 0.000 0.446 148 S N -0.513 115.214 115.700 0.045 0.000 2.371 148 S HA -0.128 4.343 4.470 0.001 0.000 0.224 148 S C 1.783 176.413 174.600 0.050 0.000 1.029 148 S CA 1.351 59.572 58.200 0.035 0.000 0.978 148 S CB -0.347 62.868 63.200 0.027 0.000 0.833 148 S HN 0.754 nan 8.310 nan 0.000 0.466 149 D N 1.202 121.646 120.400 0.074 0.000 2.097 149 D HA -0.130 4.511 4.640 0.001 0.000 0.195 149 D C 2.013 178.345 176.300 0.054 0.000 0.989 149 D CA 1.159 55.204 54.000 0.075 0.000 0.827 149 D CB -0.049 40.811 40.800 0.101 0.000 0.966 149 D HN 0.156 nan 8.370 nan 0.000 0.456 150 E N 0.488 120.718 120.200 0.050 0.000 2.085 150 E HA -0.226 4.125 4.350 0.001 0.000 0.194 150 E C 2.026 178.634 176.600 0.012 0.000 0.994 150 E CA 0.887 57.303 56.400 0.026 0.000 0.801 150 E CB -0.364 29.351 29.700 0.025 0.000 0.743 150 E HN 0.447 nan 8.360 nan 0.000 0.453 151 K N 0.970 121.377 120.400 0.011 0.000 2.001 151 K HA -0.097 4.223 4.320 0.001 0.000 0.208 151 K C 2.197 178.780 176.600 -0.029 0.000 1.048 151 K CA 1.195 57.475 56.287 -0.012 0.000 0.932 151 K CB -0.032 32.463 32.500 -0.009 0.000 0.715 151 K HN -0.081 nan 8.250 nan 0.000 0.437 152 V N 1.887 121.800 119.914 -0.000 0.000 2.490 152 V HA -0.232 3.889 4.120 0.001 0.000 0.250 152 V C 2.399 178.507 176.094 0.023 0.000 1.061 152 V CA 1.897 64.203 62.300 0.011 0.000 1.064 152 V CB -0.453 31.428 31.823 0.097 0.000 0.670 152 V HN 0.419 nan 8.190 nan 0.000 0.461 153 K N -0.109 120.313 120.400 0.037 0.000 2.152 153 K HA -0.195 4.126 4.320 0.001 0.000 0.206 153 K C 1.850 178.458 176.600 0.013 0.000 1.048 153 K CA 1.390 57.704 56.287 0.046 0.000 0.933 153 K CB 0.002 32.521 32.500 0.032 0.000 0.721 153 K HN 0.401 nan 8.250 nan 0.000 0.447 154 E N -0.068 120.114 120.200 -0.031 0.000 2.502 154 E HA -0.051 4.300 4.350 0.001 0.000 0.194 154 E C 1.590 178.116 176.600 -0.124 0.000 1.062 154 E CA 0.428 56.796 56.400 -0.055 0.000 0.867 154 E CB 0.134 29.803 29.700 -0.051 0.000 0.888 154 E HN 0.483 nan 8.360 nan 0.000 0.510 155 M N -0.753 118.709 119.600 -0.230 0.000 2.160 155 M HA -0.001 4.480 4.480 0.001 0.000 0.264 155 M C 1.007 176.936 176.300 -0.618 0.000 1.073 155 M CA 1.393 56.369 55.300 -0.540 0.000 1.142 155 M CB -0.141 31.870 32.600 -0.981 0.000 1.358 155 M HN 0.024 nan 8.290 nan 0.000 0.422 156 F N 0.823 120.774 119.950 0.003 0.000 2.639 156 F HA 0.218 4.745 4.527 0.001 0.000 0.302 156 F C 0.963 176.764 175.800 0.001 0.000 1.097 156 F CA -0.758 57.243 58.000 0.002 0.000 1.294 156 F CB -0.463 38.538 39.000 0.002 0.000 1.027 156 F HN 0.007 nan 8.300 nan 0.000 0.550 157 K N 0.000 120.461 120.400 0.102 0.000 2.780 157 K HA 0.000 4.321 4.320 0.001 0.000 0.191 157 K CA 0.000 56.329 56.287 0.070 0.000 0.838 157 K CB 0.000 32.523 32.500 0.039 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543