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 3fao_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRTQKPSLNT VNVVGSSMGS GGVFTIDGKI KCVTAAHVLT GNSARVSGVG DATA SEQUENCE FNQMLDFDVK GDFAIADCPN WQGVAPKAQF CEDGWTGRAY WLTSSGVEPG DATA SEQUENCE VIGNGFAFCF TACGDAGSPV ITEAGELVGV HTGXXXXXGG IVTRPSGQFC DATA SEQUENCE NVKPIKLSEL SEFFAGPKVP LGDVKIGSHI IKDTCEVPSD LCALLAA 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.810 175.800 0.017 0.000 0.967 3 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 3 F CB 0.000 39.009 39.000 0.014 0.000 1.145 4 R N 1.089 121.664 120.500 0.126 0.000 2.566 4 R HA 0.546 5.023 4.340 0.227 0.000 0.271 4 R C -0.292 176.055 176.300 0.078 0.000 1.071 4 R CA -0.332 55.835 56.100 0.113 0.000 0.915 4 R CB 1.766 32.120 30.300 0.089 0.000 1.228 4 R HN 0.205 nan 8.270 nan 0.000 0.449 5 T N -0.284 114.325 114.554 0.091 0.000 2.856 5 T HA -0.036 4.450 4.350 0.227 0.000 0.306 5 T C 1.097 175.826 174.700 0.049 0.000 1.062 5 T CA -0.290 61.849 62.100 0.066 0.000 1.083 5 T CB 1.316 70.226 68.868 0.071 0.000 0.984 5 T HN 0.769 nan 8.240 nan 0.000 0.542 6 Q N 0.553 120.374 119.800 0.034 0.000 2.084 6 Q HA -0.089 4.387 4.340 0.227 0.000 0.202 6 Q C -0.078 175.941 176.000 0.032 0.000 0.978 6 Q CA 0.941 56.760 55.803 0.027 0.000 0.844 6 Q CB 0.145 28.894 28.738 0.019 0.000 0.898 6 Q HN 0.397 nan 8.270 nan 0.000 0.426 7 K N 1.715 122.137 120.400 0.035 0.000 2.270 7 K HA 0.439 4.895 4.320 0.227 0.000 0.255 7 K C -2.493 174.135 176.600 0.047 0.000 0.936 7 K CA -2.607 53.702 56.287 0.037 0.000 0.809 7 K CB 1.382 33.900 32.500 0.030 0.000 1.131 7 K HN 0.099 nan 8.250 nan 0.000 0.427 8 P HA -0.005 nan 4.420 nan 0.000 0.270 8 P C -0.099 177.232 177.300 0.052 0.000 1.223 8 P CA -0.232 62.903 63.100 0.059 0.000 0.785 8 P CB 0.425 32.160 31.700 0.059 0.000 0.923 9 S N 0.995 116.725 115.700 0.052 0.000 2.576 9 S HA 0.070 4.676 4.470 0.227 0.000 0.272 9 S C 1.512 176.136 174.600 0.040 0.000 1.352 9 S CA -0.463 57.759 58.200 0.037 0.000 1.021 9 S CB -0.193 63.023 63.200 0.026 0.000 0.887 9 S HN 0.365 nan 8.310 nan 0.000 0.542 10 L N 1.315 122.563 121.223 0.042 0.000 2.275 10 L HA -0.092 4.385 4.340 0.227 0.000 0.215 10 L C 2.187 179.144 176.870 0.144 0.000 1.119 10 L CA 0.987 55.870 54.840 0.073 0.000 0.790 10 L CB -0.753 41.337 42.059 0.052 0.000 0.919 10 L HN 0.843 nan 8.230 nan 0.000 0.443 11 N N -1.338 117.395 118.700 0.056 0.000 2.398 11 N HA -0.044 4.833 4.740 0.227 0.000 0.188 11 N C 0.280 175.685 175.510 -0.174 0.000 1.122 11 N CA 0.092 53.111 53.050 -0.051 0.000 0.866 11 N CB -0.377 37.922 38.487 -0.313 0.000 0.970 11 N HN 0.019 nan 8.380 nan 0.000 0.462 12 T N 1.566 116.095 114.554 -0.042 0.000 2.869 12 T HA 0.380 4.866 4.350 0.227 0.000 0.295 12 T C 0.328 175.050 174.700 0.037 0.000 0.987 12 T CA -0.536 61.548 62.100 -0.026 0.000 1.109 12 T CB 1.511 70.395 68.868 0.027 0.000 0.932 12 T HN 0.182 nan 8.240 nan 0.000 0.518 13 V N 1.370 121.289 119.914 0.009 0.000 2.864 13 V HA 0.608 4.864 4.120 0.227 0.000 0.314 13 V C -0.323 175.812 176.094 0.069 0.000 1.073 13 V CA -1.428 60.916 62.300 0.073 0.000 0.956 13 V CB 1.741 33.591 31.823 0.045 0.000 1.023 13 V HN 0.816 nan 8.190 nan 0.000 0.435 14 N N 0.791 119.549 118.700 0.097 0.000 2.518 14 N HA 0.662 5.539 4.740 0.227 0.000 0.283 14 N C -1.144 174.410 175.510 0.074 0.000 1.119 14 N CA -0.508 52.585 53.050 0.072 0.000 0.983 14 N CB 1.833 40.363 38.487 0.072 0.000 1.139 14 N HN 0.631 nan 8.380 nan 0.000 0.465 15 V N 2.454 122.387 119.914 0.032 0.000 2.482 15 V HA 0.345 4.602 4.120 0.227 0.000 0.295 15 V C -0.650 175.435 176.094 -0.015 0.000 1.026 15 V CA -0.696 61.612 62.300 0.015 0.000 0.856 15 V CB 1.662 33.450 31.823 -0.058 0.000 1.001 15 V HN 0.319 nan 8.190 nan 0.000 0.424 16 V N 4.329 124.248 119.914 0.008 0.000 2.443 16 V HA 0.838 5.094 4.120 0.227 0.000 0.293 16 V C 0.594 176.685 176.094 -0.006 0.000 1.021 16 V CA 0.517 62.815 62.300 -0.004 0.000 0.848 16 V CB 1.261 33.092 31.823 0.013 0.000 0.998 16 V HN 0.948 nan 8.190 nan 0.000 0.424 17 G N 2.797 111.580 108.800 -0.029 0.000 2.665 17 G HA2 0.180 4.276 3.960 0.227 0.000 0.204 17 G HA3 0.180 4.276 3.960 0.227 0.000 0.204 17 G C 1.244 176.136 174.900 -0.013 0.000 1.883 17 G CA 0.736 45.824 45.100 -0.020 0.000 0.734 17 G HN 0.707 nan 8.290 nan 0.000 0.811 18 S N -0.380 115.308 115.700 -0.020 0.000 2.470 18 S HA 0.245 4.851 4.470 0.227 0.000 0.225 18 S C 1.179 175.779 174.600 0.001 0.000 1.006 18 S CA 1.198 59.396 58.200 -0.004 0.000 0.934 18 S CB -0.316 62.884 63.200 0.001 0.000 0.778 18 S HN 1.189 nan 8.310 nan 0.000 0.517 19 S N 0.016 115.710 115.700 -0.010 0.000 2.819 19 S HA 0.717 5.323 4.470 0.227 0.000 0.299 19 S C -0.891 173.697 174.600 -0.021 0.000 1.192 19 S CA -1.039 57.162 58.200 0.001 0.000 0.847 19 S CB 0.946 64.167 63.200 0.036 0.000 1.224 19 S HN 0.297 nan 8.310 nan 0.000 0.537 20 M N 1.037 120.634 119.600 -0.006 0.000 2.238 20 M HA 0.745 5.362 4.480 0.227 0.000 0.350 20 M C -0.194 176.092 176.300 -0.023 0.000 1.138 20 M CA 0.418 55.713 55.300 -0.008 0.000 1.040 20 M CB 0.910 33.518 32.600 0.013 0.000 1.639 20 M HN 1.102 nan 8.290 nan 0.000 0.451 21 G N 1.865 110.642 108.800 -0.038 0.000 2.788 21 G HA2 0.774 4.870 3.960 0.227 0.000 0.293 21 G HA3 0.774 4.870 3.960 0.227 0.000 0.293 21 G C -1.742 173.146 174.900 -0.021 0.000 1.392 21 G CA -0.315 44.753 45.100 -0.053 0.000 0.810 21 G HN 0.958 nan 8.290 nan 0.000 0.508 22 S N -2.116 113.575 115.700 -0.014 0.000 2.811 22 S HA 0.975 5.582 4.470 0.227 0.000 0.311 22 S C -0.019 174.569 174.600 -0.020 0.000 1.152 22 S CA -0.046 58.157 58.200 0.006 0.000 0.864 22 S CB 1.784 65.009 63.200 0.041 0.000 1.226 22 S HN 2.188 nan 8.310 nan 0.000 0.541 23 G N -1.648 107.148 108.800 -0.007 0.000 2.548 23 G HA2 0.692 4.788 3.960 0.227 0.000 0.301 23 G HA3 0.692 4.788 3.960 0.227 0.000 0.301 23 G C -0.822 174.053 174.900 -0.043 0.000 1.349 23 G CA -0.289 44.795 45.100 -0.027 0.000 0.792 23 G HN 1.402 nan 8.290 nan 0.000 0.481 24 G N -1.633 107.123 108.800 -0.074 0.000 2.696 24 G HA2 0.654 4.750 3.960 0.227 0.000 0.295 24 G HA3 0.654 4.750 3.960 0.227 0.000 0.295 24 G C -1.732 172.872 174.900 -0.493 0.000 1.398 24 G CA -0.434 44.512 45.100 -0.255 0.000 0.920 24 G HN 1.079 nan 8.290 nan 0.000 0.492 25 V N 1.032 120.374 119.914 -0.953 0.000 2.448 25 V HA 0.765 5.021 4.120 0.227 0.000 0.295 25 V C -0.943 174.483 176.094 -1.112 0.000 1.025 25 V CA -0.465 61.233 62.300 -1.003 0.000 0.859 25 V CB 0.879 31.743 31.823 -1.598 0.000 0.988 25 V HN 0.588 nan 8.190 nan 0.000 0.431 26 F N 0.737 120.531 119.950 -0.261 0.000 2.626 26 F HA 0.545 5.206 4.527 0.223 0.000 0.311 26 F C 0.339 176.069 175.800 -0.116 0.000 1.088 26 F CA -0.779 57.140 58.000 -0.135 0.000 0.949 26 F CB 2.209 41.171 39.000 -0.063 0.000 1.322 26 F HN 0.237 nan 8.300 nan 0.000 0.461 27 T N 3.533 118.157 114.554 0.116 0.000 2.738 27 T HA 0.613 5.099 4.350 0.227 0.000 0.298 27 T C -0.334 174.390 174.700 0.039 0.000 0.962 27 T CA -0.160 61.970 62.100 0.050 0.000 0.972 27 T CB -0.166 68.723 68.868 0.034 0.000 0.928 27 T HN 0.275 nan 8.240 nan 0.000 0.474 28 I N 2.694 123.266 120.570 0.004 0.000 2.418 28 I HA 0.249 4.555 4.170 0.227 0.000 0.287 28 I C -0.326 175.737 176.117 -0.090 0.000 1.008 28 I CA -0.850 60.412 61.300 -0.063 0.000 1.104 28 I CB 1.560 39.511 38.000 -0.083 0.000 1.264 28 I HN 0.475 nan 8.210 nan 0.000 0.438 29 D N 5.723 126.057 120.400 -0.111 0.000 2.704 29 D HA -0.201 4.575 4.640 0.227 0.000 0.232 29 D C 1.213 177.480 176.300 -0.056 0.000 1.183 29 D CA 1.753 55.698 54.000 -0.091 0.000 0.647 29 D CB -0.759 39.970 40.800 -0.118 0.000 1.013 29 D HN 1.130 nan 8.370 nan 0.000 0.415 30 G N -0.787 107.990 108.800 -0.038 0.000 2.184 30 G HA2 -0.392 3.704 3.960 0.227 0.000 0.264 30 G HA3 -0.392 3.704 3.960 0.227 0.000 0.264 30 G C 0.373 175.264 174.900 -0.014 0.000 0.975 30 G CA 0.936 46.023 45.100 -0.021 0.000 0.642 30 G HN 0.531 nan 8.290 nan 0.000 0.536 31 K N -0.142 120.246 120.400 -0.020 0.000 2.207 31 K HA 0.689 5.145 4.320 0.227 0.000 0.255 31 K C 0.280 176.871 176.600 -0.015 0.000 0.941 31 K CA -0.955 55.323 56.287 -0.015 0.000 0.825 31 K CB 1.863 34.351 32.500 -0.021 0.000 1.119 31 K HN 0.175 nan 8.250 nan 0.000 0.430 32 I N 3.569 124.128 120.570 -0.018 0.000 2.396 32 I HA 0.131 4.437 4.170 0.227 0.000 0.289 32 I C 0.079 176.141 176.117 -0.092 0.000 1.056 32 I CA -0.177 61.091 61.300 -0.053 0.000 1.365 32 I CB 0.300 38.284 38.000 -0.028 0.000 1.407 32 I HN 0.268 nan 8.210 nan 0.000 0.509 33 K N 5.286 125.627 120.400 -0.099 0.000 2.318 33 K HA 0.481 4.937 4.320 0.227 0.000 0.249 33 K C -1.277 175.236 176.600 -0.145 0.000 0.942 33 K CA -0.583 55.657 56.287 -0.078 0.000 0.808 33 K CB 2.743 35.267 32.500 0.040 0.000 1.189 33 K HN 0.591 nan 8.250 nan 0.000 0.428 34 C N 2.455 121.668 119.300 -0.146 0.000 2.351 34 C HA 0.665 5.261 4.460 0.227 0.000 0.326 34 C C -0.255 174.787 174.990 0.087 0.000 1.272 34 C CA -0.464 58.485 59.018 -0.116 0.000 1.650 34 C CB -0.101 27.549 27.740 -0.150 0.000 2.257 34 C HN 0.561 nan 8.230 nan 0.000 0.505 35 V N 4.254 124.216 119.914 0.080 0.000 2.628 35 V HA 0.965 5.221 4.120 0.227 0.000 0.306 35 V C -0.247 175.780 176.094 -0.112 0.000 1.045 35 V CA 0.026 62.303 62.300 -0.038 0.000 0.905 35 V CB 1.369 33.167 31.823 -0.042 0.000 0.997 35 V HN 1.024 nan 8.190 nan 0.000 0.436 36 T N 1.878 116.235 114.554 -0.329 0.000 2.637 36 T HA 0.740 5.226 4.350 0.227 0.000 0.303 36 T C -0.912 173.526 174.700 -0.436 0.000 1.288 36 T CA 0.057 61.953 62.100 -0.340 0.000 1.040 36 T CB 1.476 70.112 68.868 -0.385 0.000 1.644 36 T HN 1.757 nan 8.240 nan 0.000 0.480 37 A N 0.702 123.295 122.820 -0.377 0.000 2.289 37 A HA 0.729 5.186 4.320 0.227 0.000 0.298 37 A C 1.413 178.749 177.584 -0.414 0.000 1.208 37 A CA 0.274 52.104 52.037 -0.346 0.000 0.845 37 A CB 0.392 19.186 19.000 -0.344 0.000 1.125 37 A HN 1.211 nan 8.150 nan 0.000 0.517 38 A N 1.769 124.429 122.820 -0.266 0.000 1.978 38 A HA -0.176 4.280 4.320 0.227 0.000 0.220 38 A C 1.801 179.277 177.584 -0.180 0.000 1.170 38 A CA 1.822 53.731 52.037 -0.213 0.000 0.636 38 A CB -0.967 17.991 19.000 -0.071 0.000 0.810 38 A HN 1.091 nan 8.150 nan 0.000 0.448 39 H N -0.349 118.652 119.070 -0.116 0.000 2.521 39 H HA -0.009 4.683 4.556 0.227 0.000 0.286 39 H C 1.624 176.896 175.328 -0.093 0.000 1.034 39 H CA 1.672 57.667 56.048 -0.089 0.000 1.278 39 H CB -0.797 28.920 29.762 -0.075 0.000 1.386 39 H HN 0.481 nan 8.280 nan 0.000 0.567 40 V N -0.333 119.284 119.914 -0.495 0.000 3.306 40 V HA 0.150 4.407 4.120 0.227 0.000 0.264 40 V C 1.154 177.136 176.094 -0.187 0.000 1.149 40 V CA -0.058 62.059 62.300 -0.306 0.000 1.143 40 V CB -0.717 30.901 31.823 -0.343 0.000 0.767 40 V HN 0.106 nan 8.190 nan 0.000 0.476 41 L N 1.207 122.311 121.223 -0.199 0.000 2.452 41 L HA 0.298 4.774 4.340 0.227 0.000 0.267 41 L C 0.679 177.517 176.870 -0.052 0.000 1.188 41 L CA -0.028 54.729 54.840 -0.138 0.000 0.821 41 L CB 0.346 42.306 42.059 -0.165 0.000 1.102 41 L HN 0.046 nan 8.230 nan 0.000 0.470 42 T N 2.374 116.918 114.554 -0.017 0.000 2.863 42 T HA 0.339 4.825 4.350 0.227 0.000 0.299 42 T C 0.913 175.624 174.700 0.018 0.000 0.973 42 T CA 0.532 62.635 62.100 0.006 0.000 0.994 42 T CB 0.448 69.325 68.868 0.015 0.000 0.961 42 T HN 0.987 nan 8.240 nan 0.000 0.552 43 G N 4.669 113.478 108.800 0.014 0.000 2.815 43 G HA2 -0.383 3.714 3.960 0.227 0.000 0.326 43 G HA3 -0.383 3.714 3.960 0.227 0.000 0.326 43 G C 0.729 175.646 174.900 0.028 0.000 1.191 43 G CA 0.509 45.623 45.100 0.023 0.000 0.965 43 G HN 0.804 nan 8.290 nan 0.000 0.564 44 N N 0.634 119.369 118.700 0.057 0.000 2.291 44 N HA 0.370 5.246 4.740 0.227 0.000 0.244 44 N C 0.088 175.715 175.510 0.195 0.000 1.216 44 N CA 1.081 54.192 53.050 0.102 0.000 0.879 44 N CB 0.765 39.319 38.487 0.112 0.000 1.167 44 N HN 1.043 nan 8.380 nan 0.000 0.515 45 S N -0.174 115.610 115.700 0.141 0.000 2.536 45 S HA 0.888 5.494 4.470 0.227 0.000 0.298 45 S C -1.045 173.644 174.600 0.148 0.000 1.083 45 S CA -0.263 58.046 58.200 0.182 0.000 0.995 45 S CB 1.763 65.027 63.200 0.106 0.000 1.058 45 S HN 0.538 nan 8.310 nan 0.000 0.488 46 A N 2.708 125.660 122.820 0.221 0.000 2.612 46 A HA 0.737 5.193 4.320 0.227 0.000 0.293 46 A C -0.947 176.732 177.584 0.159 0.000 1.075 46 A CA -0.937 51.187 52.037 0.144 0.000 0.680 46 A CB 1.255 20.297 19.000 0.071 0.000 1.279 46 A HN 0.953 nan 8.150 nan 0.000 0.411 47 R N 0.968 121.526 120.500 0.098 0.000 2.234 47 R HA 0.568 5.045 4.340 0.227 0.000 0.324 47 R C -1.467 174.910 176.300 0.128 0.000 1.054 47 R CA -0.057 56.096 56.100 0.088 0.000 0.912 47 R CB 0.603 30.930 30.300 0.044 0.000 1.030 47 R HN 0.470 nan 8.270 nan 0.000 0.455 48 V N 4.629 124.655 119.914 0.187 0.000 2.417 48 V HA 0.435 4.692 4.120 0.227 0.000 0.291 48 V C -0.595 175.698 176.094 0.332 0.000 1.024 48 V CA -0.501 61.969 62.300 0.283 0.000 0.861 48 V CB 1.589 33.652 31.823 0.401 0.000 0.985 48 V HN 0.996 nan 8.190 nan 0.000 0.436 49 S N 2.972 118.851 115.700 0.298 0.000 2.541 49 S HA 0.991 5.598 4.470 0.227 0.000 0.280 49 S C -0.293 174.504 174.600 0.328 0.000 1.112 49 S CA -0.126 58.254 58.200 0.301 0.000 0.925 49 S CB 2.305 65.590 63.200 0.141 0.000 1.067 49 S HN 1.221 nan 8.310 nan 0.000 0.479 50 G N 0.313 109.337 108.800 0.374 0.000 2.706 50 G HA2 0.538 4.635 3.960 0.227 0.000 0.307 50 G HA3 0.538 4.635 3.960 0.227 0.000 0.307 50 G C -1.353 173.646 174.900 0.165 0.000 1.307 50 G CA -0.605 44.676 45.100 0.301 0.000 0.790 50 G HN 0.998 nan 8.290 nan 0.000 0.503 51 V N 1.536 121.500 119.914 0.085 0.000 2.450 51 V HA 0.411 4.667 4.120 0.227 0.000 0.281 51 V C 1.584 177.603 176.094 -0.125 0.000 1.019 51 V CA 1.629 63.921 62.300 -0.015 0.000 1.062 51 V CB 0.136 31.947 31.823 -0.020 0.000 0.979 51 V HN 2.241 nan 8.190 nan 0.000 0.477 52 G N 4.304 113.057 108.800 -0.079 0.000 2.143 52 G HA2 -0.284 3.812 3.960 0.227 0.000 0.248 52 G HA3 -0.284 3.812 3.960 0.227 0.000 0.248 52 G C -0.381 174.495 174.900 -0.041 0.000 0.991 52 G CA 0.439 45.476 45.100 -0.106 0.000 0.689 52 G HN 0.833 nan 8.290 nan 0.000 0.522 53 F N 0.087 119.939 119.950 -0.163 0.000 2.615 53 F HA 0.657 5.321 4.527 0.229 0.000 0.312 53 F C -0.975 174.844 175.800 0.031 0.000 1.119 53 F CA -1.305 56.650 58.000 -0.076 0.000 0.979 53 F CB 2.280 41.243 39.000 -0.061 0.000 1.266 53 F HN 0.127 nan 8.300 nan 0.000 0.444 54 N N 4.450 122.821 118.700 -0.549 0.000 2.905 54 N HA 0.260 5.137 4.740 0.227 0.000 0.255 54 N C -2.145 173.066 175.510 -0.498 0.000 1.199 54 N CA -0.237 52.609 53.050 -0.341 0.000 0.911 54 N CB 1.161 39.566 38.487 -0.138 0.000 1.550 54 N HN 0.817 nan 8.380 nan 0.000 0.599 55 Q N 2.695 122.221 119.800 -0.457 0.000 2.479 55 Q HA 0.359 4.835 4.340 0.227 0.000 0.276 55 Q C -1.157 174.794 176.000 -0.081 0.000 0.989 55 Q CA -0.738 54.859 55.803 -0.343 0.000 0.864 55 Q CB 1.263 29.644 28.738 -0.595 0.000 1.444 55 Q HN 0.437 nan 8.270 nan 0.000 0.388 56 M N 3.199 122.779 119.600 -0.033 0.000 2.228 56 M HA 0.379 4.995 4.480 0.227 0.000 0.351 56 M C -0.644 175.688 176.300 0.054 0.000 1.233 56 M CA 0.371 55.693 55.300 0.035 0.000 1.129 56 M CB -0.230 32.383 32.600 0.021 0.000 1.604 56 M HN 0.506 nan 8.290 nan 0.000 0.457 57 L N 2.161 123.436 121.223 0.087 0.000 2.370 57 L HA 0.521 4.997 4.340 0.227 0.000 0.266 57 L C -0.501 176.347 176.870 -0.038 0.000 1.002 57 L CA -0.981 53.834 54.840 -0.041 0.000 0.818 57 L CB 2.397 44.331 42.059 -0.208 0.000 1.325 57 L HN 0.508 nan 8.230 nan 0.000 0.418 58 D N 1.427 121.750 120.400 -0.127 0.000 2.168 58 D HA 0.522 5.298 4.640 0.227 0.000 0.246 58 D C -0.992 175.199 176.300 -0.182 0.000 1.050 58 D CA 0.069 54.054 54.000 -0.024 0.000 0.857 58 D CB 2.010 42.811 40.800 0.002 0.000 1.169 58 D HN 0.075 nan 8.370 nan 0.000 0.453 59 F N 0.428 120.378 119.950 0.001 0.000 2.508 59 F HA 0.165 4.828 4.527 0.226 0.000 0.325 59 F C 0.643 176.448 175.800 0.008 0.000 1.090 59 F CA -1.088 56.906 58.000 -0.009 0.000 0.945 59 F CB 1.593 40.567 39.000 -0.042 0.000 1.156 59 F HN 0.049 nan 8.300 nan 0.000 0.463 60 D N 2.201 122.713 120.400 0.187 0.000 2.295 60 D HA 0.360 5.136 4.640 0.227 0.000 0.248 60 D C -1.072 175.339 176.300 0.184 0.000 1.154 60 D CA 0.076 54.169 54.000 0.154 0.000 0.857 60 D CB 1.195 42.075 40.800 0.132 0.000 1.117 60 D HN 0.174 nan 8.370 nan 0.000 0.468 61 V N 5.428 125.430 119.914 0.146 0.000 2.459 61 V HA 0.417 4.674 4.120 0.227 0.000 0.295 61 V C -0.087 176.092 176.094 0.141 0.000 1.029 61 V CA -0.698 61.679 62.300 0.128 0.000 0.874 61 V CB 1.736 33.607 31.823 0.080 0.000 0.985 61 V HN 0.436 nan 8.190 nan 0.000 0.438 62 K N 3.855 124.367 120.400 0.186 0.000 2.604 62 K HA 0.570 5.027 4.320 0.227 0.000 0.247 62 K C 0.528 177.219 176.600 0.151 0.000 0.956 62 K CA 0.251 56.631 56.287 0.155 0.000 0.896 62 K CB 1.552 34.141 32.500 0.149 0.000 1.131 62 K HN 0.974 nan 8.250 nan 0.000 0.440 63 G N 3.374 112.239 108.800 0.108 0.000 2.583 63 G HA2 -0.363 3.733 3.960 0.227 0.000 0.292 63 G HA3 -0.363 3.733 3.960 0.227 0.000 0.292 63 G C 0.407 175.372 174.900 0.108 0.000 1.203 63 G CA 0.600 45.764 45.100 0.107 0.000 0.987 63 G HN 0.576 nan 8.290 nan 0.000 0.554 64 D N 0.104 120.575 120.400 0.120 0.000 2.319 64 D HA 0.340 5.117 4.640 0.227 0.000 0.230 64 D C 0.382 176.745 176.300 0.104 0.000 1.094 64 D CA -0.149 53.911 54.000 0.100 0.000 0.856 64 D CB -0.231 40.629 40.800 0.100 0.000 0.915 64 D HN 0.276 nan 8.370 nan 0.000 0.517 65 F N 0.776 120.716 119.950 -0.015 0.000 2.404 65 F HA 0.578 5.241 4.527 0.225 0.000 0.339 65 F C -0.452 175.336 175.800 -0.019 0.000 1.105 65 F CA -0.769 57.208 58.000 -0.039 0.000 1.087 65 F CB 1.083 40.048 39.000 -0.058 0.000 1.143 65 F HN -0.108 nan 8.300 nan 0.000 0.491 66 A N 7.455 129.863 122.820 -0.686 0.000 2.422 66 A HA 0.739 5.196 4.320 0.227 0.000 0.302 66 A C -1.790 175.615 177.584 -0.299 0.000 1.041 66 A CA -0.639 51.201 52.037 -0.327 0.000 0.708 66 A CB 1.226 19.997 19.000 -0.382 0.000 1.257 66 A HN 0.889 nan 8.150 nan 0.000 0.414 67 I N 1.498 122.159 120.570 0.152 0.000 2.569 67 I HA 0.740 5.046 4.170 0.227 0.000 0.290 67 I C -0.404 175.780 176.117 0.112 0.000 1.088 67 I CA -0.494 60.919 61.300 0.188 0.000 1.047 67 I CB 1.842 40.011 38.000 0.283 0.000 1.237 67 I HN 0.899 nan 8.210 nan 0.000 0.421 68 A N 5.763 128.486 122.820 -0.162 0.000 2.401 68 A HA 0.578 5.035 4.320 0.227 0.000 0.310 68 A C -1.217 176.220 177.584 -0.246 0.000 1.075 68 A CA -0.699 51.069 52.037 -0.449 0.000 0.746 68 A CB 1.137 19.369 19.000 -1.281 0.000 1.277 68 A HN 0.679 nan 8.150 nan 0.000 0.425 69 D N 0.804 121.099 120.400 -0.174 0.000 2.382 69 D HA 0.347 5.123 4.640 0.227 0.000 0.245 69 D C 0.089 176.317 176.300 -0.121 0.000 1.120 69 D CA 0.575 54.510 54.000 -0.109 0.000 0.890 69 D CB 0.876 41.638 40.800 -0.063 0.000 1.201 69 D HN 0.696 nan 8.370 nan 0.000 0.433 70 C N 1.276 120.523 119.300 -0.088 0.000 3.517 70 C HA 0.301 4.897 4.460 0.227 0.000 0.202 70 C C -1.403 173.612 174.990 0.042 0.000 1.370 70 C CA -1.350 57.651 59.018 -0.029 0.000 1.308 70 C CB 0.529 28.197 27.740 -0.122 0.000 1.840 70 C HN 0.393 nan 8.230 nan 0.000 0.525 71 P HA -0.120 nan 4.420 nan 0.000 0.221 71 P C 1.046 178.423 177.300 0.128 0.000 1.145 71 P CA 1.422 64.567 63.100 0.075 0.000 0.795 71 P CB 0.133 31.862 31.700 0.049 0.000 0.775 72 N N -1.462 117.359 118.700 0.203 0.000 2.521 72 N HA -0.062 4.814 4.740 0.227 0.000 0.188 72 N C 0.347 176.058 175.510 0.334 0.000 1.146 72 N CA 0.102 53.308 53.050 0.261 0.000 0.893 72 N CB -0.300 38.371 38.487 0.308 0.000 0.975 72 N HN 0.357 nan 8.380 nan 0.000 0.451 73 W N 2.313 123.612 121.300 -0.001 0.000 2.368 73 W HA 0.044 4.839 4.660 0.226 0.000 0.316 73 W C 0.217 176.687 176.519 -0.082 0.000 1.375 73 W CA 0.016 57.221 57.345 -0.233 0.000 1.261 73 W CB 0.703 29.874 29.460 -0.481 0.000 1.298 73 W HN 0.075 nan 8.180 nan 0.000 0.539 74 Q N 3.991 123.533 119.800 -0.431 0.000 2.247 74 Q HA 0.136 4.613 4.340 0.227 0.000 0.211 74 Q C 1.007 176.736 176.000 -0.452 0.000 0.861 74 Q CA 0.131 55.752 55.803 -0.304 0.000 0.949 74 Q CB 1.173 29.797 28.738 -0.190 0.000 1.115 74 Q HN 0.650 nan 8.270 nan 0.000 0.507 75 G N 0.178 108.371 108.800 -1.012 0.000 2.574 75 G HA2 0.348 4.444 3.960 0.227 0.000 0.248 75 G HA3 0.348 4.444 3.960 0.227 0.000 0.248 75 G C -0.326 174.557 174.900 -0.029 0.000 1.422 75 G CA -0.423 44.308 45.100 -0.616 0.000 1.051 75 G HN 0.011 nan 8.290 nan 0.000 0.560 76 V N 0.632 120.638 119.914 0.154 0.000 2.521 76 V HA 0.470 4.726 4.120 0.227 0.000 0.286 76 V C 0.572 176.849 176.094 0.305 0.000 1.034 76 V CA 0.496 62.907 62.300 0.185 0.000 1.045 76 V CB 0.689 32.569 31.823 0.094 0.000 0.974 76 V HN 0.985 nan 8.190 nan 0.000 0.480 77 A N 7.358 130.268 122.820 0.151 0.000 3.156 77 A HA 0.632 5.088 4.320 0.227 0.000 0.311 77 A C -2.605 174.989 177.584 0.017 0.000 1.129 77 A CA -1.244 50.797 52.037 0.007 0.000 0.809 77 A CB 0.583 19.601 19.000 0.031 0.000 1.257 77 A HN 0.620 nan 8.150 nan 0.000 0.491 78 P HA 0.054 nan 4.420 nan 0.000 0.266 78 P C -0.220 177.171 177.300 0.152 0.000 1.195 78 P CA 0.088 63.242 63.100 0.089 0.000 0.768 78 P CB 0.646 32.414 31.700 0.114 0.000 0.838 79 K N 1.855 122.311 120.400 0.093 0.000 2.401 79 K HA 0.438 4.894 4.320 0.227 0.000 0.278 79 K C -0.699 175.942 176.600 0.068 0.000 1.018 79 K CA -0.207 56.121 56.287 0.069 0.000 0.981 79 K CB 0.004 32.520 32.500 0.026 0.000 0.933 79 K HN 0.585 nan 8.250 nan 0.000 0.477 80 A N 3.858 126.695 122.820 0.029 0.000 2.574 80 A HA 0.339 4.795 4.320 0.227 0.000 0.297 80 A C -1.638 175.884 177.584 -0.104 0.000 1.062 80 A CA -0.951 51.047 52.037 -0.064 0.000 0.686 80 A CB 1.535 20.418 19.000 -0.194 0.000 1.285 80 A HN 0.839 nan 8.150 nan 0.000 0.403 81 Q N 0.680 120.404 119.800 -0.127 0.000 2.445 81 Q HA 0.808 5.285 4.340 0.227 0.000 0.281 81 Q C -1.249 174.723 176.000 -0.048 0.000 1.101 81 Q CA -0.844 54.859 55.803 -0.166 0.000 0.833 81 Q CB 1.021 29.664 28.738 -0.159 0.000 1.416 81 Q HN 0.435 nan 8.270 nan 0.000 0.451 82 F N 1.147 120.991 119.950 -0.177 0.000 2.563 82 F HA 0.130 4.792 4.527 0.226 0.000 0.363 82 F C 1.015 176.691 175.800 -0.208 0.000 1.123 82 F CA -1.923 55.953 58.000 -0.206 0.000 1.307 82 F CB 0.094 38.984 39.000 -0.183 0.000 1.115 82 F HN 0.767 nan 8.300 nan 0.000 0.592 83 C N 2.136 121.398 119.300 -0.063 0.000 2.604 83 C HA 0.348 4.945 4.460 0.227 0.000 0.396 83 C C 0.498 175.464 174.990 -0.040 0.000 1.282 83 C CA -1.109 57.808 59.018 -0.169 0.000 2.292 83 C CB -0.006 27.479 27.740 -0.424 0.000 2.633 83 C HN 0.899 nan 8.230 nan 0.000 0.620 84 E N 1.180 121.379 120.200 -0.002 0.000 2.452 84 E HA 0.030 4.517 4.350 0.227 0.000 0.261 84 E C -0.024 176.635 176.600 0.098 0.000 0.987 84 E CA 0.218 56.657 56.400 0.065 0.000 0.926 84 E CB 0.394 30.161 29.700 0.111 0.000 0.934 84 E HN 0.823 nan 8.360 nan 0.000 0.452 85 D N 2.271 122.706 120.400 0.059 0.000 2.525 85 D HA 0.068 4.844 4.640 0.227 0.000 0.235 85 D C 0.891 177.235 176.300 0.073 0.000 1.137 85 D CA 1.965 55.995 54.000 0.048 0.000 0.868 85 D CB 0.298 41.110 40.800 0.020 0.000 1.180 85 D HN 0.633 nan 8.370 nan 0.000 0.465 86 G N 2.810 111.650 108.800 0.068 0.000 2.179 86 G HA2 -0.320 3.777 3.960 0.227 0.000 0.260 86 G HA3 -0.320 3.777 3.960 0.227 0.000 0.260 86 G C 0.142 175.089 174.900 0.078 0.000 0.977 86 G CA 0.084 45.215 45.100 0.052 0.000 0.641 86 G HN 0.630 nan 8.290 nan 0.000 0.533 87 W N 2.598 123.882 121.300 -0.027 0.000 2.223 87 W HA 0.483 5.269 4.660 0.210 0.000 0.334 87 W C 0.875 177.387 176.519 -0.013 0.000 1.334 87 W CA 0.961 58.296 57.345 -0.017 0.000 1.246 87 W CB 0.646 30.094 29.460 -0.021 0.000 1.184 87 W HN 0.595 nan 8.180 nan 0.000 0.563 88 T N 3.535 117.485 114.554 -1.007 0.000 2.906 88 T HA 0.901 5.388 4.350 0.227 0.000 0.295 88 T C -0.156 173.598 174.700 -1.576 0.000 1.061 88 T CA -0.163 61.343 62.100 -0.990 0.000 1.000 88 T CB 1.631 70.274 68.868 -0.374 0.000 1.103 88 T HN 1.326 nan 8.240 nan 0.000 0.486 89 G N 0.991 109.273 108.800 -0.863 0.000 2.352 89 G HA2 0.323 4.419 3.960 0.227 0.000 0.283 89 G HA3 0.323 4.419 3.960 0.227 0.000 0.283 89 G C -1.508 173.453 174.900 0.103 0.000 1.308 89 G CA -1.253 43.690 45.100 -0.262 0.000 0.892 89 G HN 0.818 nan 8.290 nan 0.000 0.504 90 R N -0.082 120.569 120.500 0.252 0.000 2.543 90 R HA 0.579 5.056 4.340 0.227 0.000 0.277 90 R C 0.274 176.693 176.300 0.198 0.000 1.074 90 R CA 0.713 56.870 56.100 0.094 0.000 1.076 90 R CB 1.061 31.378 30.300 0.029 0.000 0.993 90 R HN 1.001 nan 8.270 nan 0.000 0.459 91 A N 2.643 125.415 122.820 -0.080 0.000 2.532 91 A HA 0.703 5.160 4.320 0.227 0.000 0.290 91 A C -1.766 175.556 177.584 -0.437 0.000 1.143 91 A CA -0.650 51.333 52.037 -0.090 0.000 0.728 91 A CB 1.342 20.350 19.000 0.013 0.000 1.317 91 A HN 0.632 nan 8.150 nan 0.000 0.414 92 Y N -0.734 119.675 120.300 0.182 0.000 2.421 92 Y HA 0.434 5.084 4.550 0.167 0.000 0.339 92 Y C -0.743 175.278 175.900 0.202 0.000 0.996 92 Y CA -0.491 57.786 58.100 0.296 0.000 1.046 92 Y CB 1.641 40.208 38.460 0.179 0.000 1.226 92 Y HN 0.690 nan 8.280 nan 0.000 0.445 93 W N 4.992 126.378 121.300 0.144 0.000 2.316 93 W HA 0.384 5.171 4.660 0.212 0.000 0.308 93 W C -1.215 175.373 176.519 0.116 0.000 1.106 93 W CA -0.790 56.609 57.345 0.090 0.000 1.262 93 W CB 1.603 31.065 29.460 0.003 0.000 1.233 93 W HN 0.326 nan 8.180 nan 0.000 0.447 94 L N 4.185 125.558 121.223 0.250 0.000 2.328 94 L HA 0.132 4.609 4.340 0.227 0.000 0.280 94 L C 1.012 177.980 176.870 0.164 0.000 1.111 94 L CA 0.189 55.144 54.840 0.193 0.000 0.909 94 L CB -0.056 42.098 42.059 0.158 0.000 1.277 94 L HN 0.217 nan 8.230 nan 0.000 0.433 95 T N -2.156 112.494 114.554 0.160 0.000 2.944 95 T HA 0.309 4.796 4.350 0.227 0.000 0.284 95 T C 1.360 176.115 174.700 0.092 0.000 1.010 95 T CA -0.078 62.096 62.100 0.124 0.000 1.025 95 T CB 1.383 70.316 68.868 0.108 0.000 1.079 95 T HN 0.465 nan 8.240 nan 0.000 0.516 96 S N 0.708 116.454 115.700 0.076 0.000 2.440 96 S HA -0.130 4.476 4.470 0.227 0.000 0.238 96 S C 1.785 176.421 174.600 0.059 0.000 1.010 96 S CA 1.190 59.428 58.200 0.064 0.000 0.972 96 S CB -1.006 62.227 63.200 0.056 0.000 0.774 96 S HN 1.044 nan 8.310 nan 0.000 0.501 97 S N -0.164 115.572 115.700 0.059 0.000 2.557 97 S HA 0.613 5.220 4.470 0.227 0.000 0.223 97 S C 0.756 175.391 174.600 0.058 0.000 0.969 97 S CA -0.028 58.203 58.200 0.052 0.000 0.927 97 S CB 0.009 63.235 63.200 0.042 0.000 0.806 97 S HN 1.351 nan 8.310 nan 0.000 0.489 98 G N 0.176 109.020 108.800 0.074 0.000 2.347 98 G HA2 0.260 4.356 3.960 0.227 0.000 0.321 98 G HA3 0.260 4.356 3.960 0.227 0.000 0.321 98 G C -1.401 173.571 174.900 0.120 0.000 1.412 98 G CA -0.633 44.518 45.100 0.085 0.000 0.990 98 G HN 0.419 nan 8.290 nan 0.000 0.637 99 V N 0.819 120.816 119.914 0.137 0.000 2.498 99 V HA 0.511 4.768 4.120 0.227 0.000 0.279 99 V C 0.296 176.533 176.094 0.238 0.000 1.048 99 V CA -0.043 62.380 62.300 0.203 0.000 0.967 99 V CB 1.276 33.215 31.823 0.194 0.000 0.988 99 V HN 0.684 nan 8.190 nan 0.000 0.473 100 E N 6.670 127.045 120.200 0.292 0.000 2.210 100 E HA 0.424 4.910 4.350 0.227 0.000 0.266 100 E C -2.670 174.112 176.600 0.303 0.000 0.883 100 E CA -1.909 54.634 56.400 0.238 0.000 0.761 100 E CB 2.481 32.242 29.700 0.101 0.000 1.156 100 E HN 0.466 nan 8.360 nan 0.000 0.412 101 P HA 0.299 nan 4.420 nan 0.000 0.277 101 P C -0.362 177.051 177.300 0.190 0.000 1.240 101 P CA -0.073 63.135 63.100 0.179 0.000 0.798 101 P CB 1.676 33.491 31.700 0.192 0.000 0.979 102 G N -0.166 108.743 108.800 0.181 0.000 2.664 102 G HA2 0.585 4.681 3.960 0.227 0.000 0.303 102 G HA3 0.585 4.681 3.960 0.227 0.000 0.303 102 G C -1.276 173.729 174.900 0.175 0.000 1.243 102 G CA -0.265 44.927 45.100 0.154 0.000 0.826 102 G HN 0.587 nan 8.290 nan 0.000 0.498 103 V N -2.457 117.515 119.914 0.097 0.000 3.049 103 V HA 0.822 5.078 4.120 0.227 0.000 0.309 103 V C -1.323 174.682 176.094 -0.149 0.000 1.148 103 V CA -1.161 60.982 62.300 -0.261 0.000 0.990 103 V CB 2.042 33.210 31.823 -1.091 0.000 1.039 103 V HN 0.723 nan 8.190 nan 0.000 0.430 104 I N 3.036 123.479 120.570 -0.212 0.000 2.382 104 I HA 0.792 5.098 4.170 0.227 0.000 0.286 104 I C 0.781 176.671 176.117 -0.378 0.000 1.002 104 I CA 0.150 61.332 61.300 -0.196 0.000 1.135 104 I CB 0.886 38.949 38.000 0.105 0.000 1.288 104 I HN 1.069 nan 8.210 nan 0.000 0.448 105 G N 5.413 113.742 108.800 -0.784 0.000 2.887 105 G HA2 0.310 4.407 3.960 0.227 0.000 0.277 105 G HA3 0.310 4.407 3.960 0.227 0.000 0.277 105 G C -0.202 174.459 174.900 -0.398 0.000 1.346 105 G CA -0.676 44.077 45.100 -0.579 0.000 1.058 105 G HN 0.536 nan 8.290 nan 0.000 0.535 106 N N 0.580 119.240 118.700 -0.068 0.000 2.406 106 N HA 0.274 5.150 4.740 0.227 0.000 0.265 106 N C 1.120 176.720 175.510 0.150 0.000 1.203 106 N CA 1.174 54.247 53.050 0.039 0.000 0.945 106 N CB 0.955 39.487 38.487 0.074 0.000 1.165 106 N HN 1.115 nan 8.380 nan 0.000 0.485 107 G N 1.835 110.684 108.800 0.082 0.000 2.153 107 G HA2 -0.266 3.830 3.960 0.227 0.000 0.252 107 G HA3 -0.266 3.830 3.960 0.227 0.000 0.252 107 G C -0.158 174.909 174.900 0.278 0.000 0.994 107 G CA 0.813 46.000 45.100 0.145 0.000 0.698 107 G HN 0.681 nan 8.290 nan 0.000 0.521 108 F N -2.466 117.536 119.950 0.087 0.000 2.713 108 F HA 0.846 5.508 4.527 0.226 0.000 0.311 108 F C -0.507 175.375 175.800 0.136 0.000 1.141 108 F CA -1.145 56.922 58.000 0.111 0.000 0.939 108 F CB 0.744 39.801 39.000 0.095 0.000 1.325 108 F HN 0.827 nan 8.300 nan 0.000 0.453 109 A N 1.648 124.611 122.820 0.240 0.000 2.423 109 A HA 0.876 5.333 4.320 0.227 0.000 0.304 109 A C -2.249 175.574 177.584 0.397 0.000 1.104 109 A CA -0.736 51.428 52.037 0.212 0.000 0.757 109 A CB 1.591 20.802 19.000 0.352 0.000 1.313 109 A HN 1.256 nan 8.150 nan 0.000 0.423 110 F N 0.873 120.874 119.950 0.086 0.000 2.561 110 F HA 0.595 5.250 4.527 0.215 0.000 0.313 110 F C -0.806 174.740 175.800 -0.423 0.000 1.126 110 F CA -0.737 57.197 58.000 -0.111 0.000 0.918 110 F CB 1.537 40.485 39.000 -0.088 0.000 1.199 110 F HN 0.765 nan 8.300 nan 0.000 0.444 111 C N 6.351 124.760 119.300 -1.486 0.000 2.456 111 C HA 0.461 5.058 4.460 0.227 0.000 0.325 111 C C 1.120 175.109 174.990 -1.670 0.000 1.217 111 C CA -0.529 57.556 59.018 -1.554 0.000 1.687 111 C CB 0.047 26.783 27.740 -1.673 0.000 2.270 111 C HN 0.975 nan 8.230 nan 0.000 0.499 112 F N 2.368 121.672 119.950 -1.076 0.000 2.365 112 F HA 0.048 4.727 4.527 0.254 0.000 0.300 112 F C 1.823 177.120 175.800 -0.838 0.000 1.090 112 F CA 1.385 58.787 58.000 -0.997 0.000 1.408 112 F CB -0.002 38.336 39.000 -1.104 0.000 1.060 112 F HN 0.773 nan 8.300 nan 0.000 0.534 113 T N -3.197 111.078 114.554 -0.465 0.000 2.742 113 T HA 0.763 5.249 4.350 0.227 0.000 0.282 113 T C -0.100 174.360 174.700 -0.400 0.000 1.025 113 T CA -0.879 61.063 62.100 -0.263 0.000 1.020 113 T CB 1.086 69.935 68.868 -0.032 0.000 1.317 113 T HN 0.024 nan 8.240 nan 0.000 0.538 114 A N -0.464 122.193 122.820 -0.270 0.000 2.555 114 A HA 0.308 4.765 4.320 0.227 0.000 0.233 114 A C 1.187 178.550 177.584 -0.369 0.000 1.060 114 A CA -0.461 51.403 52.037 -0.289 0.000 0.759 114 A CB -0.724 18.185 19.000 -0.152 0.000 0.995 114 A HN 0.998 nan 8.150 nan 0.000 0.506 115 C N 1.981 120.983 119.300 -0.498 0.000 2.559 115 C HA 0.526 5.123 4.460 0.227 0.000 0.300 115 C C 1.530 176.294 174.990 -0.376 0.000 1.288 115 C CA 0.229 58.852 59.018 -0.659 0.000 1.699 115 C CB -2.140 24.971 27.740 -1.049 0.000 1.819 115 C HN 1.682 nan 8.230 nan 0.000 0.600 116 G N 1.322 110.014 108.800 -0.180 0.000 2.725 116 G HA2 -0.129 3.967 3.960 0.227 0.000 0.220 116 G HA3 -0.129 3.967 3.960 0.227 0.000 0.220 116 G C -0.980 173.983 174.900 0.104 0.000 1.357 116 G CA -0.658 44.442 45.100 -0.000 0.000 0.866 116 G HN 0.304 nan 8.290 nan 0.000 0.548 117 D N 0.692 121.172 120.400 0.134 0.000 2.378 117 D HA 0.497 5.274 4.640 0.227 0.000 0.238 117 D C 1.164 177.619 176.300 0.258 0.000 1.180 117 D CA 0.906 55.000 54.000 0.157 0.000 0.895 117 D CB 0.635 41.486 40.800 0.084 0.000 1.192 117 D HN 1.127 nan 8.370 nan 0.000 0.438 118 A N 0.310 123.233 122.820 0.172 0.000 2.546 118 A HA 0.436 4.892 4.320 0.227 0.000 0.243 118 A C 1.373 178.954 177.584 -0.004 0.000 1.063 118 A CA 0.743 52.821 52.037 0.068 0.000 0.757 118 A CB -0.252 18.759 19.000 0.019 0.000 0.991 118 A HN 0.807 nan 8.150 nan 0.000 0.503 119 G N 1.507 110.307 108.800 -0.001 0.000 2.218 119 G HA2 -0.182 3.915 3.960 0.227 0.000 0.216 119 G HA3 -0.182 3.915 3.960 0.227 0.000 0.216 119 G C 0.467 175.381 174.900 0.024 0.000 0.994 119 G CA 0.142 45.206 45.100 -0.060 0.000 0.637 119 G HN 1.288 nan 8.290 nan 0.000 0.505 120 S N 3.318 119.092 115.700 0.124 0.000 2.555 120 S HA 0.382 4.988 4.470 0.227 0.000 0.293 120 S C -1.954 172.699 174.600 0.088 0.000 1.248 120 S CA -0.098 58.187 58.200 0.140 0.000 1.096 120 S CB 0.972 64.306 63.200 0.223 0.000 0.881 120 S HN 0.331 nan 8.310 nan 0.000 0.498 121 P HA 0.119 nan 4.420 nan 0.000 0.266 121 P C -0.931 176.297 177.300 -0.118 0.000 1.195 121 P CA -0.178 62.950 63.100 0.045 0.000 0.768 121 P CB 0.439 32.291 31.700 0.254 0.000 0.838 122 V N 5.057 124.800 119.914 -0.285 0.000 2.378 122 V HA 0.456 4.713 4.120 0.227 0.000 0.288 122 V C 0.385 176.260 176.094 -0.364 0.000 1.016 122 V CA -0.459 61.505 62.300 -0.561 0.000 0.840 122 V CB 0.876 32.164 31.823 -0.892 0.000 0.994 122 V HN 0.423 nan 8.190 nan 0.000 0.431 123 I N 2.220 122.652 120.570 -0.230 0.000 2.740 123 I HA 0.859 5.166 4.170 0.227 0.000 0.303 123 I C 0.347 176.402 176.117 -0.105 0.000 1.044 123 I CA -0.438 60.753 61.300 -0.183 0.000 1.064 123 I CB 2.635 40.584 38.000 -0.085 0.000 1.249 123 I HN 0.623 nan 8.210 nan 0.000 0.433 124 T N -0.054 114.343 114.554 -0.261 0.000 2.847 124 T HA 0.238 4.724 4.350 0.227 0.000 0.279 124 T C 1.018 175.766 174.700 0.080 0.000 0.984 124 T CA 0.056 61.962 62.100 -0.323 0.000 0.988 124 T CB 1.214 69.404 68.868 -1.131 0.000 1.040 124 T HN 0.886 nan 8.240 nan 0.000 0.528 125 E N 0.332 120.718 120.200 0.310 0.000 2.331 125 E HA -0.134 4.353 4.350 0.227 0.000 0.199 125 E C 1.574 178.256 176.600 0.136 0.000 1.008 125 E CA 1.131 57.743 56.400 0.354 0.000 0.843 125 E CB -0.395 29.552 29.700 0.413 0.000 0.761 125 E HN 0.712 nan 8.360 nan 0.000 0.507 126 A N 0.613 123.459 122.820 0.042 0.000 2.423 126 A HA 0.480 4.936 4.320 0.227 0.000 0.246 126 A C 1.616 179.162 177.584 -0.063 0.000 1.278 126 A CA 0.360 52.391 52.037 -0.009 0.000 0.903 126 A CB -0.052 18.944 19.000 -0.007 0.000 0.997 126 A HN 0.467 nan 8.150 nan 0.000 0.510 127 G N -0.428 108.325 108.800 -0.078 0.000 2.159 127 G HA2 -0.227 3.869 3.960 0.227 0.000 0.256 127 G HA3 -0.227 3.869 3.960 0.227 0.000 0.256 127 G C -0.119 174.684 174.900 -0.161 0.000 0.977 127 G CA 0.335 45.387 45.100 -0.079 0.000 0.652 127 G HN 0.618 nan 8.290 nan 0.000 0.531 128 E N -0.594 119.453 120.200 -0.254 0.000 2.313 128 E HA 0.531 5.017 4.350 0.227 0.000 0.272 128 E C -0.041 176.343 176.600 -0.360 0.000 1.038 128 E CA -0.887 55.332 56.400 -0.301 0.000 0.863 128 E CB 1.667 31.154 29.700 -0.356 0.000 1.060 128 E HN 0.212 nan 8.360 nan 0.000 0.402 129 L N 3.401 124.434 121.223 -0.316 0.000 2.281 129 L HA 0.071 4.547 4.340 0.227 0.000 0.285 129 L C 0.281 176.955 176.870 -0.327 0.000 1.074 129 L CA 0.215 54.838 54.840 -0.362 0.000 0.817 129 L CB 1.211 43.050 42.059 -0.367 0.000 1.168 129 L HN 0.465 nan 8.230 nan 0.000 0.434 130 V N 4.492 124.202 119.914 -0.340 0.000 2.426 130 V HA 0.496 4.753 4.120 0.227 0.000 0.242 130 V C 1.171 177.088 176.094 -0.295 0.000 1.036 130 V CA 1.106 63.228 62.300 -0.297 0.000 1.044 130 V CB -0.611 31.050 31.823 -0.270 0.000 0.688 130 V HN 1.022 nan 8.190 nan 0.000 0.462 131 G N -0.590 108.063 108.800 -0.245 0.000 2.360 131 G HA2 0.419 4.516 3.960 0.227 0.000 0.276 131 G HA3 0.419 4.516 3.960 0.227 0.000 0.276 131 G C -1.522 173.373 174.900 -0.008 0.000 1.256 131 G CA 0.130 45.163 45.100 -0.112 0.000 0.890 131 G HN 0.741 nan 8.290 nan 0.000 0.486 132 V N -2.179 117.788 119.914 0.088 0.000 2.823 132 V HA 0.809 5.065 4.120 0.227 0.000 0.312 132 V C -0.107 176.033 176.094 0.077 0.000 1.072 132 V CA -0.901 61.428 62.300 0.048 0.000 0.937 132 V CB 1.369 33.197 31.823 0.009 0.000 1.013 132 V HN 1.298 nan 8.190 nan 0.000 0.430 133 H N 3.106 122.191 119.070 0.025 0.000 2.929 133 H HA 0.595 5.289 4.556 0.230 0.000 0.317 133 H C 0.390 175.779 175.328 0.101 0.000 1.031 133 H CA 1.180 57.302 56.048 0.124 0.000 1.466 133 H CB 0.806 30.716 29.762 0.248 0.000 1.482 133 H HN 1.248 nan 8.280 nan 0.000 0.561 134 T N 1.651 115.940 114.554 -0.441 0.000 2.724 134 T HA 0.673 5.159 4.350 0.227 0.000 0.274 134 T C 0.663 175.074 174.700 -0.481 0.000 0.984 134 T CA -0.375 61.524 62.100 -0.336 0.000 1.024 134 T CB 0.936 69.764 68.868 -0.066 0.000 1.320 134 T HN 1.171 nan 8.240 nan 0.000 0.555 142 G N 0.582 109.431 108.800 0.082 0.000 2.549 142 G HA2 0.380 4.477 3.960 0.227 0.000 0.404 142 G HA3 0.380 4.477 3.960 0.227 0.000 0.404 142 G C -0.308 174.652 174.900 0.101 0.000 1.292 142 G CA 0.013 45.187 45.100 0.123 0.000 0.935 142 G HN 2.042 nan 8.290 nan 0.000 0.512 143 I N -2.800 117.806 120.570 0.059 0.000 2.969 143 I HA 0.836 5.142 4.170 0.227 0.000 0.307 143 I C -0.548 175.667 176.117 0.163 0.000 1.149 143 I CA -1.481 59.872 61.300 0.088 0.000 1.008 143 I CB 2.308 40.263 38.000 -0.076 0.000 1.232 143 I HN 0.609 nan 8.210 nan 0.000 0.435 144 V N 3.104 123.140 119.914 0.204 0.000 2.370 144 V HA 0.386 4.642 4.120 0.227 0.000 0.283 144 V C 0.110 176.288 176.094 0.140 0.000 1.023 144 V CA -0.259 62.135 62.300 0.157 0.000 0.857 144 V CB 1.233 33.123 31.823 0.111 0.000 0.985 144 V HN 0.839 nan 8.190 nan 0.000 0.443 145 T N 6.254 120.878 114.554 0.116 0.000 2.744 145 T HA 0.469 4.955 4.350 0.227 0.000 0.291 145 T C 0.209 174.944 174.700 0.058 0.000 0.957 145 T CA -0.490 61.696 62.100 0.142 0.000 1.002 145 T CB 0.642 69.608 68.868 0.163 0.000 0.919 145 T HN 0.553 nan 8.240 nan 0.000 0.468 146 R N 3.281 123.741 120.500 -0.066 0.000 2.543 146 R HA 0.260 4.737 4.340 0.227 0.000 0.268 146 R C -1.663 174.253 176.300 -0.641 0.000 1.067 146 R CA -2.130 53.783 56.100 -0.312 0.000 1.142 146 R CB 0.138 30.289 30.300 -0.247 0.000 1.110 146 R HN 0.287 nan 8.270 nan 0.000 0.549 147 P HA -0.211 nan 4.420 nan 0.000 0.220 147 P C 0.859 177.755 177.300 -0.675 0.000 1.144 147 P CA 1.445 63.517 63.100 -1.713 0.000 0.800 147 P CB 0.140 30.784 31.700 -1.759 0.000 0.772 148 S N -2.399 113.065 115.700 -0.393 0.000 2.515 148 S HA 0.148 4.754 4.470 0.227 0.000 0.231 148 S C 1.827 176.375 174.600 -0.087 0.000 0.987 148 S CA 0.779 58.877 58.200 -0.171 0.000 0.936 148 S CB -1.161 61.961 63.200 -0.129 0.000 0.766 148 S HN 0.304 nan 8.310 nan 0.000 0.528 149 G N 1.163 109.916 108.800 -0.078 0.000 2.217 149 G HA2 -0.320 3.777 3.960 0.227 0.000 0.246 149 G HA3 -0.320 3.777 3.960 0.227 0.000 0.246 149 G C 0.038 174.985 174.900 0.078 0.000 0.990 149 G CA 0.151 45.279 45.100 0.046 0.000 0.627 149 G HN 0.960 nan 8.290 nan 0.000 0.522 150 Q N 0.090 119.878 119.800 -0.020 0.000 2.443 150 Q HA 0.631 5.107 4.340 0.227 0.000 0.232 150 Q C 0.108 176.099 176.000 -0.015 0.000 1.026 150 Q CA -0.132 55.610 55.803 -0.102 0.000 0.924 150 Q CB 0.523 29.151 28.738 -0.183 0.000 1.256 150 Q HN 1.139 nan 8.270 nan 0.000 0.519 151 F N -1.362 118.580 119.950 -0.013 0.000 2.643 151 F HA 0.719 5.382 4.527 0.226 0.000 0.314 151 F C -1.049 174.763 175.800 0.020 0.000 1.096 151 F CA -1.589 56.411 58.000 0.001 0.000 0.953 151 F CB 0.963 39.971 39.000 0.014 0.000 1.345 151 F HN 0.898 nan 8.300 nan 0.000 0.468 152 C N 0.891 120.367 119.300 0.293 0.000 2.507 152 C HA 0.606 5.203 4.460 0.227 0.000 0.319 152 C C -0.780 174.407 174.990 0.328 0.000 1.208 152 C CA -0.749 58.436 59.018 0.277 0.000 1.619 152 C CB 1.176 29.007 27.740 0.152 0.000 2.230 152 C HN 0.912 nan 8.230 nan 0.000 0.492 153 N N 1.230 120.124 118.700 0.323 0.000 2.525 153 N HA 0.322 5.198 4.740 0.227 0.000 0.271 153 N C -0.389 175.271 175.510 0.252 0.000 1.194 153 N CA -0.149 53.049 53.050 0.247 0.000 0.964 153 N CB 1.673 40.283 38.487 0.205 0.000 1.126 153 N HN 0.664 nan 8.380 nan 0.000 0.452 154 V N 2.908 122.947 119.914 0.209 0.000 2.508 154 V HA 0.122 4.378 4.120 0.227 0.000 0.281 154 V C 0.413 176.600 176.094 0.155 0.000 1.041 154 V CA 0.331 62.745 62.300 0.189 0.000 1.016 154 V CB 0.190 32.072 31.823 0.099 0.000 0.984 154 V HN 0.564 nan 8.190 nan 0.000 0.478 155 K N 5.159 125.683 120.400 0.207 0.000 2.443 155 K HA 0.573 5.030 4.320 0.227 0.000 0.251 155 K C -2.746 173.942 176.600 0.146 0.000 0.972 155 K CA -1.889 54.476 56.287 0.129 0.000 0.833 155 K CB 2.117 34.651 32.500 0.057 0.000 1.317 155 K HN 0.309 nan 8.250 nan 0.000 0.441 156 P HA 0.139 nan 4.420 nan 0.000 0.271 156 P C -0.916 176.315 177.300 -0.116 0.000 1.233 156 P CA -0.187 62.958 63.100 0.075 0.000 0.789 156 P CB 0.543 32.254 31.700 0.019 0.000 0.951 157 I N -0.292 120.141 120.570 -0.229 0.000 2.686 157 I HA 0.279 4.586 4.170 0.227 0.000 0.295 157 I C -0.393 175.552 176.117 -0.285 0.000 1.114 157 I CA -1.206 59.877 61.300 -0.360 0.000 1.038 157 I CB 1.761 39.451 38.000 -0.517 0.000 1.238 157 I HN 0.145 nan 8.210 nan 0.000 0.420 158 K N 5.032 125.309 120.400 -0.205 0.000 2.448 158 K HA 0.006 4.462 4.320 0.227 0.000 0.278 158 K C 0.742 177.263 176.600 -0.132 0.000 1.009 158 K CA -0.179 56.026 56.287 -0.136 0.000 0.995 158 K CB 0.838 33.285 32.500 -0.088 0.000 0.917 158 K HN 0.468 nan 8.250 nan 0.000 0.481 159 L N 3.733 124.890 121.223 -0.110 0.000 2.042 159 L HA -0.262 4.214 4.340 0.227 0.000 0.210 159 L C 2.215 179.071 176.870 -0.024 0.000 1.076 159 L CA 2.180 56.972 54.840 -0.080 0.000 0.749 159 L CB -0.708 41.319 42.059 -0.054 0.000 0.893 159 L HN 0.852 nan 8.230 nan 0.000 0.432 160 S N -1.735 113.957 115.700 -0.015 0.000 2.399 160 S HA -0.253 4.353 4.470 0.227 0.000 0.231 160 S C 1.964 176.587 174.600 0.038 0.000 1.022 160 S CA 1.330 59.537 58.200 0.010 0.000 0.983 160 S CB -0.653 62.546 63.200 -0.003 0.000 0.803 160 S HN 0.673 nan 8.310 nan 0.000 0.480 161 E N 0.361 120.585 120.200 0.040 0.000 2.112 161 E HA -0.040 4.447 4.350 0.227 0.000 0.190 161 E C 2.007 178.763 176.600 0.260 0.000 0.979 161 E CA 0.770 57.237 56.400 0.112 0.000 0.814 161 E CB -0.162 29.608 29.700 0.117 0.000 0.762 161 E HN 0.456 nan 8.360 nan 0.000 0.460 162 L N 0.879 122.212 121.223 0.184 0.000 2.079 162 L HA -0.141 4.335 4.340 0.227 0.000 0.210 162 L C 2.164 179.326 176.870 0.487 0.000 1.081 162 L CA 1.681 56.691 54.840 0.284 0.000 0.752 162 L CB -0.564 41.456 42.059 -0.066 0.000 0.896 162 L HN -0.015 nan 8.230 nan 0.000 0.433 163 S N -0.405 115.460 115.700 0.274 0.000 2.402 163 S HA -0.223 4.383 4.470 0.227 0.000 0.233 163 S C 1.694 176.455 174.600 0.268 0.000 1.030 163 S CA 1.451 59.810 58.200 0.264 0.000 1.003 163 S CB -0.391 62.885 63.200 0.127 0.000 0.813 163 S HN 0.588 nan 8.310 nan 0.000 0.477 164 E N -0.269 120.024 120.200 0.154 0.000 2.333 164 E HA -0.073 4.413 4.350 0.227 0.000 0.198 164 E C 0.722 177.203 176.600 -0.198 0.000 1.007 164 E CA 0.770 57.115 56.400 -0.091 0.000 0.845 164 E CB -0.114 29.424 29.700 -0.270 0.000 0.766 164 E HN 0.577 nan 8.360 nan 0.000 0.507 165 F N -0.981 119.027 119.950 0.097 0.000 2.727 165 F HA 0.210 4.859 4.527 0.205 0.000 0.302 165 F C 0.271 175.864 175.800 -0.344 0.000 1.097 165 F CA 0.019 57.961 58.000 -0.096 0.000 1.330 165 F CB 0.472 39.408 39.000 -0.108 0.000 1.084 165 F HN -0.173 nan 8.300 nan 0.000 0.578 166 F N -0.402 119.679 119.950 0.219 0.000 2.561 166 F HA 0.712 5.319 4.527 0.133 0.000 0.321 166 F C 0.296 176.159 175.800 0.106 0.000 1.065 166 F CA -1.324 56.779 58.000 0.171 0.000 0.934 166 F CB 1.116 40.223 39.000 0.178 0.000 1.215 166 F HN -0.245 nan 8.300 nan 0.000 0.471 167 A N 0.839 123.822 122.820 0.272 0.000 2.309 167 A HA 0.954 5.411 4.320 0.227 0.000 0.317 167 A C -0.090 177.594 177.584 0.167 0.000 1.134 167 A CA -0.351 51.785 52.037 0.167 0.000 0.866 167 A CB 1.055 20.122 19.000 0.111 0.000 1.329 167 A HN 1.643 nan 8.150 nan 0.000 0.477 168 G N -0.634 108.233 108.800 0.112 0.000 2.674 168 G HA2 0.200 4.297 3.960 0.227 0.000 0.686 168 G HA3 0.200 4.297 3.960 0.227 0.000 0.686 168 G C -3.109 171.835 174.900 0.073 0.000 1.195 168 G CA -0.432 44.722 45.100 0.090 0.000 0.776 168 G HN 0.780 nan 8.290 nan 0.000 0.654 169 P HA 0.209 nan 4.420 nan 0.000 0.268 169 P C -0.253 177.074 177.300 0.044 0.000 1.208 169 P CA -0.013 63.113 63.100 0.044 0.000 0.777 169 P CB 0.595 32.316 31.700 0.034 0.000 0.875 170 K N 1.158 121.581 120.400 0.037 0.000 2.412 170 K HA 0.229 4.686 4.320 0.227 0.000 0.281 170 K C 0.250 176.866 176.600 0.028 0.000 1.027 170 K CA -0.062 56.246 56.287 0.034 0.000 0.989 170 K CB 0.194 32.710 32.500 0.027 0.000 0.935 170 K HN 0.382 nan 8.250 nan 0.000 0.475 171 V N 0.389 120.319 119.914 0.026 0.000 2.962 171 V HA 0.571 4.827 4.120 0.227 0.000 0.313 171 V C -2.693 173.411 176.094 0.017 0.000 1.099 171 V CA -2.971 59.342 62.300 0.021 0.000 0.971 171 V CB 1.853 33.688 31.823 0.021 0.000 1.028 171 V HN 0.441 nan 8.190 nan 0.000 0.430 172 P HA 0.140 nan 4.420 nan 0.000 0.265 172 P C 0.557 177.864 177.300 0.012 0.000 1.193 172 P CA -0.011 63.096 63.100 0.011 0.000 0.765 172 P CB 0.697 32.403 31.700 0.009 0.000 0.823 173 L N 3.706 124.935 121.223 0.011 0.000 2.201 173 L HA 0.030 4.506 4.340 0.227 0.000 0.212 173 L C 1.451 178.328 176.870 0.012 0.000 1.105 173 L CA 2.280 57.127 54.840 0.012 0.000 0.775 173 L CB -1.283 40.782 42.059 0.011 0.000 0.913 173 L HN 0.725 nan 8.230 nan 0.000 0.440 174 G N -0.524 108.282 108.800 0.010 0.000 2.596 174 G HA2 -0.402 3.695 3.960 0.227 0.000 0.295 174 G HA3 -0.402 3.695 3.960 0.227 0.000 0.295 174 G C 0.553 175.459 174.900 0.010 0.000 1.240 174 G CA 0.414 45.519 45.100 0.009 0.000 0.985 174 G HN 0.348 nan 8.290 nan 0.000 0.555 175 D N 0.476 120.882 120.400 0.010 0.000 2.339 175 D HA 0.223 5.000 4.640 0.227 0.000 0.217 175 D C 1.219 177.528 176.300 0.015 0.000 1.050 175 D CA 0.278 54.285 54.000 0.010 0.000 0.856 175 D CB 0.258 41.063 40.800 0.008 0.000 0.922 175 D HN 0.325 nan 8.370 nan 0.000 0.518 176 V N 2.628 122.553 119.914 0.019 0.000 2.557 176 V HA -0.103 4.153 4.120 0.227 0.000 0.301 176 V C 0.890 177.006 176.094 0.037 0.000 1.026 176 V CA 0.210 62.528 62.300 0.029 0.000 1.137 176 V CB 0.350 32.194 31.823 0.034 0.000 0.917 176 V HN -0.084 nan 8.190 nan 0.000 0.484 177 K N 6.140 126.567 120.400 0.044 0.000 2.249 177 K HA 0.494 4.951 4.320 0.227 0.000 0.280 177 K C -0.271 176.377 176.600 0.080 0.000 1.033 177 K CA -0.171 56.146 56.287 0.050 0.000 0.946 177 K CB 1.565 34.092 32.500 0.045 0.000 1.005 177 K HN 0.767 nan 8.250 nan 0.000 0.469 178 I N -1.724 118.887 120.570 0.068 0.000 2.509 178 I HA 0.488 4.795 4.170 0.227 0.000 0.293 178 I C 0.484 176.641 176.117 0.068 0.000 1.020 178 I CA -0.925 60.428 61.300 0.090 0.000 1.088 178 I CB 1.967 40.005 38.000 0.064 0.000 1.267 178 I HN 0.491 nan 8.210 nan 0.000 0.430 179 G N 3.118 111.978 108.800 0.100 0.000 2.744 179 G HA2 0.152 4.248 3.960 0.227 0.000 0.257 179 G HA3 0.152 4.248 3.960 0.227 0.000 0.257 179 G C 0.882 175.765 174.900 -0.029 0.000 1.244 179 G CA 0.044 45.181 45.100 0.062 0.000 0.916 179 G HN 0.959 nan 8.290 nan 0.000 0.564 180 S N -1.608 113.990 115.700 -0.170 0.000 2.481 180 S HA -0.086 4.520 4.470 0.227 0.000 0.231 180 S C 1.521 175.921 174.600 -0.333 0.000 0.996 180 S CA 1.273 59.305 58.200 -0.280 0.000 0.942 180 S CB -0.318 62.660 63.200 -0.370 0.000 0.768 180 S HN 0.661 nan 8.310 nan 0.000 0.520 181 H N 0.595 119.678 119.070 0.023 0.000 2.547 181 H HA 0.441 5.133 4.556 0.226 0.000 0.266 181 H C -0.032 175.329 175.328 0.056 0.000 0.988 181 H CA 0.077 56.159 56.048 0.057 0.000 1.147 181 H CB -0.158 29.650 29.762 0.077 0.000 1.365 181 H HN 0.400 nan 8.280 nan 0.000 0.589 182 I N 1.507 122.104 120.570 0.045 0.000 2.339 182 I HA 0.188 4.494 4.170 0.227 0.000 0.290 182 I C -0.407 175.660 176.117 -0.083 0.000 0.994 182 I CA -0.671 60.576 61.300 -0.088 0.000 1.191 182 I CB 1.970 39.902 38.000 -0.113 0.000 1.343 182 I HN 0.024 nan 8.210 nan 0.000 0.458 183 I N 6.733 127.239 120.570 -0.107 0.000 2.363 183 I HA 0.109 4.416 4.170 0.227 0.000 0.292 183 I C 0.679 176.753 176.117 -0.072 0.000 1.075 183 I CA -0.167 61.083 61.300 -0.083 0.000 1.333 183 I CB 0.291 38.237 38.000 -0.089 0.000 1.415 183 I HN 0.476 nan 8.210 nan 0.000 0.502 184 K N 7.082 127.451 120.400 -0.052 0.000 2.220 184 K HA 0.037 4.493 4.320 0.227 0.000 0.283 184 K C 0.035 176.615 176.600 -0.034 0.000 1.098 184 K CA -0.148 56.116 56.287 -0.039 0.000 0.928 184 K CB 0.264 32.748 32.500 -0.027 0.000 1.214 184 K HN 0.623 nan 8.250 nan 0.000 0.442 185 D N 1.824 122.202 120.400 -0.035 0.000 2.440 185 D HA 0.029 4.806 4.640 0.227 0.000 0.216 185 D C -0.042 176.247 176.300 -0.020 0.000 1.150 185 D CA -0.198 53.785 54.000 -0.029 0.000 0.832 185 D CB 0.768 41.548 40.800 -0.035 0.000 0.992 185 D HN 0.291 nan 8.370 nan 0.000 0.502 186 T N -0.887 113.657 114.554 -0.016 0.000 2.840 186 T HA 0.370 4.856 4.350 0.227 0.000 0.317 186 T C -0.652 174.045 174.700 -0.005 0.000 1.401 186 T CA -0.374 61.721 62.100 -0.008 0.000 1.028 186 T CB 1.168 70.034 68.868 -0.004 0.000 1.317 186 T HN 0.184 nan 8.240 nan 0.000 0.495 187 C N 1.795 121.094 119.300 -0.001 0.000 2.976 187 C HA 0.658 5.255 4.460 0.227 0.000 0.274 187 C C -0.312 174.682 174.990 0.006 0.000 1.487 187 C CA -0.665 58.354 59.018 0.002 0.000 1.789 187 C CB -1.117 26.624 27.740 0.001 0.000 2.771 187 C HN 0.668 nan 8.230 nan 0.000 0.551 188 E N 1.731 121.936 120.200 0.008 0.000 2.234 188 E HA 0.676 5.162 4.350 0.227 0.000 0.266 188 E C -0.742 175.869 176.600 0.018 0.000 0.877 188 E CA -0.203 56.205 56.400 0.013 0.000 0.758 188 E CB 2.579 32.287 29.700 0.012 0.000 1.170 188 E HN 0.585 nan 8.360 nan 0.000 0.415 189 V N -1.185 118.743 119.914 0.023 0.000 3.087 189 V HA 0.602 4.858 4.120 0.227 0.000 0.306 189 V C -2.919 173.201 176.094 0.044 0.000 1.187 189 V CA -2.891 59.428 62.300 0.033 0.000 0.999 189 V CB 2.023 33.856 31.823 0.017 0.000 1.049 189 V HN 0.297 nan 8.190 nan 0.000 0.431 190 P HA 0.165 nan 4.420 nan 0.000 0.266 190 P C 1.164 178.508 177.300 0.074 0.000 1.195 190 P CA 0.683 63.839 63.100 0.092 0.000 0.768 190 P CB 0.930 32.727 31.700 0.162 0.000 0.838 191 S N 1.450 117.191 115.700 0.068 0.000 2.387 191 S HA -0.249 4.357 4.470 0.227 0.000 0.230 191 S C 1.355 175.989 174.600 0.056 0.000 1.035 191 S CA 1.757 59.989 58.200 0.053 0.000 1.014 191 S CB -0.993 62.237 63.200 0.051 0.000 0.836 191 S HN 0.368 nan 8.310 nan 0.000 0.466 192 D N 1.078 121.538 120.400 0.101 0.000 2.178 192 D HA 0.037 4.814 4.640 0.227 0.000 0.202 192 D C 1.823 178.135 176.300 0.021 0.000 0.974 192 D CA 0.733 54.808 54.000 0.126 0.000 0.841 192 D CB -0.383 40.579 40.800 0.270 0.000 0.953 192 D HN 0.404 nan 8.370 nan 0.000 0.478 193 L N 0.205 121.378 121.223 -0.084 0.000 2.072 193 L HA -0.046 4.431 4.340 0.227 0.000 0.205 193 L C 2.358 179.128 176.870 -0.168 0.000 1.079 193 L CA 1.323 55.922 54.840 -0.401 0.000 0.752 193 L CB -0.827 40.961 42.059 -0.451 0.000 0.906 193 L HN 0.081 nan 8.230 nan 0.000 0.436 194 C N -0.224 119.041 119.300 -0.059 0.000 2.398 194 C HA -0.222 4.374 4.460 0.227 0.000 0.276 194 C C 3.009 177.992 174.990 -0.011 0.000 1.222 194 C CA 1.156 60.165 59.018 -0.016 0.000 1.746 194 C CB -1.356 26.386 27.740 0.004 0.000 2.039 194 C HN 0.711 nan 8.230 nan 0.000 0.470 195 A N -0.342 122.471 122.820 -0.012 0.000 1.902 195 A HA -0.095 4.361 4.320 0.227 0.000 0.217 195 A C 2.052 179.623 177.584 -0.022 0.000 1.181 195 A CA 1.802 53.834 52.037 -0.007 0.000 0.623 195 A CB -0.833 18.173 19.000 0.009 0.000 0.818 195 A HN 0.612 nan 8.150 nan 0.000 0.443 196 L N -0.098 121.096 121.223 -0.047 0.000 2.012 196 L HA -0.140 4.336 4.340 0.227 0.000 0.210 196 L C 2.295 179.204 176.870 0.066 0.000 1.073 196 L CA 1.833 56.639 54.840 -0.056 0.000 0.748 196 L CB -0.640 41.281 42.059 -0.230 0.000 0.891 196 L HN 0.410 nan 8.230 nan 0.000 0.431 197 L N -0.714 120.566 121.223 0.095 0.000 2.083 197 L HA -0.143 4.333 4.340 0.227 0.000 0.209 197 L C 2.467 179.415 176.870 0.129 0.000 1.083 197 L CA 1.108 56.093 54.840 0.240 0.000 0.752 197 L CB -0.746 41.418 42.059 0.176 0.000 0.899 197 L HN 0.389 nan 8.230 nan 0.000 0.433 198 A N -0.199 122.644 122.820 0.038 0.000 2.167 198 A HA 0.277 4.733 4.320 0.227 0.000 0.214 198 A C 1.471 179.024 177.584 -0.051 0.000 1.151 198 A CA 0.627 52.665 52.037 0.001 0.000 0.735 198 A CB -0.407 18.593 19.000 0.001 0.000 0.802 198 A HN 0.313 nan 8.150 nan 0.000 0.467 199 A N 0.000 122.758 122.820 -0.103 0.000 2.254 199 A HA 0.000 4.456 4.320 0.227 0.000 0.244 199 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 199 A CB 0.000 18.890 19.000 -0.184 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486