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 2azn_1_E DATA FIRST_RESID 6 DATA SEQUENCE EKKPYIISNV GXTLDGKLAT INNDSRISCE EDLIRVHKIR ANVDGIXVGI DATA SEQUENCE GTVLKDDPRL TVHKIKSDRN PVRIVVDSKL RVPLNARVLN KDAKTIIATT DATA SEQUENCE EDTNEEKEKK IKILEDXGVE VVKCGRGKVD LKKLXDILYD KGIKSILLEG DATA SEQUENCE GGTLNWGXFK EGLVDEVSVY IAPKIFGGKE APTYVDGEGF KTVDECVKLE DATA SEQUENCE LKNFYRLGEG IVLEFKVKK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.357 176.600 -0.405 0.000 1.382 6 E CA 0.000 56.291 56.400 -0.181 0.000 0.976 6 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 7 K N 2.474 122.581 120.400 -0.489 0.000 2.199 7 K HA 0.128 4.448 4.320 -0.000 0.000 0.226 7 K C -0.426 175.804 176.600 -0.617 0.000 1.237 7 K CA 0.137 55.873 56.287 -0.918 0.000 1.170 7 K CB 0.057 32.306 32.500 -0.417 0.000 1.418 7 K HN -0.101 nan 8.250 nan 0.000 0.255 8 K N 2.841 122.897 120.400 -0.574 0.000 2.565 8 K HA 0.297 4.617 4.320 -0.000 0.000 0.251 8 K C -2.967 173.665 176.600 0.053 0.000 0.956 8 K CA -1.876 54.322 56.287 -0.149 0.000 0.809 8 K CB 1.887 34.323 32.500 -0.107 0.000 1.267 8 K HN 0.096 nan 8.250 nan 0.000 0.438 9 P HA -0.017 nan 4.420 nan 0.000 0.269 9 P C -1.310 176.088 177.300 0.163 0.000 1.215 9 P CA -0.138 63.100 63.100 0.229 0.000 0.780 9 P CB 0.211 32.005 31.700 0.158 0.000 0.898 10 Y N 2.574 122.916 120.300 0.071 0.000 2.377 10 Y HA 0.332 4.882 4.550 -0.000 0.000 0.330 10 Y C -0.143 175.773 175.900 0.026 0.000 1.108 10 Y CA 0.145 58.270 58.100 0.042 0.000 1.308 10 Y CB 0.141 38.629 38.460 0.045 0.000 1.216 10 Y HN 0.185 nan 8.280 nan 0.000 0.518 11 I N 8.130 128.437 120.570 -0.439 0.000 2.389 11 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 11 I C -0.842 175.066 176.117 -0.349 0.000 0.999 11 I CA -0.545 60.579 61.300 -0.293 0.000 1.129 11 I CB 1.413 39.282 38.000 -0.217 0.000 1.288 11 I HN 0.485 nan 8.210 nan 0.000 0.444 12 I N 4.935 125.421 120.570 -0.140 0.000 2.354 12 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 12 I C 0.196 176.307 176.117 -0.010 0.000 0.989 12 I CA -0.358 60.917 61.300 -0.042 0.000 1.188 12 I CB 1.787 39.831 38.000 0.074 0.000 1.342 12 I HN 0.474 nan 8.210 nan 0.000 0.457 13 S N 7.219 122.936 115.700 0.027 0.000 2.422 13 S HA 0.336 4.805 4.470 -0.000 0.000 0.308 13 S C -0.637 174.046 174.600 0.139 0.000 1.097 13 S CA -0.616 57.633 58.200 0.082 0.000 1.099 13 S CB 0.519 63.794 63.200 0.125 0.000 0.976 13 S HN 0.731 nan 8.310 nan 0.000 0.471 14 N N 3.647 122.406 118.700 0.098 0.000 2.272 14 N HA 0.701 5.441 4.740 -0.000 0.000 0.305 14 N C -1.790 173.735 175.510 0.025 0.000 1.103 14 N CA -0.461 52.626 53.050 0.061 0.000 0.791 14 N CB 2.098 40.617 38.487 0.053 0.000 1.356 14 N HN 0.499 nan 8.380 nan 0.000 0.486 15 V N 0.512 120.397 119.914 -0.048 0.000 3.225 15 V HA 0.736 4.856 4.120 -0.000 0.000 0.293 15 V C -0.395 175.676 176.094 -0.038 0.000 1.405 15 V CA -0.407 61.849 62.300 -0.074 0.000 1.038 15 V CB 1.844 33.516 31.823 -0.251 0.000 1.123 15 V HN 0.848 nan 8.190 nan 0.000 0.447 19 L N 1.221 122.315 121.223 -0.215 0.000 2.131 19 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 19 L C 1.640 178.444 176.870 -0.109 0.000 1.092 19 L CA 2.543 57.295 54.840 -0.147 0.000 0.759 19 L CB -0.745 41.244 42.059 -0.117 0.000 0.903 19 L HN 0.858 nan 8.230 nan 0.000 0.435 20 D N -1.618 118.716 120.400 -0.111 0.000 2.370 20 D HA 0.118 4.758 4.640 -0.000 0.000 0.230 20 D C 1.388 177.660 176.300 -0.047 0.000 1.143 20 D CA 0.522 54.485 54.000 -0.062 0.000 0.834 20 D CB -0.523 40.257 40.800 -0.033 0.000 0.944 20 D HN 0.359 nan 8.370 nan 0.000 0.504 21 G N 0.860 109.623 108.800 -0.062 0.000 2.168 21 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 21 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 21 G C 0.112 175.017 174.900 0.009 0.000 0.997 21 G CA 0.043 45.135 45.100 -0.015 0.000 0.708 21 G HN 0.318 nan 8.290 nan 0.000 0.520 22 K N -0.079 120.296 120.400 -0.040 0.000 2.174 22 K HA 0.545 4.865 4.320 -0.000 0.000 0.275 22 K C 1.412 178.031 176.600 0.032 0.000 1.015 22 K CA -0.806 55.498 56.287 0.030 0.000 0.933 22 K CB 1.242 33.802 32.500 0.100 0.000 1.025 22 K HN 0.158 nan 8.250 nan 0.000 0.463 23 L N 0.445 121.738 121.223 0.117 0.000 2.554 23 L HA 0.237 4.577 4.340 -0.000 0.000 0.225 23 L C 0.562 177.552 176.870 0.199 0.000 1.104 23 L CA 0.025 54.942 54.840 0.128 0.000 0.866 23 L CB 0.176 42.315 42.059 0.133 0.000 1.047 23 L HN 0.700 nan 8.230 nan 0.000 0.468 24 A N -0.639 122.356 122.820 0.292 0.000 2.522 24 A HA 0.487 4.807 4.320 -0.000 0.000 0.291 24 A C -0.183 177.589 177.584 0.313 0.000 1.039 24 A CA -0.217 52.019 52.037 0.330 0.000 0.643 24 A CB 0.462 19.557 19.000 0.159 0.000 1.310 24 A HN 0.033 nan 8.150 nan 0.000 0.436 25 T N -1.082 113.472 114.554 -0.001 0.000 2.770 25 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 25 T C 1.522 176.202 174.700 -0.034 0.000 0.981 25 T CA 0.178 62.182 62.100 -0.161 0.000 0.955 25 T CB -0.038 68.560 68.868 -0.450 0.000 1.060 25 T HN 1.503 nan 8.240 nan 0.000 0.531 26 I N -1.477 119.069 120.570 -0.040 0.000 2.916 26 I HA 0.060 4.230 4.170 -0.000 0.000 0.267 26 I C 1.247 177.349 176.117 -0.025 0.000 1.263 26 I CA 1.026 62.317 61.300 -0.015 0.000 1.471 26 I CB -0.782 37.209 38.000 -0.014 0.000 1.089 26 I HN 0.544 nan 8.210 nan 0.000 0.468 27 N N 1.711 120.381 118.700 -0.051 0.000 2.328 27 N HA 0.049 4.789 4.740 -0.000 0.000 0.247 27 N C -0.025 175.464 175.510 -0.034 0.000 1.165 27 N CA -0.117 52.907 53.050 -0.042 0.000 0.873 27 N CB 0.122 38.576 38.487 -0.056 0.000 1.125 27 N HN 0.279 nan 8.380 nan 0.000 0.513 28 N N 1.656 120.345 118.700 -0.019 0.000 2.714 28 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 28 N C -1.182 174.327 175.510 -0.001 0.000 1.117 28 N CA 0.605 53.658 53.050 0.004 0.000 0.719 28 N CB -0.957 37.537 38.487 0.013 0.000 1.081 28 N HN 0.357 nan 8.380 nan 0.000 0.557 29 D N -0.165 120.208 120.400 -0.045 0.000 2.339 29 D HA 0.305 4.945 4.640 -0.000 0.000 0.241 29 D C 0.268 176.578 176.300 0.017 0.000 1.183 29 D CA 0.189 54.160 54.000 -0.047 0.000 0.859 29 D CB 0.383 41.104 40.800 -0.132 0.000 1.067 29 D HN 0.305 nan 8.370 nan 0.000 0.484 30 S N 3.138 118.889 115.700 0.085 0.000 2.624 30 S HA 0.234 4.704 4.470 -0.000 0.000 0.246 30 S C 0.498 175.201 174.600 0.171 0.000 1.072 30 S CA -0.794 57.507 58.200 0.168 0.000 1.045 30 S CB -0.087 63.196 63.200 0.138 0.000 0.851 30 S HN 0.364 nan 8.310 nan 0.000 0.480 31 R N 1.171 121.766 120.500 0.159 0.000 3.247 31 R HA 0.384 4.724 4.340 -0.000 0.000 0.212 31 R C 0.291 176.709 176.300 0.197 0.000 1.604 31 R CA -0.019 56.166 56.100 0.141 0.000 1.279 31 R CB -0.384 29.977 30.300 0.101 0.000 1.277 31 R HN 0.530 nan 8.270 nan 0.000 0.669 32 I N -0.734 119.948 120.570 0.186 0.000 2.900 32 I HA -0.032 4.138 4.170 -0.000 0.000 0.251 32 I C 0.555 176.780 176.117 0.180 0.000 1.102 32 I CA 0.346 61.754 61.300 0.180 0.000 1.457 32 I CB 0.113 38.197 38.000 0.140 0.000 1.285 32 I HN 0.175 nan 8.210 nan 0.000 0.459 33 S N 1.714 117.485 115.700 0.119 0.000 2.562 33 S HA 0.119 4.589 4.470 -0.000 0.000 0.281 33 S C 0.183 174.744 174.600 -0.064 0.000 1.333 33 S CA -0.809 57.367 58.200 -0.039 0.000 1.052 33 S CB 0.663 63.789 63.200 -0.124 0.000 0.884 33 S HN 0.455 nan 8.310 nan 0.000 0.506 34 C N 2.236 121.439 119.300 -0.163 0.000 2.590 34 C HA 0.520 4.980 4.460 -0.000 0.000 0.354 34 C C 2.057 176.984 174.990 -0.105 0.000 1.622 34 C CA -0.569 58.402 59.018 -0.078 0.000 2.050 34 C CB -0.271 27.447 27.740 -0.037 0.000 1.960 34 C HN 0.902 nan 8.230 nan 0.000 0.550 35 E N 0.482 120.645 120.200 -0.062 0.000 2.072 35 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 35 E C 1.887 178.442 176.600 -0.074 0.000 0.985 35 E CA 1.789 58.154 56.400 -0.058 0.000 0.801 35 E CB -0.374 29.306 29.700 -0.033 0.000 0.750 35 E HN 0.750 nan 8.360 nan 0.000 0.452 36 E N 0.384 120.542 120.200 -0.069 0.000 2.085 36 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 36 E C 1.727 178.272 176.600 -0.091 0.000 0.994 36 E CA 1.559 57.926 56.400 -0.055 0.000 0.801 36 E CB -0.278 29.411 29.700 -0.017 0.000 0.743 36 E HN 0.332 nan 8.360 nan 0.000 0.453 37 D N -0.201 120.069 120.400 -0.217 0.000 2.144 37 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 37 D C 1.713 177.931 176.300 -0.136 0.000 0.978 37 D CA 0.761 54.588 54.000 -0.289 0.000 0.833 37 D CB -0.002 40.335 40.800 -0.771 0.000 0.961 37 D HN 0.104 nan 8.370 nan 0.000 0.470 38 L N -0.188 120.971 121.223 -0.105 0.000 2.083 38 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 38 L C 2.200 179.086 176.870 0.026 0.000 1.083 38 L CA 0.418 55.252 54.840 -0.011 0.000 0.752 38 L CB -0.330 41.704 42.059 -0.041 0.000 0.899 38 L HN 0.136 nan 8.230 nan 0.000 0.433 39 I N -0.261 120.291 120.570 -0.030 0.000 2.179 39 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 39 I C 2.749 178.888 176.117 0.036 0.000 1.088 39 I CA 1.332 62.623 61.300 -0.015 0.000 1.357 39 I CB -0.593 37.390 38.000 -0.027 0.000 1.051 39 I HN 0.161 nan 8.210 nan 0.000 0.409 40 R N 0.458 120.974 120.500 0.027 0.000 2.083 40 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 40 R C 2.221 178.554 176.300 0.054 0.000 1.137 40 R CA 1.863 57.992 56.100 0.048 0.000 0.951 40 R CB -0.318 30.022 30.300 0.066 0.000 0.851 40 R HN 0.218 nan 8.270 nan 0.000 0.434 41 V N 0.529 120.474 119.914 0.051 0.000 2.343 41 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 41 V C 2.227 178.313 176.094 -0.013 0.000 1.051 41 V CA 1.905 64.221 62.300 0.027 0.000 1.036 41 V CB -0.734 31.103 31.823 0.023 0.000 0.654 41 V HN 0.484 nan 8.190 nan 0.000 0.451 42 H N 0.077 119.109 119.070 -0.064 0.000 2.457 42 H HA -0.068 4.488 4.556 -0.000 0.000 0.294 42 H C 2.328 177.628 175.328 -0.046 0.000 1.064 42 H CA 1.211 57.209 56.048 -0.083 0.000 1.330 42 H CB 0.201 29.881 29.762 -0.137 0.000 1.395 42 H HN 0.455 nan 8.280 nan 0.000 0.541 43 K N 0.509 120.951 120.400 0.070 0.000 2.097 43 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 43 K C 2.184 178.796 176.600 0.021 0.000 1.050 43 K CA 0.811 57.121 56.287 0.039 0.000 0.938 43 K CB 0.140 32.660 32.500 0.034 0.000 0.718 43 K HN 0.229 nan 8.250 nan 0.000 0.442 44 I N 0.709 121.290 120.570 0.018 0.000 2.252 44 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 44 I C 2.346 178.459 176.117 -0.007 0.000 1.102 44 I CA 1.113 62.423 61.300 0.017 0.000 1.385 44 I CB -0.243 37.774 38.000 0.027 0.000 1.064 44 I HN 0.112 nan 8.210 nan 0.000 0.414 45 R N 0.912 121.381 120.500 -0.051 0.000 2.096 45 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 45 R C 2.336 178.613 176.300 -0.038 0.000 1.127 45 R CA 1.462 57.515 56.100 -0.078 0.000 0.968 45 R CB -0.408 29.774 30.300 -0.196 0.000 0.861 45 R HN 0.357 nan 8.270 nan 0.000 0.440 46 A N 0.819 123.627 122.820 -0.019 0.000 2.168 46 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 46 A C 1.307 178.894 177.584 0.004 0.000 1.152 46 A CA 0.954 52.992 52.037 0.000 0.000 0.716 46 A CB -0.043 18.965 19.000 0.013 0.000 0.794 46 A HN 0.231 nan 8.150 nan 0.000 0.465 47 N N -0.228 118.476 118.700 0.006 0.000 2.203 47 N HA 0.144 4.884 4.740 -0.000 0.000 0.207 47 N C -0.027 175.493 175.510 0.018 0.000 1.130 47 N CA 0.694 53.751 53.050 0.011 0.000 0.861 47 N CB 1.093 39.589 38.487 0.015 0.000 1.005 47 N HN 0.422 nan 8.380 nan 0.000 0.507 48 V N -2.554 117.370 119.914 0.017 0.000 3.019 48 V HA 0.492 4.612 4.120 -0.000 0.000 0.317 48 V C 0.672 176.775 176.094 0.016 0.000 1.094 48 V CA -0.700 61.617 62.300 0.028 0.000 1.000 48 V CB 1.994 33.839 31.823 0.037 0.000 1.060 48 V HN -0.259 nan 8.190 nan 0.000 0.443 49 D N 1.456 121.868 120.400 0.019 0.000 2.194 49 D HA 0.269 4.909 4.640 -0.000 0.000 0.204 49 D C 0.761 177.064 176.300 0.005 0.000 0.964 49 D CA 1.887 55.892 54.000 0.007 0.000 0.846 49 D CB 0.433 41.234 40.800 0.002 0.000 0.962 49 D HN 0.980 nan 8.370 nan 0.000 0.490 50 G N -0.669 108.137 108.800 0.010 0.000 2.704 50 G HA2 0.630 4.590 3.960 -0.000 0.000 0.293 50 G HA3 0.630 4.590 3.960 -0.000 0.000 0.293 50 G C -0.945 173.956 174.900 0.002 0.000 1.421 50 G CA -0.597 44.506 45.100 0.005 0.000 0.870 50 G HN -0.029 nan 8.290 nan 0.000 0.492 54 G N 2.144 110.959 108.800 0.025 0.000 2.476 54 G HA2 0.497 4.457 3.960 -0.000 0.000 0.286 54 G HA3 0.497 4.457 3.960 -0.000 0.000 0.286 54 G C 0.578 175.494 174.900 0.026 0.000 1.177 54 G CA 0.112 45.227 45.100 0.025 0.000 0.870 54 G HN 1.138 nan 8.290 nan 0.000 0.528 55 I N 1.692 122.275 120.570 0.022 0.000 2.264 55 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 55 I C 2.542 178.674 176.117 0.025 0.000 1.111 55 I CA 2.273 63.585 61.300 0.021 0.000 1.382 55 I CB -0.440 37.571 38.000 0.018 0.000 1.060 55 I HN 0.514 nan 8.210 nan 0.000 0.418 56 G N -0.917 107.900 108.800 0.029 0.000 2.469 56 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 56 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 56 G C 1.609 176.530 174.900 0.035 0.000 1.150 56 G CA 1.439 46.558 45.100 0.031 0.000 0.763 56 G HN 0.419 nan 8.290 nan 0.000 0.561 57 T N 0.414 114.992 114.554 0.040 0.000 2.821 57 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 57 T C 2.557 177.279 174.700 0.037 0.000 1.046 57 T CA 0.991 63.117 62.100 0.044 0.000 1.139 57 T CB -0.128 68.770 68.868 0.050 0.000 0.871 57 T HN 0.066 nan 8.240 nan 0.000 0.454 58 V N 1.574 121.507 119.914 0.032 0.000 2.343 58 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 58 V C 2.448 178.556 176.094 0.024 0.000 1.051 58 V CA 1.454 63.770 62.300 0.027 0.000 1.036 58 V CB -0.583 31.254 31.823 0.023 0.000 0.654 58 V HN 0.450 nan 8.190 nan 0.000 0.451 59 L N -0.655 120.581 121.223 0.023 0.000 2.083 59 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 59 L C 2.502 179.384 176.870 0.021 0.000 1.083 59 L CA 1.688 56.539 54.840 0.020 0.000 0.752 59 L CB -0.488 41.582 42.059 0.018 0.000 0.899 59 L HN 0.300 nan 8.230 nan 0.000 0.433 60 K N -0.819 119.597 120.400 0.026 0.000 2.211 60 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 60 K C 0.899 177.517 176.600 0.029 0.000 1.052 60 K CA 0.792 57.094 56.287 0.026 0.000 0.973 60 K CB 0.230 32.749 32.500 0.031 0.000 0.766 60 K HN 0.200 nan 8.250 nan 0.000 0.466 61 D N -0.127 120.292 120.400 0.033 0.000 2.479 61 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 61 D C -0.492 175.827 176.300 0.032 0.000 1.110 61 D CA 0.215 54.236 54.000 0.036 0.000 0.841 61 D CB 0.261 41.089 40.800 0.047 0.000 1.040 61 D HN -0.010 nan 8.370 nan 0.000 0.505 62 D N 1.301 121.718 120.400 0.028 0.000 2.735 62 D HA -0.123 4.517 4.640 -0.000 0.000 0.235 62 D C -2.347 173.970 176.300 0.027 0.000 1.175 62 D CA 0.193 54.207 54.000 0.023 0.000 0.683 62 D CB -0.170 40.640 40.800 0.016 0.000 1.008 62 D HN 0.172 nan 8.370 nan 0.000 0.416 63 P HA 0.153 nan 4.420 nan 0.000 0.276 63 P C 0.545 177.873 177.300 0.046 0.000 1.252 63 P CA -0.371 62.760 63.100 0.051 0.000 0.802 63 P CB 0.912 32.648 31.700 0.060 0.000 1.035 64 R N 0.225 120.764 120.500 0.064 0.000 2.128 64 R HA 0.242 4.582 4.340 -0.000 0.000 0.211 64 R C 0.596 176.944 176.300 0.081 0.000 1.067 64 R CA -0.033 56.102 56.100 0.059 0.000 1.010 64 R CB -0.405 29.917 30.300 0.037 0.000 0.922 64 R HN 0.422 nan 8.270 nan 0.000 0.457 65 L N 2.513 123.800 121.223 0.106 0.000 3.601 65 L HA -0.225 4.115 4.340 -0.000 0.000 0.469 65 L C -0.305 176.598 176.870 0.054 0.000 1.294 65 L CA 0.609 55.482 54.840 0.057 0.000 0.829 65 L CB -2.080 39.996 42.059 0.028 0.000 1.628 65 L HN 0.411 nan 8.230 nan 0.000 0.868 66 T N -4.350 110.283 114.554 0.132 0.000 2.864 66 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 66 T C -0.085 174.692 174.700 0.129 0.000 1.082 66 T CA -0.860 61.322 62.100 0.137 0.000 1.009 66 T CB 2.495 71.478 68.868 0.191 0.000 1.234 66 T HN -0.094 nan 8.240 nan 0.000 0.526 67 V N 3.307 123.290 119.914 0.114 0.000 2.368 67 V HA 0.352 4.472 4.120 -0.000 0.000 0.266 67 V C 0.869 177.096 176.094 0.222 0.000 1.045 67 V CA -0.280 62.102 62.300 0.137 0.000 0.899 67 V CB -0.320 31.550 31.823 0.079 0.000 1.006 67 V HN 1.141 nan 8.190 nan 0.000 0.470 68 H N 2.834 122.085 119.070 0.301 0.000 3.650 68 H HA 0.288 4.844 4.556 -0.000 0.000 0.260 68 H C 1.005 176.256 175.328 -0.129 0.000 1.194 68 H CA -0.408 55.678 56.048 0.063 0.000 1.135 68 H CB 0.483 30.284 29.762 0.064 0.000 1.612 68 H HN 0.445 nan 8.280 nan 0.000 0.703 69 K N 1.776 121.797 120.400 -0.633 0.000 2.400 69 K HA 0.276 4.596 4.320 -0.000 0.000 0.194 69 K C 0.843 177.304 176.600 -0.233 0.000 1.033 69 K CA 0.391 56.327 56.287 -0.586 0.000 1.021 69 K CB 0.409 32.233 32.500 -1.126 0.000 0.808 69 K HN 0.585 nan 8.250 nan 0.000 0.505 70 I N -4.071 116.430 120.570 -0.116 0.000 3.279 70 I HA 0.398 4.568 4.170 -0.000 0.000 0.315 70 I C -1.350 174.770 176.117 0.005 0.000 1.187 70 I CA -1.380 59.900 61.300 -0.033 0.000 0.953 70 I CB 1.992 39.990 38.000 -0.003 0.000 1.279 70 I HN -0.355 nan 8.210 nan 0.000 0.465 71 K N 2.066 122.470 120.400 0.007 0.000 2.349 71 K HA 0.467 4.787 4.320 -0.000 0.000 0.289 71 K C -0.507 176.106 176.600 0.022 0.000 1.064 71 K CA -0.084 56.212 56.287 0.015 0.000 0.947 71 K CB 0.999 33.504 32.500 0.009 0.000 1.007 71 K HN 0.579 nan 8.250 nan 0.000 0.478 72 S N 1.606 117.324 115.700 0.030 0.000 2.540 72 S HA 0.152 4.622 4.470 -0.000 0.000 0.275 72 S C -0.210 174.406 174.600 0.027 0.000 1.123 72 S CA -0.819 57.398 58.200 0.029 0.000 0.907 72 S CB 1.115 64.338 63.200 0.039 0.000 1.081 72 S HN 0.712 nan 8.310 nan 0.000 0.476 73 D N 2.072 122.484 120.400 0.020 0.000 2.301 73 D HA 0.238 4.878 4.640 -0.000 0.000 0.206 73 D C 0.640 176.951 176.300 0.018 0.000 0.979 73 D CA 0.278 54.289 54.000 0.017 0.000 0.874 73 D CB 0.276 41.083 40.800 0.011 0.000 0.968 73 D HN 0.198 nan 8.370 nan 0.000 0.510 74 R N 0.104 120.615 120.500 0.018 0.000 2.725 74 R HA 0.472 4.812 4.340 -0.000 0.000 0.277 74 R C -1.858 174.454 176.300 0.019 0.000 0.987 74 R CA -0.899 55.210 56.100 0.016 0.000 0.901 74 R CB 1.017 31.323 30.300 0.009 0.000 1.207 74 R HN -0.084 nan 8.270 nan 0.000 0.463 75 N N 3.251 121.963 118.700 0.020 0.000 2.405 75 N HA 0.479 5.219 4.740 -0.000 0.000 0.299 75 N C -2.366 173.150 175.510 0.010 0.000 1.075 75 N CA -1.371 51.691 53.050 0.020 0.000 0.884 75 N CB 1.574 40.080 38.487 0.031 0.000 1.194 75 N HN 0.437 nan 8.380 nan 0.000 0.491 76 P HA 0.128 nan 4.420 nan 0.000 0.274 76 P C -0.240 177.061 177.300 0.003 0.000 1.237 76 P CA -0.346 62.755 63.100 0.001 0.000 0.793 76 P CB 0.850 32.547 31.700 -0.004 0.000 0.977 77 V N 2.555 122.470 119.914 0.001 0.000 2.740 77 V HA 0.054 4.174 4.120 -0.000 0.000 0.303 77 V C 1.257 177.353 176.094 0.003 0.000 1.054 77 V CA 0.164 62.465 62.300 0.002 0.000 1.106 77 V CB -0.488 31.334 31.823 -0.001 0.000 0.957 77 V HN 0.463 nan 8.190 nan 0.000 0.486 78 R N 4.464 124.967 120.500 0.006 0.000 2.265 78 R HA 0.655 4.995 4.340 -0.000 0.000 0.319 78 R C -1.018 175.286 176.300 0.006 0.000 1.006 78 R CA -0.441 55.664 56.100 0.007 0.000 0.880 78 R CB 1.162 31.469 30.300 0.012 0.000 1.077 78 R HN 0.582 nan 8.270 nan 0.000 0.454 79 I N 2.689 123.262 120.570 0.005 0.000 2.436 79 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 79 I C -0.614 175.506 176.117 0.005 0.000 1.010 79 I CA -0.960 60.342 61.300 0.004 0.000 1.098 79 I CB 2.145 40.146 38.000 0.001 0.000 1.266 79 I HN 0.194 nan 8.210 nan 0.000 0.434 80 V N 6.737 126.655 119.914 0.006 0.000 2.444 80 V HA 0.331 4.451 4.120 -0.000 0.000 0.294 80 V C -0.075 176.023 176.094 0.006 0.000 1.022 80 V CA -0.805 61.500 62.300 0.008 0.000 0.850 80 V CB 1.938 33.767 31.823 0.011 0.000 0.992 80 V HN 0.400 nan 8.190 nan 0.000 0.426 81 V N 3.995 123.912 119.914 0.005 0.000 2.389 81 V HA 0.364 4.483 4.120 -0.000 0.000 0.264 81 V C -0.207 175.892 176.094 0.008 0.000 1.049 81 V CA 0.036 62.338 62.300 0.003 0.000 0.932 81 V CB 1.135 32.957 31.823 -0.001 0.000 1.011 81 V HN 0.951 nan 8.190 nan 0.000 0.475 82 D N 3.235 123.640 120.400 0.008 0.000 2.330 82 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 82 D C 0.984 177.289 176.300 0.008 0.000 1.306 82 D CA -0.241 53.765 54.000 0.009 0.000 0.956 82 D CB 1.713 42.518 40.800 0.010 0.000 1.261 82 D HN 0.296 nan 8.370 nan 0.000 0.544 83 S N 2.403 118.109 115.700 0.009 0.000 2.365 83 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 83 S C 1.313 175.918 174.600 0.008 0.000 1.039 83 S CA 1.258 59.463 58.200 0.008 0.000 1.033 83 S CB 0.076 63.282 63.200 0.010 0.000 0.887 83 S HN 0.516 nan 8.310 nan 0.000 0.447 84 K N 0.693 121.098 120.400 0.008 0.000 2.397 84 K HA 0.361 4.681 4.320 -0.000 0.000 0.202 84 K C -0.150 176.455 176.600 0.007 0.000 1.022 84 K CA -0.143 56.148 56.287 0.007 0.000 1.141 84 K CB 0.269 32.774 32.500 0.007 0.000 0.857 84 K HN 0.113 nan 8.250 nan 0.000 0.514 85 L N 1.517 122.744 121.223 0.007 0.000 3.601 85 L HA -0.297 4.043 4.340 -0.000 0.000 0.469 85 L C 0.151 177.025 176.870 0.007 0.000 1.294 85 L CA 0.363 55.207 54.840 0.007 0.000 0.829 85 L CB -0.731 41.332 42.059 0.006 0.000 1.628 85 L HN 0.350 nan 8.230 nan 0.000 0.868 86 R N -0.407 120.098 120.500 0.008 0.000 2.317 86 R HA 0.141 4.481 4.340 -0.000 0.000 0.208 86 R C 0.680 176.985 176.300 0.009 0.000 0.914 86 R CA 0.024 56.129 56.100 0.008 0.000 1.060 86 R CB 0.567 30.873 30.300 0.009 0.000 1.015 86 R HN 0.283 nan 8.270 nan 0.000 0.498 87 V N 3.538 123.458 119.914 0.009 0.000 2.509 87 V HA 0.048 4.168 4.120 -0.000 0.000 0.297 87 V C -2.204 173.895 176.094 0.009 0.000 1.014 87 V CA -1.676 60.630 62.300 0.010 0.000 1.127 87 V CB 0.505 32.334 31.823 0.010 0.000 0.925 87 V HN 0.072 nan 8.190 nan 0.000 0.480 88 P HA 0.080 nan 4.420 nan 0.000 0.264 88 P C 0.919 178.223 177.300 0.007 0.000 1.193 88 P CA 0.147 63.251 63.100 0.007 0.000 0.763 88 P CB 0.499 32.204 31.700 0.008 0.000 0.810 89 L N 2.175 123.401 121.223 0.005 0.000 2.261 89 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 89 L C 1.477 178.350 176.870 0.005 0.000 1.114 89 L CA 1.390 56.233 54.840 0.005 0.000 0.777 89 L CB -0.597 41.465 42.059 0.004 0.000 0.910 89 L HN 0.521 nan 8.230 nan 0.000 0.440 90 N N -0.268 118.435 118.700 0.004 0.000 2.238 90 N HA 0.110 4.850 4.740 -0.000 0.000 0.222 90 N C 0.238 175.751 175.510 0.004 0.000 1.133 90 N CA 0.022 53.074 53.050 0.004 0.000 0.854 90 N CB -0.066 38.423 38.487 0.003 0.000 1.041 90 N HN 0.029 nan 8.380 nan 0.000 0.510 91 A N 0.953 123.777 122.820 0.006 0.000 2.462 91 A HA 0.199 4.519 4.320 -0.000 0.000 0.243 91 A C 1.263 178.851 177.584 0.008 0.000 1.076 91 A CA -0.419 51.623 52.037 0.008 0.000 0.773 91 A CB 0.415 19.421 19.000 0.010 0.000 1.010 91 A HN 0.318 nan 8.150 nan 0.000 0.493 92 R N 1.715 122.219 120.500 0.007 0.000 2.152 92 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 92 R C 1.664 177.970 176.300 0.011 0.000 1.117 92 R CA 1.252 57.356 56.100 0.006 0.000 0.981 92 R CB -0.360 29.941 30.300 0.002 0.000 0.870 92 R HN 0.610 nan 8.270 nan 0.000 0.451 93 V N 1.350 121.273 119.914 0.015 0.000 3.026 93 V HA -0.115 4.005 4.120 -0.000 0.000 0.265 93 V C 1.430 177.533 176.094 0.014 0.000 1.121 93 V CA 1.409 63.720 62.300 0.018 0.000 1.142 93 V CB -0.142 31.693 31.823 0.019 0.000 0.730 93 V HN 0.285 nan 8.190 nan 0.000 0.503 94 L N 0.700 121.930 121.223 0.011 0.000 2.640 94 L HA 0.212 4.552 4.340 -0.000 0.000 0.230 94 L C 1.114 177.989 176.870 0.008 0.000 1.123 94 L CA -0.216 54.629 54.840 0.009 0.000 0.900 94 L CB -0.492 41.571 42.059 0.008 0.000 1.146 94 L HN 0.509 nan 8.230 nan 0.000 0.484 95 N N 0.602 119.307 118.700 0.008 0.000 2.290 95 N HA -0.043 4.697 4.740 -0.000 0.000 0.269 95 N C 0.405 175.920 175.510 0.008 0.000 1.295 95 N CA 0.041 53.095 53.050 0.006 0.000 0.932 95 N CB 0.364 38.853 38.487 0.004 0.000 1.128 95 N HN -0.087 nan 8.380 nan 0.000 0.532 96 K N -1.295 119.110 120.400 0.007 0.000 2.410 96 K HA 0.093 4.413 4.320 -0.000 0.000 0.200 96 K C -0.143 176.464 176.600 0.012 0.000 1.023 96 K CA -0.081 56.211 56.287 0.009 0.000 1.149 96 K CB 0.173 32.677 32.500 0.006 0.000 0.859 96 K HN 0.427 nan 8.250 nan 0.000 0.514 97 D N 1.249 121.659 120.400 0.016 0.000 2.310 97 D HA -0.059 4.581 4.640 -0.000 0.000 0.212 97 D C 0.504 176.819 176.300 0.025 0.000 0.965 97 D CA 0.667 54.680 54.000 0.023 0.000 0.879 97 D CB 0.325 41.144 40.800 0.031 0.000 0.921 97 D HN 0.270 nan 8.370 nan 0.000 0.510 98 A N -0.706 122.127 122.820 0.021 0.000 2.564 98 A HA 0.382 4.702 4.320 -0.000 0.000 0.291 98 A C -0.817 176.775 177.584 0.013 0.000 1.102 98 A CA -0.751 51.297 52.037 0.018 0.000 0.660 98 A CB 1.302 20.316 19.000 0.022 0.000 1.283 98 A HN -0.250 nan 8.150 nan 0.000 0.430 99 K N 0.755 121.161 120.400 0.009 0.000 2.237 99 K HA 0.595 4.914 4.320 -0.000 0.000 0.270 99 K C -0.704 175.900 176.600 0.007 0.000 1.015 99 K CA 0.417 56.708 56.287 0.006 0.000 0.949 99 K CB 0.947 33.449 32.500 0.003 0.000 0.976 99 K HN 0.716 nan 8.250 nan 0.000 0.472 100 T N 2.971 117.528 114.554 0.006 0.000 2.916 100 T HA 0.545 4.894 4.350 -0.000 0.000 0.298 100 T C -0.267 174.436 174.700 0.005 0.000 1.031 100 T CA -0.577 61.527 62.100 0.007 0.000 0.993 100 T CB 1.144 70.017 68.868 0.009 0.000 1.045 100 T HN 0.351 nan 8.240 nan 0.000 0.454 101 I N 3.516 124.089 120.570 0.005 0.000 2.436 101 I HA 0.451 4.620 4.170 -0.000 0.000 0.289 101 I C -0.832 175.288 176.117 0.005 0.000 1.010 101 I CA -1.003 60.300 61.300 0.005 0.000 1.098 101 I CB 1.706 39.708 38.000 0.004 0.000 1.266 101 I HN 0.364 nan 8.210 nan 0.000 0.434 102 I N 5.401 125.974 120.570 0.005 0.000 2.330 102 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 102 I C 0.436 176.556 176.117 0.005 0.000 1.001 102 I CA -0.497 60.807 61.300 0.005 0.000 1.193 102 I CB 1.450 39.454 38.000 0.006 0.000 1.345 102 I HN 0.544 nan 8.210 nan 0.000 0.461 103 A N 5.088 127.911 122.820 0.004 0.000 2.252 103 A HA 0.640 4.960 4.320 -0.000 0.000 0.309 103 A C 0.212 177.798 177.584 0.003 0.000 1.285 103 A CA -0.220 51.818 52.037 0.003 0.000 0.900 103 A CB 0.726 19.726 19.000 0.000 0.000 1.157 103 A HN 0.723 nan 8.150 nan 0.000 0.536 104 T N 0.679 115.235 114.554 0.003 0.000 2.773 104 T HA 0.719 5.069 4.350 -0.000 0.000 0.278 104 T C 0.591 175.293 174.700 0.003 0.000 1.011 104 T CA 0.285 62.388 62.100 0.004 0.000 1.014 104 T CB 1.177 70.048 68.868 0.005 0.000 1.293 104 T HN 1.008 nan 8.240 nan 0.000 0.554 105 T N -0.425 114.131 114.554 0.004 0.000 2.824 105 T HA 0.429 4.778 4.350 -0.000 0.000 0.277 105 T C 0.844 175.546 174.700 0.003 0.000 0.975 105 T CA -0.413 61.688 62.100 0.003 0.000 0.966 105 T CB 0.626 69.496 68.868 0.004 0.000 1.054 105 T HN 0.665 nan 8.240 nan 0.000 0.533 106 E N 0.028 120.230 120.200 0.003 0.000 2.481 106 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 106 E C -0.135 176.467 176.600 0.003 0.000 1.047 106 E CA -0.035 56.367 56.400 0.003 0.000 0.867 106 E CB 0.092 29.793 29.700 0.003 0.000 0.858 106 E HN 0.588 nan 8.360 nan 0.000 0.513 107 D N 1.306 121.709 120.400 0.004 0.000 2.423 107 D HA 0.068 4.708 4.640 -0.000 0.000 0.238 107 D C 0.081 176.383 176.300 0.004 0.000 1.142 107 D CA 0.856 54.858 54.000 0.004 0.000 0.884 107 D CB 1.391 42.194 40.800 0.004 0.000 1.199 107 D HN -0.137 nan 8.370 nan 0.000 0.438 108 T N 1.489 116.045 114.554 0.003 0.000 2.843 108 T HA 0.509 4.859 4.350 -0.000 0.000 0.302 108 T C -0.620 174.082 174.700 0.003 0.000 1.232 108 T CA -0.998 61.104 62.100 0.003 0.000 1.009 108 T CB 1.980 70.850 68.868 0.003 0.000 1.254 108 T HN 0.588 nan 8.240 nan 0.000 0.504 109 N N 0.200 118.902 118.700 0.003 0.000 2.710 109 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 109 N C 0.194 175.706 175.510 0.003 0.000 1.327 109 N CA -0.649 52.403 53.050 0.003 0.000 0.861 109 N CB 1.638 40.127 38.487 0.003 0.000 1.532 109 N HN 0.532 nan 8.380 nan 0.000 0.499 110 E N 0.660 120.862 120.200 0.002 0.000 2.097 110 E HA -0.210 4.139 4.350 -0.000 0.000 0.196 110 E C 0.861 177.463 176.600 0.002 0.000 1.000 110 E CA 1.839 58.240 56.400 0.002 0.000 0.804 110 E CB 0.062 29.764 29.700 0.002 0.000 0.740 110 E HN 0.606 nan 8.360 nan 0.000 0.454 111 E N 0.555 120.756 120.200 0.003 0.000 2.106 111 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 111 E C 2.047 178.649 176.600 0.003 0.000 0.984 111 E CA 0.699 57.101 56.400 0.003 0.000 0.806 111 E CB -0.033 29.668 29.700 0.003 0.000 0.750 111 E HN 0.101 nan 8.360 nan 0.000 0.458 112 K N 1.000 121.402 120.400 0.003 0.000 2.057 112 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 112 K C 1.951 178.553 176.600 0.003 0.000 1.049 112 K CA 1.102 57.391 56.287 0.004 0.000 0.931 112 K CB 0.207 32.709 32.500 0.004 0.000 0.714 112 K HN -0.070 nan 8.250 nan 0.000 0.440 113 E N 1.014 121.216 120.200 0.003 0.000 2.110 113 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 113 E C 1.844 178.445 176.600 0.003 0.000 0.988 113 E CA 1.230 57.632 56.400 0.003 0.000 0.804 113 E CB 0.021 29.723 29.700 0.003 0.000 0.745 113 E HN 0.351 nan 8.360 nan 0.000 0.458 114 K N 0.708 121.110 120.400 0.003 0.000 2.057 114 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 114 K C 2.212 178.814 176.600 0.003 0.000 1.050 114 K CA 1.052 57.340 56.287 0.003 0.000 0.935 114 K CB -0.062 32.440 32.500 0.002 0.000 0.715 114 K HN -0.064 nan 8.250 nan 0.000 0.439 115 K N 1.352 121.754 120.400 0.003 0.000 2.097 115 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 115 K C 1.938 178.540 176.600 0.004 0.000 1.049 115 K CA 1.159 57.448 56.287 0.003 0.000 0.933 115 K CB -0.027 32.475 32.500 0.004 0.000 0.717 115 K HN 0.064 nan 8.250 nan 0.000 0.442 116 I N 1.042 121.615 120.570 0.003 0.000 2.286 116 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 116 I C 2.193 178.312 176.117 0.003 0.000 1.115 116 I CA 1.043 62.345 61.300 0.004 0.000 1.392 116 I CB -0.199 37.803 38.000 0.003 0.000 1.065 116 I HN 0.144 nan 8.210 nan 0.000 0.418 117 K N 0.837 121.239 120.400 0.003 0.000 2.057 117 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 117 K C 2.051 178.652 176.600 0.003 0.000 1.049 117 K CA 1.431 57.719 56.287 0.003 0.000 0.931 117 K CB -0.356 32.146 32.500 0.002 0.000 0.714 117 K HN 0.366 nan 8.250 nan 0.000 0.440 118 I N 1.151 121.723 120.570 0.003 0.000 2.226 118 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 118 I C 2.354 178.473 176.117 0.003 0.000 1.100 118 I CA 0.996 62.297 61.300 0.003 0.000 1.374 118 I CB -0.282 37.719 38.000 0.003 0.000 1.057 118 I HN 0.057 nan 8.210 nan 0.000 0.413 119 L N 0.315 121.540 121.223 0.003 0.000 2.046 119 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 119 L C 2.483 179.356 176.870 0.004 0.000 1.077 119 L CA 1.557 56.400 54.840 0.004 0.000 0.747 119 L CB -0.566 41.496 42.059 0.004 0.000 0.896 119 L HN 0.270 nan 8.230 nan 0.000 0.432 120 E N -0.528 119.674 120.200 0.003 0.000 2.150 120 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 120 E C 0.943 177.545 176.600 0.003 0.000 0.985 120 E CA 0.297 56.698 56.400 0.003 0.000 0.814 120 E CB -0.031 29.671 29.700 0.003 0.000 0.752 120 E HN 0.455 nan 8.360 nan 0.000 0.466 124 V N 1.221 121.137 119.914 0.004 0.000 2.481 124 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 124 V C 0.185 176.281 176.094 0.004 0.000 1.042 124 V CA -0.630 61.673 62.300 0.004 0.000 0.928 124 V CB 1.840 33.666 31.823 0.005 0.000 0.986 124 V HN 0.363 nan 8.190 nan 0.000 0.462 125 E N 3.284 123.486 120.200 0.004 0.000 2.249 125 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 125 E C -1.466 175.136 176.600 0.004 0.000 1.016 125 E CA -0.466 55.936 56.400 0.003 0.000 0.830 125 E CB 1.726 31.427 29.700 0.002 0.000 1.081 125 E HN 0.479 nan 8.360 nan 0.000 0.395 126 V N 5.296 125.213 119.914 0.004 0.000 2.409 126 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 126 V C -0.402 175.694 176.094 0.004 0.000 1.020 126 V CA -0.767 61.535 62.300 0.004 0.000 0.848 126 V CB 1.624 33.450 31.823 0.004 0.000 0.990 126 V HN 0.499 nan 8.190 nan 0.000 0.430 127 V N 6.034 125.950 119.914 0.004 0.000 2.370 127 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 127 V C 0.144 176.241 176.094 0.004 0.000 1.023 127 V CA -0.832 61.470 62.300 0.005 0.000 0.857 127 V CB 1.693 33.519 31.823 0.005 0.000 0.985 127 V HN 0.777 nan 8.190 nan 0.000 0.443 128 K N 3.530 123.933 120.400 0.004 0.000 2.211 128 K HA 0.621 4.941 4.320 -0.000 0.000 0.275 128 K C -0.781 175.821 176.600 0.003 0.000 1.024 128 K CA -0.290 55.999 56.287 0.004 0.000 0.887 128 K CB 1.416 33.918 32.500 0.004 0.000 1.084 128 K HN 0.671 nan 8.250 nan 0.000 0.463 129 C N 2.806 122.107 119.300 0.002 0.000 2.982 129 C HA 0.631 5.091 4.460 -0.000 0.000 0.372 129 C C -0.177 174.812 174.990 -0.001 0.000 1.061 129 C CA 0.476 59.495 59.018 0.001 0.000 1.309 129 C CB -0.535 27.205 27.740 0.001 0.000 1.766 129 C HN 1.099 nan 8.230 nan 0.000 0.504 130 G N 5.352 114.152 108.800 -0.000 0.000 2.479 130 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 130 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 130 G C -1.715 173.186 174.900 0.001 0.000 1.295 130 G CA -1.007 44.092 45.100 -0.001 0.000 0.922 130 G HN 0.814 nan 8.290 nan 0.000 0.582 131 R N -0.025 120.476 120.500 0.002 0.000 2.621 131 R HA 0.676 5.016 4.340 -0.000 0.000 0.292 131 R C 1.200 177.504 176.300 0.005 0.000 0.969 131 R CA 0.332 56.434 56.100 0.004 0.000 0.887 131 R CB 1.081 31.383 30.300 0.004 0.000 1.180 131 R HN 2.420 nan 8.270 nan 0.000 0.450 132 G N 2.815 111.618 108.800 0.006 0.000 3.548 132 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.224 132 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.224 132 G C -0.019 174.887 174.900 0.010 0.000 1.351 132 G CA 1.119 46.224 45.100 0.008 0.000 0.905 132 G HN 0.637 nan 8.290 nan 0.000 0.561 133 K N -0.505 119.900 120.400 0.009 0.000 2.480 133 K HA 0.750 5.070 4.320 -0.000 0.000 0.258 133 K C -0.443 176.160 176.600 0.004 0.000 0.990 133 K CA -0.848 55.445 56.287 0.010 0.000 0.857 133 K CB 2.400 34.910 32.500 0.015 0.000 1.384 133 K HN 0.339 nan 8.250 nan 0.000 0.446 134 V N 2.010 121.925 119.914 0.001 0.000 2.585 134 V HA -0.022 4.098 4.120 -0.000 0.000 0.296 134 V C 0.045 176.132 176.094 -0.012 0.000 1.035 134 V CA -0.010 62.287 62.300 -0.004 0.000 1.084 134 V CB 0.806 32.625 31.823 -0.005 0.000 0.953 134 V HN 0.805 nan 8.190 nan 0.000 0.483 135 D N 4.488 124.881 120.400 -0.012 0.000 2.422 135 D HA 0.164 4.804 4.640 -0.000 0.000 0.227 135 D C 1.069 177.354 176.300 -0.025 0.000 1.190 135 D CA 0.007 53.996 54.000 -0.018 0.000 0.905 135 D CB 0.790 41.582 40.800 -0.013 0.000 1.034 135 D HN 0.473 nan 8.370 nan 0.000 0.507 136 L N 3.137 124.337 121.223 -0.038 0.000 2.043 136 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 136 L C 2.387 179.230 176.870 -0.045 0.000 1.075 136 L CA 1.139 55.950 54.840 -0.048 0.000 0.752 136 L CB -0.252 41.762 42.059 -0.075 0.000 0.891 136 L HN 0.320 nan 8.230 nan 0.000 0.432 137 K N 0.279 120.652 120.400 -0.045 0.000 2.026 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 137 K C 2.186 178.769 176.600 -0.027 0.000 1.048 137 K CA 1.412 57.675 56.287 -0.041 0.000 0.929 137 K CB -0.094 32.382 32.500 -0.040 0.000 0.713 137 K HN 0.250 nan 8.250 nan 0.000 0.439 138 K N 0.646 121.034 120.400 -0.020 0.000 2.097 138 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 138 K C 1.186 177.785 176.600 -0.002 0.000 1.049 138 K CA 0.359 56.641 56.287 -0.010 0.000 0.933 138 K CB -0.270 32.226 32.500 -0.007 0.000 0.717 138 K HN -0.001 nan 8.250 nan 0.000 0.442 142 I N 1.858 122.465 120.570 0.062 0.000 2.208 142 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 142 I C 2.422 178.574 176.117 0.059 0.000 1.097 142 I CA 1.206 62.537 61.300 0.052 0.000 1.363 142 I CB -0.163 37.854 38.000 0.029 0.000 1.051 142 I HN -0.021 nan 8.210 nan 0.000 0.413 143 L N -0.828 120.433 121.223 0.063 0.000 2.093 143 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 143 L C 2.657 179.568 176.870 0.068 0.000 1.085 143 L CA 1.378 56.250 54.840 0.053 0.000 0.755 143 L CB -0.742 41.346 42.059 0.048 0.000 0.904 143 L HN 0.248 nan 8.230 nan 0.000 0.435 144 Y N 1.199 121.500 120.300 0.002 0.000 2.145 144 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 144 Y C 2.299 178.202 175.900 0.005 0.000 1.145 144 Y CA 1.710 59.813 58.100 0.006 0.000 1.148 144 Y CB -0.070 38.394 38.460 0.007 0.000 0.981 144 Y HN 0.201 nan 8.280 nan 0.000 0.507 145 D N 0.113 120.575 120.400 0.102 0.000 2.309 145 D HA -0.139 4.501 4.640 -0.000 0.000 0.212 145 D C 1.497 177.768 176.300 -0.049 0.000 0.968 145 D CA 1.204 55.220 54.000 0.027 0.000 0.882 145 D CB -0.148 40.693 40.800 0.069 0.000 0.918 145 D HN 0.433 nan 8.370 nan 0.000 0.503 146 K N -0.643 119.727 120.400 -0.050 0.000 2.444 146 K HA 0.155 4.475 4.320 -0.000 0.000 0.193 146 K C 1.136 177.682 176.600 -0.089 0.000 1.024 146 K CA 0.427 56.683 56.287 -0.051 0.000 1.077 146 K CB 0.706 33.191 32.500 -0.025 0.000 0.833 146 K HN 0.123 nan 8.250 nan 0.000 0.517 147 G N 1.553 110.252 108.800 -0.169 0.000 2.176 147 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 147 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 147 G C 0.116 174.918 174.900 -0.163 0.000 0.986 147 G CA -0.405 44.580 45.100 -0.192 0.000 0.643 147 G HN 0.225 nan 8.290 nan 0.000 0.522 148 I N 1.861 122.357 120.570 -0.123 0.000 2.294 148 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 148 I C 1.392 177.487 176.117 -0.036 0.000 1.098 148 I CA -0.347 60.920 61.300 -0.054 0.000 1.277 148 I CB 0.803 38.795 38.000 -0.013 0.000 1.434 148 I HN 0.023 nan 8.210 nan 0.000 0.498 149 K N 3.575 123.963 120.400 -0.021 0.000 2.354 149 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 149 K C 0.333 177.018 176.600 0.142 0.000 1.038 149 K CA 0.226 56.555 56.287 0.071 0.000 1.052 149 K CB 0.383 32.906 32.500 0.038 0.000 0.861 149 K HN 0.575 nan 8.250 nan 0.000 0.535 150 S N 0.820 116.582 115.700 0.104 0.000 2.571 150 S HA 0.691 5.160 4.470 -0.000 0.000 0.284 150 S C -0.486 174.168 174.600 0.090 0.000 1.128 150 S CA -0.900 57.387 58.200 0.144 0.000 0.970 150 S CB 1.530 64.808 63.200 0.131 0.000 1.039 150 S HN 0.109 nan 8.310 nan 0.000 0.485 151 I N 2.649 123.268 120.570 0.082 0.000 2.569 151 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 151 I C -1.403 174.727 176.117 0.022 0.000 1.088 151 I CA -0.991 60.330 61.300 0.036 0.000 1.047 151 I CB 2.173 40.181 38.000 0.013 0.000 1.237 151 I HN 0.612 nan 8.210 nan 0.000 0.421 152 L N 7.424 128.656 121.223 0.014 0.000 2.255 152 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 152 L C -0.922 175.946 176.870 -0.004 0.000 1.046 152 L CA -0.305 54.541 54.840 0.010 0.000 0.816 152 L CB 1.084 43.146 42.059 0.005 0.000 1.197 152 L HN 0.511 nan 8.230 nan 0.000 0.427 153 L N 4.940 126.156 121.223 -0.012 0.000 2.260 153 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 153 L C 0.678 177.559 176.870 0.018 0.000 1.057 153 L CA 0.735 55.564 54.840 -0.018 0.000 0.811 153 L CB 0.650 42.670 42.059 -0.065 0.000 1.184 153 L HN 0.769 nan 8.230 nan 0.000 0.429 154 E N 3.977 124.192 120.200 0.025 0.000 2.481 154 E HA 0.301 4.651 4.350 -0.000 0.000 0.198 154 E C 0.891 177.537 176.600 0.077 0.000 1.027 154 E CA 0.360 56.789 56.400 0.048 0.000 0.900 154 E CB 0.361 30.079 29.700 0.030 0.000 0.993 154 E HN 1.033 nan 8.360 nan 0.000 0.482 155 G N 0.826 109.668 108.800 0.069 0.000 2.481 155 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.230 155 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.230 155 G C 0.412 175.353 174.900 0.068 0.000 1.210 155 G CA -0.613 44.540 45.100 0.088 0.000 0.936 155 G HN 0.397 nan 8.290 nan 0.000 0.583 156 G N -1.071 107.778 108.800 0.081 0.000 2.666 156 G HA2 0.575 4.535 3.960 -0.000 0.000 0.207 156 G HA3 0.575 4.535 3.960 -0.000 0.000 0.207 156 G C 1.734 176.711 174.900 0.129 0.000 1.481 156 G CA 1.266 46.435 45.100 0.115 0.000 1.071 156 G HN 1.988 nan 8.290 nan 0.000 0.572 157 G N -0.655 108.228 108.800 0.138 0.000 2.624 157 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.221 157 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.221 157 G C 1.728 176.703 174.900 0.125 0.000 1.169 157 G CA 2.194 47.372 45.100 0.130 0.000 0.771 157 G HN 0.563 nan 8.290 nan 0.000 0.598 158 T N 0.607 115.225 114.554 0.106 0.000 2.812 158 T HA -0.034 4.316 4.350 -0.000 0.000 0.264 158 T C 2.220 177.008 174.700 0.147 0.000 1.042 158 T CA 1.079 63.255 62.100 0.127 0.000 1.140 158 T CB -0.176 68.742 68.868 0.083 0.000 0.870 158 T HN 0.137 nan 8.240 nan 0.000 0.445 159 L N 1.954 123.232 121.223 0.091 0.000 2.093 159 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 159 L C 1.875 178.756 176.870 0.019 0.000 1.085 159 L CA 1.538 56.405 54.840 0.045 0.000 0.755 159 L CB -0.867 41.206 42.059 0.024 0.000 0.904 159 L HN 0.060 nan 8.230 nan 0.000 0.435 160 N N -0.573 118.164 118.700 0.062 0.000 2.120 160 N HA -0.276 4.464 4.740 -0.000 0.000 0.188 160 N C 1.607 177.183 175.510 0.110 0.000 1.024 160 N CA 1.711 54.784 53.050 0.038 0.000 0.852 160 N CB -0.692 37.874 38.487 0.133 0.000 1.003 160 N HN 0.670 nan 8.380 nan 0.000 0.424 161 W N 2.653 123.961 121.300 0.014 0.000 2.335 161 W HA -0.076 4.584 4.660 -0.000 0.000 0.311 161 W C 0.982 177.485 176.519 -0.028 0.000 1.213 161 W CA 1.200 58.533 57.345 -0.019 0.000 1.274 161 W CB -0.741 28.664 29.460 -0.092 0.000 1.148 161 W HN -0.091 nan 8.180 nan 0.000 0.498 165 K N 1.109 121.242 120.400 -0.445 0.000 2.063 165 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 165 K C 1.003 177.488 176.600 -0.191 0.000 1.048 165 K CA 1.900 57.856 56.287 -0.552 0.000 0.928 165 K CB 0.033 31.834 32.500 -1.165 0.000 0.713 165 K HN 0.101 nan 8.250 nan 0.000 0.442 166 E N -0.367 119.713 120.200 -0.199 0.000 2.476 166 E HA 0.035 4.384 4.350 -0.000 0.000 0.191 166 E C 0.575 177.131 176.600 -0.073 0.000 1.064 166 E CA 0.635 56.965 56.400 -0.116 0.000 0.866 166 E CB 0.344 29.968 29.700 -0.127 0.000 0.952 166 E HN 0.564 nan 8.360 nan 0.000 0.492 167 G N 1.840 110.615 108.800 -0.042 0.000 2.305 167 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 167 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 167 G C 0.692 175.556 174.900 -0.059 0.000 1.036 167 G CA 0.519 45.612 45.100 -0.013 0.000 0.887 167 G HN 0.370 nan 8.290 nan 0.000 0.505 168 L N -1.019 120.134 121.223 -0.117 0.000 2.607 168 L HA 0.209 4.549 4.340 -0.000 0.000 0.228 168 L C 0.965 177.720 176.870 -0.192 0.000 1.123 168 L CA -0.094 54.661 54.840 -0.141 0.000 0.890 168 L CB 0.378 42.348 42.059 -0.148 0.000 1.103 168 L HN 0.169 nan 8.230 nan 0.000 0.468 169 V N 0.404 120.180 119.914 -0.230 0.000 2.465 169 V HA 0.098 4.218 4.120 -0.000 0.000 0.279 169 V C 0.542 176.543 176.094 -0.155 0.000 1.045 169 V CA -0.257 61.880 62.300 -0.272 0.000 0.938 169 V CB 1.656 33.178 31.823 -0.502 0.000 0.986 169 V HN 0.158 nan 8.190 nan 0.000 0.467 170 D N 2.828 123.070 120.400 -0.262 0.000 2.269 170 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 170 D C 0.668 176.908 176.300 -0.101 0.000 0.962 170 D CA 0.728 54.568 54.000 -0.267 0.000 0.884 170 D CB 0.871 41.221 40.800 -0.751 0.000 1.023 170 D HN 0.855 nan 8.370 nan 0.000 0.484 171 E N -0.226 119.915 120.200 -0.098 0.000 2.429 171 E HA 0.556 4.906 4.350 -0.000 0.000 0.276 171 E C -1.432 175.261 176.600 0.154 0.000 0.953 171 E CA -0.881 55.578 56.400 0.098 0.000 0.787 171 E CB 2.521 32.326 29.700 0.176 0.000 1.307 171 E HN -0.273 nan 8.360 nan 0.000 0.458 172 V N 1.221 121.290 119.914 0.257 0.000 2.709 172 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 172 V C -0.930 175.348 176.094 0.307 0.000 1.062 172 V CA -0.545 61.937 62.300 0.302 0.000 0.901 172 V CB 1.959 34.011 31.823 0.383 0.000 1.003 172 V HN 0.829 nan 8.190 nan 0.000 0.425 173 S N 3.194 119.025 115.700 0.218 0.000 2.594 173 S HA 0.868 5.338 4.470 -0.000 0.000 0.296 173 S C -1.212 173.446 174.600 0.097 0.000 1.124 173 S CA -0.673 57.629 58.200 0.169 0.000 1.011 173 S CB 1.799 65.079 63.200 0.134 0.000 1.016 173 S HN 0.466 nan 8.310 nan 0.000 0.485 174 V N 3.929 123.893 119.914 0.083 0.000 2.588 174 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 174 V C -1.425 174.671 176.094 0.005 0.000 1.042 174 V CA -0.784 61.504 62.300 -0.021 0.000 0.877 174 V CB 1.725 33.503 31.823 -0.075 0.000 0.996 174 V HN 0.945 nan 8.190 nan 0.000 0.425 175 Y N 5.915 126.161 120.300 -0.090 0.000 2.335 175 Y HA 0.677 5.226 4.550 -0.000 0.000 0.339 175 Y C -0.357 175.492 175.900 -0.085 0.000 0.987 175 Y CA -0.863 57.190 58.100 -0.078 0.000 1.140 175 Y CB 1.121 39.551 38.460 -0.049 0.000 1.173 175 Y HN 0.547 nan 8.280 nan 0.000 0.486 176 I N 6.912 126.995 120.570 -0.811 0.000 2.330 176 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 176 I C 0.049 175.674 176.117 -0.821 0.000 1.001 176 I CA -0.827 60.104 61.300 -0.615 0.000 1.193 176 I CB 1.078 38.869 38.000 -0.348 0.000 1.345 176 I HN 0.800 nan 8.210 nan 0.000 0.461 177 A N 9.112 131.613 122.820 -0.532 0.000 2.340 177 A HA 0.482 4.802 4.320 -0.000 0.000 0.268 177 A C -2.050 175.418 177.584 -0.193 0.000 1.100 177 A CA -1.313 50.559 52.037 -0.274 0.000 0.803 177 A CB -0.105 18.870 19.000 -0.042 0.000 1.043 177 A HN 0.551 nan 8.150 nan 0.000 0.488 178 P HA 0.147 nan 4.420 nan 0.000 0.225 178 P C -0.921 176.351 177.300 -0.046 0.000 1.768 178 P CA 0.264 63.322 63.100 -0.070 0.000 0.943 178 P CB -0.799 30.885 31.700 -0.028 0.000 1.936 179 K N 0.374 120.722 120.400 -0.087 0.000 2.555 179 K HA 0.654 4.974 4.320 -0.000 0.000 0.279 179 K C -1.372 175.158 176.600 -0.117 0.000 0.986 179 K CA -1.211 55.043 56.287 -0.054 0.000 0.880 179 K CB 1.608 34.117 32.500 0.015 0.000 1.474 179 K HN -0.096 nan 8.250 nan 0.000 0.433 180 I N 1.968 122.535 120.570 -0.004 0.000 2.466 180 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 180 I C 0.134 176.404 176.117 0.256 0.000 1.026 180 I CA -0.689 60.621 61.300 0.018 0.000 1.078 180 I CB 1.498 39.514 38.000 0.027 0.000 1.249 180 I HN 0.683 nan 8.210 nan 0.000 0.429 181 F N 3.049 123.003 119.950 0.006 0.000 2.383 181 F HA 0.294 4.821 4.527 -0.000 0.000 0.287 181 F C 1.665 177.468 175.800 0.006 0.000 1.069 181 F CA 0.462 58.468 58.000 0.009 0.000 1.402 181 F CB 0.290 39.298 39.000 0.014 0.000 1.116 181 F HN 0.678 nan 8.300 nan 0.000 0.549 182 G N 0.340 109.266 108.800 0.210 0.000 2.782 182 G HA2 0.176 4.136 3.960 -0.000 0.000 0.228 182 G HA3 0.176 4.136 3.960 -0.000 0.000 0.228 182 G C -0.072 174.888 174.900 0.100 0.000 1.372 182 G CA -0.470 44.696 45.100 0.111 0.000 0.862 182 G HN 1.196 nan 8.290 nan 0.000 0.547 183 G N -1.032 107.802 108.800 0.057 0.000 3.383 183 G HA2 0.322 4.282 3.960 -0.000 0.000 0.685 183 G HA3 0.322 4.282 3.960 -0.000 0.000 0.685 183 G C 0.615 175.535 174.900 0.033 0.000 1.104 183 G CA 0.676 45.801 45.100 0.042 0.000 0.957 183 G HN 2.034 nan 8.290 nan 0.000 0.461 184 K N 0.664 121.074 120.400 0.016 0.000 2.362 184 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 184 K C 1.397 177.999 176.600 0.003 0.000 1.046 184 K CA 1.579 57.870 56.287 0.006 0.000 0.952 184 K CB 0.346 32.844 32.500 -0.004 0.000 0.753 184 K HN 0.365 nan 8.250 nan 0.000 0.466 185 E N 0.810 121.016 120.200 0.009 0.000 2.472 185 E HA 0.230 4.580 4.350 -0.000 0.000 0.196 185 E C -0.220 176.392 176.600 0.021 0.000 1.033 185 E CA -0.013 56.391 56.400 0.007 0.000 0.886 185 E CB 0.581 30.283 29.700 0.003 0.000 0.944 185 E HN 0.445 nan 8.360 nan 0.000 0.492 186 A N 1.946 124.789 122.820 0.038 0.000 2.462 186 A HA 0.339 4.659 4.320 -0.000 0.000 0.243 186 A C -2.269 175.354 177.584 0.066 0.000 1.076 186 A CA -1.101 50.975 52.037 0.066 0.000 0.773 186 A CB -0.203 18.863 19.000 0.109 0.000 1.010 186 A HN -0.036 nan 8.150 nan 0.000 0.493 187 P HA 0.264 nan 4.420 nan 0.000 0.271 187 P C 0.115 177.470 177.300 0.092 0.000 1.216 187 P CA 0.120 63.266 63.100 0.075 0.000 0.771 187 P CB 0.872 32.624 31.700 0.086 0.000 0.864 188 T N -0.852 113.751 114.554 0.082 0.000 2.927 188 T HA 0.256 4.606 4.350 -0.000 0.000 0.286 188 T C 0.866 175.667 174.700 0.169 0.000 1.040 188 T CA -0.600 61.561 62.100 0.102 0.000 1.010 188 T CB 0.527 69.431 68.868 0.060 0.000 1.177 188 T HN 0.430 nan 8.240 nan 0.000 0.546 189 Y N 0.994 121.316 120.300 0.037 0.000 2.139 189 Y HA 0.027 4.577 4.550 -0.000 0.000 0.282 189 Y C 0.153 176.116 175.900 0.106 0.000 1.179 189 Y CA 0.825 58.964 58.100 0.065 0.000 1.161 189 Y CB 0.115 38.600 38.460 0.042 0.000 0.970 189 Y HN 0.382 nan 8.280 nan 0.000 0.511 190 V N 1.933 121.837 119.914 -0.017 0.000 2.524 190 V HA 0.221 4.341 4.120 -0.000 0.000 0.297 190 V C -0.921 175.158 176.094 -0.025 0.000 1.035 190 V CA -0.956 61.310 62.300 -0.057 0.000 0.867 190 V CB 1.601 33.314 31.823 -0.184 0.000 1.004 190 V HN 0.186 nan 8.190 nan 0.000 0.426 191 D N 2.152 122.553 120.400 0.002 0.000 3.318 191 D HA 0.626 5.266 4.640 -0.000 0.000 0.210 191 D C 0.984 177.112 176.300 -0.285 0.000 1.157 191 D CA 0.947 54.884 54.000 -0.105 0.000 1.234 191 D CB 0.443 41.214 40.800 -0.049 0.000 1.003 191 D HN 0.879 nan 8.370 nan 0.000 0.316 192 G N 0.636 109.270 108.800 -0.277 0.000 2.601 192 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 192 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 192 G C 0.805 175.175 174.900 -0.882 0.000 1.294 192 G CA 0.886 45.650 45.100 -0.559 0.000 0.912 192 G HN 0.413 nan 8.290 nan 0.000 0.574 193 E N 0.335 119.773 120.200 -1.270 0.000 2.028 193 E HA 0.340 4.690 4.350 -0.000 0.000 0.191 193 E C 1.558 177.531 176.600 -1.045 0.000 0.988 193 E CA 2.664 58.535 56.400 -0.881 0.000 0.799 193 E CB -0.758 28.664 29.700 -0.464 0.000 0.755 193 E HN 2.474 nan 8.360 nan 0.000 0.447 194 G N -1.294 106.307 108.800 -1.998 0.000 2.692 194 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 194 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 194 G C -0.551 173.991 174.900 -0.597 0.000 1.243 194 G CA -0.390 43.956 45.100 -1.257 0.000 0.782 194 G HN 0.162 nan 8.290 nan 0.000 0.625 195 F N 1.121 121.071 119.950 0.000 0.000 2.429 195 F HA 0.395 4.922 4.527 -0.000 0.000 0.348 195 F C 1.909 177.715 175.800 0.010 0.000 1.109 195 F CA -0.172 57.897 58.000 0.116 0.000 1.232 195 F CB 1.356 40.435 39.000 0.132 0.000 1.157 195 F HN 0.524 nan 8.300 nan 0.000 0.564 196 K N 0.140 120.672 120.400 0.219 0.000 2.167 196 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 196 K C 0.609 177.257 176.600 0.080 0.000 1.052 196 K CA 1.120 57.467 56.287 0.100 0.000 0.956 196 K CB 0.015 32.561 32.500 0.077 0.000 0.735 196 K HN 0.753 nan 8.250 nan 0.000 0.451 197 T N -3.748 110.862 114.554 0.093 0.000 2.901 197 T HA 0.250 4.599 4.350 -0.000 0.000 0.293 197 T C 1.043 175.752 174.700 0.016 0.000 1.084 197 T CA -0.987 61.137 62.100 0.040 0.000 1.008 197 T CB 1.792 70.671 68.868 0.019 0.000 1.170 197 T HN -0.237 nan 8.240 nan 0.000 0.509 198 V N 1.217 121.125 119.914 -0.009 0.000 2.490 198 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 198 V C 2.330 178.378 176.094 -0.076 0.000 1.061 198 V CA 1.921 64.198 62.300 -0.038 0.000 1.064 198 V CB -0.758 31.046 31.823 -0.031 0.000 0.670 198 V HN 0.894 nan 8.190 nan 0.000 0.461 199 D N 0.848 121.212 120.400 -0.060 0.000 2.149 199 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 199 D C 1.912 178.138 176.300 -0.122 0.000 0.990 199 D CA 1.757 55.714 54.000 -0.072 0.000 0.839 199 D CB -0.062 40.712 40.800 -0.043 0.000 0.948 199 D HN 0.760 nan 8.370 nan 0.000 0.460 200 E N 0.714 120.827 120.200 -0.145 0.000 2.474 200 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 200 E C 1.103 177.290 176.600 -0.688 0.000 1.039 200 E CA -0.242 56.005 56.400 -0.254 0.000 0.881 200 E CB -0.201 29.444 29.700 -0.091 0.000 0.970 200 E HN 0.233 nan 8.360 nan 0.000 0.486 201 C N 0.116 119.057 119.300 -0.598 0.000 2.563 201 C HA 0.466 4.926 4.460 -0.000 0.000 0.358 201 C C 0.888 175.477 174.990 -0.669 0.000 1.336 201 C CA -1.017 57.481 59.018 -0.867 0.000 2.454 201 C CB 0.644 28.236 27.740 -0.246 0.000 2.448 201 C HN 0.109 nan 8.230 nan 0.000 0.670 202 V N 3.167 122.783 119.914 -0.497 0.000 2.555 202 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 202 V C 0.298 176.279 176.094 -0.188 0.000 1.044 202 V CA 0.476 62.621 62.300 -0.258 0.000 1.026 202 V CB 0.557 32.276 31.823 -0.172 0.000 0.981 202 V HN 0.873 nan 8.190 nan 0.000 0.480 203 K N 4.803 125.128 120.400 -0.125 0.000 2.138 203 K HA 0.788 5.108 4.320 -0.000 0.000 0.263 203 K C -0.796 175.784 176.600 -0.032 0.000 0.965 203 K CA -0.171 56.069 56.287 -0.079 0.000 0.868 203 K CB 1.396 33.863 32.500 -0.055 0.000 1.083 203 K HN 0.509 nan 8.250 nan 0.000 0.443 204 L N 0.372 121.587 121.223 -0.012 0.000 2.277 204 L HA 0.576 4.916 4.340 -0.000 0.000 0.254 204 L C -0.674 176.306 176.870 0.183 0.000 1.044 204 L CA -0.975 53.910 54.840 0.076 0.000 0.842 204 L CB 2.053 44.090 42.059 -0.035 0.000 1.422 204 L HN 0.526 nan 8.230 nan 0.000 0.422 205 E N 1.199 121.577 120.200 0.297 0.000 2.244 205 E HA 0.303 4.652 4.350 -0.000 0.000 0.260 205 E C -1.399 175.371 176.600 0.283 0.000 0.884 205 E CA -0.611 55.938 56.400 0.249 0.000 0.777 205 E CB 1.928 31.718 29.700 0.149 0.000 1.197 205 E HN 0.521 nan 8.360 nan 0.000 0.416 206 L N 5.768 127.100 121.223 0.181 0.000 2.600 206 L HA 0.075 4.415 4.340 -0.000 0.000 0.278 206 L C 0.816 177.636 176.870 -0.083 0.000 1.139 206 L CA 0.089 54.799 54.840 -0.216 0.000 0.933 206 L CB 0.250 42.215 42.059 -0.156 0.000 1.266 206 L HN 0.589 nan 8.230 nan 0.000 0.471 207 K N 2.834 123.170 120.400 -0.106 0.000 2.166 207 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 207 K C 0.382 176.974 176.600 -0.014 0.000 1.052 207 K CA 0.514 56.793 56.287 -0.013 0.000 0.969 207 K CB 0.032 32.547 32.500 0.024 0.000 0.761 207 K HN 0.575 nan 8.250 nan 0.000 0.459 208 N N -1.092 117.590 118.700 -0.029 0.000 2.823 208 N HA 0.346 5.086 4.740 -0.000 0.000 0.251 208 N C -1.876 173.666 175.510 0.054 0.000 1.392 208 N CA -0.774 52.256 53.050 -0.033 0.000 0.864 208 N CB 1.160 39.653 38.487 0.009 0.000 1.481 208 N HN -0.092 nan 8.380 nan 0.000 0.508 209 F N -0.689 119.261 119.950 0.000 0.000 2.725 209 F HA 0.720 5.246 4.527 -0.000 0.000 0.309 209 F C -1.941 173.891 175.800 0.053 0.000 1.132 209 F CA -1.084 56.841 58.000 -0.124 0.000 0.957 209 F CB 0.736 39.635 39.000 -0.168 0.000 1.286 209 F HN 0.469 nan 8.300 nan 0.000 0.440 210 Y N -0.512 119.873 120.300 0.142 0.000 2.638 210 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 210 Y C -1.244 174.722 175.900 0.109 0.000 1.182 210 Y CA -2.131 56.012 58.100 0.073 0.000 1.102 210 Y CB 0.911 39.359 38.460 -0.020 0.000 1.343 210 Y HN 0.939 nan 8.280 nan 0.000 0.463 211 R N 2.099 122.740 120.500 0.236 0.000 2.641 211 R HA 0.666 5.006 4.340 -0.000 0.000 0.269 211 R C -1.516 174.940 176.300 0.260 0.000 1.074 211 R CA -0.661 55.539 56.100 0.168 0.000 1.133 211 R CB 1.246 31.622 30.300 0.126 0.000 1.029 211 R HN 0.759 nan 8.270 nan 0.000 0.488 212 L N 1.307 122.670 121.223 0.233 0.000 2.482 212 L HA 0.424 4.764 4.340 -0.000 0.000 0.269 212 L C 0.290 177.297 176.870 0.227 0.000 0.967 212 L CA 0.907 55.901 54.840 0.256 0.000 0.851 212 L CB 1.607 43.848 42.059 0.303 0.000 1.242 212 L HN 1.066 nan 8.230 nan 0.000 0.404 213 G N 4.203 113.089 108.800 0.144 0.000 2.566 213 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.280 213 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.280 213 G C 0.499 175.477 174.900 0.129 0.000 1.225 213 G CA 0.606 45.776 45.100 0.117 0.000 0.966 213 G HN 1.065 nan 8.290 nan 0.000 0.560 214 E N 0.748 121.029 120.200 0.136 0.000 2.502 214 E HA 0.384 4.733 4.350 -0.000 0.000 0.194 214 E C 1.327 177.983 176.600 0.094 0.000 1.062 214 E CA 0.728 57.190 56.400 0.103 0.000 0.867 214 E CB 0.098 29.850 29.700 0.086 0.000 0.888 214 E HN 0.898 nan 8.360 nan 0.000 0.510 215 G N 1.125 110.022 108.800 0.162 0.000 2.890 215 G HA2 0.622 4.582 3.960 -0.000 0.000 0.189 215 G HA3 0.622 4.582 3.960 -0.000 0.000 0.189 215 G C -0.975 173.904 174.900 -0.036 0.000 1.342 215 G CA -0.748 44.335 45.100 -0.028 0.000 1.026 215 G HN 0.187 nan 8.290 nan 0.000 0.579 216 I N -1.150 119.278 120.570 -0.237 0.000 2.827 216 I HA 0.550 4.720 4.170 -0.000 0.000 0.298 216 I C -1.381 174.606 176.117 -0.217 0.000 1.235 216 I CA -0.855 60.358 61.300 -0.146 0.000 1.021 216 I CB 2.329 40.257 38.000 -0.120 0.000 1.259 216 I HN 0.279 nan 8.210 nan 0.000 0.427 217 V N 7.195 126.946 119.914 -0.271 0.000 2.459 217 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 217 V C -0.347 175.561 176.094 -0.312 0.000 1.029 217 V CA -0.506 61.603 62.300 -0.319 0.000 0.874 217 V CB 1.647 33.133 31.823 -0.562 0.000 0.985 217 V HN 0.463 nan 8.190 nan 0.000 0.438 218 L N 4.566 125.712 121.223 -0.130 0.000 2.362 218 L HA 0.642 4.982 4.340 -0.000 0.000 0.275 218 L C -0.337 176.501 176.870 -0.054 0.000 0.998 218 L CA -0.505 54.277 54.840 -0.097 0.000 0.820 218 L CB 2.109 44.186 42.059 0.030 0.000 1.270 218 L HN 0.601 nan 8.230 nan 0.000 0.415 219 E N 3.084 123.176 120.200 -0.181 0.000 2.165 219 E HA 0.584 4.934 4.350 -0.000 0.000 0.266 219 E C -1.500 174.986 176.600 -0.191 0.000 0.889 219 E CA -0.401 55.978 56.400 -0.035 0.000 0.756 219 E CB 2.086 31.815 29.700 0.048 0.000 1.131 219 E HN 0.257 nan 8.360 nan 0.000 0.411 220 F N 1.267 121.285 119.950 0.113 0.000 2.593 220 F HA 0.464 4.991 4.527 -0.000 0.000 0.320 220 F C 0.178 176.049 175.800 0.117 0.000 1.060 220 F CA -1.045 57.022 58.000 0.110 0.000 0.940 220 F CB 1.804 40.867 39.000 0.105 0.000 1.268 220 F HN 0.112 nan 8.300 nan 0.000 0.475 221 K N 1.225 121.816 120.400 0.318 0.000 2.221 221 K HA 0.666 4.986 4.320 -0.000 0.000 0.258 221 K C -1.552 175.169 176.600 0.202 0.000 0.944 221 K CA -0.612 55.808 56.287 0.221 0.000 0.823 221 K CB 1.855 34.456 32.500 0.168 0.000 1.113 221 K HN 0.492 nan 8.250 nan 0.000 0.431 222 V N 4.706 124.715 119.914 0.159 0.000 2.461 222 V HA 0.154 4.274 4.120 -0.000 0.000 0.275 222 V C -0.027 176.121 176.094 0.089 0.000 1.047 222 V CA -0.435 61.941 62.300 0.127 0.000 0.955 222 V CB 1.030 32.932 31.823 0.131 0.000 0.988 222 V HN 0.688 nan 8.190 nan 0.000 0.471 223 K N 4.813 125.253 120.400 0.067 0.000 2.219 223 K HA 0.406 4.726 4.320 -0.000 0.000 0.280 223 K C 0.445 177.059 176.600 0.024 0.000 1.104 223 K CA -0.192 56.122 56.287 0.045 0.000 0.925 223 K CB 0.596 33.116 32.500 0.033 0.000 1.261 223 K HN 0.755 nan 8.250 nan 0.000 0.445 224 K N 0.000 120.416 120.400 0.026 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 56.294 56.287 0.011 0.000 0.838 224 K CB 0.000 32.508 32.500 0.014 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543