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_B 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 0.000 176.453 176.600 -0.245 0.000 1.382 6 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 6 E CB 0.000 29.649 29.700 -0.085 0.000 0.812 7 K N 2.141 122.319 120.400 -0.369 0.000 2.550 7 K HA -0.047 4.270 4.320 -0.004 0.000 0.280 7 K C 0.399 176.535 176.600 -0.774 0.000 0.987 7 K CA 0.543 56.517 56.287 -0.522 0.000 1.048 7 K CB 0.285 32.437 32.500 -0.580 0.000 0.879 7 K HN 0.433 nan 8.250 nan 0.000 0.491 8 K N 3.262 123.434 120.400 -0.381 0.000 2.210 8 K HA 0.577 4.894 4.320 -0.004 0.000 0.236 8 K C -2.413 174.215 176.600 0.047 0.000 1.016 8 K CA -2.037 54.147 56.287 -0.171 0.000 0.913 8 K CB 0.671 33.129 32.500 -0.071 0.000 1.141 8 K HN 0.171 nan 8.250 nan 0.000 0.462 9 P HA 0.047 nan 4.420 nan 0.000 0.278 9 P C -1.455 175.949 177.300 0.174 0.000 1.238 9 P CA -0.340 62.912 63.100 0.253 0.000 0.794 9 P CB 0.229 32.039 31.700 0.183 0.000 0.955 10 Y N 2.726 123.073 120.300 0.079 0.000 2.402 10 Y HA 0.340 4.889 4.550 -0.002 0.000 0.333 10 Y C -0.215 175.705 175.900 0.033 0.000 1.076 10 Y CA 0.205 58.334 58.100 0.048 0.000 1.299 10 Y CB 0.128 38.619 38.460 0.051 0.000 1.197 10 Y HN 0.196 nan 8.280 nan 0.000 0.517 11 I N 8.088 128.425 120.570 -0.388 0.000 2.389 11 I HA 0.316 4.484 4.170 -0.004 0.000 0.288 11 I C -0.837 175.093 176.117 -0.312 0.000 0.999 11 I CA -0.535 60.612 61.300 -0.255 0.000 1.129 11 I CB 1.447 39.332 38.000 -0.192 0.000 1.288 11 I HN 0.475 nan 8.210 nan 0.000 0.444 12 I N 4.874 125.375 120.570 -0.116 0.000 2.354 12 I HA 0.268 4.435 4.170 -0.004 0.000 0.292 12 I C 0.188 176.305 176.117 0.001 0.000 0.989 12 I CA -0.361 60.923 61.300 -0.027 0.000 1.188 12 I CB 1.809 39.861 38.000 0.086 0.000 1.342 12 I HN 0.482 nan 8.210 nan 0.000 0.457 13 S N 7.213 122.938 115.700 0.041 0.000 2.429 13 S HA 0.343 4.811 4.470 -0.004 0.000 0.302 13 S C -0.654 174.034 174.600 0.147 0.000 1.115 13 S CA -0.620 57.635 58.200 0.092 0.000 1.095 13 S CB 0.539 63.822 63.200 0.140 0.000 0.987 13 S HN 0.727 nan 8.310 nan 0.000 0.474 14 N N 3.641 122.402 118.700 0.102 0.000 2.292 14 N HA 0.704 5.441 4.740 -0.004 0.000 0.303 14 N C -1.792 173.734 175.510 0.027 0.000 1.140 14 N CA -0.459 52.627 53.050 0.061 0.000 0.788 14 N CB 2.104 40.620 38.487 0.048 0.000 1.361 14 N HN 0.498 nan 8.380 nan 0.000 0.489 15 V N 0.355 120.240 119.914 -0.047 0.000 3.225 15 V HA 0.726 4.843 4.120 -0.004 0.000 0.293 15 V C -0.300 175.772 176.094 -0.036 0.000 1.405 15 V CA -0.437 61.822 62.300 -0.070 0.000 1.038 15 V CB 1.870 33.555 31.823 -0.230 0.000 1.123 15 V HN 0.854 nan 8.190 nan 0.000 0.447 19 L N 1.210 122.299 121.223 -0.223 0.000 2.131 19 L HA 0.096 4.434 4.340 -0.004 0.000 0.210 19 L C 1.602 178.403 176.870 -0.115 0.000 1.092 19 L CA 2.528 57.276 54.840 -0.153 0.000 0.759 19 L CB -0.815 41.171 42.059 -0.121 0.000 0.903 19 L HN 0.856 nan 8.230 nan 0.000 0.435 20 D N -1.566 118.764 120.400 -0.116 0.000 2.370 20 D HA 0.122 4.759 4.640 -0.004 0.000 0.230 20 D C 1.398 177.668 176.300 -0.050 0.000 1.143 20 D CA 0.518 54.478 54.000 -0.066 0.000 0.834 20 D CB -0.571 40.207 40.800 -0.037 0.000 0.944 20 D HN 0.372 nan 8.370 nan 0.000 0.504 21 G N 0.824 109.585 108.800 -0.065 0.000 2.168 21 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.257 21 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.257 21 G C 0.134 175.040 174.900 0.009 0.000 0.997 21 G CA 0.054 45.144 45.100 -0.017 0.000 0.708 21 G HN 0.317 nan 8.290 nan 0.000 0.520 22 K N -0.144 120.234 120.400 -0.037 0.000 2.144 22 K HA 0.546 4.863 4.320 -0.004 0.000 0.270 22 K C 1.400 178.025 176.600 0.041 0.000 1.005 22 K CA -0.781 55.528 56.287 0.036 0.000 0.932 22 K CB 1.271 33.838 32.500 0.112 0.000 1.021 22 K HN 0.157 nan 8.250 nan 0.000 0.462 23 L N 0.489 121.786 121.223 0.123 0.000 2.554 23 L HA 0.232 4.570 4.340 -0.004 0.000 0.225 23 L C 0.540 177.532 176.870 0.203 0.000 1.104 23 L CA 0.022 54.942 54.840 0.134 0.000 0.866 23 L CB 0.219 42.359 42.059 0.135 0.000 1.047 23 L HN 0.702 nan 8.230 nan 0.000 0.468 24 A N -0.703 122.292 122.820 0.291 0.000 2.522 24 A HA 0.484 4.802 4.320 -0.004 0.000 0.291 24 A C -0.189 177.568 177.584 0.289 0.000 1.039 24 A CA -0.236 51.992 52.037 0.317 0.000 0.643 24 A CB 0.431 19.523 19.000 0.154 0.000 1.310 24 A HN 0.029 nan 8.150 nan 0.000 0.436 25 T N -1.032 113.514 114.554 -0.014 0.000 2.770 25 T HA 0.473 4.821 4.350 -0.004 0.000 0.281 25 T C 1.529 176.207 174.700 -0.036 0.000 0.981 25 T CA 0.176 62.182 62.100 -0.157 0.000 0.955 25 T CB -0.043 68.553 68.868 -0.452 0.000 1.060 25 T HN 1.507 nan 8.240 nan 0.000 0.531 26 I N -1.484 119.062 120.570 -0.040 0.000 2.916 26 I HA 0.047 4.215 4.170 -0.004 0.000 0.267 26 I C 1.238 177.340 176.117 -0.025 0.000 1.263 26 I CA 1.056 62.347 61.300 -0.015 0.000 1.471 26 I CB -0.814 37.178 38.000 -0.014 0.000 1.089 26 I HN 0.547 nan 8.210 nan 0.000 0.468 27 N N 1.661 120.331 118.700 -0.050 0.000 2.328 27 N HA 0.056 4.793 4.740 -0.004 0.000 0.247 27 N C -0.006 175.483 175.510 -0.035 0.000 1.165 27 N CA -0.129 52.896 53.050 -0.042 0.000 0.873 27 N CB 0.124 38.578 38.487 -0.056 0.000 1.125 27 N HN 0.279 nan 8.380 nan 0.000 0.513 28 N N 1.636 120.323 118.700 -0.021 0.000 2.714 28 N HA -0.214 4.523 4.740 -0.004 0.000 0.250 28 N C -1.194 174.314 175.510 -0.005 0.000 1.117 28 N CA 0.598 53.649 53.050 0.001 0.000 0.719 28 N CB -0.918 37.575 38.487 0.011 0.000 1.081 28 N HN 0.360 nan 8.380 nan 0.000 0.557 29 D N -0.155 120.214 120.400 -0.050 0.000 2.339 29 D HA 0.293 4.930 4.640 -0.004 0.000 0.241 29 D C 0.237 176.540 176.300 0.004 0.000 1.183 29 D CA 0.195 54.162 54.000 -0.054 0.000 0.859 29 D CB 0.380 41.098 40.800 -0.137 0.000 1.067 29 D HN 0.310 nan 8.370 nan 0.000 0.484 30 S N 3.163 118.907 115.700 0.074 0.000 2.624 30 S HA 0.240 4.707 4.470 -0.004 0.000 0.246 30 S C 0.482 175.181 174.600 0.165 0.000 1.072 30 S CA -0.804 57.492 58.200 0.160 0.000 1.045 30 S CB -0.089 63.192 63.200 0.134 0.000 0.851 30 S HN 0.365 nan 8.310 nan 0.000 0.480 31 R N 1.169 121.760 120.500 0.151 0.000 3.247 31 R HA 0.392 4.729 4.340 -0.004 0.000 0.212 31 R C 0.282 176.700 176.300 0.197 0.000 1.604 31 R CA -0.024 56.158 56.100 0.137 0.000 1.279 31 R CB -0.369 29.989 30.300 0.097 0.000 1.277 31 R HN 0.532 nan 8.270 nan 0.000 0.669 32 I N -0.739 119.944 120.570 0.189 0.000 2.900 32 I HA -0.030 4.137 4.170 -0.004 0.000 0.251 32 I C 0.544 176.766 176.117 0.175 0.000 1.102 32 I CA 0.330 61.742 61.300 0.187 0.000 1.457 32 I CB 0.091 38.181 38.000 0.150 0.000 1.285 32 I HN 0.170 nan 8.210 nan 0.000 0.459 33 S N 1.803 117.567 115.700 0.107 0.000 2.562 33 S HA 0.120 4.587 4.470 -0.004 0.000 0.281 33 S C 0.190 174.747 174.600 -0.071 0.000 1.333 33 S CA -0.815 57.349 58.200 -0.059 0.000 1.052 33 S CB 0.600 63.723 63.200 -0.129 0.000 0.884 33 S HN 0.449 nan 8.310 nan 0.000 0.506 34 C N 2.526 121.724 119.300 -0.170 0.000 2.590 34 C HA 0.440 4.897 4.460 -0.004 0.000 0.354 34 C C 1.731 176.664 174.990 -0.094 0.000 1.622 34 C CA -0.696 58.276 59.018 -0.077 0.000 2.050 34 C CB -0.764 26.951 27.740 -0.041 0.000 1.960 34 C HN 0.946 nan 8.230 nan 0.000 0.550 35 E N 0.088 120.259 120.200 -0.048 0.000 2.158 35 E HA -0.100 4.247 4.350 -0.004 0.000 0.191 35 E C 1.818 178.387 176.600 -0.052 0.000 0.982 35 E CA 1.131 57.508 56.400 -0.040 0.000 0.823 35 E CB -0.193 29.495 29.700 -0.019 0.000 0.766 35 E HN 0.703 nan 8.360 nan 0.000 0.468 36 E N 1.198 121.364 120.200 -0.056 0.000 2.085 36 E HA -0.231 4.117 4.350 -0.004 0.000 0.194 36 E C 1.657 178.212 176.600 -0.074 0.000 0.994 36 E CA 1.560 57.936 56.400 -0.040 0.000 0.801 36 E CB -0.096 29.599 29.700 -0.009 0.000 0.743 36 E HN 0.178 nan 8.360 nan 0.000 0.453 37 D N -0.237 120.043 120.400 -0.200 0.000 2.144 37 D HA -0.095 4.542 4.640 -0.004 0.000 0.200 37 D C 1.705 177.935 176.300 -0.117 0.000 0.978 37 D CA 0.753 54.592 54.000 -0.270 0.000 0.833 37 D CB 0.012 40.374 40.800 -0.730 0.000 0.961 37 D HN 0.099 nan 8.370 nan 0.000 0.470 38 L N -0.189 120.991 121.223 -0.072 0.000 2.083 38 L HA -0.160 4.177 4.340 -0.004 0.000 0.209 38 L C 2.193 179.134 176.870 0.117 0.000 1.083 38 L CA 0.385 55.255 54.840 0.050 0.000 0.752 38 L CB -0.327 41.764 42.059 0.053 0.000 0.899 38 L HN 0.133 nan 8.230 nan 0.000 0.433 39 I N -0.251 120.340 120.570 0.035 0.000 2.179 39 I HA -0.271 3.897 4.170 -0.004 0.000 0.242 39 I C 2.749 178.905 176.117 0.065 0.000 1.088 39 I CA 1.361 62.683 61.300 0.037 0.000 1.357 39 I CB -0.624 37.380 38.000 0.006 0.000 1.051 39 I HN 0.164 nan 8.210 nan 0.000 0.409 40 R N 0.391 120.917 120.500 0.043 0.000 2.083 40 R HA -0.170 4.167 4.340 -0.004 0.000 0.237 40 R C 2.226 178.555 176.300 0.048 0.000 1.137 40 R CA 1.915 58.047 56.100 0.054 0.000 0.951 40 R CB -0.305 30.035 30.300 0.067 0.000 0.851 40 R HN 0.224 nan 8.270 nan 0.000 0.434 41 V N 0.481 120.414 119.914 0.032 0.000 2.343 41 V HA -0.243 3.874 4.120 -0.004 0.000 0.247 41 V C 2.264 178.316 176.094 -0.071 0.000 1.051 41 V CA 1.867 64.156 62.300 -0.019 0.000 1.036 41 V CB -0.767 31.025 31.823 -0.052 0.000 0.654 41 V HN 0.475 nan 8.190 nan 0.000 0.451 42 H N 0.302 119.339 119.070 -0.055 0.000 2.457 42 H HA -0.074 4.479 4.556 -0.005 0.000 0.294 42 H C 2.347 177.648 175.328 -0.044 0.000 1.064 42 H CA 1.322 57.323 56.048 -0.078 0.000 1.330 42 H CB 0.160 29.853 29.762 -0.115 0.000 1.395 42 H HN 0.464 nan 8.280 nan 0.000 0.541 43 K N 0.425 120.869 120.400 0.074 0.000 2.097 43 K HA -0.060 4.257 4.320 -0.004 0.000 0.205 43 K C 2.223 178.837 176.600 0.024 0.000 1.050 43 K CA 0.832 57.145 56.287 0.044 0.000 0.938 43 K CB 0.129 32.653 32.500 0.039 0.000 0.718 43 K HN 0.220 nan 8.250 nan 0.000 0.442 44 I N 0.741 121.321 120.570 0.017 0.000 2.252 44 I HA -0.245 3.923 4.170 -0.004 0.000 0.245 44 I C 2.347 178.461 176.117 -0.005 0.000 1.102 44 I CA 1.129 62.438 61.300 0.015 0.000 1.385 44 I CB -0.256 37.757 38.000 0.021 0.000 1.064 44 I HN 0.111 nan 8.210 nan 0.000 0.414 45 R N 0.932 121.404 120.500 -0.047 0.000 2.096 45 R HA -0.124 4.214 4.340 -0.004 0.000 0.235 45 R C 2.341 178.625 176.300 -0.027 0.000 1.127 45 R CA 1.474 57.534 56.100 -0.067 0.000 0.968 45 R CB -0.420 29.779 30.300 -0.168 0.000 0.861 45 R HN 0.361 nan 8.270 nan 0.000 0.440 46 A N 0.837 123.653 122.820 -0.007 0.000 2.168 46 A HA -0.057 4.261 4.320 -0.004 0.000 0.215 46 A C 1.314 178.902 177.584 0.008 0.000 1.152 46 A CA 0.948 52.989 52.037 0.008 0.000 0.716 46 A CB -0.049 18.963 19.000 0.020 0.000 0.794 46 A HN 0.240 nan 8.150 nan 0.000 0.465 47 N N -0.244 118.461 118.700 0.009 0.000 2.203 47 N HA 0.137 4.875 4.740 -0.004 0.000 0.207 47 N C 0.027 175.547 175.510 0.017 0.000 1.130 47 N CA 0.707 53.764 53.050 0.012 0.000 0.861 47 N CB 1.125 39.621 38.487 0.015 0.000 1.005 47 N HN 0.435 nan 8.380 nan 0.000 0.507 48 V N -2.429 117.496 119.914 0.017 0.000 3.019 48 V HA 0.488 4.606 4.120 -0.004 0.000 0.317 48 V C 0.618 176.720 176.094 0.015 0.000 1.094 48 V CA -0.647 61.670 62.300 0.027 0.000 1.000 48 V CB 2.042 33.886 31.823 0.036 0.000 1.060 48 V HN -0.266 nan 8.190 nan 0.000 0.443 49 D N 1.592 122.002 120.400 0.017 0.000 2.234 49 D HA 0.282 4.920 4.640 -0.004 0.000 0.205 49 D C 0.759 177.060 176.300 0.002 0.000 0.962 49 D CA 1.885 55.887 54.000 0.003 0.000 0.855 49 D CB 0.386 41.183 40.800 -0.005 0.000 0.951 49 D HN 0.998 nan 8.370 nan 0.000 0.500 50 G N -0.737 108.068 108.800 0.008 0.000 2.692 50 G HA2 0.634 4.592 3.960 -0.004 0.000 0.291 50 G HA3 0.634 4.592 3.960 -0.004 0.000 0.291 50 G C -0.949 173.951 174.900 0.001 0.000 1.423 50 G CA -0.597 44.505 45.100 0.003 0.000 0.843 50 G HN -0.029 nan 8.290 nan 0.000 0.486 54 G N 2.013 110.825 108.800 0.020 0.000 2.476 54 G HA2 0.501 4.459 3.960 -0.004 0.000 0.286 54 G HA3 0.501 4.459 3.960 -0.004 0.000 0.286 54 G C 0.579 175.493 174.900 0.022 0.000 1.177 54 G CA 0.101 45.213 45.100 0.020 0.000 0.870 54 G HN 1.038 nan 8.290 nan 0.000 0.528 55 I N 1.658 122.239 120.570 0.019 0.000 2.264 55 I HA -0.083 4.085 4.170 -0.004 0.000 0.248 55 I C 2.562 178.693 176.117 0.023 0.000 1.111 55 I CA 2.218 63.530 61.300 0.019 0.000 1.382 55 I CB -0.544 37.465 38.000 0.016 0.000 1.060 55 I HN 0.513 nan 8.210 nan 0.000 0.418 56 G N -0.968 107.848 108.800 0.026 0.000 2.469 56 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.219 56 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.219 56 G C 1.608 176.528 174.900 0.033 0.000 1.150 56 G CA 1.438 46.556 45.100 0.029 0.000 0.763 56 G HN 0.420 nan 8.290 nan 0.000 0.561 57 T N 0.405 114.981 114.554 0.037 0.000 2.857 57 T HA -0.039 4.308 4.350 -0.004 0.000 0.266 57 T C 2.556 177.277 174.700 0.035 0.000 1.048 57 T CA 0.980 63.104 62.100 0.040 0.000 1.139 57 T CB -0.104 68.791 68.868 0.045 0.000 0.874 57 T HN 0.072 nan 8.240 nan 0.000 0.455 58 V N 1.530 121.461 119.914 0.030 0.000 2.358 58 V HA -0.090 4.027 4.120 -0.004 0.000 0.246 58 V C 2.440 178.549 176.094 0.024 0.000 1.047 58 V CA 1.412 63.727 62.300 0.027 0.000 1.035 58 V CB -0.574 31.263 31.823 0.022 0.000 0.658 58 V HN 0.446 nan 8.190 nan 0.000 0.452 59 L N -0.637 120.599 121.223 0.023 0.000 2.083 59 L HA -0.179 4.158 4.340 -0.004 0.000 0.209 59 L C 2.511 179.393 176.870 0.021 0.000 1.083 59 L CA 1.685 56.537 54.840 0.020 0.000 0.752 59 L CB -0.469 41.600 42.059 0.018 0.000 0.899 59 L HN 0.297 nan 8.230 nan 0.000 0.433 60 K N -0.815 119.600 120.400 0.025 0.000 2.211 60 K HA -0.044 4.273 4.320 -0.004 0.000 0.201 60 K C 0.926 177.543 176.600 0.028 0.000 1.052 60 K CA 0.820 57.123 56.287 0.026 0.000 0.973 60 K CB 0.224 32.742 32.500 0.030 0.000 0.766 60 K HN 0.191 nan 8.250 nan 0.000 0.466 61 D N -0.148 120.271 120.400 0.033 0.000 2.449 61 D HA -0.053 4.585 4.640 -0.004 0.000 0.210 61 D C -0.487 175.833 176.300 0.034 0.000 1.094 61 D CA 0.219 54.240 54.000 0.036 0.000 0.846 61 D CB 0.252 41.080 40.800 0.046 0.000 1.003 61 D HN -0.013 nan 8.370 nan 0.000 0.504 62 D N 1.244 121.662 120.400 0.030 0.000 2.735 62 D HA -0.123 4.514 4.640 -0.004 0.000 0.235 62 D C -2.345 173.976 176.300 0.035 0.000 1.175 62 D CA 0.195 54.212 54.000 0.028 0.000 0.683 62 D CB -0.175 40.638 40.800 0.022 0.000 1.008 62 D HN 0.174 nan 8.370 nan 0.000 0.416 63 P HA 0.173 nan 4.420 nan 0.000 0.276 63 P C 0.464 177.801 177.300 0.062 0.000 1.252 63 P CA -0.344 62.791 63.100 0.059 0.000 0.802 63 P CB 0.843 32.578 31.700 0.058 0.000 1.035 64 R N 0.389 120.944 120.500 0.092 0.000 2.156 64 R HA 0.278 4.616 4.340 -0.004 0.000 0.207 64 R C 0.693 177.049 176.300 0.093 0.000 1.040 64 R CA -0.013 56.145 56.100 0.096 0.000 1.013 64 R CB -0.509 29.869 30.300 0.131 0.000 0.931 64 R HN 0.369 nan 8.270 nan 0.000 0.465 65 L N 2.410 123.689 121.223 0.093 0.000 3.597 65 L HA -0.214 4.123 4.340 -0.004 0.000 0.440 65 L C -0.659 176.233 176.870 0.037 0.000 1.277 65 L CA 0.730 55.591 54.840 0.035 0.000 0.852 65 L CB -2.241 39.830 42.059 0.020 0.000 1.708 65 L HN 0.416 nan 8.230 nan 0.000 0.885 66 T N -4.010 110.600 114.554 0.094 0.000 2.906 66 T HA 0.683 5.030 4.350 -0.004 0.000 0.295 66 T C -0.051 174.688 174.700 0.064 0.000 1.061 66 T CA -0.865 61.299 62.100 0.108 0.000 1.000 66 T CB 2.618 71.597 68.868 0.185 0.000 1.103 66 T HN -0.074 nan 8.240 nan 0.000 0.486 67 V N 3.817 123.767 119.914 0.060 0.000 2.405 67 V HA 0.313 4.431 4.120 -0.004 0.000 0.264 67 V C 0.714 176.887 176.094 0.132 0.000 1.048 67 V CA 0.167 62.527 62.300 0.099 0.000 0.966 67 V CB -0.541 31.326 31.823 0.073 0.000 1.015 67 V HN 1.213 nan 8.190 nan 0.000 0.477 68 H N 2.017 121.200 119.070 0.189 0.000 3.787 68 H HA 0.310 4.864 4.556 -0.004 0.000 0.262 68 H C 1.073 176.281 175.328 -0.200 0.000 1.181 68 H CA -0.386 55.655 56.048 -0.012 0.000 1.159 68 H CB -0.073 29.700 29.762 0.019 0.000 1.563 68 H HN 0.399 nan 8.280 nan 0.000 0.699 69 K N 1.287 121.342 120.400 -0.575 0.000 2.417 69 K HA 0.306 4.624 4.320 -0.004 0.000 0.196 69 K C -0.184 176.285 176.600 -0.218 0.000 1.023 69 K CA 0.342 56.343 56.287 -0.477 0.000 1.122 69 K CB 0.332 32.273 32.500 -0.932 0.000 0.850 69 K HN 0.593 nan 8.250 nan 0.000 0.521 70 I N -4.414 116.086 120.570 -0.118 0.000 3.181 70 I HA 0.330 4.497 4.170 -0.004 0.000 0.311 70 I C -1.490 174.624 176.117 -0.005 0.000 1.287 70 I CA -1.478 59.800 61.300 -0.037 0.000 0.958 70 I CB 1.682 39.679 38.000 -0.005 0.000 1.294 70 I HN -0.349 nan 8.210 nan 0.000 0.467 71 K N 2.452 122.853 120.400 0.002 0.000 2.416 71 K HA 0.339 4.656 4.320 -0.004 0.000 0.283 71 K C -0.329 176.281 176.600 0.017 0.000 1.037 71 K CA 0.038 56.331 56.287 0.010 0.000 0.995 71 K CB 0.553 33.057 32.500 0.006 0.000 0.938 71 K HN 0.722 nan 8.250 nan 0.000 0.475 72 S N 0.717 116.432 115.700 0.024 0.000 2.513 72 S HA 0.160 4.628 4.470 -0.004 0.000 0.299 72 S C 0.157 174.770 174.600 0.022 0.000 1.087 72 S CA -0.954 57.262 58.200 0.028 0.000 1.012 72 S CB 1.946 65.171 63.200 0.042 0.000 1.044 72 S HN 0.666 nan 8.310 nan 0.000 0.485 73 D N 1.104 121.514 120.400 0.017 0.000 2.216 73 D HA 0.162 4.800 4.640 -0.004 0.000 0.208 73 D C 0.251 176.559 176.300 0.014 0.000 0.960 73 D CA 0.820 54.828 54.000 0.013 0.000 0.861 73 D CB 0.384 41.189 40.800 0.008 0.000 0.985 73 D HN 0.334 nan 8.370 nan 0.000 0.493 74 R N 0.143 120.653 120.500 0.016 0.000 2.634 74 R HA 0.302 4.639 4.340 -0.004 0.000 0.263 74 R C -1.637 174.674 176.300 0.018 0.000 1.060 74 R CA -0.688 55.422 56.100 0.016 0.000 0.898 74 R CB 1.160 31.466 30.300 0.009 0.000 1.253 74 R HN 0.055 nan 8.270 nan 0.000 0.461 75 N N 2.923 121.635 118.700 0.021 0.000 2.518 75 N HA 0.372 5.109 4.740 -0.004 0.000 0.283 75 N C -2.072 173.445 175.510 0.011 0.000 1.119 75 N CA -1.055 52.008 53.050 0.021 0.000 0.983 75 N CB 0.924 39.430 38.487 0.032 0.000 1.139 75 N HN 0.286 nan 8.380 nan 0.000 0.465 76 P HA 0.113 nan 4.420 nan 0.000 0.274 76 P C -0.244 177.057 177.300 0.002 0.000 1.237 76 P CA -0.348 62.752 63.100 0.001 0.000 0.793 76 P CB 0.823 32.521 31.700 -0.004 0.000 0.977 77 V N 2.664 122.578 119.914 -0.000 0.000 2.740 77 V HA 0.052 4.169 4.120 -0.004 0.000 0.303 77 V C 1.261 177.356 176.094 0.002 0.000 1.054 77 V CA 0.165 62.466 62.300 0.001 0.000 1.106 77 V CB -0.468 31.353 31.823 -0.003 0.000 0.957 77 V HN 0.469 nan 8.190 nan 0.000 0.486 78 R N 4.567 125.070 120.500 0.005 0.000 2.265 78 R HA 0.649 4.986 4.340 -0.004 0.000 0.319 78 R C -0.995 175.308 176.300 0.005 0.000 1.006 78 R CA -0.421 55.682 56.100 0.006 0.000 0.880 78 R CB 1.134 31.441 30.300 0.012 0.000 1.077 78 R HN 0.584 nan 8.270 nan 0.000 0.454 79 I N 2.746 123.318 120.570 0.003 0.000 2.406 79 I HA 0.325 4.493 4.170 -0.004 0.000 0.290 79 I C -0.601 175.517 176.117 0.003 0.000 0.999 79 I CA -0.992 60.309 61.300 0.002 0.000 1.124 79 I CB 2.131 40.130 38.000 -0.001 0.000 1.289 79 I HN 0.195 nan 8.210 nan 0.000 0.441 80 V N 6.703 126.620 119.914 0.004 0.000 2.444 80 V HA 0.325 4.443 4.120 -0.004 0.000 0.294 80 V C -0.059 176.037 176.094 0.004 0.000 1.022 80 V CA -0.810 61.493 62.300 0.006 0.000 0.850 80 V CB 1.913 33.742 31.823 0.009 0.000 0.992 80 V HN 0.401 nan 8.190 nan 0.000 0.426 81 V N 3.953 123.868 119.914 0.002 0.000 2.389 81 V HA 0.351 4.469 4.120 -0.004 0.000 0.264 81 V C -0.192 175.906 176.094 0.005 0.000 1.049 81 V CA 0.089 62.389 62.300 0.000 0.000 0.932 81 V CB 1.136 32.956 31.823 -0.005 0.000 1.011 81 V HN 0.932 nan 8.190 nan 0.000 0.475 82 D N 3.213 123.617 120.400 0.005 0.000 2.346 82 D HA 0.280 4.917 4.640 -0.004 0.000 0.255 82 D C 1.011 177.315 176.300 0.007 0.000 1.276 82 D CA -0.218 53.787 54.000 0.008 0.000 0.941 82 D CB 1.711 42.516 40.800 0.008 0.000 1.199 82 D HN 0.323 nan 8.370 nan 0.000 0.537 83 S N 2.259 117.964 115.700 0.007 0.000 2.372 83 S HA -0.186 4.282 4.470 -0.004 0.000 0.227 83 S C 1.325 175.929 174.600 0.007 0.000 1.044 83 S CA 1.262 59.466 58.200 0.007 0.000 1.050 83 S CB 0.114 63.319 63.200 0.009 0.000 0.901 83 S HN 0.495 nan 8.310 nan 0.000 0.447 84 K N 0.664 121.068 120.400 0.007 0.000 2.397 84 K HA 0.360 4.678 4.320 -0.004 0.000 0.202 84 K C -0.192 176.412 176.600 0.006 0.000 1.022 84 K CA -0.145 56.146 56.287 0.007 0.000 1.141 84 K CB 0.281 32.785 32.500 0.007 0.000 0.857 84 K HN 0.113 nan 8.250 nan 0.000 0.514 85 L N 1.486 122.713 121.223 0.007 0.000 3.601 85 L HA -0.299 4.038 4.340 -0.004 0.000 0.469 85 L C 0.196 177.071 176.870 0.007 0.000 1.294 85 L CA 0.381 55.225 54.840 0.007 0.000 0.829 85 L CB -0.748 41.315 42.059 0.006 0.000 1.628 85 L HN 0.353 nan 8.230 nan 0.000 0.868 86 R N -0.375 120.130 120.500 0.008 0.000 2.317 86 R HA 0.138 4.476 4.340 -0.004 0.000 0.208 86 R C 0.695 177.000 176.300 0.009 0.000 0.914 86 R CA 0.012 56.117 56.100 0.008 0.000 1.060 86 R CB 0.579 30.885 30.300 0.009 0.000 1.015 86 R HN 0.284 nan 8.270 nan 0.000 0.498 87 V N 3.601 123.521 119.914 0.010 0.000 2.509 87 V HA 0.041 4.159 4.120 -0.004 0.000 0.297 87 V C -2.215 173.885 176.094 0.010 0.000 1.014 87 V CA -1.619 60.687 62.300 0.011 0.000 1.127 87 V CB 0.495 32.324 31.823 0.010 0.000 0.925 87 V HN 0.068 nan 8.190 nan 0.000 0.480 88 P HA 0.095 nan 4.420 nan 0.000 0.264 88 P C 0.926 178.231 177.300 0.008 0.000 1.193 88 P CA 0.096 63.201 63.100 0.009 0.000 0.763 88 P CB 0.524 32.230 31.700 0.009 0.000 0.810 89 L N 2.109 123.336 121.223 0.007 0.000 2.263 89 L HA -0.200 4.138 4.340 -0.004 0.000 0.216 89 L C 1.482 178.356 176.870 0.007 0.000 1.111 89 L CA 1.399 56.243 54.840 0.007 0.000 0.773 89 L CB -0.602 41.460 42.059 0.006 0.000 0.906 89 L HN 0.522 nan 8.230 nan 0.000 0.439 90 N N -0.322 118.383 118.700 0.007 0.000 2.238 90 N HA 0.113 4.851 4.740 -0.004 0.000 0.222 90 N C 0.232 175.747 175.510 0.009 0.000 1.133 90 N CA 0.036 53.090 53.050 0.007 0.000 0.854 90 N CB -0.048 38.442 38.487 0.006 0.000 1.041 90 N HN 0.031 nan 8.380 nan 0.000 0.510 91 A N 1.008 123.835 122.820 0.010 0.000 2.462 91 A HA 0.207 4.524 4.320 -0.004 0.000 0.243 91 A C 1.250 178.843 177.584 0.014 0.000 1.076 91 A CA -0.447 51.597 52.037 0.013 0.000 0.773 91 A CB 0.434 19.443 19.000 0.014 0.000 1.010 91 A HN 0.314 nan 8.150 nan 0.000 0.493 92 R N 1.839 122.349 120.500 0.017 0.000 2.152 92 R HA -0.107 4.231 4.340 -0.004 0.000 0.232 92 R C 1.621 177.935 176.300 0.024 0.000 1.117 92 R CA 1.225 57.336 56.100 0.019 0.000 0.981 92 R CB -0.400 29.912 30.300 0.020 0.000 0.870 92 R HN 0.594 nan 8.270 nan 0.000 0.451 93 V N 1.436 121.365 119.914 0.025 0.000 3.026 93 V HA -0.116 4.002 4.120 -0.004 0.000 0.265 93 V C 1.474 177.580 176.094 0.020 0.000 1.121 93 V CA 1.408 63.724 62.300 0.026 0.000 1.142 93 V CB -0.146 31.691 31.823 0.024 0.000 0.730 93 V HN 0.287 nan 8.190 nan 0.000 0.503 94 L N 0.650 121.883 121.223 0.017 0.000 2.667 94 L HA 0.209 4.547 4.340 -0.004 0.000 0.232 94 L C 1.119 177.997 176.870 0.014 0.000 1.138 94 L CA -0.201 54.648 54.840 0.014 0.000 0.921 94 L CB -0.569 41.497 42.059 0.011 0.000 1.180 94 L HN 0.510 nan 8.230 nan 0.000 0.487 95 N N 0.650 119.360 118.700 0.016 0.000 2.290 95 N HA -0.047 4.691 4.740 -0.004 0.000 0.269 95 N C 0.403 175.922 175.510 0.015 0.000 1.295 95 N CA 0.056 53.115 53.050 0.014 0.000 0.932 95 N CB 0.336 38.832 38.487 0.015 0.000 1.128 95 N HN -0.081 nan 8.380 nan 0.000 0.532 96 K N -1.353 119.056 120.400 0.014 0.000 2.410 96 K HA 0.109 4.427 4.320 -0.004 0.000 0.200 96 K C -0.193 176.418 176.600 0.018 0.000 1.023 96 K CA -0.089 56.206 56.287 0.014 0.000 1.149 96 K CB 0.197 32.704 32.500 0.011 0.000 0.859 96 K HN 0.429 nan 8.250 nan 0.000 0.514 97 D N 1.271 121.685 120.400 0.024 0.000 2.310 97 D HA -0.050 4.588 4.640 -0.004 0.000 0.212 97 D C 0.507 176.827 176.300 0.032 0.000 0.965 97 D CA 0.629 54.649 54.000 0.032 0.000 0.879 97 D CB 0.334 41.163 40.800 0.047 0.000 0.921 97 D HN 0.269 nan 8.370 nan 0.000 0.510 98 A N -0.520 122.316 122.820 0.026 0.000 2.564 98 A HA 0.444 4.762 4.320 -0.004 0.000 0.291 98 A C -0.937 176.656 177.584 0.016 0.000 1.102 98 A CA -0.824 51.226 52.037 0.022 0.000 0.660 98 A CB 1.294 20.309 19.000 0.026 0.000 1.283 98 A HN -0.096 nan 8.150 nan 0.000 0.430 99 K N 0.034 120.441 120.400 0.011 0.000 2.237 99 K HA 0.595 4.913 4.320 -0.004 0.000 0.270 99 K C -0.833 175.772 176.600 0.008 0.000 1.015 99 K CA 0.370 56.662 56.287 0.008 0.000 0.949 99 K CB 0.653 33.155 32.500 0.003 0.000 0.976 99 K HN 0.654 nan 8.250 nan 0.000 0.472 100 T N 3.606 118.164 114.554 0.007 0.000 2.916 100 T HA 0.475 4.823 4.350 -0.004 0.000 0.298 100 T C -0.805 173.899 174.700 0.006 0.000 1.031 100 T CA -0.628 61.477 62.100 0.008 0.000 0.993 100 T CB 0.711 69.585 68.868 0.010 0.000 1.045 100 T HN 0.412 nan 8.240 nan 0.000 0.454 101 I N 3.497 124.070 120.570 0.005 0.000 2.436 101 I HA 0.455 4.623 4.170 -0.004 0.000 0.289 101 I C -0.824 175.295 176.117 0.004 0.000 1.010 101 I CA -1.031 60.271 61.300 0.004 0.000 1.098 101 I CB 1.754 39.755 38.000 0.002 0.000 1.266 101 I HN 0.365 nan 8.210 nan 0.000 0.434 102 I N 5.338 125.911 120.570 0.005 0.000 2.330 102 I HA 0.403 4.570 4.170 -0.004 0.000 0.289 102 I C 0.435 176.554 176.117 0.004 0.000 1.001 102 I CA -0.490 60.813 61.300 0.005 0.000 1.193 102 I CB 1.436 39.440 38.000 0.006 0.000 1.345 102 I HN 0.549 nan 8.210 nan 0.000 0.461 103 A N 5.087 127.909 122.820 0.003 0.000 2.269 103 A HA 0.638 4.956 4.320 -0.004 0.000 0.302 103 A C 0.223 177.808 177.584 0.002 0.000 1.266 103 A CA -0.206 51.832 52.037 0.001 0.000 0.894 103 A CB 0.714 19.713 19.000 -0.002 0.000 1.147 103 A HN 0.723 nan 8.150 nan 0.000 0.537 104 T N 0.695 115.250 114.554 0.002 0.000 2.773 104 T HA 0.723 5.071 4.350 -0.004 0.000 0.278 104 T C 0.594 175.295 174.700 0.002 0.000 1.011 104 T CA 0.289 62.391 62.100 0.003 0.000 1.014 104 T CB 1.152 70.022 68.868 0.004 0.000 1.293 104 T HN 0.975 nan 8.240 nan 0.000 0.554 105 T N -0.413 114.143 114.554 0.003 0.000 2.824 105 T HA 0.436 4.783 4.350 -0.004 0.000 0.277 105 T C 0.841 175.542 174.700 0.003 0.000 0.975 105 T CA -0.471 61.630 62.100 0.002 0.000 0.966 105 T CB 0.621 69.491 68.868 0.003 0.000 1.054 105 T HN 0.662 nan 8.240 nan 0.000 0.533 106 E N 0.043 120.244 120.200 0.002 0.000 2.481 106 E HA 0.018 4.366 4.350 -0.004 0.000 0.195 106 E C -0.187 176.414 176.600 0.003 0.000 1.047 106 E CA -0.043 56.358 56.400 0.002 0.000 0.867 106 E CB 0.079 29.780 29.700 0.002 0.000 0.858 106 E HN 0.584 nan 8.360 nan 0.000 0.513 107 D N 1.334 121.736 120.400 0.003 0.000 2.423 107 D HA 0.073 4.711 4.640 -0.004 0.000 0.238 107 D C 0.094 176.396 176.300 0.003 0.000 1.142 107 D CA 0.839 54.841 54.000 0.003 0.000 0.884 107 D CB 1.388 42.191 40.800 0.004 0.000 1.199 107 D HN -0.153 nan 8.370 nan 0.000 0.438 108 T N 1.408 115.964 114.554 0.003 0.000 2.843 108 T HA 0.506 4.853 4.350 -0.004 0.000 0.302 108 T C -0.747 173.954 174.700 0.003 0.000 1.232 108 T CA -0.970 61.132 62.100 0.003 0.000 1.009 108 T CB 1.898 70.768 68.868 0.003 0.000 1.254 108 T HN 0.593 nan 8.240 nan 0.000 0.504 109 N N 0.376 119.078 118.700 0.003 0.000 2.710 109 N HA 0.236 4.973 4.740 -0.004 0.000 0.257 109 N C 0.209 175.720 175.510 0.003 0.000 1.327 109 N CA -0.643 52.409 53.050 0.003 0.000 0.861 109 N CB 1.562 40.050 38.487 0.003 0.000 1.532 109 N HN 0.527 nan 8.380 nan 0.000 0.499 110 E N 0.714 120.915 120.200 0.003 0.000 2.097 110 E HA -0.212 4.136 4.350 -0.004 0.000 0.196 110 E C 0.894 177.495 176.600 0.003 0.000 1.000 110 E CA 1.864 58.266 56.400 0.002 0.000 0.804 110 E CB 0.059 29.760 29.700 0.002 0.000 0.740 110 E HN 0.612 nan 8.360 nan 0.000 0.454 111 E N 0.583 120.785 120.200 0.003 0.000 2.106 111 E HA -0.192 4.155 4.350 -0.004 0.000 0.192 111 E C 2.057 178.659 176.600 0.003 0.000 0.984 111 E CA 0.751 57.153 56.400 0.003 0.000 0.806 111 E CB -0.042 29.660 29.700 0.003 0.000 0.750 111 E HN 0.106 nan 8.360 nan 0.000 0.458 112 K N 0.941 121.343 120.400 0.003 0.000 2.057 112 K HA -0.177 4.141 4.320 -0.004 0.000 0.207 112 K C 1.966 178.568 176.600 0.003 0.000 1.049 112 K CA 1.109 57.398 56.287 0.004 0.000 0.931 112 K CB 0.199 32.701 32.500 0.004 0.000 0.714 112 K HN -0.060 nan 8.250 nan 0.000 0.440 113 E N 1.012 121.214 120.200 0.003 0.000 2.110 113 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 113 E C 1.848 178.450 176.600 0.003 0.000 0.988 113 E CA 1.197 57.599 56.400 0.003 0.000 0.804 113 E CB 0.025 29.726 29.700 0.003 0.000 0.745 113 E HN 0.362 nan 8.360 nan 0.000 0.458 114 K N 0.714 121.116 120.400 0.003 0.000 2.057 114 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 114 K C 2.231 178.832 176.600 0.003 0.000 1.050 114 K CA 1.018 57.307 56.287 0.003 0.000 0.935 114 K CB -0.091 32.411 32.500 0.003 0.000 0.715 114 K HN -0.052 nan 8.250 nan 0.000 0.439 115 K N 1.429 121.831 120.400 0.003 0.000 2.097 115 K HA -0.111 4.206 4.320 -0.004 0.000 0.206 115 K C 1.973 178.575 176.600 0.004 0.000 1.049 115 K CA 1.109 57.398 56.287 0.004 0.000 0.933 115 K CB -0.023 32.479 32.500 0.004 0.000 0.717 115 K HN 0.066 nan 8.250 nan 0.000 0.442 116 I N 1.053 121.625 120.570 0.004 0.000 2.286 116 I HA -0.276 3.892 4.170 -0.004 0.000 0.248 116 I C 2.124 178.243 176.117 0.004 0.000 1.115 116 I CA 1.019 62.321 61.300 0.004 0.000 1.392 116 I CB -0.226 37.776 38.000 0.004 0.000 1.065 116 I HN 0.136 nan 8.210 nan 0.000 0.418 117 K N 0.933 121.335 120.400 0.003 0.000 2.057 117 K HA -0.088 4.229 4.320 -0.004 0.000 0.207 117 K C 2.043 178.645 176.600 0.003 0.000 1.049 117 K CA 1.393 57.682 56.287 0.003 0.000 0.931 117 K CB -0.356 32.145 32.500 0.003 0.000 0.714 117 K HN 0.368 nan 8.250 nan 0.000 0.440 118 I N 1.195 121.767 120.570 0.003 0.000 2.226 118 I HA -0.273 3.894 4.170 -0.004 0.000 0.245 118 I C 2.372 178.491 176.117 0.004 0.000 1.100 118 I CA 1.022 62.324 61.300 0.004 0.000 1.374 118 I CB -0.324 37.678 38.000 0.004 0.000 1.057 118 I HN 0.037 nan 8.210 nan 0.000 0.413 119 L N 0.335 121.560 121.223 0.004 0.000 2.046 119 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 119 L C 2.504 179.377 176.870 0.004 0.000 1.077 119 L CA 1.563 56.406 54.840 0.005 0.000 0.747 119 L CB -0.573 41.489 42.059 0.005 0.000 0.896 119 L HN 0.272 nan 8.230 nan 0.000 0.432 120 E N -0.517 119.685 120.200 0.004 0.000 2.150 120 E HA -0.156 4.191 4.350 -0.004 0.000 0.193 120 E C 0.949 177.551 176.600 0.003 0.000 0.985 120 E CA 0.304 56.706 56.400 0.003 0.000 0.814 120 E CB -0.033 29.669 29.700 0.003 0.000 0.752 120 E HN 0.450 nan 8.360 nan 0.000 0.466 124 V N 1.255 121.172 119.914 0.005 0.000 2.481 124 V HA 0.486 4.603 4.120 -0.004 0.000 0.286 124 V C 0.184 176.280 176.094 0.004 0.000 1.042 124 V CA -0.651 61.652 62.300 0.005 0.000 0.928 124 V CB 1.831 33.657 31.823 0.006 0.000 0.986 124 V HN 0.365 nan 8.190 nan 0.000 0.462 125 E N 3.383 123.585 120.200 0.004 0.000 2.249 125 E HA 0.519 4.867 4.350 -0.004 0.000 0.280 125 E C -1.479 175.123 176.600 0.004 0.000 1.016 125 E CA -0.476 55.926 56.400 0.003 0.000 0.830 125 E CB 1.739 31.441 29.700 0.002 0.000 1.081 125 E HN 0.482 nan 8.360 nan 0.000 0.395 126 V N 5.208 125.124 119.914 0.004 0.000 2.409 126 V HA 0.258 4.375 4.120 -0.004 0.000 0.291 126 V C -0.395 175.701 176.094 0.004 0.000 1.020 126 V CA -0.788 61.514 62.300 0.004 0.000 0.848 126 V CB 1.611 33.437 31.823 0.004 0.000 0.990 126 V HN 0.497 nan 8.190 nan 0.000 0.430 127 V N 5.821 125.738 119.914 0.004 0.000 2.370 127 V HA 0.405 4.522 4.120 -0.004 0.000 0.283 127 V C 0.126 176.222 176.094 0.003 0.000 1.023 127 V CA -0.854 61.448 62.300 0.004 0.000 0.857 127 V CB 1.668 33.494 31.823 0.004 0.000 0.985 127 V HN 0.784 nan 8.190 nan 0.000 0.443 128 K N 3.465 123.867 120.400 0.003 0.000 2.211 128 K HA 0.632 4.950 4.320 -0.004 0.000 0.275 128 K C -0.771 175.830 176.600 0.002 0.000 1.024 128 K CA -0.286 56.002 56.287 0.003 0.000 0.887 128 K CB 1.411 33.913 32.500 0.003 0.000 1.084 128 K HN 0.684 nan 8.250 nan 0.000 0.463 129 C N 2.823 122.123 119.300 0.001 0.000 2.982 129 C HA 0.646 5.104 4.460 -0.004 0.000 0.372 129 C C -0.194 174.794 174.990 -0.002 0.000 1.061 129 C CA 0.474 59.492 59.018 -0.000 0.000 1.309 129 C CB -0.539 27.200 27.740 -0.001 0.000 1.766 129 C HN 1.097 nan 8.230 nan 0.000 0.504 130 G N 5.400 114.199 108.800 -0.002 0.000 2.479 130 G HA2 0.187 4.145 3.960 -0.004 0.000 0.686 130 G HA3 0.187 4.145 3.960 -0.004 0.000 0.686 130 G C -1.736 173.163 174.900 -0.000 0.000 1.295 130 G CA -1.012 44.086 45.100 -0.002 0.000 0.922 130 G HN 0.820 nan 8.290 nan 0.000 0.582 131 R N -0.028 120.472 120.500 0.001 0.000 2.621 131 R HA 0.692 5.029 4.340 -0.004 0.000 0.292 131 R C 1.227 177.529 176.300 0.004 0.000 0.969 131 R CA 0.323 56.424 56.100 0.002 0.000 0.887 131 R CB 1.034 31.335 30.300 0.003 0.000 1.180 131 R HN 2.421 nan 8.270 nan 0.000 0.450 132 G N 2.789 111.592 108.800 0.005 0.000 3.548 132 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.224 132 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.224 132 G C -0.019 174.886 174.900 0.008 0.000 1.351 132 G CA 1.186 46.291 45.100 0.007 0.000 0.905 132 G HN 0.643 nan 8.290 nan 0.000 0.561 133 K N -0.567 119.837 120.400 0.007 0.000 2.482 133 K HA 0.755 5.073 4.320 -0.004 0.000 0.257 133 K C -0.439 176.162 176.600 0.000 0.000 0.969 133 K CA -0.873 55.418 56.287 0.007 0.000 0.842 133 K CB 2.407 34.914 32.500 0.012 0.000 1.359 133 K HN 0.334 nan 8.250 nan 0.000 0.441 134 V N 2.033 121.946 119.914 -0.003 0.000 2.585 134 V HA -0.023 4.094 4.120 -0.004 0.000 0.296 134 V C 0.041 176.125 176.094 -0.016 0.000 1.035 134 V CA -0.013 62.282 62.300 -0.008 0.000 1.084 134 V CB 0.806 32.623 31.823 -0.009 0.000 0.953 134 V HN 0.814 nan 8.190 nan 0.000 0.483 135 D N 4.545 124.936 120.400 -0.015 0.000 2.435 135 D HA 0.153 4.791 4.640 -0.004 0.000 0.230 135 D C 1.069 177.352 176.300 -0.027 0.000 1.215 135 D CA 0.017 54.004 54.000 -0.021 0.000 0.947 135 D CB 0.766 41.557 40.800 -0.015 0.000 1.048 135 D HN 0.481 nan 8.370 nan 0.000 0.512 136 L N 3.093 124.291 121.223 -0.042 0.000 2.079 136 L HA -0.211 4.126 4.340 -0.004 0.000 0.210 136 L C 2.402 179.245 176.870 -0.045 0.000 1.081 136 L CA 1.090 55.900 54.840 -0.050 0.000 0.752 136 L CB -0.227 41.785 42.059 -0.077 0.000 0.896 136 L HN 0.308 nan 8.230 nan 0.000 0.433 137 K N 0.309 120.682 120.400 -0.045 0.000 2.002 137 K HA -0.181 4.137 4.320 -0.004 0.000 0.209 137 K C 2.180 178.766 176.600 -0.024 0.000 1.048 137 K CA 1.417 57.681 56.287 -0.039 0.000 0.930 137 K CB -0.093 32.384 32.500 -0.038 0.000 0.714 137 K HN 0.249 nan 8.250 nan 0.000 0.438 138 K N 0.661 121.050 120.400 -0.019 0.000 2.097 138 K HA -0.110 4.207 4.320 -0.004 0.000 0.206 138 K C 1.205 177.805 176.600 -0.001 0.000 1.049 138 K CA 0.371 56.653 56.287 -0.008 0.000 0.933 138 K CB -0.291 32.205 32.500 -0.007 0.000 0.717 138 K HN 0.001 nan 8.250 nan 0.000 0.442 142 I N 1.972 122.577 120.570 0.059 0.000 2.163 142 I HA -0.211 3.957 4.170 -0.004 0.000 0.243 142 I C 2.486 178.635 176.117 0.055 0.000 1.085 142 I CA 1.206 62.535 61.300 0.049 0.000 1.347 142 I CB -0.164 37.852 38.000 0.027 0.000 1.044 142 I HN -0.013 nan 8.210 nan 0.000 0.408 143 L N -0.788 120.470 121.223 0.058 0.000 2.083 143 L HA -0.249 4.089 4.340 -0.004 0.000 0.209 143 L C 2.668 179.571 176.870 0.055 0.000 1.083 143 L CA 1.438 56.305 54.840 0.045 0.000 0.752 143 L CB -0.732 41.352 42.059 0.042 0.000 0.899 143 L HN 0.260 nan 8.230 nan 0.000 0.433 144 Y N 1.216 121.517 120.300 0.002 0.000 2.145 144 Y HA -0.276 4.272 4.550 -0.004 0.000 0.286 144 Y C 2.310 178.213 175.900 0.006 0.000 1.145 144 Y CA 1.700 59.804 58.100 0.007 0.000 1.148 144 Y CB -0.082 38.383 38.460 0.008 0.000 0.981 144 Y HN 0.210 nan 8.280 nan 0.000 0.507 145 D N 0.104 120.574 120.400 0.117 0.000 2.309 145 D HA -0.143 4.495 4.640 -0.004 0.000 0.212 145 D C 1.472 177.747 176.300 -0.041 0.000 0.968 145 D CA 1.200 55.227 54.000 0.045 0.000 0.882 145 D CB -0.157 40.687 40.800 0.074 0.000 0.918 145 D HN 0.449 nan 8.370 nan 0.000 0.503 146 K N -0.550 119.819 120.400 -0.052 0.000 2.444 146 K HA 0.158 4.475 4.320 -0.004 0.000 0.193 146 K C 1.141 177.681 176.600 -0.099 0.000 1.024 146 K CA 0.439 56.692 56.287 -0.056 0.000 1.077 146 K CB 0.743 33.225 32.500 -0.031 0.000 0.833 146 K HN 0.121 nan 8.250 nan 0.000 0.517 147 G N 1.710 110.397 108.800 -0.189 0.000 2.176 147 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.232 147 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.232 147 G C 0.122 174.904 174.900 -0.198 0.000 0.986 147 G CA -0.396 44.572 45.100 -0.221 0.000 0.643 147 G HN 0.234 nan 8.290 nan 0.000 0.522 148 I N 1.068 121.544 120.570 -0.157 0.000 2.294 148 I HA 0.268 4.436 4.170 -0.004 0.000 0.295 148 I C 1.232 177.306 176.117 -0.071 0.000 1.098 148 I CA -0.133 61.119 61.300 -0.080 0.000 1.277 148 I CB 1.019 39.002 38.000 -0.029 0.000 1.434 148 I HN 0.059 nan 8.210 nan 0.000 0.498 149 K N 3.099 123.468 120.400 -0.052 0.000 2.352 149 K HA 0.105 4.423 4.320 -0.004 0.000 0.194 149 K C 0.295 176.979 176.600 0.140 0.000 1.038 149 K CA 0.132 56.450 56.287 0.053 0.000 1.023 149 K CB 0.377 32.889 32.500 0.021 0.000 0.840 149 K HN 0.626 nan 8.250 nan 0.000 0.519 150 S N 0.466 116.226 115.700 0.099 0.000 2.571 150 S HA 0.633 5.101 4.470 -0.004 0.000 0.284 150 S C -0.640 174.014 174.600 0.090 0.000 1.128 150 S CA -0.936 57.350 58.200 0.143 0.000 0.970 150 S CB 1.281 64.557 63.200 0.127 0.000 1.039 150 S HN 0.057 nan 8.310 nan 0.000 0.485 151 I N 2.721 123.342 120.570 0.085 0.000 2.569 151 I HA 0.370 4.538 4.170 -0.004 0.000 0.290 151 I C -1.397 174.735 176.117 0.026 0.000 1.088 151 I CA -0.986 60.337 61.300 0.038 0.000 1.047 151 I CB 2.169 40.178 38.000 0.015 0.000 1.237 151 I HN 0.615 nan 8.210 nan 0.000 0.421 152 L N 7.386 128.618 121.223 0.016 0.000 2.255 152 L HA 0.453 4.791 4.340 -0.004 0.000 0.289 152 L C -0.912 175.955 176.870 -0.005 0.000 1.046 152 L CA -0.295 54.551 54.840 0.011 0.000 0.816 152 L CB 1.071 43.132 42.059 0.002 0.000 1.197 152 L HN 0.506 nan 8.230 nan 0.000 0.427 153 L N 5.015 126.230 121.223 -0.012 0.000 2.260 153 L HA 0.384 4.722 4.340 -0.004 0.000 0.289 153 L C 0.672 177.550 176.870 0.014 0.000 1.057 153 L CA 0.734 55.562 54.840 -0.020 0.000 0.811 153 L CB 0.655 42.673 42.059 -0.067 0.000 1.184 153 L HN 0.768 nan 8.230 nan 0.000 0.429 154 E N 3.993 124.204 120.200 0.019 0.000 2.481 154 E HA 0.309 4.656 4.350 -0.004 0.000 0.198 154 E C 0.906 177.548 176.600 0.070 0.000 1.027 154 E CA 0.340 56.764 56.400 0.041 0.000 0.900 154 E CB 0.359 30.070 29.700 0.018 0.000 0.993 154 E HN 1.027 nan 8.360 nan 0.000 0.482 155 G N 0.935 109.772 108.800 0.061 0.000 2.488 155 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.237 155 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.237 155 G C 0.426 175.361 174.900 0.059 0.000 1.209 155 G CA -0.598 44.548 45.100 0.078 0.000 0.929 155 G HN 0.405 nan 8.290 nan 0.000 0.578 156 G N -1.110 107.735 108.800 0.074 0.000 2.714 156 G HA2 0.578 4.536 3.960 -0.004 0.000 0.197 156 G HA3 0.578 4.536 3.960 -0.004 0.000 0.197 156 G C 1.742 176.712 174.900 0.118 0.000 1.449 156 G CA 1.277 46.441 45.100 0.108 0.000 1.065 156 G HN 1.998 nan 8.290 nan 0.000 0.575 157 G N -0.603 108.275 108.800 0.130 0.000 2.679 157 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.222 157 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.222 157 G C 1.733 176.701 174.900 0.113 0.000 1.164 157 G CA 2.248 47.418 45.100 0.118 0.000 0.769 157 G HN 0.570 nan 8.290 nan 0.000 0.610 158 T N 0.670 115.283 114.554 0.097 0.000 2.812 158 T HA 0.054 4.402 4.350 -0.004 0.000 0.264 158 T C 2.268 177.050 174.700 0.137 0.000 1.042 158 T CA 0.843 63.015 62.100 0.120 0.000 1.140 158 T CB -0.167 68.749 68.868 0.080 0.000 0.870 158 T HN 0.144 nan 8.240 nan 0.000 0.445 159 L N 1.171 122.441 121.223 0.079 0.000 2.056 159 L HA -0.128 4.209 4.340 -0.004 0.000 0.207 159 L C 2.312 179.182 176.870 -0.000 0.000 1.078 159 L CA 1.343 56.201 54.840 0.031 0.000 0.749 159 L CB -0.449 41.617 42.059 0.013 0.000 0.901 159 L HN 0.215 nan 8.230 nan 0.000 0.433 160 N N -0.105 118.616 118.700 0.036 0.000 2.104 160 N HA -0.290 4.447 4.740 -0.004 0.000 0.190 160 N C 1.453 177.007 175.510 0.074 0.000 1.024 160 N CA 1.722 54.769 53.050 -0.005 0.000 0.853 160 N CB -0.560 37.974 38.487 0.077 0.000 1.008 160 N HN 0.589 nan 8.380 nan 0.000 0.424 161 W N 2.532 123.824 121.300 -0.014 0.000 2.333 161 W HA -0.090 4.568 4.660 -0.004 0.000 0.316 161 W C 1.015 177.509 176.519 -0.042 0.000 1.215 161 W CA 1.200 58.523 57.345 -0.037 0.000 1.278 161 W CB -0.750 28.650 29.460 -0.101 0.000 1.154 161 W HN -0.073 nan 8.180 nan 0.000 0.486 165 K N 1.136 121.313 120.400 -0.370 0.000 2.063 165 K HA -0.154 4.164 4.320 -0.004 0.000 0.208 165 K C 0.990 177.488 176.600 -0.171 0.000 1.048 165 K CA 1.946 57.937 56.287 -0.494 0.000 0.928 165 K CB 0.025 31.836 32.500 -1.148 0.000 0.713 165 K HN 0.109 nan 8.250 nan 0.000 0.442 166 E N -0.328 119.760 120.200 -0.186 0.000 2.476 166 E HA 0.040 4.387 4.350 -0.004 0.000 0.191 166 E C 0.505 177.066 176.600 -0.065 0.000 1.064 166 E CA 0.627 56.961 56.400 -0.110 0.000 0.866 166 E CB 0.394 30.020 29.700 -0.123 0.000 0.952 166 E HN 0.564 nan 8.360 nan 0.000 0.492 167 G N 1.914 110.697 108.800 -0.029 0.000 2.323 167 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.292 167 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.292 167 G C 0.663 175.537 174.900 -0.043 0.000 1.040 167 G CA 0.488 45.588 45.100 0.000 0.000 0.942 167 G HN 0.364 nan 8.290 nan 0.000 0.506 168 L N -1.072 120.093 121.223 -0.097 0.000 2.607 168 L HA 0.216 4.553 4.340 -0.004 0.000 0.228 168 L C 0.982 177.751 176.870 -0.168 0.000 1.123 168 L CA -0.090 54.675 54.840 -0.124 0.000 0.890 168 L CB 0.459 42.435 42.059 -0.138 0.000 1.103 168 L HN 0.179 nan 8.230 nan 0.000 0.468 169 V N 0.353 120.153 119.914 -0.191 0.000 2.432 169 V HA 0.103 4.221 4.120 -0.004 0.000 0.275 169 V C 0.480 176.503 176.094 -0.118 0.000 1.043 169 V CA -0.299 61.868 62.300 -0.221 0.000 0.925 169 V CB 1.571 33.159 31.823 -0.390 0.000 0.985 169 V HN 0.154 nan 8.190 nan 0.000 0.466 170 D N 2.830 123.089 120.400 -0.236 0.000 2.269 170 D HA 0.059 4.696 4.640 -0.004 0.000 0.220 170 D C 0.696 176.937 176.300 -0.099 0.000 0.962 170 D CA 0.729 54.575 54.000 -0.256 0.000 0.884 170 D CB 0.850 41.214 40.800 -0.728 0.000 1.023 170 D HN 0.851 nan 8.370 nan 0.000 0.484 171 E N -0.157 119.987 120.200 -0.094 0.000 2.429 171 E HA 0.547 4.894 4.350 -0.004 0.000 0.276 171 E C -1.443 175.257 176.600 0.165 0.000 0.953 171 E CA -0.876 55.585 56.400 0.101 0.000 0.787 171 E CB 2.525 32.327 29.700 0.169 0.000 1.307 171 E HN -0.264 nan 8.360 nan 0.000 0.458 172 V N 1.178 121.252 119.914 0.266 0.000 2.709 172 V HA 0.571 4.688 4.120 -0.004 0.000 0.308 172 V C -0.905 175.373 176.094 0.307 0.000 1.062 172 V CA -0.579 61.909 62.300 0.314 0.000 0.901 172 V CB 1.891 33.958 31.823 0.405 0.000 1.003 172 V HN 0.824 nan 8.190 nan 0.000 0.425 173 S N 2.976 118.807 115.700 0.217 0.000 2.594 173 S HA 0.874 5.341 4.470 -0.004 0.000 0.296 173 S C -1.199 173.456 174.600 0.092 0.000 1.124 173 S CA -0.673 57.624 58.200 0.161 0.000 1.011 173 S CB 1.804 65.081 63.200 0.127 0.000 1.016 173 S HN 0.488 nan 8.310 nan 0.000 0.485 174 V N 3.925 123.884 119.914 0.074 0.000 2.638 174 V HA 0.464 4.581 4.120 -0.004 0.000 0.306 174 V C -1.405 174.687 176.094 -0.003 0.000 1.052 174 V CA -0.788 61.498 62.300 -0.024 0.000 0.885 174 V CB 1.696 33.474 31.823 -0.074 0.000 0.999 174 V HN 0.947 nan 8.190 nan 0.000 0.424 175 Y N 5.876 126.117 120.300 -0.097 0.000 2.335 175 Y HA 0.687 5.234 4.550 -0.004 0.000 0.339 175 Y C -0.368 175.478 175.900 -0.091 0.000 0.987 175 Y CA -0.830 57.218 58.100 -0.086 0.000 1.140 175 Y CB 1.138 39.563 38.460 -0.058 0.000 1.173 175 Y HN 0.550 nan 8.280 nan 0.000 0.486 176 I N 6.898 126.960 120.570 -0.846 0.000 2.330 176 I HA 0.492 4.660 4.170 -0.004 0.000 0.289 176 I C 0.025 175.625 176.117 -0.862 0.000 1.001 176 I CA -0.847 60.069 61.300 -0.640 0.000 1.193 176 I CB 1.120 38.901 38.000 -0.364 0.000 1.345 176 I HN 0.804 nan 8.210 nan 0.000 0.461 177 A N 9.075 131.573 122.820 -0.537 0.000 2.340 177 A HA 0.485 4.803 4.320 -0.004 0.000 0.268 177 A C -2.066 175.402 177.584 -0.193 0.000 1.100 177 A CA -1.307 50.573 52.037 -0.262 0.000 0.803 177 A CB -0.108 18.879 19.000 -0.023 0.000 1.043 177 A HN 0.547 nan 8.150 nan 0.000 0.488 178 P HA 0.153 nan 4.420 nan 0.000 0.225 178 P C -0.931 176.342 177.300 -0.046 0.000 1.768 178 P CA 0.252 63.309 63.100 -0.071 0.000 0.943 178 P CB -0.794 30.889 31.700 -0.028 0.000 1.936 179 K N 0.419 120.766 120.400 -0.089 0.000 2.555 179 K HA 0.651 4.969 4.320 -0.004 0.000 0.279 179 K C -1.363 175.161 176.600 -0.126 0.000 0.986 179 K CA -1.188 55.064 56.287 -0.057 0.000 0.880 179 K CB 1.624 34.133 32.500 0.016 0.000 1.474 179 K HN -0.092 nan 8.250 nan 0.000 0.433 180 I N 1.964 122.528 120.570 -0.011 0.000 2.466 180 I HA 0.296 4.463 4.170 -0.004 0.000 0.289 180 I C 0.106 176.375 176.117 0.253 0.000 1.026 180 I CA -0.720 60.586 61.300 0.009 0.000 1.078 180 I CB 1.534 39.548 38.000 0.024 0.000 1.249 180 I HN 0.683 nan 8.210 nan 0.000 0.429 181 F N 2.971 122.925 119.950 0.006 0.000 2.383 181 F HA 0.293 4.817 4.527 -0.004 0.000 0.287 181 F C 1.654 177.457 175.800 0.005 0.000 1.069 181 F CA 0.430 58.435 58.000 0.009 0.000 1.402 181 F CB 0.328 39.336 39.000 0.013 0.000 1.116 181 F HN 0.686 nan 8.300 nan 0.000 0.549 182 G N 0.405 109.329 108.800 0.207 0.000 2.782 182 G HA2 0.175 4.132 3.960 -0.004 0.000 0.228 182 G HA3 0.175 4.132 3.960 -0.004 0.000 0.228 182 G C -0.067 174.893 174.900 0.099 0.000 1.372 182 G CA -0.470 44.696 45.100 0.109 0.000 0.862 182 G HN 1.196 nan 8.290 nan 0.000 0.547 183 G N -0.943 107.891 108.800 0.056 0.000 3.383 183 G HA2 0.326 4.284 3.960 -0.004 0.000 0.685 183 G HA3 0.326 4.284 3.960 -0.004 0.000 0.685 183 G C 0.651 175.570 174.900 0.031 0.000 1.104 183 G CA 0.681 45.806 45.100 0.040 0.000 0.957 183 G HN 2.016 nan 8.290 nan 0.000 0.461 184 K N 0.720 121.129 120.400 0.015 0.000 2.362 184 K HA -0.012 4.306 4.320 -0.004 0.000 0.200 184 K C 1.393 177.994 176.600 0.002 0.000 1.046 184 K CA 1.604 57.894 56.287 0.004 0.000 0.952 184 K CB 0.351 32.848 32.500 -0.005 0.000 0.753 184 K HN 0.375 nan 8.250 nan 0.000 0.466 185 E N 0.829 121.033 120.200 0.008 0.000 2.472 185 E HA 0.223 4.570 4.350 -0.004 0.000 0.196 185 E C -0.194 176.417 176.600 0.019 0.000 1.033 185 E CA -0.002 56.401 56.400 0.006 0.000 0.886 185 E CB 0.582 30.283 29.700 0.002 0.000 0.944 185 E HN 0.448 nan 8.360 nan 0.000 0.492 186 A N 1.903 124.745 122.820 0.036 0.000 2.462 186 A HA 0.344 4.662 4.320 -0.004 0.000 0.243 186 A C -2.281 175.340 177.584 0.063 0.000 1.076 186 A CA -1.118 50.957 52.037 0.063 0.000 0.773 186 A CB -0.192 18.872 19.000 0.107 0.000 1.010 186 A HN -0.030 nan 8.150 nan 0.000 0.493 187 P HA 0.279 nan 4.420 nan 0.000 0.271 187 P C 0.078 177.432 177.300 0.090 0.000 1.216 187 P CA 0.088 63.231 63.100 0.073 0.000 0.776 187 P CB 0.895 32.644 31.700 0.082 0.000 0.881 188 T N -0.951 113.650 114.554 0.080 0.000 2.927 188 T HA 0.258 4.605 4.350 -0.004 0.000 0.286 188 T C 0.849 175.650 174.700 0.168 0.000 1.040 188 T CA -0.602 61.559 62.100 0.101 0.000 1.010 188 T CB 0.528 69.431 68.868 0.059 0.000 1.177 188 T HN 0.430 nan 8.240 nan 0.000 0.546 189 Y N 1.036 121.359 120.300 0.039 0.000 2.139 189 Y HA 0.026 4.574 4.550 -0.004 0.000 0.282 189 Y C 0.151 176.118 175.900 0.112 0.000 1.179 189 Y CA 0.837 58.978 58.100 0.070 0.000 1.161 189 Y CB 0.121 38.611 38.460 0.050 0.000 0.970 189 Y HN 0.387 nan 8.280 nan 0.000 0.511 190 V N 1.938 121.838 119.914 -0.024 0.000 2.524 190 V HA 0.228 4.346 4.120 -0.004 0.000 0.297 190 V C -0.906 175.167 176.094 -0.036 0.000 1.035 190 V CA -0.965 61.295 62.300 -0.066 0.000 0.867 190 V CB 1.588 33.310 31.823 -0.169 0.000 1.004 190 V HN 0.182 nan 8.190 nan 0.000 0.426 191 D N 2.154 122.546 120.400 -0.014 0.000 3.318 191 D HA 0.619 5.257 4.640 -0.004 0.000 0.210 191 D C 0.982 177.095 176.300 -0.313 0.000 1.157 191 D CA 0.938 54.865 54.000 -0.122 0.000 1.234 191 D CB 0.505 41.269 40.800 -0.061 0.000 1.003 191 D HN 0.878 nan 8.370 nan 0.000 0.316 192 G N 0.687 109.311 108.800 -0.293 0.000 2.601 192 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.261 192 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.261 192 G C 0.816 175.169 174.900 -0.912 0.000 1.289 192 G CA 0.904 45.659 45.100 -0.575 0.000 0.920 192 G HN 0.414 nan 8.290 nan 0.000 0.571 193 E N 0.382 119.800 120.200 -1.303 0.000 2.031 193 E HA 0.333 4.681 4.350 -0.004 0.000 0.193 193 E C 1.571 177.530 176.600 -1.068 0.000 0.994 193 E CA 2.704 58.574 56.400 -0.884 0.000 0.800 193 E CB -0.807 28.646 29.700 -0.412 0.000 0.752 193 E HN 2.489 nan 8.360 nan 0.000 0.447 194 G N -1.327 106.236 108.800 -2.062 0.000 2.692 194 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.686 194 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.686 194 G C -0.544 173.989 174.900 -0.612 0.000 1.243 194 G CA -0.390 43.934 45.100 -1.294 0.000 0.782 194 G HN 0.164 nan 8.290 nan 0.000 0.625 195 F N 1.106 121.052 119.950 -0.008 0.000 2.429 195 F HA 0.401 4.925 4.527 -0.004 0.000 0.348 195 F C 1.905 177.711 175.800 0.010 0.000 1.109 195 F CA -0.213 57.857 58.000 0.116 0.000 1.232 195 F CB 1.356 40.437 39.000 0.136 0.000 1.157 195 F HN 0.518 nan 8.300 nan 0.000 0.564 196 K N 0.080 120.612 120.400 0.220 0.000 2.167 196 K HA 0.007 4.325 4.320 -0.004 0.000 0.203 196 K C 0.595 177.242 176.600 0.079 0.000 1.052 196 K CA 1.063 57.410 56.287 0.100 0.000 0.956 196 K CB -0.007 32.540 32.500 0.078 0.000 0.735 196 K HN 0.747 nan 8.250 nan 0.000 0.451 197 T N -3.602 111.007 114.554 0.091 0.000 2.906 197 T HA 0.253 4.600 4.350 -0.004 0.000 0.295 197 T C 1.044 175.754 174.700 0.018 0.000 1.075 197 T CA -0.990 61.134 62.100 0.040 0.000 1.005 197 T CB 1.840 70.721 68.868 0.020 0.000 1.136 197 T HN -0.230 nan 8.240 nan 0.000 0.498 198 V N 1.204 121.114 119.914 -0.007 0.000 2.515 198 V HA -0.108 4.009 4.120 -0.004 0.000 0.250 198 V C 2.336 178.388 176.094 -0.070 0.000 1.058 198 V CA 1.832 64.112 62.300 -0.034 0.000 1.064 198 V CB -0.767 31.039 31.823 -0.029 0.000 0.675 198 V HN 0.887 nan 8.190 nan 0.000 0.461 199 D N 0.938 121.304 120.400 -0.056 0.000 2.149 199 D HA -0.185 4.453 4.640 -0.004 0.000 0.198 199 D C 1.975 178.204 176.300 -0.118 0.000 0.990 199 D CA 1.772 55.730 54.000 -0.070 0.000 0.839 199 D CB -0.075 40.700 40.800 -0.042 0.000 0.948 199 D HN 0.766 nan 8.370 nan 0.000 0.460 200 E N 0.520 120.636 120.200 -0.139 0.000 2.474 200 E HA 0.052 4.400 4.350 -0.004 0.000 0.195 200 E C 1.115 177.323 176.600 -0.654 0.000 1.039 200 E CA -0.232 56.017 56.400 -0.251 0.000 0.881 200 E CB -0.215 29.422 29.700 -0.104 0.000 0.970 200 E HN 0.240 nan 8.360 nan 0.000 0.486 201 C N 0.076 119.048 119.300 -0.546 0.000 2.563 201 C HA 0.452 4.910 4.460 -0.004 0.000 0.358 201 C C 0.895 175.514 174.990 -0.618 0.000 1.336 201 C CA -1.040 57.517 59.018 -0.769 0.000 2.454 201 C CB 0.623 28.240 27.740 -0.205 0.000 2.448 201 C HN 0.102 nan 8.230 nan 0.000 0.670 202 V N 3.159 122.794 119.914 -0.465 0.000 2.555 202 V HA 0.275 4.392 4.120 -0.004 0.000 0.286 202 V C 0.298 176.275 176.094 -0.195 0.000 1.044 202 V CA 0.448 62.590 62.300 -0.263 0.000 1.026 202 V CB 0.603 32.309 31.823 -0.195 0.000 0.981 202 V HN 0.873 nan 8.190 nan 0.000 0.480 203 K N 4.828 125.147 120.400 -0.135 0.000 2.138 203 K HA 0.784 5.102 4.320 -0.004 0.000 0.263 203 K C -0.779 175.793 176.600 -0.047 0.000 0.965 203 K CA -0.157 56.077 56.287 -0.089 0.000 0.868 203 K CB 1.352 33.816 32.500 -0.061 0.000 1.083 203 K HN 0.506 nan 8.250 nan 0.000 0.443 204 L N 0.373 121.577 121.223 -0.031 0.000 2.277 204 L HA 0.576 4.913 4.340 -0.004 0.000 0.254 204 L C -0.691 176.278 176.870 0.165 0.000 1.044 204 L CA -0.984 53.888 54.840 0.053 0.000 0.842 204 L CB 2.047 44.059 42.059 -0.080 0.000 1.422 204 L HN 0.542 nan 8.230 nan 0.000 0.422 205 E N 1.188 121.562 120.200 0.290 0.000 2.244 205 E HA 0.303 4.651 4.350 -0.004 0.000 0.260 205 E C -1.426 175.359 176.600 0.309 0.000 0.884 205 E CA -0.616 55.937 56.400 0.254 0.000 0.777 205 E CB 1.942 31.733 29.700 0.152 0.000 1.197 205 E HN 0.543 nan 8.360 nan 0.000 0.416 206 L N 5.868 127.230 121.223 0.232 0.000 2.600 206 L HA 0.078 4.415 4.340 -0.004 0.000 0.278 206 L C 0.855 177.696 176.870 -0.049 0.000 1.139 206 L CA 0.074 54.830 54.840 -0.140 0.000 0.933 206 L CB 0.246 42.254 42.059 -0.085 0.000 1.266 206 L HN 0.604 nan 8.230 nan 0.000 0.471 207 K N 2.801 123.151 120.400 -0.083 0.000 2.166 207 K HA 0.119 4.436 4.320 -0.004 0.000 0.201 207 K C 0.328 176.926 176.600 -0.003 0.000 1.052 207 K CA 0.469 56.755 56.287 -0.001 0.000 0.969 207 K CB 0.084 32.602 32.500 0.030 0.000 0.761 207 K HN 0.564 nan 8.250 nan 0.000 0.459 208 N N -1.133 117.559 118.700 -0.013 0.000 2.823 208 N HA 0.364 5.101 4.740 -0.004 0.000 0.251 208 N C -1.914 173.660 175.510 0.107 0.000 1.392 208 N CA -0.764 52.282 53.050 -0.007 0.000 0.864 208 N CB 1.227 39.729 38.487 0.025 0.000 1.481 208 N HN -0.088 nan 8.380 nan 0.000 0.508 209 F N -0.688 119.284 119.950 0.038 0.000 2.725 209 F HA 0.703 5.228 4.527 -0.003 0.000 0.309 209 F C -1.938 173.927 175.800 0.108 0.000 1.132 209 F CA -1.074 56.876 58.000 -0.085 0.000 0.957 209 F CB 0.727 39.635 39.000 -0.155 0.000 1.286 209 F HN 0.472 nan 8.300 nan 0.000 0.440 210 Y N -0.656 119.741 120.300 0.163 0.000 2.638 210 Y HA 0.599 5.147 4.550 -0.003 0.000 0.334 210 Y C -1.272 174.694 175.900 0.111 0.000 1.182 210 Y CA -2.138 56.013 58.100 0.085 0.000 1.102 210 Y CB 0.914 39.368 38.460 -0.010 0.000 1.343 210 Y HN 0.905 nan 8.280 nan 0.000 0.463 211 R N 2.043 122.676 120.500 0.222 0.000 2.641 211 R HA 0.647 4.984 4.340 -0.004 0.000 0.269 211 R C -1.500 174.941 176.300 0.235 0.000 1.074 211 R CA -0.692 55.500 56.100 0.152 0.000 1.133 211 R CB 1.140 31.512 30.300 0.121 0.000 1.029 211 R HN 0.733 nan 8.270 nan 0.000 0.488 212 L N 1.076 122.427 121.223 0.213 0.000 2.482 212 L HA 0.407 4.745 4.340 -0.004 0.000 0.269 212 L C 0.287 177.290 176.870 0.220 0.000 0.967 212 L CA 0.862 55.845 54.840 0.240 0.000 0.851 212 L CB 1.624 43.847 42.059 0.274 0.000 1.242 212 L HN 1.041 nan 8.230 nan 0.000 0.404 213 G N 4.133 113.017 108.800 0.141 0.000 2.566 213 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.280 213 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.280 213 G C 0.498 175.476 174.900 0.130 0.000 1.225 213 G CA 0.596 45.765 45.100 0.115 0.000 0.966 213 G HN 1.057 nan 8.290 nan 0.000 0.560 214 E N 0.737 121.020 120.200 0.138 0.000 2.502 214 E HA 0.385 4.732 4.350 -0.004 0.000 0.194 214 E C 1.314 177.973 176.600 0.098 0.000 1.062 214 E CA 0.719 57.182 56.400 0.105 0.000 0.867 214 E CB 0.102 29.855 29.700 0.089 0.000 0.888 214 E HN 0.900 nan 8.360 nan 0.000 0.510 215 G N 1.146 110.049 108.800 0.173 0.000 2.890 215 G HA2 0.619 4.577 3.960 -0.004 0.000 0.189 215 G HA3 0.619 4.577 3.960 -0.004 0.000 0.189 215 G C -0.973 173.900 174.900 -0.045 0.000 1.342 215 G CA -0.749 44.336 45.100 -0.026 0.000 1.026 215 G HN 0.192 nan 8.290 nan 0.000 0.579 216 I N -1.121 119.291 120.570 -0.263 0.000 2.827 216 I HA 0.558 4.726 4.170 -0.004 0.000 0.298 216 I C -1.383 174.590 176.117 -0.241 0.000 1.235 216 I CA -0.877 60.323 61.300 -0.167 0.000 1.021 216 I CB 2.322 40.239 38.000 -0.138 0.000 1.259 216 I HN 0.280 nan 8.210 nan 0.000 0.427 217 V N 7.168 126.909 119.914 -0.289 0.000 2.459 217 V HA 0.508 4.625 4.120 -0.004 0.000 0.295 217 V C -0.323 175.578 176.094 -0.322 0.000 1.029 217 V CA -0.522 61.579 62.300 -0.332 0.000 0.874 217 V CB 1.596 33.069 31.823 -0.584 0.000 0.985 217 V HN 0.469 nan 8.190 nan 0.000 0.438 218 L N 4.456 125.589 121.223 -0.151 0.000 2.362 218 L HA 0.639 4.977 4.340 -0.004 0.000 0.275 218 L C -0.340 176.465 176.870 -0.110 0.000 0.998 218 L CA -0.495 54.263 54.840 -0.138 0.000 0.820 218 L CB 2.132 44.173 42.059 -0.031 0.000 1.270 218 L HN 0.619 nan 8.230 nan 0.000 0.415 219 E N 3.113 123.177 120.200 -0.226 0.000 2.165 219 E HA 0.576 4.924 4.350 -0.004 0.000 0.266 219 E C -1.493 174.956 176.600 -0.251 0.000 0.889 219 E CA -0.406 55.948 56.400 -0.076 0.000 0.756 219 E CB 2.071 31.796 29.700 0.042 0.000 1.131 219 E HN 0.247 nan 8.360 nan 0.000 0.411 220 F N 1.301 121.319 119.950 0.113 0.000 2.579 220 F HA 0.469 4.993 4.527 -0.004 0.000 0.324 220 F C 0.196 176.066 175.800 0.115 0.000 1.058 220 F CA -1.017 57.048 58.000 0.109 0.000 0.944 220 F CB 1.756 40.815 39.000 0.099 0.000 1.245 220 F HN 0.114 nan 8.300 nan 0.000 0.477 221 K N 1.188 121.777 120.400 0.314 0.000 2.270 221 K HA 0.668 4.986 4.320 -0.004 0.000 0.255 221 K C -1.570 175.148 176.600 0.198 0.000 0.936 221 K CA -0.619 55.798 56.287 0.218 0.000 0.809 221 K CB 1.874 34.474 32.500 0.167 0.000 1.131 221 K HN 0.491 nan 8.250 nan 0.000 0.427 222 V N 4.640 124.647 119.914 0.155 0.000 2.461 222 V HA 0.156 4.273 4.120 -0.004 0.000 0.275 222 V C 0.001 176.146 176.094 0.085 0.000 1.047 222 V CA -0.414 61.958 62.300 0.121 0.000 0.955 222 V CB 1.025 32.927 31.823 0.131 0.000 0.988 222 V HN 0.683 nan 8.190 nan 0.000 0.471 223 K N 4.811 125.247 120.400 0.061 0.000 2.219 223 K HA 0.401 4.719 4.320 -0.004 0.000 0.280 223 K C 0.464 177.076 176.600 0.019 0.000 1.104 223 K CA -0.184 56.127 56.287 0.041 0.000 0.925 223 K CB 0.622 33.140 32.500 0.030 0.000 1.261 223 K HN 0.764 nan 8.250 nan 0.000 0.445 224 K N 0.000 120.414 120.400 0.023 0.000 2.780 224 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 224 K CA 0.000 56.292 56.287 0.009 0.000 0.838 224 K CB 0.000 32.508 32.500 0.013 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543