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 2oqm_1_A DATA FIRST_RESID -8 DATA SEQUENCE HHENLYFQGX LYDLTVVQFS KXLKNLNAIF DKAEAFAELK KVDXDVLLNS DATA SEQUENCE RLAADQFNLI RQVQIACDTA KVGVARLTGQ LETAPKHDDS ETTLAELRQR DATA SEQUENCE IASVLTYLEG FSEADFANAA TIQISQPRWQ GKYLTGYEFA IEHAIPNLYF DATA SEQUENCE HITTAYGILR HNGVEVGKKD YLGAXPYKAP 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 -8 H HA 0.000 nan 4.556 nan 0.000 0.296 -8 H C 0.000 175.353 175.328 0.042 0.000 0.993 -8 H CA 0.000 55.995 56.048 -0.089 0.000 1.023 -8 H CB 0.000 nan 29.762 nan 0.000 1.292 -7 H N 0.078 119.222 119.070 0.123 0.000 2.899 -7 H HA -0.250 4.315 4.556 0.015 0.000 0.282 -7 H C 1.891 177.382 175.328 0.271 0.000 1.198 -7 H CA 1.265 57.427 56.048 0.189 0.000 1.140 -7 H CB -1.366 28.549 29.762 0.255 0.000 1.317 -7 H HN 0.923 nan 8.280 nan 0.000 0.375 -6 E N -0.623 119.738 120.200 0.269 0.000 2.118 -6 E HA -0.265 4.083 4.350 -0.004 0.000 0.195 -6 E C 2.226 179.078 176.600 0.421 0.000 0.992 -6 E CA 1.335 57.916 56.400 0.303 0.000 0.804 -6 E CB -0.465 29.408 29.700 0.287 0.000 0.741 -6 E HN 0.757 nan 8.360 nan 0.000 0.458 -5 N N 1.719 120.613 118.700 0.322 0.000 2.104 -5 N HA -0.168 4.570 4.740 -0.004 0.000 0.190 -5 N C 1.976 177.628 175.510 0.237 0.000 1.024 -5 N CA 1.622 54.838 53.050 0.277 0.000 0.853 -5 N CB -0.789 37.800 38.487 0.170 0.000 1.008 -5 N HN 0.170 nan 8.380 nan 0.000 0.424 -4 L N -0.696 120.633 121.223 0.177 0.000 2.046 -4 L HA 0.030 4.367 4.340 -0.004 0.000 0.208 -4 L C 2.139 178.965 176.870 -0.074 0.000 1.077 -4 L CA 1.605 56.451 54.840 0.010 0.000 0.747 -4 L CB -0.530 41.475 42.059 -0.091 0.000 0.896 -4 L HN 0.577 nan 8.230 nan 0.000 0.432 -3 Y N -2.186 118.137 120.300 0.038 0.000 2.220 -3 Y HA -0.181 4.363 4.550 -0.011 0.000 0.291 -3 Y C 2.218 178.094 175.900 -0.041 0.000 1.129 -3 Y CA 1.601 59.667 58.100 -0.056 0.000 1.161 -3 Y CB -0.568 37.794 38.460 -0.164 0.000 0.997 -3 Y HN 0.061 nan 8.280 nan 0.000 0.522 -2 F N 0.736 120.808 119.950 0.204 0.000 2.134 -2 F HA -0.262 4.258 4.527 -0.012 0.000 0.299 -2 F C 2.641 178.532 175.800 0.153 0.000 1.097 -2 F CA 1.857 59.955 58.000 0.163 0.000 1.264 -2 F CB -0.844 38.229 39.000 0.123 0.000 1.001 -2 F HN 0.186 nan 8.300 nan 0.000 0.479 -1 Q N 0.364 120.356 119.800 0.321 0.000 2.079 -1 Q HA 0.034 4.372 4.340 -0.004 0.000 0.200 -1 Q C 1.676 177.737 176.000 0.102 0.000 0.974 -1 Q CA 1.095 57.046 55.803 0.247 0.000 0.840 -1 Q CB -0.964 27.905 28.738 0.219 0.000 0.898 -1 Q HN 0.272 nan 8.270 nan 0.000 0.430 3 Y N 2.203 121.950 120.300 -0.921 0.000 2.128 3 Y HA -0.266 4.283 4.550 -0.003 0.000 0.284 3 Y C 2.103 177.686 175.900 -0.528 0.000 1.154 3 Y CA 2.489 59.946 58.100 -1.070 0.000 1.149 3 Y CB 0.033 38.085 38.460 -0.680 0.000 0.976 3 Y HN 0.195 nan 8.280 nan 0.000 0.505 4 D N 0.020 120.243 120.400 -0.294 0.000 2.144 4 D HA -0.159 4.479 4.640 -0.004 0.000 0.199 4 D C 2.238 178.350 176.300 -0.314 0.000 0.984 4 D CA 1.441 55.288 54.000 -0.254 0.000 0.834 4 D CB -0.344 40.405 40.800 -0.085 0.000 0.955 4 D HN 0.412 nan 8.370 nan 0.000 0.465 5 L N 0.320 121.354 121.223 -0.315 0.000 2.217 5 L HA -0.080 4.258 4.340 -0.004 0.000 0.211 5 L C 2.320 178.775 176.870 -0.691 0.000 1.107 5 L CA 1.303 55.946 54.840 -0.329 0.000 0.783 5 L CB -0.250 41.680 42.059 -0.215 0.000 0.919 5 L HN 0.185 nan 8.230 nan 0.000 0.442 6 T N -5.175 108.886 114.554 -0.822 0.000 3.499 6 T HA 0.045 4.393 4.350 -0.004 0.000 0.227 6 T C 1.680 175.895 174.700 -0.808 0.000 0.946 6 T CA 0.421 61.751 62.100 -1.282 0.000 1.368 6 T CB -0.601 67.874 68.868 -0.654 0.000 1.227 6 T HN -0.136 nan 8.240 nan 0.000 0.398 7 V N 2.129 121.682 119.914 -0.602 0.000 2.252 7 V HA -0.165 3.953 4.120 -0.004 0.000 0.249 7 V C 2.926 178.780 176.094 -0.401 0.000 1.056 7 V CA 2.093 64.111 62.300 -0.470 0.000 1.022 7 V CB -0.831 30.581 31.823 -0.685 0.000 0.641 7 V HN 0.457 nan 8.190 nan 0.000 0.445 8 V N -0.726 118.864 119.914 -0.540 0.000 2.273 8 V HA -0.219 3.899 4.120 -0.004 0.000 0.242 8 V C 2.334 178.326 176.094 -0.169 0.000 1.035 8 V CA 2.069 64.181 62.300 -0.315 0.000 1.013 8 V CB -0.653 30.990 31.823 -0.300 0.000 0.652 8 V HN 0.536 nan 8.190 nan 0.000 0.452 9 Q N -0.322 119.364 119.800 -0.189 0.000 2.172 9 Q HA -0.114 4.224 4.340 -0.004 0.000 0.200 9 Q C 1.862 177.914 176.000 0.087 0.000 0.964 9 Q CA 1.825 57.596 55.803 -0.053 0.000 0.855 9 Q CB -0.303 28.416 28.738 -0.032 0.000 0.918 9 Q HN 0.510 nan 8.270 nan 0.000 0.444 10 F N -0.166 119.710 119.950 -0.124 0.000 2.186 10 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 10 F C 2.401 178.146 175.800 -0.093 0.000 1.090 10 F CA 1.030 58.951 58.000 -0.132 0.000 1.307 10 F CB -1.023 37.907 39.000 -0.116 0.000 1.019 10 F HN 0.032 nan 8.300 nan 0.000 0.489 11 S N -0.448 115.321 115.700 0.115 0.000 2.368 11 S HA -0.164 4.304 4.470 -0.004 0.000 0.225 11 S C 1.319 175.939 174.600 0.034 0.000 1.030 11 S CA 0.679 58.914 58.200 0.058 0.000 0.999 11 S CB -0.224 62.992 63.200 0.027 0.000 0.844 11 S HN 0.251 nan 8.310 nan 0.000 0.459 15 K N 0.974 121.393 120.400 0.032 0.000 2.063 15 K HA -0.085 4.233 4.320 -0.004 0.000 0.208 15 K C 1.453 178.083 176.600 0.051 0.000 1.048 15 K CA 1.800 58.111 56.287 0.040 0.000 0.928 15 K CB -0.110 32.408 32.500 0.031 0.000 0.713 15 K HN 0.263 nan 8.250 nan 0.000 0.442 16 N N 1.245 119.968 118.700 0.037 0.000 2.166 16 N HA -0.157 4.580 4.740 -0.004 0.000 0.186 16 N C 1.694 177.260 175.510 0.093 0.000 1.019 16 N CA 0.779 53.858 53.050 0.047 0.000 0.856 16 N CB -0.303 38.184 38.487 -0.001 0.000 0.993 16 N HN 0.054 nan 8.380 nan 0.000 0.426 17 L N 1.299 122.585 121.223 0.105 0.000 2.083 17 L HA -0.072 4.265 4.340 -0.004 0.000 0.209 17 L C 1.681 178.713 176.870 0.270 0.000 1.083 17 L CA 1.564 56.514 54.840 0.183 0.000 0.752 17 L CB -0.919 41.243 42.059 0.172 0.000 0.899 17 L HN 0.067 nan 8.230 nan 0.000 0.433 18 N N -0.531 118.279 118.700 0.185 0.000 2.120 18 N HA -0.137 4.601 4.740 -0.004 0.000 0.188 18 N C 1.818 177.436 175.510 0.180 0.000 1.024 18 N CA 1.442 54.601 53.050 0.182 0.000 0.852 18 N CB -0.222 38.321 38.487 0.093 0.000 1.003 18 N HN 0.496 nan 8.380 nan 0.000 0.424 19 A N 0.370 123.266 122.820 0.126 0.000 1.933 19 A HA -0.079 4.239 4.320 -0.004 0.000 0.218 19 A C 2.199 179.832 177.584 0.082 0.000 1.175 19 A CA 0.963 53.057 52.037 0.096 0.000 0.628 19 A CB -0.722 18.324 19.000 0.076 0.000 0.814 19 A HN 0.340 nan 8.150 nan 0.000 0.444 20 I N -1.842 118.774 120.570 0.076 0.000 2.208 20 I HA -0.280 3.887 4.170 -0.004 0.000 0.245 20 I C 2.132 178.166 176.117 -0.139 0.000 1.097 20 I CA 1.470 62.748 61.300 -0.037 0.000 1.363 20 I CB -0.320 37.654 38.000 -0.043 0.000 1.051 20 I HN 0.314 nan 8.210 nan 0.000 0.413 21 F N 0.857 120.821 119.950 0.022 0.000 2.367 21 F HA -0.148 4.376 4.527 -0.004 0.000 0.298 21 F C 2.118 177.931 175.800 0.022 0.000 1.094 21 F CA 1.030 59.039 58.000 0.016 0.000 1.409 21 F CB -0.412 38.598 39.000 0.017 0.000 1.064 21 F HN 0.090 nan 8.300 nan 0.000 0.528 22 D N 0.351 120.850 120.400 0.166 0.000 2.117 22 D HA -0.155 4.482 4.640 -0.004 0.000 0.197 22 D C 2.100 178.443 176.300 0.072 0.000 0.987 22 D CA 1.142 55.207 54.000 0.108 0.000 0.829 22 D CB -0.288 40.561 40.800 0.082 0.000 0.961 22 D HN 0.250 nan 8.370 nan 0.000 0.460 23 K N 0.702 121.121 120.400 0.032 0.000 2.097 23 K HA -0.014 4.304 4.320 -0.004 0.000 0.205 23 K C 2.160 178.774 176.600 0.022 0.000 1.050 23 K CA 0.967 57.259 56.287 0.009 0.000 0.938 23 K CB -0.104 32.369 32.500 -0.044 0.000 0.718 23 K HN 0.039 nan 8.250 nan 0.000 0.442 24 A N 2.067 124.872 122.820 -0.025 0.000 1.908 24 A HA -0.212 4.105 4.320 -0.004 0.000 0.218 24 A C 1.982 179.660 177.584 0.157 0.000 1.181 24 A CA 1.517 53.564 52.037 0.017 0.000 0.627 24 A CB -0.383 18.573 19.000 -0.073 0.000 0.818 24 A HN 0.328 nan 8.150 nan 0.000 0.445 25 E N -0.257 120.030 120.200 0.145 0.000 2.077 25 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 25 E C 2.366 179.029 176.600 0.105 0.000 0.989 25 E CA 0.927 57.404 56.400 0.127 0.000 0.800 25 E CB -0.321 29.443 29.700 0.106 0.000 0.746 25 E HN 0.625 nan 8.360 nan 0.000 0.452 26 A N 1.370 124.250 122.820 0.100 0.000 1.883 26 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 26 A C 2.018 179.662 177.584 0.101 0.000 1.186 26 A CA 1.363 53.448 52.037 0.081 0.000 0.624 26 A CB -0.868 18.174 19.000 0.070 0.000 0.822 26 A HN 0.349 nan 8.150 nan 0.000 0.444 27 F N 1.083 121.024 119.950 -0.016 0.000 2.095 27 F HA -0.146 4.379 4.527 -0.004 0.000 0.298 27 F C 2.485 178.276 175.800 -0.015 0.000 1.104 27 F CA 1.508 59.493 58.000 -0.024 0.000 1.232 27 F CB -0.458 38.517 39.000 -0.043 0.000 0.987 27 F HN 0.246 nan 8.300 nan 0.000 0.475 28 A N -0.319 122.538 122.820 0.062 0.000 1.902 28 A HA -0.197 4.120 4.320 -0.004 0.000 0.217 28 A C 2.063 179.583 177.584 -0.107 0.000 1.181 28 A CA 1.786 53.798 52.037 -0.041 0.000 0.623 28 A CB -0.904 18.156 19.000 0.100 0.000 0.818 28 A HN 0.502 nan 8.150 nan 0.000 0.443 29 E N -0.136 120.033 120.200 -0.052 0.000 2.028 29 E HA -0.149 4.199 4.350 -0.004 0.000 0.191 29 E C 1.808 178.351 176.600 -0.094 0.000 0.988 29 E CA 1.338 57.706 56.400 -0.052 0.000 0.799 29 E CB -0.489 29.203 29.700 -0.015 0.000 0.755 29 E HN 0.373 nan 8.360 nan 0.000 0.447 30 L N 0.575 121.729 121.223 -0.115 0.000 2.046 30 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 30 L C 1.608 178.359 176.870 -0.198 0.000 1.077 30 L CA 1.823 56.586 54.840 -0.129 0.000 0.747 30 L CB -0.184 41.812 42.059 -0.104 0.000 0.896 30 L HN -0.014 nan 8.230 nan 0.000 0.432 31 K N -0.063 120.123 120.400 -0.356 0.000 2.404 31 K HA 0.072 4.390 4.320 -0.004 0.000 0.194 31 K C -0.026 176.417 176.600 -0.261 0.000 1.023 31 K CA -0.094 55.960 56.287 -0.389 0.000 1.094 31 K CB 0.210 32.242 32.500 -0.779 0.000 0.841 31 K HN 0.191 nan 8.250 nan 0.000 0.523 32 K N 0.490 120.773 120.400 -0.195 0.000 3.156 32 K HA -0.141 4.177 4.320 -0.004 0.000 0.266 32 K C -0.371 176.164 176.600 -0.109 0.000 0.966 32 K CA 0.344 56.560 56.287 -0.118 0.000 0.719 32 K CB -2.616 29.835 32.500 -0.083 0.000 1.333 32 K HN -0.026 nan 8.250 nan 0.000 0.468 33 V N 0.791 120.622 119.914 -0.138 0.000 2.539 33 V HA 0.172 4.290 4.120 -0.004 0.000 0.292 33 V C 1.017 177.108 176.094 -0.004 0.000 1.045 33 V CA -0.826 61.435 62.300 -0.065 0.000 0.945 33 V CB 1.963 33.749 31.823 -0.062 0.000 0.993 33 V HN 0.318 nan 8.190 nan 0.000 0.464 37 V N 2.004 121.957 119.914 0.065 0.000 2.295 37 V HA -0.163 3.955 4.120 -0.004 0.000 0.246 37 V C 2.668 178.809 176.094 0.079 0.000 1.049 37 V CA 1.507 63.847 62.300 0.067 0.000 1.024 37 V CB -0.478 31.384 31.823 0.065 0.000 0.648 37 V HN 0.176 nan 8.190 nan 0.000 0.447 38 L N -0.722 120.559 121.223 0.097 0.000 2.017 38 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 38 L C 2.425 179.360 176.870 0.108 0.000 1.073 38 L CA 1.557 56.455 54.840 0.096 0.000 0.745 38 L CB -0.625 41.499 42.059 0.110 0.000 0.894 38 L HN 0.281 nan 8.230 nan 0.000 0.432 39 L N -0.229 121.067 121.223 0.122 0.000 2.131 39 L HA -0.191 4.146 4.340 -0.004 0.000 0.210 39 L C 1.753 178.680 176.870 0.095 0.000 1.092 39 L CA 1.030 55.943 54.840 0.122 0.000 0.759 39 L CB -0.455 41.658 42.059 0.089 0.000 0.903 39 L HN 0.411 nan 8.230 nan 0.000 0.435 40 N N -0.873 117.876 118.700 0.081 0.000 2.270 40 N HA 0.067 4.804 4.740 -0.004 0.000 0.198 40 N C 0.293 175.849 175.510 0.078 0.000 1.117 40 N CA 0.011 53.106 53.050 0.075 0.000 0.845 40 N CB 0.592 39.116 38.487 0.061 0.000 0.980 40 N HN 0.143 nan 8.380 nan 0.000 0.486 41 S N 0.915 116.665 115.700 0.082 0.000 2.632 41 S HA 0.464 4.931 4.470 -0.004 0.000 0.267 41 S C 0.551 175.202 174.600 0.084 0.000 1.276 41 S CA -0.462 57.787 58.200 0.082 0.000 0.998 41 S CB 1.285 64.534 63.200 0.082 0.000 0.953 41 S HN 0.393 nan 8.310 nan 0.000 0.547 42 R N -0.078 120.468 120.500 0.076 0.000 2.716 42 R HA 0.407 4.745 4.340 -0.004 0.000 0.271 42 R C -0.734 175.574 176.300 0.013 0.000 1.028 42 R CA -0.878 55.257 56.100 0.058 0.000 0.883 42 R CB 0.239 30.578 30.300 0.065 0.000 1.250 42 R HN 0.494 nan 8.270 nan 0.000 0.465 43 L N -0.048 121.156 121.223 -0.031 0.000 2.477 43 L HA 0.411 4.748 4.340 -0.004 0.000 0.220 43 L C 0.505 177.320 176.870 -0.091 0.000 1.106 43 L CA 0.671 55.436 54.840 -0.124 0.000 0.851 43 L CB 0.393 42.368 42.059 -0.139 0.000 0.994 43 L HN 0.796 nan 8.230 nan 0.000 0.462 44 A N -1.464 121.334 122.820 -0.037 0.000 2.604 44 A HA 0.674 4.992 4.320 -0.004 0.000 0.295 44 A C 0.432 178.009 177.584 -0.012 0.000 1.067 44 A CA 0.041 52.062 52.037 -0.027 0.000 0.683 44 A CB 0.960 19.943 19.000 -0.029 0.000 1.281 44 A HN -0.036 nan 8.150 nan 0.000 0.407 45 A N 0.618 123.432 122.820 -0.010 0.000 1.972 45 A HA -0.031 4.287 4.320 -0.004 0.000 0.219 45 A C 1.089 178.663 177.584 -0.018 0.000 1.169 45 A CA 2.273 54.308 52.037 -0.004 0.000 0.635 45 A CB -0.445 18.554 19.000 -0.002 0.000 0.810 45 A HN 1.002 nan 8.150 nan 0.000 0.446 46 D N -1.356 119.022 120.400 -0.037 0.000 2.427 46 D HA 0.122 4.760 4.640 -0.004 0.000 0.224 46 D C 0.404 176.630 176.300 -0.124 0.000 1.157 46 D CA -0.168 53.788 54.000 -0.073 0.000 0.828 46 D CB -0.426 40.334 40.800 -0.066 0.000 0.974 46 D HN 0.518 nan 8.370 nan 0.000 0.498 47 Q N -0.077 119.673 119.800 -0.083 0.000 2.274 47 Q HA 0.351 4.689 4.340 -0.004 0.000 0.260 47 Q C -0.790 175.204 176.000 -0.011 0.000 0.974 47 Q CA -0.890 54.864 55.803 -0.081 0.000 0.876 47 Q CB 1.066 29.811 28.738 0.011 0.000 1.297 47 Q HN -0.087 nan 8.270 nan 0.000 0.446 48 F N 2.957 122.963 119.950 0.094 0.000 2.629 48 F HA -0.057 4.467 4.527 -0.004 0.000 0.369 48 F C 1.095 176.945 175.800 0.082 0.000 1.125 48 F CA 0.134 58.187 58.000 0.088 0.000 1.330 48 F CB 0.003 39.070 39.000 0.112 0.000 1.071 48 F HN 0.626 nan 8.300 nan 0.000 0.595 49 N N 2.205 121.075 118.700 0.283 0.000 2.322 49 N HA 0.073 4.811 4.740 -0.004 0.000 0.270 49 N C 0.826 176.431 175.510 0.157 0.000 1.286 49 N CA -0.533 52.621 53.050 0.174 0.000 0.948 49 N CB -0.027 38.539 38.487 0.132 0.000 1.164 49 N HN 0.512 nan 8.380 nan 0.000 0.551 50 L N -0.162 121.141 121.223 0.133 0.000 2.046 50 L HA 0.073 4.411 4.340 -0.004 0.000 0.208 50 L C 2.017 178.971 176.870 0.140 0.000 1.077 50 L CA 1.417 56.348 54.840 0.151 0.000 0.747 50 L CB -0.777 41.382 42.059 0.166 0.000 0.896 50 L HN 0.689 nan 8.230 nan 0.000 0.432 51 I N -0.743 119.882 120.570 0.093 0.000 2.151 51 I HA -0.321 3.846 4.170 -0.004 0.000 0.243 51 I C 2.547 178.655 176.117 -0.014 0.000 1.080 51 I CA 1.092 62.407 61.300 0.025 0.000 1.339 51 I CB -0.399 37.606 38.000 0.008 0.000 1.039 51 I HN 0.262 nan 8.210 nan 0.000 0.409 52 R N 0.386 120.881 120.500 -0.010 0.000 2.075 52 R HA -0.111 4.227 4.340 -0.004 0.000 0.232 52 R C 2.212 178.445 176.300 -0.112 0.000 1.126 52 R CA 0.991 57.017 56.100 -0.124 0.000 0.963 52 R CB -0.654 29.535 30.300 -0.186 0.000 0.858 52 R HN 0.465 nan 8.270 nan 0.000 0.435 53 Q N 0.399 120.228 119.800 0.048 0.000 2.096 53 Q HA -0.095 4.243 4.340 -0.004 0.000 0.204 53 Q C 2.294 178.323 176.000 0.048 0.000 0.982 53 Q CA 1.256 57.134 55.803 0.125 0.000 0.850 53 Q CB -0.531 28.332 28.738 0.210 0.000 0.901 53 Q HN 0.152 nan 8.270 nan 0.000 0.422 54 V N 1.318 121.258 119.914 0.043 0.000 2.358 54 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 54 V C 2.383 178.426 176.094 -0.085 0.000 1.047 54 V CA 1.817 64.124 62.300 0.012 0.000 1.035 54 V CB -0.584 31.239 31.823 -0.000 0.000 0.658 54 V HN 0.388 nan 8.190 nan 0.000 0.452 55 Q N -0.419 119.304 119.800 -0.127 0.000 2.084 55 Q HA -0.169 4.169 4.340 -0.004 0.000 0.202 55 Q C 2.220 178.098 176.000 -0.202 0.000 0.978 55 Q CA 1.870 57.566 55.803 -0.178 0.000 0.844 55 Q CB -0.255 28.372 28.738 -0.185 0.000 0.898 55 Q HN 0.594 nan 8.270 nan 0.000 0.426 56 I N 0.451 120.869 120.570 -0.253 0.000 2.353 56 I HA -0.218 3.950 4.170 -0.004 0.000 0.248 56 I C 2.424 178.373 176.117 -0.280 0.000 1.119 56 I CA 0.751 61.842 61.300 -0.348 0.000 1.417 56 I CB -0.404 37.210 38.000 -0.644 0.000 1.078 56 I HN 0.140 nan 8.210 nan 0.000 0.421 57 A N 0.182 122.896 122.820 -0.178 0.000 1.883 57 A HA -0.253 4.064 4.320 -0.004 0.000 0.217 57 A C 2.459 179.951 177.584 -0.154 0.000 1.186 57 A CA 2.041 54.008 52.037 -0.116 0.000 0.624 57 A CB -1.302 17.679 19.000 -0.031 0.000 0.822 57 A HN 0.541 nan 8.150 nan 0.000 0.444 58 C N -0.658 118.561 119.300 -0.135 0.000 2.429 58 C HA -0.083 4.375 4.460 -0.004 0.000 0.277 58 C C 2.392 177.322 174.990 -0.100 0.000 1.262 58 C CA 1.109 60.054 59.018 -0.123 0.000 1.733 58 C CB -1.204 26.441 27.740 -0.157 0.000 2.010 58 C HN 0.601 nan 8.230 nan 0.000 0.483 59 D N 0.320 120.653 120.400 -0.111 0.000 2.144 59 D HA -0.084 4.554 4.640 -0.004 0.000 0.200 59 D C 2.217 178.493 176.300 -0.039 0.000 0.978 59 D CA 1.401 55.363 54.000 -0.063 0.000 0.833 59 D CB -0.569 40.184 40.800 -0.078 0.000 0.961 59 D HN 0.422 nan 8.370 nan 0.000 0.470 60 T N 0.612 115.113 114.554 -0.089 0.000 2.684 60 T HA -0.159 4.188 4.350 -0.004 0.000 0.267 60 T C 1.988 176.649 174.700 -0.066 0.000 1.036 60 T CA 1.677 63.732 62.100 -0.075 0.000 1.148 60 T CB -0.316 68.458 68.868 -0.156 0.000 0.863 60 T HN 0.194 nan 8.240 nan 0.000 0.436 61 A N 1.600 124.319 122.820 -0.168 0.000 1.858 61 A HA -0.131 4.186 4.320 -0.004 0.000 0.216 61 A C 2.240 179.937 177.584 0.187 0.000 1.190 61 A CA 2.021 54.042 52.037 -0.027 0.000 0.617 61 A CB -0.580 18.381 19.000 -0.066 0.000 0.827 61 A HN 0.483 nan 8.150 nan 0.000 0.443 62 K N -0.385 120.094 120.400 0.132 0.000 1.985 62 K HA -0.094 4.224 4.320 -0.004 0.000 0.210 62 K C 1.842 178.553 176.600 0.185 0.000 1.047 62 K CA 1.817 58.218 56.287 0.190 0.000 0.932 62 K CB -0.313 32.216 32.500 0.048 0.000 0.716 62 K HN 0.216 nan 8.250 nan 0.000 0.439 63 V N 0.909 120.890 119.914 0.113 0.000 2.427 63 V HA -0.128 3.990 4.120 -0.004 0.000 0.248 63 V C 2.438 178.639 176.094 0.179 0.000 1.051 63 V CA 1.918 64.282 62.300 0.107 0.000 1.048 63 V CB -0.772 31.090 31.823 0.064 0.000 0.666 63 V HN 0.625 nan 8.190 nan 0.000 0.456 64 G N 0.132 109.090 108.800 0.264 0.000 2.459 64 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.217 64 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.217 64 G C 1.681 176.773 174.900 0.319 0.000 1.183 64 G CA 1.367 46.726 45.100 0.431 0.000 0.776 64 G HN 0.371 nan 8.290 nan 0.000 0.552 65 V N 1.602 121.648 119.914 0.219 0.000 2.295 65 V HA -0.120 3.998 4.120 -0.004 0.000 0.246 65 V C 3.357 179.388 176.094 -0.106 0.000 1.049 65 V CA 2.029 64.329 62.300 0.001 0.000 1.024 65 V CB -0.946 30.769 31.823 -0.180 0.000 0.648 65 V HN 0.500 nan 8.190 nan 0.000 0.447 66 A N -0.088 122.783 122.820 0.084 0.000 1.892 66 A HA -0.281 4.036 4.320 -0.004 0.000 0.218 66 A C 2.386 179.988 177.584 0.030 0.000 1.188 66 A CA 2.175 54.301 52.037 0.148 0.000 0.631 66 A CB -0.557 18.567 19.000 0.206 0.000 0.822 66 A HN 0.505 nan 8.150 nan 0.000 0.447 67 R N -0.868 119.634 120.500 0.002 0.000 2.073 67 R HA -0.033 4.305 4.340 -0.004 0.000 0.234 67 R C 2.120 178.363 176.300 -0.096 0.000 1.134 67 R CA 1.478 57.524 56.100 -0.091 0.000 0.952 67 R CB -0.513 29.662 30.300 -0.208 0.000 0.850 67 R HN 0.529 nan 8.270 nan 0.000 0.433 68 L N 0.241 121.441 121.223 -0.039 0.000 2.131 68 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 68 L C 2.202 178.957 176.870 -0.192 0.000 1.092 68 L CA 1.523 56.340 54.840 -0.040 0.000 0.759 68 L CB -0.431 41.680 42.059 0.086 0.000 0.903 68 L HN 0.357 nan 8.230 nan 0.000 0.435 69 T N -3.890 110.498 114.554 -0.277 0.000 3.122 69 T HA 0.238 4.586 4.350 -0.004 0.000 0.250 69 T C 1.355 176.002 174.700 -0.088 0.000 1.067 69 T CA 0.274 62.214 62.100 -0.266 0.000 0.966 69 T CB 0.319 69.048 68.868 -0.231 0.000 1.002 69 T HN 0.414 nan 8.240 nan 0.000 0.542 70 G N 1.952 110.709 108.800 -0.070 0.000 2.225 70 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.267 70 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.267 70 G C 0.267 175.163 174.900 -0.006 0.000 1.024 70 G CA 0.429 45.504 45.100 -0.043 0.000 0.784 70 G HN 0.643 nan 8.290 nan 0.000 0.507 71 Q N -1.163 118.660 119.800 0.038 0.000 2.165 71 Q HA 0.408 4.746 4.340 -0.004 0.000 0.245 71 Q C 2.020 178.078 176.000 0.096 0.000 0.841 71 Q CA -0.557 55.298 55.803 0.087 0.000 1.078 71 Q CB 0.404 29.251 28.738 0.180 0.000 1.169 71 Q HN 0.378 nan 8.270 nan 0.000 0.475 72 L N 1.096 122.341 121.223 0.038 0.000 2.079 72 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 72 L C 1.839 178.714 176.870 0.008 0.000 1.081 72 L CA 1.935 56.786 54.840 0.019 0.000 0.752 72 L CB 0.043 42.081 42.059 -0.034 0.000 0.896 72 L HN 0.130 nan 8.230 nan 0.000 0.433 73 E N -0.676 119.524 120.200 0.000 0.000 2.268 73 E HA -0.111 4.236 4.350 -0.004 0.000 0.195 73 E C 2.043 178.644 176.600 0.002 0.000 0.995 73 E CA 1.453 57.847 56.400 -0.009 0.000 0.836 73 E CB -0.734 28.956 29.700 -0.016 0.000 0.763 73 E HN 0.727 nan 8.360 nan 0.000 0.491 74 T N -0.329 114.246 114.554 0.034 0.000 3.100 74 T HA 0.380 4.727 4.350 -0.004 0.000 0.253 74 T C 0.942 175.685 174.700 0.072 0.000 1.118 74 T CA 0.524 62.655 62.100 0.052 0.000 1.058 74 T CB -0.076 68.836 68.868 0.073 0.000 0.953 74 T HN 0.115 nan 8.240 nan 0.000 0.515 75 A N 2.934 125.782 122.820 0.046 0.000 2.477 75 A HA 0.527 4.845 4.320 -0.004 0.000 0.246 75 A C -1.981 175.488 177.584 -0.192 0.000 1.078 75 A CA -1.137 50.853 52.037 -0.079 0.000 0.770 75 A CB -0.078 18.869 19.000 -0.089 0.000 1.011 75 A HN 0.314 nan 8.150 nan 0.000 0.494 76 P HA 0.189 nan 4.420 nan 0.000 0.265 76 P C -0.593 176.449 177.300 -0.430 0.000 1.193 76 P CA -0.104 62.790 63.100 -0.343 0.000 0.765 76 P CB 0.538 32.015 31.700 -0.372 0.000 0.823 77 K N 2.433 122.597 120.400 -0.394 0.000 2.159 77 K HA 0.370 4.688 4.320 -0.004 0.000 0.266 77 K C -1.021 175.304 176.600 -0.458 0.000 0.975 77 K CA -0.554 55.536 56.287 -0.328 0.000 0.865 77 K CB 0.476 32.873 32.500 -0.172 0.000 1.087 77 K HN 0.496 nan 8.250 nan 0.000 0.446 78 H N 1.462 120.486 119.070 -0.075 0.000 2.609 78 H HA 0.146 4.700 4.556 -0.004 0.000 0.344 78 H C -0.424 174.867 175.328 -0.062 0.000 1.040 78 H CA -0.685 55.322 56.048 -0.068 0.000 1.216 78 H CB 1.620 31.336 29.762 -0.077 0.000 1.529 78 H HN 0.736 nan 8.280 nan 0.000 0.519 79 D N 1.519 121.953 120.400 0.057 0.000 2.349 79 D HA -0.094 4.544 4.640 -0.004 0.000 0.224 79 D C -0.259 176.043 176.300 0.004 0.000 1.029 79 D CA 0.063 54.072 54.000 0.015 0.000 0.879 79 D CB 0.028 40.830 40.800 0.002 0.000 0.906 79 D HN 0.542 nan 8.370 nan 0.000 0.528 80 D N -0.431 119.971 120.400 0.005 0.000 2.800 80 D HA -0.162 4.476 4.640 -0.004 0.000 0.232 80 D C 0.682 176.962 176.300 -0.032 0.000 1.137 80 D CA 1.057 55.035 54.000 -0.037 0.000 0.718 80 D CB -1.821 38.944 40.800 -0.059 0.000 1.084 80 D HN 0.478 nan 8.370 nan 0.000 0.432 81 S N -1.747 113.941 115.700 -0.019 0.000 2.593 81 S HA 0.085 4.553 4.470 -0.004 0.000 0.217 81 S C 0.612 175.199 174.600 -0.023 0.000 0.966 81 S CA -0.248 57.942 58.200 -0.016 0.000 0.914 81 S CB 0.422 63.618 63.200 -0.007 0.000 0.776 81 S HN 0.196 nan 8.310 nan 0.000 0.523 82 E N 2.280 122.458 120.200 -0.038 0.000 2.414 82 E HA 0.245 4.592 4.350 -0.004 0.000 0.263 82 E C 1.057 177.634 176.600 -0.037 0.000 1.000 82 E CA 0.694 57.066 56.400 -0.046 0.000 0.914 82 E CB 0.798 30.452 29.700 -0.076 0.000 0.948 82 E HN 0.507 nan 8.360 nan 0.000 0.444 83 T N -2.142 112.394 114.554 -0.030 0.000 3.016 83 T HA 0.114 4.461 4.350 -0.004 0.000 0.271 83 T C 0.528 175.217 174.700 -0.018 0.000 0.968 83 T CA 0.067 62.157 62.100 -0.017 0.000 0.891 83 T CB 0.174 69.039 68.868 -0.005 0.000 1.149 83 T HN 0.465 nan 8.240 nan 0.000 0.524 84 T N -0.348 114.186 114.554 -0.034 0.000 2.930 84 T HA 0.647 4.995 4.350 -0.004 0.000 0.290 84 T C 0.809 175.467 174.700 -0.069 0.000 1.052 84 T CA -0.868 61.212 62.100 -0.033 0.000 1.017 84 T CB 1.825 70.679 68.868 -0.024 0.000 1.137 84 T HN -0.071 nan 8.240 nan 0.000 0.511 85 L N 1.862 123.046 121.223 -0.065 0.000 2.079 85 L HA 0.144 4.481 4.340 -0.004 0.000 0.210 85 L C 2.725 179.521 176.870 -0.124 0.000 1.081 85 L CA 2.520 57.285 54.840 -0.125 0.000 0.752 85 L CB -1.511 40.515 42.059 -0.056 0.000 0.896 85 L HN 0.956 nan 8.230 nan 0.000 0.433 86 A N -0.827 121.951 122.820 -0.069 0.000 1.908 86 A HA -0.237 4.081 4.320 -0.004 0.000 0.218 86 A C 2.174 179.716 177.584 -0.070 0.000 1.181 86 A CA 1.873 53.876 52.037 -0.056 0.000 0.627 86 A CB -0.596 18.386 19.000 -0.030 0.000 0.818 86 A HN 0.612 nan 8.150 nan 0.000 0.445 87 E N -0.264 119.893 120.200 -0.072 0.000 2.106 87 E HA -0.106 4.242 4.350 -0.004 0.000 0.192 87 E C 1.949 178.484 176.600 -0.108 0.000 0.984 87 E CA 0.980 57.337 56.400 -0.072 0.000 0.806 87 E CB -0.253 29.411 29.700 -0.060 0.000 0.750 87 E HN 0.624 nan 8.360 nan 0.000 0.458 88 L N 0.679 121.810 121.223 -0.154 0.000 2.056 88 L HA -0.145 4.192 4.340 -0.004 0.000 0.207 88 L C 2.541 179.289 176.870 -0.203 0.000 1.078 88 L CA 0.867 55.579 54.840 -0.213 0.000 0.749 88 L CB -0.350 41.511 42.059 -0.329 0.000 0.901 88 L HN 0.080 nan 8.230 nan 0.000 0.433 89 R N -0.101 120.290 120.500 -0.182 0.000 2.096 89 R HA -0.210 4.128 4.340 -0.004 0.000 0.235 89 R C 2.172 178.426 176.300 -0.076 0.000 1.127 89 R CA 1.298 57.325 56.100 -0.121 0.000 0.968 89 R CB -0.443 29.807 30.300 -0.083 0.000 0.861 89 R HN 0.331 nan 8.270 nan 0.000 0.440 90 Q N 1.218 120.976 119.800 -0.069 0.000 2.084 90 Q HA -0.172 4.165 4.340 -0.004 0.000 0.202 90 Q C 2.041 178.010 176.000 -0.052 0.000 0.978 90 Q CA 1.714 57.492 55.803 -0.041 0.000 0.844 90 Q CB -0.181 28.540 28.738 -0.029 0.000 0.898 90 Q HN 0.062 nan 8.270 nan 0.000 0.426 91 R N 0.091 120.527 120.500 -0.107 0.000 2.073 91 R HA -0.044 4.294 4.340 -0.004 0.000 0.234 91 R C 2.074 178.288 176.300 -0.144 0.000 1.134 91 R CA 1.863 57.850 56.100 -0.188 0.000 0.952 91 R CB -0.696 29.449 30.300 -0.259 0.000 0.850 91 R HN 0.462 nan 8.270 nan 0.000 0.433 92 I N 0.343 120.849 120.570 -0.107 0.000 2.179 92 I HA -0.261 3.907 4.170 -0.004 0.000 0.242 92 I C 2.353 178.465 176.117 -0.009 0.000 1.088 92 I CA 1.428 62.694 61.300 -0.056 0.000 1.357 92 I CB -0.528 37.444 38.000 -0.046 0.000 1.051 92 I HN 0.333 nan 8.210 nan 0.000 0.409 93 A N 0.077 122.894 122.820 -0.004 0.000 1.908 93 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 93 A C 2.490 180.109 177.584 0.059 0.000 1.181 93 A CA 2.282 54.335 52.037 0.027 0.000 0.627 93 A CB -0.698 18.314 19.000 0.019 0.000 0.818 93 A HN 0.397 nan 8.150 nan 0.000 0.445 94 S N -0.575 115.162 115.700 0.061 0.000 2.368 94 S HA -0.101 4.367 4.470 -0.004 0.000 0.224 94 S C 1.885 176.583 174.600 0.163 0.000 1.029 94 S CA 1.330 59.600 58.200 0.118 0.000 0.988 94 S CB -0.390 62.908 63.200 0.162 0.000 0.838 94 S HN 0.349 nan 8.310 nan 0.000 0.462 95 V N 2.223 122.211 119.914 0.124 0.000 2.407 95 V HA -0.139 3.978 4.120 -0.004 0.000 0.248 95 V C 2.149 178.372 176.094 0.214 0.000 1.055 95 V CA 1.401 63.807 62.300 0.177 0.000 1.049 95 V CB -0.738 31.137 31.823 0.087 0.000 0.662 95 V HN 0.406 nan 8.190 nan 0.000 0.455 96 L N -0.294 121.012 121.223 0.139 0.000 2.046 96 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 96 L C 2.645 179.605 176.870 0.150 0.000 1.077 96 L CA 2.002 56.919 54.840 0.127 0.000 0.747 96 L CB -0.967 41.140 42.059 0.081 0.000 0.896 96 L HN 0.352 nan 8.230 nan 0.000 0.432 97 T N -1.392 113.254 114.554 0.153 0.000 2.746 97 T HA -0.254 4.093 4.350 -0.004 0.000 0.267 97 T C 1.680 176.507 174.700 0.212 0.000 1.039 97 T CA 1.424 63.614 62.100 0.151 0.000 1.142 97 T CB -0.404 68.540 68.868 0.127 0.000 0.866 97 T HN 0.298 nan 8.240 nan 0.000 0.444 98 Y N 1.896 122.282 120.300 0.142 0.000 2.128 98 Y HA -0.107 4.441 4.550 -0.003 0.000 0.284 98 Y C 2.000 178.106 175.900 0.343 0.000 1.154 98 Y CA 1.130 59.354 58.100 0.206 0.000 1.149 98 Y CB -0.594 37.995 38.460 0.215 0.000 0.976 98 Y HN 0.127 nan 8.280 nan 0.000 0.505 99 L N -0.106 121.287 121.223 0.284 0.000 2.141 99 L HA -0.202 4.135 4.340 -0.004 0.000 0.209 99 L C 2.304 179.325 176.870 0.252 0.000 1.094 99 L CA 1.585 56.560 54.840 0.225 0.000 0.763 99 L CB -0.577 41.577 42.059 0.158 0.000 0.908 99 L HN 0.261 nan 8.230 nan 0.000 0.437 100 E N 0.039 120.343 120.200 0.174 0.000 2.267 100 E HA -0.185 4.163 4.350 -0.004 0.000 0.197 100 E C 2.052 178.724 176.600 0.120 0.000 0.998 100 E CA 0.877 57.361 56.400 0.140 0.000 0.830 100 E CB -0.152 29.607 29.700 0.098 0.000 0.751 100 E HN 0.545 nan 8.360 nan 0.000 0.491 101 G N -0.231 108.604 108.800 0.057 0.000 2.650 101 G HA2 -0.069 3.889 3.960 -0.004 0.000 0.214 101 G HA3 -0.069 3.889 3.960 -0.004 0.000 0.214 101 G C 0.197 174.964 174.900 -0.221 0.000 1.136 101 G CA -0.124 44.900 45.100 -0.126 0.000 0.789 101 G HN -0.007 nan 8.290 nan 0.000 0.536 102 F N 0.887 120.857 119.950 0.033 0.000 2.378 102 F HA 0.556 5.079 4.527 -0.006 0.000 0.325 102 F C 0.839 176.785 175.800 0.243 0.000 1.097 102 F CA -0.638 57.446 58.000 0.141 0.000 1.079 102 F CB 1.913 41.056 39.000 0.239 0.000 1.240 102 F HN 0.030 nan 8.300 nan 0.000 0.519 103 S N -0.170 115.739 115.700 0.350 0.000 2.704 103 S HA 0.431 4.899 4.470 -0.004 0.000 0.296 103 S C 0.390 174.894 174.600 -0.160 0.000 1.138 103 S CA -0.795 57.394 58.200 -0.018 0.000 0.875 103 S CB 1.682 64.848 63.200 -0.057 0.000 1.151 103 S HN 0.541 nan 8.310 nan 0.000 0.500 104 E N 1.079 120.907 120.200 -0.621 0.000 2.097 104 E HA -0.106 4.242 4.350 -0.004 0.000 0.196 104 E C 2.182 178.811 176.600 0.048 0.000 1.000 104 E CA 1.896 58.083 56.400 -0.356 0.000 0.804 104 E CB -0.646 28.862 29.700 -0.321 0.000 0.740 104 E HN 0.753 nan 8.360 nan 0.000 0.454 105 A N 1.206 124.035 122.820 0.015 0.000 1.972 105 A HA -0.221 4.097 4.320 -0.004 0.000 0.219 105 A C 1.499 179.160 177.584 0.128 0.000 1.169 105 A CA 1.683 53.758 52.037 0.064 0.000 0.635 105 A CB -0.430 18.580 19.000 0.016 0.000 0.810 105 A HN 0.122 nan 8.150 nan 0.000 0.446 106 D N -0.973 119.545 120.400 0.197 0.000 2.309 106 D HA -0.102 4.536 4.640 -0.004 0.000 0.212 106 D C 0.514 176.855 176.300 0.069 0.000 0.968 106 D CA 0.943 55.044 54.000 0.169 0.000 0.882 106 D CB -0.251 40.728 40.800 0.299 0.000 0.918 106 D HN 0.541 nan 8.370 nan 0.000 0.503 107 F N 0.319 120.345 119.950 0.127 0.000 2.645 107 F HA 0.325 4.848 4.527 -0.007 0.000 0.300 107 F C 1.985 177.846 175.800 0.102 0.000 1.115 107 F CA -0.530 57.545 58.000 0.125 0.000 1.355 107 F CB -0.177 38.918 39.000 0.159 0.000 1.026 107 F HN -0.148 nan 8.300 nan 0.000 0.536 108 A N 0.512 123.449 122.820 0.194 0.000 1.917 108 A HA -0.211 4.106 4.320 -0.004 0.000 0.219 108 A C 1.893 179.545 177.584 0.113 0.000 1.182 108 A CA 1.962 54.083 52.037 0.140 0.000 0.633 108 A CB -0.370 18.681 19.000 0.086 0.000 0.819 108 A HN 0.361 nan 8.150 nan 0.000 0.448 109 N N -1.080 117.665 118.700 0.076 0.000 2.204 109 N HA 0.303 5.041 4.740 -0.004 0.000 0.219 109 N C 1.285 176.819 175.510 0.039 0.000 1.151 109 N CA 0.703 53.776 53.050 0.038 0.000 0.867 109 N CB 0.401 38.893 38.487 0.008 0.000 1.043 109 N HN 0.421 nan 8.380 nan 0.000 0.516 110 A N 1.213 124.091 122.820 0.097 0.000 1.940 110 A HA -0.088 4.230 4.320 -0.004 0.000 0.219 110 A C 2.344 180.014 177.584 0.143 0.000 1.176 110 A CA 1.915 54.031 52.037 0.131 0.000 0.631 110 A CB -0.425 18.749 19.000 0.290 0.000 0.814 110 A HN 0.291 nan 8.150 nan 0.000 0.446 111 A N -0.648 122.226 122.820 0.089 0.000 1.933 111 A HA -0.065 4.253 4.320 -0.004 0.000 0.218 111 A C 2.262 179.827 177.584 -0.033 0.000 1.175 111 A CA 2.375 54.403 52.037 -0.014 0.000 0.628 111 A CB -0.912 17.762 19.000 -0.544 0.000 0.814 111 A HN 0.841 nan 8.150 nan 0.000 0.444 112 T N -3.341 111.180 114.554 -0.056 0.000 3.023 112 T HA 0.365 4.712 4.350 -0.004 0.000 0.253 112 T C 0.639 175.337 174.700 -0.003 0.000 1.038 112 T CA -0.134 61.944 62.100 -0.037 0.000 0.962 112 T CB -0.481 68.340 68.868 -0.079 0.000 1.018 112 T HN 0.318 nan 8.240 nan 0.000 0.521 113 I N 2.206 122.779 120.570 0.006 0.000 2.815 113 I HA 0.033 4.201 4.170 -0.004 0.000 0.291 113 I C -0.152 175.961 176.117 -0.007 0.000 1.209 113 I CA 0.012 61.300 61.300 -0.020 0.000 1.431 113 I CB 0.658 38.644 38.000 -0.024 0.000 1.351 113 I HN 0.277 nan 8.210 nan 0.000 0.585 114 Q N 7.558 127.306 119.800 -0.087 0.000 2.322 114 Q HA 0.399 4.736 4.340 -0.004 0.000 0.256 114 Q C -0.989 174.991 176.000 -0.033 0.000 0.960 114 Q CA -0.510 55.229 55.803 -0.107 0.000 0.934 114 Q CB 1.461 29.919 28.738 -0.467 0.000 1.200 114 Q HN 0.467 nan 8.270 nan 0.000 0.435 115 I N 1.785 122.400 120.570 0.074 0.000 2.321 115 I HA 0.246 4.414 4.170 -0.004 0.000 0.291 115 I C -0.029 176.142 176.117 0.089 0.000 0.998 115 I CA -0.131 61.121 61.300 -0.079 0.000 1.227 115 I CB 1.411 39.207 38.000 -0.340 0.000 1.368 115 I HN 0.417 nan 8.210 nan 0.000 0.466 116 S N 6.744 122.395 115.700 -0.081 0.000 2.779 116 S HA 0.394 4.861 4.470 -0.004 0.000 0.293 116 S C -0.425 173.910 174.600 -0.443 0.000 1.150 116 S CA -0.613 57.569 58.200 -0.031 0.000 1.057 116 S CB 0.907 64.184 63.200 0.128 0.000 1.021 116 S HN 0.581 nan 8.310 nan 0.000 0.485 117 Q N 3.813 122.933 119.800 -1.134 0.000 2.382 117 Q HA 0.244 4.582 4.340 -0.004 0.000 0.229 117 Q C -1.556 174.107 176.000 -0.560 0.000 1.006 117 Q CA -1.933 53.261 55.803 -1.014 0.000 0.916 117 Q CB 0.372 28.226 28.738 -1.474 0.000 1.235 117 Q HN 0.405 nan 8.270 nan 0.000 0.512 118 P HA -0.136 nan 4.420 nan 0.000 0.219 118 P C 0.305 177.563 177.300 -0.070 0.000 1.146 118 P CA 1.351 64.359 63.100 -0.153 0.000 0.808 118 P CB 0.234 31.867 31.700 -0.113 0.000 0.779 119 R N -2.203 118.254 120.500 -0.071 0.000 2.388 119 R HA 0.076 4.414 4.340 -0.004 0.000 0.247 119 R C 0.524 177.019 176.300 0.324 0.000 0.931 119 R CA 0.029 56.192 56.100 0.106 0.000 1.082 119 R CB -0.129 30.252 30.300 0.135 0.000 1.135 119 R HN 0.243 nan 8.270 nan 0.000 0.525 120 W N 0.530 121.842 121.300 0.019 0.000 3.316 120 W HA 0.171 4.828 4.660 -0.006 0.000 0.327 120 W C 0.089 176.620 176.519 0.020 0.000 1.232 120 W CA -0.790 56.567 57.345 0.020 0.000 1.805 120 W CB -0.090 29.380 29.460 0.017 0.000 1.090 120 W HN 0.086 nan 8.180 nan 0.000 0.654 121 Q N 0.207 120.137 119.800 0.217 0.000 2.457 121 Q HA -0.162 4.176 4.340 -0.004 0.000 0.283 121 Q C 1.415 177.494 176.000 0.132 0.000 1.234 121 Q CA 1.615 57.498 55.803 0.133 0.000 0.877 121 Q CB -1.773 27.025 28.738 0.101 0.000 1.250 121 Q HN 0.459 nan 8.270 nan 0.000 0.481 122 G N -1.861 107.033 108.800 0.156 0.000 2.199 122 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.254 122 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.254 122 G C 0.162 175.189 174.900 0.212 0.000 0.982 122 G CA 0.272 45.459 45.100 0.146 0.000 0.632 122 G HN 0.353 nan 8.290 nan 0.000 0.529 123 K N -0.037 120.504 120.400 0.235 0.000 2.202 123 K HA 0.557 4.874 4.320 -0.004 0.000 0.264 123 K C 0.052 176.866 176.600 0.356 0.000 1.010 123 K CA -0.019 56.390 56.287 0.203 0.000 0.940 123 K CB 0.664 33.198 32.500 0.057 0.000 0.983 123 K HN 0.592 nan 8.250 nan 0.000 0.475 124 Y N -0.983 119.410 120.300 0.156 0.000 2.605 124 Y HA 0.640 5.188 4.550 -0.004 0.000 0.343 124 Y C -1.347 174.634 175.900 0.135 0.000 1.036 124 Y CA -1.395 56.831 58.100 0.211 0.000 1.065 124 Y CB 1.058 39.594 38.460 0.127 0.000 1.288 124 Y HN 0.275 nan 8.280 nan 0.000 0.481 125 L N 2.333 123.739 121.223 0.305 0.000 2.333 125 L HA 0.588 4.926 4.340 -0.004 0.000 0.269 125 L C 0.201 177.314 176.870 0.405 0.000 1.010 125 L CA -1.204 53.758 54.840 0.202 0.000 0.818 125 L CB 2.532 44.753 42.059 0.269 0.000 1.306 125 L HN 0.971 nan 8.230 nan 0.000 0.430 126 T N -1.908 112.848 114.554 0.337 0.000 2.813 126 T HA 0.139 4.486 4.350 -0.004 0.000 0.297 126 T C 1.297 176.181 174.700 0.307 0.000 1.036 126 T CA -0.029 62.260 62.100 0.316 0.000 1.044 126 T CB 1.299 70.322 68.868 0.259 0.000 0.993 126 T HN 0.740 nan 8.240 nan 0.000 0.535 127 G N -0.490 108.461 108.800 0.253 0.000 2.432 127 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.219 127 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.219 127 G C 1.149 176.278 174.900 0.381 0.000 1.135 127 G CA 0.711 45.989 45.100 0.296 0.000 0.767 127 G HN 0.849 nan 8.290 nan 0.000 0.550 128 Y N 1.341 121.756 120.300 0.193 0.000 2.163 128 Y HA -0.049 4.502 4.550 0.002 0.000 0.288 128 Y C 2.761 178.780 175.900 0.199 0.000 1.136 128 Y CA 2.084 60.297 58.100 0.189 0.000 1.147 128 Y CB -0.183 38.352 38.460 0.124 0.000 0.987 128 Y HN 0.351 nan 8.280 nan 0.000 0.509 129 E N -0.623 119.730 120.200 0.255 0.000 2.085 129 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 129 E C 2.009 178.715 176.600 0.178 0.000 0.994 129 E CA 1.533 58.023 56.400 0.150 0.000 0.801 129 E CB -0.532 29.282 29.700 0.191 0.000 0.743 129 E HN 0.532 nan 8.360 nan 0.000 0.453 130 F N 1.491 121.527 119.950 0.144 0.000 2.134 130 F HA -0.200 4.324 4.527 -0.005 0.000 0.299 130 F C 2.176 178.093 175.800 0.195 0.000 1.097 130 F CA 1.434 59.549 58.000 0.191 0.000 1.264 130 F CB -0.422 38.696 39.000 0.196 0.000 1.001 130 F HN -0.043 nan 8.300 nan 0.000 0.479 131 A N 0.946 123.837 122.820 0.118 0.000 1.865 131 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 131 A C 2.362 179.919 177.584 -0.045 0.000 1.191 131 A CA 2.232 54.280 52.037 0.019 0.000 0.623 131 A CB -1.245 17.809 19.000 0.091 0.000 0.826 131 A HN 0.503 nan 8.150 nan 0.000 0.444 132 I N -0.972 119.548 120.570 -0.083 0.000 2.286 132 I HA -0.175 3.992 4.170 -0.004 0.000 0.245 132 I C 2.241 178.335 176.117 -0.037 0.000 1.104 132 I CA 1.504 62.747 61.300 -0.094 0.000 1.397 132 I CB -0.348 37.523 38.000 -0.215 0.000 1.072 132 I HN 0.439 nan 8.210 nan 0.000 0.417 133 E N -1.454 118.734 120.200 -0.020 0.000 2.431 133 E HA -0.034 4.313 4.350 -0.004 0.000 0.200 133 E C 1.580 178.190 176.600 0.016 0.000 0.995 133 E CA 0.201 56.605 56.400 0.007 0.000 0.915 133 E CB 0.479 30.195 29.700 0.027 0.000 0.930 133 E HN 0.500 nan 8.360 nan 0.000 0.496 134 H N -0.178 118.807 119.070 -0.140 0.000 2.162 134 H HA 0.283 4.837 4.556 -0.004 0.000 0.228 134 H C 1.929 177.102 175.328 -0.258 0.000 0.941 134 H CA 0.967 56.903 56.048 -0.188 0.000 1.213 134 H CB 0.208 29.846 29.762 -0.208 0.000 1.318 134 H HN 0.091 nan 8.280 nan 0.000 0.496 135 A N 1.708 124.325 122.820 -0.338 0.000 1.877 135 A HA -0.097 4.220 4.320 -0.004 0.000 0.216 135 A C 2.567 180.156 177.584 0.009 0.000 1.186 135 A CA 1.688 53.614 52.037 -0.185 0.000 0.620 135 A CB -0.914 17.980 19.000 -0.176 0.000 0.822 135 A HN 0.403 nan 8.150 nan 0.000 0.443 136 I N -0.081 120.552 120.570 0.106 0.000 2.142 136 I HA -0.159 4.009 4.170 -0.004 0.000 0.240 136 I C -0.559 175.665 176.117 0.180 0.000 1.078 136 I CA 1.416 62.855 61.300 0.231 0.000 1.343 136 I CB -1.115 37.040 38.000 0.259 0.000 1.046 136 I HN 0.203 nan 8.210 nan 0.000 0.405 137 P HA -0.137 nan 4.420 nan 0.000 0.216 137 P C 1.139 178.496 177.300 0.096 0.000 1.150 137 P CA 1.441 64.611 63.100 0.116 0.000 0.843 137 P CB -0.107 31.603 31.700 0.017 0.000 0.787 138 N N -0.754 117.940 118.700 -0.009 0.000 2.142 138 N HA -0.097 4.641 4.740 -0.004 0.000 0.186 138 N C 1.681 177.263 175.510 0.120 0.000 1.023 138 N CA 0.675 53.746 53.050 0.036 0.000 0.852 138 N CB -1.062 37.401 38.487 -0.039 0.000 0.998 138 N HN 0.060 nan 8.380 nan 0.000 0.424 139 L N 0.200 121.361 121.223 -0.103 0.000 2.012 139 L HA -0.197 4.141 4.340 -0.004 0.000 0.210 139 L C 1.599 178.343 176.870 -0.209 0.000 1.073 139 L CA 1.830 56.478 54.840 -0.320 0.000 0.748 139 L CB -0.865 40.673 42.059 -0.868 0.000 0.891 139 L HN 0.132 nan 8.230 nan 0.000 0.431 140 Y N -1.018 119.312 120.300 0.050 0.000 2.242 140 Y HA -0.261 4.286 4.550 -0.004 0.000 0.291 140 Y C 2.414 178.374 175.900 0.099 0.000 1.137 140 Y CA 1.520 59.682 58.100 0.103 0.000 1.181 140 Y CB -0.912 37.620 38.460 0.119 0.000 0.989 140 Y HN 0.155 nan 8.280 nan 0.000 0.527 141 F N 0.332 120.316 119.950 0.057 0.000 2.065 141 F HA -0.325 4.199 4.527 -0.004 0.000 0.298 141 F C 2.555 178.256 175.800 -0.166 0.000 1.112 141 F CA 2.104 60.036 58.000 -0.112 0.000 1.212 141 F CB -0.422 38.416 39.000 -0.270 0.000 0.975 141 F HN 0.138 nan 8.300 nan 0.000 0.476 142 H N -0.183 119.038 119.070 0.252 0.000 2.436 142 H HA -0.002 4.551 4.556 -0.004 0.000 0.294 142 H C 2.536 177.897 175.328 0.056 0.000 1.048 142 H CA 1.725 57.865 56.048 0.153 0.000 1.353 142 H CB -0.324 29.542 29.762 0.172 0.000 1.414 142 H HN 0.349 nan 8.280 nan 0.000 0.536 143 I N 0.656 121.323 120.570 0.162 0.000 2.226 143 I HA -0.217 3.951 4.170 -0.004 0.000 0.245 143 I C 2.264 178.489 176.117 0.179 0.000 1.100 143 I CA 1.261 62.664 61.300 0.171 0.000 1.374 143 I CB -0.358 37.738 38.000 0.160 0.000 1.057 143 I HN 0.154 nan 8.210 nan 0.000 0.413 144 T N -0.020 114.597 114.554 0.105 0.000 2.788 144 T HA -0.155 4.193 4.350 -0.004 0.000 0.268 144 T C 1.879 176.510 174.700 -0.115 0.000 1.044 144 T CA 1.952 63.996 62.100 -0.094 0.000 1.139 144 T CB -0.353 68.371 68.868 -0.240 0.000 0.867 144 T HN 0.362 nan 8.240 nan 0.000 0.454 145 T N 1.802 116.232 114.554 -0.207 0.000 2.857 145 T HA 0.080 4.428 4.350 -0.004 0.000 0.266 145 T C 2.438 177.120 174.700 -0.030 0.000 1.048 145 T CA 0.955 62.931 62.100 -0.207 0.000 1.139 145 T CB -0.470 68.192 68.868 -0.344 0.000 0.874 145 T HN 0.425 nan 8.240 nan 0.000 0.455 146 A N 0.852 123.702 122.820 0.050 0.000 1.883 146 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 146 A C 2.080 179.683 177.584 0.032 0.000 1.186 146 A CA 1.681 53.765 52.037 0.079 0.000 0.624 146 A CB -1.124 17.964 19.000 0.147 0.000 0.822 146 A HN 0.574 nan 8.150 nan 0.000 0.444 147 Y N 0.886 121.138 120.300 -0.080 0.000 2.128 147 Y HA -0.135 4.413 4.550 -0.003 0.000 0.284 147 Y C 2.466 178.286 175.900 -0.133 0.000 1.154 147 Y CA 1.671 59.702 58.100 -0.115 0.000 1.149 147 Y CB -0.849 37.563 38.460 -0.079 0.000 0.976 147 Y HN 0.220 nan 8.280 nan 0.000 0.505 148 G N 0.405 109.300 108.800 0.158 0.000 2.440 148 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.218 148 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.218 148 G C 1.755 176.638 174.900 -0.028 0.000 1.154 148 G CA 1.348 46.476 45.100 0.047 0.000 0.767 148 G HN 0.518 nan 8.290 nan 0.000 0.552 149 I N 0.274 120.824 120.570 -0.034 0.000 2.163 149 I HA -0.178 3.990 4.170 -0.004 0.000 0.243 149 I C 2.743 178.823 176.117 -0.062 0.000 1.085 149 I CA 0.843 62.135 61.300 -0.013 0.000 1.347 149 I CB -0.221 37.784 38.000 0.009 0.000 1.044 149 I HN 0.141 nan 8.210 nan 0.000 0.408 150 L N -0.096 121.020 121.223 -0.178 0.000 2.027 150 L HA -0.194 4.143 4.340 -0.004 0.000 0.206 150 L C 2.754 179.408 176.870 -0.360 0.000 1.074 150 L CA 1.104 55.760 54.840 -0.307 0.000 0.745 150 L CB -0.498 41.307 42.059 -0.423 0.000 0.898 150 L HN 0.144 nan 8.230 nan 0.000 0.433 151 R N -0.324 119.964 120.500 -0.353 0.000 2.083 151 R HA -0.250 4.087 4.340 -0.004 0.000 0.237 151 R C 2.404 178.604 176.300 -0.167 0.000 1.137 151 R CA 1.775 57.688 56.100 -0.311 0.000 0.951 151 R CB -0.560 29.569 30.300 -0.284 0.000 0.851 151 R HN 0.368 nan 8.270 nan 0.000 0.434 152 H N -0.049 118.914 119.070 -0.178 0.000 2.387 152 H HA 0.012 4.566 4.556 -0.004 0.000 0.299 152 H C 1.306 176.561 175.328 -0.121 0.000 1.099 152 H CA 2.112 58.089 56.048 -0.118 0.000 1.315 152 H CB -0.146 29.566 29.762 -0.083 0.000 1.380 152 H HN 0.284 nan 8.280 nan 0.000 0.513 153 N N -0.900 117.668 118.700 -0.221 0.000 2.467 153 N HA 0.003 4.741 4.740 -0.004 0.000 0.184 153 N C 0.803 176.128 175.510 -0.308 0.000 1.106 153 N CA 0.980 53.879 53.050 -0.251 0.000 0.892 153 N CB 0.677 39.060 38.487 -0.172 0.000 0.969 153 N HN 0.650 nan 8.380 nan 0.000 0.454 154 G N -0.029 108.525 108.800 -0.409 0.000 2.205 154 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.180 154 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.180 154 G C 0.003 174.529 174.900 -0.622 0.000 1.004 154 G CA -0.305 44.586 45.100 -0.348 0.000 0.670 154 G HN 0.109 nan 8.290 nan 0.000 0.496 155 V N 1.663 121.000 119.914 -0.962 0.000 2.529 155 V HA 0.188 4.305 4.120 -0.004 0.000 0.292 155 V C 0.934 176.804 176.094 -0.373 0.000 1.028 155 V CA 0.465 62.309 62.300 -0.758 0.000 1.074 155 V CB 1.134 32.555 31.823 -0.671 0.000 0.958 155 V HN 0.403 nan 8.190 nan 0.000 0.481 156 E N 3.442 123.527 120.200 -0.190 0.000 2.148 156 E HA 0.188 4.536 4.350 -0.004 0.000 0.308 156 E C -0.177 176.345 176.600 -0.131 0.000 1.278 156 E CA -0.267 56.062 56.400 -0.117 0.000 1.368 156 E CB 0.377 30.060 29.700 -0.027 0.000 1.229 156 E HN 0.673 nan 8.360 nan 0.000 0.494 157 V N -1.294 118.476 119.914 -0.240 0.000 2.716 157 V HA 0.827 4.945 4.120 -0.004 0.000 0.304 157 V C 0.648 176.676 176.094 -0.109 0.000 1.053 157 V CA -0.743 61.421 62.300 -0.227 0.000 0.984 157 V CB 1.676 33.201 31.823 -0.497 0.000 1.021 157 V HN 0.295 nan 8.190 nan 0.000 0.467 158 G N 1.452 110.306 108.800 0.090 0.000 2.730 158 G HA2 0.500 4.457 3.960 -0.004 0.000 0.289 158 G HA3 0.500 4.457 3.960 -0.004 0.000 0.289 158 G C 0.043 175.120 174.900 0.294 0.000 1.341 158 G CA -0.462 44.752 45.100 0.189 0.000 0.932 158 G HN 0.820 nan 8.290 nan 0.000 0.481 159 K N -0.092 120.416 120.400 0.179 0.000 2.103 159 K HA -0.101 4.217 4.320 -0.004 0.000 0.207 159 K C 2.504 179.199 176.600 0.159 0.000 1.048 159 K CA 1.979 58.330 56.287 0.107 0.000 0.930 159 K CB -0.258 32.263 32.500 0.036 0.000 0.716 159 K HN 0.221 nan 8.250 nan 0.000 0.444 160 K N 0.822 121.301 120.400 0.132 0.000 2.147 160 K HA -0.099 4.219 4.320 -0.004 0.000 0.205 160 K C 1.619 178.297 176.600 0.129 0.000 1.049 160 K CA 1.695 58.051 56.287 0.115 0.000 0.936 160 K CB -0.694 31.860 32.500 0.091 0.000 0.722 160 K HN 0.493 nan 8.250 nan 0.000 0.446 161 D N -0.898 119.604 120.400 0.170 0.000 2.149 161 D HA -0.082 4.556 4.640 -0.004 0.000 0.201 161 D C 1.740 178.168 176.300 0.213 0.000 0.972 161 D CA 1.065 55.168 54.000 0.171 0.000 0.835 161 D CB -0.256 40.648 40.800 0.173 0.000 0.966 161 D HN 0.453 nan 8.370 nan 0.000 0.476 162 Y N 1.413 121.786 120.300 0.121 0.000 2.220 162 Y HA -0.065 4.483 4.550 -0.004 0.000 0.291 162 Y C 2.142 178.064 175.900 0.037 0.000 1.129 162 Y CA 1.192 59.324 58.100 0.052 0.000 1.161 162 Y CB -0.260 38.120 38.460 -0.135 0.000 0.997 162 Y HN -0.146 nan 8.280 nan 0.000 0.522 163 L N -0.301 120.950 121.223 0.048 0.000 2.095 163 L HA 0.162 4.499 4.340 -0.004 0.000 0.204 163 L C 1.446 178.285 176.870 -0.052 0.000 1.080 163 L CA 0.638 55.442 54.840 -0.060 0.000 0.759 163 L CB -1.040 41.044 42.059 0.041 0.000 0.914 163 L HN 0.507 nan 8.230 nan 0.000 0.439 164 G N -0.636 108.165 108.800 0.003 0.000 2.760 164 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.246 164 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.246 164 G C -0.102 174.793 174.900 -0.008 0.000 1.359 164 G CA -0.523 44.578 45.100 0.003 0.000 0.861 164 G HN 0.510 nan 8.290 nan 0.000 0.541 168 Y N 1.424 121.728 120.300 0.006 0.000 2.597 168 Y HA 0.305 4.853 4.550 -0.003 0.000 0.336 168 Y C 1.326 177.229 175.900 0.005 0.000 1.216 168 Y CA 0.545 58.648 58.100 0.006 0.000 1.463 168 Y CB 0.857 39.321 38.460 0.006 0.000 1.303 168 Y HN 0.010 nan 8.280 nan 0.000 0.576 169 K N 1.660 122.173 120.400 0.188 0.000 2.259 169 K HA 0.730 5.048 4.320 -0.004 0.000 0.252 169 K C -0.650 175.995 176.600 0.075 0.000 0.936 169 K CA -1.006 55.341 56.287 0.100 0.000 0.810 169 K CB 1.793 34.333 32.500 0.066 0.000 1.143 169 K HN 0.715 nan 8.250 nan 0.000 0.427 170 A N 3.497 126.346 122.820 0.049 0.000 2.462 170 A HA 0.275 4.592 4.320 -0.004 0.000 0.243 170 A C -1.472 176.125 177.584 0.021 0.000 1.076 170 A CA -0.878 51.175 52.037 0.025 0.000 0.773 170 A CB -0.737 18.274 19.000 0.019 0.000 1.010 170 A HN 0.614 nan 8.150 nan 0.000 0.493 171 P HA 0.000 nan 4.420 nan 0.000 0.216 171 P CA 0.000 63.106 63.100 0.010 0.000 0.800 171 P CB 0.000 31.702 31.700 0.003 0.000 0.726