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 2gnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALVEDNNAVA VSFSEEQEAL VLKSWAILKK DSANIALRFW LKIFEVAPSA DATA SEQUENCE SQMFSFLRNS DVPLEKNPKL KTHAMSVFVM TCEAAAQLRK AGKVTVRDTT DATA SEQUENCE LKRLGATHLK YGVGDAHFEV VKFALLDTIK EEVPADMWSP AMKSAWSEAY DATA SEQUENCE DHLVAAIKQE MKPAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 19.111 19.000 0.185 0.000 0.831 2 L N 2.790 124.031 121.223 0.030 0.000 2.596 2 L HA 0.671 5.011 4.340 -0.000 0.000 0.265 2 L C 0.060 176.945 176.870 0.025 0.000 0.962 2 L CA 0.118 54.973 54.840 0.025 0.000 0.891 2 L CB 1.926 43.991 42.059 0.009 0.000 1.248 2 L HN 1.554 nan 8.230 nan 0.000 0.410 3 V N 0.930 120.860 119.914 0.027 0.000 3.480 3 V HA 0.504 4.623 4.120 -0.000 0.000 0.263 3 V C 0.309 176.412 176.094 0.016 0.000 1.442 3 V CA 0.879 63.192 62.300 0.021 0.000 1.053 3 V CB 0.290 32.127 31.823 0.023 0.000 0.846 3 V HN 0.801 nan 8.190 nan 0.000 0.440 4 E N -0.323 119.888 120.200 0.017 0.000 3.242 4 E HA 0.161 4.511 4.350 -0.000 0.000 0.122 4 E C -1.354 175.254 176.600 0.013 0.000 0.893 4 E CA -0.506 55.901 56.400 0.012 0.000 1.520 4 E CB -0.891 28.815 29.700 0.010 0.000 1.004 4 E HN 0.378 nan 8.360 nan 0.000 0.373 5 D N 1.617 122.027 120.400 0.017 0.000 2.425 5 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 5 D C 0.233 176.540 176.300 0.012 0.000 1.147 5 D CA 0.649 54.660 54.000 0.019 0.000 0.879 5 D CB 1.138 41.955 40.800 0.028 0.000 1.179 5 D HN 0.381 nan 8.370 nan 0.000 0.456 6 N N 1.681 120.388 118.700 0.011 0.000 3.067 6 N HA 0.122 4.862 4.740 -0.000 0.000 0.213 6 N C -0.144 175.369 175.510 0.005 0.000 1.522 6 N CA -0.329 52.724 53.050 0.006 0.000 1.273 6 N CB 0.540 39.029 38.487 0.005 0.000 0.931 6 N HN 0.106 nan 8.380 nan 0.000 0.799 7 N N -0.306 118.396 118.700 0.003 0.000 2.241 7 N HA 0.394 5.133 4.740 -0.000 0.000 0.238 7 N C -1.332 174.177 175.510 -0.003 0.000 1.244 7 N CA 0.265 53.315 53.050 0.000 0.000 0.880 7 N CB 1.677 40.163 38.487 -0.002 0.000 1.179 7 N HN 0.400 nan 8.380 nan 0.000 0.513 8 A N 0.345 123.165 122.820 -0.000 0.000 2.806 8 A HA 0.257 4.577 4.320 -0.000 0.000 0.266 8 A C 0.090 177.673 177.584 -0.002 0.000 0.926 8 A CA -0.256 51.778 52.037 -0.005 0.000 1.068 8 A CB 0.016 19.013 19.000 -0.005 0.000 1.189 8 A HN -0.072 nan 8.150 nan 0.000 0.481 9 V N 1.840 121.757 119.914 0.006 0.000 2.536 9 V HA -0.002 4.118 4.120 -0.000 0.000 0.287 9 V C 1.421 177.520 176.094 0.008 0.000 0.979 9 V CA 0.909 63.227 62.300 0.030 0.000 1.161 9 V CB -0.329 31.543 31.823 0.080 0.000 0.915 9 V HN 0.829 nan 8.190 nan 0.000 0.467 10 A N 6.347 129.181 122.820 0.024 0.000 2.899 10 A HA 0.191 4.511 4.320 -0.000 0.000 0.290 10 A C 0.303 177.893 177.584 0.009 0.000 1.768 10 A CA 0.025 52.070 52.037 0.014 0.000 1.304 10 A CB -0.678 18.338 19.000 0.025 0.000 0.990 10 A HN 0.734 nan 8.150 nan 0.000 0.596 11 V N 3.174 123.056 119.914 -0.053 0.000 2.267 11 V HA 0.145 4.265 4.120 -0.000 0.000 0.254 11 V C 0.887 176.960 176.094 -0.035 0.000 1.144 11 V CA 0.022 62.245 62.300 -0.127 0.000 0.992 11 V CB 0.520 32.173 31.823 -0.282 0.000 1.199 11 V HN 0.737 nan 8.190 nan 0.000 0.493 12 S N 5.497 121.210 115.700 0.021 0.000 2.400 12 S HA 0.556 5.026 4.470 -0.000 0.000 0.295 12 S C -0.908 173.761 174.600 0.116 0.000 1.113 12 S CA -0.314 57.913 58.200 0.045 0.000 1.064 12 S CB -0.174 63.042 63.200 0.027 0.000 0.990 12 S HN 0.518 nan 8.310 nan 0.000 0.502 13 F N 5.228 125.138 119.950 -0.067 0.000 2.612 13 F HA 0.419 4.945 4.527 -0.001 0.000 0.332 13 F C 0.324 176.086 175.800 -0.063 0.000 1.167 13 F CA -0.578 57.381 58.000 -0.068 0.000 0.970 13 F CB 1.337 40.283 39.000 -0.091 0.000 1.234 13 F HN 0.601 nan 8.300 nan 0.000 0.453 14 S N 2.874 118.388 115.700 -0.310 0.000 2.617 14 S HA 0.121 4.590 4.470 -0.000 0.000 0.259 14 S C 1.115 175.590 174.600 -0.209 0.000 1.301 14 S CA -0.012 58.063 58.200 -0.208 0.000 0.984 14 S CB 1.108 64.198 63.200 -0.183 0.000 0.954 14 S HN 0.866 nan 8.310 nan 0.000 0.572 15 E N -0.150 119.978 120.200 -0.120 0.000 2.285 15 E HA -0.100 4.249 4.350 -0.000 0.000 0.194 15 E C 1.298 177.829 176.600 -0.115 0.000 0.997 15 E CA 0.725 57.075 56.400 -0.083 0.000 0.845 15 E CB -0.065 29.606 29.700 -0.048 0.000 0.782 15 E HN 0.740 nan 8.360 nan 0.000 0.491 16 E N 0.579 120.688 120.200 -0.152 0.000 2.076 16 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 16 E C 1.988 178.467 176.600 -0.202 0.000 0.979 16 E CA 0.869 57.184 56.400 -0.143 0.000 0.807 16 E CB 0.027 29.647 29.700 -0.134 0.000 0.761 16 E HN 0.274 nan 8.360 nan 0.000 0.454 17 Q N 0.311 119.908 119.800 -0.339 0.000 2.096 17 Q HA -0.203 4.136 4.340 -0.000 0.000 0.204 17 Q C 2.094 177.848 176.000 -0.410 0.000 0.982 17 Q CA 1.345 56.834 55.803 -0.523 0.000 0.850 17 Q CB -0.055 28.073 28.738 -1.015 0.000 0.901 17 Q HN 0.331 nan 8.270 nan 0.000 0.422 18 E N 0.025 120.060 120.200 -0.274 0.000 2.208 18 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 18 E C 1.731 178.286 176.600 -0.075 0.000 0.988 18 E CA 0.644 57.026 56.400 -0.030 0.000 0.828 18 E CB 0.081 29.826 29.700 0.076 0.000 0.763 18 E HN 0.314 nan 8.360 nan 0.000 0.478 19 A N 0.768 123.535 122.820 -0.089 0.000 1.968 19 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 19 A C 2.083 179.641 177.584 -0.043 0.000 1.169 19 A CA 0.579 52.586 52.037 -0.051 0.000 0.638 19 A CB -0.310 18.661 19.000 -0.049 0.000 0.812 19 A HN 0.247 nan 8.150 nan 0.000 0.446 20 L N -0.828 120.340 121.223 -0.092 0.000 2.072 20 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 20 L C 2.502 179.330 176.870 -0.069 0.000 1.079 20 L CA 0.750 55.553 54.840 -0.062 0.000 0.752 20 L CB -0.524 41.470 42.059 -0.109 0.000 0.906 20 L HN 0.213 nan 8.230 nan 0.000 0.436 21 V N 0.301 120.033 119.914 -0.303 0.000 2.282 21 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 21 V C 2.355 178.328 176.094 -0.202 0.000 1.057 21 V CA 1.887 63.770 62.300 -0.695 0.000 1.032 21 V CB -0.359 30.975 31.823 -0.814 0.000 0.645 21 V HN 0.347 nan 8.190 nan 0.000 0.447 22 L N 0.083 121.297 121.223 -0.015 0.000 2.095 22 L HA -0.115 4.224 4.340 -0.000 0.000 0.204 22 L C 2.708 179.737 176.870 0.266 0.000 1.080 22 L CA 1.697 56.655 54.840 0.196 0.000 0.759 22 L CB -0.673 41.462 42.059 0.126 0.000 0.914 22 L HN 0.450 nan 8.230 nan 0.000 0.439 23 K N 0.416 120.922 120.400 0.176 0.000 2.103 23 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 23 K C 1.935 178.685 176.600 0.249 0.000 1.048 23 K CA 1.992 58.386 56.287 0.179 0.000 0.930 23 K CB -0.370 32.202 32.500 0.121 0.000 0.716 23 K HN 0.326 nan 8.250 nan 0.000 0.444 24 S N -0.976 114.945 115.700 0.369 0.000 2.496 24 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 24 S C 1.517 176.459 174.600 0.571 0.000 0.996 24 S CA -0.050 58.436 58.200 0.476 0.000 0.927 24 S CB -0.423 63.179 63.200 0.670 0.000 0.774 24 S HN 0.574 nan 8.310 nan 0.000 0.524 25 W N 2.602 124.135 121.300 0.389 0.000 2.576 25 W HA 0.422 5.081 4.660 -0.000 0.000 0.270 25 W C 2.394 179.008 176.519 0.159 0.000 1.255 25 W CA -0.106 57.436 57.345 0.329 0.000 1.314 25 W CB -0.561 29.100 29.460 0.335 0.000 1.101 25 W HN 0.336 nan 8.180 nan 0.000 0.595 26 A N 0.552 123.424 122.820 0.086 0.000 1.883 26 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 26 A C 1.929 179.469 177.584 -0.074 0.000 1.186 26 A CA 2.126 54.120 52.037 -0.071 0.000 0.624 26 A CB -0.977 18.037 19.000 0.024 0.000 0.822 26 A HN 0.184 nan 8.150 nan 0.000 0.444 27 I N -0.034 120.543 120.570 0.012 0.000 2.208 27 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 27 I C 2.407 178.492 176.117 -0.054 0.000 1.097 27 I CA 1.343 62.643 61.300 -0.000 0.000 1.363 27 I CB -1.363 36.672 38.000 0.058 0.000 1.051 27 I HN 0.316 nan 8.210 nan 0.000 0.413 28 L N 0.241 121.423 121.223 -0.068 0.000 2.156 28 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 28 L C 2.336 179.088 176.870 -0.197 0.000 1.095 28 L CA 0.909 55.670 54.840 -0.130 0.000 0.770 28 L CB -0.537 41.446 42.059 -0.126 0.000 0.914 28 L HN 0.209 nan 8.230 nan 0.000 0.439 29 K N 0.230 120.465 120.400 -0.276 0.000 2.362 29 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 29 K C 1.519 178.011 176.600 -0.181 0.000 1.046 29 K CA 0.616 56.727 56.287 -0.294 0.000 0.952 29 K CB -0.013 32.216 32.500 -0.453 0.000 0.753 29 K HN 0.240 nan 8.250 nan 0.000 0.466 30 K N 0.862 121.181 120.400 -0.135 0.000 2.487 30 K HA -0.034 4.286 4.320 -0.000 0.000 0.192 30 K C 0.045 176.599 176.600 -0.078 0.000 1.027 30 K CA 0.668 56.900 56.287 -0.092 0.000 1.054 30 K CB 0.267 32.725 32.500 -0.069 0.000 0.824 30 K HN 0.067 nan 8.250 nan 0.000 0.510 31 D N -0.332 120.014 120.400 -0.089 0.000 3.407 31 D HA 0.122 4.761 4.640 -0.000 0.000 0.291 31 D C 0.160 176.410 176.300 -0.085 0.000 1.309 31 D CA 0.006 53.962 54.000 -0.074 0.000 0.747 31 D CB 0.213 40.976 40.800 -0.062 0.000 1.343 31 D HN -0.243 nan 8.370 nan 0.000 0.631 32 S N -0.547 115.097 115.700 -0.094 0.000 2.383 32 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 32 S C 2.115 176.683 174.600 -0.054 0.000 1.030 32 S CA 1.220 59.364 58.200 -0.093 0.000 1.002 32 S CB 0.007 63.157 63.200 -0.083 0.000 0.829 32 S HN 0.547 nan 8.310 nan 0.000 0.467 33 A N 2.648 125.446 122.820 -0.038 0.000 1.845 33 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 33 A C 1.963 179.541 177.584 -0.010 0.000 1.195 33 A CA 1.558 53.584 52.037 -0.018 0.000 0.616 33 A CB -0.901 18.087 19.000 -0.020 0.000 0.832 33 A HN 0.571 nan 8.150 nan 0.000 0.443 34 N N -0.535 118.154 118.700 -0.020 0.000 2.166 34 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 34 N C 1.820 177.325 175.510 -0.008 0.000 1.019 34 N CA 1.308 54.350 53.050 -0.014 0.000 0.856 34 N CB -0.194 38.280 38.487 -0.023 0.000 0.993 34 N HN 0.627 nan 8.380 nan 0.000 0.426 35 I N 1.128 121.678 120.570 -0.033 0.000 2.353 35 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 35 I C 2.152 178.279 176.117 0.016 0.000 1.119 35 I CA 0.742 62.015 61.300 -0.044 0.000 1.417 35 I CB -0.091 37.834 38.000 -0.126 0.000 1.078 35 I HN -0.009 nan 8.210 nan 0.000 0.421 36 A N 0.848 123.687 122.820 0.031 0.000 2.125 36 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 36 A C 2.295 180.009 177.584 0.216 0.000 1.156 36 A CA 1.239 53.374 52.037 0.164 0.000 0.671 36 A CB -0.631 18.439 19.000 0.116 0.000 0.794 36 A HN 0.607 nan 8.150 nan 0.000 0.459 37 L N -0.290 121.006 121.223 0.122 0.000 2.168 37 L HA -0.020 4.319 4.340 -0.000 0.000 0.203 37 L C 2.714 179.648 176.870 0.107 0.000 1.078 37 L CA 1.477 56.376 54.840 0.098 0.000 0.780 37 L CB -0.488 41.595 42.059 0.040 0.000 0.939 37 L HN 0.630 nan 8.230 nan 0.000 0.451 38 R N -0.713 119.842 120.500 0.092 0.000 2.193 38 R HA -0.232 4.107 4.340 -0.000 0.000 0.229 38 R C 2.099 178.492 176.300 0.154 0.000 1.110 38 R CA 1.263 57.416 56.100 0.089 0.000 0.988 38 R CB -0.744 29.583 30.300 0.045 0.000 0.871 38 R HN 0.243 nan 8.270 nan 0.000 0.458 39 F N 1.036 121.028 119.950 0.069 0.000 2.039 39 F HA -0.124 4.402 4.527 -0.000 0.000 0.294 39 F C 1.928 177.742 175.800 0.023 0.000 1.130 39 F CA 0.907 58.958 58.000 0.085 0.000 1.189 39 F CB -0.698 38.464 39.000 0.269 0.000 0.983 39 F HN 0.027 nan 8.300 nan 0.000 0.471 40 W N -0.109 121.137 121.300 -0.090 0.000 2.611 40 W HA -0.107 4.553 4.660 -0.000 0.000 0.251 40 W C 1.710 178.200 176.519 -0.049 0.000 1.265 40 W CA 0.506 57.736 57.345 -0.192 0.000 1.295 40 W CB -0.209 29.128 29.460 -0.206 0.000 1.129 40 W HN 0.107 nan 8.180 nan 0.000 0.630 41 L N 0.422 121.687 121.223 0.071 0.000 2.354 41 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 41 L C 2.279 179.202 176.870 0.087 0.000 1.091 41 L CA 1.410 56.314 54.840 0.106 0.000 0.828 41 L CB -0.671 41.433 42.059 0.075 0.000 0.973 41 L HN -0.349 nan 8.230 nan 0.000 0.461 42 K N -0.003 120.396 120.400 -0.001 0.000 2.217 42 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 42 K C 1.790 178.348 176.600 -0.069 0.000 1.051 42 K CA 1.508 57.785 56.287 -0.016 0.000 0.952 42 K CB -0.216 32.270 32.500 -0.022 0.000 0.736 42 K HN 0.338 nan 8.250 nan 0.000 0.453 43 I N -0.591 119.839 120.570 -0.233 0.000 2.400 43 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 43 I C 1.871 177.911 176.117 -0.129 0.000 1.109 43 I CA 0.547 61.666 61.300 -0.303 0.000 1.425 43 I CB -0.269 37.249 38.000 -0.803 0.000 1.094 43 I HN 0.011 nan 8.210 nan 0.000 0.425 44 F N 2.235 122.102 119.950 -0.139 0.000 2.333 44 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 44 F C 2.416 178.210 175.800 -0.010 0.000 1.083 44 F CA 1.830 59.820 58.000 -0.017 0.000 1.395 44 F CB -0.125 38.897 39.000 0.037 0.000 1.056 44 F HN 0.153 nan 8.300 nan 0.000 0.529 45 E N -0.221 119.968 120.200 -0.018 0.000 2.051 45 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 45 E C 1.937 178.455 176.600 -0.136 0.000 0.979 45 E CA 1.683 58.048 56.400 -0.058 0.000 0.803 45 E CB -0.362 29.366 29.700 0.048 0.000 0.761 45 E HN 0.271 nan 8.360 nan 0.000 0.451 46 V N 0.986 120.839 119.914 -0.101 0.000 2.283 46 V HA 0.033 4.152 4.120 -0.000 0.000 0.243 46 V C 1.299 177.296 176.094 -0.162 0.000 1.039 46 V CA 1.349 63.579 62.300 -0.116 0.000 1.016 46 V CB -0.246 31.533 31.823 -0.072 0.000 0.650 46 V HN 0.411 nan 8.190 nan 0.000 0.449 47 A N -0.311 122.407 122.820 -0.169 0.000 2.709 47 A HA 0.640 4.959 4.320 -0.000 0.000 0.332 47 A C -1.787 175.681 177.584 -0.194 0.000 1.241 47 A CA -1.122 50.817 52.037 -0.163 0.000 0.782 47 A CB 0.856 19.791 19.000 -0.109 0.000 1.109 47 A HN 0.234 nan 8.150 nan 0.000 0.472 48 P HA -0.257 nan 4.420 nan 0.000 0.216 48 P C 1.888 179.151 177.300 -0.062 0.000 1.157 48 P CA 2.401 65.200 63.100 -0.502 0.000 0.880 48 P CB 0.170 31.559 31.700 -0.519 0.000 0.791 49 S N -1.231 114.461 115.700 -0.013 0.000 2.469 49 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 49 S C 1.915 176.624 174.600 0.181 0.000 0.998 49 S CA 1.058 59.308 58.200 0.085 0.000 0.957 49 S CB -1.145 62.090 63.200 0.058 0.000 0.764 49 S HN 0.133 nan 8.310 nan 0.000 0.514 50 A N 1.896 124.841 122.820 0.208 0.000 1.840 50 A HA 0.096 4.415 4.320 -0.000 0.000 0.214 50 A C 2.452 180.297 177.584 0.435 0.000 1.198 50 A CA 1.548 53.778 52.037 0.322 0.000 0.608 50 A CB -1.167 17.999 19.000 0.276 0.000 0.839 50 A HN 0.550 nan 8.150 nan 0.000 0.443 51 S N -0.120 115.870 115.700 0.484 0.000 2.481 51 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 51 S C 1.537 176.433 174.600 0.493 0.000 0.996 51 S CA 0.821 59.371 58.200 0.583 0.000 0.942 51 S CB -0.191 63.355 63.200 0.577 0.000 0.768 51 S HN 0.640 nan 8.310 nan 0.000 0.520 52 Q N 0.255 120.282 119.800 0.380 0.000 2.329 52 Q HA 0.236 4.576 4.340 -0.000 0.000 0.208 52 Q C 1.118 177.216 176.000 0.165 0.000 0.934 52 Q CA 0.296 56.254 55.803 0.257 0.000 0.951 52 Q CB -0.227 28.637 28.738 0.210 0.000 1.017 52 Q HN 0.585 nan 8.270 nan 0.000 0.490 53 M N -1.601 118.108 119.600 0.182 0.000 2.382 53 M HA 0.130 4.610 4.480 -0.000 0.000 0.247 53 M C 0.412 176.591 176.300 -0.202 0.000 1.104 53 M CA 0.403 55.720 55.300 0.029 0.000 1.030 53 M CB 0.481 33.056 32.600 -0.041 0.000 1.424 53 M HN 0.174 nan 8.290 nan 0.000 0.486 54 F N 0.055 120.035 119.950 0.050 0.000 2.698 54 F HA 0.217 4.744 4.527 -0.001 0.000 0.295 54 F C 1.540 177.379 175.800 0.065 0.000 1.124 54 F CA -0.067 57.939 58.000 0.009 0.000 1.426 54 F CB -0.239 38.720 39.000 -0.068 0.000 1.120 54 F HN -0.111 nan 8.300 nan 0.000 0.583 55 S N 0.659 116.464 115.700 0.175 0.000 2.537 55 S HA -0.016 4.454 4.470 -0.000 0.000 0.280 55 S C -0.362 174.237 174.600 -0.001 0.000 1.335 55 S CA -0.101 58.143 58.200 0.074 0.000 1.025 55 S CB -0.140 62.986 63.200 -0.123 0.000 0.836 55 S HN 0.218 nan 8.310 nan 0.000 0.523 56 F N 2.360 122.348 119.950 0.062 0.000 2.375 56 F HA 0.636 5.163 4.527 -0.000 0.000 0.361 56 F C -0.026 175.792 175.800 0.029 0.000 1.117 56 F CA -0.814 57.213 58.000 0.044 0.000 1.037 56 F CB 0.243 39.264 39.000 0.034 0.000 1.192 56 F HN 0.233 nan 8.300 nan 0.000 0.452 57 L N 2.284 123.607 121.223 0.167 0.000 2.186 57 L HA 0.223 4.562 4.340 -0.000 0.000 0.182 57 L C 2.337 179.261 176.870 0.090 0.000 1.190 57 L CA 0.253 55.162 54.840 0.114 0.000 1.051 57 L CB -0.804 41.280 42.059 0.041 0.000 2.162 57 L HN 0.732 nan 8.230 nan 0.000 0.494 58 R N 1.318 121.861 120.500 0.071 0.000 2.103 58 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 58 R C 1.466 177.800 176.300 0.057 0.000 1.132 58 R CA 2.576 58.709 56.100 0.054 0.000 0.925 58 R CB -0.164 30.165 30.300 0.048 0.000 0.842 58 R HN 0.311 nan 8.270 nan 0.000 0.430 59 N N 0.006 118.747 118.700 0.069 0.000 2.459 59 N HA -0.022 4.717 4.740 -0.000 0.000 0.181 59 N C 0.140 175.682 175.510 0.053 0.000 1.046 59 N CA 1.050 54.133 53.050 0.055 0.000 0.904 59 N CB 0.225 38.743 38.487 0.052 0.000 0.964 59 N HN 0.214 nan 8.380 nan 0.000 0.444 60 S N -0.455 115.297 115.700 0.087 0.000 3.358 60 S HA -0.171 4.298 4.470 -0.000 0.000 0.309 60 S C -0.746 173.867 174.600 0.021 0.000 1.247 60 S CA 0.746 58.997 58.200 0.085 0.000 0.961 60 S CB -1.127 62.104 63.200 0.052 0.000 1.074 60 S HN 0.440 nan 8.310 nan 0.000 0.625 61 D N 1.314 121.716 120.400 0.003 0.000 2.631 61 D HA 0.327 4.967 4.640 -0.000 0.000 0.227 61 D C 1.330 177.468 176.300 -0.270 0.000 1.146 61 D CA -0.097 53.849 54.000 -0.091 0.000 1.009 61 D CB 0.582 41.356 40.800 -0.042 0.000 1.057 61 D HN 0.195 nan 8.370 nan 0.000 0.509 62 V N 1.890 121.516 119.914 -0.479 0.000 2.282 62 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 62 V C -1.141 174.476 176.094 -0.794 0.000 1.057 62 V CA 1.302 62.917 62.300 -1.141 0.000 1.032 62 V CB -1.347 29.979 31.823 -0.830 0.000 0.645 62 V HN 0.391 nan 8.190 nan 0.000 0.447 63 P HA 0.074 nan 4.420 nan 0.000 0.274 63 P C 0.953 178.110 177.300 -0.239 0.000 1.264 63 P CA 0.322 63.253 63.100 -0.281 0.000 0.795 63 P CB 0.425 32.011 31.700 -0.190 0.000 1.064 64 L N -0.331 120.773 121.223 -0.198 0.000 2.130 64 L HA -0.051 4.289 4.340 -0.000 0.000 0.200 64 L C 2.226 179.026 176.870 -0.116 0.000 1.075 64 L CA 1.196 55.940 54.840 -0.160 0.000 0.768 64 L CB -0.815 41.130 42.059 -0.189 0.000 0.933 64 L HN 0.390 nan 8.230 nan 0.000 0.451 65 E N 0.344 120.485 120.200 -0.099 0.000 2.171 65 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 65 E C 1.911 178.470 176.600 -0.069 0.000 0.997 65 E CA 1.117 57.475 56.400 -0.070 0.000 0.810 65 E CB -0.078 29.587 29.700 -0.059 0.000 0.738 65 E HN 0.252 nan 8.360 nan 0.000 0.467 66 K N 1.543 121.892 120.400 -0.085 0.000 1.965 66 K HA -0.102 4.217 4.320 -0.000 0.000 0.218 66 K C 0.682 177.245 176.600 -0.062 0.000 1.048 66 K CA 1.236 57.477 56.287 -0.076 0.000 0.960 66 K CB -0.927 31.513 32.500 -0.100 0.000 0.732 66 K HN 0.340 nan 8.250 nan 0.000 0.444 67 N N 1.545 120.208 118.700 -0.063 0.000 2.412 67 N HA -0.016 4.724 4.740 -0.000 0.000 0.258 67 N C -2.288 173.191 175.510 -0.051 0.000 1.236 67 N CA -0.788 52.241 53.050 -0.035 0.000 0.882 67 N CB 0.900 39.392 38.487 0.009 0.000 1.066 67 N HN -0.060 nan 8.380 nan 0.000 0.465 68 P HA -0.113 nan 4.420 nan 0.000 0.223 68 P C 0.711 177.986 177.300 -0.042 0.000 1.151 68 P CA 0.974 64.057 63.100 -0.029 0.000 0.787 68 P CB 0.198 31.893 31.700 -0.007 0.000 0.788 69 K N -0.317 120.066 120.400 -0.028 0.000 2.113 69 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 69 K C 1.883 178.366 176.600 -0.196 0.000 1.047 69 K CA 1.241 57.524 56.287 -0.007 0.000 0.928 69 K CB -0.628 31.947 32.500 0.126 0.000 0.716 69 K HN 0.248 nan 8.250 nan 0.000 0.446 70 L N 0.661 121.649 121.223 -0.391 0.000 2.068 70 L HA -0.121 4.219 4.340 -0.000 0.000 0.204 70 L C 2.156 178.814 176.870 -0.353 0.000 1.076 70 L CA 1.117 55.536 54.840 -0.701 0.000 0.753 70 L CB -0.393 41.281 42.059 -0.642 0.000 0.910 70 L HN 0.069 nan 8.230 nan 0.000 0.439 71 K N -0.104 120.207 120.400 -0.149 0.000 2.063 71 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 71 K C 2.037 178.648 176.600 0.019 0.000 1.048 71 K CA 1.872 58.144 56.287 -0.024 0.000 0.928 71 K CB -0.519 31.975 32.500 -0.011 0.000 0.713 71 K HN 0.219 nan 8.250 nan 0.000 0.442 72 T N 0.204 114.754 114.554 -0.007 0.000 2.777 72 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 72 T C 1.706 176.446 174.700 0.066 0.000 1.040 72 T CA 1.104 63.225 62.100 0.034 0.000 1.141 72 T CB -0.260 68.621 68.868 0.021 0.000 0.868 72 T HN 0.305 nan 8.240 nan 0.000 0.444 73 H N 1.348 120.354 119.070 -0.107 0.000 2.395 73 H HA 0.196 4.752 4.556 -0.000 0.000 0.299 73 H C 2.386 177.757 175.328 0.071 0.000 1.070 73 H CA 1.356 57.339 56.048 -0.107 0.000 1.356 73 H CB -0.395 29.160 29.762 -0.345 0.000 1.401 73 H HN 0.329 nan 8.280 nan 0.000 0.524 74 A N 1.237 124.240 122.820 0.305 0.000 1.948 74 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 74 A C 2.605 180.557 177.584 0.614 0.000 1.177 74 A CA 1.657 54.172 52.037 0.795 0.000 0.636 74 A CB -0.558 18.876 19.000 0.723 0.000 0.815 74 A HN 0.329 nan 8.150 nan 0.000 0.449 75 M N 0.194 120.008 119.600 0.357 0.000 2.077 75 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 75 M C 2.627 179.119 176.300 0.321 0.000 1.070 75 M CA 2.177 57.658 55.300 0.302 0.000 1.125 75 M CB -1.027 31.687 32.600 0.190 0.000 1.339 75 M HN 0.672 nan 8.290 nan 0.000 0.409 76 S N -0.395 115.439 115.700 0.222 0.000 2.402 76 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 76 S C 1.907 176.617 174.600 0.184 0.000 1.021 76 S CA 1.098 59.388 58.200 0.150 0.000 0.974 76 S CB -0.835 62.382 63.200 0.028 0.000 0.800 76 S HN 0.247 nan 8.310 nan 0.000 0.484 77 V N 0.674 120.764 119.914 0.294 0.000 2.295 77 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 77 V C 2.223 178.452 176.094 0.224 0.000 1.049 77 V CA 2.064 64.556 62.300 0.320 0.000 1.024 77 V CB -0.905 31.285 31.823 0.612 0.000 0.648 77 V HN 0.502 nan 8.190 nan 0.000 0.447 78 F N -0.741 119.335 119.950 0.209 0.000 2.234 78 F HA -0.051 4.475 4.527 -0.000 0.000 0.296 78 F C 2.210 178.049 175.800 0.065 0.000 1.089 78 F CA 1.231 59.328 58.000 0.163 0.000 1.343 78 F CB -0.286 38.834 39.000 0.199 0.000 1.040 78 F HN -0.104 nan 8.300 nan 0.000 0.498 79 V N -0.349 119.735 119.914 0.283 0.000 2.379 79 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 79 V C 2.296 178.353 176.094 -0.061 0.000 1.044 79 V CA 1.660 64.010 62.300 0.083 0.000 1.036 79 V CB -0.439 31.521 31.823 0.229 0.000 0.664 79 V HN 0.299 nan 8.190 nan 0.000 0.453 80 M N -0.659 118.952 119.600 0.018 0.000 2.175 80 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 80 M C 2.194 178.452 176.300 -0.070 0.000 1.063 80 M CA 1.720 57.005 55.300 -0.025 0.000 1.119 80 M CB -0.397 32.204 32.600 0.001 0.000 1.377 80 M HN 0.317 nan 8.290 nan 0.000 0.415 81 T N -1.032 113.502 114.554 -0.033 0.000 2.995 81 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 81 T C 1.668 176.310 174.700 -0.097 0.000 1.091 81 T CA 0.775 62.865 62.100 -0.018 0.000 1.128 81 T CB -0.275 68.668 68.868 0.125 0.000 0.891 81 T HN 0.481 nan 8.240 nan 0.000 0.492 82 C N 1.241 120.414 119.300 -0.212 0.000 2.485 82 C HA 0.125 4.585 4.460 -0.000 0.000 0.277 82 C C 2.491 177.274 174.990 -0.346 0.000 1.376 82 C CA 0.241 58.999 59.018 -0.432 0.000 1.759 82 C CB -0.774 26.432 27.740 -0.891 0.000 1.970 82 C HN 0.581 nan 8.230 nan 0.000 0.509 83 E N 0.533 120.580 120.200 -0.256 0.000 2.158 83 E HA -0.025 4.324 4.350 -0.000 0.000 0.191 83 E C 2.255 178.748 176.600 -0.179 0.000 0.982 83 E CA 1.023 57.313 56.400 -0.183 0.000 0.823 83 E CB -0.116 29.511 29.700 -0.122 0.000 0.766 83 E HN 0.665 nan 8.360 nan 0.000 0.468 84 A N 1.566 124.265 122.820 -0.201 0.000 1.968 84 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 84 A C 2.385 179.741 177.584 -0.380 0.000 1.169 84 A CA 1.259 53.151 52.037 -0.242 0.000 0.638 84 A CB -0.478 18.395 19.000 -0.213 0.000 0.812 84 A HN 0.266 nan 8.150 nan 0.000 0.446 85 A N 0.289 122.861 122.820 -0.412 0.000 1.884 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 85 A C 2.525 179.943 177.584 -0.277 0.000 1.197 85 A CA 2.575 54.293 52.037 -0.531 0.000 0.637 85 A CB -1.147 17.722 19.000 -0.218 0.000 0.827 85 A HN 1.108 nan 8.150 nan 0.000 0.450 86 A N -1.024 121.698 122.820 -0.165 0.000 1.898 86 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 86 A C 2.144 179.676 177.584 -0.088 0.000 1.181 86 A CA 1.626 53.615 52.037 -0.081 0.000 0.620 86 A CB -0.587 18.366 19.000 -0.079 0.000 0.819 86 A HN 0.688 nan 8.150 nan 0.000 0.442 87 Q N -0.253 119.466 119.800 -0.135 0.000 1.993 87 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 87 Q C 2.133 178.043 176.000 -0.150 0.000 0.984 87 Q CA 1.570 57.296 55.803 -0.129 0.000 0.837 87 Q CB -0.460 28.192 28.738 -0.144 0.000 0.902 87 Q HN 0.655 nan 8.270 nan 0.000 0.423 88 L N 0.564 121.633 121.223 -0.257 0.000 2.021 88 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 88 L C 2.680 179.499 176.870 -0.084 0.000 1.074 88 L CA 1.564 56.243 54.840 -0.267 0.000 0.760 88 L CB -0.527 41.183 42.059 -0.582 0.000 0.889 88 L HN 0.190 nan 8.230 nan 0.000 0.433 89 R N 0.906 121.412 120.500 0.009 0.000 2.062 89 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 89 R C 2.207 178.532 176.300 0.042 0.000 1.136 89 R CA 1.870 58.057 56.100 0.144 0.000 0.948 89 R CB -0.487 29.944 30.300 0.218 0.000 0.845 89 R HN 0.189 nan 8.270 nan 0.000 0.430 90 K N -1.265 119.138 120.400 0.004 0.000 2.228 90 K HA 0.062 4.381 4.320 -0.000 0.000 0.202 90 K C 1.100 177.687 176.600 -0.022 0.000 1.051 90 K CA 1.229 57.511 56.287 -0.010 0.000 0.960 90 K CB 0.114 32.604 32.500 -0.016 0.000 0.743 90 K HN 0.320 nan 8.250 nan 0.000 0.458 91 A N -0.884 121.912 122.820 -0.039 0.000 2.242 91 A HA 0.302 4.621 4.320 -0.000 0.000 0.205 91 A C 1.132 178.684 177.584 -0.054 0.000 1.353 91 A CA 0.654 52.664 52.037 -0.045 0.000 1.005 91 A CB 0.594 19.562 19.000 -0.053 0.000 1.127 91 A HN 0.337 nan 8.150 nan 0.000 0.498 92 G N 0.293 109.052 108.800 -0.068 0.000 2.143 92 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.248 92 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.248 92 G C 0.011 174.837 174.900 -0.123 0.000 0.991 92 G CA 1.033 46.082 45.100 -0.085 0.000 0.689 92 G HN 1.290 nan 8.290 nan 0.000 0.522 93 K N -1.798 118.524 120.400 -0.130 0.000 2.551 93 K HA 0.705 5.025 4.320 -0.000 0.000 0.269 93 K C -0.380 176.132 176.600 -0.146 0.000 0.949 93 K CA -1.190 55.011 56.287 -0.143 0.000 0.849 93 K CB 1.764 34.209 32.500 -0.093 0.000 1.411 93 K HN 0.248 nan 8.250 nan 0.000 0.432 94 V N 2.160 121.986 119.914 -0.146 0.000 2.493 94 V HA 0.044 4.164 4.120 -0.000 0.000 0.292 94 V C 0.480 176.521 176.094 -0.089 0.000 1.016 94 V CA 0.758 62.984 62.300 -0.124 0.000 1.097 94 V CB 0.555 32.313 31.823 -0.108 0.000 0.947 94 V HN 0.949 nan 8.190 nan 0.000 0.479 95 T N 2.443 116.949 114.554 -0.081 0.000 3.377 95 T HA 0.416 4.766 4.350 -0.000 0.000 0.270 95 T C -0.487 174.184 174.700 -0.049 0.000 1.586 95 T CA -0.552 61.514 62.100 -0.057 0.000 1.487 95 T CB 0.092 68.930 68.868 -0.050 0.000 0.994 95 T HN 0.221 nan 8.240 nan 0.000 0.689 96 V N 2.576 122.461 119.914 -0.049 0.000 2.530 96 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 96 V C 1.171 177.251 176.094 -0.023 0.000 1.048 96 V CA -1.058 61.220 62.300 -0.036 0.000 0.997 96 V CB 0.506 32.306 31.823 -0.038 0.000 0.987 96 V HN 0.658 nan 8.190 nan 0.000 0.477 97 R N 2.815 123.306 120.500 -0.016 0.000 2.481 97 R HA -0.113 4.227 4.340 -0.000 0.000 0.291 97 R C 1.342 177.638 176.300 -0.007 0.000 0.934 97 R CA 0.526 56.620 56.100 -0.009 0.000 1.116 97 R CB -0.080 30.218 30.300 -0.004 0.000 0.895 97 R HN 0.990 nan 8.270 nan 0.000 0.410 98 D N 2.835 123.231 120.400 -0.007 0.000 2.157 98 D HA -0.231 4.409 4.640 -0.000 0.000 0.191 98 D C 1.208 177.510 176.300 0.003 0.000 1.004 98 D CA 2.893 56.891 54.000 -0.003 0.000 0.854 98 D CB 0.158 40.956 40.800 -0.003 0.000 0.936 98 D HN 0.722 nan 8.370 nan 0.000 0.446 99 T N -2.709 111.848 114.554 0.005 0.000 2.665 99 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 99 T C 2.134 176.844 174.700 0.016 0.000 1.035 99 T CA 2.282 64.388 62.100 0.010 0.000 1.151 99 T CB -1.304 67.570 68.868 0.010 0.000 0.862 99 T HN 0.108 nan 8.240 nan 0.000 0.438 100 T N 2.193 116.756 114.554 0.014 0.000 2.746 100 T HA 0.125 4.475 4.350 -0.000 0.000 0.267 100 T C 1.884 176.599 174.700 0.025 0.000 1.039 100 T CA 0.952 63.063 62.100 0.019 0.000 1.142 100 T CB -0.493 68.382 68.868 0.012 0.000 0.866 100 T HN 0.284 nan 8.240 nan 0.000 0.444 101 L N 0.115 121.346 121.223 0.015 0.000 2.275 101 L HA 0.008 4.347 4.340 -0.000 0.000 0.215 101 L C 2.448 179.336 176.870 0.030 0.000 1.119 101 L CA 1.113 55.962 54.840 0.015 0.000 0.790 101 L CB -0.243 41.813 42.059 -0.004 0.000 0.919 101 L HN 0.203 nan 8.230 nan 0.000 0.443 102 K N -0.569 119.848 120.400 0.030 0.000 2.284 102 K HA -0.050 4.269 4.320 -0.000 0.000 0.198 102 K C 2.133 178.763 176.600 0.050 0.000 1.048 102 K CA 0.191 56.499 56.287 0.036 0.000 0.987 102 K CB 0.182 32.697 32.500 0.025 0.000 0.800 102 K HN 0.132 nan 8.250 nan 0.000 0.486 103 R N 1.093 121.624 120.500 0.051 0.000 2.093 103 R HA 0.020 4.359 4.340 -0.000 0.000 0.224 103 R C 1.965 178.320 176.300 0.092 0.000 1.101 103 R CA 0.735 56.870 56.100 0.057 0.000 0.979 103 R CB -0.008 30.317 30.300 0.041 0.000 0.877 103 R HN 0.098 nan 8.270 nan 0.000 0.441 104 L N -0.174 121.122 121.223 0.122 0.000 2.056 104 L HA -0.037 4.302 4.340 -0.000 0.000 0.207 104 L C 2.469 179.536 176.870 0.327 0.000 1.078 104 L CA 1.484 56.460 54.840 0.227 0.000 0.749 104 L CB -0.650 41.504 42.059 0.158 0.000 0.901 104 L HN 0.465 nan 8.230 nan 0.000 0.433 105 G N -0.649 108.263 108.800 0.186 0.000 2.394 105 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 105 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 105 G C 1.762 176.765 174.900 0.171 0.000 1.176 105 G CA 0.649 45.855 45.100 0.176 0.000 0.786 105 G HN 0.436 nan 8.290 nan 0.000 0.533 106 A N 0.147 123.040 122.820 0.122 0.000 1.978 106 A HA -0.038 4.281 4.320 -0.000 0.000 0.220 106 A C 2.446 180.097 177.584 0.112 0.000 1.170 106 A CA 2.432 54.527 52.037 0.097 0.000 0.636 106 A CB -0.782 18.259 19.000 0.069 0.000 0.810 106 A HN 0.302 nan 8.150 nan 0.000 0.448 107 T N -1.571 113.056 114.554 0.123 0.000 2.942 107 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 107 T C 1.591 176.313 174.700 0.037 0.000 1.062 107 T CA 1.716 63.856 62.100 0.067 0.000 1.139 107 T CB -0.248 68.583 68.868 -0.061 0.000 0.883 107 T HN 0.759 nan 8.240 nan 0.000 0.468 108 H N -0.447 118.691 119.070 0.114 0.000 2.516 108 H HA 0.318 4.873 4.556 -0.001 0.000 0.284 108 H C 1.756 177.141 175.328 0.096 0.000 0.999 108 H CA 0.134 56.237 56.048 0.091 0.000 1.303 108 H CB -0.029 29.799 29.762 0.110 0.000 1.452 108 H HN 0.059 nan 8.280 nan 0.000 0.530 109 L N 1.481 122.842 121.223 0.229 0.000 2.017 109 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 109 L C 2.067 178.988 176.870 0.085 0.000 1.073 109 L CA 1.820 56.744 54.840 0.140 0.000 0.745 109 L CB -0.412 41.717 42.059 0.117 0.000 0.894 109 L HN 0.077 nan 8.230 nan 0.000 0.432 110 K N -2.000 118.450 120.400 0.082 0.000 2.360 110 K HA -0.220 4.099 4.320 -0.000 0.000 0.201 110 K C 0.869 177.394 176.600 -0.125 0.000 1.046 110 K CA 1.499 57.779 56.287 -0.012 0.000 0.940 110 K CB -0.096 32.416 32.500 0.020 0.000 0.748 110 K HN 0.437 nan 8.250 nan 0.000 0.465 111 Y N -0.984 119.260 120.300 -0.094 0.000 2.557 111 Y HA 0.230 4.779 4.550 -0.000 0.000 0.247 111 Y C 0.994 176.803 175.900 -0.152 0.000 1.164 111 Y CA 0.202 58.211 58.100 -0.152 0.000 1.218 111 Y CB 1.461 39.774 38.460 -0.244 0.000 1.210 111 Y HN 0.197 nan 8.280 nan 0.000 0.529 112 G N 0.696 109.498 108.800 0.003 0.000 2.160 112 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.251 112 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.251 112 G C -0.195 174.624 174.900 -0.136 0.000 1.008 112 G CA 0.271 45.357 45.100 -0.024 0.000 0.724 112 G HN 0.109 nan 8.290 nan 0.000 0.514 113 V N 0.625 120.427 119.914 -0.187 0.000 2.439 113 V HA 0.600 4.720 4.120 -0.000 0.000 0.271 113 V C 1.308 177.411 176.094 0.015 0.000 1.040 113 V CA 0.415 62.488 62.300 -0.378 0.000 1.002 113 V CB 0.768 32.395 31.823 -0.326 0.000 1.000 113 V HN 0.701 nan 8.190 nan 0.000 0.477 114 G N 2.602 111.587 108.800 0.309 0.000 2.938 114 G HA2 0.403 4.363 3.960 -0.000 0.000 0.258 114 G HA3 0.403 4.363 3.960 -0.000 0.000 0.258 114 G C 0.122 175.274 174.900 0.419 0.000 1.356 114 G CA -0.379 44.925 45.100 0.340 0.000 1.052 114 G HN 0.552 nan 8.290 nan 0.000 0.550 115 D N -0.121 120.478 120.400 0.332 0.000 2.178 115 D HA -0.053 4.586 4.640 -0.000 0.000 0.201 115 D C 2.539 178.983 176.300 0.240 0.000 0.980 115 D CA 1.400 55.588 54.000 0.313 0.000 0.842 115 D CB -0.217 40.689 40.800 0.176 0.000 0.948 115 D HN 0.349 nan 8.370 nan 0.000 0.472 116 A N 0.305 123.195 122.820 0.116 0.000 1.930 116 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 116 A C 1.715 179.280 177.584 -0.032 0.000 1.175 116 A CA 1.425 53.452 52.037 -0.018 0.000 0.627 116 A CB -0.814 18.101 19.000 -0.143 0.000 0.815 116 A HN 0.325 nan 8.150 nan 0.000 0.443 117 H N -2.144 116.949 119.070 0.037 0.000 2.395 117 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 117 H C 1.689 177.036 175.328 0.033 0.000 1.070 117 H CA 1.630 57.673 56.048 -0.009 0.000 1.356 117 H CB -0.262 29.451 29.762 -0.082 0.000 1.401 117 H HN 0.553 nan 8.280 nan 0.000 0.524 118 F N 1.156 121.280 119.950 0.290 0.000 2.146 118 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 118 F C 2.257 178.223 175.800 0.277 0.000 1.096 118 F CA 1.036 59.221 58.000 0.308 0.000 1.275 118 F CB 0.095 39.239 39.000 0.241 0.000 1.008 118 F HN 0.196 nan 8.300 nan 0.000 0.480 119 E N -0.014 120.399 120.200 0.354 0.000 2.028 119 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 119 E C 2.240 178.895 176.600 0.091 0.000 0.988 119 E CA 1.505 58.008 56.400 0.170 0.000 0.799 119 E CB -0.503 29.262 29.700 0.108 0.000 0.755 119 E HN 0.127 nan 8.360 nan 0.000 0.447 120 V N 1.289 121.240 119.914 0.061 0.000 2.439 120 V HA -0.248 3.871 4.120 -0.000 0.000 0.253 120 V C 2.221 178.339 176.094 0.040 0.000 1.074 120 V CA 1.410 63.729 62.300 0.032 0.000 1.076 120 V CB -0.416 31.388 31.823 -0.032 0.000 0.664 120 V HN 0.146 nan 8.190 nan 0.000 0.461 121 V N -0.592 119.342 119.914 0.034 0.000 2.788 121 V HA -0.140 3.980 4.120 -0.000 0.000 0.251 121 V C 2.306 178.366 176.094 -0.057 0.000 1.068 121 V CA 1.878 64.166 62.300 -0.020 0.000 1.090 121 V CB -0.388 31.517 31.823 0.136 0.000 0.710 121 V HN 0.569 nan 8.190 nan 0.000 0.467 122 K N 0.053 120.307 120.400 -0.243 0.000 2.062 122 K HA -0.177 4.142 4.320 -0.000 0.000 0.205 122 K C 2.120 178.605 176.600 -0.192 0.000 1.051 122 K CA 1.523 57.471 56.287 -0.564 0.000 0.941 122 K CB -0.284 31.830 32.500 -0.644 0.000 0.719 122 K HN 0.349 nan 8.250 nan 0.000 0.440 123 F N 1.298 121.150 119.950 -0.163 0.000 2.126 123 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 123 F C 1.879 177.634 175.800 -0.076 0.000 1.096 123 F CA 1.705 59.648 58.000 -0.095 0.000 1.255 123 F CB -0.442 38.513 39.000 -0.075 0.000 0.997 123 F HN 0.096 nan 8.300 nan 0.000 0.479 124 A N 0.535 123.301 122.820 -0.089 0.000 1.897 124 A HA -0.084 4.235 4.320 -0.000 0.000 0.215 124 A C 2.239 179.847 177.584 0.039 0.000 1.181 124 A CA 1.264 53.247 52.037 -0.090 0.000 0.620 124 A CB -1.246 17.735 19.000 -0.032 0.000 0.821 124 A HN 0.569 nan 8.150 nan 0.000 0.443 125 L N -0.274 121.001 121.223 0.086 0.000 2.021 125 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 125 L C 2.308 179.004 176.870 -0.290 0.000 1.074 125 L CA 1.895 56.594 54.840 -0.236 0.000 0.760 125 L CB -0.215 41.572 42.059 -0.453 0.000 0.889 125 L HN 0.431 nan 8.230 nan 0.000 0.433 126 L N -0.839 120.228 121.223 -0.260 0.000 2.240 126 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 126 L C 2.066 178.732 176.870 -0.340 0.000 1.106 126 L CA 1.242 55.959 54.840 -0.205 0.000 0.793 126 L CB -0.550 41.475 42.059 -0.057 0.000 0.927 126 L HN 0.397 nan 8.230 nan 0.000 0.446 127 D N -0.586 119.559 120.400 -0.425 0.000 2.149 127 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 127 D C 1.975 178.072 176.300 -0.337 0.000 0.972 127 D CA 1.310 55.035 54.000 -0.458 0.000 0.835 127 D CB 0.311 40.785 40.800 -0.542 0.000 0.966 127 D HN 0.055 nan 8.370 nan 0.000 0.476 128 T N 0.645 115.071 114.554 -0.214 0.000 2.622 128 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 128 T C 1.824 176.398 174.700 -0.209 0.000 1.047 128 T CA 1.087 63.113 62.100 -0.123 0.000 1.159 128 T CB -0.171 68.717 68.868 0.032 0.000 0.863 128 T HN 0.132 nan 8.240 nan 0.000 0.422 129 I N 1.561 121.975 120.570 -0.260 0.000 2.208 129 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 129 I C 2.388 178.249 176.117 -0.426 0.000 1.097 129 I CA 1.332 62.462 61.300 -0.283 0.000 1.363 129 I CB -1.200 36.572 38.000 -0.381 0.000 1.051 129 I HN 0.287 nan 8.210 nan 0.000 0.413 130 K N 0.871 120.775 120.400 -0.827 0.000 2.103 130 K HA -0.256 4.063 4.320 -0.000 0.000 0.207 130 K C 2.054 178.282 176.600 -0.620 0.000 1.048 130 K CA 1.828 57.396 56.287 -1.198 0.000 0.930 130 K CB 0.033 31.777 32.500 -1.260 0.000 0.716 130 K HN 0.180 nan 8.250 nan 0.000 0.444 131 E N 0.206 120.161 120.200 -0.408 0.000 2.107 131 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 131 E C 1.718 178.225 176.600 -0.154 0.000 0.982 131 E CA 1.058 57.316 56.400 -0.237 0.000 0.809 131 E CB 0.236 29.823 29.700 -0.189 0.000 0.756 131 E HN 0.273 nan 8.360 nan 0.000 0.459 132 E N 0.213 120.328 120.200 -0.142 0.000 2.046 132 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 132 E C 1.033 177.611 176.600 -0.037 0.000 0.982 132 E CA 0.808 57.158 56.400 -0.083 0.000 0.800 132 E CB -0.870 28.779 29.700 -0.084 0.000 0.756 132 E HN 0.277 nan 8.360 nan 0.000 0.449 133 V N 1.493 121.403 119.914 -0.006 0.000 2.775 133 V HA 0.226 4.345 4.120 -0.000 0.000 0.299 133 V C -2.333 173.804 176.094 0.072 0.000 1.062 133 V CA -1.773 60.575 62.300 0.079 0.000 1.063 133 V CB 0.654 32.599 31.823 0.203 0.000 0.994 133 V HN -0.077 nan 8.190 nan 0.000 0.483 134 P HA 0.181 nan 4.420 nan 0.000 0.271 134 P C 0.696 178.057 177.300 0.102 0.000 1.220 134 P CA 0.402 63.544 63.100 0.069 0.000 0.768 134 P CB 1.215 32.951 31.700 0.059 0.000 0.848 135 A N 3.842 126.707 122.820 0.074 0.000 2.159 135 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 135 A C 1.694 179.358 177.584 0.135 0.000 1.163 135 A CA 2.314 54.412 52.037 0.101 0.000 0.664 135 A CB -1.220 17.814 19.000 0.058 0.000 0.803 135 A HN 0.681 nan 8.150 nan 0.000 0.470 136 D N -1.270 119.194 120.400 0.107 0.000 2.091 136 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 136 D C 1.852 178.220 176.300 0.113 0.000 0.980 136 D CA 1.329 55.385 54.000 0.094 0.000 0.831 136 D CB -0.454 40.385 40.800 0.065 0.000 0.987 136 D HN 0.409 nan 8.370 nan 0.000 0.460 137 M N -0.822 118.859 119.600 0.135 0.000 2.175 137 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 137 M C 0.769 177.182 176.300 0.189 0.000 1.063 137 M CA 0.532 55.918 55.300 0.144 0.000 1.119 137 M CB -0.147 32.548 32.600 0.158 0.000 1.377 137 M HN 0.266 nan 8.290 nan 0.000 0.415 138 W N 2.764 124.096 121.300 0.054 0.000 2.251 138 W HA 0.175 4.835 4.660 -0.001 0.000 0.327 138 W C -0.490 176.057 176.519 0.048 0.000 1.361 138 W CA 0.557 57.938 57.345 0.059 0.000 1.234 138 W CB 0.567 30.051 29.460 0.039 0.000 1.212 138 W HN 0.099 nan 8.180 nan 0.000 0.557 139 S N 4.697 120.052 115.700 -0.575 0.000 2.537 139 S HA 0.402 4.872 4.470 -0.000 0.000 0.270 139 S C -2.294 171.926 174.600 -0.632 0.000 1.142 139 S CA -1.351 56.611 58.200 -0.398 0.000 0.870 139 S CB 2.548 65.632 63.200 -0.193 0.000 1.112 139 S HN 0.244 nan 8.310 nan 0.000 0.466 140 P HA -0.073 nan 4.420 nan 0.000 0.217 140 P C 1.616 178.745 177.300 -0.285 0.000 1.148 140 P CA 2.046 64.981 63.100 -0.275 0.000 0.828 140 P CB -0.113 31.525 31.700 -0.104 0.000 0.783 141 A N -0.802 121.874 122.820 -0.240 0.000 1.908 141 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 141 A C 2.266 179.714 177.584 -0.227 0.000 1.181 141 A CA 2.034 53.954 52.037 -0.195 0.000 0.627 141 A CB -1.494 17.413 19.000 -0.156 0.000 0.818 141 A HN 0.166 nan 8.150 nan 0.000 0.445 142 M N -0.657 118.745 119.600 -0.331 0.000 2.117 142 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 142 M C 2.134 178.284 176.300 -0.250 0.000 1.065 142 M CA 2.322 57.460 55.300 -0.270 0.000 1.114 142 M CB -0.155 32.270 32.600 -0.293 0.000 1.361 142 M HN 0.436 nan 8.290 nan 0.000 0.408 143 K N -1.018 118.958 120.400 -0.706 0.000 2.097 143 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 143 K C 1.990 178.603 176.600 0.022 0.000 1.050 143 K CA 1.657 57.757 56.287 -0.313 0.000 0.938 143 K CB -0.156 32.205 32.500 -0.231 0.000 0.718 143 K HN 0.295 nan 8.250 nan 0.000 0.442 144 S N -0.544 115.120 115.700 -0.059 0.000 2.461 144 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 144 S C 1.715 176.355 174.600 0.066 0.000 1.005 144 S CA 0.797 59.007 58.200 0.017 0.000 0.942 144 S CB -0.078 63.103 63.200 -0.032 0.000 0.776 144 S HN 0.469 nan 8.310 nan 0.000 0.514 145 A N -0.111 122.725 122.820 0.027 0.000 1.929 145 A HA 0.033 4.352 4.320 -0.000 0.000 0.216 145 A C 1.764 179.458 177.584 0.183 0.000 1.176 145 A CA 0.876 52.932 52.037 0.030 0.000 0.628 145 A CB -0.870 18.037 19.000 -0.156 0.000 0.816 145 A HN 0.755 nan 8.150 nan 0.000 0.444 146 W N 0.626 121.998 121.300 0.121 0.000 2.443 146 W HA -0.062 4.598 4.660 -0.000 0.000 0.296 146 W C 2.731 179.329 176.519 0.131 0.000 1.202 146 W CA 1.173 58.597 57.345 0.133 0.000 1.312 146 W CB -0.280 29.259 29.460 0.131 0.000 1.120 146 W HN 0.272 nan 8.180 nan 0.000 0.536 147 S N 0.608 116.503 115.700 0.325 0.000 2.372 147 S HA -0.261 4.208 4.470 -0.000 0.000 0.227 147 S C 1.556 176.297 174.600 0.236 0.000 1.044 147 S CA 1.730 60.064 58.200 0.224 0.000 1.050 147 S CB -0.648 62.647 63.200 0.158 0.000 0.901 147 S HN 0.298 nan 8.310 nan 0.000 0.447 148 E N 1.932 122.280 120.200 0.247 0.000 2.021 148 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 148 E C 2.521 179.251 176.600 0.217 0.000 1.015 148 E CA 1.393 57.962 56.400 0.281 0.000 0.824 148 E CB -0.912 29.056 29.700 0.446 0.000 0.762 148 E HN 0.526 nan 8.360 nan 0.000 0.454 149 A N 0.893 123.782 122.820 0.116 0.000 1.903 149 A HA -0.261 4.058 4.320 -0.000 0.000 0.219 149 A C 2.208 179.811 177.584 0.032 0.000 1.191 149 A CA 2.046 54.038 52.037 -0.076 0.000 0.638 149 A CB -1.092 17.844 19.000 -0.107 0.000 0.823 149 A HN 0.420 nan 8.150 nan 0.000 0.451 150 Y N 0.536 120.862 120.300 0.043 0.000 2.163 150 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 150 Y C 2.006 177.907 175.900 0.001 0.000 1.136 150 Y CA 1.902 60.026 58.100 0.041 0.000 1.147 150 Y CB -0.104 38.406 38.460 0.083 0.000 0.987 150 Y HN 0.335 nan 8.280 nan 0.000 0.509 151 D N -0.902 119.633 120.400 0.225 0.000 2.144 151 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 151 D C 1.646 177.878 176.300 -0.114 0.000 0.984 151 D CA 1.904 55.932 54.000 0.048 0.000 0.834 151 D CB -0.327 40.467 40.800 -0.011 0.000 0.955 151 D HN 0.552 nan 8.370 nan 0.000 0.465 152 H N -1.151 117.875 119.070 -0.073 0.000 2.562 152 H HA 0.137 4.693 4.556 -0.000 0.000 0.267 152 H C 1.734 176.963 175.328 -0.164 0.000 0.959 152 H CA 0.019 55.999 56.048 -0.114 0.000 1.204 152 H CB 0.449 30.144 29.762 -0.111 0.000 1.430 152 H HN -0.010 nan 8.280 nan 0.000 0.545 153 L N 0.003 121.175 121.223 -0.086 0.000 2.131 153 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 153 L C 1.721 178.431 176.870 -0.266 0.000 1.087 153 L CA 1.000 55.735 54.840 -0.175 0.000 0.767 153 L CB -0.236 41.703 42.059 -0.199 0.000 0.917 153 L HN 0.033 nan 8.230 nan 0.000 0.441 154 V N 0.404 120.084 119.914 -0.390 0.000 2.358 154 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 154 V C 2.862 178.693 176.094 -0.438 0.000 1.047 154 V CA 1.488 63.456 62.300 -0.554 0.000 1.035 154 V CB -1.435 29.973 31.823 -0.691 0.000 0.658 154 V HN 0.587 nan 8.190 nan 0.000 0.452 155 A N 0.112 122.764 122.820 -0.280 0.000 1.986 155 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 155 A C 2.404 179.912 177.584 -0.126 0.000 1.171 155 A CA 2.360 54.291 52.037 -0.177 0.000 0.640 155 A CB -0.697 18.236 19.000 -0.113 0.000 0.811 155 A HN 0.590 nan 8.150 nan 0.000 0.451 156 A N 0.061 122.811 122.820 -0.117 0.000 1.855 156 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 156 A C 1.957 179.488 177.584 -0.087 0.000 1.191 156 A CA 1.527 53.513 52.037 -0.086 0.000 0.613 156 A CB -0.499 18.451 19.000 -0.084 0.000 0.829 156 A HN 0.395 nan 8.150 nan 0.000 0.442 157 I N 0.350 120.846 120.570 -0.123 0.000 2.264 157 I HA -0.228 3.941 4.170 -0.000 0.000 0.248 157 I C 2.125 178.201 176.117 -0.069 0.000 1.111 157 I CA 1.506 62.752 61.300 -0.091 0.000 1.382 157 I CB -1.342 36.573 38.000 -0.142 0.000 1.060 157 I HN 0.356 nan 8.210 nan 0.000 0.418 158 K N 0.349 120.668 120.400 -0.135 0.000 2.147 158 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 158 K C 2.037 178.618 176.600 -0.030 0.000 1.049 158 K CA 0.917 57.153 56.287 -0.084 0.000 0.936 158 K CB -0.116 32.291 32.500 -0.156 0.000 0.722 158 K HN 0.460 nan 8.250 nan 0.000 0.446 159 Q N 0.334 120.112 119.800 -0.037 0.000 2.224 159 Q HA -0.109 4.230 4.340 -0.000 0.000 0.203 159 Q C 0.919 176.919 176.000 -0.001 0.000 0.970 159 Q CA 0.888 56.681 55.803 -0.018 0.000 0.865 159 Q CB 0.337 29.061 28.738 -0.023 0.000 0.922 159 Q HN 0.219 nan 8.270 nan 0.000 0.445 160 E N -0.681 119.523 120.200 0.006 0.000 2.463 160 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 160 E C 0.796 177.423 176.600 0.045 0.000 1.041 160 E CA 0.170 56.584 56.400 0.024 0.000 0.879 160 E CB 0.383 30.099 29.700 0.027 0.000 0.997 160 E HN 0.406 nan 8.360 nan 0.000 0.478 161 M N 0.406 120.036 119.600 0.049 0.000 2.333 161 M HA 0.104 4.584 4.480 -0.000 0.000 0.257 161 M C 0.004 176.337 176.300 0.055 0.000 1.078 161 M CA 0.253 55.596 55.300 0.072 0.000 1.005 161 M CB 0.415 33.077 32.600 0.103 0.000 1.444 161 M HN -0.145 nan 8.290 nan 0.000 0.496 162 K N -0.803 119.620 120.400 0.037 0.000 2.508 162 K HA 0.740 5.060 4.320 -0.000 0.000 0.260 162 K C -3.009 173.604 176.600 0.021 0.000 0.949 162 K CA -1.733 54.571 56.287 0.028 0.000 0.834 162 K CB 0.398 32.911 32.500 0.022 0.000 1.365 162 K HN -0.299 nan 8.250 nan 0.000 0.437 163 P HA -0.101 nan 4.420 nan 0.000 0.273 163 P C 0.331 177.637 177.300 0.011 0.000 1.248 163 P CA 0.046 63.155 63.100 0.014 0.000 0.817 163 P CB 0.257 31.964 31.700 0.013 0.000 0.995 164 A N -0.438 122.387 122.820 0.009 0.000 1.858 164 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 164 A C 0.878 178.465 177.584 0.005 0.000 1.190 164 A CA 1.341 53.382 52.037 0.006 0.000 0.617 164 A CB -1.257 17.747 19.000 0.005 0.000 0.827 164 A HN 0.683 nan 8.150 nan 0.000 0.443 165 E N 0.000 120.203 120.200 0.006 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.403 56.400 0.005 0.000 0.976 165 E CB 0.000 29.703 29.700 0.006 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440