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 3l4b_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKYIVIFGCG RLGSLIANLA SSSGHSVVVV DKNEYAFHRL NSEFSGFTVV DATA SEQUENCE GDAAEFETLK ECGMEKADMV FAFTNDDSTN FFISMNARYM FNVENVIARV DATA SEQUENCE YDPEKIKIFE ENGIKTICPA VLMIEKVKEF I 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.739 174.600 0.232 0.000 1.055 7 S CA 0.000 58.263 58.200 0.105 0.000 1.107 7 S CB 0.000 63.215 63.200 0.024 0.000 0.593 8 K N 2.908 123.574 120.400 0.443 0.000 2.258 8 K HA 0.300 4.619 4.320 -0.001 0.000 0.264 8 K C -0.756 175.980 176.600 0.227 0.000 1.007 8 K CA -0.337 56.089 56.287 0.232 0.000 0.941 8 K CB 0.570 33.066 32.500 -0.007 0.000 0.966 8 K HN 0.596 nan 8.250 nan 0.000 0.480 9 Y N 1.442 121.777 120.300 0.058 0.000 2.595 9 Y HA 0.354 4.903 4.550 -0.002 0.000 0.336 9 Y C -0.471 175.451 175.900 0.037 0.000 0.996 9 Y CA -1.012 57.114 58.100 0.044 0.000 1.260 9 Y CB 0.025 38.502 38.460 0.028 0.000 1.108 9 Y HN 0.379 nan 8.280 nan 0.000 0.509 10 I N 5.523 126.135 120.570 0.070 0.000 2.365 10 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 10 I C -0.260 175.918 176.117 0.102 0.000 1.004 10 I CA -1.066 60.309 61.300 0.126 0.000 1.311 10 I CB 0.938 38.996 38.000 0.096 0.000 1.401 10 I HN 0.409 nan 8.210 nan 0.000 0.491 11 V N 6.073 126.109 119.914 0.203 0.000 2.334 11 V HA 0.413 4.532 4.120 -0.001 0.000 0.281 11 V C 0.022 176.230 176.094 0.191 0.000 1.016 11 V CA -0.439 61.938 62.300 0.129 0.000 0.832 11 V CB 1.256 33.168 31.823 0.149 0.000 0.999 11 V HN 0.687 nan 8.190 nan 0.000 0.439 12 I N 4.924 125.540 120.570 0.077 0.000 2.321 12 I HA 0.502 4.671 4.170 -0.001 0.000 0.291 12 I C -0.311 175.834 176.117 0.047 0.000 0.998 12 I CA -0.770 60.614 61.300 0.140 0.000 1.227 12 I CB 0.571 38.574 38.000 0.006 0.000 1.368 12 I HN 0.495 nan 8.210 nan 0.000 0.466 13 F N 3.250 123.326 119.950 0.211 0.000 2.405 13 F HA 0.689 5.215 4.527 -0.001 0.000 0.355 13 F C 1.015 176.929 175.800 0.189 0.000 1.121 13 F CA -0.026 58.086 58.000 0.187 0.000 1.112 13 F CB 1.444 40.558 39.000 0.190 0.000 1.126 13 F HN 0.865 nan 8.300 nan 0.000 0.481 14 G N 2.187 111.144 108.800 0.261 0.000 3.405 14 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.676 14 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.676 14 G C -0.399 174.559 174.900 0.097 0.000 1.039 14 G CA -0.806 44.395 45.100 0.168 0.000 0.855 14 G HN 0.962 nan 8.290 nan 0.000 0.443 15 C N 4.652 123.944 119.300 -0.014 0.000 2.285 15 C HA 0.679 5.138 4.460 -0.001 0.000 0.361 15 C C 1.692 176.643 174.990 -0.066 0.000 1.361 15 C CA 0.551 59.538 59.018 -0.052 0.000 1.775 15 C CB -1.902 25.766 27.740 -0.119 0.000 2.409 15 C HN 1.209 nan 8.230 nan 0.000 0.572 16 G N 0.639 109.435 108.800 -0.007 0.000 2.509 16 G HA2 0.298 4.257 3.960 -0.001 0.000 0.269 16 G HA3 0.298 4.257 3.960 -0.001 0.000 0.269 16 G C 1.100 176.006 174.900 0.010 0.000 1.416 16 G CA -0.250 44.849 45.100 -0.003 0.000 1.052 16 G HN 0.390 nan 8.290 nan 0.000 0.542 17 R N -1.710 118.803 120.500 0.021 0.000 2.154 17 R HA -0.165 4.174 4.340 -0.001 0.000 0.236 17 R C 2.830 179.153 176.300 0.039 0.000 1.121 17 R CA 1.767 57.882 56.100 0.025 0.000 0.915 17 R CB -1.643 28.677 30.300 0.033 0.000 0.856 17 R HN 0.504 nan 8.270 nan 0.000 0.431 18 L N 0.059 121.333 121.223 0.086 0.000 2.072 18 L HA 0.175 4.514 4.340 -0.001 0.000 0.205 18 L C 2.613 179.543 176.870 0.100 0.000 1.079 18 L CA 2.178 57.094 54.840 0.128 0.000 0.752 18 L CB -1.665 40.537 42.059 0.237 0.000 0.906 18 L HN 0.689 nan 8.230 nan 0.000 0.436 19 G N -0.018 108.867 108.800 0.142 0.000 2.628 19 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.217 19 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.217 19 G C 1.914 176.770 174.900 -0.073 0.000 1.240 19 G CA 1.790 46.932 45.100 0.070 0.000 0.792 19 G HN 0.804 nan 8.290 nan 0.000 0.593 20 S N 0.669 116.337 115.700 -0.054 0.000 2.419 20 S HA -0.023 4.446 4.470 -0.001 0.000 0.235 20 S C 2.653 177.191 174.600 -0.103 0.000 1.019 20 S CA 2.172 60.318 58.200 -0.091 0.000 0.982 20 S CB -0.873 62.277 63.200 -0.084 0.000 0.789 20 S HN 1.014 nan 8.310 nan 0.000 0.490 21 L N 1.693 122.863 121.223 -0.089 0.000 2.042 21 L HA 0.198 4.537 4.340 -0.001 0.000 0.210 21 L C 3.511 180.293 176.870 -0.147 0.000 1.076 21 L CA 2.420 57.206 54.840 -0.090 0.000 0.749 21 L CB -2.307 39.716 42.059 -0.061 0.000 0.893 21 L HN 0.699 nan 8.230 nan 0.000 0.432 22 I N -0.834 119.583 120.570 -0.255 0.000 2.179 22 I HA 0.055 4.224 4.170 -0.001 0.000 0.242 22 I C 2.999 178.950 176.117 -0.276 0.000 1.088 22 I CA 2.803 63.859 61.300 -0.407 0.000 1.357 22 I CB -1.735 35.784 38.000 -0.801 0.000 1.051 22 I HN 0.764 nan 8.210 nan 0.000 0.409 23 A N 0.581 123.288 122.820 -0.189 0.000 1.908 23 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 23 A C 2.154 179.776 177.584 0.063 0.000 1.181 23 A CA 1.911 53.921 52.037 -0.045 0.000 0.627 23 A CB -0.891 18.074 19.000 -0.058 0.000 0.818 23 A HN 0.745 nan 8.150 nan 0.000 0.445 24 N N -0.155 118.543 118.700 -0.003 0.000 2.135 24 N HA -0.102 4.637 4.740 -0.001 0.000 0.186 24 N C 1.983 177.518 175.510 0.041 0.000 1.027 24 N CA 1.813 54.893 53.050 0.049 0.000 0.849 24 N CB -0.884 37.602 38.487 -0.003 0.000 1.002 24 N HN 0.432 nan 8.380 nan 0.000 0.425 25 L N 0.929 122.145 121.223 -0.012 0.000 2.131 25 L HA 0.142 4.481 4.340 -0.001 0.000 0.210 25 L C 2.648 179.533 176.870 0.025 0.000 1.092 25 L CA 2.288 57.122 54.840 -0.009 0.000 0.759 25 L CB -1.862 40.169 42.059 -0.047 0.000 0.903 25 L HN 0.314 nan 8.230 nan 0.000 0.435 26 A N -1.729 121.101 122.820 0.017 0.000 1.872 26 A HA -0.105 4.214 4.320 -0.001 0.000 0.214 26 A C 2.777 180.431 177.584 0.117 0.000 1.187 26 A CA 1.845 53.928 52.037 0.077 0.000 0.614 26 A CB -0.838 18.162 19.000 0.000 0.000 0.826 26 A HN 0.652 nan 8.150 nan 0.000 0.442 27 S N 0.267 116.019 115.700 0.087 0.000 2.368 27 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 27 S C 2.281 176.878 174.600 -0.004 0.000 1.029 27 S CA 2.021 60.228 58.200 0.013 0.000 0.988 27 S CB -0.512 62.732 63.200 0.072 0.000 0.838 27 S HN 0.825 nan 8.310 nan 0.000 0.462 28 S N 0.343 116.063 115.700 0.033 0.000 2.423 28 S HA 0.048 4.518 4.470 -0.001 0.000 0.231 28 S C 1.645 176.236 174.600 -0.016 0.000 1.014 28 S CA 1.097 59.303 58.200 0.009 0.000 0.965 28 S CB -0.482 62.731 63.200 0.022 0.000 0.785 28 S HN 0.394 nan 8.310 nan 0.000 0.495 29 S N 0.835 116.535 115.700 -0.001 0.000 2.671 29 S HA 0.446 4.916 4.470 -0.001 0.000 0.220 29 S C 1.289 175.753 174.600 -0.227 0.000 0.951 29 S CA 0.285 58.459 58.200 -0.043 0.000 0.932 29 S CB -0.275 62.980 63.200 0.092 0.000 0.777 29 S HN 1.046 nan 8.310 nan 0.000 0.508 30 G N 2.119 110.811 108.800 -0.180 0.000 2.176 30 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.252 30 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.252 30 G C -0.187 174.527 174.900 -0.309 0.000 1.024 30 G CA -0.197 44.767 45.100 -0.227 0.000 0.755 30 G HN 0.568 nan 8.290 nan 0.000 0.507 31 H N -0.087 118.944 119.070 -0.065 0.000 2.481 31 H HA 0.527 5.082 4.556 -0.001 0.000 0.339 31 H C 0.230 175.476 175.328 -0.137 0.000 1.131 31 H CA 0.123 56.130 56.048 -0.068 0.000 1.301 31 H CB 1.712 31.454 29.762 -0.034 0.000 1.476 31 H HN 0.135 nan 8.280 nan 0.000 0.529 32 S N 2.079 117.762 115.700 -0.030 0.000 2.448 32 S HA 0.247 4.716 4.470 -0.001 0.000 0.279 32 S C -0.180 174.227 174.600 -0.321 0.000 1.195 32 S CA -0.699 57.373 58.200 -0.214 0.000 1.051 32 S CB -0.443 62.614 63.200 -0.239 0.000 0.948 32 S HN 0.309 nan 8.310 nan 0.000 0.493 33 V N 5.717 125.445 119.914 -0.310 0.000 2.547 33 V HA 0.587 4.706 4.120 -0.001 0.000 0.299 33 V C -0.311 175.664 176.094 -0.199 0.000 1.040 33 V CA -0.708 61.465 62.300 -0.211 0.000 0.913 33 V CB 1.956 33.745 31.823 -0.056 0.000 0.992 33 V HN 0.605 nan 8.190 nan 0.000 0.449 34 V N 4.409 124.247 119.914 -0.126 0.000 2.443 34 V HA 0.408 4.528 4.120 -0.001 0.000 0.293 34 V C -0.451 175.608 176.094 -0.058 0.000 1.021 34 V CA -0.521 61.748 62.300 -0.052 0.000 0.848 34 V CB 1.970 33.781 31.823 -0.020 0.000 0.998 34 V HN 0.622 nan 8.190 nan 0.000 0.424 35 V N 6.034 125.924 119.914 -0.041 0.000 2.328 35 V HA 0.440 4.559 4.120 -0.001 0.000 0.278 35 V C -0.061 176.033 176.094 0.001 0.000 1.021 35 V CA -0.578 61.714 62.300 -0.013 0.000 0.838 35 V CB 1.639 33.504 31.823 0.070 0.000 0.999 35 V HN 0.608 nan 8.190 nan 0.000 0.447 36 V N 3.976 123.828 119.914 -0.104 0.000 2.427 36 V HA 0.595 4.714 4.120 -0.001 0.000 0.286 36 V C -0.253 175.900 176.094 0.097 0.000 1.034 36 V CA -0.349 61.914 62.300 -0.062 0.000 0.893 36 V CB 1.634 33.207 31.823 -0.417 0.000 0.982 36 V HN 0.911 nan 8.190 nan 0.000 0.452 37 D N 2.518 123.002 120.400 0.139 0.000 2.859 37 D HA 0.218 4.857 4.640 -0.001 0.000 0.223 37 D C 0.508 176.780 176.300 -0.047 0.000 1.218 37 D CA -0.656 53.315 54.000 -0.049 0.000 0.850 37 D CB 2.822 43.366 40.800 -0.427 0.000 1.656 37 D HN 0.474 nan 8.370 nan 0.000 0.484 38 K N 1.595 121.976 120.400 -0.033 0.000 2.113 38 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 38 K C 0.418 176.981 176.600 -0.062 0.000 1.047 38 K CA 1.434 57.712 56.287 -0.017 0.000 0.928 38 K CB -0.006 32.489 32.500 -0.009 0.000 0.716 38 K HN 0.529 nan 8.250 nan 0.000 0.446 39 N N -2.018 116.587 118.700 -0.157 0.000 2.242 39 N HA 0.052 4.791 4.740 -0.001 0.000 0.292 39 N C -0.075 175.230 175.510 -0.342 0.000 1.125 39 N CA -0.713 52.234 53.050 -0.172 0.000 0.783 39 N CB 1.756 40.170 38.487 -0.123 0.000 1.558 39 N HN -0.147 nan 8.380 nan 0.000 0.472 40 E N 0.842 120.917 120.200 -0.208 0.000 2.077 40 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 40 E C 1.753 178.129 176.600 -0.372 0.000 0.989 40 E CA 2.209 58.508 56.400 -0.169 0.000 0.800 40 E CB -0.507 29.207 29.700 0.023 0.000 0.746 40 E HN 0.693 nan 8.360 nan 0.000 0.452 41 Y N -0.102 120.000 120.300 -0.331 0.000 2.465 41 Y HA 0.057 4.606 4.550 -0.001 0.000 0.289 41 Y C 2.269 177.913 175.900 -0.426 0.000 1.150 41 Y CA 1.456 59.293 58.100 -0.438 0.000 1.293 41 Y CB -1.105 37.317 38.460 -0.064 0.000 0.977 41 Y HN 0.365 nan 8.280 nan 0.000 0.556 42 A N -0.525 122.021 122.820 -0.457 0.000 1.969 42 A HA 0.052 4.371 4.320 -0.001 0.000 0.218 42 A C 1.839 179.194 177.584 -0.382 0.000 1.169 42 A CA 1.356 53.147 52.037 -0.409 0.000 0.635 42 A CB -0.953 17.748 19.000 -0.499 0.000 0.810 42 A HN 0.707 nan 8.150 nan 0.000 0.445 43 F N 0.035 119.824 119.950 -0.267 0.000 2.546 43 F HA -0.021 4.506 4.527 -0.001 0.000 0.298 43 F C 1.947 177.614 175.800 -0.222 0.000 1.120 43 F CA 0.767 58.603 58.000 -0.273 0.000 1.456 43 F CB -1.161 37.668 39.000 -0.285 0.000 1.088 43 F HN 0.421 nan 8.300 nan 0.000 0.572 44 H N -0.315 118.765 119.070 0.016 0.000 2.422 44 H HA -0.106 4.449 4.556 -0.001 0.000 0.298 44 H C 2.091 177.392 175.328 -0.045 0.000 1.098 44 H CA 1.157 57.195 56.048 -0.016 0.000 1.315 44 H CB -0.068 29.677 29.762 -0.027 0.000 1.382 44 H HN 0.188 nan 8.280 nan 0.000 0.523 45 R N 0.424 120.953 120.500 0.048 0.000 2.235 45 R HA 0.048 4.387 4.340 -0.001 0.000 0.213 45 R C 0.817 177.072 176.300 -0.075 0.000 1.059 45 R CA 0.435 56.526 56.100 -0.014 0.000 0.997 45 R CB -0.243 30.036 30.300 -0.034 0.000 0.884 45 R HN 0.153 nan 8.270 nan 0.000 0.462 46 L N 2.061 123.203 121.223 -0.135 0.000 2.477 46 L HA 0.250 4.590 4.340 -0.001 0.000 0.272 46 L C 0.821 177.583 176.870 -0.180 0.000 1.157 46 L CA 0.434 55.083 54.840 -0.317 0.000 0.889 46 L CB -1.737 39.937 42.059 -0.643 0.000 1.158 46 L HN 0.476 nan 8.230 nan 0.000 0.473 47 N N 2.282 120.913 118.700 -0.116 0.000 2.260 47 N HA 0.238 4.977 4.740 -0.001 0.000 0.230 47 N C 1.433 176.963 175.510 0.032 0.000 1.323 47 N CA 0.432 53.472 53.050 -0.016 0.000 0.897 47 N CB -0.058 38.437 38.487 0.014 0.000 1.146 47 N HN 0.953 nan 8.380 nan 0.000 0.460 48 S N -0.310 115.414 115.700 0.040 0.000 2.354 48 S HA 0.026 4.495 4.470 -0.001 0.000 0.219 48 S C 1.649 176.301 174.600 0.086 0.000 1.035 48 S CA 1.631 59.862 58.200 0.052 0.000 1.037 48 S CB -0.605 62.615 63.200 0.033 0.000 0.956 48 S HN 1.115 nan 8.310 nan 0.000 0.428 49 E N 0.752 120.999 120.200 0.079 0.000 1.795 49 E HA 0.396 4.745 4.350 -0.001 0.000 0.261 49 E C -0.718 175.975 176.600 0.155 0.000 1.238 49 E CA -0.168 56.280 56.400 0.079 0.000 1.001 49 E CB -1.073 28.652 29.700 0.042 0.000 1.065 49 E HN 0.394 nan 8.360 nan 0.000 0.418 50 F N 1.621 121.553 119.950 -0.029 0.000 2.831 50 F HA 0.538 5.064 4.527 -0.001 0.000 0.346 50 F C 1.106 176.880 175.800 -0.044 0.000 1.224 50 F CA -0.045 57.931 58.000 -0.040 0.000 1.048 50 F CB 1.554 40.527 39.000 -0.045 0.000 1.339 50 F HN 0.222 nan 8.300 nan 0.000 0.514 51 S N 3.551 118.944 115.700 -0.511 0.000 2.524 51 S HA 0.368 4.837 4.470 -0.001 0.000 0.216 51 S C 1.158 175.450 174.600 -0.513 0.000 0.987 51 S CA 0.307 58.281 58.200 -0.377 0.000 0.909 51 S CB -0.404 62.649 63.200 -0.244 0.000 0.781 51 S HN 0.815 nan 8.310 nan 0.000 0.521 52 G N 0.256 108.400 108.800 -1.095 0.000 2.716 52 G HA2 0.408 4.367 3.960 -0.001 0.000 0.251 52 G HA3 0.408 4.367 3.960 -0.001 0.000 0.251 52 G C -0.422 174.356 174.900 -0.203 0.000 1.224 52 G CA -0.342 44.312 45.100 -0.744 0.000 0.891 52 G HN 0.278 nan 8.290 nan 0.000 0.561 53 F N 0.212 120.051 119.950 -0.186 0.000 2.432 53 F HA 0.646 5.172 4.527 -0.001 0.000 0.329 53 F C 0.518 176.258 175.800 -0.099 0.000 1.076 53 F CA -0.694 57.242 58.000 -0.107 0.000 1.018 53 F CB 2.129 41.062 39.000 -0.113 0.000 1.201 53 F HN 0.557 nan 8.300 nan 0.000 0.489 54 T N 2.368 116.169 114.554 -1.255 0.000 2.841 54 T HA 0.651 5.001 4.350 -0.001 0.000 0.285 54 T C -1.231 172.735 174.700 -1.224 0.000 0.991 54 T CA -0.793 60.615 62.100 -1.153 0.000 0.966 54 T CB 0.881 68.810 68.868 -1.565 0.000 0.962 54 T HN 0.433 nan 8.240 nan 0.000 0.438 55 V N 3.704 123.292 119.914 -0.544 0.000 2.350 55 V HA 0.410 4.529 4.120 -0.001 0.000 0.276 55 V C 0.285 176.404 176.094 0.042 0.000 1.028 55 V CA -0.896 61.289 62.300 -0.191 0.000 0.860 55 V CB 1.198 33.024 31.823 0.004 0.000 0.990 55 V HN 0.876 nan 8.190 nan 0.000 0.453 56 V N 4.225 124.186 119.914 0.079 0.000 2.498 56 V HA 0.926 5.045 4.120 -0.001 0.000 0.279 56 V C 0.779 176.936 176.094 0.105 0.000 1.048 56 V CA 0.473 62.872 62.300 0.165 0.000 0.967 56 V CB 0.737 32.650 31.823 0.149 0.000 0.988 56 V HN 1.202 nan 8.190 nan 0.000 0.473 57 G N 2.857 111.717 108.800 0.100 0.000 2.340 57 G HA2 0.237 4.196 3.960 -0.001 0.000 0.300 57 G HA3 0.237 4.196 3.960 -0.001 0.000 0.300 57 G C -1.817 173.151 174.900 0.114 0.000 1.488 57 G CA -0.828 44.331 45.100 0.099 0.000 0.878 57 G HN 0.554 nan 8.290 nan 0.000 0.618 58 D N 0.662 121.126 120.400 0.106 0.000 2.325 58 D HA 0.480 5.119 4.640 -0.001 0.000 0.251 58 D C 1.447 177.845 176.300 0.163 0.000 1.196 58 D CA 0.476 54.542 54.000 0.109 0.000 0.866 58 D CB 1.547 42.390 40.800 0.071 0.000 1.101 58 D HN 0.656 nan 8.370 nan 0.000 0.476 59 A N 3.677 126.622 122.820 0.208 0.000 2.172 59 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 59 A C 1.899 179.633 177.584 0.250 0.000 1.154 59 A CA 1.442 53.645 52.037 0.276 0.000 0.701 59 A CB -0.101 19.081 19.000 0.304 0.000 0.789 59 A HN 0.600 nan 8.150 nan 0.000 0.465 60 A N -0.412 122.481 122.820 0.123 0.000 2.072 60 A HA 0.095 4.414 4.320 -0.001 0.000 0.216 60 A C 0.900 178.489 177.584 0.008 0.000 1.156 60 A CA 0.088 52.069 52.037 -0.095 0.000 0.701 60 A CB -0.084 18.777 19.000 -0.232 0.000 0.816 60 A HN 0.577 nan 8.150 nan 0.000 0.458 61 E N -0.951 119.329 120.200 0.134 0.000 2.338 61 E HA 0.188 4.538 4.350 -0.001 0.000 0.272 61 E C 0.183 176.985 176.600 0.337 0.000 1.029 61 E CA -0.515 56.002 56.400 0.194 0.000 0.872 61 E CB 0.581 30.368 29.700 0.144 0.000 1.015 61 E HN 0.398 nan 8.360 nan 0.000 0.417 62 F N 3.408 123.492 119.950 0.223 0.000 2.146 62 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 62 F C 2.406 178.338 175.800 0.221 0.000 1.096 62 F CA 2.176 60.329 58.000 0.254 0.000 1.275 62 F CB -0.398 38.732 39.000 0.216 0.000 1.008 62 F HN 0.675 nan 8.300 nan 0.000 0.480 63 E N -0.502 119.774 120.200 0.127 0.000 2.267 63 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 63 E C 1.925 178.530 176.600 0.008 0.000 0.998 63 E CA 1.848 58.260 56.400 0.021 0.000 0.830 63 E CB -1.627 28.127 29.700 0.091 0.000 0.751 63 E HN 0.539 nan 8.360 nan 0.000 0.491 64 T N 0.034 114.629 114.554 0.070 0.000 2.809 64 T HA -0.049 4.300 4.350 -0.001 0.000 0.260 64 T C 2.253 177.007 174.700 0.090 0.000 1.039 64 T CA 1.307 63.471 62.100 0.107 0.000 1.141 64 T CB -0.370 68.603 68.868 0.176 0.000 0.869 64 T HN 0.345 nan 8.240 nan 0.000 0.437 65 L N 1.220 122.482 121.223 0.064 0.000 2.079 65 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 65 L C 2.948 179.703 176.870 -0.192 0.000 1.081 65 L CA 1.445 56.273 54.840 -0.019 0.000 0.752 65 L CB -1.517 40.550 42.059 0.014 0.000 0.896 65 L HN 0.362 nan 8.230 nan 0.000 0.433 66 K N -1.375 118.921 120.400 -0.175 0.000 2.097 66 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 66 K C 2.046 178.644 176.600 -0.002 0.000 1.050 66 K CA 1.217 57.480 56.287 -0.041 0.000 0.938 66 K CB -0.441 31.959 32.500 -0.165 0.000 0.718 66 K HN 0.696 nan 8.250 nan 0.000 0.442 67 E N -0.614 119.586 120.200 -0.001 0.000 2.268 67 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 67 E C 1.815 178.456 176.600 0.068 0.000 0.995 67 E CA 1.041 57.469 56.400 0.048 0.000 0.836 67 E CB -0.172 29.574 29.700 0.078 0.000 0.763 67 E HN 0.424 nan 8.360 nan 0.000 0.491 68 C N -0.206 119.111 119.300 0.028 0.000 2.495 68 C HA 0.153 4.612 4.460 -0.001 0.000 0.275 68 C C 1.514 176.543 174.990 0.064 0.000 1.392 68 C CA 0.398 59.435 59.018 0.032 0.000 1.766 68 C CB -0.868 26.844 27.740 -0.045 0.000 1.933 68 C HN 0.610 nan 8.230 nan 0.000 0.519 69 G N 1.079 109.882 108.800 0.005 0.000 2.333 69 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.296 69 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.296 69 G C 0.464 175.306 174.900 -0.096 0.000 1.059 69 G CA 0.404 45.497 45.100 -0.011 0.000 1.050 69 G HN 0.525 nan 8.290 nan 0.000 0.508 70 M N -0.404 119.088 119.600 -0.179 0.000 2.460 70 M HA -0.011 4.468 4.480 -0.001 0.000 0.263 70 M C 2.690 178.974 176.300 -0.026 0.000 1.071 70 M CA 2.030 57.216 55.300 -0.189 0.000 1.096 70 M CB -0.382 31.902 32.600 -0.527 0.000 1.408 70 M HN 0.705 nan 8.290 nan 0.000 0.463 71 E N 1.184 121.451 120.200 0.111 0.000 2.085 71 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 71 E C 1.986 178.544 176.600 -0.070 0.000 0.994 71 E CA 2.093 58.562 56.400 0.115 0.000 0.801 71 E CB -0.983 28.788 29.700 0.119 0.000 0.743 71 E HN 0.702 nan 8.360 nan 0.000 0.453 72 K N -0.376 119.870 120.400 -0.257 0.000 2.410 72 K HA 0.769 5.089 4.320 -0.001 0.000 0.200 72 K C 0.983 177.228 176.600 -0.592 0.000 1.023 72 K CA 0.541 56.574 56.287 -0.424 0.000 1.149 72 K CB -0.343 31.835 32.500 -0.536 0.000 0.859 72 K HN 0.812 nan 8.250 nan 0.000 0.514 73 A N 1.043 123.640 122.820 -0.372 0.000 2.331 73 A HA 0.491 4.810 4.320 -0.001 0.000 0.283 73 A C 0.082 177.669 177.584 0.005 0.000 1.142 73 A CA -0.285 51.689 52.037 -0.105 0.000 0.812 73 A CB 0.494 19.525 19.000 0.052 0.000 1.074 73 A HN 0.277 nan 8.150 nan 0.000 0.497 74 D N 1.021 121.476 120.400 0.092 0.000 2.216 74 D HA 0.123 4.762 4.640 -0.001 0.000 0.208 74 D C 0.127 176.438 176.300 0.019 0.000 0.960 74 D CA 1.434 55.464 54.000 0.050 0.000 0.861 74 D CB 0.127 40.970 40.800 0.071 0.000 0.985 74 D HN 0.583 nan 8.370 nan 0.000 0.493 75 M N 0.598 120.224 119.600 0.044 0.000 2.326 75 M HA 0.484 4.963 4.480 -0.001 0.000 0.292 75 M C -0.998 175.307 176.300 0.010 0.000 1.081 75 M CA -0.616 54.656 55.300 -0.046 0.000 0.919 75 M CB 3.128 35.683 32.600 -0.074 0.000 1.634 75 M HN -0.243 nan 8.290 nan 0.000 0.451 76 V N 3.012 122.885 119.914 -0.069 0.000 2.384 76 V HA 0.684 4.804 4.120 -0.001 0.000 0.287 76 V C -1.578 174.496 176.094 -0.033 0.000 1.020 76 V CA -0.467 61.881 62.300 0.080 0.000 0.850 76 V CB 1.172 33.067 31.823 0.120 0.000 0.987 76 V HN 0.705 nan 8.190 nan 0.000 0.436 77 F N 4.669 124.768 119.950 0.249 0.000 2.361 77 F HA 0.648 5.174 4.527 -0.002 0.000 0.364 77 F C 0.726 176.808 175.800 0.469 0.000 1.117 77 F CA -0.762 57.419 58.000 0.301 0.000 1.071 77 F CB 1.838 40.885 39.000 0.079 0.000 1.188 77 F HN 0.654 nan 8.300 nan 0.000 0.464 78 A N 4.548 127.694 122.820 0.543 0.000 2.415 78 A HA 0.473 4.792 4.320 -0.001 0.000 0.309 78 A C -0.633 177.238 177.584 0.477 0.000 1.356 78 A CA 0.032 52.312 52.037 0.405 0.000 0.998 78 A CB -0.562 18.557 19.000 0.199 0.000 1.145 78 A HN 0.730 nan 8.150 nan 0.000 0.545 79 F N 1.714 121.823 119.950 0.264 0.000 2.810 79 F HA 0.145 4.672 4.527 -0.001 0.000 0.353 79 F C 1.376 177.267 175.800 0.151 0.000 1.227 79 F CA 0.105 58.223 58.000 0.196 0.000 1.210 79 F CB 0.682 39.791 39.000 0.182 0.000 1.039 79 F HN 0.599 nan 8.300 nan 0.000 0.509 80 T N -2.421 112.264 114.554 0.217 0.000 2.788 80 T HA 0.114 4.463 4.350 -0.001 0.000 0.280 80 T C 1.281 176.026 174.700 0.076 0.000 0.984 80 T CA -0.346 61.842 62.100 0.148 0.000 0.972 80 T CB 0.829 69.783 68.868 0.143 0.000 1.039 80 T HN 0.260 nan 8.240 nan 0.000 0.530 81 N N -0.496 118.236 118.700 0.053 0.000 2.521 81 N HA 0.002 4.741 4.740 -0.001 0.000 0.188 81 N C -0.130 175.385 175.510 0.009 0.000 1.146 81 N CA 0.126 53.187 53.050 0.018 0.000 0.893 81 N CB -0.210 38.275 38.487 -0.003 0.000 0.975 81 N HN 0.702 nan 8.380 nan 0.000 0.451 82 D N 0.276 120.701 120.400 0.042 0.000 2.303 82 D HA 0.108 4.748 4.640 -0.001 0.000 0.236 82 D C -0.195 176.170 176.300 0.109 0.000 1.068 82 D CA -0.408 53.626 54.000 0.055 0.000 0.830 82 D CB 1.474 42.308 40.800 0.056 0.000 1.109 82 D HN -0.150 nan 8.370 nan 0.000 0.496 83 D N 1.733 122.206 120.400 0.122 0.000 2.084 83 D HA -0.138 4.501 4.640 -0.001 0.000 0.194 83 D C 1.799 178.304 176.300 0.341 0.000 0.990 83 D CA 1.180 55.311 54.000 0.219 0.000 0.826 83 D CB 0.074 40.987 40.800 0.189 0.000 0.971 83 D HN 0.321 nan 8.370 nan 0.000 0.453 84 S N 0.062 115.902 115.700 0.233 0.000 2.383 84 S HA -0.129 4.340 4.470 -0.001 0.000 0.229 84 S C 2.105 176.883 174.600 0.297 0.000 1.030 84 S CA 1.395 59.746 58.200 0.251 0.000 1.002 84 S CB -0.425 62.857 63.200 0.136 0.000 0.829 84 S HN 0.308 nan 8.310 nan 0.000 0.467 85 T N 2.945 117.625 114.554 0.210 0.000 2.643 85 T HA -0.089 4.260 4.350 -0.001 0.000 0.264 85 T C 1.764 176.611 174.700 0.246 0.000 1.045 85 T CA 1.410 63.626 62.100 0.194 0.000 1.155 85 T CB -0.616 68.327 68.868 0.125 0.000 0.863 85 T HN 0.290 nan 8.240 nan 0.000 0.420 86 N N 0.900 119.748 118.700 0.246 0.000 2.094 86 N HA -0.092 4.647 4.740 -0.001 0.000 0.191 86 N C 1.461 177.203 175.510 0.385 0.000 1.023 86 N CA 0.923 54.136 53.050 0.270 0.000 0.857 86 N CB -0.658 37.973 38.487 0.241 0.000 1.013 86 N HN 0.339 nan 8.380 nan 0.000 0.426 87 F N 0.610 120.751 119.950 0.318 0.000 2.075 87 F HA -0.138 4.389 4.527 -0.001 0.000 0.297 87 F C 2.187 177.991 175.800 0.006 0.000 1.113 87 F CA 1.070 59.064 58.000 -0.011 0.000 1.218 87 F CB -0.776 38.063 39.000 -0.269 0.000 0.984 87 F HN 0.024 nan 8.300 nan 0.000 0.472 88 F N 0.453 120.347 119.950 -0.093 0.000 2.102 88 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 88 F C 2.406 178.092 175.800 -0.189 0.000 1.105 88 F CA 2.108 60.000 58.000 -0.180 0.000 1.239 88 F CB -0.810 38.178 39.000 -0.019 0.000 0.991 88 F HN -0.101 nan 8.300 nan 0.000 0.474 89 I N -0.240 120.285 120.570 -0.074 0.000 2.118 89 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 89 I C 2.611 178.521 176.117 -0.345 0.000 1.070 89 I CA 1.683 62.786 61.300 -0.328 0.000 1.327 89 I CB -1.680 36.046 38.000 -0.457 0.000 1.034 89 I HN 0.353 nan 8.210 nan 0.000 0.405 90 S N -0.220 115.349 115.700 -0.219 0.000 2.368 90 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 90 S C 2.042 176.491 174.600 -0.252 0.000 1.030 90 S CA 1.634 59.734 58.200 -0.167 0.000 0.999 90 S CB -0.394 62.793 63.200 -0.021 0.000 0.844 90 S HN 0.432 nan 8.310 nan 0.000 0.459 91 M N 2.137 121.487 119.600 -0.416 0.000 2.117 91 M HA -0.060 4.419 4.480 -0.001 0.000 0.262 91 M C 1.844 178.052 176.300 -0.153 0.000 1.065 91 M CA 1.153 56.274 55.300 -0.298 0.000 1.114 91 M CB -1.616 30.656 32.600 -0.546 0.000 1.361 91 M HN 0.371 nan 8.290 nan 0.000 0.408 92 N N 0.411 118.932 118.700 -0.298 0.000 2.120 92 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 92 N C 1.756 177.356 175.510 0.150 0.000 1.024 92 N CA 1.570 54.580 53.050 -0.067 0.000 0.852 92 N CB -0.033 38.383 38.487 -0.118 0.000 1.003 92 N HN 0.322 nan 8.380 nan 0.000 0.424 93 A N 1.988 124.796 122.820 -0.019 0.000 1.883 93 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 93 A C 2.316 179.896 177.584 -0.006 0.000 1.186 93 A CA 1.135 53.177 52.037 0.008 0.000 0.624 93 A CB -0.427 18.531 19.000 -0.071 0.000 0.822 93 A HN 0.129 nan 8.150 nan 0.000 0.444 94 R N -1.592 118.819 120.500 -0.150 0.000 2.062 94 R HA -0.075 4.264 4.340 -0.001 0.000 0.229 94 R C 1.576 177.646 176.300 -0.383 0.000 1.128 94 R CA 1.794 57.684 56.100 -0.351 0.000 0.960 94 R CB -0.429 29.496 30.300 -0.625 0.000 0.855 94 R HN 0.649 nan 8.270 nan 0.000 0.432 95 Y N -1.901 118.372 120.300 -0.046 0.000 2.458 95 Y HA 0.148 4.697 4.550 -0.001 0.000 0.254 95 Y C 1.746 177.609 175.900 -0.062 0.000 1.120 95 Y CA 0.267 58.331 58.100 -0.060 0.000 1.282 95 Y CB 0.247 38.650 38.460 -0.095 0.000 1.109 95 Y HN -0.026 nan 8.280 nan 0.000 0.526 96 M N -2.340 117.315 119.600 0.093 0.000 2.449 96 M HA 0.250 4.729 4.480 -0.001 0.000 0.262 96 M C -0.017 176.117 176.300 -0.277 0.000 1.152 96 M CA 1.037 56.306 55.300 -0.051 0.000 1.104 96 M CB 0.394 33.006 32.600 0.021 0.000 1.416 96 M HN 0.102 nan 8.290 nan 0.000 0.519 97 F N -0.332 119.627 119.950 0.014 0.000 2.798 97 F HA 0.357 4.883 4.527 -0.002 0.000 0.328 97 F C 1.186 176.968 175.800 -0.030 0.000 1.098 97 F CA 0.195 58.197 58.000 0.003 0.000 1.172 97 F CB -0.960 38.045 39.000 0.009 0.000 1.072 97 F HN 0.199 nan 8.300 nan 0.000 0.555 98 N N 0.938 119.685 118.700 0.080 0.000 2.689 98 N HA -0.167 4.572 4.740 -0.001 0.000 0.263 98 N C -0.086 175.425 175.510 0.003 0.000 0.987 98 N CA 0.753 53.803 53.050 0.000 0.000 0.782 98 N CB -2.407 36.072 38.487 -0.013 0.000 0.903 98 N HN 0.073 nan 8.380 nan 0.000 0.547 99 V N -0.086 119.831 119.914 0.005 0.000 2.508 99 V HA 0.174 4.293 4.120 -0.001 0.000 0.281 99 V C 1.604 177.666 176.094 -0.053 0.000 1.041 99 V CA 0.104 62.396 62.300 -0.013 0.000 1.016 99 V CB 1.469 33.287 31.823 -0.008 0.000 0.984 99 V HN 0.763 nan 8.190 nan 0.000 0.478 100 E N 3.721 123.895 120.200 -0.043 0.000 2.031 100 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 100 E C 0.746 177.308 176.600 -0.063 0.000 0.994 100 E CA 1.181 57.551 56.400 -0.050 0.000 0.800 100 E CB 0.130 29.810 29.700 -0.032 0.000 0.752 100 E HN 0.702 nan 8.360 nan 0.000 0.447 101 N N -0.584 118.075 118.700 -0.069 0.000 2.469 101 N HA 0.350 5.089 4.740 -0.001 0.000 0.253 101 N C -1.120 174.307 175.510 -0.138 0.000 0.970 101 N CA 0.033 53.023 53.050 -0.099 0.000 0.940 101 N CB 1.546 39.968 38.487 -0.108 0.000 1.128 101 N HN 0.071 nan 8.380 nan 0.000 0.503 102 V N 2.720 122.559 119.914 -0.126 0.000 2.407 102 V HA 0.591 4.711 4.120 -0.001 0.000 0.291 102 V C -0.198 175.834 176.094 -0.103 0.000 1.018 102 V CA -0.767 61.459 62.300 -0.124 0.000 0.842 102 V CB 0.987 32.764 31.823 -0.076 0.000 0.996 102 V HN 0.425 nan 8.190 nan 0.000 0.426 103 I N 4.722 125.182 120.570 -0.183 0.000 2.378 103 I HA 0.776 4.945 4.170 -0.001 0.000 0.291 103 I C 0.437 176.671 176.117 0.195 0.000 0.992 103 I CA -0.547 60.728 61.300 -0.041 0.000 1.154 103 I CB 1.892 39.791 38.000 -0.169 0.000 1.315 103 I HN 0.754 nan 8.210 nan 0.000 0.448 104 A N 5.876 128.792 122.820 0.160 0.000 2.342 104 A HA 0.723 5.043 4.320 -0.001 0.000 0.323 104 A C -0.269 177.197 177.584 -0.195 0.000 1.125 104 A CA -0.795 51.288 52.037 0.077 0.000 0.785 104 A CB 0.982 20.063 19.000 0.135 0.000 1.221 104 A HN 0.749 nan 8.150 nan 0.000 0.463 105 R N 2.320 122.519 120.500 -0.501 0.000 2.216 105 R HA 0.489 4.829 4.340 -0.001 0.000 0.332 105 R C -1.609 174.442 176.300 -0.415 0.000 1.056 105 R CA -0.013 55.646 56.100 -0.735 0.000 0.901 105 R CB 0.315 29.804 30.300 -1.352 0.000 1.039 105 R HN 0.400 nan 8.270 nan 0.000 0.456 106 V N 6.623 126.309 119.914 -0.379 0.000 2.444 106 V HA 0.127 4.247 4.120 -0.001 0.000 0.294 106 V C 0.045 176.039 176.094 -0.167 0.000 1.022 106 V CA -0.697 61.398 62.300 -0.341 0.000 0.850 106 V CB 1.076 32.540 31.823 -0.598 0.000 0.992 106 V HN 0.825 nan 8.190 nan 0.000 0.426 107 Y N 2.834 123.044 120.300 -0.150 0.000 2.153 107 Y HA 0.062 4.611 4.550 -0.002 0.000 0.289 107 Y C 1.497 177.354 175.900 -0.072 0.000 1.119 107 Y CA 1.323 59.366 58.100 -0.095 0.000 1.116 107 Y CB 0.328 38.751 38.460 -0.061 0.000 1.004 107 Y HN 0.655 nan 8.280 nan 0.000 0.501 108 D N 1.097 121.605 120.400 0.180 0.000 2.346 108 D HA 0.041 4.680 4.640 -0.001 0.000 0.260 108 D C -1.997 174.298 176.300 -0.008 0.000 1.252 108 D CA -1.709 52.354 54.000 0.104 0.000 0.895 108 D CB 1.389 42.260 40.800 0.118 0.000 1.097 108 D HN 0.147 nan 8.370 nan 0.000 0.489 109 P HA -0.091 nan 4.420 nan 0.000 0.220 109 P C 1.010 178.296 177.300 -0.023 0.000 1.148 109 P CA 0.594 63.657 63.100 -0.062 0.000 0.803 109 P CB 0.420 32.078 31.700 -0.069 0.000 0.782 110 E N -0.001 120.198 120.200 -0.002 0.000 2.268 110 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 110 E C 1.573 178.188 176.600 0.027 0.000 0.995 110 E CA 0.986 57.392 56.400 0.010 0.000 0.836 110 E CB -0.186 29.521 29.700 0.012 0.000 0.763 110 E HN 0.400 nan 8.360 nan 0.000 0.491 111 K N 0.113 120.538 120.400 0.042 0.000 2.305 111 K HA 0.021 4.340 4.320 -0.001 0.000 0.199 111 K C 2.478 179.186 176.600 0.179 0.000 1.047 111 K CA 0.773 57.123 56.287 0.105 0.000 0.976 111 K CB -0.325 32.266 32.500 0.152 0.000 0.765 111 K HN 0.087 nan 8.250 nan 0.000 0.474 112 I N 2.266 122.866 120.570 0.050 0.000 2.181 112 I HA -0.367 3.802 4.170 -0.001 0.000 0.247 112 I C 2.644 178.847 176.117 0.142 0.000 1.081 112 I CA 2.860 64.172 61.300 0.021 0.000 1.340 112 I CB -2.130 35.847 38.000 -0.038 0.000 1.036 112 I HN 0.378 nan 8.210 nan 0.000 0.417 113 K N -0.241 120.223 120.400 0.106 0.000 2.009 113 K HA -0.157 4.162 4.320 -0.001 0.000 0.210 113 K C 2.528 179.209 176.600 0.135 0.000 1.049 113 K CA 1.927 58.273 56.287 0.099 0.000 0.929 113 K CB -1.730 30.803 32.500 0.055 0.000 0.714 113 K HN 0.987 nan 8.250 nan 0.000 0.440 114 I N -0.045 120.601 120.570 0.126 0.000 2.756 114 I HA 0.017 4.186 4.170 -0.001 0.000 0.262 114 I C 2.155 178.345 176.117 0.121 0.000 1.225 114 I CA 0.762 62.093 61.300 0.051 0.000 1.472 114 I CB -1.183 36.741 38.000 -0.126 0.000 1.094 114 I HN 0.508 nan 8.210 nan 0.000 0.454 115 F N 1.531 121.545 119.950 0.105 0.000 2.098 115 F HA 0.021 4.547 4.527 -0.002 0.000 0.294 115 F C 2.853 178.743 175.800 0.150 0.000 1.107 115 F CA 1.900 60.028 58.000 0.212 0.000 1.234 115 F CB -1.300 37.797 39.000 0.163 0.000 1.002 115 F HN 0.269 nan 8.300 nan 0.000 0.472 116 E N 0.185 120.566 120.200 0.301 0.000 2.204 116 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 116 E C 1.848 178.531 176.600 0.138 0.000 0.990 116 E CA 1.355 57.860 56.400 0.176 0.000 0.821 116 E CB -1.136 28.638 29.700 0.123 0.000 0.750 116 E HN 0.350 nan 8.360 nan 0.000 0.477 117 E N 0.451 120.734 120.200 0.139 0.000 2.409 117 E HA -0.043 4.306 4.350 -0.001 0.000 0.198 117 E C 1.008 177.691 176.600 0.138 0.000 1.024 117 E CA 0.651 57.118 56.400 0.111 0.000 0.861 117 E CB -0.121 29.630 29.700 0.086 0.000 0.788 117 E HN 0.622 nan 8.360 nan 0.000 0.521 118 N N -0.739 118.069 118.700 0.180 0.000 2.187 118 N HA 0.130 4.869 4.740 -0.001 0.000 0.212 118 N C 0.804 176.399 175.510 0.143 0.000 1.152 118 N CA 0.677 53.866 53.050 0.232 0.000 0.872 118 N CB 1.490 40.154 38.487 0.294 0.000 1.025 118 N HN 0.364 nan 8.380 nan 0.000 0.514 119 G N 0.975 109.840 108.800 0.109 0.000 2.298 119 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.287 119 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.287 119 G C 0.027 174.949 174.900 0.037 0.000 1.075 119 G CA 0.456 45.587 45.100 0.051 0.000 0.960 119 G HN 0.357 nan 8.290 nan 0.000 0.502 120 I N 0.081 120.721 120.570 0.117 0.000 2.390 120 I HA 0.767 4.936 4.170 -0.001 0.000 0.283 120 I C 0.692 176.899 176.117 0.151 0.000 1.016 120 I CA -1.264 60.123 61.300 0.144 0.000 1.151 120 I CB 0.627 38.795 38.000 0.280 0.000 1.293 120 I HN 0.332 nan 8.210 nan 0.000 0.458 121 K N 3.798 124.243 120.400 0.075 0.000 2.485 121 K HA 0.443 4.762 4.320 -0.001 0.000 0.277 121 K C 0.502 177.138 176.600 0.059 0.000 0.990 121 K CA 0.760 57.081 56.287 0.057 0.000 0.994 121 K CB 0.324 32.841 32.500 0.027 0.000 0.906 121 K HN 0.926 nan 8.250 nan 0.000 0.488 122 T N -1.803 112.766 114.554 0.025 0.000 2.861 122 T HA 0.486 4.835 4.350 -0.001 0.000 0.287 122 T C -0.326 174.360 174.700 -0.024 0.000 1.003 122 T CA -0.906 61.163 62.100 -0.053 0.000 0.977 122 T CB 0.957 69.731 68.868 -0.156 0.000 0.996 122 T HN 0.201 nan 8.240 nan 0.000 0.448 123 I N 2.152 122.704 120.570 -0.030 0.000 2.328 123 I HA 0.482 4.652 4.170 -0.001 0.000 0.287 123 I C 0.456 176.506 176.117 -0.111 0.000 1.012 123 I CA -1.202 60.099 61.300 0.002 0.000 1.195 123 I CB 0.156 38.259 38.000 0.172 0.000 1.350 123 I HN 1.150 nan 8.210 nan 0.000 0.464 124 C N 9.601 128.838 119.300 -0.106 0.000 2.298 124 C HA 0.590 5.049 4.460 -0.001 0.000 0.323 124 C C -0.499 174.406 174.990 -0.142 0.000 1.284 124 C CA -1.676 57.248 59.018 -0.157 0.000 1.577 124 C CB 1.340 28.984 27.740 -0.159 0.000 2.249 124 C HN 0.752 nan 8.230 nan 0.000 0.497 125 P HA -0.075 nan 4.420 nan 0.000 0.216 125 P C 1.427 178.620 177.300 -0.179 0.000 1.153 125 P CA 2.318 65.324 63.100 -0.157 0.000 0.848 125 P CB 0.062 31.654 31.700 -0.181 0.000 0.787 126 A N 0.623 123.279 122.820 -0.275 0.000 1.902 126 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 126 A C 2.706 180.212 177.584 -0.130 0.000 1.181 126 A CA 2.579 54.484 52.037 -0.220 0.000 0.623 126 A CB -1.848 16.986 19.000 -0.276 0.000 0.818 126 A HN 0.152 nan 8.150 nan 0.000 0.443 127 V N -0.425 119.417 119.914 -0.120 0.000 2.407 127 V HA 0.030 4.150 4.120 -0.001 0.000 0.248 127 V C 2.924 178.986 176.094 -0.054 0.000 1.055 127 V CA 3.068 65.322 62.300 -0.075 0.000 1.049 127 V CB -1.357 30.426 31.823 -0.068 0.000 0.662 127 V HN 0.753 nan 8.190 nan 0.000 0.455 128 L N -1.643 119.546 121.223 -0.056 0.000 2.093 128 L HA 0.099 4.438 4.340 -0.001 0.000 0.208 128 L C 2.867 179.718 176.870 -0.032 0.000 1.085 128 L CA 3.961 58.781 54.840 -0.033 0.000 0.755 128 L CB -1.671 40.374 42.059 -0.024 0.000 0.904 128 L HN 0.826 nan 8.230 nan 0.000 0.435 129 M N -1.092 118.480 119.600 -0.047 0.000 2.156 129 M HA -0.033 4.447 4.480 -0.001 0.000 0.264 129 M C 2.550 178.832 176.300 -0.030 0.000 1.067 129 M CA 2.179 57.457 55.300 -0.037 0.000 1.131 129 M CB -1.643 30.927 32.600 -0.049 0.000 1.368 129 M HN 0.494 nan 8.290 nan 0.000 0.416 130 I N 1.560 122.109 120.570 -0.035 0.000 2.399 130 I HA -0.217 3.952 4.170 -0.001 0.000 0.254 130 I C 3.031 179.138 176.117 -0.017 0.000 1.146 130 I CA 1.994 63.279 61.300 -0.026 0.000 1.412 130 I CB -2.335 35.648 38.000 -0.028 0.000 1.076 130 I HN 0.842 nan 8.210 nan 0.000 0.432 131 E N 0.715 120.905 120.200 -0.016 0.000 2.031 131 E HA -0.295 4.054 4.350 -0.001 0.000 0.193 131 E C 2.436 179.032 176.600 -0.008 0.000 0.994 131 E CA 2.180 58.574 56.400 -0.010 0.000 0.800 131 E CB -0.974 28.721 29.700 -0.008 0.000 0.752 131 E HN 0.750 nan 8.360 nan 0.000 0.447 132 K N 0.274 120.669 120.400 -0.008 0.000 2.057 132 K HA 0.225 4.544 4.320 -0.001 0.000 0.206 132 K C 2.513 179.110 176.600 -0.006 0.000 1.050 132 K CA 1.229 57.513 56.287 -0.006 0.000 0.935 132 K CB -1.190 31.307 32.500 -0.005 0.000 0.715 132 K HN 0.502 nan 8.250 nan 0.000 0.439 133 V N 0.962 120.871 119.914 -0.008 0.000 2.913 133 V HA -0.124 3.995 4.120 -0.001 0.000 0.260 133 V C 2.835 178.925 176.094 -0.006 0.000 1.098 133 V CA 2.605 64.901 62.300 -0.007 0.000 1.121 133 V CB -0.596 31.221 31.823 -0.010 0.000 0.714 133 V HN 0.711 nan 8.190 nan 0.000 0.487 134 K N -0.315 120.081 120.400 -0.006 0.000 2.155 134 K HA -0.069 4.251 4.320 -0.001 0.000 0.203 134 K C 2.045 178.643 176.600 -0.003 0.000 1.052 134 K CA 1.715 57.999 56.287 -0.005 0.000 0.948 134 K CB -1.238 31.259 32.500 -0.005 0.000 0.728 134 K HN 0.756 nan 8.250 nan 0.000 0.448 135 E N -0.755 119.444 120.200 -0.002 0.000 2.153 135 E HA 0.106 4.455 4.350 -0.001 0.000 0.194 135 E C 1.625 178.224 176.600 -0.001 0.000 0.988 135 E CA 1.115 57.514 56.400 -0.001 0.000 0.811 135 E CB -1.173 28.527 29.700 -0.001 0.000 0.746 135 E HN 1.124 nan 8.360 nan 0.000 0.466 136 F N 0.297 120.246 119.950 -0.001 0.000 2.659 136 F HA 0.617 5.143 4.527 -0.001 0.000 0.360 136 F C 0.729 176.528 175.800 -0.001 0.000 1.218 136 F CA 0.162 58.162 58.000 -0.001 0.000 1.317 136 F CB -1.279 37.720 39.000 -0.001 0.000 1.697 136 F HN 0.828 nan 8.300 nan 0.000 0.637 137 I N 0.000 120.570 120.570 -0.001 0.000 2.984 137 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 137 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 137 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494