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 3mlq_1_C DATA FIRST_RESID 17 DATA SEQUENCE PLTEIQVESY KKALQADVPP EKRENVGIQA AFKETFPIEE GXXXXGGLVL DATA SEQUENCE DFLEYRIGDP PFSQDECREK DLTYQAPLYA RLQLIHKDTG LIKEDEVFLG DATA SEQUENCE HLPLMTEDGS FIINGADRVI VSQXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXGGRTV GELMADQFRV GLARLARGVR ERMVMGSPDT DATA SEQUENCE LTPAKLVNSR PLEAALREFF SRSQLSQF 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.308 177.300 0.014 0.000 1.155 17 P CA 0.000 63.106 63.100 0.010 0.000 0.800 17 P CB 0.000 31.705 31.700 0.008 0.000 0.726 18 L N 0.894 122.125 121.223 0.013 0.000 1.988 18 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 18 L C 1.891 178.773 176.870 0.019 0.000 1.071 18 L CA 2.742 57.592 54.840 0.017 0.000 0.744 18 L CB -1.138 40.930 42.059 0.016 0.000 0.893 18 L HN 0.624 nan 8.230 nan 0.000 0.433 19 T N 0.056 114.616 114.554 0.011 0.000 2.685 19 T HA -0.194 4.155 4.350 -0.000 0.000 0.268 19 T C 1.672 176.377 174.700 0.008 0.000 1.034 19 T CA 1.800 63.903 62.100 0.004 0.000 1.149 19 T CB -0.268 68.596 68.868 -0.006 0.000 0.860 19 T HN 0.480 nan 8.240 nan 0.000 0.449 20 E N 0.667 120.873 120.200 0.011 0.000 2.047 20 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 20 E C 2.352 178.968 176.600 0.027 0.000 0.987 20 E CA 0.798 57.206 56.400 0.015 0.000 0.799 20 E CB -0.395 29.313 29.700 0.013 0.000 0.752 20 E HN 0.502 nan 8.360 nan 0.000 0.449 21 I N 1.184 121.772 120.570 0.030 0.000 2.127 21 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 21 I C 2.833 178.984 176.117 0.057 0.000 1.075 21 I CA 1.428 62.752 61.300 0.040 0.000 1.334 21 I CB -0.248 37.774 38.000 0.037 0.000 1.040 21 I HN 0.101 nan 8.210 nan 0.000 0.405 22 Q N 0.249 120.082 119.800 0.056 0.000 2.226 22 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 22 Q C 2.144 178.203 176.000 0.099 0.000 0.975 22 Q CA 1.369 57.221 55.803 0.081 0.000 0.866 22 Q CB 0.124 28.901 28.738 0.065 0.000 0.915 22 Q HN 0.368 nan 8.270 nan 0.000 0.440 23 V N 0.595 120.546 119.914 0.061 0.000 2.270 23 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 23 V C 2.207 178.369 176.094 0.113 0.000 1.043 23 V CA 1.836 64.177 62.300 0.067 0.000 1.014 23 V CB -0.552 31.286 31.823 0.026 0.000 0.645 23 V HN 0.365 nan 8.190 nan 0.000 0.447 24 E N 0.009 120.260 120.200 0.084 0.000 2.130 24 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 24 E C 2.513 179.170 176.600 0.095 0.000 0.998 24 E CA 1.720 58.167 56.400 0.079 0.000 0.806 24 E CB -0.338 29.396 29.700 0.056 0.000 0.738 24 E HN 0.520 nan 8.360 nan 0.000 0.459 25 S N -0.694 115.074 115.700 0.114 0.000 2.371 25 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 25 S C 1.861 176.553 174.600 0.153 0.000 1.029 25 S CA 0.675 58.945 58.200 0.117 0.000 0.978 25 S CB -0.230 63.043 63.200 0.122 0.000 0.833 25 S HN 0.346 nan 8.310 nan 0.000 0.466 26 Y N 2.077 122.432 120.300 0.092 0.000 2.242 26 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 26 Y C 2.150 178.113 175.900 0.105 0.000 1.137 26 Y CA 1.533 59.710 58.100 0.129 0.000 1.181 26 Y CB -0.105 38.452 38.460 0.163 0.000 0.989 26 Y HN 0.147 nan 8.280 nan 0.000 0.527 27 K N 0.059 120.560 120.400 0.169 0.000 2.057 27 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 27 K C 2.049 178.661 176.600 0.020 0.000 1.049 27 K CA 1.613 57.953 56.287 0.089 0.000 0.931 27 K CB -0.159 32.406 32.500 0.110 0.000 0.714 27 K HN 0.252 nan 8.250 nan 0.000 0.440 28 K N 0.663 121.078 120.400 0.024 0.000 2.097 28 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 28 K C 2.110 178.692 176.600 -0.030 0.000 1.049 28 K CA 1.240 57.533 56.287 0.009 0.000 0.933 28 K CB -0.141 32.372 32.500 0.021 0.000 0.717 28 K HN 0.139 nan 8.250 nan 0.000 0.442 29 A N 0.511 123.278 122.820 -0.088 0.000 1.883 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 29 A C 1.888 179.362 177.584 -0.183 0.000 1.186 29 A CA 1.548 53.486 52.037 -0.164 0.000 0.624 29 A CB -0.404 18.439 19.000 -0.261 0.000 0.822 29 A HN 0.147 nan 8.150 nan 0.000 0.444 30 L N -0.992 120.121 121.223 -0.184 0.000 2.375 30 L HA 0.057 4.397 4.340 -0.000 0.000 0.215 30 L C 0.820 177.745 176.870 0.091 0.000 1.108 30 L CA 0.716 55.497 54.840 -0.098 0.000 0.830 30 L CB -0.621 41.371 42.059 -0.111 0.000 0.959 30 L HN 0.471 nan 8.230 nan 0.000 0.457 31 Q N -0.395 119.441 119.800 0.060 0.000 2.417 31 Q HA -0.306 4.034 4.340 -0.000 0.000 0.350 31 Q C 1.351 177.405 176.000 0.091 0.000 1.364 31 Q CA 0.336 56.186 55.803 0.079 0.000 1.024 31 Q CB -1.140 27.653 28.738 0.092 0.000 1.235 31 Q HN 0.570 nan 8.270 nan 0.000 0.388 32 A N 0.552 123.423 122.820 0.085 0.000 1.897 32 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 32 A C 1.362 178.970 177.584 0.041 0.000 1.181 32 A CA 1.255 53.344 52.037 0.088 0.000 0.620 32 A CB 0.234 19.290 19.000 0.093 0.000 0.821 32 A HN 0.438 nan 8.150 nan 0.000 0.443 33 D N -0.245 120.175 120.400 0.033 0.000 2.336 33 D HA 0.241 4.881 4.640 -0.000 0.000 0.228 33 D C -0.525 175.775 176.300 -0.000 0.000 1.120 33 D CA 0.305 54.315 54.000 0.017 0.000 0.839 33 D CB 0.550 41.366 40.800 0.027 0.000 0.932 33 D HN 0.110 nan 8.370 nan 0.000 0.509 34 V N 1.855 121.761 119.914 -0.013 0.000 2.555 34 V HA 0.285 4.405 4.120 -0.000 0.000 0.302 34 V C -2.199 173.858 176.094 -0.062 0.000 1.038 34 V CA -1.918 60.365 62.300 -0.028 0.000 0.887 34 V CB 2.222 34.035 31.823 -0.017 0.000 0.991 34 V HN -0.120 nan 8.190 nan 0.000 0.434 35 P HA 0.195 nan 4.420 nan 0.000 0.268 35 P C -2.143 175.091 177.300 -0.109 0.000 1.204 35 P CA -1.236 61.813 63.100 -0.085 0.000 0.768 35 P CB 0.201 31.862 31.700 -0.064 0.000 0.842 36 P HA -0.285 nan 4.420 nan 0.000 0.218 36 P C 1.568 178.798 177.300 -0.118 0.000 1.152 36 P CA 2.398 65.389 63.100 -0.182 0.000 0.857 36 P CB -0.392 31.177 31.700 -0.219 0.000 0.787 37 E N -0.229 119.913 120.200 -0.097 0.000 2.153 37 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 37 E C 1.838 178.410 176.600 -0.047 0.000 0.988 37 E CA 2.021 58.380 56.400 -0.069 0.000 0.811 37 E CB -1.494 28.169 29.700 -0.061 0.000 0.746 37 E HN 0.432 nan 8.360 nan 0.000 0.466 38 K N 0.624 120.997 120.400 -0.045 0.000 2.593 38 K HA 0.415 4.735 4.320 -0.000 0.000 0.208 38 K C 0.657 177.245 176.600 -0.021 0.000 1.051 38 K CA -0.272 55.998 56.287 -0.028 0.000 1.111 38 K CB -0.233 32.252 32.500 -0.024 0.000 0.849 38 K HN 0.328 nan 8.250 nan 0.000 0.479 39 R N 2.199 122.684 120.500 -0.024 0.000 2.216 39 R HA 0.155 4.495 4.340 -0.000 0.000 0.332 39 R C -0.395 175.918 176.300 0.021 0.000 1.056 39 R CA -0.508 55.589 56.100 -0.005 0.000 0.901 39 R CB 0.716 31.005 30.300 -0.018 0.000 1.039 39 R HN 0.449 nan 8.270 nan 0.000 0.456 40 E N 1.715 121.930 120.200 0.026 0.000 2.408 40 E HA -0.072 4.278 4.350 -0.000 0.000 0.259 40 E C -0.325 176.305 176.600 0.049 0.000 1.110 40 E CA -0.073 56.346 56.400 0.032 0.000 0.929 40 E CB 0.548 30.263 29.700 0.025 0.000 0.971 40 E HN 0.421 nan 8.360 nan 0.000 0.438 41 N N 0.831 119.560 118.700 0.048 0.000 2.498 41 N HA 0.111 4.851 4.740 -0.000 0.000 0.277 41 N C -1.417 174.119 175.510 0.044 0.000 1.208 41 N CA -0.010 53.075 53.050 0.059 0.000 1.029 41 N CB 0.147 38.666 38.487 0.053 0.000 1.403 41 N HN 0.075 nan 8.380 nan 0.000 0.500 42 V N 0.786 120.727 119.914 0.044 0.000 3.120 42 V HA 0.670 4.790 4.120 -0.000 0.000 0.303 42 V C 0.940 177.028 176.094 -0.010 0.000 1.238 42 V CA -0.296 62.014 62.300 0.016 0.000 1.008 42 V CB 1.341 33.172 31.823 0.014 0.000 1.064 42 V HN 0.728 nan 8.190 nan 0.000 0.434 43 G N 2.273 111.043 108.800 -0.051 0.000 2.622 43 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.307 43 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.307 43 G C 0.935 175.710 174.900 -0.209 0.000 1.226 43 G CA 0.808 45.834 45.100 -0.124 0.000 0.997 43 G HN 0.787 nan 8.290 nan 0.000 0.551 44 I N 0.808 121.168 120.570 -0.351 0.000 2.264 44 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 44 I C 2.916 178.890 176.117 -0.238 0.000 1.111 44 I CA 2.459 63.373 61.300 -0.644 0.000 1.382 44 I CB -0.328 37.127 38.000 -0.910 0.000 1.060 44 I HN 0.597 nan 8.210 nan 0.000 0.418 45 Q N 1.218 121.055 119.800 0.062 0.000 2.084 45 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 45 Q C 2.110 178.213 176.000 0.172 0.000 0.978 45 Q CA 2.272 58.256 55.803 0.301 0.000 0.844 45 Q CB -0.280 28.636 28.738 0.297 0.000 0.898 45 Q HN 0.484 nan 8.270 nan 0.000 0.426 46 A N 0.127 122.984 122.820 0.063 0.000 1.968 46 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 46 A C 2.264 179.851 177.584 0.004 0.000 1.169 46 A CA 1.513 53.574 52.037 0.039 0.000 0.638 46 A CB -1.051 17.955 19.000 0.011 0.000 0.812 46 A HN 0.499 nan 8.150 nan 0.000 0.446 47 A N -0.601 122.177 122.820 -0.070 0.000 1.873 47 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 47 A C 1.926 179.454 177.584 -0.093 0.000 1.193 47 A CA 1.739 53.716 52.037 -0.100 0.000 0.629 47 A CB -0.893 18.015 19.000 -0.154 0.000 0.826 47 A HN 0.455 nan 8.150 nan 0.000 0.447 48 F N -0.322 119.544 119.950 -0.139 0.000 2.161 48 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 48 F C 2.277 177.990 175.800 -0.144 0.000 1.089 48 F CA 2.041 59.850 58.000 -0.318 0.000 1.282 48 F CB -0.151 38.188 39.000 -1.101 0.000 1.010 48 F HN 0.124 nan 8.300 nan 0.000 0.485 49 K N 0.076 120.560 120.400 0.139 0.000 2.418 49 K HA -0.060 4.260 4.320 -0.000 0.000 0.195 49 K C 1.171 177.859 176.600 0.147 0.000 1.035 49 K CA 0.734 57.143 56.287 0.204 0.000 1.003 49 K CB 0.039 32.665 32.500 0.210 0.000 0.793 49 K HN 0.398 nan 8.250 nan 0.000 0.494 50 E N -1.703 118.549 120.200 0.086 0.000 2.501 50 E HA 0.072 4.422 4.350 -0.000 0.000 0.201 50 E C 0.355 176.959 176.600 0.006 0.000 1.016 50 E CA 0.198 56.624 56.400 0.044 0.000 0.920 50 E CB 0.906 30.616 29.700 0.017 0.000 1.023 50 E HN -0.042 nan 8.360 nan 0.000 0.474 51 T N -0.287 114.275 114.554 0.014 0.000 2.955 51 T HA 0.224 4.574 4.350 -0.000 0.000 0.251 51 T C -0.342 174.225 174.700 -0.221 0.000 1.002 51 T CA -0.011 62.016 62.100 -0.121 0.000 0.970 51 T CB 0.143 68.905 68.868 -0.178 0.000 1.091 51 T HN 0.035 nan 8.240 nan 0.000 0.495 52 F N 3.083 123.070 119.950 0.061 0.000 2.493 52 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 52 F C -2.460 173.414 175.800 0.123 0.000 1.126 52 F CA -2.175 55.895 58.000 0.116 0.000 0.937 52 F CB 2.138 41.269 39.000 0.218 0.000 1.146 52 F HN -0.144 nan 8.300 nan 0.000 0.442 53 P HA 0.499 nan 4.420 nan 0.000 0.298 53 P C -1.010 176.345 177.300 0.092 0.000 1.334 53 P CA -0.505 62.743 63.100 0.246 0.000 0.942 53 P CB 2.454 34.259 31.700 0.174 0.000 1.162 54 I N 2.041 122.653 120.570 0.068 0.000 2.287 54 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 54 I C 0.508 176.635 176.117 0.016 0.000 1.069 54 I CA -0.264 61.029 61.300 -0.012 0.000 1.237 54 I CB 0.336 38.298 38.000 -0.063 0.000 1.418 54 I HN 0.190 nan 8.210 nan 0.000 0.481 55 E N 6.128 126.333 120.200 0.008 0.000 2.167 55 E HA 0.294 4.644 4.350 -0.000 0.000 0.284 55 E C -0.655 175.942 176.600 -0.006 0.000 1.016 55 E CA -0.346 56.057 56.400 0.006 0.000 0.817 55 E CB 1.127 30.833 29.700 0.011 0.000 1.080 55 E HN 0.353 nan 8.360 nan 0.000 0.397 56 E N 2.121 122.316 120.200 -0.007 0.000 2.255 56 E HA 0.545 4.895 4.350 -0.000 0.000 0.256 56 E C -0.300 176.298 176.600 -0.004 0.000 0.887 56 E CA -0.500 55.895 56.400 -0.009 0.000 0.782 56 E CB 1.787 31.479 29.700 -0.013 0.000 1.214 56 E HN 0.735 nan 8.360 nan 0.000 0.417 63 G N 0.482 109.309 108.800 0.045 0.000 2.744 63 G HA2 0.584 4.544 3.960 -0.000 0.000 0.309 63 G HA3 0.584 4.544 3.960 -0.000 0.000 0.309 63 G C -0.677 174.223 174.900 0.001 0.000 1.328 63 G CA -0.455 44.658 45.100 0.022 0.000 1.034 63 G HN 0.478 nan 8.290 nan 0.000 0.518 64 L N 2.071 123.279 121.223 -0.024 0.000 2.350 64 L HA 0.555 4.895 4.340 -0.000 0.000 0.275 64 L C 0.134 176.978 176.870 -0.043 0.000 1.099 64 L CA -0.728 54.066 54.840 -0.077 0.000 0.808 64 L CB 1.770 43.777 42.059 -0.088 0.000 1.149 64 L HN 0.234 nan 8.230 nan 0.000 0.442 65 V N 4.421 124.306 119.914 -0.049 0.000 2.525 65 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 65 V C -0.669 175.435 176.094 0.016 0.000 1.034 65 V CA -0.717 61.582 62.300 -0.000 0.000 0.863 65 V CB 1.941 33.775 31.823 0.018 0.000 0.999 65 V HN 0.476 nan 8.190 nan 0.000 0.423 66 L N 4.416 125.680 121.223 0.068 0.000 2.280 66 L HA 0.778 5.118 4.340 -0.000 0.000 0.287 66 L C -0.640 176.386 176.870 0.261 0.000 1.023 66 L CA 0.439 55.362 54.840 0.137 0.000 0.819 66 L CB 1.187 43.343 42.059 0.162 0.000 1.212 66 L HN 0.791 nan 8.230 nan 0.000 0.420 67 D N 3.339 123.862 120.400 0.205 0.000 2.419 67 D HA 0.379 5.019 4.640 -0.000 0.000 0.234 67 D C -1.478 174.871 176.300 0.082 0.000 1.014 67 D CA -0.322 53.809 54.000 0.219 0.000 0.919 67 D CB 1.543 42.412 40.800 0.114 0.000 1.366 67 D HN 0.279 nan 8.370 nan 0.000 0.490 68 F N 2.997 122.857 119.950 -0.149 0.000 2.450 68 F HA 0.440 4.967 4.527 -0.000 0.000 0.332 68 F C -0.734 174.951 175.800 -0.192 0.000 1.093 68 F CA -0.584 57.191 58.000 -0.376 0.000 1.003 68 F CB 1.000 39.640 39.000 -0.600 0.000 1.151 68 F HN 0.285 nan 8.300 nan 0.000 0.474 69 L N 2.782 123.334 121.223 -1.118 0.000 2.586 69 L HA 0.378 4.718 4.340 -0.000 0.000 0.204 69 L C -0.503 175.710 176.870 -1.095 0.000 1.053 69 L CA 0.782 55.103 54.840 -0.865 0.000 0.856 69 L CB -0.171 41.623 42.059 -0.441 0.000 1.192 69 L HN 0.783 nan 8.230 nan 0.000 0.484 70 E N -1.690 117.829 120.200 -1.134 0.000 2.388 70 E HA 0.328 4.678 4.350 -0.000 0.000 0.281 70 E C -1.547 174.847 176.600 -0.342 0.000 1.046 70 E CA -0.838 55.125 56.400 -0.728 0.000 0.825 70 E CB 1.210 30.654 29.700 -0.426 0.000 1.243 70 E HN -0.008 nan 8.360 nan 0.000 0.438 71 Y N -0.080 120.144 120.300 -0.128 0.000 2.631 71 Y HA 0.806 5.356 4.550 0.000 0.000 0.328 71 Y C -0.692 175.201 175.900 -0.012 0.000 1.118 71 Y CA -1.197 56.850 58.100 -0.088 0.000 1.206 71 Y CB 1.540 39.868 38.460 -0.220 0.000 1.337 71 Y HN 0.542 nan 8.280 nan 0.000 0.515 72 R N 2.102 122.797 120.500 0.325 0.000 2.564 72 R HA 0.547 4.887 4.340 -0.000 0.000 0.284 72 R C -1.853 174.667 176.300 0.367 0.000 1.031 72 R CA -0.737 55.489 56.100 0.209 0.000 0.904 72 R CB 2.291 32.668 30.300 0.128 0.000 1.199 72 R HN 0.807 nan 8.270 nan 0.000 0.443 73 I N 1.790 122.533 120.570 0.288 0.000 2.355 73 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 73 I C 1.035 177.253 176.117 0.168 0.000 0.999 73 I CA -0.564 60.885 61.300 0.249 0.000 1.163 73 I CB 1.893 40.033 38.000 0.233 0.000 1.316 73 I HN 0.722 nan 8.210 nan 0.000 0.454 74 G N 4.824 113.732 108.800 0.180 0.000 2.583 74 G HA2 0.066 4.026 3.960 -0.000 0.000 0.275 74 G HA3 0.066 4.026 3.960 -0.000 0.000 0.275 74 G C -0.398 174.548 174.900 0.075 0.000 1.342 74 G CA -0.326 44.846 45.100 0.121 0.000 1.030 74 G HN 0.539 nan 8.290 nan 0.000 0.520 75 D N 0.271 120.695 120.400 0.041 0.000 2.225 75 D HA 0.308 4.948 4.640 -0.000 0.000 0.249 75 D C -1.930 174.359 176.300 -0.018 0.000 1.052 75 D CA -0.793 53.213 54.000 0.010 0.000 0.909 75 D CB 1.622 42.423 40.800 0.002 0.000 1.186 75 D HN 0.038 nan 8.370 nan 0.000 0.431 76 P HA 0.107 nan 4.420 nan 0.000 0.267 76 P C -2.094 175.159 177.300 -0.077 0.000 1.205 76 P CA -0.961 62.061 63.100 -0.130 0.000 0.765 76 P CB 0.530 32.025 31.700 -0.343 0.000 0.828 77 P HA 0.013 nan 4.420 nan 0.000 0.218 77 P C -0.078 176.923 177.300 -0.498 0.000 1.152 77 P CA 1.109 64.019 63.100 -0.318 0.000 0.826 77 P CB 0.146 31.610 31.700 -0.393 0.000 0.790 78 F N -0.711 119.279 119.950 0.068 0.000 2.495 78 F HA 0.433 4.960 4.527 0.000 0.000 0.327 78 F C 1.195 177.119 175.800 0.205 0.000 1.103 78 F CA -1.000 57.064 58.000 0.106 0.000 0.949 78 F CB 1.418 40.475 39.000 0.094 0.000 1.142 78 F HN -0.273 nan 8.300 nan 0.000 0.457 79 S N 1.220 117.131 115.700 0.351 0.000 2.608 79 S HA 0.060 4.530 4.470 -0.000 0.000 0.261 79 S C 1.245 175.994 174.600 0.249 0.000 1.314 79 S CA -0.263 58.136 58.200 0.333 0.000 0.992 79 S CB 1.071 64.379 63.200 0.180 0.000 0.935 79 S HN 0.828 nan 8.310 nan 0.000 0.564 80 Q N 0.680 120.462 119.800 -0.029 0.000 2.062 80 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 80 Q C 1.414 177.327 176.000 -0.145 0.000 0.996 80 Q CA 2.432 57.991 55.803 -0.406 0.000 0.859 80 Q CB -0.127 28.323 28.738 -0.479 0.000 0.920 80 Q HN 0.667 nan 8.270 nan 0.000 0.415 81 D N -0.258 120.106 120.400 -0.060 0.000 2.091 81 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 81 D C 1.700 178.006 176.300 0.010 0.000 0.980 81 D CA 0.884 54.868 54.000 -0.027 0.000 0.831 81 D CB -0.145 40.648 40.800 -0.013 0.000 0.987 81 D HN 0.290 nan 8.370 nan 0.000 0.460 82 E N 0.107 120.343 120.200 0.059 0.000 2.147 82 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 82 E C 2.122 178.757 176.600 0.058 0.000 1.005 82 E CA 1.225 57.681 56.400 0.093 0.000 0.810 82 E CB 0.099 29.915 29.700 0.193 0.000 0.736 82 E HN 0.237 nan 8.360 nan 0.000 0.460 83 C N -0.069 119.279 119.300 0.080 0.000 2.462 83 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 83 C C 2.616 177.597 174.990 -0.016 0.000 1.253 83 C CA 0.532 59.572 59.018 0.037 0.000 1.713 83 C CB -1.003 26.816 27.740 0.130 0.000 2.049 83 C HN 0.464 nan 8.230 nan 0.000 0.477 84 R N 1.003 121.492 120.500 -0.019 0.000 2.083 84 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 84 R C 2.180 178.463 176.300 -0.028 0.000 1.137 84 R CA 1.766 57.850 56.100 -0.027 0.000 0.951 84 R CB -0.433 29.846 30.300 -0.036 0.000 0.851 84 R HN 0.701 nan 8.270 nan 0.000 0.434 85 E N 0.267 120.454 120.200 -0.023 0.000 2.058 85 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 85 E C 1.702 178.281 176.600 -0.034 0.000 0.997 85 E CA 1.142 57.529 56.400 -0.021 0.000 0.801 85 E CB -0.078 29.616 29.700 -0.009 0.000 0.746 85 E HN 0.207 nan 8.360 nan 0.000 0.450 86 K N -0.015 120.352 120.400 -0.055 0.000 2.358 86 K HA -0.030 4.290 4.320 -0.000 0.000 0.197 86 K C -0.607 175.930 176.600 -0.106 0.000 1.025 86 K CA 0.232 56.468 56.287 -0.086 0.000 1.104 86 K CB 0.633 33.057 32.500 -0.126 0.000 0.855 86 K HN -0.025 nan 8.250 nan 0.000 0.531 87 D N 0.543 120.892 120.400 -0.085 0.000 2.988 87 D HA -0.166 4.474 4.640 -0.000 0.000 0.221 87 D C -0.593 175.647 176.300 -0.100 0.000 1.122 87 D CA 0.743 54.699 54.000 -0.073 0.000 0.821 87 D CB -1.550 39.215 40.800 -0.059 0.000 1.098 87 D HN 0.218 nan 8.370 nan 0.000 0.433 88 L N 0.034 121.173 121.223 -0.141 0.000 2.358 88 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 88 L C 1.177 178.020 176.870 -0.044 0.000 1.032 88 L CA -0.535 54.203 54.840 -0.170 0.000 0.805 88 L CB 1.170 42.973 42.059 -0.426 0.000 1.253 88 L HN -0.209 nan 8.230 nan 0.000 0.452 89 T N -0.664 113.886 114.554 -0.006 0.000 2.909 89 T HA 0.159 4.509 4.350 -0.000 0.000 0.289 89 T C -0.762 174.038 174.700 0.167 0.000 1.005 89 T CA 0.000 62.137 62.100 0.061 0.000 1.084 89 T CB 0.467 69.342 68.868 0.012 0.000 0.975 89 T HN 0.264 nan 8.240 nan 0.000 0.509 90 Y N 4.536 124.873 120.300 0.062 0.000 2.594 90 Y HA 0.359 4.909 4.550 -0.000 0.000 0.342 90 Y C 0.234 176.200 175.900 0.111 0.000 1.010 90 Y CA -0.618 57.542 58.100 0.101 0.000 1.270 90 Y CB -0.206 38.304 38.460 0.084 0.000 1.125 90 Y HN 0.619 nan 8.280 nan 0.000 0.513 91 Q N 3.862 123.606 119.800 -0.094 0.000 2.426 91 Q HA 0.862 5.202 4.340 -0.000 0.000 0.278 91 Q C -2.005 174.000 176.000 0.007 0.000 1.007 91 Q CA -1.277 54.506 55.803 -0.033 0.000 0.850 91 Q CB 1.575 30.340 28.738 0.045 0.000 1.427 91 Q HN 0.571 nan 8.270 nan 0.000 0.391 92 A N 1.830 124.695 122.820 0.075 0.000 2.311 92 A HA 0.911 5.231 4.320 -0.000 0.000 0.334 92 A C -2.590 175.156 177.584 0.271 0.000 1.139 92 A CA -1.807 50.316 52.037 0.144 0.000 0.830 92 A CB 0.864 19.920 19.000 0.092 0.000 1.234 92 A HN 0.600 nan 8.150 nan 0.000 0.483 93 P HA 0.460 nan 4.420 nan 0.000 0.282 93 P C -1.056 176.382 177.300 0.230 0.000 1.249 93 P CA -0.407 62.844 63.100 0.252 0.000 0.806 93 P CB 0.929 32.855 31.700 0.377 0.000 0.984 94 L N 3.908 125.158 121.223 0.045 0.000 2.307 94 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 94 L C -1.445 175.379 176.870 -0.077 0.000 1.023 94 L CA -0.634 54.251 54.840 0.074 0.000 0.810 94 L CB 0.473 42.551 42.059 0.031 0.000 1.231 94 L HN 0.234 nan 8.230 nan 0.000 0.423 95 Y N 3.306 123.713 120.300 0.178 0.000 2.499 95 Y HA 0.805 5.355 4.550 -0.000 0.000 0.347 95 Y C -0.016 175.974 175.900 0.151 0.000 0.987 95 Y CA -0.546 57.652 58.100 0.164 0.000 1.044 95 Y CB 2.306 40.854 38.460 0.148 0.000 1.245 95 Y HN 0.754 nan 8.280 nan 0.000 0.461 96 A N 3.060 126.030 122.820 0.250 0.000 2.371 96 A HA 0.741 5.061 4.320 -0.000 0.000 0.311 96 A C -0.939 176.697 177.584 0.086 0.000 1.068 96 A CA -1.034 51.085 52.037 0.136 0.000 0.744 96 A CB 0.979 20.054 19.000 0.126 0.000 1.239 96 A HN 0.853 nan 8.150 nan 0.000 0.435 97 R N 1.972 122.454 120.500 -0.029 0.000 2.210 97 R HA 0.411 4.751 4.340 -0.000 0.000 0.338 97 R C -0.980 175.254 176.300 -0.111 0.000 1.062 97 R CA -0.451 55.604 56.100 -0.075 0.000 0.902 97 R CB 0.428 30.633 30.300 -0.157 0.000 1.050 97 R HN 0.449 nan 8.270 nan 0.000 0.461 98 L N 3.322 124.522 121.223 -0.038 0.000 2.334 98 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 98 L C 0.266 177.126 176.870 -0.016 0.000 1.036 98 L CA -0.552 54.268 54.840 -0.034 0.000 0.807 98 L CB 1.423 43.503 42.059 0.035 0.000 1.231 98 L HN 0.600 nan 8.230 nan 0.000 0.438 99 Q N 2.204 121.997 119.800 -0.012 0.000 2.325 99 Q HA 0.587 4.927 4.340 -0.000 0.000 0.270 99 Q C -1.312 174.701 176.000 0.022 0.000 1.020 99 Q CA -0.582 55.223 55.803 0.002 0.000 0.785 99 Q CB 2.444 31.171 28.738 -0.017 0.000 1.259 99 Q HN 0.572 nan 8.270 nan 0.000 0.452 100 L N 5.126 126.361 121.223 0.020 0.000 2.292 100 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 100 L C -0.978 175.869 176.870 -0.039 0.000 1.065 100 L CA -0.823 54.003 54.840 -0.023 0.000 0.806 100 L CB 0.820 42.855 42.059 -0.041 0.000 1.175 100 L HN 0.767 nan 8.230 nan 0.000 0.431 101 I N 4.126 124.644 120.570 -0.087 0.000 2.410 101 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 101 I C -0.507 175.545 176.117 -0.108 0.000 1.009 101 I CA -0.695 60.585 61.300 -0.033 0.000 1.111 101 I CB 1.319 39.323 38.000 0.007 0.000 1.262 101 I HN 0.484 nan 8.210 nan 0.000 0.443 102 H N 6.060 125.143 119.070 0.023 0.000 2.761 102 H HA 0.177 4.733 4.556 -0.000 0.000 0.284 102 H C 0.328 175.666 175.328 0.017 0.000 1.105 102 H CA -0.549 55.511 56.048 0.020 0.000 1.352 102 H CB 1.434 31.206 29.762 0.017 0.000 1.423 102 H HN 0.431 nan 8.280 nan 0.000 0.464 103 K N 2.030 122.485 120.400 0.090 0.000 2.148 103 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 103 K C 1.689 178.327 176.600 0.064 0.000 1.050 103 K CA 1.124 57.449 56.287 0.063 0.000 0.942 103 K CB -0.080 32.443 32.500 0.037 0.000 0.724 103 K HN 0.719 nan 8.250 nan 0.000 0.446 104 D N -1.319 119.126 120.400 0.075 0.000 2.097 104 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 104 D C 1.465 177.795 176.300 0.049 0.000 0.984 104 D CA 1.350 55.384 54.000 0.056 0.000 0.826 104 D CB -0.495 40.338 40.800 0.055 0.000 0.973 104 D HN 0.022 nan 8.370 nan 0.000 0.460 105 T N -1.126 113.467 114.554 0.066 0.000 2.852 105 T HA 0.252 4.602 4.350 -0.000 0.000 0.256 105 T C 1.540 176.259 174.700 0.032 0.000 1.038 105 T CA 2.100 64.215 62.100 0.025 0.000 1.141 105 T CB -0.134 68.712 68.868 -0.037 0.000 0.869 105 T HN 0.577 nan 8.240 nan 0.000 0.439 106 G N 0.616 109.456 108.800 0.066 0.000 2.179 106 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 106 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 106 G C 0.113 175.053 174.900 0.066 0.000 0.990 106 G CA -0.149 44.984 45.100 0.056 0.000 0.646 106 G HN 0.484 nan 8.290 nan 0.000 0.517 107 L N 0.978 122.248 121.223 0.078 0.000 2.461 107 L HA 0.555 4.895 4.340 -0.000 0.000 0.272 107 L C 0.744 177.720 176.870 0.177 0.000 1.197 107 L CA -0.010 54.877 54.840 0.078 0.000 0.836 107 L CB 0.694 42.727 42.059 -0.044 0.000 1.105 107 L HN 0.153 nan 8.230 nan 0.000 0.477 108 I N 2.476 123.117 120.570 0.119 0.000 2.466 108 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 108 I C -0.570 175.604 176.117 0.094 0.000 1.026 108 I CA -0.799 60.565 61.300 0.107 0.000 1.078 108 I CB 1.989 40.020 38.000 0.053 0.000 1.249 108 I HN 0.399 nan 8.210 nan 0.000 0.429 109 K N 5.673 126.136 120.400 0.105 0.000 2.367 109 K HA 0.322 4.642 4.320 -0.000 0.000 0.263 109 K C -0.705 175.924 176.600 0.048 0.000 1.000 109 K CA -0.367 55.967 56.287 0.079 0.000 0.891 109 K CB 1.263 33.830 32.500 0.111 0.000 1.117 109 K HN 0.536 nan 8.250 nan 0.000 0.443 110 E N 3.121 123.338 120.200 0.028 0.000 2.231 110 E HA 0.240 4.590 4.350 -0.000 0.000 0.277 110 E C -1.180 175.431 176.600 0.018 0.000 0.999 110 E CA -0.484 55.923 56.400 0.011 0.000 0.827 110 E CB 1.236 30.930 29.700 -0.010 0.000 1.101 110 E HN 0.659 nan 8.360 nan 0.000 0.393 111 D N 1.900 122.313 120.400 0.021 0.000 2.622 111 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 111 D C -1.697 174.634 176.300 0.051 0.000 1.246 111 D CA -0.471 53.551 54.000 0.037 0.000 0.795 111 D CB 1.650 42.483 40.800 0.056 0.000 1.369 111 D HN 0.368 nan 8.370 nan 0.000 0.425 112 E N 1.163 121.411 120.200 0.080 0.000 2.063 112 E HA 0.485 4.835 4.350 -0.000 0.000 0.265 112 E C -1.090 175.668 176.600 0.263 0.000 0.919 112 E CA -0.608 55.877 56.400 0.141 0.000 0.756 112 E CB 1.031 30.786 29.700 0.091 0.000 1.120 112 E HN 0.125 nan 8.360 nan 0.000 0.414 113 V N 5.497 125.552 119.914 0.235 0.000 2.432 113 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 113 V C -0.005 176.190 176.094 0.168 0.000 1.043 113 V CA -0.626 61.800 62.300 0.209 0.000 0.925 113 V CB 0.453 32.358 31.823 0.136 0.000 0.985 113 V HN 0.602 nan 8.190 nan 0.000 0.466 114 F N 5.426 125.325 119.950 -0.086 0.000 2.504 114 F HA 0.317 4.844 4.527 -0.000 0.000 0.369 114 F C 0.791 176.434 175.800 -0.262 0.000 1.082 114 F CA -0.220 57.487 58.000 -0.487 0.000 1.216 114 F CB 0.551 39.299 39.000 -0.421 0.000 1.108 114 F HN 0.399 nan 8.300 nan 0.000 0.554 115 L N 4.839 125.502 121.223 -0.934 0.000 2.470 115 L HA 0.457 4.797 4.340 -0.000 0.000 0.219 115 L C 1.048 177.355 176.870 -0.938 0.000 1.071 115 L CA 0.456 54.896 54.840 -0.667 0.000 0.850 115 L CB -0.382 41.517 42.059 -0.267 0.000 1.040 115 L HN 0.899 nan 8.230 nan 0.000 0.475 116 G N -1.295 106.544 108.800 -1.602 0.000 2.361 116 G HA2 0.010 3.970 3.960 -0.000 0.000 0.331 116 G HA3 0.010 3.970 3.960 -0.000 0.000 0.331 116 G C -1.390 173.182 174.900 -0.547 0.000 1.324 116 G CA -0.935 43.560 45.100 -1.010 0.000 0.984 116 G HN 0.004 nan 8.290 nan 0.000 0.586 117 H N -0.342 118.720 119.070 -0.013 0.000 2.473 117 H HA 0.543 5.099 4.556 -0.000 0.000 0.327 117 H C -0.129 175.229 175.328 0.050 0.000 1.105 117 H CA -0.134 55.963 56.048 0.082 0.000 1.280 117 H CB 1.680 31.517 29.762 0.125 0.000 1.450 117 H HN 0.314 nan 8.280 nan 0.000 0.492 118 L N 5.087 126.418 121.223 0.180 0.000 2.272 118 L HA 0.280 4.620 4.340 -0.000 0.000 0.289 118 L C -2.246 174.693 176.870 0.114 0.000 1.032 118 L CA -2.126 52.808 54.840 0.155 0.000 0.810 118 L CB 1.462 43.623 42.059 0.171 0.000 1.205 118 L HN 0.306 nan 8.230 nan 0.000 0.422 119 P HA 0.073 nan 4.420 nan 0.000 0.265 119 P C -0.731 176.777 177.300 0.348 0.000 1.193 119 P CA 0.217 63.302 63.100 -0.025 0.000 0.765 119 P CB 0.464 31.802 31.700 -0.604 0.000 0.823 120 L N 3.149 124.569 121.223 0.328 0.000 2.343 120 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 120 L C 0.743 177.799 176.870 0.310 0.000 1.056 120 L CA -0.867 54.205 54.840 0.388 0.000 0.804 120 L CB 1.023 43.134 42.059 0.088 0.000 1.203 120 L HN 0.351 nan 8.230 nan 0.000 0.440 121 M N 1.177 120.807 119.600 0.050 0.000 2.235 121 M HA 0.210 4.690 4.480 -0.000 0.000 0.351 121 M C 0.005 176.223 176.300 -0.136 0.000 1.178 121 M CA -0.022 54.986 55.300 -0.486 0.000 1.143 121 M CB 1.233 33.455 32.600 -0.630 0.000 1.530 121 M HN 0.578 nan 8.290 nan 0.000 0.461 122 T N 2.685 117.075 114.554 -0.273 0.000 2.868 122 T HA 0.057 4.407 4.350 -0.000 0.000 0.292 122 T C 1.185 175.800 174.700 -0.140 0.000 1.028 122 T CA -0.415 61.565 62.100 -0.200 0.000 1.059 122 T CB 0.790 69.519 68.868 -0.232 0.000 0.991 122 T HN 0.780 nan 8.240 nan 0.000 0.531 123 E N 0.995 121.142 120.200 -0.089 0.000 2.333 123 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 123 E C 0.297 176.861 176.600 -0.060 0.000 1.010 123 E CA 1.692 58.061 56.400 -0.052 0.000 0.841 123 E CB -0.227 29.452 29.700 -0.035 0.000 0.757 123 E HN 0.662 nan 8.360 nan 0.000 0.508 124 D N -0.230 120.119 120.400 -0.086 0.000 2.350 124 D HA 0.168 4.808 4.640 -0.000 0.000 0.213 124 D C 0.925 177.175 176.300 -0.082 0.000 1.031 124 D CA 0.782 54.739 54.000 -0.072 0.000 0.861 124 D CB 0.850 41.608 40.800 -0.069 0.000 0.926 124 D HN 0.366 nan 8.370 nan 0.000 0.520 125 G N 0.628 109.350 108.800 -0.131 0.000 2.134 125 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 125 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 125 G C 0.304 175.087 174.900 -0.195 0.000 0.993 125 G CA 0.266 45.276 45.100 -0.150 0.000 0.669 125 G HN 0.480 nan 8.290 nan 0.000 0.519 126 S N -0.806 114.746 115.700 -0.246 0.000 2.648 126 S HA 0.893 5.363 4.470 -0.000 0.000 0.305 126 S C -0.574 173.792 174.600 -0.390 0.000 1.094 126 S CA -1.012 57.076 58.200 -0.186 0.000 0.983 126 S CB 2.130 65.282 63.200 -0.081 0.000 1.101 126 S HN 0.497 nan 8.310 nan 0.000 0.514 127 F N 0.191 120.123 119.950 -0.030 0.000 2.508 127 F HA 0.548 5.075 4.527 -0.000 0.000 0.325 127 F C 0.006 175.800 175.800 -0.011 0.000 1.090 127 F CA -1.061 56.928 58.000 -0.018 0.000 0.945 127 F CB 1.519 40.504 39.000 -0.025 0.000 1.156 127 F HN 0.432 nan 8.300 nan 0.000 0.463 128 I N 5.079 125.752 120.570 0.171 0.000 2.287 128 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 128 I C -0.662 175.532 176.117 0.129 0.000 1.069 128 I CA -0.042 61.320 61.300 0.103 0.000 1.237 128 I CB 0.294 38.312 38.000 0.030 0.000 1.418 128 I HN 0.416 nan 8.210 nan 0.000 0.481 129 I N 6.473 127.093 120.570 0.084 0.000 2.411 129 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 129 I C -0.270 175.860 176.117 0.023 0.000 1.012 129 I CA -0.624 60.704 61.300 0.047 0.000 1.119 129 I CB 1.284 39.301 38.000 0.029 0.000 1.261 129 I HN 0.574 nan 8.210 nan 0.000 0.448 130 N N 4.995 123.700 118.700 0.007 0.000 2.725 130 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 130 N C 0.888 176.391 175.510 -0.012 0.000 1.031 130 N CA 1.280 54.322 53.050 -0.012 0.000 0.720 130 N CB -1.013 37.468 38.487 -0.011 0.000 0.930 130 N HN 1.123 nan 8.380 nan 0.000 0.543 131 G N -2.344 106.450 108.800 -0.010 0.000 2.267 131 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.257 131 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.257 131 G C 0.241 175.138 174.900 -0.005 0.000 0.998 131 G CA 0.459 45.551 45.100 -0.014 0.000 0.620 131 G HN 1.305 nan 8.290 nan 0.000 0.529 132 A N 0.597 123.420 122.820 0.006 0.000 2.260 132 A HA 0.615 4.935 4.320 -0.000 0.000 0.312 132 A C -0.096 177.503 177.584 0.024 0.000 1.321 132 A CA 0.008 52.051 52.037 0.010 0.000 0.928 132 A CB 0.309 19.317 19.000 0.012 0.000 1.158 132 A HN 0.308 nan 8.150 nan 0.000 0.542 133 D N 1.438 121.846 120.400 0.014 0.000 2.531 133 D HA 0.299 4.939 4.640 -0.000 0.000 0.239 133 D C 0.432 176.758 176.300 0.044 0.000 1.144 133 D CA 1.519 55.531 54.000 0.020 0.000 0.869 133 D CB 0.328 41.126 40.800 -0.004 0.000 1.160 133 D HN 0.533 nan 8.370 nan 0.000 0.484 134 R N 1.002 121.554 120.500 0.087 0.000 2.774 134 R HA 0.774 5.114 4.340 -0.000 0.000 0.272 134 R C -1.418 174.989 176.300 0.179 0.000 1.000 134 R CA -0.961 55.204 56.100 0.109 0.000 0.906 134 R CB 2.067 32.432 30.300 0.109 0.000 1.227 134 R HN 0.159 nan 8.270 nan 0.000 0.468 135 V N 2.208 122.209 119.914 0.145 0.000 2.971 135 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 135 V C -0.695 175.469 176.094 0.117 0.000 1.130 135 V CA -0.777 61.622 62.300 0.166 0.000 0.964 135 V CB 2.398 34.266 31.823 0.074 0.000 1.029 135 V HN 0.592 nan 8.190 nan 0.000 0.427 136 I N 2.973 123.629 120.570 0.144 0.000 2.330 136 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 136 I C -0.334 175.791 176.117 0.014 0.000 1.025 136 I CA -0.664 60.639 61.300 0.004 0.000 1.197 136 I CB 1.619 39.571 38.000 -0.080 0.000 1.358 136 I HN 0.279 nan 8.210 nan 0.000 0.467 137 V N 5.685 125.589 119.914 -0.016 0.000 2.488 137 V HA 0.115 4.235 4.120 -0.000 0.000 0.277 137 V C 0.502 176.592 176.094 -0.006 0.000 1.046 137 V CA -0.195 62.103 62.300 -0.003 0.000 0.986 137 V CB 1.506 33.323 31.823 -0.009 0.000 0.989 137 V HN 0.825 nan 8.190 nan 0.000 0.475 138 S N 6.543 122.252 115.700 0.015 0.000 2.410 138 S HA 0.635 5.105 4.470 -0.000 0.000 0.304 138 S C -0.399 174.209 174.600 0.014 0.000 1.095 138 S CA -0.906 57.307 58.200 0.021 0.000 1.089 138 S CB 0.873 64.099 63.200 0.042 0.000 0.968 138 S HN 0.812 nan 8.310 nan 0.000 0.480 333 G N -0.799 108.015 108.800 0.024 0.000 2.313 333 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 333 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 333 G C 0.460 175.379 174.900 0.031 0.000 1.023 333 G CA 0.428 45.543 45.100 0.025 0.000 0.626 333 G HN 0.741 nan 8.290 nan 0.000 0.503 334 R N 1.899 122.422 120.500 0.038 0.000 2.346 334 R HA 0.561 4.901 4.340 -0.000 0.000 0.311 334 R C 0.671 177.012 176.300 0.068 0.000 0.983 334 R CA 0.324 56.454 56.100 0.049 0.000 0.880 334 R CB 1.205 31.534 30.300 0.049 0.000 1.100 334 R HN 0.395 nan 8.270 nan 0.000 0.453 335 T N -1.002 113.600 114.554 0.079 0.000 2.899 335 T HA 0.057 4.407 4.350 -0.000 0.000 0.295 335 T C 1.619 176.414 174.700 0.157 0.000 1.033 335 T CA -0.889 61.274 62.100 0.105 0.000 1.084 335 T CB 1.207 70.136 68.868 0.102 0.000 0.979 335 T HN 0.232 nan 8.240 nan 0.000 0.532 336 V N 3.417 123.450 119.914 0.198 0.000 2.370 336 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 336 V C 2.815 179.157 176.094 0.414 0.000 1.068 336 V CA 2.523 65.010 62.300 0.310 0.000 1.061 336 V CB -1.622 30.398 31.823 0.327 0.000 0.656 336 V HN 1.128 nan 8.190 nan 0.000 0.455 337 G N 0.670 109.677 108.800 0.346 0.000 2.453 337 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 337 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 337 G C 1.393 176.358 174.900 0.107 0.000 1.201 337 G CA 0.933 46.182 45.100 0.248 0.000 0.784 337 G HN 0.717 nan 8.290 nan 0.000 0.545 338 E N 0.449 120.701 120.200 0.088 0.000 2.204 338 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 338 E C 2.427 179.054 176.600 0.045 0.000 0.989 338 E CA 0.510 56.933 56.400 0.039 0.000 0.824 338 E CB -0.404 29.318 29.700 0.037 0.000 0.756 338 E HN 0.442 nan 8.360 nan 0.000 0.477 339 L N 0.264 121.559 121.223 0.120 0.000 2.131 339 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 339 L C 2.804 179.694 176.870 0.034 0.000 1.092 339 L CA 1.087 56.033 54.840 0.177 0.000 0.759 339 L CB -0.297 41.954 42.059 0.320 0.000 0.903 339 L HN 0.277 nan 8.230 nan 0.000 0.435 340 M N -0.826 118.706 119.600 -0.114 0.000 2.193 340 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 340 M C 2.396 178.476 176.300 -0.368 0.000 1.071 340 M CA 1.681 56.577 55.300 -0.673 0.000 1.140 340 M CB -0.166 32.243 32.600 -0.317 0.000 1.369 340 M HN 0.281 nan 8.290 nan 0.000 0.423 341 A N 0.582 123.285 122.820 -0.195 0.000 1.883 341 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 341 A C 1.756 179.284 177.584 -0.093 0.000 1.186 341 A CA 2.060 53.998 52.037 -0.164 0.000 0.624 341 A CB -0.983 17.931 19.000 -0.143 0.000 0.822 341 A HN 0.543 nan 8.150 nan 0.000 0.444 342 D N -1.144 119.205 120.400 -0.085 0.000 2.144 342 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 342 D C 2.117 178.369 176.300 -0.081 0.000 0.984 342 D CA 1.819 55.783 54.000 -0.060 0.000 0.834 342 D CB -0.101 40.680 40.800 -0.031 0.000 0.955 342 D HN 0.555 nan 8.370 nan 0.000 0.465 343 Q N 0.177 119.890 119.800 -0.145 0.000 2.079 343 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 343 Q C 1.944 177.845 176.000 -0.166 0.000 0.974 343 Q CA 0.980 56.677 55.803 -0.177 0.000 0.840 343 Q CB -0.672 27.858 28.738 -0.347 0.000 0.898 343 Q HN 0.228 nan 8.270 nan 0.000 0.430 344 F N 0.794 120.552 119.950 -0.319 0.000 2.154 344 F HA -0.222 4.305 4.527 0.000 0.000 0.301 344 F C 1.874 177.506 175.800 -0.279 0.000 1.087 344 F CA 1.757 59.574 58.000 -0.304 0.000 1.274 344 F CB 0.019 38.818 39.000 -0.335 0.000 1.009 344 F HN 0.065 nan 8.300 nan 0.000 0.485 345 R N -0.735 119.746 120.500 -0.032 0.000 2.148 345 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 345 R C 2.084 178.291 176.300 -0.155 0.000 1.103 345 R CA 1.296 57.340 56.100 -0.094 0.000 0.983 345 R CB -0.609 29.655 30.300 -0.061 0.000 0.874 345 R HN 0.245 nan 8.270 nan 0.000 0.451 346 V N 0.231 120.053 119.914 -0.153 0.000 2.307 346 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 346 V C 2.424 178.397 176.094 -0.202 0.000 1.045 346 V CA 2.134 64.345 62.300 -0.148 0.000 1.024 346 V CB -0.924 30.830 31.823 -0.114 0.000 0.651 346 V HN 0.513 nan 8.190 nan 0.000 0.449 347 G N -0.170 108.463 108.800 -0.278 0.000 2.446 347 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 347 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 347 G C 1.558 176.226 174.900 -0.387 0.000 1.168 347 G CA 1.167 46.056 45.100 -0.352 0.000 0.771 347 G HN 0.387 nan 8.290 nan 0.000 0.551 348 L N 1.174 122.111 121.223 -0.478 0.000 2.083 348 L HA 0.149 4.489 4.340 -0.000 0.000 0.209 348 L C 3.127 179.832 176.870 -0.276 0.000 1.083 348 L CA 1.763 56.356 54.840 -0.412 0.000 0.752 348 L CB -0.586 41.229 42.059 -0.406 0.000 0.899 348 L HN 0.276 nan 8.230 nan 0.000 0.433 349 A N -1.418 121.266 122.820 -0.227 0.000 2.014 349 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 349 A C 2.321 179.810 177.584 -0.159 0.000 1.163 349 A CA 1.036 52.965 52.037 -0.180 0.000 0.652 349 A CB -0.313 18.602 19.000 -0.141 0.000 0.808 349 A HN 0.281 nan 8.150 nan 0.000 0.449 350 R N -0.773 119.631 120.500 -0.160 0.000 2.062 350 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 350 R C 1.962 178.185 176.300 -0.129 0.000 1.128 350 R CA 1.138 57.160 56.100 -0.131 0.000 0.960 350 R CB -1.004 29.220 30.300 -0.126 0.000 0.855 350 R HN 0.470 nan 8.270 nan 0.000 0.432 351 L N 0.409 121.539 121.223 -0.155 0.000 2.127 351 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 351 L C 1.841 178.633 176.870 -0.129 0.000 1.089 351 L CA 2.115 56.877 54.840 -0.129 0.000 0.757 351 L CB -0.918 41.056 42.059 -0.140 0.000 0.899 351 L HN 0.207 nan 8.230 nan 0.000 0.434 352 A N -0.732 121.979 122.820 -0.182 0.000 1.898 352 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 352 A C 2.444 179.943 177.584 -0.142 0.000 1.181 352 A CA 1.547 53.455 52.037 -0.215 0.000 0.620 352 A CB -0.444 18.396 19.000 -0.267 0.000 0.819 352 A HN 0.427 nan 8.150 nan 0.000 0.442 353 R N -0.595 119.837 120.500 -0.115 0.000 2.075 353 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 353 R C 2.311 178.572 176.300 -0.064 0.000 1.126 353 R CA 1.343 57.394 56.100 -0.082 0.000 0.963 353 R CB -0.751 29.505 30.300 -0.073 0.000 0.858 353 R HN 0.506 nan 8.270 nan 0.000 0.435 354 G N -0.331 108.431 108.800 -0.063 0.000 2.450 354 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 354 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 354 G C 1.378 176.259 174.900 -0.031 0.000 1.130 354 G CA 0.971 46.045 45.100 -0.044 0.000 0.760 354 G HN 0.316 nan 8.290 nan 0.000 0.557 355 V N 0.314 120.206 119.914 -0.037 0.000 2.453 355 V HA 0.011 4.131 4.120 -0.000 0.000 0.247 355 V C 2.745 178.827 176.094 -0.020 0.000 1.048 355 V CA 1.837 64.127 62.300 -0.017 0.000 1.049 355 V CB -0.339 31.480 31.823 -0.007 0.000 0.672 355 V HN 0.378 nan 8.190 nan 0.000 0.457 356 R N -0.259 120.218 120.500 -0.038 0.000 2.092 356 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 356 R C 2.267 178.554 176.300 -0.022 0.000 1.119 356 R CA 1.731 57.812 56.100 -0.032 0.000 0.970 356 R CB -0.322 29.952 30.300 -0.044 0.000 0.864 356 R HN 0.636 nan 8.270 nan 0.000 0.440 357 E N 0.487 120.672 120.200 -0.024 0.000 2.097 357 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 357 E C 1.983 178.578 176.600 -0.009 0.000 1.000 357 E CA 1.219 57.609 56.400 -0.017 0.000 0.804 357 E CB -0.022 29.666 29.700 -0.019 0.000 0.740 357 E HN 0.286 nan 8.360 nan 0.000 0.454 358 R N -0.251 120.246 120.500 -0.006 0.000 2.240 358 R HA 0.088 4.428 4.340 -0.000 0.000 0.203 358 R C 2.231 178.534 176.300 0.006 0.000 1.011 358 R CA 0.443 56.544 56.100 0.003 0.000 1.007 358 R CB 0.019 30.323 30.300 0.007 0.000 0.911 358 R HN 0.226 nan 8.270 nan 0.000 0.468 359 M N -0.042 119.558 119.600 0.000 0.000 2.200 359 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 359 M C 2.081 178.383 176.300 0.003 0.000 1.066 359 M CA 1.396 56.696 55.300 0.000 0.000 1.127 359 M CB -0.000 32.595 32.600 -0.008 0.000 1.379 359 M HN -0.025 nan 8.290 nan 0.000 0.420 360 V N 0.116 120.030 119.914 -0.000 0.000 2.283 360 V HA -0.229 3.891 4.120 -0.000 0.000 0.243 360 V C 2.342 178.439 176.094 0.005 0.000 1.039 360 V CA 1.592 63.892 62.300 0.001 0.000 1.016 360 V CB -0.507 31.315 31.823 -0.003 0.000 0.650 360 V HN 0.463 nan 8.190 nan 0.000 0.449 361 M N 0.009 119.612 119.600 0.004 0.000 2.123 361 M HA 0.097 4.577 4.480 -0.000 0.000 0.263 361 M C 1.400 177.707 176.300 0.012 0.000 1.069 361 M CA 1.245 56.549 55.300 0.007 0.000 1.133 361 M CB -0.611 31.992 32.600 0.004 0.000 1.356 361 M HN 0.492 nan 8.290 nan 0.000 0.415 362 G N 0.477 109.286 108.800 0.014 0.000 2.594 362 G HA2 0.160 4.120 3.960 -0.000 0.000 0.243 362 G HA3 0.160 4.120 3.960 -0.000 0.000 0.243 362 G C -0.494 174.422 174.900 0.027 0.000 1.229 362 G CA -0.535 44.578 45.100 0.021 0.000 0.843 362 G HN 0.349 nan 8.290 nan 0.000 0.578 363 S N 3.112 118.831 115.700 0.032 0.000 2.455 363 S HA 0.195 4.665 4.470 -0.000 0.000 0.278 363 S C -1.388 173.246 174.600 0.057 0.000 1.216 363 S CA -0.830 57.392 58.200 0.037 0.000 1.055 363 S CB 1.656 64.875 63.200 0.032 0.000 0.939 363 S HN 0.409 nan 8.310 nan 0.000 0.494 364 P HA -0.166 nan 4.420 nan 0.000 0.215 364 P C 0.946 178.351 177.300 0.175 0.000 1.163 364 P CA 1.135 64.302 63.100 0.111 0.000 0.894 364 P CB 0.093 31.856 31.700 0.105 0.000 0.791 365 D N -1.449 119.014 120.400 0.104 0.000 2.133 365 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 365 D C 2.022 178.356 176.300 0.058 0.000 0.997 365 D CA 2.107 56.135 54.000 0.046 0.000 0.840 365 D CB -0.890 39.913 40.800 0.005 0.000 0.947 365 D HN 0.268 nan 8.370 nan 0.000 0.452 366 T N -1.677 112.916 114.554 0.065 0.000 2.942 366 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 366 T C 1.220 175.972 174.700 0.086 0.000 1.062 366 T CA -0.056 62.079 62.100 0.058 0.000 1.139 366 T CB -0.403 68.490 68.868 0.042 0.000 0.883 366 T HN 0.012 nan 8.240 nan 0.000 0.468 367 L N 3.062 124.351 121.223 0.111 0.000 2.514 367 L HA 0.286 4.626 4.340 -0.000 0.000 0.280 367 L C 0.650 177.588 176.870 0.114 0.000 1.223 367 L CA 0.127 55.024 54.840 0.096 0.000 0.864 367 L CB 0.259 42.362 42.059 0.074 0.000 1.118 367 L HN 0.472 nan 8.230 nan 0.000 0.494 368 T N -0.805 113.798 114.554 0.081 0.000 2.903 368 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 368 T C -2.214 172.525 174.700 0.066 0.000 1.093 368 T CA -1.829 60.319 62.100 0.081 0.000 1.002 368 T CB 1.973 70.886 68.868 0.075 0.000 1.127 368 T HN 0.187 nan 8.240 nan 0.000 0.488 369 P HA -0.132 nan 4.420 nan 0.000 0.216 369 P C 1.662 179.010 177.300 0.081 0.000 1.157 369 P CA 1.863 65.008 63.100 0.075 0.000 0.880 369 P CB -0.260 31.486 31.700 0.076 0.000 0.791 370 A N -0.722 122.145 122.820 0.079 0.000 1.969 370 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 370 A C 2.152 179.777 177.584 0.068 0.000 1.169 370 A CA 1.568 53.654 52.037 0.081 0.000 0.635 370 A CB -0.963 18.088 19.000 0.085 0.000 0.810 370 A HN 0.132 nan 8.150 nan 0.000 0.445 371 K N -0.438 119.998 120.400 0.061 0.000 2.057 371 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 371 K C 1.790 178.417 176.600 0.046 0.000 1.050 371 K CA 1.269 57.586 56.287 0.051 0.000 0.935 371 K CB -0.301 32.228 32.500 0.048 0.000 0.715 371 K HN 0.474 nan 8.250 nan 0.000 0.439 372 L N 0.726 121.978 121.223 0.050 0.000 2.056 372 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 372 L C 0.703 177.600 176.870 0.045 0.000 1.078 372 L CA 0.444 55.310 54.840 0.044 0.000 0.749 372 L CB -0.073 42.016 42.059 0.049 0.000 0.901 372 L HN -0.088 nan 8.230 nan 0.000 0.433 373 V N 1.577 121.529 119.914 0.062 0.000 2.408 373 V HA 0.116 4.236 4.120 -0.000 0.000 0.267 373 V C -0.125 175.991 176.094 0.038 0.000 1.047 373 V CA -0.339 61.998 62.300 0.062 0.000 0.937 373 V CB 0.881 32.762 31.823 0.097 0.000 0.999 373 V HN 0.247 nan 8.190 nan 0.000 0.472 374 N N 3.273 121.981 118.700 0.014 0.000 2.417 374 N HA 0.195 4.935 4.740 -0.000 0.000 0.274 374 N C 0.840 176.332 175.510 -0.030 0.000 0.987 374 N CA -0.070 52.980 53.050 -0.000 0.000 0.912 374 N CB 2.045 40.529 38.487 -0.005 0.000 1.177 374 N HN 0.584 nan 8.380 nan 0.000 0.490 375 S N 3.159 118.834 115.700 -0.041 0.000 2.593 375 S HA 0.108 4.578 4.470 -0.000 0.000 0.217 375 S C 1.508 176.047 174.600 -0.101 0.000 0.966 375 S CA -0.032 58.110 58.200 -0.097 0.000 0.914 375 S CB 0.086 63.198 63.200 -0.147 0.000 0.776 375 S HN 0.556 nan 8.310 nan 0.000 0.523 376 R N 1.991 122.454 120.500 -0.061 0.000 2.083 376 R HA -0.011 4.329 4.340 -0.000 0.000 0.237 376 R C -0.716 175.540 176.300 -0.073 0.000 1.137 376 R CA 1.940 58.010 56.100 -0.050 0.000 0.951 376 R CB -1.485 28.799 30.300 -0.026 0.000 0.851 376 R HN 0.411 nan 8.270 nan 0.000 0.434 377 P HA -0.197 nan 4.420 nan 0.000 0.215 377 P C 1.358 178.565 177.300 -0.156 0.000 1.157 377 P CA 1.107 64.141 63.100 -0.109 0.000 0.874 377 P CB -0.064 31.568 31.700 -0.114 0.000 0.790 378 L N 0.415 121.513 121.223 -0.208 0.000 2.046 378 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 378 L C 2.186 178.916 176.870 -0.233 0.000 1.077 378 L CA 1.943 56.596 54.840 -0.312 0.000 0.747 378 L CB -1.296 40.525 42.059 -0.397 0.000 0.896 378 L HN -0.086 nan 8.230 nan 0.000 0.432 379 E N -0.677 119.427 120.200 -0.160 0.000 2.204 379 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 379 E C 2.120 178.698 176.600 -0.036 0.000 0.989 379 E CA 0.913 57.263 56.400 -0.084 0.000 0.824 379 E CB -0.244 29.421 29.700 -0.058 0.000 0.756 379 E HN 0.656 nan 8.360 nan 0.000 0.477 380 A N 1.404 124.192 122.820 -0.054 0.000 1.898 380 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 380 A C 2.381 179.948 177.584 -0.029 0.000 1.183 380 A CA 1.235 53.255 52.037 -0.030 0.000 0.622 380 A CB -0.457 18.520 19.000 -0.039 0.000 0.824 380 A HN 0.270 nan 8.150 nan 0.000 0.444 381 A N -0.536 122.242 122.820 -0.071 0.000 1.933 381 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 381 A C 1.853 179.421 177.584 -0.027 0.000 1.175 381 A CA 1.644 53.637 52.037 -0.074 0.000 0.628 381 A CB -0.450 18.461 19.000 -0.149 0.000 0.814 381 A HN 0.379 nan 8.150 nan 0.000 0.444 382 L N -0.529 120.689 121.223 -0.009 0.000 2.395 382 L HA 0.041 4.381 4.340 -0.000 0.000 0.218 382 L C 2.358 179.372 176.870 0.239 0.000 1.130 382 L CA 1.351 56.262 54.840 0.119 0.000 0.826 382 L CB -0.880 41.278 42.059 0.165 0.000 0.941 382 L HN 0.479 nan 8.230 nan 0.000 0.451 383 R N -0.184 120.398 120.500 0.137 0.000 2.057 383 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 383 R C 1.965 178.329 176.300 0.107 0.000 1.136 383 R CA 1.076 57.255 56.100 0.133 0.000 0.952 383 R CB 0.031 30.375 30.300 0.073 0.000 0.848 383 R HN 0.268 nan 8.270 nan 0.000 0.430 384 E N 0.032 120.270 120.200 0.064 0.000 2.130 384 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 384 E C 1.739 178.351 176.600 0.020 0.000 0.998 384 E CA 1.244 57.664 56.400 0.033 0.000 0.806 384 E CB -0.294 29.418 29.700 0.020 0.000 0.738 384 E HN 0.295 nan 8.360 nan 0.000 0.459 385 F N 0.201 120.058 119.950 -0.155 0.000 2.075 385 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 385 F C 1.957 177.523 175.800 -0.390 0.000 1.113 385 F CA 1.420 59.221 58.000 -0.332 0.000 1.218 385 F CB -0.248 38.438 39.000 -0.523 0.000 0.984 385 F HN -0.094 nan 8.300 nan 0.000 0.472 386 F N -1.060 118.904 119.950 0.022 0.000 2.664 386 F HA 0.095 4.622 4.527 -0.000 0.000 0.296 386 F C 2.613 178.347 175.800 -0.109 0.000 1.125 386 F CA 0.871 58.795 58.000 -0.127 0.000 1.444 386 F CB -1.040 37.911 39.000 -0.082 0.000 1.114 386 F HN -0.059 nan 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0.000 0.909 390 Q CA -0.596 55.207 55.803 0.001 0.000 0.922 390 Q CB 0.760 29.495 28.738 -0.005 0.000 1.215 390 Q HN 0.705 nan 8.270 nan 0.000 0.427 391 L N 2.498 123.728 121.223 0.013 0.000 2.500 391 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 391 L C 1.215 178.093 176.870 0.013 0.000 1.149 391 L CA 0.106 54.955 54.840 0.015 0.000 0.897 391 L CB 0.600 42.663 42.059 0.008 0.000 1.178 391 L HN 0.652 nan 8.230 nan 0.000 0.473 392 S N 2.373 118.083 115.700 0.016 0.000 2.605 392 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 392 S C 0.859 175.461 174.600 0.003 0.000 0.958 392 S CA -0.462 57.744 58.200 0.009 0.000 0.919 392 S CB 0.047 63.254 63.200 0.012 0.000 0.780 392 S HN 0.621 nan 8.310 nan 0.000 0.507 393 Q N 1.038 120.840 119.800 0.003 0.000 2.618 393 Q HA 0.183 4.523 4.340 -0.000 0.000 0.344 393 Q C 0.612 176.609 176.000 -0.005 0.000 1.073 393 Q CA 1.585 57.388 55.803 -0.000 0.000 1.105 393 Q CB -1.240 27.497 28.738 -0.000 0.000 1.028 393 Q HN 0.797 nan 8.270 nan 0.000 0.397 394 F N 0.000 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