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 3c37_1_A DATA FIRST_RESID 9 DATA SEQUENCE KGFNXISIEQ EKELGNKFAV EIEKQQQPVN DPEVQRYVDK VGKRLLSGAR DATA SEQUENCE AVEFDYVFKV VKDDSVNAFA IPGGRVYVHT GLLKAADNET ELAGVLAHEI DATA SEQUENCE NHAVARHGTR QXTQEYGYSL VLSLVLGDXX NXLAQLAGQL FGKAGXXSYS DATA SEQUENCE REYENQADFL GVETXYKAGY NPNGLTSFFQ KLNAXXXXXX XXXXXXXXTH DATA SEQUENCE PLTSERIQRV QAEIAKLPPQ RYLTDETEFK KIKGRLKLE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.711 176.600 0.185 0.000 0.988 9 K CA 0.000 56.364 56.287 0.128 0.000 0.838 9 K CB 0.000 32.540 32.500 0.066 0.000 1.064 10 G N 1.301 110.144 108.800 0.072 0.000 2.467 10 G HA2 0.484 4.444 3.960 -0.000 0.000 0.257 10 G HA3 0.484 4.444 3.960 -0.000 0.000 0.257 10 G C -0.362 174.569 174.900 0.053 0.000 1.227 10 G CA -0.012 45.045 45.100 -0.072 0.000 0.835 10 G HN 0.240 nan 8.290 nan 0.000 0.556 11 F N -0.450 119.533 119.950 0.054 0.000 2.662 11 F HA 0.570 5.097 4.527 -0.000 0.000 0.312 11 F C -0.448 175.378 175.800 0.044 0.000 1.113 11 F CA -1.792 56.242 58.000 0.058 0.000 0.951 11 F CB 0.995 40.056 39.000 0.101 0.000 1.344 11 F HN 0.449 nan 8.300 nan 0.000 0.462 15 S N 2.824 118.625 115.700 0.168 0.000 2.614 15 S HA 0.423 4.893 4.470 -0.000 0.000 0.265 15 S C 1.166 175.847 174.600 0.135 0.000 1.303 15 S CA -0.754 57.521 58.200 0.126 0.000 1.000 15 S CB 1.109 64.366 63.200 0.095 0.000 0.935 15 S HN 0.593 nan 8.310 nan 0.000 0.551 16 I N 1.165 121.794 120.570 0.097 0.000 2.151 16 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 16 I C 2.588 178.796 176.117 0.151 0.000 1.080 16 I CA 1.589 62.944 61.300 0.091 0.000 1.339 16 I CB -1.586 36.348 38.000 -0.109 0.000 1.039 16 I HN 0.726 nan 8.210 nan 0.000 0.409 17 E N 0.503 120.755 120.200 0.086 0.000 2.077 17 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 17 E C 2.189 178.852 176.600 0.106 0.000 0.989 17 E CA 1.073 57.526 56.400 0.087 0.000 0.800 17 E CB -0.245 29.486 29.700 0.051 0.000 0.746 17 E HN 0.600 nan 8.360 nan 0.000 0.452 18 Q N 0.231 120.093 119.800 0.104 0.000 2.119 18 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 18 Q C 2.156 178.219 176.000 0.105 0.000 0.972 18 Q CA 1.322 57.179 55.803 0.090 0.000 0.847 18 Q CB -0.065 28.724 28.738 0.085 0.000 0.903 18 Q HN 0.325 nan 8.270 nan 0.000 0.433 19 E N 1.184 121.479 120.200 0.159 0.000 2.150 19 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 19 E C 1.897 178.549 176.600 0.088 0.000 0.985 19 E CA 0.848 57.336 56.400 0.146 0.000 0.814 19 E CB 0.100 29.930 29.700 0.216 0.000 0.752 19 E HN 0.140 nan 8.360 nan 0.000 0.466 20 K N 0.712 121.223 120.400 0.186 0.000 2.020 20 K HA -0.288 4.032 4.320 -0.000 0.000 0.212 20 K C 2.134 178.756 176.600 0.037 0.000 1.050 20 K CA 1.985 58.339 56.287 0.112 0.000 0.929 20 K CB -0.123 32.485 32.500 0.180 0.000 0.714 20 K HN -0.011 nan 8.250 nan 0.000 0.443 21 E N 0.977 121.207 120.200 0.050 0.000 2.077 21 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 21 E C 1.953 178.562 176.600 0.014 0.000 0.989 21 E CA 1.070 57.484 56.400 0.024 0.000 0.800 21 E CB -0.290 29.423 29.700 0.022 0.000 0.746 21 E HN 0.379 nan 8.360 nan 0.000 0.452 22 L N -0.374 120.871 121.223 0.036 0.000 2.042 22 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 22 L C 2.221 179.175 176.870 0.141 0.000 1.076 22 L CA 1.866 56.747 54.840 0.068 0.000 0.749 22 L CB -0.878 41.261 42.059 0.134 0.000 0.893 22 L HN 0.418 nan 8.230 nan 0.000 0.432 23 G N -0.545 108.302 108.800 0.078 0.000 2.418 23 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 23 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 23 G C 1.282 176.210 174.900 0.046 0.000 1.158 23 G CA 0.665 45.789 45.100 0.040 0.000 0.771 23 G HN 0.368 nan 8.290 nan 0.000 0.545 24 N N 0.963 119.669 118.700 0.009 0.000 2.061 24 N HA -0.088 4.652 4.740 -0.000 0.000 0.193 24 N C 2.166 177.686 175.510 0.017 0.000 1.030 24 N CA 1.250 54.303 53.050 0.005 0.000 0.856 24 N CB -0.289 38.195 38.487 -0.004 0.000 1.023 24 N HN 0.392 nan 8.380 nan 0.000 0.424 25 K N -0.347 120.048 120.400 -0.009 0.000 2.025 25 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 25 K C 1.962 178.532 176.600 -0.051 0.000 1.049 25 K CA 0.848 57.096 56.287 -0.066 0.000 0.933 25 K CB -0.283 32.126 32.500 -0.151 0.000 0.714 25 K HN 0.037 nan 8.250 nan 0.000 0.438 26 F N 1.372 121.318 119.950 -0.006 0.000 2.161 26 F HA -0.213 4.314 4.527 0.000 0.000 0.300 26 F C 2.459 178.261 175.800 0.004 0.000 1.089 26 F CA 1.319 59.321 58.000 0.004 0.000 1.282 26 F CB -0.629 38.363 39.000 -0.014 0.000 1.010 26 F HN 0.050 nan 8.300 nan 0.000 0.485 27 A N -0.333 122.611 122.820 0.208 0.000 1.877 27 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 27 A C 2.381 180.052 177.584 0.145 0.000 1.186 27 A CA 1.985 54.138 52.037 0.193 0.000 0.620 27 A CB -1.239 17.845 19.000 0.139 0.000 0.822 27 A HN 0.156 nan 8.150 nan 0.000 0.443 28 V N 0.060 120.027 119.914 0.089 0.000 2.407 28 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 28 V C 2.595 178.721 176.094 0.054 0.000 1.055 28 V CA 2.430 64.765 62.300 0.059 0.000 1.049 28 V CB -0.686 31.153 31.823 0.027 0.000 0.662 28 V HN 0.737 nan 8.190 nan 0.000 0.455 29 E N 0.558 120.790 120.200 0.054 0.000 2.072 29 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 29 E C 1.972 178.614 176.600 0.070 0.000 0.985 29 E CA 1.464 57.893 56.400 0.049 0.000 0.801 29 E CB -0.346 29.373 29.700 0.032 0.000 0.750 29 E HN 0.577 nan 8.360 nan 0.000 0.452 30 I N 0.732 121.360 120.570 0.096 0.000 2.286 30 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 30 I C 2.036 178.163 176.117 0.017 0.000 1.115 30 I CA 1.424 62.753 61.300 0.049 0.000 1.392 30 I CB -0.232 37.749 38.000 -0.032 0.000 1.065 30 I HN 0.177 nan 8.210 nan 0.000 0.418 31 E N 0.603 120.830 120.200 0.045 0.000 2.347 31 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 31 E C 1.907 178.538 176.600 0.052 0.000 1.008 31 E CA 0.541 56.982 56.400 0.068 0.000 0.852 31 E CB 0.058 29.829 29.700 0.119 0.000 0.783 31 E HN 0.451 nan 8.360 nan 0.000 0.505 32 K N 0.374 120.798 120.400 0.041 0.000 2.211 32 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 32 K C 1.723 178.339 176.600 0.026 0.000 1.050 32 K CA 0.747 57.052 56.287 0.030 0.000 0.945 32 K CB 0.166 32.680 32.500 0.024 0.000 0.732 32 K HN 0.019 nan 8.250 nan 0.000 0.451 33 Q N 0.375 120.191 119.800 0.026 0.000 2.282 33 Q HA 0.107 4.447 4.340 -0.000 0.000 0.206 33 Q C -0.091 175.922 176.000 0.023 0.000 0.878 33 Q CA 0.383 56.199 55.803 0.022 0.000 0.944 33 Q CB 0.914 29.664 28.738 0.020 0.000 1.100 33 Q HN 0.402 nan 8.270 nan 0.000 0.509 34 Q N 0.412 120.230 119.800 0.031 0.000 2.215 34 Q HA 0.295 4.635 4.340 -0.000 0.000 0.256 34 Q C -0.427 175.592 176.000 0.032 0.000 0.972 34 Q CA -0.555 55.268 55.803 0.034 0.000 0.889 34 Q CB 1.181 29.956 28.738 0.060 0.000 1.281 34 Q HN -0.094 nan 8.270 nan 0.000 0.456 35 Q N 1.997 121.810 119.800 0.021 0.000 2.368 35 Q HA 0.385 4.725 4.340 -0.000 0.000 0.256 35 Q C -2.394 173.626 176.000 0.033 0.000 0.980 35 Q CA -2.172 53.644 55.803 0.022 0.000 0.887 35 Q CB 0.999 29.742 28.738 0.009 0.000 1.221 35 Q HN 0.350 nan 8.270 nan 0.000 0.458 36 P HA 0.126 nan 4.420 nan 0.000 0.274 36 P C -0.248 177.077 177.300 0.041 0.000 1.231 36 P CA -0.454 62.679 63.100 0.055 0.000 0.790 36 P CB 0.798 32.531 31.700 0.056 0.000 0.951 37 V N 3.667 123.609 119.914 0.046 0.000 2.455 37 V HA 0.098 4.218 4.120 -0.000 0.000 0.273 37 V C 0.925 177.040 176.094 0.034 0.000 1.045 37 V CA 0.186 62.508 62.300 0.037 0.000 0.976 37 V CB -0.237 31.611 31.823 0.042 0.000 0.993 37 V HN 0.487 nan 8.190 nan 0.000 0.475 38 N N 3.427 122.143 118.700 0.027 0.000 2.635 38 N HA 0.149 4.889 4.740 -0.000 0.000 0.307 38 N C -0.530 174.992 175.510 0.020 0.000 1.433 38 N CA -0.152 52.912 53.050 0.024 0.000 0.973 38 N CB 0.491 38.990 38.487 0.021 0.000 1.304 38 N HN 0.642 nan 8.380 nan 0.000 0.507 39 D N 0.711 121.124 120.400 0.022 0.000 2.460 39 D HA 0.283 4.923 4.640 -0.000 0.000 0.232 39 D C -1.737 174.577 176.300 0.024 0.000 1.079 39 D CA -2.029 51.982 54.000 0.018 0.000 0.864 39 D CB 2.140 42.948 40.800 0.014 0.000 1.048 39 D HN -0.025 nan 8.370 nan 0.000 0.523 40 P HA -0.139 nan 4.420 nan 0.000 0.216 40 P C 1.069 178.388 177.300 0.032 0.000 1.150 40 P CA 0.996 64.111 63.100 0.025 0.000 0.843 40 P CB 0.505 32.217 31.700 0.020 0.000 0.787 41 E N -0.669 119.547 120.200 0.027 0.000 2.072 41 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 41 E C 2.076 178.711 176.600 0.058 0.000 0.985 41 E CA 1.072 57.491 56.400 0.032 0.000 0.801 41 E CB -0.758 28.947 29.700 0.007 0.000 0.750 41 E HN 0.125 nan 8.360 nan 0.000 0.452 42 V N 1.504 121.446 119.914 0.047 0.000 2.358 42 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 42 V C 2.529 178.685 176.094 0.104 0.000 1.047 42 V CA 1.767 64.112 62.300 0.076 0.000 1.035 42 V CB -0.512 31.337 31.823 0.043 0.000 0.658 42 V HN 0.167 nan 8.190 nan 0.000 0.452 43 Q N 0.675 120.516 119.800 0.069 0.000 2.061 43 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 43 Q C 2.343 178.376 176.000 0.055 0.000 0.984 43 Q CA 2.167 58.005 55.803 0.059 0.000 0.846 43 Q CB -0.488 28.276 28.738 0.045 0.000 0.902 43 Q HN 0.577 nan 8.270 nan 0.000 0.421 44 R N -1.360 119.178 120.500 0.064 0.000 2.092 44 R HA -0.192 4.148 4.340 -0.000 0.000 0.231 44 R C 2.188 178.526 176.300 0.062 0.000 1.119 44 R CA 1.473 57.606 56.100 0.056 0.000 0.970 44 R CB -0.495 29.841 30.300 0.060 0.000 0.864 44 R HN 0.434 nan 8.270 nan 0.000 0.440 45 Y N 0.779 121.069 120.300 -0.017 0.000 2.133 45 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 45 Y C 1.993 177.864 175.900 -0.048 0.000 1.134 45 Y CA 1.631 59.719 58.100 -0.020 0.000 1.133 45 Y CB -0.433 38.020 38.460 -0.012 0.000 0.987 45 Y HN -0.154 nan 8.280 nan 0.000 0.502 46 V N 0.824 120.643 119.914 -0.158 0.000 2.295 46 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 46 V C 2.086 177.939 176.094 -0.401 0.000 1.049 46 V CA 2.194 64.315 62.300 -0.299 0.000 1.024 46 V CB -0.797 30.980 31.823 -0.077 0.000 0.648 46 V HN 0.372 nan 8.190 nan 0.000 0.447 47 D N -0.032 120.242 120.400 -0.209 0.000 2.149 47 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 47 D C 2.128 178.273 176.300 -0.257 0.000 1.001 47 D CA 1.864 55.762 54.000 -0.170 0.000 0.849 47 D CB -0.222 40.570 40.800 -0.014 0.000 0.939 47 D HN 0.502 nan 8.370 nan 0.000 0.449 48 K N 0.545 120.800 120.400 -0.241 0.000 2.001 48 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 48 K C 2.032 178.467 176.600 -0.275 0.000 1.048 48 K CA 1.022 57.186 56.287 -0.205 0.000 0.932 48 K CB -0.073 32.344 32.500 -0.138 0.000 0.715 48 K HN -0.061 nan 8.250 nan 0.000 0.437 49 V N 1.035 120.695 119.914 -0.422 0.000 2.343 49 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 49 V C 2.453 178.300 176.094 -0.411 0.000 1.051 49 V CA 2.127 64.205 62.300 -0.369 0.000 1.036 49 V CB -1.074 30.449 31.823 -0.500 0.000 0.654 49 V HN 0.651 nan 8.190 nan 0.000 0.451 50 G N -0.387 107.974 108.800 -0.731 0.000 2.421 50 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 50 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 50 G C 1.644 176.282 174.900 -0.436 0.000 1.171 50 G CA 1.099 45.539 45.100 -1.100 0.000 0.775 50 G HN 0.484 nan 8.290 nan 0.000 0.543 51 K N 0.458 120.691 120.400 -0.278 0.000 2.063 51 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 51 K C 2.529 179.076 176.600 -0.088 0.000 1.048 51 K CA 1.424 57.660 56.287 -0.086 0.000 0.928 51 K CB -0.199 32.267 32.500 -0.057 0.000 0.713 51 K HN 0.296 nan 8.250 nan 0.000 0.442 52 R N 0.665 121.102 120.500 -0.106 0.000 2.081 52 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 52 R C 2.329 178.606 176.300 -0.037 0.000 1.131 52 R CA 1.325 57.386 56.100 -0.065 0.000 0.960 52 R CB -0.226 30.050 30.300 -0.040 0.000 0.856 52 R HN 0.217 nan 8.270 nan 0.000 0.436 53 L N 0.525 121.725 121.223 -0.039 0.000 2.093 53 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 53 L C 2.405 179.239 176.870 -0.059 0.000 1.085 53 L CA 0.951 55.776 54.840 -0.025 0.000 0.755 53 L CB -0.307 41.717 42.059 -0.059 0.000 0.904 53 L HN 0.265 nan 8.230 nan 0.000 0.435 54 L N -0.348 120.823 121.223 -0.086 0.000 2.131 54 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 54 L C 2.835 179.650 176.870 -0.092 0.000 1.092 54 L CA 1.358 56.120 54.840 -0.131 0.000 0.759 54 L CB -0.470 41.493 42.059 -0.161 0.000 0.903 54 L HN 0.402 nan 8.230 nan 0.000 0.435 55 S N -0.568 115.092 115.700 -0.066 0.000 2.442 55 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 55 S C 1.862 176.433 174.600 -0.049 0.000 1.007 55 S CA 0.983 59.150 58.200 -0.054 0.000 0.965 55 S CB -0.550 62.618 63.200 -0.053 0.000 0.773 55 S HN 0.427 nan 8.310 nan 0.000 0.504 56 G N 0.555 109.327 108.800 -0.046 0.000 2.880 56 G HA2 0.530 4.490 3.960 -0.000 0.000 0.209 56 G HA3 0.530 4.490 3.960 -0.000 0.000 0.209 56 G C 0.416 175.299 174.900 -0.029 0.000 1.157 56 G CA 0.173 45.254 45.100 -0.032 0.000 0.779 56 G HN 0.807 nan 8.290 nan 0.000 0.539 57 A N -0.062 122.730 122.820 -0.046 0.000 2.304 57 A HA 0.595 4.915 4.320 -0.000 0.000 0.271 57 A C 1.360 178.927 177.584 -0.028 0.000 1.091 57 A CA -0.503 51.507 52.037 -0.046 0.000 0.812 57 A CB 0.635 19.585 19.000 -0.083 0.000 1.056 57 A HN 0.237 nan 8.150 nan 0.000 0.489 58 R N -0.052 120.441 120.500 -0.013 0.000 2.148 58 R HA 0.170 4.510 4.340 -0.000 0.000 0.223 58 R C 0.274 176.571 176.300 -0.005 0.000 1.088 58 R CA 1.260 57.360 56.100 0.000 0.000 0.985 58 R CB -0.010 30.301 30.300 0.018 0.000 0.880 58 R HN 0.765 nan 8.270 nan 0.000 0.451 59 A N 0.326 123.141 122.820 -0.008 0.000 2.465 59 A HA 0.439 4.759 4.320 -0.000 0.000 0.292 59 A C -1.149 176.440 177.584 0.008 0.000 1.041 59 A CA -0.598 51.435 52.037 -0.007 0.000 0.718 59 A CB 1.900 20.895 19.000 -0.009 0.000 1.266 59 A HN -0.044 nan 8.150 nan 0.000 0.403 60 V N 2.952 122.869 119.914 0.005 0.000 2.275 60 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 60 V C 0.313 176.437 176.094 0.050 0.000 1.028 60 V CA -0.003 62.335 62.300 0.064 0.000 0.810 60 V CB 0.583 32.407 31.823 0.001 0.000 1.043 60 V HN 1.024 nan 8.190 nan 0.000 0.453 61 E N 3.072 123.266 120.200 -0.010 0.000 2.538 61 E HA 0.323 4.673 4.350 -0.000 0.000 0.207 61 E C -0.781 175.396 176.600 -0.706 0.000 1.002 61 E CA 0.153 56.332 56.400 -0.368 0.000 0.952 61 E CB 0.669 30.066 29.700 -0.504 0.000 1.031 61 E HN 0.596 nan 8.360 nan 0.000 0.476 62 F N 0.254 120.255 119.950 0.084 0.000 2.620 62 F HA 0.291 4.818 4.527 -0.000 0.000 0.320 62 F C -0.111 175.708 175.800 0.033 0.000 1.069 62 F CA -1.409 56.554 58.000 -0.061 0.000 0.953 62 F CB 1.167 39.954 39.000 -0.355 0.000 1.322 62 F HN -0.272 nan 8.300 nan 0.000 0.479 63 D N 1.730 122.233 120.400 0.171 0.000 2.402 63 D HA 0.080 4.720 4.640 -0.000 0.000 0.235 63 D C -0.643 175.691 176.300 0.057 0.000 1.226 63 D CA 0.138 54.213 54.000 0.126 0.000 0.918 63 D CB -0.105 40.733 40.800 0.065 0.000 1.043 63 D HN 0.248 nan 8.370 nan 0.000 0.506 64 Y N 0.736 121.023 120.300 -0.021 0.000 2.511 64 Y HA 0.111 4.661 4.550 0.000 0.000 0.332 64 Y C 0.784 176.512 175.900 -0.286 0.000 1.177 64 Y CA -0.019 57.960 58.100 -0.200 0.000 1.422 64 Y CB 0.711 39.043 38.460 -0.214 0.000 1.271 64 Y HN 0.056 nan 8.280 nan 0.000 0.550 65 V N 5.168 124.852 119.914 -0.383 0.000 2.588 65 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 65 V C -0.860 174.868 176.094 -0.611 0.000 1.042 65 V CA -1.259 60.839 62.300 -0.336 0.000 0.877 65 V CB 1.381 33.056 31.823 -0.246 0.000 0.996 65 V HN 0.413 nan 8.190 nan 0.000 0.425 66 F N 3.740 123.611 119.950 -0.132 0.000 2.411 66 F HA 0.611 5.138 4.527 0.000 0.000 0.352 66 F C 0.515 176.194 175.800 -0.202 0.000 1.123 66 F CA -0.627 57.269 58.000 -0.174 0.000 1.044 66 F CB 1.621 40.559 39.000 -0.104 0.000 1.135 66 F HN 0.213 nan 8.300 nan 0.000 0.461 67 K N 3.614 123.901 120.400 -0.188 0.000 2.323 67 K HA 0.562 4.882 4.320 -0.000 0.000 0.259 67 K C -1.040 175.554 176.600 -0.010 0.000 0.947 67 K CA -0.727 55.467 56.287 -0.156 0.000 0.819 67 K CB 2.640 34.924 32.500 -0.361 0.000 1.109 67 K HN 0.326 nan 8.250 nan 0.000 0.429 68 V N 3.203 123.151 119.914 0.056 0.000 2.407 68 V HA 0.303 4.423 4.120 -0.000 0.000 0.278 68 V C 0.161 176.323 176.094 0.113 0.000 1.037 68 V CA -0.927 61.431 62.300 0.097 0.000 0.900 68 V CB 1.348 33.221 31.823 0.084 0.000 0.983 68 V HN 0.554 nan 8.190 nan 0.000 0.459 69 V N 2.143 122.143 119.914 0.143 0.000 2.628 69 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 69 V C -0.252 175.853 176.094 0.019 0.000 1.045 69 V CA -1.158 61.203 62.300 0.102 0.000 0.905 69 V CB 1.650 33.562 31.823 0.149 0.000 0.997 69 V HN 0.775 nan 8.190 nan 0.000 0.436 70 K N 3.468 123.866 120.400 -0.003 0.000 2.262 70 K HA 0.395 4.715 4.320 -0.000 0.000 0.288 70 K C -0.856 175.696 176.600 -0.081 0.000 1.090 70 K CA 0.163 56.438 56.287 -0.021 0.000 0.918 70 K CB 0.089 32.588 32.500 -0.003 0.000 1.139 70 K HN 0.871 nan 8.250 nan 0.000 0.462 71 D N 2.277 122.605 120.400 -0.119 0.000 2.804 71 D HA 0.053 4.693 4.640 -0.000 0.000 0.209 71 D C -0.383 175.896 176.300 -0.035 0.000 1.314 71 D CA -0.367 53.522 54.000 -0.185 0.000 0.894 71 D CB 1.392 41.816 40.800 -0.626 0.000 1.615 71 D HN 0.279 nan 8.370 nan 0.000 0.571 72 D N 0.690 121.107 120.400 0.028 0.000 2.348 72 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 72 D C 0.866 177.252 176.300 0.144 0.000 0.970 72 D CA 0.570 54.619 54.000 0.081 0.000 0.889 72 D CB 0.219 41.052 40.800 0.056 0.000 0.912 72 D HN 0.412 nan 8.370 nan 0.000 0.524 73 S N -0.063 115.758 115.700 0.201 0.000 2.564 73 S HA 0.177 4.647 4.470 -0.000 0.000 0.278 73 S C 0.294 175.102 174.600 0.347 0.000 1.333 73 S CA -0.834 57.524 58.200 0.263 0.000 1.048 73 S CB 1.732 65.103 63.200 0.284 0.000 0.900 73 S HN -0.129 nan 8.310 nan 0.000 0.505 74 V N 4.272 124.332 119.914 0.243 0.000 2.370 74 V HA 0.400 4.520 4.120 -0.000 0.000 0.257 74 V C 0.253 176.460 176.094 0.188 0.000 1.064 74 V CA -0.210 62.237 62.300 0.246 0.000 0.975 74 V CB -0.926 31.049 31.823 0.253 0.000 1.067 74 V HN 0.909 nan 8.190 nan 0.000 0.485 75 N N 2.888 121.636 118.700 0.080 0.000 2.710 75 N HA 0.808 5.548 4.740 -0.000 0.000 0.257 75 N C -1.328 174.145 175.510 -0.062 0.000 1.327 75 N CA -0.097 52.921 53.050 -0.053 0.000 0.861 75 N CB 2.530 40.852 38.487 -0.275 0.000 1.532 75 N HN 0.650 nan 8.380 nan 0.000 0.499 76 A N 0.983 123.862 122.820 0.099 0.000 2.549 76 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 76 A C -1.840 175.945 177.584 0.336 0.000 1.061 76 A CA -0.602 51.511 52.037 0.128 0.000 0.690 76 A CB 0.723 19.770 19.000 0.079 0.000 1.287 76 A HN 0.596 nan 8.150 nan 0.000 0.402 77 F N -0.476 119.596 119.950 0.203 0.000 2.615 77 F HA 0.808 5.335 4.527 -0.000 0.000 0.312 77 F C -0.171 175.769 175.800 0.233 0.000 1.119 77 F CA -0.911 57.254 58.000 0.275 0.000 0.979 77 F CB 1.091 40.267 39.000 0.293 0.000 1.266 77 F HN 0.856 nan 8.300 nan 0.000 0.444 78 A N 4.409 127.429 122.820 0.332 0.000 2.309 78 A HA 0.790 5.110 4.320 -0.000 0.000 0.298 78 A C -0.146 177.502 177.584 0.108 0.000 1.165 78 A CA -0.655 51.464 52.037 0.136 0.000 0.821 78 A CB 0.377 19.465 19.000 0.146 0.000 1.102 78 A HN 1.059 nan 8.150 nan 0.000 0.500 79 I N -0.481 120.003 120.570 -0.143 0.000 3.076 79 I HA 0.677 4.847 4.170 -0.000 0.000 0.313 79 I C -2.677 173.273 176.117 -0.279 0.000 1.053 79 I CA -3.072 57.969 61.300 -0.432 0.000 1.048 79 I CB 1.302 38.889 38.000 -0.688 0.000 1.264 79 I HN 0.265 nan 8.210 nan 0.000 0.498 80 P HA 0.145 nan 4.420 nan 0.000 0.266 80 P C 0.423 177.478 177.300 -0.408 0.000 1.193 80 P CA 1.001 63.973 63.100 -0.214 0.000 0.770 80 P CB 0.470 32.146 31.700 -0.040 0.000 0.836 81 G N 1.457 109.773 108.800 -0.806 0.000 2.132 81 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.234 81 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.234 81 G C 0.721 174.840 174.900 -1.301 0.000 0.989 81 G CA 0.282 44.624 45.100 -1.264 0.000 0.676 81 G HN 1.072 nan 8.290 nan 0.000 0.522 82 G N -1.335 106.743 108.800 -1.203 0.000 2.149 82 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 82 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 82 G C 0.150 174.521 174.900 -0.880 0.000 1.018 82 G CA 0.797 45.127 45.100 -1.282 0.000 0.728 82 G HN 1.124 nan 8.290 nan 0.000 0.508 83 R N -0.507 119.637 120.500 -0.595 0.000 2.295 83 R HA 0.599 4.939 4.340 -0.000 0.000 0.324 83 R C -0.468 175.533 176.300 -0.499 0.000 0.968 83 R CA -0.699 55.080 56.100 -0.535 0.000 0.837 83 R CB 2.324 32.381 30.300 -0.406 0.000 1.133 83 R HN 0.097 nan 8.270 nan 0.000 0.450 84 V N 4.381 123.928 119.914 -0.612 0.000 2.444 84 V HA 0.332 4.452 4.120 -0.000 0.000 0.294 84 V C -0.965 174.808 176.094 -0.535 0.000 1.022 84 V CA -0.920 61.132 62.300 -0.414 0.000 0.850 84 V CB 1.165 32.862 31.823 -0.209 0.000 0.992 84 V HN 0.601 nan 8.190 nan 0.000 0.426 85 Y N 3.128 123.116 120.300 -0.520 0.000 2.342 85 Y HA 0.655 5.205 4.550 -0.000 0.000 0.334 85 Y C 0.122 175.843 175.900 -0.299 0.000 1.067 85 Y CA -0.767 57.018 58.100 -0.526 0.000 1.128 85 Y CB 1.928 39.749 38.460 -1.065 0.000 1.200 85 Y HN 0.367 nan 8.280 nan 0.000 0.464 86 V N 3.458 123.421 119.914 0.082 0.000 2.443 86 V HA 0.238 4.358 4.120 -0.000 0.000 0.293 86 V C -0.354 175.906 176.094 0.277 0.000 1.021 86 V CA -1.052 61.331 62.300 0.139 0.000 0.848 86 V CB 0.732 32.616 31.823 0.102 0.000 0.998 86 V HN 0.826 nan 8.190 nan 0.000 0.424 87 H N 2.581 121.736 119.070 0.141 0.000 2.732 87 H HA 0.075 4.631 4.556 -0.000 0.000 0.351 87 H C 1.407 176.804 175.328 0.115 0.000 1.090 87 H CA 0.277 56.414 56.048 0.148 0.000 1.431 87 H CB 1.701 31.571 29.762 0.179 0.000 1.447 87 H HN 0.870 nan 8.280 nan 0.000 0.582 88 T N -0.024 114.639 114.554 0.181 0.000 2.759 88 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 88 T C 2.286 177.068 174.700 0.136 0.000 1.042 88 T CA 0.993 63.164 62.100 0.118 0.000 1.140 88 T CB -0.660 68.245 68.868 0.063 0.000 0.864 88 T HN 0.738 nan 8.240 nan 0.000 0.455 89 G N 1.572 110.477 108.800 0.175 0.000 2.442 89 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 89 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 89 G C 1.448 176.475 174.900 0.211 0.000 1.141 89 G CA 1.046 46.255 45.100 0.183 0.000 0.763 89 G HN 0.535 nan 8.290 nan 0.000 0.554 90 L N 0.169 121.533 121.223 0.234 0.000 2.056 90 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 90 L C 2.625 179.594 176.870 0.166 0.000 1.078 90 L CA 1.385 56.350 54.840 0.208 0.000 0.749 90 L CB -0.466 41.672 42.059 0.133 0.000 0.901 90 L HN 0.189 nan 8.230 nan 0.000 0.433 91 L N -0.398 120.912 121.223 0.145 0.000 2.083 91 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 91 L C 2.585 179.526 176.870 0.117 0.000 1.083 91 L CA 1.578 56.499 54.840 0.136 0.000 0.752 91 L CB -0.553 41.555 42.059 0.083 0.000 0.899 91 L HN 0.246 nan 8.230 nan 0.000 0.433 92 K N -0.504 119.958 120.400 0.103 0.000 2.155 92 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 92 K C 2.143 178.834 176.600 0.152 0.000 1.052 92 K CA 1.074 57.411 56.287 0.083 0.000 0.948 92 K CB -0.110 32.429 32.500 0.065 0.000 0.728 92 K HN 0.286 nan 8.250 nan 0.000 0.448 93 A N 1.691 124.644 122.820 0.221 0.000 1.970 93 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 93 A C 1.196 179.024 177.584 0.405 0.000 1.170 93 A CA 0.550 52.757 52.037 0.283 0.000 0.645 93 A CB -0.227 18.974 19.000 0.335 0.000 0.816 93 A HN 0.266 nan 8.150 nan 0.000 0.447 94 A N 0.452 123.541 122.820 0.449 0.000 2.520 94 A HA 0.264 4.584 4.320 -0.000 0.000 0.245 94 A C 0.521 178.334 177.584 0.382 0.000 1.072 94 A CA 0.194 52.472 52.037 0.402 0.000 0.761 94 A CB 0.097 19.229 19.000 0.219 0.000 1.004 94 A HN 0.343 nan 8.150 nan 0.000 0.499 95 D N 0.522 121.064 120.400 0.237 0.000 2.289 95 D HA -0.001 4.639 4.640 -0.000 0.000 0.207 95 D C 0.395 176.713 176.300 0.032 0.000 0.966 95 D CA 1.274 55.375 54.000 0.169 0.000 0.868 95 D CB 0.124 40.987 40.800 0.105 0.000 0.943 95 D HN 0.854 nan 8.370 nan 0.000 0.514 96 N N -1.280 117.191 118.700 -0.382 0.000 3.046 96 N HA 0.007 4.747 4.740 -0.000 0.000 0.243 96 N C 0.351 175.103 175.510 -1.263 0.000 1.452 96 N CA -0.537 51.989 53.050 -0.873 0.000 0.882 96 N CB 1.800 40.092 38.487 -0.324 0.000 1.425 96 N HN -0.271 nan 8.380 nan 0.000 0.517 97 E N 0.278 119.800 120.200 -1.130 0.000 2.160 97 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 97 E C 0.798 177.135 176.600 -0.439 0.000 0.991 97 E CA 1.954 58.008 56.400 -0.578 0.000 0.810 97 E CB -0.003 29.646 29.700 -0.085 0.000 0.742 97 E HN 0.631 nan 8.360 nan 0.000 0.466 98 T N 0.703 115.051 114.554 -0.344 0.000 2.708 98 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 98 T C 1.482 175.983 174.700 -0.332 0.000 1.037 98 T CA 1.447 63.354 62.100 -0.322 0.000 1.146 98 T CB -0.196 68.598 68.868 -0.124 0.000 0.865 98 T HN 0.293 nan 8.240 nan 0.000 0.435 99 E N 0.586 120.631 120.200 -0.259 0.000 2.058 99 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 99 E C 2.173 178.543 176.600 -0.383 0.000 0.997 99 E CA 1.001 57.277 56.400 -0.207 0.000 0.801 99 E CB -0.304 29.374 29.700 -0.038 0.000 0.746 99 E HN 0.219 nan 8.360 nan 0.000 0.450 100 L N 1.120 122.116 121.223 -0.378 0.000 1.989 100 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 100 L C 2.225 178.885 176.870 -0.349 0.000 1.071 100 L CA 2.311 56.956 54.840 -0.324 0.000 0.749 100 L CB -0.750 41.250 42.059 -0.099 0.000 0.890 100 L HN 0.055 nan 8.230 nan 0.000 0.431 101 A N -0.505 122.045 122.820 -0.450 0.000 1.933 101 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 101 A C 2.360 179.726 177.584 -0.362 0.000 1.175 101 A CA 1.526 53.245 52.037 -0.530 0.000 0.628 101 A CB -1.653 16.683 19.000 -1.106 0.000 0.814 101 A HN 0.573 nan 8.150 nan 0.000 0.444 102 G N -0.323 108.287 108.800 -0.317 0.000 2.476 102 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 102 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 102 G C 1.537 176.357 174.900 -0.133 0.000 1.164 102 G CA 1.432 46.421 45.100 -0.185 0.000 0.768 102 G HN 0.334 nan 8.290 nan 0.000 0.560 103 V N 1.049 120.846 119.914 -0.196 0.000 2.295 103 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 103 V C 2.939 178.993 176.094 -0.066 0.000 1.049 103 V CA 1.616 63.828 62.300 -0.147 0.000 1.024 103 V CB -0.484 31.179 31.823 -0.266 0.000 0.648 103 V HN 0.358 nan 8.190 nan 0.000 0.447 104 L N 0.062 121.221 121.223 -0.106 0.000 2.083 104 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 104 L C 2.695 179.560 176.870 -0.009 0.000 1.083 104 L CA 1.510 56.325 54.840 -0.041 0.000 0.752 104 L CB -0.830 41.168 42.059 -0.102 0.000 0.899 104 L HN 0.377 nan 8.230 nan 0.000 0.433 105 A N -0.606 122.183 122.820 -0.053 0.000 1.930 105 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 105 A C 2.090 179.662 177.584 -0.020 0.000 1.175 105 A CA 1.674 53.687 52.037 -0.039 0.000 0.627 105 A CB -0.737 18.227 19.000 -0.059 0.000 0.815 105 A HN 0.496 nan 8.150 nan 0.000 0.443 106 H N -0.361 118.648 119.070 -0.102 0.000 2.321 106 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 106 H C 2.010 177.244 175.328 -0.157 0.000 1.087 106 H CA 1.956 57.915 56.048 -0.150 0.000 1.319 106 H CB 0.112 29.787 29.762 -0.144 0.000 1.379 106 H HN 0.335 nan 8.280 nan 0.000 0.501 107 E N 0.419 120.653 120.200 0.057 0.000 2.072 107 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 107 E C 2.569 179.236 176.600 0.111 0.000 0.985 107 E CA 0.983 57.472 56.400 0.148 0.000 0.801 107 E CB -0.264 29.555 29.700 0.199 0.000 0.750 107 E HN 0.590 nan 8.360 nan 0.000 0.452 108 I N 1.721 122.344 120.570 0.088 0.000 2.208 108 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 108 I C 1.956 178.096 176.117 0.038 0.000 1.097 108 I CA 0.969 62.333 61.300 0.106 0.000 1.363 108 I CB -0.244 37.792 38.000 0.059 0.000 1.051 108 I HN 0.072 nan 8.210 nan 0.000 0.413 109 N N -0.453 118.197 118.700 -0.083 0.000 2.331 109 N HA -0.144 4.596 4.740 -0.000 0.000 0.180 109 N C 1.753 177.125 175.510 -0.229 0.000 1.019 109 N CA 0.853 53.812 53.050 -0.152 0.000 0.881 109 N CB -0.282 38.102 38.487 -0.172 0.000 0.972 109 N HN 0.432 nan 8.380 nan 0.000 0.435 110 H N 1.170 120.125 119.070 -0.192 0.000 2.387 110 H HA -0.021 4.535 4.556 0.000 0.000 0.299 110 H C 1.950 177.156 175.328 -0.204 0.000 1.099 110 H CA 1.329 57.241 56.048 -0.226 0.000 1.315 110 H CB -0.169 29.519 29.762 -0.124 0.000 1.380 110 H HN 0.226 nan 8.280 nan 0.000 0.513 111 A N 0.389 123.257 122.820 0.079 0.000 1.898 111 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 111 A C 2.876 180.542 177.584 0.137 0.000 1.181 111 A CA 1.365 53.456 52.037 0.090 0.000 0.620 111 A CB -0.792 18.311 19.000 0.172 0.000 0.819 111 A HN 0.213 nan 8.150 nan 0.000 0.442 112 V N -0.134 119.854 119.914 0.124 0.000 2.287 112 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 112 V C 2.841 178.928 176.094 -0.011 0.000 1.053 112 V CA 2.032 64.397 62.300 0.108 0.000 1.027 112 V CB -0.980 30.858 31.823 0.026 0.000 0.646 112 V HN 0.592 nan 8.190 nan 0.000 0.447 113 A N -1.088 121.603 122.820 -0.214 0.000 2.238 113 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 113 A C 1.226 178.617 177.584 -0.321 0.000 1.177 113 A CA 0.232 52.052 52.037 -0.362 0.000 0.804 113 A CB -0.359 18.191 19.000 -0.750 0.000 0.823 113 A HN 0.600 nan 8.150 nan 0.000 0.482 114 R N -1.400 119.005 120.500 -0.158 0.000 3.531 114 R HA -0.250 4.090 4.340 -0.000 0.000 0.280 114 R C 0.324 176.627 176.300 0.006 0.000 1.130 114 R CA 1.013 57.113 56.100 0.000 0.000 0.757 114 R CB -2.822 27.541 30.300 0.105 0.000 1.218 114 R HN 0.831 nan 8.270 nan 0.000 0.454 115 H N -0.826 118.200 119.070 -0.074 0.000 2.389 115 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 115 H C 2.363 177.793 175.328 0.171 0.000 1.081 115 H CA 0.838 56.781 56.048 -0.174 0.000 1.345 115 H CB 0.169 29.717 29.762 -0.358 0.000 1.393 115 H HN 0.518 nan 8.280 nan 0.000 0.520 116 G N 0.270 109.287 108.800 0.361 0.000 2.433 116 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 116 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 116 G C 1.938 176.975 174.900 0.230 0.000 1.186 116 G CA 1.578 46.889 45.100 0.352 0.000 0.779 116 G HN 0.505 nan 8.290 nan 0.000 0.543 117 T N -0.953 113.713 114.554 0.187 0.000 2.904 117 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 117 T C 2.336 177.137 174.700 0.167 0.000 1.059 117 T CA 0.980 63.182 62.100 0.172 0.000 1.137 117 T CB -0.182 68.786 68.868 0.167 0.000 0.879 117 T HN 0.302 nan 8.240 nan 0.000 0.467 118 R N 0.844 121.472 120.500 0.214 0.000 2.073 118 R HA 0.069 4.409 4.340 -0.000 0.000 0.234 118 R C 1.750 178.097 176.300 0.080 0.000 1.134 118 R CA 0.986 57.236 56.100 0.250 0.000 0.952 118 R CB -0.388 30.158 30.300 0.411 0.000 0.850 118 R HN 0.421 nan 8.270 nan 0.000 0.433 122 Q N 1.241 120.687 119.800 -0.589 0.000 2.167 122 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 122 Q C 1.959 177.804 176.000 -0.257 0.000 0.970 122 Q CA 2.121 57.675 55.803 -0.415 0.000 0.855 122 Q CB 0.101 28.656 28.738 -0.305 0.000 0.911 122 Q HN 0.467 nan 8.270 nan 0.000 0.438 123 E N -0.933 119.068 120.200 -0.331 0.000 2.033 123 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 123 E C 1.028 177.336 176.600 -0.487 0.000 0.979 123 E CA 1.420 57.513 56.400 -0.512 0.000 0.802 123 E CB -0.106 29.067 29.700 -0.878 0.000 0.763 123 E HN 0.497 nan 8.360 nan 0.000 0.449 124 Y N -0.693 119.572 120.300 -0.058 0.000 2.509 124 Y HA 0.423 4.973 4.550 -0.000 0.000 0.270 124 Y C 0.916 176.809 175.900 -0.012 0.000 1.103 124 Y CA 0.572 58.653 58.100 -0.032 0.000 1.278 124 Y CB 0.863 39.307 38.460 -0.027 0.000 1.087 124 Y HN 0.180 nan 8.280 nan 0.000 0.542 125 G N -0.611 108.252 108.800 0.104 0.000 2.663 125 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.686 125 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.686 125 G C -0.032 174.964 174.900 0.161 0.000 1.246 125 G CA -0.262 44.911 45.100 0.122 0.000 0.795 125 G HN 0.223 nan 8.290 nan 0.000 0.627 126 Y N 1.219 121.568 120.300 0.080 0.000 2.181 126 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 126 Y C 2.969 178.915 175.900 0.078 0.000 1.146 126 Y CA 3.028 61.184 58.100 0.094 0.000 1.164 126 Y CB -0.180 38.349 38.460 0.116 0.000 0.982 126 Y HN 0.746 nan 8.280 nan 0.000 0.515 127 S N 0.872 116.656 115.700 0.140 0.000 2.370 127 S HA -0.273 4.197 4.470 -0.000 0.000 0.226 127 S C 2.026 176.588 174.600 -0.063 0.000 1.033 127 S CA 1.553 59.767 58.200 0.023 0.000 1.011 127 S CB -1.087 62.180 63.200 0.111 0.000 0.852 127 S HN 0.646 nan 8.310 nan 0.000 0.457 128 L N 1.753 122.967 121.223 -0.015 0.000 2.056 128 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 128 L C 2.266 179.091 176.870 -0.076 0.000 1.078 128 L CA 1.289 56.107 54.840 -0.035 0.000 0.749 128 L CB -0.350 41.712 42.059 0.005 0.000 0.901 128 L HN 0.175 nan 8.230 nan 0.000 0.433 129 V N 0.050 119.920 119.914 -0.073 0.000 2.358 129 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 129 V C 2.459 178.458 176.094 -0.159 0.000 1.047 129 V CA 1.667 63.923 62.300 -0.072 0.000 1.035 129 V CB -0.553 31.260 31.823 -0.016 0.000 0.658 129 V HN 0.468 nan 8.190 nan 0.000 0.452 130 L N 0.233 121.254 121.223 -0.336 0.000 2.079 130 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 130 L C 2.485 179.255 176.870 -0.166 0.000 1.081 130 L CA 2.103 56.746 54.840 -0.328 0.000 0.752 130 L CB -0.747 40.982 42.059 -0.551 0.000 0.896 130 L HN 0.272 nan 8.230 nan 0.000 0.433 131 S N -0.601 115.016 115.700 -0.138 0.000 2.382 131 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 131 S C 1.910 176.450 174.600 -0.100 0.000 1.027 131 S CA 1.451 59.594 58.200 -0.095 0.000 0.991 131 S CB -0.384 62.769 63.200 -0.078 0.000 0.823 131 S HN 0.462 nan 8.310 nan 0.000 0.469 132 L N 0.907 122.063 121.223 -0.113 0.000 2.046 132 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 132 L C 2.336 179.134 176.870 -0.120 0.000 1.077 132 L CA 0.932 55.689 54.840 -0.138 0.000 0.747 132 L CB -0.859 41.118 42.059 -0.138 0.000 0.896 132 L HN 0.200 nan 8.230 nan 0.000 0.432 133 V N 0.318 120.182 119.914 -0.083 0.000 2.332 133 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 133 V C 2.232 178.294 176.094 -0.052 0.000 1.055 133 V CA 1.790 64.057 62.300 -0.054 0.000 1.038 133 V CB -0.395 31.406 31.823 -0.037 0.000 0.651 133 V HN 0.391 nan 8.190 nan 0.000 0.450 134 L N -0.160 121.028 121.223 -0.058 0.000 2.446 134 L HA 0.327 4.667 4.340 -0.000 0.000 0.219 134 L C 1.634 178.473 176.870 -0.051 0.000 1.116 134 L CA 0.790 55.604 54.840 -0.044 0.000 0.844 134 L CB -0.469 41.568 42.059 -0.036 0.000 0.970 134 L HN 0.538 nan 8.230 nan 0.000 0.457 135 G N 0.702 109.459 108.800 -0.072 0.000 2.212 135 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.255 135 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.255 135 G C -0.101 174.761 174.900 -0.063 0.000 1.062 135 G CA -0.040 45.014 45.100 -0.076 0.000 0.815 135 G HN 0.264 nan 8.290 nan 0.000 0.497 142 A N 0.103 122.851 122.820 -0.120 0.000 1.930 142 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 142 A C 1.882 179.452 177.584 -0.023 0.000 1.175 142 A CA 2.063 54.068 52.037 -0.053 0.000 0.627 142 A CB -0.417 18.556 19.000 -0.045 0.000 0.815 142 A HN 0.588 nan 8.150 nan 0.000 0.443 143 Q N -0.029 119.743 119.800 -0.047 0.000 2.084 143 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 143 Q C 1.819 177.806 176.000 -0.022 0.000 0.978 143 Q CA 1.653 57.431 55.803 -0.042 0.000 0.844 143 Q CB -0.394 28.303 28.738 -0.068 0.000 0.898 143 Q HN 0.625 nan 8.270 nan 0.000 0.426 144 L N -0.350 120.869 121.223 -0.007 0.000 2.109 144 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 144 L C 2.384 179.400 176.870 0.244 0.000 1.086 144 L CA 0.762 55.645 54.840 0.070 0.000 0.760 144 L CB -0.776 41.342 42.059 0.099 0.000 0.910 144 L HN 0.371 nan 8.230 nan 0.000 0.437 145 A N 0.631 123.686 122.820 0.393 0.000 1.873 145 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 145 A C 2.374 180.082 177.584 0.206 0.000 1.193 145 A CA 2.065 54.391 52.037 0.481 0.000 0.629 145 A CB -1.386 17.835 19.000 0.369 0.000 0.826 145 A HN 0.436 nan 8.150 nan 0.000 0.447 146 G N -1.412 107.444 108.800 0.092 0.000 2.446 146 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 146 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 146 G C 1.686 176.558 174.900 -0.047 0.000 1.168 146 G CA 1.125 46.235 45.100 0.017 0.000 0.771 146 G HN 0.606 nan 8.290 nan 0.000 0.551 147 Q N -0.475 119.287 119.800 -0.063 0.000 2.123 147 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 147 Q C 2.595 178.457 176.000 -0.230 0.000 0.966 147 Q CA 0.734 56.469 55.803 -0.113 0.000 0.845 147 Q CB -0.088 28.603 28.738 -0.079 0.000 0.907 147 Q HN 0.526 nan 8.270 nan 0.000 0.439 148 L N -1.379 119.626 121.223 -0.364 0.000 2.249 148 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 148 L C 0.914 177.162 176.870 -1.036 0.000 1.090 148 L CA 0.483 54.839 54.840 -0.807 0.000 0.802 148 L CB 0.158 41.498 42.059 -1.199 0.000 0.947 148 L HN 0.157 nan 8.230 nan 0.000 0.453 149 F N -0.817 118.979 119.950 -0.256 0.000 2.798 149 F HA 0.360 4.887 4.527 -0.000 0.000 0.328 149 F C 1.415 176.956 175.800 -0.431 0.000 1.098 149 F CA -0.742 56.991 58.000 -0.445 0.000 1.172 149 F CB -0.362 38.419 39.000 -0.365 0.000 1.072 149 F HN -0.151 nan 8.300 nan 0.000 0.555 150 G N 0.703 109.429 108.800 -0.123 0.000 2.588 150 G HA2 0.270 4.230 3.960 -0.000 0.000 0.278 150 G HA3 0.270 4.230 3.960 -0.000 0.000 0.278 150 G C 0.847 175.694 174.900 -0.088 0.000 1.307 150 G CA -0.396 44.656 45.100 -0.081 0.000 1.016 150 G HN 0.222 nan 8.290 nan 0.000 0.503 151 K N -1.515 118.868 120.400 -0.028 0.000 2.362 151 K HA 0.246 4.566 4.320 -0.000 0.000 0.200 151 K C 1.410 178.004 176.600 -0.011 0.000 1.046 151 K CA 1.647 57.938 56.287 0.006 0.000 0.952 151 K CB 0.092 32.609 32.500 0.029 0.000 0.753 151 K HN 0.356 nan 8.250 nan 0.000 0.466 152 A N 0.437 123.235 122.820 -0.038 0.000 2.508 152 A HA 0.449 4.769 4.320 -0.000 0.000 0.250 152 A C 1.075 178.612 177.584 -0.078 0.000 1.208 152 A CA -0.099 51.912 52.037 -0.043 0.000 0.960 152 A CB -0.054 18.926 19.000 -0.032 0.000 1.099 152 A HN 0.331 nan 8.150 nan 0.000 0.542 157 Y N 2.671 122.901 120.300 -0.115 0.000 2.334 157 Y HA 0.507 5.057 4.550 0.000 0.000 0.328 157 Y C 1.185 177.049 175.900 -0.060 0.000 1.130 157 Y CA -0.445 57.631 58.100 -0.040 0.000 1.163 157 Y CB 1.322 39.792 38.460 0.018 0.000 1.207 157 Y HN 0.714 nan 8.280 nan 0.000 0.471 158 S N 2.532 118.243 115.700 0.019 0.000 2.569 158 S HA 0.010 4.480 4.470 -0.000 0.000 0.274 158 S C 1.504 176.082 174.600 -0.037 0.000 1.353 158 S CA -0.414 57.709 58.200 -0.127 0.000 1.023 158 S CB 0.699 63.661 63.200 -0.397 0.000 0.876 158 S HN 0.908 nan 8.310 nan 0.000 0.540 159 R N 0.964 121.440 120.500 -0.041 0.000 2.117 159 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 159 R C 1.798 178.105 176.300 0.011 0.000 1.143 159 R CA 2.187 58.290 56.100 0.005 0.000 0.968 159 R CB -0.505 29.788 30.300 -0.011 0.000 0.863 159 R HN 0.859 nan 8.270 nan 0.000 0.444 160 E N -0.588 119.577 120.200 -0.059 0.000 2.077 160 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 160 E C 1.784 178.452 176.600 0.114 0.000 0.989 160 E CA 1.434 57.827 56.400 -0.012 0.000 0.800 160 E CB -0.252 29.404 29.700 -0.073 0.000 0.746 160 E HN 0.397 nan 8.360 nan 0.000 0.452 161 Y N 1.247 121.482 120.300 -0.109 0.000 2.200 161 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 161 Y C 2.160 177.979 175.900 -0.136 0.000 1.137 161 Y CA 0.742 58.603 58.100 -0.397 0.000 1.163 161 Y CB -0.470 37.563 38.460 -0.713 0.000 0.988 161 Y HN 0.046 nan 8.280 nan 0.000 0.518 162 E N 0.262 120.597 120.200 0.226 0.000 2.085 162 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 162 E C 1.795 178.527 176.600 0.220 0.000 0.994 162 E CA 1.002 57.583 56.400 0.303 0.000 0.801 162 E CB -0.337 29.542 29.700 0.298 0.000 0.743 162 E HN 0.474 nan 8.360 nan 0.000 0.453 163 N N 0.961 119.757 118.700 0.160 0.000 2.166 163 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 163 N C 1.852 177.460 175.510 0.163 0.000 1.019 163 N CA 0.943 54.077 53.050 0.140 0.000 0.856 163 N CB -0.369 38.171 38.487 0.088 0.000 0.993 163 N HN 0.317 nan 8.380 nan 0.000 0.426 164 Q N 0.454 120.352 119.800 0.164 0.000 2.050 164 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 164 Q C 1.882 177.986 176.000 0.174 0.000 0.980 164 Q CA 1.652 57.570 55.803 0.193 0.000 0.840 164 Q CB -0.097 28.801 28.738 0.266 0.000 0.898 164 Q HN 0.354 nan 8.270 nan 0.000 0.424 165 A N 0.768 123.629 122.820 0.068 0.000 1.933 165 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 165 A C 1.684 179.192 177.584 -0.128 0.000 1.175 165 A CA 1.791 53.664 52.037 -0.273 0.000 0.628 165 A CB -0.593 17.776 19.000 -1.052 0.000 0.814 165 A HN 0.456 nan 8.150 nan 0.000 0.444 166 D N -1.117 119.340 120.400 0.094 0.000 2.097 166 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 166 D C 1.644 178.025 176.300 0.135 0.000 0.989 166 D CA 1.267 55.375 54.000 0.180 0.000 0.827 166 D CB -0.471 40.440 40.800 0.185 0.000 0.966 166 D HN 0.457 nan 8.370 nan 0.000 0.456 167 F N 1.252 121.216 119.950 0.024 0.000 2.095 167 F HA -0.154 4.373 4.527 0.000 0.000 0.298 167 F C 2.163 177.965 175.800 0.003 0.000 1.104 167 F CA 1.286 59.295 58.000 0.014 0.000 1.232 167 F CB -0.235 38.778 39.000 0.021 0.000 0.987 167 F HN -0.104 nan 8.300 nan 0.000 0.475 168 L N -0.302 121.009 121.223 0.146 0.000 2.141 168 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 168 L C 2.773 179.606 176.870 -0.061 0.000 1.094 168 L CA 1.096 55.950 54.840 0.023 0.000 0.763 168 L CB -1.477 40.621 42.059 0.064 0.000 0.908 168 L HN 0.345 nan 8.230 nan 0.000 0.437 169 G N -0.380 108.392 108.800 -0.046 0.000 2.418 169 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 169 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 169 G C 1.609 176.479 174.900 -0.051 0.000 1.158 169 G CA 0.766 45.842 45.100 -0.040 0.000 0.771 169 G HN 0.161 nan 8.290 nan 0.000 0.545 170 V N 0.669 120.533 119.914 -0.084 0.000 2.295 170 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 170 V C 2.609 178.649 176.094 -0.090 0.000 1.049 170 V CA 2.337 64.576 62.300 -0.101 0.000 1.024 170 V CB -0.338 31.394 31.823 -0.151 0.000 0.648 170 V HN 0.593 nan 8.190 nan 0.000 0.447 171 E N -0.291 119.808 120.200 -0.169 0.000 2.077 171 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 171 E C 1.214 177.825 176.600 0.017 0.000 0.989 171 E CA 1.254 57.597 56.400 -0.095 0.000 0.800 171 E CB -0.062 29.530 29.700 -0.181 0.000 0.746 171 E HN 0.597 nan 8.360 nan 0.000 0.452 175 K N 1.032 121.431 120.400 -0.003 0.000 2.097 175 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 175 K C 1.767 178.288 176.600 -0.132 0.000 1.049 175 K CA 1.291 57.517 56.287 -0.101 0.000 0.933 175 K CB -0.165 32.330 32.500 -0.009 0.000 0.717 175 K HN 0.349 nan 8.250 nan 0.000 0.442 176 A N 0.372 123.145 122.820 -0.079 0.000 2.235 176 A HA 0.161 4.481 4.320 -0.000 0.000 0.208 176 A C 1.347 178.771 177.584 -0.267 0.000 1.172 176 A CA 0.809 52.777 52.037 -0.115 0.000 0.786 176 A CB -0.409 18.603 19.000 0.020 0.000 0.804 176 A HN 0.418 nan 8.150 nan 0.000 0.479 177 G N -2.342 106.331 108.800 -0.211 0.000 2.143 177 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 177 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 177 G C -0.158 174.657 174.900 -0.141 0.000 0.991 177 G CA 0.423 45.413 45.100 -0.184 0.000 0.689 177 G HN 0.418 nan 8.290 nan 0.000 0.522 178 Y N 0.087 120.353 120.300 -0.056 0.000 2.352 178 Y HA 0.530 5.080 4.550 -0.000 0.000 0.326 178 Y C 0.769 176.376 175.900 -0.488 0.000 1.166 178 Y CA -1.596 56.407 58.100 -0.163 0.000 1.182 178 Y CB 0.858 39.225 38.460 -0.154 0.000 1.216 178 Y HN 0.115 nan 8.280 nan 0.000 0.474 179 N N 5.331 123.656 118.700 -0.625 0.000 2.414 179 N HA -0.017 4.723 4.740 -0.000 0.000 0.268 179 N C -1.820 173.426 175.510 -0.441 0.000 1.286 179 N CA -1.146 51.242 53.050 -1.103 0.000 0.896 179 N CB 0.782 38.912 38.487 -0.595 0.000 1.093 179 N HN 0.359 nan 8.380 nan 0.000 0.480 180 P HA -0.057 nan 4.420 nan 0.000 0.239 180 P C 0.228 177.470 177.300 -0.098 0.000 1.184 180 P CA 0.644 63.665 63.100 -0.131 0.000 0.760 180 P CB 0.348 32.010 31.700 -0.064 0.000 0.884 181 N N 0.181 118.818 118.700 -0.105 0.000 2.521 181 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 181 N C 1.981 177.472 175.510 -0.031 0.000 1.146 181 N CA 0.693 53.716 53.050 -0.046 0.000 0.893 181 N CB -0.391 38.082 38.487 -0.024 0.000 0.975 181 N HN 0.211 nan 8.380 nan 0.000 0.451 182 G N 1.725 110.483 108.800 -0.070 0.000 2.476 182 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 182 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 182 G C 1.530 176.432 174.900 0.004 0.000 1.164 182 G CA 0.500 45.561 45.100 -0.065 0.000 0.768 182 G HN 0.241 nan 8.290 nan 0.000 0.560 183 L N 1.530 122.753 121.223 -0.000 0.000 2.027 183 L HA -0.025 4.314 4.340 -0.000 0.000 0.206 183 L C 3.211 180.168 176.870 0.144 0.000 1.074 183 L CA 2.872 57.749 54.840 0.061 0.000 0.745 183 L CB -1.165 40.894 42.059 0.001 0.000 0.898 183 L HN 0.399 nan 8.230 nan 0.000 0.433 184 T N -4.204 110.399 114.554 0.082 0.000 2.867 184 T HA -0.110 4.239 4.350 -0.000 0.000 0.268 184 T C 1.980 176.790 174.700 0.183 0.000 1.057 184 T CA 1.356 63.523 62.100 0.112 0.000 1.136 184 T CB -0.721 68.174 68.868 0.045 0.000 0.874 184 T HN 0.298 nan 8.240 nan 0.000 0.466 185 S N 1.163 116.943 115.700 0.132 0.000 2.368 185 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 185 S C 1.450 176.142 174.600 0.154 0.000 1.030 185 S CA 0.998 59.268 58.200 0.117 0.000 0.999 185 S CB -0.643 62.602 63.200 0.075 0.000 0.844 185 S HN 0.522 nan 8.310 nan 0.000 0.459 186 F N 1.863 121.839 119.950 0.045 0.000 2.095 186 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 186 F C 1.872 177.724 175.800 0.087 0.000 1.104 186 F CA 1.197 59.224 58.000 0.046 0.000 1.232 186 F CB -0.723 38.295 39.000 0.031 0.000 0.987 186 F HN 0.244 nan 8.300 nan 0.000 0.475 187 F N 1.103 120.997 119.950 -0.094 0.000 2.095 187 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 187 F C 2.614 178.321 175.800 -0.155 0.000 1.104 187 F CA 2.296 60.195 58.000 -0.167 0.000 1.232 187 F CB -0.933 38.043 39.000 -0.040 0.000 0.987 187 F HN 0.155 nan 8.300 nan 0.000 0.475 188 Q N 0.433 120.210 119.800 -0.039 0.000 2.061 188 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 188 Q C 2.231 178.101 176.000 -0.216 0.000 0.984 188 Q CA 1.901 57.620 55.803 -0.140 0.000 0.846 188 Q CB -0.063 28.686 28.738 0.017 0.000 0.902 188 Q HN 0.271 nan 8.270 nan 0.000 0.421 189 K N 0.373 120.672 120.400 -0.169 0.000 2.032 189 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 189 K C 2.175 178.619 176.600 -0.260 0.000 1.048 189 K CA 1.112 57.299 56.287 -0.166 0.000 0.927 189 K CB -0.555 31.887 32.500 -0.097 0.000 0.712 189 K HN 0.337 nan 8.250 nan 0.000 0.441 190 L N 0.884 121.851 121.223 -0.427 0.000 2.042 190 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 190 L C 1.351 178.010 176.870 -0.351 0.000 1.076 190 L CA 1.443 56.024 54.840 -0.431 0.000 0.749 190 L CB -0.505 41.217 42.059 -0.561 0.000 0.893 190 L HN 0.260 nan 8.230 nan 0.000 0.432 191 N N -0.599 117.833 118.700 -0.446 0.000 2.449 191 N HA 0.171 4.911 4.740 -0.000 0.000 0.191 191 N C -0.022 175.356 175.510 -0.219 0.000 1.161 191 N CA 0.171 53.003 53.050 -0.364 0.000 0.863 191 N CB 0.334 38.509 38.487 -0.520 0.000 0.980 191 N HN 0.284 nan 8.380 nan 0.000 0.458 208 H N 2.449 121.607 119.070 0.146 0.000 2.539 208 H HA 0.271 4.827 4.556 0.000 0.000 0.247 208 H C -2.650 172.740 175.328 0.103 0.000 1.363 208 H CA -1.698 54.463 56.048 0.189 0.000 1.371 208 H CB 0.908 30.805 29.762 0.224 0.000 1.438 208 H HN 0.272 nan 8.280 nan 0.000 0.523 209 P HA -0.039 nan 4.420 nan 0.000 0.266 209 P C 0.103 177.429 177.300 0.043 0.000 1.215 209 P CA -0.409 62.744 63.100 0.089 0.000 0.763 209 P CB 0.707 32.442 31.700 0.058 0.000 0.806 210 L N 5.127 126.338 121.223 -0.019 0.000 2.375 210 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 210 L C 0.574 177.346 176.870 -0.165 0.000 1.162 210 L CA 0.191 54.910 54.840 -0.202 0.000 0.991 210 L CB -0.854 40.835 42.059 -0.618 0.000 1.315 210 L HN 0.394 nan 8.230 nan 0.000 0.431 211 T N -0.749 113.757 114.554 -0.080 0.000 2.816 211 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 211 T C 1.447 176.115 174.700 -0.052 0.000 0.993 211 T CA -0.186 61.891 62.100 -0.039 0.000 0.994 211 T CB 1.062 69.924 68.868 -0.009 0.000 1.025 211 T HN 0.427 nan 8.240 nan 0.000 0.529 212 S N 0.066 115.754 115.700 -0.021 0.000 2.372 212 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 212 S C 1.900 176.491 174.600 -0.014 0.000 1.044 212 S CA 1.764 59.956 58.200 -0.014 0.000 1.050 212 S CB -0.600 62.602 63.200 0.002 0.000 0.901 212 S HN 0.919 nan 8.310 nan 0.000 0.447 213 E N 0.995 121.191 120.200 -0.007 0.000 2.058 213 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 213 E C 2.298 178.899 176.600 0.001 0.000 0.997 213 E CA 1.038 57.439 56.400 0.002 0.000 0.801 213 E CB -0.045 29.660 29.700 0.008 0.000 0.746 213 E HN 0.384 nan 8.360 nan 0.000 0.450 214 R N 0.062 120.556 120.500 -0.009 0.000 2.081 214 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 214 R C 2.456 178.736 176.300 -0.033 0.000 1.131 214 R CA 1.315 57.409 56.100 -0.009 0.000 0.960 214 R CB -0.233 30.055 30.300 -0.021 0.000 0.856 214 R HN 0.320 nan 8.270 nan 0.000 0.436 215 I N 1.285 121.815 120.570 -0.066 0.000 2.179 215 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 215 I C 2.267 178.372 176.117 -0.020 0.000 1.088 215 I CA 1.634 62.895 61.300 -0.064 0.000 1.357 215 I CB -1.102 36.853 38.000 -0.075 0.000 1.051 215 I HN 0.279 nan 8.210 nan 0.000 0.409 216 Q N 0.173 119.969 119.800 -0.008 0.000 2.084 216 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 216 Q C 2.427 178.438 176.000 0.018 0.000 0.978 216 Q CA 1.505 57.312 55.803 0.007 0.000 0.844 216 Q CB -0.126 28.617 28.738 0.009 0.000 0.898 216 Q HN 0.455 nan 8.270 nan 0.000 0.426 217 R N -0.326 120.189 120.500 0.026 0.000 2.075 217 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 217 R C 2.307 178.640 176.300 0.055 0.000 1.126 217 R CA 1.135 57.266 56.100 0.051 0.000 0.963 217 R CB -0.189 30.152 30.300 0.068 0.000 0.858 217 R HN 0.097 nan 8.270 nan 0.000 0.435 218 V N 1.216 121.150 119.914 0.033 0.000 2.358 218 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 218 V C 2.291 178.388 176.094 0.005 0.000 1.047 218 V CA 1.666 63.977 62.300 0.018 0.000 1.035 218 V CB -0.459 31.364 31.823 0.000 0.000 0.658 218 V HN 0.360 nan 8.190 nan 0.000 0.452 219 Q N -0.247 119.556 119.800 0.005 0.000 2.096 219 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 219 Q C 2.437 178.441 176.000 0.007 0.000 0.982 219 Q CA 1.860 57.667 55.803 0.006 0.000 0.850 219 Q CB -0.398 28.345 28.738 0.009 0.000 0.901 219 Q HN 0.682 nan 8.270 nan 0.000 0.422 220 A N 1.212 124.041 122.820 0.015 0.000 1.877 220 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 220 A C 1.952 179.542 177.584 0.011 0.000 1.186 220 A CA 1.295 53.343 52.037 0.019 0.000 0.620 220 A CB -0.327 18.693 19.000 0.034 0.000 0.822 220 A HN 0.198 nan 8.150 nan 0.000 0.443 221 E N 0.104 120.312 120.200 0.013 0.000 2.058 221 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 221 E C 1.964 178.516 176.600 -0.081 0.000 0.997 221 E CA 1.221 57.601 56.400 -0.033 0.000 0.801 221 E CB -0.476 29.187 29.700 -0.062 0.000 0.746 221 E HN 0.734 nan 8.360 nan 0.000 0.450 222 I N 0.904 121.439 120.570 -0.058 0.000 2.286 222 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 222 I C 2.353 178.445 176.117 -0.041 0.000 1.115 222 I CA 0.989 62.257 61.300 -0.055 0.000 1.392 222 I CB -0.304 37.682 38.000 -0.024 0.000 1.065 222 I HN -0.011 nan 8.210 nan 0.000 0.418 223 A N 0.635 123.441 122.820 -0.024 0.000 2.019 223 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 223 A C 2.171 179.738 177.584 -0.028 0.000 1.164 223 A CA 1.326 53.355 52.037 -0.013 0.000 0.644 223 A CB -0.364 18.635 19.000 -0.002 0.000 0.805 223 A HN 0.356 nan 8.150 nan 0.000 0.449 224 K N -0.744 119.626 120.400 -0.050 0.000 2.459 224 K HA 0.215 4.535 4.320 -0.000 0.000 0.193 224 K C -0.228 176.307 176.600 -0.108 0.000 1.030 224 K CA 0.002 56.252 56.287 -0.062 0.000 1.026 224 K CB -0.092 32.378 32.500 -0.050 0.000 0.809 224 K HN 0.415 nan 8.250 nan 0.000 0.504 225 L N 1.906 123.040 121.223 -0.148 0.000 2.379 225 L HA 0.266 4.606 4.340 -0.000 0.000 0.269 225 L C -2.229 174.585 176.870 -0.093 0.000 1.084 225 L CA -2.429 52.268 54.840 -0.239 0.000 0.802 225 L CB 0.454 42.266 42.059 -0.411 0.000 1.175 225 L HN -0.195 nan 8.230 nan 0.000 0.448 226 P HA 0.111 nan 4.420 nan 0.000 0.267 226 P C -2.405 174.921 177.300 0.044 0.000 1.209 226 P CA -0.863 62.248 63.100 0.019 0.000 0.763 226 P CB -0.215 31.518 31.700 0.056 0.000 0.816 227 P HA 0.021 nan 4.420 nan 0.000 0.265 227 P C -0.725 176.555 177.300 -0.033 0.000 1.193 227 P CA 0.325 63.437 63.100 0.019 0.000 0.765 227 P CB 0.538 32.245 31.700 0.013 0.000 0.823 228 Q N 1.063 120.799 119.800 -0.106 0.000 2.578 228 Q HA 0.475 4.815 4.340 -0.000 0.000 0.284 228 Q C -1.142 174.636 176.000 -0.370 0.000 0.960 228 Q CA -1.146 54.509 55.803 -0.246 0.000 0.809 228 Q CB 1.383 29.923 28.738 -0.329 0.000 1.462 228 Q HN 0.215 nan 8.270 nan 0.000 0.392 229 R N 1.297 121.622 120.500 -0.292 0.000 2.234 229 R HA 0.303 4.643 4.340 -0.000 0.000 0.324 229 R C -1.129 174.996 176.300 -0.292 0.000 1.054 229 R CA -0.317 55.665 56.100 -0.197 0.000 0.912 229 R CB 0.474 30.720 30.300 -0.090 0.000 1.030 229 R HN 0.486 nan 8.270 nan 0.000 0.455 230 Y N 3.611 123.914 120.300 0.006 0.000 2.383 230 Y HA 0.178 4.729 4.550 0.001 0.000 0.344 230 Y C 0.487 176.379 175.900 -0.013 0.000 0.986 230 Y CA -0.411 57.686 58.100 -0.006 0.000 1.175 230 Y CB 0.705 39.177 38.460 0.020 0.000 1.152 230 Y HN 0.263 nan 8.280 nan 0.000 0.511 231 L N 4.680 125.948 121.223 0.075 0.000 2.305 231 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 231 L C 0.172 177.063 176.870 0.036 0.000 1.085 231 L CA -0.450 54.410 54.840 0.034 0.000 0.813 231 L CB 0.993 43.045 42.059 -0.011 0.000 1.157 231 L HN 0.667 nan 8.230 nan 0.000 0.436 232 T N -1.895 112.685 114.554 0.044 0.000 2.900 232 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 232 T C -0.889 173.838 174.700 0.044 0.000 1.044 232 T CA -0.866 61.265 62.100 0.051 0.000 0.995 232 T CB 2.618 71.529 68.868 0.072 0.000 1.072 232 T HN 0.371 nan 8.240 nan 0.000 0.473 233 D N 1.206 121.639 120.400 0.055 0.000 2.461 233 D HA 0.261 4.901 4.640 -0.000 0.000 0.240 233 D C 0.539 176.895 176.300 0.093 0.000 1.094 233 D CA -0.535 53.501 54.000 0.060 0.000 0.868 233 D CB 1.157 41.985 40.800 0.048 0.000 1.062 233 D HN 0.487 nan 8.370 nan 0.000 0.530 234 E N 1.847 122.100 120.200 0.089 0.000 2.476 234 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 234 E C 1.340 178.018 176.600 0.131 0.000 1.064 234 E CA 0.145 56.623 56.400 0.129 0.000 0.866 234 E CB 0.236 30.001 29.700 0.108 0.000 0.952 234 E HN 0.501 nan 8.360 nan 0.000 0.492 235 T N 1.388 115.992 114.554 0.083 0.000 2.570 235 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 235 T C 1.801 176.511 174.700 0.017 0.000 1.071 235 T CA 1.823 63.950 62.100 0.046 0.000 1.172 235 T CB -0.114 68.776 68.868 0.036 0.000 0.864 235 T HN 0.308 nan 8.240 nan 0.000 0.421 236 E N -0.413 119.804 120.200 0.028 0.000 2.072 236 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 236 E C 1.982 178.387 176.600 -0.325 0.000 0.985 236 E CA 0.771 57.122 56.400 -0.081 0.000 0.801 236 E CB -0.204 29.534 29.700 0.064 0.000 0.750 236 E HN 0.488 nan 8.360 nan 0.000 0.452 237 F N 1.859 121.609 119.950 -0.334 0.000 2.095 237 F HA -0.214 4.313 4.527 0.000 0.000 0.298 237 F C 1.990 177.635 175.800 -0.260 0.000 1.104 237 F CA 1.699 59.461 58.000 -0.398 0.000 1.232 237 F CB 0.006 38.968 39.000 -0.063 0.000 0.987 237 F HN -0.147 nan 8.300 nan 0.000 0.475 238 K N 0.161 120.513 120.400 -0.080 0.000 2.097 238 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 238 K C 2.242 178.713 176.600 -0.215 0.000 1.050 238 K CA 1.353 57.562 56.287 -0.128 0.000 0.938 238 K CB -0.278 32.243 32.500 0.035 0.000 0.718 238 K HN 0.265 nan 8.250 nan 0.000 0.442 239 K N 1.151 121.433 120.400 -0.197 0.000 1.991 239 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 239 K C 2.051 178.505 176.600 -0.244 0.000 1.049 239 K CA 1.277 57.456 56.287 -0.179 0.000 0.932 239 K CB -0.005 32.411 32.500 -0.140 0.000 0.717 239 K HN -0.020 nan 8.250 nan 0.000 0.441 240 I N 1.859 122.205 120.570 -0.373 0.000 2.163 240 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 240 I C 2.484 178.387 176.117 -0.357 0.000 1.085 240 I CA 1.476 62.551 61.300 -0.375 0.000 1.347 240 I CB -1.104 36.572 38.000 -0.539 0.000 1.044 240 I HN 0.311 nan 8.210 nan 0.000 0.408 241 K N 0.944 121.027 120.400 -0.529 0.000 2.063 241 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 241 K C 2.201 178.663 176.600 -0.231 0.000 1.048 241 K CA 1.661 57.686 56.287 -0.436 0.000 0.928 241 K CB -0.447 31.667 32.500 -0.643 0.000 0.713 241 K HN 0.339 nan 8.250 nan 0.000 0.442 242 G N 0.989 109.666 108.800 -0.205 0.000 2.476 242 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 242 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 242 G C 1.567 176.410 174.900 -0.095 0.000 1.164 242 G CA 1.078 46.106 45.100 -0.120 0.000 0.768 242 G HN 0.350 nan 8.290 nan 0.000 0.560 243 R N -0.163 120.273 120.500 -0.107 0.000 2.096 243 R HA 0.085 4.425 4.340 -0.000 0.000 0.235 243 R C 2.549 178.812 176.300 -0.062 0.000 1.127 243 R CA 0.984 57.038 56.100 -0.076 0.000 0.968 243 R CB -0.298 29.955 30.300 -0.077 0.000 0.861 243 R HN 0.410 nan 8.270 nan 0.000 0.440 244 L N 0.210 121.387 121.223 -0.077 0.000 2.156 244 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 244 L C 2.157 179.008 176.870 -0.033 0.000 1.095 244 L CA 1.170 55.981 54.840 -0.049 0.000 0.770 244 L CB -0.243 41.784 42.059 -0.053 0.000 0.914 244 L HN 0.138 nan 8.230 nan 0.000 0.439 245 K N 0.219 120.594 120.400 -0.042 0.000 2.362 245 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 245 K C 1.929 178.518 176.600 -0.018 0.000 1.046 245 K CA 0.740 57.013 56.287 -0.024 0.000 0.952 245 K CB 0.015 32.500 32.500 -0.026 0.000 0.753 245 K HN 0.333 nan 8.250 nan 0.000 0.466 246 L N 0.517 121.725 121.223 -0.024 0.000 2.291 246 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 246 L C 1.237 178.100 176.870 -0.011 0.000 1.120 246 L CA 0.425 55.255 54.840 -0.018 0.000 0.799 246 L CB -0.121 41.925 42.059 -0.022 0.000 0.925 246 L HN 0.143 nan 8.230 nan 0.000 0.446 247 E N 0.000 120.194 120.200 -0.010 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 247 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440