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 2b0d_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKXXE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.562 174.600 -0.063 0.000 1.055 2 S CA 0.000 58.266 58.200 0.110 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 L N 1.559 122.583 121.223 -0.332 0.000 2.013 3 L HA 0.036 4.360 4.340 -0.027 0.000 0.212 3 L C 2.671 179.345 176.870 -0.326 0.000 1.073 3 L CA 2.528 56.908 54.840 -0.766 0.000 0.753 3 L CB -0.718 41.053 42.059 -0.479 0.000 0.890 3 L HN 0.897 nan 8.230 nan 0.000 0.432 4 R N -0.609 119.759 120.500 -0.221 0.000 2.073 4 R HA -0.178 4.145 4.340 -0.027 0.000 0.234 4 R C 2.475 178.582 176.300 -0.322 0.000 1.134 4 R CA 1.881 57.718 56.100 -0.438 0.000 0.952 4 R CB -0.421 29.496 30.300 -0.639 0.000 0.850 4 R HN 0.718 nan 8.270 nan 0.000 0.433 5 S N 0.224 115.802 115.700 -0.203 0.000 2.368 5 S HA -0.132 4.322 4.470 -0.027 0.000 0.225 5 S C 1.480 176.016 174.600 -0.105 0.000 1.030 5 S CA 1.409 59.523 58.200 -0.144 0.000 0.999 5 S CB -0.287 62.862 63.200 -0.085 0.000 0.844 5 S HN 0.319 nan 8.310 nan 0.000 0.459 6 D N 1.368 121.721 120.400 -0.078 0.000 2.117 6 D HA 0.006 4.630 4.640 -0.027 0.000 0.198 6 D C 1.886 178.156 176.300 -0.049 0.000 0.982 6 D CA 0.770 54.755 54.000 -0.024 0.000 0.828 6 D CB -0.538 40.302 40.800 0.066 0.000 0.967 6 D HN 0.339 nan 8.370 nan 0.000 0.464 7 L N 0.618 121.778 121.223 -0.104 0.000 1.994 7 L HA -0.105 4.219 4.340 -0.027 0.000 0.208 7 L C 2.022 178.850 176.870 -0.070 0.000 1.071 7 L CA 1.318 56.107 54.840 -0.085 0.000 0.745 7 L CB -0.715 41.289 42.059 -0.092 0.000 0.892 7 L HN -0.031 nan 8.230 nan 0.000 0.431 8 I N -0.142 120.363 120.570 -0.109 0.000 2.493 8 I HA -0.209 3.945 4.170 -0.027 0.000 0.254 8 I C 2.004 178.119 176.117 -0.003 0.000 1.160 8 I CA 1.160 62.419 61.300 -0.068 0.000 1.445 8 I CB -0.734 37.197 38.000 -0.114 0.000 1.086 8 I HN 0.349 nan 8.210 nan 0.000 0.433 9 N N 1.052 119.738 118.700 -0.024 0.000 2.106 9 N HA -0.043 4.681 4.740 -0.027 0.000 0.188 9 N C 1.935 177.488 175.510 0.073 0.000 1.029 9 N CA 1.631 54.686 53.050 0.007 0.000 0.848 9 N CB -0.582 37.894 38.487 -0.018 0.000 1.007 9 N HN 0.450 nan 8.380 nan 0.000 0.423 10 A N 0.946 123.791 122.820 0.043 0.000 1.902 10 A HA -0.066 4.238 4.320 -0.027 0.000 0.217 10 A C 2.306 179.932 177.584 0.070 0.000 1.181 10 A CA 1.007 53.073 52.037 0.049 0.000 0.623 10 A CB -0.751 18.260 19.000 0.018 0.000 0.818 10 A HN 0.217 nan 8.150 nan 0.000 0.443 11 L N -2.451 118.811 121.223 0.065 0.000 2.005 11 L HA -0.179 4.145 4.340 -0.027 0.000 0.207 11 L C 2.592 179.542 176.870 0.132 0.000 1.072 11 L CA 1.912 56.804 54.840 0.087 0.000 0.744 11 L CB -0.823 41.254 42.059 0.030 0.000 0.895 11 L HN 0.559 nan 8.230 nan 0.000 0.433 12 Y N 0.993 121.296 120.300 0.005 0.000 2.193 12 Y HA -0.365 4.170 4.550 -0.026 0.000 0.285 12 Y C 2.330 178.253 175.900 0.037 0.000 1.166 12 Y CA 2.148 60.254 58.100 0.010 0.000 1.181 12 Y CB -0.105 38.355 38.460 0.000 0.000 0.976 12 Y HN 0.268 nan 8.280 nan 0.000 0.520 13 D N -0.359 120.186 120.400 0.243 0.000 2.103 13 D HA -0.184 4.440 4.640 -0.027 0.000 0.199 13 D C 2.042 178.410 176.300 0.114 0.000 0.978 13 D CA 1.472 55.569 54.000 0.163 0.000 0.829 13 D CB -0.187 40.699 40.800 0.143 0.000 0.981 13 D HN 0.401 nan 8.370 nan 0.000 0.464 14 E N 0.387 120.689 120.200 0.170 0.000 2.118 14 E HA -0.190 4.143 4.350 -0.027 0.000 0.195 14 E C 1.859 178.743 176.600 0.475 0.000 0.992 14 E CA 1.106 57.688 56.400 0.303 0.000 0.804 14 E CB -0.365 29.398 29.700 0.105 0.000 0.741 14 E HN 0.296 nan 8.360 nan 0.000 0.458 15 N N -0.514 118.392 118.700 0.342 0.000 2.069 15 N HA -0.206 4.518 4.740 -0.027 0.000 0.191 15 N C 1.644 177.151 175.510 -0.005 0.000 1.031 15 N CA 1.269 54.415 53.050 0.160 0.000 0.852 15 N CB 0.019 38.478 38.487 -0.046 0.000 1.018 15 N HN 0.211 nan 8.380 nan 0.000 0.423 16 Q N 0.184 119.930 119.800 -0.089 0.000 2.170 16 Q HA -0.096 4.228 4.340 -0.027 0.000 0.203 16 Q C 2.132 178.066 176.000 -0.110 0.000 0.976 16 Q CA 1.789 57.518 55.803 -0.123 0.000 0.858 16 Q CB -0.349 28.321 28.738 -0.113 0.000 0.907 16 Q HN 0.575 nan 8.270 nan 0.000 0.433 17 K N -0.288 120.017 120.400 -0.159 0.000 2.323 17 K HA 0.055 4.359 4.320 -0.027 0.000 0.197 17 K C 0.170 176.384 176.600 -0.643 0.000 1.043 17 K CA 0.718 56.736 56.287 -0.448 0.000 0.997 17 K CB 0.214 32.307 32.500 -0.679 0.000 0.807 17 K HN 0.181 nan 8.250 nan 0.000 0.497 18 Y N -0.135 120.267 120.300 0.169 0.000 2.477 18 Y HA 0.514 5.048 4.550 -0.027 0.000 0.347 18 Y C -1.018 174.955 175.900 0.122 0.000 0.981 18 Y CA -2.155 56.067 58.100 0.203 0.000 1.033 18 Y CB 2.180 40.861 38.460 0.369 0.000 1.245 18 Y HN 0.002 nan 8.280 nan 0.000 0.455 19 D N 1.897 122.457 120.400 0.266 0.000 2.462 19 D HA 0.330 4.954 4.640 -0.027 0.000 0.245 19 D C -0.828 175.591 176.300 0.199 0.000 1.122 19 D CA -0.301 53.819 54.000 0.199 0.000 0.864 19 D CB 2.088 42.995 40.800 0.177 0.000 1.098 19 D HN 0.214 nan 8.370 nan 0.000 0.541 20 V N 2.245 122.249 119.914 0.150 0.000 2.585 20 V HA 0.014 4.118 4.120 -0.027 0.000 0.296 20 V C 1.559 177.736 176.094 0.138 0.000 1.035 20 V CA -0.037 62.341 62.300 0.130 0.000 1.084 20 V CB 0.756 32.611 31.823 0.054 0.000 0.953 20 V HN 0.853 nan 8.190 nan 0.000 0.483 21 C N 1.882 121.216 119.300 0.056 0.000 3.559 21 C HA 0.769 5.213 4.460 -0.027 0.000 0.314 21 C C 0.763 175.726 174.990 -0.044 0.000 1.419 21 C CA 0.067 59.071 59.018 -0.024 0.000 1.775 21 C CB -0.755 26.941 27.740 -0.073 0.000 2.430 21 C HN 1.079 nan 8.230 nan 0.000 0.686 22 G N 0.421 109.220 108.800 -0.001 0.000 2.342 22 G HA2 0.491 4.435 3.960 -0.027 0.000 0.297 22 G HA3 0.491 4.435 3.960 -0.027 0.000 0.297 22 G C -1.883 173.047 174.900 0.051 0.000 1.313 22 G CA -0.461 44.650 45.100 0.019 0.000 0.830 22 G HN 0.039 nan 8.290 nan 0.000 0.506 23 I N 0.748 121.376 120.570 0.097 0.000 2.460 23 I HA 0.602 4.756 4.170 -0.027 0.000 0.298 23 I C -0.140 176.076 176.117 0.164 0.000 0.989 23 I CA -0.716 60.651 61.300 0.112 0.000 1.173 23 I CB 1.469 39.534 38.000 0.108 0.000 1.338 23 I HN 0.512 nan 8.210 nan 0.000 0.456 24 I N 4.112 124.757 120.570 0.125 0.000 2.689 24 I HA 0.386 4.540 4.170 -0.027 0.000 0.299 24 I C 0.011 176.204 176.117 0.127 0.000 1.059 24 I CA -0.239 61.136 61.300 0.124 0.000 1.055 24 I CB 2.111 40.152 38.000 0.068 0.000 1.243 24 I HN 0.733 nan 8.210 nan 0.000 0.425 25 S N 4.720 120.506 115.700 0.142 0.000 2.690 25 S HA 0.556 5.010 4.470 -0.027 0.000 0.291 25 S C 0.874 175.516 174.600 0.070 0.000 1.138 25 S CA -0.141 58.131 58.200 0.121 0.000 1.013 25 S CB 1.751 65.057 63.200 0.177 0.000 1.053 25 S HN 0.783 nan 8.310 nan 0.000 0.539 26 A N 0.382 123.234 122.820 0.053 0.000 2.076 26 A HA -0.040 4.264 4.320 -0.027 0.000 0.220 26 A C 1.527 179.131 177.584 0.032 0.000 1.160 26 A CA 1.489 53.547 52.037 0.036 0.000 0.653 26 A CB -0.843 18.174 19.000 0.028 0.000 0.801 26 A HN 0.850 nan 8.150 nan 0.000 0.455 27 E N -1.500 118.723 120.200 0.039 0.000 2.489 27 E HA 0.338 4.672 4.350 -0.027 0.000 0.193 27 E C 1.168 177.780 176.600 0.022 0.000 1.057 27 E CA 0.659 57.077 56.400 0.028 0.000 0.866 27 E CB -0.061 29.657 29.700 0.031 0.000 0.916 27 E HN 0.714 nan 8.360 nan 0.000 0.500 28 G N 0.997 109.814 108.800 0.027 0.000 2.141 28 G HA2 -0.334 3.610 3.960 -0.027 0.000 0.231 28 G HA3 -0.334 3.610 3.960 -0.027 0.000 0.231 28 G C 0.193 175.092 174.900 -0.001 0.000 0.984 28 G CA 0.078 45.188 45.100 0.017 0.000 0.660 28 G HN 0.214 nan 8.290 nan 0.000 0.525 29 K N 0.479 120.875 120.400 -0.006 0.000 2.258 29 K HA 0.632 4.936 4.320 -0.027 0.000 0.284 29 K C 0.149 176.667 176.600 -0.137 0.000 1.051 29 K CA -0.560 55.663 56.287 -0.107 0.000 0.923 29 K CB 0.312 32.724 32.500 -0.145 0.000 1.046 29 K HN 0.267 nan 8.250 nan 0.000 0.474 30 I N 4.504 124.957 120.570 -0.196 0.000 2.412 30 I HA 0.248 4.402 4.170 -0.027 0.000 0.296 30 I C -0.983 175.000 176.117 -0.222 0.000 0.987 30 I CA -0.992 60.255 61.300 -0.087 0.000 1.180 30 I CB 1.057 39.072 38.000 0.024 0.000 1.340 30 I HN 0.485 nan 8.210 nan 0.000 0.455 31 Y N 5.638 125.984 120.300 0.077 0.000 2.364 31 Y HA 0.472 5.011 4.550 -0.018 0.000 0.340 31 Y C -2.317 173.619 175.900 0.060 0.000 0.975 31 Y CA -2.670 55.476 58.100 0.077 0.000 1.089 31 Y CB 0.960 39.441 38.460 0.035 0.000 1.192 31 Y HN 0.356 nan 8.280 nan 0.000 0.454 32 P HA 0.150 nan 4.420 nan 0.000 0.274 32 P C -0.802 176.533 177.300 0.058 0.000 1.264 32 P CA -0.230 62.923 63.100 0.089 0.000 0.795 32 P CB 0.709 32.471 31.700 0.104 0.000 1.064 33 L N -0.437 120.784 121.223 -0.003 0.000 2.334 33 L HA 0.628 4.952 4.340 -0.027 0.000 0.272 33 L C 1.169 178.010 176.870 -0.048 0.000 1.020 33 L CA -0.755 54.066 54.840 -0.032 0.000 0.812 33 L CB 1.074 43.099 42.059 -0.056 0.000 1.264 33 L HN 0.382 nan 8.230 nan 0.000 0.439 34 G N -0.622 108.139 108.800 -0.065 0.000 2.588 34 G HA2 0.438 4.382 3.960 -0.027 0.000 0.281 34 G HA3 0.438 4.382 3.960 -0.027 0.000 0.281 34 G C 0.431 175.273 174.900 -0.096 0.000 1.236 34 G CA 0.248 45.308 45.100 -0.067 0.000 0.969 34 G HN 0.804 nan 8.290 nan 0.000 0.504 35 S N -1.593 114.058 115.700 -0.080 0.000 2.568 35 S HA 0.553 5.007 4.470 -0.027 0.000 0.232 35 S C 0.783 175.337 174.600 -0.077 0.000 0.975 35 S CA 0.665 58.818 58.200 -0.078 0.000 0.949 35 S CB -0.588 62.596 63.200 -0.027 0.000 0.829 35 S HN 1.065 nan 8.310 nan 0.000 0.479 36 D N -0.326 120.014 120.400 -0.101 0.000 2.277 36 D HA 0.508 5.132 4.640 -0.027 0.000 0.250 36 D C 0.955 177.208 176.300 -0.079 0.000 1.032 36 D CA 0.182 54.138 54.000 -0.073 0.000 0.947 36 D CB 0.144 40.903 40.800 -0.069 0.000 1.159 36 D HN 0.081 nan 8.370 nan 0.000 0.460 37 T N -0.104 114.476 114.554 0.044 0.000 2.881 37 T HA 0.018 4.351 4.350 -0.027 0.000 0.270 37 T C 2.780 177.467 174.700 -0.022 0.000 1.068 37 T CA 2.010 64.171 62.100 0.101 0.000 1.131 37 T CB -0.306 68.701 68.868 0.232 0.000 0.871 37 T HN 0.698 nan 8.240 nan 0.000 0.479 38 K N 1.165 121.546 120.400 -0.032 0.000 2.044 38 K HA -0.096 4.208 4.320 -0.027 0.000 0.210 38 K C 2.461 179.003 176.600 -0.097 0.000 1.049 38 K CA 1.809 58.069 56.287 -0.045 0.000 0.927 38 K CB -1.410 31.067 32.500 -0.038 0.000 0.713 38 K HN 0.338 nan 8.250 nan 0.000 0.443 39 V N 1.064 120.893 119.914 -0.141 0.000 2.239 39 V HA -0.150 3.954 4.120 -0.027 0.000 0.242 39 V C 2.585 178.485 176.094 -0.323 0.000 1.038 39 V CA 1.663 63.849 62.300 -0.190 0.000 1.002 39 V CB -0.453 31.263 31.823 -0.179 0.000 0.641 39 V HN 0.516 nan 8.190 nan 0.000 0.449 40 L N 1.125 122.061 121.223 -0.478 0.000 2.081 40 L HA -0.218 4.106 4.340 -0.027 0.000 0.212 40 L C 2.742 179.029 176.870 -0.971 0.000 1.080 40 L CA 1.991 56.264 54.840 -0.945 0.000 0.754 40 L CB -0.877 40.453 42.059 -1.215 0.000 0.893 40 L HN 0.582 nan 8.230 nan 0.000 0.433 41 S N -1.797 113.660 115.700 -0.405 0.000 2.368 41 S HA -0.190 4.264 4.470 -0.027 0.000 0.225 41 S C 1.969 176.474 174.600 -0.158 0.000 1.030 41 S CA 1.628 59.734 58.200 -0.157 0.000 0.999 41 S CB -0.759 62.455 63.200 0.025 0.000 0.844 41 S HN 0.327 nan 8.310 nan 0.000 0.459 42 T N 2.465 116.919 114.554 -0.167 0.000 2.674 42 T HA 0.028 4.362 4.350 -0.027 0.000 0.265 42 T C 1.693 176.318 174.700 -0.125 0.000 1.039 42 T CA 1.600 63.638 62.100 -0.105 0.000 1.150 42 T CB -0.526 68.286 68.868 -0.092 0.000 0.864 42 T HN 0.289 nan 8.240 nan 0.000 0.427 43 I N 0.811 121.233 120.570 -0.246 0.000 2.163 43 I HA -0.123 4.030 4.170 -0.027 0.000 0.243 43 I C 1.892 177.943 176.117 -0.109 0.000 1.085 43 I CA 1.320 62.491 61.300 -0.215 0.000 1.347 43 I CB -0.615 37.177 38.000 -0.347 0.000 1.044 43 I HN 0.183 nan 8.210 nan 0.000 0.408 44 F N 0.401 120.178 119.950 -0.288 0.000 2.216 44 F HA -0.167 4.356 4.527 -0.007 0.000 0.300 44 F C 2.550 178.182 175.800 -0.280 0.000 1.085 44 F CA 1.036 58.716 58.000 -0.533 0.000 1.326 44 F CB -1.091 37.325 39.000 -0.973 0.000 1.027 44 F HN 0.226 nan 8.300 nan 0.000 0.497 45 E N 0.451 120.691 120.200 0.068 0.000 2.072 45 E HA -0.137 4.197 4.350 -0.027 0.000 0.190 45 E C 2.346 179.060 176.600 0.189 0.000 0.982 45 E CA 0.748 57.245 56.400 0.162 0.000 0.803 45 E CB -0.165 29.619 29.700 0.140 0.000 0.755 45 E HN 0.355 nan 8.360 nan 0.000 0.453 46 L N -0.141 121.165 121.223 0.138 0.000 2.109 46 L HA -0.128 4.196 4.340 -0.027 0.000 0.207 46 L C 2.473 179.435 176.870 0.153 0.000 1.086 46 L CA 0.707 55.625 54.840 0.131 0.000 0.760 46 L CB -0.454 41.656 42.059 0.085 0.000 0.910 46 L HN 0.116 nan 8.230 nan 0.000 0.437 47 F N 0.685 120.644 119.950 0.016 0.000 2.186 47 F HA -0.196 4.314 4.527 -0.028 0.000 0.299 47 F C 2.531 178.350 175.800 0.030 0.000 1.090 47 F CA 1.596 59.605 58.000 0.016 0.000 1.307 47 F CB -0.031 38.984 39.000 0.025 0.000 1.019 47 F HN -0.060 nan 8.300 nan 0.000 0.489 48 S N 0.296 116.102 115.700 0.177 0.000 2.395 48 S HA -0.084 4.370 4.470 -0.027 0.000 0.225 48 S C 1.863 176.410 174.600 -0.089 0.000 1.027 48 S CA 0.715 58.963 58.200 0.080 0.000 0.965 48 S CB -0.259 63.062 63.200 0.202 0.000 0.812 48 S HN 0.351 nan 8.310 nan 0.000 0.482 49 R N 1.565 122.052 120.500 -0.022 0.000 2.136 49 R HA -0.145 4.179 4.340 -0.027 0.000 0.242 49 R C -0.570 175.664 176.300 -0.110 0.000 1.131 49 R CA 2.018 58.085 56.100 -0.054 0.000 0.937 49 R CB -1.978 28.451 30.300 0.216 0.000 0.863 49 R HN 0.413 nan 8.270 nan 0.000 0.435 50 P HA -0.132 nan 4.420 nan 0.000 0.220 50 P C 1.289 178.519 177.300 -0.117 0.000 1.148 50 P CA 1.446 64.491 63.100 -0.092 0.000 0.803 50 P CB -0.086 31.548 31.700 -0.110 0.000 0.782 51 I N -0.482 119.996 120.570 -0.153 0.000 2.202 51 I HA -0.192 3.961 4.170 -0.027 0.000 0.242 51 I C 2.738 178.785 176.117 -0.117 0.000 1.091 51 I CA 1.190 62.414 61.300 -0.127 0.000 1.368 51 I CB -0.708 37.215 38.000 -0.129 0.000 1.058 51 I HN -0.196 nan 8.210 nan 0.000 0.410 52 I N 1.251 121.708 120.570 -0.188 0.000 2.163 52 I HA -0.340 3.814 4.170 -0.027 0.000 0.243 52 I C 2.435 178.466 176.117 -0.143 0.000 1.085 52 I CA 2.005 63.167 61.300 -0.231 0.000 1.347 52 I CB -0.585 37.093 38.000 -0.537 0.000 1.044 52 I HN 0.367 nan 8.210 nan 0.000 0.408 53 N N 1.309 119.937 118.700 -0.119 0.000 2.166 53 N HA -0.257 4.467 4.740 -0.027 0.000 0.186 53 N C 1.814 177.318 175.510 -0.009 0.000 1.019 53 N CA 1.607 54.637 53.050 -0.034 0.000 0.856 53 N CB -0.135 38.349 38.487 -0.006 0.000 0.993 53 N HN 0.218 nan 8.380 nan 0.000 0.426 54 K N -0.060 120.327 120.400 -0.022 0.000 2.002 54 K HA -0.088 4.216 4.320 -0.027 0.000 0.209 54 K C 1.677 178.298 176.600 0.035 0.000 1.048 54 K CA 1.365 57.653 56.287 0.000 0.000 0.930 54 K CB -0.120 32.370 32.500 -0.016 0.000 0.714 54 K HN 0.133 nan 8.250 nan 0.000 0.438 55 I N 1.533 122.122 120.570 0.031 0.000 2.252 55 I HA -0.167 3.987 4.170 -0.027 0.000 0.245 55 I C 2.571 178.776 176.117 0.146 0.000 1.102 55 I CA 1.410 62.761 61.300 0.085 0.000 1.385 55 I CB -1.631 36.381 38.000 0.020 0.000 1.064 55 I HN 0.284 nan 8.210 nan 0.000 0.414 56 A N 0.826 123.693 122.820 0.078 0.000 1.902 56 A HA -0.208 4.096 4.320 -0.027 0.000 0.217 56 A C 2.488 180.190 177.584 0.195 0.000 1.181 56 A CA 2.300 54.416 52.037 0.132 0.000 0.623 56 A CB -1.009 18.034 19.000 0.072 0.000 0.818 56 A HN 0.466 nan 8.150 nan 0.000 0.443 57 E N -0.556 119.711 120.200 0.112 0.000 2.077 57 E HA -0.182 4.152 4.350 -0.027 0.000 0.193 57 E C 2.218 178.868 176.600 0.084 0.000 0.989 57 E CA 2.558 59.004 56.400 0.076 0.000 0.800 57 E CB -1.335 28.388 29.700 0.038 0.000 0.746 57 E HN 0.872 nan 8.360 nan 0.000 0.452 58 K N 0.424 120.887 120.400 0.106 0.000 2.360 58 K HA -0.141 4.163 4.320 -0.027 0.000 0.201 58 K C 1.769 178.363 176.600 -0.009 0.000 1.046 58 K CA 1.527 57.849 56.287 0.058 0.000 0.940 58 K CB -0.767 31.780 32.500 0.078 0.000 0.748 58 K HN 0.810 nan 8.250 nan 0.000 0.465 59 H N -1.716 117.415 119.070 0.102 0.000 2.594 59 H HA 0.255 4.795 4.556 -0.026 0.000 0.279 59 H C 1.280 176.669 175.328 0.101 0.000 1.042 59 H CA 0.278 56.420 56.048 0.158 0.000 1.177 59 H CB 0.843 30.784 29.762 0.300 0.000 1.524 59 H HN 0.585 nan 8.280 nan 0.000 0.537 60 G N 1.051 109.914 108.800 0.104 0.000 2.143 60 G HA2 -0.302 3.642 3.960 -0.027 0.000 0.248 60 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.248 60 G C -0.399 174.412 174.900 -0.148 0.000 0.991 60 G CA -0.014 45.056 45.100 -0.050 0.000 0.689 60 G HN 0.342 nan 8.290 nan 0.000 0.522 61 Y N -0.010 120.276 120.300 -0.023 0.000 2.310 61 Y HA 0.600 5.135 4.550 -0.026 0.000 0.326 61 Y C 1.104 176.913 175.900 -0.152 0.000 1.151 61 Y CA -1.065 56.979 58.100 -0.094 0.000 1.195 61 Y CB 0.869 39.304 38.460 -0.042 0.000 1.210 61 Y HN 0.042 nan 8.280 nan 0.000 0.483 62 I N 4.010 124.467 120.570 -0.189 0.000 2.396 62 I HA 0.228 4.382 4.170 -0.027 0.000 0.292 62 I C -0.362 175.697 176.117 -0.096 0.000 0.999 62 I CA -0.673 60.489 61.300 -0.231 0.000 1.310 62 I CB 1.082 38.779 38.000 -0.504 0.000 1.404 62 I HN 0.237 nan 8.210 nan 0.000 0.496 63 V N 6.061 125.992 119.914 0.029 0.000 2.483 63 V HA 0.431 4.535 4.120 -0.027 0.000 0.295 63 V C -0.035 176.170 176.094 0.186 0.000 1.035 63 V CA -0.702 61.682 62.300 0.140 0.000 0.896 63 V CB 1.765 33.684 31.823 0.160 0.000 0.986 63 V HN 0.698 nan 8.190 nan 0.000 0.447 64 E N 2.667 123.017 120.200 0.250 0.000 2.256 64 E HA 0.491 4.825 4.350 -0.027 0.000 0.268 64 E C -1.109 175.572 176.600 0.135 0.000 0.877 64 E CA -0.614 55.918 56.400 0.220 0.000 0.757 64 E CB 2.704 32.598 29.700 0.324 0.000 1.183 64 E HN 0.727 nan 8.360 nan 0.000 0.418 65 E N 2.323 122.541 120.200 0.030 0.000 2.222 65 E HA 0.381 4.715 4.350 -0.027 0.000 0.267 65 E C -2.371 174.190 176.600 -0.065 0.000 0.963 65 E CA -2.155 54.162 56.400 -0.138 0.000 0.837 65 E CB 1.251 30.818 29.700 -0.221 0.000 1.183 65 E HN 0.209 nan 8.360 nan 0.000 0.403 66 P HA 0.032 nan 4.420 nan 0.000 0.269 66 P C 0.054 177.325 177.300 -0.049 0.000 1.209 66 P CA 0.220 63.304 63.100 -0.028 0.000 0.776 66 P CB 0.592 32.291 31.700 -0.002 0.000 0.876 67 K N 0.120 120.492 120.400 -0.047 0.000 2.284 67 K HA 0.245 4.549 4.320 -0.027 0.000 0.198 67 K C 1.294 177.833 176.600 -0.101 0.000 1.048 67 K CA 1.506 57.757 56.287 -0.059 0.000 0.987 67 K CB -0.998 31.474 32.500 -0.046 0.000 0.800 67 K HN 0.697 nan 8.250 nan 0.000 0.486 68 Q N 0.198 119.893 119.800 -0.175 0.000 2.282 68 Q HA 0.628 4.952 4.340 -0.027 0.000 0.260 68 Q C 0.320 176.169 176.000 -0.252 0.000 0.964 68 Q CA -0.216 55.420 55.803 -0.277 0.000 0.880 68 Q CB 0.153 28.575 28.738 -0.525 0.000 1.286 68 Q HN 0.951 nan 8.270 nan 0.000 0.445 69 Q N 0.026 119.729 119.800 -0.162 0.000 2.417 69 Q HA 0.526 4.849 4.340 -0.027 0.000 0.241 69 Q C 1.097 177.053 176.000 -0.075 0.000 1.008 69 Q CA 0.919 56.670 55.803 -0.086 0.000 0.901 69 Q CB -0.459 28.246 28.738 -0.055 0.000 1.259 69 Q HN 2.688 nan 8.270 nan 0.000 0.489 70 N N -0.019 118.695 118.700 0.024 0.000 2.862 70 N HA -0.112 4.612 4.740 -0.027 0.000 0.248 70 N C -0.362 175.338 175.510 0.317 0.000 1.116 70 N CA 1.077 54.195 53.050 0.114 0.000 0.727 70 N CB -2.315 36.218 38.487 0.077 0.000 1.083 70 N HN 1.076 nan 8.380 nan 0.000 0.555 71 H N -1.615 117.491 119.070 0.060 0.000 2.717 71 H HA 0.714 5.254 4.556 -0.027 0.000 0.366 71 H C -0.782 174.601 175.328 0.091 0.000 1.132 71 H CA -0.992 55.103 56.048 0.079 0.000 1.180 71 H CB 1.030 30.809 29.762 0.029 0.000 1.678 71 H HN 0.524 nan 8.280 nan 0.000 0.537 72 Y N 4.797 125.088 120.300 -0.014 0.000 2.361 72 Y HA 0.528 5.059 4.550 -0.030 0.000 0.332 72 Y C -2.834 172.936 175.900 -0.216 0.000 1.101 72 Y CA -2.015 55.984 58.100 -0.168 0.000 1.137 72 Y CB 1.701 39.898 38.460 -0.439 0.000 1.207 72 Y HN 0.448 nan 8.280 nan 0.000 0.463 73 P HA 0.228 nan 4.420 nan 0.000 0.290 73 P C -0.582 176.491 177.300 -0.379 0.000 1.302 73 P CA -0.274 62.254 63.100 -0.954 0.000 0.893 73 P CB 1.960 32.787 31.700 -1.455 0.000 1.272 74 D N -0.508 119.726 120.400 -0.278 0.000 2.116 74 D HA -0.085 4.539 4.640 -0.027 0.000 0.193 74 D C 0.117 175.994 176.300 -0.705 0.000 0.998 74 D CA 1.980 55.756 54.000 -0.373 0.000 0.836 74 D CB -0.310 40.409 40.800 -0.135 0.000 0.951 74 D HN 0.355 nan 8.370 nan 0.000 0.449 75 F N -0.869 119.040 119.950 -0.068 0.000 2.561 75 F HA 0.326 4.837 4.527 -0.028 0.000 0.313 75 F C -0.006 175.774 175.800 -0.033 0.000 1.126 75 F CA -0.768 57.221 58.000 -0.019 0.000 0.918 75 F CB 2.272 41.273 39.000 0.002 0.000 1.199 75 F HN -0.506 nan 8.300 nan 0.000 0.444 76 T N 4.833 119.515 114.554 0.213 0.000 2.770 76 T HA 0.676 5.010 4.350 -0.027 0.000 0.283 76 T C -0.775 174.073 174.700 0.245 0.000 0.988 76 T CA -0.424 61.816 62.100 0.234 0.000 0.957 76 T CB 0.654 69.727 68.868 0.341 0.000 0.930 76 T HN 0.167 nan 8.240 nan 0.000 0.443 77 L N 4.715 126.024 121.223 0.144 0.000 2.334 77 L HA 0.762 5.085 4.340 -0.027 0.000 0.273 77 L C -0.821 176.248 176.870 0.331 0.000 1.013 77 L CA -0.878 54.054 54.840 0.152 0.000 0.816 77 L CB 1.111 43.113 42.059 -0.096 0.000 1.278 77 L HN 0.752 nan 8.230 nan 0.000 0.431 78 Y N 0.030 120.492 120.300 0.271 0.000 2.380 78 Y HA 0.426 4.959 4.550 -0.028 0.000 0.320 78 Y C -1.367 174.527 175.900 -0.009 0.000 1.272 78 Y CA -1.771 56.454 58.100 0.209 0.000 1.165 78 Y CB 0.743 39.141 38.460 -0.103 0.000 1.319 78 Y HN 0.578 nan 8.280 nan 0.000 0.443 79 K N 4.147 124.358 120.400 -0.315 0.000 2.205 79 K HA 0.365 4.669 4.320 -0.027 0.000 0.279 79 K C -2.318 174.188 176.600 -0.156 0.000 1.027 79 K CA -1.540 54.483 56.287 -0.439 0.000 0.932 79 K CB 1.960 34.087 32.500 -0.623 0.000 1.032 79 K HN 0.452 nan 8.250 nan 0.000 0.466 80 P HA -0.226 nan 4.420 nan 0.000 0.221 80 P C 0.756 178.056 177.300 -0.000 0.000 1.141 80 P CA 1.344 64.443 63.100 -0.001 0.000 0.794 80 P CB 0.089 31.764 31.700 -0.042 0.000 0.764 81 S N -1.164 114.506 115.700 -0.050 0.000 2.501 81 S HA 0.043 4.496 4.470 -0.027 0.000 0.220 81 S C 0.953 175.532 174.600 -0.036 0.000 0.997 81 S CA 0.093 58.267 58.200 -0.043 0.000 0.919 81 S CB -0.376 62.789 63.200 -0.059 0.000 0.778 81 S HN 0.256 nan 8.310 nan 0.000 0.523 82 E N 2.248 122.427 120.200 -0.034 0.000 3.312 82 E HA 0.187 4.521 4.350 -0.027 0.000 0.215 82 E C -1.955 174.621 176.600 -0.039 0.000 1.160 82 E CA -1.906 54.476 56.400 -0.030 0.000 1.267 82 E CB 0.937 30.625 29.700 -0.021 0.000 1.361 82 E HN 0.351 nan 8.360 nan 0.000 0.433 83 P HA -0.200 nan 4.420 nan 0.000 0.216 83 P C 0.321 177.451 177.300 -0.283 0.000 1.150 83 P CA 1.238 64.220 63.100 -0.197 0.000 0.837 83 P CB 0.192 31.804 31.700 -0.147 0.000 0.786 84 N N -0.435 118.156 118.700 -0.182 0.000 2.313 84 N HA 0.069 4.793 4.740 -0.027 0.000 0.207 84 N C 0.454 175.862 175.510 -0.170 0.000 1.141 84 N CA -0.024 52.915 53.050 -0.184 0.000 0.830 84 N CB 0.039 38.460 38.487 -0.109 0.000 1.008 84 N HN 0.207 nan 8.380 nan 0.000 0.481 85 K N 0.997 121.299 120.400 -0.163 0.000 3.045 85 K HA 0.192 4.496 4.320 -0.027 0.000 0.211 85 K C -0.507 176.012 176.600 -0.135 0.000 1.141 85 K CA -0.167 56.054 56.287 -0.111 0.000 1.036 85 K CB 0.698 33.181 32.500 -0.027 0.000 0.851 85 K HN 0.040 nan 8.250 nan 0.000 0.462 86 K N 1.180 121.392 120.400 -0.313 0.000 2.258 86 K HA 0.216 4.520 4.320 -0.027 0.000 0.264 86 K C -0.174 176.279 176.600 -0.245 0.000 1.007 86 K CA -0.085 55.980 56.287 -0.370 0.000 0.941 86 K CB 0.881 32.828 32.500 -0.921 0.000 0.966 86 K HN 0.092 nan 8.250 nan 0.000 0.480 87 I N 1.525 121.974 120.570 -0.202 0.000 2.436 87 I HA 0.297 4.451 4.170 -0.027 0.000 0.289 87 I C -1.163 174.806 176.117 -0.247 0.000 1.010 87 I CA -0.442 60.625 61.300 -0.389 0.000 1.098 87 I CB 1.328 38.866 38.000 -0.769 0.000 1.266 87 I HN 0.678 nan 8.210 nan 0.000 0.434 88 A N 8.557 131.194 122.820 -0.305 0.000 2.290 88 A HA 0.757 5.060 4.320 -0.027 0.000 0.310 88 A C -0.635 176.791 177.584 -0.263 0.000 1.202 88 A CA -0.526 51.321 52.037 -0.317 0.000 0.837 88 A CB 0.536 19.197 19.000 -0.565 0.000 1.139 88 A HN 0.654 nan 8.150 nan 0.000 0.509 89 I N 2.076 122.569 120.570 -0.129 0.000 2.466 89 I HA 0.338 4.492 4.170 -0.027 0.000 0.289 89 I C -1.215 174.966 176.117 0.108 0.000 1.026 89 I CA -0.634 60.705 61.300 0.065 0.000 1.078 89 I CB 2.187 40.278 38.000 0.151 0.000 1.249 89 I HN 0.503 nan 8.210 nan 0.000 0.429 90 D N 5.896 126.391 120.400 0.160 0.000 2.350 90 D HA 0.579 5.203 4.640 -0.027 0.000 0.245 90 D C -0.613 175.814 176.300 0.213 0.000 1.036 90 D CA -0.253 53.856 54.000 0.182 0.000 0.848 90 D CB 2.460 43.410 40.800 0.250 0.000 1.307 90 D HN 0.292 nan 8.370 nan 0.000 0.469 91 I N 3.051 123.763 120.570 0.237 0.000 2.321 91 I HA 0.281 4.435 4.170 -0.027 0.000 0.291 91 I C 0.074 176.331 176.117 0.233 0.000 0.998 91 I CA -0.693 60.759 61.300 0.254 0.000 1.227 91 I CB 0.746 38.938 38.000 0.320 0.000 1.368 91 I HN -0.099 nan 8.210 nan 0.000 0.466 92 K N 4.673 125.196 120.400 0.205 0.000 2.318 92 K HA 0.712 5.016 4.320 -0.027 0.000 0.249 92 K C -0.636 176.208 176.600 0.408 0.000 0.942 92 K CA -0.691 55.755 56.287 0.266 0.000 0.808 92 K CB 2.506 35.127 32.500 0.202 0.000 1.189 92 K HN 0.471 nan 8.250 nan 0.000 0.428 93 T N -0.171 114.664 114.554 0.469 0.000 2.903 93 T HA 0.603 4.936 4.350 -0.027 0.000 0.299 93 T C -0.621 174.273 174.700 0.323 0.000 1.093 93 T CA -0.600 61.797 62.100 0.496 0.000 1.002 93 T CB 2.300 71.450 68.868 0.470 0.000 1.127 93 T HN 0.572 nan 8.240 nan 0.000 0.488 94 T N 0.667 115.325 114.554 0.173 0.000 2.739 94 T HA 0.668 5.002 4.350 -0.027 0.000 0.303 94 T C -2.056 172.551 174.700 -0.154 0.000 1.389 94 T CA -0.676 61.367 62.100 -0.095 0.000 1.001 94 T CB 1.099 69.596 68.868 -0.619 0.000 1.436 94 T HN 0.670 nan 8.240 nan 0.000 0.500 95 Y N -0.760 119.274 120.300 -0.443 0.000 2.698 95 Y HA 0.888 5.425 4.550 -0.021 0.000 0.332 95 Y C -0.556 175.090 175.900 -0.425 0.000 1.119 95 Y CA -0.918 56.719 58.100 -0.772 0.000 1.109 95 Y CB 1.549 39.331 38.460 -1.130 0.000 1.308 95 Y HN 0.683 nan 8.280 nan 0.000 0.499 96 T N -0.019 114.266 114.554 -0.449 0.000 2.923 96 T HA 0.320 4.654 4.350 -0.027 0.000 0.311 96 T C -0.631 174.072 174.700 0.005 0.000 1.183 96 T CA -0.652 61.255 62.100 -0.322 0.000 1.020 96 T CB 1.338 70.090 68.868 -0.194 0.000 1.165 96 T HN 0.844 nan 8.240 nan 0.000 0.482 97 N N 1.136 119.852 118.700 0.027 0.000 2.392 97 N HA 0.315 5.038 4.740 -0.027 0.000 0.177 97 N C 0.422 175.972 175.510 0.066 0.000 1.066 97 N CA 0.369 53.488 53.050 0.115 0.000 0.895 97 N CB 0.285 38.845 38.487 0.122 0.000 0.988 97 N HN 0.752 nan 8.380 nan 0.000 0.457 102 K N 0.740 120.885 120.400 -0.426 0.000 2.168 102 K HA 0.796 5.100 4.320 -0.027 0.000 0.258 102 K C 0.674 177.165 176.600 -0.181 0.000 1.010 102 K CA -0.149 55.827 56.287 -0.518 0.000 0.929 102 K CB 0.954 32.962 32.500 -0.821 0.000 0.998 102 K HN 0.742 nan 8.250 nan 0.000 0.479 103 I N -3.592 116.946 120.570 -0.054 0.000 3.239 103 I HA 0.817 4.971 4.170 -0.027 0.000 0.314 103 I C -1.041 175.202 176.117 0.210 0.000 1.126 103 I CA -1.077 60.207 61.300 -0.027 0.000 0.973 103 I CB 2.139 40.014 38.000 -0.208 0.000 1.252 103 I HN 0.516 nan 8.210 nan 0.000 0.463 104 K N 1.956 122.333 120.400 -0.037 0.000 2.562 104 K HA 0.744 5.048 4.320 -0.027 0.000 0.267 104 K C -2.180 174.324 176.600 -0.160 0.000 0.938 104 K CA -0.489 55.890 56.287 0.153 0.000 0.840 104 K CB 1.436 34.036 32.500 0.167 0.000 1.390 104 K HN 0.584 nan 8.250 nan 0.000 0.428 105 F N 0.469 120.540 119.950 0.202 0.000 2.598 105 F HA 0.694 5.203 4.527 -0.030 0.000 0.327 105 F C 1.096 176.981 175.800 0.142 0.000 1.057 105 F CA -0.686 57.404 58.000 0.151 0.000 0.957 105 F CB 2.863 41.965 39.000 0.170 0.000 1.278 105 F HN 0.574 nan 8.300 nan 0.000 0.484 106 T N 0.022 114.764 114.554 0.313 0.000 2.799 106 T HA 0.578 4.912 4.350 -0.027 0.000 0.286 106 T C -0.256 174.566 174.700 0.204 0.000 0.973 106 T CA -0.651 61.567 62.100 0.196 0.000 1.035 106 T CB 0.769 69.721 68.868 0.140 0.000 0.932 106 T HN 0.546 nan 8.240 nan 0.000 0.469 107 L N 2.650 123.946 121.223 0.121 0.000 3.094 107 L HA 0.526 4.850 4.340 -0.027 0.000 0.254 107 L C 1.201 178.105 176.870 0.056 0.000 1.298 107 L CA -0.531 54.373 54.840 0.107 0.000 1.050 107 L CB -0.668 41.443 42.059 0.086 0.000 1.420 107 L HN 1.246 nan 8.230 nan 0.000 0.548 108 G N -0.265 108.570 108.800 0.058 0.000 2.746 108 G HA2 -0.083 3.861 3.960 -0.027 0.000 0.685 108 G HA3 -0.083 3.861 3.960 -0.027 0.000 0.685 108 G C 0.010 174.837 174.900 -0.122 0.000 1.350 108 G CA -0.617 44.500 45.100 0.028 0.000 0.837 108 G HN 0.440 nan 8.290 nan 0.000 0.564 109 G N -1.070 107.605 108.800 -0.208 0.000 2.467 109 G HA2 0.613 4.557 3.960 -0.027 0.000 0.257 109 G HA3 0.613 4.557 3.960 -0.027 0.000 0.257 109 G C 0.540 175.161 174.900 -0.465 0.000 1.227 109 G CA 0.488 45.375 45.100 -0.355 0.000 0.835 109 G HN 1.750 nan 8.290 nan 0.000 0.556 110 Y N -1.016 119.072 120.300 -0.354 0.000 2.485 110 Y HA 0.283 4.818 4.550 -0.026 0.000 0.260 110 Y C 1.676 177.422 175.900 -0.257 0.000 1.173 110 Y CA 0.190 58.094 58.100 -0.325 0.000 1.252 110 Y CB -0.041 38.339 38.460 -0.132 0.000 1.123 110 Y HN 0.435 nan 8.280 nan 0.000 0.524 111 T N -3.551 110.751 114.554 -0.420 0.000 3.040 111 T HA 0.254 4.588 4.350 -0.027 0.000 0.266 111 T C 1.014 175.534 174.700 -0.301 0.000 1.005 111 T CA 0.345 62.270 62.100 -0.292 0.000 0.906 111 T CB -0.339 68.352 68.868 -0.294 0.000 1.082 111 T HN 0.354 nan 8.240 nan 0.000 0.531 112 S N 2.043 117.472 115.700 -0.452 0.000 3.224 112 S HA 0.275 4.729 4.470 -0.027 0.000 0.171 112 S C 1.485 175.826 174.600 -0.432 0.000 0.846 112 S CA 0.157 58.124 58.200 -0.389 0.000 1.328 112 S CB -1.122 61.884 63.200 -0.324 0.000 0.614 112 S HN 0.350 nan 8.310 nan 0.000 0.578 113 F N 2.747 122.554 119.950 -0.240 0.000 2.202 113 F HA 0.069 4.577 4.527 -0.030 0.000 0.301 113 F C 2.306 177.725 175.800 -0.636 0.000 1.082 113 F CA 0.703 58.522 58.000 -0.301 0.000 1.313 113 F CB -1.187 37.706 39.000 -0.179 0.000 1.024 113 F HN 0.405 nan 8.300 nan 0.000 0.495 114 I N -0.172 119.789 120.570 -1.015 0.000 2.394 114 I HA -0.107 4.046 4.170 -0.027 0.000 0.251 114 I C 2.214 178.030 176.117 -0.502 0.000 1.136 114 I CA 1.381 62.143 61.300 -0.897 0.000 1.425 114 I CB -0.429 37.174 38.000 -0.661 0.000 1.079 114 I HN 0.072 nan 8.210 nan 0.000 0.425 115 R N 0.819 121.104 120.500 -0.359 0.000 2.254 115 R HA 0.217 4.540 4.340 -0.027 0.000 0.195 115 R C 0.252 176.478 176.300 -0.123 0.000 0.957 115 R CA 0.114 56.105 56.100 -0.182 0.000 1.024 115 R CB 0.008 30.233 30.300 -0.124 0.000 0.952 115 R HN 0.403 nan 8.270 nan 0.000 0.484 116 N N 0.507 119.124 118.700 -0.138 0.000 2.533 116 N HA 0.012 4.736 4.740 -0.027 0.000 0.289 116 N C -0.376 175.148 175.510 0.022 0.000 1.103 116 N CA -0.113 52.913 53.050 -0.041 0.000 0.877 116 N CB 1.377 39.848 38.487 -0.026 0.000 1.419 116 N HN -0.164 nan 8.380 nan 0.000 0.517 117 N N 1.858 120.612 118.700 0.090 0.000 2.089 117 N HA -0.222 4.502 4.740 -0.027 0.000 0.198 117 N C 1.150 176.794 175.510 0.223 0.000 1.017 117 N CA 2.939 56.114 53.050 0.208 0.000 0.880 117 N CB 0.107 38.707 38.487 0.189 0.000 1.042 117 N HN 0.695 nan 8.380 nan 0.000 0.446 118 T N -3.692 110.946 114.554 0.139 0.000 3.054 118 T HA 0.177 4.511 4.350 -0.027 0.000 0.255 118 T C 0.547 175.291 174.700 0.074 0.000 1.035 118 T CA -0.361 61.808 62.100 0.115 0.000 0.941 118 T CB 0.112 69.029 68.868 0.082 0.000 1.026 118 T HN 0.063 nan 8.240 nan 0.000 0.533 119 K N 3.256 123.699 120.400 0.073 0.000 2.245 119 K HA 0.104 4.408 4.320 -0.027 0.000 0.281 119 K C 0.245 176.879 176.600 0.057 0.000 1.079 119 K CA 0.152 56.464 56.287 0.042 0.000 1.000 119 K CB -0.990 31.511 32.500 0.001 0.000 1.038 119 K HN 0.162 nan 8.250 nan 0.000 0.430 120 N N 2.003 120.674 118.700 -0.048 0.000 2.776 120 N HA -0.254 4.470 4.740 -0.027 0.000 0.250 120 N C -0.647 174.649 175.510 -0.358 0.000 1.112 120 N CA 1.145 54.079 53.050 -0.193 0.000 0.733 120 N CB -1.207 37.342 38.487 0.103 0.000 1.097 120 N HN 0.628 nan 8.380 nan 0.000 0.558 121 I N -0.810 119.566 120.570 -0.324 0.000 2.646 121 I HA 0.252 4.406 4.170 -0.027 0.000 0.299 121 I C 1.602 177.615 176.117 -0.173 0.000 1.036 121 I CA -0.793 60.414 61.300 -0.155 0.000 1.074 121 I CB 1.851 39.894 38.000 0.072 0.000 1.258 121 I HN -0.227 nan 8.210 nan 0.000 0.430 122 V N 5.645 125.549 119.914 -0.018 0.000 2.295 122 V HA -0.173 3.931 4.120 -0.027 0.000 0.246 122 V C 0.054 176.053 176.094 -0.159 0.000 1.049 122 V CA 1.555 63.846 62.300 -0.015 0.000 1.024 122 V CB -0.784 31.078 31.823 0.064 0.000 0.648 122 V HN 0.600 nan 8.190 nan 0.000 0.447 123 Y N -1.718 118.700 120.300 0.196 0.000 2.524 123 Y HA 0.507 5.041 4.550 -0.027 0.000 0.344 123 Y C -2.388 173.653 175.900 0.235 0.000 1.012 123 Y CA -3.024 55.144 58.100 0.113 0.000 1.068 123 Y CB 1.152 39.541 38.460 -0.119 0.000 1.249 123 Y HN -0.054 nan 8.280 nan 0.000 0.468 124 P HA -0.082 nan 4.420 nan 0.000 0.265 124 P C 0.551 178.111 177.300 0.433 0.000 1.187 124 P CA 0.451 63.729 63.100 0.297 0.000 0.766 124 P CB 0.366 32.182 31.700 0.193 0.000 0.820 125 F N 3.973 124.112 119.950 0.316 0.000 2.147 125 F HA -0.268 4.242 4.527 -0.028 0.000 0.301 125 F C 1.597 177.625 175.800 0.380 0.000 1.084 125 F CA 2.315 60.546 58.000 0.385 0.000 1.268 125 F CB -0.442 38.735 39.000 0.295 0.000 1.009 125 F HN 0.345 nan 8.300 nan 0.000 0.486 126 D N -0.608 119.953 120.400 0.269 0.000 2.371 126 D HA -0.136 4.488 4.640 -0.027 0.000 0.234 126 D C 1.286 177.591 176.300 0.009 0.000 1.049 126 D CA 0.617 54.681 54.000 0.107 0.000 0.907 126 D CB -0.897 39.988 40.800 0.141 0.000 0.891 126 D HN 0.509 nan 8.370 nan 0.000 0.531 127 Q N -1.081 118.700 119.800 -0.032 0.000 2.282 127 Q HA 0.098 4.422 4.340 -0.027 0.000 0.206 127 Q C -0.434 175.330 176.000 -0.393 0.000 0.878 127 Q CA -0.042 55.622 55.803 -0.232 0.000 0.944 127 Q CB 0.428 28.958 28.738 -0.346 0.000 1.100 127 Q HN 0.374 nan 8.270 nan 0.000 0.509 128 Y N 0.354 120.511 120.300 -0.238 0.000 2.342 128 Y HA 0.138 4.673 4.550 -0.026 0.000 0.334 128 Y C 0.937 176.634 175.900 -0.338 0.000 1.067 128 Y CA -0.858 57.027 58.100 -0.357 0.000 1.128 128 Y CB 0.852 38.997 38.460 -0.525 0.000 1.200 128 Y HN 0.020 nan 8.280 nan 0.000 0.464 129 I N -0.501 119.971 120.570 -0.164 0.000 4.082 129 I HA 0.635 4.789 4.170 -0.027 0.000 0.337 129 I C 0.386 176.447 176.117 -0.093 0.000 1.352 129 I CA -0.426 60.813 61.300 -0.100 0.000 1.097 129 I CB 0.001 37.966 38.000 -0.057 0.000 1.048 129 I HN 0.360 nan 8.210 nan 0.000 0.393 130 A N 0.201 122.858 122.820 -0.272 0.000 2.566 130 A HA 0.740 5.044 4.320 -0.027 0.000 0.297 130 A C -1.440 175.809 177.584 -0.559 0.000 1.059 130 A CA -0.443 51.443 52.037 -0.252 0.000 0.691 130 A CB 0.886 19.729 19.000 -0.262 0.000 1.282 130 A HN 0.288 nan 8.150 nan 0.000 0.401 131 H N 1.514 120.567 119.070 -0.028 0.000 3.092 131 H HA 0.294 4.833 4.556 -0.028 0.000 0.308 131 H C -1.472 173.978 175.328 0.203 0.000 1.047 131 H CA -0.285 55.788 56.048 0.042 0.000 1.466 131 H CB 0.725 30.613 29.762 0.210 0.000 1.597 131 H HN 0.675 nan 8.280 nan 0.000 0.512 132 W N 2.910 124.290 121.300 0.134 0.000 2.516 132 W HA 0.404 5.047 4.660 -0.029 0.000 0.343 132 W C 0.021 176.594 176.519 0.091 0.000 1.094 132 W CA -0.890 56.502 57.345 0.079 0.000 1.250 132 W CB 1.008 30.482 29.460 0.022 0.000 1.308 132 W HN 0.320 nan 8.180 nan 0.000 0.588 133 I N 3.858 124.617 120.570 0.315 0.000 2.389 133 I HA 0.286 4.439 4.170 -0.027 0.000 0.288 133 I C -0.211 175.954 176.117 0.080 0.000 0.999 133 I CA -1.306 60.104 61.300 0.184 0.000 1.129 133 I CB 1.099 39.180 38.000 0.136 0.000 1.288 133 I HN 0.202 nan 8.210 nan 0.000 0.444 134 I N 5.775 126.350 120.570 0.009 0.000 2.281 134 I HA 0.301 4.455 4.170 -0.027 0.000 0.293 134 I C 0.832 176.717 176.117 -0.387 0.000 1.085 134 I CA -0.155 61.051 61.300 -0.156 0.000 1.257 134 I CB 1.100 39.102 38.000 0.002 0.000 1.430 134 I HN 0.614 nan 8.210 nan 0.000 0.489 135 G N 5.798 113.966 108.800 -1.053 0.000 2.343 135 G HA2 0.527 4.471 3.960 -0.027 0.000 0.319 135 G HA3 0.527 4.471 3.960 -0.027 0.000 0.319 135 G C -1.327 173.021 174.900 -0.919 0.000 1.126 135 G CA -0.231 44.107 45.100 -1.271 0.000 0.889 135 G HN 0.386 nan 8.290 nan 0.000 0.457 136 Y N 0.898 121.066 120.300 -0.220 0.000 2.393 136 Y HA 0.536 5.074 4.550 -0.020 0.000 0.341 136 Y C 0.069 176.008 175.900 0.065 0.000 0.988 136 Y CA -0.660 57.342 58.100 -0.163 0.000 1.078 136 Y CB 2.793 41.098 38.460 -0.259 0.000 1.203 136 Y HN 0.368 nan 8.280 nan 0.000 0.453 137 V N 3.972 123.950 119.914 0.108 0.000 2.638 137 V HA 0.447 4.551 4.120 -0.027 0.000 0.306 137 V C -1.228 174.924 176.094 0.097 0.000 1.052 137 V CA -1.194 61.154 62.300 0.080 0.000 0.885 137 V CB 1.356 33.177 31.823 -0.003 0.000 0.999 137 V HN 0.650 nan 8.190 nan 0.000 0.424 138 Y N 0.638 121.003 120.300 0.109 0.000 2.512 138 Y HA 0.828 5.361 4.550 -0.029 0.000 0.348 138 Y C -0.152 175.848 175.900 0.166 0.000 0.990 138 Y CA -1.030 57.151 58.100 0.136 0.000 1.033 138 Y CB 1.604 40.224 38.460 0.267 0.000 1.259 138 Y HN 0.468 nan 8.280 nan 0.000 0.461 139 T N 2.919 117.613 114.554 0.233 0.000 2.743 139 T HA 0.601 4.935 4.350 -0.027 0.000 0.293 139 T C 0.453 175.359 174.700 0.343 0.000 0.945 139 T CA -0.426 61.772 62.100 0.164 0.000 1.030 139 T CB 0.402 69.347 68.868 0.129 0.000 0.912 139 T HN 1.002 nan 8.240 nan 0.000 0.483 140 R N 2.206 122.886 120.500 0.299 0.000 2.489 140 R HA 0.590 4.914 4.340 -0.027 0.000 0.287 140 R C -0.136 176.282 176.300 0.198 0.000 1.053 140 R CA -0.337 55.967 56.100 0.340 0.000 1.036 140 R CB -0.024 30.394 30.300 0.197 0.000 0.966 140 R HN 0.602 nan 8.270 nan 0.000 0.432 149 K N 1.221 121.611 120.400 -0.017 0.000 2.240 149 K HA 0.816 5.120 4.320 -0.027 0.000 0.237 149 K C 0.241 176.743 176.600 -0.163 0.000 1.027 149 K CA 0.341 56.545 56.287 -0.139 0.000 0.937 149 K CB 0.411 32.738 32.500 -0.288 0.000 1.171 149 K HN 0.146 nan 8.250 nan 0.000 0.479 150 T N -1.810 112.568 114.554 -0.294 0.000 2.918 150 T HA 0.740 5.074 4.350 -0.027 0.000 0.286 150 T C -0.617 173.823 174.700 -0.433 0.000 1.026 150 T CA -0.518 61.407 62.100 -0.291 0.000 1.031 150 T CB 0.550 69.187 68.868 -0.384 0.000 1.046 150 T HN 0.442 nan 8.240 nan 0.000 0.479 151 Y N -0.105 120.087 120.300 -0.180 0.000 2.686 151 Y HA 0.605 5.138 4.550 -0.030 0.000 0.330 151 Y C 0.640 176.469 175.900 -0.118 0.000 1.082 151 Y CA -1.371 56.659 58.100 -0.117 0.000 1.158 151 Y CB 1.592 40.005 38.460 -0.078 0.000 1.333 151 Y HN 0.611 nan 8.280 nan 0.000 0.519 152 N N -0.248 118.521 118.700 0.116 0.000 2.453 152 N HA 0.379 5.103 4.740 -0.027 0.000 0.290 152 N C 0.761 176.304 175.510 0.055 0.000 1.250 152 N CA -0.472 52.603 53.050 0.041 0.000 0.815 152 N CB 1.855 40.351 38.487 0.015 0.000 1.381 152 N HN 0.610 nan 8.380 nan 0.000 0.510 153 I N 1.456 122.044 120.570 0.029 0.000 2.208 153 I HA -0.299 3.855 4.170 -0.027 0.000 0.245 153 I C 2.158 178.291 176.117 0.027 0.000 1.097 153 I CA 1.603 62.918 61.300 0.025 0.000 1.363 153 I CB -0.606 37.406 38.000 0.019 0.000 1.051 153 I HN 0.669 nan 8.210 nan 0.000 0.413 154 N N 0.779 119.496 118.700 0.028 0.000 2.627 154 N HA -0.100 4.624 4.740 -0.027 0.000 0.196 154 N C 1.284 176.817 175.510 0.038 0.000 1.268 154 N CA 0.997 54.063 53.050 0.027 0.000 0.904 154 N CB -0.675 37.825 38.487 0.021 0.000 1.016 154 N HN 0.582 nan 8.380 nan 0.000 0.448 155 E N -1.068 119.163 120.200 0.052 0.000 2.676 155 E HA 0.269 4.603 4.350 -0.027 0.000 0.222 155 E C 1.156 177.753 176.600 -0.005 0.000 0.968 155 E CA -0.322 56.121 56.400 0.072 0.000 1.090 155 E CB 0.335 30.161 29.700 0.211 0.000 1.066 155 E HN 0.418 nan 8.360 nan 0.000 0.496 156 L N 1.051 122.263 121.223 -0.019 0.000 2.085 156 L HA -0.310 4.014 4.340 -0.027 0.000 0.218 156 L C 1.197 178.014 176.870 -0.087 0.000 1.080 156 L CA 1.915 56.721 54.840 -0.056 0.000 0.776 156 L CB -0.550 41.502 42.059 -0.013 0.000 0.891 156 L HN 0.266 nan 8.230 nan 0.000 0.437 157 N N -1.029 117.638 118.700 -0.055 0.000 2.398 157 N HA -0.018 4.706 4.740 -0.027 0.000 0.188 157 N C 1.617 177.078 175.510 -0.082 0.000 1.122 157 N CA 0.743 53.758 53.050 -0.058 0.000 0.866 157 N CB -0.006 38.466 38.487 -0.025 0.000 0.970 157 N HN 0.406 nan 8.380 nan 0.000 0.462 158 E N 0.847 120.987 120.200 -0.101 0.000 2.478 158 E HA 0.135 4.469 4.350 -0.027 0.000 0.194 158 E C 0.485 176.929 176.600 -0.260 0.000 1.045 158 E CA 0.130 56.475 56.400 -0.091 0.000 0.868 158 E CB -0.383 29.344 29.700 0.045 0.000 0.885 158 E HN 0.366 nan 8.360 nan 0.000 0.505 159 I N 2.722 123.026 120.570 -0.444 0.000 2.416 159 I HA 0.201 4.355 4.170 -0.027 0.000 0.288 159 I C -2.049 173.871 176.117 -0.327 0.000 1.051 159 I CA -2.078 58.816 61.300 -0.677 0.000 1.375 159 I CB 1.491 39.049 38.000 -0.736 0.000 1.407 159 I HN 0.109 nan 8.210 nan 0.000 0.516 160 P HA 0.129 nan 4.420 nan 0.000 0.267 160 P C 0.080 177.261 177.300 -0.199 0.000 1.205 160 P CA -0.002 63.005 63.100 -0.155 0.000 0.765 160 P CB 1.042 32.694 31.700 -0.081 0.000 0.828 161 K N 5.061 125.303 120.400 -0.264 0.000 2.103 161 K HA 0.197 4.501 4.320 -0.027 0.000 0.215 161 K C -0.979 175.368 176.600 -0.423 0.000 1.027 161 K CA 2.015 58.047 56.287 -0.425 0.000 0.953 161 K CB -1.880 30.234 32.500 -0.643 0.000 0.904 161 K HN 0.651 nan 8.250 nan 0.000 0.454 162 P HA -0.100 nan 4.420 nan 0.000 0.535 162 P C -0.808 176.439 177.300 -0.088 0.000 0.606 162 P CA 1.388 64.368 63.100 -0.200 0.000 2.509 162 P CB -1.585 30.001 31.700 -0.190 0.000 1.141 163 Y N -2.040 118.264 120.300 0.007 0.000 2.544 163 Y HA 0.762 5.293 4.550 -0.032 0.000 0.342 163 Y C 1.111 177.063 175.900 0.085 0.000 1.062 163 Y CA -1.242 56.919 58.100 0.102 0.000 1.023 163 Y CB 0.820 39.346 38.460 0.111 0.000 1.308 163 Y HN -0.350 nan 8.280 nan 0.000 0.457 164 K N 1.252 121.822 120.400 0.282 0.000 2.242 164 K HA 0.468 4.772 4.320 -0.027 0.000 0.200 164 K C 0.300 177.019 176.600 0.198 0.000 1.050 164 K CA 0.726 57.111 56.287 0.163 0.000 0.981 164 K CB 0.298 32.869 32.500 0.119 0.000 0.795 164 K HN 1.059 nan 8.250 nan 0.000 0.477 165 G N -0.430 108.518 108.800 0.248 0.000 2.660 165 G HA2 0.508 4.452 3.960 -0.027 0.000 0.290 165 G HA3 0.508 4.452 3.960 -0.027 0.000 0.290 165 G C -1.832 173.129 174.900 0.101 0.000 1.432 165 G CA -0.525 44.656 45.100 0.137 0.000 0.807 165 G HN -0.080 nan 8.290 nan 0.000 0.485 166 V N 0.383 120.259 119.914 -0.063 0.000 2.777 166 V HA 0.543 4.647 4.120 -0.027 0.000 0.306 166 V C -0.620 175.319 176.094 -0.257 0.000 1.112 166 V CA -0.942 61.248 62.300 -0.185 0.000 0.917 166 V CB 1.987 33.558 31.823 -0.420 0.000 1.018 166 V HN 0.771 nan 8.190 nan 0.000 0.426 167 K N 2.473 122.697 120.400 -0.293 0.000 2.318 167 K HA 0.862 5.166 4.320 -0.027 0.000 0.249 167 K C -1.503 174.879 176.600 -0.363 0.000 0.942 167 K CA -0.837 55.198 56.287 -0.419 0.000 0.808 167 K CB 2.986 35.006 32.500 -0.800 0.000 1.189 167 K HN 0.412 nan 8.250 nan 0.000 0.428 168 V N 4.195 123.930 119.914 -0.299 0.000 2.789 168 V HA 0.736 4.840 4.120 -0.027 0.000 0.311 168 V C -1.804 174.301 176.094 0.018 0.000 1.073 168 V CA -0.591 61.445 62.300 -0.441 0.000 0.921 168 V CB 1.300 32.704 31.823 -0.699 0.000 1.009 168 V HN 0.706 nan 8.190 nan 0.000 0.426 169 F N 4.972 124.865 119.950 -0.095 0.000 2.643 169 F HA 0.881 5.394 4.527 -0.023 0.000 0.314 169 F C -1.703 174.004 175.800 -0.155 0.000 1.096 169 F CA -1.703 56.262 58.000 -0.059 0.000 0.953 169 F CB 1.764 40.726 39.000 -0.063 0.000 1.345 169 F HN 0.487 nan 8.300 nan 0.000 0.468 170 L N 2.837 124.191 121.223 0.218 0.000 2.372 170 L HA 0.735 5.059 4.340 -0.027 0.000 0.274 170 L C -1.217 175.659 176.870 0.010 0.000 0.988 170 L CA -0.133 54.735 54.840 0.046 0.000 0.833 170 L CB 1.545 43.513 42.059 -0.152 0.000 1.236 170 L HN 0.913 nan 8.230 nan 0.000 0.410 171 Q N 2.452 122.296 119.800 0.073 0.000 2.418 171 Q HA 0.413 4.737 4.340 -0.027 0.000 0.282 171 Q C -1.666 174.316 176.000 -0.029 0.000 1.044 171 Q CA -0.528 55.222 55.803 -0.089 0.000 0.813 171 Q CB 2.130 30.750 28.738 -0.197 0.000 1.428 171 Q HN 0.664 nan 8.270 nan 0.000 0.402 172 D N 1.960 122.292 120.400 -0.115 0.000 2.414 172 D HA 0.008 4.631 4.640 -0.027 0.000 0.242 172 D C 0.397 176.623 176.300 -0.124 0.000 1.129 172 D CA 0.125 54.119 54.000 -0.010 0.000 0.885 172 D CB 1.194 41.908 40.800 -0.143 0.000 1.198 172 D HN 0.558 nan 8.370 nan 0.000 0.437 173 K N 3.141 123.551 120.400 0.017 0.000 2.002 173 K HA -0.133 4.171 4.320 -0.027 0.000 0.209 173 K C 2.240 178.610 176.600 -0.382 0.000 1.048 173 K CA 1.104 57.343 56.287 -0.081 0.000 0.930 173 K CB -0.131 32.398 32.500 0.049 0.000 0.714 173 K HN 0.698 nan 8.250 nan 0.000 0.438 174 W N 0.631 121.572 121.300 -0.598 0.000 2.350 174 W HA -0.143 4.500 4.660 -0.027 0.000 0.289 174 W C 1.247 177.576 176.519 -0.317 0.000 1.215 174 W CA 0.550 57.316 57.345 -0.966 0.000 1.236 174 W CB -0.841 28.279 29.460 -0.567 0.000 1.130 174 W HN -0.112 nan 8.180 nan 0.000 0.541 175 V N 3.223 122.508 119.914 -1.048 0.000 2.427 175 V HA -0.293 3.811 4.120 -0.027 0.000 0.248 175 V C 2.460 178.282 176.094 -0.454 0.000 1.051 175 V CA 2.433 64.114 62.300 -1.031 0.000 1.048 175 V CB -0.677 30.484 31.823 -1.105 0.000 0.666 175 V HN 0.372 nan 8.190 nan 0.000 0.456 176 I N -1.500 118.881 120.570 -0.314 0.000 3.860 176 I HA 0.463 4.616 4.170 -0.027 0.000 0.319 176 I C 1.121 177.225 176.117 -0.021 0.000 1.279 176 I CA -0.109 61.068 61.300 -0.205 0.000 1.220 176 I CB -0.285 37.673 38.000 -0.070 0.000 1.027 176 I HN 0.066 nan 8.210 nan 0.000 0.428 177 A N 1.874 124.719 122.820 0.042 0.000 2.498 177 A HA 0.560 4.864 4.320 -0.027 0.000 0.239 177 A C 0.645 178.493 177.584 0.440 0.000 1.068 177 A CA 0.516 52.716 52.037 0.272 0.000 0.766 177 A CB -0.235 18.921 19.000 0.260 0.000 1.003 177 A HN 0.530 nan 8.150 nan 0.000 0.497 178 G N -0.167 108.910 108.800 0.461 0.000 2.887 178 G HA2 0.489 4.433 3.960 -0.027 0.000 0.277 178 G HA3 0.489 4.433 3.960 -0.027 0.000 0.277 178 G C 0.035 175.197 174.900 0.437 0.000 1.346 178 G CA 0.268 45.556 45.100 0.314 0.000 1.058 178 G HN 0.697 nan 8.290 nan 0.000 0.535 179 D N -1.552 118.910 120.400 0.102 0.000 2.379 179 D HA 0.069 4.693 4.640 -0.027 0.000 0.208 179 D C 0.659 177.077 176.300 0.196 0.000 1.065 179 D CA 0.053 53.991 54.000 -0.102 0.000 0.848 179 D CB 0.137 40.652 40.800 -0.474 0.000 0.949 179 D HN 0.181 nan 8.370 nan 0.000 0.509 180 L N 0.918 122.345 121.223 0.340 0.000 2.317 180 L HA 0.631 4.955 4.340 -0.027 0.000 0.281 180 L C 0.453 177.615 176.870 0.487 0.000 1.024 180 L CA -1.530 53.534 54.840 0.373 0.000 0.810 180 L CB 1.775 43.985 42.059 0.252 0.000 1.240 180 L HN -0.114 nan 8.230 nan 0.000 0.427 181 A N 1.771 124.899 122.820 0.513 0.000 2.587 181 A HA 0.232 4.536 4.320 -0.027 0.000 0.233 181 A C 1.281 179.015 177.584 0.250 0.000 1.049 181 A CA 0.595 52.881 52.037 0.415 0.000 0.754 181 A CB 0.154 19.454 19.000 0.499 0.000 0.977 181 A HN 1.008 nan 8.150 nan 0.000 0.509 182 G N 0.547 109.438 108.800 0.152 0.000 2.464 182 G HA2 0.310 4.254 3.960 -0.027 0.000 0.217 182 G HA3 0.310 4.254 3.960 -0.027 0.000 0.217 182 G C 0.613 175.583 174.900 0.117 0.000 1.138 182 G CA 1.182 46.355 45.100 0.121 0.000 0.793 182 G HN 1.767 nan 8.290 nan 0.000 0.539 183 S N -2.542 113.238 115.700 0.134 0.000 2.565 183 S HA 0.630 5.084 4.470 -0.027 0.000 0.269 183 S C 0.623 175.310 174.600 0.145 0.000 1.153 183 S CA 0.141 58.409 58.200 0.113 0.000 0.835 183 S CB 1.358 64.602 63.200 0.075 0.000 1.122 183 S HN 0.347 nan 8.310 nan 0.000 0.462 184 G N 2.012 110.882 108.800 0.117 0.000 2.658 184 G HA2 0.010 3.954 3.960 -0.027 0.000 0.217 184 G HA3 0.010 3.954 3.960 -0.027 0.000 0.217 184 G C 1.150 176.099 174.900 0.082 0.000 1.319 184 G CA 0.656 45.830 45.100 0.123 0.000 0.885 184 G HN 0.870 nan 8.290 nan 0.000 0.553 185 N N 1.269 119.998 118.700 0.048 0.000 2.258 185 N HA -0.132 4.592 4.740 -0.027 0.000 0.187 185 N C 1.652 177.158 175.510 -0.007 0.000 1.012 185 N CA 2.203 55.266 53.050 0.020 0.000 0.870 185 N CB -1.178 37.319 38.487 0.016 0.000 0.977 185 N HN 0.416 nan 8.380 nan 0.000 0.434 186 T N -4.037 110.513 114.554 -0.008 0.000 3.145 186 T HA 0.107 4.441 4.350 -0.027 0.000 0.255 186 T C 0.291 174.925 174.700 -0.109 0.000 1.039 186 T CA 0.122 62.196 62.100 -0.044 0.000 0.928 186 T CB -1.246 67.611 68.868 -0.017 0.000 1.029 186 T HN 0.415 nan 8.240 nan 0.000 0.554 187 T N 0.594 115.078 114.554 -0.117 0.000 3.361 187 T HA -0.241 4.093 4.350 -0.027 0.000 0.417 187 T C -0.259 174.220 174.700 -0.368 0.000 0.769 187 T CA 0.361 62.268 62.100 -0.321 0.000 2.085 187 T CB -2.565 65.866 68.868 -0.729 0.000 1.689 187 T HN 0.701 nan 8.240 nan 0.000 0.639 188 N N 0.524 119.203 118.700 -0.036 0.000 2.456 188 N HA 0.521 5.245 4.740 -0.027 0.000 0.296 188 N C 0.439 175.930 175.510 -0.031 0.000 1.102 188 N CA -0.915 52.112 53.050 -0.038 0.000 0.924 188 N CB 1.093 39.578 38.487 -0.004 0.000 1.186 188 N HN 0.456 nan 8.380 nan 0.000 0.492 189 I N 0.888 121.287 120.570 -0.285 0.000 2.575 189 I HA 0.134 4.288 4.170 -0.027 0.000 0.285 189 I C 1.179 177.125 176.117 -0.285 0.000 1.085 189 I CA -0.178 60.636 61.300 -0.810 0.000 1.403 189 I CB 0.869 38.314 38.000 -0.925 0.000 1.409 189 I HN 0.444 nan 8.210 nan 0.000 0.557 190 G N 3.688 112.414 108.800 -0.123 0.000 2.389 190 G HA2 0.462 4.406 3.960 -0.027 0.000 0.328 190 G HA3 0.462 4.406 3.960 -0.027 0.000 0.328 190 G C -0.135 174.899 174.900 0.224 0.000 1.133 190 G CA -0.424 44.756 45.100 0.134 0.000 0.891 190 G HN 0.680 nan 8.290 nan 0.000 0.485 191 S N 0.842 116.717 115.700 0.292 0.000 2.632 191 S HA 0.542 4.995 4.470 -0.027 0.000 0.267 191 S C 0.818 175.597 174.600 0.299 0.000 1.193 191 S CA -0.621 57.795 58.200 0.360 0.000 1.003 191 S CB 0.330 63.905 63.200 0.625 0.000 1.073 191 S HN 0.915 nan 8.310 nan 0.000 0.553 192 I N -1.020 119.667 120.570 0.195 0.000 2.823 192 I HA 0.430 4.584 4.170 -0.027 0.000 0.290 192 I C -0.112 176.126 176.117 0.202 0.000 1.091 192 I CA -0.632 60.703 61.300 0.058 0.000 1.365 192 I CB 0.262 38.127 38.000 -0.225 0.000 1.427 192 I HN 0.760 nan 8.210 nan 0.000 0.583 193 H N 3.910 123.010 119.070 0.050 0.000 2.690 193 H HA 0.806 5.346 4.556 -0.027 0.000 0.280 193 H C -0.891 174.453 175.328 0.027 0.000 1.138 193 H CA -0.173 55.926 56.048 0.086 0.000 1.241 193 H CB 0.422 30.213 29.762 0.049 0.000 1.394 193 H HN 0.935 nan 8.280 nan 0.000 0.489 194 A N 4.090 126.858 122.820 -0.086 0.000 2.557 194 A HA 0.353 4.657 4.320 -0.027 0.000 0.292 194 A C -1.121 176.492 177.584 0.048 0.000 1.139 194 A CA -0.878 51.064 52.037 -0.158 0.000 0.665 194 A CB 0.906 19.800 19.000 -0.177 0.000 1.285 194 A HN 0.726 nan 8.150 nan 0.000 0.433 195 H N -0.123 118.997 119.070 0.083 0.000 2.771 195 H HA 0.109 4.649 4.556 -0.026 0.000 0.364 195 H C 0.943 176.477 175.328 0.343 0.000 1.133 195 H CA 1.161 57.311 56.048 0.170 0.000 1.423 195 H CB 0.531 30.343 29.762 0.083 0.000 1.425 195 H HN 0.781 nan 8.280 nan 0.000 0.606 196 Y N 3.065 123.580 120.300 0.358 0.000 2.062 196 Y HA -0.401 4.132 4.550 -0.027 0.000 0.276 196 Y C 2.555 178.619 175.900 0.273 0.000 1.189 196 Y CA 2.583 60.877 58.100 0.324 0.000 1.130 196 Y CB -0.119 38.464 38.460 0.205 0.000 0.959 196 Y HN 0.678 nan 8.280 nan 0.000 0.499 197 K N 0.060 120.504 120.400 0.073 0.000 2.077 197 K HA -0.277 4.026 4.320 -0.027 0.000 0.213 197 K C 1.650 178.150 176.600 -0.166 0.000 1.051 197 K CA 2.334 58.562 56.287 -0.098 0.000 0.929 197 K CB -0.557 31.943 32.500 0.001 0.000 0.715 197 K HN 0.467 nan 8.250 nan 0.000 0.451 198 D N -0.411 119.932 120.400 -0.095 0.000 2.218 198 D HA -0.137 4.487 4.640 -0.027 0.000 0.204 198 D C 1.815 177.868 176.300 -0.412 0.000 0.976 198 D CA 1.067 54.927 54.000 -0.233 0.000 0.853 198 D CB -0.188 40.468 40.800 -0.241 0.000 0.939 198 D HN 0.294 nan 8.370 nan 0.000 0.481 199 F N 0.749 120.437 119.950 -0.435 0.000 2.187 199 F HA -0.112 4.401 4.527 -0.024 0.000 0.295 199 F C 2.576 177.872 175.800 -0.839 0.000 1.091 199 F CA 0.378 57.933 58.000 -0.742 0.000 1.308 199 F CB -0.563 37.752 39.000 -1.143 0.000 1.030 199 F HN -0.206 nan 8.300 nan 0.000 0.487 200 V N 0.088 119.648 119.914 -0.591 0.000 2.343 200 V HA -0.269 3.835 4.120 -0.027 0.000 0.247 200 V C 1.843 177.738 176.094 -0.332 0.000 1.051 200 V CA 1.996 64.013 62.300 -0.472 0.000 1.036 200 V CB -0.592 30.963 31.823 -0.447 0.000 0.654 200 V HN 0.345 nan 8.190 nan 0.000 0.451 201 E N -0.139 119.882 120.200 -0.298 0.000 2.435 201 E HA 0.154 4.488 4.350 -0.027 0.000 0.195 201 E C 1.560 178.011 176.600 -0.249 0.000 1.029 201 E CA 0.534 56.794 56.400 -0.233 0.000 0.865 201 E CB 0.005 29.593 29.700 -0.186 0.000 0.833 201 E HN 0.656 nan 8.360 nan 0.000 0.510 202 G N 1.230 109.837 108.800 -0.322 0.000 2.198 202 G HA2 -0.361 3.583 3.960 -0.027 0.000 0.257 202 G HA3 -0.361 3.583 3.960 -0.027 0.000 0.257 202 G C 0.443 175.162 174.900 -0.303 0.000 1.042 202 G CA 0.520 45.413 45.100 -0.345 0.000 0.791 202 G HN 0.374 nan 8.290 nan 0.000 0.502 203 K N 0.138 120.362 120.400 -0.294 0.000 2.480 203 K HA 0.688 4.992 4.320 -0.027 0.000 0.241 203 K C 1.302 177.751 176.600 -0.252 0.000 1.261 203 K CA 0.972 57.119 56.287 -0.233 0.000 1.193 203 K CB -0.026 32.352 32.500 -0.203 0.000 1.598 203 K HN 1.480 nan 8.250 nan 0.000 0.278 204 G N -0.035 108.627 108.800 -0.231 0.000 2.543 204 G HA2 0.478 4.422 3.960 -0.027 0.000 0.267 204 G HA3 0.478 4.422 3.960 -0.027 0.000 0.267 204 G C 0.946 175.769 174.900 -0.128 0.000 1.406 204 G CA 0.102 45.090 45.100 -0.187 0.000 1.048 204 G HN 0.853 nan 8.290 nan 0.000 0.548 205 I N -3.796 116.695 120.570 -0.132 0.000 4.187 205 I HA 0.472 4.626 4.170 -0.027 0.000 0.326 205 I C -0.206 175.744 176.117 -0.277 0.000 1.302 205 I CA -0.376 60.773 61.300 -0.252 0.000 1.196 205 I CB 0.254 38.000 38.000 -0.423 0.000 1.095 205 I HN 0.026 nan 8.210 nan 0.000 0.411 206 F N 2.613 122.641 119.950 0.130 0.000 2.384 206 F HA 0.300 4.811 4.527 -0.028 0.000 0.338 206 F C 1.199 177.200 175.800 0.335 0.000 1.103 206 F CA -0.265 57.878 58.000 0.238 0.000 1.157 206 F CB 0.543 39.786 39.000 0.405 0.000 1.167 206 F HN -0.103 nan 8.300 nan 0.000 0.529 207 D N -0.055 120.594 120.400 0.415 0.000 2.213 207 D HA -0.005 4.619 4.640 -0.027 0.000 0.205 207 D C 0.537 177.003 176.300 0.277 0.000 0.961 207 D CA 0.945 55.131 54.000 0.310 0.000 0.853 207 D CB 0.198 41.112 40.800 0.190 0.000 0.967 207 D HN 0.428 nan 8.370 nan 0.000 0.496 208 S N -1.490 114.270 115.700 0.100 0.000 2.638 208 S HA 0.290 4.744 4.470 -0.027 0.000 0.274 208 S C 0.577 174.676 174.600 -0.836 0.000 1.157 208 S CA -0.839 57.081 58.200 -0.466 0.000 0.826 208 S CB 2.450 65.527 63.200 -0.206 0.000 1.139 208 S HN -0.088 nan 8.310 nan 0.000 0.474 209 E N 0.176 119.544 120.200 -1.387 0.000 2.204 209 E HA -0.144 4.190 4.350 -0.027 0.000 0.194 209 E C 0.484 176.946 176.600 -0.230 0.000 0.989 209 E CA 1.471 57.264 56.400 -1.012 0.000 0.824 209 E CB -0.174 28.913 29.700 -1.022 0.000 0.756 209 E HN 0.666 nan 8.360 nan 0.000 0.477 210 D N 0.293 120.580 120.400 -0.187 0.000 2.183 210 D HA -0.129 4.495 4.640 -0.027 0.000 0.203 210 D C 1.589 177.908 176.300 0.032 0.000 0.969 210 D CA 0.714 54.698 54.000 -0.027 0.000 0.842 210 D CB -0.047 40.748 40.800 -0.008 0.000 0.957 210 D HN 0.280 nan 8.370 nan 0.000 0.484 211 E N -0.692 119.544 120.200 0.060 0.000 2.107 211 E HA -0.148 4.186 4.350 -0.027 0.000 0.191 211 E C 1.814 178.413 176.600 -0.001 0.000 0.982 211 E CA 0.337 56.851 56.400 0.191 0.000 0.809 211 E CB -0.059 29.856 29.700 0.360 0.000 0.756 211 E HN 0.252 nan 8.360 nan 0.000 0.459 212 F N 1.417 121.117 119.950 -0.416 0.000 2.075 212 F HA -0.194 4.316 4.527 -0.029 0.000 0.297 212 F C 1.871 177.475 175.800 -0.326 0.000 1.113 212 F CA 1.405 58.765 58.000 -1.066 0.000 1.218 212 F CB -0.464 38.146 39.000 -0.651 0.000 0.984 212 F HN -0.032 nan 8.300 nan 0.000 0.472 213 L N 0.187 121.172 121.223 -0.396 0.000 2.012 213 L HA -0.242 4.082 4.340 -0.027 0.000 0.210 213 L C 2.283 179.040 176.870 -0.189 0.000 1.073 213 L CA 2.003 56.645 54.840 -0.330 0.000 0.748 213 L CB -0.861 41.197 42.059 -0.001 0.000 0.891 213 L HN 0.222 nan 8.230 nan 0.000 0.431 214 D N -1.031 119.334 120.400 -0.057 0.000 2.097 214 D HA -0.273 4.351 4.640 -0.027 0.000 0.195 214 D C 2.051 178.358 176.300 0.010 0.000 0.989 214 D CA 1.205 55.247 54.000 0.070 0.000 0.827 214 D CB -0.107 40.837 40.800 0.240 0.000 0.966 214 D HN 0.276 nan 8.370 nan 0.000 0.456 215 Y N -0.658 119.410 120.300 -0.386 0.000 2.128 215 Y HA -0.195 4.338 4.550 -0.028 0.000 0.284 215 Y C 1.695 177.335 175.900 -0.432 0.000 1.154 215 Y CA 1.862 59.565 58.100 -0.662 0.000 1.149 215 Y CB -0.488 37.492 38.460 -0.800 0.000 0.976 215 Y HN 0.104 nan 8.280 nan 0.000 0.505 216 W N -0.043 121.127 121.300 -0.216 0.000 2.678 216 W HA 0.072 4.718 4.660 -0.023 0.000 0.256 216 W C 2.243 178.616 176.519 -0.242 0.000 1.280 216 W CA 0.452 57.604 57.345 -0.321 0.000 1.345 216 W CB -0.019 29.147 29.460 -0.491 0.000 1.118 216 W HN -0.144 nan 8.180 nan 0.000 0.629 217 R N 0.082 120.575 120.500 -0.012 0.000 2.275 217 R HA 0.026 4.350 4.340 -0.027 0.000 0.199 217 R C 0.914 177.229 176.300 0.025 0.000 0.989 217 R CA 0.738 56.841 56.100 0.005 0.000 1.016 217 R CB -0.121 30.175 30.300 -0.007 0.000 0.918 217 R HN 0.172 nan 8.270 nan 0.000 0.473 218 N N -0.777 117.920 118.700 -0.004 0.000 2.197 218 N HA -0.035 4.689 4.740 -0.027 0.000 0.228 218 N C -0.956 174.392 175.510 -0.269 0.000 1.212 218 N CA -0.118 52.904 53.050 -0.047 0.000 0.883 218 N CB 0.747 39.282 38.487 0.079 0.000 1.107 218 N HN 0.084 nan 8.380 nan 0.000 0.519 219 Y N 2.710 122.719 120.300 -0.485 0.000 2.442 219 Y HA 0.040 4.574 4.550 -0.027 0.000 0.330 219 Y C 0.441 176.029 175.900 -0.520 0.000 1.129 219 Y CA 0.171 57.799 58.100 -0.787 0.000 1.365 219 Y CB 0.550 38.461 38.460 -0.915 0.000 1.233 219 Y HN -0.094 nan 8.280 nan 0.000 0.529 220 E N 5.366 125.084 120.200 -0.803 0.000 2.277 220 E HA 0.169 4.503 4.350 -0.027 0.000 0.274 220 E C 0.753 177.129 176.600 -0.375 0.000 1.022 220 E CA -0.396 55.725 56.400 -0.464 0.000 0.853 220 E CB 1.231 30.653 29.700 -0.464 0.000 1.086 220 E HN 0.806 nan 8.360 nan 0.000 0.397 221 R N 0.221 120.698 120.500 -0.038 0.000 2.127 221 R HA -0.074 4.250 4.340 -0.027 0.000 0.238 221 R C 1.041 177.362 176.300 0.035 0.000 1.134 221 R CA 1.463 57.641 56.100 0.129 0.000 0.975 221 R CB -0.126 30.252 30.300 0.129 0.000 0.865 221 R HN 0.588 nan 8.270 nan 0.000 0.447 222 T N -4.485 110.017 114.554 -0.086 0.000 2.906 222 T HA 0.304 4.638 4.350 -0.027 0.000 0.295 222 T C 0.797 175.409 174.700 -0.146 0.000 1.075 222 T CA -0.910 61.146 62.100 -0.073 0.000 1.005 222 T CB 2.054 70.897 68.868 -0.042 0.000 1.136 222 T HN -0.172 nan 8.240 nan 0.000 0.498 223 S N 0.701 116.342 115.700 -0.098 0.000 2.374 223 S HA -0.174 4.280 4.470 -0.027 0.000 0.227 223 S C 2.810 177.339 174.600 -0.118 0.000 1.037 223 S CA 2.055 60.188 58.200 -0.110 0.000 1.024 223 S CB -1.157 62.011 63.200 -0.053 0.000 0.861 223 S HN 0.965 nan 8.310 nan 0.000 0.456 224 Q N 1.564 121.311 119.800 -0.089 0.000 2.012 224 Q HA -0.200 4.124 4.340 -0.027 0.000 0.211 224 Q C 2.197 178.129 176.000 -0.113 0.000 1.009 224 Q CA 2.234 57.989 55.803 -0.080 0.000 0.866 224 Q CB -1.474 27.227 28.738 -0.061 0.000 0.945 224 Q HN 0.657 nan 8.270 nan 0.000 0.414 225 L N -0.411 120.726 121.223 -0.143 0.000 1.970 225 L HA -0.218 4.106 4.340 -0.027 0.000 0.212 225 L C 2.995 179.706 176.870 -0.266 0.000 1.071 225 L CA 1.846 56.574 54.840 -0.187 0.000 0.751 225 L CB -0.629 41.309 42.059 -0.201 0.000 0.889 225 L HN 0.435 nan 8.230 nan 0.000 0.432 226 R N 0.400 120.684 120.500 -0.360 0.000 2.133 226 R HA -0.226 4.098 4.340 -0.027 0.000 0.247 226 R C 2.274 178.399 176.300 -0.292 0.000 1.151 226 R CA 1.767 57.589 56.100 -0.464 0.000 0.971 226 R CB -1.251 28.738 30.300 -0.518 0.000 0.866 226 R HN 0.651 nan 8.270 nan 0.000 0.447 227 N N 0.771 119.359 118.700 -0.186 0.000 2.513 227 N HA -0.165 4.559 4.740 -0.027 0.000 0.187 227 N C 1.363 176.823 175.510 -0.084 0.000 1.056 227 N CA 1.708 54.694 53.050 -0.107 0.000 0.907 227 N CB -0.866 37.575 38.487 -0.076 0.000 0.954 227 N HN 0.664 nan 8.380 nan 0.000 0.445 228 D N -1.361 118.972 120.400 -0.112 0.000 2.449 228 D HA 0.222 4.846 4.640 -0.027 0.000 0.210 228 D C 1.596 177.860 176.300 -0.061 0.000 1.094 228 D CA 0.752 54.713 54.000 -0.065 0.000 0.846 228 D CB 0.090 40.855 40.800 -0.057 0.000 1.003 228 D HN 0.585 nan 8.370 nan 0.000 0.504 229 K N -1.465 118.825 120.400 -0.184 0.000 2.557 229 K HA 0.389 4.692 4.320 -0.027 0.000 0.246 229 K C -0.896 175.553 176.600 -0.252 0.000 1.206 229 K CA 0.148 56.259 56.287 -0.294 0.000 0.820 229 K CB 0.998 33.135 32.500 -0.606 0.000 1.588 229 K HN 0.439 nan 8.250 nan 0.000 0.409 230 Y N -1.086 118.971 120.300 -0.405 0.000 2.521 230 Y HA 0.409 4.942 4.550 -0.027 0.000 0.328 230 Y C -0.789 174.951 175.900 -0.268 0.000 1.151 230 Y CA -1.055 56.886 58.100 -0.265 0.000 1.054 230 Y CB 0.861 39.186 38.460 -0.225 0.000 1.338 230 Y HN 0.093 nan 8.280 nan 0.000 0.453 231 N N 1.135 119.863 118.700 0.047 0.000 2.407 231 N HA 0.103 4.827 4.740 -0.027 0.000 0.182 231 N C -0.640 175.011 175.510 0.235 0.000 1.079 231 N CA 0.544 53.604 53.050 0.016 0.000 0.882 231 N CB 0.295 38.779 38.487 -0.004 0.000 1.106 231 N HN 0.805 nan 8.380 nan 0.000 0.461 232 N N -0.901 117.976 118.700 0.294 0.000 3.167 232 N HA 0.216 4.940 4.740 -0.027 0.000 0.323 232 N C 0.351 176.042 175.510 0.301 0.000 1.478 232 N CA -0.726 52.487 53.050 0.271 0.000 0.753 232 N CB 0.401 38.964 38.487 0.126 0.000 1.721 232 N HN -0.207 nan 8.380 nan 0.000 0.618 233 I N 0.101 120.698 120.570 0.046 0.000 2.252 233 I HA -0.069 4.084 4.170 -0.027 0.000 0.245 233 I C 1.620 177.803 176.117 0.110 0.000 1.102 233 I CA 1.509 62.790 61.300 -0.033 0.000 1.385 233 I CB -0.709 37.112 38.000 -0.297 0.000 1.064 233 I HN 0.598 nan 8.210 nan 0.000 0.414 234 S N 0.386 116.127 115.700 0.068 0.000 2.353 234 S HA -0.240 4.214 4.470 -0.027 0.000 0.222 234 S C 1.870 176.535 174.600 0.108 0.000 1.035 234 S CA 1.775 60.015 58.200 0.068 0.000 1.025 234 S CB -0.473 62.750 63.200 0.038 0.000 0.902 234 S HN 0.542 nan 8.310 nan 0.000 0.440 235 E N -0.205 120.081 120.200 0.144 0.000 2.118 235 E HA -0.199 4.135 4.350 -0.027 0.000 0.195 235 E C 1.861 178.593 176.600 0.220 0.000 0.992 235 E CA 1.310 57.818 56.400 0.181 0.000 0.804 235 E CB -0.249 29.568 29.700 0.196 0.000 0.741 235 E HN 0.702 nan 8.360 nan 0.000 0.458 236 Y N 1.459 121.774 120.300 0.025 0.000 2.200 236 Y HA -0.154 4.380 4.550 -0.026 0.000 0.290 236 Y C 2.049 177.989 175.900 0.066 0.000 1.137 236 Y CA 1.502 59.436 58.100 -0.277 0.000 1.163 236 Y CB 0.024 38.191 38.460 -0.487 0.000 0.988 236 Y HN -0.193 nan 8.280 nan 0.000 0.518 237 R N 0.199 120.686 120.500 -0.022 0.000 2.092 237 R HA -0.136 4.188 4.340 -0.027 0.000 0.231 237 R C 1.827 178.114 176.300 -0.021 0.000 1.119 237 R CA 1.366 57.418 56.100 -0.080 0.000 0.970 237 R CB -0.296 30.039 30.300 0.058 0.000 0.864 237 R HN 0.411 nan 8.270 nan 0.000 0.440 238 N N -0.079 118.649 118.700 0.047 0.000 2.188 238 N HA -0.194 4.530 4.740 -0.027 0.000 0.184 238 N C 1.265 176.850 175.510 0.125 0.000 1.018 238 N CA 0.933 54.035 53.050 0.086 0.000 0.858 238 N CB -0.391 38.147 38.487 0.084 0.000 0.989 238 N HN 0.327 nan 8.380 nan 0.000 0.426 239 W N 1.731 122.981 121.300 -0.083 0.000 2.363 239 W HA 0.032 4.677 4.660 -0.025 0.000 0.296 239 W C 1.696 178.121 176.519 -0.156 0.000 1.212 239 W CA 0.700 57.995 57.345 -0.084 0.000 1.260 239 W CB -0.055 29.377 29.460 -0.047 0.000 1.131 239 W HN -0.108 nan 8.180 nan 0.000 0.530 240 I N -0.372 120.036 120.570 -0.269 0.000 2.286 240 I HA -0.259 3.895 4.170 -0.027 0.000 0.245 240 I C 2.137 178.103 176.117 -0.251 0.000 1.104 240 I CA 1.353 62.415 61.300 -0.398 0.000 1.397 240 I CB -1.668 36.093 38.000 -0.399 0.000 1.072 240 I HN 0.045 nan 8.210 nan 0.000 0.417 241 Y N 2.232 122.404 120.300 -0.213 0.000 2.165 241 Y HA -0.221 4.313 4.550 -0.027 0.000 0.286 241 Y C 2.723 178.530 175.900 -0.154 0.000 1.155 241 Y CA 1.817 59.830 58.100 -0.145 0.000 1.164 241 Y CB -0.200 38.206 38.460 -0.090 0.000 0.978 241 Y HN 0.040 nan 8.280 nan 0.000 0.513 242 R N -0.773 119.666 120.500 -0.102 0.000 2.235 242 R HA 0.075 4.399 4.340 -0.027 0.000 0.213 242 R C 1.096 177.238 176.300 -0.264 0.000 1.059 242 R CA 0.867 56.874 56.100 -0.155 0.000 0.997 242 R CB -0.154 30.106 30.300 -0.065 0.000 0.884 242 R HN 0.554 nan 8.270 nan 0.000 0.462 243 G N 0.604 109.187 108.800 -0.361 0.000 2.145 243 G HA2 -0.221 3.723 3.960 -0.027 0.000 0.145 243 G HA3 -0.221 3.723 3.960 -0.027 0.000 0.145 243 G C -0.031 174.562 174.900 -0.511 0.000 1.017 243 G CA -0.259 44.622 45.100 -0.364 0.000 0.682 243 G HN 0.273 nan 8.290 nan 0.000 0.504 244 R N -2.092 117.875 120.500 -0.889 0.000 3.644 244 R HA -0.109 4.215 4.340 -0.027 0.000 0.308 244 R C 0.795 176.514 176.300 -0.969 0.000 1.161 244 R CA 1.904 57.008 56.100 -1.660 0.000 0.819 244 R CB -2.401 27.227 30.300 -1.119 0.000 1.363 244 R HN 1.556 nan 8.270 nan 0.000 0.479 245 K N 0.000 120.040 120.400 -0.600 0.000 2.780 245 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 245 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 245 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543