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 3o92_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEENDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDIXVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.785 174.700 0.142 0.000 1.109 2 T CA 0.000 62.220 62.100 0.200 0.000 1.349 2 T CB 0.000 68.948 68.868 0.133 0.000 0.612 3 K N -0.047 120.424 120.400 0.118 0.000 2.288 3 K HA 0.929 5.264 4.320 0.024 0.000 0.234 3 K C -0.431 176.309 176.600 0.233 0.000 1.037 3 K CA -0.889 55.488 56.287 0.150 0.000 0.914 3 K CB 2.098 34.647 32.500 0.081 0.000 1.197 3 K HN 0.890 nan 8.250 nan 0.000 0.471 4 A N 1.304 124.246 122.820 0.203 0.000 2.356 4 A HA 0.493 4.827 4.320 0.024 0.000 0.310 4 A C -1.387 176.274 177.584 0.128 0.000 1.075 4 A CA -0.664 51.531 52.037 0.264 0.000 0.746 4 A CB 0.632 19.799 19.000 0.278 0.000 1.221 4 A HN 0.649 nan 8.150 nan 0.000 0.443 5 L N 3.965 125.265 121.223 0.128 0.000 2.289 5 L HA 0.565 4.920 4.340 0.024 0.000 0.285 5 L C -1.026 175.841 176.870 -0.005 0.000 1.049 5 L CA -0.666 54.181 54.840 0.012 0.000 0.804 5 L CB 0.668 42.702 42.059 -0.043 0.000 1.195 5 L HN 0.540 nan 8.230 nan 0.000 0.428 6 I N 4.007 124.526 120.570 -0.085 0.000 2.339 6 I HA 0.244 4.428 4.170 0.024 0.000 0.290 6 I C 0.113 176.124 176.117 -0.178 0.000 0.994 6 I CA -0.177 61.045 61.300 -0.130 0.000 1.191 6 I CB 1.185 39.071 38.000 -0.191 0.000 1.343 6 I HN 0.518 nan 8.210 nan 0.000 0.458 7 S N 7.628 123.182 115.700 -0.244 0.000 2.423 7 S HA 0.601 5.085 4.470 0.024 0.000 0.317 7 S C -0.368 174.176 174.600 -0.094 0.000 1.065 7 S CA -0.518 57.560 58.200 -0.205 0.000 1.111 7 S CB -0.001 62.977 63.200 -0.370 0.000 0.968 7 S HN 0.403 nan 8.310 nan 0.000 0.474 8 I N 4.435 124.962 120.570 -0.072 0.000 2.307 8 I HA 0.281 4.466 4.170 0.024 0.000 0.289 8 I C 0.010 176.074 176.117 -0.089 0.000 1.021 8 I CA -0.414 60.834 61.300 -0.088 0.000 1.224 8 I CB 0.970 38.914 38.000 -0.093 0.000 1.376 8 I HN 0.581 nan 8.210 nan 0.000 0.470 9 D N 3.746 124.070 120.400 -0.128 0.000 2.882 9 D HA -0.293 4.362 4.640 0.024 0.000 0.229 9 D C -0.065 176.177 176.300 -0.097 0.000 1.167 9 D CA 1.092 54.956 54.000 -0.227 0.000 0.759 9 D CB -1.078 39.307 40.800 -0.692 0.000 1.088 9 D HN 0.512 nan 8.370 nan 0.000 0.425 10 Y N 1.258 121.536 120.300 -0.037 0.000 2.724 10 Y HA 0.211 4.774 4.550 0.023 0.000 0.354 10 Y C 1.014 177.010 175.900 0.160 0.000 1.270 10 Y CA 0.312 58.445 58.100 0.054 0.000 1.902 10 Y CB -0.272 38.238 38.460 0.084 0.000 1.981 10 Y HN 0.017 nan 8.280 nan 0.000 0.428 11 T N -2.321 112.280 114.554 0.078 0.000 2.927 11 T HA 0.272 4.636 4.350 0.024 0.000 0.286 11 T C 1.032 175.791 174.700 0.099 0.000 1.040 11 T CA -0.848 61.346 62.100 0.158 0.000 1.010 11 T CB 1.422 70.443 68.868 0.254 0.000 1.177 11 T HN 0.259 nan 8.240 nan 0.000 0.546 12 E N 0.660 120.942 120.200 0.137 0.000 2.085 12 E HA -0.166 4.199 4.350 0.024 0.000 0.194 12 E C 1.526 178.137 176.600 0.018 0.000 0.994 12 E CA 1.431 57.903 56.400 0.120 0.000 0.801 12 E CB -0.327 29.442 29.700 0.114 0.000 0.743 12 E HN 0.643 nan 8.360 nan 0.000 0.453 13 D N -0.528 119.867 120.400 -0.008 0.000 2.218 13 D HA -0.102 4.552 4.640 0.024 0.000 0.204 13 D C 1.484 177.596 176.300 -0.313 0.000 0.976 13 D CA 0.676 54.583 54.000 -0.155 0.000 0.853 13 D CB -0.151 40.534 40.800 -0.192 0.000 0.939 13 D HN 0.159 nan 8.370 nan 0.000 0.481 14 F N -0.859 119.024 119.950 -0.112 0.000 2.656 14 F HA 0.049 4.587 4.527 0.019 0.000 0.291 14 F C 2.069 177.699 175.800 -0.282 0.000 1.122 14 F CA 0.135 58.027 58.000 -0.180 0.000 1.427 14 F CB 0.472 39.378 39.000 -0.156 0.000 1.125 14 F HN -0.176 nan 8.300 nan 0.000 0.583 15 V N -1.438 118.344 119.914 -0.220 0.000 2.996 15 V HA 0.378 4.513 4.120 0.024 0.000 0.235 15 V C 1.169 176.980 176.094 -0.470 0.000 1.205 15 V CA 0.227 62.214 62.300 -0.522 0.000 1.225 15 V CB -0.711 30.443 31.823 -1.115 0.000 0.995 15 V HN 0.034 nan 8.190 nan 0.000 0.484 16 A N 0.726 123.393 122.820 -0.255 0.000 2.425 16 A HA 0.121 4.455 4.320 0.024 0.000 0.242 16 A C 1.145 178.698 177.584 -0.052 0.000 1.077 16 A CA 0.195 52.216 52.037 -0.026 0.000 0.781 16 A CB -0.099 18.989 19.000 0.146 0.000 1.020 16 A HN 0.417 nan 8.150 nan 0.000 0.494 17 D N 0.784 121.178 120.400 -0.010 0.000 2.178 17 D HA -0.123 4.531 4.640 0.024 0.000 0.201 17 D C 1.850 178.133 176.300 -0.027 0.000 0.980 17 D CA 2.050 56.034 54.000 -0.026 0.000 0.842 17 D CB -0.059 40.738 40.800 -0.004 0.000 0.948 17 D HN 0.642 nan 8.370 nan 0.000 0.472 18 S N -0.219 115.474 115.700 -0.011 0.000 2.597 18 S HA 0.248 4.733 4.470 0.024 0.000 0.224 18 S C 1.111 175.694 174.600 -0.029 0.000 0.955 18 S CA -0.438 57.752 58.200 -0.015 0.000 0.933 18 S CB 0.264 63.464 63.200 -0.001 0.000 0.788 18 S HN 0.113 nan 8.310 nan 0.000 0.488 19 G N 1.415 110.186 108.800 -0.048 0.000 2.432 19 G HA2 0.216 4.190 3.960 0.024 0.000 0.239 19 G HA3 0.216 4.190 3.960 0.024 0.000 0.239 19 G C 0.456 175.295 174.900 -0.102 0.000 1.291 19 G CA -0.620 44.432 45.100 -0.080 0.000 0.863 19 G HN 0.392 nan 8.290 nan 0.000 0.560 20 K N 0.409 120.744 120.400 -0.108 0.000 2.211 20 K HA -0.032 4.302 4.320 0.024 0.000 0.203 20 K C 0.822 177.337 176.600 -0.140 0.000 1.050 20 K CA 0.626 56.858 56.287 -0.091 0.000 0.945 20 K CB 0.028 32.499 32.500 -0.048 0.000 0.732 20 K HN 0.261 nan 8.250 nan 0.000 0.451 21 L N 0.909 121.969 121.223 -0.272 0.000 3.025 21 L HA 0.148 4.503 4.340 0.024 0.000 0.307 21 L C -0.528 176.149 176.870 -0.322 0.000 1.303 21 L CA -0.038 54.593 54.840 -0.348 0.000 0.817 21 L CB 0.958 42.636 42.059 -0.635 0.000 1.227 21 L HN -0.194 nan 8.230 nan 0.000 0.571 22 T N -0.491 113.935 114.554 -0.212 0.000 2.919 22 T HA 0.409 4.773 4.350 0.024 0.000 0.302 22 T C 1.328 175.931 174.700 -0.162 0.000 1.031 22 T CA 0.528 62.526 62.100 -0.171 0.000 1.127 22 T CB 1.311 70.093 68.868 -0.143 0.000 0.952 22 T HN 0.484 nan 8.240 nan 0.000 0.540 23 A N 3.541 126.270 122.820 -0.151 0.000 2.195 23 A HA 0.558 4.893 4.320 0.024 0.000 0.210 23 A C 1.547 179.013 177.584 -0.197 0.000 1.165 23 A CA 0.867 52.785 52.037 -0.199 0.000 0.806 23 A CB -1.124 17.778 19.000 -0.164 0.000 0.847 23 A HN 1.735 nan 8.150 nan 0.000 0.482 24 G N -0.853 107.844 108.800 -0.171 0.000 2.509 24 G HA2 -0.017 3.957 3.960 0.024 0.000 0.259 24 G HA3 -0.017 3.957 3.960 0.024 0.000 0.259 24 G C 1.341 176.161 174.900 -0.135 0.000 1.169 24 G CA 0.996 46.009 45.100 -0.145 0.000 0.953 24 G HN 1.404 nan 8.290 nan 0.000 0.563 25 A N 0.866 123.624 122.820 -0.104 0.000 1.892 25 A HA 0.056 4.391 4.320 0.024 0.000 0.218 25 A C 0.969 178.506 177.584 -0.078 0.000 1.188 25 A CA 3.639 55.630 52.037 -0.077 0.000 0.631 25 A CB -1.569 17.397 19.000 -0.058 0.000 0.822 25 A HN 0.711 nan 8.150 nan 0.000 0.447 26 P HA -0.084 nan 4.420 nan 0.000 0.218 26 P C 1.515 178.770 177.300 -0.075 0.000 1.149 26 P CA 1.786 64.825 63.100 -0.101 0.000 0.817 26 P CB -0.152 31.462 31.700 -0.143 0.000 0.785 27 A N 0.274 123.042 122.820 -0.087 0.000 1.898 27 A HA -0.187 4.148 4.320 0.024 0.000 0.216 27 A C 2.356 179.930 177.584 -0.018 0.000 1.181 27 A CA 1.383 53.394 52.037 -0.044 0.000 0.620 27 A CB -1.298 17.621 19.000 -0.135 0.000 0.819 27 A HN 0.160 nan 8.150 nan 0.000 0.442 28 Q N -0.540 119.193 119.800 -0.112 0.000 2.167 28 Q HA -0.033 4.321 4.340 0.024 0.000 0.202 28 Q C 2.257 178.298 176.000 0.069 0.000 0.970 28 Q CA 1.227 56.987 55.803 -0.071 0.000 0.855 28 Q CB -0.379 28.315 28.738 -0.073 0.000 0.911 28 Q HN 0.681 nan 8.270 nan 0.000 0.438 29 A N 1.220 124.060 122.820 0.033 0.000 2.019 29 A HA -0.136 4.198 4.320 0.024 0.000 0.219 29 A C 1.979 179.593 177.584 0.050 0.000 1.164 29 A CA 1.161 53.219 52.037 0.036 0.000 0.644 29 A CB -0.717 18.283 19.000 -0.001 0.000 0.805 29 A HN 0.575 nan 8.150 nan 0.000 0.449 30 I N -4.040 116.570 120.570 0.066 0.000 3.793 30 I HA 0.140 4.324 4.170 0.024 0.000 0.315 30 I C 1.855 177.977 176.117 0.009 0.000 1.275 30 I CA 0.854 62.169 61.300 0.026 0.000 1.214 30 I CB -0.049 37.947 38.000 -0.006 0.000 1.018 30 I HN 0.100 nan 8.210 nan 0.000 0.439 31 S N 2.021 117.808 115.700 0.144 0.000 2.365 31 S HA -0.247 4.237 4.470 0.024 0.000 0.225 31 S C 1.664 176.315 174.600 0.085 0.000 1.039 31 S CA 2.441 60.766 58.200 0.209 0.000 1.033 31 S CB -0.373 63.081 63.200 0.423 0.000 0.887 31 S HN 0.600 nan 8.310 nan 0.000 0.447 32 D N 1.009 121.452 120.400 0.073 0.000 2.097 32 D HA 0.009 4.664 4.640 0.024 0.000 0.195 32 D C 2.237 178.538 176.300 0.002 0.000 0.989 32 D CA 1.367 55.392 54.000 0.042 0.000 0.827 32 D CB -0.692 40.133 40.800 0.043 0.000 0.966 32 D HN 0.484 nan 8.370 nan 0.000 0.456 33 A N 0.686 123.497 122.820 -0.016 0.000 1.898 33 A HA -0.100 4.234 4.320 0.024 0.000 0.216 33 A C 2.320 179.855 177.584 -0.081 0.000 1.181 33 A CA 0.772 52.786 52.037 -0.038 0.000 0.620 33 A CB -0.691 18.291 19.000 -0.031 0.000 0.819 33 A HN 0.264 nan 8.150 nan 0.000 0.442 34 I N 0.413 120.899 120.570 -0.139 0.000 2.315 34 I HA -0.223 3.962 4.170 0.024 0.000 0.248 34 I C 2.689 178.709 176.117 -0.163 0.000 1.117 34 I CA 1.744 62.915 61.300 -0.215 0.000 1.404 34 I CB -0.002 37.722 38.000 -0.460 0.000 1.071 34 I HN 0.480 nan 8.210 nan 0.000 0.419 35 S N 0.112 115.752 115.700 -0.100 0.000 2.387 35 S HA -0.215 4.269 4.470 0.024 0.000 0.226 35 S C 2.084 176.636 174.600 -0.080 0.000 1.026 35 S CA 0.947 59.113 58.200 -0.057 0.000 0.972 35 S CB -0.444 62.774 63.200 0.030 0.000 0.814 35 S HN 0.413 nan 8.310 nan 0.000 0.477 36 K N 0.856 121.224 120.400 -0.054 0.000 2.026 36 K HA -0.018 4.317 4.320 0.024 0.000 0.208 36 K C 2.131 178.688 176.600 -0.071 0.000 1.048 36 K CA 1.455 57.716 56.287 -0.043 0.000 0.929 36 K CB -0.486 32.001 32.500 -0.021 0.000 0.713 36 K HN 0.273 nan 8.250 nan 0.000 0.439 37 V N 0.986 120.848 119.914 -0.088 0.000 2.515 37 V HA -0.185 3.950 4.120 0.024 0.000 0.250 37 V C 1.738 177.750 176.094 -0.135 0.000 1.058 37 V CA 2.276 64.521 62.300 -0.093 0.000 1.064 37 V CB -0.269 31.503 31.823 -0.086 0.000 0.675 37 V HN 0.492 nan 8.190 nan 0.000 0.461 38 T N -0.078 114.351 114.554 -0.209 0.000 2.777 38 T HA -0.142 4.223 4.350 0.024 0.000 0.266 38 T C 1.981 176.422 174.700 -0.433 0.000 1.040 38 T CA 1.513 63.404 62.100 -0.348 0.000 1.141 38 T CB -0.234 68.359 68.868 -0.459 0.000 0.868 38 T HN 0.463 nan 8.240 nan 0.000 0.444 39 R N 0.316 120.592 120.500 -0.374 0.000 2.081 39 R HA -0.018 4.337 4.340 0.024 0.000 0.235 39 R C 2.408 178.706 176.300 -0.004 0.000 1.131 39 R CA 1.016 57.015 56.100 -0.167 0.000 0.960 39 R CB -0.649 29.635 30.300 -0.026 0.000 0.856 39 R HN 0.228 nan 8.270 nan 0.000 0.436 40 L N 0.851 122.053 121.223 -0.037 0.000 2.017 40 L HA -0.129 4.225 4.340 0.024 0.000 0.208 40 L C 2.307 179.168 176.870 -0.015 0.000 1.073 40 L CA 2.032 56.862 54.840 -0.015 0.000 0.745 40 L CB -0.690 41.353 42.059 -0.026 0.000 0.894 40 L HN 0.136 nan 8.230 nan 0.000 0.432 41 A N -1.002 121.801 122.820 -0.028 0.000 1.883 41 A HA -0.287 4.047 4.320 0.024 0.000 0.217 41 A C 2.295 179.891 177.584 0.020 0.000 1.186 41 A CA 1.963 53.991 52.037 -0.015 0.000 0.624 41 A CB -1.253 17.731 19.000 -0.026 0.000 0.822 41 A HN 0.552 nan 8.150 nan 0.000 0.444 42 F N 0.911 120.810 119.950 -0.085 0.000 2.134 42 F HA -0.152 4.391 4.527 0.025 0.000 0.299 42 F C 2.138 177.909 175.800 -0.049 0.000 1.097 42 F CA 2.179 60.164 58.000 -0.025 0.000 1.264 42 F CB -0.310 38.757 39.000 0.112 0.000 1.001 42 F HN 0.370 nan 8.300 nan 0.000 0.479 43 E N -0.062 120.101 120.200 -0.062 0.000 2.153 43 E HA -0.227 4.138 4.350 0.024 0.000 0.194 43 E C 1.972 178.464 176.600 -0.179 0.000 0.988 43 E CA 1.293 57.607 56.400 -0.144 0.000 0.811 43 E CB -0.181 29.511 29.700 -0.013 0.000 0.746 43 E HN 0.539 nan 8.360 nan 0.000 0.466 44 R N -0.696 119.722 120.500 -0.136 0.000 2.310 44 R HA 0.147 4.502 4.340 0.024 0.000 0.202 44 R C 0.998 177.203 176.300 -0.159 0.000 0.933 44 R CA 0.775 56.804 56.100 -0.119 0.000 1.054 44 R CB 0.404 30.661 30.300 -0.070 0.000 0.985 44 R HN 0.124 nan 8.270 nan 0.000 0.489 45 G N 0.627 109.280 108.800 -0.244 0.000 2.168 45 G HA2 -0.184 3.791 3.960 0.024 0.000 0.197 45 G HA3 -0.184 3.791 3.960 0.024 0.000 0.197 45 G C -0.765 173.938 174.900 -0.327 0.000 0.997 45 G CA -0.087 44.836 45.100 -0.295 0.000 0.658 45 G HN 0.385 nan 8.290 nan 0.000 0.513 46 D N -0.133 120.136 120.400 -0.218 0.000 2.357 46 D HA 0.461 5.115 4.640 0.024 0.000 0.242 46 D C 0.504 176.710 176.300 -0.157 0.000 1.153 46 D CA 0.186 54.092 54.000 -0.157 0.000 0.918 46 D CB 0.358 41.151 40.800 -0.012 0.000 1.181 46 D HN 0.266 nan 8.370 nan 0.000 0.435 47 Y N 0.293 120.686 120.300 0.156 0.000 2.309 47 Y HA 0.261 4.825 4.550 0.024 0.000 0.327 47 Y C 0.453 176.444 175.900 0.151 0.000 1.172 47 Y CA -0.559 57.654 58.100 0.189 0.000 1.280 47 Y CB 0.809 39.440 38.460 0.284 0.000 1.234 47 Y HN 0.015 nan 8.280 nan 0.000 0.512 48 I N 4.437 125.133 120.570 0.211 0.000 2.382 48 I HA 0.232 4.417 4.170 0.024 0.000 0.286 48 I C -1.112 174.951 176.117 -0.089 0.000 1.002 48 I CA -1.164 60.180 61.300 0.073 0.000 1.135 48 I CB 0.528 38.606 38.000 0.131 0.000 1.288 48 I HN 0.460 nan 8.210 nan 0.000 0.448 49 F N 5.897 125.823 119.950 -0.041 0.000 2.375 49 F HA 0.436 4.977 4.527 0.023 0.000 0.361 49 F C -0.046 175.605 175.800 -0.247 0.000 1.117 49 F CA -0.551 57.426 58.000 -0.039 0.000 1.037 49 F CB 1.012 39.924 39.000 -0.147 0.000 1.192 49 F HN 0.191 nan 8.300 nan 0.000 0.452 50 F N 1.837 121.852 119.950 0.109 0.000 2.404 50 F HA 0.291 4.831 4.527 0.022 0.000 0.359 50 F C 0.758 176.351 175.800 -0.346 0.000 1.134 50 F CA -0.678 57.230 58.000 -0.153 0.000 1.160 50 F CB 0.788 39.627 39.000 -0.270 0.000 1.186 50 F HN 0.331 nan 8.300 nan 0.000 0.526 51 T N 3.227 117.681 114.554 -0.167 0.000 2.853 51 T HA 0.634 4.999 4.350 0.024 0.000 0.317 51 T C -0.519 174.026 174.700 -0.259 0.000 1.059 51 T CA -0.718 61.248 62.100 -0.224 0.000 0.954 51 T CB 0.266 69.021 68.868 -0.188 0.000 0.994 51 T HN 0.214 nan 8.240 nan 0.000 0.479 52 I N 2.261 122.615 120.570 -0.361 0.000 2.436 52 I HA 0.355 4.539 4.170 0.024 0.000 0.289 52 I C -0.013 176.029 176.117 -0.125 0.000 1.010 52 I CA -0.961 60.167 61.300 -0.287 0.000 1.098 52 I CB 1.519 39.192 38.000 -0.545 0.000 1.266 52 I HN 0.594 nan 8.210 nan 0.000 0.434 53 D N 5.023 125.403 120.400 -0.032 0.000 2.586 53 D HA 0.211 4.866 4.640 0.024 0.000 0.234 53 D C 0.176 176.402 176.300 -0.124 0.000 1.132 53 D CA 0.757 54.709 54.000 -0.080 0.000 0.860 53 D CB 0.721 41.611 40.800 0.149 0.000 1.159 53 D HN 0.661 nan 8.370 nan 0.000 0.490 54 A N 4.764 127.423 122.820 -0.267 0.000 2.646 54 A HA 0.290 4.625 4.320 0.024 0.000 0.312 54 A C -0.705 176.756 177.584 -0.204 0.000 1.245 54 A CA -0.730 51.229 52.037 -0.130 0.000 0.755 54 A CB 0.431 19.437 19.000 0.011 0.000 1.132 54 A HN 0.516 nan 8.150 nan 0.000 0.458 55 H N 0.857 119.924 119.070 -0.005 0.000 2.525 55 H HA 0.470 5.040 4.556 0.023 0.000 0.340 55 H C -0.411 174.905 175.328 -0.020 0.000 1.168 55 H CA -0.150 55.867 56.048 -0.052 0.000 1.247 55 H CB 1.453 31.077 29.762 -0.230 0.000 1.568 55 H HN 0.679 nan 8.280 nan 0.000 0.536 56 E N 0.665 120.955 120.200 0.149 0.000 2.183 56 E HA 0.397 4.762 4.350 0.024 0.000 0.271 56 E C -0.117 176.516 176.600 0.056 0.000 0.919 56 E CA -0.795 55.659 56.400 0.090 0.000 0.781 56 E CB 1.430 31.187 29.700 0.096 0.000 1.140 56 E HN 0.739 nan 8.360 nan 0.000 0.402 57 E N 0.618 120.838 120.200 0.033 0.000 2.392 57 E HA 0.293 4.658 4.350 0.024 0.000 0.264 57 E C 0.734 177.348 176.600 0.024 0.000 1.024 57 E CA 0.361 56.770 56.400 0.015 0.000 0.903 57 E CB -0.439 29.268 29.700 0.011 0.000 0.963 57 E HN 0.860 nan 8.360 nan 0.000 0.432 58 N N 1.201 119.908 118.700 0.012 0.000 2.747 58 N HA -0.166 4.588 4.740 0.024 0.000 0.249 58 N C 0.185 175.715 175.510 0.034 0.000 1.107 58 N CA 1.093 54.151 53.050 0.014 0.000 0.707 58 N CB -1.984 36.511 38.487 0.013 0.000 1.054 58 N HN 0.788 nan 8.380 nan 0.000 0.555 59 D N 0.084 120.518 120.400 0.057 0.000 2.453 59 D HA 0.332 4.986 4.640 0.024 0.000 0.223 59 D C 1.738 178.092 176.300 0.089 0.000 1.183 59 D CA -0.094 53.976 54.000 0.116 0.000 0.933 59 D CB -0.261 40.646 40.800 0.178 0.000 1.038 59 D HN 0.762 nan 8.370 nan 0.000 0.513 60 C N 1.791 121.088 119.300 -0.005 0.000 2.456 60 C HA 0.095 4.569 4.460 0.024 0.000 0.279 60 C C 2.114 176.993 174.990 -0.184 0.000 1.427 60 C CA -0.385 58.548 59.018 -0.142 0.000 1.778 60 C CB -1.641 25.928 27.740 -0.286 0.000 1.842 60 C HN 0.461 nan 8.230 nan 0.000 0.531 61 F N -0.161 119.838 119.950 0.081 0.000 2.743 61 F HA 0.212 4.753 4.527 0.024 0.000 0.297 61 F C 1.460 177.324 175.800 0.106 0.000 1.131 61 F CA 0.240 58.284 58.000 0.074 0.000 1.426 61 F CB -0.693 38.335 39.000 0.047 0.000 1.116 61 F HN 0.354 nan 8.300 nan 0.000 0.583 62 H N 2.700 121.886 119.070 0.192 0.000 2.742 62 H HA 0.100 4.671 4.556 0.025 0.000 0.302 62 H C -1.458 173.934 175.328 0.107 0.000 1.069 62 H CA -1.994 54.147 56.048 0.156 0.000 1.446 62 H CB 1.174 31.016 29.762 0.133 0.000 1.462 62 H HN -0.182 nan 8.280 nan 0.000 0.499 63 P HA -0.180 nan 4.420 nan 0.000 0.222 63 P C 1.008 178.434 177.300 0.210 0.000 1.147 63 P CA 1.034 64.271 63.100 0.229 0.000 0.790 63 P CB 0.331 32.143 31.700 0.187 0.000 0.780 64 E N 0.602 120.973 120.200 0.286 0.000 2.274 64 E HA -0.096 4.268 4.350 0.024 0.000 0.194 64 E C 1.947 178.558 176.600 0.019 0.000 0.996 64 E CA 0.968 57.441 56.400 0.122 0.000 0.840 64 E CB -0.042 29.605 29.700 -0.087 0.000 0.772 64 E HN 0.265 nan 8.360 nan 0.000 0.491 65 S N 0.195 115.872 115.700 -0.039 0.000 2.447 65 S HA -0.103 4.382 4.470 0.024 0.000 0.233 65 S C 1.620 176.212 174.600 -0.013 0.000 1.006 65 S CA 0.793 58.965 58.200 -0.046 0.000 0.957 65 S CB -0.028 63.157 63.200 -0.025 0.000 0.773 65 S HN 0.051 nan 8.310 nan 0.000 0.507 66 K N 0.468 120.864 120.400 -0.006 0.000 2.393 66 K HA 0.441 4.775 4.320 0.024 0.000 0.193 66 K C 1.394 177.941 176.600 -0.088 0.000 1.026 66 K CA 0.232 56.499 56.287 -0.033 0.000 1.064 66 K CB 0.020 32.507 32.500 -0.022 0.000 0.833 66 K HN 0.377 nan 8.250 nan 0.000 0.521 67 L N -1.251 119.892 121.223 -0.132 0.000 2.500 67 L HA 0.309 4.664 4.340 0.024 0.000 0.219 67 L C -0.279 176.183 176.870 -0.680 0.000 1.057 67 L CA 0.069 54.661 54.840 -0.413 0.000 0.854 67 L CB 0.375 42.153 42.059 -0.468 0.000 1.078 67 L HN -0.045 nan 8.230 nan 0.000 0.480 68 F N -0.267 119.711 119.950 0.046 0.000 2.599 68 F HA 0.508 5.050 4.527 0.025 0.000 0.311 68 F C -2.209 173.613 175.800 0.038 0.000 1.076 68 F CA -2.660 55.364 58.000 0.040 0.000 0.937 68 F CB 0.686 39.713 39.000 0.045 0.000 1.282 68 F HN -0.295 nan 8.300 nan 0.000 0.460 69 P HA 0.180 nan 4.420 nan 0.000 0.270 69 P C -2.724 174.688 177.300 0.186 0.000 1.223 69 P CA -1.213 61.968 63.100 0.135 0.000 0.785 69 P CB -0.130 31.622 31.700 0.087 0.000 0.923 70 P HA 0.013 nan 4.420 nan 0.000 0.264 70 P C -0.309 177.031 177.300 0.067 0.000 1.183 70 P CA 1.065 64.171 63.100 0.009 0.000 0.763 70 P CB -0.041 31.652 31.700 -0.011 0.000 0.807 71 H N 0.264 119.302 119.070 -0.054 0.000 3.042 71 H HA 0.308 4.879 4.556 0.025 0.000 0.346 71 H C -0.395 174.968 175.328 0.059 0.000 1.294 71 H CA -1.053 54.947 56.048 -0.081 0.000 1.141 71 H CB 0.452 30.066 29.762 -0.247 0.000 1.872 71 H HN 0.154 nan 8.280 nan 0.000 0.541 72 N N 0.204 118.949 118.700 0.075 0.000 2.699 72 N HA -0.172 4.582 4.740 0.024 0.000 0.256 72 N C -0.665 174.887 175.510 0.070 0.000 0.993 72 N CA 0.674 53.791 53.050 0.111 0.000 0.759 72 N CB -1.224 37.404 38.487 0.235 0.000 0.906 72 N HN 0.498 nan 8.380 nan 0.000 0.541 73 L N 0.349 121.600 121.223 0.047 0.000 2.416 73 L HA 0.246 4.601 4.340 0.024 0.000 0.272 73 L C 1.182 178.081 176.870 0.050 0.000 1.161 73 L CA -0.530 54.336 54.840 0.043 0.000 0.845 73 L CB 0.417 42.491 42.059 0.025 0.000 1.119 73 L HN 0.165 nan 8.230 nan 0.000 0.464 74 I N 2.997 123.597 120.570 0.050 0.000 2.752 74 I HA -0.048 4.136 4.170 0.024 0.000 0.289 74 I C 1.366 177.502 176.117 0.031 0.000 1.197 74 I CA 1.191 62.520 61.300 0.048 0.000 1.432 74 I CB 0.163 38.191 38.000 0.047 0.000 1.359 74 I HN 0.963 nan 8.210 nan 0.000 0.571 75 G N 3.429 112.242 108.800 0.022 0.000 2.179 75 G HA2 -0.256 3.719 3.960 0.024 0.000 0.260 75 G HA3 -0.256 3.719 3.960 0.024 0.000 0.260 75 G C 0.293 175.196 174.900 0.005 0.000 0.977 75 G CA 0.285 45.387 45.100 0.004 0.000 0.641 75 G HN 0.826 nan 8.290 nan 0.000 0.533 76 T N -1.731 112.833 114.554 0.018 0.000 2.934 76 T HA 0.656 5.021 4.350 0.024 0.000 0.283 76 T C 1.690 176.403 174.700 0.022 0.000 1.005 76 T CA 0.775 62.885 62.100 0.018 0.000 1.041 76 T CB 1.620 70.501 68.868 0.022 0.000 1.042 76 T HN 1.062 nan 8.240 nan 0.000 0.505 77 S N 0.350 116.061 115.700 0.018 0.000 2.507 77 S HA 0.049 4.534 4.470 0.024 0.000 0.235 77 S C 2.219 176.845 174.600 0.043 0.000 0.988 77 S CA 0.545 58.759 58.200 0.022 0.000 0.944 77 S CB -1.122 62.086 63.200 0.014 0.000 0.762 77 S HN 1.044 nan 8.310 nan 0.000 0.526 78 G N 1.893 110.719 108.800 0.043 0.000 2.448 78 G HA2 -0.133 3.842 3.960 0.024 0.000 0.219 78 G HA3 -0.133 3.842 3.960 0.024 0.000 0.219 78 G C 1.645 176.604 174.900 0.099 0.000 1.127 78 G CA 0.175 45.307 45.100 0.052 0.000 0.766 78 G HN 0.561 nan 8.290 nan 0.000 0.552 79 R N 0.120 120.691 120.500 0.119 0.000 2.310 79 R HA 0.086 4.441 4.340 0.024 0.000 0.202 79 R C -0.148 176.286 176.300 0.223 0.000 0.933 79 R CA -0.331 55.886 56.100 0.195 0.000 1.054 79 R CB 0.033 30.460 30.300 0.211 0.000 0.985 79 R HN 0.195 nan 8.270 nan 0.000 0.489 80 N N 1.629 120.411 118.700 0.137 0.000 2.492 80 N HA 0.038 4.792 4.740 0.024 0.000 0.262 80 N C -0.127 175.474 175.510 0.152 0.000 1.202 80 N CA 0.278 53.395 53.050 0.112 0.000 0.926 80 N CB 0.671 39.191 38.487 0.056 0.000 1.078 80 N HN 0.030 nan 8.380 nan 0.000 0.454 81 L N 2.156 123.469 121.223 0.149 0.000 2.453 81 L HA 0.055 4.409 4.340 0.024 0.000 0.272 81 L C 0.391 177.385 176.870 0.206 0.000 1.182 81 L CA -0.137 54.815 54.840 0.186 0.000 0.858 81 L CB 0.038 42.173 42.059 0.128 0.000 1.120 81 L HN 0.472 nan 8.230 nan 0.000 0.474 82 Y N 2.916 123.293 120.300 0.129 0.000 2.319 82 Y HA 0.465 5.012 4.550 -0.005 0.000 0.328 82 Y C 0.925 176.956 175.900 0.217 0.000 1.133 82 Y CA 0.923 59.075 58.100 0.088 0.000 1.265 82 Y CB 0.973 39.347 38.460 -0.143 0.000 1.218 82 Y HN 0.796 nan 8.280 nan 0.000 0.508 83 G N 4.807 113.401 108.800 -0.343 0.000 2.539 83 G HA2 -0.428 3.546 3.960 0.024 0.000 0.256 83 G HA3 -0.428 3.546 3.960 0.024 0.000 0.256 83 G C 0.434 175.356 174.900 0.037 0.000 1.233 83 G CA 0.438 45.442 45.100 -0.160 0.000 0.936 83 G HN 0.816 nan 8.290 nan 0.000 0.571 84 D N -0.599 119.857 120.400 0.094 0.000 2.263 84 D HA 0.037 4.691 4.640 0.024 0.000 0.208 84 D C 2.492 178.903 176.300 0.186 0.000 0.971 84 D CA 1.549 55.618 54.000 0.116 0.000 0.867 84 D CB -0.070 40.791 40.800 0.102 0.000 0.929 84 D HN 0.448 nan 8.370 nan 0.000 0.492 85 L N -0.036 121.321 121.223 0.223 0.000 2.079 85 L HA 0.050 4.404 4.340 0.024 0.000 0.210 85 L C 2.244 179.305 176.870 0.318 0.000 1.081 85 L CA 2.114 57.134 54.840 0.301 0.000 0.752 85 L CB -0.954 41.306 42.059 0.334 0.000 0.896 85 L HN 0.167 nan 8.230 nan 0.000 0.433 86 G N -0.444 108.487 108.800 0.219 0.000 2.408 86 G HA2 -0.195 3.779 3.960 0.024 0.000 0.217 86 G HA3 -0.195 3.779 3.960 0.024 0.000 0.217 86 G C 1.478 176.464 174.900 0.143 0.000 1.150 86 G CA 0.834 46.024 45.100 0.151 0.000 0.776 86 G HN 0.355 nan 8.290 nan 0.000 0.542 87 I N 0.343 120.994 120.570 0.134 0.000 2.252 87 I HA -0.048 4.136 4.170 0.024 0.000 0.245 87 I C 2.392 178.583 176.117 0.124 0.000 1.102 87 I CA 0.580 61.938 61.300 0.096 0.000 1.385 87 I CB -1.276 36.775 38.000 0.085 0.000 1.064 87 I HN 0.218 nan 8.210 nan 0.000 0.414 88 F N 1.340 121.344 119.950 0.091 0.000 2.126 88 F HA -0.312 4.229 4.527 0.023 0.000 0.299 88 F C 2.715 178.571 175.800 0.093 0.000 1.096 88 F CA 1.622 59.696 58.000 0.122 0.000 1.255 88 F CB -0.709 38.389 39.000 0.164 0.000 0.997 88 F HN 0.026 nan 8.300 nan 0.000 0.479 89 Y N 1.069 121.327 120.300 -0.070 0.000 2.293 89 Y HA -0.185 4.380 4.550 0.024 0.000 0.291 89 Y C 2.498 178.240 175.900 -0.264 0.000 1.137 89 Y CA 1.738 59.690 58.100 -0.248 0.000 1.202 89 Y CB -0.512 37.785 38.460 -0.272 0.000 0.990 89 Y HN 0.144 nan 8.280 nan 0.000 0.537 90 Q N 0.292 119.995 119.800 -0.161 0.000 2.050 90 Q HA -0.220 4.134 4.340 0.024 0.000 0.202 90 Q C 1.986 177.773 176.000 -0.354 0.000 0.980 90 Q CA 2.145 57.814 55.803 -0.222 0.000 0.840 90 Q CB -0.190 28.482 28.738 -0.110 0.000 0.898 90 Q HN 0.674 nan 8.270 nan 0.000 0.424 91 E N -0.761 119.192 120.200 -0.412 0.000 2.112 91 E HA -0.089 4.275 4.350 0.024 0.000 0.190 91 E C 1.106 177.162 176.600 -0.906 0.000 0.979 91 E CA 0.705 56.735 56.400 -0.617 0.000 0.814 91 E CB 0.177 29.503 29.700 -0.623 0.000 0.762 91 E HN 0.435 nan 8.360 nan 0.000 0.460 92 H N -1.605 117.058 119.070 -0.680 0.000 2.916 92 H HA 0.211 4.781 4.556 0.023 0.000 0.262 92 H C 1.576 176.482 175.328 -0.703 0.000 1.178 92 H CA 0.411 56.004 56.048 -0.759 0.000 1.090 92 H CB 0.937 29.922 29.762 -1.294 0.000 1.657 92 H HN 0.169 nan 8.280 nan 0.000 0.601 93 G N 1.104 109.469 108.800 -0.725 0.000 2.470 93 G HA2 -0.244 3.730 3.960 0.024 0.000 0.220 93 G HA3 -0.244 3.730 3.960 0.024 0.000 0.220 93 G C 1.732 176.343 174.900 -0.482 0.000 1.121 93 G CA 1.184 45.744 45.100 -0.900 0.000 0.766 93 G HN 0.423 nan 8.290 nan 0.000 0.553 94 S N -0.446 115.031 115.700 -0.372 0.000 2.528 94 S HA 0.047 4.532 4.470 0.024 0.000 0.219 94 S C 0.781 175.288 174.600 -0.156 0.000 0.985 94 S CA -0.072 57.990 58.200 -0.230 0.000 0.914 94 S CB 0.035 63.115 63.200 -0.200 0.000 0.776 94 S HN 0.331 nan 8.310 nan 0.000 0.526 95 D N 2.505 122.829 120.400 -0.128 0.000 2.472 95 D HA 0.019 4.674 4.640 0.024 0.000 0.237 95 D C 1.307 177.557 176.300 -0.083 0.000 1.141 95 D CA 0.743 54.731 54.000 -0.019 0.000 0.875 95 D CB 1.341 42.232 40.800 0.153 0.000 1.192 95 D HN 0.391 nan 8.370 nan 0.000 0.450 96 S N 3.661 119.330 115.700 -0.052 0.000 2.442 96 S HA -0.132 4.352 4.470 0.024 0.000 0.236 96 S C 1.519 176.022 174.600 -0.160 0.000 1.007 96 S CA 0.651 58.786 58.200 -0.109 0.000 0.965 96 S CB 0.048 63.244 63.200 -0.006 0.000 0.773 96 S HN 0.524 nan 8.310 nan 0.000 0.504 97 R N 0.277 120.779 120.500 0.003 0.000 2.317 97 R HA 0.330 4.685 4.340 0.024 0.000 0.208 97 R C -0.667 175.700 176.300 0.112 0.000 0.914 97 R CA 0.005 56.218 56.100 0.188 0.000 1.060 97 R CB 0.493 30.890 30.300 0.162 0.000 1.015 97 R HN 0.274 nan 8.270 nan 0.000 0.498 98 V N 1.418 121.256 119.914 -0.126 0.000 2.459 98 V HA 0.392 4.526 4.120 0.024 0.000 0.295 98 V C -0.708 175.236 176.094 -0.249 0.000 1.029 98 V CA -0.600 61.692 62.300 -0.012 0.000 0.874 98 V CB 1.393 33.277 31.823 0.102 0.000 0.985 98 V HN -0.049 nan 8.190 nan 0.000 0.438 99 F N 2.681 122.679 119.950 0.079 0.000 2.563 99 F HA 0.549 5.090 4.527 0.023 0.000 0.316 99 F C -0.429 175.635 175.800 0.440 0.000 1.076 99 F CA -0.742 57.346 58.000 0.148 0.000 0.921 99 F CB 1.942 40.867 39.000 -0.124 0.000 1.209 99 F HN 0.513 nan 8.300 nan 0.000 0.462 100 W N 5.615 127.173 121.300 0.431 0.000 2.411 100 W HA 0.633 5.306 4.660 0.021 0.000 0.317 100 W C -1.965 174.707 176.519 0.255 0.000 1.030 100 W CA -1.149 56.389 57.345 0.320 0.000 1.239 100 W CB 1.645 31.226 29.460 0.202 0.000 1.304 100 W HN 0.432 nan 8.180 nan 0.000 0.437 101 M N 5.565 125.156 119.600 -0.014 0.000 2.190 101 M HA 0.142 4.636 4.480 0.024 0.000 0.312 101 M C -0.577 175.651 176.300 -0.119 0.000 0.990 101 M CA -0.513 54.808 55.300 0.035 0.000 0.927 101 M CB 1.767 34.389 32.600 0.037 0.000 1.571 101 M HN 0.195 nan 8.290 nan 0.000 0.427 102 D N 4.459 124.895 120.400 0.061 0.000 2.350 102 D HA 0.303 4.958 4.640 0.024 0.000 0.249 102 D C -0.375 175.912 176.300 -0.021 0.000 1.119 102 D CA 0.231 54.259 54.000 0.046 0.000 0.886 102 D CB 1.058 41.943 40.800 0.142 0.000 1.195 102 D HN 0.489 nan 8.370 nan 0.000 0.437 103 K N 0.263 120.626 120.400 -0.060 0.000 2.435 103 K HA 0.598 4.933 4.320 0.024 0.000 0.251 103 K C -0.008 176.544 176.600 -0.080 0.000 0.954 103 K CA -0.867 55.383 56.287 -0.062 0.000 0.820 103 K CB 2.468 34.935 32.500 -0.055 0.000 1.292 103 K HN 0.064 nan 8.250 nan 0.000 0.436 104 R N -0.061 120.409 120.500 -0.051 0.000 2.369 104 R HA 0.183 4.537 4.340 0.024 0.000 0.210 104 R C 0.250 176.703 176.300 0.254 0.000 0.881 104 R CA -0.052 56.087 56.100 0.063 0.000 1.031 104 R CB 0.422 30.730 30.300 0.014 0.000 1.184 104 R HN 0.636 nan 8.270 nan 0.000 0.581 105 H N -1.584 117.526 119.070 0.068 0.000 2.530 105 H HA 0.122 4.692 4.556 0.023 0.000 0.342 105 H C 0.361 175.679 175.328 -0.017 0.000 1.312 105 H CA -0.924 55.120 56.048 -0.006 0.000 1.376 105 H CB 0.903 30.695 29.762 0.050 0.000 1.692 105 H HN -0.101 nan 8.280 nan 0.000 0.622 106 Y N -0.102 120.378 120.300 0.300 0.000 2.163 106 Y HA -0.144 4.420 4.550 0.023 0.000 0.288 106 Y C 1.810 177.796 175.900 0.142 0.000 1.136 106 Y CA 0.692 58.859 58.100 0.112 0.000 1.147 106 Y CB -0.361 37.985 38.460 -0.190 0.000 0.987 106 Y HN 0.311 nan 8.280 nan 0.000 0.509 107 S N 0.446 116.392 115.700 0.410 0.000 2.549 107 S HA 0.305 4.790 4.470 0.024 0.000 0.283 107 S C 1.358 176.071 174.600 0.189 0.000 1.320 107 S CA -0.031 58.370 58.200 0.335 0.000 1.058 107 S CB 0.879 64.311 63.200 0.387 0.000 0.882 107 S HN 0.393 nan 8.310 nan 0.000 0.498 108 A N 4.607 127.464 122.820 0.062 0.000 2.121 108 A HA 0.122 4.456 4.320 0.024 0.000 0.218 108 A C 1.288 178.723 177.584 -0.249 0.000 1.154 108 A CA 0.902 52.847 52.037 -0.153 0.000 0.679 108 A CB -0.533 18.273 19.000 -0.322 0.000 0.795 108 A HN 0.855 nan 8.150 nan 0.000 0.458 109 F N -0.464 119.479 119.950 -0.011 0.000 2.619 109 F HA 0.165 4.707 4.527 0.025 0.000 0.293 109 F C 1.543 177.352 175.800 0.014 0.000 1.119 109 F CA 0.602 58.588 58.000 -0.024 0.000 1.445 109 F CB 0.062 39.054 39.000 -0.013 0.000 1.119 109 F HN 0.070 nan 8.300 nan 0.000 0.573 110 S N 0.115 115.955 115.700 0.233 0.000 2.430 110 S HA 0.396 4.880 4.470 0.024 0.000 0.282 110 S C 1.026 175.667 174.600 0.068 0.000 1.186 110 S CA 0.441 58.761 58.200 0.200 0.000 1.060 110 S CB -0.302 63.102 63.200 0.341 0.000 0.966 110 S HN 0.717 nan 8.310 nan 0.000 0.501 111 G N 3.649 112.474 108.800 0.042 0.000 2.153 111 G HA2 -0.254 3.720 3.960 0.024 0.000 0.252 111 G HA3 -0.254 3.720 3.960 0.024 0.000 0.252 111 G C 0.252 175.142 174.900 -0.017 0.000 0.994 111 G CA 0.665 45.752 45.100 -0.021 0.000 0.698 111 G HN 1.229 nan 8.290 nan 0.000 0.521 112 T N -3.064 111.494 114.554 0.006 0.000 2.919 112 T HA 0.606 4.970 4.350 0.024 0.000 0.282 112 T C 0.458 175.157 174.700 -0.000 0.000 1.020 112 T CA 0.321 62.414 62.100 -0.012 0.000 0.994 112 T CB 1.973 70.807 68.868 -0.056 0.000 1.180 112 T HN 0.290 nan 8.240 nan 0.000 0.566 113 D N 0.070 120.460 120.400 -0.016 0.000 2.525 113 D HA 0.084 4.738 4.640 0.024 0.000 0.229 113 D C 1.415 177.666 176.300 -0.082 0.000 1.202 113 D CA -0.477 53.514 54.000 -0.015 0.000 0.828 113 D CB -0.024 40.783 40.800 0.011 0.000 1.008 113 D HN 0.298 nan 8.370 nan 0.000 0.493 114 L N 1.114 122.240 121.223 -0.161 0.000 1.989 114 L HA -0.129 4.226 4.340 0.024 0.000 0.211 114 L C 1.714 178.434 176.870 -0.250 0.000 1.071 114 L CA 2.010 56.613 54.840 -0.396 0.000 0.749 114 L CB -0.784 40.843 42.059 -0.720 0.000 0.890 114 L HN -0.018 nan 8.230 nan 0.000 0.431 115 D N -0.671 119.777 120.400 0.080 0.000 2.104 115 D HA -0.235 4.420 4.640 0.024 0.000 0.194 115 D C 2.186 178.530 176.300 0.074 0.000 0.994 115 D CA 1.924 56.051 54.000 0.212 0.000 0.830 115 D CB -0.180 40.774 40.800 0.256 0.000 0.959 115 D HN 0.493 nan 8.370 nan 0.000 0.452 116 I N 0.075 120.659 120.570 0.024 0.000 2.163 116 I HA -0.272 3.912 4.170 0.024 0.000 0.243 116 I C 2.528 178.626 176.117 -0.031 0.000 1.085 116 I CA 0.998 62.300 61.300 0.004 0.000 1.347 116 I CB -0.243 37.762 38.000 0.008 0.000 1.044 116 I HN 0.029 nan 8.210 nan 0.000 0.408 117 R N 0.630 121.073 120.500 -0.094 0.000 2.096 117 R HA -0.081 4.274 4.340 0.024 0.000 0.235 117 R C 2.259 178.463 176.300 -0.160 0.000 1.127 117 R CA 1.254 57.273 56.100 -0.135 0.000 0.968 117 R CB -0.827 29.342 30.300 -0.218 0.000 0.861 117 R HN 0.414 nan 8.270 nan 0.000 0.440 118 L N 0.441 121.544 121.223 -0.201 0.000 2.056 118 L HA -0.120 4.235 4.340 0.024 0.000 0.207 118 L C 2.696 179.578 176.870 0.020 0.000 1.078 118 L CA 1.157 55.929 54.840 -0.113 0.000 0.749 118 L CB -0.390 41.612 42.059 -0.095 0.000 0.901 118 L HN 0.063 nan 8.230 nan 0.000 0.433 119 R N 0.375 120.903 120.500 0.046 0.000 2.096 119 R HA -0.145 4.210 4.340 0.024 0.000 0.235 119 R C 2.039 178.344 176.300 0.009 0.000 1.127 119 R CA 1.152 57.273 56.100 0.034 0.000 0.968 119 R CB -0.451 29.864 30.300 0.025 0.000 0.861 119 R HN 0.513 nan 8.270 nan 0.000 0.440 120 E N 0.321 120.517 120.200 -0.006 0.000 2.118 120 E HA -0.171 4.194 4.350 0.024 0.000 0.195 120 E C 1.706 178.304 176.600 -0.004 0.000 0.992 120 E CA 1.141 57.541 56.400 -0.001 0.000 0.804 120 E CB -0.030 29.671 29.700 0.001 0.000 0.741 120 E HN 0.228 nan 8.360 nan 0.000 0.458 121 R N -0.033 120.440 120.500 -0.045 0.000 2.317 121 R HA 0.152 4.506 4.340 0.024 0.000 0.208 121 R C -0.187 176.137 176.300 0.040 0.000 0.914 121 R CA -0.147 55.923 56.100 -0.051 0.000 1.060 121 R CB 0.461 30.551 30.300 -0.351 0.000 1.015 121 R HN -0.063 nan 8.270 nan 0.000 0.498 122 R N -0.196 120.328 120.500 0.039 0.000 3.416 122 R HA -0.134 4.221 4.340 0.024 0.000 0.263 122 R C -0.846 175.510 176.300 0.094 0.000 1.053 122 R CA 0.387 56.520 56.100 0.055 0.000 0.705 122 R CB -2.883 27.446 30.300 0.049 0.000 1.124 122 R HN 0.042 nan 8.270 nan 0.000 0.444 123 V N 1.283 121.272 119.914 0.125 0.000 2.555 123 V HA 0.078 4.213 4.120 0.024 0.000 0.286 123 V C 1.731 177.962 176.094 0.229 0.000 1.044 123 V CA 0.898 63.311 62.300 0.188 0.000 1.026 123 V CB 1.718 33.654 31.823 0.187 0.000 0.981 123 V HN 0.553 nan 8.190 nan 0.000 0.480 124 S N 2.040 117.849 115.700 0.181 0.000 2.505 124 S HA 0.156 4.640 4.470 0.024 0.000 0.216 124 S C 0.618 175.354 174.600 0.227 0.000 1.018 124 S CA -0.184 58.100 58.200 0.141 0.000 0.911 124 S CB 0.467 63.695 63.200 0.046 0.000 0.818 124 S HN 0.643 nan 8.310 nan 0.000 0.497 125 T N 2.853 117.534 114.554 0.211 0.000 2.841 125 T HA 0.639 5.004 4.350 0.024 0.000 0.285 125 T C -0.685 174.074 174.700 0.100 0.000 0.991 125 T CA -0.602 61.588 62.100 0.150 0.000 0.966 125 T CB 1.860 70.779 68.868 0.085 0.000 0.962 125 T HN 0.381 nan 8.240 nan 0.000 0.438 126 V N 1.564 121.503 119.914 0.041 0.000 2.581 126 V HA 0.755 4.889 4.120 0.024 0.000 0.303 126 V C -0.540 175.529 176.094 -0.042 0.000 1.041 126 V CA -1.004 61.269 62.300 -0.046 0.000 0.907 126 V CB 1.204 32.933 31.823 -0.156 0.000 0.994 126 V HN 0.846 nan 8.190 nan 0.000 0.442 127 I N 5.154 125.694 120.570 -0.050 0.000 2.355 127 I HA 0.450 4.635 4.170 0.024 0.000 0.288 127 I C -0.429 175.630 176.117 -0.098 0.000 0.999 127 I CA -0.375 60.886 61.300 -0.066 0.000 1.163 127 I CB 1.538 39.510 38.000 -0.046 0.000 1.316 127 I HN 0.461 nan 8.210 nan 0.000 0.454 128 L N 6.479 127.626 121.223 -0.126 0.000 2.295 128 L HA 0.644 4.998 4.340 0.024 0.000 0.285 128 L C 0.177 176.972 176.870 -0.125 0.000 1.035 128 L CA -0.388 54.366 54.840 -0.143 0.000 0.806 128 L CB 1.615 43.556 42.059 -0.196 0.000 1.214 128 L HN 0.633 nan 8.230 nan 0.000 0.426 129 T N -0.749 113.736 114.554 -0.115 0.000 2.896 129 T HA 0.918 5.282 4.350 0.024 0.000 0.297 129 T C -0.052 174.600 174.700 -0.080 0.000 1.108 129 T CA -0.124 61.915 62.100 -0.101 0.000 1.004 129 T CB 2.449 71.237 68.868 -0.134 0.000 1.159 129 T HN 1.067 nan 8.240 nan 0.000 0.499 130 G N -0.079 108.687 108.800 -0.056 0.000 2.342 130 G HA2 0.394 4.368 3.960 0.024 0.000 0.220 130 G HA3 0.394 4.368 3.960 0.024 0.000 0.220 130 G C -0.833 174.096 174.900 0.049 0.000 1.243 130 G CA 0.112 45.217 45.100 0.008 0.000 1.083 130 G HN 2.135 nan 8.290 nan 0.000 0.500 131 V N -2.575 117.344 119.914 0.009 0.000 3.078 131 V HA 0.905 5.040 4.120 0.024 0.000 0.311 131 V C -0.186 175.805 176.094 -0.172 0.000 1.138 131 V CA -1.231 61.045 62.300 -0.040 0.000 1.007 131 V CB 1.706 33.508 31.823 -0.034 0.000 1.045 131 V HN 1.071 nan 8.190 nan 0.000 0.432 132 L N 2.159 123.316 121.223 -0.110 0.000 2.357 132 L HA 0.534 4.889 4.340 0.024 0.000 0.273 132 L C 1.849 178.780 176.870 0.101 0.000 1.080 132 L CA 0.535 55.384 54.840 0.015 0.000 0.803 132 L CB 1.481 43.565 42.059 0.040 0.000 1.174 132 L HN 0.946 nan 8.230 nan 0.000 0.443 133 T N -0.555 114.111 114.554 0.187 0.000 2.699 133 T HA -0.190 4.175 4.350 0.024 0.000 0.268 133 T C 1.018 175.872 174.700 0.255 0.000 1.036 133 T CA 1.898 64.158 62.100 0.267 0.000 1.147 133 T CB -0.246 68.825 68.868 0.338 0.000 0.862 133 T HN 0.821 nan 8.240 nan 0.000 0.446 134 D N 0.076 120.598 120.400 0.204 0.000 2.339 134 D HA 0.144 4.798 4.640 0.024 0.000 0.217 134 D C 0.726 177.082 176.300 0.094 0.000 1.050 134 D CA 0.014 54.110 54.000 0.160 0.000 0.856 134 D CB 0.076 40.971 40.800 0.158 0.000 0.922 134 D HN 0.387 nan 8.370 nan 0.000 0.518 138 L N 0.907 122.364 121.223 0.390 0.000 2.017 138 L HA -0.067 4.287 4.340 0.024 0.000 0.208 138 L C 2.291 179.409 176.870 0.413 0.000 1.073 138 L CA 2.676 57.820 54.840 0.506 0.000 0.745 138 L CB -0.900 41.378 42.059 0.364 0.000 0.894 138 L HN 0.516 nan 8.230 nan 0.000 0.432 139 H N -1.439 117.744 119.070 0.190 0.000 2.352 139 H HA -0.144 4.428 4.556 0.025 0.000 0.299 139 H C 1.917 177.372 175.328 0.211 0.000 1.097 139 H CA 1.655 57.819 56.048 0.193 0.000 1.311 139 H CB -0.054 29.845 29.762 0.228 0.000 1.377 139 H HN 0.417 nan 8.280 nan 0.000 0.504 140 T N 0.650 115.399 114.554 0.326 0.000 2.746 140 T HA -0.119 4.245 4.350 0.024 0.000 0.267 140 T C 2.338 177.192 174.700 0.257 0.000 1.039 140 T CA 0.981 63.257 62.100 0.295 0.000 1.142 140 T CB -0.362 68.595 68.868 0.148 0.000 0.866 140 T HN 0.428 nan 8.240 nan 0.000 0.444 141 A N 1.038 123.953 122.820 0.159 0.000 1.902 141 A HA -0.020 4.315 4.320 0.024 0.000 0.217 141 A C 2.287 179.973 177.584 0.170 0.000 1.181 141 A CA 1.223 53.312 52.037 0.086 0.000 0.623 141 A CB -0.767 18.192 19.000 -0.067 0.000 0.818 141 A HN 0.514 nan 8.150 nan 0.000 0.443 142 I N -0.392 120.300 120.570 0.204 0.000 2.202 142 I HA -0.218 3.966 4.170 0.024 0.000 0.242 142 I C 1.994 178.192 176.117 0.136 0.000 1.091 142 I CA 1.434 62.842 61.300 0.180 0.000 1.368 142 I CB -0.397 37.682 38.000 0.131 0.000 1.058 142 I HN 0.218 nan 8.210 nan 0.000 0.410 143 D N 0.996 121.444 120.400 0.080 0.000 2.123 143 D HA -0.178 4.476 4.640 0.024 0.000 0.196 143 D C 2.248 178.367 176.300 -0.302 0.000 0.992 143 D CA 1.652 55.602 54.000 -0.083 0.000 0.833 143 D CB -0.176 40.607 40.800 -0.029 0.000 0.954 143 D HN 0.344 nan 8.370 nan 0.000 0.455 144 A N -0.085 122.599 122.820 -0.228 0.000 1.902 144 A HA -0.232 4.102 4.320 0.024 0.000 0.217 144 A C 2.218 179.838 177.584 0.059 0.000 1.181 144 A CA 1.473 53.421 52.037 -0.148 0.000 0.623 144 A CB -1.116 17.926 19.000 0.070 0.000 0.818 144 A HN 0.378 nan 8.150 nan 0.000 0.443 145 Y N 1.405 121.695 120.300 -0.016 0.000 2.128 145 Y HA -0.252 4.312 4.550 0.024 0.000 0.284 145 Y C 2.165 178.041 175.900 -0.039 0.000 1.154 145 Y CA 2.295 60.392 58.100 -0.006 0.000 1.149 145 Y CB -0.263 38.205 38.460 0.012 0.000 0.976 145 Y HN 0.324 nan 8.280 nan 0.000 0.505 146 N N 0.337 119.038 118.700 0.001 0.000 2.309 146 N HA -0.109 4.646 4.740 0.024 0.000 0.182 146 N C 1.425 176.828 175.510 -0.179 0.000 1.018 146 N CA 1.300 54.291 53.050 -0.098 0.000 0.876 146 N CB -0.300 38.189 38.487 0.003 0.000 0.972 146 N HN 0.430 nan 8.380 nan 0.000 0.434 147 L N -0.399 120.714 121.223 -0.183 0.000 2.612 147 L HA 0.180 4.534 4.340 0.024 0.000 0.230 147 L C 1.068 177.746 176.870 -0.320 0.000 1.140 147 L CA 0.055 54.772 54.840 -0.205 0.000 0.896 147 L CB -0.263 41.701 42.059 -0.158 0.000 1.065 147 L HN 0.151 nan 8.230 nan 0.000 0.447 148 G N -1.014 107.603 108.800 -0.306 0.000 2.143 148 G HA2 -0.326 3.648 3.960 0.024 0.000 0.248 148 G HA3 -0.326 3.648 3.960 0.024 0.000 0.248 148 G C -0.044 174.655 174.900 -0.334 0.000 0.991 148 G CA -0.309 44.584 45.100 -0.345 0.000 0.689 148 G HN 0.293 nan 8.290 nan 0.000 0.522 149 Y N 1.010 121.228 120.300 -0.136 0.000 2.309 149 Y HA 0.409 4.974 4.550 0.025 0.000 0.327 149 Y C 0.973 176.846 175.900 -0.046 0.000 1.172 149 Y CA -0.549 57.508 58.100 -0.070 0.000 1.280 149 Y CB 0.670 39.107 38.460 -0.037 0.000 1.234 149 Y HN 0.065 nan 8.280 nan 0.000 0.512 150 D N 2.943 123.421 120.400 0.129 0.000 2.382 150 D HA 0.250 4.904 4.640 0.024 0.000 0.245 150 D C -0.458 175.900 176.300 0.097 0.000 1.120 150 D CA 0.441 54.493 54.000 0.086 0.000 0.890 150 D CB 0.836 41.670 40.800 0.057 0.000 1.201 150 D HN 0.349 nan 8.370 nan 0.000 0.433 151 I N 1.654 122.259 120.570 0.058 0.000 2.465 151 I HA 0.227 4.412 4.170 0.024 0.000 0.291 151 I C 0.210 176.310 176.117 -0.029 0.000 1.014 151 I CA -0.623 60.684 61.300 0.012 0.000 1.093 151 I CB 1.751 39.752 38.000 0.002 0.000 1.267 151 I HN 0.050 nan 8.210 nan 0.000 0.431 152 E N 6.268 126.434 120.200 -0.057 0.000 2.199 152 E HA 0.557 4.921 4.350 0.024 0.000 0.269 152 E C -1.170 175.358 176.600 -0.119 0.000 0.899 152 E CA -0.811 55.545 56.400 -0.073 0.000 0.772 152 E CB 2.809 32.479 29.700 -0.051 0.000 1.155 152 E HN 0.309 nan 8.360 nan 0.000 0.408 153 I N 2.797 123.293 120.570 -0.124 0.000 2.389 153 I HA 0.181 4.366 4.170 0.024 0.000 0.288 153 I C -0.099 175.974 176.117 -0.072 0.000 0.999 153 I CA -0.864 60.350 61.300 -0.143 0.000 1.129 153 I CB 1.517 39.418 38.000 -0.165 0.000 1.288 153 I HN 0.300 nan 8.210 nan 0.000 0.444 154 V N 7.370 127.245 119.914 -0.065 0.000 2.352 154 V HA 0.075 4.209 4.120 0.024 0.000 0.253 154 V C 1.635 177.728 176.094 -0.001 0.000 1.083 154 V CA -0.294 61.983 62.300 -0.039 0.000 0.993 154 V CB 0.288 32.078 31.823 -0.054 0.000 1.111 154 V HN 0.791 nan 8.190 nan 0.000 0.490 155 K N 6.444 126.855 120.400 0.018 0.000 2.044 155 K HA -0.117 4.218 4.320 0.024 0.000 0.210 155 K C -0.506 176.150 176.600 0.093 0.000 1.049 155 K CA 1.739 58.066 56.287 0.067 0.000 0.927 155 K CB -0.429 32.103 32.500 0.053 0.000 0.713 155 K HN 0.583 nan 8.250 nan 0.000 0.443 156 P HA 0.024 nan 4.420 nan 0.000 0.245 156 P C -0.279 177.027 177.300 0.010 0.000 1.212 156 P CA 0.797 63.919 63.100 0.037 0.000 0.774 156 P CB 0.412 32.123 31.700 0.018 0.000 0.999 157 A N -0.147 122.672 122.820 -0.002 0.000 2.594 157 A HA 0.430 4.765 4.320 0.024 0.000 0.287 157 A C 0.486 178.052 177.584 -0.030 0.000 1.227 157 A CA -0.227 51.777 52.037 -0.054 0.000 0.952 157 A CB -0.016 18.927 19.000 -0.095 0.000 1.161 157 A HN 0.094 nan 8.150 nan 0.000 0.524 158 V N -3.981 115.969 119.914 0.060 0.000 2.914 158 V HA 1.005 5.139 4.120 0.024 0.000 0.314 158 V C -0.381 175.820 176.094 0.178 0.000 1.084 158 V CA -0.513 61.862 62.300 0.125 0.000 0.963 158 V CB 1.243 33.172 31.823 0.176 0.000 1.025 158 V HN 1.003 nan 8.190 nan 0.000 0.432 159 A N 1.952 124.860 122.820 0.147 0.000 2.594 159 A HA 0.942 5.277 4.320 0.024 0.000 0.295 159 A C -0.642 176.987 177.584 0.075 0.000 1.071 159 A CA -0.059 51.997 52.037 0.031 0.000 0.685 159 A CB 1.860 20.845 19.000 -0.024 0.000 1.285 159 A HN 1.699 nan 8.150 nan 0.000 0.405 160 S N -0.411 115.292 115.700 0.005 0.000 2.661 160 S HA 0.620 5.105 4.470 0.024 0.000 0.285 160 S C 0.707 175.202 174.600 -0.175 0.000 1.138 160 S CA -0.518 57.689 58.200 0.012 0.000 0.855 160 S CB 0.950 64.286 63.200 0.227 0.000 1.136 160 S HN 0.616 nan 8.310 nan 0.000 0.484 161 I N 0.960 121.255 120.570 -0.457 0.000 2.315 161 I HA 0.021 4.205 4.170 0.024 0.000 0.248 161 I C 0.200 175.954 176.117 -0.605 0.000 1.117 161 I CA 0.637 61.466 61.300 -0.785 0.000 1.404 161 I CB 0.050 37.112 38.000 -1.564 0.000 1.071 161 I HN 0.425 nan 8.210 nan 0.000 0.419 162 W N 2.379 123.689 121.300 0.016 0.000 2.329 162 W HA 0.293 4.977 4.660 0.040 0.000 0.312 162 W C -1.831 174.716 176.519 0.047 0.000 1.054 162 W CA -2.071 55.286 57.345 0.021 0.000 1.245 162 W CB 0.140 29.610 29.460 0.017 0.000 1.255 162 W HN -0.134 nan 8.180 nan 0.000 0.436 163 P HA -0.271 nan 4.420 nan 0.000 0.216 163 P C 1.431 178.859 177.300 0.214 0.000 1.150 163 P CA 2.241 65.441 63.100 0.168 0.000 0.837 163 P CB 0.182 31.943 31.700 0.102 0.000 0.786 164 E N 0.192 120.507 120.200 0.192 0.000 2.150 164 E HA -0.182 4.183 4.350 0.024 0.000 0.193 164 E C 1.459 178.159 176.600 0.166 0.000 0.985 164 E CA 1.165 57.654 56.400 0.149 0.000 0.814 164 E CB -1.219 28.538 29.700 0.094 0.000 0.752 164 E HN 0.182 nan 8.360 nan 0.000 0.466 165 N N 0.742 119.566 118.700 0.208 0.000 2.216 165 N HA -0.134 4.621 4.740 0.024 0.000 0.183 165 N C 1.728 177.385 175.510 0.246 0.000 1.017 165 N CA 1.391 54.558 53.050 0.196 0.000 0.861 165 N CB -0.724 37.905 38.487 0.237 0.000 0.986 165 N HN 0.426 nan 8.380 nan 0.000 0.428 166 H N 0.956 120.126 119.070 0.167 0.000 2.319 166 H HA -0.005 4.569 4.556 0.030 0.000 0.299 166 H C 1.670 177.039 175.328 0.068 0.000 1.092 166 H CA 1.724 57.842 56.048 0.116 0.000 1.302 166 H CB 0.130 29.953 29.762 0.101 0.000 1.373 166 H HN 0.094 nan 8.280 nan 0.000 0.497 167 Q N -0.483 119.370 119.800 0.089 0.000 2.119 167 Q HA -0.137 4.218 4.340 0.024 0.000 0.201 167 Q C 2.341 178.310 176.000 -0.050 0.000 0.972 167 Q CA 1.302 57.102 55.803 -0.005 0.000 0.847 167 Q CB -0.685 28.095 28.738 0.070 0.000 0.903 167 Q HN 0.551 nan 8.270 nan 0.000 0.433 168 F N 1.390 121.281 119.950 -0.099 0.000 2.095 168 F HA -0.222 4.319 4.527 0.023 0.000 0.298 168 F C 2.147 177.803 175.800 -0.240 0.000 1.104 168 F CA 1.688 59.608 58.000 -0.132 0.000 1.232 168 F CB -0.299 38.631 39.000 -0.116 0.000 0.987 168 F HN 0.047 nan 8.300 nan 0.000 0.475 169 A N 0.939 123.610 122.820 -0.250 0.000 1.877 169 A HA -0.131 4.203 4.320 0.024 0.000 0.216 169 A C 2.302 179.191 177.584 -1.157 0.000 1.186 169 A CA 1.853 53.476 52.037 -0.691 0.000 0.620 169 A CB -1.263 17.495 19.000 -0.404 0.000 0.822 169 A HN 0.528 nan 8.150 nan 0.000 0.443 170 L N -0.700 120.137 121.223 -0.642 0.000 2.042 170 L HA -0.157 4.197 4.340 0.024 0.000 0.210 170 L C 2.847 179.529 176.870 -0.313 0.000 1.076 170 L CA 1.209 55.833 54.840 -0.361 0.000 0.749 170 L CB -0.928 40.988 42.059 -0.237 0.000 0.893 170 L HN 0.501 nan 8.230 nan 0.000 0.432 171 G N -1.391 107.196 108.800 -0.355 0.000 2.422 171 G HA2 -0.332 3.643 3.960 0.024 0.000 0.218 171 G HA3 -0.332 3.643 3.960 0.024 0.000 0.218 171 G C 1.342 176.021 174.900 -0.368 0.000 1.146 171 G CA 1.016 45.934 45.100 -0.304 0.000 0.769 171 G HN 0.406 nan 8.290 nan 0.000 0.547 172 H N -0.180 118.466 119.070 -0.706 0.000 2.321 172 H HA -0.021 4.550 4.556 0.024 0.000 0.300 172 H C 2.274 177.416 175.328 -0.310 0.000 1.087 172 H CA 1.601 57.270 56.048 -0.631 0.000 1.319 172 H CB -0.158 29.071 29.762 -0.888 0.000 1.379 172 H HN 0.289 nan 8.280 nan 0.000 0.501 173 F N 1.074 120.937 119.950 -0.145 0.000 2.095 173 F HA -0.135 4.405 4.527 0.022 0.000 0.298 173 F C 2.654 178.355 175.800 -0.165 0.000 1.104 173 F CA 1.635 59.559 58.000 -0.128 0.000 1.232 173 F CB -0.890 38.066 39.000 -0.075 0.000 0.987 173 F HN 0.195 nan 8.300 nan 0.000 0.475 174 K N 0.038 120.452 120.400 0.023 0.000 2.007 174 K HA -0.127 4.207 4.320 0.024 0.000 0.206 174 K C 1.725 178.270 176.600 -0.092 0.000 1.047 174 K CA 1.545 57.810 56.287 -0.037 0.000 0.937 174 K CB -0.090 32.380 32.500 -0.051 0.000 0.718 174 K HN 0.147 nan 8.250 nan 0.000 0.438 175 N N -0.495 118.115 118.700 -0.151 0.000 2.395 175 N HA -0.029 4.725 4.740 0.024 0.000 0.175 175 N C 1.217 176.601 175.510 -0.210 0.000 1.029 175 N CA 1.102 54.057 53.050 -0.158 0.000 0.897 175 N CB 0.343 38.738 38.487 -0.153 0.000 0.991 175 N HN 0.197 nan 8.380 nan 0.000 0.441 176 T N 0.470 114.817 114.554 -0.346 0.000 3.038 176 T HA 0.292 4.657 4.350 0.024 0.000 0.244 176 T C 1.853 176.266 174.700 -0.478 0.000 1.016 176 T CA 0.048 61.872 62.100 -0.459 0.000 1.098 176 T CB 0.472 68.862 68.868 -0.797 0.000 0.954 176 T HN 0.012 nan 8.240 nan 0.000 0.469 177 L N 0.619 121.590 121.223 -0.420 0.000 2.529 177 L HA 0.329 4.683 4.340 0.024 0.000 0.223 177 L C 1.840 178.690 176.870 -0.034 0.000 1.113 177 L CA 0.342 54.971 54.840 -0.352 0.000 0.861 177 L CB -0.385 41.582 42.059 -0.153 0.000 1.012 177 L HN 0.482 nan 8.230 nan 0.000 0.461 178 G N 1.044 109.817 108.800 -0.045 0.000 2.179 178 G HA2 -0.289 3.685 3.960 0.024 0.000 0.257 178 G HA3 -0.289 3.685 3.960 0.024 0.000 0.257 178 G C 0.422 175.335 174.900 0.021 0.000 1.010 178 G CA 0.207 45.313 45.100 0.009 0.000 0.736 178 G HN 0.514 nan 8.290 nan 0.000 0.513 179 A N -0.361 122.470 122.820 0.018 0.000 2.407 179 A HA 0.596 4.931 4.320 0.024 0.000 0.248 179 A C 0.720 178.291 177.584 -0.023 0.000 1.082 179 A CA 0.591 52.632 52.037 0.006 0.000 0.785 179 A CB 0.458 19.457 19.000 -0.002 0.000 1.020 179 A HN 0.634 nan 8.150 nan 0.000 0.489 180 K N 2.468 122.842 120.400 -0.043 0.000 2.248 180 K HA 0.446 4.781 4.320 0.024 0.000 0.281 180 K C -1.113 175.436 176.600 -0.085 0.000 1.054 180 K CA -0.236 56.004 56.287 -0.079 0.000 0.903 180 K CB 0.264 32.719 32.500 -0.075 0.000 1.077 180 K HN 0.661 nan 8.250 nan 0.000 0.474 181 L N 5.781 126.940 121.223 -0.106 0.000 2.281 181 L HA 0.276 4.631 4.340 0.024 0.000 0.285 181 L C 0.042 176.848 176.870 -0.107 0.000 1.074 181 L CA -0.785 54.005 54.840 -0.084 0.000 0.817 181 L CB 1.046 43.066 42.059 -0.065 0.000 1.168 181 L HN 0.443 nan 8.230 nan 0.000 0.434 182 V N -0.594 119.277 119.914 -0.072 0.000 3.046 182 V HA 0.662 4.797 4.120 0.024 0.000 0.316 182 V C -0.587 175.487 176.094 -0.034 0.000 1.104 182 V CA -0.944 61.320 62.300 -0.060 0.000 1.006 182 V CB 2.059 33.850 31.823 -0.052 0.000 1.058 182 V HN 0.731 nan 8.190 nan 0.000 0.440 183 D N 1.144 121.531 120.400 -0.021 0.000 2.506 183 D HA 0.206 4.860 4.640 0.024 0.000 0.272 183 D C 1.073 177.364 176.300 -0.015 0.000 1.214 183 D CA 0.038 54.033 54.000 -0.008 0.000 1.067 183 D CB 0.328 41.131 40.800 0.006 0.000 1.117 183 D HN 0.738 nan 8.370 nan 0.000 0.578 184 E N -0.201 119.992 120.200 -0.012 0.000 2.333 184 E HA -0.197 4.167 4.350 0.024 0.000 0.198 184 E C 0.074 176.662 176.600 -0.020 0.000 1.007 184 E CA 0.710 57.097 56.400 -0.022 0.000 0.845 184 E CB -0.517 29.172 29.700 -0.019 0.000 0.766 184 E HN 0.380 nan 8.360 nan 0.000 0.507 185 N N 0.997 119.691 118.700 -0.009 0.000 2.270 185 N HA 0.133 4.888 4.740 0.024 0.000 0.198 185 N C 0.454 175.960 175.510 -0.007 0.000 1.117 185 N CA 0.061 53.108 53.050 -0.006 0.000 0.845 185 N CB 0.413 38.903 38.487 0.005 0.000 0.980 185 N HN 0.152 nan 8.380 nan 0.000 0.486 186 L N -0.096 121.118 121.223 -0.015 0.000 3.843 186 L HA -0.248 4.106 4.340 0.024 0.000 0.411 186 L C -0.688 176.177 176.870 -0.007 0.000 1.205 186 L CA 0.451 55.281 54.840 -0.017 0.000 0.945 186 L CB -1.573 40.475 42.059 -0.019 0.000 1.929 186 L HN 0.202 nan 8.230 nan 0.000 0.934 187 N N 0.923 119.623 118.700 0.001 0.000 2.430 187 N HA 0.250 5.005 4.740 0.024 0.000 0.292 187 N C 0.047 175.556 175.510 -0.001 0.000 1.051 187 N CA -0.427 52.634 53.050 0.019 0.000 0.917 187 N CB 1.488 39.999 38.487 0.041 0.000 1.164 187 N HN 0.207 nan 8.380 nan 0.000 0.484 188 E N 1.674 121.868 120.200 -0.010 0.000 2.452 188 E HA 0.039 4.403 4.350 0.024 0.000 0.261 188 E C -0.647 175.852 176.600 -0.169 0.000 0.987 188 E CA -0.045 56.267 56.400 -0.148 0.000 0.926 188 E CB 0.518 30.070 29.700 -0.248 0.000 0.934 188 E HN 0.366 nan 8.360 nan 0.000 0.452 189 L N 5.276 126.345 121.223 -0.257 0.000 2.289 189 L HA 0.392 4.747 4.340 0.024 0.000 0.285 189 L C -0.499 176.174 176.870 -0.328 0.000 1.049 189 L CA -0.515 54.236 54.840 -0.149 0.000 0.804 189 L CB 0.584 42.603 42.059 -0.067 0.000 1.195 189 L HN 0.549 nan 8.230 nan 0.000 0.428 190 F N 0.000 119.955 119.950 0.008 0.000 2.286 190 F HA 0.000 4.542 4.527 0.024 0.000 0.279 190 F CA 0.000 58.004 58.000 0.006 0.000 1.383 190 F CB 0.000 39.003 39.000 0.004 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574