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 3nyu_1_C DATA FIRST_RESID 2 DATA SEQUENCE IEFIDLKNQQ ARIKDKIDAG IQRVLRHGQY ILGPEVTELE DRLADFVGAK DATA SEQUENCE YCISCANGTD ALQIVQMALG VGPGDEVITP GFTYVATAET VALLGAKPVY DATA SEQUENCE VDIDPRTYNL DPQLLEAAIT PRTKAIIPVS LYGQCADFDA INAIASKYGI DATA SEQUENCE PVIEDAAQSF GASYKGKRSC NLSTVACTSF FPSXPLGCYG DGGAIFTNDD DATA SEQUENCE ELATAIRQIA RHGQDRRYHH IRVGVNSRLD TLQAAILLPK LEIFEEEIAL DATA SEQUENCE RQKVAAEYDL SLKQVGIGTP FIEVNNISVY AQYTVRMDNR ESVQASLKAA DATA SEQUENCE GVPTAVHYPI PLNKQPAVAD EKAKLPVGDK AATQVMSLPM HPYLDTASIK DATA SEQUENCE IICAALT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.198 176.117 0.136 0.000 1.063 2 I CA 0.000 61.366 61.300 0.110 0.000 1.566 2 I CB 0.000 38.069 38.000 0.114 0.000 1.214 3 E N 4.280 124.574 120.200 0.157 0.000 2.200 3 E HA 0.216 4.565 4.350 -0.001 0.000 0.283 3 E C 0.201 176.951 176.600 0.249 0.000 1.015 3 E CA -0.327 56.160 56.400 0.144 0.000 0.819 3 E CB 1.669 31.371 29.700 0.004 0.000 1.081 3 E HN 0.486 nan 8.360 nan 0.000 0.397 4 F N 3.581 123.606 119.950 0.125 0.000 2.031 4 F HA -0.064 4.462 4.527 -0.001 0.000 0.295 4 F C 0.870 176.826 175.800 0.261 0.000 1.133 4 F CA 1.399 59.502 58.000 0.171 0.000 1.188 4 F CB 0.294 39.369 39.000 0.125 0.000 0.974 4 F HN 0.365 nan 8.300 nan 0.000 0.473 5 I N 0.965 121.654 120.570 0.198 0.000 2.437 5 I HA 0.153 4.322 4.170 -0.001 0.000 0.279 5 I C -0.950 175.128 176.117 -0.065 0.000 1.028 5 I CA -0.698 60.655 61.300 0.088 0.000 1.142 5 I CB 1.064 39.150 38.000 0.143 0.000 1.266 5 I HN 0.027 nan 8.210 nan 0.000 0.461 6 D N 5.287 125.373 120.400 -0.523 0.000 2.382 6 D HA 0.242 4.881 4.640 -0.001 0.000 0.245 6 D C 0.610 176.820 176.300 -0.148 0.000 1.120 6 D CA 0.186 53.933 54.000 -0.422 0.000 0.890 6 D CB 1.123 41.462 40.800 -0.769 0.000 1.201 6 D HN 0.457 nan 8.370 nan 0.000 0.433 7 L N 2.480 123.676 121.223 -0.045 0.000 2.840 7 L HA 0.182 4.522 4.340 -0.001 0.000 0.249 7 L C 2.046 178.937 176.870 0.036 0.000 1.119 7 L CA -0.266 54.600 54.840 0.043 0.000 0.930 7 L CB 0.029 42.126 42.059 0.064 0.000 1.295 7 L HN 0.388 nan 8.230 nan 0.000 0.534 8 K N 0.617 121.008 120.400 -0.015 0.000 2.026 8 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 8 K C 1.714 178.297 176.600 -0.029 0.000 1.048 8 K CA 1.258 57.530 56.287 -0.025 0.000 0.929 8 K CB -0.034 32.445 32.500 -0.036 0.000 0.713 8 K HN 0.254 nan 8.250 nan 0.000 0.439 9 N N 0.996 119.676 118.700 -0.034 0.000 2.166 9 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 9 N C 1.878 177.267 175.510 -0.201 0.000 1.019 9 N CA 1.063 54.056 53.050 -0.095 0.000 0.856 9 N CB -0.021 38.441 38.487 -0.041 0.000 0.993 9 N HN 0.321 nan 8.380 nan 0.000 0.426 10 Q N 1.080 120.831 119.800 -0.083 0.000 2.050 10 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 10 Q C 2.033 178.019 176.000 -0.023 0.000 0.980 10 Q CA 1.274 57.044 55.803 -0.054 0.000 0.840 10 Q CB -0.005 28.853 28.738 0.199 0.000 0.898 10 Q HN 0.397 nan 8.270 nan 0.000 0.424 11 Q N -0.473 119.351 119.800 0.040 0.000 2.084 11 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 11 Q C 1.907 177.912 176.000 0.009 0.000 0.978 11 Q CA 1.398 57.246 55.803 0.075 0.000 0.844 11 Q CB -0.150 28.650 28.738 0.104 0.000 0.898 11 Q HN 0.459 nan 8.270 nan 0.000 0.426 12 A N 0.987 123.788 122.820 -0.032 0.000 1.940 12 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 12 A C 2.052 179.603 177.584 -0.056 0.000 1.176 12 A CA 1.393 53.403 52.037 -0.045 0.000 0.631 12 A CB -0.541 18.424 19.000 -0.059 0.000 0.814 12 A HN 0.330 nan 8.150 nan 0.000 0.446 13 R N -0.582 119.862 120.500 -0.095 0.000 2.120 13 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 13 R C 1.228 177.502 176.300 -0.043 0.000 1.123 13 R CA 1.680 57.722 56.100 -0.097 0.000 0.975 13 R CB -0.291 29.903 30.300 -0.176 0.000 0.866 13 R HN 0.821 nan 8.270 nan 0.000 0.446 14 I N -3.510 117.046 120.570 -0.022 0.000 3.994 14 I HA 0.245 4.415 4.170 -0.001 0.000 0.323 14 I C 1.131 177.251 176.117 0.005 0.000 1.501 14 I CA -0.379 60.918 61.300 -0.004 0.000 1.112 14 I CB 0.691 38.691 38.000 0.001 0.000 1.254 14 I HN -0.274 nan 8.210 nan 0.000 0.495 15 K N 2.386 122.790 120.400 0.007 0.000 2.044 15 K HA -0.217 4.103 4.320 -0.001 0.000 0.210 15 K C 1.385 177.992 176.600 0.012 0.000 1.049 15 K CA 2.473 58.770 56.287 0.017 0.000 0.927 15 K CB -0.241 32.264 32.500 0.008 0.000 0.713 15 K HN 0.406 nan 8.250 nan 0.000 0.443 16 D N 0.213 120.615 120.400 0.003 0.000 2.117 16 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 16 D C 1.758 178.058 176.300 0.001 0.000 0.987 16 D CA 1.225 55.226 54.000 0.001 0.000 0.829 16 D CB -0.066 40.733 40.800 -0.001 0.000 0.961 16 D HN 0.330 nan 8.370 nan 0.000 0.460 17 K N 0.180 120.579 120.400 -0.001 0.000 2.057 17 K HA -0.045 4.275 4.320 -0.001 0.000 0.207 17 K C 2.333 178.928 176.600 -0.009 0.000 1.049 17 K CA 0.598 56.882 56.287 -0.005 0.000 0.931 17 K CB -0.053 32.444 32.500 -0.006 0.000 0.714 17 K HN 0.169 nan 8.250 nan 0.000 0.440 18 I N 1.433 122.001 120.570 -0.004 0.000 2.179 18 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 18 I C 1.797 177.920 176.117 0.010 0.000 1.088 18 I CA 1.199 62.498 61.300 -0.001 0.000 1.357 18 I CB -0.247 37.772 38.000 0.033 0.000 1.051 18 I HN 0.133 nan 8.210 nan 0.000 0.409 19 D N 0.960 121.369 120.400 0.015 0.000 2.123 19 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 19 D C 2.223 178.522 176.300 -0.000 0.000 0.992 19 D CA 1.596 55.602 54.000 0.011 0.000 0.833 19 D CB -0.106 40.699 40.800 0.008 0.000 0.954 19 D HN 0.360 nan 8.370 nan 0.000 0.455 20 A N 0.569 123.386 122.820 -0.004 0.000 1.898 20 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 20 A C 2.364 179.939 177.584 -0.016 0.000 1.181 20 A CA 1.934 53.965 52.037 -0.009 0.000 0.620 20 A CB -0.948 18.048 19.000 -0.006 0.000 0.819 20 A HN 0.297 nan 8.150 nan 0.000 0.442 21 G N 0.134 108.924 108.800 -0.016 0.000 2.418 21 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.217 21 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.217 21 G C 1.529 176.412 174.900 -0.030 0.000 1.158 21 G CA 1.093 46.179 45.100 -0.023 0.000 0.771 21 G HN 0.460 nan 8.290 nan 0.000 0.545 22 I N 0.268 120.827 120.570 -0.017 0.000 2.163 22 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 22 I C 3.005 179.107 176.117 -0.026 0.000 1.085 22 I CA 1.108 62.403 61.300 -0.008 0.000 1.347 22 I CB -0.165 37.843 38.000 0.013 0.000 1.044 22 I HN 0.144 nan 8.210 nan 0.000 0.408 23 Q N 0.420 120.204 119.800 -0.027 0.000 2.167 23 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 23 Q C 2.293 178.249 176.000 -0.073 0.000 0.970 23 Q CA 1.299 57.081 55.803 -0.034 0.000 0.855 23 Q CB -0.288 28.438 28.738 -0.021 0.000 0.911 23 Q HN 0.512 nan 8.270 nan 0.000 0.438 24 R N -0.255 120.190 120.500 -0.091 0.000 2.092 24 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 24 R C 2.351 178.417 176.300 -0.391 0.000 1.119 24 R CA 1.120 57.135 56.100 -0.142 0.000 0.970 24 R CB -0.178 30.078 30.300 -0.072 0.000 0.864 24 R HN 0.066 nan 8.270 nan 0.000 0.440 25 V N 1.621 121.293 119.914 -0.404 0.000 2.358 25 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 25 V C 2.291 178.140 176.094 -0.408 0.000 1.047 25 V CA 1.541 63.431 62.300 -0.683 0.000 1.035 25 V CB -0.430 31.273 31.823 -0.199 0.000 0.658 25 V HN 0.298 nan 8.190 nan 0.000 0.452 26 L N -0.626 120.539 121.223 -0.097 0.000 2.127 26 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 26 L C 2.810 179.660 176.870 -0.033 0.000 1.089 26 L CA 1.346 56.219 54.840 0.056 0.000 0.757 26 L CB -0.659 41.431 42.059 0.051 0.000 0.899 26 L HN 0.264 nan 8.230 nan 0.000 0.434 27 R N -0.165 120.257 120.500 -0.130 0.000 2.100 27 R HA -0.090 4.250 4.340 -0.001 0.000 0.220 27 R C 2.261 178.522 176.300 -0.066 0.000 1.091 27 R CA 1.397 57.450 56.100 -0.080 0.000 0.986 27 R CB -0.519 29.746 30.300 -0.058 0.000 0.888 27 R HN 0.603 nan 8.270 nan 0.000 0.444 28 H N -1.714 117.300 119.070 -0.093 0.000 2.525 28 H HA 0.211 4.767 4.556 -0.001 0.000 0.275 28 H C 1.192 176.380 175.328 -0.233 0.000 0.984 28 H CA 0.527 56.497 56.048 -0.131 0.000 1.264 28 H CB -0.353 29.343 29.762 -0.111 0.000 1.432 28 H HN 0.299 nan 8.280 nan 0.000 0.549 29 G N 0.348 109.028 108.800 -0.199 0.000 2.166 29 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 29 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 29 G C 0.048 174.549 174.900 -0.665 0.000 0.986 29 G CA 0.404 45.123 45.100 -0.635 0.000 0.683 29 G HN 0.623 nan 8.290 nan 0.000 0.527 30 Q N -0.001 119.682 119.800 -0.195 0.000 2.844 30 Q HA 0.449 4.789 4.340 -0.001 0.000 0.235 30 Q C 0.572 176.498 176.000 -0.124 0.000 1.336 30 Q CA -0.603 55.082 55.803 -0.197 0.000 1.026 30 Q CB 0.020 28.593 28.738 -0.276 0.000 1.513 30 Q HN 0.585 nan 8.270 nan 0.000 0.577 31 Y N 0.217 120.581 120.300 0.107 0.000 2.516 31 Y HA 0.000 4.549 4.550 -0.001 0.000 0.291 31 Y C 0.660 176.594 175.900 0.056 0.000 1.131 31 Y CA 0.256 58.404 58.100 0.079 0.000 1.281 31 Y CB 0.575 39.067 38.460 0.052 0.000 1.013 31 Y HN 0.395 nan 8.280 nan 0.000 0.554 32 I N 0.863 121.516 120.570 0.137 0.000 2.410 32 I HA 0.146 4.316 4.170 -0.001 0.000 0.286 32 I C 0.077 176.214 176.117 0.035 0.000 1.009 32 I CA -0.885 60.468 61.300 0.089 0.000 1.111 32 I CB 1.262 39.316 38.000 0.090 0.000 1.262 32 I HN 0.156 nan 8.210 nan 0.000 0.443 33 L N 4.606 125.845 121.223 0.026 0.000 3.634 33 L HA -0.229 4.110 4.340 -0.001 0.000 0.423 33 L C 1.028 177.876 176.870 -0.036 0.000 1.253 33 L CA 0.402 55.240 54.840 -0.002 0.000 0.885 33 L CB -1.486 40.570 42.059 -0.005 0.000 1.789 33 L HN 0.869 nan 8.230 nan 0.000 0.904 34 G N 0.195 108.972 108.800 -0.037 0.000 2.653 34 G HA2 0.377 4.337 3.960 -0.001 0.000 0.265 34 G HA3 0.377 4.337 3.960 -0.001 0.000 0.265 34 G C -0.975 173.859 174.900 -0.111 0.000 1.237 34 G CA -0.113 44.914 45.100 -0.122 0.000 0.946 34 G HN 0.163 nan 8.290 nan 0.000 0.522 35 P HA -0.091 nan 4.420 nan 0.000 0.216 35 P C 1.159 178.440 177.300 -0.033 0.000 1.150 35 P CA 1.226 64.264 63.100 -0.103 0.000 0.837 35 P CB 0.241 31.864 31.700 -0.129 0.000 0.786 36 E N -0.530 119.675 120.200 0.008 0.000 2.204 36 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 36 E C 2.035 178.630 176.600 -0.010 0.000 0.990 36 E CA 0.646 57.054 56.400 0.014 0.000 0.821 36 E CB -0.944 28.780 29.700 0.040 0.000 0.750 36 E HN 0.061 nan 8.360 nan 0.000 0.477 37 V N 0.442 120.350 119.914 -0.009 0.000 2.307 37 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 37 V C 2.093 178.179 176.094 -0.014 0.000 1.045 37 V CA 2.162 64.453 62.300 -0.015 0.000 1.024 37 V CB -0.722 31.096 31.823 -0.008 0.000 0.651 37 V HN 0.332 nan 8.190 nan 0.000 0.449 38 T N -0.580 113.966 114.554 -0.013 0.000 2.777 38 T HA -0.222 4.128 4.350 -0.001 0.000 0.266 38 T C 1.853 176.556 174.700 0.005 0.000 1.040 38 T CA 1.706 63.803 62.100 -0.004 0.000 1.141 38 T CB -0.198 68.664 68.868 -0.010 0.000 0.868 38 T HN 0.614 nan 8.240 nan 0.000 0.444 39 E N 0.525 120.724 120.200 -0.001 0.000 2.058 39 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 39 E C 2.190 178.796 176.600 0.010 0.000 0.997 39 E CA 1.047 57.451 56.400 0.007 0.000 0.801 39 E CB -0.197 29.505 29.700 0.002 0.000 0.746 39 E HN 0.303 nan 8.360 nan 0.000 0.450 40 L N 1.477 122.693 121.223 -0.012 0.000 2.046 40 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 40 L C 1.988 178.866 176.870 0.013 0.000 1.077 40 L CA 1.854 56.677 54.840 -0.028 0.000 0.747 40 L CB -0.288 41.716 42.059 -0.092 0.000 0.896 40 L HN 0.140 nan 8.230 nan 0.000 0.432 41 E N -0.518 119.693 120.200 0.018 0.000 2.085 41 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 41 E C 1.785 178.444 176.600 0.098 0.000 0.994 41 E CA 1.425 57.854 56.400 0.047 0.000 0.801 41 E CB -0.161 29.552 29.700 0.021 0.000 0.743 41 E HN 0.576 nan 8.360 nan 0.000 0.453 42 D N 0.179 120.626 120.400 0.078 0.000 2.097 42 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 42 D C 1.997 178.371 176.300 0.124 0.000 0.989 42 D CA 0.957 55.011 54.000 0.091 0.000 0.827 42 D CB -0.144 40.693 40.800 0.062 0.000 0.966 42 D HN 0.092 nan 8.370 nan 0.000 0.456 43 R N 0.079 120.647 120.500 0.113 0.000 2.075 43 R HA -0.002 4.338 4.340 -0.001 0.000 0.232 43 R C 2.594 179.036 176.300 0.237 0.000 1.126 43 R CA 0.545 56.731 56.100 0.143 0.000 0.963 43 R CB -0.324 30.032 30.300 0.094 0.000 0.858 43 R HN 0.209 nan 8.270 nan 0.000 0.435 44 L N 0.171 121.544 121.223 0.251 0.000 2.017 44 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 44 L C 2.733 179.956 176.870 0.590 0.000 1.073 44 L CA 1.349 56.459 54.840 0.451 0.000 0.745 44 L CB -0.674 41.659 42.059 0.456 0.000 0.894 44 L HN 0.240 nan 8.230 nan 0.000 0.432 45 A N -0.058 123.054 122.820 0.487 0.000 1.908 45 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 45 A C 1.937 179.679 177.584 0.263 0.000 1.181 45 A CA 2.191 54.478 52.037 0.418 0.000 0.627 45 A CB -0.611 18.551 19.000 0.271 0.000 0.818 45 A HN 0.374 nan 8.150 nan 0.000 0.445 46 D N -1.223 119.309 120.400 0.221 0.000 2.117 46 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 46 D C 1.610 178.008 176.300 0.164 0.000 0.987 46 D CA 1.283 55.376 54.000 0.154 0.000 0.829 46 D CB -0.473 40.409 40.800 0.137 0.000 0.961 46 D HN 0.476 nan 8.370 nan 0.000 0.460 47 F N 1.193 121.203 119.950 0.101 0.000 2.095 47 F HA -0.221 4.305 4.527 -0.000 0.000 0.298 47 F C 2.184 177.960 175.800 -0.038 0.000 1.104 47 F CA 1.170 59.209 58.000 0.064 0.000 1.232 47 F CB -0.206 38.891 39.000 0.161 0.000 0.987 47 F HN -0.200 nan 8.300 nan 0.000 0.475 48 V N 0.092 120.099 119.914 0.155 0.000 2.667 48 V HA 0.025 4.144 4.120 -0.001 0.000 0.252 48 V C 1.976 178.002 176.094 -0.113 0.000 1.065 48 V CA 1.416 63.661 62.300 -0.092 0.000 1.083 48 V CB -0.985 30.691 31.823 -0.245 0.000 0.692 48 V HN 0.740 nan 8.190 nan 0.000 0.468 49 G N -0.287 108.491 108.800 -0.037 0.000 2.143 49 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.249 49 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.249 49 G C 0.189 175.084 174.900 -0.007 0.000 0.981 49 G CA 0.268 45.346 45.100 -0.037 0.000 0.665 49 G HN 1.049 nan 8.290 nan 0.000 0.528 50 A N -0.432 122.416 122.820 0.047 0.000 2.293 50 A HA 0.799 5.119 4.320 -0.001 0.000 0.302 50 A C 1.250 178.854 177.584 0.033 0.000 1.119 50 A CA 0.478 52.564 52.037 0.083 0.000 0.823 50 A CB 0.645 19.788 19.000 0.239 0.000 1.097 50 A HN 0.213 nan 8.150 nan 0.000 0.491 51 K N -0.450 119.895 120.400 -0.092 0.000 2.057 51 K HA -0.043 4.277 4.320 -0.001 0.000 0.206 51 K C -0.760 175.545 176.600 -0.492 0.000 1.050 51 K CA 1.392 57.441 56.287 -0.398 0.000 0.935 51 K CB -0.146 31.916 32.500 -0.730 0.000 0.715 51 K HN 0.675 nan 8.250 nan 0.000 0.439 52 Y N -0.991 119.382 120.300 0.123 0.000 2.391 52 Y HA 0.270 4.820 4.550 -0.000 0.000 0.341 52 Y C -0.583 175.356 175.900 0.064 0.000 0.965 52 Y CA -1.516 56.632 58.100 0.079 0.000 1.067 52 Y CB 1.605 40.090 38.460 0.042 0.000 1.199 52 Y HN -0.077 nan 8.280 nan 0.000 0.450 53 C N 5.719 125.089 119.300 0.118 0.000 2.340 53 C HA 0.791 5.251 4.460 -0.001 0.000 0.323 53 C C -0.890 174.013 174.990 -0.145 0.000 1.260 53 C CA -0.793 58.093 59.018 -0.219 0.000 1.464 53 C CB -1.372 26.235 27.740 -0.223 0.000 2.156 53 C HN 0.691 nan 8.230 nan 0.000 0.476 54 I N 6.354 126.798 120.570 -0.211 0.000 2.307 54 I HA 0.308 4.478 4.170 -0.001 0.000 0.289 54 I C 0.902 176.922 176.117 -0.160 0.000 1.021 54 I CA 0.516 61.736 61.300 -0.134 0.000 1.224 54 I CB 1.378 39.317 38.000 -0.101 0.000 1.376 54 I HN 0.782 nan 8.210 nan 0.000 0.470 55 S N 5.402 121.044 115.700 -0.096 0.000 2.592 55 S HA 0.711 5.180 4.470 -0.001 0.000 0.271 55 S C 0.122 174.699 174.600 -0.039 0.000 1.326 55 S CA -0.597 57.575 58.200 -0.046 0.000 1.024 55 S CB 1.210 64.416 63.200 0.010 0.000 0.921 55 S HN 0.894 nan 8.310 nan 0.000 0.527 56 C N -0.772 118.517 119.300 -0.019 0.000 3.293 56 C HA 0.892 5.351 4.460 -0.001 0.000 0.362 56 C C 1.347 176.336 174.990 -0.001 0.000 1.539 56 C CA -0.278 58.724 59.018 -0.026 0.000 1.201 56 C CB 0.838 28.546 27.740 -0.053 0.000 1.770 56 C HN 1.067 nan 8.230 nan 0.000 0.440 57 A N 0.760 123.577 122.820 -0.005 0.000 2.072 57 A HA 0.450 4.770 4.320 -0.001 0.000 0.216 57 A C 0.514 178.116 177.584 0.030 0.000 1.156 57 A CA 1.486 53.534 52.037 0.018 0.000 0.701 57 A CB -0.862 18.145 19.000 0.012 0.000 0.816 57 A HN 1.556 nan 8.150 nan 0.000 0.458 58 N N -5.372 113.330 118.700 0.003 0.000 3.533 58 N HA 0.341 5.081 4.740 -0.001 0.000 0.229 58 N C 0.478 175.964 175.510 -0.040 0.000 1.418 58 N CA -0.041 53.011 53.050 0.004 0.000 0.880 58 N CB 0.155 38.673 38.487 0.051 0.000 1.415 58 N HN -0.057 nan 8.380 nan 0.000 0.491 59 G N -1.237 107.533 108.800 -0.049 0.000 2.572 59 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.216 59 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.216 59 G C 0.642 175.533 174.900 -0.014 0.000 1.133 59 G CA 1.243 46.304 45.100 -0.063 0.000 0.791 59 G HN 0.597 nan 8.290 nan 0.000 0.538 60 T N 1.239 115.801 114.554 0.013 0.000 2.701 60 T HA -0.075 4.275 4.350 -0.001 0.000 0.263 60 T C 1.969 176.671 174.700 0.004 0.000 1.040 60 T CA 1.402 63.518 62.100 0.026 0.000 1.147 60 T CB -0.278 68.618 68.868 0.048 0.000 0.865 60 T HN 0.136 nan 8.240 nan 0.000 0.426 61 D N 1.515 121.914 120.400 -0.002 0.000 2.133 61 D HA -0.096 4.543 4.640 -0.001 0.000 0.192 61 D C 2.319 178.606 176.300 -0.022 0.000 1.001 61 D CA 1.405 55.396 54.000 -0.014 0.000 0.844 61 D CB -0.611 40.178 40.800 -0.018 0.000 0.944 61 D HN 0.395 nan 8.370 nan 0.000 0.447 62 A N 0.360 123.163 122.820 -0.030 0.000 1.892 62 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 62 A C 2.385 179.959 177.584 -0.015 0.000 1.188 62 A CA 1.320 53.337 52.037 -0.035 0.000 0.631 62 A CB -0.912 18.057 19.000 -0.051 0.000 0.822 62 A HN 0.254 nan 8.150 nan 0.000 0.447 63 L N -0.920 120.300 121.223 -0.005 0.000 2.093 63 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 63 L C 2.895 179.764 176.870 -0.003 0.000 1.085 63 L CA 1.715 56.558 54.840 0.005 0.000 0.755 63 L CB -0.501 41.565 42.059 0.011 0.000 0.904 63 L HN 0.608 nan 8.230 nan 0.000 0.435 64 Q N 0.692 120.487 119.800 -0.009 0.000 2.061 64 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 64 Q C 2.345 178.336 176.000 -0.014 0.000 0.984 64 Q CA 1.914 57.709 55.803 -0.013 0.000 0.846 64 Q CB -0.118 28.611 28.738 -0.015 0.000 0.902 64 Q HN 0.516 nan 8.270 nan 0.000 0.421 65 I N 0.118 120.677 120.570 -0.018 0.000 2.179 65 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 65 I C 2.315 178.423 176.117 -0.016 0.000 1.088 65 I CA 0.895 62.182 61.300 -0.022 0.000 1.357 65 I CB -0.209 37.772 38.000 -0.031 0.000 1.051 65 I HN 0.095 nan 8.210 nan 0.000 0.409 66 V N 0.281 120.190 119.914 -0.009 0.000 2.343 66 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 66 V C 2.379 178.474 176.094 0.001 0.000 1.051 66 V CA 1.819 64.118 62.300 -0.000 0.000 1.036 66 V CB -0.773 31.058 31.823 0.013 0.000 0.654 66 V HN 0.486 nan 8.190 nan 0.000 0.451 67 Q N -0.859 118.940 119.800 -0.001 0.000 2.119 67 Q HA -0.164 4.176 4.340 -0.001 0.000 0.201 67 Q C 2.286 178.282 176.000 -0.007 0.000 0.972 67 Q CA 1.573 57.374 55.803 -0.003 0.000 0.847 67 Q CB -0.243 28.490 28.738 -0.008 0.000 0.903 67 Q HN 0.592 nan 8.270 nan 0.000 0.433 68 M N 0.060 119.654 119.600 -0.009 0.000 2.108 68 M HA -0.176 4.304 4.480 -0.001 0.000 0.261 68 M C 2.331 178.626 176.300 -0.008 0.000 1.066 68 M CA 1.572 56.866 55.300 -0.010 0.000 1.107 68 M CB -0.332 32.261 32.600 -0.012 0.000 1.356 68 M HN 0.220 nan 8.290 nan 0.000 0.406 69 A N 0.053 122.868 122.820 -0.009 0.000 2.015 69 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 69 A C 2.006 179.588 177.584 -0.004 0.000 1.163 69 A CA 1.174 53.206 52.037 -0.009 0.000 0.646 69 A CB -0.751 18.241 19.000 -0.012 0.000 0.806 69 A HN 0.490 nan 8.150 nan 0.000 0.448 70 L N -1.625 119.598 121.223 -0.000 0.000 2.509 70 L HA 0.195 4.535 4.340 -0.001 0.000 0.222 70 L C 1.593 178.464 176.870 0.001 0.000 1.123 70 L CA 0.570 55.412 54.840 0.003 0.000 0.856 70 L CB -0.110 41.953 42.059 0.007 0.000 0.985 70 L HN 0.561 nan 8.230 nan 0.000 0.456 71 G N 0.354 109.152 108.800 -0.003 0.000 2.132 71 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.228 71 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.228 71 G C 0.157 175.053 174.900 -0.007 0.000 1.000 71 G CA -0.106 44.992 45.100 -0.004 0.000 0.693 71 G HN 0.057 nan 8.290 nan 0.000 0.515 72 V N 0.343 120.252 119.914 -0.009 0.000 2.599 72 V HA 0.560 4.680 4.120 -0.001 0.000 0.300 72 V C 1.202 177.287 176.094 -0.015 0.000 1.034 72 V CA 1.419 63.711 62.300 -0.013 0.000 1.115 72 V CB 0.936 32.750 31.823 -0.015 0.000 0.934 72 V HN 1.306 nan 8.190 nan 0.000 0.485 73 G N 5.499 114.288 108.800 -0.018 0.000 2.570 73 G HA2 0.508 4.468 3.960 -0.001 0.000 0.310 73 G HA3 0.508 4.468 3.960 -0.001 0.000 0.310 73 G C -3.368 171.519 174.900 -0.021 0.000 1.266 73 G CA -1.054 44.035 45.100 -0.019 0.000 0.825 73 G HN 0.450 nan 8.290 nan 0.000 0.483 74 P HA 0.249 nan 4.420 nan 0.000 0.261 74 P C 1.000 178.288 177.300 -0.020 0.000 1.173 74 P CA 2.261 65.349 63.100 -0.021 0.000 0.760 74 P CB 0.764 32.453 31.700 -0.017 0.000 0.783 75 G N 1.875 110.661 108.800 -0.024 0.000 2.241 75 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.244 75 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.244 75 G C -0.022 174.862 174.900 -0.027 0.000 0.998 75 G CA -0.203 44.883 45.100 -0.023 0.000 0.621 75 G HN 0.513 nan 8.290 nan 0.000 0.519 76 D N 1.111 121.494 120.400 -0.029 0.000 2.312 76 D HA 0.575 5.214 4.640 -0.001 0.000 0.248 76 D C 0.421 176.693 176.300 -0.046 0.000 1.086 76 D CA 0.063 54.044 54.000 -0.032 0.000 0.948 76 D CB 1.070 41.853 40.800 -0.027 0.000 1.162 76 D HN 0.514 nan 8.370 nan 0.000 0.446 77 E N -0.111 120.058 120.200 -0.052 0.000 2.212 77 E HA 0.551 4.901 4.350 -0.001 0.000 0.268 77 E C -1.064 175.494 176.600 -0.070 0.000 0.902 77 E CA -0.919 55.438 56.400 -0.073 0.000 0.779 77 E CB 2.413 32.066 29.700 -0.079 0.000 1.172 77 E HN 0.020 nan 8.360 nan 0.000 0.409 78 V N 3.824 123.685 119.914 -0.088 0.000 2.531 78 V HA 0.339 4.459 4.120 -0.001 0.000 0.301 78 V C -0.241 175.795 176.094 -0.097 0.000 1.034 78 V CA -0.682 61.574 62.300 -0.073 0.000 0.865 78 V CB 1.526 33.314 31.823 -0.058 0.000 0.995 78 V HN 0.623 nan 8.190 nan 0.000 0.424 79 I N 3.948 124.475 120.570 -0.072 0.000 2.496 79 I HA 0.419 4.589 4.170 -0.001 0.000 0.285 79 I C 0.487 176.583 176.117 -0.035 0.000 1.080 79 I CA 0.663 61.922 61.300 -0.068 0.000 1.404 79 I CB 1.441 39.409 38.000 -0.054 0.000 1.403 79 I HN 0.711 nan 8.210 nan 0.000 0.539 80 T N 6.985 121.531 114.554 -0.012 0.000 2.883 80 T HA 0.506 4.855 4.350 -0.001 0.000 0.301 80 T C -2.779 171.998 174.700 0.129 0.000 1.158 80 T CA -1.965 60.168 62.100 0.055 0.000 1.007 80 T CB 2.021 70.933 68.868 0.072 0.000 1.186 80 T HN 0.226 nan 8.240 nan 0.000 0.499 81 P HA 0.223 nan 4.420 nan 0.000 0.269 81 P C 0.868 178.274 177.300 0.177 0.000 1.215 81 P CA 0.052 63.231 63.100 0.132 0.000 0.780 81 P CB 0.339 32.100 31.700 0.102 0.000 0.898 82 G N 0.967 109.841 108.800 0.124 0.000 2.464 82 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 82 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 82 G C 0.098 174.987 174.900 -0.018 0.000 1.138 82 G CA 0.045 45.081 45.100 -0.107 0.000 0.793 82 G HN 0.509 nan 8.290 nan 0.000 0.539 83 F N 1.970 121.897 119.950 -0.039 0.000 2.309 83 F HA 0.595 5.122 4.527 -0.000 0.000 0.366 83 F C 0.083 175.908 175.800 0.041 0.000 1.104 83 F CA -0.280 57.732 58.000 0.021 0.000 1.179 83 F CB 1.045 40.089 39.000 0.073 0.000 1.437 83 F HN -0.020 nan 8.300 nan 0.000 0.528 84 T N 3.329 117.706 114.554 -0.295 0.000 2.677 84 T HA 0.162 4.512 4.350 -0.001 0.000 0.305 84 T C -1.773 172.514 174.700 -0.687 0.000 1.569 84 T CA -0.494 61.415 62.100 -0.317 0.000 0.984 84 T CB 0.291 69.094 68.868 -0.108 0.000 1.629 84 T HN 0.237 nan 8.240 nan 0.000 0.494 85 Y N 1.363 121.176 120.300 -0.811 0.000 2.379 85 Y HA 0.373 4.923 4.550 -0.001 0.000 0.337 85 Y C 1.543 177.194 175.900 -0.416 0.000 1.238 85 Y CA 0.378 57.981 58.100 -0.827 0.000 1.405 85 Y CB 0.801 38.982 38.460 -0.465 0.000 1.310 85 Y HN 0.361 nan 8.280 nan 0.000 0.569 86 V N 5.373 124.607 119.914 -1.134 0.000 2.568 86 V HA -0.311 3.809 4.120 -0.001 0.000 0.253 86 V C 1.998 177.821 176.094 -0.452 0.000 1.072 86 V CA 2.335 64.212 62.300 -0.705 0.000 1.084 86 V CB -1.135 30.293 31.823 -0.659 0.000 0.676 86 V HN 1.017 nan 8.190 nan 0.000 0.469 87 A N 0.108 122.664 122.820 -0.440 0.000 1.958 87 A HA -0.299 4.021 4.320 -0.001 0.000 0.221 87 A C 2.435 179.983 177.584 -0.059 0.000 1.178 87 A CA 3.073 55.044 52.037 -0.109 0.000 0.642 87 A CB -1.251 17.818 19.000 0.115 0.000 0.816 87 A HN 0.743 nan 8.150 nan 0.000 0.453 88 T N -1.091 113.434 114.554 -0.047 0.000 2.595 88 T HA -0.066 4.284 4.350 -0.001 0.000 0.264 88 T C 2.077 176.760 174.700 -0.029 0.000 1.058 88 T CA 1.994 64.083 62.100 -0.019 0.000 1.166 88 T CB -1.023 67.847 68.868 0.004 0.000 0.863 88 T HN 0.727 nan 8.240 nan 0.000 0.415 89 A N 1.597 124.403 122.820 -0.023 0.000 1.908 89 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 89 A C 2.353 179.913 177.584 -0.039 0.000 1.181 89 A CA 2.018 54.051 52.037 -0.006 0.000 0.627 89 A CB -0.906 18.140 19.000 0.078 0.000 0.818 89 A HN 0.725 nan 8.150 nan 0.000 0.445 90 E N -0.411 119.748 120.200 -0.067 0.000 2.106 90 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 90 E C 2.119 178.690 176.600 -0.048 0.000 0.984 90 E CA 1.725 58.084 56.400 -0.068 0.000 0.806 90 E CB -0.142 29.495 29.700 -0.105 0.000 0.750 90 E HN 0.777 nan 8.360 nan 0.000 0.458 91 T N -1.681 112.848 114.554 -0.043 0.000 2.857 91 T HA -0.073 4.277 4.350 -0.001 0.000 0.266 91 T C 2.021 176.702 174.700 -0.031 0.000 1.048 91 T CA 1.088 63.170 62.100 -0.030 0.000 1.139 91 T CB -0.524 68.332 68.868 -0.021 0.000 0.874 91 T HN 0.003 nan 8.240 nan 0.000 0.455 92 V N 2.412 122.304 119.914 -0.036 0.000 2.287 92 V HA -0.111 4.009 4.120 -0.001 0.000 0.248 92 V C 3.277 179.345 176.094 -0.043 0.000 1.053 92 V CA 1.820 64.094 62.300 -0.042 0.000 1.027 92 V CB -1.460 30.327 31.823 -0.060 0.000 0.646 92 V HN 0.695 nan 8.190 nan 0.000 0.447 93 A N -0.128 122.667 122.820 -0.043 0.000 1.930 93 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 93 A C 2.151 179.716 177.584 -0.031 0.000 1.175 93 A CA 1.875 53.889 52.037 -0.038 0.000 0.627 93 A CB -0.573 18.407 19.000 -0.035 0.000 0.815 93 A HN 0.491 nan 8.150 nan 0.000 0.443 94 L N -0.308 120.898 121.223 -0.029 0.000 2.127 94 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 94 L C 1.882 178.739 176.870 -0.022 0.000 1.089 94 L CA 1.711 56.537 54.840 -0.024 0.000 0.757 94 L CB -0.371 41.675 42.059 -0.022 0.000 0.899 94 L HN 0.368 nan 8.230 nan 0.000 0.434 95 L N -0.531 120.678 121.223 -0.023 0.000 2.554 95 L HA 0.192 4.532 4.340 -0.001 0.000 0.226 95 L C 1.663 178.519 176.870 -0.022 0.000 1.137 95 L CA 0.609 55.436 54.840 -0.021 0.000 0.863 95 L CB -0.655 41.392 42.059 -0.021 0.000 0.985 95 L HN 0.611 nan 8.230 nan 0.000 0.451 96 G N -0.392 108.393 108.800 -0.025 0.000 2.175 96 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 96 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 96 G C 0.358 175.239 174.900 -0.031 0.000 0.982 96 G CA 0.039 45.124 45.100 -0.025 0.000 0.641 96 G HN 0.493 nan 8.290 nan 0.000 0.527 97 A N -0.297 122.501 122.820 -0.036 0.000 2.246 97 A HA 0.778 5.097 4.320 -0.001 0.000 0.291 97 A C 0.427 177.974 177.584 -0.060 0.000 1.103 97 A CA 0.322 52.332 52.037 -0.045 0.000 0.844 97 A CB 0.737 19.710 19.000 -0.045 0.000 1.136 97 A HN 0.584 nan 8.150 nan 0.000 0.500 98 K N 0.858 121.213 120.400 -0.076 0.000 2.265 98 K HA 0.461 4.781 4.320 -0.001 0.000 0.267 98 K C -2.827 173.679 176.600 -0.158 0.000 0.994 98 K CA -2.019 54.205 56.287 -0.104 0.000 0.860 98 K CB 1.080 33.523 32.500 -0.094 0.000 1.099 98 K HN 0.312 nan 8.250 nan 0.000 0.448 99 P HA 0.050 nan 4.420 nan 0.000 0.271 99 P C -1.133 175.846 177.300 -0.536 0.000 1.216 99 P CA -0.442 62.439 63.100 -0.366 0.000 0.771 99 P CB 1.003 32.441 31.700 -0.436 0.000 0.864 100 V N 4.895 124.524 119.914 -0.474 0.000 2.443 100 V HA 0.263 4.382 4.120 -0.001 0.000 0.293 100 V C -0.655 175.242 176.094 -0.328 0.000 1.021 100 V CA -0.586 61.486 62.300 -0.381 0.000 0.848 100 V CB 0.620 32.331 31.823 -0.187 0.000 0.998 100 V HN 0.361 nan 8.190 nan 0.000 0.424 101 Y N 3.602 123.889 120.300 -0.023 0.000 2.304 101 Y HA 0.590 5.139 4.550 -0.001 0.000 0.328 101 Y C 0.299 176.190 175.900 -0.015 0.000 1.123 101 Y CA -0.701 57.390 58.100 -0.015 0.000 1.218 101 Y CB 1.390 39.846 38.460 -0.007 0.000 1.207 101 Y HN 0.347 nan 8.280 nan 0.000 0.495 102 V N 3.337 123.343 119.914 0.154 0.000 2.680 102 V HA 0.233 4.353 4.120 -0.001 0.000 0.309 102 V C -0.143 175.995 176.094 0.074 0.000 1.052 102 V CA -1.131 61.215 62.300 0.076 0.000 0.908 102 V CB 1.958 33.797 31.823 0.027 0.000 1.001 102 V HN 0.659 nan 8.190 nan 0.000 0.431 103 D N 1.935 122.361 120.400 0.043 0.000 2.371 103 D HA 0.369 5.008 4.640 -0.001 0.000 0.242 103 D C -0.087 176.224 176.300 0.017 0.000 1.218 103 D CA 0.018 54.035 54.000 0.028 0.000 0.945 103 D CB 1.040 41.841 40.800 0.002 0.000 1.137 103 D HN 0.525 nan 8.370 nan 0.000 0.464 104 I N -1.552 119.022 120.570 0.008 0.000 2.676 104 I HA 0.362 4.532 4.170 -0.001 0.000 0.309 104 I C 0.312 176.393 176.117 -0.061 0.000 0.990 104 I CA -0.994 60.304 61.300 -0.002 0.000 1.168 104 I CB 1.156 39.181 38.000 0.042 0.000 1.343 104 I HN 0.055 nan 8.210 nan 0.000 0.482 105 D N 4.905 125.260 120.400 -0.075 0.000 2.425 105 D HA 0.115 4.754 4.640 -0.001 0.000 0.247 105 D C -1.647 174.516 176.300 -0.229 0.000 1.147 105 D CA -1.781 52.141 54.000 -0.129 0.000 0.879 105 D CB 1.543 42.282 40.800 -0.102 0.000 1.179 105 D HN 0.390 nan 8.370 nan 0.000 0.456 106 P HA -0.039 nan 4.420 nan 0.000 0.229 106 P C 0.754 177.727 177.300 -0.546 0.000 1.160 106 P CA 0.637 63.530 63.100 -0.345 0.000 0.777 106 P CB 0.645 32.209 31.700 -0.227 0.000 0.814 107 R N -0.241 119.978 120.500 -0.468 0.000 2.103 107 R HA 0.041 4.381 4.340 -0.001 0.000 0.212 107 R C 2.412 178.506 176.300 -0.344 0.000 1.107 107 R CA 1.895 57.731 56.100 -0.440 0.000 1.025 107 R CB -1.786 28.192 30.300 -0.537 0.000 0.929 107 R HN 0.241 nan 8.270 nan 0.000 0.456 108 T N -3.115 111.331 114.554 -0.179 0.000 3.067 108 T HA 0.000 4.350 4.350 -0.001 0.000 0.257 108 T C 0.271 175.026 174.700 0.091 0.000 1.105 108 T CA 0.267 62.398 62.100 0.052 0.000 1.104 108 T CB -0.222 68.720 68.868 0.123 0.000 0.925 108 T HN 0.337 nan 8.240 nan 0.000 0.498 109 Y N 0.370 120.704 120.300 0.057 0.000 4.798 109 Y HA -0.211 4.339 4.550 -0.001 0.000 0.237 109 Y C 0.332 176.262 175.900 0.050 0.000 1.017 109 Y CA 0.326 58.453 58.100 0.044 0.000 2.010 109 Y CB -2.668 35.854 38.460 0.102 0.000 1.582 109 Y HN 0.338 nan 8.280 nan 0.000 0.621 110 N N 0.597 119.358 118.700 0.102 0.000 2.459 110 N HA 0.437 5.176 4.740 -0.001 0.000 0.288 110 N C -0.278 175.237 175.510 0.008 0.000 1.186 110 N CA -0.937 52.144 53.050 0.052 0.000 0.917 110 N CB 1.258 39.754 38.487 0.016 0.000 1.219 110 N HN 0.216 nan 8.380 nan 0.000 0.525 111 L N 1.044 122.257 121.223 -0.018 0.000 2.640 111 L HA -0.077 4.263 4.340 -0.001 0.000 0.280 111 L C 0.135 176.972 176.870 -0.054 0.000 1.229 111 L CA 0.277 55.099 54.840 -0.031 0.000 0.919 111 L CB 0.186 42.209 42.059 -0.060 0.000 1.168 111 L HN 0.438 nan 8.230 nan 0.000 0.496 112 D N 7.429 127.807 120.400 -0.037 0.000 2.338 112 D HA 0.146 4.786 4.640 -0.001 0.000 0.255 112 D C -1.726 174.549 176.300 -0.043 0.000 1.237 112 D CA -2.084 51.891 54.000 -0.043 0.000 0.883 112 D CB 1.512 42.288 40.800 -0.039 0.000 1.087 112 D HN 0.318 nan 8.370 nan 0.000 0.485 113 P HA -0.095 nan 4.420 nan 0.000 0.221 113 P C 0.897 178.186 177.300 -0.020 0.000 1.150 113 P CA 0.942 64.018 63.100 -0.040 0.000 0.800 113 P CB 0.196 31.875 31.700 -0.035 0.000 0.787 114 Q N -0.828 118.961 119.800 -0.018 0.000 2.500 114 Q HA 0.009 4.349 4.340 -0.001 0.000 0.213 114 Q C 1.443 177.435 176.000 -0.013 0.000 0.974 114 Q CA 0.690 56.486 55.803 -0.011 0.000 0.918 114 Q CB -0.350 28.380 28.738 -0.014 0.000 0.980 114 Q HN 0.366 nan 8.270 nan 0.000 0.505 115 L N -0.534 120.677 121.223 -0.019 0.000 2.693 115 L HA 0.055 4.395 4.340 -0.001 0.000 0.235 115 L C 1.622 178.478 176.870 -0.023 0.000 1.127 115 L CA -0.166 54.663 54.840 -0.018 0.000 0.914 115 L CB 0.131 42.180 42.059 -0.016 0.000 1.193 115 L HN 0.188 nan 8.230 nan 0.000 0.502 116 L N 0.538 121.745 121.223 -0.026 0.000 2.044 116 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 116 L C 2.341 179.175 176.870 -0.060 0.000 1.075 116 L CA 1.880 56.697 54.840 -0.038 0.000 0.747 116 L CB -0.318 41.720 42.059 -0.034 0.000 0.903 116 L HN 0.228 nan 8.230 nan 0.000 0.435 117 E N -0.370 119.804 120.200 -0.043 0.000 2.085 117 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 117 E C 2.039 178.570 176.600 -0.116 0.000 0.994 117 E CA 1.329 57.683 56.400 -0.076 0.000 0.801 117 E CB -0.222 29.492 29.700 0.024 0.000 0.743 117 E HN 0.615 nan 8.360 nan 0.000 0.453 118 A N 0.420 123.201 122.820 -0.064 0.000 2.070 118 A HA -0.012 4.307 4.320 -0.001 0.000 0.220 118 A C 2.166 179.705 177.584 -0.074 0.000 1.159 118 A CA 1.474 53.476 52.037 -0.057 0.000 0.656 118 A CB -0.388 18.593 19.000 -0.030 0.000 0.800 118 A HN 0.384 nan 8.150 nan 0.000 0.453 119 A N -0.783 121.986 122.820 -0.085 0.000 2.195 119 A HA 0.394 4.714 4.320 -0.001 0.000 0.210 119 A C 0.804 178.316 177.584 -0.121 0.000 1.165 119 A CA -0.216 51.771 52.037 -0.084 0.000 0.806 119 A CB -0.223 18.740 19.000 -0.062 0.000 0.847 119 A HN 0.420 nan 8.150 nan 0.000 0.482 120 I N 1.965 122.424 120.570 -0.186 0.000 2.556 120 I HA 0.180 4.350 4.170 -0.001 0.000 0.284 120 I C 0.915 176.908 176.117 -0.206 0.000 1.114 120 I CA 0.242 61.391 61.300 -0.252 0.000 1.418 120 I CB 1.105 38.805 38.000 -0.499 0.000 1.394 120 I HN 0.373 nan 8.210 nan 0.000 0.552 121 T N 2.710 117.178 114.554 -0.144 0.000 2.831 121 T HA 0.456 4.806 4.350 -0.001 0.000 0.287 121 T C -2.299 172.364 174.700 -0.062 0.000 1.070 121 T CA -1.676 60.368 62.100 -0.092 0.000 1.010 121 T CB 1.724 70.552 68.868 -0.066 0.000 1.264 121 T HN 0.209 nan 8.240 nan 0.000 0.532 122 P HA 0.195 nan 4.420 nan 0.000 0.234 122 P C 1.034 178.326 177.300 -0.013 0.000 1.167 122 P CA 0.412 63.508 63.100 -0.008 0.000 0.763 122 P CB 0.060 31.761 31.700 0.002 0.000 0.835 123 R N -1.473 119.010 120.500 -0.027 0.000 2.297 123 R HA 0.109 4.449 4.340 -0.001 0.000 0.197 123 R C 0.286 176.565 176.300 -0.034 0.000 0.943 123 R CA 0.313 56.396 56.100 -0.028 0.000 1.038 123 R CB -0.427 29.852 30.300 -0.035 0.000 0.957 123 R HN 0.120 nan 8.270 nan 0.000 0.484 124 T N 1.364 115.893 114.554 -0.042 0.000 2.817 124 T HA 0.021 4.370 4.350 -0.001 0.000 0.295 124 T C 0.850 175.537 174.700 -0.022 0.000 0.958 124 T CA 0.413 62.486 62.100 -0.045 0.000 1.157 124 T CB 1.263 70.090 68.868 -0.068 0.000 0.898 124 T HN 0.010 nan 8.240 nan 0.000 0.536 125 K N 1.534 121.922 120.400 -0.020 0.000 2.370 125 K HA 0.561 4.881 4.320 -0.001 0.000 0.194 125 K C 0.219 176.819 176.600 0.001 0.000 1.070 125 K CA 0.111 56.394 56.287 -0.007 0.000 0.998 125 K CB 0.721 33.214 32.500 -0.011 0.000 0.911 125 K HN 0.757 nan 8.250 nan 0.000 0.533 126 A N -0.115 122.702 122.820 -0.005 0.000 2.586 126 A HA 0.591 4.910 4.320 -0.001 0.000 0.291 126 A C -1.730 175.854 177.584 0.000 0.000 1.062 126 A CA -0.751 51.290 52.037 0.007 0.000 0.666 126 A CB 0.787 19.794 19.000 0.012 0.000 1.281 126 A HN 0.061 nan 8.150 nan 0.000 0.421 127 I N 0.960 121.541 120.570 0.018 0.000 2.466 127 I HA 0.448 4.618 4.170 -0.001 0.000 0.289 127 I C -0.907 175.233 176.117 0.038 0.000 1.026 127 I CA -0.245 61.063 61.300 0.013 0.000 1.078 127 I CB 1.909 39.918 38.000 0.014 0.000 1.249 127 I HN 0.500 nan 8.210 nan 0.000 0.429 128 I N 7.847 128.435 120.570 0.030 0.000 2.621 128 I HA 0.305 4.475 4.170 -0.001 0.000 0.276 128 I C -2.428 173.718 176.117 0.047 0.000 1.118 128 I CA -1.781 59.552 61.300 0.055 0.000 1.159 128 I CB 0.596 38.621 38.000 0.042 0.000 1.357 128 I HN 0.193 nan 8.210 nan 0.000 0.513 129 P HA 0.142 nan 4.420 nan 0.000 0.271 129 P C -0.317 177.020 177.300 0.063 0.000 1.218 129 P CA -0.109 62.977 63.100 -0.022 0.000 0.780 129 P CB 1.098 32.656 31.700 -0.237 0.000 0.901 130 V N 2.028 121.964 119.914 0.038 0.000 2.547 130 V HA 0.242 4.361 4.120 -0.001 0.000 0.299 130 V C 0.513 176.651 176.094 0.073 0.000 1.040 130 V CA -0.279 62.065 62.300 0.072 0.000 0.913 130 V CB 1.628 33.478 31.823 0.045 0.000 0.992 130 V HN 0.420 nan 8.190 nan 0.000 0.449 131 S N 4.707 120.479 115.700 0.120 0.000 3.729 131 S HA 0.339 4.809 4.470 -0.001 0.000 0.235 131 S C -0.253 174.393 174.600 0.077 0.000 1.367 131 S CA -0.289 57.983 58.200 0.120 0.000 0.907 131 S CB -0.319 62.987 63.200 0.177 0.000 1.471 131 S HN 0.492 nan 8.310 nan 0.000 0.476 132 L N 3.406 124.642 121.223 0.023 0.000 2.426 132 L HA 0.242 4.581 4.340 -0.001 0.000 0.271 132 L C 0.116 176.982 176.870 -0.007 0.000 1.169 132 L CA 0.559 55.346 54.840 -0.089 0.000 0.836 132 L CB -0.468 41.419 42.059 -0.287 0.000 1.112 132 L HN 0.663 nan 8.230 nan 0.000 0.465 133 Y N 2.844 123.183 120.300 0.066 0.000 4.753 133 Y HA -0.192 4.358 4.550 -0.001 0.000 0.232 133 Y C 1.439 177.351 175.900 0.019 0.000 1.029 133 Y CA 1.151 59.269 58.100 0.031 0.000 1.996 133 Y CB -2.067 36.407 38.460 0.023 0.000 1.602 133 Y HN 0.896 nan 8.280 nan 0.000 0.621 134 G N -0.679 108.218 108.800 0.162 0.000 2.179 134 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.220 134 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.220 134 G C 0.013 174.932 174.900 0.031 0.000 0.990 134 G CA 0.110 45.268 45.100 0.097 0.000 0.646 134 G HN 0.651 nan 8.290 nan 0.000 0.517 135 Q N 0.456 120.282 119.800 0.043 0.000 2.307 135 Q HA 0.572 4.912 4.340 -0.001 0.000 0.262 135 Q C 0.439 176.495 176.000 0.093 0.000 0.961 135 Q CA -0.708 55.115 55.803 0.032 0.000 0.882 135 Q CB 0.933 29.679 28.738 0.015 0.000 1.264 135 Q HN 0.332 nan 8.270 nan 0.000 0.446 136 C N 3.448 122.825 119.300 0.128 0.000 2.642 136 C HA 0.359 4.819 4.460 -0.001 0.000 0.420 136 C C 1.065 176.129 174.990 0.124 0.000 1.349 136 C CA -0.311 58.817 59.018 0.185 0.000 1.821 136 C CB -0.846 27.034 27.740 0.233 0.000 2.637 136 C HN 0.904 nan 8.230 nan 0.000 0.605 137 A N 2.538 125.381 122.820 0.038 0.000 2.387 137 A HA 0.210 4.530 4.320 -0.001 0.000 0.251 137 A C 0.591 177.947 177.584 -0.380 0.000 1.113 137 A CA -0.006 51.885 52.037 -0.244 0.000 0.794 137 A CB 0.120 18.805 19.000 -0.526 0.000 1.069 137 A HN 0.856 nan 8.150 nan 0.000 0.506 138 D N 0.101 120.305 120.400 -0.327 0.000 2.508 138 D HA 0.242 4.881 4.640 -0.001 0.000 0.224 138 D C 0.271 176.380 176.300 -0.318 0.000 1.171 138 D CA -0.012 53.900 54.000 -0.147 0.000 1.006 138 D CB -0.725 40.075 40.800 0.001 0.000 1.073 138 D HN 0.351 nan 8.370 nan 0.000 0.513 139 F N 0.770 120.417 119.950 -0.505 0.000 2.234 139 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 139 F C 2.035 177.794 175.800 -0.069 0.000 1.087 139 F CA 0.649 58.450 58.000 -0.331 0.000 1.340 139 F CB 0.128 38.849 39.000 -0.464 0.000 1.031 139 F HN 0.231 nan 8.300 nan 0.000 0.500 140 D N 0.078 120.632 120.400 0.257 0.000 2.117 140 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 140 D C 2.342 178.722 176.300 0.134 0.000 0.987 140 D CA 1.420 55.562 54.000 0.237 0.000 0.829 140 D CB -0.533 40.435 40.800 0.280 0.000 0.961 140 D HN 0.237 nan 8.370 nan 0.000 0.460 141 A N 0.430 123.311 122.820 0.102 0.000 1.897 141 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 141 A C 2.357 179.956 177.584 0.024 0.000 1.181 141 A CA 0.685 52.754 52.037 0.053 0.000 0.620 141 A CB -0.579 18.443 19.000 0.036 0.000 0.821 141 A HN 0.165 nan 8.150 nan 0.000 0.443 142 I N 0.151 120.705 120.570 -0.025 0.000 2.202 142 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 142 I C 1.997 178.136 176.117 0.037 0.000 1.091 142 I CA 1.123 62.397 61.300 -0.043 0.000 1.368 142 I CB -0.413 37.476 38.000 -0.184 0.000 1.058 142 I HN 0.277 nan 8.210 nan 0.000 0.410 143 N N 1.171 119.921 118.700 0.084 0.000 2.223 143 N HA -0.123 4.617 4.740 -0.001 0.000 0.185 143 N C 1.869 177.432 175.510 0.088 0.000 1.016 143 N CA 1.483 54.599 53.050 0.110 0.000 0.863 143 N CB -0.378 38.192 38.487 0.139 0.000 0.983 143 N HN 0.357 nan 8.380 nan 0.000 0.429 144 A N 1.128 123.995 122.820 0.079 0.000 1.902 144 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 144 A C 2.315 179.944 177.584 0.075 0.000 1.181 144 A CA 0.955 53.032 52.037 0.067 0.000 0.623 144 A CB -0.596 18.439 19.000 0.059 0.000 0.818 144 A HN 0.206 nan 8.150 nan 0.000 0.443 145 I N -0.460 120.165 120.570 0.091 0.000 2.233 145 I HA -0.211 3.959 4.170 -0.001 0.000 0.243 145 I C 2.961 179.201 176.117 0.204 0.000 1.093 145 I CA 0.957 62.345 61.300 0.148 0.000 1.380 145 I CB -0.331 37.739 38.000 0.116 0.000 1.067 145 I HN 0.338 nan 8.210 nan 0.000 0.413 146 A N -0.254 122.648 122.820 0.138 0.000 1.933 146 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 146 A C 2.485 180.150 177.584 0.136 0.000 1.175 146 A CA 2.242 54.362 52.037 0.138 0.000 0.628 146 A CB -0.757 18.301 19.000 0.097 0.000 0.814 146 A HN 0.401 nan 8.150 nan 0.000 0.444 147 S N -0.564 115.194 115.700 0.097 0.000 2.406 147 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 147 S C 2.057 176.672 174.600 0.025 0.000 1.020 147 S CA 1.671 59.908 58.200 0.061 0.000 0.965 147 S CB -0.328 62.901 63.200 0.048 0.000 0.798 147 S HN 0.618 nan 8.310 nan 0.000 0.488 148 K N -0.779 119.623 120.400 0.004 0.000 2.152 148 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 148 K C 0.645 177.044 176.600 -0.334 0.000 1.048 148 K CA 1.515 57.704 56.287 -0.162 0.000 0.933 148 K CB -0.179 32.201 32.500 -0.201 0.000 0.721 148 K HN 0.557 nan 8.250 nan 0.000 0.447 149 Y N -0.516 119.791 120.300 0.011 0.000 2.555 149 Y HA 0.270 4.820 4.550 -0.001 0.000 0.259 149 Y C 0.857 176.763 175.900 0.010 0.000 1.179 149 Y CA 0.045 58.150 58.100 0.009 0.000 1.230 149 Y CB 1.158 39.621 38.460 0.006 0.000 1.146 149 Y HN 0.220 nan 8.280 nan 0.000 0.526 150 G N 1.656 110.519 108.800 0.105 0.000 2.323 150 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.292 150 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.292 150 G C -0.225 174.725 174.900 0.082 0.000 1.040 150 G CA 0.202 45.346 45.100 0.075 0.000 0.942 150 G HN 0.387 nan 8.290 nan 0.000 0.506 151 I N 1.492 122.120 120.570 0.097 0.000 2.404 151 I HA 0.363 4.532 4.170 -0.001 0.000 0.293 151 I C -1.645 174.511 176.117 0.065 0.000 0.992 151 I CA -2.639 58.706 61.300 0.074 0.000 1.149 151 I CB 2.099 40.142 38.000 0.071 0.000 1.315 151 I HN -0.058 nan 8.210 nan 0.000 0.446 152 P HA 0.145 nan 4.420 nan 0.000 0.272 152 P C -0.871 176.468 177.300 0.064 0.000 1.223 152 P CA -0.169 62.965 63.100 0.056 0.000 0.784 152 P CB 1.297 33.024 31.700 0.045 0.000 0.923 153 V N 4.107 124.070 119.914 0.082 0.000 2.409 153 V HA 0.345 4.464 4.120 -0.001 0.000 0.291 153 V C 0.410 176.573 176.094 0.116 0.000 1.020 153 V CA -0.557 61.811 62.300 0.114 0.000 0.848 153 V CB 1.393 33.319 31.823 0.171 0.000 0.990 153 V HN 0.370 nan 8.190 nan 0.000 0.430 154 I N 3.845 124.484 120.570 0.115 0.000 2.328 154 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 154 I C 0.464 176.673 176.117 0.154 0.000 1.012 154 I CA -0.265 61.097 61.300 0.102 0.000 1.195 154 I CB 1.305 39.348 38.000 0.073 0.000 1.350 154 I HN 0.671 nan 8.210 nan 0.000 0.464 155 E N 5.769 126.049 120.200 0.133 0.000 2.265 155 E HA -0.037 4.312 4.350 -0.001 0.000 0.272 155 E C -0.543 176.142 176.600 0.142 0.000 1.067 155 E CA -0.465 56.048 56.400 0.188 0.000 0.900 155 E CB 0.664 30.323 29.700 -0.068 0.000 1.017 155 E HN 0.422 nan 8.360 nan 0.000 0.431 156 D N 4.118 124.610 120.400 0.153 0.000 2.435 156 D HA 0.122 4.761 4.640 -0.001 0.000 0.230 156 D C -0.194 176.176 176.300 0.118 0.000 1.215 156 D CA -0.098 53.968 54.000 0.109 0.000 0.947 156 D CB 0.565 41.416 40.800 0.084 0.000 1.048 156 D HN 0.458 nan 8.370 nan 0.000 0.512 157 A N 3.313 126.201 122.820 0.115 0.000 2.532 157 A HA 0.438 4.758 4.320 -0.001 0.000 0.273 157 A C 1.890 179.547 177.584 0.122 0.000 1.342 157 A CA 0.381 52.495 52.037 0.129 0.000 0.929 157 A CB -0.160 18.922 19.000 0.137 0.000 1.051 157 A HN 0.553 nan 8.150 nan 0.000 0.521 158 A N -0.074 122.790 122.820 0.073 0.000 1.986 158 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 158 A C 1.903 179.525 177.584 0.064 0.000 1.171 158 A CA 1.862 53.916 52.037 0.028 0.000 0.640 158 A CB -0.256 18.739 19.000 -0.008 0.000 0.811 158 A HN 0.624 nan 8.150 nan 0.000 0.451 159 Q N -1.055 118.802 119.800 0.096 0.000 2.247 159 Q HA 0.092 4.432 4.340 -0.001 0.000 0.211 159 Q C 1.052 177.156 176.000 0.172 0.000 0.861 159 Q CA 0.579 56.456 55.803 0.123 0.000 0.949 159 Q CB 0.441 29.244 28.738 0.109 0.000 1.115 159 Q HN 0.735 nan 8.270 nan 0.000 0.507 160 S N -1.172 114.640 115.700 0.188 0.000 2.730 160 S HA 0.195 4.665 4.470 -0.001 0.000 0.244 160 S C -0.078 174.658 174.600 0.227 0.000 1.022 160 S CA -0.647 57.664 58.200 0.185 0.000 1.014 160 S CB -0.082 63.199 63.200 0.135 0.000 0.963 160 S HN 0.190 nan 8.310 nan 0.000 0.540 161 F N 3.292 123.340 119.950 0.163 0.000 2.602 161 F HA 0.443 4.970 4.527 -0.000 0.000 0.385 161 F C 1.548 177.602 175.800 0.424 0.000 1.063 161 F CA 1.679 59.806 58.000 0.212 0.000 1.233 161 F CB 0.126 39.212 39.000 0.144 0.000 1.067 161 F HN 0.456 nan 8.300 nan 0.000 0.564 162 G N 3.171 111.925 108.800 -0.078 0.000 2.234 162 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.235 162 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.235 162 G C 0.344 175.285 174.900 0.070 0.000 0.997 162 G CA -0.077 45.180 45.100 0.261 0.000 0.623 162 G HN 1.226 nan 8.290 nan 0.000 0.514 163 A N -0.036 122.813 122.820 0.049 0.000 2.386 163 A HA 0.715 5.035 4.320 -0.001 0.000 0.246 163 A C 0.639 178.214 177.584 -0.015 0.000 1.089 163 A CA 1.307 53.356 52.037 0.020 0.000 0.790 163 A CB 0.526 19.555 19.000 0.049 0.000 1.042 163 A HN 1.160 nan 8.150 nan 0.000 0.497 164 S N -0.898 114.805 115.700 0.004 0.000 2.542 164 S HA 0.589 5.059 4.470 -0.001 0.000 0.293 164 S C -1.614 173.045 174.600 0.098 0.000 1.089 164 S CA -0.203 58.001 58.200 0.007 0.000 0.961 164 S CB 1.298 64.474 63.200 -0.040 0.000 1.062 164 S HN 0.652 nan 8.310 nan 0.000 0.483 165 Y N 2.562 122.843 120.300 -0.030 0.000 2.322 165 Y HA 0.359 4.909 4.550 -0.000 0.000 0.324 165 Y C -0.133 175.765 175.900 -0.004 0.000 1.027 165 Y CA -0.775 57.329 58.100 0.008 0.000 1.179 165 Y CB 0.451 38.947 38.460 0.061 0.000 1.136 165 Y HN 0.814 nan 8.280 nan 0.000 0.449 166 K N 4.716 124.865 120.400 -0.418 0.000 3.071 166 K HA -0.252 4.067 4.320 -0.001 0.000 0.262 166 K C 0.975 177.488 176.600 -0.146 0.000 0.977 166 K CA 1.115 57.210 56.287 -0.321 0.000 0.721 166 K CB -1.622 30.611 32.500 -0.446 0.000 1.293 166 K HN 1.369 nan 8.250 nan 0.000 0.475 167 G N -0.518 108.221 108.800 -0.101 0.000 2.179 167 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 167 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 167 G C -0.006 174.856 174.900 -0.064 0.000 0.977 167 G CA 0.787 45.841 45.100 -0.077 0.000 0.641 167 G HN 0.344 nan 8.290 nan 0.000 0.533 168 K N 0.056 120.438 120.400 -0.031 0.000 2.118 168 K HA 0.584 4.903 4.320 -0.001 0.000 0.254 168 K C 0.218 176.788 176.600 -0.049 0.000 0.961 168 K CA -1.085 55.182 56.287 -0.033 0.000 0.876 168 K CB 0.869 33.377 32.500 0.013 0.000 1.077 168 K HN -0.022 nan 8.250 nan 0.000 0.440 169 R N 0.774 121.204 120.500 -0.116 0.000 2.441 169 R HA 0.101 4.440 4.340 -0.001 0.000 0.284 169 R C 0.237 176.450 176.300 -0.145 0.000 1.070 169 R CA -0.378 55.628 56.100 -0.156 0.000 1.047 169 R CB 0.896 31.041 30.300 -0.260 0.000 1.016 169 R HN 0.635 nan 8.270 nan 0.000 0.477 170 S N 0.430 116.055 115.700 -0.124 0.000 2.561 170 S HA -0.089 4.381 4.470 -0.001 0.000 0.294 170 S C 0.548 175.020 174.600 -0.213 0.000 1.294 170 S CA 0.611 58.729 58.200 -0.138 0.000 1.055 170 S CB -0.023 63.144 63.200 -0.056 0.000 0.819 170 S HN 0.713 nan 8.310 nan 0.000 0.503 171 C N 2.565 121.742 119.300 -0.206 0.000 5.277 171 C HA -0.113 4.346 4.460 -0.001 0.000 0.225 171 C C 0.823 175.710 174.990 -0.171 0.000 1.237 171 C CA 0.636 59.533 59.018 -0.201 0.000 1.297 171 C CB -2.671 24.809 27.740 -0.434 0.000 1.947 171 C HN 0.949 nan 8.230 nan 0.000 0.642 172 N N 0.093 118.680 118.700 -0.188 0.000 2.497 172 N HA 0.503 5.243 4.740 -0.001 0.000 0.284 172 N C 0.384 175.806 175.510 -0.146 0.000 1.459 172 N CA -0.077 52.897 53.050 -0.126 0.000 0.899 172 N CB 0.069 38.494 38.487 -0.103 0.000 1.316 172 N HN 0.626 nan 8.380 nan 0.000 0.500 173 L N -1.345 119.716 121.223 -0.269 0.000 3.086 173 L HA 0.388 4.727 4.340 -0.001 0.000 0.274 173 L C 0.050 176.716 176.870 -0.341 0.000 1.184 173 L CA -0.104 54.520 54.840 -0.359 0.000 1.002 173 L CB 0.232 41.845 42.059 -0.743 0.000 1.383 173 L HN 0.169 nan 8.230 nan 0.000 0.582 174 S N -3.421 112.136 115.700 -0.238 0.000 2.661 174 S HA 0.263 4.733 4.470 -0.001 0.000 0.268 174 S C 0.569 175.157 174.600 -0.019 0.000 1.162 174 S CA -0.079 58.061 58.200 -0.100 0.000 0.817 174 S CB 1.247 64.381 63.200 -0.110 0.000 1.141 174 S HN -0.075 nan 8.310 nan 0.000 0.477 175 T N 0.425 114.998 114.554 0.032 0.000 2.653 175 T HA -0.005 4.344 4.350 -0.001 0.000 0.268 175 T C 0.831 175.564 174.700 0.055 0.000 1.035 175 T CA 2.079 64.208 62.100 0.048 0.000 1.154 175 T CB -0.455 68.447 68.868 0.056 0.000 0.862 175 T HN 1.153 nan 8.240 nan 0.000 0.441 176 V N -1.060 118.885 119.914 0.052 0.000 3.216 176 V HA 0.756 4.876 4.120 -0.001 0.000 0.302 176 V C -2.039 174.099 176.094 0.072 0.000 1.286 176 V CA -0.510 61.836 62.300 0.076 0.000 1.048 176 V CB 2.033 33.898 31.823 0.070 0.000 1.081 176 V HN 0.487 nan 8.190 nan 0.000 0.442 177 A N 2.870 125.766 122.820 0.126 0.000 2.539 177 A HA 0.893 5.213 4.320 -0.001 0.000 0.296 177 A C -1.080 176.623 177.584 0.198 0.000 1.073 177 A CA -0.378 51.743 52.037 0.139 0.000 0.700 177 A CB 1.757 20.828 19.000 0.119 0.000 1.296 177 A HN 1.220 nan 8.150 nan 0.000 0.405 178 C N 0.276 119.669 119.300 0.154 0.000 2.507 178 C HA 0.959 5.418 4.460 -0.001 0.000 0.319 178 C C 0.536 175.592 174.990 0.110 0.000 1.208 178 C CA -0.374 58.711 59.018 0.112 0.000 1.619 178 C CB 1.375 29.144 27.740 0.049 0.000 2.230 178 C HN 0.994 nan 8.230 nan 0.000 0.492 179 T N 0.408 114.982 114.554 0.033 0.000 2.865 179 T HA 0.704 5.054 4.350 -0.001 0.000 0.294 179 T C -1.115 173.374 174.700 -0.352 0.000 1.119 179 T CA -0.182 61.866 62.100 -0.087 0.000 1.007 179 T CB 1.769 70.642 68.868 0.007 0.000 1.225 179 T HN 0.791 nan 8.240 nan 0.000 0.515 180 S N 0.807 116.280 115.700 -0.377 0.000 2.500 180 S HA 0.629 5.098 4.470 -0.001 0.000 0.301 180 S C -0.854 173.477 174.600 -0.448 0.000 1.092 180 S CA -0.608 57.374 58.200 -0.363 0.000 1.030 180 S CB 0.374 63.511 63.200 -0.105 0.000 1.031 180 S HN 0.507 nan 8.310 nan 0.000 0.483 181 F N 3.731 123.669 119.950 -0.019 0.000 2.730 181 F HA 0.372 4.899 4.527 -0.001 0.000 0.295 181 F C 0.326 176.137 175.800 0.018 0.000 1.143 181 F CA -1.525 56.440 58.000 -0.059 0.000 1.367 181 F CB -0.630 38.289 39.000 -0.136 0.000 0.970 181 F HN 0.592 nan 8.300 nan 0.000 0.514 182 F N 3.296 123.275 119.950 0.049 0.000 2.628 182 F HA 0.089 4.616 4.527 -0.001 0.000 0.362 182 F C -1.301 174.543 175.800 0.074 0.000 1.148 182 F CA -1.618 56.409 58.000 0.045 0.000 1.352 182 F CB 0.732 39.727 39.000 -0.007 0.000 1.081 182 F HN -0.098 nan 8.300 nan 0.000 0.605 183 P HA -0.121 nan 4.420 nan 0.000 0.218 183 P C -0.197 177.098 177.300 -0.008 0.000 1.148 183 P CA 1.677 64.652 63.100 -0.208 0.000 0.822 183 P CB -0.024 31.504 31.700 -0.287 0.000 0.784 187 L N 1.374 122.520 121.223 -0.128 0.000 2.298 187 L HA 0.797 5.136 4.340 -0.001 0.000 0.284 187 L C -0.311 176.517 176.870 -0.071 0.000 1.013 187 L CA -0.185 54.419 54.840 -0.394 0.000 0.824 187 L CB 1.295 42.860 42.059 -0.824 0.000 1.221 187 L HN 0.228 nan 8.230 nan 0.000 0.418 188 G N 3.535 112.284 108.800 -0.084 0.000 2.638 188 G HA2 0.556 4.515 3.960 -0.001 0.000 0.302 188 G HA3 0.556 4.515 3.960 -0.001 0.000 0.302 188 G C -0.502 174.322 174.900 -0.125 0.000 1.365 188 G CA -0.242 44.856 45.100 -0.003 0.000 0.987 188 G HN 1.011 nan 8.290 nan 0.000 0.495 189 C N -0.200 119.043 119.300 -0.095 0.000 2.555 189 C HA 0.720 5.180 4.460 -0.001 0.000 0.364 189 C C 0.027 174.986 174.990 -0.051 0.000 2.249 189 C CA -0.974 57.926 59.018 -0.195 0.000 1.843 189 C CB 0.246 27.895 27.740 -0.151 0.000 1.954 189 C HN 0.571 nan 8.230 nan 0.000 0.458 190 Y N 1.216 121.463 120.300 -0.089 0.000 2.764 190 Y HA 0.594 5.144 4.550 -0.001 0.000 0.350 190 Y C 0.939 176.784 175.900 -0.090 0.000 0.982 190 Y CA 0.065 58.108 58.100 -0.095 0.000 1.431 190 Y CB 0.110 38.528 38.460 -0.070 0.000 1.326 190 Y HN 1.234 nan 8.280 nan 0.000 0.550 191 G N -1.108 107.714 108.800 0.036 0.000 2.335 191 G HA2 0.067 4.027 3.960 -0.001 0.000 0.291 191 G HA3 0.067 4.027 3.960 -0.001 0.000 0.291 191 G C -1.654 173.241 174.900 -0.009 0.000 1.261 191 G CA -0.967 44.133 45.100 -0.000 0.000 0.871 191 G HN -0.099 nan 8.290 nan 0.000 0.491 192 D N 0.313 120.739 120.400 0.043 0.000 2.304 192 D HA 0.559 5.198 4.640 -0.001 0.000 0.247 192 D C 0.418 176.776 176.300 0.098 0.000 1.089 192 D CA 1.177 55.234 54.000 0.096 0.000 0.910 192 D CB 1.557 42.425 40.800 0.113 0.000 1.199 192 D HN 0.928 nan 8.370 nan 0.000 0.426 193 G N -0.716 108.161 108.800 0.129 0.000 2.579 193 G HA2 0.585 4.545 3.960 -0.001 0.000 0.292 193 G HA3 0.585 4.545 3.960 -0.001 0.000 0.292 193 G C -0.954 173.989 174.900 0.071 0.000 1.484 193 G CA -0.345 44.855 45.100 0.166 0.000 0.813 193 G HN 0.636 nan 8.290 nan 0.000 0.515 194 G N -1.452 107.350 108.800 0.004 0.000 2.606 194 G HA2 1.052 5.012 3.960 -0.001 0.000 0.300 194 G HA3 1.052 5.012 3.960 -0.001 0.000 0.300 194 G C -1.062 173.669 174.900 -0.282 0.000 1.360 194 G CA 0.328 45.192 45.100 -0.393 0.000 0.783 194 G HN 2.115 nan 8.290 nan 0.000 0.484 195 A N -1.110 121.492 122.820 -0.364 0.000 2.601 195 A HA 0.813 5.133 4.320 -0.001 0.000 0.291 195 A C -1.697 175.726 177.584 -0.269 0.000 1.075 195 A CA -0.546 51.334 52.037 -0.263 0.000 0.671 195 A CB 1.036 19.896 19.000 -0.233 0.000 1.277 195 A HN 0.963 nan 8.150 nan 0.000 0.417 196 I N 0.147 120.486 120.570 -0.384 0.000 2.545 196 I HA 0.613 4.783 4.170 -0.001 0.000 0.292 196 I C -1.452 174.408 176.117 -0.429 0.000 1.040 196 I CA -0.328 60.833 61.300 -0.233 0.000 1.068 196 I CB 2.005 39.935 38.000 -0.116 0.000 1.251 196 I HN 0.553 nan 8.210 nan 0.000 0.424 197 F N 2.705 122.706 119.950 0.085 0.000 2.551 197 F HA 0.741 5.268 4.527 0.000 0.000 0.316 197 F C 0.233 176.094 175.800 0.101 0.000 1.089 197 F CA -0.645 57.425 58.000 0.116 0.000 0.915 197 F CB 2.384 41.463 39.000 0.132 0.000 1.186 197 F HN 0.291 nan 8.300 nan 0.000 0.456 198 T N 0.457 115.200 114.554 0.316 0.000 2.786 198 T HA 0.270 4.620 4.350 -0.001 0.000 0.316 198 T C -0.470 174.401 174.700 0.284 0.000 1.503 198 T CA -0.648 61.599 62.100 0.244 0.000 1.019 198 T CB 1.290 70.265 68.868 0.179 0.000 1.415 198 T HN 0.565 nan 8.240 nan 0.000 0.496 199 N N 1.284 120.106 118.700 0.203 0.000 2.236 199 N HA 0.118 4.857 4.740 -0.001 0.000 0.196 199 N C -0.426 175.233 175.510 0.247 0.000 1.114 199 N CA -0.028 53.124 53.050 0.170 0.000 0.859 199 N CB 0.443 38.975 38.487 0.075 0.000 0.982 199 N HN 0.608 nan 8.380 nan 0.000 0.493 200 D N 1.310 121.848 120.400 0.230 0.000 2.316 200 D HA 0.038 4.677 4.640 -0.001 0.000 0.245 200 D C 0.134 176.518 176.300 0.139 0.000 1.171 200 D CA -0.230 53.865 54.000 0.158 0.000 0.856 200 D CB 1.217 42.071 40.800 0.089 0.000 1.090 200 D HN -0.064 nan 8.370 nan 0.000 0.476 201 D N 3.348 123.836 120.400 0.145 0.000 2.104 201 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 201 D C 1.495 177.730 176.300 -0.109 0.000 0.994 201 D CA 1.248 55.259 54.000 0.019 0.000 0.830 201 D CB 0.295 41.148 40.800 0.090 0.000 0.959 201 D HN 0.643 nan 8.370 nan 0.000 0.452 202 E N -0.016 120.162 120.200 -0.036 0.000 2.072 202 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 202 E C 2.170 178.737 176.600 -0.056 0.000 0.985 202 E CA 0.235 56.609 56.400 -0.042 0.000 0.801 202 E CB -0.103 29.591 29.700 -0.010 0.000 0.750 202 E HN 0.091 nan 8.360 nan 0.000 0.452 203 L N 1.131 122.332 121.223 -0.037 0.000 2.046 203 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 203 L C 2.258 179.081 176.870 -0.078 0.000 1.077 203 L CA 1.827 56.647 54.840 -0.034 0.000 0.747 203 L CB -0.533 41.528 42.059 0.003 0.000 0.896 203 L HN 0.035 nan 8.230 nan 0.000 0.432 204 A N -1.965 120.763 122.820 -0.153 0.000 1.933 204 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 204 A C 2.290 179.730 177.584 -0.240 0.000 1.175 204 A CA 2.267 54.147 52.037 -0.262 0.000 0.628 204 A CB -1.081 17.499 19.000 -0.700 0.000 0.814 204 A HN 0.481 nan 8.150 nan 0.000 0.444 205 T N 0.059 114.478 114.554 -0.225 0.000 2.737 205 T HA 0.023 4.373 4.350 -0.001 0.000 0.265 205 T C 2.261 176.905 174.700 -0.093 0.000 1.038 205 T CA 1.547 63.554 62.100 -0.154 0.000 1.144 205 T CB -0.423 68.373 68.868 -0.119 0.000 0.866 205 T HN 0.587 nan 8.240 nan 0.000 0.434 206 A N 1.006 123.782 122.820 -0.074 0.000 1.902 206 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 206 A C 2.278 179.835 177.584 -0.045 0.000 1.181 206 A CA 1.203 53.212 52.037 -0.046 0.000 0.623 206 A CB -0.778 18.202 19.000 -0.033 0.000 0.818 206 A HN 0.518 nan 8.150 nan 0.000 0.443 207 I N -1.163 119.373 120.570 -0.056 0.000 2.226 207 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 207 I C 2.743 178.827 176.117 -0.055 0.000 1.100 207 I CA 1.672 62.942 61.300 -0.051 0.000 1.374 207 I CB -0.276 37.692 38.000 -0.053 0.000 1.057 207 I HN 0.360 nan 8.210 nan 0.000 0.413 208 R N 0.694 121.153 120.500 -0.068 0.000 2.092 208 R HA -0.197 4.143 4.340 -0.001 0.000 0.231 208 R C 2.292 178.569 176.300 -0.038 0.000 1.119 208 R CA 1.480 57.546 56.100 -0.057 0.000 0.970 208 R CB -0.065 30.195 30.300 -0.067 0.000 0.864 208 R HN 0.418 nan 8.270 nan 0.000 0.440 209 Q N 0.111 119.891 119.800 -0.033 0.000 2.050 209 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 209 Q C 2.175 178.175 176.000 -0.000 0.000 0.980 209 Q CA 1.786 57.582 55.803 -0.011 0.000 0.840 209 Q CB -0.087 28.645 28.738 -0.010 0.000 0.898 209 Q HN 0.398 nan 8.270 nan 0.000 0.424 210 I N 0.465 121.027 120.570 -0.013 0.000 2.226 210 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 210 I C 2.110 178.207 176.117 -0.034 0.000 1.100 210 I CA 1.018 62.310 61.300 -0.013 0.000 1.374 210 I CB -0.258 37.730 38.000 -0.020 0.000 1.057 210 I HN 0.151 nan 8.210 nan 0.000 0.413 211 A N 0.012 122.804 122.820 -0.046 0.000 2.239 211 A HA 0.004 4.324 4.320 -0.001 0.000 0.209 211 A C 1.201 178.731 177.584 -0.089 0.000 1.171 211 A CA 0.725 52.720 52.037 -0.069 0.000 0.768 211 A CB -0.175 18.790 19.000 -0.059 0.000 0.790 211 A HN 0.230 nan 8.150 nan 0.000 0.478 212 R N -0.134 120.337 120.500 -0.048 0.000 2.881 212 R HA 0.196 4.536 4.340 -0.001 0.000 0.331 212 R C -0.713 175.660 176.300 0.122 0.000 1.207 212 R CA -0.531 55.569 56.100 -0.001 0.000 1.265 212 R CB -0.729 29.589 30.300 0.030 0.000 1.351 212 R HN 0.555 nan 8.270 nan 0.000 0.613 213 H N -0.122 118.999 119.070 0.085 0.000 2.899 213 H HA -0.195 4.362 4.556 0.001 0.000 0.282 213 H C 0.971 176.418 175.328 0.197 0.000 1.198 213 H CA 1.139 57.272 56.048 0.142 0.000 1.140 213 H CB -1.283 28.619 29.762 0.233 0.000 1.317 213 H HN 0.747 nan 8.280 nan 0.000 0.375 214 G N 0.409 109.312 108.800 0.172 0.000 2.168 214 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.257 214 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.257 214 G C 0.203 175.156 174.900 0.089 0.000 0.997 214 G CA 0.803 45.972 45.100 0.116 0.000 0.708 214 G HN 0.602 nan 8.290 nan 0.000 0.520 215 Q N 0.016 119.863 119.800 0.079 0.000 2.288 215 Q HA 0.413 4.753 4.340 -0.001 0.000 0.254 215 Q C 1.044 177.038 176.000 -0.010 0.000 0.932 215 Q CA 0.226 56.008 55.803 -0.035 0.000 0.902 215 Q CB 0.713 29.415 28.738 -0.061 0.000 1.203 215 Q HN 0.486 nan 8.270 nan 0.000 0.415 216 D N 1.736 122.140 120.400 0.007 0.000 2.367 216 D HA -0.004 4.636 4.640 -0.001 0.000 0.207 216 D C 0.046 176.365 176.300 0.032 0.000 1.034 216 D CA 0.248 54.269 54.000 0.036 0.000 0.861 216 D CB 0.388 41.231 40.800 0.072 0.000 0.943 216 D HN 0.493 nan 8.370 nan 0.000 0.515 217 R N -1.565 118.950 120.500 0.025 0.000 2.733 217 R HA 0.419 4.758 4.340 -0.001 0.000 0.272 217 R C -0.895 175.373 176.300 -0.054 0.000 1.029 217 R CA -1.106 54.987 56.100 -0.012 0.000 0.888 217 R CB 0.981 31.275 30.300 -0.010 0.000 1.251 217 R HN -0.167 nan 8.270 nan 0.000 0.464 218 R N 1.142 121.583 120.500 -0.098 0.000 2.486 218 R HA -0.058 4.282 4.340 -0.001 0.000 0.303 218 R C -0.576 175.676 176.300 -0.081 0.000 0.958 218 R CA 0.987 56.967 56.100 -0.200 0.000 1.077 218 R CB -0.286 29.811 30.300 -0.338 0.000 0.921 218 R HN 0.808 nan 8.270 nan 0.000 0.406 219 Y N 0.325 120.523 120.300 -0.170 0.000 4.569 219 Y HA -0.359 4.192 4.550 0.001 0.000 0.237 219 Y C -0.146 175.671 175.900 -0.138 0.000 1.090 219 Y CA 0.414 58.438 58.100 -0.126 0.000 2.052 219 Y CB -1.477 36.997 38.460 0.023 0.000 1.621 219 Y HN 0.713 nan 8.280 nan 0.000 0.682 220 H N 1.282 120.193 119.070 -0.265 0.000 2.792 220 H HA 0.282 4.837 4.556 -0.001 0.000 0.298 220 H C -0.599 174.580 175.328 -0.248 0.000 1.042 220 H CA -0.507 55.439 56.048 -0.170 0.000 1.300 220 H CB 0.533 30.254 29.762 -0.068 0.000 1.431 220 H HN 0.231 nan 8.280 nan 0.000 0.496 221 H N 7.660 126.586 119.070 -0.241 0.000 2.661 221 H HA 0.100 4.655 4.556 -0.001 0.000 0.290 221 H C 1.446 176.629 175.328 -0.242 0.000 1.082 221 H CA -0.256 55.702 56.048 -0.150 0.000 1.234 221 H CB 1.313 31.044 29.762 -0.052 0.000 1.387 221 H HN 0.692 nan 8.280 nan 0.000 0.476 222 I N 0.266 120.751 120.570 -0.142 0.000 3.783 222 I HA 0.195 4.365 4.170 -0.001 0.000 0.310 222 I C 0.557 176.649 176.117 -0.042 0.000 1.274 222 I CA 0.109 61.327 61.300 -0.136 0.000 1.294 222 I CB 0.280 38.212 38.000 -0.114 0.000 1.051 222 I HN 0.218 nan 8.210 nan 0.000 0.435 223 R N 0.278 120.775 120.500 -0.005 0.000 2.781 223 R HA 0.590 4.929 4.340 -0.001 0.000 0.269 223 R C -1.316 174.998 176.300 0.023 0.000 1.025 223 R CA -0.864 55.239 56.100 0.004 0.000 0.914 223 R CB 1.547 31.847 30.300 0.001 0.000 1.236 223 R HN -0.132 nan 8.270 nan 0.000 0.465 224 V N 1.335 121.256 119.914 0.012 0.000 2.529 224 V HA 0.376 4.496 4.120 -0.001 0.000 0.292 224 V C 0.725 176.832 176.094 0.022 0.000 1.028 224 V CA 1.163 63.471 62.300 0.014 0.000 1.074 224 V CB 0.669 32.492 31.823 0.001 0.000 0.958 224 V HN 0.905 nan 8.190 nan 0.000 0.481 225 G N 3.500 112.324 108.800 0.039 0.000 3.176 225 G HA2 0.843 4.803 3.960 -0.001 0.000 0.272 225 G HA3 0.843 4.803 3.960 -0.001 0.000 0.272 225 G C -0.863 174.041 174.900 0.007 0.000 1.349 225 G CA 0.004 45.122 45.100 0.030 0.000 0.953 225 G HN 1.084 nan 8.290 nan 0.000 0.559 226 V N -2.736 117.139 119.914 -0.065 0.000 3.182 226 V HA 0.729 4.849 4.120 -0.001 0.000 0.308 226 V C -1.127 174.736 176.094 -0.386 0.000 1.240 226 V CA -1.359 60.864 62.300 -0.129 0.000 1.063 226 V CB 1.974 33.747 31.823 -0.083 0.000 1.076 226 V HN 0.641 nan 8.190 nan 0.000 0.446 227 N N 1.570 120.045 118.700 -0.374 0.000 2.500 227 N HA 0.450 5.189 4.740 -0.001 0.000 0.236 227 N C -0.876 174.531 175.510 -0.170 0.000 1.022 227 N CA 0.349 53.144 53.050 -0.425 0.000 0.935 227 N CB 1.005 39.370 38.487 -0.204 0.000 1.147 227 N HN 0.895 nan 8.380 nan 0.000 0.512 228 S N 3.955 119.569 115.700 -0.144 0.000 2.389 228 S HA 0.475 4.944 4.470 -0.001 0.000 0.201 228 S C -0.799 173.773 174.600 -0.046 0.000 1.422 228 S CA -0.696 57.462 58.200 -0.070 0.000 1.216 228 S CB 0.032 63.194 63.200 -0.063 0.000 1.130 228 S HN 0.545 nan 8.310 nan 0.000 0.465 229 R N 1.595 122.083 120.500 -0.021 0.000 2.803 229 R HA 0.553 4.892 4.340 -0.001 0.000 0.276 229 R C -1.247 175.064 176.300 0.019 0.000 0.978 229 R CA -1.011 55.089 56.100 -0.001 0.000 0.939 229 R CB 1.609 31.916 30.300 0.012 0.000 1.179 229 R HN 0.439 nan 8.270 nan 0.000 0.472 230 L N 2.299 123.538 121.223 0.026 0.000 2.281 230 L HA 0.220 4.560 4.340 -0.001 0.000 0.285 230 L C -0.714 176.178 176.870 0.037 0.000 1.074 230 L CA -0.151 54.714 54.840 0.042 0.000 0.817 230 L CB 0.697 42.788 42.059 0.053 0.000 1.168 230 L HN 0.444 nan 8.230 nan 0.000 0.434 231 D N 3.299 123.725 120.400 0.044 0.000 2.472 231 D HA -0.008 4.631 4.640 -0.001 0.000 0.237 231 D C 1.249 177.584 176.300 0.058 0.000 1.141 231 D CA 0.325 54.361 54.000 0.060 0.000 0.875 231 D CB 1.090 41.927 40.800 0.060 0.000 1.192 231 D HN 0.684 nan 8.370 nan 0.000 0.450 232 T N 1.811 116.419 114.554 0.090 0.000 2.699 232 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 232 T C 1.979 176.727 174.700 0.079 0.000 1.036 232 T CA 0.720 62.876 62.100 0.093 0.000 1.147 232 T CB -0.121 68.837 68.868 0.149 0.000 0.862 232 T HN 0.223 nan 8.240 nan 0.000 0.446 233 L N 0.851 122.133 121.223 0.099 0.000 2.042 233 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 233 L C 2.702 179.576 176.870 0.007 0.000 1.076 233 L CA 1.617 56.495 54.840 0.063 0.000 0.749 233 L CB -0.485 41.616 42.059 0.069 0.000 0.893 233 L HN 0.147 nan 8.230 nan 0.000 0.432 234 Q N -1.049 118.750 119.800 -0.002 0.000 2.119 234 Q HA -0.059 4.281 4.340 -0.001 0.000 0.201 234 Q C 2.361 178.292 176.000 -0.114 0.000 0.972 234 Q CA 1.404 57.174 55.803 -0.055 0.000 0.847 234 Q CB -0.573 28.148 28.738 -0.027 0.000 0.903 234 Q HN 0.586 nan 8.270 nan 0.000 0.433 235 A N 1.239 124.009 122.820 -0.083 0.000 1.908 235 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 235 A C 2.330 179.848 177.584 -0.110 0.000 1.181 235 A CA 1.976 53.945 52.037 -0.114 0.000 0.627 235 A CB -0.666 18.296 19.000 -0.063 0.000 0.818 235 A HN 0.358 nan 8.150 nan 0.000 0.445 236 A N -0.355 122.427 122.820 -0.063 0.000 1.930 236 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 236 A C 2.087 179.612 177.584 -0.098 0.000 1.175 236 A CA 1.458 53.461 52.037 -0.056 0.000 0.627 236 A CB -0.550 18.437 19.000 -0.021 0.000 0.815 236 A HN 0.501 nan 8.150 nan 0.000 0.443 237 I N -0.627 119.863 120.570 -0.134 0.000 2.315 237 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 237 I C 2.200 178.151 176.117 -0.278 0.000 1.117 237 I CA 0.887 62.056 61.300 -0.218 0.000 1.404 237 I CB -0.173 37.652 38.000 -0.291 0.000 1.071 237 I HN 0.263 nan 8.210 nan 0.000 0.419 238 L N -0.028 121.024 121.223 -0.285 0.000 2.217 238 L HA -0.165 4.174 4.340 -0.001 0.000 0.211 238 L C 2.394 179.112 176.870 -0.255 0.000 1.107 238 L CA 0.823 55.457 54.840 -0.343 0.000 0.783 238 L CB -0.274 41.498 42.059 -0.477 0.000 0.919 238 L HN 0.263 nan 8.230 nan 0.000 0.442 239 L N 0.165 121.282 121.223 -0.177 0.000 1.994 239 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 239 L C -0.145 176.677 176.870 -0.080 0.000 1.071 239 L CA 1.554 56.325 54.840 -0.114 0.000 0.745 239 L CB -1.760 40.256 42.059 -0.072 0.000 0.892 239 L HN 0.238 nan 8.230 nan 0.000 0.431 240 P HA -0.151 nan 4.420 nan 0.000 0.219 240 P C 1.193 178.473 177.300 -0.033 0.000 1.150 240 P CA 1.392 64.468 63.100 -0.040 0.000 0.814 240 P CB 0.020 31.695 31.700 -0.041 0.000 0.787 241 K N -0.555 119.794 120.400 -0.086 0.000 2.057 241 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 241 K C 2.101 178.683 176.600 -0.029 0.000 1.050 241 K CA 0.835 57.081 56.287 -0.069 0.000 0.935 241 K CB -0.712 31.684 32.500 -0.173 0.000 0.715 241 K HN 0.041 nan 8.250 nan 0.000 0.439 242 L N 1.739 122.908 121.223 -0.089 0.000 2.141 242 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 242 L C 2.127 179.047 176.870 0.085 0.000 1.094 242 L CA 1.682 56.491 54.840 -0.051 0.000 0.763 242 L CB -0.298 41.687 42.059 -0.123 0.000 0.908 242 L HN 0.166 nan 8.230 nan 0.000 0.437 243 E N 0.089 120.325 120.200 0.060 0.000 2.110 243 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 243 E C 1.901 178.575 176.600 0.124 0.000 0.988 243 E CA 1.799 58.251 56.400 0.086 0.000 0.804 243 E CB -0.217 29.514 29.700 0.052 0.000 0.745 243 E HN 0.742 nan 8.360 nan 0.000 0.458 244 I N -2.208 118.447 120.570 0.141 0.000 3.928 244 I HA 0.175 4.344 4.170 -0.001 0.000 0.335 244 I C 1.568 177.821 176.117 0.228 0.000 1.325 244 I CA -0.326 61.075 61.300 0.167 0.000 1.107 244 I CB -0.184 37.917 38.000 0.167 0.000 1.014 244 I HN 0.017 nan 8.210 nan 0.000 0.400 245 F N 2.657 122.649 119.950 0.071 0.000 2.113 245 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 245 F C 2.430 178.300 175.800 0.117 0.000 1.103 245 F CA 1.618 59.661 58.000 0.073 0.000 1.248 245 F CB 0.160 39.166 39.000 0.010 0.000 0.999 245 F HN 0.060 nan 8.300 nan 0.000 0.475 246 E N 0.223 120.448 120.200 0.041 0.000 2.097 246 E HA -0.341 4.009 4.350 -0.001 0.000 0.196 246 E C 2.074 178.630 176.600 -0.074 0.000 1.000 246 E CA 1.736 58.111 56.400 -0.042 0.000 0.804 246 E CB -0.519 29.242 29.700 0.101 0.000 0.740 246 E HN 0.632 nan 8.360 nan 0.000 0.454 247 E N 1.052 121.254 120.200 0.004 0.000 2.153 247 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 247 E C 1.709 178.287 176.600 -0.036 0.000 0.988 247 E CA 1.039 57.444 56.400 0.008 0.000 0.811 247 E CB 0.079 29.818 29.700 0.064 0.000 0.746 247 E HN 0.297 nan 8.360 nan 0.000 0.466 248 E N 0.208 120.378 120.200 -0.050 0.000 2.152 248 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 248 E C 2.182 178.687 176.600 -0.159 0.000 0.983 248 E CA 0.724 57.060 56.400 -0.108 0.000 0.818 248 E CB 0.002 29.713 29.700 0.019 0.000 0.758 248 E HN 0.396 nan 8.360 nan 0.000 0.467 249 I N 1.235 121.649 120.570 -0.260 0.000 2.208 249 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 249 I C 2.543 178.602 176.117 -0.096 0.000 1.097 249 I CA 1.027 62.195 61.300 -0.219 0.000 1.363 249 I CB -0.308 37.508 38.000 -0.306 0.000 1.051 249 I HN 0.086 nan 8.210 nan 0.000 0.413 250 A N 1.047 123.813 122.820 -0.090 0.000 1.873 250 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 250 A C 2.302 179.849 177.584 -0.062 0.000 1.186 250 A CA 1.257 53.261 52.037 -0.056 0.000 0.616 250 A CB -0.860 18.115 19.000 -0.042 0.000 0.823 250 A HN 0.355 nan 8.150 nan 0.000 0.442 251 L N -1.015 120.155 121.223 -0.090 0.000 2.043 251 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 251 L C 2.883 179.677 176.870 -0.126 0.000 1.075 251 L CA 1.816 56.583 54.840 -0.123 0.000 0.752 251 L CB -0.549 41.383 42.059 -0.213 0.000 0.891 251 L HN 0.369 nan 8.230 nan 0.000 0.432 252 R N -0.483 119.955 120.500 -0.103 0.000 2.083 252 R HA -0.187 4.153 4.340 -0.001 0.000 0.237 252 R C 2.426 178.683 176.300 -0.071 0.000 1.137 252 R CA 1.370 57.434 56.100 -0.060 0.000 0.951 252 R CB -0.311 30.017 30.300 0.047 0.000 0.851 252 R HN 0.413 nan 8.270 nan 0.000 0.434 253 Q N 0.836 120.631 119.800 -0.008 0.000 2.152 253 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 253 Q C 1.783 177.736 176.000 -0.078 0.000 0.985 253 Q CA 1.622 57.423 55.803 -0.002 0.000 0.863 253 Q CB -0.195 28.564 28.738 0.036 0.000 0.904 253 Q HN 0.407 nan 8.270 nan 0.000 0.422 254 K N -0.013 120.335 120.400 -0.087 0.000 2.167 254 K HA 0.003 4.323 4.320 -0.001 0.000 0.203 254 K C 2.230 178.742 176.600 -0.146 0.000 1.052 254 K CA 0.613 56.842 56.287 -0.097 0.000 0.956 254 K CB 0.144 32.595 32.500 -0.081 0.000 0.735 254 K HN -0.034 nan 8.250 nan 0.000 0.451 255 V N 1.528 121.334 119.914 -0.181 0.000 2.270 255 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 255 V C 2.367 178.317 176.094 -0.240 0.000 1.043 255 V CA 2.071 64.228 62.300 -0.238 0.000 1.014 255 V CB -0.663 31.020 31.823 -0.234 0.000 0.645 255 V HN 0.329 nan 8.190 nan 0.000 0.447 256 A N 0.173 122.817 122.820 -0.293 0.000 1.892 256 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 256 A C 2.427 179.947 177.584 -0.107 0.000 1.188 256 A CA 2.555 54.385 52.037 -0.345 0.000 0.631 256 A CB -0.948 17.459 19.000 -0.989 0.000 0.822 256 A HN 0.605 nan 8.150 nan 0.000 0.447 257 A N -0.612 122.152 122.820 -0.094 0.000 1.902 257 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 257 A C 1.978 179.539 177.584 -0.040 0.000 1.181 257 A CA 2.176 54.197 52.037 -0.027 0.000 0.623 257 A CB -0.493 18.490 19.000 -0.028 0.000 0.818 257 A HN 0.566 nan 8.150 nan 0.000 0.443 258 E N -1.034 119.101 120.200 -0.107 0.000 2.110 258 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 258 E C 1.632 178.143 176.600 -0.149 0.000 0.988 258 E CA 1.431 57.744 56.400 -0.146 0.000 0.804 258 E CB -0.484 29.086 29.700 -0.217 0.000 0.745 258 E HN 0.652 nan 8.360 nan 0.000 0.458 259 Y N 0.788 120.934 120.300 -0.256 0.000 2.181 259 Y HA -0.151 4.399 4.550 -0.001 0.000 0.288 259 Y C 2.034 177.895 175.900 -0.066 0.000 1.146 259 Y CA 1.734 59.656 58.100 -0.298 0.000 1.164 259 Y CB -0.410 37.536 38.460 -0.858 0.000 0.982 259 Y HN 0.135 nan 8.280 nan 0.000 0.515 260 D N -0.575 119.933 120.400 0.179 0.000 2.097 260 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 260 D C 2.167 178.539 176.300 0.119 0.000 0.989 260 D CA 1.027 55.149 54.000 0.203 0.000 0.827 260 D CB -0.498 40.401 40.800 0.164 0.000 0.966 260 D HN 0.236 nan 8.370 nan 0.000 0.456 261 L N 0.316 121.577 121.223 0.063 0.000 2.027 261 L HA -0.099 4.241 4.340 -0.001 0.000 0.206 261 L C 2.094 178.983 176.870 0.033 0.000 1.074 261 L CA 1.603 56.465 54.840 0.036 0.000 0.745 261 L CB -0.577 41.487 42.059 0.007 0.000 0.898 261 L HN -0.129 nan 8.230 nan 0.000 0.433 262 S N -0.339 115.372 115.700 0.018 0.000 2.382 262 S HA -0.130 4.340 4.470 -0.001 0.000 0.228 262 S C 1.923 176.555 174.600 0.053 0.000 1.027 262 S CA 1.696 59.905 58.200 0.015 0.000 0.991 262 S CB -0.460 62.723 63.200 -0.028 0.000 0.823 262 S HN 0.437 nan 8.310 nan 0.000 0.469 263 L N 0.575 121.857 121.223 0.098 0.000 2.072 263 L HA -0.058 4.282 4.340 -0.001 0.000 0.205 263 L C 2.387 179.311 176.870 0.090 0.000 1.079 263 L CA 1.021 55.930 54.840 0.115 0.000 0.752 263 L CB -0.374 41.791 42.059 0.176 0.000 0.906 263 L HN 0.139 nan 8.230 nan 0.000 0.436 264 K N 0.233 120.686 120.400 0.087 0.000 2.074 264 K HA -0.230 4.090 4.320 -0.001 0.000 0.209 264 K C 2.113 178.743 176.600 0.050 0.000 1.048 264 K CA 1.494 57.822 56.287 0.069 0.000 0.926 264 K CB -0.268 32.271 32.500 0.065 0.000 0.713 264 K HN 0.309 nan 8.250 nan 0.000 0.444 265 Q N -0.255 119.570 119.800 0.042 0.000 2.226 265 Q HA -0.094 4.245 4.340 -0.001 0.000 0.204 265 Q C 1.357 177.375 176.000 0.030 0.000 0.975 265 Q CA 1.441 57.262 55.803 0.030 0.000 0.866 265 Q CB 0.078 28.828 28.738 0.020 0.000 0.915 265 Q HN 0.336 nan 8.270 nan 0.000 0.440 266 V N -4.140 115.796 119.914 0.038 0.000 3.271 266 V HA 0.498 4.617 4.120 -0.001 0.000 0.327 266 V C 0.872 176.990 176.094 0.040 0.000 1.389 266 V CA 0.290 62.612 62.300 0.036 0.000 1.156 266 V CB -0.166 31.679 31.823 0.037 0.000 1.103 266 V HN 0.327 nan 8.190 nan 0.000 0.453 267 G N 1.111 109.937 108.800 0.043 0.000 2.160 267 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.251 267 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.251 267 G C -0.082 174.848 174.900 0.050 0.000 1.008 267 G CA 0.558 45.683 45.100 0.042 0.000 0.724 267 G HN 0.642 nan 8.290 nan 0.000 0.514 268 I N 1.319 121.926 120.570 0.063 0.000 2.353 268 I HA 0.486 4.655 4.170 -0.001 0.000 0.293 268 I C 1.363 177.531 176.117 0.085 0.000 0.992 268 I CA -0.406 60.937 61.300 0.072 0.000 1.268 268 I CB 1.453 39.502 38.000 0.082 0.000 1.387 268 I HN 0.140 nan 8.210 nan 0.000 0.478 269 G N 3.969 112.815 108.800 0.077 0.000 2.432 269 G HA2 0.378 4.337 3.960 -0.001 0.000 0.239 269 G HA3 0.378 4.337 3.960 -0.001 0.000 0.239 269 G C 0.032 174.993 174.900 0.101 0.000 1.291 269 G CA -0.161 44.990 45.100 0.084 0.000 0.863 269 G HN 0.649 nan 8.290 nan 0.000 0.560 270 T N -0.106 114.515 114.554 0.110 0.000 2.950 270 T HA 0.682 5.032 4.350 -0.001 0.000 0.288 270 T C -2.739 171.995 174.700 0.057 0.000 1.035 270 T CA -1.861 60.299 62.100 0.100 0.000 1.028 270 T CB 2.162 71.132 68.868 0.170 0.000 1.109 270 T HN 0.320 nan 8.240 nan 0.000 0.514 271 P HA 0.197 nan 4.420 nan 0.000 0.266 271 P C -0.845 176.531 177.300 0.127 0.000 1.215 271 P CA -0.385 62.727 63.100 0.021 0.000 0.763 271 P CB -0.119 31.479 31.700 -0.169 0.000 0.806 272 F N 5.233 125.208 119.950 0.041 0.000 2.504 272 F HA 0.218 4.745 4.527 -0.001 0.000 0.369 272 F C -0.069 175.753 175.800 0.036 0.000 1.082 272 F CA -0.243 57.774 58.000 0.028 0.000 1.216 272 F CB 0.307 39.299 39.000 -0.014 0.000 1.108 272 F HN 0.138 nan 8.300 nan 0.000 0.554 273 I N 5.345 125.517 120.570 -0.664 0.000 2.362 273 I HA 0.195 4.365 4.170 -0.001 0.000 0.289 273 I C -0.005 175.609 176.117 -0.839 0.000 0.994 273 I CA -0.793 60.194 61.300 -0.522 0.000 1.158 273 I CB 0.999 38.850 38.000 -0.248 0.000 1.315 273 I HN 0.572 nan 8.210 nan 0.000 0.451 274 E N 4.179 124.115 120.200 -0.440 0.000 2.415 274 E HA 0.084 4.433 4.350 -0.001 0.000 0.262 274 E C -0.374 176.132 176.600 -0.156 0.000 1.038 274 E CA 0.035 56.319 56.400 -0.192 0.000 0.921 274 E CB 1.010 30.767 29.700 0.095 0.000 0.950 274 E HN 0.390 nan 8.360 nan 0.000 0.438 275 V N 5.175 125.040 119.914 -0.082 0.000 2.763 275 V HA -0.016 4.104 4.120 -0.001 0.000 0.306 275 V C 0.074 176.123 176.094 -0.075 0.000 1.059 275 V CA 0.740 62.998 62.300 -0.069 0.000 1.138 275 V CB 0.052 31.858 31.823 -0.029 0.000 0.940 275 V HN 1.008 nan 8.190 nan 0.000 0.489 276 N N 2.343 120.988 118.700 -0.092 0.000 2.984 276 N HA -0.148 4.591 4.740 -0.001 0.000 0.227 276 N C -0.194 175.241 175.510 -0.125 0.000 0.903 276 N CA 1.285 54.256 53.050 -0.133 0.000 0.995 276 N CB -1.386 36.978 38.487 -0.204 0.000 1.065 276 N HN 0.770 nan 8.380 nan 0.000 0.585 277 N N 0.980 119.641 118.700 -0.066 0.000 2.479 277 N HA 0.493 5.232 4.740 -0.001 0.000 0.285 277 N C -0.011 175.477 175.510 -0.037 0.000 1.075 277 N CA -0.097 52.945 53.050 -0.013 0.000 0.967 277 N CB 0.911 39.408 38.487 0.018 0.000 1.137 277 N HN 0.195 nan 8.380 nan 0.000 0.472 278 I N 0.502 121.058 120.570 -0.022 0.000 2.355 278 I HA 0.188 4.357 4.170 -0.001 0.000 0.288 278 I C 0.460 176.550 176.117 -0.045 0.000 0.999 278 I CA -0.592 60.690 61.300 -0.029 0.000 1.163 278 I CB 1.487 39.472 38.000 -0.024 0.000 1.316 278 I HN 0.292 nan 8.210 nan 0.000 0.454 279 S N 4.545 120.171 115.700 -0.122 0.000 2.554 279 S HA 0.295 4.764 4.470 -0.001 0.000 0.278 279 S C 0.902 175.420 174.600 -0.136 0.000 1.242 279 S CA -0.782 57.274 58.200 -0.241 0.000 1.051 279 S CB 1.458 64.288 63.200 -0.616 0.000 0.986 279 S HN 0.497 nan 8.310 nan 0.000 0.502 280 V N 2.570 122.467 119.914 -0.029 0.000 3.649 280 V HA 0.348 4.468 4.120 -0.001 0.000 0.275 280 V C -0.080 176.151 176.094 0.228 0.000 1.281 280 V CA -0.108 62.263 62.300 0.119 0.000 1.143 280 V CB -2.129 29.803 31.823 0.182 0.000 0.892 280 V HN 0.989 nan 8.190 nan 0.000 0.441 281 Y N 0.099 120.472 120.300 0.122 0.000 3.078 281 Y HA -0.290 4.260 4.550 -0.001 0.000 0.202 281 Y C 1.800 177.771 175.900 0.119 0.000 1.322 281 Y CA 0.262 58.434 58.100 0.120 0.000 1.118 281 Y CB -1.809 36.727 38.460 0.126 0.000 1.343 281 Y HN 0.407 nan 8.280 nan 0.000 0.499 282 A N -0.659 122.294 122.820 0.221 0.000 1.948 282 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 282 A C 1.254 178.926 177.584 0.146 0.000 1.177 282 A CA 1.784 53.935 52.037 0.190 0.000 0.636 282 A CB -0.003 19.101 19.000 0.173 0.000 0.815 282 A HN 0.449 nan 8.150 nan 0.000 0.449 283 Q N -2.883 116.997 119.800 0.135 0.000 2.423 283 Q HA 0.467 4.807 4.340 -0.001 0.000 0.278 283 Q C -1.872 174.154 176.000 0.043 0.000 1.097 283 Q CA -0.560 55.255 55.803 0.020 0.000 0.809 283 Q CB 1.731 30.370 28.738 -0.165 0.000 1.391 283 Q HN 0.380 nan 8.270 nan 0.000 0.428 284 Y N 0.745 120.975 120.300 -0.118 0.000 2.402 284 Y HA 0.406 4.955 4.550 -0.001 0.000 0.332 284 Y C -0.905 174.851 175.900 -0.241 0.000 0.960 284 Y CA -0.142 57.881 58.100 -0.128 0.000 1.228 284 Y CB 1.206 39.485 38.460 -0.302 0.000 1.120 284 Y HN 0.359 nan 8.280 nan 0.000 0.491 285 T N 6.775 121.039 114.554 -0.485 0.000 2.791 285 T HA 0.512 4.862 4.350 -0.001 0.000 0.288 285 T C -0.403 174.165 174.700 -0.221 0.000 0.999 285 T CA -0.608 61.254 62.100 -0.397 0.000 0.952 285 T CB 0.527 68.923 68.868 -0.785 0.000 0.938 285 T HN 0.533 nan 8.240 nan 0.000 0.444 286 V N 2.001 121.861 119.914 -0.091 0.000 3.211 286 V HA 0.738 4.858 4.120 -0.001 0.000 0.319 286 V C -0.245 175.874 176.094 0.042 0.000 1.096 286 V CA -1.323 60.982 62.300 0.009 0.000 1.029 286 V CB 1.341 33.194 31.823 0.051 0.000 1.137 286 V HN 0.728 nan 8.190 nan 0.000 0.453 287 R N 1.361 121.905 120.500 0.073 0.000 2.637 287 R HA 0.756 5.096 4.340 -0.001 0.000 0.291 287 R C -1.059 175.271 176.300 0.050 0.000 0.963 287 R CA -0.806 55.337 56.100 0.071 0.000 0.901 287 R CB 1.819 32.172 30.300 0.090 0.000 1.160 287 R HN 0.643 nan 8.270 nan 0.000 0.457 288 M N 1.694 121.318 119.600 0.040 0.000 2.393 288 M HA 0.300 4.780 4.480 -0.001 0.000 0.299 288 M C -1.080 175.236 176.300 0.027 0.000 1.103 288 M CA -0.879 54.440 55.300 0.032 0.000 0.910 288 M CB 2.193 34.809 32.600 0.027 0.000 1.659 288 M HN 0.480 nan 8.290 nan 0.000 0.445 289 D N 2.298 122.712 120.400 0.023 0.000 2.344 289 D HA 0.215 4.855 4.640 -0.001 0.000 0.244 289 D C 0.259 176.569 176.300 0.017 0.000 1.134 289 D CA 0.429 54.440 54.000 0.018 0.000 0.930 289 D CB 0.657 41.467 40.800 0.016 0.000 1.175 289 D HN 0.540 nan 8.370 nan 0.000 0.437 290 N N 0.922 119.631 118.700 0.014 0.000 2.727 290 N HA -0.246 4.493 4.740 -0.001 0.000 0.249 290 N C 1.077 176.594 175.510 0.011 0.000 1.048 290 N CA 0.447 53.504 53.050 0.012 0.000 0.714 290 N CB -0.821 37.673 38.487 0.012 0.000 0.959 290 N HN 0.551 nan 8.380 nan 0.000 0.544 291 R N 0.853 121.360 120.500 0.011 0.000 2.081 291 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 291 R C 1.376 177.677 176.300 0.003 0.000 1.131 291 R CA 1.723 57.828 56.100 0.009 0.000 0.960 291 R CB 0.112 30.417 30.300 0.008 0.000 0.856 291 R HN 0.165 nan 8.270 nan 0.000 0.436 292 E N 0.105 120.306 120.200 0.002 0.000 2.106 292 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 292 E C 2.033 178.633 176.600 -0.001 0.000 0.984 292 E CA 1.726 58.124 56.400 -0.003 0.000 0.806 292 E CB -0.021 29.677 29.700 -0.002 0.000 0.750 292 E HN 0.249 nan 8.360 nan 0.000 0.458 293 S N -0.185 115.517 115.700 0.004 0.000 2.368 293 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 293 S C 2.137 176.742 174.600 0.008 0.000 1.030 293 S CA 1.055 59.258 58.200 0.006 0.000 0.999 293 S CB -0.316 62.889 63.200 0.007 0.000 0.844 293 S HN 0.060 nan 8.310 nan 0.000 0.459 294 V N 2.069 121.989 119.914 0.010 0.000 2.332 294 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 294 V C 2.526 178.628 176.094 0.013 0.000 1.055 294 V CA 1.754 64.063 62.300 0.015 0.000 1.038 294 V CB -0.746 31.088 31.823 0.018 0.000 0.651 294 V HN 0.504 nan 8.190 nan 0.000 0.450 295 Q N -0.537 119.265 119.800 0.005 0.000 2.119 295 Q HA -0.147 4.193 4.340 -0.001 0.000 0.201 295 Q C 2.437 178.438 176.000 0.001 0.000 0.972 295 Q CA 1.622 57.424 55.803 -0.002 0.000 0.847 295 Q CB -0.368 28.358 28.738 -0.021 0.000 0.903 295 Q HN 0.690 nan 8.270 nan 0.000 0.433 296 A N 0.585 123.405 122.820 0.000 0.000 1.877 296 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 296 A C 2.291 179.880 177.584 0.009 0.000 1.186 296 A CA 1.735 53.773 52.037 0.002 0.000 0.620 296 A CB -0.577 18.424 19.000 0.002 0.000 0.822 296 A HN 0.254 nan 8.150 nan 0.000 0.443 297 S N 0.022 115.729 115.700 0.012 0.000 2.359 297 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 297 S C 1.856 176.468 174.600 0.021 0.000 1.035 297 S CA 1.575 59.785 58.200 0.016 0.000 1.018 297 S CB -0.537 62.673 63.200 0.017 0.000 0.876 297 S HN 0.500 nan 8.310 nan 0.000 0.448 298 L N 1.290 122.528 121.223 0.025 0.000 2.042 298 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 298 L C 2.619 179.509 176.870 0.034 0.000 1.076 298 L CA 1.480 56.341 54.840 0.035 0.000 0.749 298 L CB -0.478 41.608 42.059 0.044 0.000 0.893 298 L HN 0.319 nan 8.230 nan 0.000 0.432 299 K N 0.364 120.778 120.400 0.024 0.000 2.057 299 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 299 K C 2.130 178.743 176.600 0.022 0.000 1.049 299 K CA 1.388 57.688 56.287 0.022 0.000 0.931 299 K CB -0.111 32.395 32.500 0.009 0.000 0.714 299 K HN 0.260 nan 8.250 nan 0.000 0.440 300 A N 0.996 123.827 122.820 0.018 0.000 1.940 300 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 300 A C 2.237 179.833 177.584 0.020 0.000 1.176 300 A CA 1.911 53.958 52.037 0.017 0.000 0.631 300 A CB -0.729 18.279 19.000 0.014 0.000 0.814 300 A HN 0.498 nan 8.150 nan 0.000 0.446 301 A N -2.105 120.729 122.820 0.024 0.000 2.206 301 A HA 0.392 4.712 4.320 -0.001 0.000 0.211 301 A C 1.772 179.374 177.584 0.031 0.000 1.158 301 A CA 1.321 53.374 52.037 0.026 0.000 0.761 301 A CB -0.811 18.206 19.000 0.028 0.000 0.801 301 A HN 1.936 nan 8.150 nan 0.000 0.473 302 G N -2.128 106.693 108.800 0.036 0.000 2.144 302 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.218 302 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.218 302 G C -0.050 174.887 174.900 0.061 0.000 0.988 302 G CA -0.022 45.103 45.100 0.043 0.000 0.659 302 G HN 0.845 nan 8.290 nan 0.000 0.522 303 V N 2.768 122.722 119.914 0.067 0.000 2.334 303 V HA 0.516 4.636 4.120 -0.001 0.000 0.281 303 V C -1.533 174.626 176.094 0.107 0.000 1.016 303 V CA -1.604 60.754 62.300 0.097 0.000 0.832 303 V CB 1.721 33.601 31.823 0.095 0.000 0.999 303 V HN 0.239 nan 8.190 nan 0.000 0.439 304 P HA 0.392 nan 4.420 nan 0.000 0.278 304 P C -0.369 177.040 177.300 0.182 0.000 1.238 304 P CA 0.079 63.256 63.100 0.128 0.000 0.794 304 P CB 1.450 33.255 31.700 0.175 0.000 0.955 305 T N -1.248 113.291 114.554 -0.025 0.000 2.838 305 T HA 0.849 5.199 4.350 -0.001 0.000 0.292 305 T C -0.972 173.456 174.700 -0.454 0.000 1.113 305 T CA -0.916 61.147 62.100 -0.061 0.000 1.008 305 T CB 1.688 70.559 68.868 0.005 0.000 1.259 305 T HN 0.567 nan 8.240 nan 0.000 0.520 306 A N 0.265 122.817 122.820 -0.448 0.000 2.587 306 A HA 0.767 5.087 4.320 -0.001 0.000 0.293 306 A C -1.401 175.894 177.584 -0.482 0.000 1.087 306 A CA -0.822 50.866 52.037 -0.581 0.000 0.692 306 A CB 1.853 20.338 19.000 -0.857 0.000 1.291 306 A HN 0.970 nan 8.150 nan 0.000 0.407 307 V N 3.183 122.767 119.914 -0.549 0.000 2.350 307 V HA 0.417 4.536 4.120 -0.001 0.000 0.285 307 V C -0.990 174.747 176.094 -0.595 0.000 1.014 307 V CA -0.467 61.591 62.300 -0.402 0.000 0.831 307 V CB 1.102 32.818 31.823 -0.178 0.000 1.000 307 V HN 0.829 nan 8.190 nan 0.000 0.433 308 H N 5.813 124.696 119.070 -0.312 0.000 2.632 308 H HA 0.520 5.076 4.556 -0.001 0.000 0.258 308 H C -1.441 173.396 175.328 -0.819 0.000 1.278 308 H CA -0.242 55.231 56.048 -0.958 0.000 1.352 308 H CB 0.589 29.776 29.762 -0.959 0.000 1.418 308 H HN 0.604 nan 8.280 nan 0.000 0.513 309 Y N 1.152 121.448 120.300 -0.008 0.000 2.519 309 Y HA 0.195 4.745 4.550 -0.000 0.000 0.336 309 Y C -1.943 173.988 175.900 0.052 0.000 1.089 309 Y CA -2.111 55.979 58.100 -0.017 0.000 1.025 309 Y CB 2.068 40.460 38.460 -0.113 0.000 1.318 309 Y HN 0.200 nan 8.280 nan 0.000 0.452 310 P HA 0.093 nan 4.420 nan 0.000 0.231 310 P C -0.164 177.209 177.300 0.121 0.000 1.168 310 P CA 1.223 64.394 63.100 0.120 0.000 0.779 310 P CB 1.288 33.022 31.700 0.058 0.000 0.844 311 I N 2.140 122.777 120.570 0.112 0.000 2.468 311 I HA 0.310 4.480 4.170 -0.001 0.000 0.285 311 I C -2.464 173.677 176.117 0.039 0.000 1.039 311 I CA -2.821 58.516 61.300 0.061 0.000 1.074 311 I CB 2.633 40.644 38.000 0.019 0.000 1.228 311 I HN -0.229 nan 8.210 nan 0.000 0.436 312 P HA 0.205 nan 4.420 nan 0.000 0.274 312 P C 0.786 177.993 177.300 -0.155 0.000 1.246 312 P CA -0.395 62.701 63.100 -0.007 0.000 0.795 312 P CB 1.403 33.154 31.700 0.084 0.000 1.006 313 L N 0.557 121.611 121.223 -0.283 0.000 2.131 313 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 313 L C 2.208 178.804 176.870 -0.456 0.000 1.092 313 L CA 1.530 56.156 54.840 -0.357 0.000 0.759 313 L CB -1.080 40.757 42.059 -0.369 0.000 0.903 313 L HN 0.506 nan 8.230 nan 0.000 0.435 314 N N 0.897 119.195 118.700 -0.670 0.000 2.519 314 N HA -0.203 4.537 4.740 -0.001 0.000 0.186 314 N C 1.085 176.507 175.510 -0.146 0.000 1.062 314 N CA 1.024 53.810 53.050 -0.440 0.000 0.910 314 N CB -0.154 38.122 38.487 -0.353 0.000 0.958 314 N HN 0.442 nan 8.380 nan 0.000 0.445 315 K N -0.355 119.967 120.400 -0.129 0.000 2.387 315 K HA 0.181 4.501 4.320 -0.001 0.000 0.203 315 K C -0.060 176.509 176.600 -0.050 0.000 1.030 315 K CA -0.273 55.978 56.287 -0.060 0.000 1.099 315 K CB 0.669 33.147 32.500 -0.037 0.000 0.863 315 K HN 0.079 nan 8.250 nan 0.000 0.529 316 Q N 0.967 120.725 119.800 -0.071 0.000 2.279 316 Q HA 0.123 4.463 4.340 -0.001 0.000 0.256 316 Q C -2.015 173.964 176.000 -0.034 0.000 0.937 316 Q CA -1.813 53.954 55.803 -0.059 0.000 0.933 316 Q CB 1.280 29.963 28.738 -0.092 0.000 1.189 316 Q HN -0.081 nan 8.270 nan 0.000 0.417 317 P HA -0.135 nan 4.420 nan 0.000 0.217 317 P C 0.864 178.157 177.300 -0.012 0.000 1.150 317 P CA 1.516 64.607 63.100 -0.014 0.000 0.832 317 P CB 0.251 31.943 31.700 -0.014 0.000 0.787 318 A N -0.401 122.406 122.820 -0.022 0.000 1.978 318 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 318 A C 1.691 179.272 177.584 -0.006 0.000 1.170 318 A CA 2.373 54.397 52.037 -0.021 0.000 0.636 318 A CB -1.225 17.752 19.000 -0.039 0.000 0.810 318 A HN 0.247 nan 8.150 nan 0.000 0.448 319 V N -5.151 114.770 119.914 0.012 0.000 3.070 319 V HA 0.705 4.825 4.120 -0.001 0.000 0.355 319 V C 0.476 176.653 176.094 0.137 0.000 1.400 319 V CA -0.431 61.907 62.300 0.063 0.000 1.170 319 V CB -0.944 30.929 31.823 0.083 0.000 1.169 319 V HN 0.647 nan 8.190 nan 0.000 0.554 320 A N 0.754 123.619 122.820 0.076 0.000 2.466 320 A HA 0.528 4.848 4.320 -0.001 0.000 0.238 320 A C -0.010 177.658 177.584 0.140 0.000 1.074 320 A CA 0.695 52.779 52.037 0.079 0.000 0.774 320 A CB 0.381 19.398 19.000 0.028 0.000 1.015 320 A HN 0.597 nan 8.150 nan 0.000 0.498 321 D N 0.583 121.080 120.400 0.162 0.000 2.336 321 D HA 0.148 4.788 4.640 -0.001 0.000 0.248 321 D C 0.828 177.180 176.300 0.087 0.000 1.326 321 D CA -0.217 53.872 54.000 0.148 0.000 0.973 321 D CB 0.620 41.574 40.800 0.257 0.000 1.255 321 D HN 0.680 nan 8.370 nan 0.000 0.558 322 E N 1.841 122.070 120.200 0.049 0.000 2.418 322 E HA -0.092 4.258 4.350 -0.001 0.000 0.197 322 E C 0.786 177.402 176.600 0.027 0.000 1.026 322 E CA 0.647 57.063 56.400 0.028 0.000 0.862 322 E CB 0.253 29.964 29.700 0.018 0.000 0.799 322 E HN 0.247 nan 8.360 nan 0.000 0.518 323 K N 0.670 121.091 120.400 0.035 0.000 2.356 323 K HA 0.202 4.521 4.320 -0.001 0.000 0.195 323 K C 0.690 177.311 176.600 0.035 0.000 1.037 323 K CA 0.294 56.598 56.287 0.028 0.000 1.014 323 K CB 0.428 32.941 32.500 0.022 0.000 0.815 323 K HN 0.120 nan 8.250 nan 0.000 0.507 324 A N 2.137 124.992 122.820 0.058 0.000 2.498 324 A HA 0.052 4.372 4.320 -0.001 0.000 0.239 324 A C -0.438 177.170 177.584 0.041 0.000 1.068 324 A CA 0.295 52.374 52.037 0.071 0.000 0.766 324 A CB 0.162 19.247 19.000 0.143 0.000 1.003 324 A HN 0.119 nan 8.150 nan 0.000 0.497 325 K N 2.475 122.895 120.400 0.032 0.000 2.414 325 K HA 0.451 4.771 4.320 -0.001 0.000 0.251 325 K C -1.308 175.300 176.600 0.014 0.000 1.037 325 K CA 0.079 56.376 56.287 0.016 0.000 0.980 325 K CB 0.799 33.304 32.500 0.009 0.000 1.280 325 K HN 0.592 nan 8.250 nan 0.000 0.451 326 L N 4.566 125.794 121.223 0.008 0.000 2.594 326 L HA 0.230 4.569 4.340 -0.001 0.000 0.245 326 L C -1.667 175.197 176.870 -0.010 0.000 1.460 326 L CA -1.390 53.452 54.840 0.003 0.000 0.865 326 L CB 1.013 43.075 42.059 0.005 0.000 1.131 326 L HN 0.300 nan 8.230 nan 0.000 0.506 327 P HA -0.097 nan 4.420 nan 0.000 0.221 327 P C 1.561 178.837 177.300 -0.040 0.000 1.150 327 P CA 0.883 63.969 63.100 -0.023 0.000 0.800 327 P CB 0.654 32.341 31.700 -0.023 0.000 0.787 328 V N 0.805 120.688 119.914 -0.053 0.000 2.283 328 V HA -0.099 4.021 4.120 -0.001 0.000 0.243 328 V C 2.923 178.941 176.094 -0.127 0.000 1.039 328 V CA 2.490 64.738 62.300 -0.087 0.000 1.016 328 V CB -1.891 29.874 31.823 -0.096 0.000 0.650 328 V HN 0.146 nan 8.190 nan 0.000 0.449 329 G N -0.347 108.391 108.800 -0.104 0.000 2.422 329 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 329 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 329 G C 1.192 176.061 174.900 -0.050 0.000 1.146 329 G CA 0.991 46.010 45.100 -0.134 0.000 0.769 329 G HN 0.499 nan 8.290 nan 0.000 0.547 330 D N 0.194 120.587 120.400 -0.011 0.000 2.117 330 D HA -0.075 4.565 4.640 -0.001 0.000 0.197 330 D C 2.222 178.524 176.300 0.003 0.000 0.987 330 D CA 1.020 55.029 54.000 0.015 0.000 0.829 330 D CB -0.133 40.669 40.800 0.003 0.000 0.961 330 D HN 0.410 nan 8.370 nan 0.000 0.460 331 K N 0.510 120.892 120.400 -0.031 0.000 2.062 331 K HA -0.019 4.301 4.320 -0.001 0.000 0.205 331 K C 2.021 178.601 176.600 -0.033 0.000 1.051 331 K CA 1.062 57.333 56.287 -0.026 0.000 0.941 331 K CB -0.027 32.451 32.500 -0.036 0.000 0.719 331 K HN 0.017 nan 8.250 nan 0.000 0.440 332 A N 1.281 124.032 122.820 -0.115 0.000 1.908 332 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 332 A C 2.337 179.913 177.584 -0.014 0.000 1.181 332 A CA 1.971 53.909 52.037 -0.166 0.000 0.627 332 A CB -0.909 17.738 19.000 -0.588 0.000 0.818 332 A HN 0.494 nan 8.150 nan 0.000 0.445 333 A N -0.462 122.422 122.820 0.107 0.000 2.024 333 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 333 A C 2.307 179.986 177.584 0.157 0.000 1.164 333 A CA 2.378 54.601 52.037 0.311 0.000 0.643 333 A CB -1.157 18.030 19.000 0.311 0.000 0.806 333 A HN 0.846 nan 8.150 nan 0.000 0.451 334 T N -3.997 110.609 114.554 0.086 0.000 3.081 334 T HA 0.085 4.434 4.350 -0.001 0.000 0.255 334 T C 1.548 176.275 174.700 0.046 0.000 1.113 334 T CA 1.082 63.215 62.100 0.055 0.000 1.082 334 T CB 0.038 68.927 68.868 0.034 0.000 0.939 334 T HN 0.591 nan 8.240 nan 0.000 0.506 335 Q N 0.765 120.597 119.800 0.053 0.000 2.369 335 Q HA 0.285 4.625 4.340 -0.001 0.000 0.254 335 Q C 0.719 176.749 176.000 0.051 0.000 0.858 335 Q CA -0.027 55.804 55.803 0.046 0.000 0.961 335 Q CB 0.966 29.732 28.738 0.046 0.000 1.119 335 Q HN 0.599 nan 8.270 nan 0.000 0.538 336 V N -0.083 119.872 119.914 0.069 0.000 2.740 336 V HA 0.294 4.413 4.120 -0.001 0.000 0.303 336 V C -0.215 175.874 176.094 -0.008 0.000 1.054 336 V CA -0.103 62.220 62.300 0.037 0.000 1.106 336 V CB 0.703 32.565 31.823 0.065 0.000 0.957 336 V HN 0.209 nan 8.190 nan 0.000 0.486 337 M N 3.869 123.444 119.600 -0.042 0.000 2.277 337 M HA 0.491 4.971 4.480 -0.001 0.000 0.282 337 M C -0.892 175.380 176.300 -0.047 0.000 1.074 337 M CA -0.071 55.201 55.300 -0.047 0.000 0.954 337 M CB 2.153 34.746 32.600 -0.011 0.000 1.672 337 M HN 0.876 nan 8.290 nan 0.000 0.471 338 S N 4.668 120.357 115.700 -0.018 0.000 2.525 338 S HA 0.717 5.187 4.470 -0.001 0.000 0.290 338 S C -0.607 174.156 174.600 0.272 0.000 1.152 338 S CA -0.718 57.532 58.200 0.084 0.000 1.072 338 S CB 1.246 64.564 63.200 0.196 0.000 1.027 338 S HN 0.625 nan 8.310 nan 0.000 0.500 339 L N 2.643 123.958 121.223 0.153 0.000 2.332 339 L HA 0.507 4.847 4.340 -0.001 0.000 0.269 339 L C -2.406 174.413 176.870 -0.085 0.000 1.016 339 L CA -2.811 52.086 54.840 0.095 0.000 0.809 339 L CB 0.915 42.850 42.059 -0.207 0.000 1.280 339 L HN 0.315 nan 8.230 nan 0.000 0.447 340 P HA 0.054 nan 4.420 nan 0.000 0.262 340 P C -0.802 176.361 177.300 -0.228 0.000 1.182 340 P CA 0.239 63.193 63.100 -0.242 0.000 0.761 340 P CB 0.432 32.169 31.700 0.061 0.000 0.795 341 M N 4.630 124.030 119.600 -0.333 0.000 2.215 341 M HA 0.359 4.838 4.480 -0.001 0.000 0.251 341 M C -1.786 174.458 176.300 -0.092 0.000 0.987 341 M CA -0.163 55.013 55.300 -0.206 0.000 1.025 341 M CB 0.540 33.065 32.600 -0.125 0.000 2.064 341 M HN 0.571 nan 8.290 nan 0.000 0.473 342 H N 2.515 121.548 119.070 -0.061 0.000 3.024 342 H HA 0.593 5.149 4.556 -0.000 0.000 0.324 342 H C -3.076 172.197 175.328 -0.091 0.000 1.347 342 H CA -1.489 54.537 56.048 -0.036 0.000 1.182 342 H CB 0.072 29.838 29.762 0.007 0.000 1.889 342 H HN 0.230 nan 8.280 nan 0.000 0.528 343 P HA -0.048 nan 4.420 nan 0.000 0.223 343 P C -0.132 176.888 177.300 -0.466 0.000 1.151 343 P CA 1.273 64.135 63.100 -0.397 0.000 0.787 343 P CB 0.065 31.328 31.700 -0.729 0.000 0.788 344 Y N -2.309 118.098 120.300 0.179 0.000 2.531 344 Y HA 0.283 4.833 4.550 -0.001 0.000 0.249 344 Y C 0.785 176.751 175.900 0.108 0.000 1.168 344 Y CA -1.253 56.923 58.100 0.127 0.000 1.226 344 Y CB -0.491 38.047 38.460 0.130 0.000 1.177 344 Y HN -0.174 nan 8.280 nan 0.000 0.527 345 L N 2.198 123.454 121.223 0.054 0.000 2.601 345 L HA -0.009 4.331 4.340 -0.001 0.000 0.277 345 L C 0.296 177.112 176.870 -0.089 0.000 1.219 345 L CA 0.171 54.936 54.840 -0.126 0.000 0.915 345 L CB 0.170 41.878 42.059 -0.584 0.000 1.160 345 L HN 0.093 nan 8.230 nan 0.000 0.494 346 D N 3.839 124.214 120.400 -0.041 0.000 2.382 346 D HA -0.041 4.599 4.640 -0.001 0.000 0.259 346 D C 1.147 177.374 176.300 -0.123 0.000 1.224 346 D CA 0.444 54.413 54.000 -0.052 0.000 0.894 346 D CB 1.222 42.006 40.800 -0.027 0.000 1.127 346 D HN 0.813 nan 8.370 nan 0.000 0.487 347 T N 3.549 118.026 114.554 -0.129 0.000 2.616 347 T HA -0.327 4.023 4.350 -0.001 0.000 0.261 347 T C 1.655 176.260 174.700 -0.157 0.000 1.105 347 T CA 2.585 64.591 62.100 -0.156 0.000 1.159 347 T CB -0.219 68.586 68.868 -0.104 0.000 0.856 347 T HN 0.657 nan 8.240 nan 0.000 0.449 348 A N 0.859 123.614 122.820 -0.107 0.000 2.015 348 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 348 A C 2.456 179.980 177.584 -0.100 0.000 1.163 348 A CA 2.052 54.035 52.037 -0.090 0.000 0.646 348 A CB -0.557 18.407 19.000 -0.058 0.000 0.806 348 A HN 0.671 nan 8.150 nan 0.000 0.448 349 S N -0.608 115.024 115.700 -0.114 0.000 2.528 349 S HA 0.091 4.560 4.470 -0.001 0.000 0.219 349 S C 1.685 176.190 174.600 -0.159 0.000 0.985 349 S CA 0.601 58.737 58.200 -0.106 0.000 0.914 349 S CB -0.618 62.535 63.200 -0.079 0.000 0.776 349 S HN 0.458 nan 8.310 nan 0.000 0.526 350 I N 2.956 123.372 120.570 -0.257 0.000 2.264 350 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 350 I C 2.582 178.539 176.117 -0.267 0.000 1.111 350 I CA 1.727 62.779 61.300 -0.413 0.000 1.382 350 I CB -0.308 37.285 38.000 -0.678 0.000 1.060 350 I HN 0.515 nan 8.210 nan 0.000 0.418 351 K N 0.791 121.087 120.400 -0.173 0.000 2.148 351 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 351 K C 2.073 178.638 176.600 -0.058 0.000 1.050 351 K CA 1.372 57.600 56.287 -0.099 0.000 0.942 351 K CB -0.415 32.040 32.500 -0.074 0.000 0.724 351 K HN 0.196 nan 8.250 nan 0.000 0.446 352 I N 1.774 122.309 120.570 -0.058 0.000 2.439 352 I HA -0.098 4.072 4.170 -0.001 0.000 0.251 352 I C 1.941 178.052 176.117 -0.009 0.000 1.139 352 I CA 0.718 62.001 61.300 -0.027 0.000 1.438 352 I CB 0.042 38.029 38.000 -0.022 0.000 1.085 352 I HN 0.158 nan 8.210 nan 0.000 0.427 353 I N -0.506 120.053 120.570 -0.019 0.000 2.163 353 I HA -0.405 3.765 4.170 -0.001 0.000 0.243 353 I C 2.479 178.632 176.117 0.060 0.000 1.085 353 I CA 1.460 62.779 61.300 0.031 0.000 1.347 353 I CB -0.535 37.494 38.000 0.049 0.000 1.044 353 I HN 0.304 nan 8.210 nan 0.000 0.408 354 C N 0.511 119.838 119.300 0.045 0.000 2.440 354 C HA -0.056 4.404 4.460 -0.001 0.000 0.278 354 C C 3.167 178.185 174.990 0.048 0.000 1.295 354 C CA 0.676 59.736 59.018 0.071 0.000 1.738 354 C CB -1.253 26.523 27.740 0.061 0.000 1.987 354 C HN 0.595 nan 8.230 nan 0.000 0.492 355 A N 0.764 123.599 122.820 0.025 0.000 1.933 355 A HA 0.048 4.368 4.320 -0.001 0.000 0.218 355 A C 2.362 179.962 177.584 0.026 0.000 1.175 355 A CA 1.990 54.039 52.037 0.021 0.000 0.628 355 A CB -0.826 18.179 19.000 0.009 0.000 0.814 355 A HN 0.575 nan 8.150 nan 0.000 0.444 356 A N -0.440 122.398 122.820 0.029 0.000 1.972 356 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 356 A C 2.107 179.714 177.584 0.038 0.000 1.169 356 A CA 1.373 53.430 52.037 0.032 0.000 0.635 356 A CB -0.527 18.494 19.000 0.036 0.000 0.810 356 A HN 0.487 nan 8.150 nan 0.000 0.446 357 L N 0.015 121.267 121.223 0.048 0.000 2.191 357 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 357 L C 1.384 178.278 176.870 0.040 0.000 1.103 357 L CA 1.285 56.155 54.840 0.050 0.000 0.769 357 L CB -0.555 41.544 42.059 0.066 0.000 0.908 357 L HN 0.571 nan 8.230 nan 0.000 0.438 358 T N 0.000 114.575 114.554 0.036 0.000 3.816 358 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 358 T CA 0.000 62.117 62.100 0.029 0.000 1.349 358 T CB 0.000 68.884 68.868 0.027 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658