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 1mh5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAPS VSVTPGESVS IScRSSSNGN TYLYWFLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTA FTLRISRVEA EDVGVYYcLQ HLEYPFTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATXXX DATA SEQUENCE XXSPIVKSFN RN 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.034 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 I N 1.324 121.917 120.570 0.038 0.000 2.312 2 I HA 0.265 4.435 4.170 0.000 0.000 0.291 2 I C -0.162 175.985 176.117 0.051 0.000 1.031 2 I CA -0.666 60.659 61.300 0.042 0.000 1.293 2 I CB 0.921 38.945 38.000 0.040 0.000 1.403 2 I HN 0.024 nan 8.210 nan 0.000 0.484 3 V N 7.748 127.695 119.914 0.054 0.000 2.498 3 V HA 0.272 4.392 4.120 0.000 0.000 0.279 3 V C 0.409 176.547 176.094 0.072 0.000 1.048 3 V CA -0.367 61.972 62.300 0.064 0.000 0.967 3 V CB 1.278 33.136 31.823 0.059 0.000 0.988 3 V HN 0.563 nan 8.190 nan 0.000 0.473 4 M N 4.030 123.679 119.600 0.083 0.000 2.149 4 M HA 0.387 4.867 4.480 0.000 0.000 0.342 4 M C -0.229 176.133 176.300 0.102 0.000 1.068 4 M CA -0.146 55.206 55.300 0.088 0.000 0.991 4 M CB 1.174 33.819 32.600 0.075 0.000 1.596 4 M HN 0.544 nan 8.290 nan 0.000 0.439 5 T N 3.756 118.370 114.554 0.100 0.000 2.772 5 T HA 0.430 4.780 4.350 0.000 0.000 0.288 5 T C -0.017 174.753 174.700 0.117 0.000 0.994 5 T CA -0.536 61.624 62.100 0.101 0.000 0.951 5 T CB 1.000 69.916 68.868 0.080 0.000 0.933 5 T HN 0.476 nan 8.240 nan 0.000 0.447 6 Q N 1.910 121.787 119.800 0.127 0.000 2.466 6 Q HA 0.460 4.800 4.340 0.000 0.000 0.242 6 Q C 1.056 177.123 176.000 0.112 0.000 1.046 6 Q CA -0.612 55.280 55.803 0.148 0.000 0.841 6 Q CB 1.322 30.165 28.738 0.176 0.000 1.193 6 Q HN 0.862 nan 8.270 nan 0.000 0.508 7 A N 2.345 125.223 122.820 0.097 0.000 1.978 7 A HA -0.035 4.285 4.320 0.000 0.000 0.220 7 A C 1.079 178.700 177.584 0.062 0.000 1.170 7 A CA 1.464 53.544 52.037 0.071 0.000 0.636 7 A CB 0.025 19.061 19.000 0.060 0.000 0.810 7 A HN 0.639 nan 8.150 nan 0.000 0.448 8 A N -0.007 122.853 122.820 0.068 0.000 2.276 8 A HA 0.564 4.884 4.320 0.000 0.000 0.300 8 A C -1.146 176.470 177.584 0.054 0.000 1.235 8 A CA -1.357 50.712 52.037 0.053 0.000 0.867 8 A CB 0.619 19.647 19.000 0.047 0.000 1.137 8 A HN 0.233 nan 8.150 nan 0.000 0.527 9 P HA -0.008 nan 4.420 nan 0.000 0.227 9 P C 0.340 177.661 177.300 0.036 0.000 1.161 9 P CA 1.148 64.270 63.100 0.036 0.000 0.788 9 P CB 0.269 31.987 31.700 0.031 0.000 0.822 10 S N -1.661 114.063 115.700 0.039 0.000 2.625 10 S HA 0.612 5.082 4.470 0.000 0.000 0.271 10 S C -1.373 173.251 174.600 0.041 0.000 1.161 10 S CA -0.765 57.462 58.200 0.046 0.000 0.820 10 S CB 2.247 65.473 63.200 0.044 0.000 1.137 10 S HN -0.078 nan 8.310 nan 0.000 0.470 11 V N 0.787 120.728 119.914 0.044 0.000 2.789 11 V HA 0.661 4.781 4.120 0.000 0.000 0.300 11 V C -1.346 174.771 176.094 0.038 0.000 1.184 11 V CA -0.190 62.128 62.300 0.029 0.000 0.930 11 V CB 1.960 33.786 31.823 0.005 0.000 1.041 11 V HN 1.111 nan 8.190 nan 0.000 0.430 12 S N 4.907 120.631 115.700 0.039 0.000 2.457 12 S HA 0.778 5.248 4.470 0.000 0.000 0.289 12 S C -0.619 173.999 174.600 0.031 0.000 1.163 12 S CA -0.363 57.870 58.200 0.054 0.000 1.078 12 S CB 1.481 64.725 63.200 0.072 0.000 0.987 12 S HN 1.067 nan 8.310 nan 0.000 0.482 13 V N 3.571 123.500 119.914 0.025 0.000 2.925 13 V HA 0.569 4.689 4.120 0.000 0.000 0.311 13 V C -0.422 175.669 176.094 -0.005 0.000 1.104 13 V CA -0.458 61.840 62.300 -0.003 0.000 0.954 13 V CB 2.453 34.257 31.823 -0.031 0.000 1.022 13 V HN 0.837 nan 8.190 nan 0.000 0.427 14 T N 8.370 122.914 114.554 -0.016 0.000 2.817 14 T HA 0.386 4.736 4.350 0.000 0.000 0.293 14 T C -2.660 172.014 174.700 -0.044 0.000 0.964 14 T CA -0.702 61.381 62.100 -0.027 0.000 1.085 14 T CB 1.190 70.044 68.868 -0.023 0.000 0.921 14 T HN 0.714 nan 8.240 nan 0.000 0.502 15 P HA 0.047 nan 4.420 nan 0.000 0.266 15 P C 1.024 178.291 177.300 -0.055 0.000 1.186 15 P CA 0.687 63.752 63.100 -0.058 0.000 0.767 15 P CB 0.342 32.003 31.700 -0.064 0.000 0.820 16 G N 1.106 109.869 108.800 -0.061 0.000 2.284 16 G HA2 -0.195 3.765 3.960 0.000 0.000 0.247 16 G HA3 -0.195 3.765 3.960 0.000 0.000 0.247 16 G C 0.218 175.080 174.900 -0.064 0.000 1.012 16 G CA 0.035 45.099 45.100 -0.059 0.000 0.618 16 G HN 0.609 nan 8.290 nan 0.000 0.521 17 E N 0.592 120.754 120.200 -0.063 0.000 2.602 17 E HA 0.674 5.024 4.350 0.000 0.000 0.255 17 E C -0.081 176.467 176.600 -0.086 0.000 1.268 17 E CA -0.247 56.115 56.400 -0.064 0.000 1.007 17 E CB 0.704 30.374 29.700 -0.050 0.000 1.208 17 E HN 0.178 nan 8.360 nan 0.000 0.584 18 S N -0.241 115.409 115.700 -0.084 0.000 2.537 18 S HA 0.566 5.036 4.470 0.000 0.000 0.301 18 S C -0.812 173.726 174.600 -0.103 0.000 1.092 18 S CA -0.724 57.412 58.200 -0.107 0.000 1.048 18 S CB 1.830 64.971 63.200 -0.098 0.000 1.053 18 S HN 0.307 nan 8.310 nan 0.000 0.501 19 V N 1.877 121.710 119.914 -0.136 0.000 2.971 19 V HA 0.751 4.871 4.120 0.000 0.000 0.309 19 V C -1.095 174.902 176.094 -0.161 0.000 1.130 19 V CA -0.281 61.941 62.300 -0.131 0.000 0.964 19 V CB 2.487 34.230 31.823 -0.135 0.000 1.029 19 V HN 0.863 nan 8.190 nan 0.000 0.427 20 S N 5.646 121.268 115.700 -0.129 0.000 2.513 20 S HA 0.748 5.218 4.470 0.000 0.000 0.299 20 S C -0.851 173.675 174.600 -0.124 0.000 1.087 20 S CA -0.460 57.660 58.200 -0.134 0.000 1.012 20 S CB 1.583 64.735 63.200 -0.079 0.000 1.044 20 S HN 0.606 nan 8.310 nan 0.000 0.485 21 I N 2.417 122.892 120.570 -0.158 0.000 2.466 21 I HA 0.394 4.564 4.170 0.000 0.000 0.289 21 I C 0.030 176.194 176.117 0.077 0.000 1.026 21 I CA -0.382 60.869 61.300 -0.082 0.000 1.078 21 I CB 2.065 39.939 38.000 -0.209 0.000 1.249 21 I HN 0.651 nan 8.210 nan 0.000 0.429 22 S N 5.561 121.367 115.700 0.177 0.000 2.638 22 S HA 0.738 5.208 4.470 0.000 0.000 0.298 22 S C -0.784 174.030 174.600 0.357 0.000 1.111 22 S CA -0.521 57.837 58.200 0.264 0.000 1.027 22 S CB 2.052 65.338 63.200 0.145 0.000 1.064 22 S HN 0.812 nan 8.310 nan 0.000 0.525 23 c N 2.956 121.770 118.600 0.357 0.000 2.891 23 c HA 0.735 5.305 4.570 0.000 0.000 0.342 23 c C -1.298 172.931 174.090 0.230 0.000 1.126 23 c CA -0.459 56.031 56.329 0.267 0.000 1.322 23 c CB 0.670 43.276 42.510 0.160 0.000 1.763 23 c HN 1.102 nan 8.230 nan 0.000 0.491 24 R N 3.575 124.167 120.500 0.154 0.000 2.561 24 R HA 0.657 4.997 4.340 0.000 0.000 0.297 24 R C -0.396 175.975 176.300 0.118 0.000 0.969 24 R CA -0.191 55.966 56.100 0.095 0.000 0.879 24 R CB 2.383 32.708 30.300 0.042 0.000 1.178 24 R HN 0.908 nan 8.270 nan 0.000 0.445 25 S N -0.037 115.749 115.700 0.142 0.000 2.651 25 S HA 0.161 4.631 4.470 0.000 0.000 0.291 25 S C 0.985 175.632 174.600 0.078 0.000 1.141 25 S CA -0.760 57.520 58.200 0.134 0.000 1.027 25 S CB 1.818 65.142 63.200 0.207 0.000 1.043 25 S HN 0.652 nan 8.310 nan 0.000 0.530 26 S N -0.081 115.658 115.700 0.065 0.000 2.603 26 S HA 0.069 4.539 4.470 0.000 0.000 0.220 26 S C 1.109 175.732 174.600 0.040 0.000 0.967 26 S CA 0.511 58.737 58.200 0.044 0.000 0.920 26 S CB -0.643 62.581 63.200 0.041 0.000 0.773 26 S HN 1.202 nan 8.310 nan 0.000 0.529 27 S N 1.018 116.751 115.700 0.056 0.000 2.364 27 S HA 0.012 4.482 4.470 0.000 0.000 0.274 27 S C 1.012 175.637 174.600 0.042 0.000 1.016 27 S CA 0.232 58.455 58.200 0.038 0.000 1.332 27 S CB -1.193 62.022 63.200 0.024 0.000 1.056 27 S HN 0.551 nan 8.310 nan 0.000 0.525 28 N N 2.236 120.974 118.700 0.064 0.000 2.571 28 N HA 0.365 5.105 4.740 0.000 0.000 0.189 28 N C 1.417 176.953 175.510 0.044 0.000 1.154 28 N CA 1.412 54.499 53.050 0.061 0.000 0.907 28 N CB -0.278 38.265 38.487 0.094 0.000 0.977 28 N HN 0.915 nan 8.380 nan 0.000 0.449 29 G N -1.035 107.786 108.800 0.035 0.000 2.339 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.209 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.209 29 G C -0.293 174.587 174.900 -0.032 0.000 1.015 29 G CA 0.018 45.120 45.100 0.004 0.000 0.635 29 G HN 0.561 nan 8.290 nan 0.000 0.499 30 N N 0.402 119.055 118.700 -0.078 0.000 2.483 30 N HA 0.540 5.280 4.740 0.000 0.000 0.285 30 N C -1.114 174.222 175.510 -0.289 0.000 1.210 30 N CA -0.209 52.712 53.050 -0.216 0.000 0.931 30 N CB 1.141 39.407 38.487 -0.367 0.000 1.220 30 N HN 0.043 nan 8.380 nan 0.000 0.542 31 T N 1.327 115.683 114.554 -0.330 0.000 2.753 31 T HA 0.209 4.559 4.350 0.000 0.000 0.297 31 T C -0.492 173.912 174.700 -0.493 0.000 0.981 31 T CA -0.280 61.655 62.100 -0.275 0.000 0.956 31 T CB -0.376 68.404 68.868 -0.148 0.000 0.936 31 T HN 0.290 nan 8.240 nan 0.000 0.463 32 Y N 3.911 124.030 120.300 -0.302 0.000 2.623 32 Y HA 0.422 4.972 4.550 0.000 0.000 0.341 32 Y C 0.048 175.746 175.900 -0.337 0.000 1.292 32 Y CA -0.789 57.012 58.100 -0.498 0.000 1.840 32 Y CB -0.261 37.672 38.460 -0.879 0.000 1.865 32 Y HN 0.408 nan 8.280 nan 0.000 0.440 33 L N 1.756 122.785 121.223 -0.323 0.000 2.381 33 L HA 0.645 4.985 4.340 0.000 0.000 0.268 33 L C -1.770 174.814 176.870 -0.477 0.000 0.997 33 L CA -1.046 53.526 54.840 -0.448 0.000 0.818 33 L CB 1.231 42.866 42.059 -0.707 0.000 1.310 33 L HN 0.128 nan 8.230 nan 0.000 0.416 34 Y N 2.349 122.415 120.300 -0.389 0.000 2.536 34 Y HA 0.567 5.117 4.550 -0.000 0.000 0.347 34 Y C -1.312 174.275 175.900 -0.521 0.000 1.000 34 Y CA -0.928 56.884 58.100 -0.480 0.000 1.051 34 Y CB 2.054 40.107 38.460 -0.679 0.000 1.259 34 Y HN 0.587 nan 8.280 nan 0.000 0.468 35 W N 3.209 124.362 121.300 -0.246 0.000 2.619 35 W HA 0.640 5.300 4.660 0.000 0.000 0.327 35 W C -1.612 174.734 176.519 -0.289 0.000 1.027 35 W CA -0.475 56.815 57.345 -0.093 0.000 1.233 35 W CB 1.323 30.804 29.460 0.036 0.000 1.370 35 W HN 0.241 nan 8.180 nan 0.000 0.453 36 F N 3.630 123.855 119.950 0.457 0.000 2.556 36 F HA 0.647 5.174 4.527 0.000 0.000 0.327 36 F C -0.355 175.573 175.800 0.214 0.000 1.059 36 F CA -1.369 56.782 58.000 0.251 0.000 0.953 36 F CB 1.351 40.453 39.000 0.171 0.000 1.227 36 F HN -0.022 nan 8.300 nan 0.000 0.478 37 L N 2.084 123.438 121.223 0.219 0.000 2.346 37 L HA 0.527 4.867 4.340 0.000 0.000 0.276 37 L C -1.017 175.849 176.870 -0.007 0.000 1.006 37 L CA -0.458 54.318 54.840 -0.108 0.000 0.817 37 L CB 1.865 43.744 42.059 -0.300 0.000 1.272 37 L HN 0.719 nan 8.230 nan 0.000 0.421 38 Q N 4.723 124.515 119.800 -0.013 0.000 2.363 38 Q HA 0.486 4.826 4.340 0.000 0.000 0.265 38 Q C -1.008 174.979 176.000 -0.022 0.000 1.032 38 Q CA -0.608 55.207 55.803 0.021 0.000 0.746 38 Q CB 0.991 29.797 28.738 0.112 0.000 1.237 38 Q HN 0.722 nan 8.270 nan 0.000 0.475 39 R N 3.444 123.924 120.500 -0.034 0.000 2.560 39 R HA 0.345 4.685 4.340 0.000 0.000 0.270 39 R C -2.319 173.979 176.300 -0.004 0.000 1.074 39 R CA -1.815 54.270 56.100 -0.025 0.000 1.140 39 R CB 0.013 30.298 30.300 -0.024 0.000 1.073 39 R HN 0.494 nan 8.270 nan 0.000 0.527 40 P HA -0.094 nan 4.420 nan 0.000 0.260 40 P C 0.534 177.838 177.300 0.007 0.000 1.172 40 P CA 1.201 64.312 63.100 0.017 0.000 0.760 40 P CB 0.327 32.039 31.700 0.021 0.000 0.773 41 G N 1.782 110.588 108.800 0.010 0.000 2.196 41 G HA2 -0.288 3.672 3.960 0.000 0.000 0.268 41 G HA3 -0.288 3.672 3.960 0.000 0.000 0.268 41 G C 0.137 175.030 174.900 -0.011 0.000 0.975 41 G CA 0.124 45.225 45.100 0.001 0.000 0.648 41 G HN 0.583 nan 8.290 nan 0.000 0.538 42 Q N -0.431 119.360 119.800 -0.016 0.000 2.333 42 Q HA 0.675 5.015 4.340 0.000 0.000 0.266 42 Q C -0.046 175.929 176.000 -0.041 0.000 1.053 42 Q CA -0.606 55.181 55.803 -0.027 0.000 0.890 42 Q CB 1.497 30.220 28.738 -0.026 0.000 1.337 42 Q HN 0.205 nan 8.270 nan 0.000 0.474 43 S N 2.047 117.715 115.700 -0.053 0.000 2.601 43 S HA 0.339 4.809 4.470 0.000 0.000 0.271 43 S C -2.147 172.402 174.600 -0.084 0.000 1.305 43 S CA -0.970 57.181 58.200 -0.081 0.000 1.022 43 S CB 0.352 63.503 63.200 -0.082 0.000 0.940 43 S HN 0.386 nan 8.310 nan 0.000 0.525 44 P HA 0.150 nan 4.420 nan 0.000 0.273 44 P C -1.100 176.174 177.300 -0.043 0.000 1.250 44 P CA -0.380 62.661 63.100 -0.099 0.000 0.793 44 P CB 0.329 31.887 31.700 -0.237 0.000 1.011 45 Q N -0.213 119.634 119.800 0.079 0.000 2.456 45 Q HA 0.585 4.925 4.340 0.000 0.000 0.283 45 Q C -1.301 174.876 176.000 0.295 0.000 1.084 45 Q CA -1.292 54.583 55.803 0.120 0.000 0.801 45 Q CB 1.218 29.971 28.738 0.026 0.000 1.434 45 Q HN 0.182 nan 8.270 nan 0.000 0.419 46 L N 2.012 123.345 121.223 0.184 0.000 2.380 46 L HA 0.221 4.561 4.340 0.000 0.000 0.273 46 L C -0.478 176.361 176.870 -0.053 0.000 1.138 46 L CA 0.304 55.133 54.840 -0.018 0.000 0.832 46 L CB 0.487 42.457 42.059 -0.148 0.000 1.124 46 L HN 0.935 nan 8.230 nan 0.000 0.454 47 L N 4.233 125.411 121.223 -0.075 0.000 2.614 47 L HA 0.335 4.675 4.340 0.000 0.000 0.185 47 L C -0.357 176.527 176.870 0.023 0.000 1.098 47 L CA -0.169 54.632 54.840 -0.065 0.000 0.852 47 L CB 0.335 42.355 42.059 -0.065 0.000 1.213 47 L HN 0.398 nan 8.230 nan 0.000 0.491 48 I N 0.328 120.963 120.570 0.108 0.000 2.465 48 I HA 0.295 4.465 4.170 0.000 0.000 0.291 48 I C -0.966 175.308 176.117 0.261 0.000 1.014 48 I CA -0.687 60.718 61.300 0.176 0.000 1.093 48 I CB 1.410 39.551 38.000 0.235 0.000 1.267 48 I HN 0.037 nan 8.210 nan 0.000 0.431 49 Y N 4.599 124.935 120.300 0.060 0.000 2.562 49 Y HA 0.848 5.398 4.550 -0.000 0.000 0.343 49 Y C 0.404 176.277 175.900 -0.045 0.000 1.025 49 Y CA -1.516 56.622 58.100 0.063 0.000 1.082 49 Y CB 0.798 39.346 38.460 0.146 0.000 1.264 49 Y HN 0.752 nan 8.280 nan 0.000 0.478 50 R N 0.571 121.035 120.500 -0.060 0.000 3.797 50 R HA -0.317 4.023 4.340 0.000 0.000 0.502 50 R C 0.632 176.830 176.300 -0.169 0.000 0.241 50 R CA 1.723 57.706 56.100 -0.195 0.000 1.568 50 R CB -1.416 28.760 30.300 -0.206 0.000 1.016 50 R HN 1.029 nan 8.270 nan 0.000 0.558 51 M N 0.048 119.563 119.600 -0.141 0.000 2.080 51 M HA -0.022 4.458 4.480 0.000 0.000 0.260 51 M C 0.672 176.965 176.300 -0.012 0.000 1.068 51 M CA 3.164 58.434 55.300 -0.051 0.000 1.109 51 M CB -0.240 32.349 32.600 -0.019 0.000 1.342 51 M HN 0.824 nan 8.290 nan 0.000 0.405 52 S N -2.233 113.420 115.700 -0.079 0.000 2.779 52 S HA 0.276 4.746 4.470 0.000 0.000 0.235 52 S C -0.482 174.015 174.600 -0.171 0.000 0.764 52 S CA -0.889 57.271 58.200 -0.066 0.000 1.050 52 S CB -1.409 61.780 63.200 -0.019 0.000 1.485 52 S HN 0.452 nan 8.310 nan 0.000 0.485 53 N N 1.389 119.863 118.700 -0.376 0.000 2.488 53 N HA 0.430 5.170 4.740 0.000 0.000 0.274 53 N C -1.082 174.134 175.510 -0.489 0.000 1.111 53 N CA -0.496 52.179 53.050 -0.625 0.000 0.974 53 N CB 0.641 38.292 38.487 -1.392 0.000 1.089 53 N HN 0.163 nan 8.380 nan 0.000 0.465 54 L N 2.378 123.483 121.223 -0.198 0.000 2.326 54 L HA 0.335 4.675 4.340 0.000 0.000 0.278 54 L C 0.593 177.585 176.870 0.204 0.000 1.092 54 L CA -0.006 54.839 54.840 0.009 0.000 0.810 54 L CB 0.997 43.070 42.059 0.023 0.000 1.153 54 L HN 0.534 nan 8.230 nan 0.000 0.439 55 A N 2.327 125.283 122.820 0.227 0.000 2.346 55 A HA 0.401 4.721 4.320 0.000 0.000 0.252 55 A C 0.499 178.138 177.584 0.092 0.000 1.089 55 A CA -0.194 51.961 52.037 0.197 0.000 0.797 55 A CB 0.188 19.225 19.000 0.062 0.000 1.047 55 A HN 0.684 nan 8.150 nan 0.000 0.494 56 S N -0.292 115.442 115.700 0.057 0.000 2.563 56 S HA 0.376 4.846 4.470 0.000 0.000 0.284 56 S C 1.525 176.132 174.600 0.011 0.000 1.331 56 S CA 1.111 59.331 58.200 0.032 0.000 1.047 56 S CB -0.177 63.030 63.200 0.013 0.000 0.859 56 S HN 2.482 nan 8.310 nan 0.000 0.514 57 G N 2.280 111.089 108.800 0.014 0.000 2.189 57 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 57 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 57 G C 0.135 175.037 174.900 0.003 0.000 0.975 57 G CA 0.335 45.440 45.100 0.008 0.000 0.644 57 G HN 1.028 nan 8.290 nan 0.000 0.537 58 V N 3.542 123.454 119.914 -0.005 0.000 2.432 58 V HA 0.440 4.560 4.120 0.000 0.000 0.275 58 V C -0.955 175.183 176.094 0.074 0.000 1.043 58 V CA -1.331 60.948 62.300 -0.034 0.000 0.925 58 V CB 1.427 33.173 31.823 -0.129 0.000 0.985 58 V HN 0.273 nan 8.190 nan 0.000 0.466 59 P HA 0.094 nan 4.420 nan 0.000 0.269 59 P C 0.226 177.680 177.300 0.257 0.000 1.209 59 P CA -0.213 63.016 63.100 0.215 0.000 0.776 59 P CB 0.694 32.538 31.700 0.240 0.000 0.876 60 D N 2.790 123.267 120.400 0.128 0.000 2.403 60 D HA -0.152 4.488 4.640 0.000 0.000 0.227 60 D C 1.104 177.432 176.300 0.048 0.000 0.995 60 D CA 0.603 54.654 54.000 0.085 0.000 0.928 60 D CB -0.204 40.618 40.800 0.038 0.000 0.887 60 D HN 0.440 nan 8.370 nan 0.000 0.529 61 R N -0.348 120.165 120.500 0.021 0.000 2.189 61 R HA 0.034 4.374 4.340 0.000 0.000 0.223 61 R C 0.276 176.415 176.300 -0.269 0.000 1.092 61 R CA 0.377 56.380 56.100 -0.162 0.000 0.989 61 R CB -0.160 29.971 30.300 -0.281 0.000 0.876 61 R HN 0.163 nan 8.270 nan 0.000 0.457 62 F N 0.565 120.487 119.950 -0.047 0.000 2.385 62 F HA 0.256 4.783 4.527 -0.000 0.000 0.336 62 F C 0.728 176.482 175.800 -0.077 0.000 1.100 62 F CA -0.472 57.484 58.000 -0.073 0.000 1.116 62 F CB 1.551 40.523 39.000 -0.047 0.000 1.166 62 F HN -0.152 nan 8.300 nan 0.000 0.511 63 S N 1.199 116.933 115.700 0.058 0.000 2.570 63 S HA 0.893 5.363 4.470 0.000 0.000 0.270 63 S C -0.942 173.639 174.600 -0.032 0.000 1.149 63 S CA -0.566 57.639 58.200 0.009 0.000 0.837 63 S CB 1.693 64.882 63.200 -0.018 0.000 1.124 63 S HN 1.047 nan 8.310 nan 0.000 0.465 64 G N 0.461 109.260 108.800 -0.002 0.000 2.571 64 G HA2 0.772 4.732 3.960 0.000 0.000 0.304 64 G HA3 0.772 4.732 3.960 0.000 0.000 0.304 64 G C -0.563 174.388 174.900 0.086 0.000 1.314 64 G CA -0.200 44.924 45.100 0.040 0.000 0.975 64 G HN 1.712 nan 8.290 nan 0.000 0.485 65 S N -0.718 115.071 115.700 0.150 0.000 2.843 65 S HA 0.963 5.433 4.470 0.000 0.000 0.301 65 S C -0.022 174.726 174.600 0.246 0.000 1.206 65 S CA 0.001 58.289 58.200 0.146 0.000 0.875 65 S CB 1.454 64.697 63.200 0.072 0.000 1.248 65 S HN 2.646 nan 8.310 nan 0.000 0.555 66 G N 0.266 109.158 108.800 0.152 0.000 2.465 66 G HA2 0.377 4.337 3.960 0.000 0.000 0.681 66 G HA3 0.377 4.337 3.960 0.000 0.000 0.681 66 G C 0.005 174.902 174.900 -0.005 0.000 1.340 66 G CA 0.189 45.331 45.100 0.069 0.000 0.884 66 G HN 1.800 nan 8.290 nan 0.000 0.650 67 S N 0.136 115.727 115.700 -0.182 0.000 2.081 67 S HA 0.509 4.979 4.470 0.000 0.000 0.167 67 S C 2.035 176.548 174.600 -0.144 0.000 1.409 67 S CA 1.464 59.576 58.200 -0.147 0.000 2.079 67 S CB -0.246 62.855 63.200 -0.165 0.000 0.384 67 S HN 2.226 nan 8.310 nan 0.000 0.360 68 G N -0.512 108.189 108.800 -0.165 0.000 2.784 68 G HA2 0.251 4.211 3.960 0.000 0.000 0.208 68 G HA3 0.251 4.211 3.960 0.000 0.000 0.208 68 G C 1.036 175.890 174.900 -0.078 0.000 1.120 68 G CA 0.687 45.785 45.100 -0.003 0.000 0.774 68 G HN 0.928 nan 8.290 nan 0.000 0.528 69 T N -3.342 110.997 114.554 -0.358 0.000 3.144 69 T HA 0.628 4.978 4.350 0.000 0.000 0.290 69 T C 0.360 174.742 174.700 -0.530 0.000 0.966 69 T CA 0.541 62.464 62.100 -0.296 0.000 0.907 69 T CB 0.909 69.718 68.868 -0.100 0.000 1.152 69 T HN 0.481 nan 8.240 nan 0.000 0.532 70 A N 1.202 123.481 122.820 -0.901 0.000 2.375 70 A HA 0.769 5.089 4.320 0.000 0.000 0.291 70 A C -1.281 175.806 177.584 -0.828 0.000 1.160 70 A CA -0.686 50.982 52.037 -0.616 0.000 0.747 70 A CB 0.757 19.581 19.000 -0.294 0.000 1.170 70 A HN 0.334 nan 8.150 nan 0.000 0.458 71 F N 0.496 120.511 119.950 0.108 0.000 2.561 71 F HA 0.778 5.305 4.527 0.000 0.000 0.321 71 F C 0.515 176.475 175.800 0.266 0.000 1.065 71 F CA -0.482 57.627 58.000 0.183 0.000 0.934 71 F CB 2.790 41.908 39.000 0.196 0.000 1.215 71 F HN 0.367 nan 8.300 nan 0.000 0.471 72 T N 2.878 117.696 114.554 0.441 0.000 2.921 72 T HA 0.527 4.877 4.350 0.000 0.000 0.297 72 T C -1.631 173.126 174.700 0.095 0.000 1.013 72 T CA -0.447 61.800 62.100 0.245 0.000 0.990 72 T CB 1.688 70.614 68.868 0.096 0.000 1.023 72 T HN 0.504 nan 8.240 nan 0.000 0.447 73 L N 3.925 125.008 121.223 -0.234 0.000 2.305 73 L HA 0.711 5.051 4.340 0.000 0.000 0.284 73 L C -0.580 176.060 176.870 -0.383 0.000 1.013 73 L CA -0.256 54.220 54.840 -0.606 0.000 0.819 73 L CB 0.713 41.843 42.059 -1.548 0.000 1.227 73 L HN 0.529 nan 8.230 nan 0.000 0.417 74 R N 5.524 125.871 120.500 -0.256 0.000 2.562 74 R HA 0.691 5.031 4.340 0.000 0.000 0.298 74 R C -1.171 174.975 176.300 -0.255 0.000 0.961 74 R CA -0.591 55.377 56.100 -0.221 0.000 0.881 74 R CB 1.958 32.172 30.300 -0.144 0.000 1.159 74 R HN 0.617 nan 8.270 nan 0.000 0.450 75 I N 1.403 121.780 120.570 -0.323 0.000 2.382 75 I HA 0.153 4.323 4.170 0.000 0.000 0.286 75 I C 1.125 177.034 176.117 -0.347 0.000 1.002 75 I CA -0.278 60.733 61.300 -0.482 0.000 1.135 75 I CB 1.933 39.585 38.000 -0.580 0.000 1.288 75 I HN 0.691 nan 8.210 nan 0.000 0.448 76 S N 5.843 121.348 115.700 -0.325 0.000 2.534 76 S HA -0.018 4.452 4.470 0.000 0.000 0.217 76 S C 1.059 175.549 174.600 -0.183 0.000 1.097 76 S CA 1.212 59.286 58.200 -0.210 0.000 1.288 76 S CB 0.115 63.212 63.200 -0.173 0.000 1.109 76 S HN 0.613 nan 8.310 nan 0.000 0.398 77 R N 1.194 121.589 120.500 -0.176 0.000 2.755 77 R HA 0.389 4.729 4.340 0.000 0.000 0.268 77 R C -0.677 175.534 176.300 -0.148 0.000 1.295 77 R CA -0.280 55.740 56.100 -0.132 0.000 1.379 77 R CB 0.840 31.082 30.300 -0.096 0.000 1.170 77 R HN 0.353 nan 8.270 nan 0.000 0.584 78 V N 2.622 122.442 119.914 -0.157 0.000 2.726 78 V HA -0.141 3.979 4.120 0.000 0.000 0.304 78 V C 0.067 176.110 176.094 -0.086 0.000 1.115 78 V CA 0.982 63.199 62.300 -0.140 0.000 1.264 78 V CB 0.329 32.086 31.823 -0.111 0.000 0.867 78 V HN 0.665 nan 8.190 nan 0.000 0.498 79 E N 4.432 124.597 120.200 -0.057 0.000 2.244 79 E HA 0.633 4.984 4.350 0.000 0.000 0.266 79 E C 0.902 177.498 176.600 -0.006 0.000 0.914 79 E CA -0.285 56.098 56.400 -0.027 0.000 0.794 79 E CB 1.840 31.534 29.700 -0.010 0.000 1.210 79 E HN 0.794 nan 8.360 nan 0.000 0.414 80 A N 2.170 124.978 122.820 -0.021 0.000 1.997 80 A HA -0.241 4.079 4.320 0.000 0.000 0.221 80 A C 1.462 179.044 177.584 -0.003 0.000 1.172 80 A CA 1.568 53.589 52.037 -0.027 0.000 0.645 80 A CB -0.351 18.619 19.000 -0.049 0.000 0.813 80 A HN 0.572 nan 8.150 nan 0.000 0.454 81 E N 0.363 120.574 120.200 0.017 0.000 2.478 81 E HA -0.081 4.269 4.350 0.000 0.000 0.198 81 E C 0.243 176.891 176.600 0.081 0.000 1.046 81 E CA 0.581 57.003 56.400 0.036 0.000 0.870 81 E CB -0.272 29.453 29.700 0.041 0.000 0.818 81 E HN 0.585 nan 8.360 nan 0.000 0.527 82 D N 0.792 121.257 120.400 0.109 0.000 2.328 82 D HA -0.019 4.621 4.640 0.000 0.000 0.226 82 D C 0.689 177.109 176.300 0.201 0.000 1.066 82 D CA 0.077 54.200 54.000 0.206 0.000 0.861 82 D CB 0.236 41.163 40.800 0.211 0.000 0.912 82 D HN 0.040 nan 8.370 nan 0.000 0.521 83 V N -1.339 118.641 119.914 0.110 0.000 2.655 83 V HA 0.685 4.805 4.120 0.000 0.000 0.300 83 V C 0.752 176.890 176.094 0.074 0.000 1.044 83 V CA 0.048 62.407 62.300 0.100 0.000 1.095 83 V CB 0.844 32.691 31.823 0.041 0.000 0.952 83 V HN 0.208 nan 8.190 nan 0.000 0.485 84 G N 2.656 111.508 108.800 0.086 0.000 2.343 84 G HA2 0.421 4.381 3.960 0.000 0.000 0.289 84 G HA3 0.421 4.381 3.960 0.000 0.000 0.289 84 G C -1.429 173.473 174.900 0.002 0.000 1.295 84 G CA -0.208 44.891 45.100 -0.002 0.000 0.869 84 G HN 1.232 nan 8.290 nan 0.000 0.522 85 V N 0.531 120.404 119.914 -0.069 0.000 2.459 85 V HA 0.591 4.711 4.120 0.000 0.000 0.295 85 V C -1.052 174.948 176.094 -0.157 0.000 1.029 85 V CA -0.675 61.588 62.300 -0.062 0.000 0.874 85 V CB 1.160 32.936 31.823 -0.078 0.000 0.985 85 V HN 0.573 nan 8.190 nan 0.000 0.438 86 Y N 3.933 124.226 120.300 -0.012 0.000 2.330 86 Y HA 0.625 5.175 4.550 -0.000 0.000 0.336 86 Y C -0.438 175.572 175.900 0.183 0.000 1.036 86 Y CA -0.542 57.666 58.100 0.181 0.000 1.125 86 Y CB 1.235 39.804 38.460 0.182 0.000 1.194 86 Y HN 0.530 nan 8.280 nan 0.000 0.469 87 Y N 1.916 122.562 120.300 0.576 0.000 2.376 87 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 87 Y C 0.204 176.367 175.900 0.440 0.000 0.965 87 Y CA -1.374 57.024 58.100 0.497 0.000 1.078 87 Y CB 1.235 39.940 38.460 0.408 0.000 1.193 87 Y HN 0.744 nan 8.280 nan 0.000 0.452 88 c N 2.442 121.152 118.600 0.183 0.000 2.325 88 c HA 0.934 5.504 4.570 0.000 0.000 0.370 88 c C -0.572 173.528 174.090 0.018 0.000 1.217 88 c CA -1.122 54.967 56.329 -0.400 0.000 2.254 88 c CB 0.901 42.812 42.510 -1.000 0.000 2.282 88 c HN 0.893 nan 8.230 nan 0.000 0.564 89 L N 1.532 122.674 121.223 -0.134 0.000 2.641 89 L HA 0.498 4.838 4.340 0.000 0.000 0.261 89 L C -0.897 175.863 176.870 -0.183 0.000 0.926 89 L CA -0.113 54.641 54.840 -0.144 0.000 0.917 89 L CB 1.778 43.773 42.059 -0.106 0.000 1.361 89 L HN 1.002 nan 8.230 nan 0.000 0.417 90 Q N 2.323 122.032 119.800 -0.152 0.000 2.230 90 Q HA 0.536 4.876 4.340 0.000 0.000 0.253 90 Q C -0.574 175.400 176.000 -0.044 0.000 0.919 90 Q CA 0.362 56.111 55.803 -0.089 0.000 0.908 90 Q CB 1.107 29.815 28.738 -0.051 0.000 1.245 90 Q HN 0.784 nan 8.270 nan 0.000 0.437 91 H N 2.035 120.914 119.070 -0.318 0.000 2.767 91 H HA 0.297 4.853 4.556 0.000 0.000 0.235 91 H C -0.096 175.057 175.328 -0.292 0.000 1.256 91 H CA -0.543 55.175 56.048 -0.550 0.000 0.957 91 H CB 0.350 29.529 29.762 -0.972 0.000 2.117 91 H HN 0.552 nan 8.280 nan 0.000 0.602 92 L N 0.010 121.090 121.223 -0.237 0.000 2.202 92 L HA 0.341 4.681 4.340 0.000 0.000 0.205 92 L C -0.213 176.533 176.870 -0.208 0.000 1.083 92 L CA 1.468 56.119 54.840 -0.315 0.000 0.790 92 L CB 0.190 42.170 42.059 -0.132 0.000 0.942 92 L HN 0.452 nan 8.230 nan 0.000 0.452 93 E N -1.307 118.851 120.200 -0.069 0.000 2.340 93 E HA 0.287 4.637 4.350 0.000 0.000 0.273 93 E C -1.724 174.802 176.600 -0.123 0.000 0.891 93 E CA -0.738 55.621 56.400 -0.068 0.000 0.757 93 E CB 1.859 31.545 29.700 -0.022 0.000 1.231 93 E HN -0.056 nan 8.360 nan 0.000 0.439 94 Y N 2.107 122.334 120.300 -0.121 0.000 2.319 94 Y HA 0.220 4.770 4.550 0.000 0.000 0.328 94 Y C -1.620 174.184 175.900 -0.159 0.000 1.133 94 Y CA -1.536 56.371 58.100 -0.322 0.000 1.265 94 Y CB 0.426 38.684 38.460 -0.337 0.000 1.218 94 Y HN 0.274 nan 8.280 nan 0.000 0.508 95 P HA 0.207 nan 4.420 nan 0.000 0.288 95 P C -1.023 176.237 177.300 -0.067 0.000 1.267 95 P CA -0.431 62.624 63.100 -0.075 0.000 0.815 95 P CB 0.755 32.449 31.700 -0.010 0.000 0.989 96 F N 1.107 121.034 119.950 -0.038 0.000 2.563 96 F HA 0.253 4.780 4.527 0.000 0.000 0.363 96 F C 1.519 177.243 175.800 -0.127 0.000 1.123 96 F CA 0.262 58.183 58.000 -0.132 0.000 1.307 96 F CB -0.336 38.571 39.000 -0.155 0.000 1.115 96 F HN 0.282 nan 8.300 nan 0.000 0.592 97 T N 0.244 114.808 114.554 0.016 0.000 2.916 97 T HA 0.700 5.050 4.350 0.000 0.000 0.298 97 T C -0.868 173.756 174.700 -0.126 0.000 1.031 97 T CA -0.848 61.246 62.100 -0.010 0.000 0.993 97 T CB 1.083 69.988 68.868 0.062 0.000 1.045 97 T HN 0.161 nan 8.240 nan 0.000 0.454 98 F N 0.896 120.910 119.950 0.106 0.000 2.403 98 F HA 0.689 5.216 4.527 -0.000 0.000 0.326 98 F C 1.395 177.278 175.800 0.138 0.000 1.081 98 F CA -0.353 57.719 58.000 0.120 0.000 1.041 98 F CB 1.161 40.218 39.000 0.095 0.000 1.234 98 F HN 0.971 nan 8.300 nan 0.000 0.503 99 G N -0.097 108.937 108.800 0.390 0.000 2.562 99 G HA2 0.431 4.391 3.960 0.000 0.000 0.275 99 G HA3 0.431 4.391 3.960 0.000 0.000 0.275 99 G C 0.531 175.647 174.900 0.360 0.000 1.196 99 G CA -0.235 45.035 45.100 0.282 0.000 0.908 99 G HN 0.885 nan 8.290 nan 0.000 0.524 100 A N -0.599 122.365 122.820 0.240 0.000 2.121 100 A HA 0.489 4.809 4.320 0.000 0.000 0.218 100 A C 1.524 179.193 177.584 0.142 0.000 1.154 100 A CA 1.529 53.692 52.037 0.211 0.000 0.679 100 A CB -0.881 18.199 19.000 0.133 0.000 0.795 100 A HN 2.573 nan 8.150 nan 0.000 0.458 101 G N -2.605 106.201 108.800 0.010 0.000 2.788 101 G HA2 0.119 4.079 3.960 0.000 0.000 0.686 101 G HA3 0.119 4.079 3.960 0.000 0.000 0.686 101 G C -0.506 174.299 174.900 -0.158 0.000 1.147 101 G CA -0.329 44.497 45.100 -0.457 0.000 0.755 101 G HN 0.635 nan 8.290 nan 0.000 0.634 102 T N 2.124 116.624 114.554 -0.089 0.000 2.847 102 T HA 0.498 4.848 4.350 0.000 0.000 0.291 102 T C 0.329 175.078 174.700 0.081 0.000 0.998 102 T CA -0.538 61.588 62.100 0.044 0.000 0.967 102 T CB 1.379 70.320 68.868 0.121 0.000 0.954 102 T HN 0.762 nan 8.240 nan 0.000 0.441 103 K N 3.332 123.767 120.400 0.059 0.000 2.249 103 K HA 0.463 4.783 4.320 0.000 0.000 0.280 103 K C -0.613 176.066 176.600 0.132 0.000 1.033 103 K CA -0.728 55.616 56.287 0.095 0.000 0.946 103 K CB 0.467 33.008 32.500 0.068 0.000 1.005 103 K HN 0.304 nan 8.250 nan 0.000 0.469 104 L N 4.160 125.498 121.223 0.191 0.000 2.272 104 L HA 0.348 4.688 4.340 0.000 0.000 0.289 104 L C -1.151 175.800 176.870 0.135 0.000 1.032 104 L CA 0.250 55.188 54.840 0.165 0.000 0.810 104 L CB 1.130 43.344 42.059 0.258 0.000 1.205 104 L HN 0.741 nan 8.230 nan 0.000 0.422 105 E N 5.195 125.461 120.200 0.110 0.000 2.256 105 E HA 0.507 4.857 4.350 0.000 0.000 0.267 105 E C -1.277 175.386 176.600 0.105 0.000 0.892 105 E CA -0.806 55.672 56.400 0.130 0.000 0.775 105 E CB 2.340 32.136 29.700 0.160 0.000 1.207 105 E HN 0.519 nan 8.360 nan 0.000 0.420 106 L N 2.364 123.648 121.223 0.102 0.000 2.282 106 L HA 0.358 4.698 4.340 0.000 0.000 0.288 106 L C 0.001 176.922 176.870 0.086 0.000 1.033 106 L CA -0.894 53.975 54.840 0.048 0.000 0.807 106 L CB 0.962 43.007 42.059 -0.023 0.000 1.209 106 L HN 0.206 nan 8.230 nan 0.000 0.423 107 K N 5.311 125.748 120.400 0.061 0.000 2.262 107 K HA 0.362 4.682 4.320 0.000 0.000 0.282 107 K C -0.451 176.077 176.600 -0.120 0.000 1.066 107 K CA -0.252 56.097 56.287 0.103 0.000 0.901 107 K CB 0.881 33.447 32.500 0.111 0.000 1.089 107 K HN 0.726 nan 8.250 nan 0.000 0.476 108 R N 1.446 121.656 120.500 -0.483 0.000 3.018 108 R HA 0.746 5.086 4.340 0.000 0.000 0.243 108 R C -0.769 175.276 176.300 -0.426 0.000 1.315 108 R CA -1.016 54.763 56.100 -0.535 0.000 1.039 108 R CB 0.468 30.364 30.300 -0.673 0.000 1.315 108 R HN 0.307 nan 8.270 nan 0.000 0.492 109 A N 1.242 123.919 122.820 -0.240 0.000 2.450 109 A HA 0.211 4.531 4.320 0.000 0.000 0.255 109 A C -0.755 176.853 177.584 0.039 0.000 1.096 109 A CA -0.355 51.647 52.037 -0.058 0.000 0.778 109 A CB -0.304 18.675 19.000 -0.034 0.000 1.031 109 A HN 0.713 nan 8.150 nan 0.000 0.494 110 D N 0.657 121.172 120.400 0.191 0.000 2.563 110 D HA 0.333 4.973 4.640 0.000 0.000 0.229 110 D C 0.282 176.705 176.300 0.206 0.000 1.159 110 D CA 2.182 56.350 54.000 0.282 0.000 0.869 110 D CB 0.359 41.275 40.800 0.192 0.000 1.203 110 D HN 0.859 nan 8.370 nan 0.000 0.478 111 A N 0.798 123.774 122.820 0.259 0.000 2.517 111 A HA 0.720 5.040 4.320 0.000 0.000 0.297 111 A C -0.790 176.933 177.584 0.230 0.000 1.050 111 A CA -0.499 51.662 52.037 0.207 0.000 0.694 111 A CB 1.490 20.608 19.000 0.197 0.000 1.277 111 A HN 0.595 nan 8.150 nan 0.000 0.400 112 A N 2.792 125.712 122.820 0.166 0.000 2.286 112 A HA 0.870 5.190 4.320 0.000 0.000 0.286 112 A C -2.462 175.235 177.584 0.188 0.000 1.097 112 A CA -1.513 50.611 52.037 0.145 0.000 0.821 112 A CB 0.028 19.080 19.000 0.086 0.000 1.076 112 A HN 0.597 nan 8.150 nan 0.000 0.490 113 P HA 0.284 nan 4.420 nan 0.000 0.286 113 P C -0.691 176.693 177.300 0.140 0.000 1.261 113 P CA -0.148 63.087 63.100 0.224 0.000 0.821 113 P CB 1.134 32.926 31.700 0.154 0.000 1.013 114 T N 2.055 116.703 114.554 0.157 0.000 2.747 114 T HA 0.249 4.599 4.350 0.000 0.000 0.301 114 T C 0.317 175.090 174.700 0.122 0.000 0.952 114 T CA -0.166 62.000 62.100 0.111 0.000 0.983 114 T CB -0.068 68.862 68.868 0.105 0.000 0.930 114 T HN 0.083 nan 8.240 nan 0.000 0.494 115 V N 3.879 123.839 119.914 0.076 0.000 2.567 115 V HA 0.539 4.659 4.120 0.000 0.000 0.289 115 V C 0.217 176.345 176.094 0.057 0.000 1.049 115 V CA -0.586 61.752 62.300 0.064 0.000 0.969 115 V CB 1.625 33.443 31.823 -0.009 0.000 0.995 115 V HN 0.914 nan 8.190 nan 0.000 0.471 116 S N 4.785 120.546 115.700 0.102 0.000 2.614 116 S HA 0.646 5.116 4.470 0.000 0.000 0.288 116 S C -0.624 173.911 174.600 -0.109 0.000 1.137 116 S CA -0.375 57.828 58.200 0.004 0.000 0.992 116 S CB 1.769 65.120 63.200 0.252 0.000 1.026 116 S HN 0.660 nan 8.310 nan 0.000 0.486 117 I N 2.562 122.902 120.570 -0.383 0.000 2.707 117 I HA 0.769 4.939 4.170 0.000 0.000 0.309 117 I C -1.833 173.844 176.117 -0.734 0.000 1.001 117 I CA -1.070 60.069 61.300 -0.269 0.000 1.129 117 I CB 1.075 39.065 38.000 -0.016 0.000 1.308 117 I HN 0.608 nan 8.210 nan 0.000 0.466 118 F N 5.706 125.514 119.950 -0.237 0.000 2.605 118 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 118 F C -2.425 173.092 175.800 -0.472 0.000 1.159 118 F CA -1.577 56.219 58.000 -0.339 0.000 0.999 118 F CB 1.564 40.444 39.000 -0.199 0.000 1.258 118 F HN 0.223 nan 8.300 nan 0.000 0.464 119 P HA 0.347 nan 4.420 nan 0.000 0.278 119 P C -2.758 174.412 177.300 -0.216 0.000 1.266 119 P CA -1.916 60.942 63.100 -0.403 0.000 0.807 119 P CB 0.532 32.023 31.700 -0.348 0.000 1.094 120 P HA -0.020 nan 4.420 nan 0.000 0.264 120 P C 0.482 177.694 177.300 -0.147 0.000 1.183 120 P CA 0.572 63.498 63.100 -0.290 0.000 0.763 120 P CB 0.066 31.460 31.700 -0.510 0.000 0.807 121 S N 1.492 117.129 115.700 -0.106 0.000 2.608 121 S HA 0.131 4.601 4.470 0.000 0.000 0.261 121 S C 1.329 175.907 174.600 -0.036 0.000 1.314 121 S CA -0.100 58.068 58.200 -0.054 0.000 0.992 121 S CB 0.347 63.518 63.200 -0.050 0.000 0.935 121 S HN 0.345 nan 8.310 nan 0.000 0.564 122 S N 1.650 117.343 115.700 -0.011 0.000 2.414 122 S HA -0.187 4.283 4.470 0.000 0.000 0.225 122 S C 1.848 176.444 174.600 -0.008 0.000 1.041 122 S CA 1.935 60.136 58.200 0.002 0.000 1.114 122 S CB -1.055 62.149 63.200 0.007 0.000 1.064 122 S HN 0.857 nan 8.310 nan 0.000 0.420 123 E N 1.088 121.280 120.200 -0.013 0.000 2.068 123 E HA -0.248 4.102 4.350 0.000 0.000 0.207 123 E C 2.037 178.621 176.600 -0.027 0.000 1.032 123 E CA 1.611 58.001 56.400 -0.017 0.000 0.839 123 E CB -0.746 28.942 29.700 -0.021 0.000 0.758 123 E HN 0.423 nan 8.360 nan 0.000 0.457 124 Q N 0.347 120.120 119.800 -0.044 0.000 1.910 124 Q HA -0.258 4.082 4.340 0.000 0.000 0.241 124 Q C 1.983 177.948 176.000 -0.058 0.000 1.057 124 Q CA 2.561 58.324 55.803 -0.066 0.000 0.898 124 Q CB -0.837 27.840 28.738 -0.103 0.000 1.016 124 Q HN 0.338 nan 8.270 nan 0.000 0.424 125 L N -0.534 120.654 121.223 -0.059 0.000 2.079 125 L HA -0.138 4.202 4.340 0.000 0.000 0.210 125 L C 2.353 179.224 176.870 0.002 0.000 1.081 125 L CA 2.183 57.008 54.840 -0.026 0.000 0.752 125 L CB -1.572 40.497 42.059 0.016 0.000 0.896 125 L HN 0.227 nan 8.230 nan 0.000 0.433 126 T N -0.102 114.453 114.554 0.002 0.000 2.685 126 T HA -0.237 4.113 4.350 0.000 0.000 0.268 126 T C 1.932 176.633 174.700 0.002 0.000 1.034 126 T CA 1.943 64.047 62.100 0.007 0.000 1.149 126 T CB -0.575 68.295 68.868 0.003 0.000 0.860 126 T HN 0.659 nan 8.240 nan 0.000 0.449 127 S N 0.557 116.252 115.700 -0.008 0.000 2.603 127 S HA 0.282 4.752 4.470 0.000 0.000 0.229 127 S C 1.689 176.285 174.600 -0.007 0.000 0.972 127 S CA 0.563 58.758 58.200 -0.010 0.000 0.935 127 S CB -0.536 62.654 63.200 -0.018 0.000 0.769 127 S HN 0.873 nan 8.310 nan 0.000 0.536 128 G N -0.452 108.347 108.800 -0.002 0.000 2.132 128 G HA2 0.049 4.009 3.960 0.000 0.000 0.228 128 G HA3 0.049 4.009 3.960 0.000 0.000 0.228 128 G C 0.184 175.082 174.900 -0.003 0.000 1.000 128 G CA -0.280 44.823 45.100 0.005 0.000 0.693 128 G HN 1.254 nan 8.290 nan 0.000 0.515 129 G N -1.325 107.462 108.800 -0.022 0.000 2.612 129 G HA2 1.010 4.970 3.960 0.000 0.000 0.298 129 G HA3 1.010 4.970 3.960 0.000 0.000 0.298 129 G C -0.651 174.197 174.900 -0.087 0.000 1.336 129 G CA 0.118 45.192 45.100 -0.044 0.000 0.953 129 G HN 1.777 nan 8.290 nan 0.000 0.482 130 A N 0.498 123.244 122.820 -0.123 0.000 2.465 130 A HA 0.816 5.136 4.320 0.000 0.000 0.292 130 A C -0.380 177.052 177.584 -0.254 0.000 1.041 130 A CA -0.172 51.718 52.037 -0.243 0.000 0.718 130 A CB 1.423 20.207 19.000 -0.360 0.000 1.266 130 A HN 1.948 nan 8.150 nan 0.000 0.403 131 S N 0.913 116.445 115.700 -0.279 0.000 2.594 131 S HA 0.684 5.154 4.470 0.000 0.000 0.296 131 S C -0.665 173.764 174.600 -0.284 0.000 1.124 131 S CA -0.692 57.349 58.200 -0.266 0.000 1.011 131 S CB 1.253 64.333 63.200 -0.200 0.000 1.016 131 S HN 1.116 nan 8.310 nan 0.000 0.485 132 V N 3.092 122.816 119.914 -0.317 0.000 2.406 132 V HA 0.467 4.587 4.120 0.000 0.000 0.272 132 V C -0.058 175.987 176.094 -0.081 0.000 1.043 132 V CA -0.617 61.570 62.300 -0.188 0.000 0.915 132 V CB 0.944 32.683 31.823 -0.140 0.000 0.988 132 V HN 0.805 nan 8.190 nan 0.000 0.466 133 V N 4.062 123.992 119.914 0.025 0.000 2.483 133 V HA 0.475 4.595 4.120 0.000 0.000 0.295 133 V C -0.120 176.027 176.094 0.088 0.000 1.035 133 V CA -0.440 61.851 62.300 -0.016 0.000 0.896 133 V CB 1.799 33.449 31.823 -0.288 0.000 0.986 133 V HN 1.020 nan 8.190 nan 0.000 0.447 134 c N 5.777 124.388 118.600 0.018 0.000 2.482 134 c HA 0.767 5.337 4.570 0.000 0.000 0.317 134 c C -0.937 173.052 174.090 -0.169 0.000 1.197 134 c CA -0.650 55.649 56.329 -0.049 0.000 1.432 134 c CB 0.281 42.733 42.510 -0.097 0.000 2.062 134 c HN 0.687 nan 8.230 nan 0.000 0.471 135 F N 5.225 125.287 119.950 0.187 0.000 2.443 135 F HA 0.707 5.234 4.527 0.000 0.000 0.335 135 F C -0.081 175.782 175.800 0.105 0.000 1.104 135 F CA -1.010 57.072 58.000 0.136 0.000 1.013 135 F CB 1.444 40.547 39.000 0.172 0.000 1.136 135 F HN 0.227 nan 8.300 nan 0.000 0.470 136 L N 4.606 126.021 121.223 0.320 0.000 2.384 136 L HA 0.406 4.746 4.340 0.000 0.000 0.261 136 L C -0.606 176.539 176.870 0.459 0.000 1.024 136 L CA -0.378 54.616 54.840 0.256 0.000 0.899 136 L CB 0.281 42.381 42.059 0.068 0.000 1.243 136 L HN 0.447 nan 8.230 nan 0.000 0.449 137 N N 1.629 120.540 118.700 0.353 0.000 2.472 137 N HA 0.322 5.062 4.740 0.000 0.000 0.289 137 N C -0.132 175.538 175.510 0.266 0.000 1.156 137 N CA -0.769 52.449 53.050 0.280 0.000 0.940 137 N CB 0.737 39.302 38.487 0.131 0.000 1.200 137 N HN 0.351 nan 8.380 nan 0.000 0.511 138 N N -0.400 118.345 118.700 0.075 0.000 2.669 138 N HA -0.221 4.519 4.740 0.000 0.000 0.266 138 N C -1.107 174.491 175.510 0.146 0.000 1.024 138 N CA 0.615 53.676 53.050 0.017 0.000 0.766 138 N CB -1.433 37.074 38.487 0.033 0.000 0.898 138 N HN 0.439 nan 8.380 nan 0.000 0.548 139 F N -1.765 118.297 119.950 0.188 0.000 2.585 139 F HA 0.876 5.403 4.527 0.000 0.000 0.350 139 F C -0.138 175.871 175.800 0.349 0.000 1.074 139 F CA -1.492 56.636 58.000 0.213 0.000 1.032 139 F CB 1.156 40.259 39.000 0.171 0.000 1.330 139 F HN 0.033 nan 8.300 nan 0.000 0.495 140 Y N 0.781 121.346 120.300 0.442 0.000 2.457 140 Y HA 0.381 4.931 4.550 0.000 0.000 0.322 140 Y C -3.018 173.048 175.900 0.276 0.000 1.218 140 Y CA -1.879 56.430 58.100 0.349 0.000 1.116 140 Y CB 1.732 40.314 38.460 0.204 0.000 1.335 140 Y HN 0.569 nan 8.280 nan 0.000 0.452 141 P HA 0.121 nan 4.420 nan 0.000 0.277 141 P C 0.096 177.273 177.300 -0.206 0.000 1.276 141 P CA -0.199 62.406 63.100 -0.825 0.000 0.788 141 P CB 1.288 32.601 31.700 -0.644 0.000 1.114 142 K N -0.237 119.885 120.400 -0.463 0.000 2.173 142 K HA -0.175 4.145 4.320 0.000 0.000 0.207 142 K C -0.278 176.278 176.600 -0.074 0.000 1.046 142 K CA 1.496 57.447 56.287 -0.559 0.000 0.929 142 K CB -0.630 31.293 32.500 -0.962 0.000 0.720 142 K HN 0.503 nan 8.250 nan 0.000 0.453 143 D N 0.509 120.847 120.400 -0.103 0.000 2.389 143 D HA 0.304 4.944 4.640 0.000 0.000 0.247 143 D C -0.112 176.189 176.300 0.002 0.000 1.128 143 D CA 0.367 54.337 54.000 -0.049 0.000 0.884 143 D CB 1.188 41.940 40.800 -0.081 0.000 1.194 143 D HN 0.192 nan 8.370 nan 0.000 0.441 144 I N 0.937 121.509 120.570 0.004 0.000 2.639 144 I HA 0.125 4.295 4.170 0.000 0.000 0.293 144 I C -2.080 174.032 176.117 -0.008 0.000 1.762 144 I CA -0.721 60.526 61.300 -0.088 0.000 0.993 144 I CB 1.463 39.226 38.000 -0.396 0.000 1.518 144 I HN 0.262 nan 8.210 nan 0.000 0.517 145 N N 6.201 124.877 118.700 -0.040 0.000 2.399 145 N HA 0.465 5.205 4.740 0.000 0.000 0.280 145 N C -0.739 174.745 175.510 -0.043 0.000 1.008 145 N CA -0.348 52.706 53.050 0.007 0.000 0.894 145 N CB 2.733 41.233 38.487 0.021 0.000 1.273 145 N HN 0.225 nan 8.380 nan 0.000 0.486 146 V N 1.567 121.459 119.914 -0.035 0.000 3.083 146 V HA 0.391 4.511 4.120 0.000 0.000 0.306 146 V C 0.500 176.556 176.094 -0.062 0.000 1.077 146 V CA -0.249 61.988 62.300 -0.105 0.000 1.073 146 V CB 1.194 32.946 31.823 -0.118 0.000 1.081 146 V HN 0.587 nan 8.190 nan 0.000 0.474 147 K N 1.268 121.579 120.400 -0.149 0.000 2.550 147 K HA 0.322 4.642 4.320 0.000 0.000 0.252 147 K C -2.104 174.418 176.600 -0.130 0.000 0.943 147 K CA -0.581 55.679 56.287 -0.045 0.000 0.806 147 K CB 1.507 33.989 32.500 -0.029 0.000 1.289 147 K HN 0.607 nan 8.250 nan 0.000 0.435 148 W N 2.739 124.044 121.300 0.007 0.000 2.436 148 W HA 0.503 5.163 4.660 0.000 0.000 0.347 148 W C -0.244 176.282 176.519 0.011 0.000 1.136 148 W CA -0.348 57.008 57.345 0.019 0.000 1.286 148 W CB 1.407 30.883 29.460 0.027 0.000 1.253 148 W HN 0.303 nan 8.180 nan 0.000 0.617 149 K N 2.364 122.941 120.400 0.294 0.000 2.550 149 K HA 0.499 4.819 4.320 0.000 0.000 0.252 149 K C -1.414 175.271 176.600 0.142 0.000 0.943 149 K CA -0.733 55.642 56.287 0.147 0.000 0.806 149 K CB 2.147 34.676 32.500 0.049 0.000 1.289 149 K HN 0.312 nan 8.250 nan 0.000 0.435 150 I N 2.385 122.973 120.570 0.029 0.000 2.418 150 I HA 0.170 4.340 4.170 0.000 0.000 0.287 150 I C -0.580 175.420 176.117 -0.194 0.000 1.008 150 I CA -0.658 60.567 61.300 -0.126 0.000 1.104 150 I CB 1.686 39.580 38.000 -0.178 0.000 1.264 150 I HN 0.639 nan 8.210 nan 0.000 0.438 151 D N 5.904 126.157 120.400 -0.245 0.000 2.802 151 D HA -0.204 4.436 4.640 0.000 0.000 0.229 151 D C 1.244 177.489 176.300 -0.093 0.000 1.203 151 D CA 1.511 55.417 54.000 -0.156 0.000 0.712 151 D CB -0.638 40.107 40.800 -0.092 0.000 0.973 151 D HN 1.160 nan 8.370 nan 0.000 0.407 152 G N -0.527 108.225 108.800 -0.079 0.000 2.412 152 G HA2 -0.389 3.571 3.960 0.000 0.000 0.252 152 G HA3 -0.389 3.571 3.960 0.000 0.000 0.252 152 G C 0.559 175.440 174.900 -0.031 0.000 1.038 152 G CA 0.775 45.847 45.100 -0.048 0.000 0.628 152 G HN 0.653 nan 8.290 nan 0.000 0.531 153 S N 0.788 116.466 115.700 -0.037 0.000 2.548 153 S HA 0.424 4.894 4.470 0.000 0.000 0.277 153 S C 0.314 174.914 174.600 0.001 0.000 1.315 153 S CA -0.137 58.050 58.200 -0.022 0.000 1.050 153 S CB 1.804 64.982 63.200 -0.037 0.000 0.918 153 S HN 0.476 nan 8.310 nan 0.000 0.497 154 E N 2.215 122.425 120.200 0.016 0.000 1.802 154 E HA 0.062 4.412 4.350 0.000 0.000 0.265 154 E C 0.026 176.659 176.600 0.054 0.000 1.168 154 E CA -0.554 55.873 56.400 0.046 0.000 1.033 154 E CB 0.194 29.917 29.700 0.038 0.000 1.095 154 E HN 0.316 nan 8.360 nan 0.000 0.436 155 R N 2.804 123.345 120.500 0.069 0.000 2.370 155 R HA -0.008 4.332 4.340 0.000 0.000 0.309 155 R C 0.117 176.464 176.300 0.078 0.000 1.059 155 R CA 0.640 56.769 56.100 0.047 0.000 0.981 155 R CB 0.471 30.784 30.300 0.022 0.000 0.972 155 R HN 0.509 nan 8.270 nan 0.000 0.437 156 Q N 2.235 122.064 119.800 0.048 0.000 2.217 156 Q HA 0.227 4.567 4.340 0.000 0.000 0.217 156 Q C -0.498 175.518 176.000 0.026 0.000 0.844 156 Q CA 0.076 55.914 55.803 0.059 0.000 0.957 156 Q CB 0.619 29.390 28.738 0.055 0.000 1.127 156 Q HN 0.672 nan 8.270 nan 0.000 0.503 157 N N -0.284 118.414 118.700 -0.003 0.000 2.417 157 N HA 0.457 5.197 4.740 0.000 0.000 0.300 157 N C 0.118 175.592 175.510 -0.061 0.000 1.102 157 N CA -0.034 53.004 53.050 -0.019 0.000 0.886 157 N CB 1.542 40.022 38.487 -0.012 0.000 1.203 157 N HN 0.174 nan 8.380 nan 0.000 0.496 158 G N -0.082 108.679 108.800 -0.066 0.000 2.134 158 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 158 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 158 G C -0.444 174.361 174.900 -0.158 0.000 0.993 158 G CA -0.398 44.638 45.100 -0.107 0.000 0.669 158 G HN 0.412 nan 8.290 nan 0.000 0.519 159 V N 1.240 121.086 119.914 -0.114 0.000 2.459 159 V HA 0.751 4.871 4.120 0.000 0.000 0.295 159 V C 0.405 176.481 176.094 -0.030 0.000 1.029 159 V CA -0.735 61.498 62.300 -0.112 0.000 0.874 159 V CB 1.841 33.632 31.823 -0.053 0.000 0.985 159 V HN 0.296 nan 8.190 nan 0.000 0.438 160 L N 4.933 126.134 121.223 -0.037 0.000 2.362 160 L HA 0.638 4.978 4.340 0.000 0.000 0.275 160 L C -0.498 176.357 176.870 -0.025 0.000 0.998 160 L CA -0.545 54.293 54.840 -0.004 0.000 0.820 160 L CB 2.083 44.133 42.059 -0.014 0.000 1.270 160 L HN 0.588 nan 8.230 nan 0.000 0.415 161 N N 1.177 119.854 118.700 -0.039 0.000 2.404 161 N HA 0.561 5.301 4.740 0.000 0.000 0.297 161 N C -1.095 174.225 175.510 -0.318 0.000 1.163 161 N CA -0.467 52.414 53.050 -0.281 0.000 0.864 161 N CB 2.335 40.529 38.487 -0.488 0.000 1.247 161 N HN 0.469 nan 8.380 nan 0.000 0.510 162 S N 0.252 115.646 115.700 -0.509 0.000 2.540 162 S HA 0.615 5.085 4.470 0.000 0.000 0.275 162 S C -1.830 172.596 174.600 -0.290 0.000 1.123 162 S CA -0.748 57.356 58.200 -0.161 0.000 0.907 162 S CB 0.823 64.020 63.200 -0.006 0.000 1.081 162 S HN 0.440 nan 8.310 nan 0.000 0.476 163 W N 2.792 124.166 121.300 0.124 0.000 2.761 163 W HA 0.414 5.074 4.660 -0.000 0.000 0.340 163 W C 0.365 176.956 176.519 0.121 0.000 1.072 163 W CA -0.796 56.636 57.345 0.145 0.000 1.215 163 W CB 1.915 31.451 29.460 0.128 0.000 1.420 163 W HN 0.809 nan 8.180 nan 0.000 0.519 164 T N -1.529 113.223 114.554 0.330 0.000 2.897 164 T HA 0.300 4.650 4.350 0.000 0.000 0.278 164 T C -0.130 174.727 174.700 0.261 0.000 0.981 164 T CA -0.682 61.548 62.100 0.217 0.000 0.973 164 T CB 1.738 70.678 68.868 0.119 0.000 1.092 164 T HN 0.157 nan 8.240 nan 0.000 0.543 165 D N 0.511 121.016 120.400 0.176 0.000 2.348 165 D HA 0.147 4.787 4.640 0.000 0.000 0.249 165 D C 0.302 176.661 176.300 0.097 0.000 1.110 165 D CA -0.309 53.804 54.000 0.187 0.000 0.967 165 D CB 0.766 41.634 40.800 0.113 0.000 1.139 165 D HN 0.716 nan 8.370 nan 0.000 0.466 166 Q N 1.268 121.088 119.800 0.034 0.000 2.398 166 Q HA -0.125 4.215 4.340 0.000 0.000 0.329 166 Q C -0.080 175.769 176.000 -0.251 0.000 1.079 166 Q CA 0.389 55.934 55.803 -0.430 0.000 1.041 166 Q CB 0.398 28.953 28.738 -0.305 0.000 1.084 166 Q HN 0.275 nan 8.270 nan 0.000 0.386 167 D N 2.557 122.776 120.400 -0.302 0.000 2.488 167 D HA -0.051 4.589 4.640 0.000 0.000 0.238 167 D C -0.035 176.190 176.300 -0.126 0.000 1.138 167 D CA 0.283 54.180 54.000 -0.171 0.000 0.873 167 D CB 1.068 41.767 40.800 -0.169 0.000 1.183 167 D HN 0.681 nan 8.370 nan 0.000 0.458 168 S N 3.234 118.888 115.700 -0.077 0.000 2.387 168 S HA -0.084 4.386 4.470 0.000 0.000 0.226 168 S C 1.695 176.266 174.600 -0.048 0.000 1.026 168 S CA 0.733 58.904 58.200 -0.049 0.000 0.972 168 S CB 0.272 63.455 63.200 -0.028 0.000 0.814 168 S HN 0.502 nan 8.310 nan 0.000 0.477 169 K N 0.948 121.316 120.400 -0.054 0.000 2.067 169 K HA -0.040 4.280 4.320 0.000 0.000 0.203 169 K C 1.026 177.589 176.600 -0.061 0.000 1.048 169 K CA 1.533 57.791 56.287 -0.048 0.000 0.954 169 K CB -0.064 32.411 32.500 -0.042 0.000 0.737 169 K HN 0.455 nan 8.250 nan 0.000 0.444 170 D N -1.705 118.647 120.400 -0.081 0.000 2.479 170 D HA 0.090 4.730 4.640 0.000 0.000 0.218 170 D C -0.322 175.896 176.300 -0.137 0.000 1.177 170 D CA -0.226 53.718 54.000 -0.094 0.000 0.830 170 D CB 0.764 41.518 40.800 -0.076 0.000 1.014 170 D HN -0.153 nan 8.370 nan 0.000 0.503 171 S N -0.763 114.840 115.700 -0.162 0.000 3.445 171 S HA -0.222 4.248 4.470 0.000 0.000 0.319 171 S C 0.713 175.136 174.600 -0.296 0.000 1.209 171 S CA 1.178 59.243 58.200 -0.226 0.000 0.934 171 S CB -2.634 60.443 63.200 -0.207 0.000 0.999 171 S HN 0.832 nan 8.310 nan 0.000 0.582 172 T N -1.630 112.766 114.554 -0.264 0.000 2.880 172 T HA 0.752 5.102 4.350 0.000 0.000 0.279 172 T C -0.225 174.182 174.700 -0.489 0.000 0.990 172 T CA -0.583 61.389 62.100 -0.212 0.000 0.938 172 T CB 0.856 69.663 68.868 -0.101 0.000 1.206 172 T HN 0.168 nan 8.240 nan 0.000 0.573 173 Y N -1.132 118.971 120.300 -0.328 0.000 2.602 173 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 173 Y C 0.305 175.638 175.900 -0.945 0.000 1.029 173 Y CA -0.872 56.917 58.100 -0.518 0.000 1.080 173 Y CB 2.694 40.868 38.460 -0.478 0.000 1.284 173 Y HN 0.778 nan 8.280 nan 0.000 0.485 174 S N 2.050 117.568 115.700 -0.303 0.000 2.564 174 S HA 0.705 5.175 4.470 0.000 0.000 0.274 174 S C -1.447 173.303 174.600 0.250 0.000 1.124 174 S CA -0.868 57.304 58.200 -0.047 0.000 0.869 174 S CB 1.968 65.177 63.200 0.014 0.000 1.105 174 S HN 0.636 nan 8.310 nan 0.000 0.472 175 M N 2.038 121.872 119.600 0.391 0.000 2.433 175 M HA 0.605 5.085 4.480 0.000 0.000 0.290 175 M C -1.478 174.879 176.300 0.095 0.000 1.173 175 M CA -0.316 55.036 55.300 0.087 0.000 0.905 175 M CB 2.095 34.663 32.600 -0.053 0.000 1.692 175 M HN 0.627 nan 8.290 nan 0.000 0.462 176 S N 1.904 117.586 115.700 -0.030 0.000 2.482 176 S HA 0.747 5.217 4.470 0.000 0.000 0.303 176 S C -1.393 173.158 174.600 -0.082 0.000 1.091 176 S CA -0.418 57.828 58.200 0.076 0.000 1.057 176 S CB 1.734 65.041 63.200 0.177 0.000 1.031 176 S HN 0.723 nan 8.310 nan 0.000 0.485 177 S N 2.675 118.366 115.700 -0.014 0.000 2.614 177 S HA 0.679 5.149 4.470 0.000 0.000 0.288 177 S C -1.309 173.390 174.600 0.166 0.000 1.137 177 S CA -0.420 57.834 58.200 0.089 0.000 0.992 177 S CB 1.399 64.741 63.200 0.237 0.000 1.026 177 S HN 0.730 nan 8.310 nan 0.000 0.486 178 T N 4.810 119.378 114.554 0.024 0.000 2.840 178 T HA 0.435 4.785 4.350 0.000 0.000 0.287 178 T C -1.058 173.441 174.700 -0.334 0.000 0.991 178 T CA -0.397 61.630 62.100 -0.123 0.000 0.964 178 T CB 1.092 69.883 68.868 -0.128 0.000 0.954 178 T HN 0.509 nan 8.240 nan 0.000 0.438 179 L N 4.349 125.156 121.223 -0.692 0.000 2.255 179 L HA 0.508 4.848 4.340 0.000 0.000 0.289 179 L C -0.092 176.483 176.870 -0.492 0.000 1.046 179 L CA 0.195 54.529 54.840 -0.844 0.000 0.816 179 L CB 0.573 41.681 42.059 -1.585 0.000 1.197 179 L HN 0.580 nan 8.230 nan 0.000 0.427 180 T N 6.462 120.826 114.554 -0.316 0.000 2.795 180 T HA 0.702 5.053 4.350 0.000 0.000 0.282 180 T C -0.198 174.407 174.700 -0.160 0.000 0.980 180 T CA -0.289 61.682 62.100 -0.215 0.000 1.012 180 T CB 0.842 69.620 68.868 -0.150 0.000 0.936 180 T HN 0.461 nan 8.240 nan 0.000 0.457 181 L N 1.578 122.726 121.223 -0.126 0.000 2.397 181 L HA 0.633 4.973 4.340 0.000 0.000 0.251 181 L C 0.534 177.397 176.870 -0.012 0.000 1.064 181 L CA -1.337 53.476 54.840 -0.045 0.000 0.859 181 L CB 2.317 44.381 42.059 0.009 0.000 1.468 181 L HN 0.650 nan 8.230 nan 0.000 0.411 182 T N -3.520 111.057 114.554 0.038 0.000 2.897 182 T HA 0.247 4.597 4.350 0.000 0.000 0.278 182 T C 0.715 175.477 174.700 0.104 0.000 0.981 182 T CA -0.656 61.473 62.100 0.048 0.000 0.973 182 T CB 1.886 70.779 68.868 0.043 0.000 1.092 182 T HN 0.691 nan 8.240 nan 0.000 0.543 183 K N 0.375 120.829 120.400 0.091 0.000 1.978 183 K HA -0.171 4.149 4.320 0.000 0.000 0.214 183 K C 0.942 177.618 176.600 0.126 0.000 1.049 183 K CA 2.134 58.498 56.287 0.129 0.000 0.939 183 K CB -0.802 31.749 32.500 0.084 0.000 0.721 183 K HN 0.623 nan 8.250 nan 0.000 0.441 184 D N 0.805 121.252 120.400 0.079 0.000 2.408 184 D HA -0.087 4.553 4.640 0.000 0.000 0.248 184 D C 1.104 177.452 176.300 0.080 0.000 1.122 184 D CA 0.590 54.624 54.000 0.057 0.000 0.964 184 D CB 0.253 41.076 40.800 0.037 0.000 0.884 184 D HN 0.261 nan 8.370 nan 0.000 0.524 185 E N -1.453 118.832 120.200 0.141 0.000 2.571 185 E HA -0.012 4.338 4.350 0.000 0.000 0.204 185 E C 0.972 177.788 176.600 0.360 0.000 0.851 185 E CA 0.015 56.548 56.400 0.221 0.000 1.358 185 E CB -0.057 29.747 29.700 0.174 0.000 1.327 185 E HN 0.330 nan 8.360 nan 0.000 0.665 186 Y N 1.603 122.015 120.300 0.186 0.000 2.519 186 Y HA 0.063 4.613 4.550 0.000 0.000 0.287 186 Y C 1.601 177.650 175.900 0.249 0.000 1.128 186 Y CA 1.315 59.567 58.100 0.253 0.000 1.282 186 Y CB 0.486 39.010 38.460 0.107 0.000 1.027 186 Y HN -0.076 nan 8.280 nan 0.000 0.551 187 E N -0.120 120.107 120.200 0.045 0.000 2.447 187 E HA 0.127 4.477 4.350 0.000 0.000 0.195 187 E C 1.087 177.604 176.600 -0.137 0.000 1.028 187 E CA 0.262 56.612 56.400 -0.083 0.000 0.876 187 E CB 0.128 29.829 29.700 0.002 0.000 0.885 187 E HN 0.317 nan 8.360 nan 0.000 0.500 188 R N 0.410 120.805 120.500 -0.175 0.000 2.480 188 R HA 0.197 4.537 4.340 0.000 0.000 0.277 188 R C -0.181 175.544 176.300 -0.958 0.000 1.008 188 R CA 0.149 55.983 56.100 -0.442 0.000 1.090 188 R CB 0.227 30.279 30.300 -0.413 0.000 1.234 188 R HN 0.136 nan 8.270 nan 0.000 0.549 189 H N -0.398 118.590 119.070 -0.137 0.000 2.981 189 H HA 0.125 4.681 4.556 0.000 0.000 0.327 189 H C -0.030 175.063 175.328 -0.393 0.000 1.342 189 H CA -0.722 55.169 56.048 -0.262 0.000 1.123 189 H CB 1.600 31.180 29.762 -0.303 0.000 1.851 189 H HN 0.044 nan 8.280 nan 0.000 0.531 190 N N -1.399 117.083 118.700 -0.363 0.000 2.200 190 N HA -0.020 4.720 4.740 0.000 0.000 0.233 190 N C -0.132 175.075 175.510 -0.505 0.000 1.236 190 N CA -0.096 52.731 53.050 -0.372 0.000 0.845 190 N CB 0.746 39.111 38.487 -0.203 0.000 1.257 190 N HN 0.192 nan 8.380 nan 0.000 0.472 191 S N 0.263 115.639 115.700 -0.540 0.000 2.592 191 S HA 0.339 4.809 4.470 0.000 0.000 0.305 191 S C -1.549 172.724 174.600 -0.544 0.000 1.118 191 S CA -0.575 57.356 58.200 -0.448 0.000 1.075 191 S CB -0.574 62.476 63.200 -0.250 0.000 1.107 191 S HN 0.238 nan 8.310 nan 0.000 0.503 192 Y N 2.813 122.845 120.300 -0.448 0.000 2.353 192 Y HA 0.408 4.958 4.550 0.000 0.000 0.340 192 Y C 0.809 176.602 175.900 -0.179 0.000 0.972 192 Y CA -0.690 57.205 58.100 -0.341 0.000 1.157 192 Y CB 1.572 39.665 38.460 -0.612 0.000 1.157 192 Y HN 0.347 nan 8.280 nan 0.000 0.495 193 T N 2.812 117.460 114.554 0.157 0.000 2.824 193 T HA 0.318 4.668 4.350 0.000 0.000 0.282 193 T C -1.092 173.516 174.700 -0.153 0.000 0.993 193 T CA -0.588 61.529 62.100 0.029 0.000 0.967 193 T CB 1.082 69.936 68.868 -0.022 0.000 0.960 193 T HN 0.727 nan 8.240 nan 0.000 0.441 194 c N 4.189 122.596 118.600 -0.321 0.000 2.281 194 c HA 0.690 5.260 4.570 0.000 0.000 0.323 194 c C -0.087 173.770 174.090 -0.388 0.000 1.270 194 c CA -0.439 55.476 56.329 -0.689 0.000 1.559 194 c CB -0.767 41.290 42.510 -0.754 0.000 2.239 194 c HN 1.038 nan 8.230 nan 0.000 0.488 195 E N 4.281 124.259 120.200 -0.371 0.000 2.222 195 E HA 0.695 5.045 4.350 0.000 0.000 0.267 195 E C -0.999 175.482 176.600 -0.198 0.000 0.884 195 E CA -0.456 55.815 56.400 -0.216 0.000 0.764 195 E CB 1.848 31.462 29.700 -0.143 0.000 1.169 195 E HN 0.881 nan 8.360 nan 0.000 0.413 196 A N 3.246 125.974 122.820 -0.153 0.000 2.288 196 A HA 0.499 4.819 4.320 0.000 0.000 0.320 196 A C 0.166 177.686 177.584 -0.107 0.000 1.217 196 A CA -0.414 51.535 52.037 -0.146 0.000 0.840 196 A CB 0.998 19.904 19.000 -0.157 0.000 1.179 196 A HN 0.721 nan 8.150 nan 0.000 0.504 204 P HA 0.462 nan 4.420 nan 0.000 0.274 204 P C -0.858 176.426 177.300 -0.027 0.000 1.237 204 P CA -0.588 62.497 63.100 -0.025 0.000 0.793 204 P CB 0.250 31.932 31.700 -0.031 0.000 0.977 205 I N 1.872 122.421 120.570 -0.036 0.000 2.287 205 I HA 0.239 4.409 4.170 0.000 0.000 0.290 205 I C 0.247 176.330 176.117 -0.056 0.000 1.069 205 I CA -0.720 60.560 61.300 -0.034 0.000 1.237 205 I CB 0.485 38.467 38.000 -0.029 0.000 1.418 205 I HN 0.071 nan 8.210 nan 0.000 0.481 206 V N 6.780 126.664 119.914 -0.050 0.000 2.914 206 V HA 0.641 4.761 4.120 0.000 0.000 0.314 206 V C -0.065 175.996 176.094 -0.055 0.000 1.084 206 V CA -0.850 61.410 62.300 -0.067 0.000 0.963 206 V CB 3.154 34.943 31.823 -0.058 0.000 1.025 206 V HN 0.519 nan 8.190 nan 0.000 0.432 207 K N 1.628 121.987 120.400 -0.068 0.000 2.535 207 K HA 0.738 5.058 4.320 0.000 0.000 0.251 207 K C -1.328 175.271 176.600 -0.002 0.000 0.942 207 K CA -0.386 55.879 56.287 -0.036 0.000 0.798 207 K CB 2.315 34.782 32.500 -0.054 0.000 1.267 207 K HN 0.790 nan 8.250 nan 0.000 0.434 208 S N 1.375 117.109 115.700 0.057 0.000 2.651 208 S HA 0.827 5.297 4.470 0.000 0.000 0.279 208 S C -1.223 173.519 174.600 0.236 0.000 1.148 208 S CA -0.879 57.387 58.200 0.110 0.000 0.837 208 S CB 1.390 64.596 63.200 0.009 0.000 1.138 208 S HN 0.514 nan 8.310 nan 0.000 0.478 209 F N -0.902 119.098 119.950 0.083 0.000 2.668 209 F HA 0.700 5.227 4.527 0.000 0.000 0.309 209 F C -1.522 174.354 175.800 0.126 0.000 1.117 209 F CA -0.947 57.106 58.000 0.089 0.000 0.951 209 F CB 0.975 40.035 39.000 0.100 0.000 1.323 209 F HN 0.346 nan 8.300 nan 0.000 0.451 210 N N 1.352 120.103 118.700 0.085 0.000 2.362 210 N HA 0.283 5.023 4.740 0.000 0.000 0.298 210 N C -0.084 175.497 175.510 0.118 0.000 1.048 210 N CA -0.797 52.224 53.050 -0.048 0.000 0.858 210 N CB 2.533 41.002 38.487 -0.030 0.000 1.218 210 N HN 0.854 nan 8.380 nan 0.000 0.488 211 R N 1.567 122.090 120.500 0.038 0.000 2.416 211 R HA -0.032 4.308 4.340 0.000 0.000 0.207 211 R C 0.273 176.618 176.300 0.075 0.000 1.220 211 R CA 0.119 56.289 56.100 0.116 0.000 1.194 211 R CB -0.716 29.531 30.300 -0.088 0.000 0.892 211 R HN 0.569 nan 8.270 nan 0.000 0.481 212 N N 0.000 118.750 118.700 0.084 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.085 53.050 0.058 0.000 0.885 212 N CB 0.000 38.530 38.487 0.071 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667