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 2g2r_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPV LVKPGTSLKM ScKASGYTFT AYYMNWMKQS HGKRLEWIAV DATA SEQUENCE IPYNGFTTYN QKFKGKATLT VDKSSNTAYM DLTSEDSAVY YcVPYDYAAR DATA SEQUENCE VYWGHGTLVT VSTAKTTAPS VYPLAPVCGG XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPALLQS XXGLYTLSSS VTVTSNXTWP DATA SEQUENCE XSQTITXcNV AHPASSTKVD KKIXXEPRG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 2 V N 3.708 123.568 119.914 -0.089 0.000 2.529 2 V HA 0.173 4.287 4.120 -0.009 0.000 0.292 2 V C -0.184 175.850 176.094 -0.100 0.000 1.028 2 V CA 0.516 62.707 62.300 -0.182 0.000 1.074 2 V CB 1.004 32.387 31.823 -0.734 0.000 0.958 2 V HN 0.597 nan 8.190 nan 0.000 0.481 3 Q N 5.028 124.807 119.800 -0.035 0.000 2.331 3 Q HA 0.644 4.979 4.340 -0.009 0.000 0.272 3 Q C -1.469 174.535 176.000 0.007 0.000 1.062 3 Q CA -0.722 55.076 55.803 -0.008 0.000 0.806 3 Q CB 3.086 31.823 28.738 -0.002 0.000 1.312 3 Q HN 0.592 nan 8.270 nan 0.000 0.431 4 L N 1.709 122.935 121.223 0.005 0.000 2.381 4 L HA 0.479 4.814 4.340 -0.009 0.000 0.274 4 L C -0.594 176.289 176.870 0.023 0.000 0.988 4 L CA -0.492 54.353 54.840 0.009 0.000 0.824 4 L CB 2.249 44.308 42.059 -0.000 0.000 1.263 4 L HN 0.467 nan 8.230 nan 0.000 0.410 5 Q N 3.310 123.122 119.800 0.020 0.000 2.341 5 Q HA 0.380 4.715 4.340 -0.009 0.000 0.268 5 Q C -1.295 174.733 176.000 0.046 0.000 1.013 5 Q CA -0.577 55.254 55.803 0.047 0.000 0.798 5 Q CB 1.705 30.459 28.738 0.028 0.000 1.253 5 Q HN 0.553 nan 8.270 nan 0.000 0.457 6 Q N 1.241 121.090 119.800 0.083 0.000 2.222 6 Q HA 0.370 4.704 4.340 -0.009 0.000 0.252 6 Q C -0.347 175.707 176.000 0.090 0.000 0.926 6 Q CA -0.592 55.269 55.803 0.098 0.000 0.899 6 Q CB 1.809 30.622 28.738 0.126 0.000 1.250 6 Q HN 0.713 nan 8.270 nan 0.000 0.441 7 S N 0.397 116.155 115.700 0.096 0.000 2.566 7 S HA 0.221 4.686 4.470 -0.009 0.000 0.280 7 S C 0.565 175.205 174.600 0.066 0.000 1.343 7 S CA -0.544 57.701 58.200 0.075 0.000 1.036 7 S CB 0.429 63.677 63.200 0.081 0.000 0.866 7 S HN 0.720 nan 8.310 nan 0.000 0.526 8 G N 1.423 110.248 108.800 0.042 0.000 2.684 8 G HA2 0.445 4.400 3.960 -0.009 0.000 0.255 8 G HA3 0.445 4.400 3.960 -0.009 0.000 0.255 8 G C -2.377 172.536 174.900 0.023 0.000 1.219 8 G CA -1.361 43.754 45.100 0.026 0.000 0.901 8 G HN 0.605 nan 8.290 nan 0.000 0.548 9 P HA 0.233 nan 4.420 nan 0.000 0.269 9 P C -0.323 176.974 177.300 -0.005 0.000 1.215 9 P CA 0.016 63.117 63.100 0.001 0.000 0.780 9 P CB 1.103 32.788 31.700 -0.025 0.000 0.898 10 V N -0.107 119.811 119.914 0.007 0.000 2.925 10 V HA 0.587 4.702 4.120 -0.009 0.000 0.311 10 V C -0.720 175.380 176.094 0.011 0.000 1.104 10 V CA -1.241 61.064 62.300 0.007 0.000 0.954 10 V CB 1.877 33.712 31.823 0.020 0.000 1.022 10 V HN 0.393 nan 8.190 nan 0.000 0.427 11 L N 5.059 126.290 121.223 0.013 0.000 2.305 11 L HA 0.889 5.224 4.340 -0.009 0.000 0.284 11 L C -0.373 176.534 176.870 0.062 0.000 1.013 11 L CA -0.235 54.630 54.840 0.042 0.000 0.819 11 L CB 1.463 43.549 42.059 0.046 0.000 1.227 11 L HN 0.939 nan 8.230 nan 0.000 0.417 12 V N 1.679 121.638 119.914 0.075 0.000 2.876 12 V HA 0.635 4.749 4.120 -0.009 0.000 0.312 12 V C -0.242 175.897 176.094 0.075 0.000 1.085 12 V CA -1.096 61.241 62.300 0.062 0.000 0.945 12 V CB 1.591 33.437 31.823 0.040 0.000 1.017 12 V HN 0.723 nan 8.190 nan 0.000 0.428 13 K N 2.953 123.389 120.400 0.060 0.000 2.295 13 K HA 0.406 4.721 4.320 -0.009 0.000 0.270 13 K C -2.559 174.067 176.600 0.044 0.000 1.011 13 K CA -1.368 54.952 56.287 0.055 0.000 0.953 13 K CB 0.471 32.996 32.500 0.041 0.000 0.956 13 K HN 0.523 nan 8.250 nan 0.000 0.477 14 P HA -0.071 nan 4.420 nan 0.000 0.264 14 P C 0.461 177.774 177.300 0.021 0.000 1.183 14 P CA 0.845 63.966 63.100 0.036 0.000 0.763 14 P CB 0.530 32.250 31.700 0.034 0.000 0.807 15 G N 1.008 109.817 108.800 0.016 0.000 2.176 15 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.253 15 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.253 15 G C 0.409 175.308 174.900 -0.001 0.000 0.979 15 G CA 0.416 45.519 45.100 0.005 0.000 0.641 15 G HN 0.830 nan 8.290 nan 0.000 0.530 16 T N -2.256 112.299 114.554 0.002 0.000 2.893 16 T HA 0.778 5.122 4.350 -0.009 0.000 0.279 16 T C 0.249 174.938 174.700 -0.018 0.000 0.991 16 T CA 0.342 62.438 62.100 -0.007 0.000 0.950 16 T CB 2.123 70.991 68.868 -0.001 0.000 1.223 16 T HN 0.489 nan 8.240 nan 0.000 0.585 17 S N -0.056 115.628 115.700 -0.027 0.000 2.568 17 S HA 0.764 5.229 4.470 -0.009 0.000 0.302 17 S C -1.383 173.188 174.600 -0.048 0.000 1.082 17 S CA -0.735 57.438 58.200 -0.045 0.000 1.009 17 S CB 1.168 64.337 63.200 -0.052 0.000 1.069 17 S HN 0.784 nan 8.310 nan 0.000 0.500 18 L N 2.572 123.752 121.223 -0.071 0.000 2.431 18 L HA 0.619 4.953 4.340 -0.009 0.000 0.266 18 L C -1.069 175.740 176.870 -0.102 0.000 0.978 18 L CA -0.304 54.491 54.840 -0.074 0.000 0.822 18 L CB 1.694 43.706 42.059 -0.078 0.000 1.310 18 L HN 0.568 nan 8.230 nan 0.000 0.409 19 K N 5.031 125.387 120.400 -0.073 0.000 2.307 19 K HA 0.609 4.923 4.320 -0.009 0.000 0.263 19 K C -1.127 175.470 176.600 -0.005 0.000 0.973 19 K CA -0.506 55.743 56.287 -0.062 0.000 0.846 19 K CB 1.197 33.662 32.500 -0.058 0.000 1.100 19 K HN 0.758 nan 8.250 nan 0.000 0.438 20 M N 2.087 121.664 119.600 -0.037 0.000 2.423 20 M HA 0.247 4.722 4.480 -0.009 0.000 0.335 20 M C -0.234 176.157 176.300 0.153 0.000 1.177 20 M CA -0.466 54.856 55.300 0.037 0.000 1.038 20 M CB 2.019 34.603 32.600 -0.026 0.000 1.641 20 M HN 0.645 nan 8.290 nan 0.000 0.455 21 S N 0.826 116.629 115.700 0.172 0.000 2.568 21 S HA 0.744 5.208 4.470 -0.009 0.000 0.302 21 S C -1.042 173.629 174.600 0.118 0.000 1.082 21 S CA -0.910 57.309 58.200 0.031 0.000 1.009 21 S CB 1.964 65.139 63.200 -0.042 0.000 1.069 21 S HN 0.911 nan 8.310 nan 0.000 0.500 22 c N 2.780 121.393 118.600 0.022 0.000 2.571 22 c HA 0.735 5.300 4.570 -0.009 0.000 0.343 22 c C -0.854 173.194 174.090 -0.070 0.000 1.082 22 c CA -0.532 55.811 56.329 0.024 0.000 1.339 22 c CB -0.050 42.456 42.510 -0.007 0.000 1.893 22 c HN 1.094 nan 8.230 nan 0.000 0.445 23 K N 4.662 125.011 120.400 -0.084 0.000 2.234 23 K HA 0.790 5.104 4.320 -0.009 0.000 0.277 23 K C -0.247 176.292 176.600 -0.102 0.000 1.038 23 K CA 0.063 56.265 56.287 -0.143 0.000 0.888 23 K CB 1.226 33.649 32.500 -0.129 0.000 1.091 23 K HN 0.877 nan 8.250 nan 0.000 0.467 24 A N 3.133 125.866 122.820 -0.146 0.000 2.325 24 A HA 0.752 5.067 4.320 -0.009 0.000 0.333 24 A C -0.917 176.530 177.584 -0.228 0.000 1.155 24 A CA -0.387 51.599 52.037 -0.085 0.000 0.814 24 A CB 0.831 19.886 19.000 0.091 0.000 1.206 24 A HN 0.953 nan 8.150 nan 0.000 0.482 25 S N -0.388 115.204 115.700 -0.180 0.000 2.570 25 S HA 0.741 5.206 4.470 -0.009 0.000 0.270 25 S C 0.269 174.787 174.600 -0.137 0.000 1.149 25 S CA 0.095 58.167 58.200 -0.213 0.000 0.837 25 S CB 1.192 64.312 63.200 -0.133 0.000 1.124 25 S HN 2.618 nan 8.310 nan 0.000 0.465 26 G N 0.009 108.723 108.800 -0.143 0.000 2.179 26 G HA2 -0.061 3.894 3.960 -0.009 0.000 0.220 26 G HA3 -0.061 3.894 3.960 -0.009 0.000 0.220 26 G C -0.349 174.554 174.900 0.006 0.000 0.990 26 G CA 0.598 45.668 45.100 -0.049 0.000 0.646 26 G HN 2.086 nan 8.290 nan 0.000 0.517 27 Y N -1.612 118.559 120.300 -0.215 0.000 2.670 27 Y HA 0.727 5.273 4.550 -0.006 0.000 0.334 27 Y C -0.041 175.709 175.900 -0.249 0.000 1.185 27 Y CA -0.914 57.016 58.100 -0.283 0.000 1.053 27 Y CB 0.339 38.454 38.460 -0.576 0.000 1.298 27 Y HN 0.140 nan 8.280 nan 0.000 0.459 28 T N 3.539 118.004 114.554 -0.148 0.000 2.738 28 T HA 0.056 4.400 4.350 -0.009 0.000 0.293 28 T C 0.589 175.165 174.700 -0.207 0.000 0.913 28 T CA -0.088 61.920 62.100 -0.153 0.000 1.103 28 T CB -0.091 68.755 68.868 -0.037 0.000 0.880 28 T HN 0.646 nan 8.240 nan 0.000 0.526 29 F N 4.068 123.737 119.950 -0.467 0.000 2.087 29 F HA -0.233 4.288 4.527 -0.010 0.000 0.299 29 F C 2.545 178.316 175.800 -0.048 0.000 1.100 29 F CA 2.236 59.983 58.000 -0.422 0.000 1.226 29 F CB -0.780 38.036 39.000 -0.307 0.000 0.983 29 F HN 0.629 nan 8.300 nan 0.000 0.479 30 T N -2.021 112.495 114.554 -0.063 0.000 3.113 30 T HA 0.165 4.510 4.350 -0.009 0.000 0.263 30 T C 1.815 176.524 174.700 0.014 0.000 1.143 30 T CA 0.579 62.664 62.100 -0.024 0.000 1.090 30 T CB -0.649 68.333 68.868 0.190 0.000 0.922 30 T HN 0.291 nan 8.240 nan 0.000 0.521 31 A N 0.018 122.853 122.820 0.024 0.000 2.132 31 A HA 0.352 4.666 4.320 -0.009 0.000 0.213 31 A C 0.030 177.687 177.584 0.123 0.000 1.154 31 A CA 0.017 52.078 52.037 0.040 0.000 0.753 31 A CB -0.140 18.898 19.000 0.062 0.000 0.826 31 A HN 0.544 nan 8.150 nan 0.000 0.469 32 Y N -1.032 119.186 120.300 -0.137 0.000 2.377 32 Y HA 0.553 5.098 4.550 -0.009 0.000 0.339 32 Y C -0.398 175.464 175.900 -0.064 0.000 1.011 32 Y CA -2.449 55.537 58.100 -0.190 0.000 1.093 32 Y CB -0.147 38.167 38.460 -0.245 0.000 1.201 32 Y HN 0.171 nan 8.280 nan 0.000 0.455 33 Y N 2.281 122.785 120.300 0.339 0.000 2.480 33 Y HA 0.207 4.752 4.550 -0.009 0.000 0.338 33 Y C 0.504 176.506 175.900 0.170 0.000 1.220 33 Y CA -0.568 57.672 58.100 0.233 0.000 1.430 33 Y CB 0.407 39.016 38.460 0.248 0.000 1.311 33 Y HN 0.511 nan 8.280 nan 0.000 0.575 34 M N 4.559 124.324 119.600 0.276 0.000 2.072 34 M HA 0.338 4.813 4.480 -0.009 0.000 0.331 34 M C -1.089 175.273 176.300 0.104 0.000 1.004 34 M CA -0.273 55.101 55.300 0.123 0.000 0.952 34 M CB 0.085 32.740 32.600 0.090 0.000 1.511 34 M HN 0.522 nan 8.290 nan 0.000 0.422 35 N N 3.287 122.001 118.700 0.024 0.000 2.493 35 N HA 0.360 5.095 4.740 -0.009 0.000 0.275 35 N C -1.545 173.816 175.510 -0.248 0.000 1.186 35 N CA 0.024 53.108 53.050 0.057 0.000 0.978 35 N CB 0.896 39.489 38.487 0.176 0.000 1.184 35 N HN 0.592 nan 8.380 nan 0.000 0.487 36 W N 0.781 121.987 121.300 -0.156 0.000 2.739 36 W HA 0.471 5.128 4.660 -0.005 0.000 0.331 36 W C -0.217 176.186 176.519 -0.193 0.000 1.049 36 W CA -0.605 56.645 57.345 -0.158 0.000 1.234 36 W CB 1.158 30.516 29.460 -0.170 0.000 1.404 36 W HN 0.066 nan 8.180 nan 0.000 0.477 37 M N 2.676 122.369 119.600 0.155 0.000 2.602 37 M HA 0.457 4.932 4.480 -0.009 0.000 0.312 37 M C -0.651 175.800 176.300 0.252 0.000 1.181 37 M CA -1.157 54.242 55.300 0.165 0.000 0.910 37 M CB 2.122 34.817 32.600 0.159 0.000 1.723 37 M HN 0.429 nan 8.290 nan 0.000 0.459 38 K N 1.682 122.174 120.400 0.153 0.000 2.324 38 K HA 0.476 4.791 4.320 -0.009 0.000 0.253 38 K C -1.368 175.272 176.600 0.067 0.000 0.932 38 K CA -0.360 55.925 56.287 -0.005 0.000 0.799 38 K CB 2.402 34.886 32.500 -0.028 0.000 1.154 38 K HN 0.778 nan 8.250 nan 0.000 0.425 39 Q N 2.306 122.098 119.800 -0.013 0.000 2.330 39 Q HA 0.334 4.669 4.340 -0.009 0.000 0.269 39 Q C -1.470 174.464 176.000 -0.111 0.000 1.022 39 Q CA -0.613 55.205 55.803 0.026 0.000 0.796 39 Q CB 1.987 30.844 28.738 0.198 0.000 1.271 39 Q HN 0.584 nan 8.270 nan 0.000 0.450 40 S N 3.231 118.829 115.700 -0.170 0.000 2.475 40 S HA 0.222 4.686 4.470 -0.009 0.000 0.298 40 S C -0.766 173.509 174.600 -0.541 0.000 1.119 40 S CA -0.380 57.690 58.200 -0.216 0.000 1.085 40 S CB 0.596 63.743 63.200 -0.089 0.000 1.028 40 S HN 0.958 nan 8.310 nan 0.000 0.489 41 H N 0.902 119.999 119.070 0.045 0.000 2.655 41 H HA -0.239 4.312 4.556 -0.008 0.000 0.313 41 H C 0.736 176.096 175.328 0.053 0.000 1.141 41 H CA 0.636 56.716 56.048 0.053 0.000 1.138 41 H CB -2.184 27.612 29.762 0.057 0.000 1.446 41 H HN 1.300 nan 8.280 nan 0.000 0.415 42 G N 0.109 108.903 108.800 -0.011 0.000 2.233 42 G HA2 -0.404 3.551 3.960 -0.009 0.000 0.270 42 G HA3 -0.404 3.551 3.960 -0.009 0.000 0.270 42 G C 0.582 175.482 174.900 -0.001 0.000 1.011 42 G CA 1.531 46.644 45.100 0.022 0.000 0.762 42 G HN 0.803 nan 8.290 nan 0.000 0.511 43 K N -1.045 119.277 120.400 -0.131 0.000 2.737 43 K HA 0.207 4.522 4.320 -0.009 0.000 0.222 43 K C 1.218 177.751 176.600 -0.112 0.000 1.609 43 K CA -0.258 55.985 56.287 -0.074 0.000 0.976 43 K CB 0.367 32.912 32.500 0.075 0.000 1.947 43 K HN 0.184 nan 8.250 nan 0.000 0.433 44 R N 2.297 122.651 120.500 -0.243 0.000 2.489 44 R HA 0.170 4.504 4.340 -0.009 0.000 0.287 44 R C -1.081 175.209 176.300 -0.017 0.000 1.053 44 R CA 0.058 56.108 56.100 -0.082 0.000 1.036 44 R CB 0.202 30.472 30.300 -0.049 0.000 0.966 44 R HN 0.200 nan 8.270 nan 0.000 0.432 45 L N 4.285 125.547 121.223 0.065 0.000 2.329 45 L HA 0.429 4.764 4.340 -0.009 0.000 0.279 45 L C -0.417 176.563 176.870 0.182 0.000 1.014 45 L CA -0.477 54.446 54.840 0.138 0.000 0.814 45 L CB 2.013 44.168 42.059 0.160 0.000 1.257 45 L HN 0.705 nan 8.230 nan 0.000 0.424 46 E N 1.772 122.104 120.200 0.220 0.000 2.293 46 E HA 0.194 4.539 4.350 -0.009 0.000 0.270 46 E C -1.775 174.990 176.600 0.274 0.000 0.879 46 E CA -0.779 55.784 56.400 0.272 0.000 0.756 46 E CB 2.591 32.494 29.700 0.339 0.000 1.208 46 E HN 0.417 nan 8.360 nan 0.000 0.428 47 W N 4.206 125.571 121.300 0.108 0.000 2.316 47 W HA 0.338 4.993 4.660 -0.009 0.000 0.311 47 W C -0.266 176.261 176.519 0.013 0.000 1.217 47 W CA -0.181 57.193 57.345 0.048 0.000 1.199 47 W CB 0.450 29.934 29.460 0.039 0.000 1.202 47 W HN 0.631 nan 8.180 nan 0.000 0.528 48 I N 4.383 124.507 120.570 -0.744 0.000 2.512 48 I HA 0.311 4.476 4.170 -0.009 0.000 0.247 48 I C 1.090 176.562 176.117 -1.076 0.000 1.094 48 I CA 0.806 61.576 61.300 -0.883 0.000 1.427 48 I CB -0.357 37.176 38.000 -0.779 0.000 1.149 48 I HN 0.517 nan 8.210 nan 0.000 0.438 49 A N -0.518 121.462 122.820 -1.399 0.000 2.544 49 A HA 0.648 4.962 4.320 -0.009 0.000 0.291 49 A C -1.788 175.482 177.584 -0.523 0.000 1.055 49 A CA -0.400 50.985 52.037 -1.086 0.000 0.651 49 A CB 1.268 19.848 19.000 -0.701 0.000 1.296 49 A HN -0.143 nan 8.150 nan 0.000 0.431 50 V N 1.380 121.207 119.914 -0.145 0.000 2.841 50 V HA 0.785 4.900 4.120 -0.009 0.000 0.310 50 V C -0.546 175.545 176.094 -0.004 0.000 1.090 50 V CA -0.088 62.281 62.300 0.115 0.000 0.930 50 V CB 1.611 33.620 31.823 0.311 0.000 1.014 50 V HN 1.182 nan 8.190 nan 0.000 0.425 51 I N 5.279 125.910 120.570 0.103 0.000 4.520 51 I HA 0.653 4.818 4.170 -0.009 0.000 0.203 51 I C -2.119 174.139 176.117 0.235 0.000 1.086 51 I CA -1.781 59.580 61.300 0.101 0.000 1.569 51 I CB 2.779 40.848 38.000 0.116 0.000 1.336 51 I HN 0.604 nan 8.210 nan 0.000 0.429 52 P HA 0.100 nan 4.420 nan 0.000 0.507 52 P C 0.251 177.640 177.300 0.148 0.000 1.183 52 P CA -0.074 63.062 63.100 0.060 0.000 2.191 52 P CB 0.562 32.057 31.700 -0.341 0.000 1.307 53 Y N 3.362 123.710 120.300 0.079 0.000 2.114 53 Y HA -0.190 4.355 4.550 -0.008 0.000 0.284 53 Y C 1.359 177.325 175.900 0.110 0.000 1.143 53 Y CA 2.587 60.742 58.100 0.092 0.000 1.135 53 Y CB -0.635 37.885 38.460 0.100 0.000 0.980 53 Y HN -0.076 nan 8.280 nan 0.000 0.499 54 N N -1.484 117.233 118.700 0.028 0.000 2.184 54 N HA 0.200 4.935 4.740 -0.009 0.000 0.206 54 N C 1.279 176.841 175.510 0.087 0.000 1.151 54 N CA 0.702 53.721 53.050 -0.051 0.000 0.878 54 N CB 0.254 38.756 38.487 0.024 0.000 1.014 54 N HN 0.422 nan 8.380 nan 0.000 0.512 55 G N -0.055 108.833 108.800 0.147 0.000 2.162 55 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.260 55 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.260 55 G C -0.368 174.632 174.900 0.167 0.000 0.976 55 G CA 0.154 45.342 45.100 0.147 0.000 0.655 55 G HN 0.486 nan 8.290 nan 0.000 0.533 56 F N 3.371 123.361 119.950 0.067 0.000 2.472 56 F HA 0.548 5.069 4.527 -0.010 0.000 0.364 56 F C 0.987 176.799 175.800 0.020 0.000 1.090 56 F CA 0.384 58.413 58.000 0.048 0.000 1.188 56 F CB 0.862 39.891 39.000 0.049 0.000 1.105 56 F HN 0.267 nan 8.300 nan 0.000 0.536 57 T N 2.067 116.241 114.554 -0.634 0.000 2.855 57 T HA 0.572 4.917 4.350 -0.009 0.000 0.281 57 T C -0.399 173.822 174.700 -0.798 0.000 1.007 57 T CA -0.768 60.976 62.100 -0.593 0.000 1.009 57 T CB 1.489 70.017 68.868 -0.566 0.000 0.983 57 T HN 0.550 nan 8.240 nan 0.000 0.455 58 T N 3.148 117.406 114.554 -0.494 0.000 2.786 58 T HA 0.469 4.814 4.350 -0.009 0.000 0.283 58 T C -1.132 173.398 174.700 -0.283 0.000 0.992 58 T CA -0.369 61.587 62.100 -0.241 0.000 0.954 58 T CB 0.205 69.110 68.868 0.062 0.000 0.934 58 T HN 0.568 nan 8.240 nan 0.000 0.440 59 Y N 2.108 122.386 120.300 -0.036 0.000 2.352 59 Y HA 0.391 4.936 4.550 -0.008 0.000 0.326 59 Y C 0.918 176.826 175.900 0.014 0.000 1.166 59 Y CA -1.078 56.964 58.100 -0.096 0.000 1.182 59 Y CB 0.851 39.269 38.460 -0.070 0.000 1.216 59 Y HN 0.463 nan 8.280 nan 0.000 0.474 60 N N 2.162 120.914 118.700 0.087 0.000 2.452 60 N HA -0.051 4.683 4.740 -0.009 0.000 0.266 60 N C 0.871 176.534 175.510 0.255 0.000 1.175 60 N CA 0.253 53.468 53.050 0.275 0.000 0.945 60 N CB 1.121 39.801 38.487 0.321 0.000 1.063 60 N HN 0.731 nan 8.380 nan 0.000 0.472 61 Q N 3.468 123.386 119.800 0.197 0.000 2.217 61 Q HA -0.189 4.146 4.340 -0.009 0.000 0.209 61 Q C 1.298 177.324 176.000 0.043 0.000 0.988 61 Q CA 1.768 57.636 55.803 0.108 0.000 0.878 61 Q CB 0.084 28.872 28.738 0.082 0.000 0.909 61 Q HN 0.600 nan 8.270 nan 0.000 0.424 62 K N -1.356 119.062 120.400 0.030 0.000 2.152 62 K HA -0.141 4.174 4.320 -0.009 0.000 0.206 62 K C 0.762 177.147 176.600 -0.358 0.000 1.048 62 K CA 1.193 57.367 56.287 -0.187 0.000 0.933 62 K CB 0.027 32.354 32.500 -0.288 0.000 0.721 62 K HN 0.265 nan 8.250 nan 0.000 0.447 63 F N 0.291 120.245 119.950 0.006 0.000 2.682 63 F HA 0.175 4.697 4.527 -0.008 0.000 0.308 63 F C 0.462 176.201 175.800 -0.102 0.000 1.093 63 F CA -0.399 57.586 58.000 -0.026 0.000 1.244 63 F CB 0.439 39.434 39.000 -0.008 0.000 1.052 63 F HN -0.285 nan 8.300 nan 0.000 0.573 64 K N 0.843 121.252 120.400 0.015 0.000 2.419 64 K HA 0.327 4.642 4.320 -0.009 0.000 0.282 64 K C 1.156 177.631 176.600 -0.209 0.000 1.056 64 K CA 1.106 57.272 56.287 -0.201 0.000 1.035 64 K CB -0.055 32.377 32.500 -0.115 0.000 0.921 64 K HN 0.416 nan 8.250 nan 0.000 0.472 65 G N 3.832 112.450 108.800 -0.304 0.000 2.254 65 G HA2 -0.294 3.660 3.960 -0.009 0.000 0.225 65 G HA3 -0.294 3.660 3.960 -0.009 0.000 0.225 65 G C 0.881 175.697 174.900 -0.141 0.000 1.003 65 G CA 0.448 45.429 45.100 -0.198 0.000 0.622 65 G HN 0.634 nan 8.290 nan 0.000 0.507 66 K N 1.114 121.455 120.400 -0.098 0.000 2.202 66 K HA 0.684 4.999 4.320 -0.009 0.000 0.201 66 K C 1.192 177.770 176.600 -0.038 0.000 1.051 66 K CA 1.660 57.931 56.287 -0.028 0.000 0.977 66 K CB 0.037 32.571 32.500 0.057 0.000 0.792 66 K HN 1.022 nan 8.250 nan 0.000 0.469 67 A N 0.099 122.888 122.820 -0.051 0.000 2.337 67 A HA 0.634 4.948 4.320 -0.009 0.000 0.329 67 A C -1.075 176.455 177.584 -0.091 0.000 1.146 67 A CA -0.627 51.367 52.037 -0.072 0.000 0.800 67 A CB 1.444 20.431 19.000 -0.021 0.000 1.220 67 A HN 0.187 nan 8.150 nan 0.000 0.472 68 T N 2.880 117.394 114.554 -0.067 0.000 2.879 68 T HA 0.512 4.856 4.350 -0.009 0.000 0.290 68 T C -0.609 174.085 174.700 -0.009 0.000 0.993 68 T CA -0.256 61.856 62.100 0.019 0.000 0.975 68 T CB 0.729 69.565 68.868 -0.053 0.000 0.981 68 T HN 0.472 nan 8.240 nan 0.000 0.439 69 L N 4.049 125.316 121.223 0.074 0.000 2.295 69 L HA 0.707 5.042 4.340 -0.009 0.000 0.285 69 L C 0.632 177.535 176.870 0.055 0.000 1.035 69 L CA -0.653 54.165 54.840 -0.037 0.000 0.806 69 L CB 1.504 43.511 42.059 -0.088 0.000 1.214 69 L HN 0.813 nan 8.230 nan 0.000 0.426 70 T N -0.046 114.580 114.554 0.121 0.000 2.865 70 T HA 0.787 5.132 4.350 -0.009 0.000 0.294 70 T C -0.487 174.404 174.700 0.318 0.000 1.119 70 T CA -0.769 61.439 62.100 0.179 0.000 1.007 70 T CB 2.166 71.107 68.868 0.121 0.000 1.225 70 T HN 0.402 nan 8.240 nan 0.000 0.515 71 V N -1.880 118.224 119.914 0.316 0.000 3.078 71 V HA 0.843 4.958 4.120 -0.009 0.000 0.311 71 V C -1.776 174.530 176.094 0.354 0.000 1.138 71 V CA -0.917 61.627 62.300 0.406 0.000 1.007 71 V CB 2.056 34.143 31.823 0.440 0.000 1.045 71 V HN 1.031 nan 8.190 nan 0.000 0.432 72 D N 1.515 122.116 120.400 0.335 0.000 2.462 72 D HA 0.425 5.059 4.640 -0.009 0.000 0.245 72 D C 0.621 176.977 176.300 0.093 0.000 1.122 72 D CA -0.413 53.711 54.000 0.206 0.000 0.864 72 D CB 1.997 42.937 40.800 0.235 0.000 1.098 72 D HN 0.655 nan 8.370 nan 0.000 0.541 73 K N 1.266 121.754 120.400 0.146 0.000 2.057 73 K HA -0.117 4.197 4.320 -0.009 0.000 0.206 73 K C 1.788 178.385 176.600 -0.005 0.000 1.050 73 K CA 0.703 57.084 56.287 0.157 0.000 0.935 73 K CB 0.003 32.615 32.500 0.187 0.000 0.715 73 K HN 0.286 nan 8.250 nan 0.000 0.439 74 S N 1.181 116.881 115.700 -0.000 0.000 2.381 74 S HA -0.185 4.279 4.470 -0.009 0.000 0.230 74 S C 1.819 176.364 174.600 -0.092 0.000 1.052 74 S CA 2.226 60.407 58.200 -0.031 0.000 1.068 74 S CB -0.195 63.001 63.200 -0.007 0.000 0.918 74 S HN 0.450 nan 8.310 nan 0.000 0.448 75 S N -0.020 115.604 115.700 -0.127 0.000 2.540 75 S HA 0.281 4.745 4.470 -0.009 0.000 0.218 75 S C 0.417 174.801 174.600 -0.360 0.000 0.977 75 S CA 0.189 58.284 58.200 -0.174 0.000 0.918 75 S CB -0.258 62.892 63.200 -0.085 0.000 0.806 75 S HN 0.518 nan 8.310 nan 0.000 0.496 76 N N 1.381 119.712 118.700 -0.616 0.000 2.721 76 N HA -0.119 4.615 4.740 -0.009 0.000 0.249 76 N C -1.070 173.670 175.510 -1.284 0.000 1.072 76 N CA 1.390 53.639 53.050 -1.334 0.000 0.710 76 N CB -1.918 36.083 38.487 -0.810 0.000 0.993 76 N HN 0.585 nan 8.380 nan 0.000 0.547 77 T N -0.413 113.645 114.554 -0.827 0.000 2.824 77 T HA 0.752 5.097 4.350 -0.009 0.000 0.282 77 T C 0.198 174.767 174.700 -0.219 0.000 0.993 77 T CA -0.305 61.519 62.100 -0.460 0.000 0.967 77 T CB 2.015 70.638 68.868 -0.409 0.000 0.960 77 T HN 0.322 nan 8.240 nan 0.000 0.441 78 A N 3.090 125.876 122.820 -0.056 0.000 2.312 78 A HA 0.828 5.143 4.320 -0.009 0.000 0.326 78 A C -1.403 176.169 177.584 -0.020 0.000 1.172 78 A CA -0.586 51.573 52.037 0.204 0.000 0.821 78 A CB 0.512 19.782 19.000 0.450 0.000 1.166 78 A HN 0.815 nan 8.150 nan 0.000 0.493 79 Y N 0.125 120.592 120.300 0.278 0.000 2.536 79 Y HA 0.680 5.225 4.550 -0.007 0.000 0.347 79 Y C 0.009 175.728 175.900 -0.302 0.000 1.000 79 Y CA -0.674 57.450 58.100 0.040 0.000 1.051 79 Y CB 2.405 40.860 38.460 -0.009 0.000 1.259 79 Y HN 0.717 nan 8.280 nan 0.000 0.468 80 M N 2.861 122.193 119.600 -0.446 0.000 2.267 80 M HA 0.379 4.854 4.480 -0.009 0.000 0.289 80 M C -2.130 173.922 176.300 -0.413 0.000 1.043 80 M CA -0.413 54.449 55.300 -0.730 0.000 0.928 80 M CB 1.545 33.196 32.600 -1.581 0.000 1.613 80 M HN 0.725 nan 8.290 nan 0.000 0.450 81 D N 4.393 124.619 120.400 -0.289 0.000 2.272 81 D HA 0.793 5.428 4.640 -0.009 0.000 0.247 81 D C -1.576 174.595 176.300 -0.215 0.000 0.990 81 D CA -0.126 53.748 54.000 -0.209 0.000 0.931 81 D CB 1.828 42.542 40.800 -0.143 0.000 1.195 81 D HN 0.726 nan 8.370 nan 0.000 0.477 82 L N 0.843 122.071 121.223 0.009 0.000 2.643 82 L HA 0.254 4.589 4.340 -0.009 0.000 0.257 82 L C -0.315 176.579 176.870 0.041 0.000 0.922 82 L CA -0.647 54.212 54.840 0.030 0.000 0.909 82 L CB 2.178 44.254 42.059 0.030 0.000 1.424 82 L HN 0.478 nan 8.230 nan 0.000 0.422 83 T N -3.241 111.348 114.554 0.059 0.000 2.864 83 T HA 0.312 4.657 4.350 -0.009 0.000 0.289 83 T C 0.953 175.703 174.700 0.083 0.000 1.082 83 T CA 0.018 62.154 62.100 0.060 0.000 1.009 83 T CB 1.679 70.575 68.868 0.047 0.000 1.234 83 T HN 0.621 nan 8.240 nan 0.000 0.526 84 S N -0.139 115.610 115.700 0.080 0.000 2.440 84 S HA -0.141 4.323 4.470 -0.009 0.000 0.238 84 S C 1.386 176.051 174.600 0.108 0.000 1.010 84 S CA 0.862 59.121 58.200 0.098 0.000 0.972 84 S CB -0.726 62.525 63.200 0.085 0.000 0.774 84 S HN 0.698 nan 8.310 nan 0.000 0.501 85 E N 1.766 122.025 120.200 0.098 0.000 2.265 85 E HA -0.102 4.243 4.350 -0.009 0.000 0.196 85 E C 1.023 177.714 176.600 0.151 0.000 0.996 85 E CA 1.002 57.467 56.400 0.109 0.000 0.832 85 E CB -0.391 29.359 29.700 0.082 0.000 0.756 85 E HN 0.701 nan 8.360 nan 0.000 0.491 86 D N 0.684 121.184 120.400 0.168 0.000 2.347 86 D HA -0.006 4.629 4.640 -0.009 0.000 0.213 86 D C 0.118 176.584 176.300 0.277 0.000 0.985 86 D CA 0.197 54.349 54.000 0.253 0.000 0.879 86 D CB 0.047 40.976 40.800 0.215 0.000 0.919 86 D HN -0.123 nan 8.370 nan 0.000 0.526 87 S N 0.802 116.615 115.700 0.189 0.000 2.555 87 S HA 0.385 4.850 4.470 -0.009 0.000 0.293 87 S C 0.332 174.988 174.600 0.093 0.000 1.248 87 S CA -0.187 58.108 58.200 0.160 0.000 1.096 87 S CB 0.577 63.863 63.200 0.144 0.000 0.881 87 S HN 0.362 nan 8.310 nan 0.000 0.498 88 A N 3.310 126.145 122.820 0.025 0.000 2.544 88 A HA 0.600 4.915 4.320 -0.009 0.000 0.291 88 A C -1.168 176.248 177.584 -0.281 0.000 1.055 88 A CA -0.762 51.155 52.037 -0.199 0.000 0.651 88 A CB 0.670 19.403 19.000 -0.445 0.000 1.296 88 A HN 0.491 nan 8.150 nan 0.000 0.431 89 V N 1.055 120.770 119.914 -0.331 0.000 2.432 89 V HA 0.428 4.543 4.120 -0.009 0.000 0.275 89 V C -1.149 174.617 176.094 -0.547 0.000 1.043 89 V CA 0.090 62.181 62.300 -0.348 0.000 0.925 89 V CB 0.471 32.103 31.823 -0.319 0.000 0.985 89 V HN 0.639 nan 8.190 nan 0.000 0.466 90 Y N 4.346 124.533 120.300 -0.188 0.000 2.328 90 Y HA 0.578 5.123 4.550 -0.009 0.000 0.337 90 Y C -0.407 175.457 175.900 -0.060 0.000 0.966 90 Y CA -0.627 57.451 58.100 -0.036 0.000 1.136 90 Y CB 1.274 39.791 38.460 0.095 0.000 1.170 90 Y HN 0.529 nan 8.280 nan 0.000 0.470 91 Y N 2.026 122.499 120.300 0.287 0.000 2.341 91 Y HA 0.458 5.005 4.550 -0.005 0.000 0.337 91 Y C 0.250 176.012 175.900 -0.229 0.000 1.014 91 Y CA -1.507 56.650 58.100 0.095 0.000 1.111 91 Y CB 1.104 39.652 38.460 0.148 0.000 1.194 91 Y HN 0.696 nan 8.280 nan 0.000 0.462 92 c N 1.578 119.931 118.600 -0.411 0.000 2.388 92 c HA 0.837 5.402 4.570 -0.009 0.000 0.362 92 c C -0.109 173.654 174.090 -0.545 0.000 1.266 92 c CA -0.988 54.743 56.329 -0.996 0.000 2.028 92 c CB -0.207 41.523 42.510 -1.300 0.000 2.440 92 c HN 0.616 nan 8.230 nan 0.000 0.547 93 V N 5.689 125.256 119.914 -0.578 0.000 2.454 93 V HA 0.355 4.469 4.120 -0.009 0.000 0.267 93 V C -2.149 173.808 176.094 -0.228 0.000 0.993 93 V CA -0.859 61.128 62.300 -0.522 0.000 0.836 93 V CB 1.263 32.513 31.823 -0.955 0.000 1.055 93 V HN 0.835 nan 8.190 nan 0.000 0.452 94 P HA 0.132 nan 4.420 nan 0.000 0.271 94 P C -1.305 176.113 177.300 0.196 0.000 1.216 94 P CA -0.042 63.124 63.100 0.111 0.000 0.771 94 P CB 0.844 32.623 31.700 0.130 0.000 0.864 95 Y N 2.781 123.123 120.300 0.070 0.000 2.328 95 Y HA 0.319 4.862 4.550 -0.012 0.000 0.333 95 Y C -0.522 175.253 175.900 -0.209 0.000 0.958 95 Y CA -1.280 56.804 58.100 -0.026 0.000 1.167 95 Y CB 0.976 39.476 38.460 0.067 0.000 1.151 95 Y HN 0.228 nan 8.280 nan 0.000 0.470 96 D N 5.289 124.979 120.400 -1.182 0.000 2.365 96 D HA 0.014 4.648 4.640 -0.009 0.000 0.237 96 D C 0.376 175.841 176.300 -1.392 0.000 1.190 96 D CA -0.171 52.883 54.000 -1.577 0.000 0.867 96 D CB 0.217 39.956 40.800 -1.769 0.000 1.050 96 D HN 0.618 nan 8.370 nan 0.000 0.491 97 Y N 3.403 123.070 120.300 -1.055 0.000 2.286 97 Y HA 0.125 4.670 4.550 -0.008 0.000 0.293 97 Y C 2.159 177.840 175.900 -0.366 0.000 1.124 97 Y CA 0.569 58.269 58.100 -0.667 0.000 1.178 97 Y CB -1.056 37.302 38.460 -0.171 0.000 1.010 97 Y HN 0.313 nan 8.280 nan 0.000 0.536 98 A N 1.398 123.828 122.820 -0.650 0.000 1.873 98 A HA -0.117 4.198 4.320 -0.009 0.000 0.218 98 A C 2.417 179.849 177.584 -0.253 0.000 1.193 98 A CA 2.876 54.697 52.037 -0.360 0.000 0.629 98 A CB -1.388 17.371 19.000 -0.402 0.000 0.826 98 A HN 0.645 nan 8.150 nan 0.000 0.447 99 A N -1.971 120.652 122.820 -0.328 0.000 1.972 99 A HA 0.547 4.861 4.320 -0.009 0.000 0.219 99 A C 0.941 178.411 177.584 -0.191 0.000 1.467 99 A CA 0.969 52.873 52.037 -0.221 0.000 0.631 99 A CB 0.199 19.073 19.000 -0.211 0.000 1.143 99 A HN 0.490 nan 8.150 nan 0.000 0.502 100 R N -3.202 117.128 120.500 -0.283 0.000 4.162 100 R HA 0.362 4.697 4.340 -0.009 0.000 0.260 100 R C -2.169 173.977 176.300 -0.257 0.000 0.964 100 R CA -0.257 55.678 56.100 -0.274 0.000 1.072 100 R CB 0.759 30.878 30.300 -0.301 0.000 1.259 100 R HN 0.464 nan 8.270 nan 0.000 0.593 101 V N 2.889 122.604 119.914 -0.332 0.000 2.789 101 V HA 0.743 4.858 4.120 -0.009 0.000 0.311 101 V C -1.715 174.118 176.094 -0.436 0.000 1.073 101 V CA -0.530 61.668 62.300 -0.170 0.000 0.921 101 V CB 1.967 33.837 31.823 0.078 0.000 1.009 101 V HN 0.643 nan 8.190 nan 0.000 0.426 102 Y N 3.565 123.901 120.300 0.059 0.000 2.477 102 Y HA 0.649 5.195 4.550 -0.007 0.000 0.347 102 Y C -0.927 175.011 175.900 0.064 0.000 0.981 102 Y CA -0.716 57.441 58.100 0.095 0.000 1.033 102 Y CB 1.868 40.343 38.460 0.026 0.000 1.245 102 Y HN 0.608 nan 8.280 nan 0.000 0.455 103 W N 1.190 122.513 121.300 0.038 0.000 2.573 103 W HA 0.675 5.329 4.660 -0.010 0.000 0.326 103 W C 0.485 176.972 176.519 -0.054 0.000 1.049 103 W CA -1.028 56.288 57.345 -0.048 0.000 1.220 103 W CB 1.596 30.951 29.460 -0.174 0.000 1.373 103 W HN 0.721 nan 8.180 nan 0.000 0.507 104 G N 1.017 109.920 108.800 0.172 0.000 2.683 104 G HA2 -0.010 3.945 3.960 -0.009 0.000 0.260 104 G HA3 -0.010 3.945 3.960 -0.009 0.000 0.260 104 G C 0.393 175.409 174.900 0.193 0.000 1.238 104 G CA -0.348 44.811 45.100 0.097 0.000 0.934 104 G HN 0.689 nan 8.290 nan 0.000 0.534 105 H N 0.152 119.380 119.070 0.263 0.000 2.547 105 H HA 0.196 4.746 4.556 -0.010 0.000 0.266 105 H C 1.750 177.220 175.328 0.238 0.000 0.988 105 H CA 0.721 56.927 56.048 0.262 0.000 1.147 105 H CB -0.146 29.704 29.762 0.146 0.000 1.365 105 H HN 0.955 nan 8.280 nan 0.000 0.589 106 G N 0.529 109.480 108.800 0.253 0.000 2.758 106 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.686 106 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.686 106 G C -0.595 174.305 174.900 0.000 0.000 1.389 106 G CA -0.270 44.756 45.100 -0.123 0.000 0.845 106 G HN 0.258 nan 8.290 nan 0.000 0.572 107 T N 1.099 115.655 114.554 0.003 0.000 2.840 107 T HA 0.504 4.848 4.350 -0.009 0.000 0.287 107 T C -0.078 174.661 174.700 0.065 0.000 0.991 107 T CA -0.393 61.752 62.100 0.075 0.000 0.964 107 T CB 1.545 70.504 68.868 0.152 0.000 0.954 107 T HN 1.056 nan 8.240 nan 0.000 0.438 108 L N 5.704 126.947 121.223 0.033 0.000 2.281 108 L HA 0.578 4.912 4.340 -0.009 0.000 0.285 108 L C -0.793 176.119 176.870 0.069 0.000 1.074 108 L CA -0.042 54.812 54.840 0.024 0.000 0.817 108 L CB 0.437 42.490 42.059 -0.010 0.000 1.168 108 L HN 0.414 nan 8.230 nan 0.000 0.434 109 V N 4.352 124.340 119.914 0.123 0.000 2.417 109 V HA 0.498 4.613 4.120 -0.009 0.000 0.291 109 V C -0.007 176.157 176.094 0.117 0.000 1.024 109 V CA -0.502 61.885 62.300 0.144 0.000 0.861 109 V CB 1.658 33.635 31.823 0.257 0.000 0.985 109 V HN 0.845 nan 8.190 nan 0.000 0.436 110 T N 4.319 118.924 114.554 0.085 0.000 2.772 110 T HA 0.489 4.833 4.350 -0.009 0.000 0.288 110 T C -0.291 174.488 174.700 0.132 0.000 0.994 110 T CA -0.417 61.744 62.100 0.102 0.000 0.951 110 T CB 1.368 70.258 68.868 0.038 0.000 0.933 110 T HN 0.315 nan 8.240 nan 0.000 0.447 111 V N 3.364 123.368 119.914 0.150 0.000 2.364 111 V HA 0.760 4.875 4.120 -0.009 0.000 0.272 111 V C 0.245 176.436 176.094 0.160 0.000 1.036 111 V CA -0.248 62.135 62.300 0.137 0.000 0.880 111 V CB 0.927 32.819 31.823 0.115 0.000 0.991 111 V HN 0.973 nan 8.190 nan 0.000 0.460 112 S N 2.729 118.529 115.700 0.165 0.000 2.595 112 S HA 0.372 4.837 4.470 -0.009 0.000 0.270 112 S C 0.581 175.254 174.600 0.121 0.000 1.145 112 S CA 0.190 58.487 58.200 0.162 0.000 0.825 112 S CB 2.068 65.444 63.200 0.293 0.000 1.107 112 S HN 0.921 nan 8.310 nan 0.000 0.461 113 T N 0.376 114.965 114.554 0.058 0.000 3.086 113 T HA 0.534 4.878 4.350 -0.009 0.000 0.250 113 T C 0.817 175.524 174.700 0.013 0.000 1.074 113 T CA 0.492 62.613 62.100 0.036 0.000 0.988 113 T CB -0.141 68.732 68.868 0.008 0.000 0.988 113 T HN 1.020 nan 8.240 nan 0.000 0.530 114 A N 1.740 124.539 122.820 -0.036 0.000 2.483 114 A HA 0.435 4.750 4.320 -0.009 0.000 0.238 114 A C 0.253 177.856 177.584 0.032 0.000 1.070 114 A CA -0.304 51.628 52.037 -0.175 0.000 0.770 114 A CB 0.165 18.728 19.000 -0.729 0.000 1.008 114 A HN 0.546 nan 8.150 nan 0.000 0.497 115 K N 0.830 121.243 120.400 0.021 0.000 2.098 115 K HA 0.371 4.685 4.320 -0.009 0.000 0.261 115 K C -0.178 176.576 176.600 0.257 0.000 0.987 115 K CA -0.295 56.068 56.287 0.126 0.000 0.916 115 K CB 1.007 33.548 32.500 0.068 0.000 1.039 115 K HN 0.675 nan 8.250 nan 0.000 0.455 116 T N 2.346 117.060 114.554 0.267 0.000 2.867 116 T HA 0.062 4.406 4.350 -0.009 0.000 0.297 116 T C -0.273 174.589 174.700 0.271 0.000 0.989 116 T CA 0.224 62.513 62.100 0.314 0.000 1.159 116 T CB 0.160 69.147 68.868 0.198 0.000 0.928 116 T HN 0.439 nan 8.240 nan 0.000 0.538 117 T N 2.902 117.659 114.554 0.338 0.000 2.841 117 T HA 0.615 4.959 4.350 -0.009 0.000 0.285 117 T C 0.151 174.994 174.700 0.238 0.000 0.991 117 T CA -0.749 61.492 62.100 0.235 0.000 0.966 117 T CB 1.494 70.473 68.868 0.185 0.000 0.962 117 T HN 0.718 nan 8.240 nan 0.000 0.438 118 A N 5.075 128.001 122.820 0.176 0.000 2.407 118 A HA 0.655 4.969 4.320 -0.009 0.000 0.248 118 A C -2.199 175.417 177.584 0.053 0.000 1.082 118 A CA -1.251 50.869 52.037 0.138 0.000 0.785 118 A CB -0.247 18.817 19.000 0.106 0.000 1.020 118 A HN 0.537 nan 8.150 nan 0.000 0.489 119 P HA 0.286 nan 4.420 nan 0.000 0.281 119 P C -0.561 176.680 177.300 -0.098 0.000 1.249 119 P CA -0.318 62.763 63.100 -0.032 0.000 0.810 119 P CB 1.099 32.705 31.700 -0.157 0.000 1.008 120 S N 0.321 115.937 115.700 -0.141 0.000 2.562 120 S HA 0.416 4.880 4.470 -0.009 0.000 0.275 120 S C -0.001 174.275 174.600 -0.540 0.000 1.281 120 S CA -0.555 57.427 58.200 -0.364 0.000 1.045 120 S CB 0.620 63.556 63.200 -0.440 0.000 0.962 120 S HN 0.216 nan 8.310 nan 0.000 0.503 121 V N 3.587 123.149 119.914 -0.585 0.000 2.540 121 V HA 0.466 4.581 4.120 -0.009 0.000 0.302 121 V C -1.516 174.307 176.094 -0.453 0.000 1.035 121 V CA -0.728 61.311 62.300 -0.436 0.000 0.873 121 V CB 0.858 32.538 31.823 -0.237 0.000 0.992 121 V HN 0.803 nan 8.190 nan 0.000 0.428 122 Y N 5.407 125.708 120.300 0.002 0.000 2.361 122 Y HA 0.566 5.110 4.550 -0.009 0.000 0.337 122 Y C -2.352 173.563 175.900 0.025 0.000 0.965 122 Y CA -3.107 55.004 58.100 0.018 0.000 1.091 122 Y CB 2.204 40.680 38.460 0.027 0.000 1.182 122 Y HN 0.425 nan 8.280 nan 0.000 0.450 123 P HA 0.287 nan 4.420 nan 0.000 0.279 123 P C -0.939 176.448 177.300 0.146 0.000 1.239 123 P CA -0.216 62.974 63.100 0.150 0.000 0.789 123 P CB 1.537 33.322 31.700 0.142 0.000 0.933 124 L N 2.334 123.637 121.223 0.133 0.000 2.324 124 L HA 0.562 4.897 4.340 -0.009 0.000 0.274 124 L C 0.581 177.466 176.870 0.026 0.000 1.012 124 L CA -0.794 54.099 54.840 0.088 0.000 0.859 124 L CB 1.321 43.437 42.059 0.094 0.000 1.224 124 L HN 0.354 nan 8.230 nan 0.000 0.429 125 A N 4.609 127.447 122.820 0.031 0.000 2.302 125 A HA 0.822 5.137 4.320 -0.009 0.000 0.285 125 A C -2.308 175.271 177.584 -0.007 0.000 1.105 125 A CA -1.336 50.696 52.037 -0.009 0.000 0.816 125 A CB 0.194 19.283 19.000 0.148 0.000 1.067 125 A HN 0.402 nan 8.150 nan 0.000 0.489 126 P HA 0.217 nan 4.420 nan 0.000 0.271 126 P C -0.094 177.239 177.300 0.056 0.000 1.238 126 P CA -0.289 62.814 63.100 0.006 0.000 0.794 126 P CB 0.147 31.865 31.700 0.030 0.000 0.959 127 V N -1.147 118.793 119.914 0.043 0.000 2.694 127 V HA -0.075 4.040 4.120 -0.009 0.000 0.306 127 V C 1.497 177.629 176.094 0.064 0.000 1.054 127 V CA -0.391 61.936 62.300 0.046 0.000 1.161 127 V CB -0.831 31.010 31.823 0.031 0.000 0.916 127 V HN 0.747 nan 8.190 nan 0.000 0.490 128 C N 3.817 123.153 119.300 0.059 0.000 2.397 128 C HA -0.133 4.322 4.460 -0.009 0.000 0.274 128 C C 1.981 177.001 174.990 0.051 0.000 1.147 128 C CA 1.641 60.693 59.018 0.057 0.000 1.847 128 C CB -1.767 25.997 27.740 0.040 0.000 2.170 128 C HN 1.324 nan 8.230 nan 0.000 0.470 129 G N -1.000 107.826 108.800 0.043 0.000 2.664 129 G HA2 0.443 4.398 3.960 -0.009 0.000 0.242 129 G HA3 0.443 4.398 3.960 -0.009 0.000 0.242 129 G C 0.338 175.264 174.900 0.042 0.000 1.225 129 G CA 0.359 45.481 45.100 0.036 0.000 0.849 129 G HN 0.712 nan 8.290 nan 0.000 0.581 134 T N 1.084 115.655 114.554 0.030 0.000 4.647 134 T HA 0.467 4.812 4.350 -0.009 0.000 0.224 134 T C 1.127 175.843 174.700 0.026 0.000 0.928 134 T CA 0.183 62.301 62.100 0.030 0.000 0.969 134 T CB -0.920 67.961 68.868 0.022 0.000 1.425 134 T HN 1.046 nan 8.240 nan 0.000 1.045 135 G N 0.649 109.467 108.800 0.029 0.000 2.636 135 G HA2 0.290 4.245 3.960 -0.009 0.000 0.246 135 G HA3 0.290 4.245 3.960 -0.009 0.000 0.246 135 G C 1.006 175.921 174.900 0.024 0.000 1.216 135 G CA -0.315 44.799 45.100 0.024 0.000 0.854 135 G HN 0.464 nan 8.290 nan 0.000 0.572 136 S N -0.356 115.355 115.700 0.018 0.000 2.383 136 S HA -0.034 4.430 4.470 -0.009 0.000 0.229 136 S C 1.472 176.084 174.600 0.019 0.000 1.030 136 S CA 1.520 59.730 58.200 0.017 0.000 1.002 136 S CB -0.152 63.054 63.200 0.011 0.000 0.829 136 S HN 0.512 nan 8.310 nan 0.000 0.467 137 S N -0.926 114.784 115.700 0.016 0.000 2.726 137 S HA 0.754 5.218 4.470 -0.009 0.000 0.308 137 S C -1.209 173.402 174.600 0.017 0.000 1.115 137 S CA -0.669 57.538 58.200 0.012 0.000 0.965 137 S CB 1.990 65.188 63.200 -0.003 0.000 1.145 137 S HN 0.113 nan 8.310 nan 0.000 0.532 138 V N 1.552 121.468 119.914 0.003 0.000 2.686 138 V HA 0.497 4.612 4.120 -0.009 0.000 0.306 138 V C -0.653 175.380 176.094 -0.102 0.000 1.065 138 V CA -0.572 61.721 62.300 -0.012 0.000 0.894 138 V CB 2.162 34.030 31.823 0.074 0.000 1.004 138 V HN 0.909 nan 8.190 nan 0.000 0.424 139 T N 6.331 120.811 114.554 -0.122 0.000 2.797 139 T HA 0.743 5.087 4.350 -0.009 0.000 0.279 139 T C -0.453 174.095 174.700 -0.253 0.000 0.991 139 T CA -0.292 61.710 62.100 -0.164 0.000 0.979 139 T CB 0.990 69.814 68.868 -0.074 0.000 0.943 139 T HN 0.360 nan 8.240 nan 0.000 0.444 140 L N 1.601 122.616 121.223 -0.346 0.000 2.303 140 L HA 0.944 5.279 4.340 -0.009 0.000 0.266 140 L C 0.578 177.358 176.870 -0.149 0.000 1.011 140 L CA -1.063 53.558 54.840 -0.366 0.000 0.818 140 L CB 2.084 43.783 42.059 -0.600 0.000 1.326 140 L HN 0.778 nan 8.230 nan 0.000 0.435 141 G N -0.769 108.068 108.800 0.061 0.000 2.694 141 G HA2 0.583 4.538 3.960 -0.009 0.000 0.290 141 G HA3 0.583 4.538 3.960 -0.009 0.000 0.290 141 G C -2.193 172.944 174.900 0.395 0.000 1.386 141 G CA -0.410 44.858 45.100 0.281 0.000 0.872 141 G HN 0.640 nan 8.290 nan 0.000 0.475 142 c N 0.657 119.461 118.600 0.340 0.000 2.642 142 c HA 0.709 5.274 4.570 -0.009 0.000 0.344 142 c C -1.227 172.941 174.090 0.130 0.000 1.110 142 c CA -0.703 55.716 56.329 0.151 0.000 1.298 142 c CB 0.405 42.844 42.510 -0.119 0.000 1.827 142 c HN 0.816 nan 8.230 nan 0.000 0.467 143 L N 6.607 127.909 121.223 0.132 0.000 2.296 143 L HA 0.812 5.147 4.340 -0.009 0.000 0.286 143 L C -0.768 176.162 176.870 0.100 0.000 1.023 143 L CA -0.010 54.922 54.840 0.153 0.000 0.812 143 L CB 1.774 43.964 42.059 0.219 0.000 1.223 143 L HN 0.517 nan 8.230 nan 0.000 0.421 144 V N 5.723 125.690 119.914 0.089 0.000 2.349 144 V HA 0.492 4.606 4.120 -0.009 0.000 0.284 144 V C -0.352 175.839 176.094 0.160 0.000 1.014 144 V CA -0.682 61.638 62.300 0.033 0.000 0.826 144 V CB 1.074 32.873 31.823 -0.039 0.000 1.009 144 V HN 0.831 nan 8.190 nan 0.000 0.431 145 K N 2.933 123.414 120.400 0.134 0.000 2.375 145 K HA 0.791 5.106 4.320 -0.009 0.000 0.249 145 K C 0.384 177.087 176.600 0.171 0.000 0.942 145 K CA -0.063 56.338 56.287 0.189 0.000 0.806 145 K CB 2.160 34.774 32.500 0.190 0.000 1.227 145 K HN 0.972 nan 8.250 nan 0.000 0.430 146 G N 2.239 111.122 108.800 0.138 0.000 2.248 146 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.263 146 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.263 146 G C -0.794 174.180 174.900 0.123 0.000 1.082 146 G CA 0.712 45.861 45.100 0.082 0.000 0.863 146 G HN 0.809 nan 8.290 nan 0.000 0.495 147 Y N -1.925 118.399 120.300 0.040 0.000 2.549 147 Y HA 0.892 5.436 4.550 -0.009 0.000 0.339 147 Y C -0.565 175.472 175.900 0.229 0.000 1.053 147 Y CA -3.124 54.967 58.100 -0.016 0.000 1.105 147 Y CB 1.595 39.849 38.460 -0.343 0.000 1.258 147 Y HN 0.449 nan 8.280 nan 0.000 0.478 148 F N 3.453 123.519 119.950 0.194 0.000 2.650 148 F HA 0.636 5.158 4.527 -0.008 0.000 0.310 148 F C -2.977 173.090 175.800 0.445 0.000 1.112 148 F CA -2.166 56.005 58.000 0.285 0.000 0.986 148 F CB 2.374 41.463 39.000 0.147 0.000 1.285 148 F HN 0.460 nan 8.300 nan 0.000 0.440 149 P HA 0.227 nan 4.420 nan 0.000 0.297 149 P C -0.959 176.299 177.300 -0.070 0.000 1.307 149 P CA -0.278 62.304 63.100 -0.864 0.000 0.773 149 P CB 1.025 32.239 31.700 -0.810 0.000 1.265 150 E N 0.251 120.297 120.200 -0.256 0.000 2.408 150 E HA 0.171 4.516 4.350 -0.009 0.000 0.259 150 E C -1.751 174.814 176.600 -0.058 0.000 1.110 150 E CA -0.790 55.527 56.400 -0.138 0.000 0.929 150 E CB -0.298 29.200 29.700 -0.337 0.000 0.971 150 E HN 0.439 nan 8.360 nan 0.000 0.438 151 P HA 0.422 nan 4.420 nan 0.000 0.317 151 P C -0.856 176.468 177.300 0.040 0.000 1.301 151 P CA -0.608 62.491 63.100 -0.002 0.000 0.799 151 P CB 1.297 32.974 31.700 -0.039 0.000 1.344 152 V N -1.309 118.572 119.914 -0.055 0.000 3.007 152 V HA 0.461 4.575 4.120 -0.009 0.000 0.311 152 V C -0.576 175.448 176.094 -0.115 0.000 1.120 152 V CA -0.351 61.860 62.300 -0.149 0.000 0.980 152 V CB 2.431 33.990 31.823 -0.440 0.000 1.033 152 V HN 0.568 nan 8.190 nan 0.000 0.429 153 T N 4.895 119.377 114.554 -0.120 0.000 2.791 153 T HA 0.599 4.944 4.350 -0.009 0.000 0.288 153 T C -0.518 174.099 174.700 -0.138 0.000 0.999 153 T CA -0.076 61.961 62.100 -0.105 0.000 0.952 153 T CB 1.069 69.886 68.868 -0.086 0.000 0.938 153 T HN 0.501 nan 8.240 nan 0.000 0.444 163 S N -0.561 115.166 115.700 0.044 0.000 3.561 163 S HA -0.156 4.309 4.470 -0.009 0.000 0.318 163 S C 1.281 175.895 174.600 0.022 0.000 1.181 163 S CA 1.797 60.007 58.200 0.017 0.000 0.916 163 S CB -1.426 61.783 63.200 0.015 0.000 0.966 163 S HN 1.145 nan 8.310 nan 0.000 0.550 164 G N -0.119 108.707 108.800 0.044 0.000 2.199 164 G HA2 -0.362 3.593 3.960 -0.009 0.000 0.254 164 G HA3 -0.362 3.593 3.960 -0.009 0.000 0.254 164 G C 1.044 175.974 174.900 0.049 0.000 0.982 164 G CA 1.152 46.279 45.100 0.045 0.000 0.632 164 G HN 1.738 nan 8.290 nan 0.000 0.529 165 S N -0.893 114.838 115.700 0.052 0.000 2.423 165 S HA 0.254 4.719 4.470 -0.009 0.000 0.231 165 S C 1.150 175.780 174.600 0.050 0.000 1.014 165 S CA 1.341 59.567 58.200 0.044 0.000 0.965 165 S CB 0.108 63.332 63.200 0.041 0.000 0.785 165 S HN 1.199 nan 8.310 nan 0.000 0.495 166 L N 2.540 123.811 121.223 0.081 0.000 2.270 166 L HA 0.529 4.864 4.340 -0.009 0.000 0.286 166 L C 0.474 177.380 176.870 0.059 0.000 1.059 166 L CA -0.023 54.854 54.840 0.062 0.000 0.839 166 L CB 0.833 42.938 42.059 0.077 0.000 1.221 166 L HN 0.231 nan 8.230 nan 0.000 0.431 167 S N 0.377 116.084 115.700 0.012 0.000 2.599 167 S HA 0.209 4.674 4.470 -0.009 0.000 0.236 167 S C 0.760 175.329 174.600 -0.053 0.000 1.077 167 S CA -0.139 58.061 58.200 -0.001 0.000 0.906 167 S CB 0.095 63.294 63.200 -0.001 0.000 0.804 167 S HN 0.570 nan 8.310 nan 0.000 0.497 168 S N 1.615 117.275 115.700 -0.067 0.000 2.564 168 S HA 0.557 5.022 4.470 -0.009 0.000 0.278 168 S C 0.850 175.357 174.600 -0.155 0.000 1.333 168 S CA 0.236 58.378 58.200 -0.096 0.000 1.048 168 S CB 0.340 63.498 63.200 -0.072 0.000 0.900 168 S HN 0.892 nan 8.310 nan 0.000 0.505 172 H N 1.690 120.686 119.070 -0.124 0.000 2.906 172 H HA 0.537 5.087 4.556 -0.009 0.000 0.324 172 H C -0.692 174.385 175.328 -0.418 0.000 0.973 172 H CA -0.371 55.469 56.048 -0.345 0.000 1.321 172 H CB 2.226 31.689 29.762 -0.499 0.000 1.535 172 H HN 0.610 nan 8.280 nan 0.000 0.518 173 T N 4.746 119.167 114.554 -0.221 0.000 2.767 173 T HA 0.333 4.678 4.350 -0.009 0.000 0.284 173 T C 0.217 174.779 174.700 -0.229 0.000 0.973 173 T CA -0.481 61.544 62.100 -0.124 0.000 0.996 173 T CB 0.271 69.141 68.868 0.004 0.000 0.927 173 T HN 0.164 nan 8.240 nan 0.000 0.456 174 F N 3.461 123.480 119.950 0.115 0.000 2.385 174 F HA 0.417 4.940 4.527 -0.007 0.000 0.336 174 F C -1.746 174.105 175.800 0.085 0.000 1.100 174 F CA -2.563 55.492 58.000 0.092 0.000 1.116 174 F CB 0.169 39.220 39.000 0.085 0.000 1.166 174 F HN 0.333 nan 8.300 nan 0.000 0.511 175 P HA 0.091 nan 4.420 nan 0.000 0.266 175 P C -0.789 176.633 177.300 0.203 0.000 1.193 175 P CA -0.191 63.016 63.100 0.178 0.000 0.770 175 P CB 0.400 32.191 31.700 0.151 0.000 0.836 176 A N 3.345 126.275 122.820 0.183 0.000 2.445 176 A HA 0.392 4.707 4.320 -0.009 0.000 0.242 176 A C -0.203 177.530 177.584 0.249 0.000 1.075 176 A CA -0.029 52.146 52.037 0.230 0.000 0.777 176 A CB -0.323 18.803 19.000 0.210 0.000 1.013 176 A HN 0.518 nan 8.150 nan 0.000 0.493 177 L N 1.174 122.534 121.223 0.229 0.000 2.342 177 L HA 0.497 4.831 4.340 -0.009 0.000 0.271 177 L C -0.792 176.121 176.870 0.071 0.000 1.008 177 L CA -0.926 54.008 54.840 0.155 0.000 0.818 177 L CB 1.827 43.933 42.059 0.079 0.000 1.296 177 L HN 0.650 nan 8.230 nan 0.000 0.427 178 L N 2.825 124.014 121.223 -0.056 0.000 2.280 178 L HA 0.444 4.779 4.340 -0.009 0.000 0.287 178 L C -0.681 176.078 176.870 -0.185 0.000 1.023 178 L CA 0.353 55.005 54.840 -0.314 0.000 0.819 178 L CB 1.146 42.948 42.059 -0.428 0.000 1.212 178 L HN 0.571 nan 8.230 nan 0.000 0.420 179 Q N 3.649 123.340 119.800 -0.181 0.000 2.285 179 Q HA 0.613 4.947 4.340 -0.009 0.000 0.269 179 Q C -0.765 175.154 176.000 -0.135 0.000 1.030 179 Q CA -0.398 55.330 55.803 -0.126 0.000 0.788 179 Q CB 1.781 30.475 28.738 -0.074 0.000 1.266 179 Q HN 0.974 nan 8.270 nan 0.000 0.438 184 L N 0.870 121.927 121.223 -0.277 0.000 2.381 184 L HA 0.623 4.958 4.340 -0.009 0.000 0.268 184 L C -0.641 176.018 176.870 -0.351 0.000 0.997 184 L CA -1.414 53.293 54.840 -0.221 0.000 0.818 184 L CB 1.863 43.858 42.059 -0.107 0.000 1.310 184 L HN 0.015 nan 8.230 nan 0.000 0.416 185 Y N 0.463 120.558 120.300 -0.343 0.000 2.307 185 Y HA 0.501 5.046 4.550 -0.008 0.000 0.324 185 Y C 0.487 176.146 175.900 -0.402 0.000 1.238 185 Y CA -0.088 57.700 58.100 -0.519 0.000 1.280 185 Y CB 1.728 39.580 38.460 -1.012 0.000 1.248 185 Y HN 0.390 nan 8.280 nan 0.000 0.508 186 T N 3.846 118.436 114.554 0.060 0.000 2.993 186 T HA 0.581 4.926 4.350 -0.009 0.000 0.312 186 T C -1.676 173.167 174.700 0.239 0.000 1.115 186 T CA -0.673 61.531 62.100 0.173 0.000 1.027 186 T CB 1.103 70.030 68.868 0.097 0.000 1.116 186 T HN 0.575 nan 8.240 nan 0.000 0.464 187 L N 2.548 123.937 121.223 0.277 0.000 2.465 187 L HA 0.903 5.237 4.340 -0.009 0.000 0.257 187 L C -1.090 175.903 176.870 0.205 0.000 0.988 187 L CA -0.396 54.595 54.840 0.250 0.000 0.827 187 L CB 2.090 44.316 42.059 0.280 0.000 1.397 187 L HN 0.794 nan 8.230 nan 0.000 0.410 188 S N 1.367 117.220 115.700 0.255 0.000 2.595 188 S HA 0.833 5.298 4.470 -0.009 0.000 0.281 188 S C -0.979 173.903 174.600 0.470 0.000 1.117 188 S CA -0.712 57.659 58.200 0.286 0.000 0.873 188 S CB 1.781 65.097 63.200 0.195 0.000 1.108 188 S HN 0.726 nan 8.310 nan 0.000 0.477 189 S N 0.714 116.670 115.700 0.426 0.000 2.548 189 S HA 0.757 5.222 4.470 -0.009 0.000 0.276 189 S C -0.914 174.033 174.600 0.579 0.000 1.129 189 S CA -0.410 58.068 58.200 0.463 0.000 0.931 189 S CB 1.325 64.726 63.200 0.335 0.000 1.068 189 S HN 1.405 nan 8.310 nan 0.000 0.480 190 S N 2.704 118.686 115.700 0.471 0.000 2.532 190 S HA 0.847 5.312 4.470 -0.009 0.000 0.301 190 S C -0.935 173.631 174.600 -0.057 0.000 1.083 190 S CA -0.700 57.662 58.200 0.269 0.000 1.025 190 S CB 1.616 64.990 63.200 0.290 0.000 1.056 190 S HN 0.940 nan 8.310 nan 0.000 0.494 191 V N 2.092 121.729 119.914 -0.462 0.000 2.638 191 V HA 0.680 4.795 4.120 -0.009 0.000 0.306 191 V C -0.925 174.891 176.094 -0.462 0.000 1.052 191 V CA -0.136 61.736 62.300 -0.714 0.000 0.885 191 V CB 2.191 33.097 31.823 -1.528 0.000 0.999 191 V HN 1.128 nan 8.190 nan 0.000 0.424 192 T N 6.458 120.821 114.554 -0.318 0.000 2.791 192 T HA 0.617 4.962 4.350 -0.009 0.000 0.288 192 T C -0.409 174.187 174.700 -0.173 0.000 0.999 192 T CA -0.241 61.738 62.100 -0.202 0.000 0.952 192 T CB 1.168 69.970 68.868 -0.109 0.000 0.938 192 T HN 0.943 nan 8.240 nan 0.000 0.444 193 V N 1.133 120.963 119.914 -0.141 0.000 3.113 193 V HA 0.869 4.984 4.120 -0.009 0.000 0.316 193 V C 0.449 176.528 176.094 -0.025 0.000 1.125 193 V CA -1.222 61.031 62.300 -0.079 0.000 1.026 193 V CB 1.315 33.103 31.823 -0.058 0.000 1.080 193 V HN 0.846 nan 8.190 nan 0.000 0.444 194 T N -1.054 113.499 114.554 -0.002 0.000 2.900 194 T HA 0.152 4.496 4.350 -0.009 0.000 0.307 194 T C 1.221 175.951 174.700 0.050 0.000 1.065 194 T CA 0.686 62.797 62.100 0.017 0.000 1.105 194 T CB 0.904 69.780 68.868 0.014 0.000 0.979 194 T HN 0.942 nan 8.240 nan 0.000 0.544 195 S N 2.194 117.924 115.700 0.050 0.000 2.392 195 S HA -0.130 4.335 4.470 -0.009 0.000 0.232 195 S C 1.015 175.656 174.600 0.067 0.000 1.041 195 S CA 1.143 59.386 58.200 0.071 0.000 1.026 195 S CB -0.812 62.417 63.200 0.049 0.000 0.845 195 S HN 0.832 nan 8.310 nan 0.000 0.465 199 W N 5.004 126.293 121.300 -0.019 0.000 2.606 199 W HA 0.656 5.310 4.660 -0.009 0.000 0.332 199 W C -2.744 173.772 176.519 -0.006 0.000 1.052 199 W CA -1.953 55.386 57.345 -0.012 0.000 1.223 199 W CB 1.320 30.767 29.460 -0.022 0.000 1.383 199 W HN 0.007 nan 8.180 nan 0.000 0.524 203 Q N 2.884 122.656 119.800 -0.047 0.000 2.316 203 Q HA 0.492 4.827 4.340 -0.009 0.000 0.264 203 Q C -0.704 175.351 176.000 0.090 0.000 0.987 203 Q CA -0.190 55.629 55.803 0.028 0.000 0.852 203 Q CB 1.883 30.660 28.738 0.065 0.000 1.287 203 Q HN 0.526 nan 8.270 nan 0.000 0.448 204 T N -0.029 114.579 114.554 0.089 0.000 2.888 204 T HA 0.431 4.775 4.350 -0.009 0.000 0.301 204 T C 0.133 174.966 174.700 0.223 0.000 1.001 204 T CA -0.149 62.041 62.100 0.150 0.000 1.147 204 T CB 0.110 69.038 68.868 0.101 0.000 0.931 204 T HN 0.415 nan 8.240 nan 0.000 0.541 205 I N 2.865 123.633 120.570 0.330 0.000 2.465 205 I HA 0.417 4.582 4.170 -0.009 0.000 0.291 205 I C 0.400 176.700 176.117 0.305 0.000 1.014 205 I CA -0.608 60.871 61.300 0.297 0.000 1.093 205 I CB 2.344 40.490 38.000 0.243 0.000 1.267 205 I HN 0.780 nan 8.210 nan 0.000 0.431 209 N N 3.503 122.003 118.700 -0.333 0.000 2.443 209 N HA 0.687 5.422 4.740 -0.009 0.000 0.269 209 N C -1.141 174.233 175.510 -0.226 0.000 0.985 209 N CA -0.545 52.382 53.050 -0.206 0.000 0.921 209 N CB 2.036 40.443 38.487 -0.133 0.000 1.195 209 N HN 0.437 nan 8.380 nan 0.000 0.492 210 V N 1.201 121.003 119.914 -0.187 0.000 2.531 210 V HA 0.814 4.929 4.120 -0.009 0.000 0.301 210 V C -0.489 175.523 176.094 -0.137 0.000 1.034 210 V CA -0.755 61.433 62.300 -0.186 0.000 0.865 210 V CB 1.446 33.142 31.823 -0.212 0.000 0.995 210 V HN 0.784 nan 8.190 nan 0.000 0.424 211 A N 3.126 125.872 122.820 -0.123 0.000 2.342 211 A HA 0.734 5.049 4.320 -0.009 0.000 0.323 211 A C -0.612 176.940 177.584 -0.054 0.000 1.125 211 A CA -0.476 51.512 52.037 -0.082 0.000 0.785 211 A CB 0.859 19.814 19.000 -0.076 0.000 1.221 211 A HN 0.989 nan 8.150 nan 0.000 0.463 212 H N 4.205 123.185 119.070 -0.151 0.000 2.569 212 H HA 0.259 4.810 4.556 -0.009 0.000 0.247 212 H C -2.253 173.023 175.328 -0.086 0.000 1.346 212 H CA -1.835 54.121 56.048 -0.153 0.000 1.502 212 H CB 1.385 31.041 29.762 -0.176 0.000 1.512 212 H HN 0.384 nan 8.280 nan 0.000 0.502 213 P HA -0.245 nan 4.420 nan 0.000 0.217 213 P C 1.511 178.647 177.300 -0.274 0.000 1.162 213 P CA 2.419 65.396 63.100 -0.206 0.000 0.901 213 P CB 0.112 31.717 31.700 -0.159 0.000 0.793 214 A N -0.352 122.197 122.820 -0.451 0.000 1.997 214 A HA -0.227 4.088 4.320 -0.009 0.000 0.221 214 A C 2.149 179.591 177.584 -0.237 0.000 1.172 214 A CA 2.569 54.391 52.037 -0.358 0.000 0.645 214 A CB -1.453 17.306 19.000 -0.401 0.000 0.813 214 A HN 0.408 nan 8.150 nan 0.000 0.454 215 S N -2.684 112.859 115.700 -0.261 0.000 2.554 215 S HA 0.297 4.762 4.470 -0.009 0.000 0.226 215 S C 0.630 175.227 174.600 -0.005 0.000 0.980 215 S CA 0.809 59.007 58.200 -0.002 0.000 0.939 215 S CB -0.184 63.148 63.200 0.220 0.000 0.832 215 S HN 0.878 nan 8.310 nan 0.000 0.486 216 S N 0.606 116.272 115.700 -0.056 0.000 3.445 216 S HA -0.146 4.319 4.470 -0.009 0.000 0.319 216 S C 0.237 174.827 174.600 -0.016 0.000 1.209 216 S CA 1.090 59.268 58.200 -0.036 0.000 0.934 216 S CB -2.524 60.663 63.200 -0.022 0.000 0.999 216 S HN 0.755 nan 8.310 nan 0.000 0.582 217 T N 2.116 116.672 114.554 0.002 0.000 2.832 217 T HA 0.471 4.816 4.350 -0.009 0.000 0.296 217 T C 0.052 174.740 174.700 -0.020 0.000 0.968 217 T CA 0.005 62.109 62.100 0.007 0.000 1.107 217 T CB 1.054 69.947 68.868 0.043 0.000 0.916 217 T HN 0.344 nan 8.240 nan 0.000 0.517 218 K N 2.854 123.235 120.400 -0.031 0.000 2.652 218 K HA 0.549 4.863 4.320 -0.009 0.000 0.249 218 K C -1.288 175.283 176.600 -0.048 0.000 0.986 218 K CA -0.675 55.585 56.287 -0.045 0.000 0.867 218 K CB 1.018 33.495 32.500 -0.039 0.000 1.201 218 K HN 0.488 nan 8.250 nan 0.000 0.450 219 V N -0.318 119.557 119.914 -0.066 0.000 2.876 219 V HA 0.639 4.753 4.120 -0.009 0.000 0.312 219 V C -1.266 174.785 176.094 -0.072 0.000 1.085 219 V CA -0.826 61.436 62.300 -0.064 0.000 0.945 219 V CB 2.088 33.866 31.823 -0.075 0.000 1.017 219 V HN 0.621 nan 8.190 nan 0.000 0.428 220 D N 3.105 123.475 120.400 -0.049 0.000 2.440 220 D HA 0.431 5.066 4.640 -0.009 0.000 0.239 220 D C -0.649 175.638 176.300 -0.022 0.000 1.084 220 D CA -0.365 53.611 54.000 -0.041 0.000 0.843 220 D CB 1.919 42.708 40.800 -0.018 0.000 1.097 220 D HN 0.435 nan 8.370 nan 0.000 0.531 221 K N 1.824 122.204 120.400 -0.033 0.000 2.263 221 K HA 0.217 4.531 4.320 -0.009 0.000 0.272 221 K C 0.206 176.838 176.600 0.055 0.000 1.033 221 K CA -0.523 55.768 56.287 0.007 0.000 0.884 221 K CB 2.002 34.496 32.500 -0.009 0.000 1.107 221 K HN 0.258 nan 8.250 nan 0.000 0.460 222 K N 4.420 124.873 120.400 0.088 0.000 2.298 222 K HA 0.181 4.496 4.320 -0.009 0.000 0.280 222 K C 0.238 176.949 176.600 0.186 0.000 1.032 222 K CA -0.459 55.913 56.287 0.142 0.000 0.958 222 K CB 0.562 33.139 32.500 0.127 0.000 0.978 222 K HN 0.346 nan 8.250 nan 0.000 0.472 227 P HA -0.004 nan 4.420 nan 0.000 0.265 227 P C -0.613 176.781 177.300 0.158 0.000 1.193 227 P CA 0.138 63.386 63.100 0.247 0.000 0.765 227 P CB 0.364 32.079 31.700 0.024 0.000 0.823 228 R N 2.036 122.628 120.500 0.153 0.000 2.541 228 R HA 0.646 4.981 4.340 -0.009 0.000 0.263 228 R C 0.507 176.847 176.300 0.068 0.000 1.112 228 R CA -0.319 55.841 56.100 0.101 0.000 1.170 228 R CB -0.578 29.776 30.300 0.091 0.000 1.167 228 R HN 0.607 nan 8.270 nan 0.000 0.582 229 G N 0.000 108.831 108.800 0.052 0.000 5.446 229 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 229 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 229 G CA 0.000 45.122 45.100 0.036 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925