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 2fhh_1_D DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.605 174.600 0.008 0.000 1.055 8 S CA 0.000 58.204 58.200 0.006 0.000 1.107 8 S CB 0.000 63.204 63.200 0.007 0.000 0.593 9 P HA -0.230 nan 4.420 nan 0.000 0.220 9 P C 1.475 178.789 177.300 0.023 0.000 1.155 9 P CA 1.718 64.825 63.100 0.012 0.000 0.880 9 P CB 0.182 31.890 31.700 0.013 0.000 0.790 10 E N -1.003 119.213 120.200 0.026 0.000 2.047 10 E HA -0.205 4.145 4.350 0.000 0.000 0.191 10 E C 2.244 178.868 176.600 0.040 0.000 0.987 10 E CA 0.753 57.175 56.400 0.036 0.000 0.799 10 E CB -0.263 29.456 29.700 0.030 0.000 0.752 10 E HN 0.199 nan 8.360 nan 0.000 0.449 11 Q N -0.217 119.600 119.800 0.029 0.000 2.167 11 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 11 Q C 2.037 178.052 176.000 0.025 0.000 0.970 11 Q CA 1.073 56.893 55.803 0.027 0.000 0.855 11 Q CB -0.019 28.730 28.738 0.018 0.000 0.911 11 Q HN 0.294 nan 8.270 nan 0.000 0.438 12 A N 0.894 123.723 122.820 0.015 0.000 1.883 12 A HA -0.205 4.115 4.320 0.000 0.000 0.217 12 A C 2.043 179.627 177.584 -0.001 0.000 1.186 12 A CA 1.543 53.579 52.037 -0.003 0.000 0.624 12 A CB -0.515 18.477 19.000 -0.014 0.000 0.822 12 A HN 0.333 nan 8.150 nan 0.000 0.444 13 M N -1.096 118.525 119.600 0.035 0.000 2.202 13 M HA -0.139 4.341 4.480 0.000 0.000 0.262 13 M C 2.236 178.639 176.300 0.170 0.000 1.063 13 M CA 1.552 56.916 55.300 0.105 0.000 1.097 13 M CB -0.982 31.721 32.600 0.171 0.000 1.382 13 M HN 0.528 nan 8.290 nan 0.000 0.413 14 R N 0.492 121.061 120.500 0.115 0.000 2.119 14 R HA -0.089 4.251 4.340 0.000 0.000 0.222 14 R C 1.880 178.236 176.300 0.094 0.000 1.088 14 R CA 0.943 57.114 56.100 0.118 0.000 0.984 14 R CB 0.144 30.491 30.300 0.078 0.000 0.884 14 R HN 0.440 nan 8.270 nan 0.000 0.447 15 E N 0.123 120.353 120.200 0.049 0.000 2.072 15 E HA -0.177 4.173 4.350 0.000 0.000 0.191 15 E C 2.047 178.650 176.600 0.004 0.000 0.985 15 E CA 0.787 57.198 56.400 0.018 0.000 0.801 15 E CB 0.016 29.712 29.700 -0.007 0.000 0.750 15 E HN 0.269 nan 8.360 nan 0.000 0.452 16 R N 0.814 121.299 120.500 -0.025 0.000 2.080 16 R HA -0.061 4.279 4.340 0.000 0.000 0.236 16 R C 2.488 178.853 176.300 0.108 0.000 1.137 16 R CA 0.974 57.005 56.100 -0.115 0.000 0.943 16 R CB -1.089 28.879 30.300 -0.554 0.000 0.846 16 R HN 0.048 nan 8.270 nan 0.000 0.431 17 S N 1.251 117.180 115.700 0.382 0.000 2.359 17 S HA -0.154 4.316 4.470 0.000 0.000 0.223 17 S C 1.805 176.435 174.600 0.049 0.000 1.039 17 S CA 1.192 59.625 58.200 0.388 0.000 1.042 17 S CB -0.134 63.328 63.200 0.436 0.000 0.915 17 S HN 0.306 nan 8.310 nan 0.000 0.439 18 E N 0.959 121.197 120.200 0.063 0.000 2.033 18 E HA -0.187 4.163 4.350 0.000 0.000 0.199 18 E C 2.169 178.742 176.600 -0.046 0.000 1.011 18 E CA 1.110 57.516 56.400 0.011 0.000 0.815 18 E CB -0.643 29.070 29.700 0.023 0.000 0.755 18 E HN 0.441 nan 8.360 nan 0.000 0.451 19 L N 0.457 121.652 121.223 -0.047 0.000 1.990 19 L HA -0.273 4.067 4.340 0.000 0.000 0.213 19 L C 2.391 179.197 176.870 -0.108 0.000 1.072 19 L CA 2.146 56.950 54.840 -0.061 0.000 0.755 19 L CB -0.349 41.679 42.059 -0.052 0.000 0.889 19 L HN 0.109 nan 8.230 nan 0.000 0.432 20 A N -0.268 122.432 122.820 -0.199 0.000 1.858 20 A HA -0.257 4.063 4.320 0.000 0.000 0.216 20 A C 2.456 179.823 177.584 -0.361 0.000 1.190 20 A CA 1.774 53.606 52.037 -0.342 0.000 0.617 20 A CB -0.795 17.798 19.000 -0.678 0.000 0.827 20 A HN 0.486 nan 8.150 nan 0.000 0.443 21 R N 0.232 120.475 120.500 -0.429 0.000 2.105 21 R HA -0.135 4.205 4.340 0.000 0.000 0.239 21 R C 1.978 178.257 176.300 -0.036 0.000 1.135 21 R CA 1.900 57.915 56.100 -0.141 0.000 0.967 21 R CB -0.377 29.930 30.300 0.011 0.000 0.861 21 R HN 0.602 nan 8.270 nan 0.000 0.442 22 K N -0.975 119.397 120.400 -0.045 0.000 2.002 22 K HA -0.085 4.235 4.320 0.000 0.000 0.209 22 K C 2.092 178.689 176.600 -0.006 0.000 1.048 22 K CA 1.404 57.682 56.287 -0.014 0.000 0.930 22 K CB -0.447 32.045 32.500 -0.014 0.000 0.714 22 K HN 0.326 nan 8.250 nan 0.000 0.438 23 G N 2.164 110.951 108.800 -0.021 0.000 2.469 23 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 23 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 23 G C 1.448 176.365 174.900 0.027 0.000 1.150 23 G CA 0.844 45.944 45.100 -0.001 0.000 0.763 23 G HN 0.095 nan 8.290 nan 0.000 0.561 24 I N 1.909 122.498 120.570 0.032 0.000 2.226 24 I HA -0.145 4.025 4.170 0.000 0.000 0.245 24 I C 3.242 179.396 176.117 0.060 0.000 1.100 24 I CA 1.205 62.547 61.300 0.069 0.000 1.374 24 I CB -1.622 36.439 38.000 0.101 0.000 1.057 24 I HN 0.264 nan 8.210 nan 0.000 0.413 25 A N 2.408 125.256 122.820 0.046 0.000 1.851 25 A HA -0.233 4.087 4.320 0.000 0.000 0.216 25 A C 2.438 180.045 177.584 0.038 0.000 1.195 25 A CA 2.200 54.262 52.037 0.042 0.000 0.622 25 A CB -0.834 18.186 19.000 0.034 0.000 0.831 25 A HN 0.568 nan 8.150 nan 0.000 0.444 26 R N -0.242 120.278 120.500 0.033 0.000 2.285 26 R HA 0.237 4.577 4.340 0.000 0.000 0.213 26 R C 0.966 177.291 176.300 0.041 0.000 1.068 26 R CA 0.725 56.843 56.100 0.031 0.000 1.004 26 R CB -0.686 29.628 30.300 0.023 0.000 0.873 26 R HN 0.399 nan 8.270 nan 0.000 0.467 27 A N 1.933 124.785 122.820 0.054 0.000 2.313 27 A HA 0.266 4.586 4.320 0.000 0.000 0.261 27 A C -0.191 177.432 177.584 0.066 0.000 1.090 27 A CA -0.657 51.423 52.037 0.073 0.000 0.807 27 A CB 0.481 19.543 19.000 0.103 0.000 1.055 27 A HN 0.267 nan 8.150 nan 0.000 0.492 28 K N 0.289 120.733 120.400 0.074 0.000 2.143 28 K HA 0.318 4.638 4.320 0.000 0.000 0.239 28 K C -0.213 176.419 176.600 0.054 0.000 1.048 28 K CA -0.010 56.313 56.287 0.060 0.000 0.867 28 K CB 0.155 32.694 32.500 0.064 0.000 1.088 28 K HN 0.530 nan 8.250 nan 0.000 0.510 29 S N 0.341 116.066 115.700 0.043 0.000 2.509 29 S HA 0.422 4.892 4.470 0.000 0.000 0.297 29 S C -0.641 173.979 174.600 0.033 0.000 1.118 29 S CA -0.898 57.325 58.200 0.037 0.000 1.074 29 S CB 1.480 64.702 63.200 0.036 0.000 1.038 29 S HN 0.294 nan 8.310 nan 0.000 0.498 30 V N 2.948 122.878 119.914 0.027 0.000 2.709 30 V HA 0.651 4.771 4.120 0.000 0.000 0.308 30 V C -0.748 175.378 176.094 0.053 0.000 1.062 30 V CA -0.613 61.704 62.300 0.028 0.000 0.901 30 V CB 2.025 33.834 31.823 -0.022 0.000 1.003 30 V HN 0.641 nan 8.190 nan 0.000 0.425 31 V N 2.754 122.718 119.914 0.082 0.000 2.760 31 V HA 0.906 5.026 4.120 0.000 0.000 0.309 31 V C -0.186 175.984 176.094 0.127 0.000 1.077 31 V CA -0.335 62.024 62.300 0.098 0.000 0.910 31 V CB 2.101 33.967 31.823 0.072 0.000 1.008 31 V HN 1.093 nan 8.190 nan 0.000 0.424 32 A N 5.480 128.370 122.820 0.116 0.000 2.386 32 A HA 1.028 5.348 4.320 0.000 0.000 0.311 32 A C -1.494 176.100 177.584 0.016 0.000 1.068 32 A CA -0.492 51.552 52.037 0.011 0.000 0.743 32 A CB 1.620 20.643 19.000 0.038 0.000 1.258 32 A HN 1.140 nan 8.150 nan 0.000 0.429 33 L N -1.148 120.055 121.223 -0.034 0.000 2.540 33 L HA 0.934 5.274 4.340 0.000 0.000 0.256 33 L C -0.153 176.788 176.870 0.118 0.000 1.001 33 L CA -1.390 53.500 54.840 0.083 0.000 0.843 33 L CB 0.623 42.783 42.059 0.169 0.000 1.436 33 L HN 1.032 nan 8.230 nan 0.000 0.410 34 A N 1.196 124.141 122.820 0.208 0.000 2.328 34 A HA 0.739 5.059 4.320 0.000 0.000 0.284 34 A C -0.829 176.970 177.584 0.359 0.000 1.160 34 A CA -0.083 52.092 52.037 0.231 0.000 0.818 34 A CB -0.059 19.055 19.000 0.192 0.000 1.087 34 A HN 1.186 nan 8.150 nan 0.000 0.504 35 Y N -0.961 119.378 120.300 0.065 0.000 2.677 35 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 35 Y C 1.003 176.903 175.900 0.000 0.000 1.154 35 Y CA -0.473 57.636 58.100 0.016 0.000 1.070 35 Y CB 0.840 39.293 38.460 -0.013 0.000 1.294 35 Y HN 0.730 nan 8.280 nan 0.000 0.475 36 A N 1.208 123.922 122.820 -0.176 0.000 1.896 36 A HA -0.185 4.135 4.320 0.000 0.000 0.220 36 A C 1.982 179.279 177.584 -0.478 0.000 1.206 36 A CA 2.831 54.725 52.037 -0.238 0.000 0.647 36 A CB -1.827 17.142 19.000 -0.051 0.000 0.828 36 A HN 1.333 nan 8.150 nan 0.000 0.455 37 G N -2.806 105.409 108.800 -0.974 0.000 2.650 37 G HA2 0.380 4.340 3.960 0.000 0.000 0.214 37 G HA3 0.380 4.340 3.960 0.000 0.000 0.214 37 G C 0.943 175.468 174.900 -0.625 0.000 1.136 37 G CA 1.113 45.802 45.100 -0.686 0.000 0.789 37 G HN 1.581 nan 8.290 nan 0.000 0.536 38 G N -1.583 106.702 108.800 -0.858 0.000 1.884 38 G HA2 0.151 4.111 3.960 0.000 0.000 0.053 38 G HA3 0.151 4.111 3.960 0.000 0.000 0.053 38 G C -1.178 173.603 174.900 -0.199 0.000 0.780 38 G CA 0.122 45.016 45.100 -0.344 0.000 1.118 38 G HN 0.654 nan 8.290 nan 0.000 0.344 39 V N 1.048 120.957 119.914 -0.008 0.000 2.760 39 V HA 0.732 4.852 4.120 0.000 0.000 0.309 39 V C -1.083 175.008 176.094 -0.006 0.000 1.077 39 V CA -0.570 61.732 62.300 0.003 0.000 0.910 39 V CB 1.803 33.524 31.823 -0.170 0.000 1.008 39 V HN 0.958 nan 8.190 nan 0.000 0.424 40 L N 4.748 125.912 121.223 -0.098 0.000 2.322 40 L HA 0.722 5.062 4.340 0.000 0.000 0.281 40 L C -1.375 175.278 176.870 -0.361 0.000 1.014 40 L CA 0.170 54.893 54.840 -0.196 0.000 0.815 40 L CB 1.168 43.095 42.059 -0.220 0.000 1.247 40 L HN 0.443 nan 8.230 nan 0.000 0.421 41 F N 5.098 125.058 119.950 0.017 0.000 2.402 41 F HA 0.644 5.171 4.527 -0.000 0.000 0.355 41 F C -0.222 175.578 175.800 0.000 0.000 1.123 41 F CA -0.650 57.363 58.000 0.022 0.000 1.021 41 F CB 1.832 40.862 39.000 0.051 0.000 1.160 41 F HN 0.138 nan 8.300 nan 0.000 0.451 42 V N 3.012 123.032 119.914 0.177 0.000 2.577 42 V HA 0.885 5.005 4.120 0.000 0.000 0.303 42 V C -0.692 175.456 176.094 0.090 0.000 1.042 42 V CA -0.810 61.547 62.300 0.096 0.000 0.872 42 V CB 1.648 33.492 31.823 0.035 0.000 0.998 42 V HN 0.870 nan 8.190 nan 0.000 0.423 43 A N 3.722 126.585 122.820 0.073 0.000 2.520 43 A HA 0.771 5.091 4.320 0.000 0.000 0.298 43 A C -0.509 177.103 177.584 0.047 0.000 1.051 43 A CA -0.767 51.303 52.037 0.055 0.000 0.690 43 A CB 1.353 20.382 19.000 0.047 0.000 1.281 43 A HN 0.951 nan 8.150 nan 0.000 0.402 44 E N 1.324 121.548 120.200 0.040 0.000 2.257 44 E HA 0.389 4.739 4.350 0.000 0.000 0.278 44 E C -0.605 176.021 176.600 0.043 0.000 1.049 44 E CA -0.341 56.081 56.400 0.036 0.000 0.876 44 E CB 0.596 30.314 29.700 0.030 0.000 1.035 44 E HN 0.424 nan 8.360 nan 0.000 0.419 45 N N 4.483 123.207 118.700 0.040 0.000 2.571 45 N HA 0.172 4.912 4.740 0.000 0.000 0.286 45 N C -2.222 173.304 175.510 0.026 0.000 1.138 45 N CA -2.024 51.051 53.050 0.042 0.000 0.859 45 N CB 1.636 40.158 38.487 0.058 0.000 1.414 45 N HN 0.201 nan 8.380 nan 0.000 0.529 46 P HA -0.059 nan 4.420 nan 0.000 0.219 46 P C 0.458 177.757 177.300 -0.001 0.000 1.150 46 P CA 0.539 63.644 63.100 0.007 0.000 0.814 46 P CB 0.177 31.879 31.700 0.004 0.000 0.787 47 S N 0.342 116.035 115.700 -0.012 0.000 2.568 47 S HA 0.010 4.480 4.470 0.000 0.000 0.282 47 S C 1.587 176.179 174.600 -0.014 0.000 1.338 47 S CA -0.354 57.828 58.200 -0.030 0.000 1.045 47 S CB 0.537 63.694 63.200 -0.073 0.000 0.873 47 S HN 0.180 nan 8.310 nan 0.000 0.516 48 R N 1.769 122.260 120.500 -0.016 0.000 2.173 48 R HA 0.099 4.439 4.340 0.000 0.000 0.208 48 R C 1.654 177.957 176.300 0.005 0.000 1.035 48 R CA 1.142 57.242 56.100 -0.000 0.000 1.004 48 R CB -0.384 29.915 30.300 -0.001 0.000 0.917 48 R HN 0.629 nan 8.270 nan 0.000 0.462 49 S N 0.842 116.532 115.700 -0.017 0.000 2.665 49 S HA 0.241 4.711 4.470 0.000 0.000 0.240 49 S C 0.825 175.411 174.600 -0.022 0.000 1.081 49 S CA -0.590 57.605 58.200 -0.008 0.000 0.887 49 S CB 0.002 63.191 63.200 -0.018 0.000 0.805 49 S HN 0.097 nan 8.310 nan 0.000 0.486 50 L N 3.039 124.191 121.223 -0.119 0.000 2.462 50 L HA 0.333 4.673 4.340 0.000 0.000 0.283 50 L C -0.237 176.617 176.870 -0.027 0.000 1.166 50 L CA -0.109 54.562 54.840 -0.282 0.000 0.964 50 L CB -0.378 41.285 42.059 -0.660 0.000 1.294 50 L HN 0.258 nan 8.230 nan 0.000 0.449 51 Q N 2.171 122.084 119.800 0.188 0.000 2.235 51 Q HA 0.232 4.572 4.340 0.000 0.000 0.250 51 Q C 0.387 176.642 176.000 0.424 0.000 0.909 51 Q CA -0.349 55.607 55.803 0.255 0.000 0.910 51 Q CB 1.847 30.716 28.738 0.219 0.000 1.223 51 Q HN 0.395 nan 8.270 nan 0.000 0.432 52 K N 1.235 121.798 120.400 0.270 0.000 2.353 52 K HA 0.271 4.591 4.320 0.000 0.000 0.195 52 K C -0.148 176.451 176.600 -0.001 0.000 1.031 52 K CA 0.334 56.691 56.287 0.117 0.000 1.079 52 K CB 0.652 33.143 32.500 -0.014 0.000 0.857 52 K HN 0.460 nan 8.250 nan 0.000 0.535 53 I N 0.392 121.020 120.570 0.096 0.000 2.498 53 I HA 0.194 4.364 4.170 0.000 0.000 0.290 53 I C -0.605 175.625 176.117 0.188 0.000 1.032 53 I CA -0.687 60.640 61.300 0.045 0.000 1.073 53 I CB 2.177 40.194 38.000 0.028 0.000 1.251 53 I HN -0.155 nan 8.210 nan 0.000 0.426 54 S N 4.180 119.972 115.700 0.154 0.000 2.607 54 S HA 0.383 4.853 4.470 0.000 0.000 0.273 54 S C -1.165 173.174 174.600 -0.434 0.000 1.148 54 S CA -0.687 57.490 58.200 -0.038 0.000 0.833 54 S CB 1.844 65.049 63.200 0.008 0.000 1.130 54 S HN 0.673 nan 8.310 nan 0.000 0.470 55 E N 1.614 121.218 120.200 -0.994 0.000 2.366 55 E HA 0.406 4.756 4.350 0.000 0.000 0.266 55 E C 0.008 176.447 176.600 -0.268 0.000 1.051 55 E CA -0.272 55.561 56.400 -0.945 0.000 0.884 55 E CB 0.667 29.778 29.700 -0.982 0.000 1.006 55 E HN 0.643 nan 8.360 nan 0.000 0.417 56 L N 2.752 123.951 121.223 -0.040 0.000 2.777 56 L HA 0.299 4.639 4.340 0.000 0.000 0.172 56 L C 0.004 177.004 176.870 0.216 0.000 1.179 56 L CA -0.212 54.691 54.840 0.106 0.000 0.859 56 L CB 0.208 42.396 42.059 0.216 0.000 1.269 56 L HN 0.539 nan 8.230 nan 0.000 0.511 57 Y N -0.197 120.148 120.300 0.074 0.000 2.705 57 Y HA 0.194 4.744 4.550 -0.000 0.000 0.332 57 Y C 0.586 176.553 175.900 0.111 0.000 1.157 57 Y CA -1.108 57.039 58.100 0.078 0.000 1.091 57 Y CB 0.991 39.509 38.460 0.096 0.000 1.301 57 Y HN 0.047 nan 8.280 nan 0.000 0.488 58 D N 0.327 120.652 120.400 -0.125 0.000 2.600 58 D HA -0.256 4.384 4.640 0.000 0.000 0.194 58 D C 1.094 177.496 176.300 0.169 0.000 1.040 58 D CA 2.135 56.123 54.000 -0.020 0.000 0.871 58 D CB 0.132 40.909 40.800 -0.038 0.000 0.973 58 D HN 0.378 nan 8.370 nan 0.000 0.470 59 R N -0.641 120.024 120.500 0.276 0.000 2.508 59 R HA 0.303 4.643 4.340 0.000 0.000 0.300 59 R C -0.049 176.434 176.300 0.304 0.000 0.970 59 R CA -0.159 56.118 56.100 0.295 0.000 1.102 59 R CB 0.540 31.043 30.300 0.339 0.000 1.246 59 R HN 0.174 nan 8.270 nan 0.000 0.539 60 V N -0.312 119.797 119.914 0.325 0.000 2.680 60 V HA 0.903 5.023 4.120 0.000 0.000 0.309 60 V C -0.659 175.647 176.094 0.354 0.000 1.052 60 V CA -0.668 61.834 62.300 0.336 0.000 0.908 60 V CB 1.972 33.982 31.823 0.312 0.000 1.001 60 V HN 0.304 nan 8.190 nan 0.000 0.431 61 G N 4.050 113.095 108.800 0.409 0.000 2.574 61 G HA2 0.697 4.657 3.960 0.000 0.000 0.299 61 G HA3 0.697 4.657 3.960 0.000 0.000 0.299 61 G C -1.994 173.071 174.900 0.274 0.000 1.298 61 G CA -0.673 44.666 45.100 0.398 0.000 0.952 61 G HN 0.843 nan 8.290 nan 0.000 0.477 62 F N 0.974 120.863 119.950 -0.102 0.000 2.520 62 F HA 0.788 5.315 4.527 0.000 0.000 0.322 62 F C -0.134 175.415 175.800 -0.419 0.000 1.103 62 F CA -0.616 57.281 58.000 -0.172 0.000 0.926 62 F CB 2.210 41.161 39.000 -0.082 0.000 1.154 62 F HN 0.780 nan 8.300 nan 0.000 0.453 63 A N 4.015 126.221 122.820 -1.024 0.000 2.517 63 A HA 0.924 5.244 4.320 0.000 0.000 0.297 63 A C -1.860 175.152 177.584 -0.953 0.000 1.050 63 A CA -0.110 51.434 52.037 -0.820 0.000 0.694 63 A CB 1.163 19.826 19.000 -0.561 0.000 1.277 63 A HN 1.626 nan 8.150 nan 0.000 0.400 64 A N 0.463 122.781 122.820 -0.837 0.000 2.594 64 A HA 0.969 5.289 4.320 0.000 0.000 0.295 64 A C -0.407 176.766 177.584 -0.686 0.000 1.071 64 A CA 0.055 51.628 52.037 -0.773 0.000 0.685 64 A CB 1.274 19.763 19.000 -0.851 0.000 1.285 64 A HN 2.550 nan 8.150 nan 0.000 0.405 65 A N 0.200 122.825 122.820 -0.326 0.000 2.355 65 A HA 1.022 5.342 4.320 0.000 0.000 0.324 65 A C 0.507 178.176 177.584 0.142 0.000 1.117 65 A CA 0.229 52.211 52.037 -0.091 0.000 0.785 65 A CB 1.173 20.162 19.000 -0.017 0.000 1.254 65 A HN 2.889 nan 8.150 nan 0.000 0.453 66 G N 0.360 109.349 108.800 0.314 0.000 2.280 66 G HA2 0.102 4.062 3.960 0.000 0.000 0.277 66 G HA3 0.102 4.062 3.960 0.000 0.000 0.277 66 G C -0.512 174.586 174.900 0.329 0.000 1.288 66 G CA -0.346 44.940 45.100 0.310 0.000 1.075 66 G HN 0.875 nan 8.290 nan 0.000 0.480 67 K N 0.553 121.030 120.400 0.129 0.000 2.382 67 K HA 0.334 4.654 4.320 0.000 0.000 0.286 67 K C 1.339 177.747 176.600 -0.320 0.000 1.062 67 K CA -0.093 56.170 56.287 -0.039 0.000 1.000 67 K CB -0.006 32.434 32.500 -0.101 0.000 0.954 67 K HN 0.469 nan 8.250 nan 0.000 0.470 68 F N 5.785 125.422 119.950 -0.523 0.000 2.027 68 F HA -0.384 4.143 4.527 -0.000 0.000 0.297 68 F C 2.039 177.300 175.800 -0.899 0.000 1.129 68 F CA 2.544 59.908 58.000 -1.061 0.000 1.195 68 F CB -0.350 38.376 39.000 -0.457 0.000 0.960 68 F HN 0.798 nan 8.300 nan 0.000 0.485 69 N N 0.483 118.872 118.700 -0.518 0.000 2.258 69 N HA -0.247 4.493 4.740 0.000 0.000 0.187 69 N C 1.432 176.635 175.510 -0.510 0.000 1.012 69 N CA 2.026 54.791 53.050 -0.475 0.000 0.870 69 N CB -0.863 37.527 38.487 -0.162 0.000 0.977 69 N HN 0.612 nan 8.380 nan 0.000 0.434 70 E N 0.124 119.984 120.200 -0.567 0.000 2.021 70 E HA -0.088 4.262 4.350 0.000 0.000 0.189 70 E C 1.914 178.369 176.600 -0.241 0.000 0.980 70 E CA 1.310 57.345 56.400 -0.610 0.000 0.803 70 E CB -0.342 28.782 29.700 -0.960 0.000 0.766 70 E HN 0.565 nan 8.360 nan 0.000 0.449 71 F N 1.522 121.394 119.950 -0.130 0.000 2.234 71 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 71 F C 1.717 177.469 175.800 -0.080 0.000 1.087 71 F CA 1.186 59.201 58.000 0.025 0.000 1.340 71 F CB -0.856 38.215 39.000 0.118 0.000 1.031 71 F HN -0.092 nan 8.300 nan 0.000 0.500 72 D N 0.443 120.616 120.400 -0.379 0.000 2.178 72 D HA -0.230 4.410 4.640 0.000 0.000 0.201 72 D C 2.093 178.262 176.300 -0.218 0.000 0.980 72 D CA 1.318 55.084 54.000 -0.390 0.000 0.842 72 D CB -0.393 39.773 40.800 -1.057 0.000 0.948 72 D HN 0.238 nan 8.370 nan 0.000 0.472 73 N N 0.079 118.679 118.700 -0.167 0.000 2.039 73 N HA -0.132 4.608 4.740 0.000 0.000 0.193 73 N C 2.052 177.597 175.510 0.057 0.000 1.044 73 N CA 1.018 54.054 53.050 -0.024 0.000 0.847 73 N CB -0.351 38.175 38.487 0.064 0.000 1.030 73 N HN 0.287 nan 8.380 nan 0.000 0.422 74 L N 1.026 122.350 121.223 0.168 0.000 2.043 74 L HA -0.178 4.162 4.340 0.000 0.000 0.212 74 L C 2.805 179.766 176.870 0.152 0.000 1.075 74 L CA 1.203 56.208 54.840 0.275 0.000 0.752 74 L CB -0.519 41.757 42.059 0.361 0.000 0.891 74 L HN 0.264 nan 8.230 nan 0.000 0.432 75 R N 0.541 120.901 120.500 -0.233 0.000 2.094 75 R HA -0.214 4.126 4.340 0.000 0.000 0.239 75 R C 2.513 178.655 176.300 -0.262 0.000 1.137 75 R CA 1.836 57.512 56.100 -0.707 0.000 0.943 75 R CB -0.190 29.621 30.300 -0.815 0.000 0.850 75 R HN 0.294 nan 8.270 nan 0.000 0.433 76 R N -0.559 119.856 120.500 -0.142 0.000 2.083 76 R HA -0.122 4.218 4.340 0.000 0.000 0.237 76 R C 2.430 178.717 176.300 -0.022 0.000 1.137 76 R CA 1.476 57.535 56.100 -0.068 0.000 0.951 76 R CB -0.747 29.525 30.300 -0.046 0.000 0.851 76 R HN 0.480 nan 8.270 nan 0.000 0.434 77 G N 0.449 109.255 108.800 0.009 0.000 2.476 77 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 77 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 77 G C 1.539 176.439 174.900 -0.000 0.000 1.164 77 G CA 1.056 46.166 45.100 0.017 0.000 0.768 77 G HN 0.476 nan 8.290 nan 0.000 0.560 78 G N 1.118 109.915 108.800 -0.006 0.000 2.491 78 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 78 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 78 G C 1.803 176.746 174.900 0.073 0.000 1.180 78 G CA 0.963 46.050 45.100 -0.021 0.000 0.774 78 G HN 0.443 nan 8.290 nan 0.000 0.562 79 I N 0.076 120.668 120.570 0.038 0.000 2.208 79 I HA -0.223 3.947 4.170 0.000 0.000 0.245 79 I C 3.062 179.209 176.117 0.050 0.000 1.097 79 I CA 1.114 62.443 61.300 0.048 0.000 1.363 79 I CB -0.175 37.825 38.000 -0.000 0.000 1.051 79 I HN 0.158 nan 8.210 nan 0.000 0.413 80 Q N 0.073 119.895 119.800 0.036 0.000 2.050 80 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 80 Q C 2.216 178.235 176.000 0.031 0.000 0.980 80 Q CA 1.895 57.715 55.803 0.028 0.000 0.840 80 Q CB -0.423 28.330 28.738 0.025 0.000 0.898 80 Q HN 0.499 nan 8.270 nan 0.000 0.424 81 F N 0.993 120.895 119.950 -0.080 0.000 2.075 81 F HA -0.211 4.316 4.527 0.000 0.000 0.297 81 F C 2.131 177.865 175.800 -0.110 0.000 1.113 81 F CA 1.658 59.598 58.000 -0.099 0.000 1.218 81 F CB -0.488 38.422 39.000 -0.151 0.000 0.984 81 F HN 0.052 nan 8.300 nan 0.000 0.472 82 A N 0.393 123.119 122.820 -0.158 0.000 1.851 82 A HA -0.248 4.072 4.320 0.000 0.000 0.216 82 A C 2.089 179.384 177.584 -0.481 0.000 1.195 82 A CA 2.127 53.926 52.037 -0.396 0.000 0.622 82 A CB -1.339 17.575 19.000 -0.144 0.000 0.831 82 A HN 0.494 nan 8.150 nan 0.000 0.444 83 D N -0.534 119.806 120.400 -0.101 0.000 2.149 83 D HA -0.135 4.505 4.640 0.000 0.000 0.194 83 D C 2.165 178.445 176.300 -0.032 0.000 1.001 83 D CA 2.122 56.170 54.000 0.079 0.000 0.849 83 D CB -0.602 40.254 40.800 0.094 0.000 0.939 83 D HN 0.544 nan 8.370 nan 0.000 0.449 84 T N 0.616 115.088 114.554 -0.137 0.000 2.770 84 T HA -0.097 4.253 4.350 0.000 0.000 0.263 84 T C 1.993 176.590 174.700 -0.171 0.000 1.039 84 T CA 0.462 62.494 62.100 -0.114 0.000 1.142 84 T CB 0.071 68.862 68.868 -0.129 0.000 0.868 84 T HN -0.004 nan 8.240 nan 0.000 0.435 85 R N 1.222 121.484 120.500 -0.398 0.000 2.094 85 R HA -0.080 4.260 4.340 0.000 0.000 0.239 85 R C 2.832 179.037 176.300 -0.158 0.000 1.137 85 R CA 1.991 57.873 56.100 -0.363 0.000 0.943 85 R CB -1.347 28.509 30.300 -0.741 0.000 0.850 85 R HN 0.533 nan 8.270 nan 0.000 0.433 86 G N -0.673 107.989 108.800 -0.231 0.000 2.469 86 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 86 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 86 G C 1.466 176.412 174.900 0.076 0.000 1.150 86 G CA 1.002 46.083 45.100 -0.032 0.000 0.763 86 G HN 0.492 nan 8.290 nan 0.000 0.561 87 Y N 1.845 122.116 120.300 -0.048 0.000 2.314 87 Y HA 0.241 4.791 4.550 -0.000 0.000 0.293 87 Y C 2.806 178.626 175.900 -0.134 0.000 1.129 87 Y CA 0.881 58.947 58.100 -0.057 0.000 1.201 87 Y CB -0.195 38.233 38.460 -0.053 0.000 0.999 87 Y HN 0.244 nan 8.280 nan 0.000 0.541 88 A N -0.701 121.960 122.820 -0.265 0.000 1.898 88 A HA -0.074 4.246 4.320 0.000 0.000 0.216 88 A C 1.163 178.297 177.584 -0.750 0.000 1.181 88 A CA 1.772 53.466 52.037 -0.572 0.000 0.620 88 A CB -0.736 17.856 19.000 -0.679 0.000 0.819 88 A HN 0.554 nan 8.150 nan 0.000 0.442 89 Y N -1.749 118.466 120.300 -0.142 0.000 2.901 89 Y HA 0.492 5.042 4.550 0.000 0.000 0.160 89 Y C 0.406 176.256 175.900 -0.085 0.000 0.910 89 Y CA -0.214 57.823 58.100 -0.106 0.000 1.697 89 Y CB -0.098 38.314 38.460 -0.079 0.000 1.198 89 Y HN 0.280 nan 8.280 nan 0.000 0.416 90 D N -1.795 118.702 120.400 0.162 0.000 2.661 90 D HA 0.323 4.963 4.640 0.000 0.000 0.228 90 D C 0.370 176.753 176.300 0.139 0.000 1.210 90 D CA -0.529 53.532 54.000 0.102 0.000 0.826 90 D CB 1.366 42.217 40.800 0.084 0.000 1.542 90 D HN 0.066 nan 8.370 nan 0.000 0.447 91 R N 1.053 121.660 120.500 0.178 0.000 2.119 91 R HA -0.194 4.146 4.340 0.000 0.000 0.246 91 R C 1.534 178.011 176.300 0.294 0.000 1.146 91 R CA 1.107 57.403 56.100 0.327 0.000 0.962 91 R CB -0.254 30.166 30.300 0.201 0.000 0.863 91 R HN 0.306 nan 8.270 nan 0.000 0.442 92 R N 0.973 121.582 120.500 0.182 0.000 2.328 92 R HA -0.049 4.291 4.340 0.000 0.000 0.207 92 R C 0.625 177.050 176.300 0.208 0.000 1.056 92 R CA 0.898 57.133 56.100 0.224 0.000 1.016 92 R CB 0.065 30.468 30.300 0.171 0.000 0.872 92 R HN 0.261 nan 8.270 nan 0.000 0.471 93 D N -0.825 119.653 120.400 0.129 0.000 2.363 93 D HA 0.044 4.684 4.640 0.000 0.000 0.214 93 D C -0.401 175.907 176.300 0.014 0.000 1.093 93 D CA 0.142 54.172 54.000 0.050 0.000 0.837 93 D CB 0.656 41.459 40.800 0.006 0.000 0.948 93 D HN -0.062 nan 8.370 nan 0.000 0.507 94 V N 1.532 121.463 119.914 0.029 0.000 2.509 94 V HA 0.189 4.309 4.120 0.000 0.000 0.284 94 V C 1.496 177.643 176.094 0.089 0.000 1.047 94 V CA 0.020 62.304 62.300 -0.027 0.000 0.952 94 V CB 1.703 33.355 31.823 -0.284 0.000 0.988 94 V HN 0.167 nan 8.190 nan 0.000 0.469 95 T N -0.458 114.148 114.554 0.087 0.000 2.954 95 T HA 0.283 4.633 4.350 0.000 0.000 0.252 95 T C 1.532 176.310 174.700 0.130 0.000 0.983 95 T CA 1.029 63.188 62.100 0.100 0.000 0.941 95 T CB 0.584 69.488 68.868 0.059 0.000 1.141 95 T HN 1.441 nan 8.240 nan 0.000 0.500 96 G N 2.294 111.170 108.800 0.127 0.000 2.353 96 G HA2 -0.412 3.548 3.960 0.000 0.000 0.258 96 G HA3 -0.412 3.548 3.960 0.000 0.000 0.258 96 G C 1.278 176.178 174.900 -0.001 0.000 1.013 96 G CA 0.790 45.976 45.100 0.143 0.000 0.622 96 G HN 0.620 nan 8.290 nan 0.000 0.535 97 R N 0.808 121.280 120.500 -0.047 0.000 2.075 97 R HA -0.003 4.337 4.340 0.000 0.000 0.232 97 R C 2.527 178.660 176.300 -0.278 0.000 1.126 97 R CA 2.320 58.201 56.100 -0.365 0.000 0.963 97 R CB -0.590 29.657 30.300 -0.089 0.000 0.858 97 R HN 0.691 nan 8.270 nan 0.000 0.435 98 Q N 0.027 119.766 119.800 -0.102 0.000 2.061 98 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 98 Q C 2.191 178.085 176.000 -0.175 0.000 0.984 98 Q CA 1.596 57.353 55.803 -0.077 0.000 0.846 98 Q CB -0.103 28.687 28.738 0.086 0.000 0.902 98 Q HN 0.160 nan 8.270 nan 0.000 0.421 99 L N 0.251 121.416 121.223 -0.097 0.000 2.083 99 L HA -0.181 4.159 4.340 0.000 0.000 0.209 99 L C 2.296 179.094 176.870 -0.120 0.000 1.083 99 L CA 1.791 56.530 54.840 -0.168 0.000 0.752 99 L CB -0.961 41.134 42.059 0.060 0.000 0.899 99 L HN 0.172 nan 8.230 nan 0.000 0.433 100 A N -0.423 122.340 122.820 -0.095 0.000 1.883 100 A HA -0.246 4.074 4.320 0.000 0.000 0.217 100 A C 2.214 179.724 177.584 -0.123 0.000 1.186 100 A CA 1.995 53.974 52.037 -0.097 0.000 0.624 100 A CB -0.667 18.061 19.000 -0.454 0.000 0.822 100 A HN 0.520 nan 8.150 nan 0.000 0.444 101 N N 0.171 118.742 118.700 -0.215 0.000 2.025 101 N HA -0.154 4.586 4.740 0.000 0.000 0.194 101 N C 1.855 177.243 175.510 -0.204 0.000 1.044 101 N CA 1.945 54.882 53.050 -0.188 0.000 0.851 101 N CB -0.605 37.768 38.487 -0.191 0.000 1.036 101 N HN 0.271 nan 8.380 nan 0.000 0.422 102 V N 1.076 120.782 119.914 -0.346 0.000 2.324 102 V HA -0.256 3.864 4.120 0.000 0.000 0.250 102 V C 2.034 177.953 176.094 -0.292 0.000 1.060 102 V CA 1.597 63.624 62.300 -0.455 0.000 1.042 102 V CB -0.883 30.419 31.823 -0.868 0.000 0.650 102 V HN 0.231 nan 8.190 nan 0.000 0.450 103 Y N 0.642 120.849 120.300 -0.155 0.000 2.181 103 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 103 Y C 2.556 178.413 175.900 -0.072 0.000 1.146 103 Y CA 0.987 59.043 58.100 -0.072 0.000 1.164 103 Y CB -1.180 37.278 38.460 -0.004 0.000 0.982 103 Y HN 0.183 nan 8.280 nan 0.000 0.515 104 A N -0.484 122.373 122.820 0.063 0.000 1.902 104 A HA -0.283 4.037 4.320 0.000 0.000 0.217 104 A C 2.154 179.722 177.584 -0.027 0.000 1.181 104 A CA 1.948 53.983 52.037 -0.004 0.000 0.623 104 A CB -0.743 18.232 19.000 -0.042 0.000 0.818 104 A HN 0.416 nan 8.150 nan 0.000 0.443 105 Q N -0.599 119.167 119.800 -0.056 0.000 2.020 105 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 105 Q C 2.201 178.173 176.000 -0.048 0.000 0.982 105 Q CA 2.537 58.301 55.803 -0.065 0.000 0.838 105 Q CB -0.741 27.934 28.738 -0.103 0.000 0.899 105 Q HN 0.626 nan 8.270 nan 0.000 0.423 106 T N 0.579 115.104 114.554 -0.049 0.000 2.643 106 T HA -0.131 4.219 4.350 0.000 0.000 0.264 106 T C 1.744 176.418 174.700 -0.044 0.000 1.045 106 T CA 1.463 63.535 62.100 -0.047 0.000 1.155 106 T CB -0.422 68.429 68.868 -0.027 0.000 0.863 106 T HN 0.202 nan 8.240 nan 0.000 0.420 107 L N 0.713 121.935 121.223 -0.003 0.000 2.131 107 L HA -0.036 4.304 4.340 0.000 0.000 0.210 107 L C 2.910 179.811 176.870 0.052 0.000 1.092 107 L CA 1.163 56.010 54.840 0.011 0.000 0.759 107 L CB -0.928 41.167 42.059 0.060 0.000 0.903 107 L HN 0.379 nan 8.230 nan 0.000 0.435 108 G N -0.767 108.048 108.800 0.024 0.000 2.480 108 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 108 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 108 G C 1.556 176.504 174.900 0.081 0.000 1.200 108 G CA 1.334 46.458 45.100 0.040 0.000 0.782 108 G HN 0.262 nan 8.290 nan 0.000 0.554 109 T N 1.396 115.968 114.554 0.029 0.000 2.652 109 T HA -0.117 4.233 4.350 0.000 0.000 0.267 109 T C 2.393 177.109 174.700 0.028 0.000 1.039 109 T CA 1.249 63.360 62.100 0.019 0.000 1.153 109 T CB -0.256 68.603 68.868 -0.016 0.000 0.863 109 T HN 0.240 nan 8.240 nan 0.000 0.428 110 I N 0.244 120.811 120.570 -0.005 0.000 2.145 110 I HA -0.217 3.953 4.170 0.000 0.000 0.244 110 I C 2.076 178.238 176.117 0.074 0.000 1.075 110 I CA 1.545 62.828 61.300 -0.028 0.000 1.332 110 I CB -0.413 37.473 38.000 -0.190 0.000 1.033 110 I HN 0.162 nan 8.210 nan 0.000 0.410 111 F N 1.022 120.980 119.950 0.013 0.000 2.449 111 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 111 F C 2.112 177.938 175.800 0.043 0.000 1.092 111 F CA 1.581 59.618 58.000 0.062 0.000 1.446 111 F CB -0.146 38.912 39.000 0.097 0.000 1.084 111 F HN 0.001 nan 8.300 nan 0.000 0.567 112 T N -1.711 112.884 114.554 0.069 0.000 3.151 112 T HA 0.017 4.367 4.350 0.000 0.000 0.239 112 T C 1.484 176.168 174.700 -0.027 0.000 0.979 112 T CA 0.550 62.657 62.100 0.012 0.000 1.194 112 T CB 0.007 68.913 68.868 0.064 0.000 0.982 112 T HN -0.028 nan 8.240 nan 0.000 0.428 113 E N 1.418 121.613 120.200 -0.008 0.000 2.016 113 E HA 0.054 4.404 4.350 0.000 0.000 0.190 113 E C 0.838 177.426 176.600 -0.021 0.000 0.985 113 E CA 0.785 57.177 56.400 -0.014 0.000 0.802 113 E CB 0.010 29.704 29.700 -0.010 0.000 0.762 113 E HN 0.360 nan 8.360 nan 0.000 0.448 114 Q N -0.049 119.741 119.800 -0.017 0.000 2.395 114 Q HA 0.099 4.439 4.340 0.000 0.000 0.271 114 Q C 1.000 176.988 176.000 -0.019 0.000 1.026 114 Q CA 0.416 56.218 55.803 -0.002 0.000 0.900 114 Q CB 1.127 29.882 28.738 0.029 0.000 1.266 114 Q HN 0.268 nan 8.270 nan 0.000 0.430 115 A N 3.451 126.266 122.820 -0.009 0.000 1.849 115 A HA -0.157 4.163 4.320 0.000 0.000 0.217 115 A C 1.006 178.568 177.584 -0.037 0.000 1.202 115 A CA 1.545 53.568 52.037 -0.023 0.000 0.629 115 A CB -0.029 18.966 19.000 -0.010 0.000 0.834 115 A HN 0.568 nan 8.150 nan 0.000 0.447 116 K N 0.771 121.168 120.400 -0.005 0.000 2.206 116 K HA 0.364 4.684 4.320 0.000 0.000 0.264 116 K C -3.026 173.605 176.600 0.052 0.000 0.967 116 K CA -2.353 53.932 56.287 -0.005 0.000 0.844 116 K CB 1.495 33.997 32.500 0.004 0.000 1.099 116 K HN 0.141 nan 8.250 nan 0.000 0.441 117 P HA 0.055 nan 4.420 nan 0.000 0.274 117 P C -0.643 176.831 177.300 0.290 0.000 1.231 117 P CA -0.290 62.904 63.100 0.157 0.000 0.790 117 P CB 0.317 32.096 31.700 0.133 0.000 0.951 118 Y N 0.654 121.037 120.300 0.138 0.000 2.526 118 Y HA 0.003 4.553 4.550 -0.000 0.000 0.330 118 Y C 1.375 177.351 175.900 0.126 0.000 1.156 118 Y CA 0.253 58.425 58.100 0.120 0.000 1.419 118 Y CB -0.090 38.454 38.460 0.140 0.000 1.250 118 Y HN 0.376 nan 8.280 nan 0.000 0.540 119 E N 3.575 123.847 120.200 0.119 0.000 2.028 119 E HA 0.351 4.701 4.350 0.000 0.000 0.275 119 E C -0.855 175.829 176.600 0.141 0.000 1.171 119 E CA -0.320 56.130 56.400 0.083 0.000 1.186 119 E CB 0.025 29.733 29.700 0.013 0.000 1.256 119 E HN 0.398 nan 8.360 nan 0.000 0.474 120 V N -1.635 118.418 119.914 0.232 0.000 3.159 120 V HA 0.607 4.727 4.120 0.000 0.000 0.308 120 V C -0.779 175.441 176.094 0.210 0.000 1.190 120 V CA -1.085 61.364 62.300 0.249 0.000 1.037 120 V CB 2.453 34.466 31.823 0.317 0.000 1.060 120 V HN 0.286 nan 8.190 nan 0.000 0.437 121 E N 0.902 121.170 120.200 0.112 0.000 2.304 121 E HA 0.663 5.013 4.350 0.000 0.000 0.277 121 E C -2.178 174.364 176.600 -0.097 0.000 0.898 121 E CA -0.667 55.752 56.400 0.032 0.000 0.764 121 E CB 2.259 31.984 29.700 0.041 0.000 1.216 121 E HN 0.695 nan 8.360 nan 0.000 0.419 122 L N 2.458 123.596 121.223 -0.142 0.000 2.322 122 L HA 0.602 4.942 4.340 0.000 0.000 0.269 122 L C -0.927 175.796 176.870 -0.245 0.000 1.012 122 L CA -0.725 53.930 54.840 -0.308 0.000 0.815 122 L CB 1.875 43.725 42.059 -0.350 0.000 1.295 122 L HN 0.681 nan 8.230 nan 0.000 0.438 123 C N 2.169 121.261 119.300 -0.346 0.000 2.516 123 C HA 0.777 5.237 4.460 0.000 0.000 0.338 123 C C -0.951 173.995 174.990 -0.074 0.000 1.132 123 C CA -0.530 58.411 59.018 -0.128 0.000 1.310 123 C CB 0.681 28.406 27.740 -0.024 0.000 1.898 123 C HN 0.486 nan 8.230 nan 0.000 0.452 124 V N 5.598 125.586 119.914 0.124 0.000 2.417 124 V HA 0.831 4.951 4.120 0.000 0.000 0.291 124 V C 0.443 176.750 176.094 0.356 0.000 1.024 124 V CA -0.042 62.415 62.300 0.261 0.000 0.861 124 V CB 1.474 33.481 31.823 0.307 0.000 0.985 124 V HN 1.111 nan 8.190 nan 0.000 0.436 125 A N 4.220 127.281 122.820 0.401 0.000 2.356 125 A HA 0.810 5.130 4.320 0.000 0.000 0.310 125 A C -0.641 177.143 177.584 0.333 0.000 1.075 125 A CA -0.584 51.669 52.037 0.360 0.000 0.746 125 A CB 1.432 20.684 19.000 0.421 0.000 1.221 125 A HN 0.806 nan 8.150 nan 0.000 0.443 126 E N 1.406 121.753 120.200 0.245 0.000 2.238 126 E HA 0.631 4.981 4.350 0.000 0.000 0.267 126 E C -1.987 174.696 176.600 0.139 0.000 0.887 126 E CA -0.587 55.941 56.400 0.214 0.000 0.769 126 E CB 2.181 32.007 29.700 0.210 0.000 1.187 126 E HN 0.571 nan 8.360 nan 0.000 0.416 127 V N 3.464 123.460 119.914 0.137 0.000 2.569 127 V HA 0.576 4.696 4.120 0.000 0.000 0.301 127 V C -0.408 175.737 176.094 0.084 0.000 1.044 127 V CA -0.149 62.203 62.300 0.087 0.000 0.874 127 V CB 1.236 33.105 31.823 0.077 0.000 1.002 127 V HN 0.982 nan 8.190 nan 0.000 0.424 128 A N 5.170 128.011 122.820 0.034 0.000 2.641 128 A HA -0.024 4.296 4.320 0.000 0.000 0.228 128 A C 0.365 178.016 177.584 0.110 0.000 1.049 128 A CA 0.855 52.896 52.037 0.007 0.000 0.779 128 A CB -0.496 18.504 19.000 0.000 0.000 0.947 128 A HN 1.048 nan 8.150 nan 0.000 0.498 129 H N -0.050 119.080 119.070 0.099 0.000 2.895 129 H HA 0.049 4.605 4.556 0.000 0.000 0.371 129 H C 1.050 176.470 175.328 0.154 0.000 1.219 129 H CA 0.329 56.454 56.048 0.128 0.000 1.431 129 H CB 0.158 29.991 29.762 0.117 0.000 1.414 129 H HN 0.776 nan 8.280 nan 0.000 0.617 130 Y N 1.597 121.998 120.300 0.168 0.000 1.885 130 Y HA -0.336 4.214 4.550 -0.000 0.000 0.233 130 Y C 2.394 178.336 175.900 0.069 0.000 1.104 130 Y CA 2.160 60.312 58.100 0.087 0.000 1.045 130 Y CB -1.023 37.468 38.460 0.052 0.000 0.906 130 Y HN 0.760 nan 8.280 nan 0.000 0.508 131 G N -0.052 108.672 108.800 -0.127 0.000 2.459 131 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 131 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 131 G C 0.626 175.469 174.900 -0.093 0.000 1.183 131 G CA 0.567 45.532 45.100 -0.224 0.000 0.776 131 G HN 0.563 nan 8.290 nan 0.000 0.552 132 E N 0.975 121.179 120.200 0.005 0.000 2.565 132 E HA 0.096 4.446 4.350 0.000 0.000 0.268 132 E C -0.273 176.322 176.600 -0.007 0.000 1.000 132 E CA 0.751 57.160 56.400 0.016 0.000 0.964 132 E CB 0.241 29.976 29.700 0.058 0.000 0.955 132 E HN 0.249 nan 8.360 nan 0.000 0.459 133 T N 1.955 116.500 114.554 -0.015 0.000 2.841 133 T HA 0.590 4.940 4.350 0.000 0.000 0.285 133 T C -0.945 173.746 174.700 -0.016 0.000 0.991 133 T CA -0.962 61.126 62.100 -0.019 0.000 0.966 133 T CB 1.591 70.441 68.868 -0.030 0.000 0.962 133 T HN 0.417 nan 8.240 nan 0.000 0.438 134 K N 1.623 122.014 120.400 -0.016 0.000 2.527 134 K HA 0.504 4.824 4.320 0.000 0.000 0.260 134 K C -0.821 175.770 176.600 -0.015 0.000 0.937 134 K CA -0.824 55.453 56.287 -0.016 0.000 0.826 134 K CB 1.687 34.174 32.500 -0.023 0.000 1.359 134 K HN 0.451 nan 8.250 nan 0.000 0.434 135 R N 3.969 124.462 120.500 -0.012 0.000 2.446 135 R HA 0.151 4.491 4.340 0.000 0.000 0.314 135 R C -2.084 174.208 176.300 -0.014 0.000 1.003 135 R CA -1.394 54.700 56.100 -0.009 0.000 1.018 135 R CB -0.160 30.136 30.300 -0.007 0.000 0.945 135 R HN 0.564 nan 8.270 nan 0.000 0.419 136 P HA -0.030 nan 4.420 nan 0.000 0.264 136 P C -0.590 176.691 177.300 -0.031 0.000 1.183 136 P CA 0.340 63.434 63.100 -0.009 0.000 0.763 136 P CB 0.624 32.318 31.700 -0.010 0.000 0.807 137 E N 1.967 122.146 120.200 -0.035 0.000 2.199 137 E HA 0.540 4.890 4.350 0.000 0.000 0.269 137 E C -1.030 175.480 176.600 -0.150 0.000 0.899 137 E CA -0.732 55.589 56.400 -0.133 0.000 0.772 137 E CB 0.938 30.559 29.700 -0.130 0.000 1.155 137 E HN 0.365 nan 8.360 nan 0.000 0.408 138 L N 4.376 125.416 121.223 -0.305 0.000 2.381 138 L HA 0.481 4.821 4.340 0.000 0.000 0.274 138 L C -1.341 175.308 176.870 -0.369 0.000 0.988 138 L CA -0.860 53.856 54.840 -0.206 0.000 0.824 138 L CB 1.081 43.056 42.059 -0.140 0.000 1.263 138 L HN 0.599 nan 8.230 nan 0.000 0.410 139 Y N 1.843 122.151 120.300 0.014 0.000 2.409 139 Y HA 0.569 5.119 4.550 0.000 0.000 0.343 139 Y C -0.065 175.819 175.900 -0.026 0.000 0.973 139 Y CA -0.697 57.399 58.100 -0.008 0.000 1.064 139 Y CB 2.192 40.663 38.460 0.019 0.000 1.207 139 Y HN 0.440 nan 8.280 nan 0.000 0.452 140 R N 3.099 123.662 120.500 0.105 0.000 2.437 140 R HA 0.673 5.013 4.340 0.000 0.000 0.310 140 R C -1.889 174.414 176.300 0.004 0.000 0.955 140 R CA -0.715 55.395 56.100 0.016 0.000 0.851 140 R CB 0.746 31.023 30.300 -0.039 0.000 1.161 140 R HN 0.690 nan 8.270 nan 0.000 0.446 141 I N 3.539 124.095 120.570 -0.024 0.000 2.389 141 I HA 0.231 4.401 4.170 0.000 0.000 0.288 141 I C 0.637 176.712 176.117 -0.069 0.000 0.999 141 I CA -0.356 60.921 61.300 -0.038 0.000 1.129 141 I CB 1.988 39.984 38.000 -0.006 0.000 1.288 141 I HN 0.631 nan 8.210 nan 0.000 0.444 142 T N 1.577 116.056 114.554 -0.126 0.000 2.862 142 T HA 0.261 4.611 4.350 0.000 0.000 0.276 142 T C 1.260 175.852 174.700 -0.180 0.000 0.974 142 T CA -0.256 61.724 62.100 -0.200 0.000 0.966 142 T CB 0.479 69.103 68.868 -0.407 0.000 1.072 142 T HN 0.597 nan 8.240 nan 0.000 0.538 143 Y N 0.365 120.650 120.300 -0.024 0.000 2.256 143 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 143 Y C 1.696 177.549 175.900 -0.078 0.000 1.155 143 Y CA 1.285 59.402 58.100 0.029 0.000 1.203 143 Y CB -1.080 37.443 38.460 0.104 0.000 0.980 143 Y HN 0.718 nan 8.280 nan 0.000 0.530 144 D N -0.719 119.325 120.400 -0.593 0.000 2.340 144 D HA 0.207 4.847 4.640 0.000 0.000 0.220 144 D C 1.730 177.805 176.300 -0.375 0.000 1.039 144 D CA 0.597 54.126 54.000 -0.786 0.000 0.866 144 D CB 0.166 40.234 40.800 -1.220 0.000 0.913 144 D HN 0.526 nan 8.370 nan 0.000 0.523 145 G N -0.719 107.945 108.800 -0.227 0.000 2.175 145 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 145 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 145 G C 0.334 175.152 174.900 -0.136 0.000 0.982 145 G CA 0.080 45.107 45.100 -0.122 0.000 0.641 145 G HN 0.381 nan 8.290 nan 0.000 0.527 146 S N 0.338 115.917 115.700 -0.203 0.000 2.576 146 S HA 0.623 5.093 4.470 0.000 0.000 0.276 146 S C 0.120 174.651 174.600 -0.115 0.000 1.339 146 S CA 0.101 58.203 58.200 -0.164 0.000 1.039 146 S CB 1.542 64.617 63.200 -0.208 0.000 0.902 146 S HN 0.574 nan 8.310 nan 0.000 0.516 147 I N 1.818 122.343 120.570 -0.075 0.000 2.569 147 I HA 0.673 4.843 4.170 0.000 0.000 0.290 147 I C -0.930 175.184 176.117 -0.005 0.000 1.088 147 I CA -0.508 60.774 61.300 -0.030 0.000 1.047 147 I CB 1.367 39.354 38.000 -0.022 0.000 1.237 147 I HN 0.736 nan 8.210 nan 0.000 0.421 148 A N 5.831 128.663 122.820 0.021 0.000 2.539 148 A HA 0.704 5.024 4.320 0.000 0.000 0.296 148 A C -1.577 176.027 177.584 0.032 0.000 1.073 148 A CA -0.600 51.442 52.037 0.008 0.000 0.700 148 A CB 1.623 20.591 19.000 -0.053 0.000 1.296 148 A HN 0.657 nan 8.150 nan 0.000 0.405 149 D N 1.545 121.922 120.400 -0.038 0.000 2.454 149 D HA 0.412 5.052 4.640 0.000 0.000 0.247 149 D C -0.535 175.618 176.300 -0.245 0.000 1.129 149 D CA -0.290 53.592 54.000 -0.197 0.000 0.877 149 D CB 1.175 41.732 40.800 -0.404 0.000 1.082 149 D HN 0.305 nan 8.370 nan 0.000 0.537 150 E N 2.412 122.455 120.200 -0.261 0.000 2.392 150 E HA 0.179 4.529 4.350 0.000 0.000 0.264 150 E C -1.520 174.883 176.600 -0.328 0.000 1.024 150 E CA -1.405 54.803 56.400 -0.321 0.000 0.903 150 E CB 1.286 30.748 29.700 -0.396 0.000 0.963 150 E HN 0.276 nan 8.360 nan 0.000 0.432 151 P HA 0.070 nan 4.420 nan 0.000 0.239 151 P C 0.017 177.164 177.300 -0.255 0.000 1.188 151 P CA 1.069 63.956 63.100 -0.355 0.000 0.794 151 P CB 0.444 31.863 31.700 -0.469 0.000 0.937 152 H N -1.754 117.164 119.070 -0.253 0.000 2.274 152 H HA 0.317 4.873 4.556 -0.000 0.000 0.271 152 H C 0.252 175.416 175.328 -0.273 0.000 0.945 152 H CA -0.131 55.717 56.048 -0.334 0.000 1.200 152 H CB 0.461 29.936 29.762 -0.479 0.000 1.456 152 H HN 0.044 nan 8.280 nan 0.000 0.536 153 F N -0.767 119.035 119.950 -0.247 0.000 2.668 153 F HA 0.657 5.184 4.527 0.000 0.000 0.309 153 F C -1.926 173.803 175.800 -0.119 0.000 1.117 153 F CA -1.282 56.603 58.000 -0.191 0.000 0.951 153 F CB 1.445 40.310 39.000 -0.225 0.000 1.323 153 F HN -0.303 nan 8.300 nan 0.000 0.451 154 V N 2.837 122.770 119.914 0.031 0.000 2.638 154 V HA 0.679 4.799 4.120 0.000 0.000 0.306 154 V C -0.900 175.253 176.094 0.099 0.000 1.052 154 V CA -0.728 61.552 62.300 -0.034 0.000 0.885 154 V CB 1.997 33.788 31.823 -0.053 0.000 0.999 154 V HN 0.816 nan 8.190 nan 0.000 0.424 155 V N 6.263 126.227 119.914 0.084 0.000 2.715 155 V HA 0.747 4.867 4.120 0.000 0.000 0.310 155 V C -0.212 175.908 176.094 0.043 0.000 1.054 155 V CA -0.543 61.816 62.300 0.099 0.000 0.928 155 V CB 1.764 33.673 31.823 0.144 0.000 1.007 155 V HN 0.951 nan 8.190 nan 0.000 0.437 156 M N 1.880 121.502 119.600 0.037 0.000 2.426 156 M HA 0.792 5.272 4.480 0.000 0.000 0.289 156 M C -0.364 175.953 176.300 0.027 0.000 1.168 156 M CA -0.322 54.991 55.300 0.022 0.000 0.933 156 M CB 2.120 34.715 32.600 -0.008 0.000 1.750 156 M HN 1.326 nan 8.290 nan 0.000 0.494 157 G N 0.747 109.571 108.800 0.040 0.000 3.039 157 G HA2 0.447 4.407 3.960 0.000 0.000 0.686 157 G HA3 0.447 4.407 3.960 0.000 0.000 0.686 157 G C 0.124 175.052 174.900 0.048 0.000 1.066 157 G CA 0.007 45.136 45.100 0.048 0.000 0.774 157 G HN 2.677 nan 8.290 nan 0.000 0.591 158 G N 0.678 109.508 108.800 0.050 0.000 2.569 158 G HA2 0.192 4.152 3.960 0.000 0.000 0.259 158 G HA3 0.192 4.152 3.960 0.000 0.000 0.259 158 G C 0.408 175.333 174.900 0.042 0.000 1.263 158 G CA 0.666 45.791 45.100 0.043 0.000 0.928 158 G HN 2.244 nan 8.290 nan 0.000 0.572 159 T N 1.066 115.642 114.554 0.037 0.000 2.727 159 T HA 0.463 4.813 4.350 0.000 0.000 0.295 159 T C 1.786 176.509 174.700 0.038 0.000 0.915 159 T CA 0.784 62.906 62.100 0.036 0.000 1.066 159 T CB 0.964 69.850 68.868 0.030 0.000 0.891 159 T HN 1.199 nan 8.240 nan 0.000 0.516 160 T N 0.842 115.422 114.554 0.043 0.000 2.937 160 T HA -0.040 4.310 4.350 0.000 0.000 0.260 160 T C 1.623 176.356 174.700 0.055 0.000 1.051 160 T CA 0.253 62.384 62.100 0.051 0.000 1.141 160 T CB -0.117 68.783 68.868 0.054 0.000 0.879 160 T HN 0.384 nan 8.240 nan 0.000 0.459 161 E N 2.785 123.013 120.200 0.046 0.000 2.082 161 E HA -0.120 4.230 4.350 0.000 0.000 0.215 161 E C -0.215 176.410 176.600 0.042 0.000 1.048 161 E CA 2.083 58.510 56.400 0.045 0.000 0.869 161 E CB -1.832 27.889 29.700 0.035 0.000 0.773 161 E HN 0.485 nan 8.360 nan 0.000 0.466 162 P HA -0.079 nan 4.420 nan 0.000 0.218 162 P C 1.483 178.794 177.300 0.018 0.000 1.149 162 P CA 1.264 64.377 63.100 0.022 0.000 0.817 162 P CB 0.024 31.735 31.700 0.017 0.000 0.785 163 I N -0.114 120.471 120.570 0.026 0.000 2.286 163 I HA -0.148 4.022 4.170 0.000 0.000 0.245 163 I C 2.578 178.709 176.117 0.024 0.000 1.104 163 I CA 1.322 62.634 61.300 0.020 0.000 1.397 163 I CB -0.736 37.284 38.000 0.033 0.000 1.072 163 I HN -0.095 nan 8.210 nan 0.000 0.417 164 A N 0.509 123.375 122.820 0.076 0.000 1.929 164 A HA -0.214 4.106 4.320 0.000 0.000 0.216 164 A C 2.081 179.727 177.584 0.102 0.000 1.176 164 A CA 1.821 53.958 52.037 0.167 0.000 0.628 164 A CB -0.946 18.180 19.000 0.211 0.000 0.816 164 A HN 0.491 nan 8.150 nan 0.000 0.444 165 N N -0.072 118.664 118.700 0.059 0.000 2.106 165 N HA -0.115 4.625 4.740 0.000 0.000 0.188 165 N C 1.956 177.458 175.510 -0.012 0.000 1.029 165 N CA 1.029 54.101 53.050 0.037 0.000 0.848 165 N CB -0.210 38.296 38.487 0.031 0.000 1.007 165 N HN 0.387 nan 8.380 nan 0.000 0.423 166 A N 1.117 123.917 122.820 -0.032 0.000 1.948 166 A HA -0.145 4.175 4.320 0.000 0.000 0.220 166 A C 2.130 179.642 177.584 -0.120 0.000 1.177 166 A CA 1.112 53.113 52.037 -0.059 0.000 0.636 166 A CB -0.696 18.274 19.000 -0.050 0.000 0.815 166 A HN 0.333 nan 8.150 nan 0.000 0.449 167 L N -0.927 120.161 121.223 -0.224 0.000 2.109 167 L HA -0.124 4.216 4.340 0.000 0.000 0.207 167 L C 2.334 178.950 176.870 -0.424 0.000 1.086 167 L CA 1.169 55.728 54.840 -0.469 0.000 0.760 167 L CB -0.383 41.073 42.059 -1.005 0.000 0.910 167 L HN 0.309 nan 8.230 nan 0.000 0.437 168 K N 0.091 120.359 120.400 -0.220 0.000 2.362 168 K HA -0.222 4.098 4.320 0.000 0.000 0.202 168 K C 1.421 178.034 176.600 0.021 0.000 1.045 168 K CA 1.379 57.678 56.287 0.021 0.000 0.936 168 K CB 0.037 32.608 32.500 0.119 0.000 0.747 168 K HN 0.476 nan 8.250 nan 0.000 0.467 169 E N -0.994 119.188 120.200 -0.030 0.000 2.357 169 E HA -0.036 4.314 4.350 0.000 0.000 0.202 169 E C 1.759 178.338 176.600 -0.035 0.000 0.855 169 E CA 0.489 56.880 56.400 -0.015 0.000 1.048 169 E CB 0.303 29.993 29.700 -0.016 0.000 1.037 169 E HN 0.165 nan 8.360 nan 0.000 0.499 170 S N 0.426 116.088 115.700 -0.063 0.000 2.507 170 S HA -0.131 4.339 4.470 0.000 0.000 0.235 170 S C 0.695 175.251 174.600 -0.074 0.000 0.988 170 S CA 0.009 58.166 58.200 -0.072 0.000 0.944 170 S CB -0.462 62.691 63.200 -0.078 0.000 0.762 170 S HN 0.299 nan 8.310 nan 0.000 0.526 171 Y N 3.460 123.639 120.300 -0.201 0.000 2.754 171 Y HA 0.393 4.943 4.550 -0.000 0.000 0.349 171 Y C 0.335 176.150 175.900 -0.141 0.000 1.179 171 Y CA -1.033 56.947 58.100 -0.200 0.000 1.538 171 Y CB -0.528 37.777 38.460 -0.258 0.000 1.200 171 Y HN 0.302 nan 8.280 nan 0.000 0.522 172 A N 6.984 129.439 122.820 -0.608 0.000 2.343 172 A HA 0.178 4.498 4.320 0.000 0.000 0.305 172 A C 1.451 178.480 177.584 -0.925 0.000 1.308 172 A CA -0.459 51.235 52.037 -0.571 0.000 0.949 172 A CB 0.014 18.835 19.000 -0.298 0.000 1.148 172 A HN 0.911 nan 8.150 nan 0.000 0.545 173 E N 2.150 121.833 120.200 -0.862 0.000 2.113 173 E HA -0.242 4.108 4.350 0.000 0.000 0.210 173 E C 0.267 176.664 176.600 -0.338 0.000 1.040 173 E CA 1.839 57.843 56.400 -0.659 0.000 0.847 173 E CB 0.140 29.693 29.700 -0.244 0.000 0.755 173 E HN 0.766 nan 8.360 nan 0.000 0.459 174 N N -0.420 118.146 118.700 -0.223 0.000 2.610 174 N HA 0.249 4.989 4.740 0.000 0.000 0.309 174 N C -0.973 174.494 175.510 -0.072 0.000 1.536 174 N CA 0.310 53.297 53.050 -0.104 0.000 0.954 174 N CB 0.559 39.005 38.487 -0.068 0.000 1.310 174 N HN 0.170 nan 8.380 nan 0.000 0.502 175 A N -0.188 122.581 122.820 -0.085 0.000 2.387 175 A HA 0.360 4.680 4.320 0.000 0.000 0.251 175 A C 0.767 178.406 177.584 0.092 0.000 1.113 175 A CA -0.163 51.853 52.037 -0.035 0.000 0.794 175 A CB -0.004 18.948 19.000 -0.080 0.000 1.069 175 A HN 0.404 nan 8.150 nan 0.000 0.506 176 S N -1.202 114.530 115.700 0.053 0.000 2.672 176 S HA 0.328 4.798 4.470 0.000 0.000 0.276 176 S C 1.123 175.731 174.600 0.014 0.000 1.207 176 S CA -0.143 58.114 58.200 0.096 0.000 1.002 176 S CB 0.682 63.898 63.200 0.026 0.000 0.998 176 S HN 1.156 nan 8.310 nan 0.000 0.542 177 L N 3.123 124.350 121.223 0.007 0.000 2.013 177 L HA -0.022 4.318 4.340 0.000 0.000 0.212 177 L C 2.692 179.410 176.870 -0.252 0.000 1.073 177 L CA 2.903 57.551 54.840 -0.320 0.000 0.753 177 L CB -1.485 40.536 42.059 -0.064 0.000 0.890 177 L HN 0.977 nan 8.230 nan 0.000 0.432 178 T N -2.336 112.148 114.554 -0.117 0.000 3.023 178 T HA -0.109 4.241 4.350 0.000 0.000 0.266 178 T C 1.389 176.033 174.700 -0.094 0.000 1.093 178 T CA 1.560 63.603 62.100 -0.094 0.000 1.129 178 T CB -0.331 68.505 68.868 -0.053 0.000 0.899 178 T HN 0.498 nan 8.240 nan 0.000 0.491 179 D N 0.884 121.229 120.400 -0.091 0.000 2.120 179 D HA 0.206 4.846 4.640 0.000 0.000 0.202 179 D C 2.443 178.680 176.300 -0.106 0.000 0.972 179 D CA 1.148 55.098 54.000 -0.083 0.000 0.837 179 D CB -0.278 40.483 40.800 -0.064 0.000 0.989 179 D HN 0.459 nan 8.370 nan 0.000 0.469 180 A N 0.406 123.139 122.820 -0.145 0.000 1.930 180 A HA -0.099 4.221 4.320 0.000 0.000 0.217 180 A C 2.054 179.547 177.584 -0.153 0.000 1.175 180 A CA 0.856 52.802 52.037 -0.152 0.000 0.627 180 A CB -0.719 18.156 19.000 -0.207 0.000 0.815 180 A HN 0.257 nan 8.150 nan 0.000 0.443 181 L N -0.302 120.811 121.223 -0.184 0.000 2.017 181 L HA -0.131 4.209 4.340 0.000 0.000 0.208 181 L C 2.462 179.280 176.870 -0.088 0.000 1.073 181 L CA 2.442 57.201 54.840 -0.134 0.000 0.745 181 L CB -0.448 41.532 42.059 -0.132 0.000 0.894 181 L HN 0.441 nan 8.230 nan 0.000 0.432 182 R N -0.297 120.154 120.500 -0.083 0.000 2.080 182 R HA -0.189 4.151 4.340 0.000 0.000 0.236 182 R C 2.178 178.442 176.300 -0.060 0.000 1.137 182 R CA 2.173 58.235 56.100 -0.063 0.000 0.943 182 R CB -0.414 29.850 30.300 -0.059 0.000 0.846 182 R HN 0.358 nan 8.270 nan 0.000 0.431 183 I N 1.029 121.558 120.570 -0.069 0.000 2.151 183 I HA -0.278 3.892 4.170 0.000 0.000 0.243 183 I C 2.386 178.466 176.117 -0.063 0.000 1.080 183 I CA 1.759 63.018 61.300 -0.068 0.000 1.339 183 I CB -1.681 36.275 38.000 -0.073 0.000 1.039 183 I HN 0.397 nan 8.210 nan 0.000 0.409 184 A N 0.742 123.526 122.820 -0.059 0.000 1.828 184 A HA -0.146 4.174 4.320 0.000 0.000 0.215 184 A C 2.492 180.054 177.584 -0.036 0.000 1.203 184 A CA 2.096 54.105 52.037 -0.047 0.000 0.614 184 A CB -1.189 17.785 19.000 -0.043 0.000 0.844 184 A HN 0.208 nan 8.150 nan 0.000 0.445 185 V N 0.227 120.121 119.914 -0.033 0.000 2.453 185 V HA -0.304 3.816 4.120 0.000 0.000 0.252 185 V C 2.988 179.069 176.094 -0.022 0.000 1.068 185 V CA 2.109 64.395 62.300 -0.023 0.000 1.070 185 V CB -1.450 30.360 31.823 -0.023 0.000 0.664 185 V HN 0.653 nan 8.190 nan 0.000 0.461 186 A N 0.138 122.939 122.820 -0.031 0.000 1.855 186 A HA -0.086 4.234 4.320 0.000 0.000 0.215 186 A C 2.454 180.020 177.584 -0.030 0.000 1.191 186 A CA 2.004 54.024 52.037 -0.030 0.000 0.613 186 A CB -0.931 18.048 19.000 -0.036 0.000 0.829 186 A HN 0.592 nan 8.150 nan 0.000 0.442 187 A N -0.866 121.930 122.820 -0.040 0.000 2.024 187 A HA -0.047 4.273 4.320 0.000 0.000 0.220 187 A C 2.176 179.746 177.584 -0.024 0.000 1.164 187 A CA 1.590 53.600 52.037 -0.045 0.000 0.643 187 A CB -0.542 18.412 19.000 -0.078 0.000 0.806 187 A HN 0.525 nan 8.150 nan 0.000 0.451 188 L N -0.954 120.260 121.223 -0.015 0.000 2.044 188 L HA -0.081 4.259 4.340 0.000 0.000 0.205 188 L C 2.645 179.516 176.870 0.002 0.000 1.075 188 L CA 1.259 56.099 54.840 -0.000 0.000 0.747 188 L CB -0.233 41.828 42.059 0.004 0.000 0.903 188 L HN 0.290 nan 8.230 nan 0.000 0.435 189 R N -0.672 119.826 120.500 -0.003 0.000 2.200 189 R HA -0.144 4.196 4.340 0.000 0.000 0.234 189 R C 2.189 178.489 176.300 -0.001 0.000 1.127 189 R CA 0.917 57.016 56.100 -0.002 0.000 0.989 189 R CB -0.431 29.866 30.300 -0.005 0.000 0.869 189 R HN 0.467 nan 8.270 nan 0.000 0.459 190 A N 0.715 123.533 122.820 -0.004 0.000 1.978 190 A HA -0.072 4.248 4.320 0.000 0.000 0.220 190 A C 1.582 179.169 177.584 0.004 0.000 1.170 190 A CA 1.543 53.578 52.037 -0.002 0.000 0.636 190 A CB -0.329 18.667 19.000 -0.007 0.000 0.810 190 A HN 0.373 nan 8.150 nan 0.000 0.448 191 G N -0.284 108.521 108.800 0.009 0.000 3.964 191 G HA2 0.465 4.425 3.960 0.000 0.000 0.289 191 G HA3 0.465 4.425 3.960 0.000 0.000 0.289 191 G C -0.165 174.743 174.900 0.014 0.000 1.176 191 G CA 0.677 45.786 45.100 0.014 0.000 1.553 191 G HN 0.689 nan 8.290 nan 0.000 0.588 204 G N 1.147 109.949 108.800 0.003 0.000 2.305 204 G HA2 -0.119 3.841 3.960 0.000 0.000 0.287 204 G HA3 -0.119 3.841 3.960 0.000 0.000 0.287 204 G C 0.030 174.930 174.900 0.000 0.000 1.036 204 G CA 0.292 45.393 45.100 0.002 0.000 0.887 204 G HN 0.673 nan 8.290 nan 0.000 0.505 205 V N -0.750 119.165 119.914 0.002 0.000 3.441 205 V HA 0.657 4.777 4.120 0.000 0.000 0.300 205 V C 1.902 177.998 176.094 0.002 0.000 1.062 205 V CA 0.087 62.387 62.300 0.001 0.000 1.064 205 V CB 1.092 32.915 31.823 0.001 0.000 1.197 205 V HN 1.114 nan 8.190 nan 0.000 0.451 206 A N 0.535 123.356 122.820 0.001 0.000 2.207 206 A HA 0.064 4.384 4.320 0.000 0.000 0.205 206 A C 1.267 178.855 177.584 0.007 0.000 1.310 206 A CA 1.095 53.134 52.037 0.003 0.000 0.926 206 A CB -0.668 18.333 19.000 0.002 0.000 0.778 206 A HN 0.672 nan 8.150 nan 0.000 0.497 207 S N -0.046 115.659 115.700 0.008 0.000 2.217 207 S HA 0.567 5.037 4.470 0.000 0.000 0.168 207 S C -0.398 174.211 174.600 0.015 0.000 1.526 207 S CA -0.571 57.635 58.200 0.011 0.000 1.150 207 S CB -1.082 62.123 63.200 0.008 0.000 1.158 207 S HN 0.553 nan 8.310 nan 0.000 0.473 208 L N -0.333 120.902 121.223 0.020 0.000 2.786 208 L HA 0.727 5.067 4.340 0.000 0.000 0.259 208 L C -0.759 176.133 176.870 0.036 0.000 1.099 208 L CA -0.984 53.873 54.840 0.027 0.000 0.995 208 L CB 0.709 42.783 42.059 0.025 0.000 1.580 208 L HN 0.150 nan 8.230 nan 0.000 0.373 209 E N 0.044 120.273 120.200 0.047 0.000 2.176 209 E HA 0.752 5.102 4.350 0.000 0.000 0.267 209 E C -1.906 174.735 176.600 0.069 0.000 0.893 209 E CA -0.659 55.779 56.400 0.063 0.000 0.761 209 E CB 2.219 31.967 29.700 0.080 0.000 1.133 209 E HN 0.504 nan 8.360 nan 0.000 0.409 210 V N 2.474 122.427 119.914 0.065 0.000 2.686 210 V HA 0.834 4.954 4.120 0.000 0.000 0.306 210 V C -0.769 175.355 176.094 0.050 0.000 1.065 210 V CA -0.475 61.859 62.300 0.057 0.000 0.894 210 V CB 1.573 33.407 31.823 0.019 0.000 1.004 210 V HN 0.812 nan 8.190 nan 0.000 0.424 211 A N 3.756 126.611 122.820 0.059 0.000 2.610 211 A HA 0.988 5.308 4.320 0.000 0.000 0.291 211 A C -1.186 176.376 177.584 -0.037 0.000 1.086 211 A CA -0.365 51.637 52.037 -0.058 0.000 0.677 211 A CB 2.218 21.135 19.000 -0.138 0.000 1.278 211 A HN 1.754 nan 8.150 nan 0.000 0.414 212 V N -1.604 118.192 119.914 -0.196 0.000 2.962 212 V HA 0.808 4.928 4.120 0.000 0.000 0.313 212 V C -1.115 174.924 176.094 -0.091 0.000 1.099 212 V CA -0.845 61.420 62.300 -0.059 0.000 0.971 212 V CB 1.671 33.511 31.823 0.027 0.000 1.028 212 V HN 0.771 nan 8.190 nan 0.000 0.430 213 L N 2.876 124.146 121.223 0.079 0.000 2.352 213 L HA 0.446 4.786 4.340 0.000 0.000 0.272 213 L C 0.107 177.041 176.870 0.106 0.000 1.109 213 L CA 0.367 55.296 54.840 0.148 0.000 0.952 213 L CB -0.028 42.173 42.059 0.237 0.000 1.314 213 L HN 0.860 nan 8.230 nan 0.000 0.427 214 D N 2.290 122.745 120.400 0.092 0.000 2.383 214 D HA 0.152 4.792 4.640 0.000 0.000 0.245 214 D C 1.299 177.652 176.300 0.089 0.000 1.263 214 D CA 0.262 54.311 54.000 0.082 0.000 0.936 214 D CB 1.164 42.013 40.800 0.081 0.000 1.053 214 D HN 0.528 nan 8.370 nan 0.000 0.507 215 A N 4.144 126.997 122.820 0.055 0.000 2.131 215 A HA -0.243 4.077 4.320 0.000 0.000 0.220 215 A C 1.956 179.628 177.584 0.146 0.000 1.158 215 A CA 1.201 53.289 52.037 0.086 0.000 0.665 215 A CB -0.433 18.580 19.000 0.021 0.000 0.795 215 A HN 0.598 nan 8.150 nan 0.000 0.460 216 N N -0.265 118.514 118.700 0.133 0.000 2.446 216 N HA -0.052 4.688 4.740 0.000 0.000 0.179 216 N C 0.648 176.332 175.510 0.290 0.000 1.054 216 N CA 0.138 53.310 53.050 0.203 0.000 0.905 216 N CB -0.103 38.456 38.487 0.120 0.000 0.973 216 N HN 0.241 nan 8.380 nan 0.000 0.448 217 R N 0.823 121.417 120.500 0.156 0.000 2.643 217 R HA 0.078 4.418 4.340 0.000 0.000 0.270 217 R C -1.569 174.637 176.300 -0.156 0.000 1.061 217 R CA -1.180 54.934 56.100 0.023 0.000 1.107 217 R CB -0.054 30.269 30.300 0.037 0.000 0.999 217 R HN 0.199 nan 8.270 nan 0.000 0.460 218 P HA -0.048 nan 4.420 nan 0.000 0.212 218 P C 0.954 178.062 177.300 -0.319 0.000 1.180 218 P CA 1.216 63.835 63.100 -0.801 0.000 0.902 218 P CB 0.311 31.664 31.700 -0.578 0.000 0.778 219 R N -1.463 118.932 120.500 -0.175 0.000 2.006 219 R HA 0.235 4.575 4.340 0.000 0.000 0.181 219 R C 0.633 176.913 176.300 -0.033 0.000 1.617 219 R CA -0.112 55.930 56.100 -0.097 0.000 1.276 219 R CB 0.294 30.532 30.300 -0.103 0.000 1.107 219 R HN -0.152 nan 8.270 nan 0.000 0.474 220 R N 1.598 122.084 120.500 -0.022 0.000 2.351 220 R HA 0.135 4.475 4.340 0.000 0.000 0.321 220 R C -0.261 176.106 176.300 0.110 0.000 1.182 220 R CA 0.123 56.245 56.100 0.036 0.000 1.011 220 R CB 1.060 31.374 30.300 0.024 0.000 1.048 220 R HN 0.374 nan 8.270 nan 0.000 0.490 221 A N 3.961 126.876 122.820 0.159 0.000 2.281 221 A HA 0.020 4.340 4.320 0.000 0.000 0.231 221 A C -0.089 177.648 177.584 0.256 0.000 1.317 221 A CA 0.064 52.212 52.037 0.186 0.000 0.959 221 A CB -0.304 18.814 19.000 0.196 0.000 0.900 221 A HN 0.553 nan 8.150 nan 0.000 0.497 222 F N -0.153 119.860 119.950 0.106 0.000 2.492 222 F HA 0.698 5.225 4.527 0.000 0.000 0.327 222 F C 0.315 176.178 175.800 0.106 0.000 1.079 222 F CA -0.899 57.179 58.000 0.130 0.000 0.967 222 F CB 1.200 40.273 39.000 0.122 0.000 1.169 222 F HN 0.131 nan 8.300 nan 0.000 0.472 223 R N 4.822 125.125 120.500 -0.328 0.000 2.560 223 R HA 0.314 4.654 4.340 0.000 0.000 0.267 223 R C -1.440 174.707 176.300 -0.255 0.000 1.150 223 R CA -0.749 55.273 56.100 -0.130 0.000 0.997 223 R CB 1.595 31.874 30.300 -0.035 0.000 1.250 223 R HN 0.801 nan 8.270 nan 0.000 0.433 224 R N 3.447 123.917 120.500 -0.049 0.000 2.441 224 R HA 0.333 4.673 4.340 0.000 0.000 0.284 224 R C -0.129 176.170 176.300 -0.001 0.000 1.070 224 R CA -0.546 55.550 56.100 -0.006 0.000 1.047 224 R CB 0.733 31.100 30.300 0.111 0.000 1.016 224 R HN 0.300 nan 8.270 nan 0.000 0.477 225 I N 1.689 122.256 120.570 -0.004 0.000 2.297 225 I HA 0.040 4.210 4.170 0.000 0.000 0.291 225 I C 1.214 177.341 176.117 0.017 0.000 1.033 225 I CA 0.270 61.572 61.300 0.002 0.000 1.253 225 I CB 1.523 39.515 38.000 -0.013 0.000 1.396 225 I HN 0.615 nan 8.210 nan 0.000 0.476 226 T N 3.716 118.283 114.554 0.020 0.000 3.141 226 T HA 0.177 4.527 4.350 0.000 0.000 0.391 226 T C 1.425 176.136 174.700 0.017 0.000 1.170 226 T CA 0.620 62.735 62.100 0.024 0.000 1.054 226 T CB 0.284 69.167 68.868 0.026 0.000 1.487 226 T HN 0.727 nan 8.240 nan 0.000 0.530 227 G N 0.040 108.850 108.800 0.016 0.000 2.473 227 G HA2 -0.081 3.879 3.960 0.000 0.000 0.212 227 G HA3 -0.081 3.879 3.960 0.000 0.000 0.212 227 G C 2.020 176.924 174.900 0.007 0.000 1.211 227 G CA 1.037 46.143 45.100 0.011 0.000 0.813 227 G HN 0.778 nan 8.290 nan 0.000 0.541 228 S N 1.542 117.247 115.700 0.007 0.000 2.356 228 S HA 0.076 4.546 4.470 0.000 0.000 0.223 228 S C 2.641 177.243 174.600 0.003 0.000 1.032 228 S CA 1.750 59.952 58.200 0.005 0.000 1.005 228 S CB -0.721 62.482 63.200 0.006 0.000 0.867 228 S HN 0.626 nan 8.310 nan 0.000 0.449 229 A N 1.892 124.715 122.820 0.004 0.000 1.978 229 A HA 0.063 4.383 4.320 0.000 0.000 0.220 229 A C 2.299 179.881 177.584 -0.004 0.000 1.170 229 A CA 1.496 53.534 52.037 0.002 0.000 0.636 229 A CB -0.920 18.083 19.000 0.005 0.000 0.810 229 A HN 0.635 nan 8.150 nan 0.000 0.448 230 L N -0.911 120.310 121.223 -0.004 0.000 2.017 230 L HA -0.243 4.097 4.340 0.000 0.000 0.208 230 L C 2.606 179.469 176.870 -0.012 0.000 1.073 230 L CA 1.907 56.741 54.840 -0.009 0.000 0.745 230 L CB -0.419 41.637 42.059 -0.004 0.000 0.894 230 L HN 0.346 nan 8.230 nan 0.000 0.432 231 Q N 0.254 120.050 119.800 -0.008 0.000 2.118 231 Q HA -0.279 4.061 4.340 0.000 0.000 0.211 231 Q C 2.171 178.163 176.000 -0.012 0.000 0.998 231 Q CA 2.012 57.810 55.803 -0.009 0.000 0.872 231 Q CB -0.697 28.038 28.738 -0.005 0.000 0.925 231 Q HN 0.732 nan 8.270 nan 0.000 0.414 232 A N -0.577 122.237 122.820 -0.011 0.000 2.259 232 A HA -0.042 4.278 4.320 0.000 0.000 0.212 232 A C 1.600 179.173 177.584 -0.018 0.000 1.178 232 A CA 0.840 52.870 52.037 -0.012 0.000 0.734 232 A CB -0.102 18.893 19.000 -0.008 0.000 0.774 232 A HN 0.263 nan 8.150 nan 0.000 0.481 233 L N -2.346 118.863 121.223 -0.024 0.000 2.902 233 L HA 0.343 4.683 4.340 0.000 0.000 0.254 233 L C 0.471 177.318 176.870 -0.038 0.000 1.115 233 L CA 0.038 54.857 54.840 -0.035 0.000 0.947 233 L CB -0.007 42.024 42.059 -0.046 0.000 1.369 233 L HN 0.331 nan 8.230 nan 0.000 0.538 234 L N 0.378 121.583 121.223 -0.030 0.000 2.506 234 L HA 0.113 4.453 4.340 0.000 0.000 0.281 234 L C 0.216 177.069 176.870 -0.028 0.000 1.228 234 L CA 0.317 55.139 54.840 -0.028 0.000 0.850 234 L CB 0.838 42.885 42.059 -0.020 0.000 1.110 234 L HN -0.131 nan 8.230 nan 0.000 0.496 235 V N 4.535 124.432 119.914 -0.029 0.000 2.498 235 V HA 0.189 4.309 4.120 0.000 0.000 0.279 235 V C -0.157 175.925 176.094 -0.021 0.000 1.048 235 V CA -0.556 61.727 62.300 -0.027 0.000 0.967 235 V CB 1.229 33.033 31.823 -0.032 0.000 0.988 235 V HN 0.904 nan 8.190 nan 0.000 0.473 236 D N 4.235 124.623 120.400 -0.019 0.000 2.417 236 D HA 0.303 4.943 4.640 0.000 0.000 0.250 236 D C 0.228 176.519 176.300 -0.015 0.000 1.166 236 D CA 0.421 54.411 54.000 -0.015 0.000 0.881 236 D CB 0.863 41.654 40.800 -0.015 0.000 1.164 236 D HN 0.857 nan 8.370 nan 0.000 0.467 237 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481