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_O 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 0.000 174.608 174.600 0.014 0.000 1.055 8 S CA 0.000 58.206 58.200 0.010 0.000 1.107 8 S CB 0.000 63.206 63.200 0.011 0.000 0.593 9 P HA -0.231 nan 4.420 nan 0.000 0.220 9 P C 1.489 178.807 177.300 0.031 0.000 1.155 9 P CA 1.674 64.786 63.100 0.020 0.000 0.880 9 P CB 0.195 31.908 31.700 0.021 0.000 0.790 10 E N -0.847 119.372 120.200 0.031 0.000 2.047 10 E HA -0.215 4.137 4.350 0.003 0.000 0.191 10 E C 2.198 178.824 176.600 0.043 0.000 0.987 10 E CA 0.859 57.283 56.400 0.040 0.000 0.799 10 E CB -0.230 29.489 29.700 0.033 0.000 0.752 10 E HN 0.256 nan 8.360 nan 0.000 0.449 11 Q N -0.355 119.464 119.800 0.032 0.000 2.167 11 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 11 Q C 2.019 178.035 176.000 0.027 0.000 0.970 11 Q CA 0.992 56.812 55.803 0.030 0.000 0.855 11 Q CB -0.026 28.724 28.738 0.020 0.000 0.911 11 Q HN 0.286 nan 8.270 nan 0.000 0.438 12 A N 0.711 123.543 122.820 0.020 0.000 1.883 12 A HA -0.212 4.110 4.320 0.003 0.000 0.217 12 A C 1.986 179.574 177.584 0.006 0.000 1.186 12 A CA 1.445 53.484 52.037 0.004 0.000 0.624 12 A CB -0.461 18.537 19.000 -0.003 0.000 0.822 12 A HN 0.322 nan 8.150 nan 0.000 0.444 13 M N -1.076 118.550 119.600 0.044 0.000 2.202 13 M HA -0.124 4.358 4.480 0.003 0.000 0.262 13 M C 2.160 178.551 176.300 0.151 0.000 1.063 13 M CA 1.533 56.897 55.300 0.107 0.000 1.097 13 M CB -1.113 31.594 32.600 0.178 0.000 1.382 13 M HN 0.490 nan 8.290 nan 0.000 0.413 14 R N 0.255 120.819 120.500 0.106 0.000 2.119 14 R HA -0.069 4.273 4.340 0.003 0.000 0.222 14 R C 2.043 178.392 176.300 0.083 0.000 1.088 14 R CA 0.870 57.036 56.100 0.110 0.000 0.984 14 R CB 0.179 30.524 30.300 0.075 0.000 0.884 14 R HN 0.415 nan 8.270 nan 0.000 0.447 15 E N 0.008 120.232 120.200 0.039 0.000 2.106 15 E HA -0.167 4.185 4.350 0.003 0.000 0.192 15 E C 2.001 178.592 176.600 -0.015 0.000 0.984 15 E CA 0.748 57.153 56.400 0.009 0.000 0.806 15 E CB 0.089 29.783 29.700 -0.009 0.000 0.750 15 E HN 0.266 nan 8.360 nan 0.000 0.458 16 R N 0.703 121.170 120.500 -0.056 0.000 2.070 16 R HA -0.060 4.282 4.340 0.003 0.000 0.233 16 R C 2.490 178.784 176.300 -0.009 0.000 1.137 16 R CA 0.920 56.916 56.100 -0.172 0.000 0.945 16 R CB -0.992 28.983 30.300 -0.542 0.000 0.845 16 R HN 0.036 nan 8.270 nan 0.000 0.430 17 S N 1.189 117.042 115.700 0.256 0.000 2.359 17 S HA -0.164 4.308 4.470 0.003 0.000 0.223 17 S C 1.805 176.461 174.600 0.093 0.000 1.039 17 S CA 1.207 59.675 58.200 0.447 0.000 1.042 17 S CB -0.151 63.340 63.200 0.486 0.000 0.915 17 S HN 0.307 nan 8.310 nan 0.000 0.439 18 E N 0.936 121.177 120.200 0.068 0.000 2.035 18 E HA -0.197 4.155 4.350 0.003 0.000 0.204 18 E C 2.162 178.732 176.600 -0.051 0.000 1.025 18 E CA 1.185 57.591 56.400 0.009 0.000 0.835 18 E CB -0.656 29.055 29.700 0.018 0.000 0.764 18 E HN 0.429 nan 8.360 nan 0.000 0.457 19 L N 0.413 121.604 121.223 -0.053 0.000 1.997 19 L HA -0.293 4.049 4.340 0.003 0.000 0.216 19 L C 2.408 179.211 176.870 -0.112 0.000 1.074 19 L CA 2.186 56.985 54.840 -0.067 0.000 0.763 19 L CB -0.354 41.669 42.059 -0.060 0.000 0.890 19 L HN 0.130 nan 8.230 nan 0.000 0.434 20 A N -0.534 122.174 122.820 -0.186 0.000 1.858 20 A HA -0.243 4.079 4.320 0.003 0.000 0.216 20 A C 2.431 179.780 177.584 -0.392 0.000 1.190 20 A CA 1.680 53.528 52.037 -0.316 0.000 0.617 20 A CB -0.728 17.967 19.000 -0.509 0.000 0.827 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 R N -0.010 120.209 120.500 -0.469 0.000 2.105 21 R HA -0.126 4.216 4.340 0.003 0.000 0.239 21 R C 2.058 178.299 176.300 -0.098 0.000 1.135 21 R CA 1.832 57.775 56.100 -0.262 0.000 0.967 21 R CB -0.306 29.933 30.300 -0.102 0.000 0.861 21 R HN 0.587 nan 8.270 nan 0.000 0.442 22 K N -1.154 119.197 120.400 -0.081 0.000 2.025 22 K HA -0.073 4.249 4.320 0.003 0.000 0.207 22 K C 2.062 178.644 176.600 -0.030 0.000 1.049 22 K CA 1.340 57.604 56.287 -0.038 0.000 0.933 22 K CB -0.404 32.078 32.500 -0.030 0.000 0.714 22 K HN 0.287 nan 8.250 nan 0.000 0.438 23 G N 1.936 110.710 108.800 -0.044 0.000 2.469 23 G HA2 -0.244 3.718 3.960 0.003 0.000 0.219 23 G HA3 -0.244 3.718 3.960 0.003 0.000 0.219 23 G C 1.428 176.330 174.900 0.002 0.000 1.150 23 G CA 0.865 45.952 45.100 -0.021 0.000 0.763 23 G HN 0.118 nan 8.290 nan 0.000 0.561 24 I N 1.709 122.274 120.570 -0.008 0.000 2.226 24 I HA -0.155 4.017 4.170 0.003 0.000 0.245 24 I C 3.261 179.397 176.117 0.032 0.000 1.100 24 I CA 1.353 62.670 61.300 0.029 0.000 1.374 24 I CB -1.455 36.570 38.000 0.041 0.000 1.057 24 I HN 0.266 nan 8.210 nan 0.000 0.413 25 A N 2.429 125.260 122.820 0.019 0.000 1.865 25 A HA -0.226 4.096 4.320 0.003 0.000 0.217 25 A C 2.417 180.015 177.584 0.023 0.000 1.191 25 A CA 2.053 54.104 52.037 0.022 0.000 0.623 25 A CB -0.796 18.214 19.000 0.016 0.000 0.826 25 A HN 0.575 nan 8.150 nan 0.000 0.444 26 R N -0.311 120.200 120.500 0.019 0.000 2.285 26 R HA 0.283 4.625 4.340 0.003 0.000 0.213 26 R C 0.935 177.253 176.300 0.031 0.000 1.068 26 R CA 0.670 56.782 56.100 0.020 0.000 1.004 26 R CB -0.650 29.658 30.300 0.013 0.000 0.873 26 R HN 0.384 nan 8.270 nan 0.000 0.467 27 A N 1.933 124.778 122.820 0.042 0.000 2.313 27 A HA 0.271 4.593 4.320 0.003 0.000 0.261 27 A C -0.192 177.424 177.584 0.054 0.000 1.090 27 A CA -0.688 51.386 52.037 0.061 0.000 0.807 27 A CB 0.499 19.550 19.000 0.086 0.000 1.055 27 A HN 0.285 nan 8.150 nan 0.000 0.492 28 K N 0.279 120.716 120.400 0.062 0.000 2.233 28 K HA 0.364 4.686 4.320 0.003 0.000 0.239 28 K C -0.209 176.415 176.600 0.041 0.000 1.064 28 K CA -0.133 56.183 56.287 0.048 0.000 0.884 28 K CB 0.139 32.670 32.500 0.052 0.000 1.166 28 K HN 0.498 nan 8.250 nan 0.000 0.512 29 S N 0.216 115.936 115.700 0.032 0.000 2.509 29 S HA 0.442 4.914 4.470 0.003 0.000 0.297 29 S C -0.766 173.848 174.600 0.023 0.000 1.118 29 S CA -0.886 57.329 58.200 0.026 0.000 1.074 29 S CB 1.501 64.715 63.200 0.023 0.000 1.038 29 S HN 0.301 nan 8.310 nan 0.000 0.498 30 V N 2.925 122.850 119.914 0.019 0.000 2.709 30 V HA 0.641 4.763 4.120 0.003 0.000 0.308 30 V C -0.781 175.341 176.094 0.046 0.000 1.062 30 V CA -0.617 61.697 62.300 0.023 0.000 0.901 30 V CB 1.970 33.781 31.823 -0.020 0.000 1.003 30 V HN 0.644 nan 8.190 nan 0.000 0.425 31 V N 2.699 122.657 119.914 0.072 0.000 2.789 31 V HA 0.932 5.054 4.120 0.003 0.000 0.311 31 V C -0.101 176.066 176.094 0.122 0.000 1.073 31 V CA -0.392 61.959 62.300 0.086 0.000 0.921 31 V CB 2.099 33.953 31.823 0.051 0.000 1.009 31 V HN 1.095 nan 8.190 nan 0.000 0.426 32 A N 4.763 127.655 122.820 0.120 0.000 2.401 32 A HA 1.055 5.377 4.320 0.003 0.000 0.310 32 A C -1.374 176.247 177.584 0.061 0.000 1.075 32 A CA -0.525 51.537 52.037 0.041 0.000 0.746 32 A CB 1.701 20.733 19.000 0.053 0.000 1.277 32 A HN 1.253 nan 8.150 nan 0.000 0.425 33 L N -1.319 119.918 121.223 0.022 0.000 2.540 33 L HA 0.925 5.267 4.340 0.003 0.000 0.256 33 L C -0.166 176.815 176.870 0.186 0.000 1.001 33 L CA -0.837 54.107 54.840 0.173 0.000 0.843 33 L CB 1.216 43.447 42.059 0.286 0.000 1.436 33 L HN 1.013 nan 8.230 nan 0.000 0.410 34 A N 1.107 124.113 122.820 0.310 0.000 2.331 34 A HA 0.750 5.072 4.320 0.003 0.000 0.283 34 A C -0.871 176.910 177.584 0.329 0.000 1.142 34 A CA -0.061 52.144 52.037 0.280 0.000 0.812 34 A CB 0.005 19.157 19.000 0.252 0.000 1.074 34 A HN 1.209 nan 8.150 nan 0.000 0.497 35 Y N -0.914 119.407 120.300 0.034 0.000 2.677 35 Y HA 0.614 5.165 4.550 0.003 0.000 0.334 35 Y C 0.975 176.862 175.900 -0.021 0.000 1.154 35 Y CA -0.467 57.617 58.100 -0.028 0.000 1.070 35 Y CB 0.841 39.272 38.460 -0.049 0.000 1.294 35 Y HN 0.749 nan 8.280 nan 0.000 0.475 36 A N 1.274 123.889 122.820 -0.343 0.000 1.896 36 A HA -0.189 4.133 4.320 0.003 0.000 0.220 36 A C 1.975 179.199 177.584 -0.600 0.000 1.206 36 A CA 2.838 54.659 52.037 -0.360 0.000 0.647 36 A CB -1.821 17.094 19.000 -0.141 0.000 0.828 36 A HN 1.343 nan 8.150 nan 0.000 0.455 37 G N -2.827 105.268 108.800 -1.176 0.000 2.650 37 G HA2 0.382 4.344 3.960 0.003 0.000 0.214 37 G HA3 0.382 4.344 3.960 0.003 0.000 0.214 37 G C 0.933 175.488 174.900 -0.575 0.000 1.136 37 G CA 1.108 45.777 45.100 -0.719 0.000 0.789 37 G HN 1.571 nan 8.290 nan 0.000 0.536 38 G N -1.517 106.799 108.800 -0.807 0.000 1.884 38 G HA2 0.163 4.124 3.960 0.003 0.000 0.053 38 G HA3 0.163 4.124 3.960 0.003 0.000 0.053 38 G C -1.203 173.673 174.900 -0.040 0.000 0.780 38 G CA 0.112 45.070 45.100 -0.236 0.000 1.118 38 G HN 0.664 nan 8.290 nan 0.000 0.344 39 V N 1.077 121.080 119.914 0.148 0.000 2.709 39 V HA 0.733 4.855 4.120 0.003 0.000 0.308 39 V C -0.958 175.118 176.094 -0.030 0.000 1.062 39 V CA -0.535 61.800 62.300 0.058 0.000 0.901 39 V CB 1.751 33.482 31.823 -0.154 0.000 1.003 39 V HN 0.856 nan 8.190 nan 0.000 0.425 40 L N 4.637 125.766 121.223 -0.157 0.000 2.296 40 L HA 0.715 5.057 4.340 0.003 0.000 0.286 40 L C -1.364 175.305 176.870 -0.335 0.000 1.023 40 L CA 0.180 54.871 54.840 -0.249 0.000 0.812 40 L CB 1.114 43.002 42.059 -0.284 0.000 1.223 40 L HN 0.476 nan 8.230 nan 0.000 0.421 41 F N 5.061 125.027 119.950 0.027 0.000 2.402 41 F HA 0.625 5.154 4.527 0.003 0.000 0.355 41 F C -0.296 175.511 175.800 0.012 0.000 1.123 41 F CA -0.667 57.358 58.000 0.041 0.000 1.021 41 F CB 1.801 40.854 39.000 0.087 0.000 1.160 41 F HN 0.087 nan 8.300 nan 0.000 0.451 42 V N 3.021 123.044 119.914 0.183 0.000 2.577 42 V HA 0.887 5.009 4.120 0.003 0.000 0.303 42 V C -0.721 175.426 176.094 0.089 0.000 1.042 42 V CA -0.783 61.575 62.300 0.098 0.000 0.872 42 V CB 1.685 33.529 31.823 0.035 0.000 0.998 42 V HN 0.868 nan 8.190 nan 0.000 0.423 43 A N 3.748 126.611 122.820 0.072 0.000 2.520 43 A HA 0.769 5.091 4.320 0.003 0.000 0.298 43 A C -0.521 177.090 177.584 0.045 0.000 1.051 43 A CA -0.774 51.295 52.037 0.053 0.000 0.690 43 A CB 1.346 20.374 19.000 0.048 0.000 1.281 43 A HN 0.953 nan 8.150 nan 0.000 0.402 44 E N 1.301 121.523 120.200 0.036 0.000 2.265 44 E HA 0.378 4.730 4.350 0.003 0.000 0.272 44 E C -0.582 176.041 176.600 0.040 0.000 1.067 44 E CA -0.296 56.123 56.400 0.032 0.000 0.900 44 E CB 0.543 30.258 29.700 0.024 0.000 1.017 44 E HN 0.415 nan 8.360 nan 0.000 0.431 45 N N 4.468 123.190 118.700 0.038 0.000 2.594 45 N HA 0.177 4.919 4.740 0.003 0.000 0.280 45 N C -2.224 173.301 175.510 0.024 0.000 1.156 45 N CA -2.031 51.043 53.050 0.040 0.000 0.831 45 N CB 1.559 40.081 38.487 0.058 0.000 1.379 45 N HN 0.200 nan 8.380 nan 0.000 0.536 46 P HA -0.059 nan 4.420 nan 0.000 0.218 46 P C 0.441 177.739 177.300 -0.003 0.000 1.149 46 P CA 0.574 63.677 63.100 0.005 0.000 0.817 46 P CB 0.231 31.932 31.700 0.001 0.000 0.785 47 S N -0.161 115.531 115.700 -0.013 0.000 2.568 47 S HA 0.039 4.511 4.470 0.003 0.000 0.282 47 S C 1.539 176.130 174.600 -0.014 0.000 1.338 47 S CA -0.412 57.770 58.200 -0.030 0.000 1.045 47 S CB 0.499 63.655 63.200 -0.073 0.000 0.873 47 S HN 0.104 nan 8.310 nan 0.000 0.516 48 R N 1.805 122.295 120.500 -0.017 0.000 2.140 48 R HA 0.104 4.446 4.340 0.003 0.000 0.213 48 R C 1.779 178.082 176.300 0.005 0.000 1.059 48 R CA 1.133 57.232 56.100 -0.001 0.000 1.000 48 R CB -0.327 29.971 30.300 -0.004 0.000 0.910 48 R HN 0.597 nan 8.270 nan 0.000 0.455 49 S N 0.932 116.622 115.700 -0.016 0.000 2.731 49 S HA 0.233 4.705 4.470 0.003 0.000 0.244 49 S C 0.798 175.387 174.600 -0.019 0.000 1.084 49 S CA -0.533 57.663 58.200 -0.008 0.000 0.877 49 S CB 0.011 63.198 63.200 -0.021 0.000 0.798 49 S HN 0.049 nan 8.310 nan 0.000 0.496 50 L N 3.158 124.312 121.223 -0.114 0.000 2.462 50 L HA 0.298 4.640 4.340 0.003 0.000 0.283 50 L C -0.245 176.617 176.870 -0.012 0.000 1.166 50 L CA -0.083 54.598 54.840 -0.265 0.000 0.964 50 L CB -0.424 41.259 42.059 -0.627 0.000 1.294 50 L HN 0.287 nan 8.230 nan 0.000 0.449 51 Q N 2.304 122.222 119.800 0.197 0.000 2.259 51 Q HA 0.232 4.574 4.340 0.003 0.000 0.246 51 Q C 0.295 176.561 176.000 0.443 0.000 0.920 51 Q CA -0.353 55.609 55.803 0.265 0.000 0.895 51 Q CB 1.701 30.574 28.738 0.226 0.000 1.220 51 Q HN 0.401 nan 8.270 nan 0.000 0.439 52 K N 1.053 121.632 120.400 0.297 0.000 2.358 52 K HA 0.295 4.617 4.320 0.003 0.000 0.200 52 K C -0.227 176.408 176.600 0.058 0.000 1.030 52 K CA 0.235 56.627 56.287 0.174 0.000 1.097 52 K CB 0.704 33.226 32.500 0.037 0.000 0.862 52 K HN 0.429 nan 8.250 nan 0.000 0.534 53 I N 0.382 121.031 120.570 0.132 0.000 2.533 53 I HA 0.203 4.375 4.170 0.003 0.000 0.290 53 I C -0.725 175.496 176.117 0.174 0.000 1.056 53 I CA -0.637 60.701 61.300 0.064 0.000 1.057 53 I CB 2.245 40.248 38.000 0.005 0.000 1.240 53 I HN -0.140 nan 8.210 nan 0.000 0.423 54 S N 4.088 119.858 115.700 0.117 0.000 2.607 54 S HA 0.418 4.890 4.470 0.003 0.000 0.273 54 S C -1.139 173.192 174.600 -0.448 0.000 1.148 54 S CA -0.687 57.463 58.200 -0.083 0.000 0.833 54 S CB 1.734 64.907 63.200 -0.044 0.000 1.130 54 S HN 0.665 nan 8.310 nan 0.000 0.470 55 E N 1.670 121.281 120.200 -0.981 0.000 2.366 55 E HA 0.396 4.748 4.350 0.003 0.000 0.266 55 E C 0.004 176.445 176.600 -0.266 0.000 1.051 55 E CA -0.313 55.566 56.400 -0.867 0.000 0.884 55 E CB 0.627 29.750 29.700 -0.962 0.000 1.006 55 E HN 0.643 nan 8.360 nan 0.000 0.417 56 L N 2.684 123.874 121.223 -0.054 0.000 2.670 56 L HA 0.301 4.643 4.340 0.003 0.000 0.177 56 L C 0.023 176.998 176.870 0.176 0.000 1.181 56 L CA -0.223 54.668 54.840 0.085 0.000 0.856 56 L CB 0.238 42.411 42.059 0.191 0.000 1.205 56 L HN 0.577 nan 8.230 nan 0.000 0.506 57 Y N -0.283 120.054 120.300 0.061 0.000 2.698 57 Y HA 0.177 4.729 4.550 0.003 0.000 0.332 57 Y C 0.705 176.671 175.900 0.111 0.000 1.119 57 Y CA -0.984 57.163 58.100 0.077 0.000 1.109 57 Y CB 1.009 39.526 38.460 0.096 0.000 1.308 57 Y HN 0.066 nan 8.280 nan 0.000 0.499 58 D N 0.391 120.731 120.400 -0.101 0.000 2.412 58 D HA -0.254 4.388 4.640 0.003 0.000 0.191 58 D C 1.057 177.479 176.300 0.203 0.000 1.019 58 D CA 2.058 56.081 54.000 0.038 0.000 0.866 58 D CB 0.116 40.969 40.800 0.087 0.000 0.966 58 D HN 0.409 nan 8.370 nan 0.000 0.459 59 R N -0.577 120.098 120.500 0.292 0.000 2.508 59 R HA 0.307 4.649 4.340 0.003 0.000 0.300 59 R C 0.011 176.473 176.300 0.271 0.000 0.970 59 R CA -0.162 56.102 56.100 0.273 0.000 1.102 59 R CB 0.746 31.198 30.300 0.254 0.000 1.246 59 R HN 0.114 nan 8.270 nan 0.000 0.539 60 V N -0.095 119.996 119.914 0.294 0.000 2.715 60 V HA 0.875 4.996 4.120 0.003 0.000 0.310 60 V C -0.549 175.732 176.094 0.311 0.000 1.054 60 V CA -0.686 61.792 62.300 0.297 0.000 0.928 60 V CB 2.044 34.023 31.823 0.260 0.000 1.007 60 V HN 0.340 nan 8.190 nan 0.000 0.437 61 G N 3.626 112.648 108.800 0.370 0.000 2.574 61 G HA2 0.687 4.649 3.960 0.003 0.000 0.299 61 G HA3 0.687 4.649 3.960 0.003 0.000 0.299 61 G C -2.005 173.046 174.900 0.251 0.000 1.298 61 G CA -0.617 44.684 45.100 0.334 0.000 0.952 61 G HN 0.726 nan 8.290 nan 0.000 0.477 62 F N 0.931 120.800 119.950 -0.134 0.000 2.520 62 F HA 0.800 5.329 4.527 0.003 0.000 0.322 62 F C -0.168 175.410 175.800 -0.370 0.000 1.103 62 F CA -0.677 57.240 58.000 -0.137 0.000 0.926 62 F CB 2.222 41.196 39.000 -0.042 0.000 1.154 62 F HN 0.795 nan 8.300 nan 0.000 0.453 63 A N 3.989 126.253 122.820 -0.926 0.000 2.540 63 A HA 0.926 5.248 4.320 0.003 0.000 0.297 63 A C -1.870 175.175 177.584 -0.898 0.000 1.056 63 A CA -0.096 51.507 52.037 -0.723 0.000 0.700 63 A CB 1.131 19.888 19.000 -0.404 0.000 1.280 63 A HN 1.698 nan 8.150 nan 0.000 0.398 64 A N 0.447 122.798 122.820 -0.781 0.000 2.594 64 A HA 0.969 5.291 4.320 0.003 0.000 0.295 64 A C -0.429 176.746 177.584 -0.681 0.000 1.071 64 A CA 0.067 51.659 52.037 -0.742 0.000 0.685 64 A CB 1.214 19.719 19.000 -0.826 0.000 1.285 64 A HN 2.560 nan 8.150 nan 0.000 0.405 65 A N 0.214 122.825 122.820 -0.349 0.000 2.355 65 A HA 1.026 5.348 4.320 0.003 0.000 0.324 65 A C 0.513 178.137 177.584 0.068 0.000 1.117 65 A CA 0.235 52.189 52.037 -0.138 0.000 0.785 65 A CB 1.178 20.154 19.000 -0.040 0.000 1.254 65 A HN 2.894 nan 8.150 nan 0.000 0.453 66 G N 0.388 109.335 108.800 0.245 0.000 2.280 66 G HA2 0.087 4.049 3.960 0.003 0.000 0.277 66 G HA3 0.087 4.049 3.960 0.003 0.000 0.277 66 G C -0.583 174.532 174.900 0.359 0.000 1.288 66 G CA -0.407 44.861 45.100 0.279 0.000 1.075 66 G HN 0.822 nan 8.290 nan 0.000 0.480 67 K N 0.566 121.074 120.400 0.179 0.000 2.363 67 K HA 0.329 4.651 4.320 0.003 0.000 0.289 67 K C 1.327 177.820 176.600 -0.178 0.000 1.063 67 K CA -0.162 56.143 56.287 0.031 0.000 0.967 67 K CB 0.074 32.539 32.500 -0.059 0.000 0.987 67 K HN 0.459 nan 8.250 nan 0.000 0.473 68 F N 5.840 125.546 119.950 -0.406 0.000 2.027 68 F HA -0.362 4.167 4.527 0.003 0.000 0.297 68 F C 1.998 177.255 175.800 -0.906 0.000 1.129 68 F CA 2.468 59.869 58.000 -0.999 0.000 1.195 68 F CB -0.293 38.428 39.000 -0.464 0.000 0.960 68 F HN 0.757 nan 8.300 nan 0.000 0.485 69 N N 0.328 118.722 118.700 -0.510 0.000 2.430 69 N HA -0.221 4.521 4.740 0.003 0.000 0.186 69 N C 1.364 176.564 175.510 -0.516 0.000 1.032 69 N CA 1.747 54.490 53.050 -0.511 0.000 0.893 69 N CB -0.725 37.658 38.487 -0.173 0.000 0.957 69 N HN 0.606 nan 8.380 nan 0.000 0.442 70 E N 0.348 120.222 120.200 -0.544 0.000 2.033 70 E HA -0.086 4.266 4.350 0.003 0.000 0.189 70 E C 1.852 178.321 176.600 -0.218 0.000 0.979 70 E CA 1.172 57.245 56.400 -0.546 0.000 0.802 70 E CB -0.332 28.892 29.700 -0.794 0.000 0.763 70 E HN 0.554 nan 8.360 nan 0.000 0.449 71 F N 1.655 121.529 119.950 -0.128 0.000 2.259 71 F HA -0.015 4.514 4.527 0.003 0.000 0.298 71 F C 1.731 177.468 175.800 -0.105 0.000 1.088 71 F CA 1.145 59.151 58.000 0.011 0.000 1.358 71 F CB -0.757 38.314 39.000 0.119 0.000 1.040 71 F HN -0.100 nan 8.300 nan 0.000 0.505 72 D N 0.535 120.621 120.400 -0.524 0.000 2.178 72 D HA -0.226 4.416 4.640 0.003 0.000 0.201 72 D C 1.991 178.127 176.300 -0.272 0.000 0.980 72 D CA 1.376 55.078 54.000 -0.496 0.000 0.842 72 D CB -0.419 39.695 40.800 -1.143 0.000 0.948 72 D HN 0.207 nan 8.370 nan 0.000 0.472 73 N N -0.065 118.509 118.700 -0.209 0.000 2.039 73 N HA -0.113 4.628 4.740 0.003 0.000 0.193 73 N C 2.045 177.571 175.510 0.026 0.000 1.044 73 N CA 0.969 53.986 53.050 -0.055 0.000 0.847 73 N CB -0.387 38.123 38.487 0.037 0.000 1.030 73 N HN 0.285 nan 8.380 nan 0.000 0.422 74 L N 0.918 122.211 121.223 0.116 0.000 2.042 74 L HA -0.160 4.182 4.340 0.003 0.000 0.210 74 L C 2.715 179.650 176.870 0.109 0.000 1.076 74 L CA 1.121 56.077 54.840 0.194 0.000 0.749 74 L CB -0.470 41.709 42.059 0.200 0.000 0.893 74 L HN 0.234 nan 8.230 nan 0.000 0.432 75 R N 0.644 120.997 120.500 -0.244 0.000 2.094 75 R HA -0.208 4.134 4.340 0.003 0.000 0.239 75 R C 2.512 178.655 176.300 -0.261 0.000 1.137 75 R CA 1.819 57.501 56.100 -0.697 0.000 0.943 75 R CB -0.152 29.587 30.300 -0.935 0.000 0.850 75 R HN 0.300 nan 8.270 nan 0.000 0.433 76 R N -0.632 119.778 120.500 -0.150 0.000 2.083 76 R HA -0.105 4.237 4.340 0.003 0.000 0.237 76 R C 2.457 178.751 176.300 -0.009 0.000 1.137 76 R CA 1.432 57.489 56.100 -0.071 0.000 0.951 76 R CB -0.711 29.556 30.300 -0.054 0.000 0.851 76 R HN 0.444 nan 8.270 nan 0.000 0.434 77 G N 0.375 109.195 108.800 0.033 0.000 2.476 77 G HA2 -0.278 3.684 3.960 0.003 0.000 0.218 77 G HA3 -0.278 3.684 3.960 0.003 0.000 0.218 77 G C 1.524 176.463 174.900 0.065 0.000 1.164 77 G CA 1.033 46.173 45.100 0.067 0.000 0.768 77 G HN 0.475 nan 8.290 nan 0.000 0.560 78 G N 1.182 110.022 108.800 0.067 0.000 2.480 78 G HA2 -0.224 3.738 3.960 0.003 0.000 0.216 78 G HA3 -0.224 3.738 3.960 0.003 0.000 0.216 78 G C 1.796 176.742 174.900 0.077 0.000 1.200 78 G CA 0.976 46.074 45.100 -0.004 0.000 0.782 78 G HN 0.449 nan 8.290 nan 0.000 0.554 79 I N 0.069 120.667 120.570 0.047 0.000 2.194 79 I HA -0.230 3.942 4.170 0.003 0.000 0.246 79 I C 3.032 179.195 176.117 0.077 0.000 1.093 79 I CA 1.134 62.470 61.300 0.060 0.000 1.355 79 I CB -0.231 37.770 38.000 0.002 0.000 1.046 79 I HN 0.161 nan 8.210 nan 0.000 0.413 80 Q N 0.263 120.101 119.800 0.062 0.000 2.050 80 Q HA -0.225 4.117 4.340 0.003 0.000 0.202 80 Q C 2.244 178.287 176.000 0.071 0.000 0.980 80 Q CA 1.953 57.789 55.803 0.055 0.000 0.840 80 Q CB -0.418 28.348 28.738 0.047 0.000 0.898 80 Q HN 0.496 nan 8.270 nan 0.000 0.424 81 F N 0.943 120.867 119.950 -0.043 0.000 2.069 81 F HA -0.247 4.283 4.527 0.004 0.000 0.298 81 F C 2.148 177.909 175.800 -0.065 0.000 1.113 81 F CA 1.763 59.725 58.000 -0.062 0.000 1.214 81 F CB -0.415 38.517 39.000 -0.113 0.000 0.978 81 F HN 0.073 nan 8.300 nan 0.000 0.474 82 A N 0.289 123.150 122.820 0.068 0.000 1.851 82 A HA -0.244 4.078 4.320 0.003 0.000 0.216 82 A C 2.121 179.595 177.584 -0.183 0.000 1.195 82 A CA 2.093 54.065 52.037 -0.109 0.000 0.622 82 A CB -1.309 17.742 19.000 0.084 0.000 0.831 82 A HN 0.529 nan 8.150 nan 0.000 0.444 83 D N -0.626 119.824 120.400 0.084 0.000 2.133 83 D HA -0.130 4.512 4.640 0.003 0.000 0.195 83 D C 2.076 178.401 176.300 0.042 0.000 0.997 83 D CA 2.081 56.187 54.000 0.176 0.000 0.840 83 D CB -0.377 40.497 40.800 0.124 0.000 0.947 83 D HN 0.535 nan 8.370 nan 0.000 0.452 84 T N 0.772 115.283 114.554 -0.071 0.000 2.770 84 T HA -0.103 4.249 4.350 0.003 0.000 0.263 84 T C 1.993 176.615 174.700 -0.130 0.000 1.039 84 T CA 0.400 62.452 62.100 -0.081 0.000 1.142 84 T CB 0.039 68.839 68.868 -0.114 0.000 0.868 84 T HN 0.029 nan 8.240 nan 0.000 0.435 85 R N 1.129 121.431 120.500 -0.330 0.000 2.096 85 R HA -0.093 4.249 4.340 0.003 0.000 0.240 85 R C 2.818 179.052 176.300 -0.110 0.000 1.139 85 R CA 1.915 57.829 56.100 -0.310 0.000 0.952 85 R CB -1.210 28.703 30.300 -0.645 0.000 0.854 85 R HN 0.520 nan 8.270 nan 0.000 0.436 86 G N -0.558 108.135 108.800 -0.179 0.000 2.469 86 G HA2 -0.329 3.632 3.960 0.003 0.000 0.219 86 G HA3 -0.329 3.632 3.960 0.003 0.000 0.219 86 G C 1.400 176.353 174.900 0.088 0.000 1.150 86 G CA 0.978 46.055 45.100 -0.040 0.000 0.763 86 G HN 0.478 nan 8.290 nan 0.000 0.561 87 Y N 1.826 122.104 120.300 -0.036 0.000 2.314 87 Y HA 0.245 4.797 4.550 0.003 0.000 0.293 87 Y C 2.831 178.657 175.900 -0.123 0.000 1.129 87 Y CA 0.820 58.891 58.100 -0.048 0.000 1.201 87 Y CB -0.249 38.182 38.460 -0.048 0.000 0.999 87 Y HN 0.244 nan 8.280 nan 0.000 0.541 88 A N -0.721 121.977 122.820 -0.203 0.000 1.902 88 A HA -0.096 4.226 4.320 0.003 0.000 0.217 88 A C 1.216 178.390 177.584 -0.683 0.000 1.181 88 A CA 1.899 53.629 52.037 -0.513 0.000 0.623 88 A CB -0.770 17.851 19.000 -0.632 0.000 0.818 88 A HN 0.561 nan 8.150 nan 0.000 0.443 89 Y N -1.927 118.289 120.300 -0.139 0.000 2.901 89 Y HA 0.502 5.054 4.550 0.003 0.000 0.160 89 Y C 0.375 176.218 175.900 -0.095 0.000 0.910 89 Y CA -0.132 57.901 58.100 -0.112 0.000 1.697 89 Y CB -0.016 38.389 38.460 -0.091 0.000 1.198 89 Y HN 0.250 nan 8.280 nan 0.000 0.416 90 D N -1.838 118.644 120.400 0.137 0.000 2.602 90 D HA 0.343 4.985 4.640 0.003 0.000 0.236 90 D C 0.333 176.688 176.300 0.091 0.000 1.209 90 D CA -0.537 53.507 54.000 0.073 0.000 0.831 90 D CB 1.443 42.274 40.800 0.051 0.000 1.478 90 D HN 0.082 nan 8.370 nan 0.000 0.438 91 R N 0.761 121.346 120.500 0.143 0.000 2.119 91 R HA -0.189 4.153 4.340 0.003 0.000 0.246 91 R C 1.514 177.937 176.300 0.205 0.000 1.146 91 R CA 1.136 57.408 56.100 0.287 0.000 0.962 91 R CB -0.171 30.293 30.300 0.273 0.000 0.863 91 R HN 0.255 nan 8.270 nan 0.000 0.442 92 R N 0.937 121.493 120.500 0.093 0.000 2.328 92 R HA -0.049 4.292 4.340 0.003 0.000 0.207 92 R C 0.761 177.119 176.300 0.098 0.000 1.056 92 R CA 0.915 57.050 56.100 0.059 0.000 1.016 92 R CB 0.059 30.344 30.300 -0.025 0.000 0.872 92 R HN 0.235 nan 8.270 nan 0.000 0.471 93 D N -0.684 119.743 120.400 0.045 0.000 2.339 93 D HA 0.027 4.669 4.640 0.003 0.000 0.217 93 D C -0.415 175.858 176.300 -0.044 0.000 1.050 93 D CA 0.230 54.224 54.000 -0.009 0.000 0.856 93 D CB 0.614 41.384 40.800 -0.050 0.000 0.922 93 D HN -0.040 nan 8.370 nan 0.000 0.518 94 V N 1.415 121.298 119.914 -0.052 0.000 2.465 94 V HA 0.162 4.284 4.120 0.003 0.000 0.279 94 V C 1.491 177.599 176.094 0.024 0.000 1.045 94 V CA 0.008 62.244 62.300 -0.107 0.000 0.938 94 V CB 1.647 33.215 31.823 -0.425 0.000 0.986 94 V HN 0.141 nan 8.190 nan 0.000 0.467 95 T N -0.479 114.089 114.554 0.023 0.000 2.954 95 T HA 0.293 4.645 4.350 0.003 0.000 0.252 95 T C 1.532 176.250 174.700 0.029 0.000 0.983 95 T CA 1.043 63.164 62.100 0.035 0.000 0.941 95 T CB 0.594 69.463 68.868 0.002 0.000 1.141 95 T HN 1.454 nan 8.240 nan 0.000 0.500 96 G N 2.227 111.032 108.800 0.008 0.000 2.412 96 G HA2 -0.405 3.557 3.960 0.003 0.000 0.252 96 G HA3 -0.405 3.557 3.960 0.003 0.000 0.252 96 G C 1.286 176.040 174.900 -0.244 0.000 1.038 96 G CA 0.753 45.843 45.100 -0.016 0.000 0.628 96 G HN 0.592 nan 8.290 nan 0.000 0.531 97 R N 0.746 121.065 120.500 -0.302 0.000 2.081 97 R HA -0.009 4.333 4.340 0.003 0.000 0.235 97 R C 2.541 178.629 176.300 -0.354 0.000 1.131 97 R CA 2.420 58.186 56.100 -0.557 0.000 0.960 97 R CB -0.616 29.546 30.300 -0.231 0.000 0.856 97 R HN 0.680 nan 8.270 nan 0.000 0.436 98 Q N 0.050 119.736 119.800 -0.191 0.000 2.014 98 Q HA -0.177 4.165 4.340 0.003 0.000 0.207 98 Q C 2.261 178.093 176.000 -0.280 0.000 0.993 98 Q CA 2.092 57.806 55.803 -0.148 0.000 0.850 98 Q CB -0.166 28.582 28.738 0.017 0.000 0.916 98 Q HN 0.205 nan 8.270 nan 0.000 0.417 99 L N -0.110 120.958 121.223 -0.258 0.000 2.083 99 L HA -0.193 4.149 4.340 0.003 0.000 0.209 99 L C 2.297 178.951 176.870 -0.359 0.000 1.083 99 L CA 1.505 56.104 54.840 -0.401 0.000 0.752 99 L CB -0.660 41.267 42.059 -0.220 0.000 0.899 99 L HN 0.217 nan 8.230 nan 0.000 0.433 100 A N -0.358 122.325 122.820 -0.228 0.000 1.908 100 A HA -0.237 4.085 4.320 0.003 0.000 0.218 100 A C 2.208 179.720 177.584 -0.120 0.000 1.181 100 A CA 1.927 53.891 52.037 -0.122 0.000 0.627 100 A CB -0.641 18.152 19.000 -0.345 0.000 0.818 100 A HN 0.483 nan 8.150 nan 0.000 0.445 101 N N 0.206 118.781 118.700 -0.209 0.000 2.025 101 N HA -0.158 4.584 4.740 0.003 0.000 0.194 101 N C 1.853 177.247 175.510 -0.193 0.000 1.044 101 N CA 1.984 54.930 53.050 -0.173 0.000 0.851 101 N CB -0.569 37.809 38.487 -0.183 0.000 1.036 101 N HN 0.261 nan 8.380 nan 0.000 0.422 102 V N 1.034 120.737 119.914 -0.351 0.000 2.324 102 V HA -0.247 3.875 4.120 0.003 0.000 0.250 102 V C 2.060 178.019 176.094 -0.225 0.000 1.060 102 V CA 1.536 63.578 62.300 -0.429 0.000 1.042 102 V CB -0.857 30.448 31.823 -0.863 0.000 0.650 102 V HN 0.237 nan 8.190 nan 0.000 0.450 103 Y N 0.699 120.905 120.300 -0.157 0.000 2.181 103 Y HA -0.110 4.441 4.550 0.003 0.000 0.288 103 Y C 2.577 178.438 175.900 -0.065 0.000 1.146 103 Y CA 0.828 58.885 58.100 -0.071 0.000 1.164 103 Y CB -1.289 37.163 38.460 -0.012 0.000 0.982 103 Y HN 0.191 nan 8.280 nan 0.000 0.515 104 A N -0.483 122.386 122.820 0.082 0.000 1.902 104 A HA -0.262 4.060 4.320 0.003 0.000 0.217 104 A C 2.162 179.735 177.584 -0.018 0.000 1.181 104 A CA 1.859 53.901 52.037 0.008 0.000 0.623 104 A CB -0.674 18.311 19.000 -0.024 0.000 0.818 104 A HN 0.366 nan 8.150 nan 0.000 0.443 105 Q N -0.406 119.371 119.800 -0.037 0.000 2.002 105 Q HA -0.111 4.231 4.340 0.003 0.000 0.204 105 Q C 2.259 178.242 176.000 -0.028 0.000 0.988 105 Q CA 2.548 58.324 55.803 -0.045 0.000 0.843 105 Q CB -0.984 27.709 28.738 -0.075 0.000 0.908 105 Q HN 0.652 nan 8.270 nan 0.000 0.420 106 T N 0.758 115.301 114.554 -0.019 0.000 2.674 106 T HA -0.124 4.228 4.350 0.003 0.000 0.265 106 T C 1.837 176.515 174.700 -0.036 0.000 1.039 106 T CA 1.403 63.490 62.100 -0.021 0.000 1.150 106 T CB -0.433 68.442 68.868 0.012 0.000 0.864 106 T HN 0.185 nan 8.240 nan 0.000 0.427 107 L N 0.780 121.999 121.223 -0.006 0.000 2.127 107 L HA -0.037 4.305 4.340 0.003 0.000 0.211 107 L C 2.948 179.840 176.870 0.036 0.000 1.089 107 L CA 1.192 56.032 54.840 0.000 0.000 0.757 107 L CB -0.985 41.097 42.059 0.038 0.000 0.899 107 L HN 0.384 nan 8.230 nan 0.000 0.434 108 G N -0.438 108.366 108.800 0.007 0.000 2.459 108 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 108 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 108 G C 1.546 176.486 174.900 0.068 0.000 1.183 108 G CA 1.347 46.455 45.100 0.013 0.000 0.776 108 G HN 0.319 nan 8.290 nan 0.000 0.552 109 T N 1.522 116.093 114.554 0.029 0.000 2.652 109 T HA -0.117 4.235 4.350 0.003 0.000 0.267 109 T C 2.366 177.087 174.700 0.036 0.000 1.039 109 T CA 1.203 63.319 62.100 0.026 0.000 1.153 109 T CB -0.260 68.605 68.868 -0.006 0.000 0.863 109 T HN 0.232 nan 8.240 nan 0.000 0.428 110 I N 0.346 120.914 120.570 -0.003 0.000 2.113 110 I HA -0.233 3.939 4.170 0.003 0.000 0.242 110 I C 2.139 178.303 176.117 0.077 0.000 1.064 110 I CA 1.687 62.968 61.300 -0.033 0.000 1.320 110 I CB -0.421 37.460 38.000 -0.199 0.000 1.028 110 I HN 0.139 nan 8.210 nan 0.000 0.406 111 F N 1.076 121.029 119.950 0.005 0.000 2.373 111 F HA -0.233 4.296 4.527 0.004 0.000 0.300 111 F C 2.113 177.937 175.800 0.041 0.000 1.080 111 F CA 1.767 59.800 58.000 0.056 0.000 1.417 111 F CB -0.105 38.937 39.000 0.070 0.000 1.070 111 F HN 0.056 nan 8.300 nan 0.000 0.546 112 T N -2.066 112.572 114.554 0.139 0.000 3.111 112 T HA 0.032 4.384 4.350 0.003 0.000 0.236 112 T C 1.493 176.201 174.700 0.013 0.000 0.984 112 T CA 0.437 62.580 62.100 0.072 0.000 1.195 112 T CB -0.113 68.815 68.868 0.100 0.000 0.929 112 T HN -0.058 nan 8.240 nan 0.000 0.431 113 E N 1.404 121.616 120.200 0.019 0.000 2.051 113 E HA 0.091 4.443 4.350 0.003 0.000 0.189 113 E C 0.877 177.476 176.600 -0.002 0.000 0.979 113 E CA 0.685 57.089 56.400 0.006 0.000 0.803 113 E CB -0.110 29.593 29.700 0.006 0.000 0.761 113 E HN 0.371 nan 8.360 nan 0.000 0.451 114 Q N -0.021 119.778 119.800 -0.001 0.000 2.392 114 Q HA 0.140 4.482 4.340 0.003 0.000 0.262 114 Q C 1.016 177.014 176.000 -0.003 0.000 1.003 114 Q CA 0.481 56.291 55.803 0.011 0.000 0.888 114 Q CB 1.076 29.838 28.738 0.040 0.000 1.260 114 Q HN 0.193 nan 8.270 nan 0.000 0.435 115 A N 3.633 126.456 122.820 0.005 0.000 1.849 115 A HA -0.153 4.169 4.320 0.003 0.000 0.217 115 A C 0.997 178.566 177.584 -0.025 0.000 1.202 115 A CA 1.568 53.598 52.037 -0.011 0.000 0.629 115 A CB -0.014 18.985 19.000 -0.002 0.000 0.834 115 A HN 0.555 nan 8.150 nan 0.000 0.447 116 K N 0.745 121.146 120.400 0.003 0.000 2.206 116 K HA 0.370 4.692 4.320 0.003 0.000 0.264 116 K C -3.083 173.549 176.600 0.053 0.000 0.967 116 K CA -2.370 53.916 56.287 -0.001 0.000 0.844 116 K CB 1.565 34.067 32.500 0.003 0.000 1.099 116 K HN 0.127 nan 8.250 nan 0.000 0.441 117 P HA 0.070 nan 4.420 nan 0.000 0.274 117 P C -0.655 176.809 177.300 0.274 0.000 1.231 117 P CA -0.290 62.883 63.100 0.121 0.000 0.790 117 P CB 0.305 32.007 31.700 0.004 0.000 0.951 118 Y N 0.599 120.971 120.300 0.120 0.000 2.526 118 Y HA 0.022 4.573 4.550 0.002 0.000 0.330 118 Y C 1.328 177.299 175.900 0.118 0.000 1.156 118 Y CA 0.185 58.350 58.100 0.110 0.000 1.419 118 Y CB -0.056 38.480 38.460 0.127 0.000 1.250 118 Y HN 0.379 nan 8.280 nan 0.000 0.540 119 E N 3.348 123.622 120.200 0.122 0.000 2.028 119 E HA 0.357 4.708 4.350 0.003 0.000 0.275 119 E C -0.840 175.838 176.600 0.131 0.000 1.171 119 E CA -0.341 56.104 56.400 0.075 0.000 1.186 119 E CB 0.065 29.768 29.700 0.006 0.000 1.256 119 E HN 0.395 nan 8.360 nan 0.000 0.474 120 V N -1.759 118.283 119.914 0.214 0.000 3.159 120 V HA 0.604 4.726 4.120 0.003 0.000 0.308 120 V C -0.765 175.445 176.094 0.192 0.000 1.190 120 V CA -1.052 61.382 62.300 0.223 0.000 1.037 120 V CB 2.455 34.451 31.823 0.287 0.000 1.060 120 V HN 0.285 nan 8.190 nan 0.000 0.437 121 E N 0.983 121.241 120.200 0.097 0.000 2.278 121 E HA 0.665 5.017 4.350 0.003 0.000 0.272 121 E C -2.124 174.422 176.600 -0.091 0.000 0.890 121 E CA -0.682 55.743 56.400 0.042 0.000 0.770 121 E CB 2.249 31.987 29.700 0.063 0.000 1.212 121 E HN 0.721 nan 8.360 nan 0.000 0.415 122 L N 2.500 123.645 121.223 -0.129 0.000 2.322 122 L HA 0.589 4.931 4.340 0.003 0.000 0.269 122 L C -0.801 175.943 176.870 -0.209 0.000 1.012 122 L CA -0.648 54.017 54.840 -0.291 0.000 0.815 122 L CB 1.868 43.717 42.059 -0.350 0.000 1.295 122 L HN 0.656 nan 8.230 nan 0.000 0.438 123 C N 2.442 121.565 119.300 -0.296 0.000 2.432 123 C HA 0.797 5.259 4.460 0.003 0.000 0.334 123 C C -0.921 174.059 174.990 -0.016 0.000 1.155 123 C CA -0.544 58.428 59.018 -0.078 0.000 1.335 123 C CB 0.491 28.236 27.740 0.009 0.000 1.964 123 C HN 0.499 nan 8.230 nan 0.000 0.444 124 V N 5.681 125.696 119.914 0.168 0.000 2.398 124 V HA 0.827 4.949 4.120 0.003 0.000 0.286 124 V C 0.531 176.848 176.094 0.373 0.000 1.026 124 V CA -0.026 62.441 62.300 0.279 0.000 0.868 124 V CB 1.333 33.320 31.823 0.275 0.000 0.982 124 V HN 1.161 nan 8.190 nan 0.000 0.443 125 A N 4.078 127.145 122.820 0.413 0.000 2.356 125 A HA 0.799 5.121 4.320 0.003 0.000 0.310 125 A C -0.609 177.179 177.584 0.341 0.000 1.075 125 A CA -0.571 51.696 52.037 0.385 0.000 0.746 125 A CB 1.412 20.659 19.000 0.411 0.000 1.221 125 A HN 0.776 nan 8.150 nan 0.000 0.443 126 E N 1.002 121.362 120.200 0.266 0.000 2.256 126 E HA 0.624 4.975 4.350 0.003 0.000 0.267 126 E C -1.916 174.767 176.600 0.138 0.000 0.892 126 E CA -0.591 55.934 56.400 0.209 0.000 0.775 126 E CB 2.360 32.172 29.700 0.187 0.000 1.207 126 E HN 0.529 nan 8.360 nan 0.000 0.420 127 V N 2.902 122.883 119.914 0.112 0.000 2.612 127 V HA 0.525 4.647 4.120 0.003 0.000 0.301 127 V C -0.486 175.620 176.094 0.021 0.000 1.059 127 V CA -0.241 62.097 62.300 0.064 0.000 0.886 127 V CB 1.287 33.158 31.823 0.080 0.000 1.007 127 V HN 0.935 nan 8.190 nan 0.000 0.426 128 A N 5.049 127.850 122.820 -0.032 0.000 2.641 128 A HA -0.011 4.311 4.320 0.003 0.000 0.228 128 A C 0.298 177.864 177.584 -0.030 0.000 1.049 128 A CA 0.892 52.873 52.037 -0.094 0.000 0.779 128 A CB -0.487 18.484 19.000 -0.048 0.000 0.947 128 A HN 1.084 nan 8.150 nan 0.000 0.498 129 H N -0.097 119.032 119.070 0.098 0.000 2.801 129 H HA 0.118 4.676 4.556 0.003 0.000 0.377 129 H C 1.032 176.443 175.328 0.140 0.000 1.304 129 H CA 0.635 56.759 56.048 0.126 0.000 1.451 129 H CB 0.102 29.934 29.762 0.117 0.000 1.474 129 H HN 0.759 nan 8.280 nan 0.000 0.620 130 Y N 1.413 121.827 120.300 0.189 0.000 1.930 130 Y HA -0.319 4.233 4.550 0.003 0.000 0.241 130 Y C 2.408 178.354 175.900 0.077 0.000 1.104 130 Y CA 2.203 60.366 58.100 0.104 0.000 1.060 130 Y CB -1.020 37.486 38.460 0.078 0.000 0.932 130 Y HN 0.727 nan 8.280 nan 0.000 0.496 131 G N -0.096 108.564 108.800 -0.234 0.000 2.459 131 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 131 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 131 G C 0.589 175.395 174.900 -0.157 0.000 1.183 131 G CA 0.556 45.453 45.100 -0.338 0.000 0.776 131 G HN 0.566 nan 8.290 nan 0.000 0.552 132 E N 0.913 121.095 120.200 -0.031 0.000 2.641 132 E HA 0.093 4.445 4.350 0.003 0.000 0.272 132 E C -0.265 176.316 176.600 -0.030 0.000 0.990 132 E CA 0.731 57.130 56.400 -0.001 0.000 0.971 132 E CB 0.236 29.975 29.700 0.064 0.000 0.967 132 E HN 0.295 nan 8.360 nan 0.000 0.464 133 T N 1.832 116.369 114.554 -0.029 0.000 2.840 133 T HA 0.616 4.968 4.350 0.003 0.000 0.287 133 T C -0.745 173.941 174.700 -0.024 0.000 0.991 133 T CA -1.044 61.036 62.100 -0.033 0.000 0.964 133 T CB 1.584 70.427 68.868 -0.041 0.000 0.954 133 T HN 0.360 nan 8.240 nan 0.000 0.438 134 K N 1.123 121.508 120.400 -0.026 0.000 2.527 134 K HA 0.473 4.795 4.320 0.003 0.000 0.260 134 K C -0.777 175.811 176.600 -0.020 0.000 0.937 134 K CA -0.842 55.431 56.287 -0.022 0.000 0.826 134 K CB 1.780 34.263 32.500 -0.027 0.000 1.359 134 K HN 0.394 nan 8.250 nan 0.000 0.434 135 R N 3.475 123.966 120.500 -0.015 0.000 2.446 135 R HA 0.146 4.488 4.340 0.003 0.000 0.325 135 R C -2.182 174.112 176.300 -0.009 0.000 0.997 135 R CA -1.370 54.724 56.100 -0.010 0.000 1.010 135 R CB -0.252 30.041 30.300 -0.012 0.000 0.946 135 R HN 0.489 nan 8.270 nan 0.000 0.422 136 P HA -0.064 nan 4.420 nan 0.000 0.263 136 P C -0.549 176.749 177.300 -0.003 0.000 1.175 136 P CA 0.537 63.643 63.100 0.009 0.000 0.761 136 P CB 0.502 32.210 31.700 0.013 0.000 0.794 137 E N 1.980 122.189 120.200 0.014 0.000 2.212 137 E HA 0.538 4.890 4.350 0.003 0.000 0.268 137 E C -1.090 175.483 176.600 -0.045 0.000 0.902 137 E CA -0.691 55.676 56.400 -0.054 0.000 0.779 137 E CB 0.837 30.532 29.700 -0.009 0.000 1.172 137 E HN 0.314 nan 8.360 nan 0.000 0.409 138 L N 3.839 124.925 121.223 -0.229 0.000 2.381 138 L HA 0.492 4.834 4.340 0.003 0.000 0.274 138 L C -1.361 175.310 176.870 -0.331 0.000 0.988 138 L CA -0.904 53.856 54.840 -0.133 0.000 0.824 138 L CB 1.119 43.124 42.059 -0.091 0.000 1.263 138 L HN 0.553 nan 8.230 nan 0.000 0.410 139 Y N 1.645 121.960 120.300 0.024 0.000 2.376 139 Y HA 0.557 5.109 4.550 0.003 0.000 0.340 139 Y C -0.118 175.782 175.900 0.000 0.000 0.965 139 Y CA -0.668 57.437 58.100 0.007 0.000 1.078 139 Y CB 2.164 40.642 38.460 0.030 0.000 1.193 139 Y HN 0.444 nan 8.280 nan 0.000 0.452 140 R N 3.498 124.063 120.500 0.107 0.000 2.343 140 R HA 0.671 5.013 4.340 0.003 0.000 0.320 140 R C -1.868 174.451 176.300 0.031 0.000 0.956 140 R CA -0.738 55.386 56.100 0.040 0.000 0.836 140 R CB 0.620 30.916 30.300 -0.007 0.000 1.151 140 R HN 0.681 nan 8.270 nan 0.000 0.450 141 I N 3.633 124.210 120.570 0.010 0.000 2.362 141 I HA 0.241 4.413 4.170 0.003 0.000 0.289 141 I C 0.694 176.789 176.117 -0.036 0.000 0.994 141 I CA -0.454 60.841 61.300 -0.008 0.000 1.158 141 I CB 1.867 39.880 38.000 0.022 0.000 1.315 141 I HN 0.593 nan 8.210 nan 0.000 0.451 142 T N 1.413 115.916 114.554 -0.086 0.000 2.824 142 T HA 0.273 4.625 4.350 0.003 0.000 0.277 142 T C 1.234 175.858 174.700 -0.127 0.000 0.975 142 T CA -0.279 61.744 62.100 -0.128 0.000 0.966 142 T CB 0.490 69.171 68.868 -0.312 0.000 1.054 142 T HN 0.595 nan 8.240 nan 0.000 0.533 143 Y N 0.417 120.728 120.300 0.018 0.000 2.274 143 Y HA -0.029 4.522 4.550 0.002 0.000 0.290 143 Y C 1.828 177.747 175.900 0.032 0.000 1.145 143 Y CA 1.234 59.390 58.100 0.092 0.000 1.203 143 Y CB -1.012 37.557 38.460 0.181 0.000 0.984 143 Y HN 0.649 nan 8.280 nan 0.000 0.533 144 D N -0.270 119.720 120.400 -0.684 0.000 2.340 144 D HA 0.119 4.761 4.640 0.003 0.000 0.220 144 D C 1.784 177.773 176.300 -0.517 0.000 1.039 144 D CA 0.653 54.061 54.000 -0.987 0.000 0.866 144 D CB -0.112 39.807 40.800 -1.467 0.000 0.913 144 D HN 0.586 nan 8.370 nan 0.000 0.523 145 G N -0.424 108.204 108.800 -0.287 0.000 2.175 145 G HA2 -0.252 3.710 3.960 0.003 0.000 0.244 145 G HA3 -0.252 3.710 3.960 0.003 0.000 0.244 145 G C 0.270 175.073 174.900 -0.161 0.000 0.982 145 G CA 0.156 45.161 45.100 -0.159 0.000 0.641 145 G HN 0.408 nan 8.290 nan 0.000 0.527 146 S N 0.372 115.935 115.700 -0.229 0.000 2.576 146 S HA 0.624 5.096 4.470 0.003 0.000 0.276 146 S C 0.109 174.643 174.600 -0.109 0.000 1.339 146 S CA 0.062 58.157 58.200 -0.174 0.000 1.039 146 S CB 1.494 64.565 63.200 -0.215 0.000 0.902 146 S HN 0.535 nan 8.310 nan 0.000 0.516 147 I N 1.923 122.454 120.570 -0.065 0.000 2.569 147 I HA 0.686 4.858 4.170 0.003 0.000 0.290 147 I C -0.810 175.307 176.117 0.000 0.000 1.088 147 I CA -0.536 60.757 61.300 -0.012 0.000 1.047 147 I CB 1.381 39.392 38.000 0.018 0.000 1.237 147 I HN 0.731 nan 8.210 nan 0.000 0.421 148 A N 6.015 128.843 122.820 0.013 0.000 2.556 148 A HA 0.682 5.004 4.320 0.003 0.000 0.294 148 A C -1.450 176.113 177.584 -0.035 0.000 1.091 148 A CA -0.609 51.416 52.037 -0.019 0.000 0.704 148 A CB 1.621 20.584 19.000 -0.062 0.000 1.300 148 A HN 0.667 nan 8.150 nan 0.000 0.406 149 D N 1.702 122.025 120.400 -0.129 0.000 2.446 149 D HA 0.390 5.032 4.640 0.003 0.000 0.251 149 D C -0.690 175.424 176.300 -0.310 0.000 1.137 149 D CA -0.253 53.556 54.000 -0.320 0.000 0.890 149 D CB 1.097 41.541 40.800 -0.593 0.000 1.071 149 D HN 0.293 nan 8.370 nan 0.000 0.528 150 E N 2.445 122.468 120.200 -0.296 0.000 2.392 150 E HA 0.159 4.511 4.350 0.003 0.000 0.264 150 E C -1.436 174.941 176.600 -0.371 0.000 1.024 150 E CA -1.369 54.823 56.400 -0.347 0.000 0.903 150 E CB 1.259 30.730 29.700 -0.382 0.000 0.963 150 E HN 0.307 nan 8.360 nan 0.000 0.432 151 P HA 0.049 nan 4.420 nan 0.000 0.239 151 P C 0.090 177.167 177.300 -0.373 0.000 1.188 151 P CA 1.139 63.977 63.100 -0.437 0.000 0.794 151 P CB 0.455 31.815 31.700 -0.567 0.000 0.937 152 H N -1.684 117.156 119.070 -0.382 0.000 2.326 152 H HA 0.298 4.856 4.556 0.003 0.000 0.272 152 H C 0.174 175.319 175.328 -0.304 0.000 0.949 152 H CA -0.111 55.663 56.048 -0.456 0.000 1.175 152 H CB 0.452 29.697 29.762 -0.861 0.000 1.462 152 H HN 0.043 nan 8.280 nan 0.000 0.514 153 F N -0.680 119.154 119.950 -0.193 0.000 2.654 153 F HA 0.656 5.185 4.527 0.003 0.000 0.308 153 F C -1.827 173.924 175.800 -0.082 0.000 1.108 153 F CA -1.363 56.566 58.000 -0.117 0.000 0.957 153 F CB 1.246 40.169 39.000 -0.129 0.000 1.309 153 F HN -0.307 nan 8.300 nan 0.000 0.446 154 V N 2.878 122.912 119.914 0.200 0.000 2.638 154 V HA 0.695 4.817 4.120 0.003 0.000 0.306 154 V C -0.899 175.298 176.094 0.173 0.000 1.052 154 V CA -0.742 61.633 62.300 0.126 0.000 0.885 154 V CB 1.972 33.817 31.823 0.037 0.000 0.999 154 V HN 0.823 nan 8.190 nan 0.000 0.424 155 V N 6.356 126.368 119.914 0.162 0.000 2.628 155 V HA 0.748 4.870 4.120 0.003 0.000 0.306 155 V C -0.205 175.930 176.094 0.069 0.000 1.045 155 V CA -0.513 61.856 62.300 0.115 0.000 0.905 155 V CB 1.754 33.652 31.823 0.125 0.000 0.997 155 V HN 0.951 nan 8.190 nan 0.000 0.436 156 M N 1.980 121.608 119.600 0.047 0.000 2.490 156 M HA 0.779 5.261 4.480 0.003 0.000 0.286 156 M C -0.347 175.969 176.300 0.026 0.000 1.185 156 M CA -0.337 54.982 55.300 0.032 0.000 0.912 156 M CB 2.071 34.677 32.600 0.010 0.000 1.744 156 M HN 1.302 nan 8.290 nan 0.000 0.494 157 G N 0.682 109.504 108.800 0.036 0.000 2.895 157 G HA2 0.446 4.408 3.960 0.003 0.000 0.686 157 G HA3 0.446 4.408 3.960 0.003 0.000 0.686 157 G C 0.132 175.053 174.900 0.036 0.000 1.108 157 G CA 0.022 45.144 45.100 0.037 0.000 0.761 157 G HN 2.676 nan 8.290 nan 0.000 0.611 158 G N 0.643 109.465 108.800 0.037 0.000 2.569 158 G HA2 0.194 4.156 3.960 0.003 0.000 0.259 158 G HA3 0.194 4.156 3.960 0.003 0.000 0.259 158 G C 0.392 175.311 174.900 0.031 0.000 1.263 158 G CA 0.682 45.800 45.100 0.031 0.000 0.928 158 G HN 2.230 nan 8.290 nan 0.000 0.572 159 T N 1.004 115.574 114.554 0.026 0.000 2.723 159 T HA 0.470 4.822 4.350 0.003 0.000 0.297 159 T C 1.788 176.503 174.700 0.026 0.000 0.925 159 T CA 0.809 62.925 62.100 0.025 0.000 1.030 159 T CB 1.060 69.940 68.868 0.020 0.000 0.905 159 T HN 1.248 nan 8.240 nan 0.000 0.502 160 T N 0.937 115.511 114.554 0.033 0.000 2.976 160 T HA -0.025 4.327 4.350 0.003 0.000 0.257 160 T C 1.580 176.301 174.700 0.035 0.000 1.051 160 T CA 0.291 62.414 62.100 0.038 0.000 1.141 160 T CB -0.157 68.742 68.868 0.052 0.000 0.881 160 T HN 0.415 nan 8.240 nan 0.000 0.461 161 E N 2.788 123.008 120.200 0.033 0.000 2.082 161 E HA -0.121 4.231 4.350 0.003 0.000 0.215 161 E C -0.283 176.328 176.600 0.018 0.000 1.048 161 E CA 2.345 58.763 56.400 0.030 0.000 0.869 161 E CB -1.480 28.235 29.700 0.025 0.000 0.773 161 E HN 0.496 nan 8.360 nan 0.000 0.466 162 P HA -0.093 nan 4.420 nan 0.000 0.219 162 P C 1.313 178.604 177.300 -0.014 0.000 1.150 162 P CA 1.307 64.407 63.100 -0.001 0.000 0.814 162 P CB 0.011 31.711 31.700 0.000 0.000 0.787 163 I N -0.118 120.446 120.570 -0.011 0.000 2.286 163 I HA -0.132 4.040 4.170 0.003 0.000 0.245 163 I C 2.587 178.668 176.117 -0.060 0.000 1.104 163 I CA 1.360 62.643 61.300 -0.028 0.000 1.397 163 I CB -0.884 37.110 38.000 -0.009 0.000 1.072 163 I HN -0.109 nan 8.210 nan 0.000 0.417 164 A N 0.548 123.355 122.820 -0.021 0.000 1.968 164 A HA -0.188 4.134 4.320 0.003 0.000 0.217 164 A C 2.117 179.671 177.584 -0.050 0.000 1.169 164 A CA 1.627 53.658 52.037 -0.011 0.000 0.638 164 A CB -0.931 18.145 19.000 0.127 0.000 0.812 164 A HN 0.481 nan 8.150 nan 0.000 0.446 165 N N 0.061 118.751 118.700 -0.017 0.000 2.084 165 N HA -0.142 4.599 4.740 0.003 0.000 0.190 165 N C 1.975 177.452 175.510 -0.055 0.000 1.030 165 N CA 1.069 54.111 53.050 -0.012 0.000 0.849 165 N CB -0.191 38.297 38.487 0.002 0.000 1.012 165 N HN 0.398 nan 8.380 nan 0.000 0.423 166 A N 1.168 123.945 122.820 -0.072 0.000 1.948 166 A HA -0.137 4.185 4.320 0.003 0.000 0.220 166 A C 2.140 179.641 177.584 -0.138 0.000 1.177 166 A CA 1.096 53.083 52.037 -0.084 0.000 0.636 166 A CB -0.643 18.314 19.000 -0.072 0.000 0.815 166 A HN 0.319 nan 8.150 nan 0.000 0.449 167 L N -0.978 120.088 121.223 -0.263 0.000 2.109 167 L HA -0.111 4.231 4.340 0.003 0.000 0.207 167 L C 2.322 178.960 176.870 -0.386 0.000 1.086 167 L CA 1.109 55.672 54.840 -0.463 0.000 0.760 167 L CB -0.372 41.097 42.059 -0.982 0.000 0.910 167 L HN 0.301 nan 8.230 nan 0.000 0.437 168 K N -0.004 120.256 120.400 -0.234 0.000 2.362 168 K HA -0.220 4.102 4.320 0.003 0.000 0.202 168 K C 1.460 178.095 176.600 0.059 0.000 1.045 168 K CA 1.331 57.649 56.287 0.052 0.000 0.936 168 K CB 0.049 32.619 32.500 0.117 0.000 0.747 168 K HN 0.473 nan 8.250 nan 0.000 0.467 169 E N -0.969 119.231 120.200 0.001 0.000 2.357 169 E HA -0.036 4.316 4.350 0.003 0.000 0.202 169 E C 1.771 178.375 176.600 0.008 0.000 0.855 169 E CA 0.401 56.811 56.400 0.016 0.000 1.048 169 E CB 0.405 30.106 29.700 0.002 0.000 1.037 169 E HN 0.178 nan 8.360 nan 0.000 0.499 170 S N 0.342 116.026 115.700 -0.027 0.000 2.474 170 S HA -0.142 4.329 4.470 0.003 0.000 0.235 170 S C 0.744 175.329 174.600 -0.024 0.000 0.997 170 S CA 0.039 58.217 58.200 -0.037 0.000 0.949 170 S CB -0.451 62.714 63.200 -0.059 0.000 0.766 170 S HN 0.294 nan 8.310 nan 0.000 0.517 171 Y N 3.422 123.647 120.300 -0.124 0.000 2.754 171 Y HA 0.358 4.910 4.550 0.004 0.000 0.349 171 Y C 0.409 176.263 175.900 -0.076 0.000 1.179 171 Y CA -0.753 57.287 58.100 -0.099 0.000 1.538 171 Y CB -0.533 37.891 38.460 -0.060 0.000 1.200 171 Y HN 0.329 nan 8.280 nan 0.000 0.522 172 A N 6.932 129.456 122.820 -0.493 0.000 2.343 172 A HA 0.165 4.486 4.320 0.003 0.000 0.305 172 A C 1.473 178.597 177.584 -0.766 0.000 1.308 172 A CA -0.455 51.311 52.037 -0.450 0.000 0.949 172 A CB 0.051 18.902 19.000 -0.248 0.000 1.148 172 A HN 0.904 nan 8.150 nan 0.000 0.545 173 E N 2.298 122.128 120.200 -0.617 0.000 2.095 173 E HA -0.253 4.099 4.350 0.003 0.000 0.212 173 E C 0.357 176.779 176.600 -0.297 0.000 1.044 173 E CA 2.014 58.147 56.400 -0.445 0.000 0.857 173 E CB 0.120 29.742 29.700 -0.129 0.000 0.764 173 E HN 0.788 nan 8.360 nan 0.000 0.462 174 N N -0.454 118.127 118.700 -0.198 0.000 2.610 174 N HA 0.262 5.004 4.740 0.003 0.000 0.309 174 N C -0.958 174.500 175.510 -0.086 0.000 1.536 174 N CA 0.357 53.341 53.050 -0.110 0.000 0.954 174 N CB 0.565 39.010 38.487 -0.071 0.000 1.310 174 N HN 0.195 nan 8.380 nan 0.000 0.502 175 A N -0.321 122.436 122.820 -0.104 0.000 2.387 175 A HA 0.351 4.673 4.320 0.003 0.000 0.251 175 A C 0.733 178.369 177.584 0.086 0.000 1.113 175 A CA -0.128 51.883 52.037 -0.043 0.000 0.794 175 A CB 0.086 19.032 19.000 -0.089 0.000 1.069 175 A HN 0.373 nan 8.150 nan 0.000 0.506 176 S N -1.435 114.305 115.700 0.067 0.000 2.693 176 S HA 0.351 4.823 4.470 0.003 0.000 0.276 176 S C 1.170 175.826 174.600 0.094 0.000 1.192 176 S CA -0.293 57.980 58.200 0.122 0.000 0.994 176 S CB 0.680 63.906 63.200 0.044 0.000 1.012 176 S HN 0.951 nan 8.310 nan 0.000 0.550 177 L N 3.109 124.392 121.223 0.100 0.000 2.012 177 L HA -0.025 4.317 4.340 0.003 0.000 0.210 177 L C 2.653 179.411 176.870 -0.186 0.000 1.073 177 L CA 2.774 57.495 54.840 -0.199 0.000 0.748 177 L CB -1.304 40.736 42.059 -0.031 0.000 0.891 177 L HN 0.907 nan 8.230 nan 0.000 0.431 178 T N -2.178 112.328 114.554 -0.080 0.000 3.023 178 T HA -0.115 4.237 4.350 0.003 0.000 0.266 178 T C 1.641 176.297 174.700 -0.073 0.000 1.093 178 T CA 1.178 63.235 62.100 -0.072 0.000 1.129 178 T CB -0.295 68.549 68.868 -0.040 0.000 0.899 178 T HN 0.427 nan 8.240 nan 0.000 0.491 179 D N 0.682 121.043 120.400 -0.066 0.000 2.110 179 D HA 0.078 4.720 4.640 0.003 0.000 0.202 179 D C 2.369 178.615 176.300 -0.090 0.000 0.975 179 D CA 1.215 55.177 54.000 -0.065 0.000 0.839 179 D CB -0.214 40.556 40.800 -0.049 0.000 0.996 179 D HN 0.503 nan 8.370 nan 0.000 0.464 180 A N 1.079 123.828 122.820 -0.118 0.000 1.933 180 A HA -0.147 4.175 4.320 0.003 0.000 0.218 180 A C 2.161 179.661 177.584 -0.139 0.000 1.175 180 A CA 0.879 52.833 52.037 -0.138 0.000 0.628 180 A CB -0.616 18.273 19.000 -0.185 0.000 0.814 180 A HN 0.234 nan 8.150 nan 0.000 0.444 181 L N 0.262 121.388 121.223 -0.162 0.000 2.046 181 L HA -0.147 4.195 4.340 0.003 0.000 0.208 181 L C 2.465 179.286 176.870 -0.081 0.000 1.077 181 L CA 2.593 57.359 54.840 -0.122 0.000 0.747 181 L CB -0.687 41.299 42.059 -0.122 0.000 0.896 181 L HN 0.528 nan 8.230 nan 0.000 0.432 182 R N -0.381 120.074 120.500 -0.074 0.000 2.080 182 R HA -0.181 4.161 4.340 0.003 0.000 0.236 182 R C 2.145 178.411 176.300 -0.056 0.000 1.137 182 R CA 2.180 58.246 56.100 -0.057 0.000 0.943 182 R CB -0.517 29.752 30.300 -0.051 0.000 0.846 182 R HN 0.349 nan 8.270 nan 0.000 0.431 183 I N 1.417 121.948 120.570 -0.065 0.000 2.194 183 I HA -0.243 3.929 4.170 0.003 0.000 0.246 183 I C 2.486 178.566 176.117 -0.061 0.000 1.093 183 I CA 1.632 62.893 61.300 -0.064 0.000 1.355 183 I CB -1.658 36.297 38.000 -0.074 0.000 1.046 183 I HN 0.467 nan 8.210 nan 0.000 0.413 184 A N 0.788 123.573 122.820 -0.059 0.000 1.828 184 A HA -0.158 4.163 4.320 0.003 0.000 0.215 184 A C 2.475 180.035 177.584 -0.041 0.000 1.203 184 A CA 2.190 54.197 52.037 -0.049 0.000 0.614 184 A CB -1.207 17.767 19.000 -0.045 0.000 0.844 184 A HN 0.201 nan 8.150 nan 0.000 0.445 185 V N 0.249 120.141 119.914 -0.036 0.000 2.370 185 V HA -0.335 3.787 4.120 0.003 0.000 0.252 185 V C 2.984 179.062 176.094 -0.027 0.000 1.068 185 V CA 2.279 64.563 62.300 -0.027 0.000 1.061 185 V CB -1.533 30.275 31.823 -0.026 0.000 0.656 185 V HN 0.664 nan 8.190 nan 0.000 0.455 186 A N 0.051 122.850 122.820 -0.034 0.000 1.855 186 A HA -0.061 4.261 4.320 0.003 0.000 0.215 186 A C 2.451 180.013 177.584 -0.037 0.000 1.191 186 A CA 2.002 54.019 52.037 -0.034 0.000 0.613 186 A CB -0.926 18.052 19.000 -0.037 0.000 0.829 186 A HN 0.609 nan 8.150 nan 0.000 0.442 187 A N -0.746 122.044 122.820 -0.050 0.000 2.024 187 A HA -0.051 4.270 4.320 0.003 0.000 0.220 187 A C 2.189 179.745 177.584 -0.046 0.000 1.164 187 A CA 1.513 53.513 52.037 -0.062 0.000 0.643 187 A CB -0.528 18.413 19.000 -0.098 0.000 0.806 187 A HN 0.515 nan 8.150 nan 0.000 0.451 188 L N -1.167 120.036 121.223 -0.033 0.000 2.072 188 L HA -0.098 4.244 4.340 0.003 0.000 0.205 188 L C 2.739 179.601 176.870 -0.013 0.000 1.079 188 L CA 1.008 55.837 54.840 -0.018 0.000 0.752 188 L CB -0.247 41.806 42.059 -0.010 0.000 0.906 188 L HN 0.327 nan 8.230 nan 0.000 0.436 189 R N -0.519 119.973 120.500 -0.014 0.000 2.200 189 R HA -0.157 4.185 4.340 0.003 0.000 0.234 189 R C 2.199 178.493 176.300 -0.011 0.000 1.127 189 R CA 0.964 57.057 56.100 -0.011 0.000 0.989 189 R CB -0.384 29.909 30.300 -0.012 0.000 0.869 189 R HN 0.419 nan 8.270 nan 0.000 0.459 190 A N 0.799 123.609 122.820 -0.016 0.000 1.940 190 A HA -0.082 4.240 4.320 0.003 0.000 0.219 190 A C 1.612 179.191 177.584 -0.009 0.000 1.176 190 A CA 1.587 53.614 52.037 -0.015 0.000 0.631 190 A CB -0.380 18.606 19.000 -0.023 0.000 0.814 190 A HN 0.378 nan 8.150 nan 0.000 0.446 191 G N -0.309 108.488 108.800 -0.006 0.000 3.714 191 G HA2 0.464 4.426 3.960 0.003 0.000 0.276 191 G HA3 0.464 4.426 3.960 0.003 0.000 0.276 191 G C -0.155 174.746 174.900 0.003 0.000 1.058 191 G CA 0.685 45.785 45.100 0.000 0.000 1.700 191 G HN 0.684 nan 8.290 nan 0.000 0.605 204 G N 1.184 109.984 108.800 -0.001 0.000 2.273 204 G HA2 -0.122 3.840 3.960 0.003 0.000 0.280 204 G HA3 -0.122 3.840 3.960 0.003 0.000 0.280 204 G C 0.029 174.927 174.900 -0.003 0.000 1.047 204 G CA 0.315 45.414 45.100 -0.002 0.000 0.869 204 G HN 0.680 nan 8.290 nan 0.000 0.502 205 V N -0.558 119.356 119.914 -0.001 0.000 3.403 205 V HA 0.662 4.784 4.120 0.003 0.000 0.305 205 V C 1.883 177.977 176.094 -0.000 0.000 1.060 205 V CA 0.088 62.387 62.300 -0.002 0.000 1.053 205 V CB 1.178 33.000 31.823 -0.001 0.000 1.198 205 V HN 1.085 nan 8.190 nan 0.000 0.447 206 A N 0.539 123.358 122.820 -0.001 0.000 2.142 206 A HA 0.065 4.387 4.320 0.003 0.000 0.208 206 A C 1.252 178.839 177.584 0.005 0.000 1.344 206 A CA 1.039 53.076 52.037 0.001 0.000 1.045 206 A CB -0.673 18.326 19.000 -0.001 0.000 0.784 206 A HN 0.635 nan 8.150 nan 0.000 0.509 207 S N -0.073 115.631 115.700 0.006 0.000 2.222 207 S HA 0.561 5.032 4.470 0.003 0.000 0.173 207 S C -0.393 174.215 174.600 0.012 0.000 1.466 207 S CA -0.546 57.658 58.200 0.008 0.000 1.184 207 S CB -1.113 62.091 63.200 0.005 0.000 1.168 207 S HN 0.560 nan 8.310 nan 0.000 0.475 208 L N -0.739 120.495 121.223 0.017 0.000 2.786 208 L HA 0.722 5.064 4.340 0.003 0.000 0.259 208 L C -0.766 176.124 176.870 0.034 0.000 1.099 208 L CA -0.973 53.882 54.840 0.025 0.000 0.995 208 L CB 0.722 42.794 42.059 0.022 0.000 1.580 208 L HN 0.091 nan 8.230 nan 0.000 0.373 209 E N 0.086 120.313 120.200 0.046 0.000 2.176 209 E HA 0.754 5.106 4.350 0.003 0.000 0.267 209 E C -1.866 174.775 176.600 0.068 0.000 0.893 209 E CA -0.676 55.761 56.400 0.062 0.000 0.761 209 E CB 2.192 31.941 29.700 0.081 0.000 1.133 209 E HN 0.515 nan 8.360 nan 0.000 0.409 210 V N 2.179 122.129 119.914 0.061 0.000 2.686 210 V HA 0.845 4.967 4.120 0.003 0.000 0.306 210 V C -0.663 175.457 176.094 0.044 0.000 1.065 210 V CA -0.627 61.707 62.300 0.056 0.000 0.894 210 V CB 1.506 33.339 31.823 0.016 0.000 1.004 210 V HN 0.797 nan 8.190 nan 0.000 0.424 211 A N 3.457 126.319 122.820 0.071 0.000 2.609 211 A HA 1.001 5.323 4.320 0.003 0.000 0.291 211 A C -1.116 176.493 177.584 0.042 0.000 1.096 211 A CA -0.448 51.566 52.037 -0.039 0.000 0.684 211 A CB 2.242 21.166 19.000 -0.127 0.000 1.282 211 A HN 1.755 nan 8.150 nan 0.000 0.412 212 V N -1.610 118.240 119.914 -0.106 0.000 2.962 212 V HA 0.793 4.915 4.120 0.003 0.000 0.313 212 V C -1.084 175.049 176.094 0.066 0.000 1.099 212 V CA -0.854 61.462 62.300 0.026 0.000 0.971 212 V CB 1.662 33.502 31.823 0.027 0.000 1.028 212 V HN 0.732 nan 8.190 nan 0.000 0.430 213 L N 2.787 124.129 121.223 0.199 0.000 2.352 213 L HA 0.432 4.774 4.340 0.003 0.000 0.272 213 L C 0.109 177.085 176.870 0.177 0.000 1.109 213 L CA 0.325 55.313 54.840 0.248 0.000 0.952 213 L CB -0.105 42.143 42.059 0.315 0.000 1.314 213 L HN 0.918 nan 8.230 nan 0.000 0.427 214 D N 2.112 122.600 120.400 0.147 0.000 2.367 214 D HA 0.158 4.799 4.640 0.003 0.000 0.255 214 D C 1.353 177.725 176.300 0.120 0.000 1.300 214 D CA 0.331 54.406 54.000 0.125 0.000 0.959 214 D CB 1.115 41.978 40.800 0.105 0.000 1.064 214 D HN 0.544 nan 8.370 nan 0.000 0.509 215 A N 4.118 126.990 122.820 0.086 0.000 2.131 215 A HA -0.241 4.081 4.320 0.003 0.000 0.220 215 A C 1.977 179.651 177.584 0.150 0.000 1.158 215 A CA 1.277 53.371 52.037 0.095 0.000 0.665 215 A CB -0.503 18.512 19.000 0.025 0.000 0.795 215 A HN 0.650 nan 8.150 nan 0.000 0.460 216 N N -0.462 118.323 118.700 0.142 0.000 2.446 216 N HA -0.047 4.694 4.740 0.003 0.000 0.179 216 N C 0.636 176.300 175.510 0.257 0.000 1.054 216 N CA 0.081 53.260 53.050 0.215 0.000 0.905 216 N CB -0.050 38.520 38.487 0.139 0.000 0.973 216 N HN 0.209 nan 8.380 nan 0.000 0.448 217 R N 0.961 121.553 120.500 0.154 0.000 2.679 217 R HA 0.040 4.382 4.340 0.003 0.000 0.268 217 R C -1.560 174.721 176.300 -0.031 0.000 1.044 217 R CA -1.115 55.019 56.100 0.055 0.000 1.105 217 R CB -0.142 30.202 30.300 0.073 0.000 0.989 217 R HN 0.215 nan 8.270 nan 0.000 0.447 218 P HA -0.079 nan 4.420 nan 0.000 0.212 218 P C 0.952 178.188 177.300 -0.107 0.000 1.180 218 P CA 1.313 64.165 63.100 -0.414 0.000 0.906 218 P CB 0.298 31.793 31.700 -0.342 0.000 0.782 219 R N -1.681 118.792 120.500 -0.045 0.000 1.933 219 R HA 0.243 4.585 4.340 0.003 0.000 0.167 219 R C 0.624 176.956 176.300 0.053 0.000 1.823 219 R CA -0.193 55.912 56.100 0.008 0.000 1.418 219 R CB 0.253 30.540 30.300 -0.022 0.000 1.174 219 R HN -0.151 nan 8.270 nan 0.000 0.476 220 R N 1.666 122.190 120.500 0.040 0.000 2.387 220 R HA 0.114 4.456 4.340 0.003 0.000 0.321 220 R C -0.229 176.159 176.300 0.146 0.000 1.174 220 R CA 0.096 56.244 56.100 0.080 0.000 1.002 220 R CB 0.982 31.319 30.300 0.062 0.000 1.028 220 R HN 0.387 nan 8.270 nan 0.000 0.482 221 A N 4.029 126.963 122.820 0.191 0.000 2.281 221 A HA 0.010 4.332 4.320 0.003 0.000 0.231 221 A C -0.065 177.692 177.584 0.288 0.000 1.317 221 A CA 0.039 52.205 52.037 0.214 0.000 0.959 221 A CB -0.307 18.824 19.000 0.218 0.000 0.900 221 A HN 0.557 nan 8.150 nan 0.000 0.497 222 F N -0.149 119.875 119.950 0.122 0.000 2.492 222 F HA 0.712 5.241 4.527 0.003 0.000 0.327 222 F C 0.247 176.116 175.800 0.114 0.000 1.079 222 F CA -1.027 57.056 58.000 0.139 0.000 0.967 222 F CB 1.185 40.260 39.000 0.124 0.000 1.169 222 F HN 0.115 nan 8.300 nan 0.000 0.472 223 R N 4.783 124.940 120.500 -0.573 0.000 2.560 223 R HA 0.312 4.654 4.340 0.003 0.000 0.267 223 R C -1.369 174.632 176.300 -0.499 0.000 1.150 223 R CA -0.794 55.100 56.100 -0.344 0.000 0.997 223 R CB 1.619 31.852 30.300 -0.112 0.000 1.250 223 R HN 0.781 nan 8.270 nan 0.000 0.433 224 R N 3.496 123.836 120.500 -0.268 0.000 2.390 224 R HA 0.300 4.642 4.340 0.003 0.000 0.291 224 R C -0.093 176.167 176.300 -0.067 0.000 1.070 224 R CA -0.592 55.427 56.100 -0.134 0.000 1.014 224 R CB 0.713 31.032 30.300 0.031 0.000 1.007 224 R HN 0.287 nan 8.270 nan 0.000 0.466 225 I N 1.984 122.525 120.570 -0.048 0.000 2.297 225 I HA 0.007 4.179 4.170 0.003 0.000 0.291 225 I C 1.207 177.323 176.117 -0.003 0.000 1.033 225 I CA 0.458 61.743 61.300 -0.025 0.000 1.253 225 I CB 1.461 39.441 38.000 -0.032 0.000 1.396 225 I HN 0.637 nan 8.210 nan 0.000 0.476 226 T N 3.798 118.354 114.554 0.003 0.000 3.141 226 T HA 0.176 4.528 4.350 0.003 0.000 0.391 226 T C 1.408 176.113 174.700 0.008 0.000 1.170 226 T CA 0.577 62.684 62.100 0.011 0.000 1.054 226 T CB 0.296 69.172 68.868 0.013 0.000 1.487 226 T HN 0.707 nan 8.240 nan 0.000 0.530 227 G N 0.068 108.873 108.800 0.009 0.000 2.473 227 G HA2 -0.076 3.886 3.960 0.003 0.000 0.212 227 G HA3 -0.076 3.886 3.960 0.003 0.000 0.212 227 G C 1.974 176.875 174.900 0.002 0.000 1.211 227 G CA 0.977 46.081 45.100 0.006 0.000 0.813 227 G HN 0.757 nan 8.290 nan 0.000 0.541 228 S N 1.736 117.437 115.700 0.003 0.000 2.348 228 S HA 0.026 4.498 4.470 0.003 0.000 0.221 228 S C 2.651 177.250 174.600 -0.001 0.000 1.033 228 S CA 1.620 59.821 58.200 0.001 0.000 1.010 228 S CB -0.776 62.425 63.200 0.003 0.000 0.891 228 S HN 0.591 nan 8.310 nan 0.000 0.442 229 A N 1.913 124.732 122.820 -0.001 0.000 1.978 229 A HA 0.054 4.376 4.320 0.003 0.000 0.220 229 A C 2.237 179.816 177.584 -0.008 0.000 1.170 229 A CA 1.453 53.488 52.037 -0.003 0.000 0.636 229 A CB -0.878 18.120 19.000 -0.002 0.000 0.810 229 A HN 0.552 nan 8.150 nan 0.000 0.448 230 L N -0.895 120.323 121.223 -0.008 0.000 2.017 230 L HA -0.246 4.095 4.340 0.003 0.000 0.208 230 L C 2.660 179.522 176.870 -0.014 0.000 1.073 230 L CA 1.829 56.661 54.840 -0.013 0.000 0.745 230 L CB -0.409 41.645 42.059 -0.009 0.000 0.894 230 L HN 0.368 nan 8.230 nan 0.000 0.432 231 Q N 0.127 119.921 119.800 -0.010 0.000 2.133 231 Q HA -0.254 4.088 4.340 0.003 0.000 0.208 231 Q C 2.167 178.160 176.000 -0.012 0.000 0.991 231 Q CA 1.842 57.639 55.803 -0.010 0.000 0.867 231 Q CB -0.562 28.173 28.738 -0.006 0.000 0.911 231 Q HN 0.722 nan 8.270 nan 0.000 0.417 232 A N -0.418 122.395 122.820 -0.011 0.000 2.259 232 A HA -0.061 4.261 4.320 0.003 0.000 0.212 232 A C 1.552 179.127 177.584 -0.016 0.000 1.178 232 A CA 0.911 52.941 52.037 -0.011 0.000 0.734 232 A CB -0.088 18.907 19.000 -0.008 0.000 0.774 232 A HN 0.264 nan 8.150 nan 0.000 0.481 233 L N -2.404 118.806 121.223 -0.022 0.000 2.902 233 L HA 0.342 4.683 4.340 0.003 0.000 0.254 233 L C 0.362 177.211 176.870 -0.034 0.000 1.115 233 L CA -0.012 54.810 54.840 -0.031 0.000 0.947 233 L CB -0.034 42.000 42.059 -0.041 0.000 1.369 233 L HN 0.272 nan 8.230 nan 0.000 0.538 234 L N 0.256 121.463 121.223 -0.028 0.000 2.483 234 L HA 0.172 4.514 4.340 0.003 0.000 0.275 234 L C 0.159 177.014 176.870 -0.026 0.000 1.220 234 L CA 0.362 55.186 54.840 -0.027 0.000 0.833 234 L CB 0.900 42.947 42.059 -0.020 0.000 1.102 234 L HN -0.162 nan 8.230 nan 0.000 0.490 235 V N 4.031 123.929 119.914 -0.027 0.000 2.546 235 V HA 0.211 4.333 4.120 0.003 0.000 0.284 235 V C -0.282 175.800 176.094 -0.020 0.000 1.050 235 V CA -0.642 61.642 62.300 -0.025 0.000 0.981 235 V CB 1.343 33.148 31.823 -0.030 0.000 0.990 235 V HN 0.870 nan 8.190 nan 0.000 0.474 236 D N 4.210 124.600 120.400 -0.018 0.000 2.417 236 D HA 0.262 4.904 4.640 0.003 0.000 0.250 236 D C 0.219 176.510 176.300 -0.015 0.000 1.166 236 D CA 0.461 54.452 54.000 -0.015 0.000 0.881 236 D CB 0.843 41.635 40.800 -0.014 0.000 1.164 236 D HN 0.814 nan 8.370 nan 0.000 0.467 237 Q N 0.000 119.793 119.800 -0.013 0.000 2.315 237 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 237 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 237 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481