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_S 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 0.000 174.602 174.600 0.003 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.272 nan 4.420 nan 0.000 0.219 9 P C 1.412 178.719 177.300 0.012 0.000 1.158 9 P CA 1.991 65.093 63.100 0.003 0.000 0.895 9 P CB 0.172 31.876 31.700 0.006 0.000 0.792 10 E N -0.550 119.661 120.200 0.018 0.000 2.028 10 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 10 E C 2.393 179.012 176.600 0.033 0.000 0.988 10 E CA 0.852 57.269 56.400 0.029 0.000 0.799 10 E CB -0.416 29.300 29.700 0.026 0.000 0.755 10 E HN 0.118 nan 8.360 nan 0.000 0.447 11 Q N -0.127 119.687 119.800 0.024 0.000 2.167 11 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 11 Q C 2.031 178.043 176.000 0.020 0.000 0.970 11 Q CA 1.173 56.990 55.803 0.024 0.000 0.855 11 Q CB -0.085 28.663 28.738 0.016 0.000 0.911 11 Q HN 0.380 nan 8.270 nan 0.000 0.438 12 A N 0.838 123.662 122.820 0.008 0.000 1.883 12 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 12 A C 1.987 179.562 177.584 -0.015 0.000 1.186 12 A CA 1.619 53.649 52.037 -0.011 0.000 0.624 12 A CB -0.469 18.517 19.000 -0.023 0.000 0.822 12 A HN 0.341 nan 8.150 nan 0.000 0.444 13 M N -0.602 119.003 119.600 0.009 0.000 2.279 13 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 13 M C 2.051 178.435 176.300 0.140 0.000 1.062 13 M CA 1.288 56.618 55.300 0.049 0.000 1.099 13 M CB -1.235 31.437 32.600 0.119 0.000 1.394 13 M HN 0.416 nan 8.290 nan 0.000 0.426 14 R N -0.163 120.399 120.500 0.104 0.000 2.090 14 R HA -0.061 4.279 4.340 -0.001 0.000 0.228 14 R C 2.126 178.486 176.300 0.101 0.000 1.110 14 R CA 0.836 57.006 56.100 0.117 0.000 0.973 14 R CB -0.094 30.252 30.300 0.078 0.000 0.869 14 R HN 0.483 nan 8.270 nan 0.000 0.440 15 E N 0.308 120.541 120.200 0.055 0.000 2.072 15 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 15 E C 2.032 178.652 176.600 0.032 0.000 0.985 15 E CA 0.811 57.230 56.400 0.031 0.000 0.801 15 E CB 0.110 29.812 29.700 0.004 0.000 0.750 15 E HN 0.228 nan 8.360 nan 0.000 0.452 16 R N 0.719 121.225 120.500 0.011 0.000 2.070 16 R HA -0.084 4.256 4.340 -0.001 0.000 0.233 16 R C 2.500 178.937 176.300 0.227 0.000 1.137 16 R CA 1.291 57.374 56.100 -0.028 0.000 0.945 16 R CB -1.118 28.928 30.300 -0.423 0.000 0.845 16 R HN 0.095 nan 8.270 nan 0.000 0.430 17 S N 1.695 117.671 115.700 0.461 0.000 2.359 17 S HA -0.183 4.286 4.470 -0.001 0.000 0.223 17 S C 1.805 176.464 174.600 0.099 0.000 1.039 17 S CA 1.196 59.687 58.200 0.484 0.000 1.042 17 S CB -0.260 63.205 63.200 0.441 0.000 0.915 17 S HN 0.268 nan 8.310 nan 0.000 0.439 18 E N 1.297 121.551 120.200 0.090 0.000 2.033 18 E HA -0.153 4.197 4.350 -0.001 0.000 0.199 18 E C 2.117 178.697 176.600 -0.033 0.000 1.011 18 E CA 1.104 57.518 56.400 0.022 0.000 0.815 18 E CB -0.694 29.026 29.700 0.033 0.000 0.755 18 E HN 0.480 nan 8.360 nan 0.000 0.451 19 L N 0.383 121.594 121.223 -0.020 0.000 1.997 19 L HA -0.292 4.048 4.340 -0.001 0.000 0.216 19 L C 2.360 179.179 176.870 -0.083 0.000 1.074 19 L CA 2.204 57.024 54.840 -0.035 0.000 0.763 19 L CB -0.365 41.684 42.059 -0.016 0.000 0.890 19 L HN 0.127 nan 8.230 nan 0.000 0.434 20 A N -0.429 122.299 122.820 -0.153 0.000 1.858 20 A HA -0.255 4.065 4.320 -0.001 0.000 0.216 20 A C 2.427 179.784 177.584 -0.378 0.000 1.190 20 A CA 1.757 53.609 52.037 -0.309 0.000 0.617 20 A CB -0.768 17.864 19.000 -0.613 0.000 0.827 20 A HN 0.462 nan 8.150 nan 0.000 0.443 21 R N 0.022 120.248 120.500 -0.456 0.000 2.103 21 R HA -0.167 4.173 4.340 -0.001 0.000 0.242 21 R C 2.126 178.367 176.300 -0.097 0.000 1.142 21 R CA 2.035 57.988 56.100 -0.245 0.000 0.960 21 R CB -0.338 29.895 30.300 -0.113 0.000 0.858 21 R HN 0.611 nan 8.270 nan 0.000 0.439 22 K N -1.248 119.106 120.400 -0.077 0.000 2.025 22 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 22 K C 2.128 178.712 176.600 -0.027 0.000 1.049 22 K CA 1.300 57.566 56.287 -0.034 0.000 0.933 22 K CB -0.423 32.062 32.500 -0.025 0.000 0.714 22 K HN 0.291 nan 8.250 nan 0.000 0.438 23 G N 2.218 110.995 108.800 -0.038 0.000 2.469 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 23 G C 1.445 176.347 174.900 0.004 0.000 1.150 23 G CA 0.891 45.982 45.100 -0.016 0.000 0.763 23 G HN 0.081 nan 8.290 nan 0.000 0.561 24 I N 1.923 122.489 120.570 -0.008 0.000 2.163 24 I HA -0.165 4.004 4.170 -0.001 0.000 0.243 24 I C 3.251 179.385 176.117 0.027 0.000 1.085 24 I CA 1.277 62.590 61.300 0.023 0.000 1.347 24 I CB -1.597 36.418 38.000 0.024 0.000 1.044 24 I HN 0.270 nan 8.210 nan 0.000 0.408 25 A N 2.224 125.053 122.820 0.015 0.000 1.858 25 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 25 A C 2.413 180.010 177.584 0.022 0.000 1.190 25 A CA 2.017 54.066 52.037 0.019 0.000 0.617 25 A CB -0.773 18.235 19.000 0.013 0.000 0.827 25 A HN 0.570 nan 8.150 nan 0.000 0.443 26 R N -0.284 120.227 120.500 0.018 0.000 2.285 26 R HA 0.254 4.593 4.340 -0.001 0.000 0.213 26 R C 0.987 177.305 176.300 0.031 0.000 1.068 26 R CA 0.694 56.806 56.100 0.020 0.000 1.004 26 R CB -0.695 29.614 30.300 0.014 0.000 0.873 26 R HN 0.385 nan 8.270 nan 0.000 0.467 27 A N 1.872 124.717 122.820 0.042 0.000 2.313 27 A HA 0.263 4.583 4.320 -0.001 0.000 0.261 27 A C -0.206 177.411 177.584 0.054 0.000 1.090 27 A CA -0.609 51.465 52.037 0.061 0.000 0.807 27 A CB 0.475 19.527 19.000 0.087 0.000 1.055 27 A HN 0.261 nan 8.150 nan 0.000 0.492 28 K N 0.173 120.612 120.400 0.064 0.000 2.136 28 K HA 0.349 4.669 4.320 -0.001 0.000 0.237 28 K C -0.179 176.447 176.600 0.044 0.000 1.048 28 K CA -0.050 56.267 56.287 0.051 0.000 0.880 28 K CB 0.229 32.763 32.500 0.057 0.000 1.105 28 K HN 0.549 nan 8.250 nan 0.000 0.507 29 S N 0.318 116.039 115.700 0.035 0.000 2.509 29 S HA 0.438 4.907 4.470 -0.001 0.000 0.297 29 S C -0.743 173.873 174.600 0.026 0.000 1.118 29 S CA -0.889 57.328 58.200 0.028 0.000 1.074 29 S CB 1.461 64.677 63.200 0.027 0.000 1.038 29 S HN 0.284 nan 8.310 nan 0.000 0.498 30 V N 2.889 122.815 119.914 0.020 0.000 2.709 30 V HA 0.637 4.756 4.120 -0.001 0.000 0.308 30 V C -0.836 175.286 176.094 0.047 0.000 1.062 30 V CA -0.649 61.664 62.300 0.022 0.000 0.901 30 V CB 1.972 33.778 31.823 -0.029 0.000 1.003 30 V HN 0.655 nan 8.190 nan 0.000 0.425 31 V N 2.604 122.565 119.914 0.078 0.000 2.709 31 V HA 0.925 5.044 4.120 -0.001 0.000 0.308 31 V C -0.077 176.106 176.094 0.149 0.000 1.062 31 V CA -0.456 61.903 62.300 0.099 0.000 0.901 31 V CB 1.981 33.844 31.823 0.068 0.000 1.003 31 V HN 1.096 nan 8.190 nan 0.000 0.425 32 A N 4.936 127.848 122.820 0.153 0.000 2.386 32 A HA 1.055 5.374 4.320 -0.001 0.000 0.311 32 A C -1.327 176.314 177.584 0.096 0.000 1.068 32 A CA -0.523 51.584 52.037 0.116 0.000 0.743 32 A CB 1.647 20.752 19.000 0.176 0.000 1.258 32 A HN 1.228 nan 8.150 nan 0.000 0.429 33 L N -1.124 120.132 121.223 0.055 0.000 2.540 33 L HA 0.923 5.262 4.340 -0.001 0.000 0.256 33 L C -0.124 176.854 176.870 0.180 0.000 1.001 33 L CA -0.939 54.001 54.840 0.167 0.000 0.843 33 L CB 1.086 43.303 42.059 0.263 0.000 1.436 33 L HN 0.976 nan 8.230 nan 0.000 0.410 34 A N 1.082 124.069 122.820 0.278 0.000 2.363 34 A HA 0.739 5.058 4.320 -0.001 0.000 0.270 34 A C -0.873 176.922 177.584 0.352 0.000 1.121 34 A CA -0.069 52.127 52.037 0.264 0.000 0.800 34 A CB -0.016 19.109 19.000 0.208 0.000 1.052 34 A HN 1.189 nan 8.150 nan 0.000 0.493 35 Y N -0.931 119.403 120.300 0.057 0.000 2.644 35 Y HA 0.614 5.164 4.550 -0.001 0.000 0.338 35 Y C 0.961 176.858 175.900 -0.005 0.000 1.119 35 Y CA -0.480 57.624 58.100 0.007 0.000 1.060 35 Y CB 0.874 39.324 38.460 -0.017 0.000 1.294 35 Y HN 0.758 nan 8.280 nan 0.000 0.472 36 A N 1.372 124.066 122.820 -0.209 0.000 1.909 36 A HA -0.206 4.113 4.320 -0.001 0.000 0.221 36 A C 1.980 179.231 177.584 -0.555 0.000 1.223 36 A CA 2.887 54.753 52.037 -0.284 0.000 0.658 36 A CB -1.817 17.128 19.000 -0.092 0.000 0.831 36 A HN 1.357 nan 8.150 nan 0.000 0.462 37 G N -2.851 105.265 108.800 -1.142 0.000 2.650 37 G HA2 0.384 4.344 3.960 -0.001 0.000 0.214 37 G HA3 0.384 4.344 3.960 -0.001 0.000 0.214 37 G C 0.940 175.417 174.900 -0.705 0.000 1.136 37 G CA 1.122 45.737 45.100 -0.809 0.000 0.789 37 G HN 1.592 nan 8.290 nan 0.000 0.536 38 G N -1.512 106.716 108.800 -0.954 0.000 1.884 38 G HA2 0.165 4.124 3.960 -0.001 0.000 0.053 38 G HA3 0.165 4.124 3.960 -0.001 0.000 0.053 38 G C -1.205 173.623 174.900 -0.120 0.000 0.780 38 G CA 0.097 44.999 45.100 -0.330 0.000 1.118 38 G HN 0.680 nan 8.290 nan 0.000 0.344 39 V N 1.164 121.132 119.914 0.090 0.000 2.760 39 V HA 0.731 4.851 4.120 -0.001 0.000 0.309 39 V C -1.022 175.047 176.094 -0.041 0.000 1.077 39 V CA -0.589 61.733 62.300 0.037 0.000 0.910 39 V CB 1.765 33.470 31.823 -0.197 0.000 1.008 39 V HN 0.950 nan 8.190 nan 0.000 0.424 40 L N 4.608 125.750 121.223 -0.136 0.000 2.307 40 L HA 0.733 5.073 4.340 -0.001 0.000 0.284 40 L C -1.357 175.336 176.870 -0.296 0.000 1.023 40 L CA 0.064 54.754 54.840 -0.250 0.000 0.810 40 L CB 1.132 43.019 42.059 -0.287 0.000 1.231 40 L HN 0.443 nan 8.230 nan 0.000 0.423 41 F N 5.105 125.065 119.950 0.018 0.000 2.402 41 F HA 0.637 5.163 4.527 -0.001 0.000 0.355 41 F C -0.191 175.614 175.800 0.009 0.000 1.123 41 F CA -0.697 57.324 58.000 0.036 0.000 1.021 41 F CB 1.833 40.883 39.000 0.083 0.000 1.160 41 F HN 0.137 nan 8.300 nan 0.000 0.451 42 V N 3.031 123.064 119.914 0.199 0.000 2.577 42 V HA 0.888 5.007 4.120 -0.001 0.000 0.303 42 V C -0.698 175.452 176.094 0.094 0.000 1.042 42 V CA -0.792 61.571 62.300 0.106 0.000 0.872 42 V CB 1.660 33.509 31.823 0.045 0.000 0.998 42 V HN 0.872 nan 8.190 nan 0.000 0.423 43 A N 3.777 126.641 122.820 0.074 0.000 2.520 43 A HA 0.769 5.089 4.320 -0.001 0.000 0.298 43 A C -0.524 177.088 177.584 0.047 0.000 1.051 43 A CA -0.764 51.306 52.037 0.055 0.000 0.690 43 A CB 1.372 20.401 19.000 0.048 0.000 1.281 43 A HN 0.959 nan 8.150 nan 0.000 0.402 44 E N 1.394 121.617 120.200 0.038 0.000 2.257 44 E HA 0.399 4.748 4.350 -0.001 0.000 0.278 44 E C -0.621 176.004 176.600 0.041 0.000 1.049 44 E CA -0.352 56.068 56.400 0.034 0.000 0.876 44 E CB 0.628 30.343 29.700 0.026 0.000 1.035 44 E HN 0.399 nan 8.360 nan 0.000 0.419 45 N N 4.487 123.209 118.700 0.037 0.000 2.629 45 N HA 0.176 4.915 4.740 -0.001 0.000 0.277 45 N C -2.259 173.263 175.510 0.020 0.000 1.188 45 N CA -2.045 51.027 53.050 0.037 0.000 0.835 45 N CB 1.639 40.158 38.487 0.054 0.000 1.420 45 N HN 0.230 nan 8.380 nan 0.000 0.542 46 P HA -0.053 nan 4.420 nan 0.000 0.219 46 P C 0.478 177.774 177.300 -0.008 0.000 1.150 46 P CA 0.546 63.647 63.100 0.001 0.000 0.814 46 P CB 0.189 31.888 31.700 -0.002 0.000 0.787 47 S N 0.332 116.019 115.700 -0.021 0.000 2.563 47 S HA 0.005 4.474 4.470 -0.001 0.000 0.284 47 S C 1.508 176.094 174.600 -0.023 0.000 1.331 47 S CA -0.317 57.859 58.200 -0.040 0.000 1.047 47 S CB 0.538 63.685 63.200 -0.088 0.000 0.859 47 S HN 0.142 nan 8.310 nan 0.000 0.514 48 R N 2.007 122.493 120.500 -0.024 0.000 2.173 48 R HA 0.146 4.485 4.340 -0.001 0.000 0.208 48 R C 1.674 177.972 176.300 -0.003 0.000 1.035 48 R CA 1.044 57.140 56.100 -0.007 0.000 1.004 48 R CB -0.331 29.966 30.300 -0.006 0.000 0.917 48 R HN 0.600 nan 8.270 nan 0.000 0.462 49 S N 0.896 116.580 115.700 -0.027 0.000 2.665 49 S HA 0.253 4.722 4.470 -0.001 0.000 0.240 49 S C 0.722 175.297 174.600 -0.041 0.000 1.081 49 S CA -0.541 57.648 58.200 -0.019 0.000 0.887 49 S CB 0.088 63.275 63.200 -0.022 0.000 0.805 49 S HN 0.058 nan 8.310 nan 0.000 0.486 50 L N 3.000 124.134 121.223 -0.147 0.000 2.448 50 L HA 0.307 4.647 4.340 -0.001 0.000 0.278 50 L C -0.081 176.729 176.870 -0.100 0.000 1.201 50 L CA -0.021 54.608 54.840 -0.352 0.000 1.036 50 L CB -0.490 41.154 42.059 -0.692 0.000 1.325 50 L HN 0.244 nan 8.230 nan 0.000 0.441 51 Q N 1.870 121.759 119.800 0.147 0.000 2.259 51 Q HA 0.220 4.559 4.340 -0.001 0.000 0.246 51 Q C 0.421 176.694 176.000 0.455 0.000 0.920 51 Q CA -0.275 55.678 55.803 0.250 0.000 0.895 51 Q CB 1.871 30.736 28.738 0.211 0.000 1.220 51 Q HN 0.381 nan 8.270 nan 0.000 0.439 52 K N 1.182 121.774 120.400 0.320 0.000 2.355 52 K HA 0.282 4.601 4.320 -0.001 0.000 0.198 52 K C -0.271 176.381 176.600 0.086 0.000 1.039 52 K CA 0.260 56.690 56.287 0.238 0.000 1.075 52 K CB 0.714 33.271 32.500 0.095 0.000 0.870 52 K HN 0.449 nan 8.250 nan 0.000 0.540 53 I N 0.153 120.802 120.570 0.131 0.000 2.498 53 I HA 0.194 4.363 4.170 -0.001 0.000 0.290 53 I C -0.678 175.534 176.117 0.158 0.000 1.032 53 I CA -0.608 60.720 61.300 0.046 0.000 1.073 53 I CB 2.228 40.226 38.000 -0.004 0.000 1.251 53 I HN -0.173 nan 8.210 nan 0.000 0.426 54 S N 4.064 119.814 115.700 0.083 0.000 2.579 54 S HA 0.373 4.843 4.470 -0.001 0.000 0.272 54 S C -1.166 173.129 174.600 -0.508 0.000 1.141 54 S CA -0.675 57.452 58.200 -0.122 0.000 0.843 54 S CB 1.762 64.913 63.200 -0.082 0.000 1.122 54 S HN 0.664 nan 8.310 nan 0.000 0.468 55 E N 1.799 121.381 120.200 -1.030 0.000 2.366 55 E HA 0.367 4.717 4.350 -0.001 0.000 0.266 55 E C -0.012 176.441 176.600 -0.246 0.000 1.051 55 E CA -0.261 55.611 56.400 -0.880 0.000 0.884 55 E CB 0.660 29.798 29.700 -0.936 0.000 1.006 55 E HN 0.642 nan 8.360 nan 0.000 0.417 56 L N 2.745 123.955 121.223 -0.022 0.000 2.670 56 L HA 0.279 4.618 4.340 -0.001 0.000 0.177 56 L C 0.011 177.014 176.870 0.221 0.000 1.181 56 L CA -0.115 54.799 54.840 0.123 0.000 0.856 56 L CB 0.310 42.514 42.059 0.243 0.000 1.205 56 L HN 0.562 nan 8.230 nan 0.000 0.506 57 Y N -0.456 119.887 120.300 0.073 0.000 2.705 57 Y HA 0.179 4.728 4.550 -0.001 0.000 0.332 57 Y C 0.610 176.558 175.900 0.079 0.000 1.157 57 Y CA -1.091 57.050 58.100 0.068 0.000 1.091 57 Y CB 0.965 39.476 38.460 0.085 0.000 1.301 57 Y HN 0.027 nan 8.280 nan 0.000 0.488 58 D N 0.398 120.673 120.400 -0.209 0.000 2.412 58 D HA -0.247 4.393 4.640 -0.001 0.000 0.191 58 D C 1.027 177.363 176.300 0.059 0.000 1.019 58 D CA 2.127 56.054 54.000 -0.122 0.000 0.866 58 D CB 0.123 40.800 40.800 -0.205 0.000 0.966 58 D HN 0.426 nan 8.370 nan 0.000 0.459 59 R N -0.547 120.037 120.500 0.140 0.000 2.543 59 R HA 0.311 4.650 4.340 -0.001 0.000 0.323 59 R C -0.044 176.414 176.300 0.263 0.000 1.002 59 R CA -0.153 56.061 56.100 0.190 0.000 1.106 59 R CB 0.660 31.069 30.300 0.182 0.000 1.280 59 R HN 0.104 nan 8.270 nan 0.000 0.549 60 V N 0.132 120.221 119.914 0.292 0.000 2.628 60 V HA 0.855 4.974 4.120 -0.001 0.000 0.306 60 V C -0.552 175.750 176.094 0.347 0.000 1.045 60 V CA -0.655 61.841 62.300 0.326 0.000 0.905 60 V CB 1.989 34.005 31.823 0.321 0.000 0.997 60 V HN 0.360 nan 8.190 nan 0.000 0.436 61 G N 3.910 112.962 108.800 0.421 0.000 2.574 61 G HA2 0.676 4.636 3.960 -0.001 0.000 0.299 61 G HA3 0.676 4.636 3.960 -0.001 0.000 0.299 61 G C -1.981 173.114 174.900 0.325 0.000 1.298 61 G CA -0.605 44.759 45.100 0.440 0.000 0.952 61 G HN 0.675 nan 8.290 nan 0.000 0.477 62 F N 1.094 120.993 119.950 -0.085 0.000 2.495 62 F HA 0.790 5.316 4.527 -0.002 0.000 0.327 62 F C -0.094 175.442 175.800 -0.441 0.000 1.103 62 F CA -0.675 57.226 58.000 -0.165 0.000 0.949 62 F CB 2.217 41.163 39.000 -0.089 0.000 1.142 62 F HN 0.766 nan 8.300 nan 0.000 0.457 63 A N 4.051 126.312 122.820 -0.931 0.000 2.517 63 A HA 0.912 5.231 4.320 -0.001 0.000 0.297 63 A C -1.853 175.220 177.584 -0.853 0.000 1.050 63 A CA -0.090 51.521 52.037 -0.710 0.000 0.694 63 A CB 1.077 19.756 19.000 -0.534 0.000 1.277 63 A HN 1.604 nan 8.150 nan 0.000 0.400 64 A N 0.627 123.010 122.820 -0.729 0.000 2.549 64 A HA 0.966 5.285 4.320 -0.001 0.000 0.297 64 A C -0.378 176.757 177.584 -0.747 0.000 1.061 64 A CA 0.058 51.639 52.037 -0.761 0.000 0.690 64 A CB 1.287 19.783 19.000 -0.839 0.000 1.287 64 A HN 2.537 nan 8.150 nan 0.000 0.402 65 A N 0.263 122.848 122.820 -0.392 0.000 2.340 65 A HA 1.019 5.339 4.320 -0.001 0.000 0.331 65 A C 0.536 178.162 177.584 0.070 0.000 1.140 65 A CA 0.241 52.187 52.037 -0.150 0.000 0.801 65 A CB 1.142 20.114 19.000 -0.046 0.000 1.234 65 A HN 2.888 nan 8.150 nan 0.000 0.469 66 G N 0.341 109.305 108.800 0.272 0.000 2.280 66 G HA2 0.104 4.063 3.960 -0.001 0.000 0.277 66 G HA3 0.104 4.063 3.960 -0.001 0.000 0.277 66 G C -0.487 174.627 174.900 0.358 0.000 1.288 66 G CA -0.323 44.954 45.100 0.296 0.000 1.075 66 G HN 0.894 nan 8.290 nan 0.000 0.480 67 K N 0.553 121.054 120.400 0.169 0.000 2.382 67 K HA 0.353 4.672 4.320 -0.001 0.000 0.286 67 K C 1.313 177.780 176.600 -0.221 0.000 1.062 67 K CA -0.061 56.230 56.287 0.007 0.000 1.000 67 K CB -0.017 32.437 32.500 -0.077 0.000 0.954 67 K HN 0.472 nan 8.250 nan 0.000 0.470 68 F N 5.784 125.466 119.950 -0.447 0.000 2.025 68 F HA -0.372 4.154 4.527 -0.002 0.000 0.297 68 F C 2.065 177.352 175.800 -0.855 0.000 1.132 68 F CA 2.501 59.903 58.000 -0.998 0.000 1.191 68 F CB -0.347 38.364 39.000 -0.481 0.000 0.963 68 F HN 0.812 nan 8.300 nan 0.000 0.481 69 N N 0.519 118.941 118.700 -0.465 0.000 2.247 69 N HA -0.261 4.478 4.740 -0.001 0.000 0.189 69 N C 1.393 176.610 175.510 -0.489 0.000 1.009 69 N CA 2.106 54.891 53.050 -0.441 0.000 0.872 69 N CB -0.824 37.561 38.487 -0.170 0.000 0.980 69 N HN 0.616 nan 8.380 nan 0.000 0.436 70 E N 0.126 120.008 120.200 -0.530 0.000 2.021 70 E HA -0.088 4.261 4.350 -0.001 0.000 0.189 70 E C 1.955 178.416 176.600 -0.232 0.000 0.980 70 E CA 1.273 57.335 56.400 -0.563 0.000 0.803 70 E CB -0.384 28.827 29.700 -0.814 0.000 0.766 70 E HN 0.579 nan 8.360 nan 0.000 0.449 71 F N 1.595 121.456 119.950 -0.148 0.000 2.259 71 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 71 F C 1.673 177.391 175.800 -0.137 0.000 1.088 71 F CA 1.121 59.116 58.000 -0.008 0.000 1.358 71 F CB -0.727 38.329 39.000 0.094 0.000 1.040 71 F HN -0.106 nan 8.300 nan 0.000 0.505 72 D N 0.514 120.583 120.400 -0.552 0.000 2.178 72 D HA -0.226 4.414 4.640 -0.001 0.000 0.201 72 D C 2.111 178.242 176.300 -0.281 0.000 0.980 72 D CA 1.265 54.945 54.000 -0.533 0.000 0.842 72 D CB -0.355 39.730 40.800 -1.191 0.000 0.948 72 D HN 0.232 nan 8.370 nan 0.000 0.472 73 N N 0.203 118.781 118.700 -0.202 0.000 2.039 73 N HA -0.134 4.605 4.740 -0.001 0.000 0.193 73 N C 1.986 177.525 175.510 0.049 0.000 1.044 73 N CA 1.071 54.096 53.050 -0.041 0.000 0.847 73 N CB -0.397 38.119 38.487 0.049 0.000 1.030 73 N HN 0.286 nan 8.380 nan 0.000 0.422 74 L N 0.887 122.203 121.223 0.155 0.000 2.042 74 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 74 L C 2.818 179.789 176.870 0.168 0.000 1.076 74 L CA 1.213 56.210 54.840 0.261 0.000 0.749 74 L CB -0.519 41.727 42.059 0.312 0.000 0.893 74 L HN 0.250 nan 8.230 nan 0.000 0.432 75 R N 0.611 120.982 120.500 -0.214 0.000 2.097 75 R HA -0.214 4.125 4.340 -0.001 0.000 0.236 75 R C 2.518 178.674 176.300 -0.240 0.000 1.135 75 R CA 1.884 57.577 56.100 -0.677 0.000 0.934 75 R CB -0.181 29.590 30.300 -0.880 0.000 0.846 75 R HN 0.291 nan 8.270 nan 0.000 0.431 76 R N -0.625 119.790 120.500 -0.142 0.000 2.096 76 R HA -0.124 4.215 4.340 -0.001 0.000 0.240 76 R C 2.452 178.752 176.300 -0.001 0.000 1.139 76 R CA 1.494 57.556 56.100 -0.063 0.000 0.952 76 R CB -0.758 29.512 30.300 -0.050 0.000 0.854 76 R HN 0.468 nan 8.270 nan 0.000 0.436 77 G N 0.352 109.175 108.800 0.039 0.000 2.476 77 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 77 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 77 G C 1.521 176.456 174.900 0.059 0.000 1.164 77 G CA 1.041 46.177 45.100 0.059 0.000 0.768 77 G HN 0.478 nan 8.290 nan 0.000 0.560 78 G N 1.252 110.106 108.800 0.091 0.000 2.514 78 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 78 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 78 G C 1.786 176.758 174.900 0.120 0.000 1.198 78 G CA 1.077 46.224 45.100 0.077 0.000 0.780 78 G HN 0.437 nan 8.290 nan 0.000 0.565 79 I N 0.140 120.758 120.570 0.079 0.000 2.194 79 I HA -0.249 3.921 4.170 -0.001 0.000 0.246 79 I C 3.007 179.169 176.117 0.075 0.000 1.093 79 I CA 1.324 62.668 61.300 0.073 0.000 1.355 79 I CB -0.260 37.749 38.000 0.016 0.000 1.046 79 I HN 0.120 nan 8.210 nan 0.000 0.413 80 Q N 0.139 119.975 119.800 0.060 0.000 2.030 80 Q HA -0.248 4.092 4.340 -0.001 0.000 0.204 80 Q C 2.268 178.301 176.000 0.056 0.000 0.986 80 Q CA 2.091 57.923 55.803 0.050 0.000 0.843 80 Q CB -0.573 28.194 28.738 0.048 0.000 0.904 80 Q HN 0.490 nan 8.270 nan 0.000 0.420 81 F N 0.754 120.670 119.950 -0.056 0.000 2.046 81 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 81 F C 2.185 177.931 175.800 -0.090 0.000 1.123 81 F CA 1.877 59.830 58.000 -0.079 0.000 1.199 81 F CB -0.630 38.290 39.000 -0.134 0.000 0.972 81 F HN 0.090 nan 8.300 nan 0.000 0.474 82 A N 0.148 122.936 122.820 -0.052 0.000 1.865 82 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 82 A C 2.090 179.448 177.584 -0.376 0.000 1.191 82 A CA 2.108 53.976 52.037 -0.282 0.000 0.623 82 A CB -1.262 17.683 19.000 -0.092 0.000 0.826 82 A HN 0.505 nan 8.150 nan 0.000 0.444 83 D N -0.384 119.987 120.400 -0.049 0.000 2.133 83 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 83 D C 2.272 178.575 176.300 0.006 0.000 0.997 83 D CA 2.227 56.287 54.000 0.100 0.000 0.840 83 D CB -0.617 40.248 40.800 0.107 0.000 0.947 83 D HN 0.612 nan 8.370 nan 0.000 0.452 84 T N -0.186 114.313 114.554 -0.091 0.000 2.770 84 T HA -0.078 4.272 4.350 -0.001 0.000 0.263 84 T C 2.013 176.646 174.700 -0.112 0.000 1.039 84 T CA 0.401 62.457 62.100 -0.073 0.000 1.142 84 T CB -0.029 68.786 68.868 -0.088 0.000 0.868 84 T HN -0.016 nan 8.240 nan 0.000 0.435 85 R N 1.366 121.679 120.500 -0.312 0.000 2.094 85 R HA -0.094 4.245 4.340 -0.001 0.000 0.239 85 R C 2.881 179.141 176.300 -0.066 0.000 1.137 85 R CA 2.023 57.963 56.100 -0.267 0.000 0.943 85 R CB -1.365 28.573 30.300 -0.603 0.000 0.850 85 R HN 0.570 nan 8.270 nan 0.000 0.433 86 G N -0.584 108.116 108.800 -0.167 0.000 2.469 86 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.219 86 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.219 86 G C 1.415 176.387 174.900 0.120 0.000 1.150 86 G CA 0.977 46.084 45.100 0.012 0.000 0.763 86 G HN 0.456 nan 8.290 nan 0.000 0.561 87 Y N 1.877 122.169 120.300 -0.012 0.000 2.263 87 Y HA 0.184 4.734 4.550 -0.001 0.000 0.292 87 Y C 2.846 178.685 175.900 -0.102 0.000 1.130 87 Y CA 0.939 59.022 58.100 -0.029 0.000 1.179 87 Y CB -0.258 38.179 38.460 -0.037 0.000 0.998 87 Y HN 0.245 nan 8.280 nan 0.000 0.532 88 A N -1.018 121.684 122.820 -0.196 0.000 1.930 88 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 88 A C 1.150 178.335 177.584 -0.666 0.000 1.175 88 A CA 1.705 53.441 52.037 -0.501 0.000 0.627 88 A CB -0.685 17.943 19.000 -0.619 0.000 0.815 88 A HN 0.551 nan 8.150 nan 0.000 0.443 89 Y N -1.807 118.419 120.300 -0.123 0.000 2.844 89 Y HA 0.500 5.049 4.550 -0.001 0.000 0.130 89 Y C 0.277 176.134 175.900 -0.072 0.000 0.874 89 Y CA -0.189 57.856 58.100 -0.092 0.000 1.804 89 Y CB 0.009 38.426 38.460 -0.072 0.000 1.191 89 Y HN 0.230 nan 8.280 nan 0.000 0.336 90 D N -1.703 118.807 120.400 0.184 0.000 2.661 90 D HA 0.346 4.985 4.640 -0.001 0.000 0.228 90 D C 0.328 176.725 176.300 0.162 0.000 1.183 90 D CA -0.518 53.555 54.000 0.122 0.000 0.844 90 D CB 1.483 42.344 40.800 0.102 0.000 1.555 90 D HN 0.095 nan 8.370 nan 0.000 0.453 91 R N 0.924 121.548 120.500 0.208 0.000 2.119 91 R HA -0.205 4.135 4.340 -0.001 0.000 0.246 91 R C 1.558 178.053 176.300 0.325 0.000 1.146 91 R CA 1.175 57.492 56.100 0.362 0.000 0.962 91 R CB -0.161 30.281 30.300 0.236 0.000 0.863 91 R HN 0.281 nan 8.270 nan 0.000 0.442 92 R N 0.922 121.558 120.500 0.227 0.000 2.285 92 R HA -0.068 4.271 4.340 -0.001 0.000 0.213 92 R C 0.785 177.209 176.300 0.205 0.000 1.068 92 R CA 1.051 57.313 56.100 0.271 0.000 1.004 92 R CB 0.029 30.467 30.300 0.230 0.000 0.873 92 R HN 0.229 nan 8.270 nan 0.000 0.467 93 D N -0.749 119.725 120.400 0.123 0.000 2.349 93 D HA 0.036 4.675 4.640 -0.001 0.000 0.214 93 D C -0.437 175.858 176.300 -0.008 0.000 1.063 93 D CA 0.207 54.223 54.000 0.028 0.000 0.847 93 D CB 0.606 41.385 40.800 -0.034 0.000 0.933 93 D HN -0.043 nan 8.370 nan 0.000 0.513 94 V N 1.387 121.313 119.914 0.020 0.000 2.465 94 V HA 0.173 4.292 4.120 -0.001 0.000 0.279 94 V C 1.479 177.632 176.094 0.098 0.000 1.045 94 V CA 0.027 62.305 62.300 -0.037 0.000 0.938 94 V CB 1.674 33.319 31.823 -0.297 0.000 0.986 94 V HN 0.143 nan 8.190 nan 0.000 0.467 95 T N -0.449 114.163 114.554 0.098 0.000 2.958 95 T HA 0.298 4.647 4.350 -0.001 0.000 0.256 95 T C 1.499 176.306 174.700 0.178 0.000 0.983 95 T CA 1.051 63.234 62.100 0.137 0.000 0.924 95 T CB 0.614 69.535 68.868 0.087 0.000 1.136 95 T HN 1.448 nan 8.240 nan 0.000 0.506 96 G N 2.405 111.302 108.800 0.162 0.000 2.412 96 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.252 96 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.252 96 G C 1.259 176.214 174.900 0.090 0.000 1.038 96 G CA 0.797 46.018 45.100 0.201 0.000 0.628 96 G HN 0.651 nan 8.290 nan 0.000 0.531 97 R N 0.897 121.413 120.500 0.028 0.000 2.081 97 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 97 R C 2.522 178.668 176.300 -0.257 0.000 1.131 97 R CA 2.315 58.206 56.100 -0.349 0.000 0.960 97 R CB -0.537 29.697 30.300 -0.111 0.000 0.856 97 R HN 0.683 nan 8.270 nan 0.000 0.436 98 Q N 0.197 119.945 119.800 -0.087 0.000 2.030 98 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 98 Q C 2.317 178.227 176.000 -0.149 0.000 0.986 98 Q CA 1.863 57.632 55.803 -0.057 0.000 0.843 98 Q CB -0.184 28.610 28.738 0.093 0.000 0.904 98 Q HN 0.231 nan 8.270 nan 0.000 0.420 99 L N 0.310 121.484 121.223 -0.083 0.000 2.083 99 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 99 L C 2.392 179.169 176.870 -0.156 0.000 1.083 99 L CA 1.530 56.259 54.840 -0.184 0.000 0.752 99 L CB -0.705 41.383 42.059 0.048 0.000 0.899 99 L HN 0.198 nan 8.230 nan 0.000 0.433 100 A N -0.118 122.654 122.820 -0.080 0.000 1.883 100 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 100 A C 2.175 179.684 177.584 -0.126 0.000 1.186 100 A CA 2.047 54.036 52.037 -0.080 0.000 0.624 100 A CB -0.658 18.100 19.000 -0.404 0.000 0.822 100 A HN 0.505 nan 8.150 nan 0.000 0.444 101 N N 0.259 118.830 118.700 -0.214 0.000 2.025 101 N HA -0.149 4.591 4.740 -0.001 0.000 0.194 101 N C 1.838 177.221 175.510 -0.211 0.000 1.044 101 N CA 1.844 54.779 53.050 -0.191 0.000 0.851 101 N CB -0.823 37.551 38.487 -0.188 0.000 1.036 101 N HN 0.258 nan 8.380 nan 0.000 0.422 102 V N 1.187 120.885 119.914 -0.361 0.000 2.278 102 V HA -0.265 3.854 4.120 -0.001 0.000 0.251 102 V C 2.064 177.969 176.094 -0.315 0.000 1.062 102 V CA 1.624 63.627 62.300 -0.495 0.000 1.038 102 V CB -0.840 30.400 31.823 -0.971 0.000 0.646 102 V HN 0.222 nan 8.190 nan 0.000 0.447 103 Y N 0.512 120.713 120.300 -0.165 0.000 2.200 103 Y HA -0.103 4.446 4.550 -0.001 0.000 0.290 103 Y C 2.533 178.382 175.900 -0.084 0.000 1.137 103 Y CA 0.965 59.015 58.100 -0.083 0.000 1.163 103 Y CB -1.201 37.247 38.460 -0.019 0.000 0.988 103 Y HN 0.190 nan 8.280 nan 0.000 0.518 104 A N -0.556 122.295 122.820 0.052 0.000 1.933 104 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 104 A C 2.136 179.697 177.584 -0.040 0.000 1.175 104 A CA 1.796 53.824 52.037 -0.016 0.000 0.628 104 A CB -0.642 18.326 19.000 -0.053 0.000 0.814 104 A HN 0.381 nan 8.150 nan 0.000 0.444 105 Q N -0.404 119.357 119.800 -0.064 0.000 2.020 105 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 105 Q C 2.214 178.182 176.000 -0.053 0.000 0.982 105 Q CA 2.472 58.233 55.803 -0.070 0.000 0.838 105 Q CB -0.829 27.846 28.738 -0.106 0.000 0.899 105 Q HN 0.648 nan 8.270 nan 0.000 0.423 106 T N 0.728 115.251 114.554 -0.053 0.000 2.622 106 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 106 T C 1.781 176.450 174.700 -0.052 0.000 1.047 106 T CA 1.418 63.489 62.100 -0.049 0.000 1.159 106 T CB -0.481 68.377 68.868 -0.016 0.000 0.863 106 T HN 0.199 nan 8.240 nan 0.000 0.422 107 L N 0.762 121.974 121.223 -0.017 0.000 2.127 107 L HA -0.066 4.273 4.340 -0.001 0.000 0.211 107 L C 2.952 179.837 176.870 0.025 0.000 1.089 107 L CA 1.237 56.071 54.840 -0.010 0.000 0.757 107 L CB -1.046 41.031 42.059 0.029 0.000 0.899 107 L HN 0.406 nan 8.230 nan 0.000 0.434 108 G N -0.331 108.470 108.800 0.003 0.000 2.459 108 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 108 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 108 G C 1.539 176.481 174.900 0.069 0.000 1.183 108 G CA 1.337 46.451 45.100 0.024 0.000 0.776 108 G HN 0.332 nan 8.290 nan 0.000 0.552 109 T N 1.562 116.129 114.554 0.021 0.000 2.652 109 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 109 T C 2.384 177.099 174.700 0.024 0.000 1.039 109 T CA 1.261 63.369 62.100 0.014 0.000 1.153 109 T CB -0.265 68.592 68.868 -0.018 0.000 0.863 109 T HN 0.244 nan 8.240 nan 0.000 0.428 110 I N 0.335 120.902 120.570 -0.005 0.000 2.151 110 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 110 I C 2.140 178.312 176.117 0.092 0.000 1.080 110 I CA 1.497 62.784 61.300 -0.020 0.000 1.339 110 I CB -0.430 37.457 38.000 -0.188 0.000 1.039 110 I HN 0.114 nan 8.210 nan 0.000 0.409 111 F N 1.191 121.148 119.950 0.012 0.000 2.494 111 F HA -0.192 4.336 4.527 0.003 0.000 0.298 111 F C 2.034 177.860 175.800 0.045 0.000 1.106 111 F CA 1.525 59.563 58.000 0.064 0.000 1.452 111 F CB -0.213 38.835 39.000 0.080 0.000 1.085 111 F HN 0.023 nan 8.300 nan 0.000 0.569 112 T N -1.972 112.607 114.554 0.042 0.000 3.151 112 T HA 0.038 4.388 4.350 -0.001 0.000 0.239 112 T C 1.497 176.174 174.700 -0.039 0.000 0.979 112 T CA 0.422 62.510 62.100 -0.021 0.000 1.194 112 T CB -0.066 68.825 68.868 0.038 0.000 0.982 112 T HN -0.066 nan 8.240 nan 0.000 0.428 113 E N 1.620 121.812 120.200 -0.012 0.000 2.033 113 E HA 0.096 4.446 4.350 -0.001 0.000 0.189 113 E C 0.952 177.543 176.600 -0.015 0.000 0.979 113 E CA 0.705 57.097 56.400 -0.014 0.000 0.802 113 E CB -0.122 29.573 29.700 -0.008 0.000 0.763 113 E HN 0.441 nan 8.360 nan 0.000 0.449 114 Q N -0.050 119.747 119.800 -0.006 0.000 2.395 114 Q HA 0.131 4.470 4.340 -0.001 0.000 0.271 114 Q C 1.025 177.025 176.000 -0.000 0.000 1.026 114 Q CA 0.383 56.194 55.803 0.013 0.000 0.900 114 Q CB 1.133 29.899 28.738 0.047 0.000 1.266 114 Q HN 0.208 nan 8.270 nan 0.000 0.430 115 A N 3.508 126.333 122.820 0.009 0.000 1.851 115 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 115 A C 1.002 178.580 177.584 -0.011 0.000 1.195 115 A CA 1.454 53.488 52.037 -0.006 0.000 0.622 115 A CB 0.034 19.035 19.000 0.003 0.000 0.831 115 A HN 0.562 nan 8.150 nan 0.000 0.444 116 K N 0.745 121.159 120.400 0.024 0.000 2.206 116 K HA 0.371 4.690 4.320 -0.001 0.000 0.264 116 K C -3.071 173.591 176.600 0.103 0.000 0.967 116 K CA -2.391 53.917 56.287 0.035 0.000 0.844 116 K CB 1.519 34.039 32.500 0.034 0.000 1.099 116 K HN 0.116 nan 8.250 nan 0.000 0.441 117 P HA 0.069 nan 4.420 nan 0.000 0.274 117 P C -0.640 176.872 177.300 0.354 0.000 1.231 117 P CA -0.301 62.951 63.100 0.254 0.000 0.790 117 P CB 0.300 32.193 31.700 0.321 0.000 0.951 118 Y N 0.656 121.062 120.300 0.177 0.000 2.620 118 Y HA -0.003 4.546 4.550 -0.002 0.000 0.330 118 Y C 1.341 177.325 175.900 0.140 0.000 1.186 118 Y CA 0.341 58.526 58.100 0.141 0.000 1.467 118 Y CB -0.153 38.396 38.460 0.149 0.000 1.262 118 Y HN 0.391 nan 8.280 nan 0.000 0.550 119 E N 3.347 123.616 120.200 0.116 0.000 2.028 119 E HA 0.354 4.703 4.350 -0.001 0.000 0.275 119 E C -0.886 175.787 176.600 0.122 0.000 1.171 119 E CA -0.328 56.115 56.400 0.072 0.000 1.186 119 E CB 0.039 29.745 29.700 0.011 0.000 1.256 119 E HN 0.409 nan 8.360 nan 0.000 0.474 120 V N -1.688 118.345 119.914 0.199 0.000 3.159 120 V HA 0.607 4.726 4.120 -0.001 0.000 0.308 120 V C -0.800 175.397 176.094 0.172 0.000 1.190 120 V CA -1.019 61.411 62.300 0.217 0.000 1.037 120 V CB 2.459 34.460 31.823 0.296 0.000 1.060 120 V HN 0.270 nan 8.190 nan 0.000 0.437 121 E N 1.039 121.285 120.200 0.077 0.000 2.291 121 E HA 0.633 4.982 4.350 -0.001 0.000 0.276 121 E C -2.193 174.337 176.600 -0.118 0.000 0.896 121 E CA -0.660 55.749 56.400 0.015 0.000 0.774 121 E CB 2.306 32.025 29.700 0.032 0.000 1.227 121 E HN 0.705 nan 8.360 nan 0.000 0.413 122 L N 2.403 123.530 121.223 -0.161 0.000 2.322 122 L HA 0.575 4.915 4.340 -0.001 0.000 0.269 122 L C -0.833 175.873 176.870 -0.272 0.000 1.012 122 L CA -0.610 54.027 54.840 -0.340 0.000 0.815 122 L CB 1.862 43.684 42.059 -0.396 0.000 1.295 122 L HN 0.640 nan 8.230 nan 0.000 0.438 123 C N 2.202 121.271 119.300 -0.384 0.000 2.432 123 C HA 0.763 5.222 4.460 -0.001 0.000 0.334 123 C C -0.879 174.037 174.990 -0.123 0.000 1.155 123 C CA -0.551 58.370 59.018 -0.160 0.000 1.335 123 C CB 0.723 28.430 27.740 -0.055 0.000 1.964 123 C HN 0.487 nan 8.230 nan 0.000 0.444 124 V N 5.355 125.323 119.914 0.089 0.000 2.398 124 V HA 0.837 4.957 4.120 -0.001 0.000 0.286 124 V C 0.421 176.709 176.094 0.322 0.000 1.026 124 V CA -0.153 62.294 62.300 0.245 0.000 0.868 124 V CB 1.412 33.440 31.823 0.342 0.000 0.982 124 V HN 1.082 nan 8.190 nan 0.000 0.443 125 A N 3.975 127.010 122.820 0.360 0.000 2.356 125 A HA 0.807 5.126 4.320 -0.001 0.000 0.310 125 A C -0.642 177.112 177.584 0.282 0.000 1.075 125 A CA -0.579 51.624 52.037 0.277 0.000 0.746 125 A CB 1.460 20.630 19.000 0.283 0.000 1.221 125 A HN 0.809 nan 8.150 nan 0.000 0.443 126 E N 1.095 121.410 120.200 0.193 0.000 2.256 126 E HA 0.646 4.996 4.350 -0.001 0.000 0.267 126 E C -1.937 174.744 176.600 0.134 0.000 0.892 126 E CA -0.610 55.912 56.400 0.204 0.000 0.775 126 E CB 2.278 32.118 29.700 0.234 0.000 1.207 126 E HN 0.527 nan 8.360 nan 0.000 0.420 127 V N 3.149 123.157 119.914 0.156 0.000 2.567 127 V HA 0.528 4.647 4.120 -0.001 0.000 0.298 127 V C -0.523 175.661 176.094 0.150 0.000 1.047 127 V CA -0.170 62.196 62.300 0.110 0.000 0.880 127 V CB 1.242 33.112 31.823 0.079 0.000 1.009 127 V HN 0.973 nan 8.190 nan 0.000 0.429 128 A N 5.664 128.555 122.820 0.119 0.000 2.617 128 A HA -0.069 4.250 4.320 -0.001 0.000 0.232 128 A C 0.448 178.185 177.584 0.255 0.000 1.027 128 A CA 0.886 53.010 52.037 0.144 0.000 0.806 128 A CB -0.484 18.549 19.000 0.056 0.000 0.908 128 A HN 1.003 nan 8.150 nan 0.000 0.484 129 H N 0.275 119.393 119.070 0.081 0.000 2.822 129 H HA 0.023 4.578 4.556 -0.001 0.000 0.373 129 H C 1.078 176.482 175.328 0.126 0.000 1.223 129 H CA 0.348 56.463 56.048 0.113 0.000 1.436 129 H CB 0.212 30.037 29.762 0.105 0.000 1.439 129 H HN 0.814 nan 8.280 nan 0.000 0.618 130 Y N 1.850 122.229 120.300 0.132 0.000 1.885 130 Y HA -0.330 4.219 4.550 -0.001 0.000 0.233 130 Y C 2.384 178.321 175.900 0.063 0.000 1.104 130 Y CA 2.196 60.338 58.100 0.071 0.000 1.045 130 Y CB -0.992 37.495 38.460 0.045 0.000 0.906 130 Y HN 0.764 nan 8.280 nan 0.000 0.508 131 G N -0.074 108.657 108.800 -0.116 0.000 2.459 131 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 131 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 131 G C 0.593 175.424 174.900 -0.115 0.000 1.183 131 G CA 0.558 45.525 45.100 -0.223 0.000 0.776 131 G HN 0.558 nan 8.290 nan 0.000 0.552 132 E N 0.973 121.163 120.200 -0.017 0.000 2.641 132 E HA 0.049 4.398 4.350 -0.001 0.000 0.272 132 E C -0.466 176.116 176.600 -0.031 0.000 0.990 132 E CA 0.725 57.118 56.400 -0.012 0.000 0.971 132 E CB 0.221 29.931 29.700 0.016 0.000 0.967 132 E HN 0.279 nan 8.360 nan 0.000 0.464 133 T N 2.356 116.889 114.554 -0.035 0.000 2.847 133 T HA 0.592 4.941 4.350 -0.001 0.000 0.291 133 T C -0.655 174.029 174.700 -0.028 0.000 0.998 133 T CA -1.033 61.045 62.100 -0.035 0.000 0.967 133 T CB 1.621 70.462 68.868 -0.046 0.000 0.954 133 T HN 0.383 nan 8.240 nan 0.000 0.441 134 K N 1.122 121.509 120.400 -0.022 0.000 2.527 134 K HA 0.467 4.786 4.320 -0.001 0.000 0.260 134 K C -0.843 175.745 176.600 -0.020 0.000 0.937 134 K CA -0.870 55.405 56.287 -0.021 0.000 0.826 134 K CB 1.744 34.233 32.500 -0.019 0.000 1.359 134 K HN 0.348 nan 8.250 nan 0.000 0.434 135 R N 3.849 124.335 120.500 -0.024 0.000 2.399 135 R HA 0.158 4.497 4.340 -0.001 0.000 0.324 135 R C -2.089 174.190 176.300 -0.035 0.000 1.030 135 R CA -1.302 54.781 56.100 -0.029 0.000 0.984 135 R CB 0.037 30.316 30.300 -0.035 0.000 0.961 135 R HN 0.557 nan 8.270 nan 0.000 0.433 136 P HA -0.036 nan 4.420 nan 0.000 0.263 136 P C -0.626 176.629 177.300 -0.076 0.000 1.175 136 P CA 0.423 63.504 63.100 -0.032 0.000 0.761 136 P CB 0.648 32.332 31.700 -0.028 0.000 0.794 137 E N 1.695 121.837 120.200 -0.097 0.000 2.212 137 E HA 0.541 4.891 4.350 -0.001 0.000 0.268 137 E C -0.919 175.480 176.600 -0.335 0.000 0.902 137 E CA -0.774 55.478 56.400 -0.246 0.000 0.779 137 E CB 0.990 30.534 29.700 -0.260 0.000 1.172 137 E HN 0.355 nan 8.360 nan 0.000 0.409 138 L N 3.609 124.541 121.223 -0.485 0.000 2.381 138 L HA 0.503 4.842 4.340 -0.001 0.000 0.274 138 L C -1.373 175.192 176.870 -0.508 0.000 0.988 138 L CA -0.936 53.686 54.840 -0.362 0.000 0.824 138 L CB 0.984 42.930 42.059 -0.189 0.000 1.263 138 L HN 0.505 nan 8.230 nan 0.000 0.410 139 Y N 1.445 121.750 120.300 0.009 0.000 2.409 139 Y HA 0.604 5.153 4.550 -0.001 0.000 0.343 139 Y C -0.138 175.746 175.900 -0.027 0.000 0.973 139 Y CA -0.774 57.321 58.100 -0.010 0.000 1.064 139 Y CB 2.070 40.540 38.460 0.016 0.000 1.207 139 Y HN 0.470 nan 8.280 nan 0.000 0.452 140 R N 3.290 123.855 120.500 0.109 0.000 2.393 140 R HA 0.715 5.055 4.340 -0.001 0.000 0.315 140 R C -1.913 174.391 176.300 0.006 0.000 0.952 140 R CA -0.675 55.438 56.100 0.022 0.000 0.842 140 R CB 0.590 30.880 30.300 -0.016 0.000 1.163 140 R HN 0.699 nan 8.270 nan 0.000 0.450 141 I N 3.882 124.437 120.570 -0.025 0.000 2.362 141 I HA 0.243 4.413 4.170 -0.001 0.000 0.289 141 I C 0.623 176.703 176.117 -0.061 0.000 0.994 141 I CA -0.431 60.845 61.300 -0.041 0.000 1.158 141 I CB 1.897 39.887 38.000 -0.017 0.000 1.315 141 I HN 0.631 nan 8.210 nan 0.000 0.451 142 T N 1.488 115.979 114.554 -0.105 0.000 2.824 142 T HA 0.252 4.602 4.350 -0.001 0.000 0.277 142 T C 1.263 175.868 174.700 -0.158 0.000 0.975 142 T CA -0.261 61.757 62.100 -0.137 0.000 0.966 142 T CB 0.485 69.187 68.868 -0.278 0.000 1.054 142 T HN 0.601 nan 8.240 nan 0.000 0.533 143 Y N 0.397 120.658 120.300 -0.064 0.000 2.256 143 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 143 Y C 1.868 177.666 175.900 -0.170 0.000 1.155 143 Y CA 1.368 59.450 58.100 -0.030 0.000 1.203 143 Y CB -0.908 37.574 38.460 0.036 0.000 0.980 143 Y HN 0.684 nan 8.280 nan 0.000 0.530 144 D N -0.323 119.487 120.400 -0.983 0.000 2.340 144 D HA 0.106 4.746 4.640 -0.001 0.000 0.220 144 D C 1.687 177.694 176.300 -0.488 0.000 1.039 144 D CA 0.775 54.114 54.000 -1.101 0.000 0.866 144 D CB 0.013 39.945 40.800 -1.446 0.000 0.913 144 D HN 0.603 nan 8.370 nan 0.000 0.523 145 G N 0.079 108.692 108.800 -0.310 0.000 2.175 145 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.244 145 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.244 145 G C 0.270 175.072 174.900 -0.164 0.000 0.982 145 G CA 0.159 45.161 45.100 -0.163 0.000 0.641 145 G HN 0.401 nan 8.290 nan 0.000 0.527 146 S N 0.294 115.856 115.700 -0.231 0.000 2.576 146 S HA 0.619 5.088 4.470 -0.001 0.000 0.276 146 S C 0.119 174.645 174.600 -0.124 0.000 1.339 146 S CA 0.128 58.222 58.200 -0.177 0.000 1.039 146 S CB 1.367 64.439 63.200 -0.212 0.000 0.902 146 S HN 0.621 nan 8.310 nan 0.000 0.516 147 I N 1.892 122.410 120.570 -0.085 0.000 2.607 147 I HA 0.663 4.833 4.170 -0.001 0.000 0.290 147 I C -0.985 175.119 176.117 -0.022 0.000 1.129 147 I CA -0.482 60.789 61.300 -0.047 0.000 1.042 147 I CB 1.307 39.275 38.000 -0.052 0.000 1.242 147 I HN 0.725 nan 8.210 nan 0.000 0.421 148 A N 5.759 128.585 122.820 0.011 0.000 2.539 148 A HA 0.713 5.033 4.320 -0.001 0.000 0.296 148 A C -1.594 176.032 177.584 0.070 0.000 1.073 148 A CA -0.597 51.451 52.037 0.018 0.000 0.700 148 A CB 1.597 20.580 19.000 -0.029 0.000 1.296 148 A HN 0.659 nan 8.150 nan 0.000 0.405 149 D N 1.489 121.916 120.400 0.045 0.000 2.464 149 D HA 0.423 5.062 4.640 -0.001 0.000 0.243 149 D C -0.543 175.665 176.300 -0.152 0.000 1.104 149 D CA -0.312 53.669 54.000 -0.031 0.000 0.883 149 D CB 0.961 41.761 40.800 0.000 0.000 1.050 149 D HN 0.304 nan 8.370 nan 0.000 0.524 150 E N 2.268 122.350 120.200 -0.197 0.000 2.392 150 E HA 0.155 4.505 4.350 -0.001 0.000 0.264 150 E C -1.447 174.957 176.600 -0.327 0.000 1.024 150 E CA -1.252 54.978 56.400 -0.283 0.000 0.903 150 E CB 1.164 30.656 29.700 -0.346 0.000 0.963 150 E HN 0.289 nan 8.360 nan 0.000 0.432 151 P HA 0.064 nan 4.420 nan 0.000 0.239 151 P C -0.013 176.959 177.300 -0.547 0.000 1.188 151 P CA 1.067 63.870 63.100 -0.493 0.000 0.794 151 P CB 0.468 31.800 31.700 -0.615 0.000 0.937 152 H N -1.493 117.382 119.070 -0.325 0.000 2.258 152 H HA 0.331 4.887 4.556 -0.001 0.000 0.250 152 H C 0.240 175.417 175.328 -0.252 0.000 0.908 152 H CA -0.009 55.811 56.048 -0.379 0.000 1.096 152 H CB 0.349 29.688 29.762 -0.705 0.000 1.422 152 H HN 0.040 nan 8.280 nan 0.000 0.469 153 F N -0.974 118.850 119.950 -0.209 0.000 2.654 153 F HA 0.669 5.195 4.527 -0.001 0.000 0.308 153 F C -1.832 173.917 175.800 -0.086 0.000 1.108 153 F CA -1.428 56.492 58.000 -0.134 0.000 0.957 153 F CB 1.303 40.208 39.000 -0.157 0.000 1.309 153 F HN -0.291 nan 8.300 nan 0.000 0.446 154 V N 2.817 122.812 119.914 0.135 0.000 2.531 154 V HA 0.688 4.808 4.120 -0.001 0.000 0.301 154 V C -0.798 175.382 176.094 0.142 0.000 1.034 154 V CA -0.767 61.574 62.300 0.068 0.000 0.865 154 V CB 1.849 33.678 31.823 0.010 0.000 0.995 154 V HN 0.810 nan 8.190 nan 0.000 0.424 155 V N 6.160 126.152 119.914 0.130 0.000 2.628 155 V HA 0.756 4.875 4.120 -0.001 0.000 0.306 155 V C -0.200 175.927 176.094 0.055 0.000 1.045 155 V CA -0.522 61.841 62.300 0.105 0.000 0.905 155 V CB 1.707 33.607 31.823 0.129 0.000 0.997 155 V HN 0.972 nan 8.190 nan 0.000 0.436 156 M N 1.869 121.491 119.600 0.037 0.000 2.490 156 M HA 0.805 5.284 4.480 -0.001 0.000 0.286 156 M C -0.332 175.978 176.300 0.017 0.000 1.185 156 M CA -0.363 54.948 55.300 0.019 0.000 0.912 156 M CB 2.156 34.750 32.600 -0.009 0.000 1.744 156 M HN 1.306 nan 8.290 nan 0.000 0.494 157 G N 0.648 109.464 108.800 0.026 0.000 3.039 157 G HA2 0.448 4.407 3.960 -0.001 0.000 0.686 157 G HA3 0.448 4.407 3.960 -0.001 0.000 0.686 157 G C 0.123 175.042 174.900 0.033 0.000 1.066 157 G CA -0.025 45.093 45.100 0.031 0.000 0.774 157 G HN 2.665 nan 8.290 nan 0.000 0.591 158 G N 0.662 109.482 108.800 0.033 0.000 2.569 158 G HA2 0.197 4.156 3.960 -0.001 0.000 0.259 158 G HA3 0.197 4.156 3.960 -0.001 0.000 0.259 158 G C 0.411 175.328 174.900 0.028 0.000 1.263 158 G CA 0.655 45.772 45.100 0.029 0.000 0.928 158 G HN 2.257 nan 8.290 nan 0.000 0.572 159 T N 0.992 115.561 114.554 0.025 0.000 2.727 159 T HA 0.457 4.806 4.350 -0.001 0.000 0.295 159 T C 1.809 176.526 174.700 0.028 0.000 0.915 159 T CA 0.842 62.958 62.100 0.025 0.000 1.066 159 T CB 1.030 69.910 68.868 0.020 0.000 0.891 159 T HN 1.274 nan 8.240 nan 0.000 0.516 160 T N 0.969 115.543 114.554 0.034 0.000 2.937 160 T HA -0.033 4.317 4.350 -0.001 0.000 0.260 160 T C 1.582 176.307 174.700 0.042 0.000 1.051 160 T CA 0.317 62.442 62.100 0.041 0.000 1.141 160 T CB -0.177 68.720 68.868 0.049 0.000 0.879 160 T HN 0.417 nan 8.240 nan 0.000 0.459 161 E N 2.769 122.991 120.200 0.037 0.000 2.082 161 E HA -0.117 4.232 4.350 -0.001 0.000 0.215 161 E C -0.268 176.349 176.600 0.028 0.000 1.048 161 E CA 2.353 58.774 56.400 0.035 0.000 0.869 161 E CB -1.436 28.281 29.700 0.028 0.000 0.773 161 E HN 0.503 nan 8.360 nan 0.000 0.466 162 P HA -0.085 nan 4.420 nan 0.000 0.219 162 P C 1.309 178.609 177.300 0.001 0.000 1.150 162 P CA 1.280 64.385 63.100 0.009 0.000 0.814 162 P CB 0.030 31.734 31.700 0.007 0.000 0.787 163 I N -0.052 120.522 120.570 0.007 0.000 2.286 163 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 163 I C 2.602 178.710 176.117 -0.015 0.000 1.104 163 I CA 1.321 62.619 61.300 -0.003 0.000 1.397 163 I CB -0.847 37.160 38.000 0.011 0.000 1.072 163 I HN -0.108 nan 8.210 nan 0.000 0.417 164 A N 0.520 123.357 122.820 0.028 0.000 1.929 164 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 164 A C 2.154 179.755 177.584 0.027 0.000 1.176 164 A CA 1.624 53.707 52.037 0.076 0.000 0.628 164 A CB -0.878 18.216 19.000 0.157 0.000 0.816 164 A HN 0.467 nan 8.150 nan 0.000 0.444 165 N N 0.139 118.850 118.700 0.019 0.000 2.084 165 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 165 N C 1.999 177.486 175.510 -0.039 0.000 1.030 165 N CA 1.197 54.251 53.050 0.007 0.000 0.849 165 N CB -0.175 38.319 38.487 0.011 0.000 1.012 165 N HN 0.399 nan 8.380 nan 0.000 0.423 166 A N 1.369 124.156 122.820 -0.055 0.000 1.986 166 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 166 A C 2.216 179.719 177.584 -0.134 0.000 1.171 166 A CA 1.048 53.040 52.037 -0.074 0.000 0.640 166 A CB -0.618 18.345 19.000 -0.061 0.000 0.811 166 A HN 0.308 nan 8.150 nan 0.000 0.451 167 L N -0.980 120.097 121.223 -0.244 0.000 2.109 167 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 167 L C 2.333 178.927 176.870 -0.460 0.000 1.086 167 L CA 1.137 55.687 54.840 -0.483 0.000 0.760 167 L CB -0.367 41.106 42.059 -0.977 0.000 0.910 167 L HN 0.311 nan 8.230 nan 0.000 0.437 168 K N 0.111 120.353 120.400 -0.263 0.000 2.442 168 K HA -0.207 4.113 4.320 -0.001 0.000 0.200 168 K C 1.382 177.985 176.600 0.004 0.000 1.045 168 K CA 1.299 57.584 56.287 -0.003 0.000 0.937 168 K CB 0.051 32.614 32.500 0.105 0.000 0.757 168 K HN 0.525 nan 8.250 nan 0.000 0.474 169 E N -0.946 119.230 120.200 -0.041 0.000 2.378 169 E HA -0.038 4.312 4.350 -0.001 0.000 0.200 169 E C 1.772 178.356 176.600 -0.027 0.000 0.882 169 E CA 0.492 56.881 56.400 -0.018 0.000 1.061 169 E CB 0.230 29.918 29.700 -0.020 0.000 1.049 169 E HN 0.155 nan 8.360 nan 0.000 0.494 170 S N 0.609 116.275 115.700 -0.056 0.000 2.515 170 S HA -0.131 4.339 4.470 -0.001 0.000 0.231 170 S C 0.731 175.301 174.600 -0.050 0.000 0.987 170 S CA -0.031 58.134 58.200 -0.058 0.000 0.936 170 S CB -0.512 62.647 63.200 -0.069 0.000 0.766 170 S HN 0.301 nan 8.310 nan 0.000 0.528 171 Y N 3.500 123.695 120.300 -0.175 0.000 2.754 171 Y HA 0.365 4.915 4.550 -0.001 0.000 0.349 171 Y C 0.366 176.218 175.900 -0.081 0.000 1.179 171 Y CA -0.904 57.108 58.100 -0.147 0.000 1.538 171 Y CB -0.582 37.774 38.460 -0.174 0.000 1.200 171 Y HN 0.314 nan 8.280 nan 0.000 0.522 172 A N 7.064 129.586 122.820 -0.497 0.000 2.343 172 A HA 0.162 4.481 4.320 -0.001 0.000 0.305 172 A C 1.488 178.618 177.584 -0.755 0.000 1.308 172 A CA -0.391 51.368 52.037 -0.463 0.000 0.949 172 A CB 0.021 18.877 19.000 -0.239 0.000 1.148 172 A HN 0.919 nan 8.150 nan 0.000 0.545 173 E N 2.411 122.200 120.200 -0.686 0.000 2.113 173 E HA -0.255 4.094 4.350 -0.001 0.000 0.210 173 E C 0.276 176.723 176.600 -0.254 0.000 1.040 173 E CA 1.971 58.078 56.400 -0.487 0.000 0.847 173 E CB 0.122 29.749 29.700 -0.122 0.000 0.755 173 E HN 0.778 nan 8.360 nan 0.000 0.459 174 N N -0.426 118.174 118.700 -0.166 0.000 2.699 174 N HA 0.266 5.005 4.740 -0.001 0.000 0.317 174 N C -0.931 174.544 175.510 -0.058 0.000 1.661 174 N CA 0.324 53.326 53.050 -0.080 0.000 0.979 174 N CB 0.657 39.114 38.487 -0.050 0.000 1.329 174 N HN 0.222 nan 8.380 nan 0.000 0.497 175 A N -0.184 122.595 122.820 -0.067 0.000 2.387 175 A HA 0.360 4.679 4.320 -0.001 0.000 0.251 175 A C 0.740 178.378 177.584 0.090 0.000 1.113 175 A CA -0.174 51.851 52.037 -0.020 0.000 0.794 175 A CB 0.051 19.019 19.000 -0.053 0.000 1.069 175 A HN 0.407 nan 8.150 nan 0.000 0.506 176 S N -1.342 114.398 115.700 0.066 0.000 2.693 176 S HA 0.338 4.808 4.470 -0.001 0.000 0.276 176 S C 1.147 175.795 174.600 0.080 0.000 1.192 176 S CA -0.201 58.066 58.200 0.112 0.000 0.994 176 S CB 0.656 63.880 63.200 0.041 0.000 1.012 176 S HN 1.006 nan 8.310 nan 0.000 0.550 177 L N 2.992 124.262 121.223 0.079 0.000 1.990 177 L HA -0.027 4.312 4.340 -0.001 0.000 0.213 177 L C 2.729 179.488 176.870 -0.186 0.000 1.072 177 L CA 2.844 57.560 54.840 -0.207 0.000 0.755 177 L CB -1.329 40.703 42.059 -0.043 0.000 0.889 177 L HN 0.952 nan 8.230 nan 0.000 0.432 178 T N -2.273 112.232 114.554 -0.082 0.000 2.951 178 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 178 T C 1.396 176.055 174.700 -0.069 0.000 1.073 178 T CA 1.621 63.679 62.100 -0.070 0.000 1.134 178 T CB -0.316 68.528 68.868 -0.039 0.000 0.884 178 T HN 0.499 nan 8.240 nan 0.000 0.479 179 D N 0.750 121.114 120.400 -0.060 0.000 2.120 179 D HA 0.191 4.830 4.640 -0.001 0.000 0.202 179 D C 2.435 178.690 176.300 -0.075 0.000 0.972 179 D CA 1.100 55.066 54.000 -0.056 0.000 0.837 179 D CB -0.221 40.554 40.800 -0.040 0.000 0.989 179 D HN 0.450 nan 8.370 nan 0.000 0.469 180 A N 0.450 123.211 122.820 -0.097 0.000 1.933 180 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 180 A C 1.996 179.509 177.584 -0.117 0.000 1.175 180 A CA 0.838 52.810 52.037 -0.107 0.000 0.628 180 A CB -0.641 18.275 19.000 -0.140 0.000 0.814 180 A HN 0.235 nan 8.150 nan 0.000 0.444 181 L N 0.032 121.167 121.223 -0.146 0.000 2.017 181 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 181 L C 2.404 179.231 176.870 -0.072 0.000 1.073 181 L CA 2.557 57.330 54.840 -0.112 0.000 0.745 181 L CB -0.770 41.220 42.059 -0.116 0.000 0.894 181 L HN 0.479 nan 8.230 nan 0.000 0.432 182 R N -0.265 120.195 120.500 -0.066 0.000 2.097 182 R HA -0.196 4.144 4.340 -0.001 0.000 0.236 182 R C 2.176 178.447 176.300 -0.049 0.000 1.135 182 R CA 2.307 58.376 56.100 -0.051 0.000 0.934 182 R CB -0.573 29.699 30.300 -0.048 0.000 0.846 182 R HN 0.376 nan 8.270 nan 0.000 0.431 183 I N 1.060 121.597 120.570 -0.056 0.000 2.151 183 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 183 I C 2.403 178.488 176.117 -0.053 0.000 1.080 183 I CA 1.757 63.023 61.300 -0.056 0.000 1.339 183 I CB -1.716 36.248 38.000 -0.060 0.000 1.039 183 I HN 0.446 nan 8.210 nan 0.000 0.409 184 A N 0.816 123.607 122.820 -0.048 0.000 1.828 184 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 184 A C 2.474 180.040 177.584 -0.031 0.000 1.203 184 A CA 2.252 54.266 52.037 -0.038 0.000 0.614 184 A CB -1.186 17.796 19.000 -0.031 0.000 0.844 184 A HN 0.219 nan 8.150 nan 0.000 0.445 185 V N 0.228 120.125 119.914 -0.028 0.000 2.453 185 V HA -0.291 3.829 4.120 -0.001 0.000 0.252 185 V C 2.969 179.050 176.094 -0.021 0.000 1.068 185 V CA 2.076 64.364 62.300 -0.020 0.000 1.070 185 V CB -1.553 30.258 31.823 -0.019 0.000 0.664 185 V HN 0.652 nan 8.190 nan 0.000 0.461 186 A N 0.301 123.104 122.820 -0.028 0.000 1.845 186 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 186 A C 2.474 180.039 177.584 -0.030 0.000 1.195 186 A CA 2.066 54.086 52.037 -0.028 0.000 0.616 186 A CB -0.985 17.995 19.000 -0.033 0.000 0.832 186 A HN 0.596 nan 8.150 nan 0.000 0.443 187 A N -0.743 122.052 122.820 -0.041 0.000 1.978 187 A HA -0.086 4.233 4.320 -0.001 0.000 0.220 187 A C 2.208 179.774 177.584 -0.031 0.000 1.170 187 A CA 1.598 53.605 52.037 -0.049 0.000 0.636 187 A CB -0.566 18.385 19.000 -0.081 0.000 0.810 187 A HN 0.540 nan 8.150 nan 0.000 0.448 188 L N -1.002 120.208 121.223 -0.020 0.000 2.072 188 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 188 L C 2.712 179.579 176.870 -0.004 0.000 1.079 188 L CA 1.097 55.933 54.840 -0.006 0.000 0.752 188 L CB -0.239 41.820 42.059 0.001 0.000 0.906 188 L HN 0.326 nan 8.230 nan 0.000 0.436 189 R N -0.462 120.034 120.500 -0.008 0.000 2.200 189 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 189 R C 2.192 178.489 176.300 -0.006 0.000 1.127 189 R CA 0.949 57.045 56.100 -0.006 0.000 0.989 189 R CB -0.445 29.850 30.300 -0.008 0.000 0.869 189 R HN 0.435 nan 8.270 nan 0.000 0.459 190 A N 0.965 123.779 122.820 -0.010 0.000 1.940 190 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 190 A C 1.641 179.224 177.584 -0.003 0.000 1.176 190 A CA 1.544 53.575 52.037 -0.009 0.000 0.631 190 A CB -0.379 18.612 19.000 -0.015 0.000 0.814 190 A HN 0.375 nan 8.150 nan 0.000 0.446 191 G N -0.238 108.562 108.800 0.001 0.000 3.714 191 G HA2 0.463 4.423 3.960 -0.001 0.000 0.276 191 G HA3 0.463 4.423 3.960 -0.001 0.000 0.276 191 G C -0.135 174.770 174.900 0.007 0.000 1.058 191 G CA 0.681 45.785 45.100 0.006 0.000 1.700 191 G HN 0.737 nan 8.290 nan 0.000 0.605 204 G N 1.294 110.094 108.800 0.001 0.000 2.305 204 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.287 204 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.287 204 G C 0.098 174.997 174.900 -0.001 0.000 1.036 204 G CA 0.322 45.422 45.100 0.000 0.000 0.887 204 G HN 1.075 nan 8.290 nan 0.000 0.505 205 V N -2.996 116.918 119.914 0.000 0.000 3.441 205 V HA 0.779 4.898 4.120 -0.001 0.000 0.300 205 V C 1.784 177.879 176.094 0.001 0.000 1.062 205 V CA 0.121 62.421 62.300 -0.001 0.000 1.064 205 V CB 0.868 32.691 31.823 -0.000 0.000 1.197 205 V HN 1.418 nan 8.190 nan 0.000 0.451 206 A N 0.307 123.127 122.820 -0.000 0.000 2.207 206 A HA 0.132 4.451 4.320 -0.001 0.000 0.205 206 A C 1.329 178.916 177.584 0.005 0.000 1.310 206 A CA 1.111 53.149 52.037 0.001 0.000 0.926 206 A CB -0.999 18.001 19.000 -0.000 0.000 0.778 206 A HN 0.881 nan 8.150 nan 0.000 0.497 207 S N -0.105 115.598 115.700 0.006 0.000 2.222 207 S HA 0.560 5.030 4.470 -0.001 0.000 0.173 207 S C -0.385 174.222 174.600 0.012 0.000 1.466 207 S CA -0.542 57.662 58.200 0.008 0.000 1.184 207 S CB -1.052 62.151 63.200 0.005 0.000 1.168 207 S HN 0.551 nan 8.310 nan 0.000 0.475 208 L N -0.586 120.647 121.223 0.017 0.000 2.786 208 L HA 0.726 5.065 4.340 -0.001 0.000 0.259 208 L C -0.766 176.124 176.870 0.034 0.000 1.099 208 L CA -0.994 53.861 54.840 0.025 0.000 0.995 208 L CB 0.740 42.813 42.059 0.023 0.000 1.580 208 L HN 0.105 nan 8.230 nan 0.000 0.373 209 E N 0.017 120.245 120.200 0.046 0.000 2.199 209 E HA 0.754 5.103 4.350 -0.001 0.000 0.265 209 E C -1.909 174.733 176.600 0.070 0.000 0.882 209 E CA -0.677 55.760 56.400 0.063 0.000 0.759 209 E CB 2.195 31.944 29.700 0.081 0.000 1.148 209 E HN 0.506 nan 8.360 nan 0.000 0.412 210 V N 2.453 122.406 119.914 0.065 0.000 2.686 210 V HA 0.848 4.967 4.120 -0.001 0.000 0.306 210 V C -0.720 175.404 176.094 0.049 0.000 1.065 210 V CA -0.518 61.817 62.300 0.058 0.000 0.894 210 V CB 1.557 33.390 31.823 0.016 0.000 1.004 210 V HN 0.809 nan 8.190 nan 0.000 0.424 211 A N 3.629 126.493 122.820 0.073 0.000 2.606 211 A HA 0.992 5.311 4.320 -0.001 0.000 0.293 211 A C -1.137 176.441 177.584 -0.010 0.000 1.082 211 A CA -0.416 51.593 52.037 -0.047 0.000 0.685 211 A CB 2.237 21.180 19.000 -0.096 0.000 1.284 211 A HN 1.728 nan 8.150 nan 0.000 0.408 212 V N -1.566 118.239 119.914 -0.182 0.000 2.962 212 V HA 0.801 4.921 4.120 -0.001 0.000 0.313 212 V C -1.126 174.935 176.094 -0.056 0.000 1.099 212 V CA -0.886 61.368 62.300 -0.077 0.000 0.971 212 V CB 1.669 33.480 31.823 -0.021 0.000 1.028 212 V HN 0.737 nan 8.190 nan 0.000 0.430 213 L N 2.824 124.088 121.223 0.068 0.000 2.358 213 L HA 0.443 4.783 4.340 -0.001 0.000 0.274 213 L C 0.090 177.031 176.870 0.119 0.000 1.136 213 L CA 0.353 55.285 54.840 0.153 0.000 0.970 213 L CB -0.208 41.960 42.059 0.183 0.000 1.314 213 L HN 0.896 nan 8.230 nan 0.000 0.427 214 D N 2.176 122.638 120.400 0.104 0.000 2.367 214 D HA 0.173 4.812 4.640 -0.001 0.000 0.255 214 D C 1.336 177.689 176.300 0.087 0.000 1.300 214 D CA 0.311 54.367 54.000 0.094 0.000 0.959 214 D CB 1.124 41.976 40.800 0.086 0.000 1.064 214 D HN 0.547 nan 8.370 nan 0.000 0.509 215 A N 4.117 126.965 122.820 0.046 0.000 2.131 215 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 215 A C 1.980 179.626 177.584 0.104 0.000 1.158 215 A CA 1.259 53.332 52.037 0.059 0.000 0.665 215 A CB -0.421 18.573 19.000 -0.010 0.000 0.795 215 A HN 0.614 nan 8.150 nan 0.000 0.460 216 N N -0.542 118.218 118.700 0.101 0.000 2.446 216 N HA -0.028 4.711 4.740 -0.001 0.000 0.179 216 N C 0.607 176.296 175.510 0.297 0.000 1.054 216 N CA 0.054 53.204 53.050 0.167 0.000 0.905 216 N CB -0.030 38.518 38.487 0.102 0.000 0.973 216 N HN 0.244 nan 8.380 nan 0.000 0.448 217 R N 0.846 121.458 120.500 0.188 0.000 2.679 217 R HA 0.045 4.385 4.340 -0.001 0.000 0.268 217 R C -1.585 174.735 176.300 0.033 0.000 1.044 217 R CA -1.065 55.095 56.100 0.100 0.000 1.105 217 R CB -0.074 30.267 30.300 0.068 0.000 0.989 217 R HN 0.194 nan 8.270 nan 0.000 0.447 218 P HA -0.065 nan 4.420 nan 0.000 0.212 218 P C 0.971 178.139 177.300 -0.220 0.000 1.180 218 P CA 1.247 64.015 63.100 -0.552 0.000 0.906 218 P CB 0.286 31.704 31.700 -0.469 0.000 0.782 219 R N -1.488 118.932 120.500 -0.133 0.000 2.006 219 R HA 0.223 4.562 4.340 -0.001 0.000 0.181 219 R C 0.547 176.814 176.300 -0.055 0.000 1.617 219 R CA -0.085 55.960 56.100 -0.093 0.000 1.276 219 R CB 0.330 30.570 30.300 -0.100 0.000 1.107 219 R HN -0.119 nan 8.270 nan 0.000 0.474 220 R N 1.607 122.087 120.500 -0.034 0.000 2.387 220 R HA 0.140 4.479 4.340 -0.001 0.000 0.321 220 R C -0.198 176.158 176.300 0.094 0.000 1.174 220 R CA 0.141 56.252 56.100 0.019 0.000 1.002 220 R CB 1.044 31.358 30.300 0.023 0.000 1.028 220 R HN 0.353 nan 8.270 nan 0.000 0.482 221 A N 3.862 126.759 122.820 0.128 0.000 2.281 221 A HA 0.023 4.343 4.320 -0.001 0.000 0.231 221 A C -0.099 177.634 177.584 0.249 0.000 1.317 221 A CA 0.009 52.144 52.037 0.164 0.000 0.959 221 A CB -0.320 18.774 19.000 0.158 0.000 0.900 221 A HN 0.569 nan 8.150 nan 0.000 0.497 222 F N -0.060 119.951 119.950 0.100 0.000 2.450 222 F HA 0.690 5.217 4.527 -0.001 0.000 0.332 222 F C 0.294 176.160 175.800 0.109 0.000 1.093 222 F CA -0.971 57.109 58.000 0.133 0.000 1.003 222 F CB 1.152 40.231 39.000 0.133 0.000 1.151 222 F HN 0.120 nan 8.300 nan 0.000 0.474 223 R N 5.157 125.354 120.500 -0.505 0.000 2.522 223 R HA 0.318 4.658 4.340 -0.001 0.000 0.273 223 R C -1.354 174.689 176.300 -0.429 0.000 1.133 223 R CA -0.751 55.180 56.100 -0.282 0.000 0.969 223 R CB 1.546 31.784 30.300 -0.104 0.000 1.235 223 R HN 0.791 nan 8.270 nan 0.000 0.433 224 R N 3.395 123.775 120.500 -0.199 0.000 2.390 224 R HA 0.305 4.644 4.340 -0.001 0.000 0.291 224 R C -0.109 176.162 176.300 -0.048 0.000 1.070 224 R CA -0.667 55.377 56.100 -0.094 0.000 1.014 224 R CB 0.731 31.068 30.300 0.061 0.000 1.007 224 R HN 0.275 nan 8.270 nan 0.000 0.466 225 I N 1.973 122.521 120.570 -0.037 0.000 2.291 225 I HA 0.021 4.190 4.170 -0.001 0.000 0.290 225 I C 1.191 177.308 176.117 0.001 0.000 1.050 225 I CA 0.473 61.761 61.300 -0.021 0.000 1.245 225 I CB 1.300 39.280 38.000 -0.033 0.000 1.405 225 I HN 0.604 nan 8.210 nan 0.000 0.478 226 T N 3.840 118.398 114.554 0.006 0.000 3.141 226 T HA 0.159 4.508 4.350 -0.001 0.000 0.391 226 T C 1.406 176.111 174.700 0.009 0.000 1.170 226 T CA 0.649 62.757 62.100 0.014 0.000 1.054 226 T CB 0.260 69.137 68.868 0.015 0.000 1.487 226 T HN 0.740 nan 8.240 nan 0.000 0.530 227 G N 0.043 108.849 108.800 0.010 0.000 2.473 227 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.212 227 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.212 227 G C 1.986 176.888 174.900 0.003 0.000 1.211 227 G CA 0.984 46.088 45.100 0.007 0.000 0.813 227 G HN 0.753 nan 8.290 nan 0.000 0.541 228 S N 1.397 117.099 115.700 0.003 0.000 2.368 228 S HA 0.142 4.611 4.470 -0.001 0.000 0.224 228 S C 2.621 177.220 174.600 -0.001 0.000 1.029 228 S CA 1.542 59.743 58.200 0.001 0.000 0.988 228 S CB -0.578 62.623 63.200 0.002 0.000 0.838 228 S HN 0.580 nan 8.310 nan 0.000 0.462 229 A N 2.038 124.857 122.820 -0.001 0.000 1.933 229 A HA 0.079 4.398 4.320 -0.001 0.000 0.218 229 A C 2.262 179.841 177.584 -0.008 0.000 1.175 229 A CA 1.439 53.474 52.037 -0.003 0.000 0.628 229 A CB -0.900 18.099 19.000 -0.002 0.000 0.814 229 A HN 0.608 nan 8.150 nan 0.000 0.444 230 L N -0.881 120.337 121.223 -0.009 0.000 2.012 230 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 230 L C 2.598 179.460 176.870 -0.015 0.000 1.073 230 L CA 1.939 56.771 54.840 -0.014 0.000 0.748 230 L CB -0.416 41.637 42.059 -0.009 0.000 0.891 230 L HN 0.356 nan 8.230 nan 0.000 0.431 231 Q N 0.160 119.954 119.800 -0.010 0.000 2.152 231 Q HA -0.245 4.094 4.340 -0.001 0.000 0.206 231 Q C 2.187 178.180 176.000 -0.012 0.000 0.985 231 Q CA 1.792 57.590 55.803 -0.010 0.000 0.863 231 Q CB -0.542 28.192 28.738 -0.006 0.000 0.904 231 Q HN 0.737 nan 8.270 nan 0.000 0.422 232 A N -0.418 122.395 122.820 -0.011 0.000 2.259 232 A HA -0.076 4.243 4.320 -0.001 0.000 0.212 232 A C 1.495 179.069 177.584 -0.016 0.000 1.178 232 A CA 0.947 52.978 52.037 -0.012 0.000 0.734 232 A CB -0.045 18.950 19.000 -0.008 0.000 0.774 232 A HN 0.258 nan 8.150 nan 0.000 0.481 233 L N -2.549 118.661 121.223 -0.022 0.000 3.017 233 L HA 0.353 4.692 4.340 -0.001 0.000 0.265 233 L C 0.360 177.210 176.870 -0.034 0.000 1.128 233 L CA 0.019 54.840 54.840 -0.031 0.000 0.984 233 L CB -0.160 41.874 42.059 -0.042 0.000 1.464 233 L HN 0.280 nan 8.230 nan 0.000 0.556 234 L N 0.297 121.504 121.223 -0.027 0.000 2.483 234 L HA 0.162 4.501 4.340 -0.001 0.000 0.275 234 L C 0.239 177.094 176.870 -0.024 0.000 1.220 234 L CA 0.326 55.150 54.840 -0.026 0.000 0.833 234 L CB 0.882 42.930 42.059 -0.019 0.000 1.102 234 L HN -0.122 nan 8.230 nan 0.000 0.490 235 V N 4.201 124.100 119.914 -0.025 0.000 2.498 235 V HA 0.187 4.306 4.120 -0.001 0.000 0.279 235 V C -0.164 175.919 176.094 -0.018 0.000 1.048 235 V CA -0.631 61.655 62.300 -0.023 0.000 0.967 235 V CB 1.225 33.032 31.823 -0.027 0.000 0.988 235 V HN 0.919 nan 8.190 nan 0.000 0.473 236 D N 4.588 124.978 120.400 -0.017 0.000 2.417 236 D HA 0.275 4.915 4.640 -0.001 0.000 0.250 236 D C 0.217 176.509 176.300 -0.013 0.000 1.166 236 D CA 0.329 54.321 54.000 -0.014 0.000 0.881 236 D CB 0.824 41.617 40.800 -0.013 0.000 1.164 236 D HN 0.846 nan 8.370 nan 0.000 0.467 237 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 237 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 237 Q CA 0.000 55.797 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