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 2fhg_1_F 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 0.004 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 -0.247 nan 4.420 nan 0.000 0.219 9 P C 1.486 178.794 177.300 0.013 0.000 1.153 9 P CA 1.880 64.983 63.100 0.004 0.000 0.865 9 P CB 0.196 31.899 31.700 0.006 0.000 0.788 10 E N -0.798 119.413 120.200 0.018 0.000 2.016 10 E HA -0.218 4.132 4.350 0.000 0.000 0.190 10 E C 2.234 178.853 176.600 0.033 0.000 0.985 10 E CA 0.821 57.239 56.400 0.029 0.000 0.802 10 E CB -0.402 29.314 29.700 0.025 0.000 0.762 10 E HN 0.149 nan 8.360 nan 0.000 0.448 11 Q N -0.021 119.793 119.800 0.024 0.000 2.124 11 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 11 Q C 2.066 178.078 176.000 0.020 0.000 0.977 11 Q CA 1.262 57.080 55.803 0.024 0.000 0.850 11 Q CB -0.142 28.606 28.738 0.016 0.000 0.901 11 Q HN 0.362 nan 8.270 nan 0.000 0.429 12 A N 0.893 123.718 122.820 0.008 0.000 1.892 12 A HA -0.233 4.087 4.320 0.000 0.000 0.218 12 A C 2.011 179.589 177.584 -0.011 0.000 1.188 12 A CA 1.798 53.830 52.037 -0.009 0.000 0.631 12 A CB -0.540 18.447 19.000 -0.021 0.000 0.822 12 A HN 0.367 nan 8.150 nan 0.000 0.447 13 M N -1.072 118.535 119.600 0.012 0.000 2.213 13 M HA -0.099 4.381 4.480 0.000 0.000 0.263 13 M C 2.158 178.538 176.300 0.133 0.000 1.062 13 M CA 1.610 56.941 55.300 0.051 0.000 1.105 13 M CB -1.217 31.453 32.600 0.117 0.000 1.385 13 M HN 0.589 nan 8.290 nan 0.000 0.417 14 R N 0.479 121.040 120.500 0.102 0.000 2.081 14 R HA -0.136 4.204 4.340 0.000 0.000 0.235 14 R C 1.963 178.320 176.300 0.095 0.000 1.131 14 R CA 1.419 57.585 56.100 0.110 0.000 0.960 14 R CB -0.009 30.334 30.300 0.073 0.000 0.856 14 R HN 0.424 nan 8.270 nan 0.000 0.436 15 E N -0.128 120.104 120.200 0.052 0.000 2.085 15 E HA -0.209 4.141 4.350 0.000 0.000 0.194 15 E C 2.135 178.753 176.600 0.029 0.000 0.994 15 E CA 1.041 57.458 56.400 0.029 0.000 0.801 15 E CB 0.038 29.740 29.700 0.004 0.000 0.743 15 E HN 0.300 nan 8.360 nan 0.000 0.453 16 R N 0.614 121.124 120.500 0.017 0.000 2.082 16 R HA -0.093 4.247 4.340 0.000 0.000 0.234 16 R C 2.519 178.926 176.300 0.179 0.000 1.136 16 R CA 1.111 57.208 56.100 -0.004 0.000 0.935 16 R CB -1.198 28.917 30.300 -0.308 0.000 0.842 16 R HN 0.057 nan 8.270 nan 0.000 0.430 17 S N 1.390 117.326 115.700 0.393 0.000 2.380 17 S HA -0.209 4.261 4.470 0.000 0.000 0.229 17 S C 1.779 176.404 174.600 0.042 0.000 1.050 17 S CA 1.470 59.909 58.200 0.399 0.000 1.100 17 S CB -0.265 63.183 63.200 0.414 0.000 0.984 17 S HN 0.322 nan 8.310 nan 0.000 0.434 18 E N 0.868 121.106 120.200 0.064 0.000 2.045 18 E HA -0.228 4.122 4.350 0.000 0.000 0.212 18 E C 2.138 178.710 176.600 -0.048 0.000 1.039 18 E CA 1.420 57.825 56.400 0.007 0.000 0.860 18 E CB -0.786 28.928 29.700 0.024 0.000 0.776 18 E HN 0.457 nan 8.360 nan 0.000 0.467 19 L N 0.314 121.518 121.223 -0.032 0.000 2.034 19 L HA -0.307 4.033 4.340 0.000 0.000 0.217 19 L C 2.358 179.175 176.870 -0.088 0.000 1.077 19 L CA 2.284 57.098 54.840 -0.042 0.000 0.769 19 L CB -0.341 41.705 42.059 -0.022 0.000 0.890 19 L HN 0.160 nan 8.230 nan 0.000 0.435 20 A N -0.380 122.339 122.820 -0.168 0.000 1.832 20 A HA -0.246 4.074 4.320 0.000 0.000 0.214 20 A C 2.408 179.775 177.584 -0.362 0.000 1.200 20 A CA 1.635 53.488 52.037 -0.306 0.000 0.610 20 A CB -0.848 17.805 19.000 -0.579 0.000 0.842 20 A HN 0.478 nan 8.150 nan 0.000 0.444 21 R N 0.411 120.611 120.500 -0.501 0.000 2.153 21 R HA -0.210 4.130 4.340 0.000 0.000 0.252 21 R C 1.961 178.207 176.300 -0.090 0.000 1.158 21 R CA 2.260 58.217 56.100 -0.237 0.000 0.975 21 R CB -0.476 29.765 30.300 -0.100 0.000 0.871 21 R HN 0.644 nan 8.270 nan 0.000 0.450 22 K N -1.152 119.201 120.400 -0.079 0.000 1.973 22 K HA -0.083 4.237 4.320 0.000 0.000 0.212 22 K C 2.157 178.743 176.600 -0.023 0.000 1.047 22 K CA 1.405 57.672 56.287 -0.034 0.000 0.937 22 K CB -0.618 31.867 32.500 -0.026 0.000 0.721 22 K HN 0.356 nan 8.250 nan 0.000 0.440 23 G N 2.505 111.287 108.800 -0.031 0.000 2.556 23 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 23 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 23 G C 1.464 176.373 174.900 0.015 0.000 1.156 23 G CA 1.255 46.352 45.100 -0.006 0.000 0.766 23 G HN 0.110 nan 8.290 nan 0.000 0.583 24 I N 1.964 122.537 120.570 0.005 0.000 2.118 24 I HA -0.252 3.918 4.170 0.000 0.000 0.241 24 I C 3.295 179.432 176.117 0.032 0.000 1.070 24 I CA 1.580 62.899 61.300 0.032 0.000 1.327 24 I CB -1.657 36.364 38.000 0.036 0.000 1.034 24 I HN 0.293 nan 8.210 nan 0.000 0.405 25 A N 2.063 124.895 122.820 0.021 0.000 1.865 25 A HA -0.235 4.085 4.320 0.000 0.000 0.217 25 A C 2.409 180.009 177.584 0.026 0.000 1.191 25 A CA 2.208 54.259 52.037 0.023 0.000 0.623 25 A CB -0.862 18.148 19.000 0.017 0.000 0.826 25 A HN 0.590 nan 8.150 nan 0.000 0.444 26 R N -0.254 120.259 120.500 0.023 0.000 2.341 26 R HA 0.232 4.573 4.340 0.000 0.000 0.213 26 R C 0.814 177.136 176.300 0.037 0.000 1.082 26 R CA 0.741 56.856 56.100 0.025 0.000 1.017 26 R CB -0.582 29.730 30.300 0.020 0.000 0.860 26 R HN 0.410 nan 8.270 nan 0.000 0.473 27 A N 1.614 124.463 122.820 0.047 0.000 2.252 27 A HA 0.366 4.686 4.320 0.000 0.000 0.305 27 A C -0.371 177.248 177.584 0.057 0.000 1.097 27 A CA -0.834 51.242 52.037 0.066 0.000 0.849 27 A CB 0.649 19.705 19.000 0.093 0.000 1.142 27 A HN 0.263 nan 8.150 nan 0.000 0.499 28 K N 0.260 120.700 120.400 0.067 0.000 2.156 28 K HA 0.334 4.654 4.320 0.000 0.000 0.242 28 K C -0.255 176.369 176.600 0.041 0.000 1.033 28 K CA -0.013 56.307 56.287 0.054 0.000 0.878 28 K CB 0.185 32.724 32.500 0.064 0.000 1.057 28 K HN 0.525 nan 8.250 nan 0.000 0.505 29 S N 0.418 116.138 115.700 0.035 0.000 2.525 29 S HA 0.411 4.881 4.470 0.000 0.000 0.290 29 S C -0.632 173.983 174.600 0.026 0.000 1.152 29 S CA -0.908 57.309 58.200 0.028 0.000 1.072 29 S CB 1.387 64.604 63.200 0.028 0.000 1.027 29 S HN 0.299 nan 8.310 nan 0.000 0.500 30 V N 3.122 123.047 119.914 0.018 0.000 2.686 30 V HA 0.609 4.729 4.120 0.000 0.000 0.306 30 V C -0.833 175.287 176.094 0.043 0.000 1.065 30 V CA -0.604 61.710 62.300 0.022 0.000 0.894 30 V CB 1.914 33.720 31.823 -0.028 0.000 1.004 30 V HN 0.668 nan 8.190 nan 0.000 0.424 31 V N 2.875 122.832 119.914 0.070 0.000 2.760 31 V HA 0.947 5.067 4.120 0.000 0.000 0.309 31 V C -0.135 176.012 176.094 0.088 0.000 1.077 31 V CA -0.400 61.947 62.300 0.079 0.000 0.910 31 V CB 2.070 33.931 31.823 0.063 0.000 1.008 31 V HN 1.095 nan 8.190 nan 0.000 0.424 32 A N 4.561 127.417 122.820 0.059 0.000 2.435 32 A HA 1.056 5.376 4.320 0.000 0.000 0.304 32 A C -1.427 176.147 177.584 -0.017 0.000 1.064 32 A CA -0.526 51.465 52.037 -0.077 0.000 0.727 32 A CB 1.830 20.681 19.000 -0.249 0.000 1.284 32 A HN 1.288 nan 8.150 nan 0.000 0.415 33 L N -1.560 119.644 121.223 -0.032 0.000 2.479 33 L HA 0.958 5.298 4.340 0.000 0.000 0.255 33 L C -0.151 176.809 176.870 0.151 0.000 1.026 33 L CA -0.984 53.929 54.840 0.121 0.000 0.842 33 L CB 1.117 43.302 42.059 0.211 0.000 1.444 33 L HN 1.057 nan 8.230 nan 0.000 0.409 34 A N 0.731 123.709 122.820 0.263 0.000 2.289 34 A HA 0.715 5.035 4.320 0.000 0.000 0.298 34 A C -0.873 176.896 177.584 0.309 0.000 1.208 34 A CA -0.186 51.999 52.037 0.246 0.000 0.845 34 A CB -0.212 18.930 19.000 0.237 0.000 1.125 34 A HN 1.055 nan 8.150 nan 0.000 0.517 35 Y N 0.057 120.400 120.300 0.071 0.000 2.693 35 Y HA 0.665 5.215 4.550 0.000 0.000 0.331 35 Y C 1.106 177.016 175.900 0.017 0.000 1.092 35 Y CA -0.429 57.682 58.100 0.019 0.000 1.131 35 Y CB 0.835 39.295 38.460 -0.001 0.000 1.318 35 Y HN 0.680 nan 8.280 nan 0.000 0.510 36 A N 1.062 123.830 122.820 -0.087 0.000 1.881 36 A HA -0.166 4.154 4.320 0.000 0.000 0.219 36 A C 1.934 179.271 177.584 -0.411 0.000 1.215 36 A CA 2.703 54.639 52.037 -0.167 0.000 0.648 36 A CB -1.829 17.189 19.000 0.030 0.000 0.832 36 A HN 1.288 nan 8.150 nan 0.000 0.455 37 G N -2.706 105.583 108.800 -0.852 0.000 2.985 37 G HA2 0.460 4.420 3.960 0.000 0.000 0.209 37 G HA3 0.460 4.420 3.960 0.000 0.000 0.209 37 G C 0.720 175.260 174.900 -0.600 0.000 1.165 37 G CA 0.853 45.614 45.100 -0.565 0.000 0.776 37 G HN 1.551 nan 8.290 nan 0.000 0.541 38 G N -1.258 107.007 108.800 -0.892 0.000 2.350 38 G HA2 0.211 4.171 3.960 0.000 0.000 0.085 38 G HA3 0.211 4.171 3.960 0.000 0.000 0.085 38 G C -1.496 173.291 174.900 -0.188 0.000 1.159 38 G CA 0.042 44.934 45.100 -0.346 0.000 1.146 38 G HN 0.590 nan 8.290 nan 0.000 0.449 39 V N 0.971 120.932 119.914 0.079 0.000 2.604 39 V HA 0.722 4.842 4.120 0.000 0.000 0.305 39 V C -0.541 175.620 176.094 0.112 0.000 1.043 39 V CA -0.567 61.781 62.300 0.081 0.000 0.888 39 V CB 1.547 33.308 31.823 -0.103 0.000 0.995 39 V HN 0.930 nan 8.190 nan 0.000 0.429 40 L N 4.691 125.927 121.223 0.022 0.000 2.282 40 L HA 0.687 5.027 4.340 0.000 0.000 0.288 40 L C -1.272 175.462 176.870 -0.228 0.000 1.033 40 L CA 0.268 55.077 54.840 -0.052 0.000 0.807 40 L CB 0.957 42.962 42.059 -0.091 0.000 1.209 40 L HN 0.466 nan 8.230 nan 0.000 0.423 41 F N 5.027 125.049 119.950 0.121 0.000 2.411 41 F HA 0.657 5.184 4.527 0.000 0.000 0.352 41 F C -0.327 175.514 175.800 0.067 0.000 1.123 41 F CA -0.564 57.500 58.000 0.106 0.000 1.044 41 F CB 1.850 40.948 39.000 0.162 0.000 1.135 41 F HN 0.131 nan 8.300 nan 0.000 0.461 42 V N 2.900 122.941 119.914 0.211 0.000 2.668 42 V HA 0.876 4.996 4.120 0.000 0.000 0.304 42 V C -0.802 175.356 176.094 0.106 0.000 1.071 42 V CA -0.833 61.542 62.300 0.125 0.000 0.894 42 V CB 1.660 33.519 31.823 0.061 0.000 1.008 42 V HN 0.886 nan 8.190 nan 0.000 0.425 43 A N 3.557 126.431 122.820 0.090 0.000 2.549 43 A HA 0.799 5.119 4.320 0.000 0.000 0.297 43 A C -0.556 177.064 177.584 0.059 0.000 1.061 43 A CA -0.760 51.317 52.037 0.067 0.000 0.690 43 A CB 1.445 20.481 19.000 0.061 0.000 1.287 43 A HN 0.959 nan 8.150 nan 0.000 0.402 44 E N 0.988 121.217 120.200 0.048 0.000 2.344 44 E HA 0.406 4.756 4.350 0.000 0.000 0.270 44 E C -0.592 176.040 176.600 0.055 0.000 1.021 44 E CA -0.287 56.139 56.400 0.044 0.000 0.887 44 E CB 0.642 30.363 29.700 0.035 0.000 0.997 44 E HN 0.468 nan 8.360 nan 0.000 0.429 45 N N 3.949 122.681 118.700 0.053 0.000 2.655 45 N HA 0.152 4.892 4.740 0.000 0.000 0.277 45 N C -2.305 173.229 175.510 0.040 0.000 1.177 45 N CA -1.685 51.400 53.050 0.058 0.000 0.882 45 N CB 1.643 40.179 38.487 0.083 0.000 1.481 45 N HN 0.211 nan 8.380 nan 0.000 0.547 46 P HA -0.062 nan 4.420 nan 0.000 0.217 46 P C 0.471 177.777 177.300 0.009 0.000 1.151 46 P CA 0.535 63.644 63.100 0.016 0.000 0.828 46 P CB 0.157 31.863 31.700 0.010 0.000 0.788 47 S N 0.280 115.982 115.700 0.004 0.000 2.566 47 S HA -0.008 4.462 4.470 0.000 0.000 0.280 47 S C 1.516 176.118 174.600 0.003 0.000 1.343 47 S CA -0.234 57.958 58.200 -0.013 0.000 1.036 47 S CB 0.504 63.678 63.200 -0.045 0.000 0.866 47 S HN 0.177 nan 8.310 nan 0.000 0.526 48 R N 1.566 122.063 120.500 -0.004 0.000 2.206 48 R HA 0.175 4.515 4.340 0.000 0.000 0.198 48 R C 1.750 178.059 176.300 0.016 0.000 0.986 48 R CA 0.913 57.018 56.100 0.008 0.000 1.029 48 R CB -0.320 29.982 30.300 0.003 0.000 0.966 48 R HN 0.603 nan 8.270 nan 0.000 0.487 49 S N 0.707 116.407 115.700 -0.000 0.000 2.665 49 S HA 0.260 4.730 4.470 0.000 0.000 0.240 49 S C 0.709 175.320 174.600 0.019 0.000 1.081 49 S CA -0.592 57.614 58.200 0.010 0.000 0.887 49 S CB 0.021 63.215 63.200 -0.011 0.000 0.805 49 S HN 0.084 nan 8.310 nan 0.000 0.486 50 L N 2.960 124.149 121.223 -0.057 0.000 2.433 50 L HA 0.361 4.701 4.340 0.000 0.000 0.284 50 L C -0.270 176.689 176.870 0.149 0.000 1.120 50 L CA -0.069 54.695 54.840 -0.127 0.000 0.879 50 L CB -0.004 41.729 42.059 -0.543 0.000 1.232 50 L HN 0.280 nan 8.230 nan 0.000 0.454 51 Q N 2.677 122.688 119.800 0.352 0.000 2.241 51 Q HA 0.259 4.599 4.340 0.000 0.000 0.254 51 Q C 0.171 176.490 176.000 0.531 0.000 0.917 51 Q CA -0.493 55.523 55.803 0.354 0.000 0.919 51 Q CB 2.072 30.971 28.738 0.269 0.000 1.237 51 Q HN 0.429 nan 8.270 nan 0.000 0.434 52 K N 1.399 122.025 120.400 0.376 0.000 2.358 52 K HA 0.280 4.600 4.320 0.000 0.000 0.197 52 K C -0.121 176.526 176.600 0.078 0.000 1.025 52 K CA 0.333 56.769 56.287 0.248 0.000 1.104 52 K CB 0.625 33.177 32.500 0.087 0.000 0.855 52 K HN 0.446 nan 8.250 nan 0.000 0.531 53 I N 0.081 120.738 120.570 0.145 0.000 2.545 53 I HA 0.228 4.398 4.170 0.000 0.000 0.292 53 I C -0.674 175.539 176.117 0.161 0.000 1.040 53 I CA -0.716 60.614 61.300 0.050 0.000 1.068 53 I CB 2.257 40.281 38.000 0.039 0.000 1.251 53 I HN -0.163 nan 8.210 nan 0.000 0.424 54 S N 3.572 119.295 115.700 0.038 0.000 2.596 54 S HA 0.329 4.799 4.470 0.000 0.000 0.270 54 S C -1.231 172.990 174.600 -0.631 0.000 1.155 54 S CA -0.675 57.479 58.200 -0.076 0.000 0.827 54 S CB 1.771 64.987 63.200 0.027 0.000 1.130 54 S HN 0.678 nan 8.310 nan 0.000 0.467 55 E N 1.769 121.417 120.200 -0.919 0.000 2.366 55 E HA 0.358 4.708 4.350 0.000 0.000 0.266 55 E C 0.062 176.484 176.600 -0.296 0.000 1.051 55 E CA -0.235 55.628 56.400 -0.895 0.000 0.884 55 E CB 0.561 29.936 29.700 -0.542 0.000 1.006 55 E HN 0.620 nan 8.360 nan 0.000 0.417 56 L N 2.720 123.859 121.223 -0.140 0.000 2.670 56 L HA 0.284 4.624 4.340 0.000 0.000 0.177 56 L C -0.001 176.956 176.870 0.144 0.000 1.181 56 L CA -0.183 54.676 54.840 0.032 0.000 0.856 56 L CB 0.266 42.401 42.059 0.127 0.000 1.205 56 L HN 0.560 nan 8.230 nan 0.000 0.506 57 Y N -0.062 120.226 120.300 -0.019 0.000 2.638 57 Y HA 0.186 4.736 4.550 0.000 0.000 0.339 57 Y C 0.555 176.457 175.900 0.004 0.000 1.084 57 Y CA -1.164 56.931 58.100 -0.008 0.000 1.068 57 Y CB 1.141 39.602 38.460 0.001 0.000 1.294 57 Y HN 0.069 nan 8.280 nan 0.000 0.480 58 D N 0.564 120.753 120.400 -0.351 0.000 3.000 58 D HA -0.261 4.379 4.640 0.000 0.000 0.196 58 D C 0.791 177.079 176.300 -0.020 0.000 1.110 58 D CA 2.092 55.967 54.000 -0.208 0.000 0.873 58 D CB 0.112 40.747 40.800 -0.275 0.000 0.948 58 D HN 0.395 nan 8.370 nan 0.000 0.496 59 R N -0.584 119.952 120.500 0.060 0.000 2.629 59 R HA 0.356 4.696 4.340 0.000 0.000 0.386 59 R C -0.332 176.080 176.300 0.186 0.000 1.071 59 R CA -0.189 55.982 56.100 0.119 0.000 1.104 59 R CB 0.859 31.224 30.300 0.108 0.000 1.370 59 R HN 0.120 nan 8.270 nan 0.000 0.574 60 V N -0.318 119.705 119.914 0.181 0.000 2.686 60 V HA 0.826 4.946 4.120 0.000 0.000 0.306 60 V C -0.703 175.473 176.094 0.136 0.000 1.065 60 V CA -0.658 61.764 62.300 0.203 0.000 0.894 60 V CB 1.978 33.937 31.823 0.226 0.000 1.004 60 V HN 0.342 nan 8.190 nan 0.000 0.424 61 G N 4.458 113.367 108.800 0.183 0.000 2.454 61 G HA2 0.699 4.659 3.960 0.000 0.000 0.329 61 G HA3 0.699 4.659 3.960 0.000 0.000 0.329 61 G C -1.698 173.202 174.900 -0.000 0.000 1.177 61 G CA -0.652 44.448 45.100 0.001 0.000 0.951 61 G HN 0.839 nan 8.290 nan 0.000 0.485 62 F N 1.273 120.989 119.950 -0.391 0.000 2.507 62 F HA 0.752 5.279 4.527 0.000 0.000 0.325 62 F C -0.200 175.310 175.800 -0.484 0.000 1.116 62 F CA -0.872 56.951 58.000 -0.295 0.000 0.930 62 F CB 2.069 40.968 39.000 -0.169 0.000 1.146 62 F HN 0.718 nan 8.300 nan 0.000 0.447 63 A N 4.487 126.704 122.820 -1.004 0.000 2.459 63 A HA 0.941 5.261 4.320 0.000 0.000 0.296 63 A C -1.733 175.294 177.584 -0.927 0.000 1.039 63 A CA -0.090 51.478 52.037 -0.781 0.000 0.698 63 A CB 1.130 19.914 19.000 -0.360 0.000 1.261 63 A HN 1.565 nan 8.150 nan 0.000 0.405 64 A N 0.690 122.993 122.820 -0.862 0.000 2.556 64 A HA 1.005 5.325 4.320 0.000 0.000 0.294 64 A C -0.424 176.685 177.584 -0.791 0.000 1.091 64 A CA -0.035 51.519 52.037 -0.805 0.000 0.704 64 A CB 1.461 19.957 19.000 -0.841 0.000 1.300 64 A HN 2.548 nan 8.150 nan 0.000 0.406 65 A N -0.224 122.303 122.820 -0.489 0.000 2.401 65 A HA 1.018 5.338 4.320 0.000 0.000 0.310 65 A C 0.295 177.852 177.584 -0.045 0.000 1.075 65 A CA 0.180 52.052 52.037 -0.274 0.000 0.746 65 A CB 1.345 20.281 19.000 -0.106 0.000 1.277 65 A HN 2.843 nan 8.150 nan 0.000 0.425 66 G N 0.431 109.338 108.800 0.177 0.000 2.260 66 G HA2 0.179 4.139 3.960 0.000 0.000 0.250 66 G HA3 0.179 4.139 3.960 0.000 0.000 0.250 66 G C -0.701 174.435 174.900 0.392 0.000 1.340 66 G CA -0.380 44.881 45.100 0.268 0.000 1.056 66 G HN 0.830 nan 8.290 nan 0.000 0.471 67 K N 0.581 121.132 120.400 0.251 0.000 2.378 67 K HA 0.372 4.693 4.320 0.000 0.000 0.288 67 K C 1.220 177.812 176.600 -0.014 0.000 1.057 67 K CA -0.233 56.126 56.287 0.120 0.000 0.971 67 K CB 0.151 32.652 32.500 0.002 0.000 0.975 67 K HN 0.422 nan 8.250 nan 0.000 0.475 68 F N 5.606 125.405 119.950 -0.251 0.000 2.025 68 F HA -0.370 4.157 4.527 0.000 0.000 0.297 68 F C 2.108 177.417 175.800 -0.818 0.000 1.132 68 F CA 2.434 59.932 58.000 -0.837 0.000 1.191 68 F CB -0.210 38.559 39.000 -0.384 0.000 0.963 68 F HN 0.784 nan 8.300 nan 0.000 0.481 69 N N 0.389 118.938 118.700 -0.251 0.000 2.334 69 N HA -0.242 4.498 4.740 0.000 0.000 0.187 69 N C 1.305 176.611 175.510 -0.340 0.000 1.016 69 N CA 1.955 54.858 53.050 -0.245 0.000 0.879 69 N CB -0.732 37.715 38.487 -0.067 0.000 0.965 69 N HN 0.601 nan 8.380 nan 0.000 0.438 70 E N 0.039 120.007 120.200 -0.387 0.000 2.075 70 E HA -0.047 4.303 4.350 0.000 0.000 0.190 70 E C 1.779 178.376 176.600 -0.004 0.000 0.969 70 E CA 0.905 57.104 56.400 -0.335 0.000 0.815 70 E CB -0.303 29.038 29.700 -0.599 0.000 0.776 70 E HN 0.564 nan 8.360 nan 0.000 0.457 71 F N 1.394 121.333 119.950 -0.018 0.000 2.367 71 F HA 0.075 4.602 4.527 0.000 0.000 0.298 71 F C 1.653 177.402 175.800 -0.085 0.000 1.094 71 F CA 0.921 58.957 58.000 0.059 0.000 1.409 71 F CB -0.531 38.537 39.000 0.113 0.000 1.064 71 F HN -0.130 nan 8.300 nan 0.000 0.528 72 D N 0.617 120.616 120.400 -0.670 0.000 2.144 72 D HA -0.225 4.415 4.640 0.000 0.000 0.200 72 D C 2.121 178.272 176.300 -0.249 0.000 0.978 72 D CA 1.305 54.968 54.000 -0.562 0.000 0.833 72 D CB -0.430 39.748 40.800 -1.037 0.000 0.961 72 D HN 0.267 nan 8.370 nan 0.000 0.470 73 N N 0.188 118.791 118.700 -0.161 0.000 2.025 73 N HA -0.160 4.580 4.740 0.000 0.000 0.194 73 N C 2.070 177.603 175.510 0.039 0.000 1.044 73 N CA 1.150 54.190 53.050 -0.017 0.000 0.851 73 N CB -0.342 38.195 38.487 0.083 0.000 1.036 73 N HN 0.285 nan 8.380 nan 0.000 0.422 74 L N 0.959 122.264 121.223 0.137 0.000 2.042 74 L HA -0.155 4.185 4.340 0.000 0.000 0.210 74 L C 2.861 179.800 176.870 0.116 0.000 1.076 74 L CA 1.093 56.074 54.840 0.235 0.000 0.749 74 L CB -0.488 41.786 42.059 0.358 0.000 0.893 74 L HN 0.250 nan 8.230 nan 0.000 0.432 75 R N 0.346 120.706 120.500 -0.233 0.000 2.096 75 R HA -0.214 4.126 4.340 0.000 0.000 0.240 75 R C 2.512 178.639 176.300 -0.288 0.000 1.139 75 R CA 1.806 57.484 56.100 -0.702 0.000 0.952 75 R CB -0.106 29.742 30.300 -0.753 0.000 0.854 75 R HN 0.316 nan 8.270 nan 0.000 0.436 76 R N -0.842 119.568 120.500 -0.151 0.000 2.070 76 R HA -0.088 4.252 4.340 0.000 0.000 0.232 76 R C 2.474 178.754 176.300 -0.034 0.000 1.138 76 R CA 1.405 57.460 56.100 -0.075 0.000 0.936 76 R CB -0.858 29.414 30.300 -0.047 0.000 0.839 76 R HN 0.411 nan 8.270 nan 0.000 0.429 77 G N 0.439 109.233 108.800 -0.009 0.000 2.547 77 G HA2 -0.320 3.640 3.960 0.000 0.000 0.221 77 G HA3 -0.320 3.640 3.960 0.000 0.000 0.221 77 G C 1.480 176.370 174.900 -0.016 0.000 1.140 77 G CA 1.285 46.382 45.100 -0.004 0.000 0.760 77 G HN 0.496 nan 8.290 nan 0.000 0.583 78 G N 1.165 109.954 108.800 -0.018 0.000 2.511 78 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 78 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 78 G C 1.772 176.702 174.900 0.051 0.000 1.218 78 G CA 0.947 46.042 45.100 -0.009 0.000 0.788 78 G HN 0.443 nan 8.290 nan 0.000 0.560 79 I N 0.213 120.793 120.570 0.017 0.000 2.185 79 I HA -0.261 3.909 4.170 0.000 0.000 0.246 79 I C 3.037 179.168 176.117 0.023 0.000 1.088 79 I CA 1.197 62.512 61.300 0.024 0.000 1.347 79 I CB -0.322 37.674 38.000 -0.007 0.000 1.041 79 I HN 0.163 nan 8.210 nan 0.000 0.415 80 Q N 0.464 120.277 119.800 0.022 0.000 1.985 80 Q HA -0.253 4.087 4.340 0.000 0.000 0.207 80 Q C 2.219 178.244 176.000 0.041 0.000 0.996 80 Q CA 2.131 57.950 55.803 0.027 0.000 0.851 80 Q CB -0.679 28.076 28.738 0.030 0.000 0.921 80 Q HN 0.503 nan 8.270 nan 0.000 0.418 81 F N 0.819 120.717 119.950 -0.087 0.000 2.095 81 F HA -0.199 4.328 4.527 0.000 0.000 0.298 81 F C 2.074 177.806 175.800 -0.114 0.000 1.104 81 F CA 1.580 59.518 58.000 -0.105 0.000 1.232 81 F CB -0.679 38.229 39.000 -0.154 0.000 0.987 81 F HN 0.080 nan 8.300 nan 0.000 0.475 82 A N 0.532 123.171 122.820 -0.301 0.000 1.834 82 A HA -0.252 4.068 4.320 0.000 0.000 0.216 82 A C 2.155 179.439 177.584 -0.501 0.000 1.203 82 A CA 2.103 53.839 52.037 -0.501 0.000 0.621 82 A CB -1.410 17.459 19.000 -0.219 0.000 0.841 82 A HN 0.492 nan 8.150 nan 0.000 0.446 83 D N -0.742 119.571 120.400 -0.145 0.000 2.157 83 D HA -0.159 4.481 4.640 0.000 0.000 0.191 83 D C 2.061 178.328 176.300 -0.055 0.000 1.004 83 D CA 2.116 56.132 54.000 0.027 0.000 0.854 83 D CB -0.681 40.157 40.800 0.063 0.000 0.936 83 D HN 0.470 nan 8.370 nan 0.000 0.446 84 T N 1.082 115.566 114.554 -0.117 0.000 2.622 84 T HA -0.182 4.168 4.350 0.000 0.000 0.266 84 T C 1.975 176.578 174.700 -0.161 0.000 1.047 84 T CA 0.902 62.949 62.100 -0.089 0.000 1.159 84 T CB -0.084 68.731 68.868 -0.089 0.000 0.863 84 T HN 0.043 nan 8.240 nan 0.000 0.422 85 R N 0.723 121.004 120.500 -0.365 0.000 2.119 85 R HA -0.096 4.244 4.340 0.000 0.000 0.246 85 R C 2.711 178.906 176.300 -0.176 0.000 1.146 85 R CA 1.895 57.792 56.100 -0.339 0.000 0.962 85 R CB -1.224 28.668 30.300 -0.680 0.000 0.863 85 R HN 0.533 nan 8.270 nan 0.000 0.442 86 G N -1.179 107.484 108.800 -0.229 0.000 2.443 86 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 86 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 86 G C 1.320 176.283 174.900 0.104 0.000 1.131 86 G CA 0.489 45.566 45.100 -0.038 0.000 0.775 86 G HN 0.401 nan 8.290 nan 0.000 0.547 87 Y N 1.691 121.947 120.300 -0.074 0.000 2.365 87 Y HA 0.350 4.900 4.550 0.000 0.000 0.293 87 Y C 2.723 178.535 175.900 -0.146 0.000 1.119 87 Y CA 0.366 58.423 58.100 -0.072 0.000 1.203 87 Y CB -0.340 38.080 38.460 -0.067 0.000 1.026 87 Y HN 0.217 nan 8.280 nan 0.000 0.549 88 A N -0.481 122.148 122.820 -0.319 0.000 1.858 88 A HA -0.126 4.194 4.320 0.000 0.000 0.216 88 A C 1.414 178.570 177.584 -0.713 0.000 1.190 88 A CA 2.125 53.767 52.037 -0.658 0.000 0.617 88 A CB -0.862 17.618 19.000 -0.866 0.000 0.827 88 A HN 0.524 nan 8.150 nan 0.000 0.443 89 Y N -2.054 118.179 120.300 -0.112 0.000 2.917 89 Y HA 0.502 5.052 4.550 0.000 0.000 0.177 89 Y C 0.481 176.355 175.900 -0.043 0.000 0.935 89 Y CA -0.083 57.970 58.100 -0.078 0.000 1.653 89 Y CB -0.009 38.413 38.460 -0.064 0.000 1.223 89 Y HN 0.313 nan 8.280 nan 0.000 0.443 90 D N -2.044 118.466 120.400 0.183 0.000 2.623 90 D HA 0.302 4.942 4.640 0.000 0.000 0.241 90 D C 0.330 176.721 176.300 0.153 0.000 1.241 90 D CA -0.558 53.522 54.000 0.133 0.000 0.788 90 D CB 1.231 42.101 40.800 0.115 0.000 1.413 90 D HN 0.041 nan 8.370 nan 0.000 0.429 91 R N 0.899 121.520 120.500 0.202 0.000 2.133 91 R HA -0.210 4.130 4.340 0.000 0.000 0.245 91 R C 1.530 177.997 176.300 0.278 0.000 1.137 91 R CA 1.220 57.520 56.100 0.334 0.000 0.947 91 R CB -0.367 30.070 30.300 0.228 0.000 0.865 91 R HN 0.312 nan 8.270 nan 0.000 0.437 92 R N 0.896 121.523 120.500 0.210 0.000 2.341 92 R HA -0.091 4.249 4.340 0.000 0.000 0.213 92 R C 0.255 176.679 176.300 0.207 0.000 1.082 92 R CA 1.137 57.398 56.100 0.267 0.000 1.017 92 R CB -0.004 30.446 30.300 0.249 0.000 0.860 92 R HN 0.289 nan 8.270 nan 0.000 0.473 93 D N -1.380 119.095 120.400 0.124 0.000 2.402 93 D HA 0.079 4.720 4.640 0.000 0.000 0.216 93 D C -0.565 175.732 176.300 -0.005 0.000 1.128 93 D CA 0.044 54.072 54.000 0.046 0.000 0.833 93 D CB 0.596 41.404 40.800 0.014 0.000 0.971 93 D HN -0.122 nan 8.370 nan 0.000 0.503 94 V N 1.146 121.055 119.914 -0.008 0.000 2.481 94 V HA 0.345 4.465 4.120 0.000 0.000 0.286 94 V C 1.422 177.552 176.094 0.060 0.000 1.042 94 V CA -0.043 62.207 62.300 -0.084 0.000 0.928 94 V CB 1.716 33.339 31.823 -0.332 0.000 0.986 94 V HN 0.233 nan 8.190 nan 0.000 0.462 95 T N -0.468 114.124 114.554 0.062 0.000 2.958 95 T HA 0.315 4.665 4.350 0.000 0.000 0.256 95 T C 1.466 176.244 174.700 0.129 0.000 0.983 95 T CA 1.163 63.328 62.100 0.108 0.000 0.924 95 T CB 0.655 69.565 68.868 0.070 0.000 1.136 95 T HN 1.458 nan 8.240 nan 0.000 0.506 96 G N 2.483 111.348 108.800 0.108 0.000 2.609 96 G HA2 -0.418 3.542 3.960 0.000 0.000 0.235 96 G HA3 -0.418 3.542 3.960 0.000 0.000 0.235 96 G C 1.295 176.163 174.900 -0.054 0.000 1.177 96 G CA 0.720 45.891 45.100 0.119 0.000 0.707 96 G HN 0.609 nan 8.290 nan 0.000 0.513 97 R N 1.085 121.521 120.500 -0.106 0.000 2.105 97 R HA -0.066 4.274 4.340 0.000 0.000 0.239 97 R C 2.544 178.700 176.300 -0.240 0.000 1.135 97 R CA 2.529 58.396 56.100 -0.389 0.000 0.967 97 R CB -0.571 29.669 30.300 -0.100 0.000 0.861 97 R HN 0.730 nan 8.270 nan 0.000 0.442 98 Q N -0.090 119.668 119.800 -0.071 0.000 1.993 98 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 98 Q C 2.253 178.231 176.000 -0.037 0.000 0.984 98 Q CA 1.683 57.483 55.803 -0.005 0.000 0.837 98 Q CB -0.146 28.668 28.738 0.127 0.000 0.902 98 Q HN 0.188 nan 8.270 nan 0.000 0.423 99 L N 0.405 121.645 121.223 0.028 0.000 2.127 99 L HA -0.211 4.129 4.340 0.000 0.000 0.211 99 L C 2.295 179.152 176.870 -0.021 0.000 1.089 99 L CA 1.634 56.464 54.840 -0.017 0.000 0.757 99 L CB -0.826 41.315 42.059 0.138 0.000 0.899 99 L HN 0.192 nan 8.230 nan 0.000 0.434 100 A N -0.255 122.534 122.820 -0.051 0.000 1.865 100 A HA -0.253 4.067 4.320 0.000 0.000 0.217 100 A C 2.229 179.764 177.584 -0.082 0.000 1.191 100 A CA 2.001 53.993 52.037 -0.075 0.000 0.623 100 A CB -0.703 18.036 19.000 -0.435 0.000 0.826 100 A HN 0.483 nan 8.150 nan 0.000 0.444 101 N N 0.145 118.752 118.700 -0.155 0.000 2.060 101 N HA -0.168 4.572 4.740 0.000 0.000 0.195 101 N C 1.829 177.238 175.510 -0.169 0.000 1.028 101 N CA 1.903 54.867 53.050 -0.143 0.000 0.861 101 N CB -0.611 37.789 38.487 -0.145 0.000 1.029 101 N HN 0.289 nan 8.380 nan 0.000 0.428 102 V N 0.752 120.502 119.914 -0.275 0.000 2.237 102 V HA -0.246 3.874 4.120 0.000 0.000 0.245 102 V C 1.970 177.898 176.094 -0.276 0.000 1.046 102 V CA 1.563 63.613 62.300 -0.417 0.000 1.007 102 V CB -0.936 30.428 31.823 -0.765 0.000 0.638 102 V HN 0.198 nan 8.190 nan 0.000 0.445 103 Y N 0.852 121.077 120.300 -0.125 0.000 2.165 103 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 103 Y C 2.569 178.423 175.900 -0.076 0.000 1.155 103 Y CA 1.327 59.388 58.100 -0.065 0.000 1.164 103 Y CB -1.196 37.267 38.460 0.005 0.000 0.978 103 Y HN 0.192 nan 8.280 nan 0.000 0.513 104 A N -0.533 122.324 122.820 0.062 0.000 1.902 104 A HA -0.278 4.042 4.320 0.000 0.000 0.217 104 A C 2.154 179.715 177.584 -0.039 0.000 1.181 104 A CA 1.911 53.944 52.037 -0.008 0.000 0.623 104 A CB -0.746 18.232 19.000 -0.037 0.000 0.818 104 A HN 0.406 nan 8.150 nan 0.000 0.443 105 Q N -0.440 119.318 119.800 -0.069 0.000 1.993 105 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 105 Q C 2.203 178.162 176.000 -0.068 0.000 0.984 105 Q CA 2.592 58.347 55.803 -0.081 0.000 0.837 105 Q CB -0.906 27.758 28.738 -0.123 0.000 0.902 105 Q HN 0.631 nan 8.270 nan 0.000 0.423 106 T N 0.905 115.410 114.554 -0.081 0.000 2.607 106 T HA -0.178 4.172 4.350 0.000 0.000 0.267 106 T C 1.796 176.455 174.700 -0.068 0.000 1.049 106 T CA 1.651 63.703 62.100 -0.080 0.000 1.162 106 T CB -0.528 68.293 68.868 -0.077 0.000 0.863 106 T HN 0.212 nan 8.240 nan 0.000 0.424 107 L N 0.691 121.894 121.223 -0.032 0.000 2.079 107 L HA -0.058 4.282 4.340 0.000 0.000 0.210 107 L C 3.032 179.920 176.870 0.030 0.000 1.081 107 L CA 1.354 56.183 54.840 -0.017 0.000 0.752 107 L CB -1.159 40.914 42.059 0.023 0.000 0.896 107 L HN 0.407 nan 8.230 nan 0.000 0.433 108 G N -0.411 108.392 108.800 0.005 0.000 2.491 108 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 108 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 108 G C 1.539 176.487 174.900 0.079 0.000 1.180 108 G CA 1.499 46.617 45.100 0.029 0.000 0.774 108 G HN 0.320 nan 8.290 nan 0.000 0.562 109 T N 1.468 116.037 114.554 0.026 0.000 2.652 109 T HA -0.112 4.238 4.350 0.000 0.000 0.267 109 T C 2.385 177.107 174.700 0.036 0.000 1.039 109 T CA 1.252 63.363 62.100 0.019 0.000 1.153 109 T CB -0.269 68.587 68.868 -0.020 0.000 0.863 109 T HN 0.256 nan 8.240 nan 0.000 0.428 110 I N 0.401 120.977 120.570 0.010 0.000 2.113 110 I HA -0.228 3.942 4.170 0.000 0.000 0.242 110 I C 2.132 178.317 176.117 0.114 0.000 1.064 110 I CA 1.611 62.919 61.300 0.014 0.000 1.320 110 I CB -0.457 37.474 38.000 -0.115 0.000 1.028 110 I HN 0.129 nan 8.210 nan 0.000 0.406 111 F N 1.214 121.182 119.950 0.030 0.000 2.373 111 F HA -0.223 4.304 4.527 0.000 0.000 0.300 111 F C 2.134 177.966 175.800 0.053 0.000 1.080 111 F CA 1.731 59.775 58.000 0.074 0.000 1.417 111 F CB -0.234 38.819 39.000 0.087 0.000 1.070 111 F HN 0.036 nan 8.300 nan 0.000 0.546 112 T N -1.756 112.831 114.554 0.055 0.000 3.111 112 T HA 0.028 4.378 4.350 0.000 0.000 0.236 112 T C 1.516 176.197 174.700 -0.032 0.000 0.984 112 T CA 0.611 62.702 62.100 -0.014 0.000 1.195 112 T CB -0.062 68.833 68.868 0.044 0.000 0.929 112 T HN -0.028 nan 8.240 nan 0.000 0.431 113 E N 1.319 121.517 120.200 -0.004 0.000 2.033 113 E HA 0.095 4.445 4.350 0.000 0.000 0.189 113 E C 0.891 177.489 176.600 -0.003 0.000 0.979 113 E CA 0.635 57.032 56.400 -0.005 0.000 0.802 113 E CB -0.073 29.628 29.700 0.000 0.000 0.763 113 E HN 0.349 nan 8.360 nan 0.000 0.449 114 Q N 0.080 119.888 119.800 0.013 0.000 2.386 114 Q HA 0.070 4.410 4.340 0.000 0.000 0.282 114 Q C 1.017 177.026 176.000 0.016 0.000 1.050 114 Q CA 0.499 56.324 55.803 0.037 0.000 0.918 114 Q CB 0.962 29.756 28.738 0.093 0.000 1.266 114 Q HN 0.232 nan 8.270 nan 0.000 0.423 115 A N 3.492 126.325 122.820 0.020 0.000 1.841 115 A HA -0.139 4.181 4.320 0.000 0.000 0.216 115 A C 0.989 178.569 177.584 -0.006 0.000 1.199 115 A CA 1.501 53.538 52.037 0.000 0.000 0.621 115 A CB -0.005 18.998 19.000 0.006 0.000 0.835 115 A HN 0.557 nan 8.150 nan 0.000 0.445 116 K N 0.905 121.321 120.400 0.026 0.000 2.235 116 K HA 0.359 4.679 4.320 0.000 0.000 0.266 116 K C -3.077 173.586 176.600 0.105 0.000 0.980 116 K CA -2.345 53.961 56.287 0.032 0.000 0.849 116 K CB 1.476 33.989 32.500 0.022 0.000 1.098 116 K HN 0.123 nan 8.250 nan 0.000 0.445 117 P HA 0.061 nan 4.420 nan 0.000 0.275 117 P C -0.634 176.877 177.300 0.352 0.000 1.228 117 P CA -0.267 62.996 63.100 0.271 0.000 0.786 117 P CB 0.266 32.172 31.700 0.344 0.000 0.927 118 Y N 0.662 121.067 120.300 0.175 0.000 2.717 118 Y HA -0.035 4.515 4.550 0.000 0.000 0.330 118 Y C 1.428 177.416 175.900 0.146 0.000 1.217 118 Y CA 0.490 58.678 58.100 0.146 0.000 1.506 118 Y CB -0.166 38.388 38.460 0.156 0.000 1.268 118 Y HN 0.387 nan 8.280 nan 0.000 0.561 119 E N 3.354 123.644 120.200 0.150 0.000 2.028 119 E HA 0.363 4.713 4.350 0.000 0.000 0.275 119 E C -0.886 175.809 176.600 0.158 0.000 1.171 119 E CA -0.329 56.131 56.400 0.101 0.000 1.186 119 E CB 0.010 29.731 29.700 0.034 0.000 1.256 119 E HN 0.406 nan 8.360 nan 0.000 0.474 120 V N -1.491 118.559 119.914 0.226 0.000 3.188 120 V HA 0.615 4.735 4.120 0.000 0.000 0.305 120 V C -0.813 175.385 176.094 0.173 0.000 1.232 120 V CA -1.124 61.307 62.300 0.218 0.000 1.043 120 V CB 2.412 34.414 31.823 0.299 0.000 1.068 120 V HN 0.292 nan 8.190 nan 0.000 0.439 121 E N 0.643 120.886 120.200 0.072 0.000 2.308 121 E HA 0.734 5.084 4.350 0.000 0.000 0.275 121 E C -2.160 174.373 176.600 -0.111 0.000 0.890 121 E CA -0.634 55.775 56.400 0.014 0.000 0.754 121 E CB 2.293 32.010 29.700 0.028 0.000 1.207 121 E HN 0.724 nan 8.360 nan 0.000 0.426 122 L N 2.243 123.378 121.223 -0.147 0.000 2.301 122 L HA 0.671 5.011 4.340 0.000 0.000 0.264 122 L C -1.162 175.560 176.870 -0.246 0.000 1.016 122 L CA -0.745 53.911 54.840 -0.307 0.000 0.821 122 L CB 2.089 43.931 42.059 -0.361 0.000 1.346 122 L HN 0.701 nan 8.230 nan 0.000 0.429 123 C N 1.798 120.893 119.300 -0.342 0.000 2.599 123 C HA 0.796 5.256 4.460 0.000 0.000 0.354 123 C C -1.071 173.875 174.990 -0.075 0.000 1.092 123 C CA -0.509 58.433 59.018 -0.126 0.000 1.280 123 C CB 0.446 28.171 27.740 -0.026 0.000 1.829 123 C HN 0.490 nan 8.230 nan 0.000 0.454 124 V N 5.286 125.266 119.914 0.111 0.000 2.483 124 V HA 0.880 5.000 4.120 0.000 0.000 0.295 124 V C 0.503 176.805 176.094 0.347 0.000 1.035 124 V CA -0.051 62.391 62.300 0.236 0.000 0.896 124 V CB 1.488 33.479 31.823 0.281 0.000 0.986 124 V HN 1.183 nan 8.190 nan 0.000 0.447 125 A N 3.717 126.758 122.820 0.368 0.000 2.381 125 A HA 0.779 5.099 4.320 0.000 0.000 0.299 125 A C -0.707 177.064 177.584 0.310 0.000 1.049 125 A CA -0.573 51.669 52.037 0.341 0.000 0.715 125 A CB 1.458 20.694 19.000 0.394 0.000 1.222 125 A HN 0.843 nan 8.150 nan 0.000 0.428 126 E N 1.304 121.658 120.200 0.256 0.000 2.227 126 E HA 0.647 4.997 4.350 0.000 0.000 0.268 126 E C -1.866 174.840 176.600 0.178 0.000 0.907 126 E CA -0.636 55.904 56.400 0.233 0.000 0.786 126 E CB 2.200 32.050 29.700 0.251 0.000 1.191 126 E HN 0.631 nan 8.360 nan 0.000 0.411 127 V N 3.399 123.422 119.914 0.182 0.000 2.569 127 V HA 0.623 4.743 4.120 0.000 0.000 0.301 127 V C -0.380 175.821 176.094 0.178 0.000 1.044 127 V CA -0.149 62.238 62.300 0.144 0.000 0.874 127 V CB 1.174 33.069 31.823 0.120 0.000 1.002 127 V HN 0.985 nan 8.190 nan 0.000 0.424 128 A N 5.671 128.584 122.820 0.155 0.000 2.655 128 A HA 0.009 4.329 4.320 0.000 0.000 0.226 128 A C 0.442 178.198 177.584 0.287 0.000 1.081 128 A CA 0.750 52.898 52.037 0.185 0.000 0.802 128 A CB -0.435 18.619 19.000 0.091 0.000 0.973 128 A HN 1.023 nan 8.150 nan 0.000 0.501 129 H N -0.106 119.021 119.070 0.096 0.000 2.730 129 H HA 0.035 4.591 4.556 0.000 0.000 0.376 129 H C 1.013 176.435 175.328 0.157 0.000 1.299 129 H CA 0.156 56.278 56.048 0.123 0.000 1.447 129 H CB 0.191 30.018 29.762 0.107 0.000 1.493 129 H HN 0.798 nan 8.280 nan 0.000 0.619 130 Y N 1.792 122.181 120.300 0.147 0.000 1.911 130 Y HA -0.313 4.237 4.550 0.000 0.000 0.244 130 Y C 2.288 178.232 175.900 0.074 0.000 1.139 130 Y CA 2.043 60.193 58.100 0.084 0.000 1.070 130 Y CB -1.013 37.481 38.460 0.057 0.000 0.919 130 Y HN 0.756 nan 8.280 nan 0.000 0.497 131 G N 0.150 108.854 108.800 -0.160 0.000 2.484 131 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 131 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 131 G C 0.558 175.393 174.900 -0.110 0.000 1.219 131 G CA 0.558 45.492 45.100 -0.276 0.000 0.791 131 G HN 0.564 nan 8.290 nan 0.000 0.550 132 E N 1.328 121.514 120.200 -0.024 0.000 2.641 132 E HA 0.031 4.381 4.350 0.000 0.000 0.272 132 E C -0.503 176.095 176.600 -0.003 0.000 0.990 132 E CA 0.825 57.218 56.400 -0.013 0.000 0.971 132 E CB 0.192 29.885 29.700 -0.011 0.000 0.967 132 E HN 0.291 nan 8.360 nan 0.000 0.464 133 T N 2.089 116.636 114.554 -0.013 0.000 2.809 133 T HA 0.619 4.969 4.350 0.000 0.000 0.284 133 T C -0.648 174.050 174.700 -0.003 0.000 0.992 133 T CA -1.041 61.056 62.100 -0.005 0.000 0.957 133 T CB 1.683 70.542 68.868 -0.014 0.000 0.942 133 T HN 0.416 nan 8.240 nan 0.000 0.439 134 K N 1.158 121.563 120.400 0.007 0.000 2.551 134 K HA 0.462 4.782 4.320 0.000 0.000 0.269 134 K C -0.923 175.686 176.600 0.014 0.000 0.949 134 K CA -0.839 55.453 56.287 0.008 0.000 0.849 134 K CB 1.757 34.260 32.500 0.006 0.000 1.411 134 K HN 0.385 nan 8.250 nan 0.000 0.432 135 R N 3.586 124.093 120.500 0.011 0.000 2.399 135 R HA 0.155 4.495 4.340 0.000 0.000 0.324 135 R C -2.057 174.253 176.300 0.015 0.000 1.030 135 R CA -1.284 54.825 56.100 0.014 0.000 0.984 135 R CB -0.078 30.228 30.300 0.010 0.000 0.961 135 R HN 0.539 nan 8.270 nan 0.000 0.433 136 P HA -0.017 nan 4.420 nan 0.000 0.264 136 P C -0.576 176.721 177.300 -0.004 0.000 1.183 136 P CA 0.322 63.437 63.100 0.024 0.000 0.763 136 P CB 0.645 32.356 31.700 0.018 0.000 0.807 137 E N 2.248 122.442 120.200 -0.010 0.000 2.199 137 E HA 0.520 4.870 4.350 0.000 0.000 0.269 137 E C -0.998 175.503 176.600 -0.166 0.000 0.899 137 E CA -0.742 55.583 56.400 -0.125 0.000 0.772 137 E CB 0.916 30.541 29.700 -0.125 0.000 1.155 137 E HN 0.371 nan 8.360 nan 0.000 0.408 138 L N 4.128 125.155 121.223 -0.327 0.000 2.365 138 L HA 0.509 4.849 4.340 0.000 0.000 0.273 138 L C -1.278 175.323 176.870 -0.447 0.000 1.000 138 L CA -0.986 53.708 54.840 -0.242 0.000 0.819 138 L CB 1.186 43.158 42.059 -0.145 0.000 1.284 138 L HN 0.614 nan 8.230 nan 0.000 0.418 139 Y N 1.315 121.619 120.300 0.007 0.000 2.425 139 Y HA 0.521 5.072 4.550 0.000 0.000 0.344 139 Y C -0.145 175.737 175.900 -0.030 0.000 0.969 139 Y CA -0.704 57.390 58.100 -0.010 0.000 1.052 139 Y CB 2.179 40.652 38.460 0.022 0.000 1.215 139 Y HN 0.434 nan 8.280 nan 0.000 0.451 140 R N 3.309 123.867 120.500 0.098 0.000 2.310 140 R HA 0.652 4.992 4.340 0.000 0.000 0.324 140 R C -1.865 174.439 176.300 0.008 0.000 0.955 140 R CA -0.685 55.424 56.100 0.015 0.000 0.830 140 R CB 0.508 30.787 30.300 -0.036 0.000 1.154 140 R HN 0.658 nan 8.270 nan 0.000 0.458 141 I N 3.783 124.342 120.570 -0.018 0.000 2.362 141 I HA 0.227 4.397 4.170 0.000 0.000 0.289 141 I C 0.720 176.801 176.117 -0.060 0.000 0.994 141 I CA -0.359 60.922 61.300 -0.032 0.000 1.158 141 I CB 1.835 39.832 38.000 -0.006 0.000 1.315 141 I HN 0.590 nan 8.210 nan 0.000 0.451 142 T N 1.705 116.194 114.554 -0.108 0.000 2.862 142 T HA 0.278 4.629 4.350 0.000 0.000 0.276 142 T C 1.272 175.875 174.700 -0.163 0.000 0.974 142 T CA -0.293 61.715 62.100 -0.153 0.000 0.966 142 T CB 0.553 69.233 68.868 -0.313 0.000 1.072 142 T HN 0.597 nan 8.240 nan 0.000 0.538 143 Y N 0.465 120.732 120.300 -0.056 0.000 2.256 143 Y HA -0.061 4.489 4.550 0.000 0.000 0.288 143 Y C 1.896 177.699 175.900 -0.160 0.000 1.155 143 Y CA 1.492 59.578 58.100 -0.022 0.000 1.203 143 Y CB -0.882 37.605 38.460 0.045 0.000 0.980 143 Y HN 0.691 nan 8.280 nan 0.000 0.530 144 D N -0.447 119.375 120.400 -0.963 0.000 2.340 144 D HA 0.112 4.752 4.640 0.000 0.000 0.220 144 D C 1.738 177.713 176.300 -0.542 0.000 1.039 144 D CA 0.862 54.174 54.000 -1.146 0.000 0.866 144 D CB 0.108 40.020 40.800 -1.480 0.000 0.913 144 D HN 0.616 nan 8.370 nan 0.000 0.523 145 G N 0.107 108.706 108.800 -0.335 0.000 2.213 145 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 145 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 145 G C 0.368 175.168 174.900 -0.167 0.000 0.992 145 G CA 0.152 45.147 45.100 -0.175 0.000 0.632 145 G HN 0.399 nan 8.290 nan 0.000 0.511 146 S N 0.655 116.214 115.700 -0.235 0.000 2.563 146 S HA 0.518 4.988 4.470 0.000 0.000 0.284 146 S C 0.102 174.630 174.600 -0.120 0.000 1.331 146 S CA 0.470 58.565 58.200 -0.174 0.000 1.047 146 S CB 1.289 64.363 63.200 -0.210 0.000 0.859 146 S HN 0.696 nan 8.310 nan 0.000 0.514 147 I N 1.753 122.278 120.570 -0.074 0.000 2.607 147 I HA 0.659 4.829 4.170 0.000 0.000 0.290 147 I C -0.958 175.157 176.117 -0.004 0.000 1.129 147 I CA -0.519 60.765 61.300 -0.027 0.000 1.042 147 I CB 1.267 39.260 38.000 -0.012 0.000 1.242 147 I HN 0.717 nan 8.210 nan 0.000 0.421 148 A N 6.200 129.029 122.820 0.015 0.000 2.515 148 A HA 0.711 5.031 4.320 0.000 0.000 0.298 148 A C -1.548 176.043 177.584 0.013 0.000 1.059 148 A CA -0.642 51.395 52.037 0.001 0.000 0.698 148 A CB 1.548 20.517 19.000 -0.052 0.000 1.289 148 A HN 0.665 nan 8.150 nan 0.000 0.404 149 D N 1.693 122.067 120.400 -0.044 0.000 2.381 149 D HA 0.466 5.106 4.640 0.000 0.000 0.235 149 D C -0.672 175.480 176.300 -0.247 0.000 1.068 149 D CA -0.289 53.593 54.000 -0.195 0.000 0.832 149 D CB 1.416 41.998 40.800 -0.364 0.000 1.101 149 D HN 0.277 nan 8.370 nan 0.000 0.515 150 E N 2.460 122.495 120.200 -0.274 0.000 2.313 150 E HA 0.224 4.574 4.350 0.000 0.000 0.276 150 E C -1.459 174.945 176.600 -0.328 0.000 1.031 150 E CA -1.699 54.506 56.400 -0.325 0.000 0.857 150 E CB 1.540 31.005 29.700 -0.391 0.000 1.040 150 E HN 0.303 nan 8.360 nan 0.000 0.408 151 P HA 0.015 nan 4.420 nan 0.000 0.240 151 P C 0.063 177.223 177.300 -0.234 0.000 1.190 151 P CA 1.152 64.047 63.100 -0.342 0.000 0.781 151 P CB 0.446 31.873 31.700 -0.457 0.000 0.931 152 H N -1.539 117.370 119.070 -0.268 0.000 2.326 152 H HA 0.297 4.853 4.556 0.000 0.000 0.272 152 H C 0.174 175.370 175.328 -0.219 0.000 0.949 152 H CA -0.096 55.761 56.048 -0.317 0.000 1.175 152 H CB 0.559 29.982 29.762 -0.566 0.000 1.462 152 H HN 0.044 nan 8.280 nan 0.000 0.514 153 F N -0.649 119.169 119.950 -0.220 0.000 2.703 153 F HA 0.598 5.125 4.527 0.000 0.000 0.308 153 F C -2.138 173.591 175.800 -0.119 0.000 1.126 153 F CA -1.349 56.550 58.000 -0.169 0.000 0.959 153 F CB 1.122 40.000 39.000 -0.203 0.000 1.297 153 F HN -0.309 nan 8.300 nan 0.000 0.441 154 V N 2.636 122.584 119.914 0.056 0.000 2.588 154 V HA 0.776 4.896 4.120 0.000 0.000 0.304 154 V C -0.861 175.291 176.094 0.097 0.000 1.042 154 V CA -0.841 61.454 62.300 -0.008 0.000 0.877 154 V CB 1.720 33.518 31.823 -0.040 0.000 0.996 154 V HN 0.832 nan 8.190 nan 0.000 0.425 155 V N 5.739 125.702 119.914 0.082 0.000 2.680 155 V HA 0.768 4.888 4.120 0.000 0.000 0.309 155 V C -0.257 175.859 176.094 0.036 0.000 1.052 155 V CA -0.479 61.871 62.300 0.084 0.000 0.908 155 V CB 1.792 33.688 31.823 0.122 0.000 1.001 155 V HN 0.987 nan 8.190 nan 0.000 0.431 156 M N 1.992 121.606 119.600 0.025 0.000 2.562 156 M HA 0.816 5.296 4.480 0.000 0.000 0.281 156 M C -0.278 176.028 176.300 0.009 0.000 1.195 156 M CA -0.290 55.015 55.300 0.009 0.000 0.888 156 M CB 2.169 34.758 32.600 -0.018 0.000 1.731 156 M HN 1.362 nan 8.290 nan 0.000 0.493 157 G N 0.596 109.406 108.800 0.018 0.000 2.999 157 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 157 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 157 G C 0.182 175.100 174.900 0.029 0.000 1.057 157 G CA 0.065 45.179 45.100 0.023 0.000 0.784 157 G HN 2.719 nan 8.290 nan 0.000 0.575 158 G N 0.721 109.541 108.800 0.033 0.000 2.562 158 G HA2 0.201 4.161 3.960 0.000 0.000 0.250 158 G HA3 0.201 4.161 3.960 0.000 0.000 0.250 158 G C 0.319 175.236 174.900 0.029 0.000 1.269 158 G CA 0.682 45.800 45.100 0.030 0.000 0.919 158 G HN 2.171 nan 8.290 nan 0.000 0.574 159 T N 1.062 115.632 114.554 0.027 0.000 2.728 159 T HA 0.511 4.861 4.350 0.000 0.000 0.296 159 T C 1.740 176.458 174.700 0.030 0.000 0.940 159 T CA 0.744 62.860 62.100 0.027 0.000 1.013 159 T CB 1.174 70.056 68.868 0.023 0.000 0.912 159 T HN 1.186 nan 8.240 nan 0.000 0.484 160 T N 1.092 115.666 114.554 0.034 0.000 2.939 160 T HA -0.030 4.320 4.350 0.000 0.000 0.254 160 T C 1.631 176.358 174.700 0.044 0.000 1.041 160 T CA 0.313 62.439 62.100 0.042 0.000 1.142 160 T CB -0.224 68.672 68.868 0.046 0.000 0.874 160 T HN 0.409 nan 8.240 nan 0.000 0.452 161 E N 2.758 122.982 120.200 0.039 0.000 2.149 161 E HA -0.139 4.211 4.350 0.000 0.000 0.215 161 E C -0.250 176.371 176.600 0.035 0.000 1.055 161 E CA 2.350 58.773 56.400 0.038 0.000 0.870 161 E CB -1.606 28.112 29.700 0.030 0.000 0.764 161 E HN 0.524 nan 8.360 nan 0.000 0.463 162 P HA -0.065 nan 4.420 nan 0.000 0.217 162 P C 1.502 178.812 177.300 0.016 0.000 1.154 162 P CA 1.248 64.359 63.100 0.019 0.000 0.841 162 P CB -0.002 31.706 31.700 0.015 0.000 0.788 163 I N 0.205 120.788 120.570 0.020 0.000 2.226 163 I HA -0.205 3.965 4.170 0.000 0.000 0.245 163 I C 2.676 178.804 176.117 0.018 0.000 1.100 163 I CA 1.524 62.833 61.300 0.014 0.000 1.374 163 I CB -1.009 37.005 38.000 0.024 0.000 1.057 163 I HN -0.098 nan 8.210 nan 0.000 0.413 164 A N 0.811 123.668 122.820 0.063 0.000 1.877 164 A HA -0.270 4.050 4.320 0.000 0.000 0.216 164 A C 2.188 179.828 177.584 0.093 0.000 1.186 164 A CA 2.179 54.297 52.037 0.135 0.000 0.620 164 A CB -1.113 17.982 19.000 0.158 0.000 0.822 164 A HN 0.552 nan 8.150 nan 0.000 0.443 165 N N 0.018 118.752 118.700 0.057 0.000 2.069 165 N HA -0.163 4.577 4.740 0.000 0.000 0.191 165 N C 1.968 177.476 175.510 -0.004 0.000 1.031 165 N CA 1.271 54.343 53.050 0.037 0.000 0.852 165 N CB -0.233 38.272 38.487 0.029 0.000 1.018 165 N HN 0.386 nan 8.380 nan 0.000 0.423 166 A N 1.317 124.122 122.820 -0.025 0.000 1.948 166 A HA -0.143 4.178 4.320 0.000 0.000 0.220 166 A C 2.227 179.748 177.584 -0.105 0.000 1.177 166 A CA 1.120 53.127 52.037 -0.050 0.000 0.636 166 A CB -0.691 18.282 19.000 -0.045 0.000 0.815 166 A HN 0.365 nan 8.150 nan 0.000 0.449 167 L N -1.008 120.098 121.223 -0.195 0.000 2.131 167 L HA -0.117 4.223 4.340 0.000 0.000 0.206 167 L C 2.393 179.027 176.870 -0.394 0.000 1.087 167 L CA 1.138 55.716 54.840 -0.437 0.000 0.767 167 L CB -0.355 41.155 42.059 -0.914 0.000 0.917 167 L HN 0.322 nan 8.230 nan 0.000 0.441 168 K N 0.118 120.428 120.400 -0.150 0.000 2.293 168 K HA -0.241 4.080 4.320 0.000 0.000 0.204 168 K C 1.556 178.184 176.600 0.047 0.000 1.045 168 K CA 1.607 57.938 56.287 0.073 0.000 0.933 168 K CB -0.014 32.565 32.500 0.131 0.000 0.736 168 K HN 0.505 nan 8.250 nan 0.000 0.463 169 E N -0.707 119.488 120.200 -0.009 0.000 2.279 169 E HA -0.039 4.311 4.350 0.000 0.000 0.199 169 E C 1.809 178.397 176.600 -0.019 0.000 0.893 169 E CA 0.568 56.968 56.400 0.001 0.000 0.978 169 E CB 0.197 29.893 29.700 -0.005 0.000 0.964 169 E HN 0.175 nan 8.360 nan 0.000 0.486 170 S N 0.543 116.211 115.700 -0.053 0.000 2.547 170 S HA -0.146 4.324 4.470 0.000 0.000 0.235 170 S C 0.635 175.195 174.600 -0.067 0.000 0.980 170 S CA 0.021 58.182 58.200 -0.065 0.000 0.941 170 S CB -0.488 62.666 63.200 -0.077 0.000 0.763 170 S HN 0.282 nan 8.310 nan 0.000 0.532 171 Y N 3.328 123.507 120.300 -0.202 0.000 2.754 171 Y HA 0.398 4.948 4.550 0.000 0.000 0.349 171 Y C 0.353 176.172 175.900 -0.135 0.000 1.179 171 Y CA -1.029 56.948 58.100 -0.206 0.000 1.538 171 Y CB -0.471 37.839 38.460 -0.251 0.000 1.200 171 Y HN 0.303 nan 8.280 nan 0.000 0.522 172 A N 7.024 129.496 122.820 -0.580 0.000 2.316 172 A HA 0.175 4.495 4.320 0.000 0.000 0.311 172 A C 1.468 178.533 177.584 -0.865 0.000 1.339 172 A CA -0.426 51.291 52.037 -0.534 0.000 0.960 172 A CB -0.013 18.817 19.000 -0.283 0.000 1.152 172 A HN 0.924 nan 8.150 nan 0.000 0.547 173 E N 2.340 122.062 120.200 -0.797 0.000 2.086 173 E HA -0.249 4.101 4.350 0.000 0.000 0.205 173 E C 0.312 176.704 176.600 -0.346 0.000 1.027 173 E CA 1.834 57.847 56.400 -0.645 0.000 0.830 173 E CB 0.136 29.690 29.700 -0.245 0.000 0.751 173 E HN 0.774 nan 8.360 nan 0.000 0.456 174 N N -0.329 118.238 118.700 -0.221 0.000 2.761 174 N HA 0.235 4.975 4.740 0.000 0.000 0.317 174 N C -1.050 174.417 175.510 -0.071 0.000 1.546 174 N CA 0.243 53.231 53.050 -0.104 0.000 1.015 174 N CB 0.593 39.042 38.487 -0.062 0.000 1.343 174 N HN 0.184 nan 8.380 nan 0.000 0.504 175 A N -0.119 122.649 122.820 -0.087 0.000 2.429 175 A HA 0.348 4.668 4.320 0.000 0.000 0.242 175 A C 0.692 178.328 177.584 0.086 0.000 1.088 175 A CA -0.216 51.800 52.037 -0.036 0.000 0.784 175 A CB 0.150 19.107 19.000 -0.073 0.000 1.038 175 A HN 0.419 nan 8.150 nan 0.000 0.501 176 S N -0.285 115.443 115.700 0.047 0.000 2.632 176 S HA 0.303 4.774 4.470 0.000 0.000 0.271 176 S C 1.206 175.797 174.600 -0.016 0.000 1.260 176 S CA -0.281 57.967 58.200 0.081 0.000 1.010 176 S CB 0.523 63.736 63.200 0.022 0.000 0.965 176 S HN 1.059 nan 8.310 nan 0.000 0.534 177 L N 3.929 125.105 121.223 -0.079 0.000 1.978 177 L HA -0.087 4.253 4.340 0.000 0.000 0.218 177 L C 2.782 179.488 176.870 -0.273 0.000 1.075 177 L CA 2.976 57.554 54.840 -0.436 0.000 0.767 177 L CB -1.617 40.294 42.059 -0.248 0.000 0.890 177 L HN 0.995 nan 8.230 nan 0.000 0.434 178 T N -1.890 112.581 114.554 -0.138 0.000 2.759 178 T HA -0.198 4.152 4.350 0.000 0.000 0.269 178 T C 1.508 176.153 174.700 -0.092 0.000 1.042 178 T CA 1.937 63.978 62.100 -0.099 0.000 1.140 178 T CB -0.408 68.425 68.868 -0.059 0.000 0.864 178 T HN 0.535 nan 8.240 nan 0.000 0.455 179 D N 0.704 121.053 120.400 -0.084 0.000 2.117 179 D HA 0.118 4.758 4.640 0.000 0.000 0.198 179 D C 2.430 178.676 176.300 -0.090 0.000 0.982 179 D CA 1.292 55.247 54.000 -0.075 0.000 0.828 179 D CB -0.397 40.367 40.800 -0.060 0.000 0.967 179 D HN 0.513 nan 8.370 nan 0.000 0.464 180 A N 0.355 123.105 122.820 -0.117 0.000 1.898 180 A HA -0.096 4.224 4.320 0.000 0.000 0.216 180 A C 2.027 179.544 177.584 -0.112 0.000 1.181 180 A CA 0.882 52.851 52.037 -0.113 0.000 0.620 180 A CB -0.769 18.150 19.000 -0.135 0.000 0.819 180 A HN 0.248 nan 8.150 nan 0.000 0.442 181 L N 0.033 121.170 121.223 -0.143 0.000 1.989 181 L HA -0.182 4.158 4.340 0.000 0.000 0.211 181 L C 2.391 179.219 176.870 -0.070 0.000 1.071 181 L CA 2.710 57.487 54.840 -0.104 0.000 0.749 181 L CB -0.813 41.181 42.059 -0.110 0.000 0.890 181 L HN 0.437 nan 8.230 nan 0.000 0.431 182 R N -0.203 120.255 120.500 -0.069 0.000 2.115 182 R HA -0.214 4.126 4.340 0.000 0.000 0.239 182 R C 2.174 178.443 176.300 -0.052 0.000 1.133 182 R CA 2.435 58.503 56.100 -0.054 0.000 0.935 182 R CB -0.651 29.617 30.300 -0.053 0.000 0.853 182 R HN 0.454 nan 8.270 nan 0.000 0.433 183 I N 0.716 121.250 120.570 -0.061 0.000 2.118 183 I HA -0.277 3.893 4.170 0.000 0.000 0.241 183 I C 2.388 178.470 176.117 -0.057 0.000 1.070 183 I CA 1.822 63.084 61.300 -0.062 0.000 1.327 183 I CB -1.767 36.191 38.000 -0.071 0.000 1.034 183 I HN 0.401 nan 8.210 nan 0.000 0.405 184 A N 0.888 123.678 122.820 -0.051 0.000 1.841 184 A HA -0.173 4.147 4.320 0.000 0.000 0.216 184 A C 2.522 180.089 177.584 -0.029 0.000 1.199 184 A CA 2.500 54.514 52.037 -0.038 0.000 0.621 184 A CB -1.189 17.794 19.000 -0.028 0.000 0.835 184 A HN 0.238 nan 8.150 nan 0.000 0.445 185 V N 0.094 119.993 119.914 -0.025 0.000 2.282 185 V HA -0.308 3.812 4.120 0.000 0.000 0.249 185 V C 3.031 179.114 176.094 -0.018 0.000 1.057 185 V CA 2.260 64.550 62.300 -0.016 0.000 1.032 185 V CB -1.559 30.253 31.823 -0.017 0.000 0.645 185 V HN 0.655 nan 8.190 nan 0.000 0.447 186 A N 0.145 122.949 122.820 -0.026 0.000 1.877 186 A HA -0.099 4.221 4.320 0.000 0.000 0.216 186 A C 2.443 180.010 177.584 -0.027 0.000 1.186 186 A CA 2.152 54.174 52.037 -0.026 0.000 0.620 186 A CB -0.934 18.047 19.000 -0.031 0.000 0.822 186 A HN 0.622 nan 8.150 nan 0.000 0.443 187 A N -0.752 122.046 122.820 -0.038 0.000 2.024 187 A HA -0.051 4.269 4.320 0.000 0.000 0.220 187 A C 2.190 179.759 177.584 -0.025 0.000 1.164 187 A CA 1.525 53.535 52.037 -0.044 0.000 0.643 187 A CB -0.501 18.454 19.000 -0.076 0.000 0.806 187 A HN 0.548 nan 8.150 nan 0.000 0.451 188 L N -1.165 120.049 121.223 -0.015 0.000 2.095 188 L HA -0.068 4.272 4.340 0.000 0.000 0.204 188 L C 2.673 179.544 176.870 0.001 0.000 1.080 188 L CA 0.874 55.713 54.840 -0.001 0.000 0.759 188 L CB -0.254 41.808 42.059 0.005 0.000 0.914 188 L HN 0.319 nan 8.230 nan 0.000 0.439 189 R N -0.259 120.239 120.500 -0.003 0.000 2.211 189 R HA -0.179 4.162 4.340 0.000 0.000 0.240 189 R C 2.162 178.461 176.300 -0.001 0.000 1.144 189 R CA 1.013 57.112 56.100 -0.001 0.000 0.992 189 R CB -0.448 29.850 30.300 -0.004 0.000 0.869 189 R HN 0.443 nan 8.270 nan 0.000 0.462 190 A N 0.809 123.627 122.820 -0.004 0.000 2.024 190 A HA -0.068 4.252 4.320 0.000 0.000 0.220 190 A C 1.457 179.044 177.584 0.004 0.000 1.164 190 A CA 1.514 53.550 52.037 -0.002 0.000 0.643 190 A CB -0.214 18.782 19.000 -0.007 0.000 0.806 190 A HN 0.365 nan 8.150 nan 0.000 0.451 191 G N -0.674 108.130 108.800 0.007 0.000 3.818 191 G HA2 0.494 4.454 3.960 0.000 0.000 0.338 191 G HA3 0.494 4.454 3.960 0.000 0.000 0.338 191 G C -0.427 174.481 174.900 0.012 0.000 1.318 191 G CA 0.625 45.732 45.100 0.012 0.000 1.242 191 G HN 0.462 nan 8.290 nan 0.000 0.493 204 G N 1.013 109.816 108.800 0.004 0.000 2.338 204 G HA2 -0.096 3.864 3.960 0.000 0.000 0.296 204 G HA3 -0.096 3.864 3.960 0.000 0.000 0.296 204 G C -0.073 174.828 174.900 0.002 0.000 1.040 204 G CA 0.283 45.385 45.100 0.004 0.000 1.004 204 G HN 0.685 nan 8.290 nan 0.000 0.509 205 V N -0.281 119.635 119.914 0.004 0.000 3.295 205 V HA 0.665 4.785 4.120 0.000 0.000 0.308 205 V C 1.836 177.932 176.094 0.004 0.000 1.068 205 V CA 0.136 62.437 62.300 0.002 0.000 1.062 205 V CB 1.405 33.229 31.823 0.003 0.000 1.162 205 V HN 1.055 nan 8.190 nan 0.000 0.456 206 A N 0.751 123.572 122.820 0.002 0.000 2.247 206 A HA 0.038 4.358 4.320 0.000 0.000 0.205 206 A C 1.310 178.898 177.584 0.007 0.000 1.261 206 A CA 1.059 53.098 52.037 0.003 0.000 0.853 206 A CB -0.532 18.467 19.000 -0.001 0.000 0.793 206 A HN 0.625 nan 8.150 nan 0.000 0.487 207 S N 0.131 115.837 115.700 0.009 0.000 2.514 207 S HA 0.550 5.020 4.470 0.000 0.000 0.179 207 S C -0.499 174.112 174.600 0.019 0.000 1.409 207 S CA -0.538 57.670 58.200 0.012 0.000 1.138 207 S CB -1.179 62.027 63.200 0.009 0.000 1.217 207 S HN 0.637 nan 8.310 nan 0.000 0.493 208 L N -0.541 120.696 121.223 0.024 0.000 2.933 208 L HA 0.695 5.035 4.340 0.000 0.000 0.271 208 L C -0.830 176.066 176.870 0.044 0.000 1.071 208 L CA -0.953 53.908 54.840 0.035 0.000 0.938 208 L CB 0.875 42.953 42.059 0.033 0.000 1.534 208 L HN 0.161 nan 8.230 nan 0.000 0.396 209 E N 0.139 120.375 120.200 0.060 0.000 2.151 209 E HA 0.760 5.110 4.350 0.000 0.000 0.275 209 E C -1.771 174.881 176.600 0.087 0.000 0.936 209 E CA -0.700 55.746 56.400 0.077 0.000 0.777 209 E CB 1.817 31.578 29.700 0.101 0.000 1.108 209 E HN 0.554 nan 8.360 nan 0.000 0.401 210 V N 2.719 122.679 119.914 0.077 0.000 2.733 210 V HA 0.816 4.936 4.120 0.000 0.000 0.306 210 V C -0.766 175.370 176.094 0.070 0.000 1.084 210 V CA -0.525 61.824 62.300 0.082 0.000 0.905 210 V CB 1.524 33.370 31.823 0.039 0.000 1.010 210 V HN 0.823 nan 8.190 nan 0.000 0.424 211 A N 3.705 126.603 122.820 0.132 0.000 2.609 211 A HA 1.006 5.326 4.320 0.000 0.000 0.291 211 A C -1.128 176.590 177.584 0.222 0.000 1.096 211 A CA -0.352 51.720 52.037 0.058 0.000 0.684 211 A CB 2.242 21.223 19.000 -0.032 0.000 1.282 211 A HN 1.787 nan 8.150 nan 0.000 0.412 212 V N -1.766 118.229 119.914 0.135 0.000 3.078 212 V HA 0.824 4.944 4.120 0.000 0.000 0.311 212 V C -1.284 175.037 176.094 0.378 0.000 1.138 212 V CA -0.928 61.548 62.300 0.293 0.000 1.007 212 V CB 1.709 33.660 31.823 0.213 0.000 1.045 212 V HN 0.727 nan 8.190 nan 0.000 0.432 213 L N 2.643 124.124 121.223 0.430 0.000 2.352 213 L HA 0.464 4.804 4.340 0.000 0.000 0.272 213 L C 0.037 177.053 176.870 0.244 0.000 1.109 213 L CA 0.326 55.395 54.840 0.381 0.000 0.952 213 L CB -0.038 42.252 42.059 0.385 0.000 1.314 213 L HN 0.858 nan 8.230 nan 0.000 0.427 214 D N 2.259 122.782 120.400 0.205 0.000 2.416 214 D HA 0.182 4.822 4.640 0.000 0.000 0.240 214 D C 1.349 177.717 176.300 0.112 0.000 1.250 214 D CA 0.305 54.394 54.000 0.148 0.000 0.967 214 D CB 1.078 41.950 40.800 0.121 0.000 1.059 214 D HN 0.549 nan 8.370 nan 0.000 0.512 215 A N 4.200 127.069 122.820 0.082 0.000 2.042 215 A HA -0.305 4.015 4.320 0.000 0.000 0.222 215 A C 2.047 179.715 177.584 0.140 0.000 1.167 215 A CA 1.698 53.792 52.037 0.095 0.000 0.649 215 A CB -0.566 18.459 19.000 0.042 0.000 0.809 215 A HN 0.627 nan 8.150 nan 0.000 0.457 216 N N -0.404 118.367 118.700 0.119 0.000 2.244 216 N HA -0.094 4.646 4.740 0.000 0.000 0.183 216 N C 0.709 176.289 175.510 0.116 0.000 1.016 216 N CA 0.340 53.489 53.050 0.165 0.000 0.866 216 N CB -0.187 38.370 38.487 0.116 0.000 0.980 216 N HN 0.307 nan 8.380 nan 0.000 0.430 217 R N 0.977 121.495 120.500 0.029 0.000 2.585 217 R HA -0.012 4.328 4.340 0.000 0.000 0.275 217 R C -1.602 174.532 176.300 -0.277 0.000 1.018 217 R CA -0.904 55.140 56.100 -0.093 0.000 1.072 217 R CB 0.025 30.310 30.300 -0.025 0.000 0.953 217 R HN 0.256 nan 8.270 nan 0.000 0.419 218 P HA -0.166 nan 4.420 nan 0.000 0.205 218 P C 1.043 178.173 177.300 -0.284 0.000 1.181 218 P CA 1.340 64.008 63.100 -0.719 0.000 0.933 218 P CB 0.173 31.587 31.700 -0.476 0.000 0.775 219 R N -1.369 119.029 120.500 -0.169 0.000 1.921 219 R HA 0.193 4.534 4.340 0.000 0.000 0.190 219 R C 0.763 177.014 176.300 -0.081 0.000 1.595 219 R CA -0.047 55.990 56.100 -0.105 0.000 1.236 219 R CB 0.053 30.297 30.300 -0.093 0.000 1.010 219 R HN -0.131 nan 8.270 nan 0.000 0.482 220 R N 1.396 121.857 120.500 -0.064 0.000 2.357 220 R HA 0.103 4.443 4.340 0.000 0.000 0.330 220 R C -0.311 176.016 176.300 0.045 0.000 1.102 220 R CA 0.146 56.234 56.100 -0.020 0.000 0.974 220 R CB 1.072 31.367 30.300 -0.009 0.000 1.002 220 R HN 0.415 nan 8.270 nan 0.000 0.463 221 A N 4.365 127.236 122.820 0.084 0.000 2.346 221 A HA 0.040 4.360 4.320 0.000 0.000 0.242 221 A C -0.272 177.472 177.584 0.268 0.000 1.323 221 A CA 0.007 52.127 52.037 0.138 0.000 0.940 221 A CB -0.167 18.914 19.000 0.135 0.000 0.943 221 A HN 0.529 nan 8.150 nan 0.000 0.501 222 F N 0.123 120.110 119.950 0.061 0.000 2.508 222 F HA 0.703 5.230 4.527 0.000 0.000 0.325 222 F C 0.080 175.923 175.800 0.071 0.000 1.090 222 F CA -1.367 56.687 58.000 0.089 0.000 0.945 222 F CB 1.301 40.348 39.000 0.078 0.000 1.156 222 F HN 0.158 nan 8.300 nan 0.000 0.463 223 R N 5.525 125.710 120.500 -0.524 0.000 2.522 223 R HA 0.354 4.694 4.340 0.000 0.000 0.273 223 R C -1.397 174.565 176.300 -0.564 0.000 1.133 223 R CA -0.707 55.138 56.100 -0.424 0.000 0.969 223 R CB 1.464 31.674 30.300 -0.149 0.000 1.235 223 R HN 0.829 nan 8.270 nan 0.000 0.433 224 R N 3.549 123.763 120.500 -0.477 0.000 2.390 224 R HA 0.286 4.626 4.340 0.000 0.000 0.291 224 R C -0.071 176.144 176.300 -0.142 0.000 1.070 224 R CA -0.666 55.255 56.100 -0.298 0.000 1.014 224 R CB 0.694 30.887 30.300 -0.179 0.000 1.007 224 R HN 0.300 nan 8.270 nan 0.000 0.466 225 I N 2.093 122.613 120.570 -0.083 0.000 2.308 225 I HA -0.018 4.152 4.170 0.000 0.000 0.293 225 I C 1.227 177.327 176.117 -0.028 0.000 1.078 225 I CA 0.568 61.840 61.300 -0.047 0.000 1.292 225 I CB 1.137 39.117 38.000 -0.034 0.000 1.423 225 I HN 0.607 nan 8.210 nan 0.000 0.493 226 T N 3.895 118.433 114.554 -0.027 0.000 2.619 226 T HA 0.127 4.477 4.350 0.000 0.000 0.330 226 T C 1.514 176.209 174.700 -0.009 0.000 1.037 226 T CA 0.509 62.600 62.100 -0.015 0.000 1.005 226 T CB 0.505 69.364 68.868 -0.015 0.000 1.084 226 T HN 0.752 nan 8.240 nan 0.000 0.521 227 G N 0.089 108.886 108.800 -0.005 0.000 2.395 227 G HA2 -0.115 3.845 3.960 0.000 0.000 0.214 227 G HA3 -0.115 3.845 3.960 0.000 0.000 0.214 227 G C 1.959 176.856 174.900 -0.006 0.000 1.177 227 G CA 1.016 46.114 45.100 -0.003 0.000 0.794 227 G HN 0.806 nan 8.290 nan 0.000 0.532 228 S N 1.475 117.171 115.700 -0.007 0.000 2.345 228 S HA 0.161 4.631 4.470 0.000 0.000 0.219 228 S C 2.642 177.236 174.600 -0.010 0.000 1.031 228 S CA 1.454 59.650 58.200 -0.007 0.000 0.984 228 S CB -0.685 62.511 63.200 -0.006 0.000 0.874 228 S HN 0.534 nan 8.310 nan 0.000 0.451 229 A N 1.855 124.668 122.820 -0.012 0.000 1.972 229 A HA 0.143 4.463 4.320 0.000 0.000 0.219 229 A C 2.229 179.803 177.584 -0.018 0.000 1.169 229 A CA 1.245 53.273 52.037 -0.014 0.000 0.635 229 A CB -0.898 18.093 19.000 -0.016 0.000 0.810 229 A HN 0.567 nan 8.150 nan 0.000 0.446 230 L N -0.815 120.398 121.223 -0.017 0.000 2.013 230 L HA -0.284 4.056 4.340 0.000 0.000 0.212 230 L C 2.665 179.524 176.870 -0.019 0.000 1.073 230 L CA 1.986 56.815 54.840 -0.019 0.000 0.753 230 L CB -0.371 41.681 42.059 -0.013 0.000 0.890 230 L HN 0.360 nan 8.230 nan 0.000 0.432 231 Q N -0.085 119.706 119.800 -0.014 0.000 2.133 231 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 231 Q C 2.292 178.282 176.000 -0.016 0.000 0.991 231 Q CA 1.930 57.725 55.803 -0.013 0.000 0.867 231 Q CB -0.587 28.145 28.738 -0.010 0.000 0.911 231 Q HN 0.744 nan 8.270 nan 0.000 0.417 232 A N -0.019 122.792 122.820 -0.016 0.000 2.032 232 A HA -0.169 4.151 4.320 0.000 0.000 0.221 232 A C 1.845 179.416 177.584 -0.022 0.000 1.165 232 A CA 1.447 53.473 52.037 -0.017 0.000 0.645 232 A CB -0.221 18.770 19.000 -0.016 0.000 0.807 232 A HN 0.305 nan 8.150 nan 0.000 0.453 233 L N -1.893 119.313 121.223 -0.028 0.000 2.609 233 L HA 0.327 4.668 4.340 0.000 0.000 0.230 233 L C 0.599 177.447 176.870 -0.038 0.000 1.087 233 L CA -0.089 54.729 54.840 -0.038 0.000 0.874 233 L CB -0.436 41.592 42.059 -0.051 0.000 1.114 233 L HN 0.310 nan 8.230 nan 0.000 0.488 234 L N 0.386 121.591 121.223 -0.030 0.000 2.506 234 L HA 0.092 4.432 4.340 0.000 0.000 0.281 234 L C 0.207 177.062 176.870 -0.026 0.000 1.228 234 L CA 0.381 55.204 54.840 -0.027 0.000 0.850 234 L CB 0.731 42.778 42.059 -0.019 0.000 1.110 234 L HN -0.129 nan 8.230 nan 0.000 0.496 235 V N 4.849 124.747 119.914 -0.026 0.000 2.498 235 V HA 0.203 4.323 4.120 0.000 0.000 0.279 235 V C -0.046 176.037 176.094 -0.019 0.000 1.048 235 V CA -0.573 61.712 62.300 -0.024 0.000 0.967 235 V CB 1.198 33.004 31.823 -0.028 0.000 0.988 235 V HN 0.954 nan 8.190 nan 0.000 0.473 236 D N 4.274 124.664 120.400 -0.017 0.000 2.382 236 D HA 0.354 4.994 4.640 0.000 0.000 0.245 236 D C 0.129 176.421 176.300 -0.013 0.000 1.120 236 D CA 0.214 54.206 54.000 -0.014 0.000 0.890 236 D CB 0.952 41.744 40.800 -0.013 0.000 1.201 236 D HN 0.840 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481