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_W 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 -0.240 nan 4.420 nan 0.000 0.219 9 P C 1.477 178.785 177.300 0.014 0.000 1.153 9 P CA 1.831 64.934 63.100 0.004 0.000 0.865 9 P CB 0.203 31.906 31.700 0.006 0.000 0.788 10 E N -0.806 119.406 120.200 0.019 0.000 2.016 10 E HA -0.214 4.136 4.350 0.000 0.000 0.190 10 E C 2.226 178.846 176.600 0.033 0.000 0.985 10 E CA 0.796 57.214 56.400 0.030 0.000 0.802 10 E CB -0.380 29.336 29.700 0.026 0.000 0.762 10 E HN 0.152 nan 8.360 nan 0.000 0.448 11 Q N -0.001 119.813 119.800 0.024 0.000 2.124 11 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 11 Q C 2.077 178.088 176.000 0.019 0.000 0.977 11 Q CA 1.265 57.082 55.803 0.023 0.000 0.850 11 Q CB -0.145 28.603 28.738 0.016 0.000 0.901 11 Q HN 0.358 nan 8.270 nan 0.000 0.429 12 A N 0.944 123.768 122.820 0.007 0.000 1.873 12 A HA -0.239 4.081 4.320 0.000 0.000 0.218 12 A C 2.015 179.590 177.584 -0.014 0.000 1.193 12 A CA 1.859 53.890 52.037 -0.011 0.000 0.629 12 A CB -0.564 18.423 19.000 -0.023 0.000 0.826 12 A HN 0.370 nan 8.150 nan 0.000 0.447 13 M N -1.075 118.531 119.600 0.010 0.000 2.213 13 M HA -0.106 4.374 4.480 0.000 0.000 0.263 13 M C 2.160 178.537 176.300 0.127 0.000 1.062 13 M CA 1.658 56.986 55.300 0.048 0.000 1.105 13 M CB -1.234 31.439 32.600 0.121 0.000 1.385 13 M HN 0.596 nan 8.290 nan 0.000 0.417 14 R N 0.483 121.043 120.500 0.099 0.000 2.081 14 R HA -0.137 4.203 4.340 0.000 0.000 0.235 14 R C 1.965 178.320 176.300 0.092 0.000 1.131 14 R CA 1.436 57.601 56.100 0.109 0.000 0.960 14 R CB -0.022 30.322 30.300 0.072 0.000 0.856 14 R HN 0.425 nan 8.270 nan 0.000 0.436 15 E N -0.119 120.110 120.200 0.048 0.000 2.085 15 E HA -0.212 4.138 4.350 0.000 0.000 0.194 15 E C 2.140 178.753 176.600 0.022 0.000 0.994 15 E CA 1.073 57.487 56.400 0.024 0.000 0.801 15 E CB 0.033 29.733 29.700 0.000 0.000 0.743 15 E HN 0.305 nan 8.360 nan 0.000 0.453 16 R N 0.591 121.094 120.500 0.006 0.000 2.082 16 R HA -0.091 4.249 4.340 0.000 0.000 0.234 16 R C 2.520 178.916 176.300 0.160 0.000 1.136 16 R CA 1.095 57.180 56.100 -0.025 0.000 0.935 16 R CB -1.174 28.923 30.300 -0.338 0.000 0.842 16 R HN 0.057 nan 8.270 nan 0.000 0.430 17 S N 1.380 117.306 115.700 0.377 0.000 2.380 17 S HA -0.206 4.264 4.470 0.000 0.000 0.229 17 S C 1.777 176.404 174.600 0.045 0.000 1.050 17 S CA 1.455 59.895 58.200 0.401 0.000 1.100 17 S CB -0.258 63.190 63.200 0.414 0.000 0.984 17 S HN 0.320 nan 8.310 nan 0.000 0.434 18 E N 0.880 121.119 120.200 0.064 0.000 2.045 18 E HA -0.228 4.122 4.350 0.000 0.000 0.212 18 E C 2.135 178.706 176.600 -0.049 0.000 1.039 18 E CA 1.419 57.824 56.400 0.007 0.000 0.860 18 E CB -0.799 28.915 29.700 0.023 0.000 0.776 18 E HN 0.460 nan 8.360 nan 0.000 0.467 19 L N 0.313 121.514 121.223 -0.036 0.000 2.021 19 L HA -0.306 4.034 4.340 0.000 0.000 0.215 19 L C 2.360 179.175 176.870 -0.093 0.000 1.074 19 L CA 2.282 57.094 54.840 -0.046 0.000 0.760 19 L CB -0.349 41.694 42.059 -0.027 0.000 0.889 19 L HN 0.160 nan 8.230 nan 0.000 0.433 20 A N -0.336 122.379 122.820 -0.175 0.000 1.835 20 A HA -0.251 4.069 4.320 0.000 0.000 0.215 20 A C 2.408 179.776 177.584 -0.361 0.000 1.199 20 A CA 1.669 53.519 52.037 -0.312 0.000 0.615 20 A CB -0.862 17.777 19.000 -0.601 0.000 0.838 20 A HN 0.484 nan 8.150 nan 0.000 0.444 21 R N 0.398 120.598 120.500 -0.500 0.000 2.153 21 R HA -0.212 4.128 4.340 0.000 0.000 0.252 21 R C 1.976 178.226 176.300 -0.084 0.000 1.158 21 R CA 2.276 58.240 56.100 -0.225 0.000 0.975 21 R CB -0.482 29.767 30.300 -0.085 0.000 0.871 21 R HN 0.645 nan 8.270 nan 0.000 0.450 22 K N -1.158 119.197 120.400 -0.075 0.000 1.985 22 K HA -0.086 4.234 4.320 0.000 0.000 0.210 22 K C 2.156 178.744 176.600 -0.020 0.000 1.047 22 K CA 1.403 57.672 56.287 -0.031 0.000 0.932 22 K CB -0.597 31.888 32.500 -0.025 0.000 0.716 22 K HN 0.360 nan 8.250 nan 0.000 0.439 23 G N 2.527 111.310 108.800 -0.029 0.000 2.556 23 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 23 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 23 G C 1.472 176.382 174.900 0.017 0.000 1.156 23 G CA 1.237 46.335 45.100 -0.004 0.000 0.766 23 G HN 0.110 nan 8.290 nan 0.000 0.583 24 I N 1.975 122.550 120.570 0.009 0.000 2.113 24 I HA -0.260 3.910 4.170 0.000 0.000 0.242 24 I C 3.292 179.431 176.117 0.035 0.000 1.064 24 I CA 1.616 62.937 61.300 0.036 0.000 1.320 24 I CB -1.650 36.376 38.000 0.043 0.000 1.028 24 I HN 0.293 nan 8.210 nan 0.000 0.406 25 A N 2.044 124.878 122.820 0.024 0.000 1.865 25 A HA -0.233 4.087 4.320 0.000 0.000 0.217 25 A C 2.412 180.013 177.584 0.027 0.000 1.191 25 A CA 2.169 54.221 52.037 0.025 0.000 0.623 25 A CB -0.843 18.169 19.000 0.019 0.000 0.826 25 A HN 0.593 nan 8.150 nan 0.000 0.444 26 R N -0.288 120.227 120.500 0.024 0.000 2.328 26 R HA 0.242 4.582 4.340 0.000 0.000 0.207 26 R C 0.825 177.148 176.300 0.038 0.000 1.056 26 R CA 0.740 56.856 56.100 0.027 0.000 1.016 26 R CB -0.565 29.748 30.300 0.021 0.000 0.872 26 R HN 0.407 nan 8.270 nan 0.000 0.471 27 A N 1.623 124.472 122.820 0.048 0.000 2.252 27 A HA 0.366 4.686 4.320 0.000 0.000 0.305 27 A C -0.370 177.249 177.584 0.059 0.000 1.097 27 A CA -0.833 51.244 52.037 0.067 0.000 0.849 27 A CB 0.641 19.698 19.000 0.095 0.000 1.142 27 A HN 0.262 nan 8.150 nan 0.000 0.499 28 K N 0.236 120.677 120.400 0.069 0.000 2.156 28 K HA 0.330 4.650 4.320 0.000 0.000 0.242 28 K C -0.256 176.370 176.600 0.043 0.000 1.033 28 K CA -0.008 56.312 56.287 0.055 0.000 0.878 28 K CB 0.172 32.711 32.500 0.066 0.000 1.057 28 K HN 0.520 nan 8.250 nan 0.000 0.505 29 S N 0.421 116.142 115.700 0.036 0.000 2.525 29 S HA 0.404 4.874 4.470 0.000 0.000 0.290 29 S C -0.615 174.001 174.600 0.027 0.000 1.152 29 S CA -0.908 57.309 58.200 0.029 0.000 1.072 29 S CB 1.375 64.593 63.200 0.030 0.000 1.027 29 S HN 0.298 nan 8.310 nan 0.000 0.500 30 V N 3.141 123.067 119.914 0.019 0.000 2.686 30 V HA 0.616 4.736 4.120 0.000 0.000 0.306 30 V C -0.808 175.312 176.094 0.045 0.000 1.065 30 V CA -0.603 61.712 62.300 0.024 0.000 0.894 30 V CB 1.930 33.737 31.823 -0.026 0.000 1.004 30 V HN 0.667 nan 8.190 nan 0.000 0.424 31 V N 2.843 122.801 119.914 0.073 0.000 2.841 31 V HA 0.945 5.065 4.120 0.000 0.000 0.310 31 V C -0.135 176.014 176.094 0.092 0.000 1.090 31 V CA -0.405 61.944 62.300 0.081 0.000 0.930 31 V CB 2.070 33.932 31.823 0.066 0.000 1.014 31 V HN 1.094 nan 8.190 nan 0.000 0.425 32 A N 4.537 127.395 122.820 0.064 0.000 2.435 32 A HA 1.057 5.377 4.320 0.000 0.000 0.304 32 A C -1.425 176.151 177.584 -0.013 0.000 1.064 32 A CA -0.529 51.466 52.037 -0.070 0.000 0.727 32 A CB 1.826 20.688 19.000 -0.229 0.000 1.284 32 A HN 1.291 nan 8.150 nan 0.000 0.415 33 L N -1.554 119.649 121.223 -0.032 0.000 2.568 33 L HA 0.954 5.294 4.340 0.000 0.000 0.257 33 L C -0.150 176.807 176.870 0.146 0.000 1.024 33 L CA -0.970 53.941 54.840 0.119 0.000 0.854 33 L CB 1.134 43.318 42.059 0.208 0.000 1.460 33 L HN 1.053 nan 8.230 nan 0.000 0.409 34 A N 0.796 123.769 122.820 0.256 0.000 2.320 34 A HA 0.709 5.029 4.320 0.000 0.000 0.287 34 A C -0.867 176.900 177.584 0.305 0.000 1.181 34 A CA -0.171 52.011 52.037 0.242 0.000 0.831 34 A CB -0.224 18.917 19.000 0.234 0.000 1.102 34 A HN 1.061 nan 8.150 nan 0.000 0.513 35 Y N 0.056 120.397 120.300 0.068 0.000 2.693 35 Y HA 0.662 5.213 4.550 0.000 0.000 0.331 35 Y C 1.099 177.009 175.900 0.016 0.000 1.092 35 Y CA -0.432 57.679 58.100 0.018 0.000 1.131 35 Y CB 0.835 39.294 38.460 -0.001 0.000 1.318 35 Y HN 0.687 nan 8.280 nan 0.000 0.510 36 A N 1.087 123.872 122.820 -0.058 0.000 1.881 36 A HA -0.174 4.146 4.320 0.000 0.000 0.219 36 A C 1.938 179.285 177.584 -0.396 0.000 1.215 36 A CA 2.753 54.701 52.037 -0.148 0.000 0.648 36 A CB -1.831 17.195 19.000 0.043 0.000 0.832 36 A HN 1.294 nan 8.150 nan 0.000 0.455 37 G N -2.758 105.540 108.800 -0.837 0.000 2.985 37 G HA2 0.457 4.417 3.960 0.000 0.000 0.209 37 G HA3 0.457 4.417 3.960 0.000 0.000 0.209 37 G C 0.723 175.253 174.900 -0.616 0.000 1.165 37 G CA 0.867 45.626 45.100 -0.568 0.000 0.776 37 G HN 1.543 nan 8.290 nan 0.000 0.541 38 G N -1.251 106.988 108.800 -0.935 0.000 2.451 38 G HA2 0.222 4.182 3.960 0.000 0.000 0.083 38 G HA3 0.222 4.182 3.960 0.000 0.000 0.083 38 G C -1.518 173.261 174.900 -0.201 0.000 1.107 38 G CA 0.063 44.949 45.100 -0.357 0.000 1.117 38 G HN 0.581 nan 8.290 nan 0.000 0.454 39 V N 0.997 120.950 119.914 0.066 0.000 2.604 39 V HA 0.716 4.836 4.120 0.000 0.000 0.305 39 V C -0.544 175.607 176.094 0.095 0.000 1.043 39 V CA -0.566 61.775 62.300 0.069 0.000 0.888 39 V CB 1.543 33.297 31.823 -0.115 0.000 0.995 39 V HN 0.908 nan 8.190 nan 0.000 0.429 40 L N 4.755 125.989 121.223 0.018 0.000 2.282 40 L HA 0.682 5.022 4.340 0.000 0.000 0.288 40 L C -1.262 175.473 176.870 -0.226 0.000 1.033 40 L CA 0.285 55.093 54.840 -0.053 0.000 0.807 40 L CB 0.913 42.921 42.059 -0.086 0.000 1.209 40 L HN 0.468 nan 8.230 nan 0.000 0.423 41 F N 5.026 125.049 119.950 0.122 0.000 2.426 41 F HA 0.654 5.181 4.527 0.000 0.000 0.348 41 F C -0.335 175.506 175.800 0.069 0.000 1.124 41 F CA -0.569 57.495 58.000 0.108 0.000 1.008 41 F CB 1.852 40.950 39.000 0.165 0.000 1.139 41 F HN 0.127 nan 8.300 nan 0.000 0.452 42 V N 2.889 122.933 119.914 0.216 0.000 2.668 42 V HA 0.876 4.996 4.120 0.000 0.000 0.304 42 V C -0.815 175.345 176.094 0.109 0.000 1.071 42 V CA -0.840 61.538 62.300 0.129 0.000 0.894 42 V CB 1.679 33.541 31.823 0.064 0.000 1.008 42 V HN 0.882 nan 8.190 nan 0.000 0.425 43 A N 3.543 126.419 122.820 0.093 0.000 2.520 43 A HA 0.791 5.111 4.320 0.000 0.000 0.298 43 A C -0.534 177.087 177.584 0.061 0.000 1.051 43 A CA -0.755 51.323 52.037 0.070 0.000 0.690 43 A CB 1.419 20.457 19.000 0.064 0.000 1.281 43 A HN 0.969 nan 8.150 nan 0.000 0.402 44 E N 1.058 121.288 120.200 0.050 0.000 2.324 44 E HA 0.391 4.741 4.350 0.000 0.000 0.271 44 E C -0.566 176.068 176.600 0.056 0.000 1.028 44 E CA -0.248 56.180 56.400 0.046 0.000 0.890 44 E CB 0.597 30.319 29.700 0.036 0.000 1.004 44 E HN 0.465 nan 8.360 nan 0.000 0.431 45 N N 4.029 122.762 118.700 0.054 0.000 2.655 45 N HA 0.156 4.896 4.740 0.000 0.000 0.277 45 N C -2.312 173.223 175.510 0.041 0.000 1.177 45 N CA -1.702 51.384 53.050 0.060 0.000 0.882 45 N CB 1.649 40.186 38.487 0.085 0.000 1.481 45 N HN 0.208 nan 8.380 nan 0.000 0.547 46 P HA -0.058 nan 4.420 nan 0.000 0.217 46 P C 0.486 177.791 177.300 0.010 0.000 1.151 46 P CA 0.533 63.643 63.100 0.016 0.000 0.828 46 P CB 0.140 31.847 31.700 0.011 0.000 0.788 47 S N 0.236 115.939 115.700 0.004 0.000 2.566 47 S HA -0.018 4.452 4.470 0.000 0.000 0.280 47 S C 1.508 176.110 174.600 0.003 0.000 1.343 47 S CA -0.178 58.014 58.200 -0.013 0.000 1.036 47 S CB 0.483 63.655 63.200 -0.047 0.000 0.866 47 S HN 0.182 nan 8.310 nan 0.000 0.526 48 R N 1.431 121.929 120.500 -0.004 0.000 2.206 48 R HA 0.188 4.528 4.340 0.000 0.000 0.198 48 R C 1.771 178.081 176.300 0.016 0.000 0.986 48 R CA 0.856 56.961 56.100 0.008 0.000 1.029 48 R CB -0.322 29.980 30.300 0.003 0.000 0.966 48 R HN 0.597 nan 8.270 nan 0.000 0.487 49 S N 0.850 116.550 115.700 -0.001 0.000 2.599 49 S HA 0.258 4.728 4.470 0.000 0.000 0.236 49 S C 0.727 175.338 174.600 0.019 0.000 1.077 49 S CA -0.570 57.635 58.200 0.009 0.000 0.906 49 S CB -0.012 63.181 63.200 -0.012 0.000 0.804 49 S HN 0.083 nan 8.310 nan 0.000 0.497 50 L N 2.944 124.133 121.223 -0.057 0.000 2.433 50 L HA 0.358 4.699 4.340 0.000 0.000 0.284 50 L C -0.253 176.712 176.870 0.159 0.000 1.120 50 L CA -0.074 54.690 54.840 -0.127 0.000 0.879 50 L CB -0.039 41.677 42.059 -0.571 0.000 1.232 50 L HN 0.272 nan 8.230 nan 0.000 0.454 51 Q N 2.717 122.736 119.800 0.364 0.000 2.241 51 Q HA 0.255 4.595 4.340 0.000 0.000 0.254 51 Q C 0.168 176.490 176.000 0.536 0.000 0.917 51 Q CA -0.472 55.547 55.803 0.361 0.000 0.919 51 Q CB 2.049 30.951 28.738 0.274 0.000 1.237 51 Q HN 0.436 nan 8.270 nan 0.000 0.434 52 K N 1.452 122.082 120.400 0.384 0.000 2.358 52 K HA 0.283 4.603 4.320 0.000 0.000 0.197 52 K C -0.126 176.526 176.600 0.087 0.000 1.025 52 K CA 0.321 56.764 56.287 0.260 0.000 1.104 52 K CB 0.641 33.199 32.500 0.097 0.000 0.855 52 K HN 0.445 nan 8.250 nan 0.000 0.531 53 I N 0.062 120.723 120.570 0.152 0.000 2.545 53 I HA 0.230 4.400 4.170 0.000 0.000 0.292 53 I C -0.701 175.517 176.117 0.168 0.000 1.040 53 I CA -0.718 60.616 61.300 0.057 0.000 1.068 53 I CB 2.270 40.296 38.000 0.043 0.000 1.251 53 I HN -0.166 nan 8.210 nan 0.000 0.424 54 S N 3.551 119.280 115.700 0.049 0.000 2.570 54 S HA 0.313 4.783 4.470 0.000 0.000 0.270 54 S C -1.231 172.996 174.600 -0.622 0.000 1.149 54 S CA -0.676 57.477 58.200 -0.078 0.000 0.837 54 S CB 1.759 64.971 63.200 0.019 0.000 1.124 54 S HN 0.677 nan 8.310 nan 0.000 0.465 55 E N 2.001 121.630 120.200 -0.951 0.000 2.383 55 E HA 0.345 4.695 4.350 0.000 0.000 0.264 55 E C 0.073 176.489 176.600 -0.307 0.000 1.050 55 E CA -0.229 55.624 56.400 -0.911 0.000 0.896 55 E CB 0.554 29.904 29.700 -0.584 0.000 0.982 55 E HN 0.620 nan 8.360 nan 0.000 0.424 56 L N 2.882 124.019 121.223 -0.143 0.000 2.670 56 L HA 0.280 4.620 4.340 0.000 0.000 0.177 56 L C 0.024 176.979 176.870 0.142 0.000 1.181 56 L CA -0.155 54.703 54.840 0.030 0.000 0.856 56 L CB 0.248 42.384 42.059 0.128 0.000 1.205 56 L HN 0.560 nan 8.230 nan 0.000 0.506 57 Y N -0.069 120.219 120.300 -0.020 0.000 2.638 57 Y HA 0.182 4.732 4.550 0.000 0.000 0.339 57 Y C 0.533 176.436 175.900 0.004 0.000 1.084 57 Y CA -1.200 56.894 58.100 -0.009 0.000 1.068 57 Y CB 1.164 39.625 38.460 0.001 0.000 1.294 57 Y HN 0.075 nan 8.280 nan 0.000 0.480 58 D N 0.607 120.794 120.400 -0.355 0.000 3.000 58 D HA -0.264 4.376 4.640 0.000 0.000 0.196 58 D C 0.794 177.085 176.300 -0.015 0.000 1.110 58 D CA 2.081 55.960 54.000 -0.203 0.000 0.873 58 D CB 0.116 40.757 40.800 -0.266 0.000 0.948 58 D HN 0.398 nan 8.370 nan 0.000 0.496 59 R N -0.621 119.920 120.500 0.068 0.000 2.629 59 R HA 0.351 4.691 4.340 0.000 0.000 0.386 59 R C -0.339 176.076 176.300 0.192 0.000 1.071 59 R CA -0.189 55.987 56.100 0.127 0.000 1.104 59 R CB 0.870 31.243 30.300 0.122 0.000 1.370 59 R HN 0.121 nan 8.270 nan 0.000 0.574 60 V N -0.236 119.790 119.914 0.186 0.000 2.623 60 V HA 0.817 4.937 4.120 0.000 0.000 0.304 60 V C -0.688 175.492 176.094 0.143 0.000 1.054 60 V CA -0.661 61.764 62.300 0.209 0.000 0.882 60 V CB 1.913 33.874 31.823 0.229 0.000 1.002 60 V HN 0.336 nan 8.190 nan 0.000 0.424 61 G N 4.600 113.516 108.800 0.194 0.000 2.417 61 G HA2 0.674 4.634 3.960 0.000 0.000 0.334 61 G HA3 0.674 4.634 3.960 0.000 0.000 0.334 61 G C -1.618 173.289 174.900 0.013 0.000 1.150 61 G CA -0.630 44.481 45.100 0.019 0.000 0.923 61 G HN 0.822 nan 8.290 nan 0.000 0.485 62 F N 1.532 121.256 119.950 -0.376 0.000 2.482 62 F HA 0.748 5.275 4.527 0.000 0.000 0.331 62 F C -0.140 175.374 175.800 -0.476 0.000 1.115 62 F CA -0.868 56.960 58.000 -0.287 0.000 0.955 62 F CB 1.999 40.900 39.000 -0.164 0.000 1.136 62 F HN 0.702 nan 8.300 nan 0.000 0.452 63 A N 4.529 126.767 122.820 -0.971 0.000 2.459 63 A HA 0.943 5.263 4.320 0.000 0.000 0.296 63 A C -1.718 175.313 177.584 -0.922 0.000 1.039 63 A CA -0.110 51.468 52.037 -0.764 0.000 0.698 63 A CB 1.154 19.941 19.000 -0.355 0.000 1.261 63 A HN 1.541 nan 8.150 nan 0.000 0.405 64 A N 0.648 122.954 122.820 -0.858 0.000 2.587 64 A HA 0.996 5.316 4.320 0.000 0.000 0.293 64 A C -0.429 176.677 177.584 -0.797 0.000 1.087 64 A CA -0.019 51.531 52.037 -0.812 0.000 0.692 64 A CB 1.443 19.924 19.000 -0.865 0.000 1.291 64 A HN 2.541 nan 8.150 nan 0.000 0.407 65 A N -0.173 122.353 122.820 -0.490 0.000 2.401 65 A HA 1.021 5.341 4.320 0.000 0.000 0.310 65 A C 0.306 177.863 177.584 -0.046 0.000 1.075 65 A CA 0.168 52.042 52.037 -0.271 0.000 0.746 65 A CB 1.366 20.304 19.000 -0.104 0.000 1.277 65 A HN 2.837 nan 8.150 nan 0.000 0.425 66 G N 0.405 109.311 108.800 0.176 0.000 2.291 66 G HA2 0.188 4.148 3.960 0.000 0.000 0.249 66 G HA3 0.188 4.148 3.960 0.000 0.000 0.249 66 G C -0.736 174.392 174.900 0.381 0.000 1.340 66 G CA -0.400 44.859 45.100 0.265 0.000 1.017 66 G HN 0.816 nan 8.290 nan 0.000 0.470 67 K N 0.600 121.150 120.400 0.251 0.000 2.378 67 K HA 0.366 4.686 4.320 0.000 0.000 0.288 67 K C 1.207 177.807 176.600 0.001 0.000 1.057 67 K CA -0.247 56.116 56.287 0.126 0.000 0.971 67 K CB 0.153 32.656 32.500 0.006 0.000 0.975 67 K HN 0.418 nan 8.250 nan 0.000 0.475 68 F N 5.667 125.475 119.950 -0.238 0.000 2.025 68 F HA -0.371 4.156 4.527 0.000 0.000 0.297 68 F C 2.126 177.443 175.800 -0.805 0.000 1.132 68 F CA 2.445 59.955 58.000 -0.817 0.000 1.191 68 F CB -0.236 38.537 39.000 -0.379 0.000 0.963 68 F HN 0.788 nan 8.300 nan 0.000 0.481 69 N N 0.399 118.957 118.700 -0.236 0.000 2.322 69 N HA -0.255 4.485 4.740 0.000 0.000 0.189 69 N C 1.328 176.632 175.510 -0.344 0.000 1.012 69 N CA 2.022 54.927 53.050 -0.242 0.000 0.880 69 N CB -0.750 37.699 38.487 -0.063 0.000 0.967 69 N HN 0.605 nan 8.380 nan 0.000 0.439 70 E N 0.015 119.983 120.200 -0.387 0.000 2.075 70 E HA -0.053 4.297 4.350 0.000 0.000 0.190 70 E C 1.793 178.391 176.600 -0.003 0.000 0.969 70 E CA 0.968 57.168 56.400 -0.334 0.000 0.815 70 E CB -0.299 29.049 29.700 -0.586 0.000 0.776 70 E HN 0.579 nan 8.360 nan 0.000 0.457 71 F N 1.292 121.233 119.950 -0.015 0.000 2.367 71 F HA 0.092 4.619 4.527 0.000 0.000 0.298 71 F C 1.631 177.388 175.800 -0.072 0.000 1.094 71 F CA 0.851 58.891 58.000 0.067 0.000 1.409 71 F CB -0.502 38.568 39.000 0.116 0.000 1.064 71 F HN -0.133 nan 8.300 nan 0.000 0.528 72 D N 0.670 120.670 120.400 -0.667 0.000 2.144 72 D HA -0.228 4.412 4.640 0.000 0.000 0.200 72 D C 2.136 178.289 176.300 -0.245 0.000 0.978 72 D CA 1.366 55.030 54.000 -0.561 0.000 0.833 72 D CB -0.410 39.761 40.800 -1.048 0.000 0.961 72 D HN 0.251 nan 8.370 nan 0.000 0.470 73 N N 0.182 118.786 118.700 -0.160 0.000 2.025 73 N HA -0.161 4.579 4.740 0.000 0.000 0.194 73 N C 2.079 177.615 175.510 0.044 0.000 1.044 73 N CA 1.158 54.198 53.050 -0.016 0.000 0.851 73 N CB -0.366 38.169 38.487 0.080 0.000 1.036 73 N HN 0.282 nan 8.380 nan 0.000 0.422 74 L N 0.963 122.275 121.223 0.149 0.000 2.042 74 L HA -0.157 4.183 4.340 0.000 0.000 0.210 74 L C 2.851 179.804 176.870 0.139 0.000 1.076 74 L CA 1.113 56.107 54.840 0.256 0.000 0.749 74 L CB -0.475 41.820 42.059 0.393 0.000 0.893 74 L HN 0.249 nan 8.230 nan 0.000 0.432 75 R N 0.357 120.734 120.500 -0.206 0.000 2.096 75 R HA -0.207 4.133 4.340 0.000 0.000 0.240 75 R C 2.510 178.635 176.300 -0.292 0.000 1.139 75 R CA 1.763 57.447 56.100 -0.694 0.000 0.952 75 R CB -0.097 29.752 30.300 -0.753 0.000 0.854 75 R HN 0.313 nan 8.270 nan 0.000 0.436 76 R N -0.793 119.617 120.500 -0.151 0.000 2.070 76 R HA -0.082 4.258 4.340 0.000 0.000 0.232 76 R C 2.475 178.754 176.300 -0.036 0.000 1.138 76 R CA 1.389 57.443 56.100 -0.077 0.000 0.936 76 R CB -0.850 29.420 30.300 -0.049 0.000 0.839 76 R HN 0.409 nan 8.270 nan 0.000 0.429 77 G N 0.458 109.251 108.800 -0.011 0.000 2.547 77 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 77 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 77 G C 1.487 176.374 174.900 -0.022 0.000 1.140 77 G CA 1.304 46.399 45.100 -0.008 0.000 0.760 77 G HN 0.497 nan 8.290 nan 0.000 0.583 78 G N 1.121 109.905 108.800 -0.026 0.000 2.511 78 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 78 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 78 G C 1.778 176.707 174.900 0.047 0.000 1.218 78 G CA 0.941 46.029 45.100 -0.019 0.000 0.788 78 G HN 0.447 nan 8.290 nan 0.000 0.560 79 I N 0.202 120.780 120.570 0.013 0.000 2.194 79 I HA -0.249 3.921 4.170 0.000 0.000 0.246 79 I C 3.042 179.172 176.117 0.023 0.000 1.093 79 I CA 1.130 62.443 61.300 0.021 0.000 1.355 79 I CB -0.298 37.695 38.000 -0.011 0.000 1.046 79 I HN 0.162 nan 8.210 nan 0.000 0.413 80 Q N 0.454 120.266 119.800 0.020 0.000 1.975 80 Q HA -0.252 4.088 4.340 0.000 0.000 0.205 80 Q C 2.216 178.240 176.000 0.040 0.000 0.990 80 Q CA 2.113 57.931 55.803 0.026 0.000 0.845 80 Q CB -0.686 28.069 28.738 0.028 0.000 0.913 80 Q HN 0.487 nan 8.270 nan 0.000 0.420 81 F N 0.852 120.750 119.950 -0.087 0.000 2.069 81 F HA -0.219 4.308 4.527 0.000 0.000 0.298 81 F C 2.099 177.832 175.800 -0.111 0.000 1.113 81 F CA 1.638 59.576 58.000 -0.103 0.000 1.214 81 F CB -0.764 38.144 39.000 -0.154 0.000 0.978 81 F HN 0.083 nan 8.300 nan 0.000 0.474 82 A N 0.522 123.163 122.820 -0.299 0.000 1.842 82 A HA -0.272 4.048 4.320 0.000 0.000 0.217 82 A C 2.166 179.455 177.584 -0.491 0.000 1.206 82 A CA 2.173 53.910 52.037 -0.501 0.000 0.630 82 A CB -1.447 17.427 19.000 -0.211 0.000 0.839 82 A HN 0.507 nan 8.150 nan 0.000 0.447 83 D N -0.853 119.466 120.400 -0.136 0.000 2.157 83 D HA -0.152 4.488 4.640 0.000 0.000 0.191 83 D C 2.070 178.340 176.300 -0.050 0.000 1.004 83 D CA 2.083 56.105 54.000 0.037 0.000 0.854 83 D CB -0.613 40.227 40.800 0.067 0.000 0.936 83 D HN 0.481 nan 8.370 nan 0.000 0.446 84 T N 1.023 115.507 114.554 -0.117 0.000 2.622 84 T HA -0.169 4.181 4.350 0.000 0.000 0.266 84 T C 1.977 176.582 174.700 -0.158 0.000 1.047 84 T CA 0.811 62.858 62.100 -0.088 0.000 1.159 84 T CB -0.055 68.760 68.868 -0.088 0.000 0.863 84 T HN 0.035 nan 8.240 nan 0.000 0.422 85 R N 0.753 121.036 120.500 -0.362 0.000 2.113 85 R HA -0.101 4.239 4.340 0.000 0.000 0.244 85 R C 2.707 178.907 176.300 -0.166 0.000 1.142 85 R CA 1.952 57.851 56.100 -0.335 0.000 0.953 85 R CB -1.245 28.640 30.300 -0.691 0.000 0.860 85 R HN 0.531 nan 8.270 nan 0.000 0.438 86 G N -1.201 107.464 108.800 -0.226 0.000 2.443 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 86 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 86 G C 1.336 176.298 174.900 0.104 0.000 1.131 86 G CA 0.481 45.559 45.100 -0.037 0.000 0.775 86 G HN 0.402 nan 8.290 nan 0.000 0.547 87 Y N 1.761 122.020 120.300 -0.067 0.000 2.314 87 Y HA 0.309 4.859 4.550 0.000 0.000 0.294 87 Y C 2.745 178.562 175.900 -0.138 0.000 1.119 87 Y CA 0.461 58.522 58.100 -0.066 0.000 1.179 87 Y CB -0.375 38.048 38.460 -0.062 0.000 1.025 87 Y HN 0.218 nan 8.280 nan 0.000 0.541 88 A N -0.522 122.113 122.820 -0.308 0.000 1.877 88 A HA -0.133 4.187 4.320 0.000 0.000 0.216 88 A C 1.447 178.609 177.584 -0.703 0.000 1.186 88 A CA 2.139 53.791 52.037 -0.642 0.000 0.620 88 A CB -0.884 17.609 19.000 -0.844 0.000 0.822 88 A HN 0.535 nan 8.150 nan 0.000 0.443 89 Y N -2.062 118.169 120.300 -0.115 0.000 2.893 89 Y HA 0.498 5.048 4.550 0.000 0.000 0.195 89 Y C 0.483 176.356 175.900 -0.045 0.000 0.964 89 Y CA -0.060 57.992 58.100 -0.080 0.000 1.596 89 Y CB 0.011 38.432 38.460 -0.066 0.000 1.247 89 Y HN 0.309 nan 8.280 nan 0.000 0.464 90 D N -2.013 118.496 120.400 0.181 0.000 2.623 90 D HA 0.302 4.942 4.640 0.000 0.000 0.241 90 D C 0.307 176.698 176.300 0.151 0.000 1.241 90 D CA -0.558 53.521 54.000 0.132 0.000 0.788 90 D CB 1.247 42.115 40.800 0.114 0.000 1.413 90 D HN 0.047 nan 8.370 nan 0.000 0.429 91 R N 0.935 121.556 120.500 0.202 0.000 2.133 91 R HA -0.212 4.128 4.340 0.000 0.000 0.245 91 R C 1.505 177.969 176.300 0.273 0.000 1.137 91 R CA 1.197 57.498 56.100 0.336 0.000 0.947 91 R CB -0.351 30.089 30.300 0.233 0.000 0.865 91 R HN 0.301 nan 8.270 nan 0.000 0.437 92 R N 0.907 121.532 120.500 0.207 0.000 2.341 92 R HA -0.087 4.253 4.340 0.000 0.000 0.213 92 R C 0.207 176.631 176.300 0.207 0.000 1.082 92 R CA 1.103 57.363 56.100 0.266 0.000 1.017 92 R CB 0.005 30.456 30.300 0.251 0.000 0.860 92 R HN 0.283 nan 8.270 nan 0.000 0.473 93 D N -1.366 119.108 120.400 0.122 0.000 2.402 93 D HA 0.087 4.727 4.640 0.000 0.000 0.216 93 D C -0.591 175.702 176.300 -0.011 0.000 1.128 93 D CA 0.039 54.063 54.000 0.041 0.000 0.833 93 D CB 0.618 41.422 40.800 0.008 0.000 0.971 93 D HN -0.126 nan 8.370 nan 0.000 0.503 94 V N 1.001 120.909 119.914 -0.011 0.000 2.472 94 V HA 0.375 4.495 4.120 0.000 0.000 0.290 94 V C 1.379 177.507 176.094 0.057 0.000 1.037 94 V CA -0.129 62.118 62.300 -0.088 0.000 0.908 94 V CB 1.818 33.433 31.823 -0.347 0.000 0.985 94 V HN 0.231 nan 8.190 nan 0.000 0.454 95 T N -0.716 113.875 114.554 0.061 0.000 2.969 95 T HA 0.316 4.666 4.350 0.000 0.000 0.258 95 T C 1.445 176.221 174.700 0.128 0.000 0.962 95 T CA 1.176 63.340 62.100 0.107 0.000 0.903 95 T CB 0.664 69.573 68.868 0.070 0.000 1.177 95 T HN 1.484 nan 8.240 nan 0.000 0.511 96 G N 2.534 111.400 108.800 0.110 0.000 2.609 96 G HA2 -0.422 3.538 3.960 0.000 0.000 0.235 96 G HA3 -0.422 3.538 3.960 0.000 0.000 0.235 96 G C 1.297 176.167 174.900 -0.050 0.000 1.177 96 G CA 0.719 45.891 45.100 0.121 0.000 0.707 96 G HN 0.605 nan 8.290 nan 0.000 0.513 97 R N 1.098 121.537 120.500 -0.103 0.000 2.105 97 R HA -0.077 4.263 4.340 0.000 0.000 0.239 97 R C 2.556 178.715 176.300 -0.235 0.000 1.135 97 R CA 2.547 58.421 56.100 -0.377 0.000 0.967 97 R CB -0.561 29.681 30.300 -0.096 0.000 0.861 97 R HN 0.737 nan 8.270 nan 0.000 0.442 98 Q N -0.130 119.627 119.800 -0.070 0.000 1.993 98 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 98 Q C 2.251 178.228 176.000 -0.039 0.000 0.984 98 Q CA 1.645 57.444 55.803 -0.006 0.000 0.837 98 Q CB -0.138 28.677 28.738 0.127 0.000 0.902 98 Q HN 0.188 nan 8.270 nan 0.000 0.423 99 L N 0.388 121.627 121.223 0.026 0.000 2.131 99 L HA -0.201 4.139 4.340 0.000 0.000 0.210 99 L C 2.289 179.150 176.870 -0.015 0.000 1.092 99 L CA 1.604 56.437 54.840 -0.013 0.000 0.759 99 L CB -0.811 41.335 42.059 0.145 0.000 0.903 99 L HN 0.190 nan 8.230 nan 0.000 0.435 100 A N -0.230 122.561 122.820 -0.049 0.000 1.865 100 A HA -0.255 4.065 4.320 0.000 0.000 0.217 100 A C 2.225 179.760 177.584 -0.081 0.000 1.191 100 A CA 2.019 54.011 52.037 -0.075 0.000 0.623 100 A CB -0.716 18.023 19.000 -0.435 0.000 0.826 100 A HN 0.482 nan 8.150 nan 0.000 0.444 101 N N 0.133 118.741 118.700 -0.154 0.000 2.060 101 N HA -0.168 4.572 4.740 0.000 0.000 0.195 101 N C 1.828 177.237 175.510 -0.168 0.000 1.028 101 N CA 1.896 54.861 53.050 -0.142 0.000 0.861 101 N CB -0.612 37.789 38.487 -0.143 0.000 1.029 101 N HN 0.289 nan 8.380 nan 0.000 0.428 102 V N 0.760 120.509 119.914 -0.274 0.000 2.237 102 V HA -0.246 3.874 4.120 0.000 0.000 0.245 102 V C 1.966 177.894 176.094 -0.278 0.000 1.046 102 V CA 1.564 63.615 62.300 -0.414 0.000 1.007 102 V CB -0.935 30.433 31.823 -0.760 0.000 0.638 102 V HN 0.197 nan 8.190 nan 0.000 0.445 103 Y N 0.863 121.088 120.300 -0.125 0.000 2.165 103 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 103 Y C 2.577 178.431 175.900 -0.076 0.000 1.155 103 Y CA 1.324 59.386 58.100 -0.064 0.000 1.164 103 Y CB -1.231 37.231 38.460 0.003 0.000 0.978 103 Y HN 0.189 nan 8.280 nan 0.000 0.513 104 A N -0.460 122.402 122.820 0.070 0.000 1.883 104 A HA -0.297 4.023 4.320 0.000 0.000 0.217 104 A C 2.158 179.718 177.584 -0.039 0.000 1.186 104 A CA 1.990 54.023 52.037 -0.007 0.000 0.624 104 A CB -0.794 18.183 19.000 -0.038 0.000 0.822 104 A HN 0.411 nan 8.150 nan 0.000 0.444 105 Q N -0.491 119.269 119.800 -0.068 0.000 2.002 105 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 105 Q C 2.226 178.187 176.000 -0.066 0.000 0.988 105 Q CA 2.642 58.397 55.803 -0.079 0.000 0.843 105 Q CB -0.949 27.716 28.738 -0.121 0.000 0.908 105 Q HN 0.638 nan 8.270 nan 0.000 0.420 106 T N 0.921 115.427 114.554 -0.079 0.000 2.607 106 T HA -0.179 4.171 4.350 0.000 0.000 0.267 106 T C 1.802 176.463 174.700 -0.065 0.000 1.049 106 T CA 1.638 63.691 62.100 -0.078 0.000 1.162 106 T CB -0.525 68.297 68.868 -0.076 0.000 0.863 106 T HN 0.209 nan 8.240 nan 0.000 0.424 107 L N 0.678 121.883 121.223 -0.030 0.000 2.079 107 L HA -0.063 4.277 4.340 0.000 0.000 0.210 107 L C 3.031 179.918 176.870 0.028 0.000 1.081 107 L CA 1.358 56.188 54.840 -0.017 0.000 0.752 107 L CB -1.147 40.925 42.059 0.022 0.000 0.896 107 L HN 0.408 nan 8.230 nan 0.000 0.433 108 G N -0.446 108.355 108.800 0.003 0.000 2.491 108 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 108 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 108 G C 1.538 176.486 174.900 0.079 0.000 1.180 108 G CA 1.476 46.591 45.100 0.026 0.000 0.774 108 G HN 0.320 nan 8.290 nan 0.000 0.562 109 T N 1.473 116.043 114.554 0.027 0.000 2.652 109 T HA -0.110 4.240 4.350 0.000 0.000 0.267 109 T C 2.381 177.105 174.700 0.041 0.000 1.039 109 T CA 1.241 63.354 62.100 0.022 0.000 1.153 109 T CB -0.266 68.591 68.868 -0.018 0.000 0.863 109 T HN 0.256 nan 8.240 nan 0.000 0.428 110 I N 0.408 120.986 120.570 0.014 0.000 2.113 110 I HA -0.229 3.941 4.170 0.000 0.000 0.242 110 I C 2.133 178.321 176.117 0.119 0.000 1.064 110 I CA 1.633 62.943 61.300 0.017 0.000 1.320 110 I CB -0.463 37.467 38.000 -0.116 0.000 1.028 110 I HN 0.126 nan 8.210 nan 0.000 0.406 111 F N 1.207 121.175 119.950 0.030 0.000 2.373 111 F HA -0.228 4.299 4.527 0.000 0.000 0.300 111 F C 2.118 177.950 175.800 0.054 0.000 1.080 111 F CA 1.737 59.782 58.000 0.075 0.000 1.417 111 F CB -0.233 38.820 39.000 0.089 0.000 1.070 111 F HN 0.043 nan 8.300 nan 0.000 0.546 112 T N -1.810 112.785 114.554 0.068 0.000 3.111 112 T HA 0.031 4.382 4.350 0.000 0.000 0.236 112 T C 1.506 176.190 174.700 -0.027 0.000 0.984 112 T CA 0.586 62.684 62.100 -0.003 0.000 1.195 112 T CB -0.050 68.850 68.868 0.054 0.000 0.929 112 T HN -0.027 nan 8.240 nan 0.000 0.431 113 E N 1.320 121.521 120.200 0.000 0.000 2.033 113 E HA 0.096 4.447 4.350 0.000 0.000 0.189 113 E C 0.876 177.475 176.600 -0.001 0.000 0.979 113 E CA 0.634 57.032 56.400 -0.003 0.000 0.802 113 E CB -0.061 29.640 29.700 0.003 0.000 0.763 113 E HN 0.346 nan 8.360 nan 0.000 0.449 114 Q N 0.102 119.911 119.800 0.015 0.000 2.386 114 Q HA 0.068 4.408 4.340 0.000 0.000 0.282 114 Q C 1.006 177.016 176.000 0.016 0.000 1.050 114 Q CA 0.496 56.321 55.803 0.037 0.000 0.918 114 Q CB 0.974 29.767 28.738 0.092 0.000 1.266 114 Q HN 0.235 nan 8.270 nan 0.000 0.423 115 A N 3.541 126.373 122.820 0.020 0.000 1.841 115 A HA -0.139 4.181 4.320 0.000 0.000 0.216 115 A C 0.990 178.569 177.584 -0.008 0.000 1.199 115 A CA 1.500 53.536 52.037 -0.001 0.000 0.621 115 A CB -0.011 18.992 19.000 0.005 0.000 0.835 115 A HN 0.561 nan 8.150 nan 0.000 0.445 116 K N 0.924 121.338 120.400 0.024 0.000 2.235 116 K HA 0.359 4.679 4.320 0.000 0.000 0.266 116 K C -3.079 173.582 176.600 0.102 0.000 0.980 116 K CA -2.330 53.974 56.287 0.028 0.000 0.849 116 K CB 1.479 33.991 32.500 0.020 0.000 1.098 116 K HN 0.127 nan 8.250 nan 0.000 0.445 117 P HA 0.070 nan 4.420 nan 0.000 0.275 117 P C -0.639 176.872 177.300 0.352 0.000 1.228 117 P CA -0.282 62.977 63.100 0.266 0.000 0.786 117 P CB 0.277 32.172 31.700 0.326 0.000 0.927 118 Y N 0.652 121.058 120.300 0.177 0.000 2.610 118 Y HA -0.027 4.523 4.550 0.000 0.000 0.332 118 Y C 1.420 177.408 175.900 0.146 0.000 1.201 118 Y CA 0.438 58.626 58.100 0.147 0.000 1.465 118 Y CB -0.120 38.435 38.460 0.158 0.000 1.283 118 Y HN 0.389 nan 8.280 nan 0.000 0.563 119 E N 3.253 123.548 120.200 0.158 0.000 2.028 119 E HA 0.371 4.721 4.350 0.000 0.000 0.275 119 E C -0.914 175.784 176.600 0.163 0.000 1.171 119 E CA -0.335 56.129 56.400 0.106 0.000 1.186 119 E CB 0.029 29.751 29.700 0.037 0.000 1.256 119 E HN 0.403 nan 8.360 nan 0.000 0.474 120 V N -1.471 118.581 119.914 0.230 0.000 3.188 120 V HA 0.612 4.732 4.120 0.000 0.000 0.305 120 V C -0.822 175.375 176.094 0.172 0.000 1.232 120 V CA -1.123 61.309 62.300 0.220 0.000 1.043 120 V CB 2.410 34.414 31.823 0.301 0.000 1.068 120 V HN 0.295 nan 8.190 nan 0.000 0.439 121 E N 0.684 120.924 120.200 0.066 0.000 2.308 121 E HA 0.745 5.095 4.350 0.000 0.000 0.275 121 E C -2.131 174.395 176.600 -0.123 0.000 0.890 121 E CA -0.635 55.769 56.400 0.006 0.000 0.754 121 E CB 2.280 31.994 29.700 0.022 0.000 1.207 121 E HN 0.726 nan 8.360 nan 0.000 0.426 122 L N 2.211 123.337 121.223 -0.162 0.000 2.301 122 L HA 0.676 5.016 4.340 0.000 0.000 0.264 122 L C -1.178 175.536 176.870 -0.259 0.000 1.016 122 L CA -0.756 53.888 54.840 -0.327 0.000 0.821 122 L CB 2.100 43.924 42.059 -0.392 0.000 1.346 122 L HN 0.701 nan 8.230 nan 0.000 0.429 123 C N 1.702 120.790 119.300 -0.353 0.000 2.599 123 C HA 0.799 5.259 4.460 0.000 0.000 0.354 123 C C -1.136 173.806 174.990 -0.080 0.000 1.092 123 C CA -0.507 58.432 59.018 -0.131 0.000 1.280 123 C CB 0.467 28.188 27.740 -0.031 0.000 1.829 123 C HN 0.490 nan 8.230 nan 0.000 0.454 124 V N 5.326 125.304 119.914 0.106 0.000 2.435 124 V HA 0.873 4.993 4.120 0.000 0.000 0.290 124 V C 0.518 176.821 176.094 0.348 0.000 1.030 124 V CA -0.017 62.422 62.300 0.233 0.000 0.881 124 V CB 1.478 33.464 31.823 0.272 0.000 0.983 124 V HN 1.196 nan 8.190 nan 0.000 0.445 125 A N 3.802 126.847 122.820 0.374 0.000 2.359 125 A HA 0.781 5.101 4.320 0.000 0.000 0.303 125 A C -0.672 177.100 177.584 0.314 0.000 1.066 125 A CA -0.575 51.667 52.037 0.343 0.000 0.730 125 A CB 1.424 20.653 19.000 0.381 0.000 1.211 125 A HN 0.841 nan 8.150 nan 0.000 0.439 126 E N 1.350 121.706 120.200 0.260 0.000 2.227 126 E HA 0.641 4.991 4.350 0.000 0.000 0.268 126 E C -1.861 174.846 176.600 0.179 0.000 0.907 126 E CA -0.630 55.912 56.400 0.235 0.000 0.786 126 E CB 2.176 32.026 29.700 0.251 0.000 1.191 126 E HN 0.624 nan 8.360 nan 0.000 0.411 127 V N 3.428 123.452 119.914 0.183 0.000 2.569 127 V HA 0.622 4.742 4.120 0.000 0.000 0.301 127 V C -0.355 175.846 176.094 0.177 0.000 1.044 127 V CA -0.124 62.262 62.300 0.144 0.000 0.874 127 V CB 1.136 33.031 31.823 0.120 0.000 1.002 127 V HN 0.990 nan 8.190 nan 0.000 0.424 128 A N 5.668 128.579 122.820 0.152 0.000 2.655 128 A HA -0.010 4.310 4.320 0.000 0.000 0.226 128 A C 0.440 178.196 177.584 0.287 0.000 1.081 128 A CA 0.790 52.935 52.037 0.180 0.000 0.802 128 A CB -0.452 18.601 19.000 0.088 0.000 0.973 128 A HN 1.026 nan 8.150 nan 0.000 0.501 129 H N -0.151 118.976 119.070 0.096 0.000 2.730 129 H HA 0.046 4.602 4.556 0.000 0.000 0.376 129 H C 1.013 176.434 175.328 0.155 0.000 1.299 129 H CA 0.163 56.285 56.048 0.123 0.000 1.447 129 H CB 0.196 30.022 29.762 0.107 0.000 1.493 129 H HN 0.796 nan 8.280 nan 0.000 0.619 130 Y N 1.802 122.191 120.300 0.149 0.000 1.940 130 Y HA -0.304 4.246 4.550 0.000 0.000 0.250 130 Y C 2.288 178.233 175.900 0.075 0.000 1.132 130 Y CA 2.047 60.197 58.100 0.085 0.000 1.079 130 Y CB -1.003 37.491 38.460 0.057 0.000 0.940 130 Y HN 0.752 nan 8.280 nan 0.000 0.490 131 G N 0.162 108.857 108.800 -0.176 0.000 2.484 131 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 131 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 131 G C 0.571 175.400 174.900 -0.118 0.000 1.219 131 G CA 0.551 45.479 45.100 -0.287 0.000 0.791 131 G HN 0.557 nan 8.290 nan 0.000 0.550 132 E N 1.299 121.482 120.200 -0.028 0.000 2.565 132 E HA 0.035 4.385 4.350 0.000 0.000 0.268 132 E C -0.506 176.089 176.600 -0.007 0.000 1.000 132 E CA 0.829 57.219 56.400 -0.016 0.000 0.964 132 E CB 0.199 29.891 29.700 -0.013 0.000 0.955 132 E HN 0.287 nan 8.360 nan 0.000 0.459 133 T N 2.043 116.588 114.554 -0.015 0.000 2.809 133 T HA 0.614 4.964 4.350 0.000 0.000 0.284 133 T C -0.652 174.045 174.700 -0.005 0.000 0.992 133 T CA -1.038 61.057 62.100 -0.008 0.000 0.957 133 T CB 1.652 70.510 68.868 -0.017 0.000 0.942 133 T HN 0.414 nan 8.240 nan 0.000 0.439 134 K N 1.187 121.590 120.400 0.005 0.000 2.532 134 K HA 0.471 4.791 4.320 0.000 0.000 0.265 134 K C -0.920 175.688 176.600 0.012 0.000 0.948 134 K CA -0.847 55.443 56.287 0.006 0.000 0.842 134 K CB 1.761 34.263 32.500 0.003 0.000 1.392 134 K HN 0.380 nan 8.250 nan 0.000 0.436 135 R N 3.570 124.076 120.500 0.010 0.000 2.399 135 R HA 0.165 4.505 4.340 0.000 0.000 0.324 135 R C -2.067 174.241 176.300 0.013 0.000 1.030 135 R CA -1.326 54.782 56.100 0.013 0.000 0.984 135 R CB -0.039 30.266 30.300 0.009 0.000 0.961 135 R HN 0.543 nan 8.270 nan 0.000 0.433 136 P HA -0.007 nan 4.420 nan 0.000 0.264 136 P C -0.602 176.695 177.300 -0.005 0.000 1.183 136 P CA 0.294 63.407 63.100 0.023 0.000 0.763 136 P CB 0.658 32.368 31.700 0.016 0.000 0.807 137 E N 2.214 122.408 120.200 -0.010 0.000 2.183 137 E HA 0.507 4.857 4.350 0.000 0.000 0.271 137 E C -0.956 175.544 176.600 -0.167 0.000 0.919 137 E CA -0.730 55.596 56.400 -0.124 0.000 0.781 137 E CB 0.898 30.524 29.700 -0.123 0.000 1.140 137 E HN 0.374 nan 8.360 nan 0.000 0.402 138 L N 4.134 125.163 121.223 -0.324 0.000 2.365 138 L HA 0.511 4.851 4.340 0.000 0.000 0.273 138 L C -1.255 175.348 176.870 -0.445 0.000 1.000 138 L CA -0.986 53.710 54.840 -0.240 0.000 0.819 138 L CB 1.161 43.133 42.059 -0.145 0.000 1.284 138 L HN 0.611 nan 8.230 nan 0.000 0.418 139 Y N 1.266 121.569 120.300 0.005 0.000 2.425 139 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 139 Y C -0.152 175.727 175.900 -0.034 0.000 0.969 139 Y CA -0.698 57.394 58.100 -0.013 0.000 1.052 139 Y CB 2.146 40.617 38.460 0.018 0.000 1.215 139 Y HN 0.433 nan 8.280 nan 0.000 0.451 140 R N 3.324 123.878 120.500 0.090 0.000 2.310 140 R HA 0.642 4.982 4.340 0.000 0.000 0.324 140 R C -1.809 174.491 176.300 0.000 0.000 0.955 140 R CA -0.676 55.429 56.100 0.009 0.000 0.830 140 R CB 0.452 30.727 30.300 -0.040 0.000 1.154 140 R HN 0.643 nan 8.270 nan 0.000 0.458 141 I N 3.820 124.373 120.570 -0.027 0.000 2.339 141 I HA 0.216 4.386 4.170 0.000 0.000 0.290 141 I C 0.719 176.795 176.117 -0.068 0.000 0.994 141 I CA -0.337 60.939 61.300 -0.041 0.000 1.191 141 I CB 1.806 39.797 38.000 -0.016 0.000 1.343 141 I HN 0.588 nan 8.210 nan 0.000 0.458 142 T N 1.787 116.273 114.554 -0.115 0.000 2.881 142 T HA 0.279 4.630 4.350 0.000 0.000 0.278 142 T C 1.287 175.885 174.700 -0.170 0.000 0.982 142 T CA -0.305 61.696 62.100 -0.164 0.000 0.989 142 T CB 0.570 69.242 68.868 -0.326 0.000 1.058 142 T HN 0.595 nan 8.240 nan 0.000 0.529 143 Y N 0.536 120.803 120.300 -0.056 0.000 2.207 143 Y HA -0.074 4.476 4.550 0.000 0.000 0.287 143 Y C 1.885 177.691 175.900 -0.157 0.000 1.156 143 Y CA 1.539 59.628 58.100 -0.019 0.000 1.182 143 Y CB -0.899 37.593 38.460 0.053 0.000 0.979 143 Y HN 0.694 nan 8.280 nan 0.000 0.521 144 D N -0.474 119.362 120.400 -0.940 0.000 2.340 144 D HA 0.115 4.755 4.640 0.000 0.000 0.220 144 D C 1.746 177.708 176.300 -0.564 0.000 1.039 144 D CA 0.841 54.148 54.000 -1.155 0.000 0.866 144 D CB 0.094 39.995 40.800 -1.499 0.000 0.913 144 D HN 0.622 nan 8.370 nan 0.000 0.523 145 G N 0.142 108.735 108.800 -0.346 0.000 2.213 145 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 145 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 145 G C 0.390 175.185 174.900 -0.174 0.000 0.991 145 G CA 0.167 45.157 45.100 -0.184 0.000 0.629 145 G HN 0.406 nan 8.290 nan 0.000 0.517 146 S N 0.640 116.195 115.700 -0.242 0.000 2.563 146 S HA 0.502 4.972 4.470 0.000 0.000 0.284 146 S C 0.120 174.645 174.600 -0.125 0.000 1.331 146 S CA 0.513 58.606 58.200 -0.180 0.000 1.047 146 S CB 1.253 64.325 63.200 -0.214 0.000 0.859 146 S HN 0.707 nan 8.310 nan 0.000 0.514 147 I N 1.718 122.241 120.570 -0.079 0.000 2.607 147 I HA 0.658 4.828 4.170 0.000 0.000 0.290 147 I C -0.941 175.171 176.117 -0.009 0.000 1.129 147 I CA -0.519 60.762 61.300 -0.031 0.000 1.042 147 I CB 1.277 39.267 38.000 -0.016 0.000 1.242 147 I HN 0.717 nan 8.210 nan 0.000 0.421 148 A N 6.187 129.013 122.820 0.009 0.000 2.515 148 A HA 0.713 5.033 4.320 0.000 0.000 0.298 148 A C -1.550 176.039 177.584 0.010 0.000 1.059 148 A CA -0.638 51.397 52.037 -0.004 0.000 0.698 148 A CB 1.561 20.527 19.000 -0.055 0.000 1.289 148 A HN 0.667 nan 8.150 nan 0.000 0.404 149 D N 1.665 122.037 120.400 -0.046 0.000 2.425 149 D HA 0.465 5.105 4.640 0.000 0.000 0.240 149 D C -0.699 175.453 176.300 -0.247 0.000 1.080 149 D CA -0.292 53.592 54.000 -0.194 0.000 0.836 149 D CB 1.422 42.007 40.800 -0.359 0.000 1.125 149 D HN 0.274 nan 8.370 nan 0.000 0.525 150 E N 2.492 122.528 120.200 -0.274 0.000 2.313 150 E HA 0.225 4.575 4.350 0.000 0.000 0.276 150 E C -1.465 174.939 176.600 -0.326 0.000 1.031 150 E CA -1.707 54.498 56.400 -0.324 0.000 0.857 150 E CB 1.556 31.024 29.700 -0.386 0.000 1.040 150 E HN 0.305 nan 8.360 nan 0.000 0.408 151 P HA 0.016 nan 4.420 nan 0.000 0.240 151 P C 0.057 177.216 177.300 -0.235 0.000 1.190 151 P CA 1.140 64.034 63.100 -0.343 0.000 0.781 151 P CB 0.448 31.874 31.700 -0.456 0.000 0.931 152 H N -1.548 117.365 119.070 -0.262 0.000 2.258 152 H HA 0.295 4.851 4.556 0.000 0.000 0.250 152 H C 0.187 175.389 175.328 -0.211 0.000 0.908 152 H CA -0.097 55.766 56.048 -0.308 0.000 1.096 152 H CB 0.554 29.989 29.762 -0.546 0.000 1.422 152 H HN 0.044 nan 8.280 nan 0.000 0.469 153 F N -0.668 119.151 119.950 -0.218 0.000 2.703 153 F HA 0.607 5.134 4.527 0.000 0.000 0.308 153 F C -2.109 173.621 175.800 -0.118 0.000 1.126 153 F CA -1.352 56.548 58.000 -0.167 0.000 0.959 153 F CB 1.140 40.020 39.000 -0.200 0.000 1.297 153 F HN -0.306 nan 8.300 nan 0.000 0.441 154 V N 2.463 122.413 119.914 0.060 0.000 2.709 154 V HA 0.778 4.899 4.120 0.000 0.000 0.308 154 V C -0.893 175.259 176.094 0.097 0.000 1.062 154 V CA -0.838 61.456 62.300 -0.010 0.000 0.901 154 V CB 1.735 33.532 31.823 -0.043 0.000 1.003 154 V HN 0.838 nan 8.190 nan 0.000 0.425 155 V N 5.636 125.598 119.914 0.081 0.000 2.680 155 V HA 0.776 4.896 4.120 0.000 0.000 0.309 155 V C -0.273 175.842 176.094 0.035 0.000 1.052 155 V CA -0.485 61.865 62.300 0.083 0.000 0.908 155 V CB 1.815 33.711 31.823 0.122 0.000 1.001 155 V HN 0.989 nan 8.190 nan 0.000 0.431 156 M N 1.964 121.578 119.600 0.024 0.000 2.562 156 M HA 0.805 5.285 4.480 0.000 0.000 0.281 156 M C -0.301 176.004 176.300 0.009 0.000 1.195 156 M CA -0.268 55.037 55.300 0.009 0.000 0.888 156 M CB 2.140 34.728 32.600 -0.020 0.000 1.731 156 M HN 1.390 nan 8.290 nan 0.000 0.493 157 G N 0.630 109.441 108.800 0.018 0.000 3.019 157 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 157 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 157 G C 0.187 175.105 174.900 0.030 0.000 1.056 157 G CA 0.072 45.187 45.100 0.024 0.000 0.774 157 G HN 2.726 nan 8.290 nan 0.000 0.583 158 G N 0.726 109.547 108.800 0.034 0.000 2.569 158 G HA2 0.193 4.153 3.960 0.000 0.000 0.259 158 G HA3 0.193 4.153 3.960 0.000 0.000 0.259 158 G C 0.333 175.252 174.900 0.031 0.000 1.263 158 G CA 0.707 45.826 45.100 0.031 0.000 0.928 158 G HN 2.169 nan 8.290 nan 0.000 0.572 159 T N 1.072 115.643 114.554 0.028 0.000 2.728 159 T HA 0.510 4.860 4.350 0.000 0.000 0.296 159 T C 1.742 176.460 174.700 0.031 0.000 0.940 159 T CA 0.739 62.855 62.100 0.028 0.000 1.013 159 T CB 1.158 70.040 68.868 0.024 0.000 0.912 159 T HN 1.173 nan 8.240 nan 0.000 0.484 160 T N 1.147 115.722 114.554 0.035 0.000 2.852 160 T HA -0.037 4.313 4.350 0.000 0.000 0.256 160 T C 1.638 176.365 174.700 0.045 0.000 1.038 160 T CA 0.337 62.463 62.100 0.043 0.000 1.141 160 T CB -0.235 68.660 68.868 0.046 0.000 0.869 160 T HN 0.411 nan 8.240 nan 0.000 0.439 161 E N 2.758 122.982 120.200 0.040 0.000 2.149 161 E HA -0.145 4.205 4.350 0.000 0.000 0.215 161 E C -0.247 176.375 176.600 0.036 0.000 1.055 161 E CA 2.365 58.788 56.400 0.038 0.000 0.870 161 E CB -1.649 28.069 29.700 0.030 0.000 0.764 161 E HN 0.527 nan 8.360 nan 0.000 0.463 162 P HA -0.059 nan 4.420 nan 0.000 0.215 162 P C 1.520 178.830 177.300 0.017 0.000 1.157 162 P CA 1.240 64.352 63.100 0.020 0.000 0.856 162 P CB -0.006 31.703 31.700 0.016 0.000 0.786 163 I N 0.221 120.805 120.570 0.022 0.000 2.226 163 I HA -0.210 3.960 4.170 0.000 0.000 0.245 163 I C 2.674 178.803 176.117 0.021 0.000 1.100 163 I CA 1.549 62.859 61.300 0.017 0.000 1.374 163 I CB -1.002 37.014 38.000 0.026 0.000 1.057 163 I HN -0.095 nan 8.210 nan 0.000 0.413 164 A N 0.783 123.642 122.820 0.065 0.000 1.877 164 A HA -0.265 4.055 4.320 0.000 0.000 0.216 164 A C 2.189 179.831 177.584 0.096 0.000 1.186 164 A CA 2.150 54.270 52.037 0.139 0.000 0.620 164 A CB -1.094 18.001 19.000 0.158 0.000 0.822 164 A HN 0.551 nan 8.150 nan 0.000 0.443 165 N N 0.021 118.756 118.700 0.058 0.000 2.069 165 N HA -0.159 4.581 4.740 0.000 0.000 0.191 165 N C 1.967 177.475 175.510 -0.003 0.000 1.031 165 N CA 1.248 54.321 53.050 0.039 0.000 0.852 165 N CB -0.230 38.275 38.487 0.030 0.000 1.018 165 N HN 0.384 nan 8.380 nan 0.000 0.423 166 A N 1.330 124.135 122.820 -0.024 0.000 1.948 166 A HA -0.142 4.178 4.320 0.000 0.000 0.220 166 A C 2.222 179.743 177.584 -0.104 0.000 1.177 166 A CA 1.115 53.123 52.037 -0.049 0.000 0.636 166 A CB -0.699 18.274 19.000 -0.045 0.000 0.815 166 A HN 0.364 nan 8.150 nan 0.000 0.449 167 L N -1.008 120.100 121.223 -0.192 0.000 2.109 167 L HA -0.116 4.224 4.340 0.000 0.000 0.207 167 L C 2.399 179.032 176.870 -0.395 0.000 1.086 167 L CA 1.119 55.697 54.840 -0.436 0.000 0.760 167 L CB -0.341 41.165 42.059 -0.920 0.000 0.910 167 L HN 0.325 nan 8.230 nan 0.000 0.437 168 K N 0.106 120.418 120.400 -0.148 0.000 2.286 168 K HA -0.229 4.091 4.320 0.000 0.000 0.203 168 K C 1.556 178.182 176.600 0.043 0.000 1.045 168 K CA 1.542 57.870 56.287 0.069 0.000 0.935 168 K CB 0.010 32.587 32.500 0.129 0.000 0.737 168 K HN 0.501 nan 8.250 nan 0.000 0.460 169 E N -0.655 119.538 120.200 -0.011 0.000 2.279 169 E HA -0.042 4.308 4.350 0.000 0.000 0.199 169 E C 1.816 178.404 176.600 -0.021 0.000 0.893 169 E CA 0.578 56.978 56.400 -0.001 0.000 0.978 169 E CB 0.181 29.877 29.700 -0.006 0.000 0.964 169 E HN 0.170 nan 8.360 nan 0.000 0.486 170 S N 0.559 116.226 115.700 -0.055 0.000 2.507 170 S HA -0.152 4.318 4.470 0.000 0.000 0.235 170 S C 0.651 175.208 174.600 -0.070 0.000 0.988 170 S CA 0.044 58.203 58.200 -0.067 0.000 0.944 170 S CB -0.495 62.658 63.200 -0.077 0.000 0.762 170 S HN 0.283 nan 8.310 nan 0.000 0.526 171 Y N 3.339 123.516 120.300 -0.206 0.000 2.754 171 Y HA 0.392 4.942 4.550 0.000 0.000 0.349 171 Y C 0.369 176.186 175.900 -0.138 0.000 1.179 171 Y CA -1.004 56.971 58.100 -0.210 0.000 1.538 171 Y CB -0.489 37.815 38.460 -0.259 0.000 1.200 171 Y HN 0.306 nan 8.280 nan 0.000 0.522 172 A N 7.014 129.487 122.820 -0.578 0.000 2.343 172 A HA 0.171 4.491 4.320 0.000 0.000 0.305 172 A C 1.474 178.549 177.584 -0.849 0.000 1.308 172 A CA -0.420 51.300 52.037 -0.530 0.000 0.949 172 A CB -0.026 18.804 19.000 -0.284 0.000 1.148 172 A HN 0.923 nan 8.150 nan 0.000 0.545 173 E N 2.340 122.072 120.200 -0.780 0.000 2.086 173 E HA -0.247 4.103 4.350 0.000 0.000 0.205 173 E C 0.306 176.703 176.600 -0.338 0.000 1.027 173 E CA 1.810 57.830 56.400 -0.633 0.000 0.830 173 E CB 0.139 29.696 29.700 -0.240 0.000 0.751 173 E HN 0.776 nan 8.360 nan 0.000 0.456 174 N N -0.349 118.220 118.700 -0.218 0.000 2.761 174 N HA 0.238 4.978 4.740 0.000 0.000 0.317 174 N C -1.053 174.414 175.510 -0.071 0.000 1.546 174 N CA 0.227 53.216 53.050 -0.102 0.000 1.015 174 N CB 0.621 39.072 38.487 -0.061 0.000 1.343 174 N HN 0.179 nan 8.380 nan 0.000 0.504 175 A N -0.083 122.685 122.820 -0.088 0.000 2.429 175 A HA 0.343 4.663 4.320 0.000 0.000 0.242 175 A C 0.694 178.327 177.584 0.082 0.000 1.088 175 A CA -0.198 51.816 52.037 -0.038 0.000 0.784 175 A CB 0.154 19.108 19.000 -0.076 0.000 1.038 175 A HN 0.425 nan 8.150 nan 0.000 0.501 176 S N -0.221 115.504 115.700 0.041 0.000 2.632 176 S HA 0.310 4.780 4.470 0.000 0.000 0.271 176 S C 1.201 175.786 174.600 -0.024 0.000 1.260 176 S CA -0.284 57.961 58.200 0.074 0.000 1.010 176 S CB 0.541 63.752 63.200 0.019 0.000 0.965 176 S HN 1.062 nan 8.310 nan 0.000 0.534 177 L N 3.859 125.031 121.223 -0.086 0.000 1.978 177 L HA -0.087 4.253 4.340 0.000 0.000 0.218 177 L C 2.789 179.498 176.870 -0.269 0.000 1.075 177 L CA 2.981 57.563 54.840 -0.430 0.000 0.767 177 L CB -1.626 40.281 42.059 -0.252 0.000 0.890 177 L HN 0.999 nan 8.230 nan 0.000 0.434 178 T N -1.901 112.570 114.554 -0.137 0.000 2.759 178 T HA -0.200 4.151 4.350 0.000 0.000 0.269 178 T C 1.508 176.153 174.700 -0.093 0.000 1.042 178 T CA 1.945 63.986 62.100 -0.098 0.000 1.140 178 T CB -0.408 68.424 68.868 -0.059 0.000 0.864 178 T HN 0.534 nan 8.240 nan 0.000 0.455 179 D N 0.694 121.042 120.400 -0.086 0.000 2.117 179 D HA 0.126 4.766 4.640 0.000 0.000 0.198 179 D C 2.426 178.671 176.300 -0.092 0.000 0.982 179 D CA 1.283 55.238 54.000 -0.076 0.000 0.828 179 D CB -0.399 40.364 40.800 -0.062 0.000 0.967 179 D HN 0.514 nan 8.370 nan 0.000 0.464 180 A N 0.327 123.075 122.820 -0.119 0.000 1.898 180 A HA -0.085 4.235 4.320 0.000 0.000 0.216 180 A C 2.020 179.537 177.584 -0.112 0.000 1.181 180 A CA 0.840 52.809 52.037 -0.114 0.000 0.620 180 A CB -0.731 18.189 19.000 -0.135 0.000 0.819 180 A HN 0.246 nan 8.150 nan 0.000 0.442 181 L N 0.020 121.158 121.223 -0.141 0.000 1.989 181 L HA -0.170 4.170 4.340 0.000 0.000 0.211 181 L C 2.375 179.204 176.870 -0.069 0.000 1.071 181 L CA 2.678 57.457 54.840 -0.103 0.000 0.749 181 L CB -0.821 41.173 42.059 -0.108 0.000 0.890 181 L HN 0.428 nan 8.230 nan 0.000 0.431 182 R N -0.152 120.307 120.500 -0.068 0.000 2.136 182 R HA -0.225 4.115 4.340 0.000 0.000 0.242 182 R C 2.175 178.444 176.300 -0.052 0.000 1.131 182 R CA 2.531 58.599 56.100 -0.054 0.000 0.937 182 R CB -0.712 29.556 30.300 -0.054 0.000 0.863 182 R HN 0.458 nan 8.270 nan 0.000 0.435 183 I N 0.633 121.166 120.570 -0.061 0.000 2.151 183 I HA -0.278 3.892 4.170 0.000 0.000 0.243 183 I C 2.382 178.465 176.117 -0.057 0.000 1.080 183 I CA 1.834 63.097 61.300 -0.062 0.000 1.339 183 I CB -1.763 36.194 38.000 -0.072 0.000 1.039 183 I HN 0.410 nan 8.210 nan 0.000 0.409 184 A N 0.823 123.613 122.820 -0.050 0.000 1.835 184 A HA -0.159 4.161 4.320 0.000 0.000 0.215 184 A C 2.520 180.088 177.584 -0.027 0.000 1.199 184 A CA 2.343 54.358 52.037 -0.037 0.000 0.615 184 A CB -1.153 17.831 19.000 -0.027 0.000 0.838 184 A HN 0.235 nan 8.150 nan 0.000 0.444 185 V N 0.105 120.005 119.914 -0.024 0.000 2.324 185 V HA -0.295 3.825 4.120 0.000 0.000 0.250 185 V C 3.027 179.111 176.094 -0.017 0.000 1.060 185 V CA 2.191 64.482 62.300 -0.015 0.000 1.042 185 V CB -1.520 30.293 31.823 -0.016 0.000 0.650 185 V HN 0.643 nan 8.190 nan 0.000 0.450 186 A N 0.151 122.956 122.820 -0.025 0.000 1.877 186 A HA -0.083 4.237 4.320 0.000 0.000 0.216 186 A C 2.438 180.006 177.584 -0.026 0.000 1.186 186 A CA 2.064 54.086 52.037 -0.025 0.000 0.620 186 A CB -0.907 18.075 19.000 -0.030 0.000 0.822 186 A HN 0.609 nan 8.150 nan 0.000 0.443 187 A N -0.754 122.044 122.820 -0.037 0.000 2.024 187 A HA -0.043 4.277 4.320 0.000 0.000 0.220 187 A C 2.180 179.750 177.584 -0.023 0.000 1.164 187 A CA 1.511 53.522 52.037 -0.042 0.000 0.643 187 A CB -0.488 18.467 19.000 -0.074 0.000 0.806 187 A HN 0.545 nan 8.150 nan 0.000 0.451 188 L N -1.200 120.015 121.223 -0.013 0.000 2.095 188 L HA -0.055 4.285 4.340 0.000 0.000 0.204 188 L C 2.654 179.526 176.870 0.003 0.000 1.080 188 L CA 0.815 55.656 54.840 0.001 0.000 0.759 188 L CB -0.253 41.810 42.059 0.007 0.000 0.914 188 L HN 0.315 nan 8.230 nan 0.000 0.439 189 R N -0.223 120.276 120.500 -0.001 0.000 2.211 189 R HA -0.186 4.154 4.340 0.000 0.000 0.240 189 R C 2.150 178.450 176.300 0.000 0.000 1.144 189 R CA 1.019 57.119 56.100 -0.000 0.000 0.992 189 R CB -0.454 29.844 30.300 -0.004 0.000 0.869 189 R HN 0.443 nan 8.270 nan 0.000 0.462 190 A N 0.789 123.607 122.820 -0.003 0.000 2.024 190 A HA -0.064 4.256 4.320 0.000 0.000 0.220 190 A C 1.462 179.049 177.584 0.005 0.000 1.164 190 A CA 1.504 53.540 52.037 -0.001 0.000 0.643 190 A CB -0.195 18.801 19.000 -0.006 0.000 0.806 190 A HN 0.364 nan 8.150 nan 0.000 0.451 191 G N -0.646 108.159 108.800 0.009 0.000 3.818 191 G HA2 0.493 4.453 3.960 0.000 0.000 0.338 191 G HA3 0.493 4.453 3.960 0.000 0.000 0.338 191 G C -0.422 174.486 174.900 0.013 0.000 1.318 191 G CA 0.625 45.733 45.100 0.013 0.000 1.242 191 G HN 0.458 nan 8.290 nan 0.000 0.493 204 G N 1.012 109.815 108.800 0.005 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 -0.077 174.824 174.900 0.003 0.000 1.040 204 G CA 0.292 45.394 45.100 0.004 0.000 1.004 204 G HN 0.688 nan 8.290 nan 0.000 0.509 205 V N -0.272 119.644 119.914 0.004 0.000 3.262 205 V HA 0.667 4.787 4.120 0.000 0.000 0.313 205 V C 1.829 177.926 176.094 0.004 0.000 1.070 205 V CA 0.129 62.431 62.300 0.003 0.000 1.049 205 V CB 1.426 33.250 31.823 0.003 0.000 1.157 205 V HN 1.045 nan 8.190 nan 0.000 0.454 206 A N 0.795 123.616 122.820 0.002 0.000 2.253 206 A HA 0.023 4.343 4.320 0.000 0.000 0.203 206 A C 1.338 178.927 177.584 0.007 0.000 1.272 206 A CA 1.073 53.111 52.037 0.003 0.000 0.847 206 A CB -0.517 18.483 19.000 -0.000 0.000 0.772 206 A HN 0.622 nan 8.150 nan 0.000 0.494 207 S N 0.124 115.830 115.700 0.010 0.000 2.912 207 S HA 0.546 5.016 4.470 0.000 0.000 0.184 207 S C -0.465 174.147 174.600 0.020 0.000 1.390 207 S CA -0.535 57.673 58.200 0.013 0.000 1.088 207 S CB -1.199 62.007 63.200 0.010 0.000 1.284 207 S HN 0.610 nan 8.310 nan 0.000 0.502 208 L N -0.473 120.765 121.223 0.025 0.000 2.963 208 L HA 0.697 5.037 4.340 0.000 0.000 0.273 208 L C -0.810 176.087 176.870 0.045 0.000 1.078 208 L CA -0.968 53.894 54.840 0.036 0.000 0.970 208 L CB 0.865 42.945 42.059 0.034 0.000 1.564 208 L HN 0.153 nan 8.230 nan 0.000 0.381 209 E N 0.110 120.347 120.200 0.062 0.000 2.151 209 E HA 0.754 5.104 4.350 0.000 0.000 0.275 209 E C -1.784 174.869 176.600 0.088 0.000 0.936 209 E CA -0.696 55.752 56.400 0.078 0.000 0.777 209 E CB 1.826 31.588 29.700 0.103 0.000 1.108 209 E HN 0.546 nan 8.360 nan 0.000 0.401 210 V N 2.817 122.777 119.914 0.077 0.000 2.686 210 V HA 0.814 4.934 4.120 0.000 0.000 0.306 210 V C -0.715 175.421 176.094 0.069 0.000 1.065 210 V CA -0.519 61.830 62.300 0.082 0.000 0.894 210 V CB 1.487 33.333 31.823 0.039 0.000 1.004 210 V HN 0.816 nan 8.190 nan 0.000 0.424 211 A N 3.832 126.732 122.820 0.132 0.000 2.609 211 A HA 1.008 5.328 4.320 0.000 0.000 0.291 211 A C -1.088 176.631 177.584 0.225 0.000 1.096 211 A CA -0.394 51.676 52.037 0.054 0.000 0.684 211 A CB 2.272 21.241 19.000 -0.052 0.000 1.282 211 A HN 1.743 nan 8.150 nan 0.000 0.412 212 V N -1.758 118.234 119.914 0.131 0.000 3.078 212 V HA 0.822 4.942 4.120 0.000 0.000 0.311 212 V C -1.277 175.044 176.094 0.378 0.000 1.138 212 V CA -0.932 61.544 62.300 0.294 0.000 1.007 212 V CB 1.700 33.650 31.823 0.213 0.000 1.045 212 V HN 0.714 nan 8.190 nan 0.000 0.432 213 L N 2.604 124.086 121.223 0.432 0.000 2.315 213 L HA 0.463 4.803 4.340 0.000 0.000 0.278 213 L C 0.037 177.053 176.870 0.243 0.000 1.088 213 L CA 0.321 55.391 54.840 0.383 0.000 0.899 213 L CB -0.036 42.257 42.059 0.391 0.000 1.277 213 L HN 0.854 nan 8.230 nan 0.000 0.431 214 D N 2.274 122.797 120.400 0.205 0.000 2.416 214 D HA 0.182 4.822 4.640 0.000 0.000 0.240 214 D C 1.348 177.717 176.300 0.114 0.000 1.250 214 D CA 0.317 54.406 54.000 0.148 0.000 0.967 214 D CB 1.062 41.935 40.800 0.122 0.000 1.059 214 D HN 0.554 nan 8.370 nan 0.000 0.512 215 A N 4.193 127.062 122.820 0.082 0.000 1.997 215 A HA -0.307 4.013 4.320 0.000 0.000 0.221 215 A C 2.055 179.726 177.584 0.145 0.000 1.172 215 A CA 1.711 53.806 52.037 0.097 0.000 0.645 215 A CB -0.580 18.445 19.000 0.041 0.000 0.813 215 A HN 0.627 nan 8.150 nan 0.000 0.454 216 N N -0.380 118.395 118.700 0.124 0.000 2.223 216 N HA -0.104 4.636 4.740 0.000 0.000 0.185 216 N C 0.731 176.325 175.510 0.139 0.000 1.016 216 N CA 0.407 53.562 53.050 0.175 0.000 0.863 216 N CB -0.206 38.354 38.487 0.121 0.000 0.983 216 N HN 0.315 nan 8.380 nan 0.000 0.429 217 R N 0.899 121.424 120.500 0.042 0.000 2.585 217 R HA -0.012 4.328 4.340 0.000 0.000 0.275 217 R C -1.596 174.545 176.300 -0.265 0.000 1.018 217 R CA -0.905 55.144 56.100 -0.084 0.000 1.072 217 R CB 0.006 30.294 30.300 -0.020 0.000 0.953 217 R HN 0.255 nan 8.270 nan 0.000 0.419 218 P HA -0.159 nan 4.420 nan 0.000 0.208 218 P C 1.042 178.174 177.300 -0.280 0.000 1.189 218 P CA 1.333 64.003 63.100 -0.718 0.000 0.931 218 P CB 0.175 31.583 31.700 -0.486 0.000 0.783 219 R N -1.347 119.053 120.500 -0.168 0.000 1.921 219 R HA 0.193 4.533 4.340 0.000 0.000 0.190 219 R C 0.753 177.006 176.300 -0.079 0.000 1.595 219 R CA -0.048 55.990 56.100 -0.103 0.000 1.236 219 R CB 0.048 30.291 30.300 -0.094 0.000 1.010 219 R HN -0.136 nan 8.270 nan 0.000 0.482 220 R N 1.444 121.906 120.500 -0.064 0.000 2.357 220 R HA 0.090 4.430 4.340 0.000 0.000 0.330 220 R C -0.266 176.063 176.300 0.049 0.000 1.102 220 R CA 0.170 56.260 56.100 -0.018 0.000 0.974 220 R CB 1.012 31.308 30.300 -0.008 0.000 1.002 220 R HN 0.417 nan 8.270 nan 0.000 0.463 221 A N 4.303 127.176 122.820 0.088 0.000 2.346 221 A HA 0.031 4.351 4.320 0.000 0.000 0.242 221 A C -0.233 177.514 177.584 0.271 0.000 1.323 221 A CA 0.031 52.153 52.037 0.142 0.000 0.940 221 A CB -0.174 18.910 19.000 0.140 0.000 0.943 221 A HN 0.529 nan 8.150 nan 0.000 0.501 222 F N 0.072 120.060 119.950 0.063 0.000 2.508 222 F HA 0.702 5.229 4.527 0.000 0.000 0.325 222 F C 0.085 175.928 175.800 0.073 0.000 1.090 222 F CA -1.362 56.693 58.000 0.092 0.000 0.945 222 F CB 1.310 40.358 39.000 0.080 0.000 1.156 222 F HN 0.150 nan 8.300 nan 0.000 0.463 223 R N 5.483 125.671 120.500 -0.520 0.000 2.522 223 R HA 0.360 4.700 4.340 0.000 0.000 0.273 223 R C -1.415 174.544 176.300 -0.570 0.000 1.133 223 R CA -0.708 55.141 56.100 -0.418 0.000 0.969 223 R CB 1.463 31.675 30.300 -0.147 0.000 1.235 223 R HN 0.830 nan 8.270 nan 0.000 0.433 224 R N 3.547 123.761 120.500 -0.476 0.000 2.410 224 R HA 0.299 4.639 4.340 0.000 0.000 0.288 224 R C -0.081 176.134 176.300 -0.142 0.000 1.051 224 R CA -0.708 55.213 56.100 -0.298 0.000 1.021 224 R CB 0.732 30.926 30.300 -0.176 0.000 1.032 224 R HN 0.298 nan 8.270 nan 0.000 0.481 225 I N 2.067 122.587 120.570 -0.083 0.000 2.308 225 I HA -0.018 4.152 4.170 0.000 0.000 0.293 225 I C 1.214 177.314 176.117 -0.027 0.000 1.078 225 I CA 0.575 61.847 61.300 -0.047 0.000 1.292 225 I CB 1.125 39.105 38.000 -0.033 0.000 1.423 225 I HN 0.607 nan 8.210 nan 0.000 0.493 226 T N 3.897 118.435 114.554 -0.026 0.000 2.619 226 T HA 0.130 4.480 4.350 0.000 0.000 0.330 226 T C 1.502 176.197 174.700 -0.008 0.000 1.037 226 T CA 0.504 62.595 62.100 -0.014 0.000 1.005 226 T CB 0.521 69.381 68.868 -0.014 0.000 1.084 226 T HN 0.754 nan 8.240 nan 0.000 0.521 227 G N 0.093 108.890 108.800 -0.004 0.000 2.395 227 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 227 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 227 G C 1.959 176.856 174.900 -0.005 0.000 1.177 227 G CA 0.990 46.089 45.100 -0.002 0.000 0.794 227 G HN 0.807 nan 8.290 nan 0.000 0.532 228 S N 1.550 117.246 115.700 -0.006 0.000 2.338 228 S HA 0.137 4.607 4.470 0.000 0.000 0.218 228 S C 2.642 177.236 174.600 -0.009 0.000 1.032 228 S CA 1.500 59.696 58.200 -0.007 0.000 0.999 228 S CB -0.743 62.454 63.200 -0.006 0.000 0.905 228 S HN 0.546 nan 8.310 nan 0.000 0.439 229 A N 1.727 124.540 122.820 -0.011 0.000 2.019 229 A HA 0.141 4.461 4.320 0.000 0.000 0.219 229 A C 2.225 179.798 177.584 -0.017 0.000 1.164 229 A CA 1.237 53.265 52.037 -0.014 0.000 0.644 229 A CB -0.880 18.111 19.000 -0.016 0.000 0.805 229 A HN 0.576 nan 8.150 nan 0.000 0.449 230 L N -0.857 120.356 121.223 -0.016 0.000 1.989 230 L HA -0.268 4.072 4.340 0.000 0.000 0.211 230 L C 2.662 179.521 176.870 -0.018 0.000 1.071 230 L CA 1.926 56.755 54.840 -0.018 0.000 0.749 230 L CB -0.384 41.668 42.059 -0.012 0.000 0.890 230 L HN 0.349 nan 8.230 nan 0.000 0.431 231 Q N -0.052 119.740 119.800 -0.014 0.000 2.133 231 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 231 Q C 2.264 178.255 176.000 -0.016 0.000 0.991 231 Q CA 1.994 57.789 55.803 -0.013 0.000 0.867 231 Q CB -0.614 28.118 28.738 -0.010 0.000 0.911 231 Q HN 0.742 nan 8.270 nan 0.000 0.417 232 A N -0.139 122.671 122.820 -0.016 0.000 2.024 232 A HA -0.148 4.172 4.320 0.000 0.000 0.220 232 A C 1.834 179.405 177.584 -0.022 0.000 1.164 232 A CA 1.325 53.352 52.037 -0.017 0.000 0.643 232 A CB -0.183 18.807 19.000 -0.016 0.000 0.806 232 A HN 0.300 nan 8.150 nan 0.000 0.451 233 L N -1.785 119.421 121.223 -0.028 0.000 2.609 233 L HA 0.326 4.666 4.340 0.000 0.000 0.230 233 L C 0.562 177.409 176.870 -0.038 0.000 1.087 233 L CA -0.068 54.750 54.840 -0.038 0.000 0.874 233 L CB -0.383 41.645 42.059 -0.051 0.000 1.114 233 L HN 0.302 nan 8.230 nan 0.000 0.488 234 L N 0.328 121.533 121.223 -0.030 0.000 2.483 234 L HA 0.125 4.465 4.340 0.000 0.000 0.276 234 L C 0.192 177.047 176.870 -0.025 0.000 1.213 234 L CA 0.326 55.150 54.840 -0.026 0.000 0.843 234 L CB 0.814 42.861 42.059 -0.019 0.000 1.107 234 L HN -0.138 nan 8.230 nan 0.000 0.487 235 V N 4.816 124.715 119.914 -0.025 0.000 2.530 235 V HA 0.200 4.320 4.120 0.000 0.000 0.282 235 V C -0.060 176.023 176.094 -0.018 0.000 1.048 235 V CA -0.566 61.720 62.300 -0.024 0.000 0.997 235 V CB 1.176 32.983 31.823 -0.027 0.000 0.987 235 V HN 0.950 nan 8.190 nan 0.000 0.477 236 D N 4.303 124.693 120.400 -0.017 0.000 2.382 236 D HA 0.352 4.992 4.640 0.000 0.000 0.245 236 D C 0.133 176.425 176.300 -0.013 0.000 1.120 236 D CA 0.220 54.212 54.000 -0.014 0.000 0.890 236 D CB 0.948 41.740 40.800 -0.013 0.000 1.201 236 D HN 0.842 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.010 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