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 3hf9_1_Q DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.618 176.600 0.030 0.000 1.382 10 E CA 0.000 56.416 56.400 0.026 0.000 0.976 10 E CB 0.000 29.711 29.700 0.019 0.000 0.812 11 Q N 1.343 121.157 119.800 0.022 0.000 2.248 11 Q HA -0.067 4.273 4.340 -0.000 0.000 0.208 11 Q C 1.669 177.682 176.000 0.023 0.000 0.984 11 Q CA 2.562 58.379 55.803 0.023 0.000 0.875 11 Q CB -0.247 28.500 28.738 0.016 0.000 0.910 11 Q HN 0.317 nan 8.270 nan 0.000 0.433 12 A N 0.455 123.283 122.820 0.013 0.000 1.930 12 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 12 A C 2.051 179.634 177.584 -0.001 0.000 1.175 12 A CA 1.373 53.409 52.037 -0.001 0.000 0.627 12 A CB -0.438 18.553 19.000 -0.014 0.000 0.815 12 A HN 0.502 nan 8.150 nan 0.000 0.443 13 M N -0.769 118.849 119.600 0.030 0.000 2.319 13 M HA -0.018 4.461 4.480 -0.000 0.000 0.265 13 M C 1.990 178.387 176.300 0.161 0.000 1.068 13 M CA 1.220 56.569 55.300 0.081 0.000 1.118 13 M CB -0.087 32.589 32.600 0.127 0.000 1.395 13 M HN 0.366 nan 8.290 nan 0.000 0.435 14 R N -1.199 119.369 120.500 0.114 0.000 2.140 14 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 14 R C 2.060 178.422 176.300 0.102 0.000 1.059 14 R CA 0.882 57.057 56.100 0.125 0.000 1.000 14 R CB -0.217 30.134 30.300 0.084 0.000 0.910 14 R HN 0.442 nan 8.270 nan 0.000 0.455 15 E N 1.281 121.517 120.200 0.060 0.000 2.038 15 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 15 E C 1.919 178.542 176.600 0.037 0.000 1.000 15 E CA 1.374 57.795 56.400 0.035 0.000 0.803 15 E CB 0.159 29.865 29.700 0.010 0.000 0.750 15 E HN 0.230 nan 8.360 nan 0.000 0.448 16 R N 0.004 120.516 120.500 0.020 0.000 2.083 16 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 16 R C 2.663 179.064 176.300 0.168 0.000 1.137 16 R CA 1.390 57.487 56.100 -0.005 0.000 0.951 16 R CB -0.590 29.560 30.300 -0.251 0.000 0.851 16 R HN 0.047 nan 8.270 nan 0.000 0.434 17 S N 0.271 116.187 115.700 0.359 0.000 2.419 17 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 17 S C 1.714 176.391 174.600 0.129 0.000 1.019 17 S CA 1.216 59.712 58.200 0.493 0.000 0.982 17 S CB -0.064 63.424 63.200 0.480 0.000 0.789 17 S HN 0.236 nan 8.310 nan 0.000 0.490 18 E N 0.743 120.989 120.200 0.076 0.000 2.042 18 E HA -0.000 4.350 4.350 -0.000 0.000 0.189 18 E C 2.079 178.650 176.600 -0.048 0.000 0.974 18 E CA 0.625 57.030 56.400 0.008 0.000 0.806 18 E CB -0.843 28.871 29.700 0.024 0.000 0.769 18 E HN 0.453 nan 8.360 nan 0.000 0.451 19 L N 1.241 122.445 121.223 -0.031 0.000 2.021 19 L HA -0.259 4.080 4.340 -0.000 0.000 0.215 19 L C 2.175 178.990 176.870 -0.092 0.000 1.074 19 L CA 2.545 57.360 54.840 -0.043 0.000 0.760 19 L CB -0.762 41.283 42.059 -0.023 0.000 0.889 19 L HN 0.095 nan 8.230 nan 0.000 0.433 20 A N -0.676 122.045 122.820 -0.165 0.000 1.845 20 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 20 A C 2.546 179.890 177.584 -0.400 0.000 1.195 20 A CA 1.869 53.712 52.037 -0.323 0.000 0.616 20 A CB -0.782 17.851 19.000 -0.612 0.000 0.832 20 A HN 0.496 nan 8.150 nan 0.000 0.443 21 R N -0.212 119.986 120.500 -0.503 0.000 2.159 21 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 21 R C 2.065 178.294 176.300 -0.119 0.000 1.131 21 R CA 1.694 57.625 56.100 -0.282 0.000 0.982 21 R CB -0.183 30.038 30.300 -0.132 0.000 0.868 21 R HN 0.564 nan 8.270 nan 0.000 0.453 22 K N -1.077 119.264 120.400 -0.099 0.000 1.991 22 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 22 K C 2.076 178.653 176.600 -0.038 0.000 1.045 22 K CA 1.262 57.520 56.287 -0.048 0.000 0.937 22 K CB -0.362 32.117 32.500 -0.035 0.000 0.720 22 K HN 0.273 nan 8.250 nan 0.000 0.438 23 G N 1.671 110.443 108.800 -0.046 0.000 2.469 23 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 23 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 23 G C 1.489 176.384 174.900 -0.007 0.000 1.136 23 G CA 0.884 45.971 45.100 -0.021 0.000 0.759 23 G HN 0.166 nan 8.290 nan 0.000 0.562 24 I N 1.093 121.648 120.570 -0.024 0.000 2.353 24 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 24 I C 3.084 179.203 176.117 0.004 0.000 1.119 24 I CA 0.823 62.123 61.300 -0.001 0.000 1.417 24 I CB -0.144 37.852 38.000 -0.006 0.000 1.078 24 I HN 0.220 nan 8.210 nan 0.000 0.421 25 A N 0.704 123.521 122.820 -0.005 0.000 2.209 25 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 25 A C 2.126 179.714 177.584 0.007 0.000 1.158 25 A CA 0.944 52.983 52.037 0.003 0.000 0.742 25 A CB -0.488 18.512 19.000 -0.000 0.000 0.790 25 A HN 0.369 nan 8.150 nan 0.000 0.472 26 R N -0.945 119.560 120.500 0.009 0.000 2.334 26 R HA 0.382 4.722 4.340 -0.000 0.000 0.212 26 R C 0.763 177.076 176.300 0.023 0.000 0.897 26 R CA 0.469 56.577 56.100 0.013 0.000 1.056 26 R CB 0.270 30.576 30.300 0.011 0.000 1.046 26 R HN 0.403 nan 8.270 nan 0.000 0.513 27 A N 1.206 124.044 122.820 0.029 0.000 2.252 27 A HA 0.388 4.708 4.320 -0.000 0.000 0.305 27 A C -0.304 177.299 177.584 0.032 0.000 1.097 27 A CA -0.661 51.402 52.037 0.043 0.000 0.849 27 A CB 0.564 19.602 19.000 0.064 0.000 1.142 27 A HN -0.081 nan 8.150 nan 0.000 0.499 28 K N 0.979 121.402 120.400 0.038 0.000 2.355 28 K HA 0.230 4.550 4.320 -0.000 0.000 0.270 28 K C 0.097 176.705 176.600 0.014 0.000 1.003 28 K CA 0.214 56.518 56.287 0.028 0.000 0.957 28 K CB 0.417 32.939 32.500 0.038 0.000 0.939 28 K HN 0.586 nan 8.250 nan 0.000 0.482 29 S N 0.601 116.308 115.700 0.012 0.000 2.601 29 S HA 0.435 4.905 4.470 -0.000 0.000 0.271 29 S C -0.066 174.539 174.600 0.008 0.000 1.305 29 S CA -0.852 57.352 58.200 0.007 0.000 1.022 29 S CB 1.120 64.326 63.200 0.011 0.000 0.940 29 S HN 0.306 nan 8.310 nan 0.000 0.525 30 V N 2.062 121.979 119.914 0.004 0.000 2.888 30 V HA 0.598 4.718 4.120 -0.000 0.000 0.309 30 V C -0.848 175.269 176.094 0.038 0.000 1.114 30 V CA -0.653 61.658 62.300 0.019 0.000 0.940 30 V CB 2.127 33.941 31.823 -0.015 0.000 1.021 30 V HN 0.645 nan 8.190 nan 0.000 0.426 31 V N 2.265 122.219 119.914 0.066 0.000 2.709 31 V HA 0.910 5.029 4.120 -0.000 0.000 0.308 31 V C -0.229 175.906 176.094 0.067 0.000 1.062 31 V CA -0.423 61.913 62.300 0.060 0.000 0.901 31 V CB 2.062 33.905 31.823 0.033 0.000 1.003 31 V HN 1.102 nan 8.190 nan 0.000 0.425 32 A N 5.895 128.727 122.820 0.020 0.000 2.353 32 A HA 0.970 5.290 4.320 -0.000 0.000 0.299 32 A C -1.037 176.486 177.584 -0.101 0.000 1.089 32 A CA -0.453 51.501 52.037 -0.137 0.000 0.736 32 A CB 1.163 20.072 19.000 -0.151 0.000 1.195 32 A HN 1.049 nan 8.150 nan 0.000 0.447 33 L N -0.105 121.044 121.223 -0.123 0.000 2.376 33 L HA 1.024 5.364 4.340 -0.000 0.000 0.258 33 L C -0.104 176.749 176.870 -0.027 0.000 1.013 33 L CA -1.103 53.731 54.840 -0.010 0.000 0.822 33 L CB 2.155 44.263 42.059 0.082 0.000 1.388 33 L HN 0.674 nan 8.230 nan 0.000 0.413 34 A N 1.318 124.171 122.820 0.054 0.000 2.292 34 A HA 0.795 5.115 4.320 -0.000 0.000 0.319 34 A C -1.102 176.573 177.584 0.152 0.000 1.206 34 A CA -0.372 51.659 52.037 -0.011 0.000 0.835 34 A CB 0.441 19.431 19.000 -0.016 0.000 1.164 34 A HN 0.792 nan 8.150 nan 0.000 0.505 35 Y N -1.053 119.290 120.300 0.072 0.000 2.634 35 Y HA 0.702 5.252 4.550 -0.000 0.000 0.340 35 Y C 0.957 176.873 175.900 0.028 0.000 1.058 35 Y CA -0.776 57.357 58.100 0.055 0.000 1.081 35 Y CB 1.013 39.491 38.460 0.031 0.000 1.295 35 Y HN 0.611 nan 8.280 nan 0.000 0.487 36 A N 1.242 124.253 122.820 0.317 0.000 1.940 36 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 36 A C 2.053 179.788 177.584 0.251 0.000 1.176 36 A CA 2.222 54.373 52.037 0.189 0.000 0.631 36 A CB -1.672 17.404 19.000 0.127 0.000 0.814 36 A HN 1.212 nan 8.150 nan 0.000 0.446 37 G N -1.326 107.875 108.800 0.669 0.000 2.418 37 G HA2 0.343 4.303 3.960 -0.000 0.000 0.217 37 G HA3 0.343 4.303 3.960 -0.000 0.000 0.217 37 G C 0.847 175.898 174.900 0.252 0.000 1.158 37 G CA 1.160 46.648 45.100 0.647 0.000 0.771 37 G HN 1.650 nan 8.290 nan 0.000 0.545 38 G N -2.230 106.051 108.800 -0.866 0.000 2.359 38 G HA2 0.321 4.281 3.960 -0.000 0.000 0.293 38 G HA3 0.321 4.281 3.960 -0.000 0.000 0.293 38 G C -1.146 172.807 174.900 -1.578 0.000 1.300 38 G CA -0.336 44.230 45.100 -0.889 0.000 0.888 38 G HN 0.525 nan 8.290 nan 0.000 0.541 39 V N 0.293 119.794 119.914 -0.687 0.000 2.740 39 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 39 V C 0.373 176.243 176.094 -0.373 0.000 1.054 39 V CA 0.164 62.150 62.300 -0.524 0.000 1.106 39 V CB 1.177 32.781 31.823 -0.366 0.000 0.957 39 V HN 0.923 nan 8.190 nan 0.000 0.486 40 L N 5.891 126.979 121.223 -0.225 0.000 2.341 40 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 40 L C -1.057 175.674 176.870 -0.231 0.000 1.005 40 L CA 0.035 54.882 54.840 0.011 0.000 0.818 40 L CB 1.430 43.669 42.059 0.300 0.000 1.259 40 L HN 0.418 nan 8.230 nan 0.000 0.418 41 F N 4.804 124.811 119.950 0.096 0.000 2.444 41 F HA 0.682 5.209 4.527 -0.000 0.000 0.342 41 F C -0.247 175.591 175.800 0.062 0.000 1.121 41 F CA -0.666 57.380 58.000 0.077 0.000 0.997 41 F CB 1.967 41.027 39.000 0.100 0.000 1.130 41 F HN 0.143 nan 8.300 nan 0.000 0.454 42 V N 3.034 123.070 119.914 0.204 0.000 2.525 42 V HA 0.834 4.954 4.120 -0.000 0.000 0.299 42 V C -0.585 175.574 176.094 0.108 0.000 1.034 42 V CA -0.830 61.549 62.300 0.131 0.000 0.863 42 V CB 1.450 33.320 31.823 0.078 0.000 0.999 42 V HN 0.883 nan 8.190 nan 0.000 0.423 43 A N 3.713 126.590 122.820 0.096 0.000 2.414 43 A HA 0.822 5.142 4.320 -0.000 0.000 0.306 43 A C -0.288 177.329 177.584 0.054 0.000 1.054 43 A CA -0.759 51.318 52.037 0.066 0.000 0.724 43 A CB 1.236 20.273 19.000 0.060 0.000 1.267 43 A HN 0.984 nan 8.150 nan 0.000 0.418 44 E N 1.640 121.864 120.200 0.040 0.000 2.257 44 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 44 E C -0.671 175.953 176.600 0.040 0.000 1.049 44 E CA -0.430 55.991 56.400 0.035 0.000 0.876 44 E CB 0.648 30.363 29.700 0.026 0.000 1.035 44 E HN 0.387 nan 8.360 nan 0.000 0.419 45 N N 4.393 123.118 118.700 0.040 0.000 2.599 45 N HA 0.206 4.946 4.740 -0.000 0.000 0.283 45 N C -2.465 173.063 175.510 0.029 0.000 1.160 45 N CA -2.031 51.045 53.050 0.043 0.000 0.869 45 N CB 1.862 40.386 38.487 0.062 0.000 1.448 45 N HN 0.199 nan 8.380 nan 0.000 0.535 46 P HA -0.042 nan 4.420 nan 0.000 0.214 46 P C 0.366 177.667 177.300 0.002 0.000 1.162 46 P CA 0.700 63.805 63.100 0.009 0.000 0.874 46 P CB 0.155 31.857 31.700 0.004 0.000 0.784 47 S N 0.005 115.699 115.700 -0.010 0.000 2.563 47 S HA -0.015 4.454 4.470 -0.000 0.000 0.284 47 S C 1.324 175.918 174.600 -0.009 0.000 1.331 47 S CA -0.273 57.912 58.200 -0.026 0.000 1.047 47 S CB 0.197 63.357 63.200 -0.067 0.000 0.859 47 S HN 0.157 nan 8.310 nan 0.000 0.514 48 R N 1.281 121.774 120.500 -0.011 0.000 2.365 48 R HA 0.188 4.528 4.340 -0.000 0.000 0.223 48 R C 1.174 177.478 176.300 0.007 0.000 0.899 48 R CA 0.706 56.810 56.100 0.005 0.000 1.059 48 R CB -0.205 30.099 30.300 0.006 0.000 1.086 48 R HN 0.607 nan 8.270 nan 0.000 0.522 49 S N 0.138 115.828 115.700 -0.017 0.000 2.554 49 S HA 0.290 4.760 4.470 -0.000 0.000 0.227 49 S C 0.604 175.184 174.600 -0.034 0.000 1.050 49 S CA -0.607 57.584 58.200 -0.016 0.000 0.927 49 S CB 0.172 63.355 63.200 -0.028 0.000 0.859 49 S HN 0.109 nan 8.310 nan 0.000 0.494 50 L N 2.392 123.554 121.223 -0.102 0.000 2.264 50 L HA 0.542 4.881 4.340 -0.000 0.000 0.289 50 L C -0.417 176.463 176.870 0.016 0.000 1.044 50 L CA -0.342 54.364 54.840 -0.222 0.000 0.807 50 L CB 1.338 43.037 42.059 -0.599 0.000 1.192 50 L HN 0.211 nan 8.230 nan 0.000 0.425 51 Q N 2.533 122.488 119.800 0.258 0.000 2.337 51 Q HA 0.350 4.690 4.340 -0.000 0.000 0.266 51 Q C -0.250 176.072 176.000 0.537 0.000 1.023 51 Q CA -0.671 55.331 55.803 0.331 0.000 0.829 51 Q CB 2.881 31.771 28.738 0.253 0.000 1.306 51 Q HN 0.474 nan 8.270 nan 0.000 0.449 52 K N 1.077 121.692 120.400 0.360 0.000 2.360 52 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 52 K C 0.067 176.732 176.600 0.109 0.000 1.049 52 K CA 0.395 56.819 56.287 0.228 0.000 1.049 52 K CB 0.822 33.348 32.500 0.044 0.000 0.881 52 K HN 0.468 nan 8.250 nan 0.000 0.542 53 I N 0.110 120.778 120.570 0.163 0.000 2.569 53 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 53 I C -0.524 175.693 176.117 0.166 0.000 1.028 53 I CA -0.813 60.538 61.300 0.085 0.000 1.082 53 I CB 2.129 40.168 38.000 0.066 0.000 1.264 53 I HN -0.160 nan 8.210 nan 0.000 0.429 54 S N 3.571 119.296 115.700 0.041 0.000 2.565 54 S HA 0.278 4.747 4.470 -0.000 0.000 0.269 54 S C -1.242 172.882 174.600 -0.793 0.000 1.153 54 S CA -0.705 57.318 58.200 -0.295 0.000 0.835 54 S CB 1.886 65.011 63.200 -0.125 0.000 1.122 54 S HN 0.705 nan 8.310 nan 0.000 0.462 55 E N 1.803 121.253 120.200 -1.249 0.000 2.366 55 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 55 E C 0.035 176.450 176.600 -0.308 0.000 1.051 55 E CA -0.287 55.595 56.400 -0.863 0.000 0.884 55 E CB 0.606 29.887 29.700 -0.698 0.000 1.006 55 E HN 0.642 nan 8.360 nan 0.000 0.417 56 L N 2.607 123.781 121.223 -0.083 0.000 2.614 56 L HA 0.275 4.615 4.340 -0.000 0.000 0.185 56 L C -0.034 176.948 176.870 0.187 0.000 1.098 56 L CA -0.091 54.776 54.840 0.046 0.000 0.852 56 L CB 0.422 42.564 42.059 0.139 0.000 1.213 56 L HN 0.595 nan 8.230 nan 0.000 0.491 57 Y N -0.586 119.731 120.300 0.030 0.000 2.896 57 Y HA 0.167 4.717 4.550 -0.000 0.000 0.317 57 Y C 0.574 176.514 175.900 0.067 0.000 1.444 57 Y CA -0.932 57.197 58.100 0.048 0.000 1.084 57 Y CB 0.691 39.191 38.460 0.066 0.000 1.382 57 Y HN -0.053 nan 8.280 nan 0.000 0.471 58 D N 0.227 120.593 120.400 -0.057 0.000 2.177 58 D HA -0.189 4.450 4.640 -0.000 0.000 0.189 58 D C 1.287 177.637 176.300 0.084 0.000 1.002 58 D CA 1.892 55.883 54.000 -0.015 0.000 0.845 58 D CB 0.117 40.935 40.800 0.029 0.000 0.960 58 D HN 0.320 nan 8.370 nan 0.000 0.447 59 R N -0.163 120.395 120.500 0.096 0.000 2.397 59 R HA 0.210 4.550 4.340 -0.000 0.000 0.241 59 R C 0.194 176.569 176.300 0.125 0.000 0.914 59 R CA -0.120 56.004 56.100 0.041 0.000 1.071 59 R CB 0.267 30.457 30.300 -0.184 0.000 1.116 59 R HN 0.202 nan 8.270 nan 0.000 0.524 60 V N -0.942 119.088 119.914 0.193 0.000 2.540 60 V HA 0.905 5.024 4.120 -0.000 0.000 0.302 60 V C -0.273 175.978 176.094 0.262 0.000 1.035 60 V CA -0.642 61.798 62.300 0.232 0.000 0.873 60 V CB 1.768 33.719 31.823 0.214 0.000 0.992 60 V HN 0.200 nan 8.190 nan 0.000 0.428 61 G N 4.339 113.343 108.800 0.340 0.000 2.667 61 G HA2 0.802 4.762 3.960 -0.000 0.000 0.310 61 G HA3 0.802 4.762 3.960 -0.000 0.000 0.310 61 G C -1.603 173.465 174.900 0.280 0.000 1.259 61 G CA -0.755 44.524 45.100 0.298 0.000 1.019 61 G HN 1.317 nan 8.290 nan 0.000 0.496 62 F N -0.040 119.808 119.950 -0.170 0.000 2.588 62 F HA 0.731 5.258 4.527 -0.000 0.000 0.314 62 F C -0.666 174.946 175.800 -0.315 0.000 1.134 62 F CA -1.005 56.914 58.000 -0.134 0.000 0.961 62 F CB 1.691 40.659 39.000 -0.054 0.000 1.239 62 F HN 0.813 nan 8.300 nan 0.000 0.448 63 A N 4.109 126.476 122.820 -0.755 0.000 2.449 63 A HA 1.000 5.319 4.320 -0.000 0.000 0.302 63 A C -1.695 175.363 177.584 -0.877 0.000 1.048 63 A CA -0.151 51.499 52.037 -0.644 0.000 0.708 63 A CB 1.357 20.232 19.000 -0.208 0.000 1.274 63 A HN 1.766 nan 8.150 nan 0.000 0.410 64 A N 0.518 122.845 122.820 -0.822 0.000 2.515 64 A HA 0.988 5.308 4.320 -0.000 0.000 0.296 64 A C -0.315 176.813 177.584 -0.760 0.000 1.094 64 A CA -0.042 51.495 52.037 -0.835 0.000 0.718 64 A CB 1.536 19.957 19.000 -0.965 0.000 1.307 64 A HN 2.502 nan 8.150 nan 0.000 0.408 65 A N -0.234 122.279 122.820 -0.512 0.000 2.413 65 A HA 1.014 5.334 4.320 -0.000 0.000 0.307 65 A C 0.367 177.868 177.584 -0.137 0.000 1.087 65 A CA 0.186 52.033 52.037 -0.317 0.000 0.750 65 A CB 1.282 20.196 19.000 -0.143 0.000 1.296 65 A HN 2.861 nan 8.150 nan 0.000 0.423 66 G N 0.403 109.233 108.800 0.050 0.000 2.255 66 G HA2 0.078 4.037 3.960 -0.000 0.000 0.216 66 G HA3 0.078 4.037 3.960 -0.000 0.000 0.216 66 G C -0.553 174.548 174.900 0.334 0.000 1.307 66 G CA -0.279 44.925 45.100 0.174 0.000 1.162 66 G HN 0.827 nan 8.290 nan 0.000 0.494 67 K N 0.522 121.078 120.400 0.260 0.000 2.349 67 K HA 0.438 4.757 4.320 -0.000 0.000 0.288 67 K C 1.137 177.791 176.600 0.089 0.000 1.058 67 K CA -0.374 56.008 56.287 0.159 0.000 0.953 67 K CB 0.347 32.858 32.500 0.017 0.000 0.997 67 K HN 0.397 nan 8.250 nan 0.000 0.477 68 F N 5.586 125.441 119.950 -0.159 0.000 2.026 68 F HA -0.341 4.186 4.527 -0.000 0.000 0.296 68 F C 2.114 177.496 175.800 -0.696 0.000 1.133 68 F CA 2.417 59.993 58.000 -0.706 0.000 1.188 68 F CB -0.303 38.480 39.000 -0.363 0.000 0.968 68 F HN 0.776 nan 8.300 nan 0.000 0.476 69 N N 0.513 119.034 118.700 -0.299 0.000 2.242 69 N HA -0.276 4.463 4.740 -0.000 0.000 0.191 69 N C 1.407 176.659 175.510 -0.429 0.000 1.005 69 N CA 2.221 55.069 53.050 -0.336 0.000 0.877 69 N CB -0.913 37.499 38.487 -0.125 0.000 0.983 69 N HN 0.598 nan 8.380 nan 0.000 0.439 70 E N -0.011 119.920 120.200 -0.449 0.000 2.042 70 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 70 E C 1.879 178.388 176.600 -0.152 0.000 0.974 70 E CA 1.046 57.158 56.400 -0.480 0.000 0.806 70 E CB -0.321 28.904 29.700 -0.793 0.000 0.769 70 E HN 0.562 nan 8.360 nan 0.000 0.451 71 F N 1.448 121.333 119.950 -0.108 0.000 2.325 71 F HA 0.033 4.559 4.527 -0.000 0.000 0.299 71 F C 1.602 177.372 175.800 -0.050 0.000 1.090 71 F CA 1.050 59.059 58.000 0.015 0.000 1.392 71 F CB -0.540 38.486 39.000 0.044 0.000 1.053 71 F HN -0.108 nan 8.300 nan 0.000 0.521 72 D N 0.879 120.818 120.400 -0.769 0.000 2.084 72 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 72 D C 2.055 178.186 176.300 -0.281 0.000 0.985 72 D CA 1.810 55.428 54.000 -0.637 0.000 0.826 72 D CB -0.398 39.637 40.800 -1.274 0.000 0.978 72 D HN 0.256 nan 8.370 nan 0.000 0.456 73 N N -0.494 118.061 118.700 -0.243 0.000 2.111 73 N HA -0.208 4.532 4.740 -0.000 0.000 0.197 73 N C 1.805 177.343 175.510 0.047 0.000 1.011 73 N CA 1.531 54.548 53.050 -0.056 0.000 0.880 73 N CB -0.319 38.183 38.487 0.025 0.000 1.031 73 N HN 0.287 nan 8.380 nan 0.000 0.444 74 L N -0.293 121.012 121.223 0.136 0.000 2.056 74 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 74 L C 2.665 179.632 176.870 0.161 0.000 1.078 74 L CA 0.973 55.955 54.840 0.237 0.000 0.749 74 L CB -0.488 41.751 42.059 0.300 0.000 0.901 74 L HN 0.283 nan 8.230 nan 0.000 0.433 75 R N 0.516 120.951 120.500 -0.109 0.000 2.103 75 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 75 R C 2.469 178.622 176.300 -0.245 0.000 1.142 75 R CA 1.578 57.344 56.100 -0.556 0.000 0.960 75 R CB -0.069 29.807 30.300 -0.708 0.000 0.858 75 R HN 0.316 nan 8.270 nan 0.000 0.439 76 R N -0.783 119.639 120.500 -0.130 0.000 2.070 76 R HA -0.075 4.265 4.340 -0.000 0.000 0.233 76 R C 2.454 178.741 176.300 -0.022 0.000 1.137 76 R CA 1.372 57.429 56.100 -0.072 0.000 0.945 76 R CB -0.716 29.551 30.300 -0.055 0.000 0.845 76 R HN 0.388 nan 8.270 nan 0.000 0.430 77 G N 0.399 109.207 108.800 0.014 0.000 2.469 77 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 77 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 77 G C 1.489 176.394 174.900 0.010 0.000 1.136 77 G CA 1.049 46.165 45.100 0.027 0.000 0.759 77 G HN 0.478 nan 8.290 nan 0.000 0.562 78 G N 0.943 109.745 108.800 0.003 0.000 2.404 78 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 78 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 78 G C 1.776 176.695 174.900 0.032 0.000 1.174 78 G CA 0.761 45.817 45.100 -0.074 0.000 0.780 78 G HN 0.436 nan 8.290 nan 0.000 0.537 79 I N 0.048 120.624 120.570 0.010 0.000 2.163 79 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 79 I C 3.056 179.209 176.117 0.061 0.000 1.085 79 I CA 1.038 62.359 61.300 0.036 0.000 1.347 79 I CB -0.240 37.750 38.000 -0.016 0.000 1.044 79 I HN 0.142 nan 8.210 nan 0.000 0.408 80 Q N 0.316 120.141 119.800 0.043 0.000 2.014 80 Q HA -0.276 4.064 4.340 -0.000 0.000 0.207 80 Q C 2.222 178.256 176.000 0.058 0.000 0.993 80 Q CA 2.249 58.078 55.803 0.042 0.000 0.850 80 Q CB -0.657 28.104 28.738 0.038 0.000 0.916 80 Q HN 0.503 nan 8.270 nan 0.000 0.417 81 F N 0.689 120.596 119.950 -0.072 0.000 2.069 81 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 81 F C 2.172 177.912 175.800 -0.099 0.000 1.113 81 F CA 1.771 59.716 58.000 -0.091 0.000 1.214 81 F CB -0.458 38.451 39.000 -0.150 0.000 0.978 81 F HN 0.085 nan 8.300 nan 0.000 0.474 82 A N 0.166 122.996 122.820 0.017 0.000 1.865 82 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 82 A C 2.085 179.511 177.584 -0.264 0.000 1.191 82 A CA 2.134 54.047 52.037 -0.207 0.000 0.623 82 A CB -1.282 17.682 19.000 -0.060 0.000 0.826 82 A HN 0.489 nan 8.150 nan 0.000 0.444 83 D N -0.919 119.505 120.400 0.039 0.000 2.149 83 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 83 D C 2.058 178.392 176.300 0.057 0.000 0.990 83 D CA 1.800 55.914 54.000 0.191 0.000 0.839 83 D CB -0.468 40.419 40.800 0.146 0.000 0.948 83 D HN 0.413 nan 8.370 nan 0.000 0.460 84 T N 1.092 115.608 114.554 -0.064 0.000 2.674 84 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 84 T C 1.942 176.591 174.700 -0.085 0.000 1.039 84 T CA 0.872 62.926 62.100 -0.077 0.000 1.150 84 T CB 0.091 68.877 68.868 -0.138 0.000 0.864 84 T HN 0.079 nan 8.240 nan 0.000 0.427 85 R N 0.706 121.034 120.500 -0.286 0.000 2.083 85 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 85 R C 2.800 179.100 176.300 -0.000 0.000 1.137 85 R CA 1.633 57.624 56.100 -0.182 0.000 0.951 85 R CB -1.411 28.615 30.300 -0.457 0.000 0.851 85 R HN 0.506 nan 8.270 nan 0.000 0.434 86 G N -0.268 108.487 108.800 -0.075 0.000 2.450 86 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 86 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 86 G C 1.384 176.393 174.900 0.181 0.000 1.130 86 G CA 0.618 45.779 45.100 0.102 0.000 0.760 86 G HN 0.347 nan 8.290 nan 0.000 0.557 87 Y N 1.503 121.824 120.300 0.036 0.000 2.243 87 Y HA 0.257 4.806 4.550 -0.000 0.000 0.293 87 Y C 2.789 178.656 175.900 -0.055 0.000 1.124 87 Y CA 0.952 59.054 58.100 0.003 0.000 1.159 87 Y CB -0.127 38.325 38.460 -0.013 0.000 1.008 87 Y HN 0.211 nan 8.280 nan 0.000 0.527 88 A N -1.890 120.902 122.820 -0.046 0.000 2.169 88 A HA 0.089 4.408 4.320 -0.000 0.000 0.212 88 A C 0.542 177.756 177.584 -0.617 0.000 1.153 88 A CA 0.828 52.675 52.037 -0.316 0.000 0.756 88 A CB -0.452 18.382 19.000 -0.277 0.000 0.813 88 A HN 0.554 nan 8.150 nan 0.000 0.471 89 Y N -0.394 119.843 120.300 -0.104 0.000 2.473 89 Y HA 0.364 4.914 4.550 -0.000 0.000 0.094 89 Y C -0.251 175.605 175.900 -0.073 0.000 0.933 89 Y CA -0.297 57.751 58.100 -0.087 0.000 1.798 89 Y CB 0.075 38.489 38.460 -0.077 0.000 1.118 89 Y HN 0.282 nan 8.280 nan 0.000 0.223 90 D N -1.176 119.320 120.400 0.159 0.000 2.493 90 D HA 0.379 5.019 4.640 -0.000 0.000 0.239 90 D C 0.052 176.422 176.300 0.117 0.000 1.049 90 D CA -0.829 53.222 54.000 0.086 0.000 1.008 90 D CB 1.194 42.029 40.800 0.058 0.000 1.398 90 D HN 0.075 nan 8.370 nan 0.000 0.513 91 R N -0.591 119.999 120.500 0.150 0.000 2.237 91 R HA 0.058 4.398 4.340 -0.000 0.000 0.219 91 R C 1.226 177.687 176.300 0.268 0.000 1.080 91 R CA 0.627 56.899 56.100 0.287 0.000 0.995 91 R CB 0.008 30.480 30.300 0.288 0.000 0.875 91 R HN 0.340 nan 8.270 nan 0.000 0.462 92 R N 0.028 120.610 120.500 0.136 0.000 2.317 92 R HA -0.030 4.310 4.340 -0.000 0.000 0.208 92 R C 0.916 177.255 176.300 0.066 0.000 0.914 92 R CA 0.393 56.551 56.100 0.096 0.000 1.060 92 R CB 0.127 30.384 30.300 -0.071 0.000 1.015 92 R HN 0.174 nan 8.270 nan 0.000 0.498 93 D N 0.069 120.486 120.400 0.028 0.000 2.277 93 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 93 D C 0.019 176.280 176.300 -0.065 0.000 0.962 93 D CA 0.444 54.416 54.000 -0.048 0.000 0.865 93 D CB 0.443 41.179 40.800 -0.107 0.000 0.939 93 D HN -0.167 nan 8.370 nan 0.000 0.510 94 V N 1.526 121.396 119.914 -0.073 0.000 2.455 94 V HA 0.339 4.458 4.120 -0.000 0.000 0.273 94 V C 0.485 176.594 176.094 0.026 0.000 1.045 94 V CA 0.208 62.430 62.300 -0.131 0.000 0.976 94 V CB 0.652 32.179 31.823 -0.493 0.000 0.993 94 V HN 0.346 nan 8.190 nan 0.000 0.475 95 T N 1.201 115.766 114.554 0.018 0.000 2.903 95 T HA 0.568 4.918 4.350 -0.000 0.000 0.299 95 T C 1.142 175.856 174.700 0.023 0.000 1.093 95 T CA -0.032 62.100 62.100 0.053 0.000 1.002 95 T CB 1.824 70.717 68.868 0.041 0.000 1.127 95 T HN 0.590 nan 8.240 nan 0.000 0.488 96 G N 0.944 109.779 108.800 0.058 0.000 2.459 96 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 96 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 96 G C 1.518 176.256 174.900 -0.270 0.000 1.183 96 G CA 0.601 45.713 45.100 0.021 0.000 0.776 96 G HN 0.756 nan 8.290 nan 0.000 0.552 97 R N 0.497 120.842 120.500 -0.257 0.000 2.133 97 R HA -0.193 4.147 4.340 -0.000 0.000 0.245 97 R C 2.561 178.673 176.300 -0.313 0.000 1.137 97 R CA 2.432 58.294 56.100 -0.397 0.000 0.947 97 R CB -0.824 29.422 30.300 -0.090 0.000 0.865 97 R HN 0.608 nan 8.270 nan 0.000 0.437 98 Q N -0.042 119.658 119.800 -0.166 0.000 2.016 98 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 98 Q C 2.477 178.366 176.000 -0.186 0.000 0.978 98 Q CA 1.497 57.225 55.803 -0.125 0.000 0.833 98 Q CB -0.101 28.617 28.738 -0.033 0.000 0.895 98 Q HN 0.380 nan 8.270 nan 0.000 0.427 99 L N 0.264 121.392 121.223 -0.158 0.000 2.042 99 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 99 L C 2.572 179.302 176.870 -0.234 0.000 1.076 99 L CA 1.159 55.858 54.840 -0.236 0.000 0.749 99 L CB -0.591 41.428 42.059 -0.066 0.000 0.893 99 L HN 0.335 nan 8.230 nan 0.000 0.432 100 A N 0.023 122.746 122.820 -0.161 0.000 1.883 100 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 100 A C 2.099 179.615 177.584 -0.112 0.000 1.186 100 A CA 2.093 54.080 52.037 -0.083 0.000 0.624 100 A CB -0.775 18.028 19.000 -0.329 0.000 0.822 100 A HN 0.479 nan 8.150 nan 0.000 0.444 101 N N 0.397 118.977 118.700 -0.201 0.000 2.094 101 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 101 N C 1.621 177.013 175.510 -0.198 0.000 1.023 101 N CA 1.987 54.935 53.050 -0.169 0.000 0.857 101 N CB -0.516 37.870 38.487 -0.168 0.000 1.013 101 N HN 0.216 nan 8.380 nan 0.000 0.426 102 V N 0.198 119.912 119.914 -0.334 0.000 2.295 102 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 102 V C 1.897 177.793 176.094 -0.329 0.000 1.049 102 V CA 1.469 63.483 62.300 -0.477 0.000 1.024 102 V CB -0.860 30.389 31.823 -0.957 0.000 0.648 102 V HN 0.247 nan 8.190 nan 0.000 0.447 103 Y N 0.794 120.980 120.300 -0.190 0.000 2.224 103 Y HA -0.166 4.383 4.550 -0.000 0.000 0.289 103 Y C 2.528 178.372 175.900 -0.093 0.000 1.146 103 Y CA 0.932 58.970 58.100 -0.104 0.000 1.182 103 Y CB -1.206 37.234 38.460 -0.032 0.000 0.983 103 Y HN 0.186 nan 8.280 nan 0.000 0.524 104 A N 0.009 122.861 122.820 0.053 0.000 1.865 104 A HA -0.284 4.035 4.320 -0.000 0.000 0.217 104 A C 2.144 179.706 177.584 -0.036 0.000 1.191 104 A CA 2.072 54.104 52.037 -0.009 0.000 0.623 104 A CB -0.836 18.140 19.000 -0.040 0.000 0.826 104 A HN 0.542 nan 8.150 nan 0.000 0.444 105 Q N -1.120 118.640 119.800 -0.065 0.000 2.224 105 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 105 Q C 2.069 178.034 176.000 -0.058 0.000 0.970 105 Q CA 1.666 57.428 55.803 -0.067 0.000 0.865 105 Q CB -0.281 28.404 28.738 -0.089 0.000 0.922 105 Q HN 0.720 nan 8.270 nan 0.000 0.445 106 T N 1.112 115.631 114.554 -0.058 0.000 2.770 106 T HA -0.018 4.332 4.350 -0.000 0.000 0.258 106 T C 1.903 176.566 174.700 -0.062 0.000 1.039 106 T CA 0.565 62.629 62.100 -0.060 0.000 1.143 106 T CB -0.137 68.705 68.868 -0.043 0.000 0.866 106 T HN 0.151 nan 8.240 nan 0.000 0.428 107 L N 0.864 122.071 121.223 -0.027 0.000 2.083 107 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 107 L C 2.963 179.847 176.870 0.024 0.000 1.083 107 L CA 1.321 56.150 54.840 -0.019 0.000 0.752 107 L CB -0.981 41.090 42.059 0.020 0.000 0.899 107 L HN 0.378 nan 8.230 nan 0.000 0.433 108 G N -0.868 107.931 108.800 -0.001 0.000 2.446 108 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 108 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 108 G C 1.574 176.516 174.900 0.069 0.000 1.168 108 G CA 1.342 46.453 45.100 0.019 0.000 0.771 108 G HN 0.258 nan 8.290 nan 0.000 0.551 109 T N 1.271 115.836 114.554 0.019 0.000 2.674 109 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 109 T C 2.404 177.117 174.700 0.022 0.000 1.039 109 T CA 1.119 63.227 62.100 0.013 0.000 1.150 109 T CB -0.207 68.649 68.868 -0.021 0.000 0.864 109 T HN 0.242 nan 8.240 nan 0.000 0.427 110 I N 0.268 120.831 120.570 -0.012 0.000 2.163 110 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 110 I C 2.119 178.279 176.117 0.072 0.000 1.085 110 I CA 1.502 62.785 61.300 -0.028 0.000 1.347 110 I CB -0.427 37.458 38.000 -0.192 0.000 1.044 110 I HN 0.170 nan 8.210 nan 0.000 0.408 111 F N 1.215 121.168 119.950 0.004 0.000 2.250 111 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 111 F C 2.391 178.216 175.800 0.040 0.000 1.077 111 F CA 1.836 59.869 58.000 0.056 0.000 1.348 111 F CB -0.243 38.792 39.000 0.058 0.000 1.040 111 F HN -0.046 nan 8.300 nan 0.000 0.509 112 T N -0.850 113.765 114.554 0.101 0.000 2.925 112 T HA -0.022 4.328 4.350 -0.000 0.000 0.245 112 T C 1.565 176.250 174.700 -0.026 0.000 1.025 112 T CA 1.298 63.418 62.100 0.033 0.000 1.149 112 T CB 0.016 68.934 68.868 0.083 0.000 0.866 112 T HN 0.271 nan 8.240 nan 0.000 0.437 113 E N 0.034 120.229 120.200 -0.008 0.000 2.473 113 E HA 0.194 4.544 4.350 -0.000 0.000 0.204 113 E C 0.735 177.327 176.600 -0.013 0.000 0.994 113 E CA -0.058 56.335 56.400 -0.011 0.000 0.945 113 E CB 0.667 30.366 29.700 -0.002 0.000 0.990 113 E HN 0.437 nan 8.360 nan 0.000 0.493 114 Q N -0.214 119.580 119.800 -0.010 0.000 2.237 114 Q HA 0.383 4.723 4.340 -0.000 0.000 0.219 114 Q C 0.923 176.920 176.000 -0.005 0.000 0.999 114 Q CA -0.084 55.723 55.803 0.007 0.000 0.959 114 Q CB 1.240 30.001 28.738 0.039 0.000 1.173 114 Q HN 0.091 nan 8.270 nan 0.000 0.527 115 A N 0.937 123.764 122.820 0.012 0.000 1.897 115 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 115 A C 0.678 178.259 177.584 -0.006 0.000 1.181 115 A CA 1.285 53.322 52.037 -0.001 0.000 0.620 115 A CB 0.191 19.196 19.000 0.008 0.000 0.821 115 A HN 0.479 nan 8.150 nan 0.000 0.443 116 K N 0.367 120.785 120.400 0.030 0.000 2.397 116 K HA 0.390 4.710 4.320 -0.000 0.000 0.253 116 K C -3.097 173.570 176.600 0.112 0.000 0.932 116 K CA -2.487 53.823 56.287 0.038 0.000 0.795 116 K CB 1.999 34.523 32.500 0.040 0.000 1.159 116 K HN 0.022 nan 8.250 nan 0.000 0.424 117 P HA -0.037 nan 4.420 nan 0.000 0.269 117 P C -0.840 176.681 177.300 0.369 0.000 1.209 117 P CA -0.088 63.160 63.100 0.247 0.000 0.776 117 P CB 0.312 32.178 31.700 0.277 0.000 0.876 118 Y N 0.913 121.318 120.300 0.176 0.000 2.465 118 Y HA 0.024 4.574 4.550 -0.000 0.000 0.331 118 Y C 1.351 177.338 175.900 0.144 0.000 1.102 118 Y CA -0.038 58.146 58.100 0.140 0.000 1.358 118 Y CB -0.057 38.488 38.460 0.142 0.000 1.213 118 Y HN 0.383 nan 8.280 nan 0.000 0.525 119 E N 3.508 123.798 120.200 0.150 0.000 1.979 119 E HA 0.336 4.685 4.350 -0.000 0.000 0.285 119 E C -0.609 176.068 176.600 0.128 0.000 1.188 119 E CA -0.331 56.121 56.400 0.087 0.000 1.214 119 E CB -0.081 29.631 29.700 0.020 0.000 1.210 119 E HN 0.381 nan 8.360 nan 0.000 0.477 120 V N -1.417 118.613 119.914 0.192 0.000 3.160 120 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 120 V C -0.886 175.280 176.094 0.120 0.000 1.181 120 V CA -1.146 61.255 62.300 0.169 0.000 1.047 120 V CB 2.441 34.413 31.823 0.247 0.000 1.068 120 V HN 0.295 nan 8.190 nan 0.000 0.441 121 E N 1.067 121.274 120.200 0.013 0.000 2.294 121 E HA 0.642 4.992 4.350 -0.000 0.000 0.272 121 E C -2.065 174.441 176.600 -0.157 0.000 0.896 121 E CA -0.560 55.823 56.400 -0.028 0.000 0.802 121 E CB 1.805 31.499 29.700 -0.010 0.000 1.267 121 E HN 0.737 nan 8.360 nan 0.000 0.406 122 L N 2.983 124.100 121.223 -0.177 0.000 2.344 122 L HA 0.580 4.919 4.340 -0.000 0.000 0.272 122 L C -0.733 175.994 176.870 -0.239 0.000 1.035 122 L CA -0.830 53.808 54.840 -0.337 0.000 0.807 122 L CB 1.691 43.528 42.059 -0.370 0.000 1.237 122 L HN 0.719 nan 8.230 nan 0.000 0.442 123 C N 3.064 122.181 119.300 -0.305 0.000 2.397 123 C HA 0.794 5.254 4.460 -0.000 0.000 0.325 123 C C -0.719 174.275 174.990 0.006 0.000 1.201 123 C CA -0.547 58.425 59.018 -0.076 0.000 1.377 123 C CB 0.721 28.472 27.740 0.018 0.000 2.038 123 C HN 0.506 nan 8.230 nan 0.000 0.457 124 V N 5.973 125.989 119.914 0.169 0.000 2.370 124 V HA 0.759 4.879 4.120 -0.000 0.000 0.283 124 V C 0.563 176.874 176.094 0.361 0.000 1.023 124 V CA -0.040 62.432 62.300 0.286 0.000 0.857 124 V CB 1.278 33.270 31.823 0.282 0.000 0.985 124 V HN 1.122 nan 8.190 nan 0.000 0.443 125 A N 4.333 127.386 122.820 0.389 0.000 2.342 125 A HA 0.812 5.132 4.320 -0.000 0.000 0.323 125 A C -0.470 177.282 177.584 0.280 0.000 1.125 125 A CA -0.582 51.645 52.037 0.317 0.000 0.785 125 A CB 1.256 20.436 19.000 0.300 0.000 1.221 125 A HN 0.827 nan 8.150 nan 0.000 0.463 126 E N 1.697 122.022 120.200 0.209 0.000 2.227 126 E HA 0.674 5.024 4.350 -0.000 0.000 0.268 126 E C -1.681 174.965 176.600 0.076 0.000 0.907 126 E CA -0.536 55.958 56.400 0.157 0.000 0.786 126 E CB 2.057 31.859 29.700 0.169 0.000 1.191 126 E HN 0.463 nan 8.360 nan 0.000 0.411 127 V N 1.834 121.773 119.914 0.041 0.000 3.074 127 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 127 V C -0.533 175.543 176.094 -0.030 0.000 1.117 127 V CA -0.401 61.896 62.300 -0.005 0.000 1.014 127 V CB 1.932 33.751 31.823 -0.007 0.000 1.057 127 V HN 0.929 nan 8.190 nan 0.000 0.438 128 A N 1.730 124.539 122.820 -0.018 0.000 2.386 128 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 128 A C -0.188 177.395 177.584 -0.002 0.000 1.082 128 A CA 0.088 52.131 52.037 0.010 0.000 0.789 128 A CB -0.257 18.759 19.000 0.027 0.000 1.025 128 A HN 0.970 nan 8.150 nan 0.000 0.490 129 H N -0.320 118.797 119.070 0.078 0.000 2.757 129 H HA 0.128 4.684 4.556 -0.000 0.000 0.370 129 H C 0.887 176.287 175.328 0.120 0.000 1.172 129 H CA 1.322 57.437 56.048 0.112 0.000 1.426 129 H CB 0.127 29.955 29.762 0.110 0.000 1.438 129 H HN 0.763 nan 8.280 nan 0.000 0.612 130 Y N 1.705 122.107 120.300 0.169 0.000 2.002 130 Y HA -0.331 4.219 4.550 -0.000 0.000 0.268 130 Y C 2.396 178.347 175.900 0.085 0.000 1.177 130 Y CA 2.380 60.541 58.100 0.101 0.000 1.111 130 Y CB -0.846 37.668 38.460 0.090 0.000 0.952 130 Y HN 0.759 nan 8.280 nan 0.000 0.491 131 G N 0.480 109.355 108.800 0.125 0.000 2.459 131 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.217 131 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.217 131 G C 0.664 175.532 174.900 -0.053 0.000 1.183 131 G CA 0.948 46.047 45.100 -0.003 0.000 0.776 131 G HN 0.633 nan 8.290 nan 0.000 0.552 132 E N 0.346 120.558 120.200 0.021 0.000 2.405 132 E HA 0.381 4.731 4.350 -0.000 0.000 0.253 132 E C -0.757 175.842 176.600 -0.003 0.000 1.257 132 E CA -0.220 56.191 56.400 0.019 0.000 0.960 132 E CB 0.303 30.036 29.700 0.056 0.000 1.077 132 E HN 0.172 nan 8.360 nan 0.000 0.512 133 T N -1.208 113.348 114.554 0.004 0.000 2.841 133 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 133 T C -0.446 174.260 174.700 0.010 0.000 1.000 133 T CA -1.012 61.087 62.100 -0.002 0.000 0.977 133 T CB 1.750 70.614 68.868 -0.008 0.000 0.979 133 T HN 0.595 nan 8.240 nan 0.000 0.446 134 K N 1.329 121.733 120.400 0.007 0.000 2.587 134 K HA 0.409 4.729 4.320 -0.000 0.000 0.276 134 K C -1.486 175.110 176.600 -0.006 0.000 0.956 134 K CA -0.846 55.447 56.287 0.009 0.000 0.857 134 K CB 2.328 34.846 32.500 0.030 0.000 1.431 134 K HN 0.587 nan 8.250 nan 0.000 0.420 135 R N 2.985 123.476 120.500 -0.014 0.000 2.216 135 R HA 0.282 4.622 4.340 -0.000 0.000 0.332 135 R C -2.239 174.032 176.300 -0.048 0.000 1.056 135 R CA -1.688 54.392 56.100 -0.033 0.000 0.901 135 R CB 0.662 30.936 30.300 -0.044 0.000 1.039 135 R HN 0.363 nan 8.270 nan 0.000 0.456 136 P HA -0.139 nan 4.420 nan 0.000 0.261 136 P C -1.115 176.128 177.300 -0.095 0.000 1.165 136 P CA 0.783 63.843 63.100 -0.067 0.000 0.759 136 P CB 0.451 32.090 31.700 -0.103 0.000 0.772 137 E N 2.449 122.609 120.200 -0.067 0.000 2.166 137 E HA 0.455 4.804 4.350 -0.000 0.000 0.275 137 E C -0.706 175.780 176.600 -0.190 0.000 0.941 137 E CA -0.774 55.528 56.400 -0.164 0.000 0.784 137 E CB 1.035 30.687 29.700 -0.080 0.000 1.115 137 E HN 0.232 nan 8.360 nan 0.000 0.399 138 L N 2.837 123.834 121.223 -0.377 0.000 2.346 138 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 138 L C -1.078 175.507 176.870 -0.475 0.000 1.007 138 L CA -0.610 54.078 54.840 -0.253 0.000 0.818 138 L CB 0.700 42.647 42.059 -0.186 0.000 1.284 138 L HN 0.477 nan 8.230 nan 0.000 0.424 139 Y N 0.905 121.197 120.300 -0.013 0.000 2.442 139 Y HA 0.638 5.188 4.550 -0.000 0.000 0.344 139 Y C -0.238 175.644 175.900 -0.030 0.000 0.976 139 Y CA -0.798 57.290 58.100 -0.021 0.000 1.040 139 Y CB 2.046 40.511 38.460 0.009 0.000 1.228 139 Y HN 0.434 nan 8.280 nan 0.000 0.451 140 R N 3.183 123.735 120.500 0.086 0.000 2.393 140 R HA 0.708 5.048 4.340 -0.000 0.000 0.315 140 R C -1.953 174.355 176.300 0.014 0.000 0.952 140 R CA -0.686 55.424 56.100 0.016 0.000 0.842 140 R CB 0.631 30.912 30.300 -0.031 0.000 1.163 140 R HN 0.700 nan 8.270 nan 0.000 0.450 141 I N 3.670 124.234 120.570 -0.010 0.000 2.362 141 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 141 I C 0.465 176.559 176.117 -0.040 0.000 0.994 141 I CA -0.343 60.944 61.300 -0.021 0.000 1.158 141 I CB 1.967 39.966 38.000 -0.002 0.000 1.315 141 I HN 0.606 nan 8.210 nan 0.000 0.451 142 T N 2.119 116.628 114.554 -0.076 0.000 2.928 142 T HA 0.312 4.662 4.350 -0.000 0.000 0.284 142 T C 1.318 175.935 174.700 -0.139 0.000 1.008 142 T CA -0.451 61.597 62.100 -0.086 0.000 1.057 142 T CB 0.730 69.481 68.868 -0.196 0.000 1.018 142 T HN 0.599 nan 8.240 nan 0.000 0.493 143 Y N 1.452 121.731 120.300 -0.035 0.000 2.219 143 Y HA -0.236 4.314 4.550 -0.000 0.000 0.283 143 Y C 1.836 177.631 175.900 -0.176 0.000 1.191 143 Y CA 1.842 59.944 58.100 0.003 0.000 1.199 143 Y CB -1.170 37.348 38.460 0.097 0.000 0.972 143 Y HN 0.720 nan 8.280 nan 0.000 0.527 144 D N 0.166 119.871 120.400 -1.158 0.000 2.371 144 D HA 0.010 4.650 4.640 -0.000 0.000 0.221 144 D C 1.794 177.747 176.300 -0.577 0.000 0.986 144 D CA 1.056 54.329 54.000 -1.211 0.000 0.899 144 D CB -0.448 39.614 40.800 -1.230 0.000 0.902 144 D HN 0.690 nan 8.370 nan 0.000 0.530 145 G N -0.272 108.325 108.800 -0.339 0.000 2.141 145 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.231 145 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.231 145 G C 0.156 174.955 174.900 -0.168 0.000 0.984 145 G CA 0.199 45.194 45.100 -0.174 0.000 0.660 145 G HN 0.422 nan 8.290 nan 0.000 0.525 146 S N -0.174 115.389 115.700 -0.228 0.000 2.565 146 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 146 S C 0.208 174.745 174.600 -0.104 0.000 1.326 146 S CA -0.003 58.093 58.200 -0.174 0.000 1.045 146 S CB 1.441 64.511 63.200 -0.217 0.000 0.918 146 S HN 0.732 nan 8.310 nan 0.000 0.505 147 I N 2.514 123.046 120.570 -0.063 0.000 2.439 147 I HA 0.657 4.827 4.170 -0.000 0.000 0.285 147 I C -0.543 175.577 176.117 0.006 0.000 1.021 147 I CA -0.588 60.705 61.300 -0.012 0.000 1.091 147 I CB 0.950 38.954 38.000 0.008 0.000 1.242 147 I HN 0.689 nan 8.210 nan 0.000 0.439 148 A N 5.804 128.630 122.820 0.011 0.000 2.337 148 A HA 0.645 4.965 4.320 -0.000 0.000 0.331 148 A C -1.181 176.398 177.584 -0.008 0.000 1.137 148 A CA -0.551 51.476 52.037 -0.017 0.000 0.807 148 A CB 1.107 20.073 19.000 -0.057 0.000 1.250 148 A HN 0.720 nan 8.150 nan 0.000 0.468 149 D N 1.943 122.292 120.400 -0.086 0.000 2.420 149 D HA 0.221 4.861 4.640 -0.000 0.000 0.255 149 D C -0.649 175.480 176.300 -0.285 0.000 1.185 149 D CA -0.227 53.617 54.000 -0.261 0.000 0.904 149 D CB 0.526 41.085 40.800 -0.403 0.000 1.102 149 D HN 0.531 nan 8.370 nan 0.000 0.534 150 E N 2.089 122.114 120.200 -0.292 0.000 2.374 150 E HA 0.201 4.551 4.350 -0.000 0.000 0.260 150 E C -1.702 174.687 176.600 -0.353 0.000 1.101 150 E CA -1.600 54.612 56.400 -0.313 0.000 0.907 150 E CB 1.300 30.784 29.700 -0.360 0.000 1.014 150 E HN 0.302 nan 8.360 nan 0.000 0.427 151 P HA 0.132 nan 4.420 nan 0.000 0.251 151 P C 0.288 177.260 177.300 -0.547 0.000 1.198 151 P CA 0.756 63.575 63.100 -0.467 0.000 0.847 151 P CB 0.508 31.880 31.700 -0.547 0.000 1.082 152 H N -1.261 117.670 119.070 -0.230 0.000 2.373 152 H HA 0.343 4.899 4.556 -0.000 0.000 0.290 152 H C 0.396 175.594 175.328 -0.217 0.000 0.989 152 H CA 0.273 56.215 56.048 -0.177 0.000 1.250 152 H CB 0.244 29.918 29.762 -0.146 0.000 1.477 152 H HN 0.055 nan 8.280 nan 0.000 0.551 153 F N -1.517 118.282 119.950 -0.250 0.000 2.685 153 F HA 0.699 5.226 4.527 -0.000 0.000 0.315 153 F C -1.682 174.017 175.800 -0.169 0.000 1.126 153 F CA -1.444 56.405 58.000 -0.252 0.000 0.950 153 F CB 1.347 40.140 39.000 -0.344 0.000 1.360 153 F HN -0.301 nan 8.300 nan 0.000 0.469 154 V N 1.824 121.770 119.914 0.054 0.000 2.760 154 V HA 0.692 4.812 4.120 -0.000 0.000 0.309 154 V C -1.145 175.002 176.094 0.088 0.000 1.077 154 V CA -0.769 61.530 62.300 -0.002 0.000 0.910 154 V CB 2.017 33.812 31.823 -0.046 0.000 1.008 154 V HN 0.801 nan 8.190 nan 0.000 0.424 155 V N 5.525 125.486 119.914 0.078 0.000 2.588 155 V HA 0.661 4.781 4.120 -0.000 0.000 0.304 155 V C -0.351 175.759 176.094 0.026 0.000 1.042 155 V CA -0.423 61.918 62.300 0.068 0.000 0.877 155 V CB 1.829 33.710 31.823 0.097 0.000 0.996 155 V HN 0.885 nan 8.190 nan 0.000 0.425 156 M N 2.595 122.200 119.600 0.009 0.000 2.501 156 M HA 0.800 5.279 4.480 -0.000 0.000 0.293 156 M C 0.249 176.542 176.300 -0.013 0.000 1.192 156 M CA -0.221 55.072 55.300 -0.012 0.000 0.886 156 M CB 2.454 35.025 32.600 -0.048 0.000 1.710 156 M HN 0.998 nan 8.290 nan 0.000 0.457 157 G N 0.845 109.641 108.800 -0.007 0.000 2.755 157 G HA2 0.296 4.255 3.960 -0.000 0.000 0.686 157 G HA3 0.296 4.255 3.960 -0.000 0.000 0.686 157 G C 0.148 175.052 174.900 0.007 0.000 1.427 157 G CA -0.117 44.981 45.100 -0.003 0.000 0.873 157 G HN 1.657 nan 8.290 nan 0.000 0.580 158 G N -0.508 108.298 108.800 0.010 0.000 2.574 158 G HA2 0.256 4.216 3.960 -0.000 0.000 0.282 158 G HA3 0.256 4.216 3.960 -0.000 0.000 0.282 158 G C 0.815 175.722 174.900 0.012 0.000 1.257 158 G CA 1.478 46.584 45.100 0.012 0.000 0.956 158 G HN 2.880 nan 8.290 nan 0.000 0.560 159 T N -2.295 112.266 114.554 0.012 0.000 2.747 159 T HA 0.551 4.900 4.350 -0.000 0.000 0.301 159 T C 1.537 176.246 174.700 0.015 0.000 0.952 159 T CA 0.850 62.958 62.100 0.013 0.000 0.983 159 T CB 1.011 69.886 68.868 0.011 0.000 0.930 159 T HN 1.669 nan 8.240 nan 0.000 0.494 160 T N 0.924 115.490 114.554 0.020 0.000 2.937 160 T HA -0.008 4.342 4.350 -0.000 0.000 0.260 160 T C 1.490 176.208 174.700 0.030 0.000 1.051 160 T CA 0.442 62.557 62.100 0.026 0.000 1.141 160 T CB -0.294 68.593 68.868 0.031 0.000 0.879 160 T HN 0.507 nan 8.240 nan 0.000 0.459 161 E N 2.523 122.739 120.200 0.026 0.000 2.049 161 E HA -0.025 4.325 4.350 -0.000 0.000 0.198 161 E C -0.431 176.182 176.600 0.020 0.000 1.007 161 E CA 1.618 58.034 56.400 0.027 0.000 0.809 161 E CB -1.478 28.235 29.700 0.022 0.000 0.749 161 E HN 0.460 nan 8.360 nan 0.000 0.450 162 P HA -0.139 nan 4.420 nan 0.000 0.217 162 P C 0.995 178.292 177.300 -0.005 0.000 1.148 162 P CA 1.261 64.363 63.100 0.003 0.000 0.828 162 P CB 0.026 31.728 31.700 0.002 0.000 0.783 163 I N -1.479 119.089 120.570 -0.002 0.000 2.494 163 I HA -0.045 4.125 4.170 -0.000 0.000 0.250 163 I C 2.345 178.443 176.117 -0.032 0.000 1.112 163 I CA 0.876 62.165 61.300 -0.019 0.000 1.438 163 I CB -0.905 37.091 38.000 -0.006 0.000 1.111 163 I HN -0.139 nan 8.210 nan 0.000 0.431 164 A N 1.705 124.541 122.820 0.026 0.000 1.908 164 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 164 A C 2.046 179.655 177.584 0.042 0.000 1.181 164 A CA 2.092 54.189 52.037 0.099 0.000 0.627 164 A CB -0.697 18.393 19.000 0.150 0.000 0.818 164 A HN 0.400 nan 8.150 nan 0.000 0.445 165 N N 0.593 119.306 118.700 0.022 0.000 2.106 165 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 165 N C 1.900 177.389 175.510 -0.035 0.000 1.029 165 N CA 1.693 54.748 53.050 0.008 0.000 0.848 165 N CB -0.805 37.688 38.487 0.010 0.000 1.007 165 N HN 0.449 nan 8.380 nan 0.000 0.423 166 A N 1.314 124.103 122.820 -0.052 0.000 1.927 166 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 166 A C 2.340 179.850 177.584 -0.123 0.000 1.185 166 A CA 1.231 53.226 52.037 -0.070 0.000 0.639 166 A CB -0.834 18.129 19.000 -0.062 0.000 0.820 166 A HN 0.243 nan 8.150 nan 0.000 0.451 167 L N -1.369 119.714 121.223 -0.233 0.000 2.044 167 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 167 L C 2.550 179.221 176.870 -0.332 0.000 1.075 167 L CA 1.561 56.145 54.840 -0.427 0.000 0.747 167 L CB -0.511 40.954 42.059 -0.990 0.000 0.903 167 L HN 0.341 nan 8.230 nan 0.000 0.435 168 K N 0.314 120.587 120.400 -0.212 0.000 2.077 168 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 168 K C 1.967 178.582 176.600 0.025 0.000 1.051 168 K CA 2.446 58.748 56.287 0.024 0.000 0.929 168 K CB -0.157 32.400 32.500 0.095 0.000 0.715 168 K HN 0.554 nan 8.250 nan 0.000 0.451 169 E N -0.234 119.959 120.200 -0.012 0.000 2.140 169 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 169 E C 1.504 178.096 176.600 -0.014 0.000 0.973 169 E CA 1.210 57.606 56.400 -0.006 0.000 0.829 169 E CB 0.030 29.724 29.700 -0.012 0.000 0.781 169 E HN 0.190 nan 8.360 nan 0.000 0.466 170 S N -0.380 115.303 115.700 -0.030 0.000 2.605 170 S HA 0.002 4.471 4.470 -0.000 0.000 0.217 170 S C 0.008 174.602 174.600 -0.008 0.000 0.958 170 S CA -0.718 57.463 58.200 -0.031 0.000 0.919 170 S CB -0.470 62.704 63.200 -0.043 0.000 0.780 170 S HN 0.374 nan 8.310 nan 0.000 0.507 171 Y N 2.840 123.058 120.300 -0.137 0.000 2.425 171 Y HA 0.593 5.142 4.550 -0.000 0.000 0.347 171 Y C -0.072 175.777 175.900 -0.086 0.000 0.976 171 Y CA -1.573 56.447 58.100 -0.135 0.000 1.190 171 Y CB 0.201 38.549 38.460 -0.187 0.000 1.136 171 Y HN 0.282 nan 8.280 nan 0.000 0.517 172 A N 6.664 129.122 122.820 -0.602 0.000 2.249 172 A HA 0.379 4.699 4.320 -0.000 0.000 0.314 172 A C -0.374 176.695 177.584 -0.859 0.000 1.290 172 A CA -0.816 50.870 52.037 -0.585 0.000 0.893 172 A CB -0.038 18.795 19.000 -0.279 0.000 1.165 172 A HN 0.837 nan 8.150 nan 0.000 0.530 173 E N 2.237 121.972 120.200 -0.776 0.000 2.338 173 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 173 E C -0.277 176.240 176.600 -0.138 0.000 1.029 173 E CA -0.189 55.967 56.400 -0.406 0.000 0.872 173 E CB 0.079 29.749 29.700 -0.050 0.000 1.015 173 E HN 0.640 nan 8.360 nan 0.000 0.417 174 N N 0.628 119.322 118.700 -0.010 0.000 2.869 174 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 174 N C -0.834 174.682 175.510 0.011 0.000 1.104 174 N CA 0.697 53.766 53.050 0.031 0.000 0.760 174 N CB -1.358 37.137 38.487 0.013 0.000 1.108 174 N HN 0.750 nan 8.380 nan 0.000 0.555 175 A N 0.192 123.008 122.820 -0.006 0.000 2.448 175 A HA 0.490 4.810 4.320 -0.000 0.000 0.239 175 A C 1.097 178.667 177.584 -0.024 0.000 1.080 175 A CA 0.483 52.501 52.037 -0.033 0.000 0.779 175 A CB 0.228 19.200 19.000 -0.046 0.000 1.026 175 A HN 0.670 nan 8.150 nan 0.000 0.499 176 S N 0.542 116.197 115.700 -0.075 0.000 2.617 176 S HA 0.210 4.680 4.470 -0.000 0.000 0.259 176 S C 1.135 175.571 174.600 -0.273 0.000 1.301 176 S CA 0.187 58.312 58.200 -0.124 0.000 0.984 176 S CB 0.335 63.477 63.200 -0.096 0.000 0.954 176 S HN 1.212 nan 8.310 nan 0.000 0.572 177 L N 1.488 122.471 121.223 -0.400 0.000 1.970 177 L HA -0.013 4.327 4.340 -0.000 0.000 0.212 177 L C 2.893 179.574 176.870 -0.316 0.000 1.071 177 L CA 2.813 57.293 54.840 -0.600 0.000 0.751 177 L CB -1.653 40.120 42.059 -0.475 0.000 0.889 177 L HN 1.061 nan 8.230 nan 0.000 0.432 178 T N -1.532 112.906 114.554 -0.193 0.000 2.849 178 T HA -0.182 4.167 4.350 -0.000 0.000 0.270 178 T C 1.562 176.203 174.700 -0.099 0.000 1.066 178 T CA 1.715 63.744 62.100 -0.119 0.000 1.130 178 T CB -0.390 68.428 68.868 -0.084 0.000 0.864 178 T HN 0.472 nan 8.240 nan 0.000 0.481 179 D N 0.971 121.307 120.400 -0.108 0.000 2.085 179 D HA 0.070 4.710 4.640 -0.000 0.000 0.199 179 D C 2.501 178.761 176.300 -0.066 0.000 0.981 179 D CA 1.452 55.404 54.000 -0.080 0.000 0.834 179 D CB -0.861 39.892 40.800 -0.078 0.000 0.992 179 D HN 0.505 nan 8.370 nan 0.000 0.457 180 A N 0.926 123.700 122.820 -0.076 0.000 1.986 180 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 180 A C 2.156 179.734 177.584 -0.011 0.000 1.171 180 A CA 1.181 53.211 52.037 -0.012 0.000 0.640 180 A CB -0.732 18.289 19.000 0.035 0.000 0.811 180 A HN 0.245 nan 8.150 nan 0.000 0.451 181 L N -0.118 121.073 121.223 -0.053 0.000 2.046 181 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 181 L C 2.459 179.317 176.870 -0.021 0.000 1.077 181 L CA 1.921 56.742 54.840 -0.032 0.000 0.747 181 L CB -0.575 41.453 42.059 -0.051 0.000 0.896 181 L HN 0.362 nan 8.230 nan 0.000 0.432 182 R N -0.348 120.134 120.500 -0.030 0.000 2.070 182 R HA -0.109 4.230 4.340 -0.000 0.000 0.233 182 R C 2.293 178.580 176.300 -0.022 0.000 1.137 182 R CA 1.917 58.002 56.100 -0.025 0.000 0.945 182 R CB -0.702 29.579 30.300 -0.030 0.000 0.845 182 R HN 0.399 nan 8.270 nan 0.000 0.430 183 I N 1.117 121.675 120.570 -0.021 0.000 2.185 183 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 183 I C 2.694 178.795 176.117 -0.027 0.000 1.088 183 I CA 1.606 62.894 61.300 -0.020 0.000 1.347 183 I CB -0.584 37.416 38.000 0.001 0.000 1.041 183 I HN 0.223 nan 8.210 nan 0.000 0.415 184 A N 0.506 123.318 122.820 -0.014 0.000 1.855 184 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 184 A C 2.421 179.996 177.584 -0.014 0.000 1.191 184 A CA 1.583 53.610 52.037 -0.016 0.000 0.613 184 A CB -0.994 18.012 19.000 0.009 0.000 0.829 184 A HN 0.213 nan 8.150 nan 0.000 0.442 185 V N 0.162 120.072 119.914 -0.007 0.000 2.469 185 V HA -0.268 3.851 4.120 -0.000 0.000 0.251 185 V C 2.988 179.075 176.094 -0.012 0.000 1.064 185 V CA 1.883 64.180 62.300 -0.005 0.000 1.066 185 V CB -1.314 30.507 31.823 -0.003 0.000 0.667 185 V HN 0.629 nan 8.190 nan 0.000 0.461 186 A N 0.310 123.118 122.820 -0.019 0.000 1.845 186 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 186 A C 2.464 180.030 177.584 -0.028 0.000 1.195 186 A CA 2.096 54.119 52.037 -0.023 0.000 0.616 186 A CB -1.050 17.933 19.000 -0.028 0.000 0.832 186 A HN 0.585 nan 8.150 nan 0.000 0.443 187 A N -0.701 122.094 122.820 -0.042 0.000 2.024 187 A HA -0.064 4.255 4.320 -0.000 0.000 0.220 187 A C 2.125 179.688 177.584 -0.035 0.000 1.164 187 A CA 1.508 53.513 52.037 -0.054 0.000 0.643 187 A CB -0.568 18.373 19.000 -0.097 0.000 0.806 187 A HN 0.497 nan 8.150 nan 0.000 0.451 188 L N -1.179 120.031 121.223 -0.022 0.000 2.217 188 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 188 L C 2.759 179.625 176.870 -0.006 0.000 1.107 188 L CA 0.740 55.575 54.840 -0.009 0.000 0.783 188 L CB -0.411 41.649 42.059 0.001 0.000 0.919 188 L HN 0.432 nan 8.230 nan 0.000 0.442 189 R N 0.413 120.907 120.500 -0.009 0.000 2.096 189 R HA -0.122 4.217 4.340 -0.000 0.000 0.240 189 R C 1.367 177.663 176.300 -0.006 0.000 1.139 189 R CA 0.924 57.021 56.100 -0.006 0.000 0.952 189 R CB -0.701 29.594 30.300 -0.009 0.000 0.854 189 R HN 0.305 nan 8.270 nan 0.000 0.436 206 A N 0.326 123.153 122.820 0.012 0.000 2.470 206 A HA 0.636 4.956 4.320 -0.000 0.000 0.251 206 A C 1.403 178.997 177.584 0.016 0.000 1.245 206 A CA 0.903 52.949 52.037 0.014 0.000 0.932 206 A CB 0.178 19.185 19.000 0.011 0.000 1.037 206 A HN 0.598 nan 8.150 nan 0.000 0.522 207 S N 0.182 115.892 115.700 0.016 0.000 2.583 207 S HA 0.432 4.902 4.470 -0.000 0.000 0.239 207 S C -0.032 174.583 174.600 0.025 0.000 0.966 207 S CA -0.057 58.154 58.200 0.018 0.000 0.973 207 S CB -0.308 62.901 63.200 0.014 0.000 0.794 207 S HN 0.439 nan 8.310 nan 0.000 0.463 208 L N 1.506 122.747 121.223 0.029 0.000 2.365 208 L HA 0.526 4.865 4.340 -0.000 0.000 0.273 208 L C -0.248 176.651 176.870 0.049 0.000 1.000 208 L CA -0.433 54.429 54.840 0.038 0.000 0.819 208 L CB 2.295 44.373 42.059 0.033 0.000 1.284 208 L HN 0.096 nan 8.230 nan 0.000 0.418 209 E N 2.335 122.574 120.200 0.064 0.000 2.129 209 E HA 0.539 4.889 4.350 -0.000 0.000 0.268 209 E C -1.633 175.024 176.600 0.094 0.000 0.900 209 E CA -0.502 55.948 56.400 0.082 0.000 0.755 209 E CB 1.870 31.629 29.700 0.098 0.000 1.117 209 E HN 0.275 nan 8.360 nan 0.000 0.410 210 V N 2.437 122.402 119.914 0.085 0.000 2.735 210 V HA 0.904 5.023 4.120 -0.000 0.000 0.310 210 V C -0.551 175.586 176.094 0.073 0.000 1.061 210 V CA -0.573 61.782 62.300 0.092 0.000 0.913 210 V CB 1.661 33.521 31.823 0.062 0.000 1.005 210 V HN 0.810 nan 8.190 nan 0.000 0.428 211 A N 3.026 125.902 122.820 0.094 0.000 2.605 211 A HA 0.904 5.224 4.320 -0.000 0.000 0.294 211 A C -1.172 176.452 177.584 0.067 0.000 1.062 211 A CA -0.332 51.678 52.037 -0.045 0.000 0.682 211 A CB 1.915 20.771 19.000 -0.240 0.000 1.278 211 A HN 1.657 nan 8.150 nan 0.000 0.410 212 V N -1.289 118.591 119.914 -0.057 0.000 3.001 212 V HA 0.867 4.987 4.120 -0.000 0.000 0.314 212 V C -0.883 175.231 176.094 0.034 0.000 1.099 212 V CA -0.867 61.486 62.300 0.088 0.000 0.989 212 V CB 1.797 33.727 31.823 0.179 0.000 1.040 212 V HN 0.971 nan 8.190 nan 0.000 0.434 213 L N 2.590 123.877 121.223 0.107 0.000 2.417 213 L HA 0.517 4.856 4.340 -0.000 0.000 0.258 213 L C -0.152 176.749 176.870 0.051 0.000 1.088 213 L CA 0.124 55.044 54.840 0.132 0.000 0.975 213 L CB 0.012 42.176 42.059 0.175 0.000 1.341 213 L HN 0.909 nan 8.230 nan 0.000 0.431 214 D N 2.412 122.860 120.400 0.081 0.000 2.342 214 D HA 0.133 4.773 4.640 -0.000 0.000 0.260 214 D C 1.096 177.447 176.300 0.086 0.000 1.278 214 D CA 0.383 54.441 54.000 0.098 0.000 0.910 214 D CB 1.441 42.307 40.800 0.111 0.000 1.079 214 D HN 0.521 nan 8.370 nan 0.000 0.496 215 A N 4.009 126.861 122.820 0.053 0.000 2.239 215 A HA -0.068 4.251 4.320 -0.000 0.000 0.209 215 A C 1.679 179.309 177.584 0.077 0.000 1.171 215 A CA 0.382 52.447 52.037 0.047 0.000 0.768 215 A CB -0.439 18.558 19.000 -0.005 0.000 0.790 215 A HN 0.679 nan 8.150 nan 0.000 0.478 216 N N -0.814 117.954 118.700 0.112 0.000 2.236 216 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 216 N C 0.328 176.016 175.510 0.297 0.000 1.114 216 N CA -0.181 52.960 53.050 0.151 0.000 0.859 216 N CB 0.215 38.769 38.487 0.111 0.000 0.982 216 N HN 0.173 nan 8.380 nan 0.000 0.493 217 R N 0.689 121.331 120.500 0.236 0.000 2.539 217 R HA 0.137 4.476 4.340 -0.000 0.000 0.275 217 R C -1.712 174.722 176.300 0.224 0.000 1.077 217 R CA -1.417 54.797 56.100 0.190 0.000 1.097 217 R CB 0.435 30.809 30.300 0.123 0.000 1.018 217 R HN 0.100 nan 8.270 nan 0.000 0.483 218 P HA -0.069 nan 4.420 nan 0.000 0.216 218 P C 0.877 178.170 177.300 -0.012 0.000 1.153 218 P CA 1.357 64.330 63.100 -0.212 0.000 0.848 218 P CB 0.378 31.897 31.700 -0.302 0.000 0.787 219 R N -2.012 118.501 120.500 0.022 0.000 3.007 219 R HA 0.218 4.558 4.340 -0.000 0.000 0.162 219 R C 0.282 176.615 176.300 0.055 0.000 1.083 219 R CA -0.169 55.960 56.100 0.048 0.000 1.093 219 R CB 0.509 30.817 30.300 0.013 0.000 1.305 219 R HN -0.141 nan 8.270 nan 0.000 0.511 220 R N 1.130 121.657 120.500 0.045 0.000 2.242 220 R HA 0.251 4.591 4.340 -0.000 0.000 0.334 220 R C 0.285 176.653 176.300 0.112 0.000 1.071 220 R CA 0.284 56.425 56.100 0.068 0.000 0.922 220 R CB 1.617 31.952 30.300 0.059 0.000 1.023 220 R HN 0.396 nan 8.270 nan 0.000 0.458 221 A N 4.742 127.645 122.820 0.139 0.000 2.016 221 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 221 A C 0.624 178.324 177.584 0.193 0.000 1.162 221 A CA 0.265 52.393 52.037 0.152 0.000 0.662 221 A CB -0.001 19.080 19.000 0.135 0.000 0.812 221 A HN 0.634 nan 8.150 nan 0.000 0.450 222 F N 1.112 121.117 119.950 0.092 0.000 2.529 222 F HA 0.404 4.931 4.527 -0.000 0.000 0.365 222 F C 0.768 176.626 175.800 0.096 0.000 1.102 222 F CA 0.340 58.406 58.000 0.109 0.000 1.271 222 F CB 0.360 39.413 39.000 0.089 0.000 1.120 222 F HN 0.136 nan 8.300 nan 0.000 0.579 223 R N 6.091 126.326 120.500 -0.441 0.000 2.515 223 R HA 0.308 4.648 4.340 -0.000 0.000 0.278 223 R C -1.304 174.770 176.300 -0.377 0.000 1.107 223 R CA -0.808 55.155 56.100 -0.229 0.000 0.945 223 R CB 1.389 31.649 30.300 -0.066 0.000 1.219 223 R HN 0.775 nan 8.270 nan 0.000 0.434 224 R N 4.160 124.547 120.500 -0.189 0.000 2.297 224 R HA 0.466 4.806 4.340 -0.000 0.000 0.308 224 R C -0.135 176.146 176.300 -0.032 0.000 1.029 224 R CA -0.375 55.663 56.100 -0.104 0.000 0.929 224 R CB 1.162 31.489 30.300 0.045 0.000 1.046 224 R HN 0.430 nan 8.270 nan 0.000 0.461 225 I N 1.680 122.239 120.570 -0.018 0.000 2.378 225 I HA 0.309 4.478 4.170 -0.000 0.000 0.291 225 I C 0.225 176.353 176.117 0.017 0.000 0.992 225 I CA -0.252 61.049 61.300 0.001 0.000 1.154 225 I CB 2.055 40.055 38.000 -0.001 0.000 1.315 225 I HN 0.555 nan 8.210 nan 0.000 0.448 226 T N 3.118 117.684 114.554 0.018 0.000 2.769 226 T HA 0.631 4.981 4.350 -0.000 0.000 0.306 226 T C 0.158 174.868 174.700 0.017 0.000 1.400 226 T CA 0.566 62.680 62.100 0.023 0.000 1.007 226 T CB 1.440 70.327 68.868 0.031 0.000 1.392 226 T HN 1.052 nan 8.240 nan 0.000 0.500 227 G N 2.274 111.084 108.800 0.017 0.000 2.591 227 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.298 227 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.298 227 G C 1.405 176.311 174.900 0.009 0.000 1.195 227 G CA 1.646 46.754 45.100 0.013 0.000 0.989 227 G HN 1.961 nan 8.290 nan 0.000 0.551 228 S N 0.418 116.122 115.700 0.008 0.000 2.368 228 S HA 0.130 4.599 4.470 -0.000 0.000 0.225 228 S C 2.684 177.285 174.600 0.003 0.000 1.030 228 S CA 2.545 60.748 58.200 0.005 0.000 0.999 228 S CB -0.726 62.477 63.200 0.005 0.000 0.844 228 S HN 2.035 nan 8.310 nan 0.000 0.459 229 A N 1.932 124.754 122.820 0.004 0.000 1.969 229 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 229 A C 2.209 179.792 177.584 -0.003 0.000 1.169 229 A CA 1.212 53.250 52.037 0.001 0.000 0.635 229 A CB -0.729 18.273 19.000 0.003 0.000 0.810 229 A HN 0.595 nan 8.150 nan 0.000 0.445 230 L N -0.830 120.393 121.223 -0.000 0.000 2.005 230 L HA -0.217 4.122 4.340 -0.000 0.000 0.207 230 L C 2.611 179.478 176.870 -0.005 0.000 1.072 230 L CA 2.335 57.174 54.840 -0.002 0.000 0.744 230 L CB -0.575 41.487 42.059 0.005 0.000 0.895 230 L HN 0.581 nan 8.230 nan 0.000 0.433 231 Q N 0.071 119.870 119.800 -0.002 0.000 2.045 231 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 231 Q C 2.100 178.096 176.000 -0.007 0.000 0.991 231 Q CA 2.274 58.075 55.803 -0.003 0.000 0.851 231 Q CB -0.294 28.444 28.738 -0.001 0.000 0.911 231 Q HN 0.705 nan 8.270 nan 0.000 0.418 232 A N 0.079 122.895 122.820 -0.006 0.000 2.125 232 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 232 A C 1.892 179.467 177.584 -0.014 0.000 1.156 232 A CA 0.778 52.809 52.037 -0.009 0.000 0.671 232 A CB -0.405 18.591 19.000 -0.007 0.000 0.794 232 A HN 0.460 nan 8.150 nan 0.000 0.459 233 L N -0.843 120.370 121.223 -0.017 0.000 2.240 233 L HA 0.070 4.410 4.340 -0.000 0.000 0.211 233 L C 1.059 177.913 176.870 -0.027 0.000 1.106 233 L CA 0.381 55.205 54.840 -0.026 0.000 0.793 233 L CB -0.167 41.874 42.059 -0.030 0.000 0.927 233 L HN 0.320 nan 8.230 nan 0.000 0.446 234 L N 0.000 121.211 121.223 -0.020 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502