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 2e9n_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRAVDCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.512 177.584 -0.120 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 2 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 3 V N 3.548 123.392 119.914 -0.116 0.000 2.557 3 V HA 0.189 4.357 4.120 0.080 0.000 0.301 3 V C -1.693 174.261 176.094 -0.234 0.000 1.026 3 V CA -0.045 62.166 62.300 -0.149 0.000 1.137 3 V CB 0.221 31.980 31.823 -0.107 0.000 0.917 3 V HN 0.781 nan 8.190 nan 0.000 0.484 4 P HA 0.424 nan 4.420 nan 0.000 0.274 4 P C 0.096 176.965 177.300 -0.718 0.000 1.237 4 P CA -0.308 62.325 63.100 -0.778 0.000 0.793 4 P CB 0.214 31.124 31.700 -1.316 0.000 0.977 5 F N -2.076 117.829 119.950 -0.076 0.000 2.732 5 F HA -0.282 4.292 4.527 0.079 0.000 0.443 5 F C 1.631 177.338 175.800 -0.156 0.000 0.572 5 F CA 0.977 58.917 58.000 -0.100 0.000 1.050 5 F CB -2.992 35.951 39.000 -0.095 0.000 1.665 5 F HN 0.149 nan 8.300 nan 0.000 0.278 6 V N -1.538 118.338 119.914 -0.064 0.000 2.392 6 V HA -0.242 3.926 4.120 0.080 0.000 0.249 6 V C 2.136 178.089 176.094 -0.236 0.000 1.059 6 V CA 2.396 64.596 62.300 -0.167 0.000 1.051 6 V CB -0.481 31.259 31.823 -0.140 0.000 0.658 6 V HN 0.464 nan 8.190 nan 0.000 0.455 7 E N 0.811 120.948 120.200 -0.104 0.000 2.209 7 E HA -0.110 4.287 4.350 0.080 0.000 0.196 7 E C 0.425 177.011 176.600 -0.023 0.000 0.993 7 E CA 0.908 57.300 56.400 -0.012 0.000 0.819 7 E CB -0.503 29.210 29.700 0.021 0.000 0.745 7 E HN 0.733 nan 8.360 nan 0.000 0.477 8 D N 0.458 120.788 120.400 -0.117 0.000 2.371 8 D HA 0.032 4.720 4.640 0.080 0.000 0.256 8 D C -0.530 175.603 176.300 -0.278 0.000 1.193 8 D CA 0.295 54.246 54.000 -0.082 0.000 0.881 8 D CB 0.214 40.995 40.800 -0.031 0.000 1.143 8 D HN -0.001 nan 8.370 nan 0.000 0.473 9 W N 1.519 122.836 121.300 0.029 0.000 2.424 9 W HA 0.214 4.923 4.660 0.081 0.000 0.318 9 W C -0.325 176.198 176.519 0.005 0.000 1.016 9 W CA -0.851 56.510 57.345 0.027 0.000 1.268 9 W CB 0.792 30.294 29.460 0.070 0.000 1.297 9 W HN 0.116 nan 8.180 nan 0.000 0.428 10 D N 2.950 123.438 120.400 0.146 0.000 2.343 10 D HA 0.140 4.827 4.640 0.080 0.000 0.255 10 D C 0.067 176.427 176.300 0.100 0.000 1.187 10 D CA 0.043 54.094 54.000 0.085 0.000 0.875 10 D CB 0.858 41.673 40.800 0.025 0.000 1.136 10 D HN 0.203 nan 8.370 nan 0.000 0.469 11 L N 3.988 125.259 121.223 0.080 0.000 2.415 11 L HA 0.028 4.416 4.340 0.080 0.000 0.269 11 L C 1.266 178.152 176.870 0.026 0.000 1.244 11 L CA -0.479 54.394 54.840 0.055 0.000 1.113 11 L CB -0.017 42.075 42.059 0.055 0.000 1.352 11 L HN 0.442 nan 8.230 nan 0.000 0.433 12 V N 2.447 122.369 119.914 0.013 0.000 2.215 12 V HA -0.255 3.913 4.120 0.080 0.000 0.249 12 V C 0.942 177.032 176.094 -0.008 0.000 1.054 12 V CA 2.010 64.306 62.300 -0.006 0.000 1.012 12 V CB -0.539 31.267 31.823 -0.029 0.000 0.639 12 V HN 0.993 nan 8.190 nan 0.000 0.448 13 Q N -1.887 117.903 119.800 -0.016 0.000 2.590 13 Q HA 0.420 4.808 4.340 0.080 0.000 0.295 13 Q C -0.543 175.456 176.000 -0.002 0.000 0.973 13 Q CA -0.475 55.325 55.803 -0.006 0.000 0.768 13 Q CB 1.611 30.346 28.738 -0.005 0.000 1.479 13 Q HN 0.169 nan 8.270 nan 0.000 0.419 14 T N 0.300 114.857 114.554 0.005 0.000 2.901 14 T HA 0.271 4.669 4.350 0.080 0.000 0.301 14 T C 0.397 175.113 174.700 0.027 0.000 1.012 14 T CA -0.206 61.901 62.100 0.012 0.000 1.135 14 T CB 0.129 68.999 68.868 0.003 0.000 0.936 14 T HN 0.584 nan 8.240 nan 0.000 0.539 15 L N 3.816 125.067 121.223 0.046 0.000 2.269 15 L HA 0.452 4.839 4.340 0.080 0.000 0.200 15 L C 1.445 178.352 176.870 0.061 0.000 1.069 15 L CA 0.273 55.158 54.840 0.076 0.000 0.804 15 L CB 0.046 42.172 42.059 0.111 0.000 0.987 15 L HN 0.884 nan 8.230 nan 0.000 0.468 16 G N 0.392 109.229 108.800 0.063 0.000 1.885 16 G HA2 0.216 4.224 3.960 0.080 0.000 0.309 16 G HA3 0.216 4.224 3.960 0.080 0.000 0.309 16 G C -1.219 173.720 174.900 0.065 0.000 1.751 16 G CA -0.663 44.468 45.100 0.051 0.000 0.949 16 G HN -0.062 nan 8.290 nan 0.000 0.564 17 E N 0.179 120.358 120.200 -0.037 0.000 2.374 17 E HA 0.678 5.076 4.350 0.080 0.000 0.260 17 E C 0.759 177.185 176.600 -0.291 0.000 1.101 17 E CA 0.293 56.581 56.400 -0.186 0.000 0.907 17 E CB 1.776 31.375 29.700 -0.168 0.000 1.014 17 E HN 0.729 nan 8.360 nan 0.000 0.427 18 G N -0.711 107.657 108.800 -0.719 0.000 2.634 18 G HA2 0.388 4.396 3.960 0.080 0.000 0.309 18 G HA3 0.388 4.396 3.960 0.080 0.000 0.309 18 G C 0.158 174.710 174.900 -0.580 0.000 1.299 18 G CA -0.102 44.658 45.100 -0.567 0.000 0.798 18 G HN 0.470 nan 8.290 nan 0.000 0.490 19 A N -0.916 121.782 122.820 -0.204 0.000 1.917 19 A HA -0.019 4.348 4.320 0.080 0.000 0.219 19 A C 2.157 179.689 177.584 -0.088 0.000 1.182 19 A CA 2.808 54.795 52.037 -0.083 0.000 0.633 19 A CB -1.227 17.798 19.000 0.042 0.000 0.819 19 A HN 1.269 nan 8.150 nan 0.000 0.448 20 Y N -1.823 118.462 120.300 -0.025 0.000 2.097 20 Y HA 0.282 4.876 4.550 0.074 0.000 0.282 20 Y C 1.612 177.493 175.900 -0.031 0.000 1.152 20 Y CA 0.760 58.844 58.100 -0.026 0.000 1.136 20 Y CB -1.142 37.303 38.460 -0.025 0.000 0.975 20 Y HN 0.475 nan 8.280 nan 0.000 0.498 21 G N -0.127 108.351 108.800 -0.536 0.000 2.492 21 G HA2 0.288 4.296 3.960 0.080 0.000 0.065 21 G HA3 0.288 4.296 3.960 0.080 0.000 0.065 21 G C -1.352 173.288 174.900 -0.434 0.000 0.956 21 G CA -0.220 44.696 45.100 -0.306 0.000 1.223 21 G HN 0.567 nan 8.290 nan 0.000 0.511 22 E N -1.192 118.925 120.200 -0.138 0.000 2.429 22 E HA 0.692 5.090 4.350 0.080 0.000 0.276 22 E C -1.688 174.985 176.600 0.122 0.000 0.953 22 E CA -1.066 55.306 56.400 -0.048 0.000 0.787 22 E CB 2.806 32.475 29.700 -0.052 0.000 1.307 22 E HN 0.528 nan 8.360 nan 0.000 0.458 23 V N 2.011 122.003 119.914 0.129 0.000 2.380 23 V HA 0.258 4.426 4.120 0.080 0.000 0.286 23 V C -0.675 175.453 176.094 0.056 0.000 1.015 23 V CA -0.862 61.506 62.300 0.113 0.000 0.834 23 V CB 1.103 33.017 31.823 0.152 0.000 1.009 23 V HN 0.577 nan 8.190 nan 0.000 0.428 24 Q N 2.760 122.571 119.800 0.019 0.000 2.214 24 Q HA 0.560 4.948 4.340 0.080 0.000 0.251 24 Q C -0.603 175.384 176.000 -0.022 0.000 0.936 24 Q CA -0.927 54.878 55.803 0.003 0.000 0.894 24 Q CB 2.809 31.548 28.738 0.003 0.000 1.252 24 Q HN 0.613 nan 8.270 nan 0.000 0.448 25 L N 1.164 122.363 121.223 -0.040 0.000 2.276 25 L HA 0.568 4.956 4.340 0.080 0.000 0.286 25 L C -1.030 175.793 176.870 -0.078 0.000 1.061 25 L CA -0.086 54.685 54.840 -0.115 0.000 0.807 25 L CB 0.802 42.735 42.059 -0.210 0.000 1.177 25 L HN 0.649 nan 8.230 nan 0.000 0.429 26 A N 5.237 128.024 122.820 -0.056 0.000 2.331 26 A HA 0.772 5.140 4.320 0.080 0.000 0.320 26 A C -1.234 176.476 177.584 0.210 0.000 1.138 26 A CA -0.571 51.516 52.037 0.082 0.000 0.790 26 A CB 1.417 20.465 19.000 0.080 0.000 1.206 26 A HN 0.519 nan 8.150 nan 0.000 0.470 27 V N 2.848 122.890 119.914 0.213 0.000 2.448 27 V HA 0.227 4.394 4.120 0.080 0.000 0.295 27 V C 0.306 176.445 176.094 0.076 0.000 1.025 27 V CA -0.887 61.511 62.300 0.164 0.000 0.859 27 V CB 1.497 33.340 31.823 0.032 0.000 0.988 27 V HN 0.999 nan 8.190 nan 0.000 0.431 28 N N 3.115 121.731 118.700 -0.139 0.000 2.357 28 N HA -0.023 4.765 4.740 0.080 0.000 0.257 28 N C 1.323 176.612 175.510 -0.367 0.000 1.250 28 N CA 0.366 53.003 53.050 -0.689 0.000 0.862 28 N CB 0.511 38.492 38.487 -0.843 0.000 1.066 28 N HN 0.638 nan 8.380 nan 0.000 0.468 29 R N 2.591 122.865 120.500 -0.376 0.000 2.152 29 R HA -0.072 4.315 4.340 0.080 0.000 0.232 29 R C 0.577 176.786 176.300 -0.152 0.000 1.117 29 R CA 1.319 57.297 56.100 -0.203 0.000 0.981 29 R CB 0.119 30.321 30.300 -0.163 0.000 0.870 29 R HN 0.528 nan 8.270 nan 0.000 0.451 30 V N -0.953 118.853 119.914 -0.181 0.000 3.212 30 V HA -0.033 4.135 4.120 0.080 0.000 0.244 30 V C 1.881 177.911 176.094 -0.107 0.000 1.151 30 V CA 1.461 63.701 62.300 -0.099 0.000 1.119 30 V CB 0.949 32.734 31.823 -0.063 0.000 0.838 30 V HN 0.556 nan 8.190 nan 0.000 0.470 31 T N -3.422 111.037 114.554 -0.159 0.000 3.001 31 T HA 0.148 4.546 4.350 0.080 0.000 0.251 31 T C 0.737 175.385 174.700 -0.087 0.000 1.040 31 T CA 0.577 62.610 62.100 -0.110 0.000 0.985 31 T CB 0.102 68.903 68.868 -0.112 0.000 1.011 31 T HN 0.475 nan 8.240 nan 0.000 0.509 32 E N 0.808 120.938 120.200 -0.117 0.000 2.971 32 E HA -0.199 4.199 4.350 0.080 0.000 0.278 32 E C -0.101 176.492 176.600 -0.012 0.000 1.009 32 E CA 0.658 57.019 56.400 -0.064 0.000 0.862 32 E CB -1.494 28.185 29.700 -0.035 0.000 1.436 32 E HN 0.853 nan 8.360 nan 0.000 0.434 33 E N 0.780 120.971 120.200 -0.014 0.000 2.265 33 E HA 0.340 4.738 4.350 0.080 0.000 0.272 33 E C -0.019 176.717 176.600 0.227 0.000 1.067 33 E CA 0.282 56.740 56.400 0.096 0.000 0.900 33 E CB 0.541 30.303 29.700 0.104 0.000 1.017 33 E HN 0.298 nan 8.360 nan 0.000 0.431 34 A N 3.867 126.791 122.820 0.174 0.000 2.371 34 A HA 0.498 4.866 4.320 0.080 0.000 0.257 34 A C -0.116 177.581 177.584 0.189 0.000 1.089 34 A CA -0.166 51.950 52.037 0.132 0.000 0.794 34 A CB 0.706 19.693 19.000 -0.021 0.000 1.029 34 A HN 0.634 nan 8.150 nan 0.000 0.488 35 V N -2.639 117.335 119.914 0.100 0.000 3.226 35 V HA 0.928 5.096 4.120 0.080 0.000 0.304 35 V C -0.297 175.822 176.094 0.042 0.000 1.336 35 V CA -0.498 61.870 62.300 0.114 0.000 1.066 35 V CB 1.262 33.035 31.823 -0.083 0.000 1.087 35 V HN 1.919 nan 8.190 nan 0.000 0.451 36 A N 0.769 123.650 122.820 0.102 0.000 2.318 36 A HA 0.883 5.251 4.320 0.080 0.000 0.317 36 A C -0.850 176.682 177.584 -0.086 0.000 1.159 36 A CA -0.662 51.410 52.037 0.059 0.000 0.799 36 A CB 1.455 20.566 19.000 0.186 0.000 1.194 36 A HN 1.468 nan 8.150 nan 0.000 0.479 37 V N 2.917 122.732 119.914 -0.166 0.000 2.448 37 V HA 0.405 4.573 4.120 0.080 0.000 0.295 37 V C 0.134 176.160 176.094 -0.112 0.000 1.025 37 V CA -0.655 61.466 62.300 -0.299 0.000 0.859 37 V CB 1.546 33.070 31.823 -0.498 0.000 0.988 37 V HN 0.937 nan 8.190 nan 0.000 0.431 38 K N 4.586 124.946 120.400 -0.066 0.000 2.130 38 K HA 0.583 4.951 4.320 0.080 0.000 0.268 38 K C -1.057 175.537 176.600 -0.010 0.000 0.983 38 K CA -0.680 55.614 56.287 0.012 0.000 0.893 38 K CB 1.092 33.602 32.500 0.017 0.000 1.066 38 K HN 0.482 nan 8.250 nan 0.000 0.450 39 I N 5.466 126.043 120.570 0.013 0.000 2.428 39 I HA 0.111 4.329 4.170 0.080 0.000 0.279 39 I C -0.450 175.661 176.117 -0.010 0.000 1.040 39 I CA -0.650 60.598 61.300 -0.088 0.000 1.171 39 I CB 1.024 38.956 38.000 -0.113 0.000 1.312 39 I HN 0.356 nan 8.210 nan 0.000 0.470 40 V N 6.686 126.585 119.914 -0.026 0.000 2.339 40 V HA 0.227 4.395 4.120 0.080 0.000 0.261 40 V C 0.318 176.400 176.094 -0.019 0.000 1.058 40 V CA -0.312 62.000 62.300 0.020 0.000 0.897 40 V CB 0.878 32.715 31.823 0.024 0.000 1.052 40 V HN 0.604 nan 8.190 nan 0.000 0.480 41 D N 7.098 127.493 120.400 -0.009 0.000 2.346 41 D HA 0.031 4.719 4.640 0.080 0.000 0.267 41 D C 1.074 177.369 176.300 -0.009 0.000 1.320 41 D CA -0.211 53.776 54.000 -0.023 0.000 0.951 41 D CB 0.986 41.772 40.800 -0.023 0.000 1.079 41 D HN 0.549 nan 8.370 nan 0.000 0.509 42 M N 2.968 122.562 119.600 -0.011 0.000 2.748 42 M HA -0.094 4.433 4.480 0.080 0.000 0.241 42 M C 0.774 177.074 176.300 0.000 0.000 1.080 42 M CA 0.359 55.659 55.300 -0.001 0.000 1.068 42 M CB -1.405 31.198 32.600 0.004 0.000 1.536 42 M HN 0.329 nan 8.290 nan 0.000 0.540 43 K N 1.717 122.115 120.400 -0.003 0.000 2.606 43 K HA -0.017 4.351 4.320 0.080 0.000 0.279 43 K C 0.428 177.028 176.600 -0.001 0.000 0.961 43 K CA -0.007 56.278 56.287 -0.003 0.000 1.002 43 K CB 0.663 33.159 32.500 -0.007 0.000 0.871 43 K HN 0.277 nan 8.250 nan 0.000 0.508 44 R N -0.042 120.458 120.500 -0.000 0.000 3.511 44 R HA -0.266 4.122 4.340 0.080 0.000 0.611 44 R C -1.437 174.864 176.300 0.001 0.000 0.244 44 R CA 0.993 57.093 56.100 0.000 0.000 1.881 44 R CB -0.956 29.343 30.300 -0.001 0.000 0.917 44 R HN 1.089 nan 8.270 nan 0.000 0.604 45 A N 2.385 125.205 122.820 0.001 0.000 3.216 45 A HA 0.537 4.904 4.320 0.080 0.000 0.321 45 A C -0.115 177.469 177.584 -0.000 0.000 1.042 45 A CA 0.221 52.259 52.037 0.001 0.000 0.838 45 A CB 1.216 20.217 19.000 0.002 0.000 1.136 45 A HN 0.986 nan 8.150 nan 0.000 0.483 46 V N 1.407 121.320 119.914 -0.001 0.000 5.919 46 V HA 0.180 4.348 4.120 0.080 0.000 0.972 46 V C -1.152 174.940 176.094 -0.003 0.000 2.702 46 V CA 0.590 62.889 62.300 -0.003 0.000 4.861 46 V CB -0.036 31.786 31.823 -0.002 0.000 0.515 46 V HN 0.902 nan 8.190 nan 0.000 0.668 47 D N -1.833 118.565 120.400 -0.002 0.000 4.559 47 D HA 0.080 4.767 4.640 0.080 0.000 0.212 47 D C 0.059 176.359 176.300 0.000 0.000 1.399 47 D CA 0.558 54.557 54.000 -0.002 0.000 0.822 47 D CB -0.033 40.766 40.800 -0.001 0.000 1.402 47 D HN 0.202 nan 8.370 nan 0.000 0.901 48 C N -0.631 118.669 119.300 -0.000 0.000 4.061 48 C HA 0.293 4.801 4.460 0.080 0.000 0.568 48 C C -1.084 173.905 174.990 -0.001 0.000 1.261 48 C CA 0.519 59.538 59.018 0.002 0.000 2.569 48 C CB -0.106 27.636 27.740 0.003 0.000 3.702 48 C HN 0.162 nan 8.230 nan 0.000 0.477 49 P HA -0.109 nan 4.420 nan 0.000 0.205 49 P C 0.892 178.185 177.300 -0.012 0.000 1.181 49 P CA 1.930 65.027 63.100 -0.005 0.000 0.933 49 P CB -0.098 31.599 31.700 -0.004 0.000 0.775 50 E N -0.810 119.381 120.200 -0.016 0.000 2.267 50 E HA -0.165 4.233 4.350 0.080 0.000 0.197 50 E C 1.655 178.240 176.600 -0.026 0.000 0.998 50 E CA 0.974 57.360 56.400 -0.023 0.000 0.830 50 E CB -0.871 28.815 29.700 -0.024 0.000 0.751 50 E HN 0.399 nan 8.360 nan 0.000 0.491 51 N N 0.245 118.933 118.700 -0.019 0.000 2.007 51 N HA -0.209 4.579 4.740 0.080 0.000 0.197 51 N C 1.746 177.241 175.510 -0.027 0.000 1.050 51 N CA 1.212 54.251 53.050 -0.019 0.000 0.856 51 N CB -0.257 38.224 38.487 -0.009 0.000 1.050 51 N HN 0.096 nan 8.380 nan 0.000 0.423 52 I N 1.572 122.127 120.570 -0.024 0.000 2.676 52 I HA -0.104 4.114 4.170 0.080 0.000 0.259 52 I C 1.692 177.775 176.117 -0.056 0.000 1.194 52 I CA 1.135 62.416 61.300 -0.032 0.000 1.473 52 I CB -0.130 37.860 38.000 -0.017 0.000 1.096 52 I HN -0.033 nan 8.210 nan 0.000 0.443 53 K N 0.585 120.951 120.400 -0.056 0.000 2.147 53 K HA -0.193 4.175 4.320 0.080 0.000 0.205 53 K C 2.068 178.617 176.600 -0.086 0.000 1.049 53 K CA 1.131 57.372 56.287 -0.076 0.000 0.936 53 K CB -0.301 32.166 32.500 -0.056 0.000 0.722 53 K HN 0.409 nan 8.250 nan 0.000 0.446 54 K N 1.267 121.626 120.400 -0.069 0.000 2.098 54 K HA -0.110 4.257 4.320 0.080 0.000 0.203 54 K C 1.993 178.546 176.600 -0.079 0.000 1.051 54 K CA 1.063 57.309 56.287 -0.068 0.000 0.957 54 K CB 0.068 32.538 32.500 -0.048 0.000 0.738 54 K HN 0.098 nan 8.250 nan 0.000 0.447 55 E N 0.685 120.845 120.200 -0.067 0.000 2.171 55 E HA -0.209 4.188 4.350 0.080 0.000 0.197 55 E C 1.756 178.274 176.600 -0.136 0.000 0.997 55 E CA 1.366 57.730 56.400 -0.060 0.000 0.810 55 E CB -0.042 29.636 29.700 -0.036 0.000 0.738 55 E HN 0.404 nan 8.360 nan 0.000 0.467 56 I N -0.025 120.441 120.570 -0.174 0.000 2.333 56 I HA -0.227 3.991 4.170 0.080 0.000 0.246 56 I C 2.382 178.293 176.117 -0.344 0.000 1.106 56 I CA 0.355 61.480 61.300 -0.293 0.000 1.411 56 I CB -0.143 37.685 38.000 -0.285 0.000 1.082 56 I HN 0.298 nan 8.210 nan 0.000 0.420 57 C N 0.780 119.950 119.300 -0.217 0.000 2.432 57 C HA -0.067 4.441 4.460 0.080 0.000 0.280 57 C C 2.719 177.600 174.990 -0.182 0.000 1.353 57 C CA 0.524 59.441 59.018 -0.168 0.000 1.766 57 C CB -0.771 26.907 27.740 -0.103 0.000 1.924 57 C HN 0.423 nan 8.230 nan 0.000 0.509 58 I N 1.014 121.470 120.570 -0.190 0.000 2.286 58 I HA -0.158 4.059 4.170 0.080 0.000 0.245 58 I C 2.278 178.208 176.117 -0.311 0.000 1.104 58 I CA 1.230 62.416 61.300 -0.189 0.000 1.397 58 I CB -0.607 37.320 38.000 -0.122 0.000 1.072 58 I HN 0.433 nan 8.210 nan 0.000 0.417 59 N N 1.347 119.784 118.700 -0.438 0.000 2.166 59 N HA -0.173 4.614 4.740 0.080 0.000 0.186 59 N C 1.595 176.788 175.510 -0.527 0.000 1.019 59 N CA 1.192 53.881 53.050 -0.601 0.000 0.856 59 N CB -0.126 37.807 38.487 -0.923 0.000 0.993 59 N HN 0.388 nan 8.380 nan 0.000 0.426 60 K N 0.161 120.266 120.400 -0.491 0.000 2.442 60 K HA 0.002 4.369 4.320 0.080 0.000 0.198 60 K C 1.743 178.307 176.600 -0.061 0.000 1.044 60 K CA 0.680 56.857 56.287 -0.184 0.000 0.948 60 K CB 0.090 32.532 32.500 -0.096 0.000 0.762 60 K HN 0.249 nan 8.250 nan 0.000 0.472 61 M N 0.292 119.833 119.600 -0.100 0.000 2.556 61 M HA 0.076 4.604 4.480 0.080 0.000 0.259 61 M C 0.506 176.821 176.300 0.024 0.000 1.175 61 M CA 0.258 55.538 55.300 -0.034 0.000 1.202 61 M CB -0.054 32.509 32.600 -0.062 0.000 1.298 61 M HN -0.046 nan 8.290 nan 0.000 0.492 62 L N 2.032 123.239 121.223 -0.027 0.000 2.558 62 L HA -0.103 4.284 4.340 0.080 0.000 0.301 62 L C -0.131 176.809 176.870 0.115 0.000 1.267 62 L CA 0.380 55.273 54.840 0.088 0.000 0.854 62 L CB -0.447 41.526 42.059 -0.144 0.000 1.103 62 L HN 0.427 nan 8.230 nan 0.000 0.522 63 N N 0.674 119.447 118.700 0.121 0.000 4.193 63 N HA 0.168 4.956 4.740 0.080 0.000 0.161 63 N C -1.334 174.032 175.510 -0.239 0.000 1.406 63 N CA -0.280 52.762 53.050 -0.013 0.000 0.884 63 N CB 0.270 38.785 38.487 0.046 0.000 1.738 63 N HN 0.711 nan 8.380 nan 0.000 0.780 64 H N 1.370 120.219 119.070 -0.368 0.000 3.079 64 H HA 0.212 4.816 4.556 0.080 0.000 0.356 64 H C -0.036 175.174 175.328 -0.198 0.000 1.221 64 H CA -0.394 55.378 56.048 -0.461 0.000 1.185 64 H CB 1.747 30.984 29.762 -0.875 0.000 1.882 64 H HN 0.492 nan 8.280 nan 0.000 0.543 65 E N 2.350 122.311 120.200 -0.399 0.000 2.515 65 E HA -0.092 4.305 4.350 0.080 0.000 0.201 65 E C -0.517 176.118 176.600 0.059 0.000 1.071 65 E CA 0.642 56.959 56.400 -0.138 0.000 0.880 65 E CB -0.272 29.317 29.700 -0.185 0.000 0.828 65 E HN 0.501 nan 8.360 nan 0.000 0.540 66 N N -0.025 118.855 118.700 0.301 0.000 2.433 66 N HA 0.205 4.993 4.740 0.080 0.000 0.270 66 N C -1.504 174.121 175.510 0.191 0.000 1.354 66 N CA -0.176 53.021 53.050 0.245 0.000 0.889 66 N CB 1.634 40.284 38.487 0.272 0.000 1.285 66 N HN -0.126 nan 8.380 nan 0.000 0.503 67 V N 0.932 120.951 119.914 0.176 0.000 2.655 67 V HA 0.230 4.397 4.120 0.080 0.000 0.301 67 V C 0.278 176.462 176.094 0.150 0.000 1.082 67 V CA -0.967 61.455 62.300 0.202 0.000 0.899 67 V CB 2.065 34.008 31.823 0.201 0.000 1.014 67 V HN -0.149 nan 8.190 nan 0.000 0.429 68 V N 4.044 124.067 119.914 0.182 0.000 2.790 68 V HA -0.058 4.110 4.120 0.080 0.000 0.304 68 V C 0.746 176.874 176.094 0.057 0.000 1.142 68 V CA 0.561 62.931 62.300 0.116 0.000 1.282 68 V CB 0.361 32.275 31.823 0.152 0.000 0.877 68 V HN 0.865 nan 8.190 nan 0.000 0.504 69 K N 4.216 124.586 120.400 -0.050 0.000 2.249 69 K HA 0.301 4.668 4.320 0.080 0.000 0.280 69 K C -0.684 175.714 176.600 -0.337 0.000 1.033 69 K CA -0.475 55.705 56.287 -0.179 0.000 0.946 69 K CB 0.569 32.922 32.500 -0.244 0.000 1.005 69 K HN 0.545 nan 8.250 nan 0.000 0.469 70 F N 4.669 124.411 119.950 -0.347 0.000 2.415 70 F HA 0.218 4.793 4.527 0.079 0.000 0.348 70 F C -0.377 175.269 175.800 -0.256 0.000 1.119 70 F CA -0.331 57.509 58.000 -0.266 0.000 1.069 70 F CB 0.614 39.557 39.000 -0.094 0.000 1.124 70 F HN 0.621 nan 8.300 nan 0.000 0.472 71 Y N 3.753 123.663 120.300 -0.649 0.000 2.351 71 Y HA 0.567 5.166 4.550 0.080 0.000 0.291 71 Y C 1.288 176.723 175.900 -0.775 0.000 1.153 71 Y CA 0.033 57.828 58.100 -0.509 0.000 1.193 71 Y CB -0.355 37.951 38.460 -0.257 0.000 1.187 71 Y HN 0.624 nan 8.280 nan 0.000 0.524 72 G N -1.338 106.947 108.800 -0.859 0.000 2.441 72 G HA2 0.482 4.490 3.960 0.080 0.000 0.294 72 G HA3 0.482 4.490 3.960 0.080 0.000 0.294 72 G C -2.184 172.615 174.900 -0.168 0.000 1.393 72 G CA -0.789 43.964 45.100 -0.577 0.000 0.796 72 G HN 0.369 nan 8.290 nan 0.000 0.494 73 H N -1.132 117.952 119.070 0.024 0.000 2.856 73 H HA 0.839 5.443 4.556 0.080 0.000 0.355 73 H C -0.726 174.687 175.328 0.143 0.000 1.079 73 H CA -1.096 55.087 56.048 0.225 0.000 1.240 73 H CB 1.667 31.635 29.762 0.343 0.000 1.701 73 H HN 0.398 nan 8.280 nan 0.000 0.527 74 R N 3.012 123.702 120.500 0.316 0.000 2.445 74 R HA 0.404 4.792 4.340 0.080 0.000 0.308 74 R C -0.205 176.330 176.300 0.393 0.000 0.961 74 R CA -1.012 55.233 56.100 0.243 0.000 0.862 74 R CB 1.624 32.032 30.300 0.180 0.000 1.144 74 R HN 0.886 nan 8.270 nan 0.000 0.447 75 R N 1.179 121.847 120.500 0.279 0.000 2.668 75 R HA 0.552 4.940 4.340 0.080 0.000 0.279 75 R C -0.720 175.711 176.300 0.218 0.000 0.976 75 R CA -0.722 55.528 56.100 0.250 0.000 0.978 75 R CB 1.338 31.755 30.300 0.196 0.000 1.133 75 R HN 0.589 nan 8.270 nan 0.000 0.484 76 E N 0.164 120.478 120.200 0.191 0.000 2.675 76 E HA 0.211 4.608 4.350 0.080 0.000 0.388 76 E C -0.106 176.563 176.600 0.115 0.000 1.064 76 E CA 0.283 56.781 56.400 0.164 0.000 0.749 76 E CB 0.624 30.467 29.700 0.239 0.000 1.534 76 E HN 1.003 nan 8.360 nan 0.000 0.388 77 G N 2.806 111.657 108.800 0.084 0.000 2.846 77 G HA2 -0.468 3.539 3.960 0.080 0.000 0.317 77 G HA3 -0.468 3.539 3.960 0.080 0.000 0.317 77 G C 0.716 175.644 174.900 0.046 0.000 1.210 77 G CA 0.984 46.119 45.100 0.059 0.000 0.972 77 G HN 0.523 nan 8.290 nan 0.000 0.567 78 N N 0.165 118.886 118.700 0.035 0.000 2.454 78 N HA 0.194 4.982 4.740 0.080 0.000 0.177 78 N C 0.343 175.844 175.510 -0.014 0.000 1.049 78 N CA 0.136 53.194 53.050 0.012 0.000 0.887 78 N CB 0.612 39.102 38.487 0.005 0.000 1.095 78 N HN 0.332 nan 8.380 nan 0.000 0.446 79 I N 2.699 123.255 120.570 -0.023 0.000 2.389 79 I HA 0.084 4.302 4.170 0.080 0.000 0.295 79 I C 0.192 176.196 176.117 -0.188 0.000 1.117 79 I CA 0.328 61.537 61.300 -0.151 0.000 1.317 79 I CB -0.169 37.739 38.000 -0.153 0.000 1.431 79 I HN 0.149 nan 8.210 nan 0.000 0.521 80 Q N 6.329 126.018 119.800 -0.186 0.000 2.257 80 Q HA 0.348 4.736 4.340 0.080 0.000 0.255 80 Q C -1.708 174.206 176.000 -0.143 0.000 0.920 80 Q CA -0.295 55.487 55.803 -0.034 0.000 0.927 80 Q CB 1.183 29.943 28.738 0.038 0.000 1.229 80 Q HN 0.381 nan 8.270 nan 0.000 0.433 81 Y N 3.795 124.216 120.300 0.202 0.000 2.334 81 Y HA 0.441 5.040 4.550 0.081 0.000 0.336 81 Y C -0.960 175.147 175.900 0.345 0.000 0.960 81 Y CA -0.895 57.332 58.100 0.212 0.000 1.164 81 Y CB 0.944 39.595 38.460 0.318 0.000 1.155 81 Y HN 0.485 nan 8.280 nan 0.000 0.478 82 L N 4.604 126.009 121.223 0.302 0.000 2.282 82 L HA 0.449 4.836 4.340 0.080 0.000 0.288 82 L C -1.074 175.920 176.870 0.207 0.000 1.033 82 L CA -0.500 54.567 54.840 0.379 0.000 0.807 82 L CB 0.291 42.520 42.059 0.283 0.000 1.209 82 L HN 0.381 nan 8.230 nan 0.000 0.423 83 F N 5.036 125.000 119.950 0.023 0.000 2.361 83 F HA 0.592 5.167 4.527 0.080 0.000 0.364 83 F C -0.085 175.705 175.800 -0.017 0.000 1.120 83 F CA -0.578 57.397 58.000 -0.042 0.000 1.102 83 F CB 0.586 39.491 39.000 -0.160 0.000 1.183 83 F HN 0.170 nan 8.300 nan 0.000 0.476 84 L N 1.236 122.554 121.223 0.158 0.000 2.301 84 L HA 0.462 4.850 4.340 0.080 0.000 0.264 84 L C 0.204 177.150 176.870 0.127 0.000 1.016 84 L CA -1.169 53.697 54.840 0.043 0.000 0.821 84 L CB 1.523 43.645 42.059 0.105 0.000 1.346 84 L HN 0.431 nan 8.230 nan 0.000 0.429 85 E N 0.598 120.770 120.200 -0.046 0.000 2.442 85 E HA -0.097 4.301 4.350 0.080 0.000 0.262 85 E C -1.536 175.211 176.600 0.245 0.000 1.004 85 E CA -0.012 56.499 56.400 0.186 0.000 0.928 85 E CB 0.567 30.297 29.700 0.051 0.000 0.937 85 E HN 0.413 nan 8.360 nan 0.000 0.446 86 Y N 3.859 124.263 120.300 0.174 0.000 2.308 86 Y HA 0.287 4.885 4.550 0.079 0.000 0.329 86 Y C -0.872 175.085 175.900 0.096 0.000 1.111 86 Y CA -1.275 56.894 58.100 0.115 0.000 1.179 86 Y CB 0.900 39.428 38.460 0.113 0.000 1.201 86 Y HN 0.429 nan 8.280 nan 0.000 0.483 87 C N 5.838 124.678 119.300 -0.766 0.000 2.409 87 C HA 0.195 4.703 4.460 0.080 0.000 0.297 87 C C 1.396 175.849 174.990 -0.895 0.000 1.083 87 C CA -0.109 58.544 59.018 -0.608 0.000 1.515 87 C CB -0.867 26.727 27.740 -0.243 0.000 1.869 87 C HN 0.987 nan 8.230 nan 0.000 0.413 88 S N 1.503 116.666 115.700 -0.894 0.000 2.469 88 S HA -0.082 4.436 4.470 0.080 0.000 0.238 88 S C 1.863 176.379 174.600 -0.140 0.000 0.998 88 S CA 1.414 59.376 58.200 -0.397 0.000 0.957 88 S CB -0.249 62.942 63.200 -0.014 0.000 0.764 88 S HN 0.882 nan 8.310 nan 0.000 0.514 89 G N 1.384 110.099 108.800 -0.140 0.000 2.422 89 G HA2 0.361 4.369 3.960 0.080 0.000 0.218 89 G HA3 0.361 4.369 3.960 0.080 0.000 0.218 89 G C 0.961 175.839 174.900 -0.038 0.000 1.146 89 G CA 0.393 45.463 45.100 -0.049 0.000 0.769 89 G HN 1.397 nan 8.290 nan 0.000 0.547 90 G N -0.796 107.963 108.800 -0.069 0.000 2.500 90 G HA2 -0.081 3.927 3.960 0.080 0.000 0.209 90 G HA3 -0.081 3.927 3.960 0.080 0.000 0.209 90 G C -0.637 174.238 174.900 -0.042 0.000 1.283 90 G CA -0.249 44.831 45.100 -0.034 0.000 0.960 90 G HN 0.484 nan 8.290 nan 0.000 0.528 91 E N -0.293 119.894 120.200 -0.021 0.000 2.277 91 E HA 0.465 4.862 4.350 0.080 0.000 0.274 91 E C 1.271 177.856 176.600 -0.025 0.000 1.022 91 E CA -0.683 55.704 56.400 -0.021 0.000 0.853 91 E CB 2.042 31.743 29.700 0.002 0.000 1.086 91 E HN 0.526 nan 8.360 nan 0.000 0.397 92 L N 2.963 124.133 121.223 -0.089 0.000 2.131 92 L HA -0.157 4.231 4.340 0.080 0.000 0.210 92 L C 1.790 178.627 176.870 -0.055 0.000 1.092 92 L CA 1.562 56.283 54.840 -0.198 0.000 0.759 92 L CB -0.539 41.345 42.059 -0.291 0.000 0.903 92 L HN 0.681 nan 8.230 nan 0.000 0.435 93 F N 0.900 120.776 119.950 -0.123 0.000 2.087 93 F HA -0.289 4.271 4.527 0.056 0.000 0.299 93 F C 1.924 177.688 175.800 -0.060 0.000 1.100 93 F CA 2.170 60.124 58.000 -0.076 0.000 1.226 93 F CB -0.498 38.468 39.000 -0.058 0.000 0.983 93 F HN 0.237 nan 8.300 nan 0.000 0.479 94 D N -0.225 120.371 120.400 0.328 0.000 2.352 94 D HA -0.002 4.685 4.640 0.080 0.000 0.232 94 D C 1.562 177.907 176.300 0.074 0.000 1.055 94 D CA 0.315 54.445 54.000 0.215 0.000 0.891 94 D CB -0.077 40.815 40.800 0.153 0.000 0.897 94 D HN 0.293 nan 8.370 nan 0.000 0.529 95 R N -0.066 120.443 120.500 0.015 0.000 2.437 95 R HA 0.282 4.670 4.340 0.080 0.000 0.257 95 R C 0.368 176.656 176.300 -0.020 0.000 0.927 95 R CA -0.197 55.906 56.100 0.005 0.000 1.078 95 R CB 0.984 31.280 30.300 -0.006 0.000 1.161 95 R HN 0.175 nan 8.270 nan 0.000 0.529 96 I N 2.160 122.683 120.570 -0.080 0.000 2.307 96 I HA 0.125 4.343 4.170 0.080 0.000 0.289 96 I C 0.276 176.319 176.117 -0.124 0.000 1.021 96 I CA -0.862 60.359 61.300 -0.130 0.000 1.224 96 I CB 1.249 39.100 38.000 -0.248 0.000 1.376 96 I HN -0.235 nan 8.210 nan 0.000 0.470 97 E N 9.607 129.757 120.200 -0.082 0.000 2.299 97 E HA 0.192 4.590 4.350 0.080 0.000 0.272 97 E C -2.387 174.153 176.600 -0.100 0.000 1.043 97 E CA -1.965 54.394 56.400 -0.069 0.000 0.895 97 E CB 0.586 30.259 29.700 -0.045 0.000 1.011 97 E HN 0.199 nan 8.360 nan 0.000 0.432 98 P HA -0.000 nan 4.420 nan 0.000 0.260 98 P C -0.379 176.860 177.300 -0.100 0.000 1.185 98 P CA 0.793 63.829 63.100 -0.108 0.000 0.763 98 P CB 0.393 32.050 31.700 -0.071 0.000 0.776 99 D N 2.657 122.980 120.400 -0.128 0.000 2.837 99 D HA -0.182 4.505 4.640 0.080 0.000 0.195 99 D C 0.546 176.777 176.300 -0.116 0.000 1.033 99 D CA 1.343 55.269 54.000 -0.124 0.000 1.021 99 D CB -0.998 39.746 40.800 -0.094 0.000 1.101 99 D HN 0.157 nan 8.370 nan 0.000 0.431 100 I N -1.545 118.962 120.570 -0.105 0.000 3.812 100 I HA 0.469 4.687 4.170 0.080 0.000 0.292 100 I C 2.339 178.399 176.117 -0.095 0.000 1.206 100 I CA 1.625 62.872 61.300 -0.088 0.000 1.370 100 I CB -0.588 37.376 38.000 -0.061 0.000 1.328 100 I HN 0.406 nan 8.210 nan 0.000 0.453 101 G N 2.779 111.518 108.800 -0.102 0.000 2.754 101 G HA2 -0.187 3.821 3.960 0.080 0.000 0.241 101 G HA3 -0.187 3.821 3.960 0.080 0.000 0.241 101 G C -0.020 174.848 174.900 -0.052 0.000 1.281 101 G CA 0.274 45.315 45.100 -0.098 0.000 0.971 101 G HN 0.443 nan 8.290 nan 0.000 0.569 102 M N -1.586 117.998 119.600 -0.026 0.000 2.833 102 M HA 0.638 5.165 4.480 0.080 0.000 0.270 102 M C -3.246 173.065 176.300 0.018 0.000 1.209 102 M CA -1.461 53.846 55.300 0.012 0.000 0.826 102 M CB 1.243 33.877 32.600 0.058 0.000 1.657 102 M HN 0.347 nan 8.290 nan 0.000 0.492 103 P HA 0.087 nan 4.420 nan 0.000 0.263 103 P C 0.021 177.342 177.300 0.035 0.000 1.195 103 P CA 0.361 63.473 63.100 0.020 0.000 0.762 103 P CB 0.550 32.256 31.700 0.010 0.000 0.799 104 E N 5.113 125.342 120.200 0.048 0.000 2.187 104 E HA -0.227 4.171 4.350 0.080 0.000 0.199 104 E C -0.859 175.801 176.600 0.099 0.000 1.004 104 E CA 1.636 58.098 56.400 0.103 0.000 0.813 104 E CB -0.851 28.931 29.700 0.136 0.000 0.736 104 E HN 0.420 nan 8.360 nan 0.000 0.468 105 P HA -0.084 nan 4.420 nan 0.000 0.217 105 P C 0.448 177.680 177.300 -0.115 0.000 1.151 105 P CA 1.325 64.390 63.100 -0.059 0.000 0.828 105 P CB 0.074 31.738 31.700 -0.061 0.000 0.788 106 D N -0.598 119.748 120.400 -0.090 0.000 2.117 106 D HA -0.086 4.602 4.640 0.080 0.000 0.198 106 D C 2.043 178.270 176.300 -0.123 0.000 0.982 106 D CA 1.395 55.275 54.000 -0.200 0.000 0.828 106 D CB -0.923 39.836 40.800 -0.069 0.000 0.967 106 D HN 0.012 nan 8.370 nan 0.000 0.464 107 A N 0.833 123.704 122.820 0.084 0.000 1.883 107 A HA -0.269 4.098 4.320 0.080 0.000 0.217 107 A C 2.131 179.825 177.584 0.183 0.000 1.186 107 A CA 1.915 54.078 52.037 0.210 0.000 0.624 107 A CB -0.818 18.291 19.000 0.182 0.000 0.822 107 A HN 0.248 nan 8.150 nan 0.000 0.444 108 Q N -0.663 119.170 119.800 0.054 0.000 2.135 108 Q HA -0.242 4.146 4.340 0.080 0.000 0.204 108 Q C 2.347 178.019 176.000 -0.547 0.000 0.981 108 Q CA 1.861 57.459 55.803 -0.342 0.000 0.856 108 Q CB -0.140 28.171 28.738 -0.712 0.000 0.902 108 Q HN 0.701 nan 8.270 nan 0.000 0.425 109 R N -0.764 119.516 120.500 -0.367 0.000 2.066 109 R HA -0.135 4.253 4.340 0.080 0.000 0.232 109 R C 2.008 178.223 176.300 -0.140 0.000 1.131 109 R CA 1.557 57.467 56.100 -0.316 0.000 0.955 109 R CB -0.249 29.818 30.300 -0.388 0.000 0.851 109 R HN 0.215 nan 8.270 nan 0.000 0.432 110 F N -0.085 119.874 119.950 0.014 0.000 2.171 110 F HA -0.124 4.454 4.527 0.084 0.000 0.300 110 F C 2.038 177.920 175.800 0.135 0.000 1.090 110 F CA 0.834 58.876 58.000 0.070 0.000 1.293 110 F CB -0.797 38.247 39.000 0.073 0.000 1.013 110 F HN 0.036 nan 8.300 nan 0.000 0.486 111 F N 0.358 120.406 119.950 0.164 0.000 2.134 111 F HA -0.196 4.377 4.527 0.075 0.000 0.299 111 F C 2.604 178.528 175.800 0.208 0.000 1.097 111 F CA 1.727 59.829 58.000 0.171 0.000 1.264 111 F CB -0.896 38.228 39.000 0.206 0.000 1.001 111 F HN 0.078 nan 8.300 nan 0.000 0.479 112 H N -0.831 118.314 119.070 0.125 0.000 2.290 112 H HA -0.214 4.390 4.556 0.080 0.000 0.298 112 H C 2.224 177.574 175.328 0.037 0.000 1.087 112 H CA 1.583 57.637 56.048 0.010 0.000 1.291 112 H CB -0.197 29.505 29.762 -0.100 0.000 1.369 112 H HN 0.360 nan 8.280 nan 0.000 0.492 113 Q N 0.037 119.958 119.800 0.201 0.000 2.167 113 Q HA -0.131 4.257 4.340 0.080 0.000 0.202 113 Q C 2.278 178.332 176.000 0.091 0.000 0.970 113 Q CA 0.828 56.723 55.803 0.154 0.000 0.855 113 Q CB 0.005 28.851 28.738 0.180 0.000 0.911 113 Q HN 0.290 nan 8.270 nan 0.000 0.438 114 L N 0.132 121.386 121.223 0.053 0.000 2.017 114 L HA -0.180 4.208 4.340 0.080 0.000 0.208 114 L C 2.010 178.810 176.870 -0.116 0.000 1.073 114 L CA 1.787 56.603 54.840 -0.040 0.000 0.745 114 L CB -0.408 41.613 42.059 -0.063 0.000 0.894 114 L HN 0.240 nan 8.230 nan 0.000 0.432 115 M N -0.599 118.898 119.600 -0.171 0.000 2.159 115 M HA -0.126 4.401 4.480 0.080 0.000 0.263 115 M C 2.415 178.675 176.300 -0.068 0.000 1.063 115 M CA 1.708 56.914 55.300 -0.156 0.000 1.110 115 M CB -1.788 30.746 32.600 -0.109 0.000 1.374 115 M HN 0.436 nan 8.290 nan 0.000 0.411 116 A N 0.354 123.178 122.820 0.007 0.000 1.883 116 A HA -0.055 4.312 4.320 0.080 0.000 0.217 116 A C 2.463 179.958 177.584 -0.147 0.000 1.186 116 A CA 2.153 54.211 52.037 0.034 0.000 0.624 116 A CB -1.501 17.599 19.000 0.166 0.000 0.822 116 A HN 0.504 nan 8.150 nan 0.000 0.444 117 G N -0.760 107.954 108.800 -0.144 0.000 2.421 117 G HA2 -0.100 3.908 3.960 0.080 0.000 0.216 117 G HA3 -0.100 3.908 3.960 0.080 0.000 0.216 117 G C 1.520 176.348 174.900 -0.121 0.000 1.171 117 G CA 1.267 46.236 45.100 -0.218 0.000 0.775 117 G HN 0.329 nan 8.290 nan 0.000 0.543 118 V N 0.422 120.248 119.914 -0.146 0.000 2.307 118 V HA -0.155 4.013 4.120 0.080 0.000 0.245 118 V C 3.019 178.912 176.094 -0.335 0.000 1.045 118 V CA 1.349 63.487 62.300 -0.270 0.000 1.024 118 V CB -0.390 31.231 31.823 -0.337 0.000 0.651 118 V HN 0.230 nan 8.190 nan 0.000 0.449 119 V N -0.592 119.209 119.914 -0.188 0.000 2.282 119 V HA -0.343 3.824 4.120 0.080 0.000 0.249 119 V C 2.212 178.312 176.094 0.010 0.000 1.057 119 V CA 2.766 65.023 62.300 -0.072 0.000 1.032 119 V CB -0.770 31.050 31.823 -0.005 0.000 0.645 119 V HN 0.698 nan 8.190 nan 0.000 0.447 120 Y N 0.469 120.683 120.300 -0.143 0.000 2.089 120 Y HA -0.242 4.355 4.550 0.078 0.000 0.282 120 Y C 2.271 178.177 175.900 0.009 0.000 1.139 120 Y CA 1.827 59.866 58.100 -0.101 0.000 1.123 120 Y CB -0.525 37.731 38.460 -0.341 0.000 0.980 120 Y HN 0.134 nan 8.280 nan 0.000 0.493 121 L N -0.560 120.614 121.223 -0.083 0.000 2.021 121 L HA -0.352 4.035 4.340 0.080 0.000 0.215 121 L C 2.521 179.472 176.870 0.135 0.000 1.074 121 L CA 1.880 56.708 54.840 -0.020 0.000 0.760 121 L CB -1.020 41.187 42.059 0.247 0.000 0.889 121 L HN 0.348 nan 8.230 nan 0.000 0.433 122 H N -0.230 118.884 119.070 0.073 0.000 2.353 122 H HA -0.085 4.518 4.556 0.078 0.000 0.300 122 H C 2.250 177.617 175.328 0.066 0.000 1.090 122 H CA 1.043 57.221 56.048 0.217 0.000 1.327 122 H CB -0.934 28.950 29.762 0.202 0.000 1.383 122 H HN 0.313 nan 8.280 nan 0.000 0.508 123 G N 1.294 110.144 108.800 0.084 0.000 2.513 123 G HA2 -0.231 3.776 3.960 0.080 0.000 0.219 123 G HA3 -0.231 3.776 3.960 0.080 0.000 0.219 123 G C 1.349 176.181 174.900 -0.113 0.000 1.160 123 G CA 1.238 46.328 45.100 -0.017 0.000 0.767 123 G HN 0.583 nan 8.290 nan 0.000 0.571 124 I N -2.090 118.339 120.570 -0.234 0.000 3.832 124 I HA 0.543 4.761 4.170 0.080 0.000 0.324 124 I C 1.221 177.194 176.117 -0.239 0.000 1.447 124 I CA 0.063 61.219 61.300 -0.239 0.000 1.242 124 I CB -0.409 37.409 38.000 -0.303 0.000 1.212 124 I HN 0.196 nan 8.210 nan 0.000 0.415 125 G N 2.286 110.902 108.800 -0.308 0.000 2.283 125 G HA2 -0.267 3.741 3.960 0.080 0.000 0.280 125 G HA3 -0.267 3.741 3.960 0.080 0.000 0.280 125 G C -0.083 174.449 174.900 -0.614 0.000 1.029 125 G CA 0.538 45.211 45.100 -0.712 0.000 0.840 125 G HN 0.615 nan 8.290 nan 0.000 0.505 126 I N -0.400 120.152 120.570 -0.030 0.000 2.569 126 I HA 0.590 4.808 4.170 0.080 0.000 0.296 126 I C 0.145 176.610 176.117 0.580 0.000 1.028 126 I CA -0.787 60.664 61.300 0.252 0.000 1.082 126 I CB 2.507 40.585 38.000 0.130 0.000 1.264 126 I HN 0.101 nan 8.210 nan 0.000 0.429 127 T N 2.461 117.309 114.554 0.489 0.000 2.824 127 T HA 0.277 4.675 4.350 0.080 0.000 0.282 127 T C 0.517 175.403 174.700 0.310 0.000 0.993 127 T CA -0.268 62.045 62.100 0.356 0.000 0.967 127 T CB 0.888 69.820 68.868 0.106 0.000 0.960 127 T HN 0.698 nan 8.240 nan 0.000 0.441 128 H N 4.333 123.532 119.070 0.215 0.000 2.326 128 H HA 0.163 4.764 4.556 0.074 0.000 0.301 128 H C 1.608 176.957 175.328 0.035 0.000 1.081 128 H CA 2.099 58.201 56.048 0.089 0.000 1.334 128 H CB 0.133 29.885 29.762 -0.015 0.000 1.385 128 H HN 0.759 nan 8.280 nan 0.000 0.504 129 R N -1.194 119.433 120.500 0.213 0.000 3.922 129 R HA -0.198 4.190 4.340 0.080 0.000 0.447 129 R C -0.597 175.783 176.300 0.133 0.000 1.035 129 R CA 1.129 57.305 56.100 0.127 0.000 1.289 129 R CB -1.957 28.379 30.300 0.060 0.000 1.906 129 R HN 0.498 nan 8.270 nan 0.000 0.540 130 D N 0.199 120.786 120.400 0.312 0.000 3.078 130 D HA 0.266 4.954 4.640 0.080 0.000 0.363 130 D C -0.441 175.953 176.300 0.156 0.000 1.391 130 D CA -0.278 53.833 54.000 0.184 0.000 0.754 130 D CB 0.377 41.201 40.800 0.040 0.000 1.238 130 D HN 0.156 nan 8.370 nan 0.000 0.500 131 I N 2.330 122.926 120.570 0.044 0.000 2.517 131 I HA 0.153 4.371 4.170 0.080 0.000 0.285 131 I C 0.420 176.371 176.117 -0.278 0.000 1.106 131 I CA 0.532 61.705 61.300 -0.211 0.000 1.402 131 I CB 0.229 38.146 38.000 -0.139 0.000 1.399 131 I HN 0.101 nan 8.210 nan 0.000 0.535 132 K N 5.247 125.422 120.400 -0.376 0.000 2.597 132 K HA 0.428 4.796 4.320 0.080 0.000 0.282 132 K C -2.909 173.530 176.600 -0.269 0.000 0.975 132 K CA -1.538 54.387 56.287 -0.602 0.000 0.867 132 K CB 1.320 33.147 32.500 -1.122 0.000 1.465 132 K HN -0.084 nan 8.250 nan 0.000 0.417 133 P HA -0.283 nan 4.420 nan 0.000 0.217 133 P C 0.706 178.027 177.300 0.036 0.000 1.151 133 P CA 1.641 64.737 63.100 -0.008 0.000 0.849 133 P CB 0.093 31.828 31.700 0.058 0.000 0.787 134 E N -1.442 118.795 120.200 0.062 0.000 2.347 134 E HA -0.103 4.295 4.350 0.080 0.000 0.196 134 E C 0.945 177.504 176.600 -0.067 0.000 1.008 134 E CA 0.903 57.296 56.400 -0.011 0.000 0.852 134 E CB -1.106 28.543 29.700 -0.086 0.000 0.783 134 E HN 0.324 nan 8.360 nan 0.000 0.505 135 N N 0.444 119.082 118.700 -0.103 0.000 2.280 135 N HA 0.167 4.955 4.740 0.080 0.000 0.192 135 N C -0.242 175.187 175.510 -0.136 0.000 1.109 135 N CA 0.098 53.078 53.050 -0.116 0.000 0.855 135 N CB 0.713 39.124 38.487 -0.127 0.000 0.974 135 N HN 0.175 nan 8.380 nan 0.000 0.482 136 L N 1.731 122.881 121.223 -0.121 0.000 2.294 136 L HA 0.444 4.831 4.340 0.080 0.000 0.283 136 L C -0.121 176.688 176.870 -0.102 0.000 1.015 136 L CA -0.335 54.434 54.840 -0.118 0.000 0.831 136 L CB 1.371 43.350 42.059 -0.133 0.000 1.217 136 L HN -0.235 nan 8.230 nan 0.000 0.420 137 L N 3.879 125.057 121.223 -0.074 0.000 2.400 137 L HA 0.648 5.036 4.340 0.080 0.000 0.264 137 L C -0.351 176.481 176.870 -0.064 0.000 1.061 137 L CA -0.837 53.962 54.840 -0.069 0.000 0.799 137 L CB 1.648 43.677 42.059 -0.051 0.000 1.240 137 L HN 0.444 nan 8.230 nan 0.000 0.461 138 L N -0.023 121.162 121.223 -0.063 0.000 2.371 138 L HA 0.458 4.845 4.340 0.080 0.000 0.262 138 L C -1.064 175.781 176.870 -0.043 0.000 1.006 138 L CA -0.841 53.986 54.840 -0.022 0.000 0.818 138 L CB 2.136 44.190 42.059 -0.009 0.000 1.354 138 L HN 0.629 nan 8.230 nan 0.000 0.415 139 D N -0.720 119.673 120.400 -0.010 0.000 2.624 139 D HA 0.190 4.878 4.640 0.080 0.000 0.257 139 D C 0.780 177.075 176.300 -0.009 0.000 1.167 139 D CA -0.556 53.418 54.000 -0.043 0.000 1.086 139 D CB 0.284 41.074 40.800 -0.017 0.000 1.210 139 D HN 0.516 nan 8.370 nan 0.000 0.631 140 E N 0.430 120.630 120.200 0.000 0.000 2.058 140 E HA -0.265 4.132 4.350 0.080 0.000 0.194 140 E C 1.730 178.352 176.600 0.036 0.000 0.997 140 E CA 1.115 57.531 56.400 0.026 0.000 0.801 140 E CB -0.505 29.220 29.700 0.041 0.000 0.746 140 E HN 0.445 nan 8.360 nan 0.000 0.450 141 R N 0.394 120.917 120.500 0.037 0.000 2.323 141 R HA -0.051 4.337 4.340 0.080 0.000 0.198 141 R C -0.212 176.120 176.300 0.053 0.000 0.988 141 R CA 0.650 56.773 56.100 0.038 0.000 1.041 141 R CB 0.063 30.382 30.300 0.032 0.000 0.926 141 R HN 0.064 nan 8.270 nan 0.000 0.476 142 D N -0.578 119.868 120.400 0.077 0.000 2.988 142 D HA -0.132 4.556 4.640 0.080 0.000 0.221 142 D C -1.366 175.053 176.300 0.199 0.000 1.122 142 D CA 0.740 54.827 54.000 0.145 0.000 0.821 142 D CB -1.451 39.435 40.800 0.143 0.000 1.098 142 D HN 0.215 nan 8.370 nan 0.000 0.433 143 N N 0.794 119.574 118.700 0.134 0.000 2.414 143 N HA 0.260 5.048 4.740 0.080 0.000 0.256 143 N C 0.006 175.604 175.510 0.147 0.000 1.029 143 N CA -0.660 52.474 53.050 0.140 0.000 0.948 143 N CB 0.953 39.488 38.487 0.080 0.000 1.102 143 N HN 0.142 nan 8.380 nan 0.000 0.496 144 L N 2.561 123.911 121.223 0.212 0.000 2.559 144 L HA 0.039 4.427 4.340 0.080 0.000 0.282 144 L C -0.418 176.503 176.870 0.086 0.000 1.232 144 L CA 1.046 55.969 54.840 0.138 0.000 0.885 144 L CB -0.106 42.074 42.059 0.201 0.000 1.131 144 L HN 0.560 nan 8.230 nan 0.000 0.498 145 K N 6.964 127.389 120.400 0.041 0.000 2.541 145 K HA 0.446 4.814 4.320 0.080 0.000 0.250 145 K C -0.669 175.949 176.600 0.030 0.000 0.950 145 K CA -0.706 55.614 56.287 0.054 0.000 0.805 145 K CB 2.149 34.678 32.500 0.048 0.000 1.166 145 K HN 0.537 nan 8.250 nan 0.000 0.430 146 I N 2.170 122.776 120.570 0.059 0.000 2.529 146 I HA 0.047 4.265 4.170 0.080 0.000 0.284 146 I C 0.748 176.906 176.117 0.069 0.000 1.082 146 I CA 0.300 61.598 61.300 -0.003 0.000 1.406 146 I CB 1.035 39.051 38.000 0.026 0.000 1.405 146 I HN 0.652 nan 8.210 nan 0.000 0.548 147 S N 4.275 119.936 115.700 -0.065 0.000 2.588 147 S HA 0.523 5.040 4.470 0.080 0.000 0.275 147 S C -0.931 173.584 174.600 -0.141 0.000 1.130 147 S CA -0.682 57.513 58.200 -0.007 0.000 0.855 147 S CB 2.154 65.372 63.200 0.029 0.000 1.116 147 S HN 0.767 nan 8.310 nan 0.000 0.472 148 D N 0.305 120.625 120.400 -0.135 0.000 4.260 148 D HA -0.130 4.558 4.640 0.080 0.000 0.245 148 D C -1.027 174.970 176.300 -0.505 0.000 1.060 148 D CA 0.302 54.181 54.000 -0.202 0.000 1.146 148 D CB -1.457 39.240 40.800 -0.170 0.000 0.837 148 D HN 0.519 nan 8.370 nan 0.000 0.390 149 F N 0.629 120.511 119.950 -0.114 0.000 2.750 149 F HA 0.388 4.967 4.527 0.087 0.000 0.297 149 F C 2.190 177.888 175.800 -0.170 0.000 1.138 149 F CA 0.125 58.020 58.000 -0.175 0.000 1.346 149 F CB 0.794 39.745 39.000 -0.082 0.000 0.965 149 F HN 0.367 nan 8.300 nan 0.000 0.514 150 G N -0.177 108.565 108.800 -0.098 0.000 2.559 150 G HA2 -0.078 3.929 3.960 0.080 0.000 0.216 150 G HA3 -0.078 3.929 3.960 0.080 0.000 0.216 150 G C 1.217 176.064 174.900 -0.088 0.000 1.126 150 G CA 0.801 45.851 45.100 -0.084 0.000 0.778 150 G HN 0.352 nan 8.290 nan 0.000 0.543 151 L N -0.139 120.996 121.223 -0.147 0.000 2.781 151 L HA 0.479 4.867 4.340 0.080 0.000 0.245 151 L C 1.613 178.435 176.870 -0.080 0.000 1.118 151 L CA 0.050 54.823 54.840 -0.112 0.000 0.918 151 L CB 0.115 42.094 42.059 -0.134 0.000 1.246 151 L HN 0.103 nan 8.230 nan 0.000 0.526 152 A N -0.273 122.497 122.820 -0.083 0.000 2.492 152 A HA 0.459 4.826 4.320 0.080 0.000 0.236 152 A C 0.342 177.965 177.584 0.065 0.000 1.078 152 A CA 0.685 52.745 52.037 0.038 0.000 0.773 152 A CB 0.160 19.286 19.000 0.210 0.000 1.023 152 A HN 0.143 nan 8.150 nan 0.000 0.504 153 T N -0.703 113.916 114.554 0.109 0.000 3.012 153 T HA 0.435 4.832 4.350 0.080 0.000 0.330 153 T C -0.766 174.019 174.700 0.141 0.000 1.321 153 T CA 0.126 62.278 62.100 0.087 0.000 1.067 153 T CB 0.907 69.814 68.868 0.066 0.000 1.235 153 T HN 1.867 nan 8.240 nan 0.000 0.479 154 V N 4.732 124.692 119.914 0.077 0.000 2.614 154 V HA 0.610 4.778 4.120 0.080 0.000 0.291 154 V C 0.521 176.663 176.094 0.080 0.000 1.049 154 V CA 0.069 62.395 62.300 0.042 0.000 1.038 154 V CB 0.205 32.020 31.823 -0.012 0.000 0.980 154 V HN 0.889 nan 8.190 nan 0.000 0.481 155 F N 2.216 122.176 119.950 0.018 0.000 2.706 155 F HA 0.570 5.146 4.527 0.082 0.000 0.308 155 F C 0.744 176.558 175.800 0.025 0.000 1.095 155 F CA -0.608 57.397 58.000 0.008 0.000 1.244 155 F CB 0.154 39.151 39.000 -0.005 0.000 1.063 155 F HN 0.513 nan 8.300 nan 0.000 0.582 156 R N 0.802 120.975 120.500 -0.545 0.000 2.514 156 R HA 0.375 4.763 4.340 0.080 0.000 0.296 156 R C -2.437 173.779 176.300 -0.141 0.000 1.012 156 R CA -0.636 55.266 56.100 -0.331 0.000 0.897 156 R CB 1.651 31.645 30.300 -0.510 0.000 1.184 156 R HN 0.255 nan 8.270 nan 0.000 0.440 157 Y N 3.777 123.982 120.300 -0.157 0.000 2.386 157 Y HA 0.220 4.817 4.550 0.079 0.000 0.334 157 Y C -0.240 175.612 175.900 -0.080 0.000 1.002 157 Y CA -0.521 57.510 58.100 -0.116 0.000 1.068 157 Y CB 1.577 39.984 38.460 -0.089 0.000 1.203 157 Y HN 0.926 nan 8.280 nan 0.000 0.443 158 N N 4.266 122.715 118.700 -0.420 0.000 2.735 158 N HA -0.321 4.467 4.740 0.080 0.000 0.248 158 N C -0.409 175.033 175.510 -0.114 0.000 1.083 158 N CA 0.854 53.760 53.050 -0.241 0.000 0.703 158 N CB -0.859 37.561 38.487 -0.112 0.000 1.005 158 N HN 0.830 nan 8.380 nan 0.000 0.550 159 N N -1.024 117.604 118.700 -0.120 0.000 2.741 159 N HA -0.186 4.602 4.740 0.080 0.000 0.250 159 N C -1.289 174.205 175.510 -0.026 0.000 1.115 159 N CA 1.003 54.011 53.050 -0.069 0.000 0.724 159 N CB -0.169 38.285 38.487 -0.055 0.000 1.090 159 N HN 0.325 nan 8.380 nan 0.000 0.558 160 R N 1.052 121.545 120.500 -0.012 0.000 2.360 160 R HA 0.250 4.638 4.340 0.080 0.000 0.318 160 R C 0.044 176.367 176.300 0.038 0.000 0.950 160 R CA -0.478 55.636 56.100 0.023 0.000 0.837 160 R CB 1.059 31.382 30.300 0.038 0.000 1.165 160 R HN 0.410 nan 8.270 nan 0.000 0.458 161 E N 2.513 122.756 120.200 0.071 0.000 2.390 161 E HA 0.148 4.546 4.350 0.080 0.000 0.261 161 E C -0.640 176.023 176.600 0.104 0.000 1.076 161 E CA -0.357 56.124 56.400 0.134 0.000 0.905 161 E CB 1.046 30.875 29.700 0.216 0.000 0.984 161 E HN 0.326 nan 8.360 nan 0.000 0.427 162 R N 4.546 125.123 120.500 0.128 0.000 2.502 162 R HA 0.296 4.684 4.340 0.080 0.000 0.300 162 R C -1.002 175.301 176.300 0.005 0.000 0.984 162 R CA -0.641 55.488 56.100 0.048 0.000 0.882 162 R CB 0.752 31.077 30.300 0.041 0.000 1.180 162 R HN 0.549 nan 8.270 nan 0.000 0.444 163 L N 5.326 126.487 121.223 -0.104 0.000 2.426 163 L HA 0.245 4.633 4.340 0.080 0.000 0.271 163 L C 0.070 176.782 176.870 -0.263 0.000 1.169 163 L CA -0.196 54.504 54.840 -0.233 0.000 0.836 163 L CB 0.546 42.426 42.059 -0.299 0.000 1.112 163 L HN 0.480 nan 8.230 nan 0.000 0.465 164 L N 2.946 123.925 121.223 -0.407 0.000 2.387 164 L HA 0.396 4.784 4.340 0.080 0.000 0.266 164 L C 0.693 176.984 176.870 -0.965 0.000 1.059 164 L CA -0.437 54.092 54.840 -0.518 0.000 0.801 164 L CB 1.123 42.992 42.059 -0.318 0.000 1.223 164 L HN 0.772 nan 8.230 nan 0.000 0.456 165 N N 0.098 118.415 118.700 -0.638 0.000 2.008 165 N HA -0.035 4.753 4.740 0.080 0.000 0.228 165 N C -0.037 175.365 175.510 -0.180 0.000 1.375 165 N CA -0.333 52.416 53.050 -0.500 0.000 0.856 165 N CB 0.518 38.841 38.487 -0.273 0.000 1.096 165 N HN 0.508 nan 8.380 nan 0.000 0.489 166 K N 1.686 122.027 120.400 -0.097 0.000 2.339 166 K HA 0.226 4.593 4.320 0.080 0.000 0.286 166 K C -0.432 176.267 176.600 0.166 0.000 1.050 166 K CA -0.208 56.097 56.287 0.030 0.000 0.956 166 K CB 0.666 33.174 32.500 0.014 0.000 0.990 166 K HN 0.061 nan 8.250 nan 0.000 0.475 167 M N 5.367 125.045 119.600 0.131 0.000 2.108 167 M HA 0.243 4.771 4.480 0.080 0.000 0.354 167 M C -0.750 175.594 176.300 0.073 0.000 1.229 167 M CA -0.629 54.748 55.300 0.128 0.000 1.081 167 M CB 0.573 33.222 32.600 0.080 0.000 1.606 167 M HN 0.818 nan 8.290 nan 0.000 0.467 168 C N 0.838 120.177 119.300 0.065 0.000 3.307 168 C HA 1.017 5.524 4.460 0.080 0.000 0.333 168 C C 0.079 175.090 174.990 0.036 0.000 1.291 168 C CA -0.104 58.939 59.018 0.042 0.000 1.273 168 C CB 0.963 28.726 27.740 0.037 0.000 1.580 168 C HN 1.161 nan 8.230 nan 0.000 0.481 169 G N 0.962 109.783 108.800 0.034 0.000 2.233 169 G HA2 0.488 4.495 3.960 0.080 0.000 0.162 169 G HA3 0.488 4.495 3.960 0.080 0.000 0.162 169 G C -0.886 174.053 174.900 0.064 0.000 1.327 169 G CA 0.180 45.310 45.100 0.049 0.000 1.187 169 G HN 1.695 nan 8.290 nan 0.000 0.479 170 T N 1.465 116.087 114.554 0.113 0.000 3.031 170 T HA 0.511 4.908 4.350 0.080 0.000 0.305 170 T C 1.567 176.390 174.700 0.205 0.000 0.985 170 T CA -0.245 61.949 62.100 0.157 0.000 1.008 170 T CB 1.591 70.573 68.868 0.190 0.000 1.005 170 T HN 0.655 nan 8.240 nan 0.000 0.444 171 L N 2.197 123.499 121.223 0.132 0.000 2.082 171 L HA -0.192 4.195 4.340 0.080 0.000 0.223 171 L C -0.699 176.252 176.870 0.135 0.000 1.086 171 L CA 2.041 56.942 54.840 0.102 0.000 0.793 171 L CB -1.302 40.798 42.059 0.069 0.000 0.896 171 L HN 0.467 nan 8.230 nan 0.000 0.441 172 P HA -0.127 nan 4.420 nan 0.000 0.225 172 P C 0.742 178.001 177.300 -0.068 0.000 1.156 172 P CA 1.278 64.376 63.100 -0.002 0.000 0.787 172 P CB 0.041 31.617 31.700 -0.206 0.000 0.802 173 Y N -2.293 118.106 120.300 0.166 0.000 2.449 173 Y HA 0.171 4.746 4.550 0.042 0.000 0.254 173 Y C 1.253 177.323 175.900 0.283 0.000 1.140 173 Y CA -0.343 57.885 58.100 0.212 0.000 1.272 173 Y CB -0.315 38.221 38.460 0.125 0.000 1.114 173 Y HN -0.253 nan 8.280 nan 0.000 0.525 174 V N 1.154 121.240 119.914 0.286 0.000 2.924 174 V HA 0.530 4.698 4.120 0.080 0.000 0.305 174 V C 0.359 176.357 176.094 -0.160 0.000 1.073 174 V CA -0.749 61.598 62.300 0.079 0.000 1.098 174 V CB 0.813 32.624 31.823 -0.020 0.000 1.000 174 V HN 0.223 nan 8.190 nan 0.000 0.484 175 A N 7.416 129.953 122.820 -0.471 0.000 2.316 175 A HA 0.608 4.976 4.320 0.080 0.000 0.284 175 A C -1.183 175.861 177.584 -0.900 0.000 1.115 175 A CA -1.137 50.209 52.037 -1.152 0.000 0.812 175 A CB 0.540 19.080 19.000 -0.767 0.000 1.064 175 A HN 0.756 nan 8.150 nan 0.000 0.489 176 P HA -0.237 nan 4.420 nan 0.000 0.216 176 P C 0.920 177.964 177.300 -0.427 0.000 1.150 176 P CA 1.649 64.349 63.100 -0.668 0.000 0.843 176 P CB 0.083 31.408 31.700 -0.625 0.000 0.787 177 E N 0.432 120.385 120.200 -0.412 0.000 2.409 177 E HA -0.124 4.273 4.350 0.080 0.000 0.198 177 E C 1.981 178.407 176.600 -0.290 0.000 1.024 177 E CA 0.415 56.661 56.400 -0.256 0.000 0.861 177 E CB -1.100 28.499 29.700 -0.169 0.000 0.788 177 E HN 0.328 nan 8.360 nan 0.000 0.521 178 L N 0.193 121.121 121.223 -0.491 0.000 2.554 178 L HA 0.137 4.525 4.340 0.080 0.000 0.226 178 L C 1.705 178.469 176.870 -0.177 0.000 1.137 178 L CA 0.254 54.786 54.840 -0.514 0.000 0.863 178 L CB 0.148 41.794 42.059 -0.688 0.000 0.985 178 L HN 0.062 nan 8.230 nan 0.000 0.451 179 L N -0.971 120.144 121.223 -0.181 0.000 2.766 179 L HA 0.163 4.550 4.340 0.080 0.000 0.242 179 L C 1.557 178.383 176.870 -0.075 0.000 1.136 179 L CA 0.102 54.874 54.840 -0.113 0.000 0.933 179 L CB 0.240 42.208 42.059 -0.152 0.000 1.241 179 L HN 0.099 nan 8.230 nan 0.000 0.522 180 K N -0.358 120.002 120.400 -0.067 0.000 2.517 180 K HA 0.211 4.578 4.320 0.080 0.000 0.210 180 K C 0.021 176.622 176.600 0.001 0.000 1.166 180 K CA -0.201 56.065 56.287 -0.036 0.000 1.030 180 K CB 0.964 33.433 32.500 -0.053 0.000 0.974 180 K HN -0.041 nan 8.250 nan 0.000 0.585 181 R N 0.082 120.607 120.500 0.041 0.000 2.854 181 R HA 0.287 4.675 4.340 0.080 0.000 0.271 181 R C 0.307 176.672 176.300 0.109 0.000 0.994 181 R CA -0.636 55.512 56.100 0.081 0.000 0.945 181 R CB 1.100 31.476 30.300 0.126 0.000 1.194 181 R HN -0.004 nan 8.270 nan 0.000 0.476 182 R N 0.357 120.884 120.500 0.046 0.000 2.140 182 R HA 0.104 4.492 4.340 0.080 0.000 0.213 182 R C -0.352 175.889 176.300 -0.098 0.000 1.059 182 R CA 1.127 57.224 56.100 -0.005 0.000 1.000 182 R CB 0.633 30.915 30.300 -0.030 0.000 0.910 182 R HN 0.569 nan 8.270 nan 0.000 0.455 183 E N -0.607 119.525 120.200 -0.114 0.000 2.343 183 E HA 0.345 4.743 4.350 0.080 0.000 0.270 183 E C -1.535 174.941 176.600 -0.205 0.000 0.895 183 E CA -0.873 55.329 56.400 -0.330 0.000 0.767 183 E CB 2.082 31.633 29.700 -0.249 0.000 1.248 183 E HN 0.057 nan 8.360 nan 0.000 0.440 184 F N -2.021 117.855 119.950 -0.123 0.000 2.678 184 F HA 0.386 4.965 4.527 0.086 0.000 0.308 184 F C -0.672 175.029 175.800 -0.165 0.000 1.118 184 F CA -1.188 56.737 58.000 -0.124 0.000 0.959 184 F CB 0.639 39.598 39.000 -0.068 0.000 1.305 184 F HN 0.306 nan 8.300 nan 0.000 0.443 185 H N 1.317 120.502 119.070 0.192 0.000 2.732 185 H HA 0.449 5.052 4.556 0.078 0.000 0.351 185 H C 0.674 176.035 175.328 0.054 0.000 1.090 185 H CA 0.715 56.804 56.048 0.069 0.000 1.431 185 H CB 1.944 31.722 29.762 0.028 0.000 1.447 185 H HN 0.951 nan 8.280 nan 0.000 0.582 186 A N 3.747 126.547 122.820 -0.034 0.000 1.874 186 A HA -0.110 4.258 4.320 0.080 0.000 0.214 186 A C 2.132 179.510 177.584 -0.344 0.000 1.189 186 A CA 1.016 52.918 52.037 -0.225 0.000 0.615 186 A CB -0.240 18.444 19.000 -0.527 0.000 0.830 186 A HN 0.821 nan 8.150 nan 0.000 0.443 187 E N -0.218 119.646 120.200 -0.561 0.000 2.065 187 E HA -0.210 4.187 4.350 0.080 0.000 0.201 187 E C -0.571 176.023 176.600 -0.011 0.000 1.016 187 E CA 1.885 58.045 56.400 -0.400 0.000 0.818 187 E CB -1.143 28.379 29.700 -0.297 0.000 0.749 187 E HN 0.469 nan 8.360 nan 0.000 0.453 188 P HA -0.125 nan 4.420 nan 0.000 0.218 188 P C 1.365 178.743 177.300 0.130 0.000 1.148 188 P CA 0.895 64.054 63.100 0.099 0.000 0.822 188 P CB 0.110 31.863 31.700 0.089 0.000 0.784 189 V N 0.108 120.060 119.914 0.062 0.000 2.515 189 V HA -0.187 3.980 4.120 0.080 0.000 0.250 189 V C 1.842 178.028 176.094 0.153 0.000 1.058 189 V CA 1.912 64.238 62.300 0.043 0.000 1.064 189 V CB -1.011 30.768 31.823 -0.074 0.000 0.675 189 V HN 0.115 nan 8.190 nan 0.000 0.461 190 D N -0.334 120.166 120.400 0.166 0.000 2.234 190 D HA -0.062 4.626 4.640 0.080 0.000 0.205 190 D C 2.120 178.545 176.300 0.208 0.000 0.962 190 D CA 0.812 54.936 54.000 0.205 0.000 0.855 190 D CB 0.192 41.161 40.800 0.281 0.000 0.951 190 D HN 0.302 nan 8.370 nan 0.000 0.500 191 V N 0.735 120.785 119.914 0.228 0.000 2.379 191 V HA -0.162 4.006 4.120 0.080 0.000 0.245 191 V C 2.173 178.426 176.094 0.266 0.000 1.044 191 V CA 1.024 63.454 62.300 0.216 0.000 1.036 191 V CB -0.336 31.609 31.823 0.203 0.000 0.664 191 V HN 0.394 nan 8.190 nan 0.000 0.453 192 W N 0.723 122.095 121.300 0.119 0.000 2.338 192 W HA -0.208 4.486 4.660 0.057 0.000 0.304 192 W C 2.521 179.129 176.519 0.148 0.000 1.212 192 W CA 2.030 59.454 57.345 0.131 0.000 1.264 192 W CB -0.453 29.067 29.460 0.100 0.000 1.142 192 W HN 0.289 nan 8.180 nan 0.000 0.512 193 S N 0.310 116.253 115.700 0.405 0.000 2.351 193 S HA -0.242 4.276 4.470 0.080 0.000 0.220 193 S C 1.910 176.641 174.600 0.218 0.000 1.035 193 S CA 2.039 60.434 58.200 0.325 0.000 1.031 193 S CB -0.979 62.369 63.200 0.246 0.000 0.928 193 S HN 0.357 nan 8.310 nan 0.000 0.433 194 C N 1.155 120.566 119.300 0.185 0.000 2.401 194 C HA -0.079 4.429 4.460 0.080 0.000 0.276 194 C C 2.848 178.001 174.990 0.271 0.000 1.233 194 C CA 0.561 59.709 59.018 0.215 0.000 1.753 194 C CB -1.884 25.958 27.740 0.170 0.000 2.029 194 C HN 0.754 nan 8.230 nan 0.000 0.478 195 G N 0.758 109.648 108.800 0.150 0.000 2.446 195 G HA2 -0.161 3.847 3.960 0.080 0.000 0.217 195 G HA3 -0.161 3.847 3.960 0.080 0.000 0.217 195 G C 1.356 176.171 174.900 -0.142 0.000 1.168 195 G CA 0.811 45.901 45.100 -0.017 0.000 0.771 195 G HN 0.418 nan 8.290 nan 0.000 0.551 196 I N 0.982 121.448 120.570 -0.173 0.000 2.361 196 I HA -0.094 4.124 4.170 0.080 0.000 0.251 196 I C 2.856 178.904 176.117 -0.114 0.000 1.133 196 I CA 0.672 61.833 61.300 -0.231 0.000 1.413 196 I CB -0.966 36.916 38.000 -0.197 0.000 1.073 196 I HN 0.034 nan 8.210 nan 0.000 0.424 197 V N 0.710 120.663 119.914 0.066 0.000 2.515 197 V HA -0.203 3.965 4.120 0.080 0.000 0.250 197 V C 2.492 178.593 176.094 0.012 0.000 1.058 197 V CA 1.020 63.380 62.300 0.100 0.000 1.064 197 V CB -0.299 31.614 31.823 0.150 0.000 0.675 197 V HN 0.379 nan 8.190 nan 0.000 0.461 198 L N 0.746 121.960 121.223 -0.015 0.000 2.056 198 L HA -0.169 4.218 4.340 0.080 0.000 0.207 198 L C 2.783 179.525 176.870 -0.213 0.000 1.078 198 L CA 2.554 57.308 54.840 -0.143 0.000 0.749 198 L CB -0.644 41.190 42.059 -0.375 0.000 0.901 198 L HN 0.648 nan 8.230 nan 0.000 0.433 199 T N -2.868 111.540 114.554 -0.243 0.000 2.821 199 T HA -0.087 4.310 4.350 0.080 0.000 0.267 199 T C 1.912 176.422 174.700 -0.317 0.000 1.046 199 T CA 0.925 62.842 62.100 -0.304 0.000 1.139 199 T CB -0.441 68.197 68.868 -0.384 0.000 0.871 199 T HN 0.360 nan 8.240 nan 0.000 0.454 200 A N 1.814 124.469 122.820 -0.276 0.000 1.902 200 A HA 0.093 4.461 4.320 0.080 0.000 0.217 200 A C 2.561 180.025 177.584 -0.200 0.000 1.181 200 A CA 1.731 53.615 52.037 -0.255 0.000 0.623 200 A CB -0.796 18.093 19.000 -0.185 0.000 0.818 200 A HN 0.572 nan 8.150 nan 0.000 0.443 201 M N -0.796 118.721 119.600 -0.139 0.000 2.175 201 M HA -0.032 4.496 4.480 0.080 0.000 0.264 201 M C 1.923 178.165 176.300 -0.097 0.000 1.063 201 M CA 1.227 56.476 55.300 -0.085 0.000 1.119 201 M CB -0.398 32.203 32.600 0.001 0.000 1.377 201 M HN 0.348 nan 8.290 nan 0.000 0.415 202 L N -0.928 120.209 121.223 -0.143 0.000 2.341 202 L HA 0.014 4.401 4.340 0.080 0.000 0.214 202 L C 2.118 178.890 176.870 -0.164 0.000 1.115 202 L CA 0.567 55.319 54.840 -0.146 0.000 0.820 202 L CB -0.361 41.580 42.059 -0.197 0.000 0.944 202 L HN 0.251 nan 8.230 nan 0.000 0.452 203 A N -1.424 121.267 122.820 -0.216 0.000 2.498 203 A HA 0.452 4.819 4.320 0.080 0.000 0.238 203 A C 1.611 179.056 177.584 -0.231 0.000 1.225 203 A CA 0.555 52.451 52.037 -0.236 0.000 0.978 203 A CB 0.410 19.212 19.000 -0.331 0.000 1.142 203 A HN 0.350 nan 8.150 nan 0.000 0.552 204 G N 0.402 109.066 108.800 -0.227 0.000 2.189 204 G HA2 -0.292 3.716 3.960 0.080 0.000 0.267 204 G HA3 -0.292 3.716 3.960 0.080 0.000 0.267 204 G C -0.021 174.726 174.900 -0.255 0.000 0.975 204 G CA 1.029 45.995 45.100 -0.223 0.000 0.644 204 G HN 1.219 nan 8.290 nan 0.000 0.537 205 E N -0.809 119.207 120.200 -0.307 0.000 2.393 205 E HA 0.745 5.143 4.350 0.080 0.000 0.273 205 E C -0.428 175.917 176.600 -0.426 0.000 0.918 205 E CA -1.435 54.771 56.400 -0.324 0.000 0.773 205 E CB 1.333 30.854 29.700 -0.298 0.000 1.275 205 E HN 0.169 nan 8.360 nan 0.000 0.451 206 L N 2.659 123.633 121.223 -0.415 0.000 2.292 206 L HA 0.298 4.685 4.340 0.080 0.000 0.284 206 L C -1.262 175.223 176.870 -0.641 0.000 1.065 206 L CA -1.846 52.668 54.840 -0.543 0.000 0.806 206 L CB 1.121 42.906 42.059 -0.456 0.000 1.175 206 L HN 0.646 nan 8.230 nan 0.000 0.431 207 P HA -0.129 nan 4.420 nan 0.000 0.218 207 P C -0.764 176.200 177.300 -0.559 0.000 1.148 207 P CA 1.343 63.795 63.100 -1.081 0.000 0.822 207 P CB 0.114 30.704 31.700 -1.849 0.000 0.784 208 W N -2.708 118.529 121.300 -0.106 0.000 3.161 208 W HA 0.307 4.993 4.660 0.044 0.000 0.314 208 W C -0.301 176.177 176.519 -0.068 0.000 1.245 208 W CA -0.874 56.449 57.345 -0.037 0.000 1.191 208 W CB -0.571 28.925 29.460 0.061 0.000 1.392 208 W HN -0.422 nan 8.180 nan 0.000 0.568 209 D N 0.826 121.371 120.400 0.242 0.000 2.178 209 D HA -0.050 4.638 4.640 0.080 0.000 0.202 209 D C 0.329 176.727 176.300 0.164 0.000 0.974 209 D CA 1.852 55.933 54.000 0.136 0.000 0.841 209 D CB 0.285 41.138 40.800 0.089 0.000 0.953 209 D HN 0.478 nan 8.370 nan 0.000 0.478 210 Q N -1.638 118.281 119.800 0.199 0.000 2.545 210 Q HA 0.282 4.669 4.340 0.080 0.000 0.273 210 Q C -3.070 172.742 176.000 -0.314 0.000 0.975 210 Q CA -1.642 54.181 55.803 0.033 0.000 0.876 210 Q CB 1.819 30.534 28.738 -0.038 0.000 1.472 210 Q HN -0.209 nan 8.270 nan 0.000 0.389 211 P HA 0.026 nan 4.420 nan 0.000 0.244 211 P C -0.919 175.714 177.300 -1.112 0.000 1.769 211 P CA 0.315 62.562 63.100 -1.422 0.000 1.102 211 P CB -0.078 30.990 31.700 -1.053 0.000 1.937 212 S N 0.426 115.693 115.700 -0.723 0.000 2.540 212 S HA 0.320 4.838 4.470 0.080 0.000 0.275 212 S C 0.420 175.049 174.600 0.048 0.000 1.123 212 S CA -0.662 57.394 58.200 -0.240 0.000 0.907 212 S CB 1.405 64.514 63.200 -0.151 0.000 1.081 212 S HN -0.109 nan 8.310 nan 0.000 0.476 213 D N 2.088 122.571 120.400 0.138 0.000 2.221 213 D HA -0.115 4.573 4.640 0.080 0.000 0.204 213 D C 2.036 178.389 176.300 0.088 0.000 0.982 213 D CA 1.912 55.998 54.000 0.143 0.000 0.857 213 D CB -0.235 40.613 40.800 0.080 0.000 0.934 213 D HN 0.708 nan 8.370 nan 0.000 0.475 214 S N -1.067 114.664 115.700 0.052 0.000 2.500 214 S HA -0.114 4.404 4.470 0.080 0.000 0.239 214 S C 1.105 175.740 174.600 0.058 0.000 0.989 214 S CA -0.077 58.148 58.200 0.042 0.000 0.951 214 S CB -0.527 62.685 63.200 0.021 0.000 0.759 214 S HN 0.309 nan 8.310 nan 0.000 0.523 215 C N 3.341 122.689 119.300 0.080 0.000 2.285 215 C HA 0.479 4.987 4.460 0.080 0.000 0.335 215 C C 1.735 176.820 174.990 0.158 0.000 1.267 215 C CA -0.871 58.214 59.018 0.112 0.000 1.762 215 C CB 0.684 28.489 27.740 0.108 0.000 2.365 215 C HN 0.697 nan 8.230 nan 0.000 0.527 216 Q N 3.277 123.162 119.800 0.142 0.000 1.943 216 Q HA -0.227 4.160 4.340 0.080 0.000 0.213 216 Q C 1.728 177.850 176.000 0.203 0.000 1.017 216 Q CA 2.204 58.093 55.803 0.144 0.000 0.874 216 Q CB -0.574 28.236 28.738 0.120 0.000 0.960 216 Q HN 0.761 nan 8.270 nan 0.000 0.417 217 E N -0.705 119.653 120.200 0.264 0.000 2.187 217 E HA -0.200 4.197 4.350 0.080 0.000 0.199 217 E C 1.831 178.759 176.600 0.546 0.000 1.004 217 E CA 1.199 57.832 56.400 0.390 0.000 0.813 217 E CB -0.338 29.606 29.700 0.406 0.000 0.736 217 E HN 0.578 nan 8.360 nan 0.000 0.468 218 Y N 0.740 121.201 120.300 0.267 0.000 2.220 218 Y HA -0.105 4.501 4.550 0.093 0.000 0.291 218 Y C 2.508 178.460 175.900 0.087 0.000 1.129 218 Y CA 1.643 59.740 58.100 -0.005 0.000 1.161 218 Y CB -0.316 37.932 38.460 -0.353 0.000 0.997 218 Y HN -0.066 nan 8.280 nan 0.000 0.522 219 S N 0.142 115.864 115.700 0.038 0.000 2.383 219 S HA -0.163 4.354 4.470 0.080 0.000 0.227 219 S C 1.542 176.128 174.600 -0.024 0.000 1.026 219 S CA 1.302 59.471 58.200 -0.052 0.000 0.981 219 S CB -0.296 62.919 63.200 0.025 0.000 0.818 219 S HN 0.524 nan 8.310 nan 0.000 0.472 220 D N 0.622 121.073 120.400 0.085 0.000 2.097 220 D HA -0.112 4.575 4.640 0.080 0.000 0.195 220 D C 1.590 177.937 176.300 0.079 0.000 0.989 220 D CA 0.734 54.787 54.000 0.088 0.000 0.827 220 D CB -0.335 40.552 40.800 0.144 0.000 0.966 220 D HN 0.557 nan 8.370 nan 0.000 0.456 221 W N 2.382 123.672 121.300 -0.015 0.000 2.363 221 W HA -0.172 4.544 4.660 0.094 0.000 0.296 221 W C 1.497 177.881 176.519 -0.226 0.000 1.212 221 W CA 0.995 58.271 57.345 -0.115 0.000 1.260 221 W CB -0.046 29.460 29.460 0.076 0.000 1.131 221 W HN -0.042 nan 8.180 nan 0.000 0.530 222 K N 0.433 120.639 120.400 -0.323 0.000 2.147 222 K HA -0.164 4.204 4.320 0.080 0.000 0.205 222 K C 1.632 178.029 176.600 -0.338 0.000 1.049 222 K CA 1.700 57.721 56.287 -0.442 0.000 0.936 222 K CB -0.301 31.970 32.500 -0.383 0.000 0.722 222 K HN 0.258 nan 8.250 nan 0.000 0.446 223 E N 0.764 120.827 120.200 -0.228 0.000 2.502 223 E HA -0.002 4.396 4.350 0.080 0.000 0.194 223 E C -0.386 176.104 176.600 -0.185 0.000 1.062 223 E CA 0.053 56.357 56.400 -0.160 0.000 0.867 223 E CB 0.197 29.851 29.700 -0.076 0.000 0.888 223 E HN 0.141 nan 8.360 nan 0.000 0.510 224 K N 0.520 120.743 120.400 -0.295 0.000 3.230 224 K HA -0.190 4.178 4.320 0.080 0.000 0.285 224 K C -0.600 175.889 176.600 -0.184 0.000 1.196 224 K CA 0.584 56.692 56.287 -0.298 0.000 0.838 224 K CB -1.610 30.727 32.500 -0.271 0.000 1.262 224 K HN 0.132 nan 8.250 nan 0.000 0.492 225 K N 1.600 121.882 120.400 -0.198 0.000 2.480 225 K HA 0.024 4.392 4.320 0.080 0.000 0.241 225 K C 1.356 177.676 176.600 -0.465 0.000 1.261 225 K CA 0.486 56.505 56.287 -0.446 0.000 1.193 225 K CB -0.040 32.191 32.500 -0.450 0.000 1.598 225 K HN 0.285 nan 8.250 nan 0.000 0.278 226 T N -2.091 112.344 114.554 -0.200 0.000 3.160 226 T HA -0.075 4.323 4.350 0.080 0.000 0.257 226 T C 0.704 175.453 174.700 0.083 0.000 1.147 226 T CA -0.110 62.026 62.100 0.061 0.000 1.064 226 T CB -0.531 68.410 68.868 0.122 0.000 0.949 226 T HN 0.346 nan 8.240 nan 0.000 0.526 227 Y N 0.300 120.695 120.300 0.158 0.000 2.357 227 Y HA 0.526 5.125 4.550 0.083 0.000 0.340 227 Y C 1.404 177.370 175.900 0.110 0.000 1.260 227 Y CA -2.486 55.681 58.100 0.111 0.000 1.425 227 Y CB 0.015 38.518 38.460 0.070 0.000 1.326 227 Y HN -0.049 nan 8.280 nan 0.000 0.580 228 L N -1.713 119.706 121.223 0.326 0.000 4.580 228 L HA -0.539 3.849 4.340 0.080 0.000 0.399 228 L C 0.750 177.684 176.870 0.107 0.000 2.715 228 L CA 2.064 57.028 54.840 0.207 0.000 0.813 228 L CB -1.381 40.832 42.059 0.257 0.000 2.184 228 L HN 0.814 nan 8.230 nan 0.000 0.575 229 N N 0.734 119.488 118.700 0.090 0.000 2.202 229 N HA -0.017 4.771 4.740 0.080 0.000 0.218 229 N C -1.406 174.047 175.510 -0.094 0.000 1.328 229 N CA -0.351 52.707 53.050 0.014 0.000 0.884 229 N CB -0.525 37.998 38.487 0.061 0.000 1.106 229 N HN 0.164 nan 8.380 nan 0.000 0.439 230 P HA -0.182 nan 4.420 nan 0.000 0.218 230 P C 0.350 177.288 177.300 -0.603 0.000 1.147 230 P CA 1.826 64.586 63.100 -0.566 0.000 0.827 230 P CB -0.106 31.065 31.700 -0.882 0.000 0.778 231 W N 0.387 121.631 121.300 -0.093 0.000 3.180 231 W HA 0.249 4.955 4.660 0.077 0.000 0.254 231 W C 2.329 178.818 176.519 -0.049 0.000 1.318 231 W CA -0.197 57.099 57.345 -0.083 0.000 1.608 231 W CB -0.730 28.728 29.460 -0.003 0.000 1.124 231 W HN -0.010 nan 8.180 nan 0.000 0.694 232 K N 1.469 121.913 120.400 0.074 0.000 2.217 232 K HA -0.131 4.237 4.320 0.080 0.000 0.202 232 K C 1.342 177.951 176.600 0.015 0.000 1.051 232 K CA 1.092 57.419 56.287 0.066 0.000 0.952 232 K CB 0.060 32.592 32.500 0.053 0.000 0.736 232 K HN 0.059 nan 8.250 nan 0.000 0.453 233 K N 0.254 120.628 120.400 -0.044 0.000 2.432 233 K HA 0.118 4.485 4.320 0.080 0.000 0.196 233 K C 0.251 176.815 176.600 -0.061 0.000 1.038 233 K CA 0.354 56.602 56.287 -0.064 0.000 0.986 233 K CB 0.268 32.699 32.500 -0.115 0.000 0.782 233 K HN 0.122 nan 8.250 nan 0.000 0.485 234 I N 1.527 122.070 120.570 -0.044 0.000 2.331 234 I HA 0.026 4.244 4.170 0.080 0.000 0.292 234 I C 0.295 176.393 176.117 -0.032 0.000 0.998 234 I CA -0.747 60.518 61.300 -0.059 0.000 1.267 234 I CB 0.935 38.900 38.000 -0.058 0.000 1.386 234 I HN 0.119 nan 8.210 nan 0.000 0.476 235 D N 4.000 124.366 120.400 -0.056 0.000 2.400 235 D HA -0.044 4.644 4.640 0.080 0.000 0.238 235 D C 1.258 177.538 176.300 -0.035 0.000 1.157 235 D CA 0.112 54.097 54.000 -0.025 0.000 0.889 235 D CB 1.261 42.058 40.800 -0.005 0.000 1.199 235 D HN 0.680 nan 8.370 nan 0.000 0.436 236 S N 2.690 118.396 115.700 0.010 0.000 2.400 236 S HA -0.190 4.328 4.470 0.080 0.000 0.232 236 S C 1.915 176.523 174.600 0.014 0.000 1.025 236 S CA 1.104 59.320 58.200 0.026 0.000 0.993 236 S CB -0.288 62.938 63.200 0.044 0.000 0.808 236 S HN 0.563 nan 8.310 nan 0.000 0.478 237 A N 3.731 126.564 122.820 0.022 0.000 1.828 237 A HA 0.051 4.419 4.320 0.080 0.000 0.215 237 A C 0.504 178.027 177.584 -0.103 0.000 1.203 237 A CA 1.467 53.549 52.037 0.075 0.000 0.614 237 A CB -1.779 17.371 19.000 0.250 0.000 0.844 237 A HN 0.601 nan 8.150 nan 0.000 0.445 238 P HA -0.115 nan 4.420 nan 0.000 0.222 238 P C 1.442 178.440 177.300 -0.503 0.000 1.147 238 P CA 0.921 63.372 63.100 -1.082 0.000 0.790 238 P CB -0.102 30.491 31.700 -1.846 0.000 0.780 239 L N 0.233 121.303 121.223 -0.255 0.000 2.156 239 L HA 0.065 4.453 4.340 0.080 0.000 0.208 239 L C 2.427 179.296 176.870 -0.001 0.000 1.095 239 L CA 1.535 56.312 54.840 -0.104 0.000 0.770 239 L CB -1.583 40.478 42.059 0.004 0.000 0.914 239 L HN -0.097 nan 8.230 nan 0.000 0.439 240 A N -0.718 122.128 122.820 0.044 0.000 1.969 240 A HA -0.161 4.206 4.320 0.080 0.000 0.218 240 A C 2.176 179.818 177.584 0.098 0.000 1.169 240 A CA 1.656 53.769 52.037 0.127 0.000 0.635 240 A CB -0.816 18.239 19.000 0.092 0.000 0.810 240 A HN 0.458 nan 8.150 nan 0.000 0.445 241 L N -0.363 120.874 121.223 0.024 0.000 2.141 241 L HA -0.005 4.383 4.340 0.080 0.000 0.209 241 L C 2.082 178.954 176.870 0.002 0.000 1.094 241 L CA 1.484 56.348 54.840 0.040 0.000 0.763 241 L CB -0.442 41.635 42.059 0.031 0.000 0.908 241 L HN 0.376 nan 8.230 nan 0.000 0.437 242 L N -1.452 119.724 121.223 -0.078 0.000 2.156 242 L HA -0.157 4.231 4.340 0.080 0.000 0.208 242 L C 2.552 179.459 176.870 0.062 0.000 1.095 242 L CA 0.597 55.383 54.840 -0.090 0.000 0.770 242 L CB -0.894 41.051 42.059 -0.190 0.000 0.914 242 L HN 0.364 nan 8.230 nan 0.000 0.439 243 H N 0.822 119.962 119.070 0.116 0.000 2.421 243 H HA -0.112 4.493 4.556 0.082 0.000 0.298 243 H C 2.067 177.414 175.328 0.033 0.000 1.087 243 H CA 1.278 57.332 56.048 0.010 0.000 1.330 243 H CB 0.207 29.891 29.762 -0.131 0.000 1.388 243 H HN 0.360 nan 8.280 nan 0.000 0.526 244 K N -0.216 120.277 120.400 0.156 0.000 2.186 244 K HA 0.046 4.414 4.320 0.080 0.000 0.202 244 K C 2.220 178.899 176.600 0.131 0.000 1.052 244 K CA 0.460 56.821 56.287 0.124 0.000 0.965 244 K CB 0.518 33.083 32.500 0.108 0.000 0.746 244 K HN 0.161 nan 8.250 nan 0.000 0.457 245 I N 1.167 121.804 120.570 0.112 0.000 2.188 245 I HA -0.162 4.055 4.170 0.080 0.000 0.237 245 I C 1.137 177.306 176.117 0.088 0.000 1.073 245 I CA 0.784 62.145 61.300 0.101 0.000 1.359 245 I CB -0.028 37.999 38.000 0.046 0.000 1.083 245 I HN 0.013 nan 8.210 nan 0.000 0.412 246 L N 2.620 123.822 121.223 -0.036 0.000 2.697 246 L HA 0.074 4.462 4.340 0.080 0.000 0.239 246 L C -0.534 176.558 176.870 0.371 0.000 1.430 246 L CA -0.236 54.476 54.840 -0.213 0.000 1.193 246 L CB -0.828 41.013 42.059 -0.364 0.000 1.516 246 L HN 0.014 nan 8.230 nan 0.000 0.439 247 V N 0.409 120.588 119.914 0.441 0.000 2.394 247 V HA 0.055 4.223 4.120 0.080 0.000 0.282 247 V C 1.214 177.603 176.094 0.493 0.000 1.031 247 V CA -0.384 62.147 62.300 0.385 0.000 0.881 247 V CB 1.979 33.938 31.823 0.226 0.000 0.982 247 V HN 0.499 nan 8.190 nan 0.000 0.451 248 E N 4.571 124.996 120.200 0.374 0.000 2.005 248 E HA -0.226 4.172 4.350 0.080 0.000 0.198 248 E C 1.232 177.905 176.600 0.121 0.000 1.010 248 E CA 1.493 58.039 56.400 0.244 0.000 0.825 248 E CB -0.074 29.726 29.700 0.167 0.000 0.769 248 E HN 0.806 nan 8.360 nan 0.000 0.456 249 N N 1.379 120.138 118.700 0.098 0.000 2.418 249 N HA -0.035 4.752 4.740 0.080 0.000 0.277 249 N C -1.726 173.837 175.510 0.089 0.000 1.317 249 N CA -0.772 52.319 53.050 0.069 0.000 0.922 249 N CB 0.859 39.379 38.487 0.055 0.000 1.194 249 N HN 0.121 nan 8.380 nan 0.000 0.485 250 P HA -0.146 nan 4.420 nan 0.000 0.218 250 P C 0.660 178.008 177.300 0.080 0.000 1.146 250 P CA 1.167 64.320 63.100 0.089 0.000 0.813 250 P CB 0.256 31.998 31.700 0.071 0.000 0.778 251 S N -0.531 115.209 115.700 0.066 0.000 2.489 251 S HA 0.117 4.635 4.470 0.080 0.000 0.228 251 S C 1.901 176.526 174.600 0.041 0.000 0.995 251 S CA 0.896 59.120 58.200 0.041 0.000 0.934 251 S CB -0.326 62.899 63.200 0.041 0.000 0.771 251 S HN 0.244 nan 8.310 nan 0.000 0.522 252 A N 0.741 123.596 122.820 0.059 0.000 2.390 252 A HA 0.355 4.723 4.320 0.080 0.000 0.232 252 A C 0.787 178.421 177.584 0.082 0.000 1.233 252 A CA -0.355 51.717 52.037 0.058 0.000 0.907 252 A CB 0.102 19.133 19.000 0.051 0.000 0.967 252 A HN 0.291 nan 8.150 nan 0.000 0.512 253 R N 0.516 121.080 120.500 0.107 0.000 2.438 253 R HA 0.411 4.799 4.340 0.080 0.000 0.287 253 R C 0.035 176.404 176.300 0.115 0.000 1.077 253 R CA -0.383 55.804 56.100 0.146 0.000 1.034 253 R CB 0.285 30.705 30.300 0.200 0.000 0.993 253 R HN 0.430 nan 8.270 nan 0.000 0.459 254 I N 3.312 123.953 120.570 0.118 0.000 2.872 254 I HA -0.063 4.155 4.170 0.080 0.000 0.291 254 I C 0.249 176.423 176.117 0.095 0.000 1.216 254 I CA 0.680 62.038 61.300 0.096 0.000 1.424 254 I CB 0.714 38.775 38.000 0.102 0.000 1.351 254 I HN 0.822 nan 8.210 nan 0.000 0.592 255 T N 4.479 119.074 114.554 0.070 0.000 2.928 255 T HA 0.364 4.762 4.350 0.080 0.000 0.284 255 T C 1.378 176.109 174.700 0.052 0.000 1.008 255 T CA -0.736 61.404 62.100 0.065 0.000 1.057 255 T CB 1.490 70.387 68.868 0.048 0.000 1.018 255 T HN 0.536 nan 8.240 nan 0.000 0.493 256 I N 1.607 122.208 120.570 0.053 0.000 2.118 256 I HA -0.102 4.115 4.170 0.080 0.000 0.241 256 I C -0.662 175.438 176.117 -0.028 0.000 1.070 256 I CA 1.313 62.618 61.300 0.008 0.000 1.327 256 I CB -1.393 36.609 38.000 0.004 0.000 1.034 256 I HN 0.539 nan 8.210 nan 0.000 0.405 257 P HA -0.183 nan 4.420 nan 0.000 0.217 257 P C 0.922 178.208 177.300 -0.025 0.000 1.148 257 P CA 1.560 64.654 63.100 -0.011 0.000 0.834 257 P CB -0.029 31.680 31.700 0.015 0.000 0.783 258 D N -1.932 118.463 120.400 -0.009 0.000 2.348 258 D HA 0.075 4.763 4.640 0.080 0.000 0.211 258 D C 1.793 178.082 176.300 -0.019 0.000 0.998 258 D CA 0.387 54.386 54.000 -0.002 0.000 0.873 258 D CB -0.235 40.579 40.800 0.024 0.000 0.925 258 D HN 0.196 nan 8.370 nan 0.000 0.524 259 I N 0.673 121.207 120.570 -0.059 0.000 2.500 259 I HA -0.140 4.078 4.170 0.080 0.000 0.252 259 I C 2.030 177.910 176.117 -0.395 0.000 1.142 259 I CA 0.593 61.832 61.300 -0.101 0.000 1.451 259 I CB 0.131 38.104 38.000 -0.046 0.000 1.093 259 I HN -0.161 nan 8.210 nan 0.000 0.430 260 K N 0.963 121.094 120.400 -0.448 0.000 2.280 260 K HA -0.123 4.244 4.320 0.080 0.000 0.202 260 K C 1.515 178.027 176.600 -0.147 0.000 1.047 260 K CA 0.898 56.876 56.287 -0.516 0.000 0.942 260 K CB -0.140 32.236 32.500 -0.206 0.000 0.739 260 K HN 0.290 nan 8.250 nan 0.000 0.457 261 K N 0.995 121.355 120.400 -0.066 0.000 2.367 261 K HA 0.017 4.385 4.320 0.080 0.000 0.194 261 K C 0.151 176.801 176.600 0.083 0.000 1.027 261 K CA -0.045 56.259 56.287 0.029 0.000 1.075 261 K CB -0.174 32.340 32.500 0.023 0.000 0.845 261 K HN 0.195 nan 8.250 nan 0.000 0.529 262 D N 1.566 122.029 120.400 0.105 0.000 2.443 262 D HA -0.056 4.632 4.640 0.080 0.000 0.239 262 D C 1.447 177.894 176.300 0.245 0.000 1.136 262 D CA 0.072 54.185 54.000 0.188 0.000 0.879 262 D CB 0.951 41.904 40.800 0.255 0.000 1.195 262 D HN -0.029 nan 8.370 nan 0.000 0.443 263 R N 3.197 123.823 120.500 0.211 0.000 2.103 263 R HA -0.226 4.161 4.340 0.080 0.000 0.234 263 R C 1.857 178.303 176.300 0.243 0.000 1.132 263 R CA 1.892 58.109 56.100 0.195 0.000 0.925 263 R CB -0.695 29.705 30.300 0.167 0.000 0.842 263 R HN 0.803 nan 8.270 nan 0.000 0.430 264 W N 0.520 121.891 121.300 0.120 0.000 2.364 264 W HA -0.257 4.452 4.660 0.082 0.000 0.281 264 W C 1.843 178.451 176.519 0.148 0.000 1.219 264 W CA 1.606 59.010 57.345 0.099 0.000 1.220 264 W CB -0.432 29.064 29.460 0.060 0.000 1.127 264 W HN 0.307 nan 8.180 nan 0.000 0.556 265 Y N 1.085 121.459 120.300 0.123 0.000 2.352 265 Y HA -0.146 4.450 4.550 0.078 0.000 0.292 265 Y C 1.104 177.010 175.900 0.010 0.000 1.136 265 Y CA 2.270 60.398 58.100 0.047 0.000 1.227 265 Y CB -0.474 38.156 38.460 0.283 0.000 0.991 265 Y HN -0.060 nan 8.280 nan 0.000 0.545 266 N N -0.155 118.615 118.700 0.118 0.000 2.275 266 N HA 0.085 4.873 4.740 0.080 0.000 0.236 266 N C -0.689 174.795 175.510 -0.045 0.000 1.154 266 N CA -0.151 52.922 53.050 0.038 0.000 0.866 266 N CB 0.333 38.885 38.487 0.108 0.000 1.093 266 N HN 0.002 nan 8.380 nan 0.000 0.515 267 K N 2.160 122.477 120.400 -0.137 0.000 2.285 267 K HA 0.253 4.621 4.320 0.080 0.000 0.286 267 K C -2.617 173.890 176.600 -0.155 0.000 1.072 267 K CA -2.000 54.213 56.287 -0.123 0.000 0.913 267 K CB 0.677 33.099 32.500 -0.130 0.000 1.067 267 K HN -0.128 nan 8.250 nan 0.000 0.479 268 P HA -0.148 nan 4.420 nan 0.000 0.261 268 P C 0.758 178.005 177.300 -0.088 0.000 1.183 268 P CA 0.073 63.124 63.100 -0.080 0.000 0.761 268 P CB 0.566 32.238 31.700 -0.047 0.000 0.785 269 L N 0.998 122.161 121.223 -0.101 0.000 3.497 269 L HA -0.333 4.054 4.340 0.080 0.000 0.054 269 L C 0.459 177.264 176.870 -0.107 0.000 4.400 269 L CA 2.078 56.863 54.840 -0.092 0.000 0.545 269 L CB -1.539 40.487 42.059 -0.055 0.000 3.530 269 L HN 0.448 nan 8.230 nan 0.000 0.785 270 K N 0.000 120.357 120.400 -0.071 0.000 2.780 270 K HA 0.000 4.368 4.320 0.080 0.000 0.191 270 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 270 K CB 0.000 32.508 32.500 0.014 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543