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 1xe4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVLNLNDPQA VERYEEFMRQ SPYGQVTQDL GWAKVMNNWE PVDVYLEDDQ DATA SEQUENCE GAIIAAMSML LGDTPTDKKF AYASKGPVMD VTDVDLLDRL VDEAVKALDG DATA SEQUENCE RAYVLRFDPE VAYSDEFNTT LQDHGYVTRN RNVADAGMHA TIQPRLNMVL DATA SEQUENCE DLTKFPDAKT TLDLYPSKTK SKIKRPFRDG VEVHSGNSAT ELDEFFKTYT DATA SEQUENCE TMAERHGITH RPIEYFQRMQ AAFDADTMRI FVAEREGKLL STGIALKYGR DATA SEQUENCE KIWYMYAGSM DGNTYYAPYA VQSEMIQWAL DTNTDLYDLG GIESESTDDS DATA SEQUENCE LYVFKHVFVK DAPREYIGEI DKVLDPEVYA ELVKD 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.021 177.300 -0.465 0.000 1.155 1 P CA 0.000 62.820 63.100 -0.467 0.000 0.800 1 P CB 0.000 31.435 31.700 -0.442 0.000 0.726 2 V N 0.997 120.784 119.914 -0.211 0.000 2.532 2 V HA 0.624 5.000 4.120 0.426 0.000 0.295 2 V C -0.568 175.547 176.094 0.035 0.000 1.041 2 V CA -0.776 61.476 62.300 -0.079 0.000 0.926 2 V CB 1.274 33.072 31.823 -0.041 0.000 0.992 2 V HN 0.608 nan 8.190 nan 0.000 0.457 3 L N 6.206 127.489 121.223 0.099 0.000 2.319 3 L HA 0.460 5.056 4.340 0.426 0.000 0.280 3 L C 0.078 176.956 176.870 0.013 0.000 1.099 3 L CA 0.382 55.287 54.840 0.109 0.000 0.828 3 L CB 0.825 42.838 42.059 -0.077 0.000 1.150 3 L HN 0.805 nan 8.230 nan 0.000 0.442 4 N N 5.206 123.924 118.700 0.029 0.000 2.469 4 N HA 0.094 5.089 4.740 0.426 0.000 0.239 4 N C 0.568 176.069 175.510 -0.014 0.000 1.053 4 N CA -0.408 52.646 53.050 0.007 0.000 0.937 4 N CB 0.480 38.979 38.487 0.020 0.000 1.163 4 N HN 0.639 nan 8.380 nan 0.000 0.509 5 L N 2.816 124.021 121.223 -0.030 0.000 2.450 5 L HA -0.079 4.516 4.340 0.426 0.000 0.224 5 L C 0.717 177.576 176.870 -0.019 0.000 1.149 5 L CA 1.070 55.888 54.840 -0.037 0.000 0.816 5 L CB -1.060 40.976 42.059 -0.038 0.000 0.932 5 L HN 0.607 nan 8.230 nan 0.000 0.449 6 N N -0.807 117.887 118.700 -0.009 0.000 2.336 6 N HA -0.050 4.945 4.740 0.426 0.000 0.189 6 N C 0.258 175.769 175.510 0.001 0.000 1.113 6 N CA -0.079 52.968 53.050 -0.003 0.000 0.858 6 N CB 0.395 38.882 38.487 -0.001 0.000 0.970 6 N HN 0.126 nan 8.380 nan 0.000 0.471 7 D N 0.779 121.180 120.400 0.003 0.000 2.485 7 D HA 0.166 5.062 4.640 0.426 0.000 0.229 7 D C -1.872 174.433 176.300 0.008 0.000 1.101 7 D CA -2.416 51.589 54.000 0.009 0.000 0.906 7 D CB 1.283 42.093 40.800 0.016 0.000 1.019 7 D HN -0.046 nan 8.370 nan 0.000 0.516 8 P HA -0.218 nan 4.420 nan 0.000 0.216 8 P C 1.341 178.650 177.300 0.016 0.000 1.157 8 P CA 1.349 64.455 63.100 0.011 0.000 0.880 8 P CB 0.289 31.995 31.700 0.009 0.000 0.791 9 Q N -0.662 119.148 119.800 0.015 0.000 2.084 9 Q HA -0.184 4.412 4.340 0.426 0.000 0.202 9 Q C 2.047 178.058 176.000 0.017 0.000 0.978 9 Q CA 1.904 57.718 55.803 0.017 0.000 0.844 9 Q CB -0.689 28.058 28.738 0.015 0.000 0.898 9 Q HN 0.111 nan 8.270 nan 0.000 0.426 10 A N -0.001 122.830 122.820 0.017 0.000 1.858 10 A HA -0.152 4.424 4.320 0.426 0.000 0.216 10 A C 2.246 179.839 177.584 0.016 0.000 1.190 10 A CA 1.609 53.654 52.037 0.013 0.000 0.617 10 A CB -0.961 18.058 19.000 0.031 0.000 0.827 10 A HN 0.314 nan 8.150 nan 0.000 0.443 11 V N 0.270 120.195 119.914 0.018 0.000 2.324 11 V HA -0.256 4.120 4.120 0.426 0.000 0.250 11 V C 2.684 178.831 176.094 0.088 0.000 1.060 11 V CA 2.299 64.620 62.300 0.035 0.000 1.042 11 V CB -0.692 31.139 31.823 0.013 0.000 0.650 11 V HN 0.554 nan 8.190 nan 0.000 0.450 12 E N 0.076 120.312 120.200 0.060 0.000 2.077 12 E HA -0.222 4.384 4.350 0.426 0.000 0.193 12 E C 2.400 179.041 176.600 0.069 0.000 0.989 12 E CA 1.375 57.812 56.400 0.062 0.000 0.800 12 E CB -0.209 29.514 29.700 0.039 0.000 0.746 12 E HN 0.555 nan 8.360 nan 0.000 0.452 13 R N -0.814 119.714 120.500 0.047 0.000 2.075 13 R HA -0.169 4.426 4.340 0.426 0.000 0.232 13 R C 2.373 178.703 176.300 0.050 0.000 1.126 13 R CA 1.244 57.357 56.100 0.023 0.000 0.963 13 R CB -0.423 29.855 30.300 -0.037 0.000 0.858 13 R HN 0.172 nan 8.270 nan 0.000 0.435 14 Y N 1.563 121.814 120.300 -0.082 0.000 2.128 14 Y HA -0.226 4.565 4.550 0.402 0.000 0.284 14 Y C 2.221 178.178 175.900 0.096 0.000 1.154 14 Y CA 1.881 59.953 58.100 -0.046 0.000 1.149 14 Y CB 0.062 38.489 38.460 -0.056 0.000 0.976 14 Y HN 0.102 nan 8.280 nan 0.000 0.505 15 E N 0.429 120.794 120.200 0.275 0.000 2.077 15 E HA -0.211 4.394 4.350 0.426 0.000 0.193 15 E C 2.050 178.710 176.600 0.101 0.000 0.989 15 E CA 1.568 58.093 56.400 0.207 0.000 0.800 15 E CB -0.245 29.570 29.700 0.191 0.000 0.746 15 E HN 0.676 nan 8.360 nan 0.000 0.452 16 E N -0.280 119.967 120.200 0.079 0.000 2.153 16 E HA -0.173 4.432 4.350 0.426 0.000 0.194 16 E C 1.873 178.481 176.600 0.013 0.000 0.988 16 E CA 0.697 57.117 56.400 0.034 0.000 0.811 16 E CB -0.209 29.512 29.700 0.037 0.000 0.746 16 E HN 0.178 nan 8.360 nan 0.000 0.466 17 F N 1.049 120.941 119.950 -0.097 0.000 2.163 17 F HA -0.147 4.639 4.527 0.431 0.000 0.297 17 F C 2.094 177.824 175.800 -0.117 0.000 1.094 17 F CA 1.063 58.988 58.000 -0.125 0.000 1.290 17 F CB -0.014 38.871 39.000 -0.191 0.000 1.017 17 F HN -0.097 nan 8.300 nan 0.000 0.483 18 M N 0.596 120.064 119.600 -0.220 0.000 2.067 18 M HA -0.161 4.575 4.480 0.426 0.000 0.260 18 M C 2.261 178.447 176.300 -0.191 0.000 1.069 18 M CA 1.666 56.843 55.300 -0.205 0.000 1.117 18 M CB -1.383 31.251 32.600 0.057 0.000 1.334 18 M HN 0.164 nan 8.290 nan 0.000 0.407 19 R N -0.028 120.378 120.500 -0.155 0.000 2.148 19 R HA -0.117 4.479 4.340 0.426 0.000 0.227 19 R C 1.902 178.004 176.300 -0.330 0.000 1.103 19 R CA 0.948 56.858 56.100 -0.315 0.000 0.983 19 R CB -0.159 30.030 30.300 -0.185 0.000 0.874 19 R HN 0.614 nan 8.270 nan 0.000 0.451 20 Q N -0.265 119.364 119.800 -0.285 0.000 2.356 20 Q HA 0.102 4.697 4.340 0.426 0.000 0.205 20 Q C 0.311 176.119 176.000 -0.319 0.000 0.901 20 Q CA -0.132 55.516 55.803 -0.259 0.000 0.938 20 Q CB 0.916 29.548 28.738 -0.177 0.000 1.081 20 Q HN -0.018 nan 8.270 nan 0.000 0.517 21 S N 2.160 117.591 115.700 -0.447 0.000 2.528 21 S HA 0.111 4.836 4.470 0.426 0.000 0.277 21 S C -1.545 172.843 174.600 -0.353 0.000 1.297 21 S CA -1.530 56.390 58.200 -0.466 0.000 1.052 21 S CB 0.758 63.540 63.200 -0.697 0.000 0.917 21 S HN 0.057 nan 8.310 nan 0.000 0.492 22 P HA -0.058 nan 4.420 nan 0.000 0.231 22 P C 0.077 177.086 177.300 -0.486 0.000 1.158 22 P CA 1.050 63.871 63.100 -0.465 0.000 0.763 22 P CB -0.141 31.214 31.700 -0.575 0.000 0.805 23 Y N -0.236 119.970 120.300 -0.157 0.000 2.485 23 Y HA 0.341 5.143 4.550 0.421 0.000 0.260 23 Y C 1.883 177.716 175.900 -0.112 0.000 1.173 23 Y CA -0.642 57.381 58.100 -0.128 0.000 1.252 23 Y CB -0.208 38.185 38.460 -0.110 0.000 1.123 23 Y HN -0.089 nan 8.280 nan 0.000 0.524 24 G N 1.059 109.851 108.800 -0.014 0.000 2.484 24 G HA2 0.243 4.459 3.960 0.426 0.000 0.235 24 G HA3 0.243 4.459 3.960 0.426 0.000 0.235 24 G C -0.306 174.711 174.900 0.197 0.000 1.282 24 G CA -0.111 45.049 45.100 0.100 0.000 0.857 24 G HN 0.089 nan 8.290 nan 0.000 0.571 25 Q N 0.847 120.732 119.800 0.143 0.000 2.331 25 Q HA 0.188 4.784 4.340 0.426 0.000 0.272 25 Q C 0.823 176.455 176.000 -0.613 0.000 1.062 25 Q CA -0.883 54.853 55.803 -0.111 0.000 0.806 25 Q CB 1.876 30.515 28.738 -0.166 0.000 1.312 25 Q HN 0.347 nan 8.270 nan 0.000 0.431 26 V N 2.811 122.250 119.914 -0.792 0.000 2.490 26 V HA -0.213 4.163 4.120 0.426 0.000 0.250 26 V C 1.756 177.442 176.094 -0.679 0.000 1.061 26 V CA 2.909 64.559 62.300 -1.084 0.000 1.064 26 V CB -0.198 31.223 31.823 -0.671 0.000 0.670 26 V HN 0.977 nan 8.190 nan 0.000 0.461 27 T N -3.003 111.131 114.554 -0.701 0.000 3.160 27 T HA -0.035 4.571 4.350 0.426 0.000 0.257 27 T C 1.458 175.854 174.700 -0.507 0.000 1.147 27 T CA 0.629 62.092 62.100 -1.062 0.000 1.064 27 T CB 0.006 68.248 68.868 -1.044 0.000 0.949 27 T HN 0.468 nan 8.240 nan 0.000 0.526 28 Q N 0.563 120.190 119.800 -0.288 0.000 2.246 28 Q HA 0.222 4.818 4.340 0.426 0.000 0.222 28 Q C 0.378 176.422 176.000 0.073 0.000 0.851 28 Q CA -0.008 55.750 55.803 -0.075 0.000 0.945 28 Q CB 0.290 28.990 28.738 -0.063 0.000 1.122 28 Q HN 0.671 nan 8.270 nan 0.000 0.508 29 D N 0.385 120.790 120.400 0.009 0.000 2.382 29 D HA 0.009 4.904 4.640 0.426 0.000 0.240 29 D C 1.193 177.672 176.300 0.299 0.000 1.146 29 D CA -0.073 54.046 54.000 0.198 0.000 0.897 29 D CB 1.132 42.034 40.800 0.170 0.000 1.197 29 D HN 0.047 nan 8.370 nan 0.000 0.432 30 L N 2.485 123.891 121.223 0.305 0.000 2.275 30 L HA -0.064 4.532 4.340 0.426 0.000 0.215 30 L C 2.421 179.374 176.870 0.138 0.000 1.119 30 L CA 0.980 55.942 54.840 0.204 0.000 0.790 30 L CB -0.385 41.765 42.059 0.152 0.000 0.919 30 L HN 0.571 nan 8.230 nan 0.000 0.443 31 G N -0.904 107.985 108.800 0.147 0.000 2.471 31 G HA2 -0.270 3.946 3.960 0.426 0.000 0.219 31 G HA3 -0.270 3.946 3.960 0.426 0.000 0.219 31 G C 1.411 176.350 174.900 0.064 0.000 1.125 31 G CA -0.087 44.949 45.100 -0.105 0.000 0.775 31 G HN 0.494 nan 8.290 nan 0.000 0.548 32 W N 1.373 122.742 121.300 0.114 0.000 2.363 32 W HA -0.074 4.827 4.660 0.402 0.000 0.296 32 W C 2.481 178.995 176.519 -0.008 0.000 1.212 32 W CA 1.181 58.575 57.345 0.081 0.000 1.260 32 W CB -0.010 29.483 29.460 0.055 0.000 1.131 32 W HN 0.317 nan 8.180 nan 0.000 0.530 33 A N 0.777 123.630 122.820 0.054 0.000 1.972 33 A HA -0.226 4.349 4.320 0.426 0.000 0.219 33 A C 1.909 179.420 177.584 -0.121 0.000 1.169 33 A CA 1.837 53.853 52.037 -0.035 0.000 0.635 33 A CB -0.630 18.390 19.000 0.033 0.000 0.810 33 A HN 0.341 nan 8.150 nan 0.000 0.446 34 K N -0.515 119.798 120.400 -0.145 0.000 2.155 34 K HA -0.012 4.564 4.320 0.426 0.000 0.203 34 K C 1.805 178.246 176.600 -0.264 0.000 1.052 34 K CA 1.211 57.392 56.287 -0.177 0.000 0.948 34 K CB -0.242 32.143 32.500 -0.193 0.000 0.728 34 K HN 0.320 nan 8.250 nan 0.000 0.448 35 V N 1.277 120.944 119.914 -0.411 0.000 2.283 35 V HA -0.144 4.232 4.120 0.426 0.000 0.243 35 V C 1.454 177.235 176.094 -0.523 0.000 1.039 35 V CA 1.225 63.157 62.300 -0.614 0.000 1.016 35 V CB -0.195 31.027 31.823 -1.001 0.000 0.650 35 V HN 0.354 nan 8.190 nan 0.000 0.449 36 M N 2.684 121.960 119.600 -0.541 0.000 3.709 36 M HA 0.153 4.889 4.480 0.426 0.000 0.202 36 M C 1.162 177.453 176.300 -0.015 0.000 1.360 36 M CA -0.167 54.977 55.300 -0.261 0.000 1.600 36 M CB -1.243 31.096 32.600 -0.434 0.000 1.061 36 M HN 0.563 nan 8.290 nan 0.000 0.575 37 N N 1.377 120.057 118.700 -0.032 0.000 2.573 37 N HA -0.206 4.790 4.740 0.426 0.000 0.187 37 N C 0.682 176.249 175.510 0.095 0.000 1.107 37 N CA 1.060 54.121 53.050 0.018 0.000 0.918 37 N CB -0.842 37.628 38.487 -0.028 0.000 0.966 37 N HN 0.672 nan 8.380 nan 0.000 0.448 38 N N -2.127 116.685 118.700 0.186 0.000 2.422 38 N HA 0.012 5.008 4.740 0.426 0.000 0.181 38 N C -0.352 175.262 175.510 0.173 0.000 1.080 38 N CA -0.297 52.851 53.050 0.163 0.000 0.893 38 N CB -0.056 38.522 38.487 0.152 0.000 0.973 38 N HN 0.066 nan 8.380 nan 0.000 0.456 39 W N 1.483 122.803 121.300 0.034 0.000 2.497 39 W HA 0.419 5.340 4.660 0.435 0.000 0.359 39 W C 0.204 176.752 176.519 0.049 0.000 1.131 39 W CA -0.957 56.428 57.345 0.067 0.000 1.280 39 W CB 0.657 30.179 29.460 0.103 0.000 1.319 39 W HN -0.138 nan 8.180 nan 0.000 0.626 40 E N 3.553 123.930 120.200 0.295 0.000 2.174 40 E HA 0.274 4.880 4.350 0.426 0.000 0.282 40 E C -2.217 174.492 176.600 0.181 0.000 0.992 40 E CA -2.106 54.401 56.400 0.178 0.000 0.803 40 E CB 1.333 31.105 29.700 0.121 0.000 1.090 40 E HN -0.054 nan 8.360 nan 0.000 0.396 41 P HA 0.176 nan 4.420 nan 0.000 0.290 41 P C -1.001 176.336 177.300 0.060 0.000 1.276 41 P CA -0.466 62.689 63.100 0.093 0.000 0.808 41 P CB 1.411 33.146 31.700 0.059 0.000 0.966 42 V N 3.813 123.760 119.914 0.056 0.000 2.532 42 V HA 0.292 4.667 4.120 0.426 0.000 0.294 42 V C -0.719 175.391 176.094 0.027 0.000 1.036 42 V CA -0.437 61.883 62.300 0.034 0.000 0.876 42 V CB 1.911 33.761 31.823 0.046 0.000 1.012 42 V HN 0.524 nan 8.190 nan 0.000 0.432 43 D N 3.606 124.002 120.400 -0.007 0.000 2.481 43 D HA 0.728 5.624 4.640 0.426 0.000 0.244 43 D C -0.349 175.990 176.300 0.065 0.000 1.057 43 D CA -0.200 53.803 54.000 0.006 0.000 0.848 43 D CB 3.066 43.740 40.800 -0.211 0.000 1.388 43 D HN 0.495 nan 8.370 nan 0.000 0.475 44 V N -1.040 118.979 119.914 0.174 0.000 3.158 44 V HA 0.920 5.296 4.120 0.426 0.000 0.311 44 V C -1.350 174.938 176.094 0.322 0.000 1.181 44 V CA -0.881 61.503 62.300 0.140 0.000 1.054 44 V CB 1.881 33.701 31.823 -0.006 0.000 1.085 44 V HN 0.719 nan 8.190 nan 0.000 0.446 45 Y N -0.818 119.524 120.300 0.069 0.000 2.741 45 Y HA 0.833 5.644 4.550 0.436 0.000 0.339 45 Y C -1.911 173.949 175.900 -0.067 0.000 1.226 45 Y CA -1.568 56.525 58.100 -0.013 0.000 1.072 45 Y CB 1.258 39.716 38.460 -0.003 0.000 1.331 45 Y HN 0.715 nan 8.280 nan 0.000 0.453 46 L N 1.744 122.979 121.223 0.021 0.000 2.341 46 L HA 0.668 5.264 4.340 0.426 0.000 0.267 46 L C -0.711 176.178 176.870 0.031 0.000 1.009 46 L CA -0.886 53.929 54.840 -0.042 0.000 0.819 46 L CB 2.389 44.409 42.059 -0.065 0.000 1.323 46 L HN 0.766 nan 8.230 nan 0.000 0.425 47 E N 0.065 120.279 120.200 0.022 0.000 2.263 47 E HA 0.292 4.898 4.350 0.426 0.000 0.264 47 E C -1.410 175.187 176.600 -0.006 0.000 0.923 47 E CA -0.824 55.590 56.400 0.024 0.000 0.802 47 E CB 2.101 31.845 29.700 0.073 0.000 1.228 47 E HN 0.598 nan 8.360 nan 0.000 0.417 48 D N -0.259 120.136 120.400 -0.008 0.000 2.507 48 D HA 0.052 4.947 4.640 0.426 0.000 0.280 48 D C 0.320 176.621 176.300 0.002 0.000 1.219 48 D CA -0.311 53.686 54.000 -0.004 0.000 1.085 48 D CB 0.332 41.131 40.800 -0.001 0.000 1.134 48 D HN 0.195 nan 8.370 nan 0.000 0.583 49 D N -1.309 119.092 120.400 0.002 0.000 2.310 49 D HA -0.095 4.801 4.640 0.426 0.000 0.212 49 D C 1.194 177.498 176.300 0.006 0.000 0.965 49 D CA 0.879 54.881 54.000 0.004 0.000 0.879 49 D CB 0.121 40.922 40.800 0.003 0.000 0.921 49 D HN 0.268 nan 8.370 nan 0.000 0.510 50 Q N -0.637 119.167 119.800 0.007 0.000 2.403 50 Q HA 0.231 4.827 4.340 0.426 0.000 0.203 50 Q C 1.313 177.319 176.000 0.011 0.000 0.932 50 Q CA 0.356 56.164 55.803 0.008 0.000 0.945 50 Q CB 0.288 29.031 28.738 0.008 0.000 1.045 50 Q HN 0.266 nan 8.270 nan 0.000 0.511 51 G N -0.614 108.194 108.800 0.013 0.000 2.148 51 G HA2 -0.275 3.941 3.960 0.426 0.000 0.254 51 G HA3 -0.275 3.941 3.960 0.426 0.000 0.254 51 G C 0.233 175.142 174.900 0.015 0.000 0.981 51 G CA 0.175 45.288 45.100 0.022 0.000 0.670 51 G HN 0.605 nan 8.290 nan 0.000 0.528 52 A N -0.142 122.680 122.820 0.003 0.000 2.327 52 A HA 0.754 5.330 4.320 0.426 0.000 0.283 52 A C 0.619 178.170 177.584 -0.054 0.000 1.127 52 A CA -0.514 51.515 52.037 -0.013 0.000 0.810 52 A CB 0.523 19.527 19.000 0.005 0.000 1.066 52 A HN 0.699 nan 8.150 nan 0.000 0.492 53 I N 2.780 123.271 120.570 -0.132 0.000 2.556 53 I HA 0.047 4.472 4.170 0.426 0.000 0.284 53 I C 1.125 176.958 176.117 -0.473 0.000 1.114 53 I CA 0.406 61.497 61.300 -0.348 0.000 1.418 53 I CB 0.692 38.328 38.000 -0.607 0.000 1.394 53 I HN 0.775 nan 8.210 nan 0.000 0.552 54 I N 3.024 123.335 120.570 -0.432 0.000 4.288 54 I HA 0.588 5.013 4.170 0.426 0.000 0.331 54 I C 0.461 176.439 176.117 -0.230 0.000 1.322 54 I CA -0.087 61.080 61.300 -0.222 0.000 1.149 54 I CB 0.647 38.611 38.000 -0.060 0.000 1.112 54 I HN 0.491 nan 8.210 nan 0.000 0.403 55 A N 1.250 123.798 122.820 -0.453 0.000 2.577 55 A HA 0.891 5.467 4.320 0.426 0.000 0.297 55 A C -1.203 176.258 177.584 -0.205 0.000 1.060 55 A CA 0.040 51.966 52.037 -0.185 0.000 0.697 55 A CB 1.372 20.327 19.000 -0.074 0.000 1.281 55 A HN 0.516 nan 8.150 nan 0.000 0.402 56 A N 1.371 124.190 122.820 -0.003 0.000 2.587 56 A HA 0.923 5.498 4.320 0.426 0.000 0.293 56 A C -0.924 176.711 177.584 0.086 0.000 1.087 56 A CA -0.157 51.910 52.037 0.050 0.000 0.692 56 A CB 1.589 20.514 19.000 -0.126 0.000 1.291 56 A HN 1.941 nan 8.150 nan 0.000 0.407 57 M N 1.614 121.311 119.600 0.162 0.000 2.206 57 M HA 0.424 5.159 4.480 0.426 0.000 0.272 57 M C -1.562 174.848 176.300 0.184 0.000 1.012 57 M CA -0.067 55.288 55.300 0.092 0.000 0.986 57 M CB 1.744 34.322 32.600 -0.037 0.000 1.740 57 M HN 0.553 nan 8.290 nan 0.000 0.472 58 S N 6.387 122.191 115.700 0.173 0.000 2.410 58 S HA 0.616 5.342 4.470 0.426 0.000 0.304 58 S C -0.469 174.172 174.600 0.068 0.000 1.095 58 S CA -0.567 57.733 58.200 0.168 0.000 1.089 58 S CB 0.665 63.993 63.200 0.215 0.000 0.968 58 S HN 0.723 nan 8.310 nan 0.000 0.480 59 M N 3.444 123.083 119.600 0.064 0.000 2.537 59 M HA 0.578 5.314 4.480 0.426 0.000 0.324 59 M C -0.933 175.427 176.300 0.100 0.000 1.187 59 M CA -0.561 54.770 55.300 0.051 0.000 0.993 59 M CB 1.244 33.873 32.600 0.049 0.000 1.666 59 M HN 0.330 nan 8.290 nan 0.000 0.461 60 L N 2.696 124.004 121.223 0.143 0.000 2.410 60 L HA 0.542 5.138 4.340 0.426 0.000 0.270 60 L C -1.507 175.649 176.870 0.476 0.000 0.983 60 L CA -0.940 54.070 54.840 0.284 0.000 0.822 60 L CB 2.004 44.176 42.059 0.189 0.000 1.285 60 L HN 0.474 nan 8.230 nan 0.000 0.409 61 L N 2.534 124.032 121.223 0.458 0.000 2.295 61 L HA 0.764 5.360 4.340 0.426 0.000 0.285 61 L C 0.521 177.559 176.870 0.279 0.000 1.035 61 L CA 0.059 55.114 54.840 0.358 0.000 0.806 61 L CB 1.605 43.775 42.059 0.185 0.000 1.214 61 L HN 0.595 nan 8.230 nan 0.000 0.426 62 G N 1.217 110.073 108.800 0.094 0.000 2.537 62 G HA2 0.532 4.747 3.960 0.426 0.000 0.308 62 G HA3 0.532 4.747 3.960 0.426 0.000 0.308 62 G C -1.092 173.720 174.900 -0.147 0.000 1.237 62 G CA -0.536 44.272 45.100 -0.487 0.000 0.968 62 G HN 0.442 nan 8.290 nan 0.000 0.481 63 D N -0.079 120.188 120.400 -0.222 0.000 2.329 63 D HA 0.514 5.409 4.640 0.426 0.000 0.246 63 D C 0.750 177.026 176.300 -0.039 0.000 1.111 63 D CA 0.377 54.329 54.000 -0.081 0.000 0.941 63 D CB 1.796 42.535 40.800 -0.100 0.000 1.169 63 D HN 0.546 nan 8.370 nan 0.000 0.441 64 T N -2.919 111.639 114.554 0.006 0.000 2.716 64 T HA 0.471 5.077 4.350 0.426 0.000 0.286 64 T C -2.341 172.341 174.700 -0.031 0.000 1.052 64 T CA -1.229 60.867 62.100 -0.006 0.000 1.024 64 T CB 1.192 70.083 68.868 0.038 0.000 1.349 64 T HN -0.073 nan 8.240 nan 0.000 0.525 65 P HA 0.184 nan 4.420 nan 0.000 0.242 65 P C 0.408 177.680 177.300 -0.045 0.000 1.197 65 P CA 0.390 63.460 63.100 -0.050 0.000 0.765 65 P CB -0.190 31.473 31.700 -0.062 0.000 0.936 66 T N -3.952 110.576 114.554 -0.042 0.000 2.883 66 T HA 0.232 4.837 4.350 0.426 0.000 0.284 66 T C 0.694 175.395 174.700 0.002 0.000 1.041 66 T CA -0.650 61.430 62.100 -0.032 0.000 1.007 66 T CB 1.114 69.941 68.868 -0.067 0.000 1.220 66 T HN -0.130 nan 8.240 nan 0.000 0.552 67 D N -0.575 119.832 120.400 0.013 0.000 2.363 67 D HA 0.037 4.933 4.640 0.426 0.000 0.226 67 D C 0.177 176.515 176.300 0.063 0.000 1.020 67 D CA 0.237 54.255 54.000 0.031 0.000 0.892 67 D CB 0.050 40.865 40.800 0.026 0.000 0.900 67 D HN 0.198 nan 8.370 nan 0.000 0.531 68 K N 0.701 121.156 120.400 0.091 0.000 2.156 68 K HA 0.354 4.929 4.320 0.426 0.000 0.250 68 K C 0.471 177.214 176.600 0.239 0.000 0.955 68 K CA -0.698 55.694 56.287 0.174 0.000 0.855 68 K CB 2.063 34.710 32.500 0.245 0.000 1.101 68 K HN -0.090 nan 8.250 nan 0.000 0.434 69 K N 1.002 121.554 120.400 0.253 0.000 2.095 69 K HA 0.331 4.906 4.320 0.426 0.000 0.252 69 K C -0.345 176.480 176.600 0.374 0.000 0.977 69 K CA -0.672 55.769 56.287 0.256 0.000 0.900 69 K CB 0.734 33.330 32.500 0.159 0.000 1.060 69 K HN 0.424 nan 8.250 nan 0.000 0.449 70 F N 1.316 121.385 119.950 0.197 0.000 2.361 70 F HA 0.390 5.173 4.527 0.427 0.000 0.364 70 F C -0.578 175.347 175.800 0.209 0.000 1.120 70 F CA -0.929 57.155 58.000 0.139 0.000 1.102 70 F CB 0.741 39.891 39.000 0.250 0.000 1.183 70 F HN 0.488 nan 8.300 nan 0.000 0.476 71 A N 6.524 129.140 122.820 -0.341 0.000 2.260 71 A HA 0.514 5.089 4.320 0.426 0.000 0.308 71 A C -1.997 175.365 177.584 -0.370 0.000 1.254 71 A CA -0.365 51.552 52.037 -0.200 0.000 0.874 71 A CB -0.010 18.948 19.000 -0.070 0.000 1.153 71 A HN 0.770 nan 8.150 nan 0.000 0.527 72 Y N 2.179 122.292 120.300 -0.311 0.000 2.373 72 Y HA 0.548 5.358 4.550 0.434 0.000 0.336 72 Y C -0.294 175.586 175.900 -0.034 0.000 0.979 72 Y CA -1.216 56.740 58.100 -0.240 0.000 1.080 72 Y CB 1.769 40.099 38.460 -0.216 0.000 1.190 72 Y HN 0.785 nan 8.280 nan 0.000 0.446 73 A N 4.686 127.321 122.820 -0.309 0.000 2.654 73 A HA 0.431 5.007 4.320 0.426 0.000 0.345 73 A C -0.207 177.031 177.584 -0.577 0.000 1.368 73 A CA -0.456 51.392 52.037 -0.316 0.000 0.895 73 A CB -0.200 18.746 19.000 -0.091 0.000 1.143 73 A HN 0.683 nan 8.150 nan 0.000 0.490 74 S N 2.089 117.232 115.700 -0.930 0.000 2.555 74 S HA 0.129 4.855 4.470 0.426 0.000 0.293 74 S C 0.824 175.211 174.600 -0.354 0.000 1.248 74 S CA 0.463 58.198 58.200 -0.775 0.000 1.096 74 S CB -0.525 62.363 63.200 -0.520 0.000 0.881 74 S HN 0.703 nan 8.310 nan 0.000 0.498 75 K N 1.528 121.803 120.400 -0.208 0.000 3.088 75 K HA -0.187 4.389 4.320 0.426 0.000 0.273 75 K C 0.548 177.064 176.600 -0.140 0.000 1.111 75 K CA 0.749 56.940 56.287 -0.159 0.000 0.803 75 K CB -2.040 30.334 32.500 -0.210 0.000 1.226 75 K HN 0.728 nan 8.250 nan 0.000 0.485 76 G N 0.748 109.483 108.800 -0.108 0.000 2.705 76 G HA2 0.620 4.835 3.960 0.426 0.000 0.299 76 G HA3 0.620 4.835 3.960 0.426 0.000 0.299 76 G C -2.676 172.193 174.900 -0.053 0.000 1.315 76 G CA -1.085 43.962 45.100 -0.088 0.000 1.045 76 G HN -0.095 nan 8.290 nan 0.000 0.517 77 P HA 0.302 nan 4.420 nan 0.000 0.282 77 P C -0.558 176.689 177.300 -0.088 0.000 1.287 77 P CA -0.420 62.590 63.100 -0.150 0.000 0.792 77 P CB 1.486 33.040 31.700 -0.243 0.000 1.163 78 V N 2.266 122.175 119.914 -0.007 0.000 2.339 78 V HA 0.382 4.757 4.120 0.426 0.000 0.261 78 V C 0.601 176.759 176.094 0.108 0.000 1.058 78 V CA 0.492 62.828 62.300 0.061 0.000 0.897 78 V CB -1.073 30.816 31.823 0.110 0.000 1.052 78 V HN 0.716 nan 8.190 nan 0.000 0.480 79 M N 1.982 121.524 119.600 -0.097 0.000 3.306 79 M HA 0.386 5.122 4.480 0.426 0.000 0.270 79 M C -1.789 173.968 176.300 -0.907 0.000 0.870 79 M CA -0.799 54.363 55.300 -0.230 0.000 0.838 79 M CB 1.268 33.810 32.600 -0.097 0.000 1.575 79 M HN 0.250 nan 8.290 nan 0.000 0.573 80 D N 2.160 122.083 120.400 -0.794 0.000 2.422 80 D HA 0.378 5.273 4.640 0.426 0.000 0.227 80 D C 1.204 177.264 176.300 -0.400 0.000 1.190 80 D CA -0.081 53.457 54.000 -0.769 0.000 0.905 80 D CB 1.339 41.933 40.800 -0.344 0.000 1.034 80 D HN 0.676 nan 8.370 nan 0.000 0.507 81 V N 2.062 121.765 119.914 -0.352 0.000 2.867 81 V HA -0.168 4.208 4.120 0.426 0.000 0.260 81 V C 1.923 177.945 176.094 -0.121 0.000 1.099 81 V CA 1.933 64.144 62.300 -0.148 0.000 1.122 81 V CB -1.556 30.272 31.823 0.008 0.000 0.708 81 V HN 0.613 nan 8.190 nan 0.000 0.490 82 T N -2.508 111.823 114.554 -0.371 0.000 3.072 82 T HA -0.106 4.500 4.350 0.426 0.000 0.266 82 T C 1.017 175.570 174.700 -0.245 0.000 1.127 82 T CA 0.993 62.746 62.100 -0.579 0.000 1.107 82 T CB -0.606 67.859 68.868 -0.671 0.000 0.910 82 T HN 0.538 nan 8.240 nan 0.000 0.513 83 D N 1.752 122.049 120.400 -0.171 0.000 2.619 83 D HA 0.171 5.066 4.640 0.426 0.000 0.224 83 D C 1.291 177.548 176.300 -0.072 0.000 1.133 83 D CA -0.404 53.535 54.000 -0.102 0.000 1.017 83 D CB 0.159 40.905 40.800 -0.090 0.000 1.077 83 D HN 0.124 nan 8.370 nan 0.000 0.503 84 V N 2.034 121.904 119.914 -0.073 0.000 2.469 84 V HA -0.227 4.149 4.120 0.426 0.000 0.251 84 V C 1.804 177.859 176.094 -0.065 0.000 1.064 84 V CA 1.483 63.713 62.300 -0.117 0.000 1.066 84 V CB -0.272 31.340 31.823 -0.351 0.000 0.667 84 V HN 0.381 nan 8.190 nan 0.000 0.461 85 D N -0.153 120.250 120.400 0.004 0.000 2.117 85 D HA -0.114 4.782 4.640 0.426 0.000 0.198 85 D C 1.950 178.278 176.300 0.048 0.000 0.982 85 D CA 0.973 55.023 54.000 0.084 0.000 0.828 85 D CB -0.193 40.658 40.800 0.084 0.000 0.967 85 D HN 0.374 nan 8.370 nan 0.000 0.464 86 L N 0.610 121.838 121.223 0.008 0.000 2.093 86 L HA -0.050 4.545 4.340 0.426 0.000 0.208 86 L C 2.069 178.928 176.870 -0.018 0.000 1.085 86 L CA 1.107 55.941 54.840 -0.010 0.000 0.755 86 L CB -0.697 41.344 42.059 -0.029 0.000 0.904 86 L HN -0.009 nan 8.230 nan 0.000 0.435 87 L N -0.328 120.880 121.223 -0.024 0.000 1.989 87 L HA -0.228 4.367 4.340 0.426 0.000 0.211 87 L C 2.070 178.966 176.870 0.043 0.000 1.071 87 L CA 2.033 56.849 54.840 -0.040 0.000 0.749 87 L CB -1.030 41.001 42.059 -0.046 0.000 0.890 87 L HN 0.292 nan 8.230 nan 0.000 0.431 88 D N -0.408 120.075 120.400 0.137 0.000 2.133 88 D HA -0.210 4.686 4.640 0.426 0.000 0.195 88 D C 2.329 178.680 176.300 0.085 0.000 0.997 88 D CA 1.462 55.575 54.000 0.187 0.000 0.840 88 D CB -0.163 40.759 40.800 0.203 0.000 0.947 88 D HN 0.399 nan 8.370 nan 0.000 0.452 89 R N -0.256 120.270 120.500 0.043 0.000 2.073 89 R HA -0.099 4.497 4.340 0.426 0.000 0.234 89 R C 2.295 178.583 176.300 -0.020 0.000 1.134 89 R CA 0.576 56.681 56.100 0.007 0.000 0.952 89 R CB -0.459 29.838 30.300 -0.004 0.000 0.850 89 R HN 0.152 nan 8.270 nan 0.000 0.433 90 L N 0.716 121.916 121.223 -0.037 0.000 2.046 90 L HA -0.127 4.469 4.340 0.426 0.000 0.208 90 L C 2.081 178.912 176.870 -0.065 0.000 1.077 90 L CA 1.533 56.332 54.840 -0.069 0.000 0.747 90 L CB -0.330 41.668 42.059 -0.102 0.000 0.896 90 L HN -0.092 nan 8.230 nan 0.000 0.432 91 V N 0.008 119.895 119.914 -0.046 0.000 2.332 91 V HA -0.301 4.074 4.120 0.426 0.000 0.248 91 V C 2.276 178.380 176.094 0.016 0.000 1.055 91 V CA 1.981 64.278 62.300 -0.004 0.000 1.038 91 V CB -0.840 31.064 31.823 0.134 0.000 0.651 91 V HN 0.468 nan 8.190 nan 0.000 0.450 92 D N -0.429 119.981 120.400 0.016 0.000 2.149 92 D HA -0.153 4.742 4.640 0.426 0.000 0.198 92 D C 2.265 178.555 176.300 -0.017 0.000 0.990 92 D CA 1.008 55.010 54.000 0.003 0.000 0.839 92 D CB -0.123 40.677 40.800 -0.001 0.000 0.948 92 D HN 0.424 nan 8.370 nan 0.000 0.460 93 E N 0.652 120.830 120.200 -0.036 0.000 2.072 93 E HA -0.080 4.526 4.350 0.426 0.000 0.191 93 E C 2.129 178.704 176.600 -0.042 0.000 0.985 93 E CA 0.732 57.097 56.400 -0.058 0.000 0.801 93 E CB -0.270 29.372 29.700 -0.096 0.000 0.750 93 E HN 0.198 nan 8.360 nan 0.000 0.452 94 A N 1.101 123.902 122.820 -0.032 0.000 1.865 94 A HA -0.172 4.404 4.320 0.426 0.000 0.217 94 A C 2.633 180.218 177.584 0.002 0.000 1.191 94 A CA 1.791 53.819 52.037 -0.014 0.000 0.623 94 A CB -0.882 18.108 19.000 -0.017 0.000 0.826 94 A HN 0.140 nan 8.150 nan 0.000 0.444 95 V N 0.396 120.316 119.914 0.010 0.000 2.324 95 V HA -0.323 4.053 4.120 0.426 0.000 0.250 95 V C 2.564 178.663 176.094 0.008 0.000 1.060 95 V CA 2.548 64.858 62.300 0.017 0.000 1.042 95 V CB -0.740 31.095 31.823 0.019 0.000 0.650 95 V HN 0.724 nan 8.190 nan 0.000 0.450 96 K N 0.304 120.702 120.400 -0.004 0.000 2.026 96 K HA -0.180 4.396 4.320 0.426 0.000 0.208 96 K C 2.186 178.783 176.600 -0.005 0.000 1.048 96 K CA 1.615 57.897 56.287 -0.008 0.000 0.929 96 K CB -0.365 32.122 32.500 -0.022 0.000 0.713 96 K HN 0.424 nan 8.250 nan 0.000 0.439 97 A N 1.183 123.998 122.820 -0.009 0.000 1.933 97 A HA -0.095 4.481 4.320 0.426 0.000 0.218 97 A C 2.059 179.650 177.584 0.012 0.000 1.175 97 A CA 1.181 53.216 52.037 -0.003 0.000 0.628 97 A CB -0.542 18.453 19.000 -0.008 0.000 0.814 97 A HN 0.343 nan 8.150 nan 0.000 0.444 98 L N -1.210 120.024 121.223 0.018 0.000 2.275 98 L HA -0.132 4.463 4.340 0.426 0.000 0.215 98 L C 0.945 177.835 176.870 0.033 0.000 1.119 98 L CA 0.984 55.842 54.840 0.031 0.000 0.790 98 L CB -0.619 41.461 42.059 0.034 0.000 0.919 98 L HN 0.481 nan 8.230 nan 0.000 0.443 99 D N 0.275 120.689 120.400 0.024 0.000 2.701 99 D HA -0.205 4.690 4.640 0.426 0.000 0.235 99 D C 1.106 177.426 176.300 0.033 0.000 1.155 99 D CA 0.918 54.933 54.000 0.024 0.000 0.649 99 D CB -0.997 39.816 40.800 0.021 0.000 1.050 99 D HN 0.582 nan 8.370 nan 0.000 0.425 100 G N -0.499 108.324 108.800 0.039 0.000 2.189 100 G HA2 -0.441 3.775 3.960 0.426 0.000 0.267 100 G HA3 -0.441 3.775 3.960 0.426 0.000 0.267 100 G C 1.214 176.154 174.900 0.066 0.000 0.975 100 G CA 0.671 45.802 45.100 0.050 0.000 0.644 100 G HN 0.567 nan 8.290 nan 0.000 0.537 101 R N 0.157 120.696 120.500 0.065 0.000 2.193 101 R HA 0.408 5.003 4.340 0.426 0.000 0.213 101 R C 1.460 177.826 176.300 0.111 0.000 1.055 101 R CA 1.020 57.167 56.100 0.078 0.000 0.995 101 R CB 0.139 30.478 30.300 0.066 0.000 0.893 101 R HN 0.617 nan 8.270 nan 0.000 0.459 102 A N 0.375 123.261 122.820 0.109 0.000 2.325 102 A HA 0.299 4.875 4.320 0.426 0.000 0.333 102 A C 0.159 177.846 177.584 0.171 0.000 1.155 102 A CA -0.728 51.388 52.037 0.132 0.000 0.814 102 A CB 0.503 19.535 19.000 0.053 0.000 1.206 102 A HN 0.368 nan 8.150 nan 0.000 0.482 103 Y N 0.925 121.320 120.300 0.159 0.000 2.523 103 Y HA 0.515 5.322 4.550 0.428 0.000 0.279 103 Y C 0.077 176.098 175.900 0.202 0.000 1.139 103 Y CA 0.092 58.295 58.100 0.173 0.000 1.296 103 Y CB -0.087 38.492 38.460 0.200 0.000 1.045 103 Y HN 0.542 nan 8.280 nan 0.000 0.538 104 V N 1.067 120.796 119.914 -0.309 0.000 3.177 104 V HA 0.460 4.836 4.120 0.426 0.000 0.287 104 V C -2.241 173.746 176.094 -0.179 0.000 1.465 104 V CA -1.227 60.936 62.300 -0.228 0.000 1.020 104 V CB 2.151 33.831 31.823 -0.238 0.000 1.152 104 V HN 0.155 nan 8.190 nan 0.000 0.448 105 L N 5.536 126.736 121.223 -0.038 0.000 2.343 105 L HA 0.760 5.355 4.340 0.426 0.000 0.278 105 L C -0.509 176.434 176.870 0.122 0.000 0.996 105 L CA -0.077 54.784 54.840 0.035 0.000 0.831 105 L CB 1.343 43.480 42.059 0.131 0.000 1.232 105 L HN 0.826 nan 8.230 nan 0.000 0.413 106 R N 4.922 125.475 120.500 0.087 0.000 2.562 106 R HA 0.776 5.372 4.340 0.426 0.000 0.298 106 R C -1.853 174.624 176.300 0.295 0.000 0.961 106 R CA -0.545 55.633 56.100 0.130 0.000 0.881 106 R CB 1.201 31.625 30.300 0.205 0.000 1.159 106 R HN 0.613 nan 8.270 nan 0.000 0.450 107 F N 1.258 121.261 119.950 0.088 0.000 2.581 107 F HA 0.393 5.176 4.527 0.427 0.000 0.311 107 F C -1.418 174.404 175.800 0.036 0.000 1.113 107 F CA -1.624 56.381 58.000 0.008 0.000 0.935 107 F CB 1.740 40.697 39.000 -0.072 0.000 1.232 107 F HN 0.440 nan 8.300 nan 0.000 0.445 108 D N 1.685 122.175 120.400 0.151 0.000 2.517 108 D HA 0.269 5.165 4.640 0.426 0.000 0.301 108 D C -3.111 173.209 176.300 0.033 0.000 1.202 108 D CA -1.931 52.125 54.000 0.093 0.000 0.910 108 D CB 0.796 41.703 40.800 0.179 0.000 1.021 108 D HN 0.290 nan 8.370 nan 0.000 0.499 109 P HA 0.050 nan 4.420 nan 0.000 0.269 109 P C -0.172 176.976 177.300 -0.253 0.000 1.215 109 P CA -0.121 62.935 63.100 -0.073 0.000 0.780 109 P CB 1.191 32.897 31.700 0.010 0.000 0.898 110 E N 0.997 120.918 120.200 -0.466 0.000 2.148 110 E HA 0.234 4.840 4.350 0.426 0.000 0.308 110 E C -0.459 175.711 176.600 -0.717 0.000 1.278 110 E CA -0.239 55.496 56.400 -1.109 0.000 1.368 110 E CB 0.042 29.173 29.700 -0.949 0.000 1.229 110 E HN 0.193 nan 8.360 nan 0.000 0.494 111 V N 1.304 121.010 119.914 -0.347 0.000 2.604 111 V HA 0.396 4.772 4.120 0.426 0.000 0.305 111 V C 0.361 176.579 176.094 0.206 0.000 1.043 111 V CA -1.088 61.194 62.300 -0.031 0.000 0.888 111 V CB 1.803 33.653 31.823 0.046 0.000 0.995 111 V HN 0.511 nan 8.190 nan 0.000 0.429 112 A N 3.633 126.593 122.820 0.233 0.000 2.561 112 A HA 0.269 4.844 4.320 0.426 0.000 0.234 112 A C -0.502 177.252 177.584 0.283 0.000 1.055 112 A CA 0.311 52.519 52.037 0.285 0.000 0.756 112 A CB -0.210 18.892 19.000 0.171 0.000 0.986 112 A HN 0.928 nan 8.150 nan 0.000 0.505 113 Y N 2.414 122.831 120.300 0.196 0.000 2.326 113 Y HA 0.443 5.248 4.550 0.425 0.000 0.333 113 Y C 0.521 176.507 175.900 0.143 0.000 1.240 113 Y CA 0.718 58.915 58.100 0.163 0.000 1.365 113 Y CB 0.761 39.280 38.460 0.099 0.000 1.289 113 Y HN 1.087 nan 8.280 nan 0.000 0.548 114 S N 3.016 118.122 115.700 -0.990 0.000 2.556 114 S HA 0.195 4.921 4.470 0.426 0.000 0.280 114 S C -0.596 173.552 174.600 -0.753 0.000 1.141 114 S CA -0.830 57.019 58.200 -0.584 0.000 0.883 114 S CB 1.075 64.180 63.200 -0.158 0.000 1.103 114 S HN 0.717 nan 8.310 nan 0.000 0.453 115 D N 1.485 121.669 120.400 -0.359 0.000 2.144 115 D HA -0.136 4.759 4.640 0.426 0.000 0.199 115 D C 1.749 177.998 176.300 -0.086 0.000 0.984 115 D CA 1.390 55.302 54.000 -0.146 0.000 0.834 115 D CB -0.040 40.773 40.800 0.022 0.000 0.955 115 D HN 0.756 nan 8.370 nan 0.000 0.465 116 E N 0.849 121.018 120.200 -0.053 0.000 2.038 116 E HA -0.192 4.413 4.350 0.426 0.000 0.195 116 E C 2.079 178.728 176.600 0.082 0.000 1.000 116 E CA 0.796 57.205 56.400 0.014 0.000 0.803 116 E CB -0.638 29.069 29.700 0.011 0.000 0.750 116 E HN 0.395 nan 8.360 nan 0.000 0.448 117 F N 1.008 120.870 119.950 -0.147 0.000 2.146 117 F HA -0.219 4.563 4.527 0.424 0.000 0.298 117 F C 2.346 178.084 175.800 -0.103 0.000 1.096 117 F CA 1.285 59.210 58.000 -0.126 0.000 1.275 117 F CB -0.078 38.831 39.000 -0.153 0.000 1.008 117 F HN 0.133 nan 8.300 nan 0.000 0.480 118 N N -0.018 118.571 118.700 -0.185 0.000 2.104 118 N HA -0.176 4.819 4.740 0.426 0.000 0.190 118 N C 1.567 177.033 175.510 -0.074 0.000 1.024 118 N CA 2.257 55.188 53.050 -0.198 0.000 0.853 118 N CB -0.477 37.960 38.487 -0.083 0.000 1.008 118 N HN 0.158 nan 8.380 nan 0.000 0.424 119 T N -1.062 113.486 114.554 -0.010 0.000 2.777 119 T HA -0.088 4.517 4.350 0.426 0.000 0.266 119 T C 1.732 176.477 174.700 0.075 0.000 1.040 119 T CA 1.734 63.856 62.100 0.037 0.000 1.141 119 T CB -0.694 68.201 68.868 0.045 0.000 0.868 119 T HN 0.311 nan 8.240 nan 0.000 0.444 120 T N 2.504 117.120 114.554 0.104 0.000 2.708 120 T HA 0.021 4.627 4.350 0.426 0.000 0.266 120 T C 1.995 176.820 174.700 0.208 0.000 1.037 120 T CA 0.913 63.124 62.100 0.185 0.000 1.146 120 T CB -0.496 68.496 68.868 0.207 0.000 0.865 120 T HN 0.238 nan 8.240 nan 0.000 0.435 121 L N 0.741 122.000 121.223 0.060 0.000 2.042 121 L HA -0.175 4.421 4.340 0.426 0.000 0.210 121 L C 2.927 179.937 176.870 0.234 0.000 1.076 121 L CA 1.478 56.376 54.840 0.098 0.000 0.749 121 L CB -0.602 41.320 42.059 -0.229 0.000 0.893 121 L HN 0.328 nan 8.230 nan 0.000 0.432 122 Q N -0.445 119.424 119.800 0.114 0.000 2.119 122 Q HA -0.201 4.395 4.340 0.426 0.000 0.201 122 Q C 1.736 177.797 176.000 0.101 0.000 0.972 122 Q CA 1.306 57.168 55.803 0.098 0.000 0.847 122 Q CB -0.126 28.646 28.738 0.057 0.000 0.903 122 Q HN 0.484 nan 8.270 nan 0.000 0.433 123 D N -0.047 120.431 120.400 0.131 0.000 2.178 123 D HA -0.121 4.775 4.640 0.426 0.000 0.201 123 D C 1.272 177.606 176.300 0.057 0.000 0.980 123 D CA 1.046 55.102 54.000 0.093 0.000 0.842 123 D CB -0.082 40.788 40.800 0.117 0.000 0.948 123 D HN 0.390 nan 8.370 nan 0.000 0.472 124 H N -0.807 118.295 119.070 0.054 0.000 2.533 124 H HA 0.185 4.998 4.556 0.427 0.000 0.271 124 H C 1.329 176.546 175.328 -0.186 0.000 1.000 124 H CA 0.620 56.671 56.048 0.004 0.000 1.149 124 H CB 0.736 30.590 29.762 0.154 0.000 1.375 124 H HN 0.225 nan 8.280 nan 0.000 0.582 125 G N 0.429 109.193 108.800 -0.061 0.000 2.194 125 G HA2 -0.264 3.952 3.960 0.426 0.000 0.236 125 G HA3 -0.264 3.952 3.960 0.426 0.000 0.236 125 G C -0.210 174.570 174.900 -0.201 0.000 0.987 125 G CA -0.277 44.721 45.100 -0.171 0.000 0.635 125 G HN 0.356 nan 8.290 nan 0.000 0.520 126 Y N -0.140 120.171 120.300 0.019 0.000 2.301 126 Y HA 0.511 5.317 4.550 0.427 0.000 0.328 126 Y C 0.880 176.744 175.900 -0.060 0.000 1.242 126 Y CA -0.628 57.453 58.100 -0.033 0.000 1.323 126 Y CB 1.424 39.858 38.460 -0.043 0.000 1.266 126 Y HN 0.019 nan 8.280 nan 0.000 0.527 127 V N 2.462 122.423 119.914 0.079 0.000 2.370 127 V HA 0.304 4.679 4.120 0.426 0.000 0.283 127 V C -0.093 176.021 176.094 0.035 0.000 1.023 127 V CA -0.731 61.594 62.300 0.040 0.000 0.857 127 V CB 1.309 33.136 31.823 0.007 0.000 0.985 127 V HN 0.902 nan 8.190 nan 0.000 0.443 128 T N 3.240 117.810 114.554 0.026 0.000 2.895 128 T HA 0.689 5.295 4.350 0.426 0.000 0.283 128 T C -0.381 174.339 174.700 0.033 0.000 1.014 128 T CA -0.943 61.152 62.100 -0.008 0.000 1.037 128 T CB 1.380 70.225 68.868 -0.039 0.000 1.006 128 T HN 0.590 nan 8.240 nan 0.000 0.468 129 R N 3.069 123.586 120.500 0.028 0.000 2.422 129 R HA 0.450 5.045 4.340 0.426 0.000 0.307 129 R C 0.309 176.626 176.300 0.028 0.000 1.004 129 R CA -0.659 55.465 56.100 0.040 0.000 0.882 129 R CB 0.894 31.229 30.300 0.060 0.000 1.164 129 R HN 0.961 nan 8.270 nan 0.000 0.489 130 N N 1.127 119.832 118.700 0.008 0.000 2.483 130 N HA 0.055 5.050 4.740 0.426 0.000 0.153 130 N C 0.646 176.101 175.510 -0.092 0.000 1.848 130 N CA -0.745 52.286 53.050 -0.032 0.000 1.345 130 N CB 0.419 38.893 38.487 -0.022 0.000 0.966 130 N HN 0.097 nan 8.380 nan 0.000 0.590 131 R N 1.221 121.603 120.500 -0.197 0.000 2.293 131 R HA 0.020 4.616 4.340 0.426 0.000 0.219 131 R C 1.056 177.300 176.300 -0.093 0.000 1.091 131 R CA 1.324 57.308 56.100 -0.194 0.000 1.004 131 R CB -0.504 29.607 30.300 -0.315 0.000 0.865 131 R HN 0.526 nan 8.270 nan 0.000 0.469 132 N N 0.167 118.835 118.700 -0.054 0.000 2.336 132 N HA -0.035 4.961 4.740 0.426 0.000 0.189 132 N C 0.524 176.021 175.510 -0.021 0.000 1.113 132 N CA 0.239 53.274 53.050 -0.025 0.000 0.858 132 N CB 0.240 38.726 38.487 -0.002 0.000 0.970 132 N HN 0.042 nan 8.380 nan 0.000 0.471 133 V N -3.254 116.648 119.914 -0.021 0.000 3.103 133 V HA 0.870 5.246 4.120 0.426 0.000 0.318 133 V C 0.242 176.334 176.094 -0.003 0.000 1.114 133 V CA -1.491 60.803 62.300 -0.011 0.000 1.020 133 V CB 0.996 32.821 31.823 0.003 0.000 1.085 133 V HN 0.158 nan 8.190 nan 0.000 0.446 134 A N 0.761 123.590 122.820 0.015 0.000 2.520 134 A HA 0.255 4.830 4.320 0.426 0.000 0.245 134 A C 0.674 178.273 177.584 0.024 0.000 1.072 134 A CA 0.194 52.247 52.037 0.027 0.000 0.761 134 A CB -0.509 18.527 19.000 0.060 0.000 1.004 134 A HN 0.966 nan 8.150 nan 0.000 0.499 135 D N 0.871 121.278 120.400 0.012 0.000 2.384 135 D HA 0.245 5.141 4.640 0.426 0.000 0.222 135 D C 0.755 177.068 176.300 0.022 0.000 0.976 135 D CA 1.923 55.929 54.000 0.010 0.000 0.915 135 D CB -0.002 40.798 40.800 -0.000 0.000 0.896 135 D HN 0.788 nan 8.370 nan 0.000 0.523 136 A N -1.578 121.259 122.820 0.027 0.000 2.557 136 A HA 0.727 5.303 4.320 0.426 0.000 0.292 136 A C 0.133 177.730 177.584 0.023 0.000 1.139 136 A CA -0.181 51.872 52.037 0.027 0.000 0.665 136 A CB 0.918 19.931 19.000 0.022 0.000 1.285 136 A HN 0.415 nan 8.150 nan 0.000 0.433 137 G N -1.720 107.083 108.800 0.006 0.000 2.710 137 G HA2 0.263 4.478 3.960 0.426 0.000 0.668 137 G HA3 0.263 4.478 3.960 0.426 0.000 0.668 137 G C 0.205 175.078 174.900 -0.047 0.000 1.320 137 G CA 0.637 45.719 45.100 -0.030 0.000 0.860 137 G HN 2.221 nan 8.290 nan 0.000 0.538 138 M N -0.932 118.591 119.600 -0.129 0.000 2.700 138 M HA 0.247 4.982 4.480 0.426 0.000 0.249 138 M C 1.283 177.531 176.300 -0.087 0.000 1.082 138 M CA 1.948 57.165 55.300 -0.138 0.000 1.077 138 M CB -0.863 31.616 32.600 -0.201 0.000 1.477 138 M HN 0.593 nan 8.290 nan 0.000 0.529 139 H N -0.355 118.695 119.070 -0.032 0.000 2.654 139 H HA 0.589 5.400 4.556 0.426 0.000 0.264 139 H C 1.436 176.752 175.328 -0.018 0.000 0.954 139 H CA -0.226 55.802 56.048 -0.034 0.000 1.199 139 H CB 0.472 30.215 29.762 -0.032 0.000 1.446 139 H HN 0.499 nan 8.280 nan 0.000 0.516 140 A N 1.130 124.011 122.820 0.102 0.000 2.227 140 A HA 0.127 4.702 4.320 0.426 0.000 0.279 140 A C 0.813 178.433 177.584 0.060 0.000 1.367 140 A CA 0.362 52.438 52.037 0.065 0.000 0.824 140 A CB -0.259 18.769 19.000 0.047 0.000 1.214 140 A HN 0.358 nan 8.150 nan 0.000 0.514 141 T N -2.382 112.206 114.554 0.057 0.000 2.928 141 T HA 0.558 5.164 4.350 0.426 0.000 0.284 141 T C 1.113 175.855 174.700 0.070 0.000 1.008 141 T CA -0.308 61.833 62.100 0.068 0.000 1.057 141 T CB 0.807 69.722 68.868 0.078 0.000 1.018 141 T HN 0.349 nan 8.240 nan 0.000 0.493 142 I N -0.032 120.578 120.570 0.068 0.000 2.163 142 I HA -0.116 4.310 4.170 0.426 0.000 0.243 142 I C 1.241 177.436 176.117 0.131 0.000 1.085 142 I CA 1.261 62.601 61.300 0.065 0.000 1.347 142 I CB -0.155 37.829 38.000 -0.026 0.000 1.044 142 I HN 0.557 nan 8.210 nan 0.000 0.408 143 Q N 1.650 121.551 119.800 0.169 0.000 2.266 143 Q HA 0.361 4.956 4.340 0.426 0.000 0.261 143 Q C -2.268 173.816 176.000 0.140 0.000 0.985 143 Q CA -2.202 53.710 55.803 0.181 0.000 0.873 143 Q CB 0.959 29.825 28.738 0.213 0.000 1.306 143 Q HN 0.067 nan 8.270 nan 0.000 0.447 144 P HA 0.152 nan 4.420 nan 0.000 0.271 144 P C 0.029 177.370 177.300 0.069 0.000 1.220 144 P CA 0.035 63.185 63.100 0.084 0.000 0.768 144 P CB 1.007 32.755 31.700 0.080 0.000 0.848 145 R N 1.749 122.273 120.500 0.040 0.000 2.153 145 R HA 0.117 4.712 4.340 0.426 0.000 0.218 145 R C 0.725 176.930 176.300 -0.157 0.000 1.072 145 R CA 0.540 56.647 56.100 0.013 0.000 0.990 145 R CB -0.126 30.188 30.300 0.023 0.000 0.889 145 R HN 0.474 nan 8.270 nan 0.000 0.452 146 L N 2.278 123.432 121.223 -0.115 0.000 2.265 146 L HA 0.227 4.823 4.340 0.426 0.000 0.288 146 L C -0.920 175.871 176.870 -0.132 0.000 1.058 146 L CA -0.332 54.422 54.840 -0.143 0.000 0.809 146 L CB 1.159 43.185 42.059 -0.055 0.000 1.179 146 L HN 0.065 nan 8.230 nan 0.000 0.429 147 N N 3.454 122.023 118.700 -0.218 0.000 2.260 147 N HA 0.464 5.460 4.740 0.426 0.000 0.293 147 N C -0.950 174.522 175.510 -0.063 0.000 1.058 147 N CA -0.712 52.260 53.050 -0.130 0.000 0.824 147 N CB 1.887 40.259 38.487 -0.192 0.000 1.551 147 N HN 0.364 nan 8.380 nan 0.000 0.475 148 M N 1.983 121.596 119.600 0.021 0.000 2.201 148 M HA 0.267 5.002 4.480 0.426 0.000 0.345 148 M C -0.864 175.448 176.300 0.022 0.000 1.352 148 M CA -0.372 54.962 55.300 0.056 0.000 1.218 148 M CB -0.322 32.341 32.600 0.105 0.000 1.512 148 M HN 0.232 nan 8.290 nan 0.000 0.447 149 V N 5.066 124.993 119.914 0.021 0.000 2.417 149 V HA 0.390 4.766 4.120 0.426 0.000 0.291 149 V C -0.294 175.839 176.094 0.066 0.000 1.024 149 V CA -0.968 61.342 62.300 0.017 0.000 0.861 149 V CB 2.115 33.950 31.823 0.018 0.000 0.985 149 V HN 0.654 nan 8.190 nan 0.000 0.436 150 L N 4.257 125.538 121.223 0.098 0.000 2.265 150 L HA 0.526 5.122 4.340 0.426 0.000 0.288 150 L C -0.063 176.879 176.870 0.120 0.000 1.058 150 L CA 0.250 55.173 54.840 0.139 0.000 0.809 150 L CB 1.023 43.215 42.059 0.222 0.000 1.179 150 L HN 0.648 nan 8.230 nan 0.000 0.429 151 D N 4.788 125.257 120.400 0.115 0.000 2.479 151 D HA 0.134 5.029 4.640 0.426 0.000 0.218 151 D C 1.100 177.487 176.300 0.145 0.000 1.131 151 D CA -0.042 54.017 54.000 0.097 0.000 0.916 151 D CB 0.491 41.329 40.800 0.064 0.000 1.022 151 D HN 0.655 nan 8.370 nan 0.000 0.515 152 L N 2.193 123.490 121.223 0.123 0.000 2.265 152 L HA -0.130 4.465 4.340 0.426 0.000 0.215 152 L C 2.354 179.311 176.870 0.144 0.000 1.117 152 L CA 1.278 56.207 54.840 0.148 0.000 0.782 152 L CB -0.580 41.515 42.059 0.060 0.000 0.914 152 L HN 0.428 nan 8.230 nan 0.000 0.441 153 T N -3.683 110.910 114.554 0.066 0.000 3.098 153 T HA -0.123 4.482 4.350 0.426 0.000 0.266 153 T C 1.543 176.229 174.700 -0.024 0.000 1.145 153 T CA 0.638 62.748 62.100 0.016 0.000 1.092 153 T CB -0.185 68.675 68.868 -0.014 0.000 0.908 153 T HN 0.328 nan 8.240 nan 0.000 0.526 154 K N -0.018 120.359 120.400 -0.038 0.000 2.418 154 K HA 0.192 4.767 4.320 0.426 0.000 0.195 154 K C -0.481 175.788 176.600 -0.552 0.000 1.035 154 K CA 0.371 56.479 56.287 -0.297 0.000 1.003 154 K CB 0.161 32.419 32.500 -0.403 0.000 0.793 154 K HN 0.448 nan 8.250 nan 0.000 0.494 155 F N 1.070 120.982 119.950 -0.063 0.000 2.523 155 F HA 0.220 5.002 4.527 0.425 0.000 0.322 155 F C -1.731 174.036 175.800 -0.055 0.000 1.361 155 F CA -2.222 55.738 58.000 -0.067 0.000 1.151 155 F CB 1.120 40.065 39.000 -0.091 0.000 1.391 155 F HN -0.127 nan 8.300 nan 0.000 0.566 156 P HA -0.174 nan 4.420 nan 0.000 0.218 156 P C 0.490 177.811 177.300 0.036 0.000 1.146 156 P CA 1.518 64.636 63.100 0.030 0.000 0.813 156 P CB 0.460 32.156 31.700 -0.007 0.000 0.778 157 D N -0.364 120.066 120.400 0.050 0.000 2.348 157 D HA 0.162 5.058 4.640 0.426 0.000 0.211 157 D C 0.784 177.108 176.300 0.040 0.000 0.998 157 D CA 0.089 54.111 54.000 0.037 0.000 0.873 157 D CB -0.466 40.353 40.800 0.031 0.000 0.925 157 D HN 0.127 nan 8.370 nan 0.000 0.524 158 A N 0.944 123.802 122.820 0.063 0.000 2.566 158 A HA -0.037 4.538 4.320 0.426 0.000 0.245 158 A C 1.377 178.956 177.584 -0.008 0.000 1.056 158 A CA 0.470 52.515 52.037 0.013 0.000 0.757 158 A CB 0.368 19.354 19.000 -0.023 0.000 0.979 158 A HN -0.065 nan 8.150 nan 0.000 0.508 159 K N 0.705 121.093 120.400 -0.020 0.000 2.350 159 K HA 0.098 4.674 4.320 0.426 0.000 0.196 159 K C 0.791 177.375 176.600 -0.026 0.000 1.084 159 K CA 1.570 57.847 56.287 -0.016 0.000 0.967 159 K CB 0.291 32.784 32.500 -0.012 0.000 0.950 159 K HN 0.924 nan 8.250 nan 0.000 0.512 160 T N -2.685 111.844 114.554 -0.042 0.000 2.901 160 T HA 0.272 4.878 4.350 0.426 0.000 0.293 160 T C 1.083 175.745 174.700 -0.063 0.000 1.084 160 T CA -0.535 61.537 62.100 -0.047 0.000 1.008 160 T CB 1.707 70.545 68.868 -0.051 0.000 1.170 160 T HN -0.113 nan 8.240 nan 0.000 0.509 161 T N 1.399 115.925 114.554 -0.046 0.000 2.653 161 T HA -0.121 4.485 4.350 0.426 0.000 0.268 161 T C 1.939 176.662 174.700 0.038 0.000 1.035 161 T CA 1.890 63.986 62.100 -0.008 0.000 1.154 161 T CB -0.670 68.218 68.868 0.034 0.000 0.862 161 T HN 0.533 nan 8.240 nan 0.000 0.441 162 L N 1.037 122.272 121.223 0.020 0.000 2.129 162 L HA -0.157 4.439 4.340 0.426 0.000 0.212 162 L C 2.283 179.144 176.870 -0.016 0.000 1.087 162 L CA 1.169 56.032 54.840 0.039 0.000 0.757 162 L CB -0.623 41.428 42.059 -0.014 0.000 0.896 162 L HN 0.204 nan 8.230 nan 0.000 0.434 163 D N -0.084 120.265 120.400 -0.086 0.000 2.351 163 D HA -0.112 4.784 4.640 0.426 0.000 0.216 163 D C 2.089 178.207 176.300 -0.304 0.000 0.968 163 D CA 1.018 54.944 54.000 -0.124 0.000 0.899 163 D CB 0.065 40.812 40.800 -0.089 0.000 0.907 163 D HN 0.404 nan 8.370 nan 0.000 0.514 164 L N -1.047 119.847 121.223 -0.547 0.000 2.529 164 L HA 0.058 4.653 4.340 0.426 0.000 0.223 164 L C 0.177 176.387 176.870 -1.101 0.000 1.113 164 L CA 0.275 54.365 54.840 -1.250 0.000 0.861 164 L CB 0.016 41.219 42.059 -1.427 0.000 1.012 164 L HN -0.072 nan 8.230 nan 0.000 0.461 165 Y N -0.457 119.688 120.300 -0.258 0.000 2.598 165 Y HA 0.468 5.273 4.550 0.425 0.000 0.340 165 Y C -2.133 173.704 175.900 -0.105 0.000 1.038 165 Y CA -2.857 55.139 58.100 -0.173 0.000 1.100 165 Y CB 0.712 39.049 38.460 -0.206 0.000 1.281 165 Y HN -0.248 nan 8.280 nan 0.000 0.488 166 P HA 0.098 nan 4.420 nan 0.000 0.274 166 P C 0.063 177.369 177.300 0.010 0.000 1.237 166 P CA -0.074 63.047 63.100 0.034 0.000 0.793 166 P CB 1.477 33.189 31.700 0.020 0.000 0.977 167 S N 0.889 116.587 115.700 -0.003 0.000 2.380 167 S HA -0.225 4.501 4.470 0.426 0.000 0.229 167 S C 1.774 176.350 174.600 -0.041 0.000 1.043 167 S CA 1.707 59.897 58.200 -0.018 0.000 1.038 167 S CB -0.625 62.568 63.200 -0.013 0.000 0.872 167 S HN 0.622 nan 8.310 nan 0.000 0.456 168 K N 0.557 120.928 120.400 -0.047 0.000 2.063 168 K HA -0.133 4.442 4.320 0.426 0.000 0.208 168 K C 1.940 178.465 176.600 -0.125 0.000 1.048 168 K CA 1.731 57.976 56.287 -0.070 0.000 0.928 168 K CB -0.346 32.118 32.500 -0.060 0.000 0.713 168 K HN 0.324 nan 8.250 nan 0.000 0.442 169 T N 1.195 115.653 114.554 -0.159 0.000 2.904 169 T HA -0.031 4.574 4.350 0.426 0.000 0.267 169 T C 1.537 176.065 174.700 -0.286 0.000 1.059 169 T CA 1.060 62.977 62.100 -0.306 0.000 1.137 169 T CB 0.006 68.641 68.868 -0.387 0.000 0.879 169 T HN 0.321 nan 8.240 nan 0.000 0.467 170 K N 1.269 121.583 120.400 -0.144 0.000 2.103 170 K HA -0.058 4.517 4.320 0.426 0.000 0.207 170 K C 2.693 179.235 176.600 -0.096 0.000 1.048 170 K CA 1.349 57.578 56.287 -0.096 0.000 0.930 170 K CB -0.203 32.274 32.500 -0.037 0.000 0.716 170 K HN 0.168 nan 8.250 nan 0.000 0.444 171 S N 1.297 116.940 115.700 -0.096 0.000 2.356 171 S HA -0.131 4.594 4.470 0.426 0.000 0.223 171 S C 1.729 176.269 174.600 -0.100 0.000 1.032 171 S CA 1.336 59.490 58.200 -0.078 0.000 1.005 171 S CB -0.088 63.070 63.200 -0.071 0.000 0.867 171 S HN 0.295 nan 8.310 nan 0.000 0.449 172 K N 0.738 121.038 120.400 -0.166 0.000 2.097 172 K HA 0.012 4.588 4.320 0.426 0.000 0.206 172 K C 1.892 178.429 176.600 -0.105 0.000 1.049 172 K CA 1.174 57.348 56.287 -0.188 0.000 0.933 172 K CB -0.299 32.004 32.500 -0.329 0.000 0.717 172 K HN 0.361 nan 8.250 nan 0.000 0.442 173 I N 0.944 121.428 120.570 -0.143 0.000 2.500 173 I HA -0.194 4.231 4.170 0.426 0.000 0.252 173 I C 2.058 178.311 176.117 0.227 0.000 1.142 173 I CA 1.017 62.339 61.300 0.036 0.000 1.451 173 I CB -0.058 37.913 38.000 -0.049 0.000 1.093 173 I HN 0.080 nan 8.210 nan 0.000 0.430 174 K N 0.573 121.044 120.400 0.118 0.000 2.155 174 K HA -0.145 4.431 4.320 0.426 0.000 0.203 174 K C 2.167 178.890 176.600 0.205 0.000 1.052 174 K CA 0.750 57.140 56.287 0.171 0.000 0.948 174 K CB -0.087 32.448 32.500 0.059 0.000 0.728 174 K HN 0.135 nan 8.250 nan 0.000 0.448 175 R N 1.210 121.765 120.500 0.093 0.000 2.115 175 R HA -0.155 4.440 4.340 0.426 0.000 0.239 175 R C -0.913 175.444 176.300 0.094 0.000 1.133 175 R CA 2.245 58.367 56.100 0.037 0.000 0.935 175 R CB -1.080 29.134 30.300 -0.143 0.000 0.853 175 R HN 0.119 nan 8.270 nan 0.000 0.433 176 P HA -0.184 nan 4.420 nan 0.000 0.215 176 P C 1.052 178.314 177.300 -0.062 0.000 1.153 176 P CA 1.627 64.740 63.100 0.021 0.000 0.853 176 P CB -0.223 31.432 31.700 -0.075 0.000 0.788 177 F N 0.726 120.733 119.950 0.095 0.000 2.146 177 F HA -0.054 4.728 4.527 0.425 0.000 0.298 177 F C 3.003 178.833 175.800 0.050 0.000 1.096 177 F CA 1.274 59.313 58.000 0.066 0.000 1.275 177 F CB -1.067 37.967 39.000 0.057 0.000 1.008 177 F HN -0.166 nan 8.300 nan 0.000 0.480 178 R N 0.591 121.231 120.500 0.235 0.000 2.152 178 R HA -0.141 4.455 4.340 0.426 0.000 0.232 178 R C 0.716 177.080 176.300 0.107 0.000 1.117 178 R CA 1.751 57.936 56.100 0.141 0.000 0.981 178 R CB -0.372 29.994 30.300 0.109 0.000 0.870 178 R HN 0.101 nan 8.270 nan 0.000 0.451 179 D N -0.912 119.553 120.400 0.108 0.000 2.325 179 D HA 0.163 5.058 4.640 0.426 0.000 0.225 179 D C 0.759 177.065 176.300 0.009 0.000 1.096 179 D CA 0.876 54.937 54.000 0.102 0.000 0.844 179 D CB 0.887 41.815 40.800 0.214 0.000 0.925 179 D HN 0.521 nan 8.370 nan 0.000 0.513 180 G N -0.116 108.689 108.800 0.009 0.000 2.194 180 G HA2 -0.289 3.927 3.960 0.426 0.000 0.236 180 G HA3 -0.289 3.927 3.960 0.426 0.000 0.236 180 G C 0.509 175.369 174.900 -0.066 0.000 0.987 180 G CA 0.065 45.142 45.100 -0.038 0.000 0.635 180 G HN 0.282 nan 8.290 nan 0.000 0.520 181 V N 1.059 120.915 119.914 -0.096 0.000 2.673 181 V HA 0.437 4.812 4.120 0.426 0.000 0.303 181 V C 0.586 176.637 176.094 -0.073 0.000 1.046 181 V CA 0.695 62.911 62.300 -0.139 0.000 1.126 181 V CB 1.360 33.040 31.823 -0.239 0.000 0.934 181 V HN 0.434 nan 8.190 nan 0.000 0.487 182 E N 2.524 122.717 120.200 -0.011 0.000 2.293 182 E HA 0.655 5.260 4.350 0.426 0.000 0.270 182 E C -1.633 175.039 176.600 0.120 0.000 0.879 182 E CA -0.640 55.818 56.400 0.097 0.000 0.756 182 E CB 2.592 32.350 29.700 0.096 0.000 1.208 182 E HN 0.450 nan 8.360 nan 0.000 0.428 183 V N 3.730 123.758 119.914 0.189 0.000 2.487 183 V HA 0.346 4.722 4.120 0.426 0.000 0.298 183 V C -0.394 175.803 176.094 0.172 0.000 1.028 183 V CA -0.864 61.540 62.300 0.172 0.000 0.860 183 V CB 1.349 33.305 31.823 0.222 0.000 0.991 183 V HN 0.666 nan 8.190 nan 0.000 0.427 184 H N 2.098 121.187 119.070 0.031 0.000 2.679 184 H HA 0.897 5.709 4.556 0.426 0.000 0.367 184 H C -0.646 174.598 175.328 -0.140 0.000 1.162 184 H CA -0.686 55.337 56.048 -0.043 0.000 1.181 184 H CB 2.211 31.950 29.762 -0.038 0.000 1.693 184 H HN 0.650 nan 8.280 nan 0.000 0.538 185 S N 0.792 116.328 115.700 -0.273 0.000 2.607 185 S HA 0.849 5.574 4.470 0.426 0.000 0.273 185 S C -0.192 174.172 174.600 -0.393 0.000 1.148 185 S CA -0.170 57.693 58.200 -0.562 0.000 0.833 185 S CB 2.381 64.827 63.200 -1.257 0.000 1.130 185 S HN 1.397 nan 8.310 nan 0.000 0.470 186 G N 0.462 109.016 108.800 -0.409 0.000 2.336 186 G HA2 0.318 4.534 3.960 0.426 0.000 0.286 186 G HA3 0.318 4.534 3.960 0.426 0.000 0.286 186 G C -1.569 173.213 174.900 -0.195 0.000 1.269 186 G CA -0.472 44.472 45.100 -0.260 0.000 0.873 186 G HN 0.866 nan 8.290 nan 0.000 0.494 187 N N 0.019 118.657 118.700 -0.103 0.000 2.588 187 N HA 0.322 5.318 4.740 0.426 0.000 0.298 187 N C 0.297 175.795 175.510 -0.020 0.000 1.718 187 N CA 0.257 53.275 53.050 -0.053 0.000 0.888 187 N CB 0.413 38.889 38.487 -0.018 0.000 1.389 187 N HN 0.737 nan 8.380 nan 0.000 0.491 188 S N -0.973 114.717 115.700 -0.017 0.000 2.693 188 S HA 0.531 5.256 4.470 0.426 0.000 0.276 188 S C 1.524 176.132 174.600 0.012 0.000 1.192 188 S CA -0.329 57.871 58.200 0.000 0.000 0.994 188 S CB 1.765 64.967 63.200 0.004 0.000 1.012 188 S HN 0.210 nan 8.310 nan 0.000 0.550 189 A N 1.124 123.952 122.820 0.014 0.000 1.972 189 A HA 0.001 4.577 4.320 0.426 0.000 0.219 189 A C 2.170 179.775 177.584 0.034 0.000 1.169 189 A CA 2.038 54.086 52.037 0.019 0.000 0.635 189 A CB -1.810 17.197 19.000 0.011 0.000 0.810 189 A HN 0.867 nan 8.150 nan 0.000 0.446 190 T N 0.111 114.686 114.554 0.035 0.000 2.746 190 T HA -0.136 4.470 4.350 0.426 0.000 0.267 190 T C 1.701 176.448 174.700 0.078 0.000 1.039 190 T CA 1.766 63.896 62.100 0.050 0.000 1.142 190 T CB -0.245 68.648 68.868 0.042 0.000 0.866 190 T HN 0.704 nan 8.240 nan 0.000 0.444 191 E N 0.462 120.706 120.200 0.073 0.000 2.208 191 E HA -0.013 4.592 4.350 0.426 0.000 0.193 191 E C 2.039 178.696 176.600 0.095 0.000 0.988 191 E CA 0.373 56.822 56.400 0.081 0.000 0.828 191 E CB -0.137 29.578 29.700 0.026 0.000 0.763 191 E HN 0.231 nan 8.360 nan 0.000 0.478 192 L N 1.512 122.784 121.223 0.082 0.000 2.072 192 L HA -0.124 4.471 4.340 0.426 0.000 0.205 192 L C 1.439 178.426 176.870 0.194 0.000 1.079 192 L CA 1.842 56.753 54.840 0.118 0.000 0.752 192 L CB -0.234 41.864 42.059 0.064 0.000 0.906 192 L HN -0.084 nan 8.230 nan 0.000 0.436 193 D N -0.106 120.375 120.400 0.135 0.000 2.117 193 D HA -0.187 4.709 4.640 0.426 0.000 0.197 193 D C 2.055 178.449 176.300 0.156 0.000 0.987 193 D CA 1.469 55.559 54.000 0.149 0.000 0.829 193 D CB 0.006 40.863 40.800 0.095 0.000 0.961 193 D HN 0.528 nan 8.370 nan 0.000 0.460 194 E N -0.186 120.093 120.200 0.131 0.000 2.058 194 E HA -0.185 4.421 4.350 0.426 0.000 0.194 194 E C 2.001 178.657 176.600 0.093 0.000 0.997 194 E CA 0.629 57.092 56.400 0.105 0.000 0.801 194 E CB -0.267 29.505 29.700 0.120 0.000 0.746 194 E HN 0.279 nan 8.360 nan 0.000 0.450 195 F N 1.056 121.014 119.950 0.014 0.000 2.069 195 F HA -0.240 4.547 4.527 0.434 0.000 0.298 195 F C 2.065 177.863 175.800 -0.004 0.000 1.113 195 F CA 1.294 59.279 58.000 -0.024 0.000 1.214 195 F CB -0.481 38.455 39.000 -0.107 0.000 0.978 195 F HN -0.061 nan 8.300 nan 0.000 0.474 196 F N 1.582 121.335 119.950 -0.330 0.000 2.161 196 F HA -0.195 4.587 4.527 0.425 0.000 0.300 196 F C 2.578 178.208 175.800 -0.282 0.000 1.089 196 F CA 2.242 60.018 58.000 -0.373 0.000 1.282 196 F CB -0.705 38.261 39.000 -0.057 0.000 1.010 196 F HN 0.047 nan 8.300 nan 0.000 0.485 197 K N -0.461 119.856 120.400 -0.138 0.000 2.057 197 K HA -0.193 4.382 4.320 0.426 0.000 0.207 197 K C 2.071 178.501 176.600 -0.283 0.000 1.049 197 K CA 2.005 58.183 56.287 -0.183 0.000 0.931 197 K CB -0.391 32.072 32.500 -0.061 0.000 0.714 197 K HN 0.443 nan 8.250 nan 0.000 0.440 198 T N -1.888 112.499 114.554 -0.279 0.000 2.904 198 T HA -0.158 4.448 4.350 0.426 0.000 0.267 198 T C 1.880 176.368 174.700 -0.354 0.000 1.059 198 T CA 0.787 62.733 62.100 -0.256 0.000 1.137 198 T CB -0.519 68.254 68.868 -0.159 0.000 0.879 198 T HN 0.347 nan 8.240 nan 0.000 0.467 199 Y N 3.418 123.265 120.300 -0.755 0.000 2.133 199 Y HA -0.133 4.675 4.550 0.430 0.000 0.287 199 Y C 2.801 178.318 175.900 -0.638 0.000 1.134 199 Y CA 2.163 59.788 58.100 -0.791 0.000 1.133 199 Y CB -0.922 36.747 38.460 -1.319 0.000 0.987 199 Y HN 0.417 nan 8.280 nan 0.000 0.502 200 T N -3.492 110.533 114.554 -0.881 0.000 2.821 200 T HA -0.148 4.458 4.350 0.426 0.000 0.267 200 T C 1.827 176.173 174.700 -0.590 0.000 1.046 200 T CA 1.766 63.278 62.100 -0.979 0.000 1.139 200 T CB -1.101 67.109 68.868 -1.097 0.000 0.871 200 T HN 0.347 nan 8.240 nan 0.000 0.454 201 T N 2.496 116.791 114.554 -0.431 0.000 2.708 201 T HA -0.031 4.575 4.350 0.426 0.000 0.266 201 T C 1.939 176.506 174.700 -0.222 0.000 1.037 201 T CA 1.551 63.491 62.100 -0.267 0.000 1.146 201 T CB -0.423 68.326 68.868 -0.198 0.000 0.865 201 T HN 0.277 nan 8.240 nan 0.000 0.435 202 M N 1.761 121.203 119.600 -0.262 0.000 2.159 202 M HA -0.004 4.732 4.480 0.426 0.000 0.263 202 M C 2.357 178.502 176.300 -0.259 0.000 1.063 202 M CA 1.898 57.059 55.300 -0.232 0.000 1.110 202 M CB -1.055 31.362 32.600 -0.304 0.000 1.374 202 M HN 0.246 nan 8.290 nan 0.000 0.411 203 A N 0.116 122.716 122.820 -0.366 0.000 1.898 203 A HA -0.199 4.377 4.320 0.426 0.000 0.216 203 A C 2.074 179.583 177.584 -0.124 0.000 1.181 203 A CA 1.853 53.714 52.037 -0.293 0.000 0.620 203 A CB -0.829 17.916 19.000 -0.424 0.000 0.819 203 A HN 0.709 nan 8.150 nan 0.000 0.442 204 E N -0.421 119.690 120.200 -0.148 0.000 2.072 204 E HA -0.217 4.389 4.350 0.426 0.000 0.191 204 E C 2.266 178.852 176.600 -0.023 0.000 0.985 204 E CA 1.092 57.444 56.400 -0.079 0.000 0.801 204 E CB -0.136 29.499 29.700 -0.109 0.000 0.750 204 E HN 0.573 nan 8.360 nan 0.000 0.452 205 R N -0.641 119.865 120.500 0.010 0.000 2.120 205 R HA -0.147 4.448 4.340 0.426 0.000 0.234 205 R C 1.216 177.545 176.300 0.048 0.000 1.123 205 R CA 1.621 57.748 56.100 0.044 0.000 0.975 205 R CB -0.089 30.265 30.300 0.089 0.000 0.866 205 R HN 0.269 nan 8.270 nan 0.000 0.446 206 H N -1.321 117.701 119.070 -0.080 0.000 2.539 206 H HA 0.266 5.078 4.556 0.427 0.000 0.269 206 H C 0.714 176.014 175.328 -0.046 0.000 0.980 206 H CA 0.460 56.473 56.048 -0.058 0.000 1.152 206 H CB 0.784 30.512 29.762 -0.057 0.000 1.407 206 H HN 0.460 nan 8.280 nan 0.000 0.564 207 G N 1.366 110.197 108.800 0.051 0.000 2.305 207 G HA2 -0.278 3.938 3.960 0.426 0.000 0.287 207 G HA3 -0.278 3.938 3.960 0.426 0.000 0.287 207 G C 0.306 175.222 174.900 0.026 0.000 1.036 207 G CA 0.803 45.915 45.100 0.020 0.000 0.887 207 G HN 0.597 nan 8.290 nan 0.000 0.505 208 I N -3.799 116.786 120.570 0.026 0.000 2.957 208 I HA 0.828 5.253 4.170 0.426 0.000 0.310 208 I C 0.436 176.559 176.117 0.010 0.000 1.063 208 I CA -1.235 60.075 61.300 0.017 0.000 1.033 208 I CB 1.775 39.787 38.000 0.019 0.000 1.230 208 I HN -0.030 nan 8.210 nan 0.000 0.447 209 T N 1.994 116.556 114.554 0.015 0.000 2.816 209 T HA 0.338 4.944 4.350 0.426 0.000 0.282 209 T C -0.374 174.345 174.700 0.033 0.000 0.993 209 T CA -0.224 61.885 62.100 0.016 0.000 0.994 209 T CB 0.285 69.142 68.868 -0.019 0.000 1.025 209 T HN 0.789 nan 8.240 nan 0.000 0.529 210 H N -0.605 118.438 119.070 -0.046 0.000 2.768 210 H HA 0.526 5.337 4.556 0.425 0.000 0.371 210 H C -0.730 174.733 175.328 0.225 0.000 1.151 210 H CA -1.107 54.928 56.048 -0.021 0.000 1.165 210 H CB 1.018 30.591 29.762 -0.314 0.000 1.722 210 H HN 0.421 nan 8.280 nan 0.000 0.543 211 R N 1.903 122.683 120.500 0.466 0.000 2.594 211 R HA 0.198 4.794 4.340 0.426 0.000 0.272 211 R C -2.141 174.435 176.300 0.461 0.000 1.074 211 R CA -1.398 54.826 56.100 0.207 0.000 1.105 211 R CB 0.339 30.513 30.300 -0.210 0.000 1.008 211 R HN 0.503 nan 8.270 nan 0.000 0.472 212 P HA -0.063 nan 4.420 nan 0.000 0.272 212 P C 0.529 178.035 177.300 0.343 0.000 1.223 212 P CA 0.092 63.377 63.100 0.308 0.000 0.784 212 P CB 0.694 32.469 31.700 0.125 0.000 0.923 213 I N 0.987 121.583 120.570 0.043 0.000 2.335 213 I HA -0.287 4.139 4.170 0.426 0.000 0.251 213 I C 1.720 177.854 176.117 0.029 0.000 1.129 213 I CA 1.646 62.801 61.300 -0.241 0.000 1.402 213 I CB -0.047 37.422 38.000 -0.885 0.000 1.069 213 I HN 0.295 nan 8.210 nan 0.000 0.424 214 E N -0.003 120.202 120.200 0.009 0.000 2.160 214 E HA -0.295 4.310 4.350 0.426 0.000 0.195 214 E C 1.755 178.350 176.600 -0.007 0.000 0.991 214 E CA 1.460 57.859 56.400 -0.001 0.000 0.810 214 E CB -0.508 29.191 29.700 -0.002 0.000 0.742 214 E HN 0.676 nan 8.360 nan 0.000 0.466 215 Y N -0.136 120.069 120.300 -0.159 0.000 2.128 215 Y HA -0.265 4.546 4.550 0.435 0.000 0.284 215 Y C 1.568 177.218 175.900 -0.416 0.000 1.154 215 Y CA 1.737 59.626 58.100 -0.352 0.000 1.149 215 Y CB -0.310 37.819 38.460 -0.552 0.000 0.976 215 Y HN 0.035 nan 8.280 nan 0.000 0.505 216 F N 0.291 120.235 119.950 -0.010 0.000 2.325 216 F HA -0.133 4.648 4.527 0.423 0.000 0.299 216 F C 2.386 178.099 175.800 -0.144 0.000 1.090 216 F CA 1.224 59.139 58.000 -0.141 0.000 1.392 216 F CB -0.484 38.473 39.000 -0.072 0.000 1.053 216 F HN 0.103 nan 8.300 nan 0.000 0.521 217 Q N 0.144 119.967 119.800 0.037 0.000 2.079 217 Q HA -0.124 4.471 4.340 0.426 0.000 0.200 217 Q C 2.259 178.215 176.000 -0.073 0.000 0.974 217 Q CA 1.070 56.865 55.803 -0.013 0.000 0.840 217 Q CB -0.210 28.512 28.738 -0.025 0.000 0.898 217 Q HN 0.411 nan 8.270 nan 0.000 0.430 218 R N 0.186 120.602 120.500 -0.140 0.000 2.096 218 R HA -0.071 4.524 4.340 0.426 0.000 0.235 218 R C 2.210 178.383 176.300 -0.211 0.000 1.127 218 R CA 1.133 57.120 56.100 -0.188 0.000 0.968 218 R CB -0.240 29.912 30.300 -0.246 0.000 0.861 218 R HN 0.310 nan 8.270 nan 0.000 0.440 219 M N 0.756 120.225 119.600 -0.219 0.000 2.086 219 M HA -0.214 4.521 4.480 0.426 0.000 0.261 219 M C 2.150 178.482 176.300 0.053 0.000 1.067 219 M CA 1.699 56.956 55.300 -0.073 0.000 1.116 219 M CB 0.048 32.597 32.600 -0.085 0.000 1.348 219 M HN 0.127 nan 8.290 nan 0.000 0.407 220 Q N -0.492 119.322 119.800 0.023 0.000 2.124 220 Q HA -0.163 4.432 4.340 0.426 0.000 0.202 220 Q C 2.001 178.002 176.000 0.002 0.000 0.977 220 Q CA 1.695 57.524 55.803 0.043 0.000 0.850 220 Q CB -0.210 28.542 28.738 0.024 0.000 0.901 220 Q HN 0.676 nan 8.270 nan 0.000 0.429 221 A N 0.548 123.335 122.820 -0.056 0.000 1.968 221 A HA 0.003 4.579 4.320 0.426 0.000 0.217 221 A C 2.159 179.655 177.584 -0.146 0.000 1.169 221 A CA 1.358 53.346 52.037 -0.082 0.000 0.638 221 A CB -0.347 18.600 19.000 -0.089 0.000 0.812 221 A HN 0.377 nan 8.150 nan 0.000 0.446 222 A N -1.177 121.484 122.820 -0.266 0.000 1.930 222 A HA 0.390 4.965 4.320 0.426 0.000 0.215 222 A C 0.473 177.654 177.584 -0.672 0.000 1.176 222 A CA 0.345 52.050 52.037 -0.554 0.000 0.632 222 A CB -0.195 18.281 19.000 -0.873 0.000 0.819 222 A HN 0.385 nan 8.150 nan 0.000 0.445 223 F N 0.700 120.684 119.950 0.056 0.000 2.482 223 F HA 0.409 5.112 4.527 0.293 0.000 0.331 223 F C 0.007 175.856 175.800 0.081 0.000 1.115 223 F CA -1.380 56.677 58.000 0.095 0.000 0.955 223 F CB 1.295 40.375 39.000 0.133 0.000 1.136 223 F HN 0.230 nan 8.300 nan 0.000 0.452 224 D N 1.339 121.894 120.400 0.259 0.000 2.371 224 D HA 0.293 5.189 4.640 0.426 0.000 0.242 224 D C 1.052 177.457 176.300 0.176 0.000 1.218 224 D CA -0.380 53.720 54.000 0.167 0.000 0.945 224 D CB 0.813 41.693 40.800 0.134 0.000 1.137 224 D HN 0.578 nan 8.370 nan 0.000 0.464 225 A N 0.312 123.198 122.820 0.109 0.000 2.186 225 A HA -0.168 4.407 4.320 0.426 0.000 0.219 225 A C 1.399 179.055 177.584 0.119 0.000 1.159 225 A CA 1.237 53.317 52.037 0.071 0.000 0.680 225 A CB -0.511 18.497 19.000 0.013 0.000 0.787 225 A HN 0.593 nan 8.150 nan 0.000 0.467 226 D N -1.727 118.785 120.400 0.186 0.000 2.354 226 D HA 0.020 4.916 4.640 0.426 0.000 0.209 226 D C 1.382 177.915 176.300 0.390 0.000 1.015 226 D CA 1.132 55.299 54.000 0.279 0.000 0.867 226 D CB 0.298 41.217 40.800 0.198 0.000 0.933 226 D HN 0.383 nan 8.370 nan 0.000 0.520 227 T N 0.002 114.759 114.554 0.338 0.000 3.045 227 T HA 0.161 4.766 4.350 0.426 0.000 0.239 227 T C 0.944 175.871 174.700 0.378 0.000 1.008 227 T CA 0.055 62.354 62.100 0.332 0.000 1.143 227 T CB 0.983 70.043 68.868 0.321 0.000 0.894 227 T HN 0.009 nan 8.240 nan 0.000 0.451 228 M N 1.739 121.533 119.600 0.324 0.000 2.294 228 M HA 0.593 5.328 4.480 0.426 0.000 0.335 228 M C -1.211 175.183 176.300 0.157 0.000 1.079 228 M CA -0.715 54.744 55.300 0.264 0.000 0.982 228 M CB 1.822 34.563 32.600 0.236 0.000 1.651 228 M HN -0.055 nan 8.290 nan 0.000 0.437 229 R N 4.800 125.373 120.500 0.121 0.000 2.584 229 R HA 0.611 5.207 4.340 0.426 0.000 0.276 229 R C -2.074 174.220 176.300 -0.010 0.000 1.046 229 R CA -0.522 55.493 56.100 -0.141 0.000 0.906 229 R CB 1.736 31.640 30.300 -0.659 0.000 1.215 229 R HN 0.833 nan 8.270 nan 0.000 0.449 230 I N 4.451 124.929 120.570 -0.154 0.000 2.354 230 I HA 0.354 4.780 4.170 0.426 0.000 0.292 230 I C -0.868 175.134 176.117 -0.192 0.000 0.989 230 I CA -0.658 60.615 61.300 -0.045 0.000 1.188 230 I CB 1.179 39.132 38.000 -0.079 0.000 1.342 230 I HN 0.417 nan 8.210 nan 0.000 0.457 231 F N 5.643 125.556 119.950 -0.063 0.000 2.427 231 F HA 0.478 5.257 4.527 0.420 0.000 0.346 231 F C 0.039 175.778 175.800 -0.102 0.000 1.120 231 F CA -0.822 57.124 58.000 -0.091 0.000 1.033 231 F CB 1.576 40.569 39.000 -0.011 0.000 1.126 231 F HN 0.006 nan 8.300 nan 0.000 0.462 232 V N 3.416 123.225 119.914 -0.176 0.000 2.409 232 V HA 0.734 5.109 4.120 0.426 0.000 0.291 232 V C -0.129 175.906 176.094 -0.098 0.000 1.020 232 V CA -0.950 61.232 62.300 -0.197 0.000 0.848 232 V CB 1.335 32.882 31.823 -0.461 0.000 0.990 232 V HN 0.872 nan 8.190 nan 0.000 0.430 233 A N 4.845 127.678 122.820 0.023 0.000 2.292 233 A HA 0.854 5.430 4.320 0.426 0.000 0.319 233 A C -0.205 177.405 177.584 0.043 0.000 1.206 233 A CA -0.425 51.635 52.037 0.039 0.000 0.835 233 A CB 0.656 19.672 19.000 0.027 0.000 1.164 233 A HN 0.860 nan 8.150 nan 0.000 0.505 234 E N 0.450 120.677 120.200 0.045 0.000 2.429 234 E HA 0.597 5.203 4.350 0.426 0.000 0.276 234 E C -0.995 175.584 176.600 -0.036 0.000 0.953 234 E CA -0.908 55.506 56.400 0.023 0.000 0.787 234 E CB 2.615 32.356 29.700 0.068 0.000 1.307 234 E HN 0.619 nan 8.360 nan 0.000 0.458 235 R N 1.626 122.077 120.500 -0.081 0.000 2.518 235 R HA 0.142 4.737 4.340 0.426 0.000 0.296 235 R C -1.089 175.137 176.300 -0.123 0.000 1.080 235 R CA -0.170 55.837 56.100 -0.154 0.000 0.922 235 R CB 0.703 30.794 30.300 -0.349 0.000 1.184 235 R HN 0.671 nan 8.270 nan 0.000 0.445 236 E N 2.956 123.105 120.200 -0.085 0.000 2.183 236 E HA -0.276 4.330 4.350 0.426 0.000 0.196 236 E C 0.518 177.092 176.600 -0.044 0.000 1.364 236 E CA 0.860 57.224 56.400 -0.059 0.000 0.700 236 E CB -1.133 28.526 29.700 -0.068 0.000 1.106 236 E HN 1.169 nan 8.360 nan 0.000 0.347 237 G N -0.123 108.657 108.800 -0.032 0.000 2.179 237 G HA2 -0.339 3.877 3.960 0.426 0.000 0.260 237 G HA3 -0.339 3.877 3.960 0.426 0.000 0.260 237 G C 0.178 175.070 174.900 -0.014 0.000 0.977 237 G CA 0.548 45.636 45.100 -0.021 0.000 0.641 237 G HN 0.178 nan 8.290 nan 0.000 0.533 238 K N 0.489 120.876 120.400 -0.022 0.000 2.281 238 K HA 0.457 5.033 4.320 0.426 0.000 0.272 238 K C 0.078 176.677 176.600 -0.000 0.000 1.048 238 K CA -0.932 55.349 56.287 -0.012 0.000 0.898 238 K CB 1.756 34.246 32.500 -0.018 0.000 1.128 238 K HN 0.243 nan 8.250 nan 0.000 0.460 239 L N 5.042 126.273 121.223 0.014 0.000 2.513 239 L HA -0.012 4.583 4.340 0.426 0.000 0.272 239 L C 0.555 177.435 176.870 0.016 0.000 1.187 239 L CA 0.805 55.661 54.840 0.026 0.000 0.895 239 L CB 0.101 42.176 42.059 0.026 0.000 1.147 239 L HN 0.678 nan 8.230 nan 0.000 0.483 240 L N 3.076 124.312 121.223 0.021 0.000 2.541 240 L HA 0.369 4.964 4.340 0.426 0.000 0.187 240 L C 0.610 177.487 176.870 0.012 0.000 1.098 240 L CA 0.556 55.409 54.840 0.021 0.000 0.846 240 L CB -0.159 41.919 42.059 0.032 0.000 1.151 240 L HN 0.789 nan 8.230 nan 0.000 0.492 241 S N -0.901 114.814 115.700 0.026 0.000 2.596 241 S HA 0.686 5.411 4.470 0.426 0.000 0.270 241 S C -0.611 174.038 174.600 0.082 0.000 1.155 241 S CA -0.163 58.059 58.200 0.038 0.000 0.827 241 S CB 2.162 65.382 63.200 0.033 0.000 1.130 241 S HN 0.248 nan 8.310 nan 0.000 0.467 242 T N -1.944 112.691 114.554 0.136 0.000 2.812 242 T HA 0.925 5.530 4.350 0.426 0.000 0.294 242 T C -0.105 174.796 174.700 0.336 0.000 1.159 242 T CA -0.432 61.803 62.100 0.225 0.000 1.008 242 T CB 1.161 70.194 68.868 0.274 0.000 1.289 242 T HN 1.920 nan 8.240 nan 0.000 0.514 243 G N -0.041 108.987 108.800 0.381 0.000 2.732 243 G HA2 0.619 4.835 3.960 0.426 0.000 0.296 243 G HA3 0.619 4.835 3.960 0.426 0.000 0.296 243 G C -1.746 173.358 174.900 0.340 0.000 1.448 243 G CA -0.888 44.474 45.100 0.437 0.000 0.911 243 G HN 0.916 nan 8.290 nan 0.000 0.528 244 I N 1.183 121.896 120.570 0.238 0.000 2.406 244 I HA 0.636 5.061 4.170 0.426 0.000 0.290 244 I C 0.271 176.539 176.117 0.252 0.000 0.999 244 I CA -0.819 60.570 61.300 0.149 0.000 1.124 244 I CB 2.004 39.951 38.000 -0.089 0.000 1.289 244 I HN 0.651 nan 8.210 nan 0.000 0.441 245 A N 7.439 130.484 122.820 0.374 0.000 2.386 245 A HA 0.835 5.410 4.320 0.426 0.000 0.311 245 A C -1.245 176.624 177.584 0.474 0.000 1.068 245 A CA -0.523 51.776 52.037 0.436 0.000 0.743 245 A CB 1.594 20.952 19.000 0.597 0.000 1.258 245 A HN 0.537 nan 8.150 nan 0.000 0.429 246 L N 1.857 123.265 121.223 0.308 0.000 2.333 246 L HA 0.490 5.086 4.340 0.426 0.000 0.280 246 L C 0.073 177.054 176.870 0.185 0.000 1.004 246 L CA -0.283 54.693 54.840 0.227 0.000 0.820 246 L CB 1.602 43.663 42.059 0.003 0.000 1.247 246 L HN 0.903 nan 8.230 nan 0.000 0.416 247 K N 3.945 124.415 120.400 0.117 0.000 2.263 247 K HA 0.431 5.006 4.320 0.426 0.000 0.272 247 K C -1.911 174.730 176.600 0.068 0.000 1.033 247 K CA -0.305 55.926 56.287 -0.092 0.000 0.884 247 K CB 0.902 33.139 32.500 -0.438 0.000 1.107 247 K HN 0.495 nan 8.250 nan 0.000 0.460 248 Y N 3.152 123.398 120.300 -0.089 0.000 2.480 248 Y HA 0.325 4.983 4.550 0.181 0.000 0.329 248 Y C 0.339 176.182 175.900 -0.094 0.000 1.127 248 Y CA 0.579 58.632 58.100 -0.079 0.000 1.037 248 Y CB 1.834 40.248 38.460 -0.077 0.000 1.320 248 Y HN 0.924 nan 8.280 nan 0.000 0.446 249 G N 4.064 112.701 108.800 -0.272 0.000 2.611 249 G HA2 -0.349 3.867 3.960 0.426 0.000 0.301 249 G HA3 -0.349 3.867 3.960 0.426 0.000 0.301 249 G C 0.482 175.296 174.900 -0.144 0.000 1.233 249 G CA 0.632 45.626 45.100 -0.177 0.000 0.993 249 G HN 0.783 nan 8.290 nan 0.000 0.553 250 R N 1.366 121.799 120.500 -0.113 0.000 2.391 250 R HA 0.264 4.860 4.340 0.426 0.000 0.249 250 R C 0.798 177.053 176.300 -0.075 0.000 0.957 250 R CA 1.056 57.091 56.100 -0.108 0.000 1.093 250 R CB -0.094 30.136 30.300 -0.117 0.000 1.156 250 R HN 0.719 nan 8.270 nan 0.000 0.526 251 K N -0.683 119.683 120.400 -0.056 0.000 2.555 251 K HA 0.385 4.960 4.320 0.426 0.000 0.279 251 K C -1.204 175.391 176.600 -0.009 0.000 0.986 251 K CA -0.801 55.469 56.287 -0.029 0.000 0.880 251 K CB 1.502 33.983 32.500 -0.032 0.000 1.474 251 K HN -0.150 nan 8.250 nan 0.000 0.433 252 I N 1.501 122.094 120.570 0.038 0.000 2.378 252 I HA 0.347 4.773 4.170 0.426 0.000 0.291 252 I C -1.380 174.874 176.117 0.229 0.000 0.992 252 I CA -0.651 60.699 61.300 0.082 0.000 1.154 252 I CB 1.383 39.402 38.000 0.031 0.000 1.315 252 I HN 0.628 nan 8.210 nan 0.000 0.448 253 W N 8.589 129.903 121.300 0.024 0.000 2.471 253 W HA 0.285 5.191 4.660 0.410 0.000 0.318 253 W C -1.091 175.474 176.519 0.077 0.000 1.034 253 W CA -1.587 55.743 57.345 -0.025 0.000 1.224 253 W CB 0.818 30.243 29.460 -0.058 0.000 1.335 253 W HN 0.353 nan 8.180 nan 0.000 0.452 254 Y N 8.112 128.556 120.300 0.239 0.000 2.640 254 Y HA 0.149 4.953 4.550 0.424 0.000 0.355 254 Y C 0.947 176.791 175.900 -0.093 0.000 1.088 254 Y CA 0.332 58.485 58.100 0.088 0.000 1.443 254 Y CB 0.452 38.946 38.460 0.058 0.000 1.224 254 Y HN 0.567 nan 8.280 nan 0.000 0.516 255 M N 4.056 123.329 119.600 -0.545 0.000 2.447 255 M HA 0.082 4.818 4.480 0.426 0.000 0.266 255 M C -0.777 174.917 176.300 -1.010 0.000 1.120 255 M CA 1.042 55.754 55.300 -0.979 0.000 1.166 255 M CB 0.421 32.403 32.600 -1.029 0.000 1.349 255 M HN 0.439 nan 8.290 nan 0.000 0.463 256 Y N -0.902 119.217 120.300 -0.302 0.000 2.553 256 Y HA 0.717 5.518 4.550 0.420 0.000 0.347 256 Y C -0.492 175.437 175.900 0.048 0.000 1.019 256 Y CA -1.380 56.674 58.100 -0.078 0.000 1.032 256 Y CB 1.582 40.070 38.460 0.047 0.000 1.284 256 Y HN -0.035 nan 8.280 nan 0.000 0.466 257 A N 0.474 123.534 122.820 0.401 0.000 2.566 257 A HA 0.972 5.547 4.320 0.426 0.000 0.292 257 A C -0.858 176.941 177.584 0.359 0.000 1.112 257 A CA -0.336 51.950 52.037 0.415 0.000 0.707 257 A CB 1.777 20.970 19.000 0.322 0.000 1.302 257 A HN 1.144 nan 8.150 nan 0.000 0.409 258 G N -0.494 108.425 108.800 0.198 0.000 2.720 258 G HA2 0.743 4.959 3.960 0.426 0.000 0.295 258 G HA3 0.743 4.959 3.960 0.426 0.000 0.295 258 G C -0.981 173.906 174.900 -0.021 0.000 1.437 258 G CA 0.245 45.340 45.100 -0.008 0.000 0.886 258 G HN 1.956 nan 8.290 nan 0.000 0.509 259 S N 0.892 116.543 115.700 -0.082 0.000 2.543 259 S HA 0.629 5.354 4.470 0.426 0.000 0.273 259 S C -0.359 174.194 174.600 -0.077 0.000 1.152 259 S CA -0.994 57.169 58.200 -0.062 0.000 0.910 259 S CB 1.657 64.821 63.200 -0.060 0.000 1.105 259 S HN 0.600 nan 8.310 nan 0.000 0.465 260 M N 2.377 121.942 119.600 -0.059 0.000 2.157 260 M HA 0.389 5.125 4.480 0.426 0.000 0.304 260 M C 0.092 176.363 176.300 -0.049 0.000 1.171 260 M CA 0.025 55.290 55.300 -0.058 0.000 1.157 260 M CB -0.249 32.328 32.600 -0.037 0.000 1.403 260 M HN 0.715 nan 8.290 nan 0.000 0.473 261 D N 0.097 120.468 120.400 -0.048 0.000 2.358 261 D HA 0.549 5.444 4.640 0.426 0.000 0.244 261 D C 0.962 177.235 176.300 -0.045 0.000 1.163 261 D CA 0.705 54.678 54.000 -0.046 0.000 0.945 261 D CB 0.574 41.347 40.800 -0.046 0.000 1.152 261 D HN 0.772 nan 8.370 nan 0.000 0.451 262 G N 1.107 109.873 108.800 -0.057 0.000 2.525 262 G HA2 -0.247 3.969 3.960 0.426 0.000 0.248 262 G HA3 -0.247 3.969 3.960 0.426 0.000 0.248 262 G C -0.286 174.561 174.900 -0.088 0.000 1.238 262 G CA -0.590 44.472 45.100 -0.063 0.000 0.926 262 G HN 0.564 nan 8.290 nan 0.000 0.574 263 N N 2.017 120.664 118.700 -0.089 0.000 2.431 263 N HA 0.295 5.291 4.740 0.426 0.000 0.265 263 N C 1.221 176.699 175.510 -0.054 0.000 1.184 263 N CA 1.024 53.975 53.050 -0.165 0.000 0.943 263 N CB 0.915 39.264 38.487 -0.229 0.000 1.080 263 N HN 0.938 nan 8.380 nan 0.000 0.477 264 T N -1.324 113.173 114.554 -0.096 0.000 3.084 264 T HA 0.089 4.695 4.350 0.426 0.000 0.270 264 T C 0.202 174.989 174.700 0.144 0.000 1.008 264 T CA -0.420 61.703 62.100 0.040 0.000 0.900 264 T CB -0.450 68.384 68.868 -0.057 0.000 1.084 264 T HN 0.457 nan 8.240 nan 0.000 0.538 265 Y N 0.998 121.249 120.300 -0.082 0.000 3.305 265 Y HA -0.320 4.486 4.550 0.426 0.000 0.214 265 Y C 0.277 176.238 175.900 0.100 0.000 1.185 265 Y CA 0.378 58.488 58.100 0.016 0.000 1.326 265 Y CB -3.061 35.413 38.460 0.023 0.000 1.367 265 Y HN 0.492 nan 8.280 nan 0.000 0.588 266 Y N -4.039 116.227 120.300 -0.056 0.000 4.079 266 Y HA -0.356 4.449 4.550 0.425 0.000 0.223 266 Y C 1.780 177.621 175.900 -0.099 0.000 1.155 266 Y CA 0.422 58.412 58.100 -0.184 0.000 1.805 266 Y CB -1.505 36.861 38.460 -0.156 0.000 1.571 266 Y HN 0.462 nan 8.280 nan 0.000 0.654 267 A N -0.722 122.128 122.820 0.051 0.000 1.940 267 A HA -0.158 4.418 4.320 0.426 0.000 0.219 267 A C -0.147 177.476 177.584 0.065 0.000 1.176 267 A CA 1.919 53.973 52.037 0.027 0.000 0.631 267 A CB -1.253 17.760 19.000 0.022 0.000 0.814 267 A HN 0.421 nan 8.150 nan 0.000 0.446 268 P HA -0.149 nan 4.420 nan 0.000 0.218 268 P C 1.053 178.619 177.300 0.443 0.000 1.148 268 P CA 1.011 64.218 63.100 0.179 0.000 0.822 268 P CB -0.174 31.551 31.700 0.042 0.000 0.784 269 Y N -0.896 119.612 120.300 0.346 0.000 2.314 269 Y HA -0.115 4.690 4.550 0.425 0.000 0.293 269 Y C 2.479 178.507 175.900 0.214 0.000 1.129 269 Y CA 0.184 58.520 58.100 0.393 0.000 1.201 269 Y CB -0.426 38.261 38.460 0.379 0.000 0.999 269 Y HN -0.046 nan 8.280 nan 0.000 0.541 270 A N -0.169 122.780 122.820 0.216 0.000 1.898 270 A HA -0.131 4.445 4.320 0.426 0.000 0.216 270 A C 2.304 179.980 177.584 0.152 0.000 1.181 270 A CA 1.471 53.514 52.037 0.010 0.000 0.620 270 A CB -1.075 17.617 19.000 -0.513 0.000 0.819 270 A HN 0.221 nan 8.150 nan 0.000 0.442 271 V N 0.143 120.115 119.914 0.097 0.000 2.287 271 V HA -0.289 4.087 4.120 0.426 0.000 0.248 271 V C 2.774 178.793 176.094 -0.125 0.000 1.053 271 V CA 2.119 64.450 62.300 0.051 0.000 1.027 271 V CB -0.792 31.075 31.823 0.074 0.000 0.646 271 V HN 0.535 nan 8.190 nan 0.000 0.447 272 Q N -0.316 119.374 119.800 -0.183 0.000 2.096 272 Q HA -0.199 4.397 4.340 0.426 0.000 0.204 272 Q C 2.592 178.349 176.000 -0.405 0.000 0.982 272 Q CA 2.116 57.622 55.803 -0.494 0.000 0.850 272 Q CB -0.892 27.209 28.738 -1.061 0.000 0.901 272 Q HN 0.629 nan 8.270 nan 0.000 0.422 273 S N 0.331 115.969 115.700 -0.104 0.000 2.383 273 S HA -0.153 4.573 4.470 0.426 0.000 0.229 273 S C 1.656 176.250 174.600 -0.010 0.000 1.030 273 S CA 1.039 59.259 58.200 0.034 0.000 1.002 273 S CB 0.112 63.479 63.200 0.280 0.000 0.829 273 S HN 0.260 nan 8.310 nan 0.000 0.467 274 E N 0.626 120.854 120.200 0.046 0.000 2.152 274 E HA 0.011 4.617 4.350 0.426 0.000 0.192 274 E C 2.051 178.621 176.600 -0.049 0.000 0.983 274 E CA 0.710 57.179 56.400 0.115 0.000 0.818 274 E CB -0.303 29.610 29.700 0.355 0.000 0.758 274 E HN 0.618 nan 8.360 nan 0.000 0.467 275 M N 0.035 119.346 119.600 -0.483 0.000 2.132 275 M HA -0.073 4.662 4.480 0.426 0.000 0.263 275 M C 2.329 178.376 176.300 -0.422 0.000 1.065 275 M CA 1.145 56.096 55.300 -0.582 0.000 1.122 275 M CB -0.233 32.007 32.600 -0.600 0.000 1.365 275 M HN 0.044 nan 8.290 nan 0.000 0.411 276 I N -0.172 120.023 120.570 -0.625 0.000 2.315 276 I HA -0.285 4.141 4.170 0.426 0.000 0.248 276 I C 2.575 178.575 176.117 -0.196 0.000 1.117 276 I CA 1.135 62.091 61.300 -0.575 0.000 1.404 276 I CB -0.382 37.362 38.000 -0.427 0.000 1.071 276 I HN 0.312 nan 8.210 nan 0.000 0.419 277 Q N 0.541 120.301 119.800 -0.068 0.000 2.084 277 Q HA -0.269 4.327 4.340 0.426 0.000 0.202 277 Q C 1.909 178.000 176.000 0.152 0.000 0.978 277 Q CA 1.890 57.716 55.803 0.038 0.000 0.844 277 Q CB -0.498 28.282 28.738 0.070 0.000 0.898 277 Q HN 0.563 nan 8.270 nan 0.000 0.426 278 W N 0.360 121.666 121.300 0.009 0.000 2.363 278 W HA -0.081 4.829 4.660 0.416 0.000 0.296 278 W C 1.962 178.504 176.519 0.038 0.000 1.212 278 W CA 2.054 59.447 57.345 0.081 0.000 1.260 278 W CB -0.891 28.700 29.460 0.219 0.000 1.131 278 W HN 0.217 nan 8.180 nan 0.000 0.530 279 A N 0.237 123.045 122.820 -0.020 0.000 1.877 279 A HA -0.163 4.413 4.320 0.426 0.000 0.216 279 A C 2.247 179.782 177.584 -0.082 0.000 1.186 279 A CA 1.897 53.845 52.037 -0.147 0.000 0.620 279 A CB -1.044 17.894 19.000 -0.104 0.000 0.822 279 A HN 0.328 nan 8.150 nan 0.000 0.443 280 L N -0.408 120.793 121.223 -0.037 0.000 1.994 280 L HA -0.191 4.404 4.340 0.426 0.000 0.208 280 L C 2.082 178.955 176.870 0.006 0.000 1.071 280 L CA 1.532 56.360 54.840 -0.020 0.000 0.745 280 L CB -0.769 41.277 42.059 -0.022 0.000 0.892 280 L HN 0.311 nan 8.230 nan 0.000 0.431 281 D N -0.484 119.947 120.400 0.052 0.000 2.221 281 D HA -0.151 4.744 4.640 0.426 0.000 0.204 281 D C 1.941 178.276 176.300 0.058 0.000 0.982 281 D CA 1.900 55.946 54.000 0.077 0.000 0.857 281 D CB -0.168 40.721 40.800 0.149 0.000 0.934 281 D HN 0.435 nan 8.370 nan 0.000 0.475 282 T N -2.420 112.143 114.554 0.015 0.000 3.122 282 T HA 0.040 4.645 4.350 0.426 0.000 0.250 282 T C 0.548 175.211 174.700 -0.062 0.000 1.067 282 T CA -0.377 61.703 62.100 -0.034 0.000 0.966 282 T CB 0.038 68.819 68.868 -0.144 0.000 1.002 282 T HN -0.086 nan 8.240 nan 0.000 0.542 283 N N 1.266 119.939 118.700 -0.045 0.000 2.725 283 N HA -0.124 4.871 4.740 0.426 0.000 0.249 283 N C -0.670 174.800 175.510 -0.066 0.000 1.103 283 N CA 1.102 54.125 53.050 -0.045 0.000 0.707 283 N CB -2.004 36.461 38.487 -0.037 0.000 1.043 283 N HN 0.532 nan 8.380 nan 0.000 0.553 284 T N 0.416 114.917 114.554 -0.089 0.000 2.884 284 T HA 0.100 4.705 4.350 0.426 0.000 0.298 284 T C 1.244 175.912 174.700 -0.054 0.000 0.998 284 T CA -0.434 61.607 62.100 -0.098 0.000 1.124 284 T CB 1.217 69.999 68.868 -0.144 0.000 0.931 284 T HN 0.009 nan 8.240 nan 0.000 0.531 285 D N 1.536 121.905 120.400 -0.052 0.000 2.117 285 D HA 0.033 4.928 4.640 0.426 0.000 0.198 285 D C 0.528 176.830 176.300 0.002 0.000 0.982 285 D CA 1.266 55.248 54.000 -0.029 0.000 0.828 285 D CB 0.087 40.858 40.800 -0.048 0.000 0.967 285 D HN 0.413 nan 8.370 nan 0.000 0.464 286 L N -1.043 120.183 121.223 0.005 0.000 2.388 286 L HA 0.392 4.988 4.340 0.426 0.000 0.264 286 L C -1.167 175.763 176.870 0.101 0.000 0.998 286 L CA -1.240 53.626 54.840 0.044 0.000 0.817 286 L CB 2.162 44.228 42.059 0.012 0.000 1.338 286 L HN -0.175 nan 8.230 nan 0.000 0.414 287 Y N 1.540 121.837 120.300 -0.004 0.000 2.338 287 Y HA 0.388 5.192 4.550 0.423 0.000 0.328 287 Y C -0.883 175.045 175.900 0.045 0.000 0.965 287 Y CA -1.169 56.939 58.100 0.013 0.000 1.208 287 Y CB 1.234 39.695 38.460 0.002 0.000 1.132 287 Y HN 0.506 nan 8.280 nan 0.000 0.469 288 D N 5.433 125.611 120.400 -0.370 0.000 2.359 288 D HA 0.198 5.093 4.640 0.426 0.000 0.230 288 D C -0.113 175.990 176.300 -0.329 0.000 1.118 288 D CA -0.090 53.726 54.000 -0.307 0.000 0.844 288 D CB 1.120 41.735 40.800 -0.308 0.000 1.059 288 D HN 0.677 nan 8.370 nan 0.000 0.493 289 L N 3.163 124.262 121.223 -0.206 0.000 2.591 289 L HA 0.372 4.968 4.340 0.426 0.000 0.228 289 L C 1.388 178.410 176.870 0.253 0.000 1.133 289 L CA 0.574 55.444 54.840 0.051 0.000 0.880 289 L CB -0.543 41.561 42.059 0.075 0.000 1.033 289 L HN 0.748 nan 8.230 nan 0.000 0.450 290 G N -1.353 107.534 108.800 0.146 0.000 2.757 290 G HA2 0.002 4.218 3.960 0.426 0.000 0.638 290 G HA3 0.002 4.218 3.960 0.426 0.000 0.638 290 G C 0.179 175.153 174.900 0.122 0.000 1.344 290 G CA -0.781 44.430 45.100 0.185 0.000 0.855 290 G HN 0.426 nan 8.290 nan 0.000 0.537 291 G N -0.934 107.941 108.800 0.125 0.000 2.634 291 G HA2 0.764 4.980 3.960 0.426 0.000 0.255 291 G HA3 0.764 4.980 3.960 0.426 0.000 0.255 291 G C 0.396 175.374 174.900 0.129 0.000 1.205 291 G CA 0.144 45.301 45.100 0.096 0.000 0.884 291 G HN 1.824 nan 8.290 nan 0.000 0.549 292 I N -3.723 116.915 120.570 0.114 0.000 3.095 292 I HA 0.524 4.949 4.170 0.426 0.000 0.310 292 I C 0.259 176.433 176.117 0.095 0.000 1.196 292 I CA -0.991 60.396 61.300 0.145 0.000 0.985 292 I CB 2.494 40.617 38.000 0.206 0.000 1.250 292 I HN 0.517 nan 8.210 nan 0.000 0.446 293 E N 0.785 121.039 120.200 0.090 0.000 2.140 293 E HA 0.088 4.694 4.350 0.426 0.000 0.191 293 E C 0.324 176.933 176.600 0.015 0.000 0.973 293 E CA 0.638 57.069 56.400 0.050 0.000 0.829 293 E CB 0.558 30.290 29.700 0.052 0.000 0.781 293 E HN 0.621 nan 8.360 nan 0.000 0.466 294 S N -0.119 115.582 115.700 0.003 0.000 2.547 294 S HA 0.085 4.810 4.470 0.426 0.000 0.270 294 S C -1.435 173.043 174.600 -0.203 0.000 1.150 294 S CA -0.750 57.404 58.200 -0.076 0.000 0.850 294 S CB 1.787 64.940 63.200 -0.078 0.000 1.118 294 S HN 0.121 nan 8.310 nan 0.000 0.461 295 E N 2.428 122.428 120.200 -0.334 0.000 1.979 295 E HA 0.404 5.010 4.350 0.426 0.000 0.285 295 E C -0.502 175.558 176.600 -0.900 0.000 1.188 295 E CA -0.169 55.759 56.400 -0.787 0.000 1.214 295 E CB -0.310 29.140 29.700 -0.416 0.000 1.210 295 E HN 0.556 nan 8.360 nan 0.000 0.477 296 S N 0.292 115.471 115.700 -0.869 0.000 2.550 296 S HA 0.132 4.857 4.470 0.426 0.000 0.270 296 S C 0.712 175.226 174.600 -0.143 0.000 1.145 296 S CA -0.344 57.601 58.200 -0.424 0.000 0.852 296 S CB 1.184 64.264 63.200 -0.200 0.000 1.119 296 S HN 0.249 nan 8.310 nan 0.000 0.465 297 T N -1.661 112.900 114.554 0.011 0.000 3.139 297 T HA -0.012 4.594 4.350 0.426 0.000 0.267 297 T C 0.502 175.267 174.700 0.108 0.000 1.164 297 T CA 1.191 63.377 62.100 0.142 0.000 1.075 297 T CB -0.644 68.287 68.868 0.104 0.000 0.904 297 T HN 0.618 nan 8.240 nan 0.000 0.540 298 D N 1.021 121.454 120.400 0.054 0.000 2.305 298 D HA 0.016 4.912 4.640 0.426 0.000 0.206 298 D C 0.291 176.637 176.300 0.075 0.000 0.974 298 D CA 0.452 54.481 54.000 0.049 0.000 0.871 298 D CB 0.008 40.816 40.800 0.013 0.000 0.947 298 D HN 0.451 nan 8.370 nan 0.000 0.516 299 D N 0.626 121.090 120.400 0.106 0.000 2.347 299 D HA 0.027 4.922 4.640 0.426 0.000 0.235 299 D C 1.275 177.708 176.300 0.222 0.000 1.149 299 D CA -0.097 53.993 54.000 0.149 0.000 0.850 299 D CB 1.263 42.156 40.800 0.154 0.000 1.061 299 D HN -0.113 nan 8.370 nan 0.000 0.487 300 S N 3.463 119.271 115.700 0.181 0.000 2.453 300 S HA -0.090 4.635 4.470 0.426 0.000 0.231 300 S C 2.066 176.817 174.600 0.253 0.000 1.005 300 S CA 0.234 58.553 58.200 0.198 0.000 0.949 300 S CB -0.109 63.179 63.200 0.146 0.000 0.774 300 S HN 0.565 nan 8.310 nan 0.000 0.510 301 L N -0.433 120.940 121.223 0.250 0.000 2.072 301 L HA 0.015 4.610 4.340 0.426 0.000 0.205 301 L C 2.609 179.673 176.870 0.324 0.000 1.079 301 L CA 1.653 56.666 54.840 0.289 0.000 0.752 301 L CB -0.623 41.579 42.059 0.238 0.000 0.906 301 L HN 0.344 nan 8.230 nan 0.000 0.436 302 Y N 0.352 120.763 120.300 0.185 0.000 2.145 302 Y HA -0.238 4.567 4.550 0.426 0.000 0.286 302 Y C 2.354 178.376 175.900 0.204 0.000 1.145 302 Y CA 1.631 59.827 58.100 0.161 0.000 1.148 302 Y CB -0.392 38.116 38.460 0.080 0.000 0.981 302 Y HN -0.163 nan 8.280 nan 0.000 0.507 303 V N 0.300 120.324 119.914 0.184 0.000 2.255 303 V HA -0.327 4.048 4.120 0.426 0.000 0.247 303 V C 2.216 178.406 176.094 0.161 0.000 1.051 303 V CA 2.272 64.653 62.300 0.134 0.000 1.018 303 V CB -1.125 30.834 31.823 0.226 0.000 0.641 303 V HN 0.546 nan 8.190 nan 0.000 0.445 304 F N 1.272 121.306 119.950 0.141 0.000 2.075 304 F HA -0.167 4.614 4.527 0.424 0.000 0.297 304 F C 2.379 178.312 175.800 0.221 0.000 1.113 304 F CA 1.910 60.048 58.000 0.230 0.000 1.218 304 F CB -0.361 38.804 39.000 0.276 0.000 0.984 304 F HN 0.010 nan 8.300 nan 0.000 0.472 305 K N -1.175 119.311 120.400 0.144 0.000 2.283 305 K HA -0.222 4.353 4.320 0.426 0.000 0.202 305 K C 1.854 178.420 176.600 -0.056 0.000 1.048 305 K CA 1.292 57.606 56.287 0.044 0.000 0.948 305 K CB -0.473 32.135 32.500 0.180 0.000 0.742 305 K HN 0.370 nan 8.250 nan 0.000 0.458 306 H N 0.447 119.321 119.070 -0.327 0.000 2.524 306 H HA 0.004 4.816 4.556 0.426 0.000 0.282 306 H C 1.527 176.671 175.328 -0.307 0.000 1.016 306 H CA 0.635 56.440 56.048 -0.405 0.000 1.270 306 H CB 0.109 29.434 29.762 -0.728 0.000 1.394 306 H HN -0.122 nan 8.280 nan 0.000 0.568 307 V N -0.304 119.339 119.914 -0.452 0.000 2.407 307 V HA -0.208 4.168 4.120 0.426 0.000 0.248 307 V C 1.545 177.043 176.094 -0.994 0.000 1.055 307 V CA 1.800 63.623 62.300 -0.794 0.000 1.049 307 V CB -0.560 30.589 31.823 -1.123 0.000 0.662 307 V HN 0.379 nan 8.190 nan 0.000 0.455 308 F N -1.344 118.363 119.950 -0.405 0.000 2.714 308 F HA 0.293 5.077 4.527 0.429 0.000 0.294 308 F C 0.668 176.528 175.800 0.100 0.000 1.120 308 F CA 0.255 58.148 58.000 -0.178 0.000 1.398 308 F CB 0.393 39.289 39.000 -0.173 0.000 1.120 308 F HN -0.165 nan 8.300 nan 0.000 0.589 309 V N 1.661 121.627 119.914 0.088 0.000 2.380 309 V HA 0.229 4.604 4.120 0.426 0.000 0.286 309 V C 0.468 176.546 176.094 -0.026 0.000 1.015 309 V CA -0.831 61.522 62.300 0.088 0.000 0.834 309 V CB 1.490 33.383 31.823 0.117 0.000 1.009 309 V HN 0.022 nan 8.190 nan 0.000 0.428 310 K N 0.724 121.107 120.400 -0.029 0.000 2.314 310 K HA 0.170 4.746 4.320 0.426 0.000 0.198 310 K C 0.402 177.069 176.600 0.112 0.000 1.045 310 K CA 0.136 56.388 56.287 -0.058 0.000 0.988 310 K CB 0.269 32.738 32.500 -0.053 0.000 0.783 310 K HN 0.559 nan 8.250 nan 0.000 0.484 311 D N 1.282 121.746 120.400 0.106 0.000 2.361 311 D HA 0.134 5.030 4.640 0.426 0.000 0.239 311 D C 0.061 176.447 176.300 0.144 0.000 1.200 311 D CA 0.053 54.119 54.000 0.110 0.000 0.915 311 D CB 0.678 41.529 40.800 0.085 0.000 1.170 311 D HN 0.059 nan 8.370 nan 0.000 0.444 312 A N 1.652 124.543 122.820 0.119 0.000 2.483 312 A HA 0.333 4.909 4.320 0.426 0.000 0.238 312 A C -2.089 175.555 177.584 0.100 0.000 1.070 312 A CA -0.747 51.360 52.037 0.117 0.000 0.770 312 A CB -0.470 18.575 19.000 0.075 0.000 1.008 312 A HN 0.320 nan 8.150 nan 0.000 0.497 313 P HA 0.205 nan 4.420 nan 0.000 0.271 313 P C -0.392 176.897 177.300 -0.018 0.000 1.218 313 P CA -0.031 63.104 63.100 0.058 0.000 0.780 313 P CB 0.470 32.216 31.700 0.077 0.000 0.901 314 R N 1.802 122.248 120.500 -0.091 0.000 2.490 314 R HA 0.230 4.826 4.340 0.426 0.000 0.280 314 R C 0.386 176.495 176.300 -0.319 0.000 1.077 314 R CA -0.150 55.852 56.100 -0.163 0.000 1.065 314 R CB 0.600 30.791 30.300 -0.180 0.000 1.003 314 R HN 0.525 nan 8.270 nan 0.000 0.470 315 E N 3.387 123.476 120.200 -0.185 0.000 2.145 315 E HA 0.164 4.769 4.350 0.426 0.000 0.262 315 E C -1.007 175.618 176.600 0.042 0.000 0.883 315 E CA -0.386 55.933 56.400 -0.134 0.000 0.748 315 E CB 0.765 30.459 29.700 -0.010 0.000 1.140 315 E HN 0.464 nan 8.360 nan 0.000 0.417 316 Y N 2.615 122.970 120.300 0.091 0.000 2.295 316 Y HA 0.070 4.878 4.550 0.429 0.000 0.331 316 Y C 1.548 177.553 175.900 0.174 0.000 1.311 316 Y CA -1.014 57.155 58.100 0.115 0.000 1.430 316 Y CB 0.654 39.151 38.460 0.061 0.000 1.339 316 Y HN 0.565 nan 8.280 nan 0.000 0.552 317 I N 0.984 121.779 120.570 0.375 0.000 2.423 317 I HA -0.056 4.369 4.170 0.426 0.000 0.254 317 I C 1.060 177.291 176.117 0.189 0.000 1.151 317 I CA 1.920 63.391 61.300 0.285 0.000 1.421 317 I CB -0.987 37.084 38.000 0.118 0.000 1.079 317 I HN 0.920 nan 8.210 nan 0.000 0.431 318 G N -0.110 108.790 108.800 0.167 0.000 2.466 318 G HA2 -0.204 4.012 3.960 0.426 0.000 0.218 318 G HA3 -0.204 4.012 3.960 0.426 0.000 0.218 318 G C -0.451 174.478 174.900 0.049 0.000 1.237 318 G CA -0.158 45.007 45.100 0.107 0.000 0.954 318 G HN 0.404 nan 8.290 nan 0.000 0.580 319 E N 0.040 120.257 120.200 0.029 0.000 2.227 319 E HA 0.542 5.147 4.350 0.426 0.000 0.282 319 E C -0.245 176.271 176.600 -0.140 0.000 1.015 319 E CA -0.315 56.078 56.400 -0.012 0.000 0.823 319 E CB 1.569 31.311 29.700 0.069 0.000 1.081 319 E HN 0.431 nan 8.360 nan 0.000 0.396 320 I N 3.324 123.664 120.570 -0.384 0.000 2.354 320 I HA 0.196 4.621 4.170 0.426 0.000 0.286 320 I C -0.597 175.143 176.117 -0.628 0.000 1.007 320 I CA -0.686 60.239 61.300 -0.626 0.000 1.167 320 I CB 1.040 38.352 38.000 -1.147 0.000 1.320 320 I HN 0.298 nan 8.210 nan 0.000 0.458 321 D N 5.881 126.150 120.400 -0.219 0.000 2.256 321 D HA 0.221 5.117 4.640 0.426 0.000 0.240 321 D C -0.244 176.075 176.300 0.032 0.000 1.062 321 D CA -0.565 53.394 54.000 -0.068 0.000 0.832 321 D CB 2.156 42.994 40.800 0.062 0.000 1.135 321 D HN 0.193 nan 8.370 nan 0.000 0.484 322 K N 2.188 122.654 120.400 0.110 0.000 2.257 322 K HA 0.258 4.834 4.320 0.426 0.000 0.270 322 K C -1.105 175.470 176.600 -0.041 0.000 1.098 322 K CA -0.563 55.804 56.287 0.134 0.000 0.943 322 K CB 0.200 32.871 32.500 0.286 0.000 1.316 322 K HN 0.101 nan 8.250 nan 0.000 0.447 323 V N 7.150 126.956 119.914 -0.180 0.000 2.485 323 V HA 0.009 4.385 4.120 0.426 0.000 0.287 323 V C 1.188 177.233 176.094 -0.083 0.000 1.022 323 V CA 0.255 62.403 62.300 -0.255 0.000 1.067 323 V CB 0.240 31.818 31.823 -0.408 0.000 0.967 323 V HN 0.775 nan 8.190 nan 0.000 0.479 324 L N 2.187 123.410 121.223 0.000 0.000 2.445 324 L HA 0.354 4.949 4.340 0.426 0.000 0.207 324 L C 0.832 177.753 176.870 0.085 0.000 1.053 324 L CA 0.451 55.316 54.840 0.042 0.000 0.841 324 L CB 0.267 42.359 42.059 0.056 0.000 1.074 324 L HN 0.589 nan 8.230 nan 0.000 0.479 325 D N 0.148 120.648 120.400 0.166 0.000 2.464 325 D HA 0.198 5.094 4.640 0.426 0.000 0.243 325 D C -1.991 174.436 176.300 0.212 0.000 1.104 325 D CA -1.901 52.207 54.000 0.180 0.000 0.883 325 D CB 1.908 42.843 40.800 0.224 0.000 1.050 325 D HN -0.148 nan 8.370 nan 0.000 0.524 326 P HA -0.166 nan 4.420 nan 0.000 0.215 326 P C 1.210 178.612 177.300 0.170 0.000 1.157 326 P CA 1.041 64.231 63.100 0.149 0.000 0.874 326 P CB 0.528 32.278 31.700 0.082 0.000 0.790 327 E N -0.458 119.809 120.200 0.111 0.000 2.031 327 E HA -0.151 4.454 4.350 0.426 0.000 0.193 327 E C 1.886 178.517 176.600 0.052 0.000 0.994 327 E CA 1.294 57.737 56.400 0.071 0.000 0.800 327 E CB -0.393 29.333 29.700 0.043 0.000 0.752 327 E HN -0.084 nan 8.360 nan 0.000 0.447 328 V N 0.605 120.547 119.914 0.046 0.000 2.407 328 V HA -0.256 4.120 4.120 0.426 0.000 0.248 328 V C 2.095 178.112 176.094 -0.129 0.000 1.055 328 V CA 1.987 64.237 62.300 -0.084 0.000 1.049 328 V CB -0.715 31.035 31.823 -0.122 0.000 0.662 328 V HN 0.408 nan 8.190 nan 0.000 0.455 329 Y N 1.551 121.873 120.300 0.037 0.000 2.097 329 Y HA -0.282 4.523 4.550 0.425 0.000 0.282 329 Y C 2.430 178.375 175.900 0.075 0.000 1.152 329 Y CA 1.767 59.987 58.100 0.200 0.000 1.136 329 Y CB -0.650 37.987 38.460 0.294 0.000 0.975 329 Y HN 0.156 nan 8.280 nan 0.000 0.498 330 A N -0.052 122.828 122.820 0.100 0.000 1.972 330 A HA -0.203 4.372 4.320 0.426 0.000 0.219 330 A C 2.058 179.590 177.584 -0.087 0.000 1.169 330 A CA 1.913 53.946 52.037 -0.007 0.000 0.635 330 A CB -0.666 18.371 19.000 0.062 0.000 0.810 330 A HN 0.677 nan 8.150 nan 0.000 0.446 331 E N -0.376 119.768 120.200 -0.092 0.000 2.046 331 E HA -0.064 4.541 4.350 0.426 0.000 0.190 331 E C 1.675 178.190 176.600 -0.141 0.000 0.982 331 E CA 1.182 57.518 56.400 -0.107 0.000 0.800 331 E CB -0.185 29.448 29.700 -0.112 0.000 0.756 331 E HN 0.629 nan 8.360 nan 0.000 0.449 332 L N 0.393 121.481 121.223 -0.224 0.000 2.529 332 L HA 0.118 4.714 4.340 0.426 0.000 0.223 332 L C 0.034 176.804 176.870 -0.166 0.000 1.113 332 L CA -0.048 54.666 54.840 -0.210 0.000 0.861 332 L CB 0.748 42.605 42.059 -0.337 0.000 1.012 332 L HN -0.107 nan 8.230 nan 0.000 0.461 333 V N 0.487 120.231 119.914 -0.283 0.000 2.483 333 V HA 0.409 4.785 4.120 0.426 0.000 0.297 333 V C -0.529 175.366 176.094 -0.332 0.000 1.027 333 V CA -0.719 61.375 62.300 -0.344 0.000 0.855 333 V CB 1.843 33.230 31.823 -0.726 0.000 0.995 333 V HN 0.138 nan 8.190 nan 0.000 0.424 334 K N 2.310 122.534 120.400 -0.294 0.000 2.508 334 K HA 0.512 5.088 4.320 0.426 0.000 0.260 334 K C -1.207 175.122 176.600 -0.452 0.000 0.949 334 K CA -1.033 55.032 56.287 -0.370 0.000 0.834 334 K CB 2.254 34.501 32.500 -0.422 0.000 1.365 334 K HN 0.629 nan 8.250 nan 0.000 0.437 335 D N 0.000 120.228 120.400 -0.287 0.000 6.856 335 D HA 0.000 4.896 4.640 0.426 0.000 0.175 335 D CA 0.000 53.884 54.000 -0.193 0.000 0.868 335 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 335 D HN 0.000 nan 8.370 nan 0.000 0.683