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 1uk3_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 G N 3.540 112.384 108.800 0.074 0.000 2.677 2 G HA2 0.250 4.211 3.960 0.000 0.000 0.321 2 G HA3 0.250 4.211 3.960 0.000 0.000 0.321 2 G C -1.461 173.514 174.900 0.125 0.000 1.449 2 G CA -0.874 44.277 45.100 0.086 0.000 1.064 2 G HN 0.655 nan 8.290 nan 0.000 0.627 3 F N 2.120 122.057 119.950 -0.021 0.000 2.458 3 F HA 0.933 5.460 4.527 0.000 0.000 0.330 3 F C 0.472 176.313 175.800 0.068 0.000 1.082 3 F CA -0.754 57.230 58.000 -0.028 0.000 0.995 3 F CB 2.179 41.099 39.000 -0.132 0.000 1.170 3 F HN 0.668 nan 8.300 nan 0.000 0.478 4 R N 3.758 124.277 120.500 0.032 0.000 2.563 4 R HA 0.187 4.527 4.340 0.000 0.000 0.262 4 R C -1.539 174.928 176.300 0.278 0.000 1.128 4 R CA -0.891 55.326 56.100 0.195 0.000 0.969 4 R CB 1.291 31.641 30.300 0.083 0.000 1.251 4 R HN 0.661 nan 8.270 nan 0.000 0.442 5 K N 5.309 125.935 120.400 0.376 0.000 2.447 5 K HA 0.127 4.447 4.320 0.000 0.000 0.281 5 K C -0.822 175.727 176.600 -0.086 0.000 1.031 5 K CA 0.547 56.874 56.287 0.067 0.000 1.019 5 K CB 0.542 33.021 32.500 -0.036 0.000 0.918 5 K HN 0.549 nan 8.250 nan 0.000 0.476 6 M N 2.777 122.241 119.600 -0.228 0.000 2.591 6 M HA 0.414 4.894 4.480 0.000 0.000 0.306 6 M C -0.740 175.359 176.300 -0.335 0.000 1.190 6 M CA -0.907 54.257 55.300 -0.227 0.000 0.889 6 M CB 2.339 34.812 32.600 -0.212 0.000 1.728 6 M HN 0.732 nan 8.290 nan 0.000 0.458 7 A N 1.273 123.941 122.820 -0.254 0.000 2.281 7 A HA 0.848 5.168 4.320 0.000 0.000 0.329 7 A C -1.122 176.305 177.584 -0.261 0.000 1.122 7 A CA -0.481 51.392 52.037 -0.274 0.000 0.850 7 A CB 0.579 19.497 19.000 -0.138 0.000 1.207 7 A HN 0.642 nan 8.150 nan 0.000 0.495 8 F N 0.537 120.433 119.950 -0.089 0.000 2.418 8 F HA 0.389 4.916 4.527 0.000 0.000 0.341 8 F C -1.741 174.134 175.800 0.126 0.000 1.120 8 F CA -1.566 56.449 58.000 0.024 0.000 1.232 8 F CB 0.332 39.377 39.000 0.075 0.000 1.175 8 F HN 0.276 nan 8.300 nan 0.000 0.569 9 P HA -0.019 nan 4.420 nan 0.000 0.262 9 P C 0.283 177.746 177.300 0.271 0.000 1.182 9 P CA 0.348 63.577 63.100 0.215 0.000 0.761 9 P CB 0.536 32.330 31.700 0.157 0.000 0.795 10 S N 1.812 117.648 115.700 0.227 0.000 2.527 10 S HA -0.005 4.465 4.470 0.000 0.000 0.222 10 S C 2.102 176.735 174.600 0.054 0.000 0.985 10 S CA 0.510 58.831 58.200 0.201 0.000 0.921 10 S CB -1.061 62.265 63.200 0.210 0.000 0.772 10 S HN 0.487 nan 8.310 nan 0.000 0.529 11 G N 3.128 111.964 108.800 0.060 0.000 2.766 11 G HA2 -0.351 3.609 3.960 0.000 0.000 0.222 11 G HA3 -0.351 3.609 3.960 0.000 0.000 0.222 11 G C 1.398 176.291 174.900 -0.012 0.000 1.225 11 G CA 1.315 46.431 45.100 0.027 0.000 0.784 11 G HN 0.620 nan 8.290 nan 0.000 0.631 12 K N -0.063 120.315 120.400 -0.037 0.000 2.360 12 K HA 0.020 4.341 4.320 0.000 0.000 0.201 12 K C 2.363 178.907 176.600 -0.093 0.000 1.046 12 K CA 0.941 57.191 56.287 -0.062 0.000 0.940 12 K CB -0.039 32.418 32.500 -0.071 0.000 0.748 12 K HN 0.341 nan 8.250 nan 0.000 0.465 13 V N 1.026 120.839 119.914 -0.168 0.000 2.825 13 V HA -0.089 4.031 4.120 0.000 0.000 0.246 13 V C 1.721 177.788 176.094 -0.046 0.000 1.068 13 V CA 1.078 63.278 62.300 -0.166 0.000 1.088 13 V CB -0.167 31.352 31.823 -0.507 0.000 0.733 13 V HN 0.252 nan 8.190 nan 0.000 0.468 14 E N 1.254 121.440 120.200 -0.023 0.000 2.153 14 E HA -0.135 4.215 4.350 0.000 0.000 0.194 14 E C 2.082 178.699 176.600 0.028 0.000 0.988 14 E CA 1.215 57.628 56.400 0.022 0.000 0.811 14 E CB -0.304 29.416 29.700 0.034 0.000 0.746 14 E HN 0.618 nan 8.360 nan 0.000 0.466 15 G N -0.344 108.463 108.800 0.012 0.000 3.061 15 G HA2 -0.084 3.876 3.960 0.000 0.000 0.208 15 G HA3 -0.084 3.876 3.960 0.000 0.000 0.208 15 G C 0.880 175.791 174.900 0.018 0.000 1.175 15 G CA 0.029 45.138 45.100 0.015 0.000 0.812 15 G HN 0.252 nan 8.290 nan 0.000 0.523 16 C N -0.087 119.233 119.300 0.033 0.000 3.642 16 C HA 0.431 4.892 4.460 0.000 0.000 0.305 16 C C 0.479 175.531 174.990 0.103 0.000 1.492 16 C CA -0.772 58.273 59.018 0.046 0.000 1.809 16 C CB -0.476 27.250 27.740 -0.023 0.000 2.639 16 C HN 0.265 nan 8.230 nan 0.000 0.672 17 M N 2.261 121.911 119.600 0.083 0.000 2.235 17 M HA 0.528 5.008 4.480 0.000 0.000 0.351 17 M C 0.056 176.401 176.300 0.075 0.000 1.178 17 M CA 0.278 55.616 55.300 0.065 0.000 1.143 17 M CB 0.548 33.176 32.600 0.046 0.000 1.530 17 M HN 0.228 nan 8.290 nan 0.000 0.461 18 V N 0.465 120.394 119.914 0.024 0.000 3.103 18 V HA 0.674 4.794 4.120 0.000 0.000 0.311 18 V C -1.212 174.839 176.094 -0.071 0.000 1.322 18 V CA -1.003 61.275 62.300 -0.037 0.000 1.063 18 V CB 2.151 33.905 31.823 -0.115 0.000 1.090 18 V HN 0.864 nan 8.190 nan 0.000 0.462 19 Q N 0.260 119.998 119.800 -0.103 0.000 2.333 19 Q HA 0.763 5.104 4.340 0.000 0.000 0.267 19 Q C -1.959 173.975 176.000 -0.109 0.000 1.012 19 Q CA -0.665 55.077 55.803 -0.102 0.000 0.824 19 Q CB 2.289 30.964 28.738 -0.105 0.000 1.290 19 Q HN 0.805 nan 8.270 nan 0.000 0.449 20 V N 3.090 122.947 119.914 -0.095 0.000 2.444 20 V HA 0.502 4.623 4.120 0.000 0.000 0.294 20 V C -0.509 175.561 176.094 -0.042 0.000 1.022 20 V CA -0.533 61.718 62.300 -0.081 0.000 0.850 20 V CB 1.884 33.640 31.823 -0.112 0.000 0.992 20 V HN 0.837 nan 8.190 nan 0.000 0.426 21 T N 3.394 117.945 114.554 -0.005 0.000 2.863 21 T HA 0.517 4.867 4.350 0.000 0.000 0.285 21 T C -1.020 173.719 174.700 0.065 0.000 1.009 21 T CA -0.368 61.738 62.100 0.010 0.000 0.989 21 T CB 1.599 70.456 68.868 -0.018 0.000 1.004 21 T HN 0.769 nan 8.240 nan 0.000 0.455 22 C N 3.060 122.394 119.300 0.056 0.000 2.516 22 C HA 0.757 5.217 4.460 0.000 0.000 0.338 22 C C 1.174 176.162 174.990 -0.005 0.000 1.132 22 C CA 0.874 59.915 59.018 0.038 0.000 1.310 22 C CB -0.508 27.313 27.740 0.136 0.000 1.898 22 C HN 1.284 nan 8.230 nan 0.000 0.452 23 G N 4.501 113.276 108.800 -0.043 0.000 2.611 23 G HA2 -0.304 3.656 3.960 0.000 0.000 0.301 23 G HA3 -0.304 3.656 3.960 0.000 0.000 0.301 23 G C 0.981 175.872 174.900 -0.016 0.000 1.233 23 G CA 0.850 45.931 45.100 -0.032 0.000 0.993 23 G HN 1.482 nan 8.290 nan 0.000 0.553 24 T N 1.016 115.567 114.554 -0.005 0.000 3.144 24 T HA 0.444 4.794 4.350 0.000 0.000 0.249 24 T C 0.800 175.507 174.700 0.011 0.000 1.089 24 T CA 1.561 63.662 62.100 0.001 0.000 0.989 24 T CB -0.686 68.185 68.868 0.006 0.000 0.992 24 T HN 0.881 nan 8.240 nan 0.000 0.540 25 T N 1.565 116.127 114.554 0.015 0.000 2.824 25 T HA 0.582 4.932 4.350 0.000 0.000 0.280 25 T C -0.533 174.169 174.700 0.004 0.000 0.995 25 T CA -0.582 61.531 62.100 0.022 0.000 1.009 25 T CB 1.733 70.623 68.868 0.036 0.000 0.955 25 T HN 0.033 nan 8.240 nan 0.000 0.452 26 T N 3.844 118.397 114.554 -0.001 0.000 2.881 26 T HA 0.678 5.029 4.350 0.000 0.000 0.290 26 T C -0.876 173.806 174.700 -0.030 0.000 1.000 26 T CA -0.713 61.372 62.100 -0.026 0.000 0.978 26 T CB 0.867 69.710 68.868 -0.042 0.000 0.997 26 T HN 0.583 nan 8.240 nan 0.000 0.443 27 L N 0.719 121.910 121.223 -0.054 0.000 2.669 27 L HA 0.721 5.061 4.340 0.000 0.000 0.255 27 L C -0.716 176.114 176.870 -0.067 0.000 1.123 27 L CA -1.247 53.562 54.840 -0.051 0.000 0.941 27 L CB 0.550 42.574 42.059 -0.059 0.000 1.552 27 L HN 0.287 nan 8.230 nan 0.000 0.394 28 N N 0.043 118.713 118.700 -0.050 0.000 2.529 28 N HA 0.583 5.323 4.740 0.000 0.000 0.278 28 N C -0.344 175.126 175.510 -0.068 0.000 1.146 28 N CA 0.273 53.296 53.050 -0.046 0.000 0.980 28 N CB 1.564 40.047 38.487 -0.006 0.000 1.124 28 N HN 0.970 nan 8.380 nan 0.000 0.458 29 G N 0.401 109.162 108.800 -0.064 0.000 2.537 29 G HA2 0.534 4.494 3.960 0.000 0.000 0.308 29 G HA3 0.534 4.494 3.960 0.000 0.000 0.308 29 G C -1.210 173.675 174.900 -0.026 0.000 1.237 29 G CA -0.514 44.545 45.100 -0.069 0.000 0.968 29 G HN 0.402 nan 8.290 nan 0.000 0.481 30 L N 1.455 122.679 121.223 0.001 0.000 2.316 30 L HA 0.431 4.772 4.340 0.000 0.000 0.280 30 L C -1.480 175.470 176.870 0.132 0.000 1.006 30 L CA -0.772 54.068 54.840 -0.001 0.000 0.836 30 L CB 1.316 43.288 42.059 -0.145 0.000 1.221 30 L HN 0.667 nan 8.230 nan 0.000 0.418 31 W N 8.032 129.273 121.300 -0.099 0.000 2.308 31 W HA 0.505 5.165 4.660 0.000 0.000 0.311 31 W C -1.566 174.893 176.519 -0.101 0.000 1.088 31 W CA -1.022 56.272 57.345 -0.085 0.000 1.309 31 W CB 0.573 29.988 29.460 -0.075 0.000 1.229 31 W HN 0.295 nan 8.180 nan 0.000 0.427 32 L N 8.397 129.635 121.223 0.025 0.000 2.372 32 L HA 0.246 4.586 4.340 0.000 0.000 0.273 32 L C 0.096 176.908 176.870 -0.097 0.000 0.989 32 L CA -0.772 53.942 54.840 -0.210 0.000 0.841 32 L CB 1.467 43.294 42.059 -0.387 0.000 1.225 32 L HN 0.429 nan 8.230 nan 0.000 0.414 33 D N 1.647 121.921 120.400 -0.209 0.000 3.369 33 D HA -0.254 4.386 4.640 0.000 0.000 0.217 33 D C 0.324 176.639 176.300 0.025 0.000 1.532 33 D CA 1.766 55.716 54.000 -0.083 0.000 1.126 33 D CB -0.091 40.742 40.800 0.055 0.000 0.683 33 D HN 0.924 nan 8.370 nan 0.000 0.827 34 D N 0.465 120.937 120.400 0.120 0.000 2.519 34 D HA 0.122 4.762 4.640 0.000 0.000 0.238 34 D C -0.297 176.100 176.300 0.162 0.000 1.192 34 D CA 0.216 54.343 54.000 0.213 0.000 0.835 34 D CB -0.373 40.502 40.800 0.126 0.000 0.975 34 D HN 0.161 nan 8.370 nan 0.000 0.490 35 T N -0.792 113.860 114.554 0.163 0.000 2.893 35 T HA 0.509 4.859 4.350 0.000 0.000 0.291 35 T C -0.696 173.989 174.700 -0.025 0.000 1.028 35 T CA -0.680 61.390 62.100 -0.050 0.000 0.995 35 T CB 2.452 71.173 68.868 -0.245 0.000 1.051 35 T HN -0.127 nan 8.240 nan 0.000 0.470 36 V N 2.946 122.719 119.914 -0.235 0.000 2.487 36 V HA 0.484 4.604 4.120 0.000 0.000 0.298 36 V C -1.367 174.523 176.094 -0.339 0.000 1.028 36 V CA -0.876 61.315 62.300 -0.180 0.000 0.860 36 V CB 1.195 32.885 31.823 -0.222 0.000 0.991 36 V HN 0.816 nan 8.190 nan 0.000 0.427 37 Y N 3.555 123.789 120.300 -0.111 0.000 2.387 37 Y HA 0.741 5.292 4.550 0.000 0.000 0.336 37 Y C 0.422 176.211 175.900 -0.184 0.000 1.067 37 Y CA -0.415 57.593 58.100 -0.153 0.000 1.114 37 Y CB 1.871 40.223 38.460 -0.181 0.000 1.208 37 Y HN 0.917 nan 8.280 nan 0.000 0.458 38 C N 1.174 120.440 119.300 -0.057 0.000 3.253 38 C HA 0.537 4.997 4.460 0.000 0.000 0.342 38 C C -3.164 171.699 174.990 -0.211 0.000 1.306 38 C CA -2.340 56.586 59.018 -0.153 0.000 1.207 38 C CB 1.358 28.990 27.740 -0.180 0.000 1.479 38 C HN 0.523 nan 8.230 nan 0.000 0.469 39 P HA 0.217 nan 4.420 nan 0.000 0.265 39 P C 0.745 177.896 177.300 -0.249 0.000 1.193 39 P CA 0.152 62.995 63.100 -0.428 0.000 0.765 39 P CB 0.455 31.767 31.700 -0.646 0.000 0.823 40 R N 4.015 124.448 120.500 -0.113 0.000 2.235 40 R HA -0.125 4.215 4.340 0.000 0.000 0.213 40 R C 1.530 177.895 176.300 0.108 0.000 1.059 40 R CA 1.062 57.120 56.100 -0.070 0.000 0.997 40 R CB -0.880 29.304 30.300 -0.194 0.000 0.884 40 R HN 0.605 nan 8.270 nan 0.000 0.462 41 H N 0.323 119.465 119.070 0.120 0.000 2.568 41 H HA 0.030 4.586 4.556 0.000 0.000 0.275 41 H C 1.429 176.875 175.328 0.197 0.000 1.028 41 H CA 0.673 56.912 56.048 0.318 0.000 1.173 41 H CB 0.018 29.944 29.762 0.274 0.000 1.335 41 H HN 0.156 nan 8.280 nan 0.000 0.614 42 V N 2.131 121.956 119.914 -0.149 0.000 2.667 42 V HA -0.137 3.983 4.120 0.000 0.000 0.252 42 V C 2.256 178.401 176.094 0.085 0.000 1.065 42 V CA 1.218 63.461 62.300 -0.094 0.000 1.083 42 V CB -0.524 31.229 31.823 -0.116 0.000 0.692 42 V HN 0.621 nan 8.190 nan 0.000 0.468 43 I N -2.223 118.451 120.570 0.173 0.000 3.735 43 I HA 0.198 4.369 4.170 0.000 0.000 0.310 43 I C 0.450 176.643 176.117 0.126 0.000 1.270 43 I CA -0.232 61.177 61.300 0.182 0.000 1.207 43 I CB -0.821 37.330 38.000 0.252 0.000 1.013 43 I HN 0.147 nan 8.210 nan 0.000 0.452 44 C N 1.483 120.870 119.300 0.146 0.000 2.330 44 C HA 0.450 4.910 4.460 0.000 0.000 0.344 44 C C 0.782 175.822 174.990 0.084 0.000 1.273 44 C CA -0.069 59.007 59.018 0.097 0.000 1.879 44 C CB 0.700 28.530 27.740 0.151 0.000 2.376 44 C HN 0.375 nan 8.230 nan 0.000 0.534 45 T N 3.007 117.587 114.554 0.044 0.000 2.781 45 T HA 0.421 4.772 4.350 0.000 0.000 0.305 45 T C 1.194 175.918 174.700 0.039 0.000 1.001 45 T CA 0.686 62.810 62.100 0.040 0.000 0.950 45 T CB 1.095 69.974 68.868 0.018 0.000 0.955 45 T HN 1.012 nan 8.240 nan 0.000 0.471 46 A N 3.929 126.782 122.820 0.055 0.000 1.246 46 A HA -0.344 3.976 4.320 0.000 0.000 0.389 46 A C 2.106 179.712 177.584 0.037 0.000 5.213 46 A CA 2.671 54.739 52.037 0.051 0.000 1.017 46 A CB -0.988 18.036 19.000 0.041 0.000 0.877 46 A HN 0.824 nan 8.150 nan 0.000 0.595 47 E N -0.594 119.620 120.200 0.023 0.000 2.299 47 E HA -0.060 4.290 4.350 0.000 0.000 0.193 47 E C 0.595 177.197 176.600 0.004 0.000 0.998 47 E CA 1.100 57.508 56.400 0.013 0.000 0.851 47 E CB -0.558 29.146 29.700 0.007 0.000 0.795 47 E HN 0.711 nan 8.360 nan 0.000 0.492 48 D N 0.452 120.852 120.400 -0.000 0.000 2.363 48 D HA 0.013 4.654 4.640 0.000 0.000 0.226 48 D C 1.408 177.690 176.300 -0.030 0.000 1.020 48 D CA 0.312 54.297 54.000 -0.025 0.000 0.892 48 D CB 0.004 40.780 40.800 -0.041 0.000 0.900 48 D HN 0.062 nan 8.370 nan 0.000 0.531 49 M N -0.066 119.537 119.600 0.006 0.000 2.419 49 M HA 0.038 4.519 4.480 0.000 0.000 0.264 49 M C 1.838 178.147 176.300 0.015 0.000 1.082 49 M CA 0.530 55.845 55.300 0.024 0.000 1.119 49 M CB -0.483 32.146 32.600 0.049 0.000 1.398 49 M HN 0.116 nan 8.290 nan 0.000 0.453 50 L N -0.077 121.149 121.223 0.005 0.000 2.081 50 L HA -0.172 4.168 4.340 0.000 0.000 0.212 50 L C 0.702 177.573 176.870 0.001 0.000 1.080 50 L CA 1.103 55.946 54.840 0.004 0.000 0.754 50 L CB -0.730 41.330 42.059 0.001 0.000 0.893 50 L HN 0.381 nan 8.230 nan 0.000 0.433 51 N N -0.700 117.992 118.700 -0.013 0.000 3.354 51 N HA 0.152 4.892 4.740 0.000 0.000 0.196 51 N C -2.756 172.720 175.510 -0.057 0.000 1.486 51 N CA -0.896 52.143 53.050 -0.017 0.000 0.768 51 N CB 0.711 39.193 38.487 -0.009 0.000 1.625 51 N HN -0.107 nan 8.380 nan 0.000 0.636 52 P HA 0.334 nan 4.420 nan 0.000 0.281 52 P C -0.969 176.187 177.300 -0.240 0.000 1.249 52 P CA -0.394 62.546 63.100 -0.267 0.000 0.810 52 P CB 1.115 32.474 31.700 -0.568 0.000 1.008 53 N N 1.477 120.047 118.700 -0.216 0.000 2.898 53 N HA 0.082 4.822 4.740 0.000 0.000 0.245 53 N C 0.644 176.105 175.510 -0.082 0.000 1.185 53 N CA -0.407 52.595 53.050 -0.081 0.000 0.879 53 N CB -0.004 38.465 38.487 -0.029 0.000 1.157 53 N HN 0.244 nan 8.380 nan 0.000 0.503 54 Y N 1.136 121.473 120.300 0.062 0.000 2.228 54 Y HA -0.255 4.295 4.550 0.001 0.000 0.285 54 Y C 2.081 178.020 175.900 0.064 0.000 1.178 54 Y CA 1.485 59.629 58.100 0.073 0.000 1.202 54 Y CB 0.225 38.737 38.460 0.086 0.000 0.974 54 Y HN 0.469 nan 8.280 nan 0.000 0.527 55 E N -0.055 120.251 120.200 0.177 0.000 2.077 55 E HA -0.242 4.108 4.350 0.000 0.000 0.193 55 E C 1.550 178.197 176.600 0.080 0.000 0.989 55 E CA 1.636 58.105 56.400 0.115 0.000 0.800 55 E CB -0.517 29.234 29.700 0.084 0.000 0.746 55 E HN 0.587 nan 8.360 nan 0.000 0.452 56 D N 0.734 121.165 120.400 0.052 0.000 2.103 56 D HA -0.050 4.590 4.640 0.000 0.000 0.199 56 D C 2.225 178.543 176.300 0.031 0.000 0.978 56 D CA 0.617 54.634 54.000 0.029 0.000 0.829 56 D CB 0.021 40.825 40.800 0.006 0.000 0.981 56 D HN 0.023 nan 8.370 nan 0.000 0.464 57 L N 0.015 121.252 121.223 0.023 0.000 2.046 57 L HA -0.127 4.213 4.340 0.000 0.000 0.208 57 L C 2.346 179.267 176.870 0.085 0.000 1.077 57 L CA 0.428 55.286 54.840 0.030 0.000 0.747 57 L CB -0.404 41.655 42.059 -0.000 0.000 0.896 57 L HN 0.225 nan 8.230 nan 0.000 0.432 58 L N -0.083 121.222 121.223 0.137 0.000 2.093 58 L HA -0.177 4.163 4.340 0.000 0.000 0.208 58 L C 2.218 179.192 176.870 0.173 0.000 1.085 58 L CA 1.520 56.478 54.840 0.196 0.000 0.755 58 L CB -0.303 41.882 42.059 0.210 0.000 0.904 58 L HN 0.124 nan 8.230 nan 0.000 0.435 59 I N -0.819 119.817 120.570 0.110 0.000 2.546 59 I HA -0.195 3.975 4.170 0.000 0.000 0.255 59 I C 1.651 177.811 176.117 0.071 0.000 1.163 59 I CA 0.688 62.042 61.300 0.090 0.000 1.457 59 I CB -0.098 37.934 38.000 0.053 0.000 1.092 59 I HN 0.197 nan 8.210 nan 0.000 0.434 60 R N 1.313 121.841 120.500 0.046 0.000 2.391 60 R HA 0.104 4.444 4.340 0.000 0.000 0.225 60 R C -0.386 175.902 176.300 -0.019 0.000 1.079 60 R CA 0.312 56.418 56.100 0.010 0.000 1.147 60 R CB -0.242 30.057 30.300 -0.001 0.000 1.103 60 R HN 0.286 nan 8.270 nan 0.000 0.499 61 K N -0.007 120.391 120.400 -0.002 0.000 2.508 61 K HA 0.250 4.570 4.320 0.000 0.000 0.260 61 K C -0.601 175.907 176.600 -0.153 0.000 0.949 61 K CA -0.554 55.662 56.287 -0.120 0.000 0.834 61 K CB 2.291 34.678 32.500 -0.189 0.000 1.365 61 K HN -0.004 nan 8.250 nan 0.000 0.437 62 S N -0.042 115.465 115.700 -0.320 0.000 2.766 62 S HA 0.307 4.778 4.470 0.000 0.000 0.307 62 S C 0.606 174.898 174.600 -0.513 0.000 1.121 62 S CA -0.766 57.224 58.200 -0.350 0.000 0.980 62 S CB 0.960 63.996 63.200 -0.273 0.000 1.159 62 S HN 0.567 nan 8.310 nan 0.000 0.546 63 N N 0.904 119.415 118.700 -0.315 0.000 2.149 63 N HA -0.132 4.608 4.740 0.000 0.000 0.188 63 N C 1.372 176.917 175.510 0.058 0.000 1.019 63 N CA 1.564 54.588 53.050 -0.043 0.000 0.857 63 N CB -0.847 37.708 38.487 0.112 0.000 0.997 63 N HN 0.735 nan 8.380 nan 0.000 0.426 64 H N -0.193 118.776 119.070 -0.167 0.000 2.561 64 H HA 0.107 4.664 4.556 0.000 0.000 0.278 64 H C 1.226 176.408 175.328 -0.245 0.000 1.014 64 H CA 0.234 56.189 56.048 -0.154 0.000 1.211 64 H CB 0.263 29.955 29.762 -0.117 0.000 1.365 64 H HN 0.172 nan 8.280 nan 0.000 0.594 65 S N 0.313 115.808 115.700 -0.342 0.000 2.522 65 S HA 0.000 4.470 4.470 0.000 0.000 0.227 65 S C 0.006 174.230 174.600 -0.627 0.000 0.986 65 S CA 0.419 58.288 58.200 -0.552 0.000 0.929 65 S CB 0.064 62.776 63.200 -0.813 0.000 0.769 65 S HN 0.121 nan 8.310 nan 0.000 0.529 66 F N 1.217 121.117 119.950 -0.084 0.000 2.436 66 F HA 0.588 5.115 4.527 0.001 0.000 0.340 66 F C -0.322 175.419 175.800 -0.097 0.000 1.113 66 F CA -1.597 56.347 58.000 -0.092 0.000 1.022 66 F CB 1.043 39.980 39.000 -0.106 0.000 1.128 66 F HN -0.118 nan 8.300 nan 0.000 0.466 67 L N 5.869 127.145 121.223 0.089 0.000 2.324 67 L HA 0.683 5.023 4.340 0.000 0.000 0.274 67 L C -0.803 176.040 176.870 -0.044 0.000 1.012 67 L CA -0.725 54.110 54.840 -0.008 0.000 0.859 67 L CB 0.852 42.890 42.059 -0.035 0.000 1.224 67 L HN 0.425 nan 8.230 nan 0.000 0.429 68 V N 2.494 122.353 119.914 -0.092 0.000 2.612 68 V HA 0.717 4.837 4.120 0.000 0.000 0.301 68 V C -0.506 175.482 176.094 -0.178 0.000 1.046 68 V CA -0.455 61.751 62.300 -0.158 0.000 0.946 68 V CB 1.614 33.292 31.823 -0.242 0.000 1.003 68 V HN 0.823 nan 8.190 nan 0.000 0.459 69 Q N 2.755 122.449 119.800 -0.178 0.000 2.294 69 Q HA 0.646 4.986 4.340 0.000 0.000 0.264 69 Q C -0.465 175.440 176.000 -0.158 0.000 0.992 69 Q CA -0.516 55.193 55.803 -0.157 0.000 0.747 69 Q CB 2.082 30.754 28.738 -0.110 0.000 1.262 69 Q HN 1.143 nan 8.270 nan 0.000 0.452 70 A N 2.470 125.178 122.820 -0.186 0.000 2.797 70 A HA 0.553 4.873 4.320 0.000 0.000 0.296 70 A C 1.191 178.758 177.584 -0.028 0.000 1.580 70 A CA 0.804 52.778 52.037 -0.105 0.000 1.277 70 A CB -1.051 17.892 19.000 -0.096 0.000 1.101 70 A HN 1.030 nan 8.150 nan 0.000 0.562 71 G N 2.065 110.848 108.800 -0.027 0.000 3.377 71 G HA2 -0.404 3.557 3.960 0.000 0.000 0.304 71 G HA3 -0.404 3.557 3.960 0.000 0.000 0.304 71 G C 1.210 176.088 174.900 -0.037 0.000 1.366 71 G CA 0.742 45.832 45.100 -0.018 0.000 1.020 71 G HN 0.765 nan 8.290 nan 0.000 0.621 72 N N 0.065 118.748 118.700 -0.028 0.000 2.445 72 N HA 0.185 4.926 4.740 0.000 0.000 0.204 72 N C 0.989 176.474 175.510 -0.042 0.000 1.098 72 N CA 1.028 54.058 53.050 -0.034 0.000 0.859 72 N CB 0.437 38.911 38.487 -0.021 0.000 1.249 72 N HN 0.499 nan 8.380 nan 0.000 0.462 73 V N 2.842 122.735 119.914 -0.035 0.000 2.637 73 V HA 0.085 4.205 4.120 0.000 0.000 0.296 73 V C 0.590 176.634 176.094 -0.083 0.000 1.046 73 V CA -0.156 62.119 62.300 -0.042 0.000 1.066 73 V CB 0.910 32.722 31.823 -0.017 0.000 0.968 73 V HN 0.279 nan 8.190 nan 0.000 0.483 74 Q N 3.827 123.574 119.800 -0.088 0.000 2.243 74 Q HA 0.561 4.901 4.340 0.000 0.000 0.252 74 Q C -1.453 174.458 176.000 -0.148 0.000 0.909 74 Q CA -0.767 54.963 55.803 -0.121 0.000 0.922 74 Q CB 1.407 30.086 28.738 -0.098 0.000 1.215 74 Q HN 0.589 nan 8.270 nan 0.000 0.427 75 L N 2.942 124.035 121.223 -0.216 0.000 2.325 75 L HA 0.481 4.821 4.340 0.000 0.000 0.279 75 L C 0.154 176.925 176.870 -0.165 0.000 1.054 75 L CA -0.257 54.438 54.840 -0.241 0.000 0.804 75 L CB 1.361 43.150 42.059 -0.450 0.000 1.200 75 L HN 0.649 nan 8.230 nan 0.000 0.436 76 R N 1.667 122.098 120.500 -0.114 0.000 2.265 76 R HA 0.483 4.824 4.340 0.000 0.000 0.314 76 R C -0.996 175.271 176.300 -0.056 0.000 1.053 76 R CA -0.454 55.600 56.100 -0.076 0.000 0.931 76 R CB 1.241 31.512 30.300 -0.048 0.000 1.024 76 R HN 0.511 nan 8.270 nan 0.000 0.457 77 V N 7.471 127.369 119.914 -0.027 0.000 2.383 77 V HA 0.315 4.435 4.120 0.000 0.000 0.275 77 V C 0.146 176.281 176.094 0.068 0.000 1.036 77 V CA -0.158 62.148 62.300 0.011 0.000 0.889 77 V CB 0.985 32.837 31.823 0.048 0.000 0.985 77 V HN 0.867 nan 8.190 nan 0.000 0.459 78 I N 6.976 127.584 120.570 0.062 0.000 3.569 78 I HA 0.624 4.795 4.170 0.000 0.000 0.334 78 I C 0.613 176.790 176.117 0.100 0.000 1.570 78 I CA 0.082 61.433 61.300 0.085 0.000 1.082 78 I CB 0.418 38.454 38.000 0.059 0.000 1.323 78 I HN 0.830 nan 8.210 nan 0.000 0.489 79 G N 1.571 110.455 108.800 0.140 0.000 2.405 79 G HA2 0.411 4.371 3.960 0.000 0.000 0.303 79 G HA3 0.411 4.371 3.960 0.000 0.000 0.303 79 G C -1.651 173.386 174.900 0.228 0.000 1.644 79 G CA -0.608 44.599 45.100 0.180 0.000 0.899 79 G HN 0.260 nan 8.290 nan 0.000 0.667 80 H N -1.114 117.967 119.070 0.018 0.000 2.974 80 H HA 0.878 5.434 4.556 0.001 0.000 0.366 80 H C -0.498 174.827 175.328 -0.005 0.000 1.155 80 H CA -0.633 55.404 56.048 -0.017 0.000 1.186 80 H CB 1.488 31.304 29.762 0.089 0.000 1.799 80 H HN 1.269 nan 8.280 nan 0.000 0.541 81 S N 2.643 118.285 115.700 -0.097 0.000 2.656 81 S HA 0.601 5.071 4.470 0.000 0.000 0.273 81 S C -0.762 173.804 174.600 -0.056 0.000 1.168 81 S CA -1.112 57.020 58.200 -0.114 0.000 0.817 81 S CB 2.547 65.693 63.200 -0.091 0.000 1.146 81 S HN 0.803 nan 8.310 nan 0.000 0.475 82 M N 1.835 121.415 119.600 -0.032 0.000 2.197 82 M HA 0.459 4.939 4.480 0.000 0.000 0.301 82 M C -1.508 174.787 176.300 -0.008 0.000 0.987 82 M CA -0.226 55.065 55.300 -0.014 0.000 0.921 82 M CB 1.832 34.442 32.600 0.017 0.000 1.569 82 M HN 0.894 nan 8.290 nan 0.000 0.431 83 Q N 5.453 125.249 119.800 -0.006 0.000 2.462 83 Q HA 0.316 4.656 4.340 0.000 0.000 0.247 83 Q C -0.381 175.609 176.000 -0.017 0.000 1.044 83 Q CA -0.238 55.568 55.803 0.004 0.000 0.803 83 Q CB 0.588 29.347 28.738 0.036 0.000 1.190 83 Q HN 1.055 nan 8.270 nan 0.000 0.507 84 N N 1.388 120.077 118.700 -0.019 0.000 1.347 84 N HA -0.288 4.453 4.740 0.000 0.000 0.148 84 N C 0.165 175.641 175.510 -0.056 0.000 0.780 84 N CA 1.807 54.839 53.050 -0.030 0.000 1.015 84 N CB -1.290 37.169 38.487 -0.046 0.000 1.262 84 N HN 0.673 nan 8.380 nan 0.000 0.496 85 C N 1.651 120.906 119.300 -0.075 0.000 2.673 85 C HA 0.428 4.888 4.460 0.000 0.000 0.274 85 C C 1.110 176.082 174.990 -0.030 0.000 1.276 85 C CA -0.382 58.587 59.018 -0.083 0.000 1.701 85 C CB -1.464 26.230 27.740 -0.078 0.000 1.836 85 C HN 0.173 nan 8.230 nan 0.000 0.596 86 L N 0.553 121.749 121.223 -0.044 0.000 2.344 86 L HA 0.528 4.868 4.340 0.000 0.000 0.272 86 L C -0.249 176.595 176.870 -0.044 0.000 1.035 86 L CA -0.367 54.458 54.840 -0.025 0.000 0.807 86 L CB 1.318 43.377 42.059 -0.001 0.000 1.237 86 L HN 0.110 nan 8.230 nan 0.000 0.442 87 L N 2.678 123.856 121.223 -0.075 0.000 2.309 87 L HA 0.507 4.847 4.340 0.000 0.000 0.282 87 L C -0.621 176.153 176.870 -0.160 0.000 1.036 87 L CA -0.563 54.204 54.840 -0.122 0.000 0.806 87 L CB 1.073 43.020 42.059 -0.186 0.000 1.220 87 L HN 0.615 nan 8.230 nan 0.000 0.429 88 R N 6.201 126.594 120.500 -0.178 0.000 2.358 88 R HA 0.442 4.782 4.340 0.000 0.000 0.309 88 R C -1.358 174.794 176.300 -0.246 0.000 1.026 88 R CA -0.581 55.363 56.100 -0.259 0.000 0.909 88 R CB 1.119 31.312 30.300 -0.179 0.000 1.153 88 R HN 0.541 nan 8.270 nan 0.000 0.515 89 L N 2.940 123.980 121.223 -0.306 0.000 2.265 89 L HA 0.381 4.721 4.340 0.000 0.000 0.288 89 L C 0.337 177.104 176.870 -0.171 0.000 1.058 89 L CA -0.523 54.174 54.840 -0.240 0.000 0.809 89 L CB 1.041 42.907 42.059 -0.322 0.000 1.179 89 L HN 0.320 nan 8.230 nan 0.000 0.429 90 K N 3.684 124.036 120.400 -0.081 0.000 2.316 90 K HA 0.409 4.729 4.320 0.000 0.000 0.289 90 K C -0.467 176.121 176.600 -0.021 0.000 1.070 90 K CA -0.494 55.770 56.287 -0.039 0.000 0.928 90 K CB 0.913 33.411 32.500 -0.004 0.000 1.039 90 K HN 0.497 nan 8.250 nan 0.000 0.480 91 V N 0.819 120.726 119.914 -0.012 0.000 2.975 91 V HA 0.291 4.411 4.120 0.000 0.000 0.318 91 V C 0.747 176.864 176.094 0.038 0.000 1.077 91 V CA -0.576 61.715 62.300 -0.016 0.000 1.000 91 V CB 1.652 33.420 31.823 -0.092 0.000 1.066 91 V HN 0.871 nan 8.190 nan 0.000 0.452 92 D N 0.159 120.574 120.400 0.025 0.000 2.277 92 D HA -0.007 4.634 4.640 0.000 0.000 0.208 92 D C 0.690 177.040 176.300 0.084 0.000 0.962 92 D CA 0.700 54.727 54.000 0.045 0.000 0.865 92 D CB -0.241 40.573 40.800 0.023 0.000 0.939 92 D HN 0.622 nan 8.370 nan 0.000 0.510 93 T N -0.040 114.597 114.554 0.138 0.000 2.823 93 T HA 0.384 4.734 4.350 0.000 0.000 0.279 93 T C -0.615 174.312 174.700 0.379 0.000 0.998 93 T CA -0.761 61.479 62.100 0.233 0.000 0.994 93 T CB 1.847 70.887 68.868 0.287 0.000 0.960 93 T HN 0.008 nan 8.240 nan 0.000 0.448 94 S N 3.389 119.215 115.700 0.210 0.000 2.430 94 S HA 0.145 4.615 4.470 0.000 0.000 0.289 94 S C 0.413 174.929 174.600 -0.140 0.000 1.143 94 S CA -0.812 57.441 58.200 0.089 0.000 1.067 94 S CB -0.137 63.076 63.200 0.022 0.000 0.964 94 S HN 0.628 nan 8.310 nan 0.000 0.485 95 N N 6.891 125.172 118.700 -0.698 0.000 2.291 95 N HA -0.014 4.726 4.740 0.000 0.000 0.281 95 N C -1.097 174.026 175.510 -0.645 0.000 1.388 95 N CA -1.254 50.899 53.050 -1.495 0.000 0.920 95 N CB 0.864 38.081 38.487 -2.117 0.000 1.276 95 N HN 0.500 nan 8.380 nan 0.000 0.493 96 P HA -0.162 nan 4.420 nan 0.000 0.218 96 P C 0.252 177.443 177.300 -0.183 0.000 1.148 96 P CA 1.408 64.392 63.100 -0.192 0.000 0.822 96 P CB 0.260 31.900 31.700 -0.099 0.000 0.784 97 K N -0.549 119.706 120.400 -0.241 0.000 2.505 97 K HA 0.093 4.413 4.320 0.000 0.000 0.192 97 K C 0.367 176.865 176.600 -0.169 0.000 1.025 97 K CA 0.057 56.244 56.287 -0.167 0.000 1.086 97 K CB -0.441 31.979 32.500 -0.132 0.000 0.840 97 K HN 0.078 nan 8.250 nan 0.000 0.514 98 T N 4.225 118.649 114.554 -0.218 0.000 2.829 98 T HA 0.043 4.393 4.350 0.000 0.000 0.293 98 T C -1.754 172.933 174.700 -0.022 0.000 0.970 98 T CA -0.797 61.217 62.100 -0.144 0.000 1.168 98 T CB 0.501 69.287 68.868 -0.136 0.000 0.911 98 T HN 0.201 nan 8.240 nan 0.000 0.535 99 P HA 0.418 nan 4.420 nan 0.000 0.287 99 P C -0.594 176.812 177.300 0.177 0.000 1.296 99 P CA -0.923 62.220 63.100 0.072 0.000 0.811 99 P CB 0.910 32.638 31.700 0.045 0.000 1.211 100 K N 0.499 120.958 120.400 0.098 0.000 2.368 100 K HA 0.255 4.575 4.320 0.000 0.000 0.282 100 K C -0.112 176.563 176.600 0.124 0.000 1.035 100 K CA 0.249 56.568 56.287 0.054 0.000 0.973 100 K CB -0.374 32.120 32.500 -0.010 0.000 0.957 100 K HN 0.610 nan 8.250 nan 0.000 0.474 101 Y N -0.861 119.414 120.300 -0.043 0.000 2.638 101 Y HA 0.676 5.227 4.550 0.001 0.000 0.335 101 Y C -1.075 174.779 175.900 -0.077 0.000 1.155 101 Y CA -1.340 56.740 58.100 -0.033 0.000 1.046 101 Y CB 1.319 39.866 38.460 0.144 0.000 1.303 101 Y HN 0.250 nan 8.280 nan 0.000 0.460 102 K N 1.473 121.891 120.400 0.029 0.000 2.482 102 K HA 0.586 4.907 4.320 0.000 0.000 0.257 102 K C -2.062 174.717 176.600 0.299 0.000 0.969 102 K CA -0.731 55.527 56.287 -0.048 0.000 0.842 102 K CB 1.994 34.475 32.500 -0.031 0.000 1.359 102 K HN 0.753 nan 8.250 nan 0.000 0.441 103 F N 1.909 121.938 119.950 0.132 0.000 2.426 103 F HA 0.514 5.042 4.527 0.000 0.000 0.348 103 F C 0.001 175.841 175.800 0.067 0.000 1.124 103 F CA -1.239 56.838 58.000 0.129 0.000 1.008 103 F CB 1.652 40.699 39.000 0.078 0.000 1.139 103 F HN 0.153 nan 8.300 nan 0.000 0.452 104 V N 1.659 121.724 119.914 0.253 0.000 3.040 104 V HA 0.641 4.761 4.120 0.000 0.000 0.312 104 V C -1.095 175.079 176.094 0.133 0.000 1.115 104 V CA -1.142 61.247 62.300 0.149 0.000 0.998 104 V CB 2.134 34.019 31.823 0.103 0.000 1.042 104 V HN 0.837 nan 8.190 nan 0.000 0.433 105 R N 2.623 123.198 120.500 0.126 0.000 2.338 105 R HA 0.722 5.062 4.340 0.000 0.000 0.317 105 R C -0.240 176.188 176.300 0.213 0.000 0.968 105 R CA -0.645 55.570 56.100 0.192 0.000 0.849 105 R CB 1.317 31.687 30.300 0.116 0.000 1.128 105 R HN 0.962 nan 8.270 nan 0.000 0.448 106 I N -0.074 120.650 120.570 0.256 0.000 3.078 106 I HA 0.428 4.599 4.170 0.000 0.000 0.318 106 I C -0.502 175.710 176.117 0.158 0.000 1.016 106 I CA -1.073 60.300 61.300 0.120 0.000 1.130 106 I CB 1.349 39.343 38.000 -0.009 0.000 1.397 106 I HN 0.385 nan 8.210 nan 0.000 0.570 107 Q N 0.667 120.515 119.800 0.081 0.000 2.399 107 Q HA 0.539 4.879 4.340 0.000 0.000 0.276 107 Q C -2.582 173.411 176.000 -0.012 0.000 1.098 107 Q CA -2.068 53.785 55.803 0.082 0.000 0.827 107 Q CB 1.298 30.088 28.738 0.086 0.000 1.386 107 Q HN 0.409 nan 8.270 nan 0.000 0.443 108 P HA 0.022 nan 4.420 nan 0.000 0.265 108 P C 0.667 177.920 177.300 -0.078 0.000 1.187 108 P CA 1.545 64.554 63.100 -0.152 0.000 0.766 108 P CB 0.356 31.889 31.700 -0.278 0.000 0.820 109 G N 1.222 109.975 108.800 -0.079 0.000 2.317 109 G HA2 -0.223 3.738 3.960 0.000 0.000 0.227 109 G HA3 -0.223 3.738 3.960 0.000 0.000 0.227 109 G C 0.112 174.987 174.900 -0.043 0.000 1.042 109 G CA -0.366 44.692 45.100 -0.069 0.000 0.623 109 G HN 0.574 nan 8.290 nan 0.000 0.509 110 Q N 1.549 121.341 119.800 -0.013 0.000 2.394 110 Q HA 0.505 4.845 4.340 0.000 0.000 0.248 110 Q C 0.576 176.607 176.000 0.051 0.000 0.992 110 Q CA 0.702 56.525 55.803 0.033 0.000 0.888 110 Q CB 0.875 29.646 28.738 0.055 0.000 1.257 110 Q HN 0.568 nan 8.270 nan 0.000 0.462 111 T N -1.043 113.547 114.554 0.061 0.000 2.945 111 T HA 0.792 5.142 4.350 0.000 0.000 0.286 111 T C -0.529 174.260 174.700 0.147 0.000 1.025 111 T CA -0.760 61.325 62.100 -0.024 0.000 1.039 111 T CB 0.783 69.579 68.868 -0.119 0.000 1.068 111 T HN 0.551 nan 8.240 nan 0.000 0.497 112 F N -2.294 117.574 119.950 -0.136 0.000 2.769 112 F HA 0.681 5.209 4.527 0.000 0.000 0.313 112 F C -1.019 174.610 175.800 -0.285 0.000 1.146 112 F CA -1.249 56.659 58.000 -0.153 0.000 0.934 112 F CB 0.704 39.619 39.000 -0.143 0.000 1.283 112 F HN 0.583 nan 8.300 nan 0.000 0.443 113 S N 1.020 116.567 115.700 -0.256 0.000 2.586 113 S HA 0.762 5.232 4.470 0.000 0.000 0.274 113 S C -0.810 173.506 174.600 -0.474 0.000 1.281 113 S CA -0.661 57.216 58.200 -0.538 0.000 1.035 113 S CB 1.698 64.483 63.200 -0.692 0.000 0.962 113 S HN 0.560 nan 8.310 nan 0.000 0.512 114 V N 3.439 123.050 119.914 -0.504 0.000 2.444 114 V HA 0.363 4.484 4.120 0.000 0.000 0.294 114 V C -0.789 175.214 176.094 -0.152 0.000 1.022 114 V CA -0.705 61.412 62.300 -0.305 0.000 0.850 114 V CB 1.547 32.929 31.823 -0.736 0.000 0.992 114 V HN 0.685 nan 8.190 nan 0.000 0.426 115 L N 5.692 127.062 121.223 0.245 0.000 2.315 115 L HA 0.710 5.051 4.340 0.000 0.000 0.278 115 L C 0.723 177.724 176.870 0.218 0.000 1.088 115 L CA -0.144 54.842 54.840 0.243 0.000 0.899 115 L CB 0.519 42.760 42.059 0.303 0.000 1.277 115 L HN 0.747 nan 8.230 nan 0.000 0.431 116 A N 4.696 127.648 122.820 0.221 0.000 2.484 116 A HA 0.373 4.693 4.320 0.000 0.000 0.268 116 A C 0.009 177.652 177.584 0.099 0.000 1.114 116 A CA -0.111 52.053 52.037 0.212 0.000 0.780 116 A CB -0.519 18.676 19.000 0.326 0.000 1.061 116 A HN 0.777 nan 8.150 nan 0.000 0.505 117 C N 2.176 121.504 119.300 0.047 0.000 2.493 117 C HA 0.569 5.029 4.460 0.000 0.000 0.326 117 C C -0.482 174.556 174.990 0.080 0.000 1.200 117 C CA -0.403 58.656 59.018 0.068 0.000 1.739 117 C CB 1.059 28.838 27.740 0.065 0.000 2.300 117 C HN 0.786 nan 8.230 nan 0.000 0.500 118 Y N 3.067 123.343 120.300 -0.040 0.000 2.478 118 Y HA 0.322 4.872 4.550 0.000 0.000 0.329 118 Y C 0.613 176.498 175.900 -0.025 0.000 0.967 118 Y CA -1.048 57.026 58.100 -0.044 0.000 1.255 118 Y CB -0.485 37.955 38.460 -0.034 0.000 1.103 118 Y HN 0.966 nan 8.280 nan 0.000 0.497 119 N N 4.277 122.870 118.700 -0.178 0.000 2.735 119 N HA -0.243 4.498 4.740 0.000 0.000 0.248 119 N C 0.870 176.254 175.510 -0.209 0.000 1.083 119 N CA 0.706 53.587 53.050 -0.281 0.000 0.703 119 N CB -1.034 37.109 38.487 -0.573 0.000 1.005 119 N HN 1.193 nan 8.380 nan 0.000 0.550 120 G N -1.283 107.451 108.800 -0.110 0.000 2.213 120 G HA2 -0.293 3.667 3.960 0.000 0.000 0.236 120 G HA3 -0.293 3.667 3.960 0.000 0.000 0.236 120 G C -0.028 174.845 174.900 -0.044 0.000 0.991 120 G CA 0.315 45.371 45.100 -0.073 0.000 0.629 120 G HN 0.662 nan 8.290 nan 0.000 0.517 121 S N 1.511 117.180 115.700 -0.053 0.000 2.475 121 S HA 0.700 5.170 4.470 0.000 0.000 0.298 121 S C -2.757 171.877 174.600 0.057 0.000 1.119 121 S CA -1.349 56.851 58.200 -0.001 0.000 1.085 121 S CB 1.824 65.014 63.200 -0.017 0.000 1.028 121 S HN 0.055 nan 8.310 nan 0.000 0.489 122 P HA 0.162 nan 4.420 nan 0.000 0.267 122 P C -0.211 177.149 177.300 0.101 0.000 1.209 122 P CA 0.151 63.304 63.100 0.087 0.000 0.763 122 P CB 1.119 32.866 31.700 0.078 0.000 0.816 123 S N 2.269 118.036 115.700 0.112 0.000 2.599 123 S HA 0.430 4.900 4.470 0.000 0.000 0.236 123 S C 0.588 175.248 174.600 0.100 0.000 1.077 123 S CA 0.604 58.867 58.200 0.105 0.000 0.906 123 S CB 0.014 63.274 63.200 0.100 0.000 0.804 123 S HN 0.551 nan 8.310 nan 0.000 0.497 124 G N 0.088 108.963 108.800 0.126 0.000 2.601 124 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 124 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 124 G C -2.117 172.886 174.900 0.172 0.000 1.456 124 G CA -0.155 45.033 45.100 0.146 0.000 0.804 124 G HN 0.503 nan 8.290 nan 0.000 0.499 125 V N 0.969 120.976 119.914 0.156 0.000 2.656 125 V HA 0.922 5.043 4.120 0.000 0.000 0.307 125 V C -1.425 174.735 176.094 0.109 0.000 1.051 125 V CA -0.850 61.511 62.300 0.102 0.000 0.893 125 V CB 1.454 33.347 31.823 0.117 0.000 0.999 125 V HN 1.339 nan 8.190 nan 0.000 0.426 126 Y N 2.892 123.190 120.300 -0.003 0.000 2.597 126 Y HA 0.815 5.365 4.550 0.000 0.000 0.340 126 Y C -0.857 174.924 175.900 -0.199 0.000 1.097 126 Y CA -1.353 56.689 58.100 -0.096 0.000 1.037 126 Y CB 1.596 39.994 38.460 -0.103 0.000 1.305 126 Y HN 0.595 nan 8.280 nan 0.000 0.463 127 Q N 2.117 121.890 119.800 -0.045 0.000 2.257 127 Q HA 0.707 5.047 4.340 0.000 0.000 0.255 127 Q C -0.720 175.163 176.000 -0.196 0.000 0.920 127 Q CA -0.310 55.353 55.803 -0.232 0.000 0.927 127 Q CB 1.273 29.832 28.738 -0.298 0.000 1.229 127 Q HN 1.046 nan 8.270 nan 0.000 0.433 128 C N 0.749 119.809 119.300 -0.400 0.000 3.335 128 C HA 1.060 5.521 4.460 0.000 0.000 0.356 128 C C -1.017 173.638 174.990 -0.558 0.000 1.570 128 C CA -0.489 58.278 59.018 -0.418 0.000 1.271 128 C CB 1.029 28.550 27.740 -0.365 0.000 1.873 128 C HN 0.966 nan 8.230 nan 0.000 0.439 129 A N 0.881 123.436 122.820 -0.441 0.000 2.435 129 A HA 0.762 5.082 4.320 0.000 0.000 0.304 129 A C -0.643 176.783 177.584 -0.263 0.000 1.064 129 A CA -0.499 51.339 52.037 -0.332 0.000 0.727 129 A CB 1.392 20.267 19.000 -0.208 0.000 1.284 129 A HN 1.456 nan 8.150 nan 0.000 0.415 130 M N 3.224 122.750 119.600 -0.123 0.000 2.227 130 M HA 0.235 4.715 4.480 0.000 0.000 0.349 130 M C 0.248 176.489 176.300 -0.098 0.000 1.443 130 M CA -0.188 55.071 55.300 -0.068 0.000 1.110 130 M CB 0.247 32.821 32.600 -0.044 0.000 1.773 130 M HN 0.676 nan 8.290 nan 0.000 0.463 131 R N 5.052 125.503 120.500 -0.082 0.000 2.738 131 R HA 0.130 4.470 4.340 0.000 0.000 0.268 131 R C -1.918 174.333 176.300 -0.082 0.000 1.062 131 R CA -1.232 54.825 56.100 -0.072 0.000 1.158 131 R CB -0.393 29.886 30.300 -0.035 0.000 1.046 131 R HN 0.518 nan 8.270 nan 0.000 0.493 132 P HA -0.134 nan 4.420 nan 0.000 0.218 132 P C 0.390 177.657 177.300 -0.056 0.000 1.148 132 P CA 1.344 64.401 63.100 -0.073 0.000 0.822 132 P CB 0.075 31.761 31.700 -0.024 0.000 0.784 133 N N -1.993 116.729 118.700 0.035 0.000 2.362 133 N HA -0.098 4.642 4.740 0.000 0.000 0.204 133 N C 0.133 175.840 175.510 0.329 0.000 1.166 133 N CA -0.108 53.039 53.050 0.162 0.000 0.831 133 N CB -1.351 37.241 38.487 0.175 0.000 1.008 133 N HN 0.201 nan 8.380 nan 0.000 0.472 134 H N -2.108 117.072 119.070 0.184 0.000 3.109 134 H HA -0.163 4.393 4.556 0.000 0.000 0.245 134 H C -0.200 175.327 175.328 0.331 0.000 1.187 134 H CA 1.378 57.582 56.048 0.261 0.000 1.136 134 H CB -2.062 27.892 29.762 0.321 0.000 1.243 134 H HN 0.676 nan 8.280 nan 0.000 0.328 135 T N -1.484 113.246 114.554 0.293 0.000 2.922 135 T HA 0.698 5.048 4.350 0.000 0.000 0.281 135 T C 0.528 175.280 174.700 0.087 0.000 1.005 135 T CA -0.679 61.547 62.100 0.210 0.000 0.982 135 T CB 2.932 71.873 68.868 0.122 0.000 1.158 135 T HN 0.320 nan 8.240 nan 0.000 0.566 136 I N 0.323 120.937 120.570 0.074 0.000 2.466 136 I HA 0.462 4.633 4.170 0.000 0.000 0.289 136 I C 0.263 176.391 176.117 0.019 0.000 1.026 136 I CA -0.970 60.312 61.300 -0.031 0.000 1.078 136 I CB 1.714 39.635 38.000 -0.132 0.000 1.249 136 I HN 0.587 nan 8.210 nan 0.000 0.429 137 K N 4.512 124.869 120.400 -0.070 0.000 2.613 137 K HA 0.235 4.555 4.320 0.000 0.000 0.186 137 K C 0.509 177.034 176.600 -0.124 0.000 1.126 137 K CA 0.543 56.792 56.287 -0.063 0.000 1.230 137 K CB -0.455 31.971 32.500 -0.123 0.000 1.713 137 K HN 0.973 nan 8.250 nan 0.000 0.491 138 G N 1.949 110.584 108.800 -0.275 0.000 2.296 138 G HA2 -0.221 3.739 3.960 0.000 0.000 0.263 138 G HA3 -0.221 3.739 3.960 0.000 0.000 0.263 138 G C -0.108 174.584 174.900 -0.348 0.000 0.887 138 G CA 0.550 45.330 45.100 -0.534 0.000 1.318 138 G HN 0.278 nan 8.290 nan 0.000 0.403 139 S N 1.785 117.459 115.700 -0.044 0.000 3.797 139 S HA 0.114 4.584 4.470 0.000 0.000 0.187 139 S C 1.111 175.830 174.600 0.198 0.000 1.165 139 S CA 0.010 58.348 58.200 0.230 0.000 1.013 139 S CB -0.676 62.596 63.200 0.119 0.000 1.456 139 S HN 0.918 nan 8.310 nan 0.000 0.442 140 F N 2.662 122.506 119.950 -0.176 0.000 2.685 140 F HA 0.247 4.775 4.527 0.001 0.000 0.349 140 F C 0.132 175.895 175.800 -0.061 0.000 1.294 140 F CA -2.530 55.386 58.000 -0.140 0.000 1.201 140 F CB -1.473 37.469 39.000 -0.096 0.000 1.615 140 F HN 0.035 nan 8.300 nan 0.000 0.674 141 L N 3.697 125.020 121.223 0.168 0.000 2.462 141 L HA 0.381 4.721 4.340 0.000 0.000 0.272 141 L C -0.208 176.635 176.870 -0.046 0.000 1.166 141 L CA -0.168 54.727 54.840 0.091 0.000 0.880 141 L CB -0.694 41.414 42.059 0.082 0.000 1.142 141 L HN 0.843 nan 8.230 nan 0.000 0.473 142 N N 1.706 120.366 118.700 -0.066 0.000 3.398 142 N HA -0.012 4.728 4.740 0.000 0.000 0.284 142 N C -0.092 175.400 175.510 -0.030 0.000 1.287 142 N CA -0.083 52.907 53.050 -0.101 0.000 0.762 142 N CB 0.219 38.588 38.487 -0.198 0.000 1.669 142 N HN 0.587 nan 8.380 nan 0.000 0.353 143 G N -0.103 108.732 108.800 0.059 0.000 3.741 143 G HA2 0.296 4.256 3.960 0.000 0.000 0.263 143 G HA3 0.296 4.256 3.960 0.000 0.000 0.263 143 G C 0.688 175.642 174.900 0.089 0.000 1.175 143 G CA 0.314 45.491 45.100 0.128 0.000 1.642 143 G HN 0.733 nan 8.290 nan 0.000 0.644 144 S N -1.189 114.479 115.700 -0.052 0.000 2.671 144 S HA 0.057 4.527 4.470 0.000 0.000 0.220 144 S C 0.900 175.533 174.600 0.055 0.000 0.951 144 S CA -0.544 57.564 58.200 -0.152 0.000 0.932 144 S CB -0.497 62.273 63.200 -0.716 0.000 0.777 144 S HN 0.261 nan 8.310 nan 0.000 0.508 145 C N 2.269 121.694 119.300 0.208 0.000 2.634 145 C HA 0.545 5.006 4.460 0.000 0.000 0.418 145 C C 1.807 176.863 174.990 0.111 0.000 1.373 145 C CA 0.867 60.059 59.018 0.291 0.000 1.756 145 C CB -0.685 27.200 27.740 0.241 0.000 2.589 145 C HN 0.957 nan 8.230 nan 0.000 0.602 146 G N 3.271 112.127 108.800 0.093 0.000 2.201 146 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 146 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 146 G C 0.189 175.133 174.900 0.074 0.000 0.994 146 G CA 0.120 45.219 45.100 -0.002 0.000 0.644 146 G HN 0.725 nan 8.290 nan 0.000 0.508 147 S N 0.422 116.232 115.700 0.182 0.000 2.549 147 S HA 0.492 4.962 4.470 0.000 0.000 0.283 147 S C 0.705 175.486 174.600 0.301 0.000 1.320 147 S CA 0.227 58.570 58.200 0.238 0.000 1.058 147 S CB 1.718 65.106 63.200 0.312 0.000 0.882 147 S HN 1.549 nan 8.310 nan 0.000 0.498 148 V N 0.990 121.084 119.914 0.300 0.000 2.612 148 V HA 0.968 5.089 4.120 0.000 0.000 0.301 148 V C 0.511 176.946 176.094 0.568 0.000 1.046 148 V CA -0.773 61.744 62.300 0.362 0.000 0.946 148 V CB 1.188 33.183 31.823 0.287 0.000 1.003 148 V HN 0.806 nan 8.190 nan 0.000 0.459 149 G N 2.767 111.915 108.800 0.580 0.000 2.417 149 G HA2 0.855 4.815 3.960 0.000 0.000 0.334 149 G HA3 0.855 4.815 3.960 0.000 0.000 0.334 149 G C -1.153 174.017 174.900 0.451 0.000 1.150 149 G CA -0.536 44.870 45.100 0.509 0.000 0.923 149 G HN 1.627 nan 8.290 nan 0.000 0.485 150 F N -1.284 118.806 119.950 0.233 0.000 2.900 150 F HA 0.602 5.129 4.527 0.000 0.000 0.321 150 F C -1.450 174.381 175.800 0.052 0.000 1.160 150 F CA -1.547 56.474 58.000 0.034 0.000 0.890 150 F CB 1.203 40.134 39.000 -0.115 0.000 1.334 150 F HN 0.393 nan 8.300 nan 0.000 0.459 151 N N 0.860 119.543 118.700 -0.028 0.000 2.242 151 N HA 0.610 5.351 4.740 0.000 0.000 0.292 151 N C -1.795 173.393 175.510 -0.536 0.000 1.125 151 N CA -0.497 52.352 53.050 -0.336 0.000 0.783 151 N CB 3.059 41.483 38.487 -0.105 0.000 1.558 151 N HN 0.653 nan 8.380 nan 0.000 0.472 152 I N 1.050 120.808 120.570 -1.353 0.000 2.382 152 I HA 0.197 4.367 4.170 0.000 0.000 0.286 152 I C -0.663 175.139 176.117 -0.525 0.000 1.002 152 I CA -0.498 60.353 61.300 -0.747 0.000 1.135 152 I CB 1.462 39.141 38.000 -0.536 0.000 1.288 152 I HN 0.173 nan 8.210 nan 0.000 0.448 153 D N 6.056 126.325 120.400 -0.218 0.000 2.414 153 D HA 0.269 4.910 4.640 0.000 0.000 0.232 153 D C 0.017 176.355 176.300 0.064 0.000 1.070 153 D CA 0.083 54.047 54.000 -0.061 0.000 0.839 153 D CB 1.067 41.886 40.800 0.032 0.000 1.079 153 D HN 0.369 nan 8.370 nan 0.000 0.521 154 Y N 1.842 122.147 120.300 0.008 0.000 2.836 154 Y HA -0.490 4.060 4.550 0.000 0.000 0.470 154 Y C 1.707 177.604 175.900 -0.006 0.000 1.156 154 Y CA 2.217 60.325 58.100 0.013 0.000 2.676 154 Y CB -1.103 37.362 38.460 0.009 0.000 1.184 154 Y HN 0.550 nan 8.280 nan 0.000 0.622 155 D N -0.912 119.610 120.400 0.203 0.000 2.388 155 D HA 0.174 4.814 4.640 0.000 0.000 0.208 155 D C 0.528 176.847 176.300 0.032 0.000 1.035 155 D CA 0.638 54.689 54.000 0.085 0.000 0.875 155 D CB -0.268 40.573 40.800 0.069 0.000 0.984 155 D HN 0.422 nan 8.370 nan 0.000 0.508 156 C N 1.309 120.630 119.300 0.034 0.000 2.593 156 C HA 0.515 4.976 4.460 0.000 0.000 0.409 156 C C 0.151 175.099 174.990 -0.069 0.000 1.304 156 C CA -0.543 58.467 59.018 -0.012 0.000 2.007 156 C CB -0.122 27.612 27.740 -0.010 0.000 2.614 156 C HN 0.168 nan 8.230 nan 0.000 0.585 157 V N 7.042 126.898 119.914 -0.097 0.000 2.370 157 V HA 0.332 4.452 4.120 0.000 0.000 0.279 157 V C 0.284 176.209 176.094 -0.282 0.000 1.029 157 V CA 0.079 62.228 62.300 -0.253 0.000 0.870 157 V CB 1.609 33.193 31.823 -0.399 0.000 0.984 157 V HN 0.982 nan 8.190 nan 0.000 0.451 158 S N 5.664 121.212 115.700 -0.252 0.000 2.420 158 S HA 0.588 5.059 4.470 0.000 0.000 0.313 158 S C -0.525 173.997 174.600 -0.131 0.000 1.079 158 S CA -0.319 57.816 58.200 -0.108 0.000 1.104 158 S CB 0.183 63.365 63.200 -0.030 0.000 0.969 158 S HN 0.443 nan 8.310 nan 0.000 0.471 159 F N 2.029 122.136 119.950 0.262 0.000 2.420 159 F HA 0.244 4.771 4.527 0.000 0.000 0.352 159 F C 1.523 177.378 175.800 0.091 0.000 1.108 159 F CA -0.974 57.143 58.000 0.194 0.000 1.162 159 F CB 0.475 39.571 39.000 0.160 0.000 1.118 159 F HN 0.734 nan 8.300 nan 0.000 0.510 160 C N 1.574 120.970 119.300 0.160 0.000 3.270 160 C HA 0.401 4.862 4.460 0.000 0.000 0.369 160 C C -0.161 174.876 174.990 0.079 0.000 1.326 160 C CA -0.640 58.403 59.018 0.041 0.000 1.846 160 C CB -1.008 26.651 27.740 -0.134 0.000 2.534 160 C HN 0.709 nan 8.230 nan 0.000 0.649 161 Y N 0.864 121.085 120.300 -0.132 0.000 2.562 161 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 161 Y C -1.048 174.888 175.900 0.060 0.000 1.045 161 Y CA -1.193 56.874 58.100 -0.054 0.000 1.028 161 Y CB 1.582 39.827 38.460 -0.359 0.000 1.297 161 Y HN 0.246 nan 8.280 nan 0.000 0.463 162 M N 4.732 123.931 119.600 -0.668 0.000 2.386 162 M HA 0.334 4.814 4.480 0.000 0.000 0.293 162 M C -2.070 173.877 176.300 -0.589 0.000 1.120 162 M CA -0.740 54.312 55.300 -0.415 0.000 0.909 162 M CB 1.464 33.942 32.600 -0.203 0.000 1.661 162 M HN 0.961 nan 8.290 nan 0.000 0.452 163 H N 2.653 121.613 119.070 -0.184 0.000 2.610 163 H HA 0.346 4.902 4.556 0.000 0.000 0.336 163 H C -0.290 175.152 175.328 0.189 0.000 1.087 163 H CA 0.852 56.979 56.048 0.132 0.000 1.405 163 H CB 0.688 30.728 29.762 0.462 0.000 1.460 163 H HN 0.718 nan 8.280 nan 0.000 0.538 164 H N 3.898 122.685 119.070 -0.471 0.000 2.545 164 H HA 0.165 4.721 4.556 0.001 0.000 0.251 164 H C 0.074 175.243 175.328 -0.265 0.000 0.934 164 H CA 0.509 56.439 56.048 -0.196 0.000 1.116 164 H CB 0.835 30.561 29.762 -0.060 0.000 1.439 164 H HN 0.591 nan 8.280 nan 0.000 0.445 165 M N -0.067 119.421 119.600 -0.188 0.000 2.644 165 M HA 0.408 4.888 4.480 0.000 0.000 0.273 165 M C -1.575 174.790 176.300 0.109 0.000 1.253 165 M CA -0.837 54.439 55.300 -0.039 0.000 0.852 165 M CB 3.417 36.014 32.600 -0.005 0.000 1.708 165 M HN -0.151 nan 8.290 nan 0.000 0.471 166 E N 1.608 121.901 120.200 0.154 0.000 2.134 166 E HA 0.483 4.833 4.350 0.000 0.000 0.278 166 E C -1.514 175.069 176.600 -0.029 0.000 0.959 166 E CA -0.814 55.655 56.400 0.114 0.000 0.783 166 E CB 1.325 31.119 29.700 0.158 0.000 1.095 166 E HN 0.608 nan 8.360 nan 0.000 0.399 167 L N 6.198 127.348 121.223 -0.121 0.000 2.452 167 L HA 0.209 4.549 4.340 0.000 0.000 0.267 167 L C -1.903 174.917 176.870 -0.085 0.000 1.188 167 L CA -2.127 52.630 54.840 -0.137 0.000 0.821 167 L CB 0.488 42.418 42.059 -0.216 0.000 1.102 167 L HN 0.595 nan 8.230 nan 0.000 0.470 168 P HA 0.026 nan 4.420 nan 0.000 0.301 168 P C 0.124 177.408 177.300 -0.027 0.000 1.560 168 P CA 0.668 63.753 63.100 -0.026 0.000 0.784 168 P CB -0.178 31.517 31.700 -0.008 0.000 1.715 169 T N -5.952 108.574 114.554 -0.048 0.000 3.328 169 T HA 0.456 4.806 4.350 0.000 0.000 0.297 169 T C 0.755 175.414 174.700 -0.069 0.000 0.882 169 T CA 0.345 62.420 62.100 -0.043 0.000 0.906 169 T CB -0.267 68.583 68.868 -0.030 0.000 1.210 169 T HN 0.283 nan 8.240 nan 0.000 0.631 170 G N 2.135 110.873 108.800 -0.103 0.000 2.484 170 G HA2 0.224 4.185 3.960 0.000 0.000 0.225 170 G HA3 0.224 4.185 3.960 0.000 0.000 0.225 170 G C 0.195 174.925 174.900 -0.283 0.000 1.250 170 G CA 0.495 45.502 45.100 -0.156 0.000 0.926 170 G HN 2.205 nan 8.290 nan 0.000 0.581 171 V N -3.312 116.401 119.914 -0.334 0.000 3.855 171 V HA 0.068 4.188 4.120 0.000 0.000 0.547 171 V C -0.097 175.688 176.094 -0.516 0.000 0.694 171 V CA 1.907 64.018 62.300 -0.315 0.000 2.115 171 V CB -1.140 30.614 31.823 -0.114 0.000 2.500 171 V HN 2.318 nan 8.190 nan 0.000 0.522 172 H N 2.538 121.647 119.070 0.064 0.000 2.670 172 H HA 0.971 5.527 4.556 0.000 0.000 0.361 172 H C 0.367 175.800 175.328 0.175 0.000 1.169 172 H CA -0.044 56.124 56.048 0.201 0.000 1.198 172 H CB 1.894 31.912 29.762 0.427 0.000 1.700 172 H HN 1.431 nan 8.280 nan 0.000 0.542 173 A N 0.755 123.756 122.820 0.301 0.000 2.386 173 A HA 0.817 5.137 4.320 0.000 0.000 0.311 173 A C -0.083 177.763 177.584 0.436 0.000 1.068 173 A CA 0.024 52.229 52.037 0.279 0.000 0.743 173 A CB 1.300 20.232 19.000 -0.114 0.000 1.258 173 A HN 0.883 nan 8.150 nan 0.000 0.429 174 G N -0.805 108.310 108.800 0.526 0.000 2.782 174 G HA2 0.676 4.636 3.960 0.000 0.000 0.304 174 G HA3 0.676 4.636 3.960 0.000 0.000 0.304 174 G C -0.798 173.917 174.900 -0.307 0.000 1.315 174 G CA 0.223 45.324 45.100 0.003 0.000 0.791 174 G HN 0.981 nan 8.290 nan 0.000 0.519 175 T N -0.795 113.379 114.554 -0.633 0.000 2.864 175 T HA 0.566 4.916 4.350 0.000 0.000 0.289 175 T C -0.925 173.565 174.700 -0.351 0.000 1.082 175 T CA -0.155 61.550 62.100 -0.658 0.000 1.009 175 T CB 1.620 69.868 68.868 -1.033 0.000 1.234 175 T HN 0.776 nan 8.240 nan 0.000 0.526 176 D N 0.796 120.933 120.400 -0.439 0.000 2.511 176 D HA 0.241 4.882 4.640 0.000 0.000 0.276 176 D C 1.066 177.156 176.300 -0.349 0.000 1.220 176 D CA -0.642 53.199 54.000 -0.265 0.000 1.077 176 D CB 0.167 40.788 40.800 -0.298 0.000 1.126 176 D HN 0.238 nan 8.370 nan 0.000 0.583 177 L N -0.488 120.466 121.223 -0.449 0.000 2.627 177 L HA 0.107 4.447 4.340 0.000 0.000 0.233 177 L C 1.004 177.526 176.870 -0.579 0.000 1.144 177 L CA 0.968 55.321 54.840 -0.812 0.000 0.892 177 L CB -1.176 39.772 42.059 -1.852 0.000 1.039 177 L HN 0.516 nan 8.230 nan 0.000 0.442 178 E N -0.890 119.125 120.200 -0.308 0.000 2.498 178 E HA 0.185 4.535 4.350 0.000 0.000 0.203 178 E C 1.357 177.872 176.600 -0.141 0.000 1.013 178 E CA 0.479 56.793 56.400 -0.144 0.000 0.927 178 E CB 0.538 30.190 29.700 -0.080 0.000 1.012 178 E HN 0.431 nan 8.360 nan 0.000 0.482 179 G N 1.957 110.626 108.800 -0.217 0.000 2.175 179 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 179 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 179 G C 0.161 174.902 174.900 -0.266 0.000 0.982 179 G CA -0.020 44.952 45.100 -0.213 0.000 0.641 179 G HN 0.094 nan 8.290 nan 0.000 0.527 180 K N 0.211 120.449 120.400 -0.271 0.000 2.258 180 K HA 0.613 4.933 4.320 0.000 0.000 0.284 180 K C 0.406 176.798 176.600 -0.347 0.000 1.051 180 K CA -0.649 55.500 56.287 -0.230 0.000 0.923 180 K CB 0.361 32.751 32.500 -0.185 0.000 1.046 180 K HN 0.098 nan 8.250 nan 0.000 0.474 181 F N 1.865 121.657 119.950 -0.263 0.000 2.532 181 F HA 0.044 4.572 4.527 0.000 0.000 0.323 181 F C 0.276 175.943 175.800 -0.222 0.000 1.234 181 F CA 0.564 58.438 58.000 -0.210 0.000 1.323 181 F CB 0.376 39.332 39.000 -0.074 0.000 1.183 181 F HN 0.384 nan 8.300 nan 0.000 0.589 182 Y N 0.948 121.450 120.300 0.337 0.000 2.334 182 Y HA 0.534 5.084 4.550 0.000 0.000 0.336 182 Y C 0.517 176.571 175.900 0.257 0.000 0.960 182 Y CA -0.372 57.895 58.100 0.279 0.000 1.164 182 Y CB 1.149 39.859 38.460 0.416 0.000 1.155 182 Y HN 0.783 nan 8.280 nan 0.000 0.478 183 G N 4.412 113.097 108.800 -0.191 0.000 2.655 183 G HA2 -0.121 3.840 3.960 0.000 0.000 0.680 183 G HA3 -0.121 3.840 3.960 0.000 0.000 0.680 183 G C -2.888 171.645 174.900 -0.611 0.000 1.302 183 G CA -1.189 43.619 45.100 -0.487 0.000 0.872 183 G HN 0.464 nan 8.290 nan 0.000 0.540 184 P HA 0.481 nan 4.420 nan 0.000 0.208 184 P C -0.888 175.948 177.300 -0.773 0.000 1.837 184 P CA -0.112 62.586 63.100 -0.671 0.000 0.953 184 P CB -0.561 30.838 31.700 -0.502 0.000 1.870 185 F N 0.671 120.481 119.950 -0.234 0.000 2.480 185 F HA 0.428 4.955 4.527 0.001 0.000 0.329 185 F C 0.804 176.133 175.800 -0.784 0.000 1.091 185 F CA -1.487 56.258 58.000 -0.424 0.000 0.972 185 F CB 1.788 40.573 39.000 -0.358 0.000 1.150 185 F HN -0.115 nan 8.300 nan 0.000 0.467 186 V N -1.450 118.221 119.914 -0.404 0.000 2.815 186 V HA 0.510 4.630 4.120 0.000 0.000 0.314 186 V C -0.118 175.770 176.094 -0.343 0.000 1.064 186 V CA -0.873 61.181 62.300 -0.411 0.000 0.952 186 V CB 1.918 33.657 31.823 -0.141 0.000 1.020 186 V HN 0.649 nan 8.190 nan 0.000 0.439 187 D N 2.063 122.383 120.400 -0.133 0.000 2.826 187 D HA 0.189 4.829 4.640 0.000 0.000 0.247 187 D C 0.500 176.916 176.300 0.193 0.000 1.238 187 D CA 0.532 54.621 54.000 0.149 0.000 0.894 187 D CB -0.361 40.586 40.800 0.246 0.000 1.100 187 D HN 0.635 nan 8.370 nan 0.000 0.453 188 R N -0.779 119.767 120.500 0.078 0.000 3.018 188 R HA 0.383 4.724 4.340 0.000 0.000 0.243 188 R C 0.361 176.681 176.300 0.033 0.000 1.315 188 R CA -0.732 55.414 56.100 0.077 0.000 1.039 188 R CB 0.819 31.152 30.300 0.055 0.000 1.315 188 R HN -0.197 nan 8.270 nan 0.000 0.492 189 Q N 1.162 120.979 119.800 0.027 0.000 2.206 189 Q HA 0.122 4.462 4.340 0.000 0.000 0.265 189 Q C -0.512 175.496 176.000 0.013 0.000 0.866 189 Q CA 0.031 55.843 55.803 0.016 0.000 1.073 189 Q CB 1.126 29.875 28.738 0.019 0.000 1.165 189 Q HN 0.754 nan 8.270 nan 0.000 0.465 190 T N -2.825 111.737 114.554 0.013 0.000 2.849 190 T HA 0.615 4.965 4.350 0.000 0.000 0.284 190 T C 0.482 175.190 174.700 0.013 0.000 1.004 190 T CA -0.557 61.550 62.100 0.011 0.000 1.021 190 T CB 1.483 70.357 68.868 0.010 0.000 1.013 190 T HN 0.205 nan 8.240 nan 0.000 0.527 191 A N 1.642 124.471 122.820 0.014 0.000 2.548 191 A HA 0.404 4.724 4.320 0.000 0.000 0.247 191 A C 0.301 177.903 177.584 0.029 0.000 1.067 191 A CA -0.115 51.933 52.037 0.018 0.000 0.757 191 A CB -0.409 18.601 19.000 0.015 0.000 0.996 191 A HN 0.814 nan 8.150 nan 0.000 0.504 192 Q N 0.204 120.029 119.800 0.041 0.000 2.295 192 Q HA 0.567 4.907 4.340 0.000 0.000 0.268 192 Q C -1.014 175.043 176.000 0.095 0.000 1.010 192 Q CA -0.482 55.370 55.803 0.082 0.000 0.856 192 Q CB 2.419 31.224 28.738 0.112 0.000 1.349 192 Q HN 1.025 nan 8.270 nan 0.000 0.412 193 A N 1.176 124.078 122.820 0.136 0.000 2.380 193 A HA 0.954 5.274 4.320 0.000 0.000 0.315 193 A C -1.070 176.671 177.584 0.261 0.000 1.101 193 A CA -0.352 51.765 52.037 0.134 0.000 0.771 193 A CB 1.539 20.587 19.000 0.080 0.000 1.287 193 A HN 0.709 nan 8.150 nan 0.000 0.436 194 A N 0.691 123.661 122.820 0.250 0.000 2.269 194 A HA 0.766 5.086 4.320 0.000 0.000 0.319 194 A C 0.887 178.592 177.584 0.202 0.000 1.110 194 A CA 0.043 52.308 52.037 0.380 0.000 0.847 194 A CB 0.228 19.425 19.000 0.328 0.000 1.161 194 A HN 1.892 nan 8.150 nan 0.000 0.497 195 G N -0.399 108.513 108.800 0.186 0.000 2.518 195 G HA2 0.390 4.350 3.960 0.000 0.000 0.284 195 G HA3 0.390 4.350 3.960 0.000 0.000 0.284 195 G C 0.196 175.147 174.900 0.085 0.000 1.362 195 G CA 0.233 45.398 45.100 0.108 0.000 1.065 195 G HN 0.772 nan 8.290 nan 0.000 0.561 196 T N 0.388 114.977 114.554 0.058 0.000 2.901 196 T HA 0.172 4.523 4.350 0.000 0.000 0.301 196 T C 0.123 174.843 174.700 0.033 0.000 1.012 196 T CA 0.102 62.226 62.100 0.040 0.000 1.135 196 T CB 1.065 69.951 68.868 0.030 0.000 0.936 196 T HN 0.466 nan 8.240 nan 0.000 0.539 197 D N 3.445 123.856 120.400 0.019 0.000 2.348 197 D HA 0.141 4.781 4.640 0.000 0.000 0.259 197 D C 0.314 176.605 176.300 -0.013 0.000 1.296 197 D CA -0.133 53.867 54.000 0.000 0.000 0.931 197 D CB 0.059 40.852 40.800 -0.011 0.000 1.067 197 D HN 0.572 nan 8.370 nan 0.000 0.503 198 T N 0.151 114.691 114.554 -0.023 0.000 2.932 198 T HA 0.548 4.899 4.350 0.000 0.000 0.289 198 T C 0.338 174.973 174.700 -0.109 0.000 1.039 198 T CA -0.896 61.182 62.100 -0.038 0.000 1.024 198 T CB 1.405 70.271 68.868 -0.003 0.000 1.090 198 T HN 0.117 nan 8.240 nan 0.000 0.496 199 T N 1.951 116.384 114.554 -0.203 0.000 2.913 199 T HA 0.373 4.723 4.350 0.000 0.000 0.297 199 T C 0.447 174.973 174.700 -0.290 0.000 1.029 199 T CA -0.439 61.429 62.100 -0.386 0.000 1.104 199 T CB 0.064 68.367 68.868 -0.941 0.000 0.964 199 T HN 0.539 nan 8.240 nan 0.000 0.532 200 I N 3.474 123.900 120.570 -0.239 0.000 2.260 200 I HA 0.076 4.247 4.170 0.000 0.000 0.297 200 I C 1.689 177.754 176.117 -0.086 0.000 1.143 200 I CA -0.287 60.937 61.300 -0.126 0.000 1.271 200 I CB 0.034 37.969 38.000 -0.109 0.000 1.461 200 I HN 0.732 nan 8.210 nan 0.000 0.530 201 T N 4.386 118.948 114.554 0.014 0.000 2.699 201 T HA -0.231 4.119 4.350 0.000 0.000 0.268 201 T C 1.858 176.658 174.700 0.166 0.000 1.036 201 T CA 1.440 63.660 62.100 0.200 0.000 1.147 201 T CB -0.110 68.978 68.868 0.367 0.000 0.862 201 T HN 0.490 nan 8.240 nan 0.000 0.446 202 L N 2.055 123.330 121.223 0.087 0.000 2.012 202 L HA -0.113 4.227 4.340 0.000 0.000 0.210 202 L C 1.908 178.821 176.870 0.072 0.000 1.073 202 L CA 1.811 56.676 54.840 0.041 0.000 0.748 202 L CB -0.948 41.025 42.059 -0.144 0.000 0.891 202 L HN 0.125 nan 8.230 nan 0.000 0.431 203 N N -0.729 117.998 118.700 0.045 0.000 2.142 203 N HA -0.115 4.625 4.740 0.000 0.000 0.186 203 N C 1.914 177.497 175.510 0.122 0.000 1.023 203 N CA 1.573 54.673 53.050 0.083 0.000 0.852 203 N CB -0.537 37.968 38.487 0.031 0.000 0.998 203 N HN 0.277 nan 8.380 nan 0.000 0.424 204 V N 1.709 121.671 119.914 0.081 0.000 2.332 204 V HA -0.193 3.927 4.120 0.000 0.000 0.248 204 V C 2.318 178.523 176.094 0.184 0.000 1.055 204 V CA 1.255 63.629 62.300 0.123 0.000 1.038 204 V CB -0.556 31.358 31.823 0.152 0.000 0.651 204 V HN 0.243 nan 8.190 nan 0.000 0.450 205 L N -0.065 121.254 121.223 0.161 0.000 2.056 205 L HA -0.127 4.213 4.340 0.000 0.000 0.207 205 L C 2.767 179.766 176.870 0.215 0.000 1.078 205 L CA 1.422 56.337 54.840 0.126 0.000 0.749 205 L CB -0.867 41.276 42.059 0.140 0.000 0.901 205 L HN 0.349 nan 8.230 nan 0.000 0.433 206 A N -0.381 122.589 122.820 0.250 0.000 1.892 206 A HA -0.295 4.025 4.320 0.000 0.000 0.218 206 A C 2.015 179.721 177.584 0.202 0.000 1.188 206 A CA 1.907 54.100 52.037 0.259 0.000 0.631 206 A CB -1.187 17.947 19.000 0.224 0.000 0.822 206 A HN 0.601 nan 8.150 nan 0.000 0.447 207 W N 0.585 121.855 121.300 -0.050 0.000 2.338 207 W HA -0.144 4.517 4.660 0.000 0.000 0.304 207 W C 1.917 178.279 176.519 -0.261 0.000 1.212 207 W CA 1.840 59.055 57.345 -0.217 0.000 1.264 207 W CB -0.343 29.019 29.460 -0.163 0.000 1.142 207 W HN 0.279 nan 8.180 nan 0.000 0.512 208 L N -1.204 119.954 121.223 -0.109 0.000 2.093 208 L HA -0.259 4.081 4.340 0.000 0.000 0.208 208 L C 2.275 179.011 176.870 -0.224 0.000 1.085 208 L CA 1.209 55.846 54.840 -0.338 0.000 0.755 208 L CB -1.219 40.627 42.059 -0.355 0.000 0.904 208 L HN -0.030 nan 8.230 nan 0.000 0.435 209 Y N 0.294 120.526 120.300 -0.114 0.000 2.114 209 Y HA -0.257 4.293 4.550 0.001 0.000 0.284 209 Y C 2.715 178.502 175.900 -0.188 0.000 1.143 209 Y CA 1.326 59.365 58.100 -0.101 0.000 1.135 209 Y CB -0.821 37.601 38.460 -0.063 0.000 0.980 209 Y HN 0.112 nan 8.280 nan 0.000 0.499 210 A N 0.048 122.785 122.820 -0.138 0.000 1.892 210 A HA -0.238 4.082 4.320 0.000 0.000 0.218 210 A C 2.470 179.780 177.584 -0.457 0.000 1.188 210 A CA 2.289 54.097 52.037 -0.381 0.000 0.631 210 A CB -1.409 17.096 19.000 -0.825 0.000 0.822 210 A HN 0.443 nan 8.150 nan 0.000 0.447 211 A N -0.835 121.646 122.820 -0.565 0.000 1.940 211 A HA -0.030 4.290 4.320 0.000 0.000 0.219 211 A C 2.259 179.726 177.584 -0.195 0.000 1.176 211 A CA 1.847 53.614 52.037 -0.450 0.000 0.631 211 A CB -0.957 17.741 19.000 -0.504 0.000 0.814 211 A HN 0.420 nan 8.150 nan 0.000 0.446 212 V N 0.310 120.152 119.914 -0.121 0.000 2.295 212 V HA -0.271 3.849 4.120 0.000 0.000 0.246 212 V C 2.392 178.435 176.094 -0.086 0.000 1.049 212 V CA 2.119 64.357 62.300 -0.104 0.000 1.024 212 V CB -0.588 31.193 31.823 -0.070 0.000 0.648 212 V HN 0.610 nan 8.190 nan 0.000 0.447 213 I N 0.179 120.706 120.570 -0.071 0.000 2.454 213 I HA -0.186 3.984 4.170 0.000 0.000 0.254 213 I C 1.667 177.750 176.117 -0.057 0.000 1.156 213 I CA 1.204 62.474 61.300 -0.049 0.000 1.433 213 I CB -0.441 37.538 38.000 -0.035 0.000 1.082 213 I HN 0.325 nan 8.210 nan 0.000 0.432 214 N N 1.094 119.736 118.700 -0.096 0.000 2.362 214 N HA 0.032 4.772 4.740 0.000 0.000 0.211 214 N C 1.373 176.847 175.510 -0.060 0.000 1.170 214 N CA 0.866 53.871 53.050 -0.075 0.000 0.828 214 N CB 0.638 39.054 38.487 -0.118 0.000 1.034 214 N HN 0.518 nan 8.380 nan 0.000 0.475 215 G N 0.522 109.285 108.800 -0.062 0.000 2.245 215 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 215 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 215 G C 0.017 174.882 174.900 -0.058 0.000 0.985 215 G CA 0.178 45.246 45.100 -0.053 0.000 0.625 215 G HN 0.341 nan 8.290 nan 0.000 0.536 216 D N -0.334 120.029 120.400 -0.062 0.000 2.382 216 D HA 0.564 5.204 4.640 0.000 0.000 0.245 216 D C 1.329 177.516 176.300 -0.188 0.000 1.120 216 D CA 0.255 54.240 54.000 -0.024 0.000 0.890 216 D CB 1.004 41.828 40.800 0.039 0.000 1.201 216 D HN 0.454 nan 8.370 nan 0.000 0.433 217 R N 2.329 122.659 120.500 -0.283 0.000 2.371 217 R HA -0.015 4.325 4.340 0.000 0.000 0.261 217 R C 1.418 177.313 176.300 -0.676 0.000 0.768 217 R CA -0.263 55.470 56.100 -0.611 0.000 0.992 217 R CB -0.246 29.866 30.300 -0.314 0.000 1.687 217 R HN 0.639 nan 8.270 nan 0.000 0.463 218 W N 1.676 122.737 121.300 -0.397 0.000 2.341 218 W HA -0.184 4.476 4.660 0.001 0.000 0.283 218 W C 0.577 176.973 176.519 -0.205 0.000 1.215 218 W CA 0.812 58.024 57.345 -0.221 0.000 1.211 218 W CB -0.868 28.556 29.460 -0.061 0.000 1.131 218 W HN 0.140 nan 8.180 nan 0.000 0.552 219 F N 0.256 119.633 119.950 -0.956 0.000 2.789 219 F HA 0.386 4.914 4.527 0.000 0.000 0.300 219 F C 1.126 176.677 175.800 -0.416 0.000 1.132 219 F CA -0.864 56.581 58.000 -0.925 0.000 1.404 219 F CB -1.410 36.805 39.000 -1.308 0.000 1.114 219 F HN -0.341 nan 8.300 nan 0.000 0.584 220 L N 2.478 123.299 121.223 -0.671 0.000 2.473 220 L HA 0.150 4.491 4.340 0.000 0.000 0.268 220 L C -0.332 176.466 176.870 -0.120 0.000 1.215 220 L CA -0.239 54.396 54.840 -0.341 0.000 0.823 220 L CB 0.367 42.183 42.059 -0.406 0.000 1.099 220 L HN 0.397 nan 8.230 nan 0.000 0.483 221 N N -0.464 118.227 118.700 -0.015 0.000 2.610 221 N HA 0.269 5.010 4.740 0.000 0.000 0.264 221 N C -0.316 175.268 175.510 0.124 0.000 1.348 221 N CA -1.197 51.933 53.050 0.132 0.000 0.819 221 N CB 0.935 39.594 38.487 0.287 0.000 1.521 221 N HN 0.486 nan 8.380 nan 0.000 0.497 222 R N -0.553 119.984 120.500 0.062 0.000 2.319 222 R HA 0.263 4.604 4.340 0.000 0.000 0.204 222 R C -0.668 175.503 176.300 -0.215 0.000 0.954 222 R CA -0.019 55.999 56.100 -0.136 0.000 1.066 222 R CB -0.541 29.610 30.300 -0.248 0.000 0.991 222 R HN 0.314 nan 8.270 nan 0.000 0.486 223 F N 0.403 120.336 119.950 -0.029 0.000 2.380 223 F HA 0.383 4.910 4.527 0.000 0.000 0.325 223 F C 0.873 176.659 175.800 -0.023 0.000 1.136 223 F CA -0.397 57.592 58.000 -0.019 0.000 1.171 223 F CB 1.339 40.332 39.000 -0.012 0.000 1.230 223 F HN -0.212 nan 8.300 nan 0.000 0.554 224 T N -0.037 114.617 114.554 0.167 0.000 2.906 224 T HA 0.588 4.938 4.350 0.000 0.000 0.295 224 T C -0.862 173.899 174.700 0.101 0.000 1.075 224 T CA -0.361 61.792 62.100 0.089 0.000 1.005 224 T CB 1.707 70.598 68.868 0.039 0.000 1.136 224 T HN 0.759 nan 8.240 nan 0.000 0.498 225 T N 0.695 115.290 114.554 0.069 0.000 2.841 225 T HA 0.690 5.041 4.350 0.000 0.000 0.296 225 T C -0.350 174.393 174.700 0.072 0.000 1.166 225 T CA -0.377 61.773 62.100 0.084 0.000 1.007 225 T CB 1.428 70.363 68.868 0.111 0.000 1.253 225 T HN 0.896 nan 8.240 nan 0.000 0.511 226 T N 1.294 115.900 114.554 0.087 0.000 2.899 226 T HA 0.385 4.735 4.350 0.000 0.000 0.284 226 T C 1.362 176.138 174.700 0.126 0.000 1.004 226 T CA -0.685 61.465 62.100 0.083 0.000 1.043 226 T CB 0.848 69.758 68.868 0.071 0.000 1.013 226 T HN 0.394 nan 8.240 nan 0.000 0.518 227 L N 1.532 122.822 121.223 0.111 0.000 2.083 227 L HA 0.004 4.345 4.340 0.000 0.000 0.209 227 L C 2.155 179.138 176.870 0.189 0.000 1.083 227 L CA 1.729 56.665 54.840 0.161 0.000 0.752 227 L CB -1.213 40.912 42.059 0.109 0.000 0.899 227 L HN 0.672 nan 8.230 nan 0.000 0.433 228 N N -0.143 118.627 118.700 0.117 0.000 2.080 228 N HA -0.206 4.535 4.740 0.000 0.000 0.189 228 N C 1.629 177.186 175.510 0.079 0.000 1.036 228 N CA 1.620 54.721 53.050 0.085 0.000 0.846 228 N CB -0.548 37.973 38.487 0.055 0.000 1.015 228 N HN 0.433 nan 8.380 nan 0.000 0.423 229 D N -0.018 120.435 120.400 0.088 0.000 2.123 229 D HA -0.164 4.476 4.640 0.000 0.000 0.196 229 D C 1.823 178.164 176.300 0.069 0.000 0.992 229 D CA 0.739 54.781 54.000 0.069 0.000 0.833 229 D CB -0.236 40.609 40.800 0.075 0.000 0.954 229 D HN 0.202 nan 8.370 nan 0.000 0.455 230 F N 0.915 120.871 119.950 0.011 0.000 2.134 230 F HA -0.143 4.384 4.527 0.000 0.000 0.299 230 F C 1.902 177.710 175.800 0.013 0.000 1.097 230 F CA 1.338 59.340 58.000 0.002 0.000 1.264 230 F CB -0.509 38.496 39.000 0.008 0.000 1.001 230 F HN -0.083 nan 8.300 nan 0.000 0.479 231 N N 0.898 119.529 118.700 -0.116 0.000 2.166 231 N HA -0.143 4.597 4.740 0.000 0.000 0.186 231 N C 1.934 177.342 175.510 -0.171 0.000 1.019 231 N CA 1.710 54.653 53.050 -0.178 0.000 0.856 231 N CB -0.632 37.877 38.487 0.036 0.000 0.993 231 N HN 0.363 nan 8.380 nan 0.000 0.426 232 L N -0.124 121.043 121.223 -0.092 0.000 2.042 232 L HA -0.133 4.207 4.340 0.000 0.000 0.210 232 L C 2.189 179.007 176.870 -0.087 0.000 1.076 232 L CA 0.786 55.589 54.840 -0.063 0.000 0.749 232 L CB -0.532 41.511 42.059 -0.027 0.000 0.893 232 L HN -0.019 nan 8.230 nan 0.000 0.432 233 V N -0.120 119.712 119.914 -0.137 0.000 2.283 233 V HA -0.234 3.886 4.120 0.000 0.000 0.243 233 V C 2.793 178.822 176.094 -0.109 0.000 1.039 233 V CA 1.657 63.898 62.300 -0.098 0.000 1.016 233 V CB -0.878 30.863 31.823 -0.136 0.000 0.650 233 V HN 0.458 nan 8.190 nan 0.000 0.449 234 A N -0.166 122.421 122.820 -0.389 0.000 1.903 234 A HA -0.335 3.985 4.320 0.000 0.000 0.219 234 A C 2.229 179.779 177.584 -0.055 0.000 1.191 234 A CA 2.705 54.522 52.037 -0.367 0.000 0.638 234 A CB -0.614 18.038 19.000 -0.580 0.000 0.823 234 A HN 0.531 nan 8.150 nan 0.000 0.451 235 M N -1.046 118.522 119.600 -0.053 0.000 2.213 235 M HA -0.158 4.322 4.480 0.000 0.000 0.263 235 M C 1.991 178.294 176.300 0.005 0.000 1.062 235 M CA 1.584 56.888 55.300 0.007 0.000 1.105 235 M CB -0.371 32.221 32.600 -0.014 0.000 1.385 235 M HN 0.350 nan 8.290 nan 0.000 0.417 236 K N -0.370 120.017 120.400 -0.021 0.000 2.209 236 K HA -0.143 4.177 4.320 0.000 0.000 0.204 236 K C 0.917 177.357 176.600 -0.266 0.000 1.048 236 K CA 1.205 57.404 56.287 -0.148 0.000 0.940 236 K CB -0.008 32.364 32.500 -0.214 0.000 0.729 236 K HN 0.365 nan 8.250 nan 0.000 0.451 237 Y N -0.066 120.204 120.300 -0.050 0.000 2.485 237 Y HA 0.116 4.666 4.550 0.000 0.000 0.260 237 Y C 0.181 176.164 175.900 0.138 0.000 1.173 237 Y CA -0.408 57.693 58.100 0.002 0.000 1.252 237 Y CB 0.231 38.626 38.460 -0.108 0.000 1.123 237 Y HN 0.079 nan 8.280 nan 0.000 0.524 238 N N -1.304 117.523 118.700 0.210 0.000 2.869 238 N HA -0.230 4.510 4.740 0.000 0.000 0.249 238 N C -1.347 174.316 175.510 0.254 0.000 1.104 238 N CA 0.294 53.455 53.050 0.184 0.000 0.760 238 N CB -1.729 36.831 38.487 0.123 0.000 1.108 238 N HN 0.210 nan 8.380 nan 0.000 0.555 239 Y N 0.900 121.220 120.300 0.033 0.000 2.352 239 Y HA 0.396 4.946 4.550 0.000 0.000 0.326 239 Y C 1.095 177.007 175.900 0.020 0.000 1.166 239 Y CA -0.626 57.488 58.100 0.024 0.000 1.182 239 Y CB 0.742 39.209 38.460 0.012 0.000 1.216 239 Y HN -0.037 nan 8.280 nan 0.000 0.474 240 E N 3.841 124.132 120.200 0.152 0.000 2.398 240 E HA 0.156 4.506 4.350 0.000 0.000 0.263 240 E C -2.400 174.297 176.600 0.163 0.000 1.046 240 E CA -1.768 54.708 56.400 0.127 0.000 0.908 240 E CB 0.383 30.148 29.700 0.109 0.000 0.963 240 E HN 0.321 nan 8.360 nan 0.000 0.431 241 P HA 0.070 nan 4.420 nan 0.000 0.275 241 P C -0.454 176.959 177.300 0.189 0.000 1.228 241 P CA -0.465 62.704 63.100 0.115 0.000 0.786 241 P CB 0.453 32.192 31.700 0.064 0.000 0.927 242 L N 3.981 125.358 121.223 0.258 0.000 2.283 242 L HA 0.269 4.610 4.340 0.000 0.000 0.287 242 L C 0.467 177.397 176.870 0.101 0.000 1.073 242 L CA 0.355 55.370 54.840 0.293 0.000 0.822 242 L CB -0.305 41.988 42.059 0.390 0.000 1.186 242 L HN 0.427 nan 8.230 nan 0.000 0.436 243 T N 0.742 115.201 114.554 -0.158 0.000 2.816 243 T HA 0.161 4.511 4.350 0.000 0.000 0.282 243 T C 0.864 175.502 174.700 -0.103 0.000 0.993 243 T CA -0.363 61.604 62.100 -0.222 0.000 0.994 243 T CB 0.890 69.493 68.868 -0.441 0.000 1.025 243 T HN 0.573 nan 8.240 nan 0.000 0.529 244 Q N 1.120 120.890 119.800 -0.051 0.000 2.077 244 Q HA -0.207 4.134 4.340 0.000 0.000 0.206 244 Q C 1.810 177.828 176.000 0.030 0.000 0.989 244 Q CA 2.655 58.461 55.803 0.005 0.000 0.853 244 Q CB -0.792 27.949 28.738 0.005 0.000 0.907 244 Q HN 0.897 nan 8.270 nan 0.000 0.418 245 D N -1.191 119.216 120.400 0.011 0.000 2.190 245 D HA -0.230 4.410 4.640 0.000 0.000 0.200 245 D C 1.404 177.819 176.300 0.191 0.000 0.992 245 D CA 1.729 55.777 54.000 0.080 0.000 0.854 245 D CB -0.823 40.026 40.800 0.081 0.000 0.936 245 D HN 0.424 nan 8.370 nan 0.000 0.462 246 H N 0.164 119.266 119.070 0.054 0.000 2.353 246 H HA -0.033 4.523 4.556 0.001 0.000 0.300 246 H C 2.373 177.735 175.328 0.057 0.000 1.090 246 H CA 1.414 57.500 56.048 0.062 0.000 1.327 246 H CB -0.753 29.057 29.762 0.081 0.000 1.383 246 H HN 0.261 nan 8.280 nan 0.000 0.508 247 V N 0.470 120.492 119.914 0.181 0.000 2.626 247 V HA -0.136 3.984 4.120 0.000 0.000 0.252 247 V C 1.580 177.718 176.094 0.074 0.000 1.067 247 V CA 1.978 64.342 62.300 0.107 0.000 1.081 247 V CB -0.071 31.797 31.823 0.075 0.000 0.686 247 V HN 0.155 nan 8.190 nan 0.000 0.468 248 D N 0.837 121.282 120.400 0.076 0.000 2.097 248 D HA -0.071 4.569 4.640 0.000 0.000 0.197 248 D C 2.080 178.408 176.300 0.046 0.000 0.984 248 D CA 2.081 56.112 54.000 0.052 0.000 0.826 248 D CB -0.280 40.551 40.800 0.052 0.000 0.973 248 D HN 0.547 nan 8.370 nan 0.000 0.460 249 I N 0.671 121.282 120.570 0.068 0.000 2.399 249 I HA -0.223 3.948 4.170 0.000 0.000 0.254 249 I C 1.921 178.054 176.117 0.027 0.000 1.146 249 I CA 0.649 61.981 61.300 0.054 0.000 1.412 249 I CB -0.109 37.930 38.000 0.064 0.000 1.076 249 I HN -0.033 nan 8.210 nan 0.000 0.432 250 L N 0.508 121.744 121.223 0.023 0.000 2.627 250 L HA 0.077 4.418 4.340 0.000 0.000 0.233 250 L C 2.294 179.098 176.870 -0.110 0.000 1.144 250 L CA 0.004 54.821 54.840 -0.039 0.000 0.892 250 L CB -0.645 41.434 42.059 0.034 0.000 1.039 250 L HN 0.249 nan 8.230 nan 0.000 0.442 251 G N 1.657 110.426 108.800 -0.051 0.000 2.739 251 G HA2 -0.245 3.716 3.960 0.000 0.000 0.216 251 G HA3 -0.245 3.716 3.960 0.000 0.000 0.216 251 G C -0.694 174.148 174.900 -0.097 0.000 1.298 251 G CA 0.794 45.862 45.100 -0.054 0.000 0.804 251 G HN 0.264 nan 8.290 nan 0.000 0.623 252 P HA -0.155 nan 4.420 nan 0.000 0.216 252 P C 2.152 179.360 177.300 -0.154 0.000 1.167 252 P CA 1.163 64.216 63.100 -0.078 0.000 0.914 252 P CB -0.265 31.416 31.700 -0.033 0.000 0.793 253 L N -1.362 119.708 121.223 -0.255 0.000 2.189 253 L HA -0.199 4.141 4.340 0.000 0.000 0.214 253 L C 2.500 178.997 176.870 -0.623 0.000 1.097 253 L CA 1.574 56.141 54.840 -0.455 0.000 0.764 253 L CB -0.821 40.844 42.059 -0.657 0.000 0.900 253 L HN 0.092 nan 8.230 nan 0.000 0.436 254 S N -1.007 114.392 115.700 -0.503 0.000 2.461 254 S HA 0.008 4.478 4.470 0.000 0.000 0.228 254 S C 2.023 176.566 174.600 -0.096 0.000 1.005 254 S CA 0.800 58.842 58.200 -0.264 0.000 0.942 254 S CB 0.113 63.238 63.200 -0.125 0.000 0.776 254 S HN 0.442 nan 8.310 nan 0.000 0.514 255 A N 1.285 124.046 122.820 -0.099 0.000 1.841 255 A HA 0.011 4.331 4.320 0.000 0.000 0.214 255 A C 1.453 179.017 177.584 -0.034 0.000 1.195 255 A CA 0.810 52.819 52.037 -0.048 0.000 0.611 255 A CB -0.647 18.328 19.000 -0.041 0.000 0.835 255 A HN 0.612 nan 8.150 nan 0.000 0.443 256 Q N -1.814 117.958 119.800 -0.046 0.000 2.697 256 Q HA 0.264 4.604 4.340 0.000 0.000 0.196 256 Q C 1.357 177.358 176.000 0.002 0.000 1.121 256 Q CA 1.066 56.855 55.803 -0.022 0.000 1.151 256 Q CB 0.035 28.758 28.738 -0.025 0.000 1.250 256 Q HN 0.882 nan 8.270 nan 0.000 0.658 257 T N -4.301 110.265 114.554 0.021 0.000 10.123 257 T HA -0.314 4.037 4.350 0.000 0.000 0.405 257 T C 1.072 175.798 174.700 0.044 0.000 1.550 257 T CA 1.806 63.936 62.100 0.050 0.000 2.509 257 T CB -2.223 66.734 68.868 0.149 0.000 2.883 257 T HN 1.591 nan 8.240 nan 0.000 1.132 258 G N 1.567 110.388 108.800 0.034 0.000 2.321 258 G HA2 -0.222 3.738 3.960 0.000 0.000 0.287 258 G HA3 -0.222 3.738 3.960 0.000 0.000 0.287 258 G C 0.014 174.939 174.900 0.043 0.000 1.018 258 G CA 0.561 45.676 45.100 0.025 0.000 0.855 258 G HN 1.119 nan 8.290 nan 0.000 0.507 259 I N 0.716 121.347 120.570 0.102 0.000 2.362 259 I HA 0.549 4.719 4.170 0.000 0.000 0.289 259 I C 0.882 177.094 176.117 0.158 0.000 0.994 259 I CA -0.780 60.590 61.300 0.117 0.000 1.158 259 I CB 1.693 39.771 38.000 0.130 0.000 1.315 259 I HN 0.266 nan 8.210 nan 0.000 0.451 260 A N 5.527 128.396 122.820 0.082 0.000 2.445 260 A HA 0.232 4.552 4.320 0.000 0.000 0.242 260 A C 1.279 178.926 177.584 0.105 0.000 1.075 260 A CA -0.292 51.790 52.037 0.074 0.000 0.777 260 A CB 0.582 19.601 19.000 0.031 0.000 1.013 260 A HN 0.647 nan 8.150 nan 0.000 0.493 261 V N 2.627 122.609 119.914 0.112 0.000 2.252 261 V HA -0.290 3.831 4.120 0.000 0.000 0.249 261 V C 2.396 178.476 176.094 -0.023 0.000 1.056 261 V CA 2.455 64.819 62.300 0.107 0.000 1.022 261 V CB -0.953 30.910 31.823 0.067 0.000 0.641 261 V HN 0.810 nan 8.190 nan 0.000 0.445 262 L N -0.426 120.776 121.223 -0.034 0.000 2.353 262 L HA -0.189 4.151 4.340 0.000 0.000 0.220 262 L C 2.054 178.886 176.870 -0.065 0.000 1.133 262 L CA 1.294 56.091 54.840 -0.072 0.000 0.798 262 L CB -0.650 41.395 42.059 -0.022 0.000 0.922 262 L HN 0.401 nan 8.230 nan 0.000 0.445 263 D N -0.268 120.108 120.400 -0.039 0.000 2.085 263 D HA -0.205 4.435 4.640 0.000 0.000 0.199 263 D C 2.060 178.310 176.300 -0.084 0.000 0.981 263 D CA 1.036 55.015 54.000 -0.036 0.000 0.834 263 D CB -0.005 40.780 40.800 -0.025 0.000 0.992 263 D HN 0.041 nan 8.370 nan 0.000 0.457 264 M N 0.152 119.666 119.600 -0.142 0.000 2.144 264 M HA -0.160 4.320 4.480 0.000 0.000 0.260 264 M C 1.843 178.010 176.300 -0.221 0.000 1.067 264 M CA 1.333 56.489 55.300 -0.240 0.000 1.095 264 M CB -0.452 31.864 32.600 -0.473 0.000 1.365 264 M HN 0.165 nan 8.290 nan 0.000 0.406 265 C N -0.321 118.803 119.300 -0.293 0.000 2.413 265 C HA -0.131 4.329 4.460 0.000 0.000 0.276 265 C C 2.862 177.748 174.990 -0.174 0.000 1.248 265 C CA 1.061 59.767 59.018 -0.519 0.000 1.742 265 C CB -1.786 25.437 27.740 -0.862 0.000 2.017 265 C HN 0.721 nan 8.230 nan 0.000 0.481 266 A N 0.130 122.904 122.820 -0.077 0.000 1.969 266 A HA 0.107 4.427 4.320 0.000 0.000 0.218 266 A C 2.326 179.904 177.584 -0.010 0.000 1.169 266 A CA 1.931 53.976 52.037 0.014 0.000 0.635 266 A CB -0.713 18.326 19.000 0.065 0.000 0.810 266 A HN 0.577 nan 8.150 nan 0.000 0.445 267 A N -0.331 122.471 122.820 -0.030 0.000 1.873 267 A HA -0.032 4.288 4.320 0.000 0.000 0.215 267 A C 2.200 179.752 177.584 -0.053 0.000 1.186 267 A CA 1.422 53.447 52.037 -0.020 0.000 0.616 267 A CB -0.596 18.419 19.000 0.024 0.000 0.823 267 A HN 0.497 nan 8.150 nan 0.000 0.442 268 L N -0.471 120.716 121.223 -0.060 0.000 2.046 268 L HA -0.194 4.146 4.340 0.000 0.000 0.208 268 L C 2.653 179.479 176.870 -0.073 0.000 1.077 268 L CA 2.172 56.975 54.840 -0.061 0.000 0.747 268 L CB -0.363 41.721 42.059 0.042 0.000 0.896 268 L HN 0.532 nan 8.230 nan 0.000 0.432 269 K N 0.103 120.520 120.400 0.029 0.000 2.074 269 K HA -0.303 4.018 4.320 0.000 0.000 0.209 269 K C 1.919 178.424 176.600 -0.158 0.000 1.048 269 K CA 2.099 58.356 56.287 -0.051 0.000 0.926 269 K CB -0.137 32.402 32.500 0.065 0.000 0.713 269 K HN 0.388 nan 8.250 nan 0.000 0.444 270 E N 0.479 120.605 120.200 -0.124 0.000 2.077 270 E HA -0.163 4.187 4.350 0.000 0.000 0.193 270 E C 2.189 178.709 176.600 -0.133 0.000 0.989 270 E CA 0.964 57.282 56.400 -0.137 0.000 0.800 270 E CB -0.015 29.611 29.700 -0.125 0.000 0.746 270 E HN 0.331 nan 8.360 nan 0.000 0.452 271 L N 0.616 121.757 121.223 -0.137 0.000 2.079 271 L HA -0.223 4.118 4.340 0.000 0.000 0.210 271 L C 2.505 179.254 176.870 -0.201 0.000 1.081 271 L CA 0.832 55.597 54.840 -0.126 0.000 0.752 271 L CB -0.363 41.605 42.059 -0.150 0.000 0.896 271 L HN 0.274 nan 8.230 nan 0.000 0.433 272 L N -0.893 120.109 121.223 -0.368 0.000 2.027 272 L HA -0.216 4.125 4.340 0.000 0.000 0.206 272 L C 2.653 179.115 176.870 -0.681 0.000 1.074 272 L CA 1.368 55.783 54.840 -0.708 0.000 0.745 272 L CB -0.484 40.901 42.059 -1.123 0.000 0.898 272 L HN 0.339 nan 8.230 nan 0.000 0.433 273 Q N -0.457 119.090 119.800 -0.420 0.000 2.172 273 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 273 Q C 1.666 177.641 176.000 -0.041 0.000 0.964 273 Q CA 1.022 56.741 55.803 -0.140 0.000 0.855 273 Q CB 0.085 28.776 28.738 -0.079 0.000 0.918 273 Q HN 0.578 nan 8.270 nan 0.000 0.444 274 N N -0.804 117.861 118.700 -0.059 0.000 2.508 274 N HA 0.135 4.875 4.740 0.000 0.000 0.186 274 N C 0.789 176.315 175.510 0.026 0.000 1.034 274 N CA 1.207 54.256 53.050 -0.001 0.000 0.885 274 N CB 1.044 39.536 38.487 0.009 0.000 1.135 274 N HN 0.212 nan 8.380 nan 0.000 0.435 275 G N 0.641 109.455 108.800 0.022 0.000 2.462 275 G HA2 -0.144 3.816 3.960 0.000 0.000 0.685 275 G HA3 -0.144 3.816 3.960 0.000 0.000 0.685 275 G C 0.108 175.097 174.900 0.148 0.000 1.295 275 G CA -0.172 44.965 45.100 0.062 0.000 0.941 275 G HN 0.044 nan 8.290 nan 0.000 0.554 276 M N 0.222 119.928 119.600 0.176 0.000 2.492 276 M HA 0.161 4.641 4.480 0.000 0.000 0.255 276 M C 0.887 177.263 176.300 0.127 0.000 1.139 276 M CA 0.089 55.567 55.300 0.296 0.000 1.096 276 M CB -0.126 32.652 32.600 0.297 0.000 1.360 276 M HN 0.604 nan 8.290 nan 0.000 0.480 277 N N 2.196 120.942 118.700 0.077 0.000 2.629 277 N HA -0.185 4.556 4.740 0.000 0.000 0.278 277 N C 0.881 176.379 175.510 -0.021 0.000 1.102 277 N CA 0.995 54.059 53.050 0.023 0.000 0.759 277 N CB -1.152 37.344 38.487 0.015 0.000 0.911 277 N HN 0.769 nan 8.380 nan 0.000 0.553 278 G N -0.116 108.682 108.800 -0.005 0.000 2.480 278 G HA2 -0.426 3.534 3.960 0.000 0.000 0.246 278 G HA3 -0.426 3.534 3.960 0.000 0.000 0.246 278 G C 0.443 175.309 174.900 -0.057 0.000 1.073 278 G CA 0.975 46.059 45.100 -0.026 0.000 0.643 278 G HN 0.633 nan 8.290 nan 0.000 0.525 279 R N 1.470 121.890 120.500 -0.133 0.000 2.694 279 R HA 0.506 4.846 4.340 0.000 0.000 0.268 279 R C 0.832 177.105 176.300 -0.046 0.000 1.061 279 R CA 0.861 56.807 56.100 -0.256 0.000 1.133 279 R CB 0.428 30.279 30.300 -0.749 0.000 1.020 279 R HN 0.490 nan 8.270 nan 0.000 0.475 280 T N -1.237 113.311 114.554 -0.011 0.000 2.912 280 T HA 0.621 4.971 4.350 0.000 0.000 0.288 280 T C 0.018 174.935 174.700 0.363 0.000 1.030 280 T CA -0.870 61.338 62.100 0.179 0.000 1.020 280 T CB 1.102 70.042 68.868 0.119 0.000 1.056 280 T HN 0.325 nan 8.240 nan 0.000 0.480 281 I N 3.013 123.793 120.570 0.350 0.000 2.389 281 I HA 0.329 4.499 4.170 0.000 0.000 0.288 281 I C -0.060 176.029 176.117 -0.047 0.000 0.999 281 I CA -0.943 60.472 61.300 0.193 0.000 1.129 281 I CB 1.678 39.644 38.000 -0.057 0.000 1.288 281 I HN 0.707 nan 8.210 nan 0.000 0.444 282 L N 6.527 127.677 121.223 -0.121 0.000 4.179 282 L HA -0.299 4.042 4.340 0.000 0.000 0.418 282 L C 0.966 177.879 176.870 0.071 0.000 1.168 282 L CA 1.783 56.522 54.840 -0.168 0.000 0.972 282 L CB -1.402 40.280 42.059 -0.629 0.000 2.005 282 L HN 1.093 nan 8.230 nan 0.000 0.935 283 G N -3.005 105.870 108.800 0.125 0.000 2.349 283 G HA2 -0.253 3.707 3.960 0.000 0.000 0.213 283 G HA3 -0.253 3.707 3.960 0.000 0.000 0.213 283 G C 0.387 175.398 174.900 0.185 0.000 1.044 283 G CA 0.643 45.833 45.100 0.150 0.000 0.633 283 G HN 0.984 nan 8.290 nan 0.000 0.506 284 S N 0.207 116.078 115.700 0.285 0.000 2.645 284 S HA 0.564 5.034 4.470 0.000 0.000 0.266 284 S C 1.759 176.485 174.600 0.210 0.000 1.258 284 S CA 1.209 59.548 58.200 0.230 0.000 0.990 284 S CB 1.244 64.579 63.200 0.226 0.000 0.967 284 S HN 1.247 nan 8.310 nan 0.000 0.556 285 T N -0.294 114.343 114.554 0.137 0.000 3.069 285 T HA 0.322 4.672 4.350 0.000 0.000 0.252 285 T C 0.292 175.062 174.700 0.116 0.000 1.053 285 T CA -0.111 62.061 62.100 0.119 0.000 0.964 285 T CB -0.774 68.136 68.868 0.070 0.000 1.005 285 T HN 0.561 nan 8.240 nan 0.000 0.532 286 I N -1.385 119.240 120.570 0.092 0.000 2.892 286 I HA 0.655 4.825 4.170 0.000 0.000 0.306 286 I C -0.789 175.292 176.117 -0.060 0.000 1.078 286 I CA -1.896 59.422 61.300 0.029 0.000 1.032 286 I CB 1.543 39.528 38.000 -0.025 0.000 1.229 286 I HN -0.147 nan 8.210 nan 0.000 0.435 287 L N 2.227 123.373 121.223 -0.129 0.000 2.380 287 L HA 0.429 4.769 4.340 0.000 0.000 0.273 287 L C 0.171 176.565 176.870 -0.792 0.000 1.138 287 L CA -0.174 54.418 54.840 -0.413 0.000 0.832 287 L CB 0.575 42.593 42.059 -0.070 0.000 1.124 287 L HN 0.646 nan 8.230 nan 0.000 0.454 288 E N 2.334 121.511 120.200 -1.706 0.000 2.200 288 E HA 0.079 4.429 4.350 0.000 0.000 0.283 288 E C -0.332 175.865 176.600 -0.673 0.000 1.015 288 E CA -0.409 55.267 56.400 -1.206 0.000 0.819 288 E CB 0.970 29.690 29.700 -1.632 0.000 1.081 288 E HN 0.535 nan 8.360 nan 0.000 0.397 289 D N 3.038 123.219 120.400 -0.364 0.000 2.535 289 D HA 0.022 4.663 4.640 0.000 0.000 0.229 289 D C -0.133 176.082 176.300 -0.140 0.000 1.238 289 D CA 0.026 53.899 54.000 -0.211 0.000 0.824 289 D CB 0.141 40.796 40.800 -0.242 0.000 1.045 289 D HN 0.527 nan 8.370 nan 0.000 0.500 290 E N -0.248 119.871 120.200 -0.134 0.000 2.501 290 E HA 0.158 4.509 4.350 0.000 0.000 0.200 290 E C -0.615 175.895 176.600 -0.151 0.000 1.016 290 E CA -0.297 56.007 56.400 -0.159 0.000 0.921 290 E CB 0.517 30.077 29.700 -0.234 0.000 1.034 290 E HN 0.176 nan 8.360 nan 0.000 0.468 291 F N 1.729 121.657 119.950 -0.036 0.000 2.427 291 F HA 0.138 4.666 4.527 0.000 0.000 0.346 291 F C 0.989 176.841 175.800 0.087 0.000 1.120 291 F CA -0.693 57.353 58.000 0.077 0.000 1.033 291 F CB 1.395 40.535 39.000 0.233 0.000 1.126 291 F HN -0.201 nan 8.300 nan 0.000 0.462 292 T N 1.386 116.106 114.554 0.277 0.000 2.902 292 T HA 0.331 4.681 4.350 0.000 0.000 0.280 292 T C -2.071 172.784 174.700 0.260 0.000 0.992 292 T CA -2.032 60.200 62.100 0.221 0.000 1.015 292 T CB 1.741 70.729 68.868 0.199 0.000 1.044 292 T HN 0.260 nan 8.240 nan 0.000 0.520 293 P HA -0.044 nan 4.420 nan 0.000 0.217 293 P C 1.074 178.505 177.300 0.220 0.000 1.148 293 P CA 0.666 63.869 63.100 0.173 0.000 0.828 293 P CB -0.101 31.670 31.700 0.118 0.000 0.783 294 F N 0.918 120.925 119.950 0.095 0.000 2.113 294 F HA -0.142 4.385 4.527 0.001 0.000 0.297 294 F C 1.654 177.533 175.800 0.131 0.000 1.103 294 F CA 1.559 59.615 58.000 0.094 0.000 1.248 294 F CB -0.821 38.228 39.000 0.082 0.000 0.999 294 F HN -0.182 nan 8.300 nan 0.000 0.475 295 D N 0.290 120.766 120.400 0.125 0.000 2.133 295 D HA -0.185 4.455 4.640 0.000 0.000 0.195 295 D C 2.563 178.939 176.300 0.126 0.000 0.997 295 D CA 1.760 55.801 54.000 0.067 0.000 0.840 295 D CB -0.798 40.187 40.800 0.308 0.000 0.947 295 D HN 0.241 nan 8.370 nan 0.000 0.452 296 V N 0.655 120.712 119.914 0.238 0.000 2.380 296 V HA -0.233 3.887 4.120 0.000 0.000 0.251 296 V C 2.542 178.685 176.094 0.082 0.000 1.063 296 V CA 1.177 63.603 62.300 0.211 0.000 1.055 296 V CB -0.391 31.515 31.823 0.139 0.000 0.657 296 V HN 0.079 nan 8.190 nan 0.000 0.455 297 V N -0.402 119.497 119.914 -0.024 0.000 2.331 297 V HA -0.137 3.983 4.120 0.000 0.000 0.242 297 V C 2.470 178.464 176.094 -0.166 0.000 1.034 297 V CA 1.854 64.108 62.300 -0.076 0.000 1.027 297 V CB -0.723 31.068 31.823 -0.053 0.000 0.667 297 V HN 0.469 nan 8.190 nan 0.000 0.457 298 R N -0.105 120.162 120.500 -0.388 0.000 2.276 298 R HA -0.261 4.079 4.340 0.000 0.000 0.243 298 R C 2.098 178.286 176.300 -0.187 0.000 1.161 298 R CA 2.153 58.023 56.100 -0.383 0.000 1.007 298 R CB -0.013 29.930 30.300 -0.595 0.000 0.867 298 R HN 0.651 nan 8.270 nan 0.000 0.472 299 Q N -1.830 117.899 119.800 -0.117 0.000 2.422 299 Q HA 0.071 4.411 4.340 0.000 0.000 0.255 299 Q C 0.841 176.823 176.000 -0.029 0.000 0.864 299 Q CA 0.160 55.907 55.803 -0.092 0.000 0.968 299 Q CB 0.594 29.240 28.738 -0.152 0.000 1.130 299 Q HN 0.360 nan 8.270 nan 0.000 0.556 300 C N -0.614 118.703 119.300 0.029 0.000 3.102 300 C HA 0.260 4.720 4.460 0.000 0.000 0.102 300 C C 1.298 176.297 174.990 0.015 0.000 2.375 300 C CA 0.091 59.142 59.018 0.055 0.000 1.250 300 C CB -0.178 27.630 27.740 0.113 0.000 2.109 300 C HN 0.472 nan 8.230 nan 0.000 0.467 301 S N 0.760 116.468 115.700 0.012 0.000 3.507 301 S HA 0.255 4.726 4.470 0.000 0.000 0.139 301 S C 0.051 174.651 174.600 -0.001 0.000 0.333 301 S CA 0.909 59.109 58.200 0.001 0.000 1.411 301 S CB -1.461 61.736 63.200 -0.004 0.000 0.973 301 S HN 1.474 nan 8.310 nan 0.000 0.248 302 G N 0.000 108.801 108.800 0.002 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.101 45.100 0.002 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925