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 1o64_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKLAIPKGRL EEKVMTYLKK TGVIFERESS ILREGKDIVC FMVRPFDVPT DATA SEQUENCE YLVHGVADIG FCGTDVLLEK ETSLIQPFFI PTNISRMVLA GPKGRGIPEG DATA SEQUENCE EKRIATKFPN VTQRYcESKG WHcRIIPLKG SVELAPIAGL SDLIVDITET DATA SEQUENCE GRTLKENNLE ILDEIFVIRT HVVVNPVSYR TKREEVVSFL EKLQEVIEHD DATA SEQUENCE SNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.758 176.870 -0.186 0.000 1.165 2 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 2 L CB 0.000 41.867 42.059 -0.319 0.000 0.961 3 K N 2.835 123.141 120.400 -0.156 0.000 2.274 3 K HA 0.757 5.076 4.320 -0.003 0.000 0.262 3 K C -1.355 175.150 176.600 -0.157 0.000 0.961 3 K CA -0.668 55.487 56.287 -0.220 0.000 0.833 3 K CB 2.230 34.651 32.500 -0.132 0.000 1.102 3 K HN 0.190 nan 8.250 nan 0.000 0.436 4 L N 1.999 123.106 121.223 -0.194 0.000 2.334 4 L HA 0.554 4.893 4.340 -0.003 0.000 0.276 4 L C -0.551 176.340 176.870 0.035 0.000 1.014 4 L CA -0.430 54.393 54.840 -0.028 0.000 0.815 4 L CB 1.936 44.034 42.059 0.065 0.000 1.268 4 L HN 0.737 nan 8.230 nan 0.000 0.428 5 A N 4.854 127.748 122.820 0.124 0.000 2.256 5 A HA 0.735 5.053 4.320 -0.003 0.000 0.317 5 A C -0.677 176.997 177.584 0.150 0.000 1.318 5 A CA -0.424 51.682 52.037 0.115 0.000 0.894 5 A CB -0.049 19.011 19.000 0.100 0.000 1.165 5 A HN 0.459 nan 8.150 nan 0.000 0.525 6 I N 4.159 124.793 120.570 0.106 0.000 2.377 6 I HA 0.357 4.526 4.170 -0.003 0.000 0.293 6 I C -2.375 173.772 176.117 0.050 0.000 0.987 6 I CA -2.700 58.669 61.300 0.116 0.000 1.185 6 I CB 1.540 39.568 38.000 0.046 0.000 1.341 6 I HN 0.369 nan 8.210 nan 0.000 0.455 7 P HA 0.188 nan 4.420 nan 0.000 0.280 7 P C -0.300 177.009 177.300 0.015 0.000 1.300 7 P CA -0.469 62.655 63.100 0.040 0.000 0.785 7 P CB 0.725 32.461 31.700 0.060 0.000 0.874 8 K N 2.262 122.668 120.400 0.010 0.000 2.276 8 K HA 0.405 4.724 4.320 -0.003 0.000 0.259 8 K C 1.236 177.844 176.600 0.014 0.000 1.001 8 K CA 0.835 57.122 56.287 0.001 0.000 0.927 8 K CB 0.145 32.647 32.500 0.002 0.000 0.969 8 K HN 0.820 nan 8.250 nan 0.000 0.490 9 G N 1.133 109.936 108.800 0.004 0.000 2.464 9 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.216 9 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.216 9 G C 0.622 175.523 174.900 0.002 0.000 1.186 9 G CA 0.256 45.364 45.100 0.013 0.000 1.010 9 G HN 0.548 nan 8.290 nan 0.000 0.585 10 R N 0.304 120.813 120.500 0.014 0.000 2.113 10 R HA 0.038 4.377 4.340 -0.003 0.000 0.244 10 R C 2.504 178.793 176.300 -0.018 0.000 1.142 10 R CA 2.764 58.867 56.100 0.005 0.000 0.953 10 R CB -0.754 29.561 30.300 0.025 0.000 0.860 10 R HN 0.558 nan 8.270 nan 0.000 0.438 11 L N -0.181 121.031 121.223 -0.018 0.000 2.567 11 L HA 0.160 4.498 4.340 -0.003 0.000 0.225 11 L C 2.163 178.976 176.870 -0.096 0.000 1.119 11 L CA 0.283 55.093 54.840 -0.051 0.000 0.871 11 L CB -0.368 41.682 42.059 -0.014 0.000 1.036 11 L HN 0.330 nan 8.230 nan 0.000 0.459 12 E N 1.630 121.787 120.200 -0.071 0.000 2.049 12 E HA -0.300 4.048 4.350 -0.003 0.000 0.198 12 E C 1.924 178.450 176.600 -0.125 0.000 1.007 12 E CA 2.228 58.577 56.400 -0.086 0.000 0.809 12 E CB 0.204 29.872 29.700 -0.054 0.000 0.749 12 E HN 0.662 nan 8.360 nan 0.000 0.450 13 E N 0.765 120.897 120.200 -0.115 0.000 2.106 13 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 13 E C 1.954 178.423 176.600 -0.219 0.000 0.984 13 E CA 1.105 57.427 56.400 -0.129 0.000 0.806 13 E CB -0.191 29.454 29.700 -0.092 0.000 0.750 13 E HN 0.050 nan 8.360 nan 0.000 0.458 14 K N 0.795 121.029 120.400 -0.276 0.000 2.009 14 K HA -0.082 4.236 4.320 -0.003 0.000 0.210 14 K C 2.311 178.409 176.600 -0.837 0.000 1.049 14 K CA 1.498 57.483 56.287 -0.504 0.000 0.929 14 K CB -0.708 31.540 32.500 -0.421 0.000 0.714 14 K HN 0.159 nan 8.250 nan 0.000 0.440 15 V N 1.969 121.508 119.914 -0.624 0.000 2.287 15 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 15 V C 2.505 178.366 176.094 -0.389 0.000 1.053 15 V CA 1.622 63.550 62.300 -0.621 0.000 1.027 15 V CB -0.432 31.043 31.823 -0.580 0.000 0.646 15 V HN 0.287 nan 8.190 nan 0.000 0.447 16 M N -0.442 119.016 119.600 -0.237 0.000 2.213 16 M HA -0.134 4.344 4.480 -0.003 0.000 0.263 16 M C 2.212 178.478 176.300 -0.057 0.000 1.062 16 M CA 1.790 57.045 55.300 -0.075 0.000 1.105 16 M CB -1.737 30.847 32.600 -0.027 0.000 1.385 16 M HN 0.388 nan 8.290 nan 0.000 0.417 17 T N -0.048 114.416 114.554 -0.150 0.000 2.857 17 T HA -0.113 4.236 4.350 -0.003 0.000 0.266 17 T C 1.644 176.342 174.700 -0.003 0.000 1.048 17 T CA 1.037 63.084 62.100 -0.089 0.000 1.139 17 T CB -0.239 68.553 68.868 -0.126 0.000 0.874 17 T HN 0.205 nan 8.240 nan 0.000 0.455 18 Y N 1.632 121.901 120.300 -0.052 0.000 2.145 18 Y HA 0.021 4.569 4.550 -0.003 0.000 0.286 18 Y C 2.270 178.159 175.900 -0.018 0.000 1.145 18 Y CA 0.005 58.079 58.100 -0.043 0.000 1.148 18 Y CB -1.178 37.240 38.460 -0.070 0.000 0.981 18 Y HN 0.162 nan 8.280 nan 0.000 0.507 19 L N 0.077 121.393 121.223 0.156 0.000 2.042 19 L HA -0.267 4.071 4.340 -0.003 0.000 0.210 19 L C 2.560 179.470 176.870 0.067 0.000 1.076 19 L CA 1.883 56.812 54.840 0.149 0.000 0.749 19 L CB -0.640 41.522 42.059 0.172 0.000 0.893 19 L HN 0.193 nan 8.230 nan 0.000 0.432 20 K N 0.921 121.347 120.400 0.042 0.000 2.032 20 K HA -0.215 4.103 4.320 -0.003 0.000 0.209 20 K C 2.091 178.698 176.600 0.012 0.000 1.048 20 K CA 1.553 57.842 56.287 0.003 0.000 0.927 20 K CB 0.012 32.521 32.500 0.015 0.000 0.712 20 K HN 0.216 nan 8.250 nan 0.000 0.441 21 K N -0.060 120.367 120.400 0.045 0.000 2.280 21 K HA -0.097 4.222 4.320 -0.003 0.000 0.202 21 K C 1.886 178.498 176.600 0.020 0.000 1.047 21 K CA 1.668 57.981 56.287 0.043 0.000 0.942 21 K CB -0.092 32.457 32.500 0.082 0.000 0.739 21 K HN 0.436 nan 8.250 nan 0.000 0.457 22 T N -3.122 111.446 114.554 0.023 0.000 3.129 22 T HA 0.161 4.510 4.350 -0.003 0.000 0.251 22 T C 1.253 175.959 174.700 0.011 0.000 1.117 22 T CA 0.656 62.757 62.100 0.002 0.000 1.034 22 T CB 0.460 69.318 68.868 -0.017 0.000 0.968 22 T HN 0.343 nan 8.240 nan 0.000 0.526 23 G N 0.405 109.203 108.800 -0.004 0.000 2.184 23 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.206 23 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.206 23 G C -0.006 174.856 174.900 -0.063 0.000 0.995 23 G CA -0.250 44.836 45.100 -0.024 0.000 0.651 23 G HN 0.642 nan 8.290 nan 0.000 0.511 24 V N 2.770 122.633 119.914 -0.085 0.000 2.599 24 V HA 0.354 4.473 4.120 -0.003 0.000 0.300 24 V C 0.677 176.532 176.094 -0.399 0.000 1.034 24 V CA 0.229 62.387 62.300 -0.237 0.000 1.115 24 V CB 1.076 32.736 31.823 -0.271 0.000 0.934 24 V HN 0.279 nan 8.190 nan 0.000 0.485 25 I N 5.325 125.637 120.570 -0.430 0.000 2.498 25 I HA 0.470 4.638 4.170 -0.003 0.000 0.290 25 I C -0.553 175.310 176.117 -0.423 0.000 1.032 25 I CA -0.505 60.574 61.300 -0.369 0.000 1.073 25 I CB 1.749 39.658 38.000 -0.152 0.000 1.251 25 I HN 0.369 nan 8.210 nan 0.000 0.426 26 F N 2.708 122.655 119.950 -0.004 0.000 2.420 26 F HA 0.487 5.013 4.527 -0.002 0.000 0.342 26 F C 1.322 177.117 175.800 -0.008 0.000 1.113 26 F CA -0.491 57.503 58.000 -0.011 0.000 1.059 26 F CB 1.258 40.250 39.000 -0.014 0.000 1.128 26 F HN 0.692 nan 8.300 nan 0.000 0.475 27 E N 2.477 122.792 120.200 0.191 0.000 2.251 27 E HA 0.139 4.487 4.350 -0.003 0.000 0.194 27 E C 0.630 177.281 176.600 0.085 0.000 0.964 27 E CA 0.384 56.844 56.400 0.101 0.000 0.868 27 E CB 0.245 nan 29.700 nan 0.000 0.828 27 E HN 0.531 nan 8.360 nan 0.000 0.481 28 R N -0.148 120.405 120.500 0.088 0.000 2.574 28 R HA 0.482 4.820 4.340 -0.003 0.000 0.288 28 R C -1.600 174.694 176.300 -0.010 0.000 1.004 28 R CA -0.267 55.855 56.100 0.036 0.000 0.895 28 R CB 1.569 31.885 30.300 0.026 0.000 1.191 28 R HN 0.217 nan 8.270 nan 0.000 0.444 29 E N 1.789 121.969 120.200 -0.033 0.000 2.275 29 E HA 0.331 4.679 4.350 -0.003 0.000 0.270 29 E C -1.345 175.215 176.600 -0.066 0.000 0.882 29 E CA -0.702 55.641 56.400 -0.094 0.000 0.758 29 E CB 2.307 31.943 29.700 -0.106 0.000 1.195 29 E HN 0.676 nan 8.360 nan 0.000 0.419 30 S N 0.687 116.338 115.700 -0.082 0.000 2.740 30 S HA 0.336 4.804 4.470 -0.003 0.000 0.300 30 S C 0.812 175.374 174.600 -0.064 0.000 1.147 30 S CA -0.443 57.725 58.200 -0.053 0.000 0.871 30 S CB 1.595 64.777 63.200 -0.030 0.000 1.173 30 S HN 0.322 nan 8.310 nan 0.000 0.510 31 S N -0.245 115.430 115.700 -0.041 0.000 2.382 31 S HA -0.049 4.420 4.470 -0.003 0.000 0.228 31 S C 1.627 176.203 174.600 -0.039 0.000 1.027 31 S CA 1.482 59.659 58.200 -0.038 0.000 0.991 31 S CB -1.011 62.175 63.200 -0.023 0.000 0.823 31 S HN 0.724 nan 8.310 nan 0.000 0.469 32 I N -2.056 118.499 120.570 -0.026 0.000 3.941 32 I HA 0.464 4.632 4.170 -0.003 0.000 0.321 32 I C -0.305 175.816 176.117 0.007 0.000 1.284 32 I CA -0.259 61.036 61.300 -0.009 0.000 1.226 32 I CB 0.420 38.426 38.000 0.011 0.000 1.045 32 I HN 0.174 nan 8.210 nan 0.000 0.420 33 L N 2.571 123.778 121.223 -0.026 0.000 2.470 33 L HA 0.595 4.934 4.340 -0.003 0.000 0.268 33 L C -1.416 175.362 176.870 -0.153 0.000 0.964 33 L CA -0.417 54.404 54.840 -0.032 0.000 0.839 33 L CB 1.756 43.839 42.059 0.040 0.000 1.276 33 L HN 0.063 nan 8.230 nan 0.000 0.403 34 R N 4.163 124.494 120.500 -0.281 0.000 2.360 34 R HA 0.538 4.876 4.340 -0.003 0.000 0.318 34 R C -1.124 174.988 176.300 -0.313 0.000 0.950 34 R CA -0.498 55.273 56.100 -0.549 0.000 0.837 34 R CB 1.424 30.962 30.300 -1.269 0.000 1.165 34 R HN 0.658 nan 8.270 nan 0.000 0.458 35 E N 1.061 121.220 120.200 -0.068 0.000 2.176 35 E HA 0.642 4.990 4.350 -0.003 0.000 0.267 35 E C -0.150 176.617 176.600 0.277 0.000 0.893 35 E CA -0.824 55.639 56.400 0.106 0.000 0.761 35 E CB 2.430 32.153 29.700 0.038 0.000 1.133 35 E HN 0.706 nan 8.360 nan 0.000 0.409 36 G N 0.728 109.676 108.800 0.246 0.000 2.949 36 G HA2 0.588 4.546 3.960 -0.003 0.000 0.285 36 G HA3 0.588 4.546 3.960 -0.003 0.000 0.285 36 G C -0.976 173.944 174.900 0.033 0.000 1.395 36 G CA -0.808 44.364 45.100 0.120 0.000 0.901 36 G HN 0.479 nan 8.290 nan 0.000 0.519 37 K N -1.083 119.313 120.400 -0.006 0.000 2.383 37 K HA 0.530 4.848 4.320 -0.003 0.000 0.286 37 K C 0.759 177.343 176.600 -0.026 0.000 1.051 37 K CA 1.264 57.544 56.287 -0.012 0.000 0.974 37 K CB -1.007 nan 32.500 nan 0.000 0.968 37 K HN 2.335 nan 8.250 nan 0.000 0.475 38 D N 0.152 120.537 120.400 -0.025 0.000 2.945 38 D HA -0.101 4.537 4.640 -0.003 0.000 0.225 38 D C 0.158 176.413 176.300 -0.074 0.000 1.158 38 D CA 1.369 55.344 54.000 -0.043 0.000 0.805 38 D CB -2.212 nan 40.800 nan 0.000 1.098 38 D HN 1.535 nan 8.370 nan 0.000 0.426 39 I N -1.370 119.164 120.570 -0.059 0.000 2.735 39 I HA 0.504 4.672 4.170 -0.003 0.000 0.287 39 I C -1.369 174.736 176.117 -0.019 0.000 1.452 39 I CA -0.726 60.529 61.300 -0.074 0.000 1.061 39 I CB 2.147 40.099 38.000 -0.080 0.000 1.383 39 I HN 0.156 nan 8.210 nan 0.000 0.425 40 V N 6.621 126.465 119.914 -0.117 0.000 2.577 40 V HA 0.450 4.568 4.120 -0.003 0.000 0.303 40 V C -0.769 175.117 176.094 -0.346 0.000 1.042 40 V CA -0.525 61.651 62.300 -0.208 0.000 0.872 40 V CB 1.797 33.428 31.823 -0.320 0.000 0.998 40 V HN 0.806 nan 8.190 nan 0.000 0.423 41 C N 5.171 124.305 119.300 -0.275 0.000 2.298 41 C HA 0.578 5.036 4.460 -0.003 0.000 0.323 41 C C -0.016 174.823 174.990 -0.252 0.000 1.284 41 C CA -0.809 58.059 59.018 -0.249 0.000 1.577 41 C CB -0.099 27.568 27.740 -0.122 0.000 2.249 41 C HN 0.746 nan 8.230 nan 0.000 0.497 42 F N 4.487 124.383 119.950 -0.090 0.000 2.375 42 F HA 0.311 4.836 4.527 -0.002 0.000 0.362 42 F C 0.722 176.405 175.800 -0.195 0.000 1.129 42 F CA -0.555 57.346 58.000 -0.164 0.000 1.154 42 F CB 0.679 39.529 39.000 -0.251 0.000 1.205 42 F HN 0.324 nan 8.300 nan 0.000 0.513 43 M N 6.147 125.751 119.600 0.006 0.000 2.201 43 M HA 0.276 4.754 4.480 -0.003 0.000 0.345 43 M C -0.308 175.953 176.300 -0.066 0.000 1.352 43 M CA -0.347 54.929 55.300 -0.041 0.000 1.218 43 M CB -0.078 32.490 32.600 -0.053 0.000 1.512 43 M HN 0.361 nan 8.290 nan 0.000 0.447 44 V N 1.758 121.617 119.914 -0.092 0.000 3.126 44 V HA 0.715 4.834 4.120 -0.003 0.000 0.314 44 V C 0.267 176.351 176.094 -0.018 0.000 1.138 44 V CA -1.346 60.892 62.300 -0.103 0.000 1.034 44 V CB 1.975 33.629 31.823 -0.283 0.000 1.075 44 V HN 0.658 nan 8.190 nan 0.000 0.442 45 R N 1.812 122.329 120.500 0.028 0.000 2.679 45 R HA 0.253 4.591 4.340 -0.003 0.000 0.268 45 R C -1.808 174.550 176.300 0.097 0.000 1.044 45 R CA -1.977 54.168 56.100 0.076 0.000 1.105 45 R CB -0.233 30.129 30.300 0.104 0.000 0.989 45 R HN 0.572 nan 8.270 nan 0.000 0.447 46 P HA -0.141 nan 4.420 nan 0.000 0.215 46 P C 0.948 178.262 177.300 0.024 0.000 1.157 46 P CA 1.381 64.523 63.100 0.069 0.000 0.874 46 P CB -0.053 31.700 31.700 0.088 0.000 0.790 47 F N -0.564 119.436 119.950 0.082 0.000 2.546 47 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 47 F C 1.542 177.396 175.800 0.090 0.000 1.120 47 F CA 1.259 59.310 58.000 0.085 0.000 1.456 47 F CB -0.456 38.587 39.000 0.071 0.000 1.088 47 F HN -0.075 nan 8.300 nan 0.000 0.572 48 D N -1.038 119.495 120.400 0.222 0.000 2.350 48 D HA 0.003 4.641 4.640 -0.003 0.000 0.213 48 D C 2.392 178.839 176.300 0.245 0.000 1.031 48 D CA 0.403 54.545 54.000 0.236 0.000 0.861 48 D CB 0.010 40.957 40.800 0.245 0.000 0.926 48 D HN 0.076 nan 8.370 nan 0.000 0.520 49 V N 2.126 122.117 119.914 0.127 0.000 2.255 49 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 49 V C -0.585 175.589 176.094 0.133 0.000 1.051 49 V CA 1.821 64.182 62.300 0.101 0.000 1.018 49 V CB -1.367 30.482 31.823 0.043 0.000 0.641 49 V HN 0.165 nan 8.190 nan 0.000 0.445 50 P HA -0.120 nan 4.420 nan 0.000 0.216 50 P C 1.784 179.166 177.300 0.137 0.000 1.150 50 P CA 1.695 64.842 63.100 0.078 0.000 0.837 50 P CB -0.285 31.439 31.700 0.040 0.000 0.786 51 T N -1.417 113.244 114.554 0.179 0.000 2.684 51 T HA -0.189 4.160 4.350 -0.003 0.000 0.267 51 T C 1.604 176.413 174.700 0.183 0.000 1.036 51 T CA 1.440 63.655 62.100 0.193 0.000 1.148 51 T CB -1.092 67.844 68.868 0.114 0.000 0.863 51 T HN 0.066 nan 8.240 nan 0.000 0.436 52 Y N 1.066 121.402 120.300 0.060 0.000 2.224 52 Y HA 0.037 4.586 4.550 -0.003 0.000 0.289 52 Y C 2.157 178.109 175.900 0.087 0.000 1.146 52 Y CA 0.698 58.822 58.100 0.040 0.000 1.182 52 Y CB -0.456 38.020 38.460 0.027 0.000 0.983 52 Y HN 0.157 nan 8.280 nan 0.000 0.524 53 L N -1.720 119.636 121.223 0.221 0.000 2.023 53 L HA -0.163 4.175 4.340 -0.003 0.000 0.205 53 L C 2.275 179.203 176.870 0.096 0.000 1.073 53 L CA 0.677 55.597 54.840 0.134 0.000 0.745 53 L CB -0.877 41.228 42.059 0.077 0.000 0.900 53 L HN -0.026 nan 8.230 nan 0.000 0.435 54 V N -0.569 119.399 119.914 0.089 0.000 2.332 54 V HA -0.326 3.793 4.120 -0.003 0.000 0.248 54 V C 2.161 178.235 176.094 -0.033 0.000 1.055 54 V CA 1.923 64.237 62.300 0.023 0.000 1.038 54 V CB -0.880 30.950 31.823 0.012 0.000 0.651 54 V HN 0.461 nan 8.190 nan 0.000 0.450 55 H N 0.021 119.079 119.070 -0.022 0.000 2.555 55 H HA 0.265 4.819 4.556 -0.003 0.000 0.269 55 H C 1.807 177.120 175.328 -0.025 0.000 0.988 55 H CA 0.731 56.751 56.048 -0.047 0.000 1.178 55 H CB -0.296 29.398 29.762 -0.114 0.000 1.373 55 H HN 0.519 nan 8.280 nan 0.000 0.588 56 G N 0.355 109.209 108.800 0.090 0.000 2.153 56 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.252 56 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.252 56 G C 1.264 176.225 174.900 0.101 0.000 0.994 56 G CA 0.717 45.863 45.100 0.078 0.000 0.698 56 G HN 0.533 nan 8.290 nan 0.000 0.521 57 V N -3.586 116.402 119.914 0.123 0.000 3.406 57 V HA 0.725 4.844 4.120 -0.003 0.000 0.263 57 V C 1.174 177.464 176.094 0.326 0.000 1.172 57 V CA 1.312 63.708 62.300 0.159 0.000 1.140 57 V CB 0.038 31.884 31.823 0.039 0.000 0.784 57 V HN 1.742 nan 8.190 nan 0.000 0.467 58 A N -0.114 122.890 122.820 0.307 0.000 2.380 58 A HA 0.663 4.981 4.320 -0.003 0.000 0.315 58 A C 0.332 177.997 177.584 0.136 0.000 1.101 58 A CA -0.185 52.036 52.037 0.307 0.000 0.771 58 A CB 1.449 20.675 19.000 0.376 0.000 1.287 58 A HN 0.166 nan 8.150 nan 0.000 0.436 59 D N 0.196 120.630 120.400 0.057 0.000 2.269 59 D HA 0.178 4.817 4.640 -0.003 0.000 0.220 59 D C 0.176 176.442 176.300 -0.056 0.000 0.962 59 D CA 1.413 55.408 54.000 -0.009 0.000 0.884 59 D CB 0.288 41.057 40.800 -0.053 0.000 1.023 59 D HN 0.516 nan 8.370 nan 0.000 0.484 60 I N -0.032 120.494 120.570 -0.073 0.000 2.689 60 I HA 0.532 4.701 4.170 -0.003 0.000 0.299 60 I C 0.177 176.210 176.117 -0.140 0.000 1.059 60 I CA -0.732 60.481 61.300 -0.145 0.000 1.055 60 I CB 2.636 40.557 38.000 -0.130 0.000 1.243 60 I HN -0.124 nan 8.210 nan 0.000 0.425 61 G N 3.455 112.082 108.800 -0.289 0.000 2.708 61 G HA2 0.794 4.753 3.960 -0.003 0.000 0.289 61 G HA3 0.794 4.753 3.960 -0.003 0.000 0.289 61 G C -1.864 172.722 174.900 -0.523 0.000 1.416 61 G CA -0.422 44.556 45.100 -0.202 0.000 0.829 61 G HN 0.294 nan 8.290 nan 0.000 0.480 62 F N -0.211 119.751 119.950 0.021 0.000 2.578 62 F HA 0.683 5.208 4.527 -0.003 0.000 0.311 62 F C 0.477 176.280 175.800 0.006 0.000 1.094 62 F CA -0.692 57.321 58.000 0.021 0.000 0.923 62 F CB 2.327 41.355 39.000 0.048 0.000 1.230 62 F HN 0.790 nan 8.300 nan 0.000 0.450 63 C N -0.223 119.179 119.300 0.169 0.000 3.307 63 C HA 0.907 5.366 4.460 -0.003 0.000 0.333 63 C C 0.119 175.178 174.990 0.115 0.000 1.291 63 C CA -1.035 58.029 59.018 0.077 0.000 1.273 63 C CB 1.059 28.774 27.740 -0.042 0.000 1.580 63 C HN 1.196 nan 8.230 nan 0.000 0.481 64 G N 0.693 109.535 108.800 0.069 0.000 2.599 64 G HA2 0.475 4.433 3.960 -0.003 0.000 0.264 64 G HA3 0.475 4.433 3.960 -0.003 0.000 0.264 64 G C 0.688 175.653 174.900 0.109 0.000 1.200 64 G CA 0.422 45.597 45.100 0.125 0.000 0.896 64 G HN 1.045 nan 8.290 nan 0.000 0.536 65 T N 0.630 115.300 114.554 0.194 0.000 2.759 65 T HA -0.166 4.182 4.350 -0.003 0.000 0.269 65 T C 2.125 176.783 174.700 -0.070 0.000 1.042 65 T CA 1.834 63.941 62.100 0.011 0.000 1.140 65 T CB -0.247 68.715 68.868 0.156 0.000 0.864 65 T HN 0.771 nan 8.240 nan 0.000 0.455 66 D N 1.679 122.138 120.400 0.098 0.000 2.104 66 D HA -0.113 4.525 4.640 -0.003 0.000 0.194 66 D C 2.113 178.444 176.300 0.051 0.000 0.994 66 D CA 0.965 55.026 54.000 0.100 0.000 0.830 66 D CB -0.924 39.851 40.800 -0.042 0.000 0.959 66 D HN 0.330 nan 8.370 nan 0.000 0.452 67 V N 0.659 120.465 119.914 -0.181 0.000 2.261 67 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 67 V C 2.808 178.733 176.094 -0.282 0.000 1.047 67 V CA 1.214 63.162 62.300 -0.587 0.000 1.015 67 V CB -0.664 30.747 31.823 -0.685 0.000 0.642 67 V HN 0.096 nan 8.190 nan 0.000 0.446 68 L N -0.846 120.223 121.223 -0.256 0.000 2.013 68 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 68 L C 2.150 178.908 176.870 -0.186 0.000 1.073 68 L CA 1.918 56.604 54.840 -0.258 0.000 0.753 68 L CB -0.677 41.111 42.059 -0.452 0.000 0.890 68 L HN 0.216 nan 8.230 nan 0.000 0.432 69 L N -1.324 119.783 121.223 -0.194 0.000 2.240 69 L HA -0.079 4.259 4.340 -0.003 0.000 0.211 69 L C 2.405 179.297 176.870 0.037 0.000 1.106 69 L CA 1.190 55.944 54.840 -0.144 0.000 0.793 69 L CB -0.964 40.882 42.059 -0.354 0.000 0.927 69 L HN 0.310 nan 8.230 nan 0.000 0.446 70 E N 1.137 121.436 120.200 0.165 0.000 2.107 70 E HA -0.046 4.303 4.350 -0.003 0.000 0.191 70 E C 0.869 177.626 176.600 0.262 0.000 0.982 70 E CA 1.191 57.788 56.400 0.328 0.000 0.809 70 E CB 0.086 30.192 29.700 0.677 0.000 0.756 70 E HN 0.213 nan 8.360 nan 0.000 0.459 71 K N 0.995 121.521 120.400 0.210 0.000 2.507 71 K HA 0.417 4.736 4.320 -0.003 0.000 0.253 71 K C -0.842 175.792 176.600 0.058 0.000 0.969 71 K CA -0.550 55.830 56.287 0.156 0.000 0.908 71 K CB 0.844 nan 32.500 nan 0.000 1.127 71 K HN 0.056 nan 8.250 nan 0.000 0.437 72 E N 1.432 121.656 120.200 0.040 0.000 2.360 72 E HA 0.372 4.720 4.350 -0.003 0.000 0.269 72 E C 0.676 177.278 176.600 0.003 0.000 1.022 72 E CA 0.699 57.100 56.400 0.002 0.000 0.887 72 E CB 1.124 30.824 29.700 -0.000 0.000 0.990 72 E HN 0.783 nan 8.360 nan 0.000 0.426 73 T N -0.942 113.603 114.554 -0.016 0.000 2.742 73 T HA 0.450 4.798 4.350 -0.003 0.000 0.282 73 T C 0.281 174.969 174.700 -0.019 0.000 1.025 73 T CA -0.251 61.842 62.100 -0.012 0.000 1.020 73 T CB 1.169 70.030 68.868 -0.012 0.000 1.317 73 T HN 0.257 nan 8.240 nan 0.000 0.538 74 S N -0.151 115.541 115.700 -0.014 0.000 2.601 74 S HA 0.368 4.836 4.470 -0.003 0.000 0.244 74 S C 0.350 174.947 174.600 -0.005 0.000 1.001 74 S CA -0.787 57.407 58.200 -0.011 0.000 0.984 74 S CB -0.998 62.197 63.200 -0.007 0.000 0.842 74 S HN 0.609 nan 8.310 nan 0.000 0.474 75 L N 1.533 122.748 121.223 -0.014 0.000 2.467 75 L HA 0.359 4.697 4.340 -0.003 0.000 0.270 75 L C 0.238 177.105 176.870 -0.005 0.000 1.205 75 L CA -0.251 54.582 54.840 -0.012 0.000 0.828 75 L CB 0.264 42.301 42.059 -0.036 0.000 1.101 75 L HN 0.282 nan 8.230 nan 0.000 0.479 76 I N 1.949 122.532 120.570 0.021 0.000 2.365 76 I HA 0.158 4.326 4.170 -0.003 0.000 0.291 76 I C -0.168 175.952 176.117 0.005 0.000 1.004 76 I CA -0.190 61.143 61.300 0.056 0.000 1.311 76 I CB 1.121 39.235 38.000 0.189 0.000 1.401 76 I HN 0.573 nan 8.210 nan 0.000 0.491 77 Q N 7.880 127.683 119.800 0.004 0.000 2.431 77 Q HA 0.256 4.594 4.340 -0.003 0.000 0.249 77 Q C -1.580 174.421 176.000 0.000 0.000 1.025 77 Q CA -1.536 54.243 55.803 -0.040 0.000 0.835 77 Q CB 1.412 30.147 28.738 -0.006 0.000 1.207 77 Q HN 0.449 nan 8.270 nan 0.000 0.490 78 P HA -0.094 nan 4.420 nan 0.000 0.218 78 P C -0.255 177.154 177.300 0.182 0.000 1.152 78 P CA 1.100 64.254 63.100 0.090 0.000 0.826 78 P CB 0.255 32.005 31.700 0.084 0.000 0.790 79 F N -2.904 117.089 119.950 0.072 0.000 2.711 79 F HA 0.601 5.127 4.527 -0.001 0.000 0.313 79 F C -1.421 174.454 175.800 0.125 0.000 1.141 79 F CA -2.397 55.659 58.000 0.094 0.000 0.941 79 F CB 0.336 39.372 39.000 0.061 0.000 1.349 79 F HN -0.282 nan 8.300 nan 0.000 0.464 80 F N 3.056 123.184 119.950 0.296 0.000 2.404 80 F HA 0.687 5.213 4.527 -0.003 0.000 0.345 80 F C -0.604 175.310 175.800 0.190 0.000 1.110 80 F CA -1.000 57.085 58.000 0.143 0.000 1.130 80 F CB 0.741 39.796 39.000 0.091 0.000 1.129 80 F HN 0.399 nan 8.300 nan 0.000 0.500 81 I N 9.543 129.905 120.570 -0.347 0.000 2.307 81 I HA 0.222 4.390 4.170 -0.003 0.000 0.289 81 I C -1.595 174.273 176.117 -0.416 0.000 1.021 81 I CA -1.857 59.329 61.300 -0.190 0.000 1.224 81 I CB 1.261 39.197 38.000 -0.107 0.000 1.376 81 I HN 0.527 nan 8.210 nan 0.000 0.470 82 P HA -0.151 nan 4.420 nan 0.000 0.211 82 P C 0.884 178.219 177.300 0.058 0.000 1.179 82 P CA 1.048 64.257 63.100 0.180 0.000 0.910 82 P CB -0.135 31.713 31.700 0.247 0.000 0.785 83 T N 1.990 116.568 114.554 0.040 0.000 2.849 83 T HA -0.040 4.308 4.350 -0.003 0.000 0.289 83 T C 0.292 174.994 174.700 0.003 0.000 1.010 83 T CA -0.059 62.061 62.100 0.033 0.000 1.161 83 T CB -0.975 67.918 68.868 0.042 0.000 0.989 83 T HN -0.041 nan 8.240 nan 0.000 0.523 84 N N 5.135 123.850 118.700 0.025 0.000 2.411 84 N HA 0.161 4.900 4.740 -0.003 0.000 0.259 84 N C 0.821 176.339 175.510 0.014 0.000 1.103 84 N CA -0.360 52.703 53.050 0.021 0.000 0.954 84 N CB 1.184 39.696 38.487 0.042 0.000 1.085 84 N HN 0.595 nan 8.380 nan 0.000 0.485 85 I N 1.555 122.130 120.570 0.008 0.000 2.400 85 I HA -0.036 4.132 4.170 -0.003 0.000 0.248 85 I C 0.645 176.768 176.117 0.010 0.000 1.109 85 I CA 0.947 62.252 61.300 0.008 0.000 1.425 85 I CB 0.141 38.145 38.000 0.007 0.000 1.094 85 I HN 0.625 nan 8.210 nan 0.000 0.425 86 S N -1.153 114.555 115.700 0.013 0.000 2.714 86 S HA 0.624 5.093 4.470 -0.003 0.000 0.280 86 S C -0.653 173.942 174.600 -0.010 0.000 1.200 86 S CA -1.106 57.094 58.200 0.001 0.000 0.900 86 S CB 1.491 64.691 63.200 -0.001 0.000 1.235 86 S HN 0.146 nan 8.310 nan 0.000 0.512 87 R N -0.607 119.863 120.500 -0.050 0.000 2.651 87 R HA 0.572 4.910 4.340 -0.003 0.000 0.278 87 R C -1.577 174.592 176.300 -0.219 0.000 1.010 87 R CA -0.687 55.351 56.100 -0.105 0.000 0.896 87 R CB 1.958 32.210 30.300 -0.080 0.000 1.211 87 R HN 0.654 nan 8.270 nan 0.000 0.456 88 M N 3.742 123.084 119.600 -0.429 0.000 2.084 88 M HA 0.314 4.792 4.480 -0.003 0.000 0.351 88 M C -0.962 175.050 176.300 -0.480 0.000 1.240 88 M CA -0.497 54.426 55.300 -0.627 0.000 1.083 88 M CB 1.100 32.887 32.600 -1.355 0.000 1.593 88 M HN 0.483 nan 8.290 nan 0.000 0.463 89 V N 3.368 123.092 119.914 -0.316 0.000 3.126 89 V HA 0.753 4.871 4.120 -0.003 0.000 0.314 89 V C -1.289 174.668 176.094 -0.227 0.000 1.138 89 V CA -1.256 60.898 62.300 -0.243 0.000 1.034 89 V CB 1.837 33.578 31.823 -0.137 0.000 1.075 89 V HN 0.854 nan 8.190 nan 0.000 0.442 90 L N 2.322 123.422 121.223 -0.206 0.000 2.289 90 L HA 0.944 5.282 4.340 -0.003 0.000 0.285 90 L C 0.060 176.912 176.870 -0.030 0.000 1.049 90 L CA 0.215 54.976 54.840 -0.132 0.000 0.804 90 L CB 0.605 42.606 42.059 -0.097 0.000 1.195 90 L HN 1.309 nan 8.230 nan 0.000 0.428 91 A N 3.057 125.877 122.820 0.001 0.000 2.556 91 A HA 0.980 5.299 4.320 -0.003 0.000 0.294 91 A C -0.551 177.051 177.584 0.030 0.000 1.091 91 A CA 0.002 52.048 52.037 0.015 0.000 0.704 91 A CB 1.614 20.614 19.000 0.001 0.000 1.300 91 A HN 1.068 nan 8.150 nan 0.000 0.406 92 G N -0.408 108.408 108.800 0.027 0.000 2.649 92 G HA2 0.658 4.617 3.960 -0.003 0.000 0.290 92 G HA3 0.658 4.617 3.960 -0.003 0.000 0.290 92 G C -3.437 171.472 174.900 0.016 0.000 1.426 92 G CA -1.306 43.808 45.100 0.023 0.000 0.794 92 G HN 0.465 nan 8.290 nan 0.000 0.483 93 P HA 0.031 nan 4.420 nan 0.000 0.260 93 P C 0.068 177.373 177.300 0.009 0.000 1.172 93 P CA 0.248 63.353 63.100 0.007 0.000 0.760 93 P CB 0.418 32.120 31.700 0.004 0.000 0.773 94 K N 2.802 123.207 120.400 0.008 0.000 2.524 94 K HA 0.068 4.387 4.320 -0.003 0.000 0.279 94 K C 1.571 178.176 176.600 0.008 0.000 0.993 94 K CA 1.323 57.616 56.287 0.009 0.000 1.030 94 K CB -0.380 32.124 32.500 0.008 0.000 0.891 94 K HN 0.775 nan 8.250 nan 0.000 0.488 95 G N 3.401 112.207 108.800 0.010 0.000 2.412 95 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.252 95 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.252 95 G C 1.011 175.916 174.900 0.007 0.000 1.038 95 G CA 0.643 45.749 45.100 0.009 0.000 0.628 95 G HN 0.741 nan 8.290 nan 0.000 0.531 96 R N 1.366 121.869 120.500 0.005 0.000 2.280 96 R HA 0.330 4.668 4.340 -0.003 0.000 0.207 96 R C 1.984 178.283 176.300 -0.002 0.000 1.043 96 R CA 1.366 57.466 56.100 -0.000 0.000 1.006 96 R CB -0.526 29.773 30.300 -0.003 0.000 0.885 96 R HN 1.494 nan 8.270 nan 0.000 0.467 97 G N 0.763 109.566 108.800 0.007 0.000 2.641 97 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.254 97 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.254 97 G C -0.287 174.608 174.900 -0.008 0.000 1.315 97 G CA -0.296 44.809 45.100 0.009 0.000 0.907 97 G HN 0.131 nan 8.290 nan 0.000 0.572 98 I N 1.937 122.492 120.570 -0.025 0.000 2.392 98 I HA 0.360 4.528 4.170 -0.003 0.000 0.295 98 I C -1.611 174.421 176.117 -0.141 0.000 0.985 98 I CA -1.942 59.301 61.300 -0.096 0.000 1.221 98 I CB 0.755 38.683 38.000 -0.121 0.000 1.366 98 I HN 0.276 nan 8.210 nan 0.000 0.467 99 P HA 0.133 nan 4.420 nan 0.000 0.269 99 P C 0.695 177.875 177.300 -0.200 0.000 1.209 99 P CA -0.221 62.785 63.100 -0.158 0.000 0.776 99 P CB 1.168 32.780 31.700 -0.146 0.000 0.876 100 E N 0.983 121.102 120.200 -0.135 0.000 2.046 100 E HA -0.038 4.311 4.350 -0.003 0.000 0.190 100 E C 1.365 177.888 176.600 -0.129 0.000 0.982 100 E CA 1.175 57.503 56.400 -0.121 0.000 0.800 100 E CB -0.340 29.317 29.700 -0.072 0.000 0.756 100 E HN 0.660 nan 8.360 nan 0.000 0.449 101 G N 0.732 109.467 108.800 -0.109 0.000 2.783 101 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.182 101 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.182 101 G C -0.238 174.602 174.900 -0.100 0.000 1.516 101 G CA -0.474 44.569 45.100 -0.095 0.000 1.079 101 G HN 0.109 nan 8.290 nan 0.000 0.573 102 E N 0.189 120.354 120.200 -0.058 0.000 2.465 102 E HA 0.122 4.470 4.350 -0.003 0.000 0.260 102 E C -0.640 175.934 176.600 -0.044 0.000 0.980 102 E CA 0.132 56.529 56.400 -0.006 0.000 0.927 102 E CB 0.266 29.975 29.700 0.015 0.000 0.934 102 E HN 0.097 nan 8.360 nan 0.000 0.459 103 K N 3.771 124.145 120.400 -0.042 0.000 2.211 103 K HA 0.293 4.612 4.320 -0.003 0.000 0.275 103 K C -0.544 176.066 176.600 0.016 0.000 1.024 103 K CA -0.320 55.927 56.287 -0.066 0.000 0.887 103 K CB 1.272 33.679 32.500 -0.155 0.000 1.084 103 K HN 0.336 nan 8.250 nan 0.000 0.463 104 R N 3.163 123.668 120.500 0.009 0.000 2.202 104 R HA 0.377 4.716 4.340 -0.003 0.000 0.334 104 R C -0.397 175.931 176.300 0.046 0.000 1.036 104 R CA -0.190 55.928 56.100 0.030 0.000 0.878 104 R CB 0.373 30.681 30.300 0.015 0.000 1.067 104 R HN 0.536 nan 8.270 nan 0.000 0.457 105 I N 2.571 123.184 120.570 0.071 0.000 2.439 105 I HA 0.346 4.514 4.170 -0.003 0.000 0.285 105 I C -0.019 176.137 176.117 0.065 0.000 1.021 105 I CA -0.817 60.533 61.300 0.084 0.000 1.091 105 I CB 1.970 40.054 38.000 0.139 0.000 1.242 105 I HN 0.572 nan 8.210 nan 0.000 0.439 106 A N 4.374 127.222 122.820 0.047 0.000 2.327 106 A HA 0.834 5.153 4.320 -0.003 0.000 0.283 106 A C -0.067 177.539 177.584 0.035 0.000 1.127 106 A CA -0.197 51.857 52.037 0.029 0.000 0.810 106 A CB 1.317 20.325 19.000 0.014 0.000 1.066 106 A HN 0.702 nan 8.150 nan 0.000 0.492 107 T N 0.077 114.639 114.554 0.013 0.000 2.775 107 T HA 0.329 4.677 4.350 -0.003 0.000 0.320 107 T C -0.014 174.625 174.700 -0.101 0.000 1.597 107 T CA -0.536 61.576 62.100 0.021 0.000 1.022 107 T CB 0.959 69.890 68.868 0.105 0.000 1.485 107 T HN 0.576 nan 8.240 nan 0.000 0.494 108 K N 0.893 121.127 120.400 -0.278 0.000 2.393 108 K HA 0.217 4.535 4.320 -0.003 0.000 0.193 108 K C -0.385 175.704 176.600 -0.852 0.000 1.026 108 K CA 0.492 56.390 56.287 -0.648 0.000 1.064 108 K CB 0.221 32.109 32.500 -1.020 0.000 0.833 108 K HN 0.459 nan 8.250 nan 0.000 0.521 109 F N 1.666 121.624 119.950 0.012 0.000 2.449 109 F HA 0.230 4.755 4.527 -0.002 0.000 0.329 109 F C -1.755 174.082 175.800 0.061 0.000 1.245 109 F CA -2.320 55.716 58.000 0.059 0.000 1.193 109 F CB 1.090 40.158 39.000 0.113 0.000 1.425 109 F HN -0.129 nan 8.300 nan 0.000 0.544 110 P HA -0.154 nan 4.420 nan 0.000 0.216 110 P C 1.000 178.380 177.300 0.133 0.000 1.153 110 P CA 1.482 64.644 63.100 0.102 0.000 0.848 110 P CB 0.449 32.174 31.700 0.041 0.000 0.787 111 N N -0.122 118.666 118.700 0.147 0.000 2.142 111 N HA -0.082 4.656 4.740 -0.003 0.000 0.186 111 N C 1.996 177.607 175.510 0.169 0.000 1.023 111 N CA 0.801 53.935 53.050 0.140 0.000 0.852 111 N CB -1.229 37.339 38.487 0.135 0.000 0.998 111 N HN -0.014 nan 8.380 nan 0.000 0.424 112 V N 1.467 121.519 119.914 0.230 0.000 2.287 112 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 112 V C 2.199 178.428 176.094 0.225 0.000 1.053 112 V CA 1.897 64.348 62.300 0.252 0.000 1.027 112 V CB -0.905 31.107 31.823 0.315 0.000 0.646 112 V HN 0.375 nan 8.190 nan 0.000 0.447 113 T N -1.032 113.647 114.554 0.210 0.000 2.746 113 T HA -0.278 4.071 4.350 -0.003 0.000 0.267 113 T C 1.873 176.699 174.700 0.210 0.000 1.039 113 T CA 1.847 64.069 62.100 0.203 0.000 1.142 113 T CB -0.230 68.744 68.868 0.177 0.000 0.866 113 T HN 0.535 nan 8.240 nan 0.000 0.444 114 Q N 0.833 120.728 119.800 0.159 0.000 2.061 114 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 114 Q C 2.507 178.569 176.000 0.103 0.000 0.984 114 Q CA 1.489 57.364 55.803 0.120 0.000 0.846 114 Q CB -0.079 28.713 28.738 0.091 0.000 0.902 114 Q HN 0.396 nan 8.270 nan 0.000 0.421 115 R N -0.788 119.781 120.500 0.114 0.000 2.083 115 R HA -0.239 4.099 4.340 -0.003 0.000 0.237 115 R C 2.248 178.598 176.300 0.083 0.000 1.137 115 R CA 1.867 58.020 56.100 0.088 0.000 0.951 115 R CB -0.584 29.779 30.300 0.105 0.000 0.851 115 R HN 0.445 nan 8.270 nan 0.000 0.434 116 Y N 0.424 120.729 120.300 0.007 0.000 2.145 116 Y HA -0.315 4.233 4.550 -0.003 0.000 0.286 116 Y C 2.394 178.205 175.900 -0.148 0.000 1.145 116 Y CA 1.846 59.910 58.100 -0.061 0.000 1.148 116 Y CB -0.483 37.954 38.460 -0.038 0.000 0.981 116 Y HN 0.176 nan 8.280 nan 0.000 0.507 117 c N 0.839 119.416 118.600 -0.037 0.000 2.413 117 c HA -0.213 4.355 4.570 -0.003 0.000 0.276 117 c C 2.542 176.514 174.090 -0.198 0.000 1.236 117 c CA 1.632 57.898 56.329 -0.105 0.000 1.735 117 c CB -1.130 41.478 42.510 0.164 0.000 2.031 117 c HN 0.637 nan 8.230 nan 0.000 0.474 118 E N 0.947 121.077 120.200 -0.117 0.000 2.085 118 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 118 E C 2.246 178.742 176.600 -0.174 0.000 0.994 118 E CA 1.813 58.146 56.400 -0.112 0.000 0.801 118 E CB -0.227 29.438 29.700 -0.058 0.000 0.743 118 E HN 0.793 nan 8.360 nan 0.000 0.453 119 S N 0.315 115.872 115.700 -0.237 0.000 2.474 119 S HA -0.088 4.381 4.470 -0.003 0.000 0.235 119 S C 1.736 176.113 174.600 -0.371 0.000 0.997 119 S CA 0.962 59.006 58.200 -0.259 0.000 0.949 119 S CB 0.103 63.157 63.200 -0.242 0.000 0.766 119 S HN -0.049 nan 8.310 nan 0.000 0.517 120 K N 0.778 120.835 120.400 -0.571 0.000 2.353 120 K HA 0.381 4.700 4.320 -0.003 0.000 0.195 120 K C 1.015 177.398 176.600 -0.363 0.000 1.031 120 K CA 0.442 56.292 56.287 -0.729 0.000 1.079 120 K CB -0.089 31.373 32.500 -1.730 0.000 0.857 120 K HN 0.467 nan 8.250 nan 0.000 0.535 121 G N 1.151 109.833 108.800 -0.197 0.000 2.338 121 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.296 121 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.296 121 G C -0.671 174.330 174.900 0.168 0.000 1.040 121 G CA 0.072 45.158 45.100 -0.022 0.000 1.004 121 G HN 0.062 nan 8.290 nan 0.000 0.509 122 W N -0.492 120.756 121.300 -0.088 0.000 2.516 122 W HA 0.586 5.245 4.660 -0.002 0.000 0.343 122 W C 0.569 177.040 176.519 -0.080 0.000 1.094 122 W CA -1.433 55.892 57.345 -0.033 0.000 1.250 122 W CB 0.750 30.200 29.460 -0.017 0.000 1.308 122 W HN 0.183 nan 8.180 nan 0.000 0.588 123 H N 1.942 121.134 119.070 0.204 0.000 2.640 123 H HA 0.344 4.899 4.556 -0.003 0.000 0.297 123 H C -0.623 174.768 175.328 0.105 0.000 1.073 123 H CA 0.031 56.145 56.048 0.111 0.000 1.305 123 H CB 0.832 30.624 29.762 0.050 0.000 1.404 123 H HN 0.125 nan 8.280 nan 0.000 0.459 124 c N 3.137 121.846 118.600 0.183 0.000 2.614 124 c HA 0.449 5.017 4.570 -0.003 0.000 0.320 124 c C 0.561 174.724 174.090 0.121 0.000 1.200 124 c CA -0.893 55.535 56.329 0.165 0.000 1.700 124 c CB 1.748 44.387 42.510 0.215 0.000 2.275 124 c HN 0.784 nan 8.230 nan 0.000 0.492 125 R N 1.846 122.405 120.500 0.098 0.000 2.371 125 R HA 0.627 4.965 4.340 -0.003 0.000 0.312 125 R C -1.218 175.124 176.300 0.070 0.000 0.980 125 R CA -0.138 56.006 56.100 0.073 0.000 0.867 125 R CB 0.261 30.593 30.300 0.054 0.000 1.163 125 R HN 0.738 nan 8.270 nan 0.000 0.492 126 I N 6.203 126.815 120.570 0.070 0.000 2.325 126 I HA 0.251 4.420 4.170 -0.003 0.000 0.291 126 I C -0.150 175.991 176.117 0.041 0.000 1.019 126 I CA -0.427 60.913 61.300 0.066 0.000 1.302 126 I CB 1.184 39.230 38.000 0.077 0.000 1.401 126 I HN 0.514 nan 8.210 nan 0.000 0.485 127 I N 9.021 129.611 120.570 0.033 0.000 2.359 127 I HA 0.300 4.468 4.170 -0.003 0.000 0.284 127 I C -2.311 173.803 176.117 -0.004 0.000 1.018 127 I CA -1.926 59.381 61.300 0.012 0.000 1.173 127 I CB 1.011 39.017 38.000 0.010 0.000 1.326 127 I HN 0.275 nan 8.210 nan 0.000 0.462 128 P HA 0.346 nan 4.420 nan 0.000 0.276 128 P C -0.753 176.508 177.300 -0.066 0.000 1.230 128 P CA -0.046 63.023 63.100 -0.051 0.000 0.776 128 P CB 0.805 32.471 31.700 -0.057 0.000 0.888 129 L N 2.796 123.962 121.223 -0.096 0.000 2.303 129 L HA 0.471 4.809 4.340 -0.003 0.000 0.256 129 L C 1.243 178.030 176.870 -0.138 0.000 1.034 129 L CA -0.881 53.904 54.840 -0.093 0.000 0.832 129 L CB 1.992 44.011 42.059 -0.067 0.000 1.403 129 L HN 0.172 nan 8.230 nan 0.000 0.419 130 K N 0.235 120.567 120.400 -0.113 0.000 2.360 130 K HA 0.412 4.730 4.320 -0.003 0.000 0.196 130 K C 0.244 176.778 176.600 -0.110 0.000 1.049 130 K CA 0.251 56.460 56.287 -0.130 0.000 1.049 130 K CB 1.526 33.969 32.500 -0.095 0.000 0.881 130 K HN 0.796 nan 8.250 nan 0.000 0.542 131 G N -0.535 108.217 108.800 -0.079 0.000 2.328 131 G HA2 0.162 4.121 3.960 -0.003 0.000 0.295 131 G HA3 0.162 4.121 3.960 -0.003 0.000 0.295 131 G C -0.904 173.979 174.900 -0.028 0.000 1.413 131 G CA -0.499 44.573 45.100 -0.047 0.000 0.817 131 G HN -0.173 nan 8.290 nan 0.000 0.546 132 S N -1.414 114.279 115.700 -0.011 0.000 3.631 132 S HA -0.210 4.258 4.470 -0.003 0.000 0.366 132 S C 1.737 176.334 174.600 -0.005 0.000 0.993 132 S CA 0.762 58.959 58.200 -0.005 0.000 1.167 132 S CB -1.220 61.976 63.200 -0.007 0.000 0.909 132 S HN 1.507 nan 8.310 nan 0.000 0.478 133 V N 1.204 121.117 119.914 -0.002 0.000 2.626 133 V HA -0.194 3.924 4.120 -0.003 0.000 0.252 133 V C 2.558 178.657 176.094 0.009 0.000 1.067 133 V CA 1.917 64.218 62.300 0.001 0.000 1.081 133 V CB -0.403 31.427 31.823 0.012 0.000 0.686 133 V HN 0.886 nan 8.190 nan 0.000 0.468 134 E N 0.683 120.889 120.200 0.011 0.000 2.401 134 E HA -0.219 4.130 4.350 -0.003 0.000 0.199 134 E C 1.980 178.584 176.600 0.006 0.000 1.023 134 E CA 1.049 57.455 56.400 0.011 0.000 0.859 134 E CB -0.275 29.432 29.700 0.011 0.000 0.780 134 E HN 0.538 nan 8.360 nan 0.000 0.523 135 L N 0.850 122.074 121.223 0.003 0.000 2.341 135 L HA 0.197 4.536 4.340 -0.003 0.000 0.214 135 L C 2.325 179.196 176.870 0.001 0.000 1.115 135 L CA 1.275 56.116 54.840 0.001 0.000 0.820 135 L CB -0.482 41.575 42.059 -0.002 0.000 0.944 135 L HN 0.123 nan 8.230 nan 0.000 0.452 136 A N 0.740 123.561 122.820 0.002 0.000 1.873 136 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 136 A C -0.039 177.548 177.584 0.004 0.000 1.193 136 A CA 2.174 54.212 52.037 0.003 0.000 0.629 136 A CB -2.020 16.983 19.000 0.005 0.000 0.826 136 A HN 0.431 nan 8.150 nan 0.000 0.447 137 P HA -0.084 nan 4.420 nan 0.000 0.215 137 P C 1.465 178.766 177.300 0.002 0.000 1.157 137 P CA 0.745 63.848 63.100 0.005 0.000 0.859 137 P CB -0.075 31.629 31.700 0.007 0.000 0.786 138 I N -0.431 120.140 120.570 0.002 0.000 2.454 138 I HA -0.155 4.013 4.170 -0.003 0.000 0.254 138 I C 1.960 178.077 176.117 -0.001 0.000 1.156 138 I CA 1.061 62.362 61.300 0.001 0.000 1.433 138 I CB -0.722 37.278 38.000 0.001 0.000 1.082 138 I HN -0.162 nan 8.210 nan 0.000 0.432 139 A N -0.564 122.255 122.820 -0.001 0.000 2.208 139 A HA 0.378 4.697 4.320 -0.003 0.000 0.209 139 A C 1.922 179.505 177.584 -0.002 0.000 1.161 139 A CA 0.650 52.686 52.037 -0.002 0.000 0.782 139 A CB -0.799 18.199 19.000 -0.003 0.000 0.816 139 A HN 0.662 nan 8.150 nan 0.000 0.477 140 G N -0.979 107.820 108.800 -0.002 0.000 2.159 140 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.256 140 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.256 140 G C 0.869 175.768 174.900 -0.001 0.000 0.977 140 G CA 0.460 45.558 45.100 -0.002 0.000 0.652 140 G HN 0.501 nan 8.290 nan 0.000 0.531 141 L N 0.329 121.552 121.223 -0.000 0.000 2.109 141 L HA 0.205 4.543 4.340 -0.003 0.000 0.207 141 L C 1.596 178.469 176.870 0.004 0.000 1.086 141 L CA 2.108 56.949 54.840 0.001 0.000 0.760 141 L CB -0.220 41.839 42.059 -0.000 0.000 0.910 141 L HN 0.724 nan 8.230 nan 0.000 0.437 142 S N -3.220 112.483 115.700 0.005 0.000 2.651 142 S HA 0.280 4.748 4.470 -0.003 0.000 0.279 142 S C -0.056 174.548 174.600 0.006 0.000 1.148 142 S CA -0.846 57.359 58.200 0.010 0.000 0.837 142 S CB 1.527 64.738 63.200 0.018 0.000 1.138 142 S HN 0.047 nan 8.310 nan 0.000 0.478 143 D N 0.326 120.729 120.400 0.005 0.000 2.201 143 D HA 0.296 4.935 4.640 -0.003 0.000 0.209 143 D C 0.585 176.890 176.300 0.008 0.000 0.961 143 D CA 0.965 54.964 54.000 -0.002 0.000 0.861 143 D CB 0.005 40.793 40.800 -0.020 0.000 0.997 143 D HN 0.437 nan 8.370 nan 0.000 0.486 144 L N 0.022 121.260 121.223 0.024 0.000 2.250 144 L HA 0.563 4.901 4.340 -0.003 0.000 0.252 144 L C -0.442 176.458 176.870 0.049 0.000 1.054 144 L CA -1.215 53.650 54.840 0.042 0.000 0.856 144 L CB 2.516 44.619 42.059 0.074 0.000 1.443 144 L HN -0.140 nan 8.230 nan 0.000 0.427 145 I N -2.004 118.595 120.570 0.049 0.000 2.994 145 I HA 0.706 4.874 4.170 -0.003 0.000 0.306 145 I C -1.384 174.754 176.117 0.035 0.000 1.195 145 I CA -0.996 60.331 61.300 0.045 0.000 1.001 145 I CB 2.414 40.435 38.000 0.034 0.000 1.244 145 I HN 0.168 nan 8.210 nan 0.000 0.437 146 V N 3.176 123.118 119.914 0.047 0.000 2.407 146 V HA 0.586 4.705 4.120 -0.003 0.000 0.291 146 V C -0.924 175.221 176.094 0.086 0.000 1.018 146 V CA 0.141 62.446 62.300 0.008 0.000 0.842 146 V CB 1.270 33.086 31.823 -0.012 0.000 0.996 146 V HN 0.872 nan 8.190 nan 0.000 0.426 147 D N 3.013 123.425 120.400 0.020 0.000 2.677 147 D HA 0.531 5.170 4.640 -0.003 0.000 0.298 147 D C -0.928 175.356 176.300 -0.027 0.000 1.250 147 D CA -0.493 53.569 54.000 0.104 0.000 0.888 147 D CB 2.022 42.882 40.800 0.100 0.000 1.397 147 D HN 0.329 nan 8.370 nan 0.000 0.461 148 I N 0.492 121.081 120.570 0.032 0.000 2.499 148 I HA 0.407 4.575 4.170 -0.003 0.000 0.296 148 I C 0.388 176.496 176.117 -0.015 0.000 0.992 148 I CA -0.141 61.131 61.300 -0.046 0.000 1.297 148 I CB 1.818 39.819 38.000 0.002 0.000 1.410 148 I HN 0.141 nan 8.210 nan 0.000 0.507 149 T N 3.426 117.956 114.554 -0.039 0.000 2.909 149 T HA 0.361 4.709 4.350 -0.003 0.000 0.299 149 T C 0.144 174.833 174.700 -0.018 0.000 1.073 149 T CA -0.415 61.673 62.100 -0.020 0.000 0.999 149 T CB 1.641 70.494 68.868 -0.025 0.000 1.098 149 T HN 0.735 nan 8.240 nan 0.000 0.477 150 E N 0.938 121.134 120.200 -0.006 0.000 2.288 150 E HA 0.090 4.439 4.350 -0.003 0.000 0.200 150 E C 1.335 177.933 176.600 -0.003 0.000 0.880 150 E CA 0.701 57.099 56.400 -0.003 0.000 0.971 150 E CB 0.507 30.208 29.700 0.003 0.000 0.954 150 E HN 0.782 nan 8.360 nan 0.000 0.489 151 T N -3.541 111.012 114.554 -0.001 0.000 3.004 151 T HA 0.345 4.693 4.350 -0.003 0.000 0.266 151 T C 1.412 176.111 174.700 -0.001 0.000 0.986 151 T CA 0.454 62.554 62.100 -0.001 0.000 0.902 151 T CB 1.203 70.072 68.868 0.001 0.000 1.118 151 T HN 0.281 nan 8.240 nan 0.000 0.522 152 G N 2.098 110.896 108.800 -0.002 0.000 2.176 152 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.253 152 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.253 152 G C 0.872 175.772 174.900 0.001 0.000 0.979 152 G CA 0.583 45.681 45.100 -0.002 0.000 0.641 152 G HN 0.654 nan 8.290 nan 0.000 0.530 153 R N 0.145 120.646 120.500 0.002 0.000 2.082 153 R HA -0.097 4.241 4.340 -0.003 0.000 0.234 153 R C 2.589 178.891 176.300 0.004 0.000 1.136 153 R CA 2.521 58.623 56.100 0.003 0.000 0.935 153 R CB -0.729 29.573 30.300 0.003 0.000 0.842 153 R HN 0.362 nan 8.270 nan 0.000 0.430 154 T N 1.737 116.294 114.554 0.005 0.000 2.759 154 T HA -0.122 4.227 4.350 -0.003 0.000 0.269 154 T C 1.829 176.533 174.700 0.006 0.000 1.042 154 T CA 1.454 63.558 62.100 0.007 0.000 1.140 154 T CB -0.126 68.748 68.868 0.010 0.000 0.864 154 T HN 0.183 nan 8.240 nan 0.000 0.455 155 L N 0.300 121.526 121.223 0.005 0.000 2.005 155 L HA -0.064 4.274 4.340 -0.003 0.000 0.207 155 L C 2.898 179.770 176.870 0.004 0.000 1.072 155 L CA 1.153 55.996 54.840 0.004 0.000 0.744 155 L CB -0.480 41.581 42.059 0.002 0.000 0.895 155 L HN 0.074 nan 8.230 nan 0.000 0.433 156 K N 0.524 120.926 120.400 0.004 0.000 2.020 156 K HA -0.251 4.068 4.320 -0.003 0.000 0.212 156 K C 2.206 178.809 176.600 0.004 0.000 1.050 156 K CA 2.211 58.501 56.287 0.004 0.000 0.929 156 K CB -0.307 32.195 32.500 0.003 0.000 0.714 156 K HN 0.428 nan 8.250 nan 0.000 0.443 157 E N 1.311 121.513 120.200 0.004 0.000 2.265 157 E HA -0.124 4.224 4.350 -0.003 0.000 0.196 157 E C 1.277 177.879 176.600 0.004 0.000 0.996 157 E CA 1.163 57.566 56.400 0.004 0.000 0.832 157 E CB -0.462 nan 29.700 nan 0.000 0.756 157 E HN 0.383 nan 8.360 nan 0.000 0.491 158 N N 0.796 119.499 118.700 0.004 0.000 2.238 158 N HA 0.002 4.741 4.740 -0.003 0.000 0.222 158 N C -0.434 175.079 175.510 0.004 0.000 1.133 158 N CA 0.147 53.199 53.050 0.004 0.000 0.854 158 N CB 0.510 39.001 38.487 0.005 0.000 1.041 158 N HN 0.318 nan 8.380 nan 0.000 0.510 159 N N 0.995 119.698 118.700 0.004 0.000 2.727 159 N HA -0.184 4.555 4.740 -0.003 0.000 0.249 159 N C -0.688 174.826 175.510 0.006 0.000 1.048 159 N CA 0.749 53.802 53.050 0.005 0.000 0.714 159 N CB -1.278 37.211 38.487 0.004 0.000 0.959 159 N HN 0.394 nan 8.380 nan 0.000 0.544 160 L N 0.395 121.621 121.223 0.007 0.000 2.344 160 L HA 0.453 4.791 4.340 -0.003 0.000 0.272 160 L C 0.825 177.700 176.870 0.008 0.000 1.035 160 L CA -0.671 54.174 54.840 0.008 0.000 0.807 160 L CB 1.494 43.558 42.059 0.008 0.000 1.237 160 L HN 0.166 nan 8.230 nan 0.000 0.442 161 E N 1.382 121.589 120.200 0.011 0.000 2.312 161 E HA 0.523 4.872 4.350 -0.003 0.000 0.267 161 E C -1.174 175.434 176.600 0.013 0.000 0.894 161 E CA -0.869 55.538 56.400 0.011 0.000 0.773 161 E CB 2.281 31.990 29.700 0.015 0.000 1.241 161 E HN 0.432 nan 8.360 nan 0.000 0.432 162 I N 3.369 123.945 120.570 0.009 0.000 2.396 162 I HA 0.021 4.190 4.170 -0.003 0.000 0.289 162 I C 0.750 176.880 176.117 0.021 0.000 1.056 162 I CA -0.136 61.167 61.300 0.005 0.000 1.365 162 I CB 0.595 38.591 38.000 -0.007 0.000 1.407 162 I HN 0.602 nan 8.210 nan 0.000 0.509 163 L N 4.459 125.703 121.223 0.035 0.000 2.408 163 L HA 0.285 4.623 4.340 -0.003 0.000 0.215 163 L C 0.077 176.995 176.870 0.080 0.000 1.081 163 L CA 0.485 55.367 54.840 0.070 0.000 0.840 163 L CB 0.053 42.178 42.059 0.109 0.000 1.002 163 L HN 0.598 nan 8.230 nan 0.000 0.468 164 D N -0.723 119.701 120.400 0.041 0.000 2.706 164 D HA 0.148 4.786 4.640 -0.003 0.000 0.225 164 D C -1.237 175.036 176.300 -0.045 0.000 1.241 164 D CA -0.409 53.613 54.000 0.036 0.000 0.784 164 D CB 1.796 42.667 40.800 0.118 0.000 1.521 164 D HN -0.159 nan 8.370 nan 0.000 0.461 165 E N 3.480 123.664 120.200 -0.027 0.000 2.046 165 E HA 0.266 4.614 4.350 -0.003 0.000 0.279 165 E C 0.958 177.517 176.600 -0.068 0.000 0.989 165 E CA -0.275 56.087 56.400 -0.062 0.000 0.798 165 E CB 1.463 31.151 29.700 -0.020 0.000 1.086 165 E HN 0.490 nan 8.360 nan 0.000 0.399 166 I N 2.497 122.954 120.570 -0.188 0.000 2.235 166 I HA -0.074 4.095 4.170 -0.003 0.000 0.241 166 I C 0.639 176.775 176.117 0.032 0.000 1.085 166 I CA 1.088 62.297 61.300 -0.151 0.000 1.378 166 I CB 0.040 37.797 38.000 -0.405 0.000 1.076 166 I HN 0.344 nan 8.210 nan 0.000 0.415 167 F N -2.269 117.652 119.950 -0.047 0.000 2.703 167 F HA 0.590 5.115 4.527 -0.003 0.000 0.308 167 F C -1.082 174.703 175.800 -0.024 0.000 1.126 167 F CA -1.421 56.566 58.000 -0.021 0.000 0.959 167 F CB 0.335 39.326 39.000 -0.014 0.000 1.297 167 F HN -0.470 nan 8.300 nan 0.000 0.441 168 V N 3.272 123.341 119.914 0.260 0.000 2.583 168 V HA 0.327 4.446 4.120 -0.003 0.000 0.287 168 V C 0.241 176.487 176.094 0.254 0.000 1.051 168 V CA -0.334 62.065 62.300 0.166 0.000 1.010 168 V CB 1.375 33.272 31.823 0.123 0.000 0.988 168 V HN 0.658 nan 8.190 nan 0.000 0.478 169 I N 5.904 126.572 120.570 0.164 0.000 2.359 169 I HA 0.543 4.712 4.170 -0.003 0.000 0.294 169 I C 0.363 176.523 176.117 0.072 0.000 0.987 169 I CA -0.284 61.120 61.300 0.174 0.000 1.225 169 I CB 1.143 39.218 38.000 0.124 0.000 1.366 169 I HN 0.609 nan 8.210 nan 0.000 0.466 170 R N 2.841 123.356 120.500 0.026 0.000 2.922 170 R HA 0.596 4.934 4.340 -0.003 0.000 0.256 170 R C -0.922 175.287 176.300 -0.152 0.000 1.138 170 R CA -0.949 55.075 56.100 -0.127 0.000 0.995 170 R CB 1.810 31.908 30.300 -0.337 0.000 1.226 170 R HN 0.410 nan 8.270 nan 0.000 0.481 171 T N 1.462 115.899 114.554 -0.196 0.000 2.889 171 T HA 0.327 4.675 4.350 -0.003 0.000 0.291 171 T C -0.516 174.002 174.700 -0.303 0.000 0.995 171 T CA -0.328 61.722 62.100 -0.085 0.000 1.092 171 T CB 0.400 69.296 68.868 0.047 0.000 0.954 171 T HN 0.303 nan 8.240 nan 0.000 0.506 172 H N 0.196 119.255 119.070 -0.019 0.000 2.690 172 H HA 0.574 5.128 4.556 -0.002 0.000 0.368 172 H C -0.900 174.366 175.328 -0.103 0.000 1.150 172 H CA -0.664 55.322 56.048 -0.102 0.000 1.174 172 H CB 2.241 31.924 29.762 -0.131 0.000 1.684 172 H HN 0.391 nan 8.280 nan 0.000 0.538 173 V N 3.321 123.133 119.914 -0.170 0.000 2.398 173 V HA 0.479 4.597 4.120 -0.003 0.000 0.286 173 V C -0.564 175.308 176.094 -0.369 0.000 1.026 173 V CA -0.490 61.531 62.300 -0.465 0.000 0.868 173 V CB 0.949 32.373 31.823 -0.666 0.000 0.982 173 V HN 0.540 nan 8.190 nan 0.000 0.443 174 V N 4.770 124.462 119.914 -0.369 0.000 2.735 174 V HA 0.862 4.981 4.120 -0.003 0.000 0.310 174 V C -0.675 175.282 176.094 -0.228 0.000 1.061 174 V CA -0.638 61.526 62.300 -0.227 0.000 0.913 174 V CB 1.539 33.272 31.823 -0.149 0.000 1.005 174 V HN 0.676 nan 8.190 nan 0.000 0.428 175 V N 2.693 122.509 119.914 -0.163 0.000 2.680 175 V HA 0.490 4.608 4.120 -0.003 0.000 0.309 175 V C -0.000 176.056 176.094 -0.063 0.000 1.052 175 V CA -0.656 61.543 62.300 -0.168 0.000 0.908 175 V CB 1.901 33.532 31.823 -0.319 0.000 1.001 175 V HN 1.037 nan 8.190 nan 0.000 0.431 176 N N 6.297 124.971 118.700 -0.042 0.000 2.452 176 N HA 0.122 4.861 4.740 -0.003 0.000 0.266 176 N C -1.300 174.246 175.510 0.059 0.000 1.209 176 N CA -1.475 51.584 53.050 0.014 0.000 0.929 176 N CB 1.628 40.129 38.487 0.024 0.000 1.063 176 N HN 0.312 nan 8.380 nan 0.000 0.472 177 P HA -0.193 nan 4.420 nan 0.000 0.215 177 P C 1.443 178.815 177.300 0.120 0.000 1.157 177 P CA 1.100 64.274 63.100 0.122 0.000 0.874 177 P CB 0.198 31.938 31.700 0.067 0.000 0.790 178 V N 0.558 120.516 119.914 0.074 0.000 2.287 178 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 178 V C 2.736 178.878 176.094 0.080 0.000 1.053 178 V CA 2.556 64.894 62.300 0.063 0.000 1.027 178 V CB -1.689 30.158 31.823 0.041 0.000 0.646 178 V HN 0.167 nan 8.190 nan 0.000 0.447 179 S N -1.446 114.298 115.700 0.074 0.000 2.383 179 S HA -0.219 4.250 4.470 -0.003 0.000 0.229 179 S C 1.924 176.594 174.600 0.117 0.000 1.030 179 S CA 1.560 59.798 58.200 0.063 0.000 1.002 179 S CB -0.482 62.728 63.200 0.017 0.000 0.829 179 S HN 0.588 nan 8.310 nan 0.000 0.467 180 Y N 3.211 123.521 120.300 0.016 0.000 2.207 180 Y HA -0.192 4.356 4.550 -0.003 0.000 0.287 180 Y C 2.469 178.380 175.900 0.019 0.000 1.156 180 Y CA 1.424 59.535 58.100 0.020 0.000 1.182 180 Y CB -0.365 38.104 38.460 0.015 0.000 0.979 180 Y HN 0.328 nan 8.280 nan 0.000 0.521 181 R N -2.224 118.390 120.500 0.191 0.000 2.090 181 R HA -0.024 4.314 4.340 -0.003 0.000 0.219 181 R C 2.257 178.606 176.300 0.082 0.000 1.100 181 R CA 1.561 57.716 56.100 0.093 0.000 0.991 181 R CB -1.243 29.085 30.300 0.046 0.000 0.893 181 R HN 0.151 nan 8.270 nan 0.000 0.443 182 T N 0.353 114.953 114.554 0.076 0.000 2.995 182 T HA 0.044 4.392 4.350 -0.003 0.000 0.269 182 T C 0.896 175.630 174.700 0.057 0.000 1.091 182 T CA 0.892 63.025 62.100 0.055 0.000 1.128 182 T CB 0.088 68.982 68.868 0.044 0.000 0.891 182 T HN 0.318 nan 8.240 nan 0.000 0.492 183 K N 0.421 120.864 120.400 0.073 0.000 2.826 183 K HA 0.304 4.622 4.320 -0.003 0.000 0.206 183 K C 1.340 177.998 176.600 0.096 0.000 1.116 183 K CA -0.365 55.960 56.287 0.063 0.000 1.045 183 K CB 0.667 33.191 32.500 0.039 0.000 0.758 183 K HN 0.103 nan 8.250 nan 0.000 0.465 184 R N 2.086 122.659 120.500 0.123 0.000 2.154 184 R HA -0.245 4.094 4.340 -0.003 0.000 0.236 184 R C 1.495 177.886 176.300 0.151 0.000 1.121 184 R CA 2.255 58.456 56.100 0.170 0.000 0.915 184 R CB 0.068 30.437 30.300 0.115 0.000 0.856 184 R HN 0.272 nan 8.270 nan 0.000 0.431 185 E N -0.496 119.764 120.200 0.100 0.000 2.110 185 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 185 E C 2.016 178.672 176.600 0.093 0.000 0.988 185 E CA 1.219 57.673 56.400 0.090 0.000 0.804 185 E CB -0.041 29.696 29.700 0.062 0.000 0.745 185 E HN 0.463 nan 8.360 nan 0.000 0.458 186 E N 0.313 120.562 120.200 0.081 0.000 2.077 186 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 186 E C 2.062 178.726 176.600 0.106 0.000 0.989 186 E CA 1.028 57.474 56.400 0.076 0.000 0.800 186 E CB 0.237 29.962 29.700 0.041 0.000 0.746 186 E HN 0.051 nan 8.360 nan 0.000 0.452 187 V N 0.241 120.213 119.914 0.096 0.000 2.307 187 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 187 V C 2.388 178.566 176.094 0.141 0.000 1.045 187 V CA 1.244 63.593 62.300 0.083 0.000 1.024 187 V CB -0.255 31.545 31.823 -0.039 0.000 0.651 187 V HN 0.184 nan 8.190 nan 0.000 0.449 188 V N -0.147 119.872 119.914 0.175 0.000 2.252 188 V HA -0.314 3.804 4.120 -0.003 0.000 0.249 188 V C 2.719 178.896 176.094 0.138 0.000 1.056 188 V CA 2.583 64.993 62.300 0.185 0.000 1.022 188 V CB -0.774 31.155 31.823 0.177 0.000 0.641 188 V HN 0.638 nan 8.190 nan 0.000 0.445 189 S N -0.655 115.121 115.700 0.128 0.000 2.351 189 S HA -0.266 4.202 4.470 -0.003 0.000 0.220 189 S C 1.954 176.627 174.600 0.121 0.000 1.035 189 S CA 2.239 60.502 58.200 0.104 0.000 1.031 189 S CB -0.539 62.720 63.200 0.099 0.000 0.928 189 S HN 0.556 nan 8.310 nan 0.000 0.433 190 F N 2.026 121.997 119.950 0.035 0.000 2.091 190 F HA -0.071 4.455 4.527 -0.002 0.000 0.299 190 F C 1.919 177.763 175.800 0.075 0.000 1.103 190 F CA 1.702 59.728 58.000 0.043 0.000 1.228 190 F CB -0.496 38.526 39.000 0.036 0.000 0.984 190 F HN 0.227 nan 8.300 nan 0.000 0.477 191 L N -0.039 121.226 121.223 0.070 0.000 2.083 191 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 191 L C 2.445 179.307 176.870 -0.013 0.000 1.083 191 L CA 1.628 56.514 54.840 0.077 0.000 0.752 191 L CB -0.737 41.447 42.059 0.208 0.000 0.899 191 L HN 0.233 nan 8.230 nan 0.000 0.433 192 E N 0.275 120.453 120.200 -0.036 0.000 2.051 192 E HA -0.229 4.119 4.350 -0.003 0.000 0.192 192 E C 2.174 178.669 176.600 -0.175 0.000 0.991 192 E CA 1.270 57.610 56.400 -0.100 0.000 0.799 192 E CB 0.024 29.697 29.700 -0.045 0.000 0.748 192 E HN 0.499 nan 8.360 nan 0.000 0.449 193 K N 0.624 120.925 120.400 -0.166 0.000 2.026 193 K HA -0.176 4.143 4.320 -0.003 0.000 0.208 193 K C 2.242 178.690 176.600 -0.253 0.000 1.048 193 K CA 0.933 57.110 56.287 -0.184 0.000 0.929 193 K CB -0.277 32.134 32.500 -0.149 0.000 0.713 193 K HN 0.006 nan 8.250 nan 0.000 0.439 194 L N 2.010 123.012 121.223 -0.368 0.000 2.013 194 L HA -0.255 4.084 4.340 -0.003 0.000 0.212 194 L C 2.602 179.300 176.870 -0.287 0.000 1.073 194 L CA 1.796 56.452 54.840 -0.307 0.000 0.753 194 L CB -0.531 41.352 42.059 -0.293 0.000 0.890 194 L HN 0.236 nan 8.230 nan 0.000 0.432 195 Q N -1.041 118.455 119.800 -0.506 0.000 2.096 195 Q HA -0.267 4.071 4.340 -0.003 0.000 0.204 195 Q C 2.152 177.885 176.000 -0.445 0.000 0.982 195 Q CA 2.345 57.622 55.803 -0.877 0.000 0.850 195 Q CB -0.110 27.904 28.738 -1.207 0.000 0.901 195 Q HN 0.716 nan 8.270 nan 0.000 0.422 196 E N -0.251 119.767 120.200 -0.304 0.000 2.023 196 E HA -0.178 4.171 4.350 -0.003 0.000 0.196 196 E C 1.922 178.440 176.600 -0.136 0.000 1.003 196 E CA 1.731 58.018 56.400 -0.188 0.000 0.809 196 E CB -1.238 nan 29.700 nan 0.000 0.755 196 E HN 0.288 nan 8.360 nan 0.000 0.449 197 V N 0.673 120.505 119.914 -0.136 0.000 2.287 197 V HA -0.231 3.887 4.120 -0.003 0.000 0.248 197 V C 2.694 178.736 176.094 -0.088 0.000 1.053 197 V CA 1.960 64.220 62.300 -0.067 0.000 1.027 197 V CB -0.417 31.371 31.823 -0.058 0.000 0.646 197 V HN 0.575 nan 8.190 nan 0.000 0.447 198 I N -0.435 119.984 120.570 -0.252 0.000 2.226 198 I HA -0.260 3.909 4.170 -0.003 0.000 0.245 198 I C 2.550 178.556 176.117 -0.185 0.000 1.100 198 I CA 1.660 62.718 61.300 -0.402 0.000 1.374 198 I CB -0.228 37.482 38.000 -0.483 0.000 1.057 198 I HN 0.354 nan 8.210 nan 0.000 0.413 199 E N 0.180 120.294 120.200 -0.142 0.000 2.049 199 E HA -0.333 4.015 4.350 -0.003 0.000 0.198 199 E C 2.109 178.710 176.600 0.001 0.000 1.007 199 E CA 1.863 58.225 56.400 -0.063 0.000 0.809 199 E CB -0.130 29.523 29.700 -0.078 0.000 0.749 199 E HN 0.436 nan 8.360 nan 0.000 0.450 200 H N 0.667 119.694 119.070 -0.071 0.000 2.265 200 H HA -0.174 4.380 4.556 -0.004 0.000 0.295 200 H C 1.919 177.244 175.328 -0.006 0.000 1.084 200 H CA 2.237 58.264 56.048 -0.036 0.000 1.261 200 H CB -0.395 29.345 29.762 -0.037 0.000 1.360 200 H HN 0.254 nan 8.280 nan 0.000 0.487 201 D N -0.650 119.734 120.400 -0.025 0.000 2.103 201 D HA -0.204 4.434 4.640 -0.003 0.000 0.190 201 D C 2.399 178.685 176.300 -0.022 0.000 0.997 201 D CA 2.147 56.137 54.000 -0.016 0.000 0.833 201 D CB -0.345 40.566 40.800 0.185 0.000 0.961 201 D HN 0.619 nan 8.370 nan 0.000 0.447 202 S N 0.382 116.093 115.700 0.019 0.000 2.382 202 S HA -0.165 4.303 4.470 -0.003 0.000 0.228 202 S C 1.874 176.472 174.600 -0.003 0.000 1.027 202 S CA 1.369 59.589 58.200 0.033 0.000 0.991 202 S CB -0.275 nan 63.200 nan 0.000 0.823 202 S HN 0.217 nan 8.310 nan 0.000 0.469 203 N N 0.097 118.777 118.700 -0.034 0.000 2.278 203 N HA 0.166 4.904 4.740 -0.003 0.000 0.181 203 N C 0.849 176.309 175.510 -0.083 0.000 1.023 203 N CA 0.713 53.741 53.050 -0.037 0.000 0.862 203 N CB 0.029 38.505 38.487 -0.018 0.000 1.003 203 N HN 0.680 nan 8.380 nan 0.000 0.431 204 E N 0.000 120.087 120.200 -0.188 0.000 2.725 204 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 204 E CA 0.000 56.250 56.400 -0.249 0.000 0.976 204 E CB 0.000 29.557 29.700 -0.239 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440