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 1sqp_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 H N 1.855 120.927 119.070 0.005 0.000 2.521 2 H HA 0.067 4.623 4.556 -0.000 0.000 0.286 2 H C 1.530 176.862 175.328 0.007 0.000 1.034 2 H CA 1.841 57.892 56.048 0.006 0.000 1.278 2 H CB -0.885 28.881 29.762 0.006 0.000 1.386 2 H HN 0.560 nan 8.280 nan 0.000 0.567 3 T N -0.827 113.408 114.554 -0.532 0.000 3.113 3 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 3 T C 1.038 175.646 174.700 -0.155 0.000 1.143 3 T CA 0.812 62.682 62.100 -0.384 0.000 1.090 3 T CB -0.028 68.645 68.868 -0.324 0.000 0.922 3 T HN 0.280 nan 8.240 nan 0.000 0.521 4 D N 1.458 121.802 120.400 -0.094 0.000 2.277 4 D HA 0.108 4.748 4.640 -0.000 0.000 0.208 4 D C 0.688 176.975 176.300 -0.021 0.000 0.962 4 D CA 0.193 54.167 54.000 -0.043 0.000 0.865 4 D CB -0.265 40.521 40.800 -0.023 0.000 0.939 4 D HN 0.446 nan 8.370 nan 0.000 0.510 5 I N 2.145 122.708 120.570 -0.011 0.000 2.577 5 I HA -0.071 4.099 4.170 -0.000 0.000 0.299 5 I C 0.505 176.632 176.117 0.017 0.000 1.157 5 I CA 0.477 61.787 61.300 0.017 0.000 1.418 5 I CB -0.217 37.812 38.000 0.048 0.000 1.467 5 I HN -0.358 nan 8.210 nan 0.000 0.624 6 K N 4.567 124.977 120.400 0.017 0.000 2.110 6 K HA 0.519 4.839 4.320 -0.000 0.000 0.263 6 K C -0.584 176.043 176.600 0.044 0.000 0.975 6 K CA -0.876 55.427 56.287 0.026 0.000 0.895 6 K CB 1.795 34.306 32.500 0.018 0.000 1.060 6 K HN 0.182 nan 8.250 nan 0.000 0.448 7 V N 3.822 123.777 119.914 0.069 0.000 2.508 7 V HA 0.085 4.205 4.120 -0.000 0.000 0.281 7 V C -1.865 174.290 176.094 0.101 0.000 1.041 7 V CA -1.524 60.845 62.300 0.116 0.000 1.016 7 V CB -0.058 31.865 31.823 0.166 0.000 0.984 7 V HN 0.695 nan 8.190 nan 0.000 0.478 8 P HA 0.043 nan 4.420 nan 0.000 0.266 8 P C -0.379 176.855 177.300 -0.110 0.000 1.193 8 P CA -0.078 62.977 63.100 -0.075 0.000 0.770 8 P CB 0.248 31.834 31.700 -0.189 0.000 0.836 9 D N 0.696 121.039 120.400 -0.095 0.000 2.417 9 D HA 0.020 4.660 4.640 -0.000 0.000 0.250 9 D C -0.221 176.010 176.300 -0.116 0.000 1.166 9 D CA 0.263 54.246 54.000 -0.028 0.000 0.881 9 D CB 0.099 40.894 40.800 -0.009 0.000 1.164 9 D HN 0.198 nan 8.370 nan 0.000 0.467 10 F N 1.838 121.841 119.950 0.089 0.000 2.678 10 F HA 0.114 4.641 4.527 -0.000 0.000 0.305 10 F C 2.335 178.221 175.800 0.143 0.000 1.090 10 F CA -0.216 57.879 58.000 0.159 0.000 1.272 10 F CB 0.140 39.204 39.000 0.107 0.000 1.060 10 F HN 0.368 nan 8.300 nan 0.000 0.576 11 S N 0.232 116.049 115.700 0.195 0.000 2.399 11 S HA -0.364 4.106 4.470 -0.000 0.000 0.235 11 S C 1.633 176.260 174.600 0.044 0.000 1.063 11 S CA 2.180 60.439 58.200 0.098 0.000 1.070 11 S CB -0.555 62.669 63.200 0.041 0.000 0.904 11 S HN 0.451 nan 8.310 nan 0.000 0.456 12 D N -0.629 119.752 120.400 -0.031 0.000 2.190 12 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 12 D C 1.304 177.422 176.300 -0.303 0.000 0.992 12 D CA 1.253 55.111 54.000 -0.236 0.000 0.854 12 D CB -0.024 40.501 40.800 -0.459 0.000 0.936 12 D HN 0.608 nan 8.370 nan 0.000 0.462 13 Y N -0.715 119.643 120.300 0.096 0.000 2.462 13 Y HA 0.307 4.857 4.550 -0.000 0.000 0.253 13 Y C 0.533 176.483 175.900 0.084 0.000 1.095 13 Y CA -0.273 57.895 58.100 0.113 0.000 1.283 13 Y CB 0.287 38.873 38.460 0.211 0.000 1.138 13 Y HN -0.353 nan 8.280 nan 0.000 0.522 14 R N 1.910 122.540 120.500 0.217 0.000 2.489 14 R HA 0.135 4.475 4.340 -0.000 0.000 0.287 14 R C 0.168 176.500 176.300 0.054 0.000 1.053 14 R CA -0.277 55.896 56.100 0.121 0.000 1.036 14 R CB 0.445 30.807 30.300 0.104 0.000 0.966 14 R HN 0.123 nan 8.270 nan 0.000 0.432 15 R N 3.651 124.165 120.500 0.025 0.000 2.585 15 R HA -0.051 4.289 4.340 -0.000 0.000 0.275 15 R C -1.422 174.866 176.300 -0.021 0.000 1.018 15 R CA -1.060 55.030 56.100 -0.017 0.000 1.072 15 R CB 0.388 30.666 30.300 -0.036 0.000 0.953 15 R HN 0.436 nan 8.270 nan 0.000 0.419 16 P HA -0.122 nan 4.420 nan 0.000 0.220 16 P C 0.117 177.401 177.300 -0.027 0.000 1.148 16 P CA 1.141 64.222 63.100 -0.031 0.000 0.803 16 P CB 0.267 31.940 31.700 -0.045 0.000 0.782 17 E N -0.700 119.479 120.200 -0.034 0.000 2.338 17 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 17 E C 0.615 177.205 176.600 -0.017 0.000 1.007 17 E CA 0.777 57.160 56.400 -0.027 0.000 0.849 17 E CB -0.192 29.488 29.700 -0.033 0.000 0.774 17 E HN 0.193 nan 8.360 nan 0.000 0.506 18 V N -1.578 118.328 119.914 -0.013 0.000 2.562 18 V HA 0.317 4.437 4.120 -0.000 0.000 0.274 18 V C 0.379 176.477 176.094 0.007 0.000 1.075 18 V CA -0.217 62.080 62.300 -0.005 0.000 1.204 18 V CB 0.115 31.931 31.823 -0.010 0.000 1.478 18 V HN 0.078 nan 8.190 nan 0.000 0.622 19 L N -0.650 120.577 121.223 0.007 0.000 2.609 19 L HA 0.453 4.793 4.340 -0.000 0.000 0.230 19 L C 0.730 177.609 176.870 0.015 0.000 1.087 19 L CA 0.379 55.229 54.840 0.016 0.000 0.874 19 L CB 0.586 42.650 42.059 0.009 0.000 1.114 19 L HN 0.460 nan 8.230 nan 0.000 0.488 20 D N -0.441 119.964 120.400 0.008 0.000 2.316 20 D HA 0.090 4.730 4.640 -0.000 0.000 0.245 20 D C 0.905 177.210 176.300 0.010 0.000 1.171 20 D CA 0.157 54.162 54.000 0.007 0.000 0.856 20 D CB 1.865 42.667 40.800 0.002 0.000 1.090 20 D HN -0.094 nan 8.370 nan 0.000 0.476 21 S N 1.607 117.315 115.700 0.013 0.000 2.419 21 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 21 S C 1.855 176.461 174.600 0.009 0.000 1.016 21 S CA 1.453 59.661 58.200 0.014 0.000 0.974 21 S CB -0.005 63.206 63.200 0.017 0.000 0.786 21 S HN 0.747 nan 8.310 nan 0.000 0.492 22 T N -1.057 113.501 114.554 0.007 0.000 3.129 22 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 22 T C 0.330 175.032 174.700 0.003 0.000 1.117 22 T CA 0.068 62.171 62.100 0.005 0.000 1.034 22 T CB -0.030 68.840 68.868 0.004 0.000 0.968 22 T HN 0.081 nan 8.240 nan 0.000 0.526 23 K N 1.551 121.953 120.400 0.003 0.000 2.185 23 K HA 0.479 4.799 4.320 -0.000 0.000 0.269 23 K C -0.443 176.158 176.600 0.001 0.000 0.987 23 K CA -0.476 55.811 56.287 0.001 0.000 0.865 23 K CB 1.416 33.916 32.500 -0.000 0.000 1.090 23 K HN 0.047 nan 8.250 nan 0.000 0.450 24 S N 1.563 117.263 115.700 0.000 0.000 2.533 24 S HA 0.013 4.483 4.470 -0.000 0.000 0.282 24 S C 0.914 175.513 174.600 -0.002 0.000 1.304 24 S CA -0.266 57.934 58.200 -0.000 0.000 1.063 24 S CB 0.678 63.879 63.200 0.001 0.000 0.881 24 S HN 0.712 nan 8.310 nan 0.000 0.493 25 S N 4.551 120.249 115.700 -0.003 0.000 2.402 25 S HA -0.047 4.423 4.470 -0.000 0.000 0.229 25 S C 1.877 176.474 174.600 -0.004 0.000 1.021 25 S CA 0.712 58.909 58.200 -0.006 0.000 0.974 25 S CB -0.070 63.123 63.200 -0.011 0.000 0.800 25 S HN 0.669 nan 8.310 nan 0.000 0.484 26 K N 1.163 121.562 120.400 -0.001 0.000 2.113 26 K HA -0.191 4.128 4.320 -0.000 0.000 0.208 26 K C 2.010 178.613 176.600 0.004 0.000 1.047 26 K CA 1.341 57.630 56.287 0.003 0.000 0.928 26 K CB -0.220 32.282 32.500 0.004 0.000 0.716 26 K HN 0.423 nan 8.250 nan 0.000 0.446 27 E N 0.141 120.343 120.200 0.002 0.000 2.147 27 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 27 E C 1.672 178.274 176.600 0.003 0.000 1.005 27 E CA 1.965 58.367 56.400 0.003 0.000 0.810 27 E CB 0.092 29.792 29.700 0.001 0.000 0.736 27 E HN 0.336 nan 8.360 nan 0.000 0.460 28 S N -1.050 114.650 115.700 -0.000 0.000 2.559 28 S HA 0.052 4.522 4.470 -0.000 0.000 0.226 28 S C 1.733 176.332 174.600 -0.001 0.000 1.000 28 S CA 0.226 58.424 58.200 -0.002 0.000 0.948 28 S CB 0.551 63.745 63.200 -0.010 0.000 0.870 28 S HN 0.212 nan 8.310 nan 0.000 0.497 29 S N 2.440 118.141 115.700 0.002 0.000 2.370 29 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 29 S C 1.704 176.314 174.600 0.016 0.000 1.033 29 S CA 1.382 59.585 58.200 0.004 0.000 1.011 29 S CB -0.602 62.603 63.200 0.008 0.000 0.852 29 S HN 0.499 nan 8.310 nan 0.000 0.457 30 E N 1.912 122.128 120.200 0.025 0.000 2.023 30 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 30 E C 2.348 178.975 176.600 0.046 0.000 1.003 30 E CA 1.399 57.823 56.400 0.040 0.000 0.809 30 E CB -0.672 29.049 29.700 0.035 0.000 0.755 30 E HN 0.652 nan 8.360 nan 0.000 0.449 31 A N 0.318 123.158 122.820 0.035 0.000 1.972 31 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 31 A C 2.087 179.700 177.584 0.048 0.000 1.169 31 A CA 1.651 53.714 52.037 0.042 0.000 0.635 31 A CB -0.373 18.641 19.000 0.023 0.000 0.810 31 A HN 0.102 nan 8.150 nan 0.000 0.446 32 R N -0.458 120.053 120.500 0.019 0.000 2.075 32 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 32 R C 2.160 178.452 176.300 -0.014 0.000 1.114 32 R CA 1.460 57.563 56.100 0.005 0.000 0.972 32 R CB -0.175 30.111 30.300 -0.022 0.000 0.869 32 R HN 0.469 nan 8.270 nan 0.000 0.437 33 K N -0.322 120.047 120.400 -0.052 0.000 2.097 33 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 33 K C 2.109 178.640 176.600 -0.115 0.000 1.050 33 K CA 1.212 57.383 56.287 -0.194 0.000 0.938 33 K CB -0.241 32.229 32.500 -0.051 0.000 0.718 33 K HN 0.272 nan 8.250 nan 0.000 0.442 34 G N 1.467 110.302 108.800 0.060 0.000 2.529 34 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 34 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 34 G C 1.342 176.306 174.900 0.107 0.000 1.177 34 G CA 0.974 46.143 45.100 0.116 0.000 0.773 34 G HN 0.261 nan 8.290 nan 0.000 0.573 35 F N 1.886 121.818 119.950 -0.030 0.000 2.069 35 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 35 F C 2.993 178.767 175.800 -0.043 0.000 1.113 35 F CA 2.111 60.093 58.000 -0.029 0.000 1.214 35 F CB -0.395 38.583 39.000 -0.036 0.000 0.978 35 F HN 0.158 nan 8.300 nan 0.000 0.474 36 S N -1.039 114.640 115.700 -0.035 0.000 2.402 36 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 36 S C 1.687 176.199 174.600 -0.146 0.000 1.021 36 S CA 0.986 59.089 58.200 -0.162 0.000 0.974 36 S CB -0.496 62.594 63.200 -0.184 0.000 0.800 36 S HN 0.429 nan 8.310 nan 0.000 0.484 37 Y N 0.672 120.942 120.300 -0.051 0.000 2.420 37 Y HA 0.213 4.763 4.550 -0.000 0.000 0.292 37 Y C 1.931 177.780 175.900 -0.084 0.000 1.119 37 Y CA -0.558 57.511 58.100 -0.052 0.000 1.229 37 Y CB -0.760 37.687 38.460 -0.021 0.000 1.026 37 Y HN 0.177 nan 8.280 nan 0.000 0.554 38 L N -0.895 120.341 121.223 0.023 0.000 2.056 38 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 38 L C 2.186 178.977 176.870 -0.132 0.000 1.078 38 L CA 1.213 56.016 54.840 -0.062 0.000 0.749 38 L CB -0.669 41.330 42.059 -0.100 0.000 0.901 38 L HN -0.027 nan 8.230 nan 0.000 0.433 39 V N -0.683 119.082 119.914 -0.248 0.000 2.287 39 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 39 V C 2.500 178.532 176.094 -0.103 0.000 1.053 39 V CA 2.386 64.542 62.300 -0.241 0.000 1.027 39 V CB -0.960 30.664 31.823 -0.332 0.000 0.646 39 V HN 0.552 nan 8.190 nan 0.000 0.447 40 T N -0.006 114.523 114.554 -0.041 0.000 2.737 40 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 40 T C 2.045 176.743 174.700 -0.004 0.000 1.038 40 T CA 1.598 63.703 62.100 0.007 0.000 1.144 40 T CB -0.408 68.509 68.868 0.082 0.000 0.866 40 T HN 0.576 nan 8.240 nan 0.000 0.434 41 A N 1.268 124.087 122.820 -0.003 0.000 1.883 41 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 41 A C 2.540 180.113 177.584 -0.019 0.000 1.186 41 A CA 2.220 54.251 52.037 -0.011 0.000 0.624 41 A CB -1.283 17.713 19.000 -0.008 0.000 0.822 41 A HN 0.497 nan 8.150 nan 0.000 0.444 42 T N -0.156 114.378 114.554 -0.034 0.000 2.788 42 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 42 T C 1.988 176.669 174.700 -0.031 0.000 1.044 42 T CA 1.896 63.974 62.100 -0.038 0.000 1.139 42 T CB -0.605 68.226 68.868 -0.061 0.000 0.867 42 T HN 0.572 nan 8.240 nan 0.000 0.454 43 T N 2.164 116.699 114.554 -0.031 0.000 2.674 43 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 43 T C 2.347 177.043 174.700 -0.007 0.000 1.039 43 T CA 1.820 63.907 62.100 -0.021 0.000 1.150 43 T CB -0.849 68.008 68.868 -0.020 0.000 0.864 43 T HN 0.443 nan 8.240 nan 0.000 0.427 44 T N 1.997 116.548 114.554 -0.005 0.000 2.720 44 T HA -0.091 4.258 4.350 -0.000 0.000 0.268 44 T C 2.168 176.876 174.700 0.012 0.000 1.037 44 T CA 0.917 63.018 62.100 0.002 0.000 1.144 44 T CB -0.735 68.131 68.868 -0.004 0.000 0.864 44 T HN 0.119 nan 8.240 nan 0.000 0.444 45 V N 1.510 121.430 119.914 0.010 0.000 2.332 45 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 45 V C 2.846 178.967 176.094 0.045 0.000 1.055 45 V CA 2.126 64.440 62.300 0.024 0.000 1.038 45 V CB -1.325 30.505 31.823 0.010 0.000 0.651 45 V HN 0.641 nan 8.190 nan 0.000 0.450 46 G N -0.748 108.063 108.800 0.018 0.000 2.404 46 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 46 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 46 G C 1.677 176.614 174.900 0.061 0.000 1.174 46 G CA 1.105 46.212 45.100 0.012 0.000 0.780 46 G HN 0.379 nan 8.290 nan 0.000 0.537 47 V N 1.689 121.630 119.914 0.044 0.000 2.343 47 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 47 V C 3.347 179.481 176.094 0.067 0.000 1.051 47 V CA 2.000 64.329 62.300 0.048 0.000 1.036 47 V CB -0.903 30.933 31.823 0.022 0.000 0.654 47 V HN 0.480 nan 8.190 nan 0.000 0.451 48 A N -0.675 122.184 122.820 0.064 0.000 1.892 48 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 48 A C 2.164 179.798 177.584 0.083 0.000 1.188 48 A CA 2.372 54.442 52.037 0.056 0.000 0.631 48 A CB -0.872 18.155 19.000 0.045 0.000 0.822 48 A HN 0.653 nan 8.150 nan 0.000 0.447 49 Y N 0.609 120.906 120.300 -0.005 0.000 2.097 49 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 49 Y C 2.700 178.602 175.900 0.003 0.000 1.152 49 Y CA 1.694 59.793 58.100 -0.001 0.000 1.136 49 Y CB -0.718 37.741 38.460 -0.001 0.000 0.975 49 Y HN 0.315 nan 8.280 nan 0.000 0.498 50 A N 0.553 123.557 122.820 0.307 0.000 1.858 50 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 50 A C 2.448 180.068 177.584 0.059 0.000 1.190 50 A CA 2.170 54.325 52.037 0.197 0.000 0.617 50 A CB -1.645 17.452 19.000 0.161 0.000 0.827 50 A HN 0.656 nan 8.150 nan 0.000 0.443 51 A N -0.118 122.725 122.820 0.037 0.000 1.940 51 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 51 A C 2.080 179.649 177.584 -0.026 0.000 1.176 51 A CA 2.323 54.358 52.037 -0.003 0.000 0.631 51 A CB -0.475 18.521 19.000 -0.007 0.000 0.814 51 A HN 0.611 nan 8.150 nan 0.000 0.446 52 K N 0.022 120.396 120.400 -0.044 0.000 1.985 52 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 52 K C 1.923 178.473 176.600 -0.084 0.000 1.047 52 K CA 1.787 58.028 56.287 -0.077 0.000 0.932 52 K CB -0.294 32.134 32.500 -0.119 0.000 0.716 52 K HN 0.451 nan 8.250 nan 0.000 0.439 53 N N 0.215 118.835 118.700 -0.132 0.000 2.149 53 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 53 N C 1.796 177.311 175.510 0.008 0.000 1.019 53 N CA 1.797 54.786 53.050 -0.102 0.000 0.857 53 N CB -0.100 38.297 38.487 -0.151 0.000 0.997 53 N HN 0.111 nan 8.380 nan 0.000 0.426 54 V N 0.612 120.552 119.914 0.043 0.000 2.358 54 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 54 V C 2.547 178.734 176.094 0.154 0.000 1.047 54 V CA 1.065 63.442 62.300 0.130 0.000 1.035 54 V CB -0.729 31.136 31.823 0.070 0.000 0.658 54 V HN 0.014 nan 8.190 nan 0.000 0.452 55 V N 0.577 120.512 119.914 0.034 0.000 2.343 55 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 55 V C 2.666 178.806 176.094 0.075 0.000 1.051 55 V CA 2.443 64.756 62.300 0.021 0.000 1.036 55 V CB -0.700 31.107 31.823 -0.027 0.000 0.654 55 V HN 0.581 nan 8.190 nan 0.000 0.451 56 S N -0.587 115.138 115.700 0.042 0.000 2.356 56 S HA -0.285 4.185 4.470 -0.000 0.000 0.223 56 S C 1.976 176.606 174.600 0.050 0.000 1.032 56 S CA 1.652 59.866 58.200 0.024 0.000 1.005 56 S CB -0.342 62.846 63.200 -0.020 0.000 0.867 56 S HN 0.660 nan 8.310 nan 0.000 0.449 57 Q N -0.312 119.535 119.800 0.078 0.000 2.119 57 Q HA -0.008 4.332 4.340 -0.000 0.000 0.201 57 Q C 1.701 177.724 176.000 0.038 0.000 0.972 57 Q CA 1.267 57.098 55.803 0.047 0.000 0.847 57 Q CB -0.240 28.523 28.738 0.042 0.000 0.903 57 Q HN 0.475 nan 8.270 nan 0.000 0.433 58 F N -0.733 119.203 119.950 -0.023 0.000 2.206 58 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 58 F C 2.117 177.905 175.800 -0.021 0.000 1.090 58 F CA 0.640 58.628 58.000 -0.020 0.000 1.323 58 F CB -0.188 38.801 39.000 -0.018 0.000 1.028 58 F HN -0.130 nan 8.300 nan 0.000 0.492 59 V N -1.491 118.521 119.914 0.163 0.000 2.343 59 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 59 V C 2.462 178.573 176.094 0.029 0.000 1.051 59 V CA 2.066 64.411 62.300 0.074 0.000 1.036 59 V CB -0.820 31.030 31.823 0.046 0.000 0.654 59 V HN 0.290 nan 8.190 nan 0.000 0.451 60 S N 0.198 115.906 115.700 0.014 0.000 2.419 60 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 60 S C 2.244 176.823 174.600 -0.034 0.000 1.016 60 S CA 1.627 59.818 58.200 -0.015 0.000 0.974 60 S CB -0.364 62.823 63.200 -0.022 0.000 0.786 60 S HN 0.828 nan 8.310 nan 0.000 0.492 61 S N 0.873 116.544 115.700 -0.049 0.000 2.447 61 S HA -0.006 4.464 4.470 -0.000 0.000 0.233 61 S C 1.666 176.237 174.600 -0.048 0.000 1.006 61 S CA 0.882 59.035 58.200 -0.077 0.000 0.957 61 S CB -0.360 62.753 63.200 -0.145 0.000 0.773 61 S HN 0.573 nan 8.310 nan 0.000 0.507 62 M N 0.477 120.063 119.600 -0.024 0.000 2.510 62 M HA 0.195 4.675 4.480 -0.000 0.000 0.256 62 M C 2.269 178.554 176.300 -0.024 0.000 1.132 62 M CA 0.244 55.533 55.300 -0.018 0.000 1.105 62 M CB -0.742 31.857 32.600 -0.001 0.000 1.375 62 M HN 0.284 nan 8.290 nan 0.000 0.477 63 S N 1.329 117.013 115.700 -0.026 0.000 2.365 63 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 63 S C 0.779 175.357 174.600 -0.036 0.000 1.037 63 S CA 1.544 59.727 58.200 -0.029 0.000 1.060 63 S CB 0.002 63.185 63.200 -0.028 0.000 0.974 63 S HN 0.641 nan 8.310 nan 0.000 0.427 64 A N -0.143 122.653 122.820 -0.039 0.000 2.483 64 A HA 0.472 4.792 4.320 -0.000 0.000 0.315 64 A C -0.345 177.213 177.584 -0.043 0.000 1.027 64 A CA -0.537 51.473 52.037 -0.045 0.000 0.996 64 A CB 0.394 19.364 19.000 -0.051 0.000 1.288 64 A HN 0.156 nan 8.150 nan 0.000 0.371 65 S N 1.330 117.004 115.700 -0.043 0.000 2.549 65 S HA 0.393 4.863 4.470 -0.000 0.000 0.286 65 S C 1.743 176.320 174.600 -0.038 0.000 1.314 65 S CA 0.450 58.625 58.200 -0.041 0.000 1.062 65 S CB 0.704 63.880 63.200 -0.040 0.000 0.865 65 S HN 2.027 nan 8.310 nan 0.000 0.498 66 A N 3.857 126.657 122.820 -0.034 0.000 1.986 66 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 66 A C 1.933 179.502 177.584 -0.026 0.000 1.171 66 A CA 2.060 54.080 52.037 -0.028 0.000 0.640 66 A CB -0.660 18.326 19.000 -0.025 0.000 0.811 66 A HN 0.999 nan 8.150 nan 0.000 0.451 67 D N -0.015 120.369 120.400 -0.027 0.000 2.219 67 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 67 D C 1.555 177.838 176.300 -0.028 0.000 0.970 67 D CA 1.828 55.813 54.000 -0.024 0.000 0.851 67 D CB -0.356 40.430 40.800 -0.023 0.000 0.943 67 D HN 0.343 nan 8.370 nan 0.000 0.488 68 V N 0.660 120.551 119.914 -0.038 0.000 2.825 68 V HA -0.018 4.102 4.120 -0.000 0.000 0.246 68 V C 2.705 178.764 176.094 -0.058 0.000 1.068 68 V CA 0.492 62.762 62.300 -0.050 0.000 1.088 68 V CB -0.602 31.186 31.823 -0.059 0.000 0.733 68 V HN 0.101 nan 8.190 nan 0.000 0.468 69 L N 1.194 122.388 121.223 -0.049 0.000 2.191 69 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 69 L C 2.406 179.257 176.870 -0.031 0.000 1.103 69 L CA 1.858 56.670 54.840 -0.047 0.000 0.769 69 L CB -0.409 41.628 42.059 -0.038 0.000 0.908 69 L HN 0.246 nan 8.230 nan 0.000 0.438 70 A N -0.689 122.119 122.820 -0.020 0.000 1.968 70 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 70 A C 1.968 179.558 177.584 0.011 0.000 1.169 70 A CA 1.301 53.337 52.037 -0.002 0.000 0.638 70 A CB -0.458 18.543 19.000 0.000 0.000 0.812 70 A HN 0.474 nan 8.150 nan 0.000 0.446 71 M N 1.098 120.696 119.600 -0.004 0.000 2.729 71 M HA 0.037 4.517 4.480 -0.000 0.000 0.229 71 M C 0.955 177.235 176.300 -0.033 0.000 1.280 71 M CA 0.370 55.676 55.300 0.009 0.000 1.012 71 M CB -0.019 32.579 32.600 -0.002 0.000 1.603 71 M HN 0.447 nan 8.290 nan 0.000 0.452 72 S N -1.961 113.723 115.700 -0.027 0.000 2.574 72 S HA 0.277 4.747 4.470 -0.000 0.000 0.242 72 S C 0.943 175.641 174.600 0.164 0.000 0.982 72 S CA -0.525 57.621 58.200 -0.091 0.000 0.977 72 S CB 0.172 63.305 63.200 -0.111 0.000 0.814 72 S HN 0.463 nan 8.310 nan 0.000 0.464 73 K N 0.176 120.748 120.400 0.287 0.000 2.588 73 K HA 0.313 4.633 4.320 -0.000 0.000 0.216 73 K C -0.181 176.600 176.600 0.303 0.000 1.382 73 K CA -0.367 56.124 56.287 0.341 0.000 1.008 73 K CB 0.530 33.125 32.500 0.159 0.000 1.138 73 K HN 0.338 nan 8.250 nan 0.000 0.619 74 I N 3.395 124.182 120.570 0.362 0.000 2.989 74 I HA -0.203 3.967 4.170 -0.000 0.000 0.311 74 I C 0.136 176.298 176.117 0.074 0.000 1.221 74 I CA 1.034 62.478 61.300 0.241 0.000 1.449 74 I CB 0.319 38.489 38.000 0.285 0.000 1.325 74 I HN 0.080 nan 8.210 nan 0.000 0.557 75 E N 7.136 127.329 120.200 -0.011 0.000 2.331 75 E HA 0.419 4.769 4.350 -0.000 0.000 0.272 75 E C -0.853 175.563 176.600 -0.306 0.000 1.036 75 E CA -0.421 55.894 56.400 -0.141 0.000 0.864 75 E CB 1.036 30.675 29.700 -0.102 0.000 1.035 75 E HN 0.385 nan 8.360 nan 0.000 0.408 76 I N 1.451 121.780 120.570 -0.401 0.000 2.530 76 I HA 0.292 4.462 4.170 -0.000 0.000 0.297 76 I C -0.038 175.829 176.117 -0.417 0.000 1.011 76 I CA -0.814 60.146 61.300 -0.568 0.000 1.107 76 I CB 1.415 39.080 38.000 -0.559 0.000 1.285 76 I HN 0.139 nan 8.210 nan 0.000 0.436 77 K N 4.098 124.269 120.400 -0.381 0.000 2.258 77 K HA 0.403 4.723 4.320 -0.000 0.000 0.284 77 K C 0.479 176.922 176.600 -0.262 0.000 1.051 77 K CA -0.381 55.751 56.287 -0.258 0.000 0.923 77 K CB 1.219 33.624 32.500 -0.160 0.000 1.046 77 K HN 0.577 nan 8.250 nan 0.000 0.474 78 L N 1.649 122.689 121.223 -0.304 0.000 2.313 78 L HA -0.114 4.226 4.340 -0.000 0.000 0.214 78 L C 1.843 178.693 176.870 -0.035 0.000 1.119 78 L CA 0.881 55.520 54.840 -0.334 0.000 0.809 78 L CB -0.126 41.591 42.059 -0.571 0.000 0.933 78 L HN 0.594 nan 8.230 nan 0.000 0.449 79 S N -2.685 112.993 115.700 -0.036 0.000 2.671 79 S HA 0.021 4.491 4.470 -0.000 0.000 0.220 79 S C 1.144 175.761 174.600 0.028 0.000 0.951 79 S CA -0.082 58.132 58.200 0.024 0.000 0.932 79 S CB -0.076 63.128 63.200 0.007 0.000 0.777 79 S HN 0.325 nan 8.310 nan 0.000 0.508 80 D N 0.977 121.387 120.400 0.016 0.000 2.380 80 D HA 0.280 4.920 4.640 -0.000 0.000 0.212 80 D C -0.008 176.334 176.300 0.071 0.000 1.021 80 D CA 0.248 54.268 54.000 0.034 0.000 0.884 80 D CB 0.400 41.206 40.800 0.010 0.000 1.001 80 D HN 0.414 nan 8.370 nan 0.000 0.506 81 I N 2.969 123.600 120.570 0.102 0.000 2.352 81 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 81 I C -2.024 174.195 176.117 0.169 0.000 1.036 81 I CA -1.542 59.850 61.300 0.153 0.000 1.336 81 I CB 1.079 39.209 38.000 0.217 0.000 1.407 81 I HN -0.214 nan 8.210 nan 0.000 0.497 82 P HA 0.047 nan 4.420 nan 0.000 0.273 82 P C -0.368 176.923 177.300 -0.015 0.000 1.250 82 P CA -0.658 62.467 63.100 0.042 0.000 0.793 82 P CB 0.446 32.156 31.700 0.016 0.000 1.011 83 E N 0.482 120.593 120.200 -0.148 0.000 2.383 83 E HA 0.169 4.519 4.350 -0.000 0.000 0.257 83 E C 0.940 177.401 176.600 -0.231 0.000 1.079 83 E CA 0.962 57.145 56.400 -0.361 0.000 0.934 83 E CB -0.635 28.861 29.700 -0.339 0.000 0.978 83 E HN 0.715 nan 8.360 nan 0.000 0.462 84 G N 4.619 113.287 108.800 -0.220 0.000 2.420 84 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 84 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 84 G C 0.497 175.376 174.900 -0.035 0.000 1.117 84 G CA 0.291 45.327 45.100 -0.107 0.000 0.657 84 G HN 0.528 nan 8.290 nan 0.000 0.512 85 K N 0.679 121.071 120.400 -0.013 0.000 2.156 85 K HA 0.519 4.839 4.320 -0.000 0.000 0.242 85 K C 0.091 176.722 176.600 0.051 0.000 1.033 85 K CA 0.132 56.425 56.287 0.010 0.000 0.878 85 K CB 0.145 32.657 32.500 0.020 0.000 1.057 85 K HN 0.315 nan 8.250 nan 0.000 0.505 86 N N -0.101 118.627 118.700 0.047 0.000 2.269 86 N HA 0.410 5.150 4.740 -0.000 0.000 0.304 86 N C -1.606 174.003 175.510 0.165 0.000 1.072 86 N CA -0.607 52.501 53.050 0.096 0.000 0.802 86 N CB 1.184 39.665 38.487 -0.010 0.000 1.348 86 N HN 0.253 nan 8.380 nan 0.000 0.484 87 M N 1.997 121.752 119.600 0.258 0.000 2.456 87 M HA 0.715 5.195 4.480 -0.000 0.000 0.324 87 M C -1.333 175.194 176.300 0.379 0.000 1.124 87 M CA -0.796 54.669 55.300 0.274 0.000 0.959 87 M CB 1.901 34.634 32.600 0.221 0.000 1.692 87 M HN 0.562 nan 8.290 nan 0.000 0.444 88 A N 4.153 127.159 122.820 0.310 0.000 2.249 88 A HA 0.751 5.071 4.320 -0.000 0.000 0.314 88 A C -1.557 176.158 177.584 0.218 0.000 1.290 88 A CA -0.253 51.930 52.037 0.244 0.000 0.893 88 A CB -0.106 19.009 19.000 0.192 0.000 1.165 88 A HN 0.752 nan 8.150 nan 0.000 0.530 89 F N 1.622 121.570 119.950 -0.003 0.000 2.607 89 F HA 0.349 4.876 4.527 -0.000 0.000 0.322 89 F C 0.103 175.905 175.800 0.003 0.000 1.176 89 F CA -0.468 57.534 58.000 0.003 0.000 0.977 89 F CB 1.988 40.991 39.000 0.004 0.000 1.242 89 F HN 0.557 nan 8.300 nan 0.000 0.465 90 K N 4.456 124.880 120.400 0.039 0.000 2.378 90 K HA 0.138 4.458 4.320 -0.000 0.000 0.288 90 K C -1.539 175.213 176.600 0.254 0.000 1.057 90 K CA 0.039 56.370 56.287 0.073 0.000 0.971 90 K CB 0.550 33.026 32.500 -0.041 0.000 0.975 90 K HN 0.605 nan 8.250 nan 0.000 0.475 91 W N 5.185 126.497 121.300 0.020 0.000 2.830 91 W HA 0.284 4.944 4.660 -0.000 0.000 0.335 91 W C -0.225 176.285 176.519 -0.014 0.000 1.043 91 W CA -0.680 56.679 57.345 0.023 0.000 1.239 91 W CB 0.796 30.271 29.460 0.025 0.000 1.378 91 W HN 0.797 nan 8.180 nan 0.000 0.456 92 R N 3.636 123.779 120.500 -0.596 0.000 4.010 92 R HA -0.251 4.089 4.340 -0.000 0.000 0.409 92 R C 1.296 177.412 176.300 -0.307 0.000 1.120 92 R CA 2.032 57.767 56.100 -0.607 0.000 1.244 92 R CB -1.607 28.089 30.300 -1.008 0.000 1.799 92 R HN 1.546 nan 8.270 nan 0.000 0.559 93 G N -0.637 108.051 108.800 -0.186 0.000 2.279 93 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 93 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 93 G C -0.090 174.754 174.900 -0.095 0.000 1.015 93 G CA 0.310 45.339 45.100 -0.118 0.000 0.621 93 G HN 0.100 nan 8.290 nan 0.000 0.506 94 K N 1.907 122.240 120.400 -0.111 0.000 2.262 94 K HA 0.440 4.760 4.320 -0.000 0.000 0.282 94 K C -2.678 173.896 176.600 -0.044 0.000 1.066 94 K CA -1.873 54.370 56.287 -0.073 0.000 0.901 94 K CB 1.580 34.036 32.500 -0.074 0.000 1.089 94 K HN 0.086 nan 8.250 nan 0.000 0.476 95 P HA -0.031 nan 4.420 nan 0.000 0.260 95 P C -0.247 176.766 177.300 -0.479 0.000 1.207 95 P CA -0.062 62.873 63.100 -0.275 0.000 0.780 95 P CB 0.172 31.674 31.700 -0.331 0.000 0.789 96 L N 4.255 125.311 121.223 -0.278 0.000 2.349 96 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 96 L C -1.000 175.650 176.870 -0.366 0.000 1.115 96 L CA -0.089 54.624 54.840 -0.210 0.000 0.820 96 L CB 0.094 42.161 42.059 0.013 0.000 1.135 96 L HN 0.081 nan 8.230 nan 0.000 0.445 97 F N 4.849 124.831 119.950 0.053 0.000 2.434 97 F HA 0.398 4.925 4.527 -0.000 0.000 0.355 97 F C -0.305 175.528 175.800 0.056 0.000 1.115 97 F CA -0.804 57.251 58.000 0.090 0.000 1.010 97 F CB 1.595 40.688 39.000 0.156 0.000 1.234 97 F HN 0.118 nan 8.300 nan 0.000 0.439 98 V N 4.214 124.260 119.914 0.220 0.000 2.368 98 V HA 0.440 4.560 4.120 -0.000 0.000 0.266 98 V C 0.177 176.403 176.094 0.219 0.000 1.045 98 V CA -0.746 61.622 62.300 0.113 0.000 0.899 98 V CB 0.968 32.762 31.823 -0.049 0.000 1.006 98 V HN 0.660 nan 8.190 nan 0.000 0.470 99 R N 2.977 123.615 120.500 0.230 0.000 2.387 99 R HA 0.446 4.786 4.340 -0.000 0.000 0.314 99 R C -0.769 175.635 176.300 0.173 0.000 0.958 99 R CA -0.662 55.561 56.100 0.205 0.000 0.846 99 R CB 1.080 31.496 30.300 0.194 0.000 1.147 99 R HN 0.891 nan 8.270 nan 0.000 0.447 100 H N 2.919 121.989 119.070 0.001 0.000 2.467 100 H HA 0.381 4.937 4.556 -0.000 0.000 0.331 100 H C -0.403 174.802 175.328 -0.204 0.000 1.120 100 H CA -0.571 55.316 56.048 -0.268 0.000 1.270 100 H CB 0.960 30.526 29.762 -0.326 0.000 1.466 100 H HN 0.345 nan 8.280 nan 0.000 0.504 101 R N 1.833 122.330 120.500 -0.006 0.000 2.670 101 R HA 0.267 4.607 4.340 -0.000 0.000 0.289 101 R C -0.330 175.912 176.300 -0.096 0.000 0.965 101 R CA -0.676 55.391 56.100 -0.054 0.000 0.899 101 R CB 2.071 32.346 30.300 -0.042 0.000 1.173 101 R HN 0.742 nan 8.270 nan 0.000 0.456 102 T N -2.097 112.398 114.554 -0.098 0.000 2.708 102 T HA 0.288 4.638 4.350 -0.000 0.000 0.256 102 T C 1.055 175.713 174.700 -0.071 0.000 0.946 102 T CA -0.762 61.273 62.100 -0.108 0.000 1.039 102 T CB 0.742 69.538 68.868 -0.120 0.000 1.557 102 T HN 0.244 nan 8.240 nan 0.000 0.576 103 K N 0.339 120.701 120.400 -0.064 0.000 2.148 103 K HA 0.035 4.355 4.320 -0.000 0.000 0.204 103 K C 1.704 178.284 176.600 -0.033 0.000 1.050 103 K CA 0.890 57.151 56.287 -0.044 0.000 0.942 103 K CB -0.143 32.332 32.500 -0.042 0.000 0.724 103 K HN 0.438 nan 8.250 nan 0.000 0.446 104 K N 0.878 121.257 120.400 -0.035 0.000 2.520 104 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 104 K C 0.376 176.965 176.600 -0.018 0.000 1.035 104 K CA 0.319 56.591 56.287 -0.025 0.000 1.188 104 K CB 0.363 32.846 32.500 -0.029 0.000 0.894 104 K HN 0.141 nan 8.250 nan 0.000 0.497 105 E N -1.184 119.005 120.200 -0.019 0.000 3.293 105 E HA 0.119 4.469 4.350 -0.000 0.000 0.218 105 E C 1.385 177.982 176.600 -0.005 0.000 1.112 105 E CA -0.029 56.365 56.400 -0.010 0.000 1.642 105 E CB 0.219 29.908 29.700 -0.019 0.000 1.630 105 E HN 0.040 nan 8.360 nan 0.000 0.820 106 I N 2.857 123.417 120.570 -0.017 0.000 2.179 106 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 106 I C 1.586 177.697 176.117 -0.010 0.000 1.088 106 I CA 1.666 62.955 61.300 -0.018 0.000 1.357 106 I CB -0.021 37.962 38.000 -0.029 0.000 1.051 106 I HN 0.204 nan 8.210 nan 0.000 0.409 107 D N -0.167 120.230 120.400 -0.004 0.000 2.339 107 D HA -0.145 4.495 4.640 -0.000 0.000 0.217 107 D C 1.805 178.115 176.300 0.017 0.000 1.050 107 D CA 0.253 54.258 54.000 0.008 0.000 0.856 107 D CB -0.143 40.661 40.800 0.008 0.000 0.922 107 D HN 0.476 nan 8.370 nan 0.000 0.518 108 Q N 0.923 120.733 119.800 0.016 0.000 2.269 108 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 108 Q C 1.451 177.478 176.000 0.045 0.000 0.946 108 Q CA 1.137 56.956 55.803 0.027 0.000 0.877 108 Q CB 0.229 28.979 28.738 0.020 0.000 0.963 108 Q HN 0.049 nan 8.270 nan 0.000 0.472 109 E N -0.182 120.041 120.200 0.039 0.000 2.372 109 E HA 0.188 4.538 4.350 -0.000 0.000 0.201 109 E C 1.742 178.361 176.600 0.031 0.000 0.938 109 E CA 0.689 57.118 56.400 0.049 0.000 0.944 109 E CB 0.165 29.893 29.700 0.046 0.000 0.937 109 E HN 0.434 nan 8.360 nan 0.000 0.495 110 A N 1.698 124.517 122.820 -0.002 0.000 1.929 110 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 110 A C 2.129 179.812 177.584 0.165 0.000 1.176 110 A CA 1.474 53.494 52.037 -0.029 0.000 0.628 110 A CB -0.196 18.768 19.000 -0.060 0.000 0.816 110 A HN 0.164 nan 8.150 nan 0.000 0.444 111 A N -0.730 122.155 122.820 0.108 0.000 2.411 111 A HA 0.544 4.864 4.320 -0.000 0.000 0.251 111 A C 0.381 178.020 177.584 0.092 0.000 1.317 111 A CA -0.058 52.042 52.037 0.105 0.000 0.904 111 A CB -0.417 18.624 19.000 0.067 0.000 0.993 111 A HN 0.275 nan 8.150 nan 0.000 0.504 112 V N 1.105 121.084 119.914 0.108 0.000 2.975 112 V HA 0.218 4.338 4.120 -0.000 0.000 0.318 112 V C 0.004 176.165 176.094 0.112 0.000 1.077 112 V CA -1.068 61.292 62.300 0.100 0.000 1.000 112 V CB 1.716 33.601 31.823 0.103 0.000 1.066 112 V HN 0.698 nan 8.190 nan 0.000 0.452 113 E N 3.583 123.840 120.200 0.094 0.000 3.072 113 E HA -0.090 4.260 4.350 -0.000 0.000 0.241 113 E C 0.545 177.198 176.600 0.089 0.000 0.962 113 E CA 0.290 56.739 56.400 0.080 0.000 0.955 113 E CB 0.165 29.910 29.700 0.075 0.000 0.899 113 E HN 0.383 nan 8.360 nan 0.000 0.547 114 V N 3.055 123.013 119.914 0.073 0.000 2.331 114 V HA -0.121 3.999 4.120 -0.000 0.000 0.242 114 V C 1.666 177.792 176.094 0.053 0.000 1.034 114 V CA 1.408 63.755 62.300 0.078 0.000 1.027 114 V CB -0.159 31.659 31.823 -0.009 0.000 0.667 114 V HN 0.612 nan 8.190 nan 0.000 0.457 115 S N -0.095 115.623 115.700 0.030 0.000 2.506 115 S HA 0.271 4.741 4.470 -0.000 0.000 0.245 115 S C 0.436 175.052 174.600 0.026 0.000 1.088 115 S CA -0.116 58.099 58.200 0.024 0.000 1.099 115 S CB -0.255 62.952 63.200 0.011 0.000 0.805 115 S HN 0.373 nan 8.310 nan 0.000 0.461 116 Q N 1.557 121.378 119.800 0.034 0.000 2.943 116 Q HA 0.475 4.815 4.340 -0.000 0.000 0.327 116 Q C -1.152 174.866 176.000 0.029 0.000 0.937 116 Q CA -0.001 55.822 55.803 0.033 0.000 0.914 116 Q CB 0.825 29.587 28.738 0.042 0.000 1.339 116 Q HN 0.435 nan 8.270 nan 0.000 0.417 117 L N -1.015 120.221 121.223 0.021 0.000 2.656 117 L HA 0.473 4.813 4.340 -0.000 0.000 0.252 117 L C 1.016 177.891 176.870 0.010 0.000 1.129 117 L CA -0.437 54.409 54.840 0.009 0.000 0.962 117 L CB 1.371 43.440 42.059 0.015 0.000 1.565 117 L HN 0.035 nan 8.230 nan 0.000 0.389 118 R N -0.441 120.063 120.500 0.006 0.000 2.156 118 R HA 0.166 4.506 4.340 -0.000 0.000 0.207 118 R C -0.728 175.586 176.300 0.023 0.000 1.040 118 R CA 0.451 56.558 56.100 0.012 0.000 1.013 118 R CB 0.244 30.548 30.300 0.007 0.000 0.931 118 R HN 0.518 nan 8.270 nan 0.000 0.465 119 D N 1.342 121.760 120.400 0.030 0.000 2.462 119 D HA 0.181 4.821 4.640 -0.000 0.000 0.245 119 D C -2.471 173.852 176.300 0.040 0.000 1.122 119 D CA -2.119 51.903 54.000 0.037 0.000 0.864 119 D CB 1.579 42.407 40.800 0.045 0.000 1.098 119 D HN -0.103 nan 8.370 nan 0.000 0.541 120 P HA 0.103 nan 4.420 nan 0.000 0.268 120 P C -1.018 176.314 177.300 0.053 0.000 1.485 120 P CA -0.063 63.062 63.100 0.041 0.000 1.102 120 P CB 0.337 32.055 31.700 0.030 0.000 1.501 121 Q N 1.437 121.280 119.800 0.071 0.000 2.305 121 Q HA 0.259 4.599 4.340 -0.000 0.000 0.271 121 Q C -0.552 175.535 176.000 0.146 0.000 1.046 121 Q CA -0.620 55.239 55.803 0.093 0.000 0.798 121 Q CB 2.549 31.332 28.738 0.075 0.000 1.286 121 Q HN 0.570 nan 8.270 nan 0.000 0.435 122 H N 1.811 120.903 119.070 0.038 0.000 2.547 122 H HA 0.035 4.591 4.556 -0.000 0.000 0.362 122 H C 0.310 175.670 175.328 0.052 0.000 1.181 122 H CA -0.214 55.859 56.048 0.042 0.000 1.376 122 H CB 1.335 31.120 29.762 0.037 0.000 1.488 122 H HN 0.747 nan 8.280 nan 0.000 0.583 123 D N 2.602 122.832 120.400 -0.283 0.000 2.178 123 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 123 D C 2.316 178.527 176.300 -0.147 0.000 0.974 123 D CA 0.636 54.522 54.000 -0.191 0.000 0.841 123 D CB 0.292 40.972 40.800 -0.199 0.000 0.953 123 D HN 0.543 nan 8.370 nan 0.000 0.478 124 L N 0.576 121.649 121.223 -0.250 0.000 2.056 124 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 124 L C 1.495 178.396 176.870 0.052 0.000 1.078 124 L CA 1.154 55.972 54.840 -0.037 0.000 0.749 124 L CB -0.225 41.873 42.059 0.066 0.000 0.901 124 L HN 0.083 nan 8.230 nan 0.000 0.433 125 E N -0.741 119.509 120.200 0.084 0.000 2.304 125 E HA 0.027 4.377 4.350 -0.000 0.000 0.212 125 E C 1.241 177.878 176.600 0.062 0.000 1.185 125 E CA -0.056 56.392 56.400 0.079 0.000 1.326 125 E CB 0.306 30.062 29.700 0.093 0.000 1.283 125 E HN 0.293 nan 8.360 nan 0.000 0.440 126 R N 0.002 120.542 120.500 0.065 0.000 2.702 126 R HA 0.133 4.473 4.340 -0.000 0.000 0.223 126 R C -0.325 176.057 176.300 0.137 0.000 0.953 126 R CA 0.537 56.683 56.100 0.076 0.000 1.068 126 R CB 1.496 31.842 30.300 0.077 0.000 1.600 126 R HN 0.238 nan 8.270 nan 0.000 0.602 127 V N -1.159 118.851 119.914 0.161 0.000 2.735 127 V HA 0.468 4.588 4.120 -0.000 0.000 0.310 127 V C 0.588 176.825 176.094 0.238 0.000 1.061 127 V CA -0.992 61.471 62.300 0.272 0.000 0.913 127 V CB 2.251 34.210 31.823 0.227 0.000 1.005 127 V HN -0.065 nan 8.190 nan 0.000 0.428 128 K N 1.002 121.608 120.400 0.343 0.000 2.148 128 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 128 K C 0.487 177.214 176.600 0.211 0.000 1.050 128 K CA 1.090 57.513 56.287 0.227 0.000 0.942 128 K CB 0.115 32.737 32.500 0.204 0.000 0.724 128 K HN 0.608 nan 8.250 nan 0.000 0.446 129 K N -0.279 120.308 120.400 0.312 0.000 2.464 129 K HA 0.198 4.518 4.320 -0.000 0.000 0.253 129 K C -2.288 174.426 176.600 0.190 0.000 0.933 129 K CA -1.814 54.644 56.287 0.285 0.000 0.801 129 K CB 2.209 35.008 32.500 0.498 0.000 1.271 129 K HN -0.337 nan 8.250 nan 0.000 0.430 130 P HA -0.139 nan 4.420 nan 0.000 0.216 130 P C 0.833 178.122 177.300 -0.018 0.000 1.150 130 P CA 1.019 64.144 63.100 0.041 0.000 0.837 130 P CB 0.395 32.109 31.700 0.023 0.000 0.786 131 E N -1.656 118.497 120.200 -0.078 0.000 2.153 131 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 131 E C -0.212 176.067 176.600 -0.535 0.000 0.988 131 E CA 0.596 56.810 56.400 -0.310 0.000 0.811 131 E CB -0.009 29.437 29.700 -0.424 0.000 0.746 131 E HN 0.290 nan 8.360 nan 0.000 0.466 132 W N 0.066 121.276 121.300 -0.150 0.000 2.475 132 W HA 0.414 5.074 4.660 -0.000 0.000 0.317 132 W C -0.923 175.504 176.519 -0.152 0.000 1.046 132 W CA -0.763 56.427 57.345 -0.259 0.000 1.215 132 W CB 1.646 30.828 29.460 -0.464 0.000 1.335 132 W HN -0.324 nan 8.180 nan 0.000 0.471 133 V N 6.934 126.932 119.914 0.140 0.000 2.380 133 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 133 V C -0.875 175.254 176.094 0.059 0.000 1.015 133 V CA -0.787 61.570 62.300 0.095 0.000 0.834 133 V CB 0.479 32.369 31.823 0.111 0.000 1.009 133 V HN 0.405 nan 8.190 nan 0.000 0.428 134 I N 8.136 128.656 120.570 -0.084 0.000 2.378 134 I HA 0.722 4.892 4.170 -0.000 0.000 0.291 134 I C -0.618 175.520 176.117 0.035 0.000 0.992 134 I CA -0.504 60.721 61.300 -0.125 0.000 1.154 134 I CB 1.694 39.430 38.000 -0.439 0.000 1.315 134 I HN 0.567 nan 8.210 nan 0.000 0.448 135 L N 4.850 126.102 121.223 0.048 0.000 2.505 135 L HA 0.700 5.040 4.340 -0.000 0.000 0.259 135 L C -0.865 176.025 176.870 0.033 0.000 0.952 135 L CA -0.856 54.017 54.840 0.056 0.000 0.840 135 L CB 1.215 43.289 42.059 0.025 0.000 1.358 135 L HN 0.391 nan 8.230 nan 0.000 0.409 136 I N 0.831 121.423 120.570 0.037 0.000 2.441 136 I HA 0.477 4.647 4.170 -0.000 0.000 0.287 136 I C 1.294 177.393 176.117 -0.030 0.000 1.049 136 I CA -0.141 61.184 61.300 0.042 0.000 1.381 136 I CB 1.107 39.216 38.000 0.181 0.000 1.409 136 I HN 0.929 nan 8.210 nan 0.000 0.523 137 G N 6.218 114.971 108.800 -0.077 0.000 3.353 137 G HA2 0.358 4.318 3.960 -0.000 0.000 0.247 137 G HA3 0.358 4.318 3.960 -0.000 0.000 0.247 137 G C -0.002 174.881 174.900 -0.029 0.000 1.025 137 G CA -0.120 44.985 45.100 0.010 0.000 1.863 137 G HN 0.396 nan 8.290 nan 0.000 0.635 138 V N 0.364 120.245 119.914 -0.055 0.000 2.407 138 V HA 0.246 4.366 4.120 -0.000 0.000 0.291 138 V C 0.257 176.324 176.094 -0.046 0.000 1.018 138 V CA -1.576 60.706 62.300 -0.031 0.000 0.842 138 V CB 1.161 32.978 31.823 -0.011 0.000 0.996 138 V HN 0.340 nan 8.190 nan 0.000 0.426 139 C N 5.377 124.673 119.300 -0.006 0.000 2.482 139 C HA 0.372 4.832 4.460 -0.000 0.000 0.378 139 C C 1.627 176.682 174.990 0.109 0.000 1.284 139 C CA 0.109 59.164 59.018 0.061 0.000 1.826 139 C CB -0.180 27.664 27.740 0.173 0.000 2.473 139 C HN 1.022 nan 8.230 nan 0.000 0.562 140 T N 3.055 117.678 114.554 0.114 0.000 4.029 140 T HA 0.095 4.445 4.350 -0.000 0.000 0.226 140 T C 0.733 175.538 174.700 0.175 0.000 0.838 140 T CA 0.451 62.617 62.100 0.109 0.000 0.907 140 T CB -0.747 68.169 68.868 0.079 0.000 1.296 140 T HN 0.979 nan 8.240 nan 0.000 0.711 141 H N 0.110 119.220 119.070 0.068 0.000 1.855 141 H HA 0.299 4.855 4.556 -0.000 0.000 0.178 141 H C 0.552 175.916 175.328 0.061 0.000 0.923 141 H CA -0.198 55.890 56.048 0.067 0.000 0.993 141 H CB 0.520 30.338 29.762 0.093 0.000 1.078 141 H HN 0.303 nan 8.280 nan 0.000 0.349 142 L N -0.069 121.122 121.223 -0.053 0.000 3.227 142 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 142 L C 1.087 177.962 176.870 0.009 0.000 1.161 142 L CA 1.438 56.227 54.840 -0.086 0.000 1.048 142 L CB 1.108 43.146 42.059 -0.034 0.000 1.541 142 L HN 0.723 nan 8.230 nan 0.000 0.590 143 G N -0.110 108.717 108.800 0.045 0.000 2.184 143 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.206 143 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.206 143 G C 0.485 175.399 174.900 0.022 0.000 0.995 143 G CA 0.082 45.197 45.100 0.024 0.000 0.651 143 G HN 0.249 nan 8.290 nan 0.000 0.511 144 c N 0.238 118.859 118.600 0.036 0.000 2.639 144 c HA 0.582 5.152 4.570 -0.000 0.000 0.360 144 c C 1.191 175.300 174.090 0.032 0.000 1.351 144 c CA -0.388 55.952 56.329 0.019 0.000 2.408 144 c CB 1.130 43.636 42.510 -0.006 0.000 2.517 144 c HN 0.427 nan 8.230 nan 0.000 0.696 145 V N 3.036 122.974 119.914 0.041 0.000 2.370 145 V HA 0.308 4.428 4.120 -0.000 0.000 0.283 145 V C -2.173 174.004 176.094 0.138 0.000 1.023 145 V CA -1.141 61.218 62.300 0.098 0.000 0.857 145 V CB 1.097 32.985 31.823 0.109 0.000 0.985 145 V HN 0.772 nan 8.190 nan 0.000 0.443 146 P HA 0.319 nan 4.420 nan 0.000 0.276 146 P C -0.259 177.161 177.300 0.201 0.000 1.230 146 P CA -0.253 62.947 63.100 0.166 0.000 0.776 146 P CB 0.517 32.302 31.700 0.143 0.000 0.888 147 I N 1.722 122.379 120.570 0.144 0.000 2.598 147 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 147 I C 1.050 177.200 176.117 0.054 0.000 1.140 147 I CA -0.160 61.200 61.300 0.101 0.000 1.420 147 I CB 0.271 38.345 38.000 0.123 0.000 1.387 147 I HN 0.356 nan 8.210 nan 0.000 0.553 148 A N 5.457 128.186 122.820 -0.152 0.000 2.462 148 A HA 0.117 4.437 4.320 -0.000 0.000 0.243 148 A C 1.299 178.717 177.584 -0.277 0.000 1.076 148 A CA 0.246 52.049 52.037 -0.390 0.000 0.773 148 A CB 0.010 18.737 19.000 -0.456 0.000 1.010 148 A HN 1.053 nan 8.150 nan 0.000 0.493 149 N N -0.955 117.498 118.700 -0.411 0.000 2.927 149 N HA -0.260 4.480 4.740 -0.000 0.000 0.220 149 N C 0.687 176.149 175.510 -0.080 0.000 0.845 149 N CA 1.029 53.946 53.050 -0.222 0.000 1.089 149 N CB -1.199 37.194 38.487 -0.158 0.000 0.994 149 N HN 1.220 nan 8.380 nan 0.000 0.616 150 A N 0.161 122.976 122.820 -0.009 0.000 2.281 150 A HA 0.558 4.878 4.320 -0.000 0.000 0.271 150 A C 1.291 178.939 177.584 0.107 0.000 1.196 150 A CA 1.314 53.392 52.037 0.069 0.000 0.807 150 A CB -0.253 18.846 19.000 0.165 0.000 1.138 150 A HN 1.332 nan 8.150 nan 0.000 0.506 151 G N -1.257 107.539 108.800 -0.007 0.000 2.615 151 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 151 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 151 G C 0.032 174.949 174.900 0.028 0.000 1.339 151 G CA 0.329 45.420 45.100 -0.015 0.000 0.884 151 G HN 0.661 nan 8.290 nan 0.000 0.559 152 D N -0.833 119.625 120.400 0.096 0.000 2.323 152 D HA 0.126 4.766 4.640 -0.000 0.000 0.218 152 D C 2.346 178.576 176.300 -0.117 0.000 0.973 152 D CA 0.779 54.720 54.000 -0.098 0.000 0.890 152 D CB 0.142 40.769 40.800 -0.288 0.000 1.011 152 D HN 0.245 nan 8.370 nan 0.000 0.499 153 F N 1.132 121.077 119.950 -0.009 0.000 2.186 153 F HA 0.078 4.605 4.527 -0.000 0.000 0.299 153 F C 1.580 177.388 175.800 0.014 0.000 1.090 153 F CA 1.238 59.244 58.000 0.010 0.000 1.307 153 F CB 0.108 39.139 39.000 0.052 0.000 1.019 153 F HN 0.010 nan 8.300 nan 0.000 0.489 154 G N -0.186 108.729 108.800 0.191 0.000 2.842 154 G HA2 0.139 4.099 3.960 -0.000 0.000 0.242 154 G HA3 0.139 4.099 3.960 -0.000 0.000 0.242 154 G C 0.345 175.285 174.900 0.066 0.000 1.135 154 G CA -0.059 45.091 45.100 0.083 0.000 1.048 154 G HN 0.786 nan 8.290 nan 0.000 0.530 155 G N -0.772 108.065 108.800 0.062 0.000 3.584 155 G HA2 0.526 4.486 3.960 -0.000 0.000 0.152 155 G HA3 0.526 4.486 3.960 -0.000 0.000 0.152 155 G C -0.320 174.413 174.900 -0.279 0.000 1.298 155 G CA 0.347 45.423 45.100 -0.040 0.000 0.935 155 G HN 0.761 nan 8.290 nan 0.000 0.516 156 Y N -1.101 119.318 120.300 0.199 0.000 2.571 156 Y HA 0.687 5.236 4.550 -0.000 0.000 0.341 156 Y C -1.711 174.410 175.900 0.369 0.000 1.076 156 Y CA -1.085 57.138 58.100 0.206 0.000 1.029 156 Y CB 2.453 40.999 38.460 0.143 0.000 1.308 156 Y HN 0.343 nan 8.280 nan 0.000 0.461 157 Y N 1.355 121.839 120.300 0.307 0.000 2.401 157 Y HA 0.567 5.117 4.550 -0.000 0.000 0.330 157 Y C -1.433 174.549 175.900 0.138 0.000 1.071 157 Y CA -1.525 56.668 58.100 0.155 0.000 1.049 157 Y CB 1.149 39.641 38.460 0.053 0.000 1.239 157 Y HN 0.821 nan 8.280 nan 0.000 0.437 158 C N 9.095 128.178 119.300 -0.362 0.000 2.325 158 C HA 0.417 4.877 4.460 -0.000 0.000 0.347 158 C C -1.358 173.166 174.990 -0.777 0.000 1.263 158 C CA -1.283 57.514 59.018 -0.368 0.000 1.806 158 C CB 0.622 28.328 27.740 -0.056 0.000 2.405 158 C HN 0.736 nan 8.230 nan 0.000 0.537 159 P HA 0.118 nan 4.420 nan 0.000 0.255 159 P C 0.767 177.914 177.300 -0.255 0.000 1.301 159 P CA 0.364 63.218 63.100 -0.409 0.000 0.817 159 P CB -0.022 31.557 31.700 -0.203 0.000 1.259 160 c N -0.442 117.996 118.600 -0.269 0.000 6.995 160 c HA 0.104 4.674 4.570 -0.000 0.000 0.211 160 c C 1.946 175.822 174.090 -0.358 0.000 1.818 160 c CA 0.623 56.741 56.329 -0.352 0.000 1.720 160 c CB -1.497 40.790 42.510 -0.372 0.000 1.882 160 c HN 0.293 nan 8.230 nan 0.000 0.332 161 H N 0.094 119.178 119.070 0.024 0.000 2.537 161 H HA 0.384 4.940 4.556 -0.000 0.000 0.295 161 H C 0.929 176.263 175.328 0.010 0.000 1.054 161 H CA 0.602 56.680 56.048 0.049 0.000 1.156 161 H CB -0.587 29.259 29.762 0.140 0.000 1.468 161 H HN 0.763 nan 8.280 nan 0.000 0.551 162 G N 1.046 109.854 108.800 0.014 0.000 2.587 162 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.245 162 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.245 162 G C -0.410 174.473 174.900 -0.028 0.000 0.959 162 G CA 0.081 45.191 45.100 0.017 0.000 1.268 162 G HN 0.330 nan 8.290 nan 0.000 0.448 163 S N 2.468 118.080 115.700 -0.146 0.000 2.605 163 S HA 0.527 4.997 4.470 -0.000 0.000 0.308 163 S C -0.170 174.192 174.600 -0.397 0.000 1.113 163 S CA -0.781 57.269 58.200 -0.250 0.000 1.049 163 S CB 0.856 63.925 63.200 -0.218 0.000 1.001 163 S HN 0.554 nan 8.310 nan 0.000 0.480 164 H N 2.939 121.846 119.070 -0.271 0.000 2.517 164 H HA 0.365 4.921 4.556 -0.000 0.000 0.317 164 H C -1.126 173.913 175.328 -0.483 0.000 1.080 164 H CA -0.019 55.951 56.048 -0.130 0.000 1.301 164 H CB 0.850 30.690 29.762 0.129 0.000 1.425 164 H HN 0.519 nan 8.280 nan 0.000 0.471 165 Y N 1.339 121.750 120.300 0.184 0.000 2.485 165 Y HA 0.099 4.649 4.550 -0.000 0.000 0.345 165 Y C 0.835 176.815 175.900 0.134 0.000 0.998 165 Y CA -1.001 57.158 58.100 0.098 0.000 1.059 165 Y CB 1.327 39.893 38.460 0.178 0.000 1.234 165 Y HN 0.626 nan 8.280 nan 0.000 0.461 166 D N 0.656 121.189 120.400 0.222 0.000 2.507 166 D HA 0.275 4.915 4.640 -0.000 0.000 0.280 166 D C 0.970 177.410 176.300 0.234 0.000 1.219 166 D CA -0.129 53.992 54.000 0.202 0.000 1.085 166 D CB 0.979 41.852 40.800 0.122 0.000 1.134 166 D HN 0.595 nan 8.370 nan 0.000 0.583 167 A N -0.094 122.818 122.820 0.154 0.000 1.933 167 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 167 A C 2.275 179.962 177.584 0.171 0.000 1.175 167 A CA 2.022 54.133 52.037 0.123 0.000 0.628 167 A CB -0.877 18.162 19.000 0.064 0.000 0.814 167 A HN 0.504 nan 8.150 nan 0.000 0.444 168 S N -1.982 113.805 115.700 0.145 0.000 2.423 168 S HA 0.200 4.670 4.470 -0.000 0.000 0.231 168 S C 1.477 176.168 174.600 0.152 0.000 1.014 168 S CA 1.735 60.013 58.200 0.129 0.000 0.965 168 S CB -0.265 62.989 63.200 0.089 0.000 0.785 168 S HN 1.779 nan 8.310 nan 0.000 0.495 169 G N 0.571 109.489 108.800 0.198 0.000 2.179 169 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 169 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 169 G C 0.029 175.023 174.900 0.156 0.000 0.990 169 G CA -0.193 44.984 45.100 0.128 0.000 0.646 169 G HN 0.506 nan 8.290 nan 0.000 0.517 170 R N -0.177 120.434 120.500 0.186 0.000 2.543 170 R HA 0.427 4.766 4.340 -0.000 0.000 0.277 170 R C 0.554 176.997 176.300 0.239 0.000 1.074 170 R CA -0.509 55.695 56.100 0.173 0.000 1.076 170 R CB 0.835 31.187 30.300 0.088 0.000 0.993 170 R HN 0.288 nan 8.270 nan 0.000 0.459 171 I N 4.043 124.739 120.570 0.210 0.000 2.574 171 I HA -0.068 4.102 4.170 -0.000 0.000 0.291 171 I C 0.901 176.919 176.117 -0.165 0.000 1.131 171 I CA 0.539 61.839 61.300 -0.000 0.000 1.352 171 I CB 0.132 38.167 38.000 0.059 0.000 1.431 171 I HN 0.519 nan 8.210 nan 0.000 0.543 172 R N 5.642 125.925 120.500 -0.363 0.000 2.064 172 R HA 0.260 4.600 4.340 -0.000 0.000 0.221 172 R C 0.275 176.373 176.300 -0.336 0.000 1.136 172 R CA 0.716 56.494 56.100 -0.538 0.000 0.980 172 R CB -0.185 29.257 30.300 -1.429 0.000 0.876 172 R HN 0.486 nan 8.270 nan 0.000 0.437 173 K N -0.471 119.779 120.400 -0.250 0.000 2.435 173 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 173 K C -0.421 176.180 176.600 0.002 0.000 0.954 173 K CA 0.007 56.290 56.287 -0.007 0.000 0.820 173 K CB 2.764 35.367 32.500 0.172 0.000 1.292 173 K HN 0.305 nan 8.250 nan 0.000 0.436 174 G N 1.777 110.595 108.800 0.030 0.000 2.631 174 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.504 174 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.504 174 G C -2.975 171.876 174.900 -0.082 0.000 1.306 174 G CA -1.128 43.969 45.100 -0.005 0.000 0.897 174 G HN 0.422 nan 8.290 nan 0.000 0.520 175 P HA 0.664 nan 4.420 nan 0.000 0.270 175 P C -0.502 176.537 177.300 -0.435 0.000 1.551 175 P CA 0.360 63.330 63.100 -0.217 0.000 1.049 175 P CB 1.002 32.593 31.700 -0.181 0.000 1.397 176 A N 5.144 127.835 122.820 -0.215 0.000 2.513 176 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 176 A C -2.214 175.376 177.584 0.010 0.000 1.052 176 A CA -0.930 51.047 52.037 -0.100 0.000 0.714 176 A CB 1.336 20.325 19.000 -0.019 0.000 1.279 176 A HN 0.199 nan 8.150 nan 0.000 0.397 177 P HA 0.105 nan 4.420 nan 0.000 0.217 177 P C 0.137 177.471 177.300 0.056 0.000 1.154 177 P CA 0.881 64.013 63.100 0.053 0.000 0.841 177 P CB 0.167 31.905 31.700 0.064 0.000 0.788 178 L N -0.281 120.988 121.223 0.077 0.000 2.333 178 L HA 0.331 4.671 4.340 -0.000 0.000 0.263 178 L C 0.661 177.596 176.870 0.110 0.000 1.014 178 L CA -1.061 53.825 54.840 0.076 0.000 0.820 178 L CB 1.392 43.488 42.059 0.061 0.000 1.352 178 L HN -0.186 nan 8.230 nan 0.000 0.421 179 N N 0.900 119.662 118.700 0.103 0.000 2.260 179 N HA 0.153 4.893 4.740 -0.000 0.000 0.230 179 N C -0.413 175.133 175.510 0.061 0.000 1.323 179 N CA -0.453 52.675 53.050 0.129 0.000 0.897 179 N CB 0.430 38.974 38.487 0.095 0.000 1.146 179 N HN 0.352 nan 8.380 nan 0.000 0.460 180 L N 0.760 121.949 121.223 -0.058 0.000 2.485 180 L HA -0.030 4.310 4.340 -0.000 0.000 0.275 180 L C 1.187 178.009 176.870 -0.079 0.000 1.207 180 L CA 0.411 55.125 54.840 -0.209 0.000 0.855 180 L CB 0.154 41.926 42.059 -0.477 0.000 1.114 180 L HN 0.347 nan 8.230 nan 0.000 0.485 181 E N 2.015 122.185 120.200 -0.050 0.000 2.417 181 E HA 0.059 4.408 4.350 -0.000 0.000 0.261 181 E C -0.966 175.657 176.600 0.038 0.000 1.000 181 E CA -0.141 56.266 56.400 0.012 0.000 0.919 181 E CB 0.956 30.678 29.700 0.036 0.000 0.955 181 E HN 0.235 nan 8.360 nan 0.000 0.455 182 V N 7.513 127.460 119.914 0.054 0.000 2.328 182 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 182 V C -1.598 174.532 176.094 0.060 0.000 1.021 182 V CA -1.449 60.906 62.300 0.092 0.000 0.838 182 V CB 1.034 32.908 31.823 0.085 0.000 0.999 182 V HN 0.652 nan 8.190 nan 0.000 0.447 183 P HA 0.201 nan 4.420 nan 0.000 0.274 183 P C -0.287 176.946 177.300 -0.111 0.000 1.256 183 P CA -0.406 62.743 63.100 0.082 0.000 0.795 183 P CB 0.795 32.550 31.700 0.092 0.000 1.038 184 S N 0.585 116.242 115.700 -0.072 0.000 2.400 184 S HA 0.424 4.894 4.470 -0.000 0.000 0.295 184 S C -0.776 173.776 174.600 -0.080 0.000 1.113 184 S CA -0.462 57.636 58.200 -0.169 0.000 1.064 184 S CB -1.316 61.841 63.200 -0.071 0.000 0.990 184 S HN 0.341 nan 8.310 nan 0.000 0.502 185 Y N 1.570 121.850 120.300 -0.033 0.000 2.605 185 Y HA 0.843 5.393 4.550 -0.000 0.000 0.343 185 Y C -0.550 175.315 175.900 -0.058 0.000 1.036 185 Y CA -1.627 56.441 58.100 -0.054 0.000 1.065 185 Y CB 0.962 39.383 38.460 -0.064 0.000 1.288 185 Y HN 0.582 nan 8.280 nan 0.000 0.481 186 E N 1.592 121.902 120.200 0.185 0.000 2.363 186 E HA 0.506 4.856 4.350 -0.000 0.000 0.281 186 E C -2.132 174.473 176.600 0.010 0.000 0.953 186 E CA -0.926 55.484 56.400 0.016 0.000 0.778 186 E CB 2.199 31.857 29.700 -0.069 0.000 1.220 186 E HN 0.648 nan 8.360 nan 0.000 0.431 187 F N -0.282 119.619 119.950 -0.082 0.000 2.507 187 F HA 0.605 5.132 4.527 -0.000 0.000 0.325 187 F C 0.268 176.013 175.800 -0.092 0.000 1.116 187 F CA -0.970 56.942 58.000 -0.146 0.000 0.930 187 F CB 2.076 40.913 39.000 -0.271 0.000 1.146 187 F HN 0.313 nan 8.300 nan 0.000 0.447 188 T N -0.100 114.495 114.554 0.069 0.000 3.069 188 T HA 0.319 4.669 4.350 -0.000 0.000 0.252 188 T C 0.306 175.043 174.700 0.062 0.000 1.053 188 T CA 0.057 62.170 62.100 0.023 0.000 0.964 188 T CB -0.109 68.754 68.868 -0.008 0.000 1.005 188 T HN 0.576 nan 8.240 nan 0.000 0.532 189 S N 1.252 117.018 115.700 0.110 0.000 2.790 189 S HA 0.300 4.770 4.470 -0.000 0.000 0.292 189 S C -0.616 174.029 174.600 0.075 0.000 1.197 189 S CA -0.766 57.480 58.200 0.077 0.000 0.851 189 S CB 1.392 64.603 63.200 0.019 0.000 1.217 189 S HN 0.464 nan 8.310 nan 0.000 0.526 190 D N -0.119 120.305 120.400 0.040 0.000 2.328 190 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 190 D C 0.445 176.723 176.300 -0.036 0.000 1.072 190 D CA 0.082 54.096 54.000 0.024 0.000 0.850 190 D CB -0.011 40.834 40.800 0.075 0.000 0.922 190 D HN 0.518 nan 8.370 nan 0.000 0.516 191 D N -0.980 119.376 120.400 -0.073 0.000 2.530 191 D HA 0.057 4.697 4.640 -0.000 0.000 0.253 191 D C -0.063 176.156 176.300 -0.135 0.000 1.338 191 D CA -0.275 53.667 54.000 -0.096 0.000 0.806 191 D CB 0.116 40.890 40.800 -0.044 0.000 1.160 191 D HN 0.160 nan 8.370 nan 0.000 0.514 192 M N 1.737 121.251 119.600 -0.144 0.000 2.326 192 M HA 0.446 4.926 4.480 -0.000 0.000 0.292 192 M C -2.262 173.948 176.300 -0.151 0.000 1.081 192 M CA -0.789 54.430 55.300 -0.135 0.000 0.919 192 M CB 3.117 35.675 32.600 -0.071 0.000 1.634 192 M HN -0.100 nan 8.290 nan 0.000 0.451 193 V N 6.158 125.956 119.914 -0.193 0.000 2.777 193 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 193 V C -1.710 174.282 176.094 -0.171 0.000 1.112 193 V CA -0.454 61.738 62.300 -0.180 0.000 0.917 193 V CB 2.566 34.192 31.823 -0.328 0.000 1.018 193 V HN 0.835 nan 8.190 nan 0.000 0.426 194 I N 6.532 127.038 120.570 -0.106 0.000 2.406 194 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 194 I C -0.162 175.903 176.117 -0.087 0.000 0.999 194 I CA -0.856 60.392 61.300 -0.088 0.000 1.124 194 I CB 2.119 40.099 38.000 -0.033 0.000 1.289 194 I HN 0.497 nan 8.210 nan 0.000 0.441 195 V N 3.406 123.225 119.914 -0.158 0.000 2.247 195 V HA 0.812 4.932 4.120 -0.000 0.000 0.262 195 V C 0.447 176.601 176.094 0.101 0.000 1.096 195 V CA -0.319 61.873 62.300 -0.179 0.000 0.895 195 V CB -0.109 31.272 31.823 -0.737 0.000 1.141 195 V HN 0.801 nan 8.190 nan 0.000 0.478 196 G N 0.000 108.871 108.800 0.118 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.196 45.100 0.160 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925