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 1u1e_1_F DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.567 174.600 -0.055 0.000 1.055 4 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 4 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 5 D N 1.312 121.671 120.400 -0.068 0.000 2.348 5 D HA 0.162 4.802 4.640 0.000 0.000 0.211 5 D C 0.946 177.142 176.300 -0.173 0.000 0.998 5 D CA 1.226 55.167 54.000 -0.100 0.000 0.873 5 D CB 0.503 41.257 40.800 -0.077 0.000 0.925 5 D HN 0.533 nan 8.370 nan 0.000 0.524 6 V N -3.251 116.566 119.914 -0.161 0.000 3.126 6 V HA 0.429 4.549 4.120 0.000 0.000 0.314 6 V C 0.879 176.878 176.094 -0.158 0.000 1.138 6 V CA -0.937 61.225 62.300 -0.229 0.000 1.034 6 V CB 1.273 33.020 31.823 -0.126 0.000 1.075 6 V HN -0.139 nan 8.190 nan 0.000 0.442 7 F N -0.587 119.291 119.950 -0.120 0.000 2.367 7 F HA 0.047 4.574 4.527 0.000 0.000 0.298 7 F C 1.997 177.505 175.800 -0.486 0.000 1.094 7 F CA 1.770 59.593 58.000 -0.294 0.000 1.409 7 F CB 0.187 38.988 39.000 -0.331 0.000 1.064 7 F HN 0.721 nan 8.300 nan 0.000 0.528 8 H N -1.986 117.124 119.070 0.067 0.000 2.824 8 H HA 0.193 4.749 4.556 0.000 0.000 0.238 8 H C 1.836 177.147 175.328 -0.028 0.000 0.931 8 H CA 0.149 56.198 56.048 0.002 0.000 1.090 8 H CB 0.073 29.788 29.762 -0.080 0.000 1.433 8 H HN -0.018 nan 8.280 nan 0.000 0.437 9 L N 0.060 121.299 121.223 0.027 0.000 2.291 9 L HA 0.118 4.458 4.340 0.000 0.000 0.214 9 L C 1.144 178.106 176.870 0.154 0.000 1.120 9 L CA 0.882 55.761 54.840 0.065 0.000 0.799 9 L CB -0.291 41.765 42.059 -0.004 0.000 0.925 9 L HN 0.576 nan 8.230 nan 0.000 0.446 10 G N 1.176 109.990 108.800 0.024 0.000 2.246 10 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 10 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 10 G C -0.169 174.775 174.900 0.074 0.000 1.055 10 G CA 0.084 45.190 45.100 0.010 0.000 0.851 10 G HN 0.260 nan 8.290 nan 0.000 0.500 11 L N -0.008 121.233 121.223 0.031 0.000 2.341 11 L HA 0.837 5.177 4.340 0.000 0.000 0.267 11 L C 0.735 177.600 176.870 -0.008 0.000 1.009 11 L CA -0.602 54.251 54.840 0.021 0.000 0.819 11 L CB 2.363 44.438 42.059 0.027 0.000 1.323 11 L HN 0.335 nan 8.230 nan 0.000 0.425 12 T N -2.863 111.685 114.554 -0.010 0.000 2.950 12 T HA 0.350 4.700 4.350 0.000 0.000 0.288 12 T C 0.672 175.360 174.700 -0.019 0.000 1.035 12 T CA -0.788 61.300 62.100 -0.020 0.000 1.028 12 T CB 2.159 71.016 68.868 -0.018 0.000 1.109 12 T HN 0.512 nan 8.240 nan 0.000 0.514 13 K N 0.592 120.978 120.400 -0.023 0.000 2.103 13 K HA -0.136 4.184 4.320 0.000 0.000 0.207 13 K C 2.229 178.819 176.600 -0.018 0.000 1.048 13 K CA 1.575 57.850 56.287 -0.021 0.000 0.930 13 K CB -0.345 32.142 32.500 -0.023 0.000 0.716 13 K HN 0.684 nan 8.250 nan 0.000 0.444 14 N N 0.277 118.967 118.700 -0.017 0.000 2.223 14 N HA -0.172 4.568 4.740 0.000 0.000 0.185 14 N C 0.745 176.246 175.510 -0.016 0.000 1.016 14 N CA 1.338 54.379 53.050 -0.016 0.000 0.863 14 N CB -0.040 38.438 38.487 -0.015 0.000 0.983 14 N HN 0.225 nan 8.380 nan 0.000 0.429 15 D N 0.744 121.135 120.400 -0.015 0.000 2.182 15 D HA -0.134 4.506 4.640 0.000 0.000 0.201 15 D C 1.818 178.110 176.300 -0.014 0.000 0.986 15 D CA 0.697 54.687 54.000 -0.016 0.000 0.847 15 D CB -0.096 40.698 40.800 -0.011 0.000 0.942 15 D HN 0.280 nan 8.370 nan 0.000 0.467 16 L N 0.167 121.382 121.223 -0.012 0.000 2.313 16 L HA 0.018 4.358 4.340 0.000 0.000 0.214 16 L C 0.852 177.713 176.870 -0.015 0.000 1.119 16 L CA 0.607 55.440 54.840 -0.013 0.000 0.809 16 L CB -0.308 41.740 42.059 -0.017 0.000 0.933 16 L HN 0.003 nan 8.230 nan 0.000 0.449 17 Q N -0.457 119.334 119.800 -0.015 0.000 2.481 17 Q HA -0.282 4.058 4.340 0.000 0.000 0.272 17 Q C 1.048 177.039 176.000 -0.015 0.000 1.157 17 Q CA 0.408 56.203 55.803 -0.014 0.000 0.935 17 Q CB -2.142 26.589 28.738 -0.012 0.000 1.338 17 Q HN 0.629 nan 8.270 nan 0.000 0.494 18 G N -1.938 106.851 108.800 -0.018 0.000 2.141 18 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 18 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 18 G C 0.218 175.102 174.900 -0.027 0.000 0.984 18 G CA 0.128 45.216 45.100 -0.020 0.000 0.660 18 G HN 1.061 nan 8.290 nan 0.000 0.525 19 A N 0.236 123.037 122.820 -0.031 0.000 2.462 19 A HA 0.665 4.985 4.320 0.000 0.000 0.243 19 A C 1.438 178.983 177.584 -0.064 0.000 1.076 19 A CA 1.632 53.643 52.037 -0.044 0.000 0.773 19 A CB 0.328 19.303 19.000 -0.041 0.000 1.010 19 A HN 1.624 nan 8.150 nan 0.000 0.493 20 T N -0.011 114.494 114.554 -0.081 0.000 3.058 20 T HA 0.384 4.734 4.350 0.000 0.000 0.278 20 T C 0.035 174.630 174.700 -0.175 0.000 0.974 20 T CA 0.016 62.051 62.100 -0.109 0.000 0.893 20 T CB -0.432 68.393 68.868 -0.071 0.000 1.138 20 T HN 0.462 nan 8.240 nan 0.000 0.529 21 L N 1.872 122.998 121.223 -0.162 0.000 2.362 21 L HA 0.861 5.201 4.340 0.000 0.000 0.275 21 L C -1.187 175.564 176.870 -0.199 0.000 0.998 21 L CA -0.886 53.837 54.840 -0.194 0.000 0.820 21 L CB 1.792 43.784 42.059 -0.112 0.000 1.270 21 L HN 0.256 nan 8.230 nan 0.000 0.415 22 A N 5.716 128.367 122.820 -0.282 0.000 2.371 22 A HA 0.714 5.034 4.320 0.000 0.000 0.311 22 A C -1.008 176.535 177.584 -0.069 0.000 1.068 22 A CA -0.516 51.417 52.037 -0.172 0.000 0.744 22 A CB 1.080 19.950 19.000 -0.218 0.000 1.239 22 A HN 0.658 nan 8.150 nan 0.000 0.435 23 I N 2.495 123.061 120.570 -0.007 0.000 2.315 23 I HA 0.359 4.529 4.170 0.000 0.000 0.291 23 I C -0.172 175.984 176.117 0.065 0.000 1.006 23 I CA -0.515 60.801 61.300 0.027 0.000 1.265 23 I CB 1.770 39.776 38.000 0.010 0.000 1.387 23 I HN 0.448 nan 8.210 nan 0.000 0.475 24 V N 5.823 125.794 119.914 0.094 0.000 2.276 24 V HA 0.503 4.623 4.120 0.000 0.000 0.268 24 V C -2.514 173.629 176.094 0.082 0.000 1.032 24 V CA -1.902 60.469 62.300 0.118 0.000 0.810 24 V CB 0.239 32.174 31.823 0.187 0.000 1.060 24 V HN 0.450 nan 8.190 nan 0.000 0.446 25 P HA 0.307 nan 4.420 nan 0.000 0.276 25 P C 0.992 178.317 177.300 0.042 0.000 1.252 25 P CA 0.253 63.375 63.100 0.037 0.000 0.802 25 P CB 1.799 33.508 31.700 0.015 0.000 1.035 26 G N -0.160 108.654 108.800 0.024 0.000 2.426 26 G HA2 -0.078 3.882 3.960 0.000 0.000 0.214 26 G HA3 -0.078 3.882 3.960 0.000 0.000 0.214 26 G C 0.310 175.207 174.900 -0.005 0.000 1.156 26 G CA 0.413 45.522 45.100 0.014 0.000 0.802 26 G HN 0.493 nan 8.290 nan 0.000 0.534 27 D N 0.675 121.069 120.400 -0.011 0.000 2.295 27 D HA 0.224 4.864 4.640 0.000 0.000 0.248 27 D C -1.071 175.218 176.300 -0.018 0.000 1.154 27 D CA -2.399 51.586 54.000 -0.025 0.000 0.857 27 D CB 2.081 42.863 40.800 -0.030 0.000 1.117 27 D HN 0.013 nan 8.370 nan 0.000 0.468 28 P HA -0.121 nan 4.420 nan 0.000 0.219 28 P C 0.477 177.771 177.300 -0.010 0.000 1.146 28 P CA 0.750 63.852 63.100 0.003 0.000 0.808 28 P CB 0.531 32.230 31.700 -0.003 0.000 0.779 29 D N -0.848 119.535 120.400 -0.029 0.000 2.312 29 D HA -0.060 4.580 4.640 0.000 0.000 0.211 29 D C 2.044 178.294 176.300 -0.083 0.000 0.964 29 D CA 0.528 54.500 54.000 -0.047 0.000 0.877 29 D CB -0.408 40.369 40.800 -0.038 0.000 0.924 29 D HN 0.170 nan 8.370 nan 0.000 0.515 30 R N 0.162 120.617 120.500 -0.075 0.000 2.240 30 R HA 0.000 4.340 4.340 0.000 0.000 0.203 30 R C 1.767 177.981 176.300 -0.143 0.000 1.011 30 R CA 0.196 56.241 56.100 -0.091 0.000 1.007 30 R CB 0.231 30.499 30.300 -0.053 0.000 0.911 30 R HN -0.011 nan 8.270 nan 0.000 0.468 31 V N 0.945 120.766 119.914 -0.155 0.000 2.287 31 V HA -0.268 3.852 4.120 0.000 0.000 0.248 31 V C 2.210 177.981 176.094 -0.538 0.000 1.053 31 V CA 2.208 64.377 62.300 -0.219 0.000 1.027 31 V CB -0.508 31.266 31.823 -0.082 0.000 0.646 31 V HN 0.442 nan 8.190 nan 0.000 0.447 32 E N 0.180 119.914 120.200 -0.777 0.000 2.110 32 E HA -0.259 4.091 4.350 0.000 0.000 0.193 32 E C 2.250 178.481 176.600 -0.616 0.000 0.988 32 E CA 1.348 57.052 56.400 -1.160 0.000 0.804 32 E CB -0.033 29.136 29.700 -0.885 0.000 0.745 32 E HN 0.586 nan 8.360 nan 0.000 0.458 33 K N 0.045 120.231 120.400 -0.358 0.000 2.057 33 K HA -0.126 4.194 4.320 0.000 0.000 0.207 33 K C 2.105 178.600 176.600 -0.175 0.000 1.049 33 K CA 1.430 57.589 56.287 -0.214 0.000 0.931 33 K CB -0.058 32.358 32.500 -0.141 0.000 0.714 33 K HN 0.207 nan 8.250 nan 0.000 0.440 34 I N 0.597 121.061 120.570 -0.176 0.000 2.233 34 I HA -0.207 3.963 4.170 0.000 0.000 0.243 34 I C 2.434 178.486 176.117 -0.107 0.000 1.093 34 I CA 0.929 62.161 61.300 -0.114 0.000 1.380 34 I CB -0.320 37.631 38.000 -0.082 0.000 1.067 34 I HN 0.107 nan 8.210 nan 0.000 0.413 35 A N 0.848 123.573 122.820 -0.159 0.000 1.940 35 A HA -0.191 4.129 4.320 0.000 0.000 0.219 35 A C 2.486 180.038 177.584 -0.053 0.000 1.176 35 A CA 1.912 53.904 52.037 -0.075 0.000 0.631 35 A CB -0.851 18.118 19.000 -0.051 0.000 0.814 35 A HN 0.438 nan 8.150 nan 0.000 0.446 36 A N -1.104 121.637 122.820 -0.131 0.000 2.067 36 A HA 0.082 4.402 4.320 0.000 0.000 0.219 36 A C 1.910 179.471 177.584 -0.037 0.000 1.158 36 A CA 1.364 53.357 52.037 -0.073 0.000 0.661 36 A CB -0.405 18.528 19.000 -0.111 0.000 0.801 36 A HN 0.411 nan 8.150 nan 0.000 0.452 37 L N -1.012 120.184 121.223 -0.045 0.000 2.395 37 L HA 0.101 4.441 4.340 0.000 0.000 0.218 37 L C 1.285 178.146 176.870 -0.016 0.000 1.130 37 L CA 0.840 55.661 54.840 -0.031 0.000 0.826 37 L CB -0.267 41.769 42.059 -0.039 0.000 0.941 37 L HN 0.399 nan 8.230 nan 0.000 0.451 38 M N -1.750 117.847 119.600 -0.005 0.000 2.679 38 M HA 0.229 4.709 4.480 0.000 0.000 0.287 38 M C -0.326 175.987 176.300 0.021 0.000 1.202 38 M CA -0.759 54.545 55.300 0.007 0.000 0.911 38 M CB 0.773 33.380 32.600 0.013 0.000 1.556 38 M HN -0.186 nan 8.290 nan 0.000 0.511 39 D N 0.973 121.386 120.400 0.022 0.000 2.304 39 D HA 0.151 4.791 4.640 0.000 0.000 0.247 39 D C -0.430 175.895 176.300 0.041 0.000 1.089 39 D CA 0.013 54.029 54.000 0.026 0.000 0.910 39 D CB 0.842 41.652 40.800 0.016 0.000 1.199 39 D HN 0.458 nan 8.370 nan 0.000 0.426 40 K N -0.092 120.335 120.400 0.044 0.000 3.278 40 K HA -0.137 4.183 4.320 0.000 0.000 0.270 40 K C -2.346 174.303 176.600 0.083 0.000 0.955 40 K CA 0.090 56.407 56.287 0.051 0.000 0.723 40 K CB -1.131 31.387 32.500 0.031 0.000 1.382 40 K HN 0.346 nan 8.250 nan 0.000 0.461 41 P HA 0.120 nan 4.420 nan 0.000 0.271 41 P C -0.439 177.017 177.300 0.260 0.000 1.226 41 P CA -0.059 63.195 63.100 0.257 0.000 0.765 41 P CB 1.252 33.130 31.700 0.298 0.000 0.835 42 V N 3.607 123.614 119.914 0.155 0.000 2.686 42 V HA 0.282 4.402 4.120 0.000 0.000 0.306 42 V C 0.308 176.005 176.094 -0.661 0.000 1.065 42 V CA -1.033 61.142 62.300 -0.208 0.000 0.894 42 V CB 2.047 33.791 31.823 -0.132 0.000 1.004 42 V HN 0.452 nan 8.190 nan 0.000 0.424 43 K N 3.350 122.910 120.400 -1.400 0.000 2.401 43 K HA 0.387 4.707 4.320 0.000 0.000 0.278 43 K C 0.090 176.293 176.600 -0.661 0.000 1.018 43 K CA 0.237 55.550 56.287 -1.624 0.000 0.981 43 K CB 0.698 32.377 32.500 -1.368 0.000 0.933 43 K HN 0.644 nan 8.250 nan 0.000 0.477 44 L N 2.102 123.060 121.223 -0.440 0.000 2.435 44 L HA 0.434 4.774 4.340 0.000 0.000 0.195 44 L C 0.267 177.066 176.870 -0.117 0.000 1.072 44 L CA 0.246 54.971 54.840 -0.191 0.000 0.833 44 L CB 0.348 42.358 42.059 -0.081 0.000 1.081 44 L HN 0.823 nan 8.230 nan 0.000 0.485 45 A N -1.202 121.575 122.820 -0.073 0.000 2.610 45 A HA 0.650 4.970 4.320 0.000 0.000 0.291 45 A C -1.229 176.344 177.584 -0.018 0.000 1.086 45 A CA -0.282 51.740 52.037 -0.025 0.000 0.677 45 A CB 1.833 20.901 19.000 0.114 0.000 1.278 45 A HN -0.126 nan 8.150 nan 0.000 0.414 46 S N -0.046 115.554 115.700 -0.167 0.000 2.750 46 S HA 0.649 5.119 4.470 0.000 0.000 0.276 46 S C -1.778 172.612 174.600 -0.351 0.000 1.165 46 S CA -0.279 57.852 58.200 -0.114 0.000 1.047 46 S CB 0.253 63.421 63.200 -0.053 0.000 1.056 46 S HN 0.769 nan 8.310 nan 0.000 0.481 47 H N 2.685 121.853 119.070 0.164 0.000 2.782 47 H HA 0.620 5.176 4.556 -0.000 0.000 0.347 47 H C 0.380 175.826 175.328 0.196 0.000 1.038 47 H CA -0.667 55.485 56.048 0.174 0.000 1.255 47 H CB 1.250 31.133 29.762 0.201 0.000 1.623 47 H HN 0.739 nan 8.280 nan 0.000 0.525 48 R N 0.626 121.246 120.500 0.200 0.000 3.835 48 R HA -0.237 4.103 4.340 0.000 0.000 0.455 48 R C 1.044 177.287 176.300 -0.096 0.000 0.241 48 R CA 1.718 57.846 56.100 0.048 0.000 1.439 48 R CB -0.649 29.687 30.300 0.060 0.000 0.987 48 R HN 0.848 nan 8.270 nan 0.000 0.570 49 E N 2.057 122.032 120.200 -0.375 0.000 2.502 49 E HA -0.015 4.335 4.350 0.000 0.000 0.194 49 E C -0.124 176.225 176.600 -0.419 0.000 1.062 49 E CA 0.723 56.867 56.400 -0.426 0.000 0.867 49 E CB 0.056 29.455 29.700 -0.502 0.000 0.888 49 E HN 0.367 nan 8.360 nan 0.000 0.510 50 F N 1.813 121.818 119.950 0.091 0.000 2.303 50 F HA 0.292 4.819 4.527 0.000 0.000 0.368 50 F C 0.181 176.051 175.800 0.117 0.000 1.105 50 F CA -0.672 57.393 58.000 0.108 0.000 1.153 50 F CB 1.339 40.420 39.000 0.135 0.000 1.362 50 F HN -0.314 nan 8.300 nan 0.000 0.511 51 T N 1.873 116.571 114.554 0.241 0.000 2.767 51 T HA 0.395 4.745 4.350 0.000 0.000 0.284 51 T C 0.028 174.893 174.700 0.275 0.000 0.973 51 T CA -0.448 61.788 62.100 0.227 0.000 0.996 51 T CB 1.145 70.130 68.868 0.195 0.000 0.927 51 T HN 0.374 nan 8.240 nan 0.000 0.456 52 T N 3.560 118.274 114.554 0.267 0.000 2.807 52 T HA 0.505 4.855 4.350 0.000 0.000 0.279 52 T C -1.096 173.775 174.700 0.286 0.000 0.993 52 T CA -0.580 61.672 62.100 0.253 0.000 0.970 52 T CB 0.722 69.687 68.868 0.161 0.000 0.950 52 T HN 0.459 nan 8.240 nan 0.000 0.441 53 W N 1.762 123.081 121.300 0.032 0.000 2.781 53 W HA 0.662 5.322 4.660 -0.000 0.000 0.345 53 W C 0.121 176.647 176.519 0.011 0.000 1.085 53 W CA -1.065 56.291 57.345 0.018 0.000 1.198 53 W CB 1.340 30.809 29.460 0.014 0.000 1.423 53 W HN 0.365 nan 8.180 nan 0.000 0.532 54 R N 1.637 122.245 120.500 0.181 0.000 2.637 54 R HA 0.873 5.213 4.340 0.000 0.000 0.291 54 R C -0.700 175.683 176.300 0.137 0.000 0.963 54 R CA -0.369 55.799 56.100 0.113 0.000 0.901 54 R CB 1.521 31.842 30.300 0.035 0.000 1.160 54 R HN 0.644 nan 8.270 nan 0.000 0.457 55 A N 2.534 125.415 122.820 0.101 0.000 2.524 55 A HA 0.515 4.835 4.320 0.000 0.000 0.289 55 A C -1.547 176.064 177.584 0.045 0.000 1.248 55 A CA -0.667 51.422 52.037 0.087 0.000 0.712 55 A CB 1.814 20.872 19.000 0.097 0.000 1.312 55 A HN 0.706 nan 8.150 nan 0.000 0.441 56 E N -0.338 119.883 120.200 0.035 0.000 2.246 56 E HA 0.530 4.880 4.350 0.000 0.000 0.266 56 E C -2.222 174.385 176.600 0.010 0.000 0.880 56 E CA -0.543 55.867 56.400 0.017 0.000 0.762 56 E CB 1.745 31.454 29.700 0.015 0.000 1.180 56 E HN 0.425 nan 8.360 nan 0.000 0.416 57 L N 4.776 126.000 121.223 0.002 0.000 2.342 57 L HA 0.338 4.678 4.340 0.000 0.000 0.276 57 L C -0.931 175.935 176.870 -0.007 0.000 0.997 57 L CA -0.012 54.825 54.840 -0.004 0.000 0.838 57 L CB 1.171 43.225 42.059 -0.009 0.000 1.224 57 L HN 0.625 nan 8.230 nan 0.000 0.416 58 D N 4.546 124.942 120.400 -0.006 0.000 2.708 58 D HA -0.204 4.436 4.640 0.000 0.000 0.236 58 D C 1.149 177.446 176.300 -0.005 0.000 1.146 58 D CA 1.440 55.436 54.000 -0.006 0.000 0.662 58 D CB -0.891 39.903 40.800 -0.009 0.000 1.059 58 D HN 1.154 nan 8.370 nan 0.000 0.428 59 G N -0.878 107.920 108.800 -0.003 0.000 2.184 59 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 59 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 59 G C 0.311 175.209 174.900 -0.004 0.000 0.975 59 G CA 0.853 45.952 45.100 -0.003 0.000 0.642 59 G HN 0.462 nan 8.290 nan 0.000 0.536 60 K N 1.532 121.929 120.400 -0.006 0.000 2.244 60 K HA 0.559 4.879 4.320 0.000 0.000 0.260 60 K C -2.347 174.248 176.600 -0.008 0.000 0.951 60 K CA -2.174 54.108 56.287 -0.009 0.000 0.826 60 K CB 2.365 34.857 32.500 -0.013 0.000 1.108 60 K HN 0.014 nan 8.250 nan 0.000 0.433 61 P HA 0.043 nan 4.420 nan 0.000 0.271 61 P C -0.782 176.510 177.300 -0.012 0.000 1.220 61 P CA -0.228 62.869 63.100 -0.006 0.000 0.768 61 P CB 0.843 32.538 31.700 -0.008 0.000 0.848 62 V N 4.835 124.747 119.914 -0.002 0.000 2.789 62 V HA 0.381 4.501 4.120 0.000 0.000 0.311 62 V C 0.246 176.346 176.094 0.011 0.000 1.073 62 V CA -0.833 61.462 62.300 -0.010 0.000 0.921 62 V CB 2.491 34.309 31.823 -0.009 0.000 1.009 62 V HN 0.403 nan 8.190 nan 0.000 0.426 63 I N 3.670 124.237 120.570 -0.004 0.000 2.392 63 I HA 0.503 4.673 4.170 0.000 0.000 0.295 63 I C -0.281 175.862 176.117 0.044 0.000 0.985 63 I CA -0.447 60.869 61.300 0.027 0.000 1.221 63 I CB 1.918 39.919 38.000 0.001 0.000 1.366 63 I HN 0.293 nan 8.210 nan 0.000 0.467 64 V N 5.474 125.447 119.914 0.099 0.000 2.448 64 V HA 0.467 4.587 4.120 0.000 0.000 0.295 64 V C -0.376 175.804 176.094 0.143 0.000 1.025 64 V CA -0.518 61.841 62.300 0.098 0.000 0.859 64 V CB 2.048 33.915 31.823 0.073 0.000 0.988 64 V HN 0.894 nan 8.190 nan 0.000 0.431 65 C N 4.819 124.198 119.300 0.131 0.000 2.642 65 C HA 0.670 5.130 4.460 0.000 0.000 0.344 65 C C 0.397 175.491 174.990 0.174 0.000 1.110 65 C CA -0.396 58.724 59.018 0.171 0.000 1.298 65 C CB 1.029 28.871 27.740 0.170 0.000 1.827 65 C HN 1.065 nan 8.230 nan 0.000 0.467 66 S N 3.358 119.170 115.700 0.187 0.000 2.565 66 S HA 0.378 4.848 4.470 0.000 0.000 0.276 66 S C 0.944 175.688 174.600 0.241 0.000 1.326 66 S CA 0.398 58.690 58.200 0.154 0.000 1.045 66 S CB 1.377 64.631 63.200 0.090 0.000 0.918 66 S HN 1.047 nan 8.310 nan 0.000 0.505 67 T N -0.585 114.072 114.554 0.171 0.000 3.037 67 T HA 0.508 4.858 4.350 0.000 0.000 0.252 67 T C 1.222 175.962 174.700 0.066 0.000 1.073 67 T CA 0.291 62.522 62.100 0.219 0.000 1.091 67 T CB -0.964 67.989 68.868 0.142 0.000 0.935 67 T HN 1.924 nan 8.240 nan 0.000 0.488 68 G N 1.476 110.253 108.800 -0.038 0.000 2.782 68 G HA2 -0.125 3.835 3.960 0.000 0.000 0.228 68 G HA3 -0.125 3.835 3.960 0.000 0.000 0.228 68 G C -0.580 174.295 174.900 -0.042 0.000 1.372 68 G CA -0.524 44.515 45.100 -0.102 0.000 0.862 68 G HN 0.641 nan 8.290 nan 0.000 0.547 69 I N 2.175 122.713 120.570 -0.052 0.000 2.416 69 I HA 0.504 4.674 4.170 0.000 0.000 0.288 69 I C 1.138 177.247 176.117 -0.014 0.000 1.051 69 I CA 1.256 62.539 61.300 -0.027 0.000 1.375 69 I CB 0.563 38.540 38.000 -0.039 0.000 1.407 69 I HN 1.994 nan 8.210 nan 0.000 0.516 70 G N 3.918 112.720 108.800 0.003 0.000 2.629 70 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 70 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 70 G C 0.540 175.448 174.900 0.012 0.000 1.232 70 G CA -0.493 44.612 45.100 0.007 0.000 0.803 70 G HN 0.927 nan 8.290 nan 0.000 0.638 71 G N 0.544 109.349 108.800 0.008 0.000 2.469 71 G HA2 0.017 3.977 3.960 0.000 0.000 0.219 71 G HA3 0.017 3.977 3.960 0.000 0.000 0.219 71 G C 0.155 175.063 174.900 0.013 0.000 1.150 71 G CA 2.201 47.306 45.100 0.007 0.000 0.763 71 G HN 0.700 nan 8.290 nan 0.000 0.561 72 P HA -0.123 nan 4.420 nan 0.000 0.214 72 P C 2.448 179.778 177.300 0.050 0.000 1.163 72 P CA 2.425 65.527 63.100 0.004 0.000 0.883 72 P CB -0.242 31.453 31.700 -0.009 0.000 0.788 73 S N -2.178 113.567 115.700 0.075 0.000 2.406 73 S HA -0.093 4.377 4.470 0.000 0.000 0.228 73 S C 1.923 176.674 174.600 0.252 0.000 1.020 73 S CA 1.595 59.913 58.200 0.196 0.000 0.965 73 S CB -1.910 61.344 63.200 0.091 0.000 0.798 73 S HN 0.083 nan 8.310 nan 0.000 0.488 74 T N 3.222 117.852 114.554 0.127 0.000 2.684 74 T HA -0.136 4.214 4.350 0.000 0.000 0.267 74 T C 2.360 177.071 174.700 0.019 0.000 1.036 74 T CA 1.959 64.107 62.100 0.079 0.000 1.148 74 T CB -0.791 68.090 68.868 0.020 0.000 0.863 74 T HN 0.790 nan 8.240 nan 0.000 0.436 75 S N 1.397 117.109 115.700 0.021 0.000 2.383 75 S HA -0.075 4.395 4.470 0.000 0.000 0.229 75 S C 2.086 176.701 174.600 0.026 0.000 1.030 75 S CA 0.959 59.175 58.200 0.028 0.000 1.002 75 S CB -0.821 62.481 63.200 0.169 0.000 0.829 75 S HN 0.509 nan 8.310 nan 0.000 0.467 76 I N 2.270 122.845 120.570 0.009 0.000 2.163 76 I HA -0.130 4.040 4.170 0.000 0.000 0.240 76 I C 3.149 179.163 176.117 -0.173 0.000 1.081 76 I CA 1.191 62.438 61.300 -0.088 0.000 1.353 76 I CB -0.759 37.115 38.000 -0.210 0.000 1.054 76 I HN 0.442 nan 8.210 nan 0.000 0.407 77 A N 0.386 123.097 122.820 -0.181 0.000 1.883 77 A HA -0.161 4.159 4.320 0.000 0.000 0.217 77 A C 2.409 179.976 177.584 -0.027 0.000 1.186 77 A CA 1.903 53.844 52.037 -0.160 0.000 0.624 77 A CB -0.986 18.058 19.000 0.073 0.000 0.822 77 A HN 0.256 nan 8.150 nan 0.000 0.444 78 V N 0.120 119.992 119.914 -0.071 0.000 2.358 78 V HA -0.215 3.905 4.120 0.000 0.000 0.246 78 V C 2.608 178.634 176.094 -0.114 0.000 1.047 78 V CA 2.353 64.527 62.300 -0.211 0.000 1.035 78 V CB -0.712 30.778 31.823 -0.555 0.000 0.658 78 V HN 0.765 nan 8.190 nan 0.000 0.452 79 E N 1.051 121.205 120.200 -0.077 0.000 2.051 79 E HA -0.241 4.109 4.350 0.000 0.000 0.192 79 E C 2.059 178.674 176.600 0.025 0.000 0.991 79 E CA 1.951 58.349 56.400 -0.004 0.000 0.799 79 E CB -0.289 29.446 29.700 0.058 0.000 0.748 79 E HN 0.680 nan 8.360 nan 0.000 0.449 80 E N -0.107 120.096 120.200 0.006 0.000 2.107 80 E HA -0.078 4.272 4.350 0.000 0.000 0.191 80 E C 2.267 178.883 176.600 0.027 0.000 0.982 80 E CA 0.821 57.217 56.400 -0.007 0.000 0.809 80 E CB -0.100 29.575 29.700 -0.042 0.000 0.756 80 E HN 0.301 nan 8.360 nan 0.000 0.459 81 L N 0.696 121.972 121.223 0.088 0.000 2.046 81 L HA -0.171 4.169 4.340 0.000 0.000 0.208 81 L C 2.587 179.553 176.870 0.160 0.000 1.077 81 L CA 0.951 55.876 54.840 0.141 0.000 0.747 81 L CB -0.421 41.799 42.059 0.270 0.000 0.896 81 L HN 0.147 nan 8.230 nan 0.000 0.432 82 A N -0.594 122.377 122.820 0.252 0.000 1.902 82 A HA -0.262 4.058 4.320 0.000 0.000 0.217 82 A C 2.198 179.832 177.584 0.083 0.000 1.181 82 A CA 1.547 53.706 52.037 0.204 0.000 0.623 82 A CB -0.484 18.625 19.000 0.183 0.000 0.818 82 A HN 0.466 nan 8.150 nan 0.000 0.443 83 Q N -0.746 119.082 119.800 0.048 0.000 2.181 83 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 83 Q C 1.723 177.720 176.000 -0.005 0.000 0.980 83 Q CA 1.313 57.119 55.803 0.005 0.000 0.862 83 Q CB -0.256 28.464 28.738 -0.030 0.000 0.905 83 Q HN 0.692 nan 8.270 nan 0.000 0.429 84 L N -1.603 119.621 121.223 0.002 0.000 2.558 84 L HA 0.112 4.452 4.340 0.000 0.000 0.225 84 L C 1.216 178.080 176.870 -0.011 0.000 1.128 84 L CA 0.579 55.413 54.840 -0.010 0.000 0.868 84 L CB 0.351 42.404 42.059 -0.009 0.000 1.006 84 L HN 0.402 nan 8.230 nan 0.000 0.454 85 G N -0.609 108.189 108.800 -0.003 0.000 2.227 85 G HA2 -0.158 3.802 3.960 0.000 0.000 0.168 85 G HA3 -0.158 3.802 3.960 0.000 0.000 0.168 85 G C 0.196 175.072 174.900 -0.040 0.000 1.006 85 G CA -0.745 44.346 45.100 -0.015 0.000 0.684 85 G HN 0.029 nan 8.290 nan 0.000 0.489 86 I N 1.458 121.989 120.570 -0.064 0.000 2.556 86 I HA 0.298 4.468 4.170 0.000 0.000 0.284 86 I C 1.344 177.368 176.117 -0.155 0.000 1.114 86 I CA 0.205 61.378 61.300 -0.212 0.000 1.418 86 I CB 0.986 38.726 38.000 -0.434 0.000 1.394 86 I HN 0.108 nan 8.210 nan 0.000 0.552 87 R N 3.036 123.429 120.500 -0.177 0.000 2.369 87 R HA 0.176 4.516 4.340 0.000 0.000 0.210 87 R C -0.026 176.257 176.300 -0.028 0.000 0.881 87 R CA 0.317 56.400 56.100 -0.028 0.000 1.031 87 R CB 0.345 30.640 30.300 -0.008 0.000 1.184 87 R HN 0.513 nan 8.270 nan 0.000 0.581 88 T N 1.581 116.005 114.554 -0.217 0.000 2.792 88 T HA 0.564 4.914 4.350 0.000 0.000 0.280 88 T C -0.939 173.561 174.700 -0.332 0.000 0.990 88 T CA -0.273 61.749 62.100 -0.130 0.000 0.960 88 T CB 1.108 69.927 68.868 -0.083 0.000 0.939 88 T HN -0.159 nan 8.240 nan 0.000 0.439 89 F N 2.767 122.713 119.950 -0.006 0.000 2.477 89 F HA 0.535 5.062 4.527 -0.000 0.000 0.335 89 F C -0.236 175.560 175.800 -0.006 0.000 1.130 89 F CA -1.026 56.971 58.000 -0.006 0.000 0.948 89 F CB 1.263 40.255 39.000 -0.013 0.000 1.154 89 F HN 0.229 nan 8.300 nan 0.000 0.439 90 L N 4.457 125.756 121.223 0.127 0.000 2.316 90 L HA 0.510 4.850 4.340 0.000 0.000 0.280 90 L C -0.029 176.889 176.870 0.079 0.000 1.006 90 L CA -0.635 54.251 54.840 0.078 0.000 0.836 90 L CB 1.643 43.718 42.059 0.027 0.000 1.221 90 L HN 0.564 nan 8.230 nan 0.000 0.418 91 R N 3.184 123.727 120.500 0.073 0.000 2.265 91 R HA 0.462 4.802 4.340 0.000 0.000 0.314 91 R C -0.871 175.450 176.300 0.036 0.000 1.053 91 R CA -0.623 55.511 56.100 0.058 0.000 0.931 91 R CB 1.144 31.473 30.300 0.049 0.000 1.024 91 R HN 0.504 nan 8.270 nan 0.000 0.457 92 I N 3.873 124.461 120.570 0.031 0.000 2.378 92 I HA 0.579 4.749 4.170 0.000 0.000 0.291 92 I C -0.541 175.588 176.117 0.020 0.000 0.992 92 I CA 0.021 61.333 61.300 0.020 0.000 1.154 92 I CB 1.660 39.666 38.000 0.010 0.000 1.315 92 I HN 0.706 nan 8.210 nan 0.000 0.448 93 G N 4.151 112.964 108.800 0.021 0.000 2.766 93 G HA2 0.680 4.640 3.960 0.000 0.000 0.288 93 G HA3 0.680 4.640 3.960 0.000 0.000 0.288 93 G C -1.105 173.810 174.900 0.024 0.000 1.408 93 G CA -0.356 44.757 45.100 0.022 0.000 0.852 93 G HN 0.653 nan 8.290 nan 0.000 0.487 94 T N -2.644 111.927 114.554 0.028 0.000 2.945 94 T HA 0.764 5.114 4.350 0.000 0.000 0.286 94 T C -0.305 174.422 174.700 0.044 0.000 1.025 94 T CA -0.674 61.446 62.100 0.034 0.000 1.039 94 T CB 2.067 70.955 68.868 0.034 0.000 1.068 94 T HN 0.839 nan 8.240 nan 0.000 0.497 95 T N -0.470 114.110 114.554 0.042 0.000 2.840 95 T HA 0.639 4.989 4.350 0.000 0.000 0.317 95 T C -0.787 173.934 174.700 0.034 0.000 1.401 95 T CA -0.466 61.659 62.100 0.041 0.000 1.028 95 T CB 1.362 70.243 68.868 0.023 0.000 1.317 95 T HN 1.160 nan 8.240 nan 0.000 0.495 96 G N 1.552 110.373 108.800 0.035 0.000 2.437 96 G HA2 0.659 4.619 3.960 0.000 0.000 0.315 96 G HA3 0.659 4.619 3.960 0.000 0.000 0.315 96 G C -0.088 174.815 174.900 0.005 0.000 1.210 96 G CA -0.211 44.903 45.100 0.023 0.000 0.943 96 G HN 0.963 nan 8.290 nan 0.000 0.471 97 A N 2.160 124.960 122.820 -0.033 0.000 2.371 97 A HA 0.563 4.883 4.320 0.000 0.000 0.257 97 A C 1.102 178.637 177.584 -0.082 0.000 1.089 97 A CA -0.438 51.545 52.037 -0.089 0.000 0.794 97 A CB 0.281 19.203 19.000 -0.130 0.000 1.029 97 A HN 1.240 nan 8.150 nan 0.000 0.488 98 I N -2.034 118.461 120.570 -0.125 0.000 4.154 98 I HA 0.221 4.391 4.170 0.000 0.000 0.334 98 I C -0.026 176.032 176.117 -0.098 0.000 1.371 98 I CA -0.304 60.943 61.300 -0.089 0.000 1.110 98 I CB 0.156 38.090 38.000 -0.111 0.000 1.085 98 I HN 0.334 nan 8.210 nan 0.000 0.398 99 Q N 2.295 121.988 119.800 -0.177 0.000 2.243 99 Q HA 0.335 4.675 4.340 0.000 0.000 0.252 99 Q C -1.842 174.018 176.000 -0.233 0.000 0.909 99 Q CA -1.887 53.788 55.803 -0.214 0.000 0.922 99 Q CB 1.663 30.168 28.738 -0.389 0.000 1.215 99 Q HN 0.016 nan 8.270 nan 0.000 0.427 100 P HA -0.156 nan 4.420 nan 0.000 0.220 100 P C 0.708 177.976 177.300 -0.054 0.000 1.148 100 P CA 1.468 64.537 63.100 -0.051 0.000 0.803 100 P CB 0.113 31.824 31.700 0.018 0.000 0.782 101 H N -2.268 116.772 119.070 -0.050 0.000 2.548 101 H HA 0.181 4.737 4.556 0.000 0.000 0.268 101 H C 0.595 175.879 175.328 -0.075 0.000 0.975 101 H CA -0.120 55.905 56.048 -0.038 0.000 1.195 101 H CB -1.061 28.692 29.762 -0.014 0.000 1.397 101 H HN 0.052 nan 8.280 nan 0.000 0.572 102 I N 2.195 122.445 120.570 -0.533 0.000 2.371 102 I HA 0.107 4.277 4.170 0.000 0.000 0.290 102 I C -0.247 175.775 176.117 -0.159 0.000 1.028 102 I CA -0.198 60.828 61.300 -0.457 0.000 1.345 102 I CB 0.985 38.586 38.000 -0.665 0.000 1.407 102 I HN 0.344 nan 8.210 nan 0.000 0.501 103 N N 4.211 122.898 118.700 -0.022 0.000 2.495 103 N HA 0.352 5.092 4.740 0.000 0.000 0.280 103 N C -0.779 174.730 175.510 -0.003 0.000 1.168 103 N CA -0.831 52.221 53.050 0.003 0.000 0.978 103 N CB 1.530 40.040 38.487 0.038 0.000 1.191 103 N HN 0.228 nan 8.380 nan 0.000 0.497 104 V N 1.256 121.165 119.914 -0.008 0.000 2.599 104 V HA 0.211 4.331 4.120 0.000 0.000 0.300 104 V C 1.337 177.425 176.094 -0.010 0.000 1.034 104 V CA 1.438 63.734 62.300 -0.008 0.000 1.115 104 V CB 0.227 32.045 31.823 -0.008 0.000 0.934 104 V HN 1.078 nan 8.190 nan 0.000 0.485 105 G N 3.919 112.712 108.800 -0.012 0.000 2.213 105 G HA2 -0.182 3.778 3.960 0.000 0.000 0.236 105 G HA3 -0.182 3.778 3.960 0.000 0.000 0.236 105 G C -0.048 174.845 174.900 -0.012 0.000 0.991 105 G CA 0.015 45.092 45.100 -0.038 0.000 0.629 105 G HN 0.668 nan 8.290 nan 0.000 0.517 106 D N -0.067 120.355 120.400 0.038 0.000 2.362 106 D HA 0.482 5.122 4.640 0.000 0.000 0.242 106 D C 0.326 176.689 176.300 0.106 0.000 1.132 106 D CA 0.068 54.127 54.000 0.099 0.000 0.907 106 D CB 2.006 42.926 40.800 0.201 0.000 1.195 106 D HN 0.354 nan 8.370 nan 0.000 0.429 107 V N 2.489 122.476 119.914 0.121 0.000 2.513 107 V HA 0.464 4.584 4.120 0.000 0.000 0.299 107 V C -0.899 175.258 176.094 0.106 0.000 1.035 107 V CA -0.594 61.767 62.300 0.101 0.000 0.889 107 V CB 1.076 32.956 31.823 0.094 0.000 0.988 107 V HN 0.334 nan 8.190 nan 0.000 0.440 108 L N 6.745 128.016 121.223 0.081 0.000 2.341 108 L HA 0.653 4.993 4.340 0.000 0.000 0.278 108 L C -0.798 176.098 176.870 0.044 0.000 1.005 108 L CA -0.900 53.986 54.840 0.078 0.000 0.818 108 L CB 1.926 44.017 42.059 0.053 0.000 1.259 108 L HN 0.322 nan 8.230 nan 0.000 0.418 109 V N 1.462 121.399 119.914 0.040 0.000 2.370 109 V HA 0.309 4.429 4.120 0.000 0.000 0.283 109 V C 0.247 176.352 176.094 0.017 0.000 1.023 109 V CA -0.402 61.909 62.300 0.018 0.000 0.857 109 V CB 1.676 33.501 31.823 0.004 0.000 0.985 109 V HN 0.745 nan 8.190 nan 0.000 0.443 110 T N 3.565 118.124 114.554 0.009 0.000 2.728 110 T HA 0.187 4.537 4.350 0.000 0.000 0.296 110 T C 1.374 176.079 174.700 0.007 0.000 0.940 110 T CA 0.193 62.295 62.100 0.004 0.000 1.013 110 T CB 1.138 70.004 68.868 -0.003 0.000 0.912 110 T HN 0.974 nan 8.240 nan 0.000 0.484 111 T N 1.127 115.687 114.554 0.011 0.000 2.851 111 T HA 0.413 4.763 4.350 0.000 0.000 0.262 111 T C 0.784 175.493 174.700 0.015 0.000 1.043 111 T CA 0.356 62.468 62.100 0.021 0.000 1.140 111 T CB 0.120 69.005 68.868 0.028 0.000 0.872 111 T HN 0.746 nan 8.240 nan 0.000 0.446 112 A N -0.148 122.671 122.820 -0.001 0.000 2.601 112 A HA 0.676 4.996 4.320 0.000 0.000 0.291 112 A C -1.062 176.503 177.584 -0.032 0.000 1.075 112 A CA -0.848 51.182 52.037 -0.011 0.000 0.671 112 A CB 1.250 20.241 19.000 -0.015 0.000 1.277 112 A HN 0.210 nan 8.150 nan 0.000 0.417 113 S N -0.340 115.339 115.700 -0.035 0.000 2.536 113 S HA 0.594 5.064 4.470 0.000 0.000 0.298 113 S C -0.406 174.140 174.600 -0.090 0.000 1.083 113 S CA -0.540 57.621 58.200 -0.066 0.000 0.995 113 S CB 1.686 64.860 63.200 -0.044 0.000 1.058 113 S HN 0.903 nan 8.310 nan 0.000 0.488 114 V N 3.291 123.099 119.914 -0.177 0.000 2.479 114 V HA 0.185 4.305 4.120 0.000 0.000 0.281 114 V C 0.551 176.564 176.094 -0.135 0.000 1.031 114 V CA -0.026 62.130 62.300 -0.240 0.000 1.038 114 V CB -0.120 31.345 31.823 -0.597 0.000 0.981 114 V HN 0.694 nan 8.190 nan 0.000 0.478 115 R N 5.424 125.900 120.500 -0.040 0.000 2.608 115 R HA 0.331 4.671 4.340 0.000 0.000 0.277 115 R C -0.013 176.340 176.300 0.089 0.000 1.341 115 R CA -0.126 55.995 56.100 0.034 0.000 1.199 115 R CB 0.067 30.410 30.300 0.072 0.000 1.156 115 R HN 0.672 nan 8.270 nan 0.000 0.558 116 L N 2.401 123.686 121.223 0.102 0.000 2.912 116 L HA 0.165 4.505 4.340 0.000 0.000 0.240 116 L C 0.162 177.140 176.870 0.179 0.000 1.262 116 L CA -0.285 54.692 54.840 0.229 0.000 1.058 116 L CB -0.671 41.578 42.059 0.315 0.000 1.383 116 L HN 0.520 nan 8.230 nan 0.000 0.512 117 D N -1.303 119.173 120.400 0.125 0.000 2.450 117 D HA 0.300 4.940 4.640 0.000 0.000 0.238 117 D C 0.686 177.043 176.300 0.095 0.000 1.020 117 D CA -0.416 53.638 54.000 0.090 0.000 1.010 117 D CB 2.097 42.932 40.800 0.058 0.000 1.342 117 D HN -0.053 nan 8.370 nan 0.000 0.530 118 G N -0.729 108.109 108.800 0.063 0.000 2.608 118 G HA2 0.186 4.146 3.960 0.000 0.000 0.210 118 G HA3 0.186 4.146 3.960 0.000 0.000 0.210 118 G C 1.314 176.221 174.900 0.011 0.000 1.139 118 G CA 0.604 45.744 45.100 0.066 0.000 0.812 118 G HN 0.619 nan 8.290 nan 0.000 0.529 119 A N 1.697 124.471 122.820 -0.077 0.000 1.969 119 A HA -0.005 4.315 4.320 0.000 0.000 0.218 119 A C 2.673 180.334 177.584 0.129 0.000 1.169 119 A CA 2.347 54.289 52.037 -0.157 0.000 0.635 119 A CB -0.652 18.311 19.000 -0.062 0.000 0.810 119 A HN 0.697 nan 8.150 nan 0.000 0.445 120 S N 0.207 116.003 115.700 0.160 0.000 2.399 120 S HA -0.110 4.360 4.470 0.000 0.000 0.231 120 S C 1.742 176.494 174.600 0.253 0.000 1.022 120 S CA 1.446 59.779 58.200 0.222 0.000 0.983 120 S CB -0.737 62.545 63.200 0.136 0.000 0.803 120 S HN 0.462 nan 8.310 nan 0.000 0.480 121 L N 0.733 122.091 121.223 0.224 0.000 2.362 121 L HA -0.008 4.332 4.340 0.000 0.000 0.219 121 L C 2.326 179.298 176.870 0.170 0.000 1.134 121 L CA 1.101 56.057 54.840 0.194 0.000 0.807 121 L CB -0.685 41.485 42.059 0.185 0.000 0.927 121 L HN 0.506 nan 8.230 nan 0.000 0.447 122 H N -1.839 117.196 119.070 -0.060 0.000 2.547 122 H HA 0.019 4.575 4.556 -0.000 0.000 0.266 122 H C 1.255 176.254 175.328 -0.548 0.000 0.988 122 H CA 0.542 56.413 56.048 -0.295 0.000 1.147 122 H CB 0.421 29.950 29.762 -0.388 0.000 1.365 122 H HN 0.350 nan 8.280 nan 0.000 0.589 123 F N -0.318 119.660 119.950 0.046 0.000 2.699 123 F HA 0.427 4.954 4.527 0.000 0.000 0.295 123 F C 0.836 176.552 175.800 -0.140 0.000 1.052 123 F CA -0.026 57.942 58.000 -0.053 0.000 1.239 123 F CB 1.048 40.003 39.000 -0.076 0.000 1.018 123 F HN -0.041 nan 8.300 nan 0.000 0.627 124 A N 0.431 123.278 122.820 0.044 0.000 2.574 124 A HA 0.628 4.948 4.320 0.000 0.000 0.297 124 A C -2.802 174.803 177.584 0.036 0.000 1.062 124 A CA -1.439 50.547 52.037 -0.085 0.000 0.686 124 A CB 0.697 19.451 19.000 -0.410 0.000 1.285 124 A HN -0.177 nan 8.150 nan 0.000 0.403 125 P HA 0.124 nan 4.420 nan 0.000 0.272 125 P C 0.875 178.257 177.300 0.137 0.000 1.240 125 P CA -0.311 62.840 63.100 0.084 0.000 0.791 125 P CB 0.680 32.424 31.700 0.074 0.000 0.978 126 L N 1.590 122.883 121.223 0.115 0.000 2.129 126 L HA -0.212 4.128 4.340 0.000 0.000 0.212 126 L C 2.308 179.258 176.870 0.133 0.000 1.087 126 L CA 1.900 56.814 54.840 0.123 0.000 0.757 126 L CB -1.245 40.873 42.059 0.099 0.000 0.896 126 L HN 0.472 nan 8.230 nan 0.000 0.434 127 E N -1.124 119.153 120.200 0.128 0.000 2.268 127 E HA -0.254 4.096 4.350 0.000 0.000 0.195 127 E C 0.838 177.513 176.600 0.125 0.000 0.995 127 E CA 0.165 56.630 56.400 0.108 0.000 0.836 127 E CB -0.756 28.997 29.700 0.089 0.000 0.763 127 E HN 0.406 nan 8.360 nan 0.000 0.491 128 F N 4.303 124.275 119.950 0.038 0.000 2.495 128 F HA 0.182 4.709 4.527 0.000 0.000 0.365 128 F C -1.986 173.833 175.800 0.032 0.000 1.090 128 F CA -2.500 55.522 58.000 0.036 0.000 1.235 128 F CB 0.653 39.679 39.000 0.044 0.000 1.119 128 F HN -0.148 nan 8.300 nan 0.000 0.562 129 P HA 0.150 nan 4.420 nan 0.000 0.281 129 P C -1.185 176.118 177.300 0.005 0.000 1.252 129 P CA -0.389 62.620 63.100 -0.151 0.000 0.778 129 P CB 1.216 32.765 31.700 -0.253 0.000 0.895 130 A N 4.099 126.963 122.820 0.073 0.000 3.048 130 A HA 0.233 4.553 4.320 0.000 0.000 0.264 130 A C 0.332 177.939 177.584 0.040 0.000 1.796 130 A CA -0.275 51.817 52.037 0.092 0.000 1.445 130 A CB -1.012 18.024 19.000 0.061 0.000 1.074 130 A HN 0.473 nan 8.150 nan 0.000 0.621 131 V N 1.738 121.673 119.914 0.034 0.000 2.539 131 V HA 0.680 4.800 4.120 0.000 0.000 0.292 131 V C 0.651 176.770 176.094 0.042 0.000 1.045 131 V CA -0.196 62.113 62.300 0.015 0.000 0.945 131 V CB 1.355 33.163 31.823 -0.025 0.000 0.993 131 V HN 0.886 nan 8.190 nan 0.000 0.464 132 A N 4.248 127.092 122.820 0.040 0.000 2.351 132 A HA 0.390 4.710 4.320 0.000 0.000 0.257 132 A C 0.052 177.680 177.584 0.073 0.000 1.087 132 A CA -0.244 51.822 52.037 0.049 0.000 0.798 132 A CB 0.175 19.195 19.000 0.034 0.000 1.033 132 A HN 1.031 nan 8.150 nan 0.000 0.488 133 D N 0.349 120.795 120.400 0.077 0.000 2.424 133 D HA 0.099 4.739 4.640 0.000 0.000 0.244 133 D C 0.721 177.092 176.300 0.118 0.000 1.134 133 D CA 0.037 54.099 54.000 0.103 0.000 0.881 133 D CB 0.143 40.996 40.800 0.089 0.000 1.191 133 D HN 0.415 nan 8.370 nan 0.000 0.445 134 F N 2.929 122.887 119.950 0.013 0.000 2.126 134 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 134 F C 1.817 177.622 175.800 0.009 0.000 1.096 134 F CA 1.449 59.454 58.000 0.008 0.000 1.255 134 F CB 0.140 39.143 39.000 0.005 0.000 0.997 134 F HN 0.539 nan 8.300 nan 0.000 0.479 135 E N -0.524 119.668 120.200 -0.014 0.000 2.072 135 E HA -0.224 4.126 4.350 0.000 0.000 0.191 135 E C 2.340 178.864 176.600 -0.127 0.000 0.985 135 E CA 1.479 57.816 56.400 -0.105 0.000 0.801 135 E CB -0.503 29.209 29.700 0.020 0.000 0.750 135 E HN 0.452 nan 8.360 nan 0.000 0.452 136 C N 0.533 119.797 119.300 -0.060 0.000 2.432 136 C HA -0.103 4.357 4.460 0.000 0.000 0.277 136 C C 2.897 177.840 174.990 -0.079 0.000 1.249 136 C CA 1.113 60.104 59.018 -0.046 0.000 1.725 136 C CB -0.933 26.809 27.740 0.003 0.000 2.028 136 C HN 0.504 nan 8.230 nan 0.000 0.477 137 T N 0.633 115.126 114.554 -0.100 0.000 2.746 137 T HA -0.164 4.186 4.350 0.000 0.000 0.267 137 T C 1.799 176.392 174.700 -0.178 0.000 1.039 137 T CA 2.182 64.214 62.100 -0.112 0.000 1.142 137 T CB -0.523 68.293 68.868 -0.087 0.000 0.866 137 T HN 0.601 nan 8.240 nan 0.000 0.444 138 T N 2.057 116.420 114.554 -0.318 0.000 2.708 138 T HA -0.062 4.288 4.350 0.000 0.000 0.266 138 T C 2.409 177.001 174.700 -0.181 0.000 1.037 138 T CA 1.230 63.135 62.100 -0.326 0.000 1.146 138 T CB -0.622 67.937 68.868 -0.514 0.000 0.865 138 T HN 0.439 nan 8.240 nan 0.000 0.435 139 A N 1.156 123.887 122.820 -0.148 0.000 1.908 139 A HA -0.046 4.274 4.320 0.000 0.000 0.218 139 A C 2.316 179.855 177.584 -0.075 0.000 1.181 139 A CA 1.402 53.383 52.037 -0.093 0.000 0.627 139 A CB -0.904 18.052 19.000 -0.072 0.000 0.818 139 A HN 0.477 nan 8.150 nan 0.000 0.445 140 L N -0.833 120.347 121.223 -0.071 0.000 2.056 140 L HA -0.138 4.202 4.340 0.000 0.000 0.207 140 L C 2.530 179.368 176.870 -0.054 0.000 1.078 140 L CA 0.974 55.782 54.840 -0.053 0.000 0.749 140 L CB -0.512 41.523 42.059 -0.039 0.000 0.901 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 V N -0.182 119.693 119.914 -0.065 0.000 2.343 141 V HA -0.277 3.843 4.120 0.000 0.000 0.247 141 V C 2.376 178.437 176.094 -0.056 0.000 1.051 141 V CA 1.832 64.098 62.300 -0.058 0.000 1.036 141 V CB -0.429 31.354 31.823 -0.067 0.000 0.654 141 V HN 0.458 nan 8.190 nan 0.000 0.451 142 E N 0.032 120.193 120.200 -0.065 0.000 2.106 142 E HA -0.139 4.211 4.350 0.000 0.000 0.192 142 E C 2.299 178.869 176.600 -0.050 0.000 0.984 142 E CA 1.171 57.538 56.400 -0.055 0.000 0.806 142 E CB -0.285 29.379 29.700 -0.060 0.000 0.750 142 E HN 0.603 nan 8.360 nan 0.000 0.458 143 A N 1.333 124.122 122.820 -0.053 0.000 1.930 143 A HA -0.035 4.285 4.320 0.000 0.000 0.217 143 A C 2.338 179.886 177.584 -0.059 0.000 1.175 143 A CA 1.446 53.451 52.037 -0.054 0.000 0.627 143 A CB -0.411 18.557 19.000 -0.053 0.000 0.815 143 A HN 0.278 nan 8.150 nan 0.000 0.443 144 A N -0.427 122.361 122.820 -0.053 0.000 1.929 144 A HA 0.120 4.440 4.320 0.000 0.000 0.216 144 A C 2.339 179.897 177.584 -0.043 0.000 1.176 144 A CA 2.328 54.335 52.037 -0.049 0.000 0.628 144 A CB -0.732 18.248 19.000 -0.033 0.000 0.816 144 A HN 0.639 nan 8.150 nan 0.000 0.444 145 K N -0.538 119.838 120.400 -0.040 0.000 2.217 145 K HA 0.028 4.348 4.320 0.000 0.000 0.202 145 K C 2.201 178.781 176.600 -0.032 0.000 1.051 145 K CA 1.751 58.017 56.287 -0.034 0.000 0.952 145 K CB -1.028 31.452 32.500 -0.033 0.000 0.736 145 K HN 0.433 nan 8.250 nan 0.000 0.453 146 S N 0.390 116.067 115.700 -0.039 0.000 2.371 146 S HA -0.043 4.427 4.470 0.000 0.000 0.224 146 S C 2.059 176.634 174.600 -0.041 0.000 1.029 146 S CA 1.373 59.551 58.200 -0.037 0.000 0.978 146 S CB -0.305 62.870 63.200 -0.041 0.000 0.833 146 S HN 0.716 nan 8.310 nan 0.000 0.466 147 I N -1.376 119.158 120.570 -0.059 0.000 3.059 147 I HA 0.378 4.548 4.170 0.000 0.000 0.270 147 I C 1.190 177.283 176.117 -0.040 0.000 1.238 147 I CA 0.815 62.070 61.300 -0.075 0.000 1.478 147 I CB -0.316 37.592 38.000 -0.153 0.000 1.097 147 I HN 0.277 nan 8.210 nan 0.000 0.455 148 G N 1.085 109.872 108.800 -0.020 0.000 2.140 148 G HA2 -0.072 3.888 3.960 0.000 0.000 0.211 148 G HA3 -0.072 3.888 3.960 0.000 0.000 0.211 148 G C 0.273 175.205 174.900 0.053 0.000 1.013 148 G CA -0.123 44.984 45.100 0.012 0.000 0.705 148 G HN 0.924 nan 8.290 nan 0.000 0.508 149 A N -0.101 122.757 122.820 0.064 0.000 2.322 149 A HA 0.753 5.073 4.320 0.000 0.000 0.269 149 A C 0.837 178.450 177.584 0.048 0.000 1.094 149 A CA 0.691 52.815 52.037 0.145 0.000 0.807 149 A CB 0.448 19.557 19.000 0.181 0.000 1.047 149 A HN 0.846 nan 8.150 nan 0.000 0.487 150 T N 2.665 117.241 114.554 0.037 0.000 2.738 150 T HA 0.410 4.760 4.350 0.000 0.000 0.293 150 T C 0.016 174.662 174.700 -0.089 0.000 0.913 150 T CA 0.491 62.566 62.100 -0.042 0.000 1.103 150 T CB -0.169 68.692 68.868 -0.012 0.000 0.880 150 T HN 0.617 nan 8.240 nan 0.000 0.526 151 T N 4.601 119.038 114.554 -0.194 0.000 2.829 151 T HA 0.398 4.748 4.350 0.000 0.000 0.280 151 T C -0.524 173.967 174.700 -0.348 0.000 0.999 151 T CA -0.818 61.184 62.100 -0.164 0.000 0.983 151 T CB 0.938 69.763 68.868 -0.072 0.000 0.968 151 T HN 0.543 nan 8.240 nan 0.000 0.446 152 H N 0.965 120.056 119.070 0.034 0.000 2.538 152 H HA 0.580 5.136 4.556 0.000 0.000 0.353 152 H C -0.981 174.363 175.328 0.027 0.000 1.109 152 H CA -0.616 55.459 56.048 0.045 0.000 1.192 152 H CB 1.972 31.771 29.762 0.062 0.000 1.555 152 H HN 0.278 nan 8.280 nan 0.000 0.518 153 V N 2.183 122.176 119.914 0.131 0.000 2.487 153 V HA 0.692 4.812 4.120 0.000 0.000 0.298 153 V C 0.494 176.631 176.094 0.071 0.000 1.028 153 V CA -0.235 62.108 62.300 0.072 0.000 0.860 153 V CB 1.333 33.179 31.823 0.039 0.000 0.991 153 V HN 1.110 nan 8.190 nan 0.000 0.427 154 G N 3.228 112.057 108.800 0.048 0.000 2.399 154 G HA2 0.386 4.346 3.960 0.000 0.000 0.256 154 G HA3 0.386 4.346 3.960 0.000 0.000 0.256 154 G C -1.370 173.532 174.900 0.005 0.000 1.236 154 G CA -0.386 44.733 45.100 0.032 0.000 0.914 154 G HN 0.511 nan 8.290 nan 0.000 0.482 155 V N 0.790 120.697 119.914 -0.013 0.000 2.607 155 V HA 0.633 4.753 4.120 0.000 0.000 0.289 155 V C 0.296 176.339 176.094 -0.086 0.000 1.053 155 V CA -0.030 62.242 62.300 -0.047 0.000 0.996 155 V CB 1.334 33.125 31.823 -0.053 0.000 0.995 155 V HN 0.757 nan 8.190 nan 0.000 0.476 156 T N 3.440 117.929 114.554 -0.107 0.000 2.841 156 T HA 0.630 4.980 4.350 0.000 0.000 0.283 156 T C -0.072 174.505 174.700 -0.205 0.000 1.000 156 T CA -0.276 61.741 62.100 -0.138 0.000 0.977 156 T CB 1.602 70.423 68.868 -0.078 0.000 0.979 156 T HN 0.920 nan 8.240 nan 0.000 0.446 157 A N 2.426 125.071 122.820 -0.292 0.000 2.302 157 A HA 0.591 4.911 4.320 0.000 0.000 0.295 157 A C 0.426 177.964 177.584 -0.076 0.000 1.235 157 A CA -0.392 51.444 52.037 -0.335 0.000 0.876 157 A CB 0.266 18.909 19.000 -0.595 0.000 1.133 157 A HN 0.627 nan 8.150 nan 0.000 0.533 158 S N 2.156 117.820 115.700 -0.060 0.000 2.461 158 S HA 0.492 4.962 4.470 0.000 0.000 0.322 158 S C -0.036 174.585 174.600 0.035 0.000 1.063 158 S CA -0.322 57.881 58.200 0.005 0.000 1.120 158 S CB 0.296 63.491 63.200 -0.008 0.000 0.968 158 S HN 0.904 nan 8.310 nan 0.000 0.467 159 S N 3.255 118.977 115.700 0.038 0.000 2.475 159 S HA 0.333 4.803 4.470 0.000 0.000 0.298 159 S C 0.432 175.023 174.600 -0.015 0.000 1.119 159 S CA -0.634 57.566 58.200 0.001 0.000 1.085 159 S CB 1.126 64.264 63.200 -0.103 0.000 1.028 159 S HN 0.700 nan 8.310 nan 0.000 0.489 160 D N 2.352 122.749 120.400 -0.005 0.000 2.378 160 D HA 0.150 4.790 4.640 0.000 0.000 0.227 160 D C 0.101 176.389 176.300 -0.019 0.000 1.012 160 D CA 0.936 54.937 54.000 0.001 0.000 0.905 160 D CB 0.279 41.095 40.800 0.026 0.000 0.895 160 D HN 0.437 nan 8.370 nan 0.000 0.532 161 T N -1.421 113.092 114.554 -0.069 0.000 2.933 161 T HA 0.168 4.518 4.350 0.000 0.000 0.305 161 T C 0.006 174.645 174.700 -0.100 0.000 1.092 161 T CA -0.699 61.365 62.100 -0.059 0.000 1.008 161 T CB 0.949 69.754 68.868 -0.106 0.000 1.102 161 T HN -0.160 nan 8.240 nan 0.000 0.469 162 F N 2.092 121.920 119.950 -0.204 0.000 2.335 162 F HA 0.192 4.719 4.527 0.000 0.000 0.296 162 F C 0.792 176.275 175.800 -0.529 0.000 1.091 162 F CA 1.088 58.854 58.000 -0.390 0.000 1.399 162 F CB 0.135 38.844 39.000 -0.485 0.000 1.067 162 F HN 0.697 nan 8.300 nan 0.000 0.520 163 Y N 0.536 120.787 120.300 -0.082 0.000 2.344 163 Y HA 0.151 4.701 4.550 0.000 0.000 0.261 163 Y C -0.445 175.276 175.900 -0.299 0.000 1.080 163 Y CA 0.384 58.389 58.100 -0.158 0.000 1.151 163 Y CB -1.955 36.498 38.460 -0.012 0.000 1.059 163 Y HN -0.229 nan 8.280 nan 0.000 0.490 164 P HA -0.103 nan 4.420 nan 0.000 0.217 164 P C 1.464 178.489 177.300 -0.458 0.000 1.150 164 P CA 2.216 65.168 63.100 -0.247 0.000 0.832 164 P CB -0.234 31.375 31.700 -0.153 0.000 0.787 165 G N -0.252 108.160 108.800 -0.645 0.000 2.598 165 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 165 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 165 G C 1.340 175.840 174.900 -0.667 0.000 1.131 165 G CA 0.241 44.719 45.100 -1.037 0.000 0.785 165 G HN 0.370 nan 8.290 nan 0.000 0.539 166 Q N -0.575 118.795 119.800 -0.717 0.000 2.188 166 Q HA 0.197 4.537 4.340 0.000 0.000 0.212 166 Q C -0.044 175.624 176.000 -0.553 0.000 0.846 166 Q CA -0.310 54.809 55.803 -1.141 0.000 0.989 166 Q CB 0.538 28.498 28.738 -1.297 0.000 1.114 166 Q HN 0.516 nan 8.270 nan 0.000 0.488 167 E N 1.637 121.641 120.200 -0.327 0.000 2.228 167 E HA -0.232 4.118 4.350 0.000 0.000 0.213 167 E C -0.834 175.631 176.600 -0.226 0.000 1.282 167 E CA 0.222 56.487 56.400 -0.226 0.000 0.707 167 E CB -0.377 29.339 29.700 0.027 0.000 1.150 167 E HN 0.330 nan 8.360 nan 0.000 0.362 168 R N 0.035 120.376 120.500 -0.265 0.000 2.308 168 R HA 0.199 4.539 4.340 0.000 0.000 0.305 168 R C 0.328 176.533 176.300 -0.159 0.000 1.053 168 R CA -0.106 55.937 56.100 -0.096 0.000 0.957 168 R CB 0.499 30.798 30.300 -0.002 0.000 1.022 168 R HN 0.204 nan 8.270 nan 0.000 0.461 169 Y N 0.084 120.419 120.300 0.057 0.000 2.442 169 Y HA -0.004 4.546 4.550 -0.000 0.000 0.250 169 Y C 0.641 176.567 175.900 0.044 0.000 1.113 169 Y CA -0.249 57.878 58.100 0.044 0.000 1.273 169 Y CB 0.564 39.040 38.460 0.026 0.000 1.138 169 Y HN 0.542 nan 8.280 nan 0.000 0.522 170 D N 1.612 122.128 120.400 0.195 0.000 2.671 170 D HA 0.040 4.680 4.640 0.000 0.000 0.228 170 D C 0.124 176.479 176.300 0.090 0.000 1.102 170 D CA 0.313 54.397 54.000 0.140 0.000 1.044 170 D CB -0.304 40.585 40.800 0.150 0.000 1.113 170 D HN 0.228 nan 8.370 nan 0.000 0.480 171 T N -3.505 111.071 114.554 0.036 0.000 2.838 171 T HA 0.189 4.539 4.350 0.000 0.000 0.292 171 T C 0.801 175.498 174.700 -0.006 0.000 1.113 171 T CA -0.967 61.102 62.100 -0.052 0.000 1.008 171 T CB 1.172 69.984 68.868 -0.093 0.000 1.259 171 T HN 0.109 nan 8.240 nan 0.000 0.520 172 Y N 1.583 121.810 120.300 -0.120 0.000 2.128 172 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 172 Y C 2.758 178.634 175.900 -0.040 0.000 1.154 172 Y CA 2.805 60.860 58.100 -0.075 0.000 1.149 172 Y CB -0.337 38.071 38.460 -0.087 0.000 0.976 172 Y HN 0.759 nan 8.280 nan 0.000 0.505 173 S N -1.125 114.517 115.700 -0.096 0.000 2.406 173 S HA 0.125 4.595 4.470 0.000 0.000 0.224 173 S C 1.900 176.448 174.600 -0.087 0.000 1.030 173 S CA 0.677 58.788 58.200 -0.148 0.000 0.958 173 S CB -0.572 62.629 63.200 0.001 0.000 0.811 173 S HN 1.015 nan 8.310 nan 0.000 0.489 174 G N 2.070 110.859 108.800 -0.019 0.000 2.155 174 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 174 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 174 G C 0.038 175.025 174.900 0.146 0.000 0.983 174 G CA 0.450 45.589 45.100 0.064 0.000 0.676 174 G HN 1.027 nan 8.290 nan 0.000 0.528 175 R N -1.304 119.241 120.500 0.076 0.000 2.778 175 R HA 0.830 5.170 4.340 0.000 0.000 0.277 175 R C -0.988 175.311 176.300 -0.001 0.000 0.977 175 R CA -0.999 55.160 56.100 0.098 0.000 0.950 175 R CB 2.246 32.586 30.300 0.067 0.000 1.165 175 R HN 0.249 nan 8.270 nan 0.000 0.474 176 V N 2.536 122.459 119.914 0.015 0.000 2.588 176 V HA 0.252 4.372 4.120 0.000 0.000 0.304 176 V C -0.076 176.068 176.094 0.082 0.000 1.042 176 V CA -1.094 61.178 62.300 -0.048 0.000 0.877 176 V CB 1.828 33.499 31.823 -0.252 0.000 0.996 176 V HN 0.697 nan 8.190 nan 0.000 0.425 177 V N 5.675 125.662 119.914 0.121 0.000 2.901 177 V HA 0.036 4.156 4.120 0.000 0.000 0.307 177 V C 1.885 178.080 176.094 0.169 0.000 1.084 177 V CA 0.701 63.096 62.300 0.158 0.000 1.184 177 V CB 0.833 32.777 31.823 0.201 0.000 0.941 177 V HN 0.965 nan 8.190 nan 0.000 0.493 178 R N 3.054 123.628 120.500 0.123 0.000 2.134 178 R HA -0.275 4.065 4.340 0.000 0.000 0.248 178 R C 1.972 178.311 176.300 0.065 0.000 1.143 178 R CA 2.776 58.928 56.100 0.087 0.000 0.957 178 R CB -0.583 29.757 30.300 0.066 0.000 0.867 178 R HN 1.000 nan 8.270 nan 0.000 0.441 179 H N -1.081 117.968 119.070 -0.036 0.000 2.422 179 H HA -0.141 4.415 4.556 0.000 0.000 0.298 179 H C 1.143 176.271 175.328 -0.334 0.000 1.098 179 H CA 2.278 58.201 56.048 -0.207 0.000 1.315 179 H CB -0.129 29.453 29.762 -0.299 0.000 1.382 179 H HN 0.248 nan 8.280 nan 0.000 0.523 180 F N -0.163 119.800 119.950 0.023 0.000 2.695 180 F HA 0.189 4.716 4.527 -0.000 0.000 0.303 180 F C 0.728 176.505 175.800 -0.038 0.000 1.091 180 F CA -0.333 57.653 58.000 -0.024 0.000 1.300 180 F CB 0.378 39.407 39.000 0.049 0.000 1.071 180 F HN -0.188 nan 8.300 nan 0.000 0.578 181 K N 1.030 121.496 120.400 0.109 0.000 2.412 181 K HA 0.171 4.491 4.320 0.000 0.000 0.284 181 K C 1.121 177.739 176.600 0.029 0.000 1.046 181 K CA 0.832 57.184 56.287 0.109 0.000 0.999 181 K CB 0.279 32.838 32.500 0.099 0.000 0.941 181 K HN 0.407 nan 8.250 nan 0.000 0.474 182 G N 2.050 110.887 108.800 0.062 0.000 2.162 182 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 182 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 182 G C 1.014 175.843 174.900 -0.119 0.000 0.976 182 G CA 0.952 46.042 45.100 -0.016 0.000 0.655 182 G HN 0.622 nan 8.290 nan 0.000 0.533 183 S N -0.706 114.921 115.700 -0.121 0.000 2.383 183 S HA 0.035 4.505 4.470 0.000 0.000 0.227 183 S C 2.262 176.595 174.600 -0.445 0.000 1.026 183 S CA 1.633 59.611 58.200 -0.371 0.000 0.981 183 S CB -0.274 62.869 63.200 -0.096 0.000 0.818 183 S HN 0.645 nan 8.310 nan 0.000 0.472 184 M N 1.471 121.076 119.600 0.008 0.000 2.117 184 M HA -0.114 4.366 4.480 0.000 0.000 0.262 184 M C 2.362 178.679 176.300 0.029 0.000 1.065 184 M CA 1.967 57.375 55.300 0.181 0.000 1.114 184 M CB -0.269 32.504 32.600 0.288 0.000 1.361 184 M HN 0.464 nan 8.290 nan 0.000 0.408 185 E N -0.184 119.997 120.200 -0.030 0.000 2.085 185 E HA -0.235 4.115 4.350 0.000 0.000 0.194 185 E C 1.883 178.425 176.600 -0.097 0.000 0.994 185 E CA 1.356 57.729 56.400 -0.045 0.000 0.801 185 E CB 0.069 29.741 29.700 -0.046 0.000 0.743 185 E HN 0.494 nan 8.360 nan 0.000 0.453 186 E N -0.197 119.857 120.200 -0.243 0.000 2.031 186 E HA -0.195 4.155 4.350 0.000 0.000 0.193 186 E C 1.894 178.413 176.600 -0.135 0.000 0.994 186 E CA 1.190 57.406 56.400 -0.306 0.000 0.800 186 E CB -0.409 28.924 29.700 -0.611 0.000 0.752 186 E HN 0.499 nan 8.360 nan 0.000 0.447 187 W N 1.523 122.818 121.300 -0.008 0.000 2.338 187 W HA -0.188 4.472 4.660 -0.000 0.000 0.304 187 W C 2.601 179.085 176.519 -0.058 0.000 1.212 187 W CA 0.307 57.626 57.345 -0.044 0.000 1.264 187 W CB -0.337 29.066 29.460 -0.096 0.000 1.142 187 W HN 0.173 nan 8.180 nan 0.000 0.512 188 Q N 0.429 120.318 119.800 0.148 0.000 2.061 188 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 188 Q C 2.512 178.548 176.000 0.061 0.000 0.984 188 Q CA 1.913 57.758 55.803 0.069 0.000 0.846 188 Q CB -0.647 28.114 28.738 0.039 0.000 0.902 188 Q HN 0.337 nan 8.270 nan 0.000 0.421 189 A N 0.358 123.205 122.820 0.046 0.000 2.019 189 A HA -0.128 4.192 4.320 0.000 0.000 0.219 189 A C 1.843 179.460 177.584 0.054 0.000 1.164 189 A CA 1.190 53.248 52.037 0.035 0.000 0.644 189 A CB -0.335 18.669 19.000 0.007 0.000 0.805 189 A HN 0.316 nan 8.150 nan 0.000 0.449 190 M N -1.293 118.362 119.600 0.092 0.000 2.561 190 M HA 0.168 4.648 4.480 0.000 0.000 0.238 190 M C 1.294 177.647 176.300 0.088 0.000 1.131 190 M CA 0.763 56.128 55.300 0.108 0.000 1.046 190 M CB 0.265 32.979 32.600 0.190 0.000 1.532 190 M HN 0.609 nan 8.290 nan 0.000 0.497 191 G N 0.578 109.425 108.800 0.077 0.000 2.143 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 191 G C 0.050 174.974 174.900 0.039 0.000 0.981 191 G CA -0.173 44.965 45.100 0.063 0.000 0.665 191 G HN 0.309 nan 8.290 nan 0.000 0.528 192 V N 1.777 121.710 119.914 0.031 0.000 2.529 192 V HA 0.200 4.320 4.120 0.000 0.000 0.292 192 V C 1.859 177.899 176.094 -0.089 0.000 1.028 192 V CA 1.070 63.343 62.300 -0.046 0.000 1.074 192 V CB 1.156 32.928 31.823 -0.084 0.000 0.958 192 V HN 0.407 nan 8.190 nan 0.000 0.481 193 M N 3.617 123.150 119.600 -0.111 0.000 2.236 193 M HA 0.080 4.560 4.480 0.000 0.000 0.266 193 M C 0.692 176.882 176.300 -0.183 0.000 1.070 193 M CA 1.395 56.613 55.300 -0.136 0.000 1.137 193 M CB -0.072 32.470 32.600 -0.097 0.000 1.378 193 M HN 0.988 nan 8.290 nan 0.000 0.426 194 N N -2.324 116.247 118.700 -0.216 0.000 3.046 194 N HA 0.268 5.008 4.740 0.000 0.000 0.243 194 N C -1.818 173.526 175.510 -0.277 0.000 1.452 194 N CA -0.927 51.998 53.050 -0.208 0.000 0.882 194 N CB 1.049 39.475 38.487 -0.101 0.000 1.425 194 N HN -0.038 nan 8.380 nan 0.000 0.517 195 Y N -0.378 119.874 120.300 -0.081 0.000 2.352 195 Y HA 0.445 4.995 4.550 0.000 0.000 0.339 195 Y C -0.159 175.691 175.900 -0.083 0.000 0.992 195 Y CA -0.403 57.637 58.100 -0.100 0.000 1.100 195 Y CB 1.677 40.057 38.460 -0.133 0.000 1.192 195 Y HN 0.829 nan 8.280 nan 0.000 0.458 196 E N 0.663 120.927 120.200 0.107 0.000 2.415 196 E HA 0.504 4.854 4.350 0.000 0.000 0.255 196 E C -0.850 175.778 176.600 0.048 0.000 0.936 196 E CA -0.789 55.649 56.400 0.063 0.000 0.876 196 E CB 1.176 30.900 29.700 0.041 0.000 1.696 196 E HN 0.527 nan 8.360 nan 0.000 0.435 197 M N -0.651 118.972 119.600 0.038 0.000 2.289 197 M HA 0.324 4.804 4.480 0.000 0.000 0.335 197 M C -0.135 176.177 176.300 0.020 0.000 0.961 197 M CA 0.246 55.563 55.300 0.029 0.000 1.018 197 M CB 0.688 33.311 32.600 0.040 0.000 1.678 197 M HN 0.507 nan 8.290 nan 0.000 0.589 198 E N -0.700 119.510 120.200 0.016 0.000 2.535 198 E HA 0.065 4.415 4.350 0.000 0.000 0.216 198 E C 1.800 178.399 176.600 -0.003 0.000 0.845 198 E CA 0.609 57.014 56.400 0.008 0.000 1.306 198 E CB 0.372 30.080 29.700 0.012 0.000 1.291 198 E HN 0.296 nan 8.360 nan 0.000 0.635 199 S N 0.962 116.662 115.700 -0.000 0.000 2.382 199 S HA -0.118 4.352 4.470 0.000 0.000 0.228 199 S C 2.233 176.826 174.600 -0.011 0.000 1.027 199 S CA 1.021 59.216 58.200 -0.007 0.000 0.991 199 S CB -0.321 62.875 63.200 -0.005 0.000 0.823 199 S HN 0.228 nan 8.310 nan 0.000 0.469 200 A N 1.800 124.618 122.820 -0.003 0.000 1.883 200 A HA -0.068 4.252 4.320 0.000 0.000 0.217 200 A C 2.464 180.053 177.584 0.008 0.000 1.186 200 A CA 2.281 54.324 52.037 0.009 0.000 0.624 200 A CB -1.764 17.248 19.000 0.020 0.000 0.822 200 A HN 0.580 nan 8.150 nan 0.000 0.444 201 T N -0.060 114.492 114.554 -0.005 0.000 2.674 201 T HA -0.128 4.222 4.350 0.000 0.000 0.265 201 T C 1.889 176.516 174.700 -0.121 0.000 1.039 201 T CA 1.525 63.606 62.100 -0.031 0.000 1.150 201 T CB -0.464 68.394 68.868 -0.017 0.000 0.864 201 T HN 0.356 nan 8.240 nan 0.000 0.427 202 L N 1.042 122.197 121.223 -0.113 0.000 1.990 202 L HA -0.056 4.284 4.340 0.000 0.000 0.213 202 L C 2.223 179.002 176.870 -0.152 0.000 1.072 202 L CA 1.744 56.485 54.840 -0.166 0.000 0.755 202 L CB -0.679 41.318 42.059 -0.103 0.000 0.889 202 L HN 0.254 nan 8.230 nan 0.000 0.432 203 L N -1.355 119.828 121.223 -0.067 0.000 2.056 203 L HA -0.187 4.153 4.340 0.000 0.000 0.207 203 L C 2.383 179.257 176.870 0.006 0.000 1.078 203 L CA 1.688 56.517 54.840 -0.018 0.000 0.749 203 L CB -1.169 40.898 42.059 0.014 0.000 0.901 203 L HN 0.315 nan 8.230 nan 0.000 0.433 204 T N 0.664 115.222 114.554 0.006 0.000 2.674 204 T HA -0.224 4.126 4.350 0.000 0.000 0.265 204 T C 1.863 176.493 174.700 -0.116 0.000 1.039 204 T CA 1.976 64.106 62.100 0.050 0.000 1.150 204 T CB -0.259 68.658 68.868 0.081 0.000 0.864 204 T HN 0.446 nan 8.240 nan 0.000 0.427 205 M N 0.194 119.592 119.600 -0.336 0.000 2.229 205 M HA -0.012 4.468 4.480 0.000 0.000 0.264 205 M C 2.213 178.257 176.300 -0.426 0.000 1.063 205 M CA 1.497 56.376 55.300 -0.702 0.000 1.114 205 M CB -1.017 30.731 32.600 -1.420 0.000 1.387 205 M HN 0.189 nan 8.290 nan 0.000 0.420 206 C N 1.271 120.403 119.300 -0.280 0.000 2.500 206 C HA 0.200 4.660 4.460 0.000 0.000 0.279 206 C C 3.271 178.244 174.990 -0.029 0.000 1.288 206 C CA 0.931 59.855 59.018 -0.157 0.000 1.710 206 C CB -1.060 26.609 27.740 -0.119 0.000 2.052 206 C HN 0.762 nan 8.230 nan 0.000 0.488 207 A N 1.028 123.871 122.820 0.039 0.000 2.019 207 A HA -0.118 4.202 4.320 0.000 0.000 0.219 207 A C 2.128 179.829 177.584 0.195 0.000 1.164 207 A CA 2.077 54.215 52.037 0.167 0.000 0.644 207 A CB -0.566 18.607 19.000 0.288 0.000 0.805 207 A HN 0.705 nan 8.150 nan 0.000 0.449 208 S N -1.944 113.757 115.700 0.001 0.000 2.556 208 S HA 0.181 4.651 4.470 0.000 0.000 0.216 208 S C 0.962 175.517 174.600 -0.076 0.000 0.970 208 S CA 0.232 58.325 58.200 -0.178 0.000 0.912 208 S CB 0.115 62.968 63.200 -0.578 0.000 0.790 208 S HN 0.628 nan 8.310 nan 0.000 0.504 209 Q N 0.236 120.017 119.800 -0.033 0.000 2.093 209 Q HA 0.339 4.679 4.340 0.000 0.000 0.217 209 Q C 0.643 176.656 176.000 0.022 0.000 0.785 209 Q CA 0.095 55.893 55.803 -0.008 0.000 1.038 209 Q CB 1.139 29.858 28.738 -0.031 0.000 1.190 209 Q HN 0.650 nan 8.270 nan 0.000 0.468 210 G N 1.567 110.392 108.800 0.041 0.000 2.176 210 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 210 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 210 G C -0.192 174.748 174.900 0.067 0.000 1.024 210 G CA 0.127 45.261 45.100 0.056 0.000 0.755 210 G HN 0.233 nan 8.290 nan 0.000 0.507 211 L N -0.385 120.881 121.223 0.071 0.000 2.325 211 L HA 0.629 4.969 4.340 0.000 0.000 0.278 211 L C 0.957 177.903 176.870 0.126 0.000 1.023 211 L CA -1.116 53.796 54.840 0.121 0.000 0.811 211 L CB 1.419 43.566 42.059 0.147 0.000 1.249 211 L HN 0.059 nan 8.230 nan 0.000 0.431 212 R N 1.998 122.591 120.500 0.155 0.000 2.265 212 R HA 0.715 5.055 4.340 0.000 0.000 0.314 212 R C -0.649 175.754 176.300 0.172 0.000 1.053 212 R CA -0.419 55.758 56.100 0.129 0.000 0.931 212 R CB 1.400 31.754 30.300 0.089 0.000 1.024 212 R HN 0.697 nan 8.270 nan 0.000 0.457 213 A N 1.689 124.582 122.820 0.122 0.000 2.414 213 A HA 0.777 5.097 4.320 0.000 0.000 0.306 213 A C -0.600 177.027 177.584 0.072 0.000 1.054 213 A CA -0.660 51.448 52.037 0.118 0.000 0.724 213 A CB 2.111 21.151 19.000 0.068 0.000 1.267 213 A HN 0.759 nan 8.150 nan 0.000 0.418 214 G N -0.072 108.768 108.800 0.066 0.000 2.533 214 G HA2 0.665 4.625 3.960 0.000 0.000 0.304 214 G HA3 0.665 4.625 3.960 0.000 0.000 0.304 214 G C -1.143 173.777 174.900 0.033 0.000 1.263 214 G CA -0.576 44.545 45.100 0.035 0.000 0.964 214 G HN 1.029 nan 8.290 nan 0.000 0.479 215 M N 1.938 121.549 119.600 0.019 0.000 2.213 215 M HA 0.689 5.169 4.480 0.000 0.000 0.286 215 M C -1.818 174.489 176.300 0.012 0.000 1.008 215 M CA -0.741 54.569 55.300 0.017 0.000 0.937 215 M CB 1.939 34.547 32.600 0.013 0.000 1.600 215 M HN 0.599 nan 8.290 nan 0.000 0.450 216 V N 4.071 123.993 119.914 0.014 0.000 2.876 216 V HA 1.049 5.169 4.120 0.000 0.000 0.312 216 V C -1.546 174.559 176.094 0.019 0.000 1.085 216 V CA 0.054 62.362 62.300 0.014 0.000 0.945 216 V CB 2.062 33.889 31.823 0.007 0.000 1.017 216 V HN 1.152 nan 8.190 nan 0.000 0.428 217 A N 3.496 126.331 122.820 0.025 0.000 2.574 217 A HA 0.869 5.189 4.320 0.000 0.000 0.297 217 A C -0.331 177.276 177.584 0.038 0.000 1.062 217 A CA -0.080 51.974 52.037 0.028 0.000 0.686 217 A CB 1.806 20.820 19.000 0.023 0.000 1.285 217 A HN 1.493 nan 8.150 nan 0.000 0.403 218 G N 0.216 109.040 108.800 0.040 0.000 2.332 218 G HA2 0.527 4.487 3.960 0.000 0.000 0.310 218 G HA3 0.527 4.487 3.960 0.000 0.000 0.310 218 G C -0.484 174.436 174.900 0.034 0.000 1.123 218 G CA -0.361 44.767 45.100 0.047 0.000 0.873 218 G HN 0.937 nan 8.290 nan 0.000 0.460 219 V N 3.707 123.639 119.914 0.030 0.000 2.439 219 V HA 0.101 4.221 4.120 0.000 0.000 0.271 219 V C 1.283 177.384 176.094 0.011 0.000 1.040 219 V CA 0.104 62.413 62.300 0.014 0.000 1.002 219 V CB 0.608 32.432 31.823 0.002 0.000 1.000 219 V HN 0.771 nan 8.190 nan 0.000 0.477 220 I N 3.010 123.589 120.570 0.015 0.000 4.070 220 I HA 0.479 4.649 4.170 0.000 0.000 0.328 220 I C 0.180 176.307 176.117 0.016 0.000 1.298 220 I CA 0.324 61.633 61.300 0.015 0.000 1.173 220 I CB 0.848 38.861 38.000 0.022 0.000 1.051 220 I HN 0.365 nan 8.210 nan 0.000 0.409 221 V N 1.690 121.612 119.914 0.014 0.000 2.891 221 V HA 0.389 4.509 4.120 0.000 0.000 0.304 221 V C -1.426 174.667 176.094 -0.002 0.000 1.171 221 V CA -0.608 61.700 62.300 0.013 0.000 0.943 221 V CB 2.345 34.184 31.823 0.028 0.000 1.037 221 V HN 0.325 nan 8.190 nan 0.000 0.427 222 N N 4.154 122.849 118.700 -0.008 0.000 2.446 222 N HA 0.348 5.088 4.740 0.000 0.000 0.265 222 N C 0.754 176.261 175.510 -0.004 0.000 0.975 222 N CA -0.591 52.446 53.050 -0.021 0.000 0.928 222 N CB 1.725 40.190 38.487 -0.037 0.000 1.160 222 N HN 0.514 nan 8.380 nan 0.000 0.495 223 R N 0.958 121.461 120.500 0.004 0.000 2.285 223 R HA -0.043 4.297 4.340 0.000 0.000 0.213 223 R C 1.316 177.630 176.300 0.024 0.000 1.068 223 R CA 1.020 57.135 56.100 0.025 0.000 1.004 223 R CB -0.485 29.849 30.300 0.057 0.000 0.873 223 R HN 0.663 nan 8.270 nan 0.000 0.467 224 T N -2.421 112.137 114.554 0.008 0.000 3.081 224 T HA 0.008 4.358 4.350 0.000 0.000 0.250 224 T C 1.599 176.303 174.700 0.007 0.000 1.100 224 T CA 0.226 62.330 62.100 0.008 0.000 1.038 224 T CB 0.257 69.124 68.868 -0.003 0.000 0.962 224 T HN 0.375 nan 8.240 nan 0.000 0.516 225 Q N 0.531 120.334 119.800 0.006 0.000 2.619 225 Q HA 0.261 4.601 4.340 0.000 0.000 0.230 225 Q C 0.697 176.704 176.000 0.012 0.000 0.871 225 Q CA -0.325 55.482 55.803 0.007 0.000 0.934 225 Q CB 0.213 28.953 28.738 0.003 0.000 1.183 225 Q HN 0.614 nan 8.270 nan 0.000 0.631 226 Q N 0.061 119.870 119.800 0.015 0.000 2.435 226 Q HA 0.310 4.650 4.340 0.000 0.000 0.282 226 Q C -0.463 175.553 176.000 0.027 0.000 1.020 226 Q CA -0.263 55.552 55.803 0.021 0.000 0.820 226 Q CB 1.974 30.723 28.738 0.018 0.000 1.436 226 Q HN 0.106 nan 8.270 nan 0.000 0.395 227 E N 1.512 121.734 120.200 0.036 0.000 2.216 227 E HA 0.162 4.512 4.350 0.000 0.000 0.192 227 E C 0.006 176.638 176.600 0.054 0.000 0.973 227 E CA 0.433 56.861 56.400 0.047 0.000 0.851 227 E CB 0.219 29.955 29.700 0.061 0.000 0.804 227 E HN 0.647 nan 8.360 nan 0.000 0.477 228 I N 2.977 123.575 120.570 0.047 0.000 2.379 228 I HA 0.279 4.449 4.170 0.000 0.000 0.290 228 I C -2.091 174.046 176.117 0.034 0.000 1.063 228 I CA -2.026 59.300 61.300 0.044 0.000 1.351 228 I CB 0.587 38.609 38.000 0.038 0.000 1.410 228 I HN -0.044 nan 8.210 nan 0.000 0.505 229 P HA 0.191 nan 4.420 nan 0.000 0.279 229 P C -0.701 176.609 177.300 0.017 0.000 1.239 229 P CA -0.577 62.539 63.100 0.026 0.000 0.789 229 P CB 0.564 32.283 31.700 0.031 0.000 0.933 230 N N 1.239 119.946 118.700 0.011 0.000 2.497 230 N HA 0.294 5.034 4.740 0.000 0.000 0.271 230 N C 0.169 175.681 175.510 0.004 0.000 1.142 230 N CA -0.314 52.740 53.050 0.006 0.000 0.965 230 N CB 0.318 38.807 38.487 0.002 0.000 1.077 230 N HN 0.373 nan 8.380 nan 0.000 0.462 231 A N 3.266 126.087 122.820 0.003 0.000 2.916 231 A HA 0.091 4.411 4.320 0.000 0.000 0.254 231 A C 0.939 178.522 177.584 -0.002 0.000 1.544 231 A CA -0.034 52.004 52.037 0.000 0.000 1.224 231 A CB -0.720 18.281 19.000 0.000 0.000 1.012 231 A HN 0.905 nan 8.150 nan 0.000 0.636 232 E N -1.724 118.474 120.200 -0.003 0.000 2.926 232 E HA -0.073 4.277 4.350 0.000 0.000 0.232 232 E C 1.094 177.689 176.600 -0.009 0.000 1.095 232 E CA 0.975 57.372 56.400 -0.006 0.000 1.755 232 E CB -0.256 29.440 29.700 -0.006 0.000 2.411 232 E HN 0.401 nan 8.360 nan 0.000 1.046 233 T N 1.759 116.307 114.554 -0.010 0.000 2.867 233 T HA -0.058 4.292 4.350 0.000 0.000 0.268 233 T C 1.896 176.590 174.700 -0.011 0.000 1.057 233 T CA 1.367 63.457 62.100 -0.016 0.000 1.136 233 T CB -0.162 68.696 68.868 -0.017 0.000 0.874 233 T HN 0.117 nan 8.240 nan 0.000 0.466 234 M N 1.192 120.790 119.600 -0.004 0.000 2.108 234 M HA -0.155 4.325 4.480 0.000 0.000 0.261 234 M C 2.841 179.141 176.300 0.000 0.000 1.066 234 M CA 2.166 57.466 55.300 0.000 0.000 1.107 234 M CB -0.314 32.287 32.600 0.001 0.000 1.356 234 M HN 0.366 nan 8.290 nan 0.000 0.406 235 K N -0.467 119.932 120.400 -0.003 0.000 2.103 235 K HA -0.127 4.193 4.320 0.000 0.000 0.204 235 K C 1.598 178.201 176.600 0.005 0.000 1.052 235 K CA 1.556 57.842 56.287 -0.002 0.000 0.945 235 K CB -0.889 31.608 32.500 -0.005 0.000 0.722 235 K HN 0.586 nan 8.250 nan 0.000 0.443 236 Q N -0.243 119.557 119.800 0.001 0.000 2.046 236 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 236 Q C 2.310 178.321 176.000 0.018 0.000 0.975 236 Q CA 2.012 57.817 55.803 0.003 0.000 0.836 236 Q CB -0.040 28.682 28.738 -0.026 0.000 0.896 236 Q HN 0.656 nan 8.270 nan 0.000 0.428 237 T N 0.571 115.127 114.554 0.002 0.000 2.821 237 T HA -0.163 4.187 4.350 0.000 0.000 0.267 237 T C 1.517 176.257 174.700 0.066 0.000 1.046 237 T CA 1.198 63.312 62.100 0.024 0.000 1.139 237 T CB -0.144 68.727 68.868 0.004 0.000 0.871 237 T HN 0.342 nan 8.240 nan 0.000 0.454 238 E N 1.115 121.339 120.200 0.039 0.000 2.051 238 E HA -0.158 4.192 4.350 0.000 0.000 0.192 238 E C 2.461 179.082 176.600 0.035 0.000 0.991 238 E CA 1.535 57.953 56.400 0.029 0.000 0.799 238 E CB -0.051 29.654 29.700 0.009 0.000 0.748 238 E HN 0.607 nan 8.360 nan 0.000 0.449 239 S N -0.378 115.347 115.700 0.041 0.000 2.402 239 S HA -0.182 4.288 4.470 0.000 0.000 0.229 239 S C 2.010 176.647 174.600 0.062 0.000 1.021 239 S CA 0.941 59.162 58.200 0.035 0.000 0.974 239 S CB -0.513 62.705 63.200 0.029 0.000 0.800 239 S HN 0.385 nan 8.310 nan 0.000 0.484 240 H N 1.427 120.489 119.070 -0.012 0.000 2.357 240 H HA 0.081 4.637 4.556 0.000 0.000 0.301 240 H C 2.371 177.693 175.328 -0.010 0.000 1.082 240 H CA 1.522 57.565 56.048 -0.010 0.000 1.342 240 H CB -0.250 29.509 29.762 -0.005 0.000 1.389 240 H HN 0.586 nan 8.280 nan 0.000 0.511 241 A N 0.136 123.007 122.820 0.085 0.000 2.016 241 A HA -0.020 4.300 4.320 0.000 0.000 0.217 241 A C 2.656 180.235 177.584 -0.008 0.000 1.162 241 A CA 0.707 52.761 52.037 0.029 0.000 0.662 241 A CB -0.486 18.542 19.000 0.047 0.000 0.812 241 A HN 0.253 nan 8.150 nan 0.000 0.450 242 V N 0.268 120.177 119.914 -0.009 0.000 2.427 242 V HA -0.228 3.892 4.120 0.000 0.000 0.248 242 V C 2.580 178.649 176.094 -0.042 0.000 1.051 242 V CA 2.432 64.717 62.300 -0.024 0.000 1.048 242 V CB -0.445 31.362 31.823 -0.026 0.000 0.666 242 V HN 0.662 nan 8.190 nan 0.000 0.456 243 K N 0.495 120.858 120.400 -0.060 0.000 2.097 243 K HA -0.100 4.220 4.320 0.000 0.000 0.205 243 K C 1.770 178.319 176.600 -0.085 0.000 1.050 243 K CA 1.654 57.892 56.287 -0.081 0.000 0.938 243 K CB -0.430 32.000 32.500 -0.117 0.000 0.718 243 K HN 0.450 nan 8.250 nan 0.000 0.442 244 I N -0.349 120.165 120.570 -0.094 0.000 2.202 244 I HA -0.229 3.941 4.170 0.000 0.000 0.242 244 I C 2.181 178.268 176.117 -0.051 0.000 1.091 244 I CA 0.897 62.150 61.300 -0.078 0.000 1.368 244 I CB -0.252 37.705 38.000 -0.071 0.000 1.058 244 I HN 0.017 nan 8.210 nan 0.000 0.410 245 V N 0.253 120.144 119.914 -0.038 0.000 2.427 245 V HA -0.191 3.929 4.120 0.000 0.000 0.248 245 V C 2.332 178.409 176.094 -0.029 0.000 1.051 245 V CA 1.565 63.850 62.300 -0.026 0.000 1.048 245 V CB 0.187 32.002 31.823 -0.014 0.000 0.666 245 V HN 0.211 nan 8.190 nan 0.000 0.456 246 V N 0.011 119.905 119.914 -0.034 0.000 2.358 246 V HA -0.176 3.944 4.120 0.000 0.000 0.246 246 V C 2.501 178.575 176.094 -0.034 0.000 1.047 246 V CA 2.168 64.448 62.300 -0.032 0.000 1.035 246 V CB -0.534 31.269 31.823 -0.034 0.000 0.658 246 V HN 0.669 nan 8.190 nan 0.000 0.452 247 E N 0.919 121.094 120.200 -0.041 0.000 2.106 247 E HA -0.139 4.211 4.350 0.000 0.000 0.192 247 E C 2.078 178.655 176.600 -0.039 0.000 0.984 247 E CA 1.575 57.950 56.400 -0.042 0.000 0.806 247 E CB -0.407 29.262 29.700 -0.051 0.000 0.750 247 E HN 0.501 nan 8.360 nan 0.000 0.458 248 A N 0.741 123.537 122.820 -0.040 0.000 1.930 248 A HA 0.026 4.346 4.320 0.000 0.000 0.217 248 A C 2.432 179.995 177.584 -0.035 0.000 1.175 248 A CA 1.785 53.799 52.037 -0.039 0.000 0.627 248 A CB -0.931 18.046 19.000 -0.038 0.000 0.815 248 A HN 0.377 nan 8.150 nan 0.000 0.443 249 A N -0.391 122.410 122.820 -0.031 0.000 1.972 249 A HA -0.169 4.151 4.320 0.000 0.000 0.219 249 A C 2.206 179.773 177.584 -0.029 0.000 1.169 249 A CA 1.655 53.674 52.037 -0.030 0.000 0.635 249 A CB -0.450 18.533 19.000 -0.028 0.000 0.810 249 A HN 0.521 nan 8.150 nan 0.000 0.446 250 R N -0.925 119.558 120.500 -0.028 0.000 2.120 250 R HA -0.055 4.285 4.340 0.000 0.000 0.234 250 R C 2.225 178.510 176.300 -0.025 0.000 1.123 250 R CA 1.485 57.569 56.100 -0.025 0.000 0.975 250 R CB -0.134 30.151 30.300 -0.025 0.000 0.866 250 R HN 0.481 nan 8.270 nan 0.000 0.446 251 R N -0.531 119.952 120.500 -0.029 0.000 2.240 251 R HA 0.060 4.400 4.340 0.000 0.000 0.203 251 R C 1.313 177.597 176.300 -0.027 0.000 1.011 251 R CA 0.609 56.692 56.100 -0.029 0.000 1.007 251 R CB 0.278 30.556 30.300 -0.037 0.000 0.911 251 R HN 0.176 nan 8.270 nan 0.000 0.468 252 L N 0.221 121.427 121.223 -0.028 0.000 2.640 252 L HA 0.221 4.561 4.340 0.000 0.000 0.230 252 L C 0.241 177.097 176.870 -0.023 0.000 1.123 252 L CA -0.221 54.604 54.840 -0.025 0.000 0.900 252 L CB 0.230 42.273 42.059 -0.027 0.000 1.146 252 L HN 0.036 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502