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 1fpz_1_C DATA FIRST_RESID 23 DATA SEQUENCE EQTPIHISWL SLSRVNCSQF LGLCALPGCK FKDVRRNVQK DTEELKSCGI DATA SEQUENCE QDIFVFCTRG ELSKYRVPNL LDLYQQCGII THHHPIADGG TPDIASCCEI DATA SEQUENCE MEELTTCLKN YRKTLIHSYG GLGRSCLVAA CLLLYLSDTI SPEQAIDSLR DATA SEQUENCE DLRGSGAIQT IKQYNYLHEF RDKLAAHL 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.603 176.600 0.005 0.000 1.382 23 E CA 0.000 56.402 56.400 0.004 0.000 0.976 23 E CB 0.000 29.703 29.700 0.005 0.000 0.812 24 Q N 1.299 121.101 119.800 0.003 0.000 2.319 24 Q HA 0.216 4.556 4.340 -0.000 0.000 0.202 24 Q C 0.072 176.075 176.000 0.004 0.000 0.896 24 Q CA 0.540 56.345 55.803 0.004 0.000 0.942 24 Q CB 1.207 29.947 28.738 0.003 0.000 1.083 24 Q HN 0.116 nan 8.270 nan 0.000 0.510 25 T N 2.092 116.646 114.554 0.001 0.000 2.897 25 T HA 0.120 4.470 4.350 -0.000 0.000 0.294 25 T C -1.589 173.116 174.700 0.009 0.000 1.004 25 T CA -1.173 60.927 62.100 0.001 0.000 1.106 25 T CB 1.322 70.185 68.868 -0.009 0.000 0.949 25 T HN -0.010 nan 8.240 nan 0.000 0.520 26 P HA -0.166 nan 4.420 nan 0.000 0.209 26 P C 0.956 178.272 177.300 0.027 0.000 1.080 26 P CA 1.441 64.558 63.100 0.029 0.000 0.971 26 P CB 0.160 31.887 31.700 0.044 0.000 0.768 27 I N -8.142 112.451 120.570 0.038 0.000 4.907 27 I HA 0.017 4.186 4.170 -0.000 0.000 0.342 27 I C -0.705 175.446 176.117 0.057 0.000 0.627 27 I CA 0.424 61.737 61.300 0.022 0.000 1.565 27 I CB -0.305 37.693 38.000 -0.002 0.000 3.239 27 I HN 0.212 nan 8.210 nan 0.000 1.004 28 H N 2.514 121.551 119.070 -0.055 0.000 3.675 28 H HA -0.085 4.471 4.556 -0.000 0.000 0.277 28 H C -1.021 174.223 175.328 -0.141 0.000 0.717 28 H CA 1.201 57.203 56.048 -0.077 0.000 0.819 28 H CB -0.407 29.315 29.762 -0.067 0.000 1.377 28 H HN 0.380 nan 8.280 nan 0.000 0.307 29 I N 4.579 124.718 120.570 -0.719 0.000 2.474 29 I HA 0.161 4.331 4.170 -0.000 0.000 0.294 29 I C 0.178 175.648 176.117 -1.079 0.000 1.005 29 I CA -0.502 60.311 61.300 -0.810 0.000 1.113 29 I CB 1.920 39.410 38.000 -0.851 0.000 1.289 29 I HN 0.354 nan 8.210 nan 0.000 0.436 30 S N 4.780 120.017 115.700 -0.771 0.000 2.429 30 S HA 0.343 4.813 4.470 -0.000 0.000 0.302 30 S C -1.155 173.201 174.600 -0.407 0.000 1.115 30 S CA -0.549 57.378 58.200 -0.455 0.000 1.095 30 S CB 0.376 63.464 63.200 -0.186 0.000 0.987 30 S HN 0.349 nan 8.310 nan 0.000 0.474 31 W N 3.745 125.024 121.300 -0.034 0.000 2.332 31 W HA 0.445 5.105 4.660 -0.000 0.000 0.306 31 W C -0.181 176.444 176.519 0.177 0.000 1.149 31 W CA -0.746 56.635 57.345 0.060 0.000 1.271 31 W CB 0.481 29.943 29.460 0.003 0.000 1.243 31 W HN 0.387 nan 8.180 nan 0.000 0.459 32 L N 4.940 126.374 121.223 0.351 0.000 2.278 32 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 32 L C 0.538 177.483 176.870 0.126 0.000 1.072 32 L CA -0.050 54.910 54.840 0.199 0.000 0.819 32 L CB 0.541 42.635 42.059 0.059 0.000 1.176 32 L HN 0.298 nan 8.230 nan 0.000 0.435 33 S N 5.510 121.206 115.700 -0.007 0.000 2.549 33 S HA 0.295 4.765 4.470 -0.000 0.000 0.279 33 S C 0.670 175.010 174.600 -0.435 0.000 1.321 33 S CA -0.424 57.390 58.200 -0.644 0.000 1.054 33 S CB 0.348 63.357 63.200 -0.317 0.000 0.899 33 S HN 0.724 nan 8.310 nan 0.000 0.497 34 L N 4.294 125.192 121.223 -0.542 0.000 2.769 34 L HA 0.139 4.479 4.340 -0.000 0.000 0.240 34 L C 2.224 178.953 176.870 -0.236 0.000 1.163 34 L CA 0.098 54.763 54.840 -0.292 0.000 0.962 34 L CB -0.306 41.608 42.059 -0.242 0.000 1.258 34 L HN 0.878 nan 8.230 nan 0.000 0.513 35 S N -0.018 115.523 115.700 -0.265 0.000 2.400 35 S HA -0.236 4.234 4.470 -0.000 0.000 0.232 35 S C 2.025 176.563 174.600 -0.103 0.000 1.025 35 S CA 0.860 58.964 58.200 -0.161 0.000 0.993 35 S CB -0.222 62.900 63.200 -0.130 0.000 0.808 35 S HN 0.325 nan 8.310 nan 0.000 0.478 36 R N 0.464 120.905 120.500 -0.098 0.000 2.193 36 R HA 0.176 4.516 4.340 -0.000 0.000 0.229 36 R C 1.393 177.656 176.300 -0.063 0.000 1.110 36 R CA 0.823 56.883 56.100 -0.066 0.000 0.988 36 R CB -0.445 29.819 30.300 -0.059 0.000 0.871 36 R HN 0.410 nan 8.270 nan 0.000 0.458 37 V N 0.615 120.483 119.914 -0.077 0.000 3.271 37 V HA 0.113 4.233 4.120 -0.000 0.000 0.327 37 V C 0.078 176.134 176.094 -0.062 0.000 1.389 37 V CA 0.077 62.339 62.300 -0.064 0.000 1.156 37 V CB -0.852 30.931 31.823 -0.066 0.000 1.103 37 V HN 0.602 nan 8.190 nan 0.000 0.453 38 N N -0.031 118.630 118.700 -0.066 0.000 2.783 38 N HA -0.200 4.540 4.740 -0.000 0.000 0.247 38 N C -0.332 175.141 175.510 -0.062 0.000 1.089 38 N CA 0.530 53.547 53.050 -0.055 0.000 0.690 38 N CB -0.902 37.562 38.487 -0.039 0.000 0.991 38 N HN 0.513 nan 8.380 nan 0.000 0.552 39 C N 0.971 120.213 119.300 -0.096 0.000 2.441 39 C HA 0.499 4.959 4.460 -0.000 0.000 0.318 39 C C 1.847 176.746 174.990 -0.151 0.000 1.222 39 C CA 0.157 59.107 59.018 -0.113 0.000 1.474 39 C CB 1.348 29.009 27.740 -0.133 0.000 2.125 39 C HN 0.510 nan 8.230 nan 0.000 0.479 40 S N 3.387 119.021 115.700 -0.109 0.000 2.481 40 S HA -0.029 4.440 4.470 -0.000 0.000 0.231 40 S C 0.552 175.091 174.600 -0.102 0.000 0.996 40 S CA 0.511 58.665 58.200 -0.077 0.000 0.942 40 S CB -0.195 63.009 63.200 0.006 0.000 0.768 40 S HN 0.896 nan 8.310 nan 0.000 0.520 41 Q N -0.313 119.378 119.800 -0.182 0.000 2.162 41 Q HA 0.624 4.964 4.340 -0.000 0.000 0.197 41 Q C -1.283 174.558 176.000 -0.265 0.000 1.013 41 Q CA -0.589 55.147 55.803 -0.111 0.000 1.040 41 Q CB 0.533 29.164 28.738 -0.178 0.000 1.114 41 Q HN 0.366 nan 8.270 nan 0.000 0.547 42 F N 0.340 120.249 119.950 -0.068 0.000 2.551 42 F HA 0.424 4.951 4.527 -0.000 0.000 0.316 42 F C -0.864 175.036 175.800 0.166 0.000 1.089 42 F CA -0.945 57.083 58.000 0.046 0.000 0.915 42 F CB 1.330 40.354 39.000 0.040 0.000 1.186 42 F HN 0.252 nan 8.300 nan 0.000 0.456 43 L N 2.386 123.793 121.223 0.308 0.000 2.296 43 L HA 0.845 5.185 4.340 -0.000 0.000 0.286 43 L C -0.057 176.932 176.870 0.198 0.000 1.023 43 L CA -0.136 54.825 54.840 0.201 0.000 0.812 43 L CB 1.213 43.277 42.059 0.009 0.000 1.223 43 L HN 0.645 nan 8.230 nan 0.000 0.421 44 G N 5.023 113.841 108.800 0.029 0.000 2.420 44 G HA2 0.574 4.534 3.960 -0.000 0.000 0.284 44 G HA3 0.574 4.534 3.960 -0.000 0.000 0.284 44 G C -1.366 173.341 174.900 -0.322 0.000 1.177 44 G CA -0.408 44.372 45.100 -0.534 0.000 0.841 44 G HN 0.577 nan 8.290 nan 0.000 0.527 45 L N 1.094 122.102 121.223 -0.358 0.000 2.410 45 L HA 0.613 4.953 4.340 -0.000 0.000 0.270 45 L C 0.141 176.877 176.870 -0.223 0.000 0.983 45 L CA -0.378 54.348 54.840 -0.190 0.000 0.822 45 L CB 2.127 44.117 42.059 -0.115 0.000 1.285 45 L HN 0.932 nan 8.230 nan 0.000 0.409 46 C N 0.915 120.145 119.300 -0.117 0.000 3.340 46 C HA 1.003 5.463 4.460 -0.000 0.000 0.333 46 C C 0.059 175.003 174.990 -0.077 0.000 1.464 46 C CA -0.705 58.235 59.018 -0.131 0.000 1.337 46 C CB 1.121 28.756 27.740 -0.174 0.000 1.740 46 C HN 0.955 nan 8.230 nan 0.000 0.450 47 A N 0.277 123.019 122.820 -0.129 0.000 2.252 47 A HA 0.667 4.987 4.320 -0.000 0.000 0.305 47 A C -0.251 177.174 177.584 -0.265 0.000 1.097 47 A CA -0.488 51.447 52.037 -0.171 0.000 0.849 47 A CB 0.143 19.022 19.000 -0.202 0.000 1.142 47 A HN 1.821 nan 8.150 nan 0.000 0.499 48 L N 1.640 122.706 121.223 -0.262 0.000 2.700 48 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 48 L C -2.238 174.501 176.870 -0.219 0.000 1.176 48 L CA -0.965 53.704 54.840 -0.285 0.000 0.961 48 L CB -0.558 41.491 42.059 -0.017 0.000 1.249 48 L HN 0.305 nan 8.230 nan 0.000 0.487 49 P HA 0.247 nan 4.420 nan 0.000 0.268 49 P C 0.594 177.875 177.300 -0.032 0.000 1.205 49 P CA 0.711 63.758 63.100 -0.088 0.000 0.771 49 P CB 0.797 32.504 31.700 0.011 0.000 0.858 50 G N 1.755 110.550 108.800 -0.009 0.000 2.166 50 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 50 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 50 G C 0.483 175.405 174.900 0.036 0.000 0.986 50 G CA -0.048 45.059 45.100 0.011 0.000 0.683 50 G HN 0.794 nan 8.290 nan 0.000 0.527 51 C N 0.693 120.016 119.300 0.037 0.000 2.634 51 C HA 0.542 5.002 4.460 -0.000 0.000 0.418 51 C C 0.835 175.900 174.990 0.125 0.000 1.373 51 C CA 0.064 59.139 59.018 0.096 0.000 1.756 51 C CB -0.175 27.599 27.740 0.056 0.000 2.589 51 C HN 0.410 nan 8.230 nan 0.000 0.602 52 K N 4.649 125.168 120.400 0.198 0.000 2.572 52 K HA 0.542 4.862 4.320 -0.000 0.000 0.244 52 K C -1.308 175.496 176.600 0.340 0.000 0.965 52 K CA -0.173 56.229 56.287 0.191 0.000 0.943 52 K CB 1.084 33.664 32.500 0.134 0.000 1.154 52 K HN 0.642 nan 8.250 nan 0.000 0.447 53 F N 3.866 123.886 119.950 0.116 0.000 2.689 53 F HA 0.153 4.680 4.527 -0.000 0.000 0.332 53 F C -1.187 174.673 175.800 0.099 0.000 1.209 53 F CA -0.935 57.156 58.000 0.152 0.000 1.028 53 F CB 0.998 40.139 39.000 0.236 0.000 1.291 53 F HN 0.408 nan 8.300 nan 0.000 0.500 54 K N 4.191 124.320 120.400 -0.451 0.000 4.771 54 K HA -0.248 4.072 4.320 -0.000 0.000 0.393 54 K C 0.115 176.653 176.600 -0.103 0.000 0.791 54 K CA 1.263 57.359 56.287 -0.318 0.000 0.923 54 K CB -0.705 31.521 32.500 -0.457 0.000 1.987 54 K HN 0.812 nan 8.250 nan 0.000 0.311 55 D N -0.100 120.265 120.400 -0.059 0.000 2.328 55 D HA -0.181 4.459 4.640 -0.000 0.000 0.167 55 D C -0.571 175.734 176.300 0.008 0.000 1.205 55 D CA 1.769 55.758 54.000 -0.019 0.000 1.128 55 D CB -0.354 40.437 40.800 -0.015 0.000 1.157 55 D HN 0.393 nan 8.370 nan 0.000 0.468 56 V N 2.008 121.944 119.914 0.036 0.000 2.333 56 V HA 0.493 4.613 4.120 -0.000 0.000 0.274 56 V C -0.010 176.121 176.094 0.061 0.000 1.028 56 V CA -0.237 62.094 62.300 0.052 0.000 0.851 56 V CB 1.439 33.309 31.823 0.079 0.000 1.000 56 V HN 0.020 nan 8.190 nan 0.000 0.456 57 R N 5.824 126.347 120.500 0.037 0.000 2.422 57 R HA 0.583 4.923 4.340 -0.000 0.000 0.307 57 R C -0.403 175.914 176.300 0.029 0.000 1.004 57 R CA -0.420 55.703 56.100 0.040 0.000 0.882 57 R CB 1.834 32.150 30.300 0.026 0.000 1.164 57 R HN 0.633 nan 8.270 nan 0.000 0.489 58 R N 0.955 121.475 120.500 0.034 0.000 2.923 58 R HA 0.442 4.782 4.340 -0.000 0.000 0.252 58 R C -0.163 176.151 176.300 0.024 0.000 1.130 58 R CA -1.019 55.094 56.100 0.022 0.000 1.043 58 R CB 1.498 31.806 30.300 0.013 0.000 1.205 58 R HN 0.313 nan 8.270 nan 0.000 0.495 59 N N 1.139 119.850 118.700 0.019 0.000 2.479 59 N HA 0.060 4.800 4.740 -0.000 0.000 0.261 59 N C 0.896 176.416 175.510 0.017 0.000 0.979 59 N CA -0.123 52.938 53.050 0.018 0.000 0.930 59 N CB 1.763 40.260 38.487 0.016 0.000 1.172 59 N HN 0.470 nan 8.380 nan 0.000 0.499 60 V N 3.130 123.052 119.914 0.013 0.000 2.324 60 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 60 V C 1.890 177.995 176.094 0.018 0.000 1.060 60 V CA 1.562 63.866 62.300 0.007 0.000 1.042 60 V CB -0.789 31.024 31.823 -0.017 0.000 0.650 60 V HN 0.558 nan 8.190 nan 0.000 0.450 61 Q N 0.671 120.481 119.800 0.016 0.000 2.119 61 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 61 Q C 2.330 178.351 176.000 0.034 0.000 0.972 61 Q CA 1.930 57.748 55.803 0.025 0.000 0.847 61 Q CB -0.458 28.290 28.738 0.017 0.000 0.903 61 Q HN 0.781 nan 8.270 nan 0.000 0.433 62 K N 0.607 121.024 120.400 0.028 0.000 2.026 62 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 62 K C 1.065 177.687 176.600 0.036 0.000 1.048 62 K CA 1.783 58.087 56.287 0.028 0.000 0.929 62 K CB -0.030 32.483 32.500 0.021 0.000 0.713 62 K HN 0.088 nan 8.250 nan 0.000 0.439 63 D N -0.018 120.404 120.400 0.038 0.000 2.097 63 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 63 D C 1.857 178.201 176.300 0.074 0.000 0.989 63 D CA 1.599 55.625 54.000 0.044 0.000 0.827 63 D CB -0.557 40.265 40.800 0.037 0.000 0.966 63 D HN 0.276 nan 8.370 nan 0.000 0.456 64 T N 1.160 115.780 114.554 0.109 0.000 2.746 64 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 64 T C 1.651 176.410 174.700 0.099 0.000 1.039 64 T CA 0.958 63.158 62.100 0.166 0.000 1.142 64 T CB -0.072 68.918 68.868 0.203 0.000 0.866 64 T HN 0.156 nan 8.240 nan 0.000 0.444 65 E N 0.726 120.969 120.200 0.072 0.000 2.153 65 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 65 E C 2.284 178.912 176.600 0.046 0.000 0.988 65 E CA 0.955 57.386 56.400 0.053 0.000 0.811 65 E CB -0.167 29.558 29.700 0.042 0.000 0.746 65 E HN 0.497 nan 8.360 nan 0.000 0.466 66 E N 1.222 121.449 120.200 0.044 0.000 2.072 66 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 66 E C 2.168 178.792 176.600 0.040 0.000 0.985 66 E CA 0.809 57.232 56.400 0.039 0.000 0.801 66 E CB -0.341 29.380 29.700 0.034 0.000 0.750 66 E HN 0.185 nan 8.360 nan 0.000 0.452 67 L N 0.182 121.426 121.223 0.035 0.000 2.046 67 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 67 L C 2.528 179.417 176.870 0.032 0.000 1.077 67 L CA 1.469 56.321 54.840 0.020 0.000 0.747 67 L CB -0.582 41.465 42.059 -0.020 0.000 0.896 67 L HN 0.130 nan 8.230 nan 0.000 0.432 68 K N 0.975 121.396 120.400 0.036 0.000 2.032 68 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 68 K C 2.253 178.878 176.600 0.042 0.000 1.048 68 K CA 2.050 58.360 56.287 0.038 0.000 0.927 68 K CB -0.491 32.035 32.500 0.043 0.000 0.712 68 K HN 0.307 nan 8.250 nan 0.000 0.441 69 S N -1.008 114.717 115.700 0.042 0.000 2.474 69 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 69 S C 1.874 176.503 174.600 0.048 0.000 0.997 69 S CA 1.039 59.263 58.200 0.040 0.000 0.949 69 S CB -0.876 62.346 63.200 0.036 0.000 0.766 69 S HN 0.391 nan 8.310 nan 0.000 0.517 70 C N 1.329 120.668 119.300 0.066 0.000 2.626 70 C HA 0.577 5.037 4.460 -0.000 0.000 0.266 70 C C 2.058 177.108 174.990 0.099 0.000 1.317 70 C CA -0.166 58.911 59.018 0.098 0.000 1.716 70 C CB -1.430 26.399 27.740 0.148 0.000 1.819 70 C HN 0.879 nan 8.230 nan 0.000 0.578 71 G N 0.943 109.785 108.800 0.070 0.000 2.176 71 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 71 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 71 G C 0.016 174.963 174.900 0.079 0.000 0.979 71 G CA -0.325 44.811 45.100 0.059 0.000 0.641 71 G HN 0.409 nan 8.290 nan 0.000 0.530 72 I N 1.107 121.734 120.570 0.096 0.000 2.741 72 I HA 0.023 4.193 4.170 -0.000 0.000 0.288 72 I C 1.444 177.598 176.117 0.062 0.000 1.192 72 I CA 1.013 62.368 61.300 0.092 0.000 1.426 72 I CB 0.489 38.514 38.000 0.040 0.000 1.367 72 I HN 0.409 nan 8.210 nan 0.000 0.563 73 Q N 3.266 123.115 119.800 0.082 0.000 2.402 73 Q HA 0.143 4.483 4.340 -0.000 0.000 0.231 73 Q C -0.551 175.505 176.000 0.092 0.000 0.888 73 Q CA 0.378 56.228 55.803 0.078 0.000 0.938 73 Q CB 0.742 29.534 28.738 0.089 0.000 1.086 73 Q HN 0.686 nan 8.270 nan 0.000 0.543 74 D N -0.068 120.405 120.400 0.123 0.000 2.879 74 D HA 0.458 5.098 4.640 -0.000 0.000 0.236 74 D C -1.228 175.174 176.300 0.171 0.000 1.171 74 D CA -0.300 53.808 54.000 0.180 0.000 0.868 74 D CB 2.390 43.372 40.800 0.303 0.000 1.598 74 D HN -0.067 nan 8.370 nan 0.000 0.497 75 I N 2.022 122.650 120.570 0.097 0.000 2.498 75 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 75 I C -1.079 175.048 176.117 0.016 0.000 1.032 75 I CA -0.823 60.502 61.300 0.042 0.000 1.073 75 I CB 1.325 39.166 38.000 -0.265 0.000 1.251 75 I HN 0.197 nan 8.210 nan 0.000 0.426 76 F N 5.535 125.360 119.950 -0.209 0.000 2.427 76 F HA 0.457 4.984 4.527 -0.000 0.000 0.346 76 F C 0.082 175.437 175.800 -0.742 0.000 1.120 76 F CA -0.812 56.967 58.000 -0.369 0.000 1.033 76 F CB 1.694 40.441 39.000 -0.421 0.000 1.126 76 F HN -0.037 nan 8.300 nan 0.000 0.462 77 V N 5.239 124.823 119.914 -0.550 0.000 2.378 77 V HA 0.234 4.354 4.120 -0.000 0.000 0.288 77 V C -0.037 175.806 176.094 -0.419 0.000 1.016 77 V CA -0.477 61.460 62.300 -0.605 0.000 0.840 77 V CB 1.099 32.764 31.823 -0.263 0.000 0.994 77 V HN 0.683 nan 8.190 nan 0.000 0.431 78 F N 1.254 121.245 119.950 0.068 0.000 2.695 78 F HA 0.224 4.751 4.527 -0.000 0.000 0.303 78 F C 1.344 177.232 175.800 0.147 0.000 1.091 78 F CA -0.334 57.740 58.000 0.123 0.000 1.300 78 F CB 0.217 39.258 39.000 0.068 0.000 1.071 78 F HN 0.365 nan 8.300 nan 0.000 0.578 79 C N 1.668 121.130 119.300 0.271 0.000 2.676 79 C HA 0.303 4.763 4.460 -0.000 0.000 0.416 79 C C 1.361 176.528 174.990 0.294 0.000 1.299 79 C CA -0.618 58.557 59.018 0.263 0.000 2.048 79 C CB 0.147 28.036 27.740 0.248 0.000 2.713 79 C HN 0.494 nan 8.230 nan 0.000 0.624 80 T N 0.833 115.506 114.554 0.198 0.000 2.816 80 T HA 0.261 4.611 4.350 -0.000 0.000 0.282 80 T C 1.037 175.829 174.700 0.152 0.000 0.993 80 T CA -0.497 61.704 62.100 0.168 0.000 0.994 80 T CB 0.600 69.510 68.868 0.071 0.000 1.025 80 T HN 0.671 nan 8.240 nan 0.000 0.529 81 R N 0.469 121.056 120.500 0.145 0.000 2.152 81 R HA 0.034 4.373 4.340 -0.000 0.000 0.232 81 R C 2.675 178.974 176.300 -0.002 0.000 1.117 81 R CA 1.315 57.460 56.100 0.076 0.000 0.981 81 R CB -0.879 29.470 30.300 0.081 0.000 0.870 81 R HN 0.900 nan 8.270 nan 0.000 0.451 82 G N 0.870 109.659 108.800 -0.019 0.000 2.421 82 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 82 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 82 G C 1.048 175.852 174.900 -0.160 0.000 1.171 82 G CA 0.644 45.696 45.100 -0.080 0.000 0.775 82 G HN 0.339 nan 8.290 nan 0.000 0.543 83 E N 0.135 120.245 120.200 -0.150 0.000 2.110 83 E HA -0.051 4.298 4.350 -0.000 0.000 0.193 83 E C 2.558 179.051 176.600 -0.179 0.000 0.988 83 E CA 0.454 56.686 56.400 -0.280 0.000 0.804 83 E CB -0.218 29.466 29.700 -0.028 0.000 0.745 83 E HN 0.378 nan 8.360 nan 0.000 0.458 84 L N 0.731 121.933 121.223 -0.035 0.000 2.079 84 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 84 L C 2.461 179.307 176.870 -0.040 0.000 1.081 84 L CA 0.972 55.810 54.840 -0.003 0.000 0.752 84 L CB -0.265 41.773 42.059 -0.035 0.000 0.896 84 L HN 0.084 nan 8.230 nan 0.000 0.433 85 S N -0.651 114.995 115.700 -0.089 0.000 2.362 85 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 85 S C 1.907 176.433 174.600 -0.124 0.000 1.032 85 S CA 1.001 59.152 58.200 -0.082 0.000 0.973 85 S CB -0.065 63.089 63.200 -0.076 0.000 0.849 85 S HN 0.294 nan 8.310 nan 0.000 0.465 86 K N 0.688 120.923 120.400 -0.275 0.000 2.113 86 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 86 K C 0.843 177.253 176.600 -0.318 0.000 1.047 86 K CA 1.473 57.518 56.287 -0.403 0.000 0.928 86 K CB -0.235 31.788 32.500 -0.795 0.000 0.716 86 K HN 0.494 nan 8.250 nan 0.000 0.446 87 Y N 0.549 120.824 120.300 -0.042 0.000 2.532 87 Y HA 0.217 4.767 4.550 -0.000 0.000 0.283 87 Y C -0.124 175.813 175.900 0.062 0.000 1.181 87 Y CA -0.911 57.201 58.100 0.020 0.000 1.256 87 Y CB 0.597 39.033 38.460 -0.039 0.000 1.112 87 Y HN -0.031 nan 8.280 nan 0.000 0.521 88 R N -0.234 120.344 120.500 0.130 0.000 3.531 88 R HA -0.150 4.190 4.340 -0.000 0.000 0.280 88 R C -0.438 175.898 176.300 0.060 0.000 1.130 88 R CA 0.867 57.018 56.100 0.085 0.000 0.757 88 R CB -2.717 27.646 30.300 0.105 0.000 1.218 88 R HN 0.349 nan 8.270 nan 0.000 0.454 89 V N -3.602 116.337 119.914 0.043 0.000 2.719 89 V HA 0.261 4.380 4.120 -0.000 0.000 0.330 89 V C -1.235 174.834 176.094 -0.042 0.000 1.224 89 V CA -0.817 61.482 62.300 -0.002 0.000 1.314 89 V CB 1.570 33.397 31.823 0.006 0.000 1.416 89 V HN -0.132 nan 8.190 nan 0.000 0.651 90 P HA -0.110 nan 4.420 nan 0.000 0.220 90 P C 0.745 177.995 177.300 -0.084 0.000 1.148 90 P CA 1.596 64.661 63.100 -0.058 0.000 0.803 90 P CB 0.104 31.779 31.700 -0.042 0.000 0.782 91 N N -0.574 118.072 118.700 -0.090 0.000 2.273 91 N HA 0.008 4.748 4.740 -0.000 0.000 0.231 91 N C 1.344 176.750 175.510 -0.174 0.000 1.134 91 N CA -0.376 52.608 53.050 -0.110 0.000 0.856 91 N CB -0.989 37.452 38.487 -0.076 0.000 1.068 91 N HN -0.025 nan 8.380 nan 0.000 0.510 92 L N 0.820 121.905 121.223 -0.230 0.000 1.997 92 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 92 L C 1.811 178.339 176.870 -0.570 0.000 1.074 92 L CA 1.735 56.320 54.840 -0.425 0.000 0.763 92 L CB -0.522 41.300 42.059 -0.395 0.000 0.890 92 L HN 0.129 nan 8.230 nan 0.000 0.434 93 L N -0.673 120.325 121.223 -0.375 0.000 2.079 93 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 93 L C 2.317 179.106 176.870 -0.135 0.000 1.081 93 L CA 1.750 56.444 54.840 -0.243 0.000 0.752 93 L CB -1.953 39.988 42.059 -0.197 0.000 0.896 93 L HN 0.364 nan 8.230 nan 0.000 0.433 94 D N -0.138 120.185 120.400 -0.129 0.000 2.149 94 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 94 D C 2.548 178.820 176.300 -0.047 0.000 0.972 94 D CA 0.649 54.608 54.000 -0.068 0.000 0.835 94 D CB -0.062 40.702 40.800 -0.060 0.000 0.966 94 D HN 0.237 nan 8.370 nan 0.000 0.476 95 L N -0.130 121.038 121.223 -0.092 0.000 2.046 95 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 95 L C 2.482 179.397 176.870 0.076 0.000 1.077 95 L CA 1.186 56.002 54.840 -0.040 0.000 0.747 95 L CB -0.625 41.380 42.059 -0.091 0.000 0.896 95 L HN 0.157 nan 8.230 nan 0.000 0.432 96 Y N 0.111 120.407 120.300 -0.006 0.000 2.165 96 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 96 Y C 2.749 178.647 175.900 -0.002 0.000 1.155 96 Y CA 0.791 58.892 58.100 0.002 0.000 1.164 96 Y CB -0.139 38.322 38.460 0.002 0.000 0.978 96 Y HN 0.314 nan 8.280 nan 0.000 0.513 97 Q N -0.243 119.647 119.800 0.149 0.000 2.311 97 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 97 Q C 1.895 177.925 176.000 0.050 0.000 0.954 97 Q CA 0.667 56.513 55.803 0.072 0.000 0.885 97 Q CB -0.023 28.734 28.738 0.032 0.000 0.963 97 Q HN 0.570 nan 8.270 nan 0.000 0.471 98 Q N -0.836 118.994 119.800 0.050 0.000 2.378 98 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 98 Q C 0.987 177.014 176.000 0.044 0.000 0.954 98 Q CA 0.495 56.319 55.803 0.035 0.000 0.901 98 Q CB 0.311 29.063 28.738 0.024 0.000 0.981 98 Q HN 0.297 nan 8.270 nan 0.000 0.483 99 C N -0.116 119.223 119.300 0.066 0.000 2.688 99 C HA 0.320 4.780 4.460 -0.000 0.000 0.297 99 C C 1.327 176.349 174.990 0.053 0.000 1.308 99 C CA 0.275 59.331 59.018 0.063 0.000 1.726 99 C CB -0.690 27.102 27.740 0.087 0.000 1.982 99 C HN 0.749 nan 8.230 nan 0.000 0.604 100 G N 1.573 110.401 108.800 0.047 0.000 2.153 100 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 100 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 100 G C -0.080 174.843 174.900 0.038 0.000 0.994 100 G CA 0.022 45.145 45.100 0.038 0.000 0.698 100 G HN 0.588 nan 8.290 nan 0.000 0.521 101 I N 0.643 121.240 120.570 0.045 0.000 2.336 101 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 101 I C 0.394 176.528 176.117 0.028 0.000 0.991 101 I CA -1.232 60.085 61.300 0.028 0.000 1.227 101 I CB 1.147 39.137 38.000 -0.015 0.000 1.366 101 I HN -0.134 nan 8.210 nan 0.000 0.466 102 I N 6.029 126.614 120.570 0.025 0.000 2.517 102 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 102 I C 0.560 176.657 176.117 -0.033 0.000 1.106 102 I CA 0.695 61.983 61.300 -0.020 0.000 1.402 102 I CB 0.402 38.405 38.000 0.004 0.000 1.399 102 I HN 0.499 nan 8.210 nan 0.000 0.535 103 T N 6.603 121.093 114.554 -0.106 0.000 2.795 103 T HA 0.384 4.734 4.350 -0.000 0.000 0.282 103 T C -0.182 174.344 174.700 -0.290 0.000 0.980 103 T CA -0.409 61.644 62.100 -0.078 0.000 1.012 103 T CB 0.417 69.304 68.868 0.032 0.000 0.936 103 T HN 0.363 nan 8.240 nan 0.000 0.457 104 H N 2.511 121.384 119.070 -0.327 0.000 2.786 104 H HA 0.163 4.719 4.556 -0.000 0.000 0.284 104 H C -0.369 174.854 175.328 -0.176 0.000 1.104 104 H CA -0.415 55.410 56.048 -0.372 0.000 1.339 104 H CB 0.594 29.808 29.762 -0.912 0.000 1.427 104 H HN 0.686 nan 8.280 nan 0.000 0.497 105 H N 4.245 123.184 119.070 -0.219 0.000 2.782 105 H HA 0.115 4.671 4.556 -0.000 0.000 0.285 105 H C -0.517 174.618 175.328 -0.320 0.000 1.093 105 H CA -0.376 55.554 56.048 -0.196 0.000 1.410 105 H CB 0.344 30.015 29.762 -0.152 0.000 1.439 105 H HN 0.675 nan 8.280 nan 0.000 0.469 106 H N 7.139 126.190 119.070 -0.032 0.000 2.423 106 H HA 0.164 4.720 4.556 -0.000 0.000 0.237 106 H C -2.515 172.856 175.328 0.072 0.000 1.391 106 H CA -1.803 54.256 56.048 0.018 0.000 1.453 106 H CB 1.007 30.922 29.762 0.255 0.000 1.484 106 H HN 0.642 nan 8.280 nan 0.000 0.505 107 P HA 0.055 nan 4.420 nan 0.000 0.266 107 P C 0.054 177.417 177.300 0.105 0.000 1.195 107 P CA 0.396 63.512 63.100 0.026 0.000 0.768 107 P CB 1.353 32.987 31.700 -0.110 0.000 0.838 108 I N 1.302 121.955 120.570 0.139 0.000 2.533 108 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 108 I C 0.347 176.498 176.117 0.056 0.000 1.056 108 I CA -1.340 59.998 61.300 0.064 0.000 1.057 108 I CB 2.152 40.160 38.000 0.014 0.000 1.240 108 I HN 0.293 nan 8.210 nan 0.000 0.423 109 A N 3.985 126.819 122.820 0.023 0.000 2.520 109 A HA 0.045 4.365 4.320 -0.000 0.000 0.245 109 A C 0.073 177.673 177.584 0.026 0.000 1.072 109 A CA 0.041 52.092 52.037 0.023 0.000 0.761 109 A CB 0.022 19.027 19.000 0.010 0.000 1.004 109 A HN 0.757 nan 8.150 nan 0.000 0.499 110 D N 1.759 122.183 120.400 0.039 0.000 2.531 110 D HA 0.299 4.939 4.640 -0.000 0.000 0.239 110 D C 1.453 177.771 176.300 0.030 0.000 1.144 110 D CA 1.987 56.017 54.000 0.049 0.000 0.869 110 D CB 0.251 41.078 40.800 0.045 0.000 1.160 110 D HN 1.220 nan 8.370 nan 0.000 0.484 111 G N 2.211 111.028 108.800 0.029 0.000 2.253 111 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 111 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 111 G C 0.710 175.611 174.900 0.001 0.000 0.998 111 G CA 0.495 45.606 45.100 0.019 0.000 0.621 111 G HN 0.914 nan 8.290 nan 0.000 0.524 112 G N -0.777 108.015 108.800 -0.013 0.000 2.671 112 G HA2 0.802 4.762 3.960 -0.000 0.000 0.275 112 G HA3 0.802 4.762 3.960 -0.000 0.000 0.275 112 G C 0.067 174.906 174.900 -0.101 0.000 1.368 112 G CA 0.805 45.885 45.100 -0.034 0.000 1.044 112 G HN 1.403 nan 8.290 nan 0.000 0.543 113 T N -1.168 113.300 114.554 -0.144 0.000 2.906 113 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 113 T C -2.805 171.733 174.700 -0.270 0.000 1.061 113 T CA -1.415 60.476 62.100 -0.348 0.000 1.000 113 T CB 2.267 70.824 68.868 -0.519 0.000 1.103 113 T HN 0.503 nan 8.240 nan 0.000 0.486 114 P HA 0.305 nan 4.420 nan 0.000 0.277 114 P C -0.791 176.521 177.300 0.020 0.000 1.240 114 P CA -0.333 62.692 63.100 -0.124 0.000 0.798 114 P CB 0.490 32.113 31.700 -0.129 0.000 0.979 115 D N -0.017 120.429 120.400 0.077 0.000 2.344 115 D HA 0.066 4.706 4.640 -0.000 0.000 0.244 115 D C 1.361 177.755 176.300 0.157 0.000 1.134 115 D CA -0.606 53.473 54.000 0.131 0.000 0.930 115 D CB 0.358 41.218 40.800 0.099 0.000 1.175 115 D HN 0.261 nan 8.370 nan 0.000 0.437 116 I N 0.517 121.182 120.570 0.157 0.000 2.315 116 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 116 I C 2.295 178.421 176.117 0.015 0.000 1.125 116 I CA 1.489 62.837 61.300 0.081 0.000 1.392 116 I CB -0.587 37.434 38.000 0.035 0.000 1.065 116 I HN 0.584 nan 8.210 nan 0.000 0.424 117 A N -0.063 122.830 122.820 0.121 0.000 1.898 117 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 117 A C 2.510 180.167 177.584 0.121 0.000 1.183 117 A CA 1.828 53.966 52.037 0.169 0.000 0.622 117 A CB -0.634 18.483 19.000 0.196 0.000 0.824 117 A HN 0.372 nan 8.150 nan 0.000 0.444 118 S N -1.209 114.561 115.700 0.117 0.000 2.357 118 S HA -0.188 4.282 4.470 -0.000 0.000 0.221 118 S C 2.079 176.741 174.600 0.103 0.000 1.031 118 S CA 1.420 59.702 58.200 0.136 0.000 0.982 118 S CB -0.900 62.378 63.200 0.129 0.000 0.853 118 S HN 0.700 nan 8.310 nan 0.000 0.458 119 C N 0.829 120.178 119.300 0.082 0.000 2.403 119 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 119 C C 3.063 178.066 174.990 0.021 0.000 1.248 119 C CA 1.128 60.186 59.018 0.066 0.000 1.762 119 C CB -1.876 25.991 27.740 0.212 0.000 2.014 119 C HN 0.810 nan 8.230 nan 0.000 0.486 120 C N 0.404 119.704 119.300 -0.000 0.000 2.446 120 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 120 C C 2.702 177.678 174.990 -0.024 0.000 1.275 120 C CA 1.220 60.207 59.018 -0.051 0.000 1.727 120 C CB -1.348 26.317 27.740 -0.126 0.000 2.010 120 C HN 0.625 nan 8.230 nan 0.000 0.486 121 E N 0.510 120.736 120.200 0.042 0.000 2.077 121 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 121 E C 1.960 178.572 176.600 0.019 0.000 0.989 121 E CA 1.461 57.915 56.400 0.091 0.000 0.800 121 E CB -0.320 29.503 29.700 0.204 0.000 0.746 121 E HN 0.701 nan 8.360 nan 0.000 0.452 122 I N 0.825 121.345 120.570 -0.084 0.000 2.179 122 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 122 I C 2.534 178.550 176.117 -0.168 0.000 1.088 122 I CA 0.870 62.066 61.300 -0.173 0.000 1.357 122 I CB -0.344 37.557 38.000 -0.166 0.000 1.051 122 I HN 0.099 nan 8.210 nan 0.000 0.409 123 M N 0.328 119.764 119.600 -0.273 0.000 2.149 123 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 123 M C 2.140 178.192 176.300 -0.414 0.000 1.064 123 M CA 1.799 56.773 55.300 -0.543 0.000 1.102 123 M CB -1.199 30.753 32.600 -1.079 0.000 1.369 123 M HN 0.287 nan 8.290 nan 0.000 0.408 124 E N 0.080 120.160 120.200 -0.200 0.000 2.047 124 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 124 E C 1.986 178.616 176.600 0.050 0.000 0.987 124 E CA 1.031 57.426 56.400 -0.009 0.000 0.799 124 E CB -0.042 29.698 29.700 0.066 0.000 0.752 124 E HN 0.583 nan 8.360 nan 0.000 0.449 125 E N 0.705 120.958 120.200 0.088 0.000 2.077 125 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 125 E C 2.227 178.912 176.600 0.142 0.000 0.989 125 E CA 0.740 57.251 56.400 0.185 0.000 0.800 125 E CB -0.077 29.804 29.700 0.302 0.000 0.746 125 E HN 0.228 nan 8.360 nan 0.000 0.452 126 L N 0.691 121.898 121.223 -0.027 0.000 2.017 126 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 126 L C 2.633 179.442 176.870 -0.102 0.000 1.073 126 L CA 1.349 56.039 54.840 -0.250 0.000 0.745 126 L CB -0.588 41.205 42.059 -0.443 0.000 0.894 126 L HN 0.150 nan 8.230 nan 0.000 0.432 127 T N -1.305 113.224 114.554 -0.043 0.000 2.720 127 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 127 T C 1.839 176.574 174.700 0.057 0.000 1.037 127 T CA 1.964 64.087 62.100 0.037 0.000 1.144 127 T CB -0.326 68.632 68.868 0.151 0.000 0.864 127 T HN 0.345 nan 8.240 nan 0.000 0.444 128 T N 1.026 115.629 114.554 0.080 0.000 2.833 128 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 128 T C 2.267 177.029 174.700 0.104 0.000 1.054 128 T CA 0.958 63.119 62.100 0.103 0.000 1.135 128 T CB -0.612 68.329 68.868 0.123 0.000 0.869 128 T HN 0.467 nan 8.240 nan 0.000 0.466 129 C N 0.727 120.081 119.300 0.089 0.000 2.466 129 C HA 0.147 4.606 4.460 -0.000 0.000 0.278 129 C C 2.653 177.671 174.990 0.046 0.000 1.288 129 C CA 0.127 59.201 59.018 0.093 0.000 1.722 129 C CB -1.260 26.536 27.740 0.094 0.000 2.017 129 C HN 0.515 nan 8.230 nan 0.000 0.488 130 L N 0.680 121.897 121.223 -0.011 0.000 1.988 130 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 130 L C 2.516 179.338 176.870 -0.079 0.000 1.071 130 L CA 1.307 56.093 54.840 -0.089 0.000 0.744 130 L CB -0.687 41.312 42.059 -0.101 0.000 0.893 130 L HN 0.158 nan 8.230 nan 0.000 0.433 131 K N 0.244 120.669 120.400 0.041 0.000 2.442 131 K HA -0.138 4.182 4.320 -0.000 0.000 0.199 131 K C 1.189 177.984 176.600 0.325 0.000 1.044 131 K CA 1.045 57.434 56.287 0.169 0.000 0.941 131 K CB -0.685 31.895 32.500 0.134 0.000 0.759 131 K HN 0.320 nan 8.250 nan 0.000 0.472 132 N N -0.522 118.332 118.700 0.257 0.000 2.230 132 N HA 0.017 4.757 4.740 -0.000 0.000 0.202 132 N C -0.957 174.785 175.510 0.387 0.000 1.119 132 N CA -0.105 53.112 53.050 0.277 0.000 0.851 132 N CB 0.059 38.646 38.487 0.166 0.000 0.990 132 N HN 0.006 nan 8.380 nan 0.000 0.497 133 Y N -0.203 120.120 120.300 0.038 0.000 3.305 133 Y HA -0.285 4.265 4.550 -0.000 0.000 0.212 133 Y C -0.284 175.641 175.900 0.042 0.000 1.248 133 Y CA 0.039 58.160 58.100 0.035 0.000 1.359 133 Y CB -2.013 36.461 38.460 0.024 0.000 1.407 133 Y HN 0.095 nan 8.280 nan 0.000 0.572 134 R N 0.749 121.318 120.500 0.115 0.000 2.297 134 R HA 0.333 4.673 4.340 -0.000 0.000 0.308 134 R C 0.416 176.768 176.300 0.086 0.000 1.029 134 R CA -1.153 55.012 56.100 0.110 0.000 0.929 134 R CB 1.118 31.494 30.300 0.127 0.000 1.046 134 R HN 0.109 nan 8.270 nan 0.000 0.461 135 K N 1.807 122.262 120.400 0.092 0.000 2.382 135 K HA 0.039 4.359 4.320 -0.000 0.000 0.286 135 K C -0.768 175.928 176.600 0.159 0.000 1.062 135 K CA 0.525 56.879 56.287 0.112 0.000 1.000 135 K CB 0.342 32.903 32.500 0.101 0.000 0.954 135 K HN 0.407 nan 8.250 nan 0.000 0.470 136 T N 4.977 119.639 114.554 0.180 0.000 2.829 136 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 136 T C -1.284 173.494 174.700 0.130 0.000 0.999 136 T CA -0.788 61.399 62.100 0.145 0.000 0.983 136 T CB 1.033 69.925 68.868 0.040 0.000 0.968 136 T HN 0.469 nan 8.240 nan 0.000 0.446 137 L N 4.480 125.749 121.223 0.077 0.000 2.408 137 L HA 0.845 5.185 4.340 -0.000 0.000 0.268 137 L C -1.228 175.658 176.870 0.025 0.000 0.986 137 L CA -0.829 53.999 54.840 -0.020 0.000 0.820 137 L CB 1.414 43.433 42.059 -0.066 0.000 1.303 137 L HN 0.787 nan 8.230 nan 0.000 0.411 138 I N 1.245 121.812 120.570 -0.006 0.000 2.892 138 I HA 0.904 5.074 4.170 -0.000 0.000 0.306 138 I C -1.344 174.845 176.117 0.119 0.000 1.078 138 I CA -0.518 60.806 61.300 0.040 0.000 1.032 138 I CB 2.241 40.311 38.000 0.116 0.000 1.229 138 I HN 1.018 nan 8.210 nan 0.000 0.435 139 H N 1.561 120.667 119.070 0.060 0.000 3.060 139 H HA 0.664 5.220 4.556 -0.000 0.000 0.330 139 H C -1.439 173.998 175.328 0.182 0.000 1.305 139 H CA -0.183 55.925 56.048 0.100 0.000 1.209 139 H CB 0.883 30.664 29.762 0.032 0.000 1.913 139 H HN 0.754 nan 8.280 nan 0.000 0.534 140 S N 1.083 117.043 115.700 0.432 0.000 4.302 140 S HA 0.200 4.670 4.470 -0.000 0.000 0.218 140 S C 0.734 175.587 174.600 0.421 0.000 1.068 140 S CA -0.048 58.395 58.200 0.405 0.000 1.744 140 S CB 0.089 63.480 63.200 0.319 0.000 0.931 140 S HN 0.738 nan 8.310 nan 0.000 0.734 141 Y N 1.136 121.524 120.300 0.147 0.000 2.265 141 Y HA 0.418 4.968 4.550 -0.000 0.000 0.290 141 Y C 2.137 178.007 175.900 -0.050 0.000 1.137 141 Y CA 0.953 59.061 58.100 0.012 0.000 1.147 141 Y CB -0.480 37.953 38.460 -0.045 0.000 1.104 141 Y HN 0.595 nan 8.280 nan 0.000 0.514 142 G N -0.625 108.004 108.800 -0.284 0.000 3.088 142 G HA2 0.243 4.203 3.960 -0.000 0.000 0.217 142 G HA3 0.243 4.203 3.960 -0.000 0.000 0.217 142 G C 0.722 175.531 174.900 -0.152 0.000 1.159 142 G CA 0.067 44.936 45.100 -0.385 0.000 0.760 142 G HN 0.820 nan 8.290 nan 0.000 0.550 143 G N -0.092 108.682 108.800 -0.043 0.000 2.369 143 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.286 143 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.286 143 G C 0.350 175.236 174.900 -0.022 0.000 0.938 143 G CA 0.723 45.817 45.100 -0.011 0.000 1.271 143 G HN 0.939 nan 8.290 nan 0.000 0.488 144 L N -1.334 119.884 121.223 -0.008 0.000 4.478 144 L HA 0.436 4.776 4.340 -0.000 0.000 0.444 144 L C 1.684 178.553 176.870 -0.001 0.000 1.013 144 L CA 1.788 56.622 54.840 -0.009 0.000 1.688 144 L CB -0.357 41.693 42.059 -0.015 0.000 1.834 144 L HN 0.497 nan 8.230 nan 0.000 0.629 145 G N -0.595 108.209 108.800 0.007 0.000 2.487 145 G HA2 0.142 4.101 3.960 -0.000 0.000 0.212 145 G HA3 0.142 4.101 3.960 -0.000 0.000 0.212 145 G C 1.118 175.999 174.900 -0.032 0.000 1.988 145 G CA 0.244 45.344 45.100 0.000 0.000 0.724 145 G HN 0.060 nan 8.290 nan 0.000 0.755 146 R N 0.471 120.955 120.500 -0.026 0.000 2.083 146 R HA -0.040 4.300 4.340 -0.000 0.000 0.237 146 R C 2.893 179.088 176.300 -0.175 0.000 1.137 146 R CA 1.675 57.711 56.100 -0.106 0.000 0.951 146 R CB -0.562 29.717 30.300 -0.035 0.000 0.851 146 R HN 0.320 nan 8.270 nan 0.000 0.434 147 S N 0.087 115.776 115.700 -0.018 0.000 2.353 147 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 147 S C 2.116 176.672 174.600 -0.073 0.000 1.035 147 S CA 1.361 59.575 58.200 0.025 0.000 1.025 147 S CB -0.207 63.072 63.200 0.131 0.000 0.902 147 S HN 0.464 nan 8.310 nan 0.000 0.440 148 C N 0.994 120.258 119.300 -0.059 0.000 2.425 148 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 148 C C 2.466 177.387 174.990 -0.114 0.000 1.280 148 C CA 0.498 59.474 59.018 -0.070 0.000 1.744 148 C CB -1.451 26.265 27.740 -0.041 0.000 1.989 148 C HN 0.581 nan 8.230 nan 0.000 0.491 149 L N 1.115 122.252 121.223 -0.144 0.000 2.046 149 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 149 L C 2.450 179.164 176.870 -0.260 0.000 1.077 149 L CA 1.960 56.692 54.840 -0.179 0.000 0.747 149 L CB -0.857 41.079 42.059 -0.206 0.000 0.896 149 L HN 0.203 nan 8.230 nan 0.000 0.432 150 V N 0.085 119.786 119.914 -0.355 0.000 2.307 150 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 150 V C 2.818 178.733 176.094 -0.299 0.000 1.045 150 V CA 1.503 63.551 62.300 -0.420 0.000 1.024 150 V CB -1.299 30.099 31.823 -0.709 0.000 0.651 150 V HN 0.606 nan 8.190 nan 0.000 0.449 151 A N 0.189 122.879 122.820 -0.217 0.000 1.877 151 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 151 A C 2.427 179.909 177.584 -0.171 0.000 1.186 151 A CA 2.163 54.100 52.037 -0.167 0.000 0.620 151 A CB -0.889 18.044 19.000 -0.112 0.000 0.822 151 A HN 0.578 nan 8.150 nan 0.000 0.443 152 A N -1.279 121.442 122.820 -0.166 0.000 1.978 152 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 152 A C 2.271 179.712 177.584 -0.238 0.000 1.170 152 A CA 1.708 53.648 52.037 -0.161 0.000 0.636 152 A CB -1.208 17.714 19.000 -0.129 0.000 0.810 152 A HN 0.601 nan 8.150 nan 0.000 0.448 153 C N -1.545 117.550 119.300 -0.342 0.000 2.446 153 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 153 C C 2.529 177.274 174.990 -0.408 0.000 1.275 153 C CA 1.048 59.702 59.018 -0.608 0.000 1.727 153 C CB -1.294 25.994 27.740 -0.753 0.000 2.010 153 C HN 0.711 nan 8.230 nan 0.000 0.486 154 L N 0.617 121.684 121.223 -0.260 0.000 2.046 154 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 154 L C 2.268 179.122 176.870 -0.026 0.000 1.077 154 L CA 1.857 56.621 54.840 -0.126 0.000 0.747 154 L CB -0.644 41.319 42.059 -0.160 0.000 0.896 154 L HN 0.306 nan 8.230 nan 0.000 0.432 155 L N -1.439 119.734 121.223 -0.083 0.000 2.012 155 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 155 L C 2.515 179.371 176.870 -0.022 0.000 1.073 155 L CA 0.965 55.772 54.840 -0.056 0.000 0.748 155 L CB -0.695 41.317 42.059 -0.078 0.000 0.891 155 L HN 0.300 nan 8.230 nan 0.000 0.431 156 L N -1.128 120.070 121.223 -0.042 0.000 2.079 156 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 156 L C 2.396 179.354 176.870 0.147 0.000 1.081 156 L CA 1.764 56.618 54.840 0.023 0.000 0.752 156 L CB -0.807 41.248 42.059 -0.008 0.000 0.896 156 L HN 0.175 nan 8.230 nan 0.000 0.433 157 Y N -0.884 119.446 120.300 0.049 0.000 2.200 157 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 157 Y C 2.238 178.155 175.900 0.029 0.000 1.137 157 Y CA 1.521 59.683 58.100 0.103 0.000 1.163 157 Y CB -0.013 38.501 38.460 0.090 0.000 0.988 157 Y HN 0.088 nan 8.280 nan 0.000 0.518 158 L N -1.211 120.072 121.223 0.101 0.000 2.270 158 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 158 L C 0.890 177.731 176.870 -0.050 0.000 1.104 158 L CA 0.613 55.454 54.840 0.001 0.000 0.804 158 L CB -0.133 41.943 42.059 0.028 0.000 0.937 158 L HN 0.014 nan 8.230 nan 0.000 0.450 159 S N -1.448 114.231 115.700 -0.036 0.000 2.542 159 S HA 0.272 4.742 4.470 -0.000 0.000 0.293 159 S C -0.133 174.443 174.600 -0.041 0.000 1.089 159 S CA -0.687 57.486 58.200 -0.044 0.000 0.961 159 S CB 1.613 64.790 63.200 -0.038 0.000 1.062 159 S HN 0.014 nan 8.310 nan 0.000 0.483 160 D N 1.281 121.654 120.400 -0.045 0.000 2.360 160 D HA 0.118 4.758 4.640 -0.000 0.000 0.210 160 D C 1.569 177.849 176.300 -0.034 0.000 1.047 160 D CA 0.749 54.724 54.000 -0.042 0.000 0.854 160 D CB 0.464 41.236 40.800 -0.048 0.000 0.936 160 D HN 0.673 nan 8.370 nan 0.000 0.514 161 T N -2.157 112.378 114.554 -0.032 0.000 3.023 161 T HA 0.242 4.592 4.350 -0.000 0.000 0.253 161 T C 0.916 175.599 174.700 -0.029 0.000 1.038 161 T CA -0.366 61.717 62.100 -0.028 0.000 0.962 161 T CB 0.488 69.340 68.868 -0.026 0.000 1.018 161 T HN 0.003 nan 8.240 nan 0.000 0.521 162 I N 3.582 124.132 120.570 -0.034 0.000 2.474 162 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 162 I C 0.351 176.438 176.117 -0.050 0.000 1.048 162 I CA -0.556 60.721 61.300 -0.039 0.000 1.383 162 I CB 1.147 39.121 38.000 -0.043 0.000 1.412 162 I HN 0.353 nan 8.210 nan 0.000 0.531 163 S N 6.588 122.257 115.700 -0.052 0.000 2.632 163 S HA 0.464 4.934 4.470 -0.000 0.000 0.271 163 S C -1.973 172.555 174.600 -0.121 0.000 1.260 163 S CA -1.084 57.070 58.200 -0.076 0.000 1.010 163 S CB 1.481 64.658 63.200 -0.039 0.000 0.965 163 S HN 0.488 nan 8.310 nan 0.000 0.534 164 P HA -0.090 nan 4.420 nan 0.000 0.218 164 P C 1.232 178.438 177.300 -0.156 0.000 1.148 164 P CA 1.041 63.945 63.100 -0.326 0.000 0.822 164 P CB 0.072 31.260 31.700 -0.854 0.000 0.784 165 E N -0.148 120.016 120.200 -0.061 0.000 2.106 165 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 165 E C 1.988 178.602 176.600 0.023 0.000 0.984 165 E CA 1.184 57.617 56.400 0.055 0.000 0.806 165 E CB -0.674 29.085 29.700 0.098 0.000 0.750 165 E HN 0.480 nan 8.360 nan 0.000 0.458 166 Q N 0.614 120.409 119.800 -0.008 0.000 2.083 166 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 166 Q C 2.285 178.272 176.000 -0.022 0.000 0.969 166 Q CA 1.224 57.020 55.803 -0.011 0.000 0.838 166 Q CB -0.213 28.514 28.738 -0.019 0.000 0.900 166 Q HN 0.269 nan 8.270 nan 0.000 0.436 167 A N 1.138 123.931 122.820 -0.045 0.000 1.892 167 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 167 A C 2.046 179.608 177.584 -0.036 0.000 1.188 167 A CA 1.421 53.424 52.037 -0.056 0.000 0.631 167 A CB -0.763 18.183 19.000 -0.091 0.000 0.822 167 A HN 0.333 nan 8.150 nan 0.000 0.447 168 I N -0.124 120.437 120.570 -0.015 0.000 2.286 168 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 168 I C 1.804 177.931 176.117 0.017 0.000 1.115 168 I CA 1.377 62.686 61.300 0.015 0.000 1.392 168 I CB -0.460 37.580 38.000 0.066 0.000 1.065 168 I HN 0.281 nan 8.210 nan 0.000 0.418 169 D N 0.527 120.937 120.400 0.016 0.000 2.117 169 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 169 D C 2.383 178.687 176.300 0.008 0.000 0.987 169 D CA 1.355 55.364 54.000 0.016 0.000 0.829 169 D CB -0.203 40.606 40.800 0.015 0.000 0.961 169 D HN 0.194 nan 8.370 nan 0.000 0.460 170 S N 0.497 116.195 115.700 -0.003 0.000 2.359 170 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 170 S C 1.901 176.500 174.600 -0.003 0.000 1.035 170 S CA 0.500 58.697 58.200 -0.006 0.000 1.018 170 S CB -0.058 63.129 63.200 -0.022 0.000 0.876 170 S HN 0.195 nan 8.310 nan 0.000 0.448 171 L N 1.336 122.553 121.223 -0.010 0.000 2.217 171 L HA 0.088 4.428 4.340 -0.000 0.000 0.211 171 L C 2.390 179.261 176.870 0.002 0.000 1.107 171 L CA 1.262 56.096 54.840 -0.010 0.000 0.783 171 L CB -1.060 40.985 42.059 -0.023 0.000 0.919 171 L HN 0.281 nan 8.230 nan 0.000 0.442 172 R N -0.005 120.500 120.500 0.008 0.000 2.073 172 R HA -0.174 4.166 4.340 -0.000 0.000 0.229 172 R C 1.796 178.106 176.300 0.016 0.000 1.120 172 R CA 1.554 57.661 56.100 0.013 0.000 0.967 172 R CB -0.435 29.875 30.300 0.018 0.000 0.862 172 R HN 0.367 nan 8.270 nan 0.000 0.436 173 D N 0.773 121.184 120.400 0.018 0.000 2.149 173 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 173 D C 1.875 178.194 176.300 0.031 0.000 0.990 173 D CA 0.786 54.800 54.000 0.024 0.000 0.839 173 D CB 0.088 40.903 40.800 0.026 0.000 0.948 173 D HN 0.059 nan 8.370 nan 0.000 0.460 174 L N -0.388 120.852 121.223 0.027 0.000 2.049 174 L HA 0.037 4.377 4.340 -0.000 0.000 0.203 174 L C 1.828 178.714 176.870 0.026 0.000 1.074 174 L CA 1.084 55.944 54.840 0.032 0.000 0.749 174 L CB -0.179 41.893 42.059 0.022 0.000 0.907 174 L HN 0.095 nan 8.230 nan 0.000 0.439 175 R N -0.347 120.160 120.500 0.013 0.000 2.334 175 R HA 0.321 4.661 4.340 -0.000 0.000 0.212 175 R C 0.337 176.642 176.300 0.009 0.000 0.897 175 R CA 0.676 56.781 56.100 0.009 0.000 1.056 175 R CB 0.561 30.858 30.300 -0.005 0.000 1.046 175 R HN 0.422 nan 8.270 nan 0.000 0.513 176 G N -0.037 108.769 108.800 0.011 0.000 2.428 176 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.681 176 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.681 176 G C 0.363 175.268 174.900 0.008 0.000 1.340 176 G CA -0.180 44.924 45.100 0.008 0.000 0.915 176 G HN 0.009 nan 8.290 nan 0.000 0.645 177 S N -0.931 114.773 115.700 0.008 0.000 2.500 177 S HA 0.133 4.603 4.470 -0.000 0.000 0.239 177 S C 2.011 176.616 174.600 0.008 0.000 0.989 177 S CA 1.869 60.074 58.200 0.009 0.000 0.951 177 S CB 0.097 63.302 63.200 0.007 0.000 0.759 177 S HN 2.106 nan 8.310 nan 0.000 0.523 178 G N 0.219 109.023 108.800 0.006 0.000 3.371 178 G HA2 0.574 4.534 3.960 -0.000 0.000 0.248 178 G HA3 0.574 4.534 3.960 -0.000 0.000 0.248 178 G C 0.836 175.741 174.900 0.008 0.000 1.161 178 G CA 0.146 45.249 45.100 0.006 0.000 0.796 178 G HN 0.660 nan 8.290 nan 0.000 0.539 179 A N 1.456 124.281 122.820 0.009 0.000 3.291 179 A HA 0.084 4.404 4.320 -0.000 0.000 0.157 179 A C 1.112 178.705 177.584 0.014 0.000 0.779 179 A CA 0.428 52.469 52.037 0.007 0.000 1.190 179 A CB -0.414 18.590 19.000 0.006 0.000 0.838 179 A HN 0.212 nan 8.150 nan 0.000 0.524 180 I N 1.378 121.960 120.570 0.020 0.000 2.800 180 I HA -0.073 4.097 4.170 -0.000 0.000 0.309 180 I C 1.558 177.710 176.117 0.057 0.000 1.182 180 I CA 1.095 62.417 61.300 0.037 0.000 1.794 180 I CB -1.234 36.796 38.000 0.050 0.000 1.548 180 I HN 0.790 nan 8.210 nan 0.000 0.850 181 Q N 3.226 123.049 119.800 0.039 0.000 2.378 181 Q HA 0.030 4.370 4.340 -0.000 0.000 0.216 181 Q C 0.638 176.653 176.000 0.026 0.000 0.892 181 Q CA -0.050 55.771 55.803 0.030 0.000 0.931 181 Q CB 0.276 29.022 28.738 0.014 0.000 1.086 181 Q HN 0.571 nan 8.270 nan 0.000 0.528 182 T N -1.499 113.079 114.554 0.040 0.000 2.913 182 T HA 0.216 4.566 4.350 -0.000 0.000 0.297 182 T C 1.411 176.151 174.700 0.067 0.000 1.029 182 T CA -0.767 61.356 62.100 0.039 0.000 1.104 182 T CB 0.802 69.694 68.868 0.040 0.000 0.964 182 T HN 0.110 nan 8.240 nan 0.000 0.532 183 I N 1.403 122.001 120.570 0.045 0.000 2.286 183 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 183 I C 2.453 178.661 176.117 0.152 0.000 1.115 183 I CA 1.433 62.779 61.300 0.077 0.000 1.392 183 I CB -1.217 36.801 38.000 0.029 0.000 1.065 183 I HN 0.882 nan 8.210 nan 0.000 0.418 184 K N 1.046 121.510 120.400 0.108 0.000 2.044 184 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 184 K C 2.138 178.833 176.600 0.157 0.000 1.049 184 K CA 1.799 58.156 56.287 0.117 0.000 0.927 184 K CB 0.009 32.552 32.500 0.072 0.000 0.713 184 K HN 0.366 nan 8.250 nan 0.000 0.443 185 Q N -0.916 118.965 119.800 0.135 0.000 2.046 185 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 185 Q C 2.013 178.149 176.000 0.227 0.000 0.975 185 Q CA 1.876 57.762 55.803 0.139 0.000 0.836 185 Q CB -0.310 28.473 28.738 0.075 0.000 0.896 185 Q HN 0.429 nan 8.270 nan 0.000 0.428 186 Y N 1.721 122.083 120.300 0.102 0.000 2.151 186 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 186 Y C 1.633 177.650 175.900 0.195 0.000 1.166 186 Y CA 1.911 60.095 58.100 0.139 0.000 1.163 186 Y CB -0.252 38.258 38.460 0.083 0.000 0.974 186 Y HN 0.143 nan 8.280 nan 0.000 0.511 187 N N -1.408 117.475 118.700 0.305 0.000 2.120 187 N HA -0.258 4.482 4.740 -0.000 0.000 0.188 187 N C 1.652 177.245 175.510 0.139 0.000 1.024 187 N CA 1.121 54.275 53.050 0.174 0.000 0.852 187 N CB -0.441 38.156 38.487 0.183 0.000 1.003 187 N HN 0.410 nan 8.380 nan 0.000 0.424 188 Y N 1.517 121.860 120.300 0.070 0.000 2.145 188 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 188 Y C 2.168 178.098 175.900 0.051 0.000 1.145 188 Y CA 1.104 59.238 58.100 0.056 0.000 1.148 188 Y CB -0.316 38.162 38.460 0.030 0.000 0.981 188 Y HN -0.006 nan 8.280 nan 0.000 0.507 189 L N 0.067 121.367 121.223 0.129 0.000 2.042 189 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 189 L C 0.449 177.236 176.870 -0.139 0.000 1.076 189 L CA 1.556 56.376 54.840 -0.033 0.000 0.749 189 L CB -1.297 40.715 42.059 -0.078 0.000 0.893 189 L HN 0.218 nan 8.230 nan 0.000 0.432 190 H N -0.451 118.514 119.070 -0.175 0.000 2.562 190 H HA 0.238 4.794 4.556 -0.000 0.000 0.352 190 H C 1.119 176.368 175.328 -0.130 0.000 1.125 190 H CA 0.510 56.454 56.048 -0.174 0.000 1.379 190 H CB 0.584 30.184 29.762 -0.270 0.000 1.464 190 H HN 0.261 nan 8.280 nan 0.000 0.563 191 E N 1.084 121.278 120.200 -0.009 0.000 4.071 191 E HA -0.372 3.978 4.350 -0.000 0.000 0.355 191 E C 0.219 176.734 176.600 -0.142 0.000 0.653 191 E CA 1.119 57.478 56.400 -0.068 0.000 1.298 191 E CB -1.928 27.736 29.700 -0.059 0.000 1.712 191 E HN 0.565 nan 8.360 nan 0.000 0.416 192 F N 1.748 121.518 119.950 -0.300 0.000 2.113 192 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 192 F C 2.584 178.270 175.800 -0.189 0.000 1.103 192 F CA 1.986 59.773 58.000 -0.355 0.000 1.248 192 F CB -0.179 38.627 39.000 -0.324 0.000 0.999 192 F HN -0.079 nan 8.300 nan 0.000 0.475 193 R N 0.503 120.887 120.500 -0.193 0.000 2.103 193 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 193 R C 1.912 178.033 176.300 -0.298 0.000 1.142 193 R CA 1.907 57.838 56.100 -0.282 0.000 0.960 193 R CB -0.626 29.633 30.300 -0.070 0.000 0.858 193 R HN 0.391 nan 8.270 nan 0.000 0.439 194 D N 0.219 120.497 120.400 -0.204 0.000 2.117 194 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 194 D C 1.695 177.889 176.300 -0.176 0.000 0.982 194 D CA 1.227 55.134 54.000 -0.154 0.000 0.828 194 D CB -0.038 40.703 40.800 -0.098 0.000 0.967 194 D HN 0.217 nan 8.370 nan 0.000 0.464 195 K N 0.268 120.532 120.400 -0.226 0.000 2.148 195 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 195 K C 2.029 178.490 176.600 -0.231 0.000 1.050 195 K CA 0.212 56.386 56.287 -0.188 0.000 0.942 195 K CB 0.161 32.546 32.500 -0.191 0.000 0.724 195 K HN 0.081 nan 8.250 nan 0.000 0.446 196 L N 0.872 121.834 121.223 -0.434 0.000 2.044 196 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 196 L C 2.334 179.068 176.870 -0.225 0.000 1.075 196 L CA 1.538 56.106 54.840 -0.453 0.000 0.747 196 L CB -1.096 40.474 42.059 -0.815 0.000 0.903 196 L HN 0.122 nan 8.230 nan 0.000 0.435 197 A N 0.254 122.949 122.820 -0.207 0.000 1.958 197 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 197 A C 1.619 179.180 177.584 -0.040 0.000 1.178 197 A CA 1.515 53.487 52.037 -0.107 0.000 0.642 197 A CB -0.844 18.095 19.000 -0.102 0.000 0.816 197 A HN 0.480 nan 8.150 nan 0.000 0.453 198 A N -1.393 121.408 122.820 -0.032 0.000 3.048 198 A HA 0.394 4.714 4.320 -0.000 0.000 0.264 198 A C 0.676 178.353 177.584 0.154 0.000 1.796 198 A CA 0.257 52.312 52.037 0.030 0.000 1.445 198 A CB -0.788 18.218 19.000 0.012 0.000 1.074 198 A HN 0.562 nan 8.150 nan 0.000 0.621 199 H N 0.191 119.236 119.070 -0.041 0.000 3.457 199 H HA 0.274 4.830 4.556 -0.000 0.000 0.255 199 H C 0.983 176.305 175.328 -0.010 0.000 1.082 199 H CA -0.279 55.756 56.048 -0.020 0.000 1.189 199 H CB 0.190 29.945 29.762 -0.011 0.000 1.511 199 H HN 0.421 nan 8.280 nan 0.000 0.527 200 L N 0.000 121.244 121.223 0.036 0.000 2.949 200 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 200 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 200 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502