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 2r8x_1_E DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.887 176.870 0.028 0.000 1.165 8 L CA 0.000 54.852 54.840 0.020 0.000 0.813 8 L CB 0.000 42.072 42.059 0.021 0.000 0.961 9 A N 1.194 124.029 122.820 0.025 0.000 2.290 9 A HA 0.808 5.089 4.320 -0.064 0.000 0.310 9 A C 0.437 178.041 177.584 0.033 0.000 1.202 9 A CA 0.328 52.383 52.037 0.030 0.000 0.837 9 A CB 0.311 19.323 19.000 0.020 0.000 1.139 9 A HN 1.857 nan 8.150 nan 0.000 0.509 10 T N -1.815 112.770 114.554 0.051 0.000 2.887 10 T HA 0.346 4.658 4.350 -0.064 0.000 0.292 10 T C 0.934 175.654 174.700 0.033 0.000 1.087 10 T CA 0.014 62.152 62.100 0.064 0.000 1.009 10 T CB 0.718 69.663 68.868 0.129 0.000 1.203 10 T HN 1.376 nan 8.240 nan 0.000 0.518 11 C N -0.242 119.035 119.300 -0.039 0.000 2.539 11 C HA 0.298 4.720 4.460 -0.064 0.000 0.271 11 C C 1.331 176.124 174.990 -0.330 0.000 1.412 11 C CA -0.340 58.553 59.018 -0.208 0.000 1.729 11 C CB -2.432 25.119 27.740 -0.316 0.000 1.739 11 C HN 0.797 nan 8.230 nan 0.000 0.570 12 Y N 1.707 122.039 120.300 0.053 0.000 2.467 12 Y HA 0.499 5.011 4.550 -0.062 0.000 0.250 12 Y C 1.481 177.424 175.900 0.071 0.000 1.155 12 Y CA 0.592 58.733 58.100 0.068 0.000 1.249 12 Y CB 0.051 38.573 38.460 0.103 0.000 1.146 12 Y HN 0.592 nan 8.280 nan 0.000 0.524 13 G N 0.026 108.931 108.800 0.175 0.000 2.392 13 G HA2 -0.009 3.913 3.960 -0.064 0.000 0.677 13 G HA3 -0.009 3.913 3.960 -0.064 0.000 0.677 13 G C -3.240 171.739 174.900 0.132 0.000 1.334 13 G CA -1.598 43.581 45.100 0.132 0.000 0.961 13 G HN -0.217 nan 8.290 nan 0.000 0.616 14 P HA 0.445 nan 4.420 nan 0.000 0.269 14 P C 0.273 177.642 177.300 0.116 0.000 1.209 14 P CA -0.132 63.020 63.100 0.086 0.000 0.776 14 P CB 1.230 32.968 31.700 0.064 0.000 0.876 15 V N -0.650 119.317 119.914 0.087 0.000 3.001 15 V HA 0.732 4.814 4.120 -0.064 0.000 0.314 15 V C 0.012 176.139 176.094 0.056 0.000 1.099 15 V CA -1.052 61.300 62.300 0.087 0.000 0.989 15 V CB 1.614 33.438 31.823 0.002 0.000 1.040 15 V HN 0.608 nan 8.190 nan 0.000 0.434 16 S N 2.369 118.108 115.700 0.064 0.000 2.593 16 S HA 0.544 4.976 4.470 -0.064 0.000 0.269 16 S C 1.394 176.010 174.600 0.026 0.000 1.334 16 S CA 0.119 58.347 58.200 0.047 0.000 1.015 16 S CB 1.197 64.431 63.200 0.056 0.000 0.912 16 S HN 1.979 nan 8.310 nan 0.000 0.541 17 A N 1.370 124.204 122.820 0.023 0.000 1.908 17 A HA -0.123 4.159 4.320 -0.064 0.000 0.218 17 A C 1.823 179.416 177.584 0.015 0.000 1.181 17 A CA 2.054 54.101 52.037 0.016 0.000 0.627 17 A CB -1.425 17.585 19.000 0.016 0.000 0.818 17 A HN 1.002 nan 8.150 nan 0.000 0.445 18 D N -0.707 119.707 120.400 0.022 0.000 2.117 18 D HA -0.117 4.485 4.640 -0.064 0.000 0.197 18 D C 1.773 178.087 176.300 0.022 0.000 0.987 18 D CA 1.497 55.511 54.000 0.024 0.000 0.829 18 D CB -0.066 40.754 40.800 0.032 0.000 0.961 18 D HN 0.148 nan 8.370 nan 0.000 0.460 19 V N 0.168 120.096 119.914 0.023 0.000 2.307 19 V HA -0.219 3.863 4.120 -0.064 0.000 0.245 19 V C 2.435 178.510 176.094 -0.033 0.000 1.045 19 V CA 1.744 64.046 62.300 0.004 0.000 1.024 19 V CB -0.516 31.311 31.823 0.006 0.000 0.651 19 V HN 0.278 nan 8.190 nan 0.000 0.449 20 M N 0.701 120.282 119.600 -0.033 0.000 2.108 20 M HA -0.142 4.300 4.480 -0.064 0.000 0.261 20 M C 2.018 178.307 176.300 -0.017 0.000 1.066 20 M CA 2.228 57.507 55.300 -0.035 0.000 1.107 20 M CB -0.678 31.910 32.600 -0.020 0.000 1.356 20 M HN 0.287 nan 8.290 nan 0.000 0.406 21 A N -0.563 122.254 122.820 -0.005 0.000 1.898 21 A HA -0.181 4.100 4.320 -0.064 0.000 0.216 21 A C 2.160 179.747 177.584 0.004 0.000 1.181 21 A CA 1.863 53.901 52.037 0.002 0.000 0.620 21 A CB -0.595 18.410 19.000 0.008 0.000 0.819 21 A HN 0.569 nan 8.150 nan 0.000 0.442 22 K N -0.288 120.115 120.400 0.006 0.000 2.057 22 K HA -0.053 4.229 4.320 -0.064 0.000 0.207 22 K C 2.210 178.814 176.600 0.006 0.000 1.049 22 K CA 1.165 57.459 56.287 0.013 0.000 0.931 22 K CB -0.297 32.217 32.500 0.023 0.000 0.714 22 K HN 0.432 nan 8.250 nan 0.000 0.440 23 A N 1.273 124.087 122.820 -0.011 0.000 2.015 23 A HA -0.157 4.124 4.320 -0.064 0.000 0.219 23 A C 1.993 179.572 177.584 -0.008 0.000 1.163 23 A CA 1.139 53.165 52.037 -0.018 0.000 0.646 23 A CB -0.229 18.740 19.000 -0.052 0.000 0.806 23 A HN 0.198 nan 8.150 nan 0.000 0.448 24 E N 0.364 120.561 120.200 -0.005 0.000 2.268 24 E HA -0.145 4.167 4.350 -0.064 0.000 0.195 24 E C 1.036 177.639 176.600 0.004 0.000 0.995 24 E CA 1.009 57.409 56.400 -0.000 0.000 0.836 24 E CB -0.188 29.512 29.700 0.000 0.000 0.763 24 E HN 0.715 nan 8.360 nan 0.000 0.491 25 N N -0.410 118.295 118.700 0.007 0.000 2.353 25 N HA 0.027 4.728 4.740 -0.064 0.000 0.185 25 N C -0.122 175.395 175.510 0.013 0.000 1.098 25 N CA -0.146 52.910 53.050 0.010 0.000 0.872 25 N CB 0.426 38.921 38.487 0.013 0.000 0.970 25 N HN 0.019 nan 8.380 nan 0.000 0.467 26 I N 1.412 121.990 120.570 0.014 0.000 2.505 26 I HA 0.025 4.157 4.170 -0.064 0.000 0.287 26 I C 1.126 177.252 176.117 0.015 0.000 1.104 26 I CA 0.516 61.828 61.300 0.020 0.000 1.387 26 I CB 0.850 38.863 38.000 0.022 0.000 1.404 26 I HN 0.160 nan 8.210 nan 0.000 0.528 27 R N 4.245 124.753 120.500 0.014 0.000 2.279 27 R HA 0.278 4.580 4.340 -0.064 0.000 0.195 27 R C -0.203 176.100 176.300 0.006 0.000 0.905 27 R CA -0.063 56.041 56.100 0.007 0.000 1.044 27 R CB 0.486 30.786 30.300 0.000 0.000 1.056 27 R HN 0.412 nan 8.270 nan 0.000 0.535 28 L N 1.010 122.241 121.223 0.014 0.000 2.385 28 L HA 0.490 4.792 4.340 -0.064 0.000 0.273 28 L C -1.543 175.348 176.870 0.035 0.000 0.990 28 L CA -0.983 53.866 54.840 0.014 0.000 0.821 28 L CB 1.926 43.986 42.059 0.002 0.000 1.279 28 L HN -0.144 nan 8.230 nan 0.000 0.412 29 L N 6.238 127.478 121.223 0.027 0.000 2.316 29 L HA 0.616 4.917 4.340 -0.064 0.000 0.280 29 L C -1.087 175.783 176.870 0.001 0.000 1.006 29 L CA -0.023 54.830 54.840 0.022 0.000 0.836 29 L CB 0.929 42.997 42.059 0.016 0.000 1.221 29 L HN 0.550 nan 8.230 nan 0.000 0.418 30 I N 5.935 126.491 120.570 -0.024 0.000 2.365 30 I HA 0.365 4.496 4.170 -0.064 0.000 0.291 30 I C -0.581 175.345 176.117 -0.320 0.000 1.004 30 I CA -0.353 60.875 61.300 -0.119 0.000 1.311 30 I CB 1.067 39.031 38.000 -0.060 0.000 1.401 30 I HN 0.485 nan 8.210 nan 0.000 0.491 31 L N 5.095 126.169 121.223 -0.248 0.000 2.408 31 L HA 0.456 4.757 4.340 -0.064 0.000 0.268 31 L C -0.643 176.120 176.870 -0.178 0.000 0.986 31 L CA -0.779 53.926 54.840 -0.225 0.000 0.820 31 L CB 2.121 44.136 42.059 -0.072 0.000 1.303 31 L HN 0.493 nan 8.230 nan 0.000 0.411 32 D N 0.743 121.046 120.400 -0.161 0.000 2.348 32 D HA 0.330 4.932 4.640 -0.064 0.000 0.249 32 D C 0.464 176.791 176.300 0.045 0.000 1.110 32 D CA -0.391 53.599 54.000 -0.018 0.000 0.967 32 D CB 1.987 42.812 40.800 0.041 0.000 1.139 32 D HN 0.180 nan 8.370 nan 0.000 0.466 33 V N 0.760 120.725 119.914 0.086 0.000 2.326 33 V HA 0.003 4.084 4.120 -0.064 0.000 0.238 33 V C 0.291 176.429 176.094 0.074 0.000 1.038 33 V CA 0.802 63.179 62.300 0.129 0.000 1.032 33 V CB -0.490 31.434 31.823 0.170 0.000 0.675 33 V HN 0.600 nan 8.190 nan 0.000 0.467 34 D N 0.999 121.429 120.400 0.050 0.000 2.450 34 D HA 0.302 4.903 4.640 -0.064 0.000 0.247 34 D C 1.286 177.603 176.300 0.028 0.000 1.162 34 D CA 1.354 55.366 54.000 0.021 0.000 0.879 34 D CB 0.779 41.593 40.800 0.023 0.000 1.163 34 D HN 0.524 nan 8.370 nan 0.000 0.472 35 G N 1.166 109.973 108.800 0.012 0.000 2.189 35 G HA2 -0.314 3.607 3.960 -0.064 0.000 0.267 35 G HA3 -0.314 3.607 3.960 -0.064 0.000 0.267 35 G C 0.828 175.746 174.900 0.029 0.000 0.975 35 G CA 0.560 45.672 45.100 0.019 0.000 0.644 35 G HN 0.470 nan 8.290 nan 0.000 0.537 36 V N -0.680 119.257 119.914 0.038 0.000 3.134 36 V HA 0.334 4.416 4.120 -0.064 0.000 0.222 36 V C 2.348 178.479 176.094 0.061 0.000 1.247 36 V CA 1.148 63.475 62.300 0.045 0.000 1.281 36 V CB -0.162 31.686 31.823 0.041 0.000 1.169 36 V HN 0.186 nan 8.190 nan 0.000 0.512 37 L N 0.977 122.256 121.223 0.094 0.000 2.375 37 L HA 0.151 4.453 4.340 -0.064 0.000 0.215 37 L C 1.343 178.282 176.870 0.115 0.000 1.108 37 L CA 0.823 55.766 54.840 0.173 0.000 0.830 37 L CB 0.098 42.344 42.059 0.313 0.000 0.959 37 L HN 0.503 nan 8.230 nan 0.000 0.457 38 S N -1.727 113.970 115.700 -0.005 0.000 2.767 38 S HA 0.169 4.601 4.470 -0.064 0.000 0.300 38 S C 0.316 174.895 174.600 -0.035 0.000 1.123 38 S CA -0.442 57.692 58.200 -0.110 0.000 0.992 38 S CB 1.355 64.435 63.200 -0.200 0.000 1.138 38 S HN 0.231 nan 8.310 nan 0.000 0.550 39 D N -1.232 119.148 120.400 -0.033 0.000 2.336 39 D HA 0.215 4.817 4.640 -0.064 0.000 0.228 39 D C 1.254 177.542 176.300 -0.019 0.000 1.120 39 D CA 0.412 54.407 54.000 -0.010 0.000 0.839 39 D CB -0.679 40.126 40.800 0.008 0.000 0.932 39 D HN 1.260 nan 8.370 nan 0.000 0.509 40 G N 0.125 108.907 108.800 -0.030 0.000 2.143 40 G HA2 -0.248 3.674 3.960 -0.064 0.000 0.249 40 G HA3 -0.248 3.674 3.960 -0.064 0.000 0.249 40 G C -0.023 174.843 174.900 -0.057 0.000 0.981 40 G CA 0.340 45.422 45.100 -0.031 0.000 0.665 40 G HN 0.421 nan 8.290 nan 0.000 0.528 41 L N 0.632 121.806 121.223 -0.082 0.000 2.334 41 L HA 0.714 5.016 4.340 -0.064 0.000 0.272 41 L C 0.214 176.990 176.870 -0.157 0.000 1.020 41 L CA -1.396 53.344 54.840 -0.167 0.000 0.812 41 L CB 1.452 43.338 42.059 -0.289 0.000 1.264 41 L HN -0.097 nan 8.230 nan 0.000 0.439 42 I N 1.773 122.221 120.570 -0.203 0.000 2.389 42 I HA 0.276 4.408 4.170 -0.064 0.000 0.288 42 I C -0.710 175.284 176.117 -0.204 0.000 0.999 42 I CA -0.599 60.632 61.300 -0.115 0.000 1.129 42 I CB 1.283 39.250 38.000 -0.055 0.000 1.288 42 I HN 0.384 nan 8.210 nan 0.000 0.444 43 Y N 6.288 126.571 120.300 -0.028 0.000 2.367 43 Y HA 0.500 5.011 4.550 -0.065 0.000 0.342 43 Y C 0.375 176.269 175.900 -0.010 0.000 0.979 43 Y CA -0.238 57.851 58.100 -0.019 0.000 1.161 43 Y CB 1.196 39.644 38.460 -0.021 0.000 1.155 43 Y HN 0.404 nan 8.280 nan 0.000 0.503 44 M N 2.804 122.461 119.600 0.096 0.000 2.383 44 M HA 0.602 5.043 4.480 -0.064 0.000 0.325 44 M C 0.280 176.616 176.300 0.059 0.000 1.092 44 M CA -0.545 54.791 55.300 0.061 0.000 0.961 44 M CB 2.140 34.754 32.600 0.023 0.000 1.672 44 M HN 0.802 nan 8.290 nan 0.000 0.438 45 G N 0.658 109.488 108.800 0.050 0.000 2.489 45 G HA2 0.328 4.249 3.960 -0.064 0.000 0.327 45 G HA3 0.328 4.249 3.960 -0.064 0.000 0.327 45 G C 0.160 175.076 174.900 0.027 0.000 1.189 45 G CA -0.596 44.528 45.100 0.040 0.000 0.962 45 G HN 0.726 nan 8.290 nan 0.000 0.486 46 N N -0.168 118.546 118.700 0.023 0.000 2.309 46 N HA -0.085 4.616 4.740 -0.064 0.000 0.182 46 N C 1.037 176.556 175.510 0.016 0.000 1.018 46 N CA 0.751 53.811 53.050 0.017 0.000 0.876 46 N CB 0.076 38.572 38.487 0.015 0.000 0.972 46 N HN 0.531 nan 8.380 nan 0.000 0.434 47 N N -0.314 118.396 118.700 0.017 0.000 2.327 47 N HA 0.224 4.926 4.740 -0.064 0.000 0.231 47 N C 0.641 176.161 175.510 0.017 0.000 1.130 47 N CA 0.220 53.279 53.050 0.015 0.000 0.845 47 N CB 0.576 39.072 38.487 0.014 0.000 1.073 47 N HN 0.126 nan 8.380 nan 0.000 0.496 48 G N 0.548 109.359 108.800 0.019 0.000 2.148 48 G HA2 -0.318 3.603 3.960 -0.064 0.000 0.254 48 G HA3 -0.318 3.603 3.960 -0.064 0.000 0.254 48 G C -0.290 174.625 174.900 0.026 0.000 0.981 48 G CA -0.152 44.960 45.100 0.021 0.000 0.670 48 G HN 0.398 nan 8.290 nan 0.000 0.528 49 E N 0.575 120.792 120.200 0.029 0.000 2.414 49 E HA 0.463 4.774 4.350 -0.064 0.000 0.263 49 E C 0.327 176.955 176.600 0.045 0.000 1.000 49 E CA 0.319 56.740 56.400 0.034 0.000 0.914 49 E CB 0.879 30.599 29.700 0.033 0.000 0.948 49 E HN 0.492 nan 8.360 nan 0.000 0.444 50 E N 2.982 123.212 120.200 0.049 0.000 2.224 50 E HA 0.396 4.707 4.350 -0.064 0.000 0.265 50 E C -1.464 175.178 176.600 0.071 0.000 0.878 50 E CA -0.665 55.772 56.400 0.063 0.000 0.759 50 E CB 0.741 30.472 29.700 0.053 0.000 1.164 50 E HN 0.302 nan 8.360 nan 0.000 0.414 51 L N 3.481 124.765 121.223 0.102 0.000 2.354 51 L HA 0.598 4.900 4.340 -0.064 0.000 0.264 51 L C -0.477 176.468 176.870 0.126 0.000 1.008 51 L CA -0.583 54.306 54.840 0.081 0.000 0.819 51 L CB 2.065 44.128 42.059 0.006 0.000 1.339 51 L HN 0.401 nan 8.230 nan 0.000 0.420 52 K N 0.803 121.222 120.400 0.031 0.000 2.502 52 K HA 0.873 5.154 4.320 -0.064 0.000 0.257 52 K C -1.576 174.878 176.600 -0.243 0.000 0.938 52 K CA -0.744 55.501 56.287 -0.070 0.000 0.819 52 K CB 2.303 34.698 32.500 -0.175 0.000 1.333 52 K HN 0.661 nan 8.250 nan 0.000 0.434 53 A N 3.173 125.818 122.820 -0.292 0.000 2.292 53 A HA 0.724 5.006 4.320 -0.064 0.000 0.319 53 A C -1.262 176.041 177.584 -0.468 0.000 1.206 53 A CA -0.459 51.421 52.037 -0.262 0.000 0.835 53 A CB 0.100 19.052 19.000 -0.081 0.000 1.164 53 A HN 0.537 nan 8.150 nan 0.000 0.505 54 F N 0.546 120.515 119.950 0.032 0.000 2.556 54 F HA 0.445 4.931 4.527 -0.068 0.000 0.327 54 F C 0.464 176.282 175.800 0.030 0.000 1.059 54 F CA -0.604 57.415 58.000 0.033 0.000 0.953 54 F CB 2.219 41.236 39.000 0.028 0.000 1.227 54 F HN 0.667 nan 8.300 nan 0.000 0.478 55 N N -0.070 118.775 118.700 0.242 0.000 2.400 55 N HA 0.357 5.059 4.740 -0.064 0.000 0.288 55 N C 0.762 176.354 175.510 0.136 0.000 1.024 55 N CA -0.575 52.562 53.050 0.146 0.000 0.894 55 N CB 1.716 40.271 38.487 0.112 0.000 1.173 55 N HN 0.525 nan 8.380 nan 0.000 0.487 56 V N 2.010 121.987 119.914 0.106 0.000 2.490 56 V HA -0.173 3.908 4.120 -0.064 0.000 0.250 56 V C 2.183 178.345 176.094 0.113 0.000 1.061 56 V CA 1.404 63.762 62.300 0.097 0.000 1.064 56 V CB -0.646 31.223 31.823 0.076 0.000 0.670 56 V HN 0.712 nan 8.190 nan 0.000 0.461 57 R N 0.364 120.922 120.500 0.098 0.000 2.096 57 R HA -0.168 4.134 4.340 -0.064 0.000 0.235 57 R C 2.106 178.492 176.300 0.143 0.000 1.127 57 R CA 2.050 58.210 56.100 0.101 0.000 0.968 57 R CB -0.419 29.925 30.300 0.074 0.000 0.861 57 R HN 0.584 nan 8.270 nan 0.000 0.440 58 D N -0.677 119.798 120.400 0.125 0.000 2.117 58 D HA -0.102 4.500 4.640 -0.064 0.000 0.197 58 D C 1.719 178.086 176.300 0.111 0.000 0.987 58 D CA 1.530 55.601 54.000 0.118 0.000 0.829 58 D CB -0.535 40.334 40.800 0.116 0.000 0.961 58 D HN 0.478 nan 8.370 nan 0.000 0.460 59 G N -0.128 108.735 108.800 0.105 0.000 2.446 59 G HA2 -0.336 3.586 3.960 -0.064 0.000 0.217 59 G HA3 -0.336 3.586 3.960 -0.064 0.000 0.217 59 G C 1.628 176.584 174.900 0.093 0.000 1.168 59 G CA 0.836 45.978 45.100 0.071 0.000 0.771 59 G HN 0.299 nan 8.290 nan 0.000 0.551 60 Y N 1.925 122.239 120.300 0.023 0.000 2.165 60 Y HA -0.104 4.407 4.550 -0.064 0.000 0.286 60 Y C 2.809 178.726 175.900 0.027 0.000 1.155 60 Y CA 1.837 59.952 58.100 0.024 0.000 1.164 60 Y CB -0.510 37.969 38.460 0.031 0.000 0.978 60 Y HN 0.136 nan 8.280 nan 0.000 0.513 61 G N 0.064 109.008 108.800 0.239 0.000 2.418 61 G HA2 -0.243 3.678 3.960 -0.064 0.000 0.217 61 G HA3 -0.243 3.678 3.960 -0.064 0.000 0.217 61 G C 1.701 176.627 174.900 0.044 0.000 1.158 61 G CA 1.272 46.463 45.100 0.152 0.000 0.771 61 G HN 0.501 nan 8.290 nan 0.000 0.545 62 I N -0.057 120.530 120.570 0.028 0.000 2.353 62 I HA -0.075 4.056 4.170 -0.064 0.000 0.248 62 I C 2.900 178.994 176.117 -0.037 0.000 1.119 62 I CA 0.489 61.788 61.300 -0.001 0.000 1.417 62 I CB -0.088 37.911 38.000 -0.002 0.000 1.078 62 I HN -0.013 nan 8.210 nan 0.000 0.421 63 R N 0.197 120.653 120.500 -0.074 0.000 2.096 63 R HA -0.120 4.181 4.340 -0.064 0.000 0.235 63 R C 2.321 178.537 176.300 -0.141 0.000 1.127 63 R CA 1.229 57.259 56.100 -0.117 0.000 0.968 63 R CB -1.260 28.942 30.300 -0.164 0.000 0.861 63 R HN 0.409 nan 8.270 nan 0.000 0.440 64 C N 0.040 119.237 119.300 -0.171 0.000 2.446 64 C HA 0.017 4.439 4.460 -0.064 0.000 0.277 64 C C 2.874 177.829 174.990 -0.058 0.000 1.275 64 C CA 0.644 59.581 59.018 -0.135 0.000 1.727 64 C CB -1.006 26.666 27.740 -0.115 0.000 2.010 64 C HN 0.540 nan 8.230 nan 0.000 0.486 65 A N 0.422 123.223 122.820 -0.032 0.000 1.877 65 A HA -0.114 4.168 4.320 -0.064 0.000 0.216 65 A C 2.083 179.660 177.584 -0.011 0.000 1.186 65 A CA 1.509 53.541 52.037 -0.010 0.000 0.620 65 A CB -0.658 18.344 19.000 0.004 0.000 0.822 65 A HN 0.603 nan 8.150 nan 0.000 0.443 66 L N -0.074 121.138 121.223 -0.018 0.000 2.141 66 L HA -0.111 4.190 4.340 -0.064 0.000 0.209 66 L C 2.417 179.277 176.870 -0.018 0.000 1.094 66 L CA 1.615 56.449 54.840 -0.011 0.000 0.763 66 L CB -0.557 41.493 42.059 -0.016 0.000 0.908 66 L HN 0.622 nan 8.230 nan 0.000 0.437 67 T N -5.559 108.975 114.554 -0.033 0.000 3.188 67 T HA 0.117 4.429 4.350 -0.064 0.000 0.250 67 T C 0.847 175.532 174.700 -0.025 0.000 1.077 67 T CA -0.022 62.058 62.100 -0.033 0.000 0.967 67 T CB 0.171 69.008 68.868 -0.051 0.000 1.006 67 T HN 0.052 nan 8.240 nan 0.000 0.552 68 S N 1.773 117.463 115.700 -0.018 0.000 2.794 68 S HA 0.305 4.736 4.470 -0.064 0.000 0.244 68 S C -0.152 174.447 174.600 -0.003 0.000 1.045 68 S CA -0.506 57.688 58.200 -0.010 0.000 1.114 68 S CB -0.023 63.172 63.200 -0.009 0.000 1.085 68 S HN 0.524 nan 8.310 nan 0.000 0.488 69 D N 1.438 121.837 120.400 -0.001 0.000 2.870 69 D HA -0.185 4.416 4.640 -0.064 0.000 0.228 69 D C -0.648 175.656 176.300 0.006 0.000 1.147 69 D CA 0.822 54.824 54.000 0.003 0.000 0.757 69 D CB -1.393 39.408 40.800 0.002 0.000 1.091 69 D HN 0.577 nan 8.370 nan 0.000 0.429 70 I N 0.719 121.293 120.570 0.007 0.000 2.410 70 I HA 0.234 4.365 4.170 -0.064 0.000 0.286 70 I C 0.591 176.719 176.117 0.018 0.000 1.009 70 I CA -0.950 60.357 61.300 0.011 0.000 1.111 70 I CB 1.582 39.588 38.000 0.010 0.000 1.262 70 I HN -0.151 nan 8.210 nan 0.000 0.443 71 E N 4.894 125.106 120.200 0.020 0.000 2.366 71 E HA 0.369 4.681 4.350 -0.064 0.000 0.266 71 E C -0.796 175.828 176.600 0.041 0.000 1.051 71 E CA -0.203 56.220 56.400 0.039 0.000 0.884 71 E CB 2.286 31.994 29.700 0.014 0.000 1.006 71 E HN 0.233 nan 8.360 nan 0.000 0.417 72 V N 1.551 121.509 119.914 0.075 0.000 2.540 72 V HA 0.659 4.740 4.120 -0.064 0.000 0.302 72 V C -0.160 176.001 176.094 0.111 0.000 1.035 72 V CA -0.697 61.640 62.300 0.063 0.000 0.873 72 V CB 1.583 33.429 31.823 0.038 0.000 0.992 72 V HN 0.750 nan 8.190 nan 0.000 0.428 73 A N 5.313 128.185 122.820 0.085 0.000 2.469 73 A HA 0.973 5.254 4.320 -0.064 0.000 0.299 73 A C -1.167 176.469 177.584 0.087 0.000 1.098 73 A CA -0.625 51.491 52.037 0.131 0.000 0.737 73 A CB 1.552 20.643 19.000 0.151 0.000 1.312 73 A HN 0.731 nan 8.150 nan 0.000 0.414 74 I N 1.181 121.825 120.570 0.123 0.000 2.498 74 I HA 0.417 4.549 4.170 -0.064 0.000 0.290 74 I C -1.115 175.103 176.117 0.168 0.000 1.032 74 I CA -0.277 61.081 61.300 0.095 0.000 1.073 74 I CB 1.986 40.031 38.000 0.074 0.000 1.251 74 I HN 0.478 nan 8.210 nan 0.000 0.426 75 I N 5.042 125.693 120.570 0.134 0.000 2.382 75 I HA 0.360 4.491 4.170 -0.064 0.000 0.285 75 I C -0.078 176.123 176.117 0.139 0.000 1.007 75 I CA -0.154 61.252 61.300 0.177 0.000 1.142 75 I CB 1.846 39.945 38.000 0.165 0.000 1.289 75 I HN 0.479 nan 8.210 nan 0.000 0.453 76 T N 2.955 117.594 114.554 0.142 0.000 2.930 76 T HA 0.481 4.792 4.350 -0.064 0.000 0.290 76 T C 1.089 175.850 174.700 0.103 0.000 1.052 76 T CA -0.186 61.983 62.100 0.114 0.000 1.017 76 T CB 1.804 70.737 68.868 0.108 0.000 1.137 76 T HN 0.702 nan 8.240 nan 0.000 0.511 77 G N 1.266 110.116 108.800 0.084 0.000 2.464 77 G HA2 0.118 4.040 3.960 -0.064 0.000 0.217 77 G HA3 0.118 4.040 3.960 -0.064 0.000 0.217 77 G C 0.558 175.495 174.900 0.063 0.000 1.138 77 G CA 0.387 45.528 45.100 0.069 0.000 0.793 77 G HN 0.673 nan 8.290 nan 0.000 0.539 78 R N -0.248 120.290 120.500 0.063 0.000 2.584 78 R HA 0.330 4.631 4.340 -0.064 0.000 0.276 78 R C -0.944 175.391 176.300 0.058 0.000 1.046 78 R CA -0.798 55.335 56.100 0.055 0.000 0.906 78 R CB 1.243 31.570 30.300 0.044 0.000 1.215 78 R HN 0.006 nan 8.270 nan 0.000 0.449 79 K N 2.608 123.040 120.400 0.052 0.000 2.472 79 K HA 0.218 4.500 4.320 -0.064 0.000 0.280 79 K C -1.323 175.306 176.600 0.047 0.000 1.028 79 K CA 0.571 56.886 56.287 0.047 0.000 1.045 79 K CB 0.599 33.122 32.500 0.037 0.000 0.902 79 K HN 0.600 nan 8.250 nan 0.000 0.478 80 A N 4.315 127.167 122.820 0.053 0.000 2.408 80 A HA 0.215 4.496 4.320 -0.064 0.000 0.295 80 A C 0.153 177.771 177.584 0.056 0.000 1.040 80 A CA -0.842 51.229 52.037 0.058 0.000 0.707 80 A CB 1.545 20.590 19.000 0.074 0.000 1.235 80 A HN 0.829 nan 8.150 nan 0.000 0.418 81 K N 1.931 122.359 120.400 0.046 0.000 2.103 81 K HA -0.180 4.102 4.320 -0.064 0.000 0.207 81 K C 1.671 178.301 176.600 0.050 0.000 1.048 81 K CA 2.627 58.936 56.287 0.037 0.000 0.930 81 K CB -0.663 31.855 32.500 0.030 0.000 0.716 81 K HN 0.915 nan 8.250 nan 0.000 0.444 82 L N -1.581 119.689 121.223 0.078 0.000 2.127 82 L HA -0.065 4.236 4.340 -0.064 0.000 0.211 82 L C 1.838 178.794 176.870 0.144 0.000 1.089 82 L CA 1.446 56.358 54.840 0.119 0.000 0.757 82 L CB -0.991 41.161 42.059 0.155 0.000 0.899 82 L HN -0.079 nan 8.230 nan 0.000 0.434 83 V N 0.258 120.257 119.914 0.142 0.000 2.453 83 V HA -0.171 3.910 4.120 -0.064 0.000 0.247 83 V C 2.618 178.719 176.094 0.012 0.000 1.048 83 V CA 1.911 64.284 62.300 0.123 0.000 1.049 83 V CB -0.736 31.172 31.823 0.141 0.000 0.672 83 V HN 0.525 nan 8.190 nan 0.000 0.457 84 E N 0.086 120.293 120.200 0.013 0.000 2.106 84 E HA -0.203 4.109 4.350 -0.064 0.000 0.192 84 E C 1.914 178.491 176.600 -0.039 0.000 0.984 84 E CA 1.354 57.743 56.400 -0.018 0.000 0.806 84 E CB -0.175 29.519 29.700 -0.010 0.000 0.750 84 E HN 0.574 nan 8.360 nan 0.000 0.458 85 D N 0.355 120.740 120.400 -0.025 0.000 2.144 85 D HA -0.140 4.461 4.640 -0.064 0.000 0.199 85 D C 1.972 178.221 176.300 -0.085 0.000 0.984 85 D CA 0.867 54.845 54.000 -0.036 0.000 0.834 85 D CB -0.076 40.721 40.800 -0.005 0.000 0.955 85 D HN -0.056 nan 8.370 nan 0.000 0.465 86 R N 0.645 121.057 120.500 -0.146 0.000 2.073 86 R HA -0.004 4.297 4.340 -0.064 0.000 0.229 86 R C 2.159 178.307 176.300 -0.254 0.000 1.120 86 R CA 1.039 56.949 56.100 -0.317 0.000 0.967 86 R CB -1.040 28.800 30.300 -0.767 0.000 0.862 86 R HN 0.138 nan 8.270 nan 0.000 0.436 87 C N 0.023 119.214 119.300 -0.182 0.000 2.413 87 C HA 0.010 4.431 4.460 -0.064 0.000 0.277 87 C C 2.733 177.662 174.990 -0.103 0.000 1.265 87 C CA 0.828 59.770 59.018 -0.126 0.000 1.752 87 C CB -1.247 26.441 27.740 -0.086 0.000 1.998 87 C HN 0.655 nan 8.230 nan 0.000 0.489 88 A N 0.363 123.129 122.820 -0.091 0.000 1.902 88 A HA -0.184 4.097 4.320 -0.064 0.000 0.217 88 A C 2.188 179.729 177.584 -0.073 0.000 1.181 88 A CA 2.518 54.511 52.037 -0.074 0.000 0.623 88 A CB -1.112 17.852 19.000 -0.059 0.000 0.818 88 A HN 0.576 nan 8.150 nan 0.000 0.443 89 T N 0.367 114.870 114.554 -0.084 0.000 2.788 89 T HA -0.064 4.248 4.350 -0.064 0.000 0.268 89 T C 1.598 176.254 174.700 -0.073 0.000 1.044 89 T CA 1.559 63.614 62.100 -0.075 0.000 1.139 89 T CB -0.282 68.535 68.868 -0.086 0.000 0.867 89 T HN 0.387 nan 8.240 nan 0.000 0.454 90 L N -0.249 120.920 121.223 -0.090 0.000 2.513 90 L HA 0.353 4.654 4.340 -0.064 0.000 0.222 90 L C 1.821 178.652 176.870 -0.065 0.000 1.096 90 L CA 0.330 55.124 54.840 -0.077 0.000 0.857 90 L CB -0.138 41.867 42.059 -0.090 0.000 1.026 90 L HN 0.468 nan 8.230 nan 0.000 0.469 91 G N 1.319 110.079 108.800 -0.068 0.000 2.140 91 G HA2 -0.241 3.681 3.960 -0.064 0.000 0.211 91 G HA3 -0.241 3.681 3.960 -0.064 0.000 0.211 91 G C 0.056 174.918 174.900 -0.063 0.000 1.013 91 G CA -0.424 44.639 45.100 -0.062 0.000 0.705 91 G HN 0.232 nan 8.290 nan 0.000 0.508 92 I N 1.764 122.294 120.570 -0.066 0.000 2.396 92 I HA 0.308 4.440 4.170 -0.064 0.000 0.289 92 I C 1.760 177.817 176.117 -0.101 0.000 1.056 92 I CA 0.638 61.905 61.300 -0.055 0.000 1.365 92 I CB 1.256 39.233 38.000 -0.038 0.000 1.407 92 I HN 0.285 nan 8.210 nan 0.000 0.509 93 T N 0.399 114.847 114.554 -0.176 0.000 3.001 93 T HA 0.157 4.469 4.350 -0.064 0.000 0.251 93 T C 0.390 174.820 174.700 -0.450 0.000 1.040 93 T CA 0.022 61.923 62.100 -0.332 0.000 0.985 93 T CB -0.185 68.425 68.868 -0.429 0.000 1.011 93 T HN 0.512 nan 8.240 nan 0.000 0.509 94 H N 1.011 120.062 119.070 -0.032 0.000 2.581 94 H HA 0.698 5.213 4.556 -0.069 0.000 0.308 94 H C -1.170 174.147 175.328 -0.018 0.000 1.040 94 H CA -0.827 55.203 56.048 -0.031 0.000 1.231 94 H CB 1.404 31.188 29.762 0.037 0.000 1.396 94 H HN 0.127 nan 8.280 nan 0.000 0.467 95 L N 4.069 125.274 121.223 -0.030 0.000 2.541 95 L HA 0.356 4.658 4.340 -0.064 0.000 0.266 95 L C -1.978 174.822 176.870 -0.116 0.000 0.966 95 L CA -0.597 54.238 54.840 -0.008 0.000 0.871 95 L CB 0.520 42.564 42.059 -0.025 0.000 1.232 95 L HN 0.480 nan 8.230 nan 0.000 0.408 96 Y N 3.663 124.002 120.300 0.064 0.000 2.328 96 Y HA 0.668 5.256 4.550 0.064 0.000 0.337 96 Y C 0.303 176.237 175.900 0.057 0.000 1.008 96 Y CA -0.212 57.924 58.100 0.061 0.000 1.129 96 Y CB 1.559 40.062 38.460 0.072 0.000 1.185 96 Y HN 0.532 nan 8.280 nan 0.000 0.476 97 Q N 0.617 120.517 119.800 0.168 0.000 2.496 97 Q HA 0.530 4.831 4.340 -0.064 0.000 0.286 97 Q C 0.271 176.337 176.000 0.110 0.000 1.103 97 Q CA -0.750 55.124 55.803 0.118 0.000 0.813 97 Q CB 2.289 31.070 28.738 0.072 0.000 1.444 97 Q HN 0.940 nan 8.270 nan 0.000 0.443 98 G N 1.356 110.208 108.800 0.086 0.000 2.273 98 G HA2 -0.267 3.655 3.960 -0.064 0.000 0.280 98 G HA3 -0.267 3.655 3.960 -0.064 0.000 0.280 98 G C -0.324 174.621 174.900 0.075 0.000 1.047 98 G CA 0.423 45.566 45.100 0.071 0.000 0.869 98 G HN 0.308 nan 8.290 nan 0.000 0.502 99 Q N -0.339 119.511 119.800 0.083 0.000 2.333 99 Q HA 0.760 5.061 4.340 -0.064 0.000 0.265 99 Q C 1.026 177.061 176.000 0.059 0.000 0.989 99 Q CA 0.019 55.869 55.803 0.078 0.000 0.842 99 Q CB 1.515 30.313 28.738 0.100 0.000 1.262 99 Q HN 0.116 nan 8.270 nan 0.000 0.451 100 S N 2.463 118.189 115.700 0.044 0.000 2.384 100 S HA 0.104 4.536 4.470 -0.064 0.000 0.217 100 S C 0.339 174.953 174.600 0.023 0.000 1.041 100 S CA 0.033 58.252 58.200 0.031 0.000 0.948 100 S CB 0.113 63.327 63.200 0.024 0.000 0.872 100 S HN 0.667 nan 8.310 nan 0.000 0.512 101 N N 2.107 120.817 118.700 0.018 0.000 2.411 101 N HA 0.141 4.843 4.740 -0.064 0.000 0.259 101 N C 0.301 175.816 175.510 0.009 0.000 1.103 101 N CA 0.253 53.306 53.050 0.006 0.000 0.954 101 N CB 0.668 39.156 38.487 0.002 0.000 1.085 101 N HN 0.156 nan 8.380 nan 0.000 0.485 102 K N 3.047 123.446 120.400 -0.002 0.000 2.361 102 K HA 0.106 4.387 4.320 -0.064 0.000 0.196 102 K C 1.419 178.024 176.600 0.008 0.000 1.039 102 K CA 0.239 56.531 56.287 0.009 0.000 1.001 102 K CB 0.291 32.796 32.500 0.009 0.000 0.795 102 K HN 0.500 nan 8.250 nan 0.000 0.495 103 L N 0.913 122.130 121.223 -0.010 0.000 2.083 103 L HA -0.175 4.126 4.340 -0.064 0.000 0.209 103 L C 2.134 179.053 176.870 0.083 0.000 1.083 103 L CA 1.234 56.100 54.840 0.044 0.000 0.752 103 L CB -0.290 41.768 42.059 -0.001 0.000 0.899 103 L HN 0.143 nan 8.230 nan 0.000 0.433 104 I N -0.614 119.966 120.570 0.017 0.000 2.202 104 I HA -0.241 3.890 4.170 -0.064 0.000 0.242 104 I C 2.755 178.822 176.117 -0.083 0.000 1.091 104 I CA 1.153 62.444 61.300 -0.016 0.000 1.368 104 I CB -0.569 37.427 38.000 -0.008 0.000 1.058 104 I HN 0.157 nan 8.210 nan 0.000 0.410 105 A N 0.800 123.534 122.820 -0.143 0.000 1.930 105 A HA -0.231 4.050 4.320 -0.064 0.000 0.217 105 A C 2.298 179.629 177.584 -0.423 0.000 1.175 105 A CA 1.342 53.098 52.037 -0.468 0.000 0.627 105 A CB -1.015 17.680 19.000 -0.508 0.000 0.815 105 A HN 0.494 nan 8.150 nan 0.000 0.443 106 F N 1.273 121.064 119.950 -0.265 0.000 2.069 106 F HA -0.205 4.257 4.527 -0.108 0.000 0.298 106 F C 2.476 178.195 175.800 -0.135 0.000 1.113 106 F CA 2.138 60.043 58.000 -0.158 0.000 1.214 106 F CB -0.217 38.728 39.000 -0.091 0.000 0.978 106 F HN 0.199 nan 8.300 nan 0.000 0.474 107 S N -0.285 115.217 115.700 -0.330 0.000 2.383 107 S HA -0.216 4.215 4.470 -0.064 0.000 0.227 107 S C 1.521 175.954 174.600 -0.279 0.000 1.026 107 S CA 1.453 59.421 58.200 -0.387 0.000 0.981 107 S CB -0.506 62.601 63.200 -0.155 0.000 0.818 107 S HN 0.539 nan 8.310 nan 0.000 0.472 108 D N 1.288 121.566 120.400 -0.204 0.000 2.117 108 D HA -0.004 4.598 4.640 -0.064 0.000 0.198 108 D C 1.851 178.102 176.300 -0.082 0.000 0.982 108 D CA 0.610 54.544 54.000 -0.109 0.000 0.828 108 D CB -0.231 40.540 40.800 -0.049 0.000 0.967 108 D HN 0.211 nan 8.370 nan 0.000 0.464 109 L N 0.133 121.255 121.223 -0.168 0.000 2.017 109 L HA -0.151 4.151 4.340 -0.064 0.000 0.208 109 L C 2.271 179.060 176.870 -0.136 0.000 1.073 109 L CA 0.976 55.777 54.840 -0.065 0.000 0.745 109 L CB -0.220 41.788 42.059 -0.085 0.000 0.894 109 L HN 0.212 nan 8.230 nan 0.000 0.432 110 L N -0.267 120.790 121.223 -0.276 0.000 2.093 110 L HA -0.185 4.117 4.340 -0.064 0.000 0.208 110 L C 2.998 179.765 176.870 -0.171 0.000 1.085 110 L CA 1.575 56.254 54.840 -0.269 0.000 0.755 110 L CB -1.219 40.571 42.059 -0.448 0.000 0.904 110 L HN 0.359 nan 8.230 nan 0.000 0.435 111 E N 0.986 121.094 120.200 -0.152 0.000 2.107 111 E HA -0.204 4.108 4.350 -0.064 0.000 0.191 111 E C 2.127 178.694 176.600 -0.055 0.000 0.982 111 E CA 1.141 57.485 56.400 -0.093 0.000 0.809 111 E CB -0.362 29.290 29.700 -0.080 0.000 0.756 111 E HN 0.478 nan 8.360 nan 0.000 0.459 112 K N -0.780 119.598 120.400 -0.038 0.000 2.288 112 K HA 0.190 4.471 4.320 -0.064 0.000 0.201 112 K C 1.845 178.433 176.600 -0.020 0.000 1.048 112 K CA 0.813 57.097 56.287 -0.005 0.000 0.956 112 K CB 0.100 32.626 32.500 0.044 0.000 0.746 112 K HN 0.311 nan 8.250 nan 0.000 0.461 113 L N 0.065 121.254 121.223 -0.056 0.000 2.640 113 L HA 0.247 4.549 4.340 -0.064 0.000 0.230 113 L C 0.249 177.086 176.870 -0.054 0.000 1.123 113 L CA -0.307 54.493 54.840 -0.068 0.000 0.900 113 L CB 0.210 42.194 42.059 -0.126 0.000 1.146 113 L HN 0.023 nan 8.230 nan 0.000 0.484 114 A N 1.649 124.437 122.820 -0.054 0.000 2.362 114 A HA -0.239 4.043 4.320 -0.064 0.000 0.290 114 A C -0.158 177.397 177.584 -0.049 0.000 1.441 114 A CA 0.836 52.844 52.037 -0.048 0.000 0.743 114 A CB -1.901 17.080 19.000 -0.031 0.000 1.125 114 A HN 0.470 nan 8.150 nan 0.000 0.378 115 I N -0.117 120.413 120.570 -0.065 0.000 2.499 115 I HA 0.688 4.819 4.170 -0.064 0.000 0.288 115 I C 0.416 176.497 176.117 -0.060 0.000 1.048 115 I CA -0.305 60.962 61.300 -0.055 0.000 1.062 115 I CB 1.731 39.699 38.000 -0.054 0.000 1.238 115 I HN 0.907 nan 8.210 nan 0.000 0.426 116 A N 8.040 130.839 122.820 -0.035 0.000 2.462 116 A HA 0.405 4.686 4.320 -0.064 0.000 0.243 116 A C -1.940 175.643 177.584 -0.002 0.000 1.076 116 A CA -0.958 51.064 52.037 -0.025 0.000 0.773 116 A CB -0.248 18.746 19.000 -0.010 0.000 1.010 116 A HN 0.686 nan 8.150 nan 0.000 0.493 117 P HA -0.213 nan 4.420 nan 0.000 0.217 117 P C 1.220 178.574 177.300 0.089 0.000 1.148 117 P CA 1.647 64.807 63.100 0.099 0.000 0.828 117 P CB 0.125 31.902 31.700 0.128 0.000 0.783 118 E N -0.991 119.239 120.200 0.049 0.000 2.418 118 E HA -0.111 4.200 4.350 -0.064 0.000 0.197 118 E C 0.513 177.136 176.600 0.039 0.000 1.026 118 E CA 0.886 57.311 56.400 0.041 0.000 0.862 118 E CB -0.874 28.841 29.700 0.026 0.000 0.799 118 E HN 0.279 nan 8.360 nan 0.000 0.518 119 N N 0.894 119.616 118.700 0.037 0.000 2.251 119 N HA 0.125 4.827 4.740 -0.064 0.000 0.217 119 N C -0.615 174.921 175.510 0.043 0.000 1.124 119 N CA 0.039 53.107 53.050 0.030 0.000 0.843 119 N CB 1.353 39.848 38.487 0.014 0.000 1.024 119 N HN -0.024 nan 8.380 nan 0.000 0.501 120 V N 0.508 120.466 119.914 0.073 0.000 2.604 120 V HA 0.749 4.831 4.120 -0.064 0.000 0.305 120 V C -0.297 175.866 176.094 0.114 0.000 1.043 120 V CA -1.198 61.165 62.300 0.105 0.000 0.888 120 V CB 1.827 33.756 31.823 0.177 0.000 0.995 120 V HN 0.118 nan 8.190 nan 0.000 0.429 121 A N 3.903 126.788 122.820 0.108 0.000 2.342 121 A HA 0.811 5.093 4.320 -0.064 0.000 0.323 121 A C -1.542 176.131 177.584 0.149 0.000 1.125 121 A CA -0.505 51.601 52.037 0.115 0.000 0.785 121 A CB 0.972 20.017 19.000 0.076 0.000 1.221 121 A HN 0.868 nan 8.150 nan 0.000 0.463 122 Y N 1.988 122.312 120.300 0.040 0.000 2.376 122 Y HA 0.554 5.054 4.550 -0.084 0.000 0.340 122 Y C -0.920 175.009 175.900 0.049 0.000 0.965 122 Y CA -0.623 57.495 58.100 0.029 0.000 1.078 122 Y CB 2.009 40.451 38.460 -0.030 0.000 1.193 122 Y HN 0.455 nan 8.280 nan 0.000 0.452 123 V N 6.258 126.132 119.914 -0.066 0.000 2.350 123 V HA 0.706 4.787 4.120 -0.064 0.000 0.285 123 V C 0.199 176.334 176.094 0.069 0.000 1.014 123 V CA -0.244 62.092 62.300 0.060 0.000 0.831 123 V CB 0.782 32.611 31.823 0.011 0.000 1.000 123 V HN 0.951 nan 8.190 nan 0.000 0.433 124 G N 2.493 111.462 108.800 0.282 0.000 2.788 124 G HA2 0.658 4.579 3.960 -0.064 0.000 0.293 124 G HA3 0.658 4.579 3.960 -0.064 0.000 0.293 124 G C -0.158 174.842 174.900 0.167 0.000 1.305 124 G CA 0.100 45.380 45.100 0.300 0.000 1.005 124 G HN 0.613 nan 8.290 nan 0.000 0.496 125 D N -1.846 118.639 120.400 0.141 0.000 2.490 125 D HA 0.130 4.732 4.640 -0.064 0.000 0.246 125 D C -0.659 175.703 176.300 0.103 0.000 1.196 125 D CA 0.088 54.148 54.000 0.099 0.000 0.812 125 D CB 1.038 41.882 40.800 0.074 0.000 1.191 125 D HN 0.219 nan 8.370 nan 0.000 0.531 126 D N -0.155 120.303 120.400 0.096 0.000 2.579 126 D HA 0.331 4.933 4.640 -0.064 0.000 0.257 126 D C 1.311 177.621 176.300 0.016 0.000 1.176 126 D CA -0.666 53.363 54.000 0.050 0.000 0.914 126 D CB 2.035 42.849 40.800 0.024 0.000 1.431 126 D HN -0.165 nan 8.370 nan 0.000 0.454 127 L N 1.126 122.299 121.223 -0.083 0.000 2.265 127 L HA -0.070 4.231 4.340 -0.064 0.000 0.215 127 L C 2.215 179.093 176.870 0.013 0.000 1.117 127 L CA 0.516 55.324 54.840 -0.053 0.000 0.782 127 L CB -0.226 41.742 42.059 -0.152 0.000 0.914 127 L HN 0.446 nan 8.230 nan 0.000 0.441 128 I N -0.050 120.517 120.570 -0.005 0.000 2.700 128 I HA -0.262 3.870 4.170 -0.064 0.000 0.261 128 I C 1.783 177.898 176.117 -0.002 0.000 1.219 128 I CA 1.494 62.796 61.300 0.003 0.000 1.463 128 I CB -0.267 37.738 38.000 0.008 0.000 1.092 128 I HN 0.220 nan 8.210 nan 0.000 0.452 129 D N -0.714 119.697 120.400 0.019 0.000 2.305 129 D HA -0.174 4.427 4.640 -0.064 0.000 0.206 129 D C 1.752 177.952 176.300 -0.168 0.000 0.974 129 D CA 0.494 54.452 54.000 -0.070 0.000 0.871 129 D CB -0.340 40.508 40.800 0.080 0.000 0.947 129 D HN 0.584 nan 8.370 nan 0.000 0.516 130 W N 2.283 123.458 121.300 -0.208 0.000 2.355 130 W HA -0.108 4.518 4.660 -0.057 0.000 0.309 130 W C -1.226 175.153 176.519 -0.232 0.000 1.206 130 W CA 0.823 58.048 57.345 -0.200 0.000 1.284 130 W CB -0.883 28.502 29.460 -0.124 0.000 1.145 130 W HN -0.008 nan 8.180 nan 0.000 0.502 131 P HA -0.192 nan 4.420 nan 0.000 0.218 131 P C 1.649 178.582 177.300 -0.611 0.000 1.146 131 P CA 1.738 64.531 63.100 -0.511 0.000 0.813 131 P CB -0.172 31.373 31.700 -0.258 0.000 0.778 132 V N -1.456 118.056 119.914 -0.670 0.000 2.379 132 V HA -0.119 3.962 4.120 -0.064 0.000 0.243 132 V C 2.319 177.848 176.094 -0.942 0.000 1.035 132 V CA 1.454 63.197 62.300 -0.928 0.000 1.035 132 V CB -1.036 30.168 31.823 -1.031 0.000 0.673 132 V HN 0.057 nan 8.190 nan 0.000 0.457 133 M N -0.171 118.919 119.600 -0.850 0.000 2.267 133 M HA -0.231 4.210 4.480 -0.064 0.000 0.263 133 M C 2.126 178.023 176.300 -0.672 0.000 1.063 133 M CA 1.674 56.633 55.300 -0.569 0.000 1.090 133 M CB -0.399 32.105 32.600 -0.160 0.000 1.392 133 M HN 0.391 nan 8.290 nan 0.000 0.422 134 E N 0.508 120.010 120.200 -1.163 0.000 2.268 134 E HA -0.164 4.147 4.350 -0.064 0.000 0.195 134 E C 1.540 177.840 176.600 -0.501 0.000 0.995 134 E CA 0.940 56.682 56.400 -1.096 0.000 0.836 134 E CB 0.261 29.204 29.700 -1.262 0.000 0.763 134 E HN 0.489 nan 8.360 nan 0.000 0.491 135 K N 0.063 120.197 120.400 -0.443 0.000 2.308 135 K HA 0.058 4.339 4.320 -0.064 0.000 0.197 135 K C 0.883 177.431 176.600 -0.087 0.000 1.049 135 K CA 0.286 56.443 56.287 -0.217 0.000 0.991 135 K CB 0.834 33.241 32.500 -0.154 0.000 0.836 135 K HN 0.004 nan 8.250 nan 0.000 0.500 136 V N -1.481 118.352 119.914 -0.134 0.000 3.319 136 V HA 0.248 4.330 4.120 -0.064 0.000 0.303 136 V C 1.417 177.527 176.094 0.026 0.000 1.094 136 V CA 0.012 62.318 62.300 0.010 0.000 1.106 136 V CB 0.759 32.595 31.823 0.022 0.000 1.099 136 V HN 0.207 nan 8.190 nan 0.000 0.476 137 G N 0.474 109.310 108.800 0.060 0.000 2.394 137 G HA2 0.024 3.946 3.960 -0.064 0.000 0.214 137 G HA3 0.024 3.946 3.960 -0.064 0.000 0.214 137 G C 0.372 175.305 174.900 0.056 0.000 1.176 137 G CA 0.963 46.093 45.100 0.050 0.000 0.786 137 G HN 0.736 nan 8.290 nan 0.000 0.533 138 L N 2.026 123.292 121.223 0.071 0.000 2.388 138 L HA 0.526 4.827 4.340 -0.064 0.000 0.267 138 L C -0.061 176.882 176.870 0.121 0.000 0.995 138 L CA -0.762 54.130 54.840 0.087 0.000 0.864 138 L CB 1.748 43.848 42.059 0.068 0.000 1.216 138 L HN 0.090 nan 8.230 nan 0.000 0.430 139 S N 3.749 119.531 115.700 0.137 0.000 2.513 139 S HA 0.797 5.229 4.470 -0.064 0.000 0.276 139 S C -0.363 174.360 174.600 0.205 0.000 1.254 139 S CA -0.691 57.615 58.200 0.177 0.000 1.053 139 S CB 1.466 64.783 63.200 0.195 0.000 0.958 139 S HN 0.354 nan 8.310 nan 0.000 0.491 140 V N 2.068 122.114 119.914 0.219 0.000 2.531 140 V HA 0.777 4.858 4.120 -0.064 0.000 0.301 140 V C 0.085 176.274 176.094 0.159 0.000 1.034 140 V CA -0.776 61.642 62.300 0.198 0.000 0.865 140 V CB 1.319 33.267 31.823 0.209 0.000 0.995 140 V HN 1.170 nan 8.190 nan 0.000 0.424 141 A N 4.302 127.174 122.820 0.087 0.000 2.318 141 A HA 0.847 5.129 4.320 -0.064 0.000 0.324 141 A C -0.074 177.505 177.584 -0.007 0.000 1.170 141 A CA -0.601 51.468 52.037 0.053 0.000 0.810 141 A CB 1.453 20.468 19.000 0.026 0.000 1.198 141 A HN 1.377 nan 8.150 nan 0.000 0.484 142 V N 0.553 120.472 119.914 0.008 0.000 3.096 142 V HA 0.439 4.520 4.120 -0.064 0.000 0.306 142 V C 1.485 177.550 176.094 -0.048 0.000 1.088 142 V CA 0.345 62.632 62.300 -0.022 0.000 1.129 142 V CB 0.070 31.895 31.823 0.003 0.000 1.014 142 V HN 1.442 nan 8.190 nan 0.000 0.486 143 A N 2.266 125.047 122.820 -0.065 0.000 1.948 143 A HA -0.165 4.116 4.320 -0.064 0.000 0.220 143 A C 1.444 178.997 177.584 -0.051 0.000 1.177 143 A CA 1.916 53.911 52.037 -0.070 0.000 0.636 143 A CB -0.810 18.153 19.000 -0.061 0.000 0.815 143 A HN 1.197 nan 8.150 nan 0.000 0.449 144 D N -0.846 119.534 120.400 -0.034 0.000 2.615 144 D HA 0.512 5.114 4.640 -0.064 0.000 0.236 144 D C 0.369 176.658 176.300 -0.018 0.000 1.233 144 D CA 0.266 54.248 54.000 -0.031 0.000 0.829 144 D CB -0.649 40.137 40.800 -0.024 0.000 1.024 144 D HN 0.383 nan 8.370 nan 0.000 0.490 145 A N 0.376 123.190 122.820 -0.010 0.000 2.346 145 A HA 0.103 4.384 4.320 -0.064 0.000 0.255 145 A C 0.426 178.025 177.584 0.024 0.000 1.113 145 A CA -0.362 51.689 52.037 0.024 0.000 0.798 145 A CB -0.044 18.975 19.000 0.032 0.000 1.073 145 A HN 0.509 nan 8.150 nan 0.000 0.502 146 H N 0.708 119.765 119.070 -0.022 0.000 3.034 146 H HA 0.023 4.542 4.556 -0.062 0.000 0.324 146 H C -1.551 173.747 175.328 -0.050 0.000 1.015 146 H CA -0.795 55.234 56.048 -0.031 0.000 1.429 146 H CB 0.762 30.509 29.762 -0.025 0.000 1.429 146 H HN 0.227 nan 8.280 nan 0.000 0.585 147 P HA -0.186 nan 4.420 nan 0.000 0.217 147 P C 1.601 178.873 177.300 -0.047 0.000 1.148 147 P CA 1.224 64.222 63.100 -0.171 0.000 0.834 147 P CB 0.176 31.728 31.700 -0.247 0.000 0.783 148 L N -2.411 118.887 121.223 0.124 0.000 2.418 148 L HA -0.018 4.284 4.340 -0.064 0.000 0.218 148 L C 2.136 178.965 176.870 -0.068 0.000 1.125 148 L CA 0.282 55.156 54.840 0.057 0.000 0.835 148 L CB -0.391 41.737 42.059 0.115 0.000 0.953 148 L HN 0.002 nan 8.230 nan 0.000 0.454 149 L N -0.234 120.978 121.223 -0.018 0.000 2.162 149 L HA -0.038 4.264 4.340 -0.064 0.000 0.205 149 L C 2.215 178.997 176.870 -0.148 0.000 1.086 149 L CA 1.364 56.136 54.840 -0.112 0.000 0.778 149 L CB -0.079 41.981 42.059 0.002 0.000 0.928 149 L HN 0.046 nan 8.230 nan 0.000 0.446 150 I N 0.558 121.073 120.570 -0.090 0.000 2.113 150 I HA -0.264 3.867 4.170 -0.064 0.000 0.242 150 I C -0.459 175.586 176.117 -0.121 0.000 1.064 150 I CA 1.584 62.829 61.300 -0.091 0.000 1.320 150 I CB -1.446 36.506 38.000 -0.079 0.000 1.028 150 I HN 0.293 nan 8.210 nan 0.000 0.406 151 P HA -0.056 nan 4.420 nan 0.000 0.234 151 P C 1.120 178.308 177.300 -0.187 0.000 1.167 151 P CA 1.083 64.100 63.100 -0.140 0.000 0.763 151 P CB -0.028 31.594 31.700 -0.131 0.000 0.835 152 R N -0.699 119.612 120.500 -0.315 0.000 2.223 152 R HA 0.296 4.598 4.340 -0.064 0.000 0.198 152 R C 1.012 177.205 176.300 -0.178 0.000 0.984 152 R CA 0.038 55.835 56.100 -0.505 0.000 1.018 152 R CB -0.099 29.365 30.300 -1.393 0.000 0.945 152 R HN 0.102 nan 8.270 nan 0.000 0.479 153 A N 1.306 124.092 122.820 -0.057 0.000 2.351 153 A HA 0.081 4.362 4.320 -0.064 0.000 0.257 153 A C 0.208 177.857 177.584 0.108 0.000 1.087 153 A CA -0.480 51.622 52.037 0.107 0.000 0.798 153 A CB 0.445 19.499 19.000 0.090 0.000 1.033 153 A HN 0.038 nan 8.150 nan 0.000 0.488 154 D N -0.827 119.668 120.400 0.158 0.000 2.117 154 D HA -0.050 4.551 4.640 -0.064 0.000 0.198 154 D C -0.267 176.155 176.300 0.205 0.000 0.982 154 D CA 1.990 56.083 54.000 0.155 0.000 0.828 154 D CB -0.007 40.883 40.800 0.149 0.000 0.967 154 D HN 0.522 nan 8.370 nan 0.000 0.464 155 Y N 0.252 120.581 120.300 0.047 0.000 2.442 155 Y HA 0.387 4.897 4.550 -0.066 0.000 0.344 155 Y C -1.216 174.698 175.900 0.024 0.000 0.976 155 Y CA -1.077 57.042 58.100 0.031 0.000 1.040 155 Y CB 1.687 40.163 38.460 0.028 0.000 1.228 155 Y HN -0.399 nan 8.280 nan 0.000 0.451 156 V N 5.433 125.002 119.914 -0.576 0.000 2.384 156 V HA 0.317 4.398 4.120 -0.064 0.000 0.287 156 V C 0.013 175.601 176.094 -0.842 0.000 1.020 156 V CA -0.744 61.261 62.300 -0.491 0.000 0.850 156 V CB 1.399 33.061 31.823 -0.268 0.000 0.987 156 V HN 0.903 nan 8.190 nan 0.000 0.436 157 T N 2.531 116.764 114.554 -0.534 0.000 2.903 157 T HA 0.170 4.482 4.350 -0.064 0.000 0.314 157 T C 1.026 175.574 174.700 -0.253 0.000 1.078 157 T CA -0.150 61.724 62.100 -0.377 0.000 1.114 157 T CB 0.959 69.742 68.868 -0.140 0.000 0.987 157 T HN 0.520 nan 8.240 nan 0.000 0.548 158 R N 0.545 120.952 120.500 -0.155 0.000 2.119 158 R HA 0.271 4.572 4.340 -0.064 0.000 0.222 158 R C 0.582 176.864 176.300 -0.029 0.000 1.088 158 R CA 0.580 56.649 56.100 -0.052 0.000 0.984 158 R CB -0.140 30.196 30.300 0.061 0.000 0.884 158 R HN 0.620 nan 8.270 nan 0.000 0.447 159 I N 0.879 121.418 120.570 -0.051 0.000 2.396 159 I HA 0.298 4.429 4.170 -0.064 0.000 0.292 159 I C 0.590 176.692 176.117 -0.025 0.000 0.999 159 I CA -1.376 59.915 61.300 -0.016 0.000 1.310 159 I CB 0.830 38.826 38.000 -0.007 0.000 1.404 159 I HN 0.051 nan 8.210 nan 0.000 0.496 160 A N 4.416 127.232 122.820 -0.006 0.000 2.346 160 A HA 0.529 4.810 4.320 -0.064 0.000 0.252 160 A C 0.819 178.406 177.584 0.004 0.000 1.089 160 A CA -0.042 51.991 52.037 -0.006 0.000 0.797 160 A CB -0.116 18.883 19.000 -0.001 0.000 1.047 160 A HN 0.914 nan 8.150 nan 0.000 0.494 161 G N -0.986 107.818 108.800 0.006 0.000 2.353 161 G HA2 0.499 4.421 3.960 -0.064 0.000 0.239 161 G HA3 0.499 4.421 3.960 -0.064 0.000 0.239 161 G C 1.206 176.118 174.900 0.021 0.000 1.295 161 G CA 0.506 45.616 45.100 0.017 0.000 0.884 161 G HN 2.317 nan 8.290 nan 0.000 0.537 162 G N 1.982 110.802 108.800 0.034 0.000 2.184 162 G HA2 -0.264 3.658 3.960 -0.064 0.000 0.264 162 G HA3 -0.264 3.658 3.960 -0.064 0.000 0.264 162 G C 1.230 176.157 174.900 0.046 0.000 0.975 162 G CA 0.573 45.696 45.100 0.039 0.000 0.642 162 G HN 0.717 nan 8.290 nan 0.000 0.536 163 R N -0.355 120.170 120.500 0.043 0.000 2.476 163 R HA 0.428 4.730 4.340 -0.064 0.000 0.276 163 R C 1.572 177.907 176.300 0.058 0.000 0.941 163 R CA 0.918 57.046 56.100 0.046 0.000 1.088 163 R CB 0.656 30.978 30.300 0.036 0.000 1.216 163 R HN 1.358 nan 8.270 nan 0.000 0.533 164 G N 0.128 108.962 108.800 0.057 0.000 2.155 164 G HA2 -0.174 3.748 3.960 -0.064 0.000 0.130 164 G HA3 -0.174 3.748 3.960 -0.064 0.000 0.130 164 G C 0.830 175.740 174.900 0.017 0.000 1.027 164 G CA 0.111 45.250 45.100 0.064 0.000 0.705 164 G HN 0.280 nan 8.290 nan 0.000 0.496 165 A N -0.192 122.631 122.820 0.006 0.000 1.902 165 A HA 0.274 4.555 4.320 -0.064 0.000 0.217 165 A C 2.518 180.095 177.584 -0.012 0.000 1.181 165 A CA 2.543 54.565 52.037 -0.025 0.000 0.623 165 A CB -0.365 18.632 19.000 -0.005 0.000 0.818 165 A HN 1.031 nan 8.150 nan 0.000 0.443 166 V N 0.063 119.991 119.914 0.024 0.000 2.307 166 V HA -0.218 3.864 4.120 -0.064 0.000 0.245 166 V C 2.656 178.774 176.094 0.039 0.000 1.045 166 V CA 2.275 64.596 62.300 0.035 0.000 1.024 166 V CB -0.798 31.056 31.823 0.053 0.000 0.651 166 V HN 0.658 nan 8.190 nan 0.000 0.449 167 R N 0.948 121.483 120.500 0.059 0.000 2.103 167 R HA -0.230 4.071 4.340 -0.064 0.000 0.242 167 R C 2.221 178.562 176.300 0.069 0.000 1.142 167 R CA 2.352 58.511 56.100 0.098 0.000 0.960 167 R CB -0.722 29.663 30.300 0.140 0.000 0.858 167 R HN 0.666 nan 8.270 nan 0.000 0.439 168 E N -0.629 119.521 120.200 -0.084 0.000 2.058 168 E HA -0.158 4.154 4.350 -0.064 0.000 0.194 168 E C 1.736 178.265 176.600 -0.119 0.000 0.997 168 E CA 1.777 57.952 56.400 -0.374 0.000 0.801 168 E CB 0.031 29.287 29.700 -0.741 0.000 0.746 168 E HN 0.248 nan 8.360 nan 0.000 0.450 169 V N 0.595 120.490 119.914 -0.032 0.000 2.343 169 V HA -0.322 3.759 4.120 -0.064 0.000 0.247 169 V C 2.598 178.700 176.094 0.012 0.000 1.051 169 V CA 1.642 63.948 62.300 0.010 0.000 1.036 169 V CB -0.558 31.292 31.823 0.044 0.000 0.654 169 V HN 0.536 nan 8.190 nan 0.000 0.451 170 C N 0.169 119.491 119.300 0.035 0.000 2.413 170 C HA -0.175 4.247 4.460 -0.064 0.000 0.276 170 C C 2.571 177.601 174.990 0.066 0.000 1.236 170 C CA 1.023 60.071 59.018 0.050 0.000 1.735 170 C CB -1.094 26.687 27.740 0.067 0.000 2.031 170 C HN 0.592 nan 8.230 nan 0.000 0.474 171 D N 0.501 120.964 120.400 0.107 0.000 2.123 171 D HA -0.122 4.480 4.640 -0.064 0.000 0.196 171 D C 1.893 178.249 176.300 0.093 0.000 0.992 171 D CA 0.978 55.065 54.000 0.146 0.000 0.833 171 D CB -0.551 40.424 40.800 0.291 0.000 0.954 171 D HN 0.379 nan 8.370 nan 0.000 0.455 172 L N 0.537 121.787 121.223 0.044 0.000 2.027 172 L HA -0.093 4.208 4.340 -0.064 0.000 0.206 172 L C 2.180 179.033 176.870 -0.029 0.000 1.074 172 L CA 1.372 56.195 54.840 -0.029 0.000 0.745 172 L CB -0.553 41.407 42.059 -0.164 0.000 0.898 172 L HN 0.008 nan 8.230 nan 0.000 0.433 173 L N -1.142 120.071 121.223 -0.017 0.000 2.012 173 L HA -0.257 4.045 4.340 -0.064 0.000 0.210 173 L C 2.560 179.434 176.870 0.006 0.000 1.073 173 L CA 1.536 56.372 54.840 -0.007 0.000 0.748 173 L CB -0.711 41.350 42.059 0.004 0.000 0.891 173 L HN 0.329 nan 8.230 nan 0.000 0.431 174 L N -0.785 120.450 121.223 0.020 0.000 2.027 174 L HA -0.230 4.072 4.340 -0.064 0.000 0.206 174 L C 2.576 179.459 176.870 0.022 0.000 1.074 174 L CA 0.769 55.624 54.840 0.024 0.000 0.745 174 L CB -0.554 41.528 42.059 0.039 0.000 0.898 174 L HN 0.212 nan 8.230 nan 0.000 0.433 175 L N 0.438 121.677 121.223 0.027 0.000 2.013 175 L HA -0.207 4.095 4.340 -0.064 0.000 0.212 175 L C 2.627 179.502 176.870 0.009 0.000 1.073 175 L CA 2.096 56.949 54.840 0.022 0.000 0.753 175 L CB -0.738 41.338 42.059 0.028 0.000 0.890 175 L HN 0.172 nan 8.230 nan 0.000 0.432 176 A N -1.229 121.591 122.820 -0.000 0.000 1.940 176 A HA -0.243 4.039 4.320 -0.064 0.000 0.219 176 A C 2.097 179.681 177.584 0.000 0.000 1.176 176 A CA 1.902 53.936 52.037 -0.006 0.000 0.631 176 A CB -0.535 18.455 19.000 -0.017 0.000 0.814 176 A HN 0.713 nan 8.150 nan 0.000 0.446 177 Q N -1.461 118.341 119.800 0.003 0.000 2.246 177 Q HA 0.320 4.622 4.340 -0.064 0.000 0.202 177 Q C 0.780 176.784 176.000 0.007 0.000 0.883 177 Q CA 0.198 56.004 55.803 0.005 0.000 0.952 177 Q CB 0.238 28.979 28.738 0.005 0.000 1.078 177 Q HN 0.816 nan 8.270 nan 0.000 0.493 178 G N 1.891 110.696 108.800 0.008 0.000 2.273 178 G HA2 -0.319 3.602 3.960 -0.064 0.000 0.280 178 G HA3 -0.319 3.602 3.960 -0.064 0.000 0.280 178 G C 0.434 175.341 174.900 0.011 0.000 1.047 178 G CA 0.723 45.828 45.100 0.010 0.000 0.869 178 G HN 0.363 nan 8.290 nan 0.000 0.502 179 K N -1.288 119.121 120.400 0.014 0.000 2.440 179 K HA 0.338 4.619 4.320 -0.064 0.000 0.207 179 K C 2.139 178.753 176.600 0.023 0.000 1.112 179 K CA 0.035 56.331 56.287 0.015 0.000 1.036 179 K CB 0.329 32.836 32.500 0.011 0.000 0.935 179 K HN 0.237 nan 8.250 nan 0.000 0.564 180 L N 2.151 123.391 121.223 0.030 0.000 2.012 180 L HA -0.199 4.103 4.340 -0.064 0.000 0.210 180 L C 1.553 178.451 176.870 0.047 0.000 1.073 180 L CA 2.036 56.903 54.840 0.045 0.000 0.748 180 L CB -0.261 41.826 42.059 0.046 0.000 0.891 180 L HN 0.119 nan 8.230 nan 0.000 0.431 181 D N -0.359 120.062 120.400 0.034 0.000 2.104 181 D HA -0.165 4.437 4.640 -0.064 0.000 0.194 181 D C 1.793 178.114 176.300 0.035 0.000 0.994 181 D CA 1.381 55.400 54.000 0.032 0.000 0.830 181 D CB 0.038 40.851 40.800 0.021 0.000 0.959 181 D HN 0.453 nan 8.370 nan 0.000 0.452 182 E N 0.029 120.246 120.200 0.027 0.000 2.474 182 E HA 0.212 4.523 4.350 -0.064 0.000 0.195 182 E C 0.243 176.854 176.600 0.018 0.000 1.039 182 E CA -0.145 56.268 56.400 0.021 0.000 0.881 182 E CB 0.281 29.989 29.700 0.013 0.000 0.970 182 E HN 0.095 nan 8.360 nan 0.000 0.486 183 A N 1.962 124.796 122.820 0.024 0.000 2.488 183 A HA 0.149 4.431 4.320 -0.064 0.000 0.249 183 A C 0.285 177.862 177.584 -0.011 0.000 1.083 183 A CA 0.154 52.194 52.037 0.005 0.000 0.768 183 A CB 0.330 19.341 19.000 0.017 0.000 1.017 183 A HN -0.174 nan 8.150 nan 0.000 0.496 184 K N 1.832 122.191 120.400 -0.067 0.000 2.274 184 K HA 0.602 4.884 4.320 -0.064 0.000 0.262 184 K C 0.077 176.516 176.600 -0.267 0.000 0.961 184 K CA -0.062 56.161 56.287 -0.107 0.000 0.833 184 K CB 1.992 34.456 32.500 -0.059 0.000 1.102 184 K HN 0.880 nan 8.250 nan 0.000 0.436 185 G N 1.534 110.019 108.800 -0.524 0.000 2.733 185 G HA2 0.550 4.472 3.960 -0.064 0.000 0.288 185 G HA3 0.550 4.472 3.960 -0.064 0.000 0.288 185 G C -1.413 173.175 174.900 -0.519 0.000 1.373 185 G CA -0.485 44.116 45.100 -0.831 0.000 0.895 185 G HN 0.334 nan 8.290 nan 0.000 0.479 186 Q N -0.250 119.378 119.800 -0.288 0.000 2.330 186 Q HA 0.515 4.816 4.340 -0.064 0.000 0.269 186 Q C -0.181 175.923 176.000 0.174 0.000 1.022 186 Q CA -0.490 55.323 55.803 0.017 0.000 0.796 186 Q CB 2.134 30.865 28.738 -0.010 0.000 1.271 186 Q HN 0.459 nan 8.270 nan 0.000 0.450 187 S N 4.038 119.912 115.700 0.291 0.000 3.829 187 S HA 0.338 4.769 4.470 -0.064 0.000 0.250 187 S C -0.133 174.535 174.600 0.114 0.000 1.263 187 S CA -0.214 58.119 58.200 0.223 0.000 0.955 187 S CB -1.091 62.196 63.200 0.146 0.000 1.611 187 S HN 0.521 nan 8.310 nan 0.000 0.483 188 I N 0.000 120.625 120.570 0.091 0.000 2.984 188 I HA 0.000 4.132 4.170 -0.064 0.000 0.288 188 I CA 0.000 61.329 61.300 0.049 0.000 1.566 188 I CB 0.000 38.013 38.000 0.022 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494