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 3ktg_1_D DATA FIRST_RESID 3 DATA SEQUENCE IPTVIXXXXX XXXAYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL EHHHHH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.098 176.117 -0.032 0.000 1.063 3 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 3 I CB 0.000 38.043 38.000 0.071 0.000 1.214 4 P HA 0.676 nan 4.420 nan 0.000 0.274 4 P C 0.207 177.483 177.300 -0.041 0.000 1.256 4 P CA 0.526 63.598 63.100 -0.048 0.000 0.795 4 P CB 1.110 32.776 31.700 -0.057 0.000 1.038 5 T N -2.682 111.863 114.554 -0.014 0.000 2.936 5 T HA 0.527 4.876 4.350 -0.001 0.000 0.282 5 T C -0.447 174.264 174.700 0.018 0.000 1.003 5 T CA -0.687 61.420 62.100 0.012 0.000 1.005 5 T CB 0.930 69.810 68.868 0.020 0.000 1.097 5 T HN 0.168 nan 8.240 nan 0.000 0.532 6 V N 1.476 121.428 119.914 0.063 0.000 2.501 6 V HA 0.601 4.720 4.120 -0.001 0.000 0.277 6 V C 0.915 177.062 176.094 0.089 0.000 1.004 6 V CA -0.670 61.673 62.300 0.073 0.000 0.862 6 V CB 0.195 32.069 31.823 0.085 0.000 1.035 6 V HN 1.184 nan 8.190 nan 0.000 0.448 17 Y N 0.481 120.777 120.300 -0.006 0.000 2.730 17 Y HA 0.738 5.288 4.550 -0.001 0.000 0.325 17 Y C 0.235 176.128 175.900 -0.011 0.000 1.132 17 Y CA -0.844 57.253 58.100 -0.004 0.000 1.206 17 Y CB 1.342 39.801 38.460 -0.002 0.000 1.390 17 Y HN 0.800 nan 8.280 nan 0.000 0.555 18 D N -0.498 120.038 120.400 0.226 0.000 2.350 18 D HA 0.208 4.847 4.640 -0.001 0.000 0.245 18 D C 0.748 177.030 176.300 -0.029 0.000 1.036 18 D CA -0.405 53.642 54.000 0.079 0.000 0.848 18 D CB 1.211 42.074 40.800 0.105 0.000 1.307 18 D HN 0.375 nan 8.370 nan 0.000 0.469 19 I N 3.300 123.783 120.570 -0.145 0.000 2.143 19 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 19 I C 0.969 176.901 176.117 -0.308 0.000 1.068 19 I CA 1.882 63.008 61.300 -0.290 0.000 1.326 19 I CB -0.359 37.350 38.000 -0.483 0.000 1.028 19 I HN 0.581 nan 8.210 nan 0.000 0.412 20 Y N -0.080 120.188 120.300 -0.053 0.000 2.314 20 Y HA -0.062 4.488 4.550 -0.001 0.000 0.293 20 Y C 2.716 178.559 175.900 -0.095 0.000 1.129 20 Y CA 1.207 59.271 58.100 -0.060 0.000 1.201 20 Y CB -1.055 37.386 38.460 -0.033 0.000 0.999 20 Y HN 0.116 nan 8.280 nan 0.000 0.541 21 S N -0.151 115.552 115.700 0.005 0.000 2.402 21 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 21 S C 2.010 176.346 174.600 -0.440 0.000 1.021 21 S CA 1.144 59.244 58.200 -0.166 0.000 0.974 21 S CB -0.197 62.931 63.200 -0.119 0.000 0.800 21 S HN 0.276 nan 8.310 nan 0.000 0.484 22 R N 1.558 121.830 120.500 -0.381 0.000 2.070 22 R HA 0.050 4.390 4.340 -0.001 0.000 0.233 22 R C 1.860 178.036 176.300 -0.207 0.000 1.137 22 R CA 1.310 57.192 56.100 -0.364 0.000 0.945 22 R CB -1.029 29.168 30.300 -0.171 0.000 0.845 22 R HN 0.258 nan 8.270 nan 0.000 0.430 23 L N 0.387 121.539 121.223 -0.118 0.000 2.141 23 L HA -0.045 4.295 4.340 -0.001 0.000 0.209 23 L C 2.110 178.970 176.870 -0.017 0.000 1.094 23 L CA 1.176 55.985 54.840 -0.052 0.000 0.763 23 L CB -0.911 41.141 42.059 -0.012 0.000 0.908 23 L HN 0.261 nan 8.230 nan 0.000 0.437 24 L N -0.010 121.204 121.223 -0.016 0.000 2.042 24 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 24 L C 2.524 179.417 176.870 0.039 0.000 1.076 24 L CA 1.796 56.661 54.840 0.042 0.000 0.749 24 L CB -0.681 41.411 42.059 0.055 0.000 0.893 24 L HN 0.257 nan 8.230 nan 0.000 0.432 25 K N -0.984 119.388 120.400 -0.047 0.000 2.286 25 K HA -0.192 4.128 4.320 -0.001 0.000 0.203 25 K C 0.604 177.209 176.600 0.008 0.000 1.045 25 K CA 1.613 57.892 56.287 -0.014 0.000 0.935 25 K CB -0.081 32.361 32.500 -0.095 0.000 0.737 25 K HN 0.422 nan 8.250 nan 0.000 0.460 26 D N 0.466 120.863 120.400 -0.005 0.000 2.427 26 D HA 0.087 4.726 4.640 -0.001 0.000 0.224 26 D C -0.581 175.727 176.300 0.014 0.000 1.157 26 D CA 0.025 54.024 54.000 -0.001 0.000 0.828 26 D CB 0.362 41.146 40.800 -0.027 0.000 0.974 26 D HN 0.157 nan 8.370 nan 0.000 0.498 27 R N 0.071 120.590 120.500 0.031 0.000 3.423 27 R HA -0.157 4.183 4.340 -0.001 0.000 0.271 27 R C -0.377 175.961 176.300 0.064 0.000 1.093 27 R CA 0.510 56.636 56.100 0.044 0.000 0.730 27 R CB -2.174 28.149 30.300 0.038 0.000 1.190 27 R HN 0.274 nan 8.270 nan 0.000 0.437 28 I N 1.432 122.049 120.570 0.079 0.000 2.410 28 I HA 0.401 4.570 4.170 -0.001 0.000 0.286 28 I C 0.357 176.559 176.117 0.141 0.000 1.009 28 I CA -0.762 60.614 61.300 0.126 0.000 1.111 28 I CB 1.567 39.648 38.000 0.135 0.000 1.262 28 I HN 0.035 nan 8.210 nan 0.000 0.443 29 I N 6.398 127.061 120.570 0.155 0.000 2.412 29 I HA 0.393 4.563 4.170 -0.001 0.000 0.296 29 I C -0.293 175.921 176.117 0.162 0.000 0.987 29 I CA -0.668 60.711 61.300 0.132 0.000 1.180 29 I CB 1.574 39.635 38.000 0.103 0.000 1.340 29 I HN 0.359 nan 8.210 nan 0.000 0.455 30 M N 7.551 127.213 119.600 0.103 0.000 2.036 30 M HA 0.323 4.803 4.480 -0.001 0.000 0.337 30 M C -0.647 175.654 176.300 0.003 0.000 1.012 30 M CA -0.304 55.048 55.300 0.086 0.000 0.962 30 M CB 1.212 33.850 32.600 0.064 0.000 1.423 30 M HN 0.466 nan 8.290 nan 0.000 0.405 31 L N 3.289 124.546 121.223 0.057 0.000 2.328 31 L HA 0.472 4.812 4.340 -0.001 0.000 0.280 31 L C 0.521 177.409 176.870 0.030 0.000 1.111 31 L CA 0.044 54.901 54.840 0.029 0.000 0.909 31 L CB 0.353 42.447 42.059 0.058 0.000 1.277 31 L HN 0.921 nan 8.230 nan 0.000 0.433 32 G N 1.918 110.709 108.800 -0.014 0.000 4.331 32 G HA2 0.292 4.251 3.960 -0.001 0.000 0.299 32 G HA3 0.292 4.251 3.960 -0.001 0.000 0.299 32 G C -0.198 174.700 174.900 -0.004 0.000 1.158 32 G CA 0.240 45.342 45.100 0.003 0.000 0.916 32 G HN 0.599 nan 8.290 nan 0.000 0.553 33 S N -1.352 114.347 115.700 -0.002 0.000 2.625 33 S HA 0.783 5.252 4.470 -0.001 0.000 0.271 33 S C -0.115 174.493 174.600 0.013 0.000 1.161 33 S CA -0.312 57.888 58.200 0.001 0.000 0.820 33 S CB 1.383 64.573 63.200 -0.017 0.000 1.137 33 S HN 1.057 nan 8.310 nan 0.000 0.470 34 A N 0.970 123.799 122.820 0.015 0.000 2.540 34 A HA 0.452 4.772 4.320 -0.001 0.000 0.239 34 A C 0.247 177.843 177.584 0.019 0.000 1.061 34 A CA -0.304 51.746 52.037 0.021 0.000 0.758 34 A CB -0.755 18.257 19.000 0.020 0.000 0.991 34 A HN 0.749 nan 8.150 nan 0.000 0.502 35 I N 3.155 123.741 120.570 0.026 0.000 2.421 35 I HA 0.185 4.355 4.170 -0.001 0.000 0.291 35 I C -0.160 175.970 176.117 0.021 0.000 1.089 35 I CA -0.013 61.303 61.300 0.028 0.000 1.354 35 I CB 0.075 38.100 38.000 0.041 0.000 1.413 35 I HN 0.843 nan 8.210 nan 0.000 0.513 36 D N 3.158 123.567 120.400 0.016 0.000 2.614 36 D HA 0.222 4.861 4.640 -0.001 0.000 0.264 36 D C 0.323 176.629 176.300 0.011 0.000 1.092 36 D CA -0.653 53.354 54.000 0.011 0.000 1.071 36 D CB 0.662 41.467 40.800 0.007 0.000 1.443 36 D HN 0.152 nan 8.370 nan 0.000 0.528 37 D N -0.683 119.721 120.400 0.008 0.000 2.158 37 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 37 D C 1.333 177.637 176.300 0.007 0.000 0.995 37 D CA 0.951 54.956 54.000 0.008 0.000 0.846 37 D CB -0.070 40.733 40.800 0.004 0.000 0.941 37 D HN 0.376 nan 8.370 nan 0.000 0.456 38 N N 0.219 118.921 118.700 0.005 0.000 2.039 38 N HA -0.123 4.616 4.740 -0.001 0.000 0.193 38 N C 1.988 177.499 175.510 0.002 0.000 1.044 38 N CA 1.071 54.122 53.050 0.002 0.000 0.847 38 N CB -0.115 38.371 38.487 -0.001 0.000 1.030 38 N HN 0.018 nan 8.380 nan 0.000 0.422 39 V N 2.043 121.958 119.914 0.001 0.000 2.252 39 V HA -0.263 3.857 4.120 -0.001 0.000 0.249 39 V C 2.576 178.677 176.094 0.012 0.000 1.056 39 V CA 2.022 64.322 62.300 0.000 0.000 1.022 39 V CB -1.149 30.675 31.823 0.002 0.000 0.641 39 V HN 0.365 nan 8.190 nan 0.000 0.445 40 A N 0.381 123.213 122.820 0.020 0.000 1.917 40 A HA -0.347 3.973 4.320 -0.001 0.000 0.219 40 A C 2.081 179.681 177.584 0.028 0.000 1.182 40 A CA 2.627 54.682 52.037 0.031 0.000 0.633 40 A CB -0.944 18.075 19.000 0.032 0.000 0.819 40 A HN 0.618 nan 8.150 nan 0.000 0.448 41 N N -0.582 118.129 118.700 0.019 0.000 2.188 41 N HA -0.113 4.627 4.740 -0.001 0.000 0.184 41 N C 1.943 177.464 175.510 0.019 0.000 1.018 41 N CA 1.660 54.721 53.050 0.018 0.000 0.858 41 N CB -0.229 38.265 38.487 0.011 0.000 0.989 41 N HN 0.385 nan 8.380 nan 0.000 0.426 42 S N -0.489 115.218 115.700 0.012 0.000 2.357 42 S HA 0.025 4.495 4.470 -0.001 0.000 0.221 42 S C 1.850 176.464 174.600 0.023 0.000 1.031 42 S CA 0.651 58.856 58.200 0.008 0.000 0.982 42 S CB -0.277 62.917 63.200 -0.010 0.000 0.853 42 S HN 0.262 nan 8.310 nan 0.000 0.458 43 I N 1.723 122.309 120.570 0.028 0.000 2.179 43 I HA -0.102 4.068 4.170 -0.001 0.000 0.242 43 I C 2.448 178.602 176.117 0.062 0.000 1.088 43 I CA 1.080 62.407 61.300 0.045 0.000 1.357 43 I CB -1.632 36.396 38.000 0.047 0.000 1.051 43 I HN 0.200 nan 8.210 nan 0.000 0.409 44 V N 0.730 120.679 119.914 0.059 0.000 2.343 44 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 44 V C 2.653 178.797 176.094 0.084 0.000 1.051 44 V CA 1.999 64.341 62.300 0.069 0.000 1.036 44 V CB -0.686 31.168 31.823 0.052 0.000 0.654 44 V HN 0.377 nan 8.190 nan 0.000 0.451 45 S N -0.692 115.051 115.700 0.072 0.000 2.356 45 S HA -0.281 4.189 4.470 -0.001 0.000 0.223 45 S C 1.980 176.660 174.600 0.133 0.000 1.032 45 S CA 1.652 59.902 58.200 0.084 0.000 1.005 45 S CB -0.335 62.892 63.200 0.045 0.000 0.867 45 S HN 0.666 nan 8.310 nan 0.000 0.449 46 Q N 0.533 120.405 119.800 0.119 0.000 2.096 46 Q HA -0.060 4.280 4.340 -0.001 0.000 0.204 46 Q C 2.223 178.351 176.000 0.214 0.000 0.982 46 Q CA 1.134 57.045 55.803 0.181 0.000 0.850 46 Q CB -0.400 28.413 28.738 0.125 0.000 0.901 46 Q HN 0.477 nan 8.270 nan 0.000 0.422 47 L N 0.228 121.538 121.223 0.144 0.000 2.017 47 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 47 L C 2.329 179.272 176.870 0.122 0.000 1.073 47 L CA 1.008 55.918 54.840 0.117 0.000 0.745 47 L CB -0.450 41.669 42.059 0.100 0.000 0.894 47 L HN 0.257 nan 8.230 nan 0.000 0.432 48 L N -1.321 119.992 121.223 0.150 0.000 2.046 48 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 48 L C 2.592 179.557 176.870 0.159 0.000 1.077 48 L CA 1.205 56.137 54.840 0.153 0.000 0.747 48 L CB -0.655 41.501 42.059 0.162 0.000 0.896 48 L HN 0.189 nan 8.230 nan 0.000 0.432 49 F N 1.114 121.093 119.950 0.048 0.000 2.046 49 F HA -0.238 4.289 4.527 -0.001 0.000 0.297 49 F C 2.230 178.051 175.800 0.035 0.000 1.123 49 F CA 1.612 59.636 58.000 0.040 0.000 1.199 49 F CB -0.508 38.515 39.000 0.039 0.000 0.972 49 F HN -0.149 nan 8.300 nan 0.000 0.474 50 L N 0.168 121.281 121.223 -0.183 0.000 2.079 50 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 50 L C 2.764 179.514 176.870 -0.201 0.000 1.081 50 L CA 1.276 55.942 54.840 -0.289 0.000 0.752 50 L CB -1.312 40.709 42.059 -0.063 0.000 0.896 50 L HN 0.315 nan 8.230 nan 0.000 0.433 51 A N -0.217 122.546 122.820 -0.096 0.000 2.015 51 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 51 A C 2.499 180.026 177.584 -0.095 0.000 1.163 51 A CA 1.554 53.546 52.037 -0.076 0.000 0.646 51 A CB -0.473 18.503 19.000 -0.039 0.000 0.806 51 A HN 0.409 nan 8.150 nan 0.000 0.448 52 A N -0.363 122.393 122.820 -0.106 0.000 1.874 52 A HA -0.059 4.261 4.320 -0.001 0.000 0.214 52 A C 1.930 179.428 177.584 -0.144 0.000 1.189 52 A CA 1.329 53.314 52.037 -0.088 0.000 0.615 52 A CB -0.428 18.555 19.000 -0.029 0.000 0.830 52 A HN 0.415 nan 8.150 nan 0.000 0.443 53 E N -0.078 119.950 120.200 -0.286 0.000 2.065 53 E HA -0.179 4.170 4.350 -0.001 0.000 0.201 53 E C -0.233 176.273 176.600 -0.157 0.000 1.016 53 E CA 1.500 57.731 56.400 -0.282 0.000 0.818 53 E CB -0.100 29.310 29.700 -0.483 0.000 0.749 53 E HN 0.529 nan 8.360 nan 0.000 0.453 54 D N -1.659 118.655 120.400 -0.143 0.000 2.354 54 D HA 0.083 4.723 4.640 -0.001 0.000 0.230 54 D C -2.237 174.017 176.300 -0.077 0.000 1.361 54 D CA -1.474 52.472 54.000 -0.089 0.000 0.992 54 D CB 1.389 42.146 40.800 -0.071 0.000 1.409 54 D HN -0.194 nan 8.370 nan 0.000 0.573 55 P HA -0.064 nan 4.420 nan 0.000 0.230 55 P C 0.692 177.957 177.300 -0.057 0.000 1.158 55 P CA 0.669 63.728 63.100 -0.069 0.000 0.769 55 P CB 0.894 32.551 31.700 -0.071 0.000 0.807 56 E N 0.288 120.459 120.200 -0.048 0.000 2.038 56 E HA 0.027 4.376 4.350 -0.001 0.000 0.190 56 E C 0.860 177.442 176.600 -0.031 0.000 0.967 56 E CA 0.531 56.907 56.400 -0.040 0.000 0.816 56 E CB -0.569 29.110 29.700 -0.036 0.000 0.784 56 E HN 0.173 nan 8.360 nan 0.000 0.456 57 K N 2.439 122.824 120.400 -0.025 0.000 2.518 57 K HA -0.036 4.283 4.320 -0.001 0.000 0.276 57 K C 0.724 177.329 176.600 0.008 0.000 0.974 57 K CA 0.290 56.574 56.287 -0.006 0.000 0.986 57 K CB 0.250 32.750 32.500 -0.000 0.000 0.901 57 K HN 0.301 nan 8.250 nan 0.000 0.497 58 E N 2.065 122.290 120.200 0.041 0.000 2.312 58 E HA 0.406 4.755 4.350 -0.001 0.000 0.259 58 E C -0.422 176.227 176.600 0.082 0.000 1.122 58 E CA -0.615 55.824 56.400 0.066 0.000 0.922 58 E CB 0.794 30.563 29.700 0.115 0.000 1.109 58 E HN 0.370 nan 8.360 nan 0.000 0.442 59 I N 1.082 121.698 120.570 0.078 0.000 2.569 59 I HA 0.229 4.399 4.170 -0.001 0.000 0.296 59 I C -0.683 175.484 176.117 0.084 0.000 1.028 59 I CA -1.022 60.321 61.300 0.072 0.000 1.082 59 I CB 2.270 40.301 38.000 0.052 0.000 1.264 59 I HN 0.434 nan 8.210 nan 0.000 0.429 60 S N 5.673 121.415 115.700 0.070 0.000 2.456 60 S HA 0.490 4.959 4.470 -0.001 0.000 0.316 60 S C -0.717 173.905 174.600 0.036 0.000 1.089 60 S CA -0.420 57.799 58.200 0.032 0.000 1.101 60 S CB 1.242 64.431 63.200 -0.019 0.000 0.995 60 S HN 0.370 nan 8.310 nan 0.000 0.468 61 L N 5.139 126.363 121.223 0.002 0.000 2.295 61 L HA 0.523 4.862 4.340 -0.001 0.000 0.281 61 L C -1.515 175.356 176.870 0.001 0.000 1.018 61 L CA -0.461 54.407 54.840 0.047 0.000 0.841 61 L CB -0.099 41.992 42.059 0.054 0.000 1.218 61 L HN 0.549 nan 8.230 nan 0.000 0.424 62 Y N 5.421 125.759 120.300 0.064 0.000 2.335 62 Y HA 0.465 5.015 4.550 -0.000 0.000 0.331 62 Y C 0.251 176.184 175.900 0.056 0.000 1.094 62 Y CA 0.250 58.387 58.100 0.063 0.000 1.253 62 Y CB 0.908 39.401 38.460 0.055 0.000 1.203 62 Y HN 0.454 nan 8.280 nan 0.000 0.508 63 I N 3.607 124.287 120.570 0.183 0.000 2.436 63 I HA 0.287 4.456 4.170 -0.001 0.000 0.289 63 I C -0.654 175.537 176.117 0.122 0.000 1.010 63 I CA -0.717 60.660 61.300 0.129 0.000 1.098 63 I CB 1.679 39.733 38.000 0.090 0.000 1.266 63 I HN 0.565 nan 8.210 nan 0.000 0.434 64 N N 4.427 123.186 118.700 0.098 0.000 2.839 64 N HA 0.274 5.014 4.740 -0.001 0.000 0.230 64 N C -1.502 174.044 175.510 0.059 0.000 1.388 64 N CA -0.304 52.794 53.050 0.080 0.000 0.747 64 N CB 1.056 39.593 38.487 0.083 0.000 1.411 64 N HN 0.682 nan 8.380 nan 0.000 0.556 65 S N 1.012 116.744 115.700 0.054 0.000 2.550 65 S HA 0.623 5.092 4.470 -0.001 0.000 0.270 65 S C -2.672 171.951 174.600 0.039 0.000 1.145 65 S CA -0.946 57.280 58.200 0.043 0.000 0.852 65 S CB 2.433 65.657 63.200 0.041 0.000 1.119 65 S HN 0.153 nan 8.310 nan 0.000 0.465 66 P HA 0.273 nan 4.420 nan 0.000 0.253 66 P C 1.010 178.323 177.300 0.023 0.000 1.260 66 P CA 1.056 64.173 63.100 0.029 0.000 0.800 66 P CB -0.625 31.098 31.700 0.038 0.000 1.162 67 G N -0.818 108.001 108.800 0.031 0.000 2.632 67 G HA2 0.170 4.130 3.960 -0.001 0.000 0.224 67 G HA3 0.170 4.130 3.960 -0.001 0.000 0.224 67 G C -0.109 174.814 174.900 0.039 0.000 1.341 67 G CA -0.417 44.706 45.100 0.038 0.000 0.880 67 G HN 0.648 nan 8.290 nan 0.000 0.566 68 G N -1.820 107.003 108.800 0.039 0.000 2.566 68 G HA2 0.616 4.576 3.960 -0.001 0.000 0.138 68 G HA3 0.616 4.576 3.960 -0.001 0.000 0.138 68 G C 0.347 175.256 174.900 0.016 0.000 1.133 68 G CA 0.987 46.104 45.100 0.029 0.000 1.037 68 G HN 2.363 nan 8.290 nan 0.000 0.491 69 S N 0.394 116.098 115.700 0.008 0.000 2.552 69 S HA 0.177 4.647 4.470 -0.001 0.000 0.289 69 S C 1.779 176.368 174.600 -0.018 0.000 1.304 69 S CA -0.239 57.957 58.200 -0.006 0.000 1.063 69 S CB 0.029 63.228 63.200 -0.003 0.000 0.848 69 S HN 0.478 nan 8.310 nan 0.000 0.499 70 I N 4.848 125.392 120.570 -0.043 0.000 2.202 70 I HA -0.128 4.041 4.170 -0.001 0.000 0.242 70 I C 2.789 178.871 176.117 -0.059 0.000 1.091 70 I CA 2.027 63.279 61.300 -0.081 0.000 1.368 70 I CB -2.407 35.528 38.000 -0.109 0.000 1.058 70 I HN 0.918 nan 8.210 nan 0.000 0.410 71 T N -0.056 114.475 114.554 -0.038 0.000 2.788 71 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 71 T C 2.066 176.769 174.700 0.006 0.000 1.044 71 T CA 1.266 63.354 62.100 -0.019 0.000 1.139 71 T CB -0.634 68.224 68.868 -0.017 0.000 0.867 71 T HN 0.284 nan 8.240 nan 0.000 0.454 72 A N 2.023 124.848 122.820 0.009 0.000 1.877 72 A HA 0.253 4.573 4.320 -0.001 0.000 0.216 72 A C 2.760 180.374 177.584 0.050 0.000 1.186 72 A CA 1.714 53.767 52.037 0.025 0.000 0.620 72 A CB -1.681 17.331 19.000 0.021 0.000 0.822 72 A HN 0.607 nan 8.150 nan 0.000 0.443 73 G N -0.585 108.245 108.800 0.050 0.000 2.491 73 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 73 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 73 G C 1.470 176.465 174.900 0.160 0.000 1.180 73 G CA 1.465 46.623 45.100 0.098 0.000 0.774 73 G HN 0.336 nan 8.290 nan 0.000 0.562 74 M N 1.258 120.925 119.600 0.112 0.000 2.267 74 M HA 0.041 4.520 4.480 -0.001 0.000 0.263 74 M C 2.934 179.354 176.300 0.199 0.000 1.063 74 M CA 0.928 56.338 55.300 0.182 0.000 1.090 74 M CB -1.346 31.294 32.600 0.066 0.000 1.392 74 M HN 0.340 nan 8.290 nan 0.000 0.422 75 A N 0.696 123.585 122.820 0.115 0.000 1.883 75 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 75 A C 2.278 179.923 177.584 0.101 0.000 1.186 75 A CA 1.545 53.630 52.037 0.079 0.000 0.624 75 A CB -0.803 18.225 19.000 0.047 0.000 0.822 75 A HN 0.461 nan 8.150 nan 0.000 0.444 76 I N -2.150 118.494 120.570 0.124 0.000 2.202 76 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 76 I C 2.484 178.688 176.117 0.145 0.000 1.091 76 I CA 1.778 63.151 61.300 0.122 0.000 1.368 76 I CB -0.492 37.582 38.000 0.124 0.000 1.058 76 I HN 0.543 nan 8.210 nan 0.000 0.410 77 Y N 2.070 122.434 120.300 0.107 0.000 2.097 77 Y HA -0.343 4.206 4.550 -0.001 0.000 0.282 77 Y C 2.208 178.165 175.900 0.096 0.000 1.152 77 Y CA 2.000 60.171 58.100 0.118 0.000 1.136 77 Y CB -0.304 38.290 38.460 0.222 0.000 0.975 77 Y HN 0.167 nan 8.280 nan 0.000 0.498 78 D N -0.926 119.566 120.400 0.154 0.000 2.178 78 D HA -0.131 4.509 4.640 -0.001 0.000 0.202 78 D C 2.123 178.436 176.300 0.021 0.000 0.974 78 D CA 1.796 55.828 54.000 0.052 0.000 0.841 78 D CB -0.318 40.544 40.800 0.103 0.000 0.953 78 D HN 0.405 nan 8.370 nan 0.000 0.478 79 T N 0.529 115.109 114.554 0.044 0.000 2.777 79 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 79 T C 2.130 176.897 174.700 0.111 0.000 1.040 79 T CA 0.774 62.944 62.100 0.117 0.000 1.141 79 T CB -0.088 68.837 68.868 0.095 0.000 0.868 79 T HN 0.133 nan 8.240 nan 0.000 0.444 80 M N 1.015 120.616 119.600 0.002 0.000 2.082 80 M HA -0.154 4.326 4.480 -0.001 0.000 0.258 80 M C 2.532 178.788 176.300 -0.073 0.000 1.069 80 M CA 1.482 56.753 55.300 -0.047 0.000 1.102 80 M CB -0.314 32.218 32.600 -0.113 0.000 1.336 80 M HN 0.134 nan 8.290 nan 0.000 0.404 81 Q N -0.890 118.826 119.800 -0.140 0.000 2.245 81 Q HA -0.057 4.283 4.340 -0.001 0.000 0.201 81 Q C 1.907 177.917 176.000 0.018 0.000 0.955 81 Q CA 1.118 56.855 55.803 -0.110 0.000 0.870 81 Q CB -0.654 27.965 28.738 -0.198 0.000 0.945 81 Q HN 0.476 nan 8.270 nan 0.000 0.461 82 F N 2.847 122.747 119.950 -0.085 0.000 2.051 82 F HA -0.070 4.457 4.527 -0.001 0.000 0.296 82 F C 1.305 177.086 175.800 -0.033 0.000 1.122 82 F CA 0.323 58.298 58.000 -0.042 0.000 1.201 82 F CB -0.307 38.679 39.000 -0.023 0.000 0.978 82 F HN 0.006 nan 8.300 nan 0.000 0.472 83 I N 0.063 120.561 120.570 -0.120 0.000 2.892 83 I HA -0.000 4.169 4.170 -0.001 0.000 0.287 83 I C 1.568 177.578 176.117 -0.179 0.000 1.205 83 I CA -0.213 60.956 61.300 -0.220 0.000 1.409 83 I CB 0.569 38.538 38.000 -0.052 0.000 1.367 83 I HN 0.221 nan 8.210 nan 0.000 0.597 84 K N 3.910 124.200 120.400 -0.184 0.000 2.097 84 K HA 0.061 4.381 4.320 -0.001 0.000 0.206 84 K C -1.428 175.122 176.600 -0.085 0.000 1.049 84 K CA 0.392 56.601 56.287 -0.130 0.000 0.933 84 K CB -1.089 31.338 32.500 -0.120 0.000 0.717 84 K HN 0.592 nan 8.250 nan 0.000 0.442 85 P HA -0.032 nan 4.420 nan 0.000 0.266 85 P C -1.191 176.090 177.300 -0.031 0.000 1.195 85 P CA 0.507 63.582 63.100 -0.041 0.000 0.768 85 P CB 0.699 32.381 31.700 -0.029 0.000 0.838 86 K N 1.543 121.933 120.400 -0.018 0.000 2.276 86 K HA 0.319 4.638 4.320 -0.001 0.000 0.283 86 K C -0.626 175.984 176.600 0.018 0.000 1.044 86 K CA -0.639 55.641 56.287 -0.012 0.000 0.944 86 K CB 0.720 33.210 32.500 -0.015 0.000 1.012 86 K HN 0.183 nan 8.250 nan 0.000 0.472 87 V N 2.333 122.253 119.914 0.009 0.000 2.370 87 V HA 0.122 4.242 4.120 -0.001 0.000 0.279 87 V C 0.147 176.270 176.094 0.048 0.000 1.029 87 V CA -0.574 61.743 62.300 0.029 0.000 0.870 87 V CB 1.350 33.178 31.823 0.009 0.000 0.984 87 V HN 0.727 nan 8.190 nan 0.000 0.451 88 S N 3.975 119.732 115.700 0.096 0.000 2.480 88 S HA 0.639 5.109 4.470 -0.001 0.000 0.286 88 S C 0.106 174.757 174.600 0.084 0.000 1.180 88 S CA -0.483 57.805 58.200 0.147 0.000 1.075 88 S CB 0.901 64.279 63.200 0.297 0.000 0.996 88 S HN 0.955 nan 8.310 nan 0.000 0.487 89 T N 2.817 117.416 114.554 0.074 0.000 2.895 89 T HA 0.723 5.072 4.350 -0.001 0.000 0.283 89 T C -0.343 174.382 174.700 0.043 0.000 1.014 89 T CA -0.755 61.362 62.100 0.027 0.000 1.037 89 T CB 0.735 69.612 68.868 0.015 0.000 1.006 89 T HN 0.538 nan 8.240 nan 0.000 0.468 90 I N 1.602 122.137 120.570 -0.058 0.000 2.497 90 I HA 0.301 4.470 4.170 -0.001 0.000 0.284 90 I C -0.159 175.975 176.117 0.030 0.000 1.060 90 I CA -0.918 60.341 61.300 -0.067 0.000 1.071 90 I CB 1.708 39.437 38.000 -0.451 0.000 1.216 90 I HN 0.792 nan 8.210 nan 0.000 0.442 91 C N 8.249 127.596 119.300 0.079 0.000 2.482 91 C HA 0.575 5.035 4.460 -0.001 0.000 0.378 91 C C 0.153 175.219 174.990 0.127 0.000 1.284 91 C CA -0.353 58.723 59.018 0.096 0.000 1.826 91 C CB -0.724 27.060 27.740 0.074 0.000 2.473 91 C HN 0.751 nan 8.230 nan 0.000 0.562 92 I N 7.223 127.882 120.570 0.148 0.000 2.465 92 I HA 0.645 4.815 4.170 -0.001 0.000 0.291 92 I C 0.802 176.979 176.117 0.100 0.000 1.014 92 I CA 0.961 62.348 61.300 0.144 0.000 1.093 92 I CB 1.576 39.697 38.000 0.203 0.000 1.267 92 I HN 0.978 nan 8.210 nan 0.000 0.431 93 G N 6.756 115.602 108.800 0.077 0.000 3.879 93 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.318 93 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.318 93 G C -0.183 174.755 174.900 0.062 0.000 1.344 93 G CA 0.913 46.049 45.100 0.061 0.000 1.024 93 G HN 0.910 nan 8.290 nan 0.000 0.681 94 M N 0.755 120.394 119.600 0.065 0.000 2.324 94 M HA 0.803 5.283 4.480 -0.001 0.000 0.288 94 M C -0.722 175.615 176.300 0.062 0.000 1.097 94 M CA 0.137 55.477 55.300 0.067 0.000 0.928 94 M CB 2.147 34.791 32.600 0.073 0.000 1.648 94 M HN 1.869 nan 8.290 nan 0.000 0.460 95 A N 3.896 126.748 122.820 0.053 0.000 2.536 95 A HA 0.896 5.216 4.320 -0.001 0.000 0.329 95 A C -0.658 176.933 177.584 0.011 0.000 1.321 95 A CA -0.170 51.893 52.037 0.043 0.000 0.804 95 A CB -0.154 18.875 19.000 0.048 0.000 1.126 95 A HN 1.155 nan 8.150 nan 0.000 0.480 96 A N 1.344 124.160 122.820 -0.006 0.000 2.311 96 A HA 0.874 5.194 4.320 -0.001 0.000 0.334 96 A C 0.976 178.503 177.584 -0.095 0.000 1.139 96 A CA 0.400 52.384 52.037 -0.087 0.000 0.830 96 A CB 0.678 19.622 19.000 -0.093 0.000 1.234 96 A HN 2.069 nan 8.150 nan 0.000 0.483 97 S N -0.601 114.966 115.700 -0.221 0.000 4.050 97 S HA -0.262 4.207 4.470 -0.001 0.000 0.602 97 S C 1.617 176.236 174.600 0.032 0.000 2.030 97 S CA 1.651 59.781 58.200 -0.116 0.000 4.208 97 S CB -0.963 62.227 63.200 -0.018 0.000 0.290 97 S HN 0.850 nan 8.310 nan 0.000 0.615 98 M N 1.508 121.144 119.600 0.060 0.000 2.346 98 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 98 M C 2.203 178.599 176.300 0.160 0.000 1.064 98 M CA 2.032 57.394 55.300 0.105 0.000 1.083 98 M CB -2.192 30.444 32.600 0.059 0.000 1.399 98 M HN 0.715 nan 8.290 nan 0.000 0.435 99 G N -0.401 108.457 108.800 0.097 0.000 2.402 99 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.216 99 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.216 99 G C 1.640 176.599 174.900 0.098 0.000 1.162 99 G CA 0.990 46.145 45.100 0.092 0.000 0.777 99 G HN 0.543 nan 8.290 nan 0.000 0.539 100 A N 0.283 123.153 122.820 0.082 0.000 1.930 100 A HA 0.117 4.437 4.320 -0.001 0.000 0.217 100 A C 2.142 179.799 177.584 0.122 0.000 1.175 100 A CA 1.413 53.493 52.037 0.071 0.000 0.627 100 A CB -0.521 18.494 19.000 0.025 0.000 0.815 100 A HN 0.363 nan 8.150 nan 0.000 0.443 101 F N 0.636 120.596 119.950 0.018 0.000 2.134 101 F HA -0.143 4.384 4.527 -0.001 0.000 0.299 101 F C 1.896 177.742 175.800 0.077 0.000 1.097 101 F CA 1.692 59.709 58.000 0.029 0.000 1.264 101 F CB -0.208 38.791 39.000 -0.001 0.000 1.001 101 F HN 0.138 nan 8.300 nan 0.000 0.479 102 L N -0.650 120.684 121.223 0.185 0.000 2.093 102 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 102 L C 2.413 179.305 176.870 0.036 0.000 1.085 102 L CA 0.756 55.669 54.840 0.122 0.000 0.755 102 L CB -0.816 41.345 42.059 0.170 0.000 0.904 102 L HN 0.265 nan 8.230 nan 0.000 0.435 103 L N 0.734 121.981 121.223 0.040 0.000 2.013 103 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 103 L C 2.500 179.357 176.870 -0.021 0.000 1.073 103 L CA 2.212 57.063 54.840 0.018 0.000 0.753 103 L CB -0.706 41.371 42.059 0.030 0.000 0.890 103 L HN 0.150 nan 8.230 nan 0.000 0.432 104 A N -1.093 121.698 122.820 -0.049 0.000 2.209 104 A HA 0.194 4.513 4.320 -0.001 0.000 0.212 104 A C 2.208 179.724 177.584 -0.114 0.000 1.158 104 A CA 1.068 53.056 52.037 -0.081 0.000 0.742 104 A CB -0.906 18.046 19.000 -0.081 0.000 0.790 104 A HN 0.573 nan 8.150 nan 0.000 0.472 105 A N -0.281 122.471 122.820 -0.113 0.000 2.218 105 A HA 0.447 4.767 4.320 -0.001 0.000 0.209 105 A C 1.462 179.001 177.584 -0.075 0.000 1.168 105 A CA 0.617 52.609 52.037 -0.075 0.000 0.804 105 A CB -0.746 18.264 19.000 0.016 0.000 0.834 105 A HN 0.649 nan 8.150 nan 0.000 0.482 106 G N -0.213 108.553 108.800 -0.057 0.000 2.664 106 G HA2 0.333 4.292 3.960 -0.001 0.000 0.242 106 G HA3 0.333 4.292 3.960 -0.001 0.000 0.242 106 G C -0.060 174.805 174.900 -0.059 0.000 1.225 106 G CA -0.182 44.890 45.100 -0.046 0.000 0.849 106 G HN 0.349 nan 8.290 nan 0.000 0.581 107 E N -0.162 120.012 120.200 -0.044 0.000 2.529 107 E HA -0.008 4.342 4.350 -0.001 0.000 0.259 107 E C 0.574 177.130 176.600 -0.073 0.000 0.966 107 E CA 0.235 56.603 56.400 -0.053 0.000 0.937 107 E CB 0.364 30.042 29.700 -0.036 0.000 0.923 107 E HN 0.337 nan 8.360 nan 0.000 0.468 108 K N 3.047 123.401 120.400 -0.076 0.000 2.430 108 K HA 0.176 4.496 4.320 -0.001 0.000 0.280 108 K C 0.801 177.338 176.600 -0.104 0.000 1.063 108 K CA 1.215 57.449 56.287 -0.088 0.000 1.071 108 K CB -0.229 32.228 32.500 -0.071 0.000 0.899 108 K HN 0.751 nan 8.250 nan 0.000 0.473 109 G N 3.712 112.427 108.800 -0.142 0.000 2.218 109 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 109 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 109 G C 0.260 175.015 174.900 -0.240 0.000 0.994 109 G CA -0.182 44.819 45.100 -0.165 0.000 0.637 109 G HN 0.556 nan 8.290 nan 0.000 0.505 110 K N 0.668 120.939 120.400 -0.216 0.000 2.514 110 K HA 0.292 4.611 4.320 -0.001 0.000 0.207 110 K C 0.591 176.993 176.600 -0.331 0.000 1.035 110 K CA -0.258 55.929 56.287 -0.166 0.000 1.113 110 K CB 0.766 33.336 32.500 0.117 0.000 0.846 110 K HN 0.420 nan 8.250 nan 0.000 0.491 111 R N 0.662 120.860 120.500 -0.504 0.000 2.255 111 R HA 0.395 4.735 4.340 -0.001 0.000 0.326 111 R C -0.771 175.221 176.300 -0.513 0.000 0.986 111 R CA -0.392 55.513 56.100 -0.326 0.000 0.847 111 R CB 0.660 30.851 30.300 -0.182 0.000 1.111 111 R HN -0.054 nan 8.270 nan 0.000 0.452 112 Y N 0.427 120.682 120.300 -0.076 0.000 2.633 112 Y HA 0.785 5.335 4.550 -0.001 0.000 0.339 112 Y C -0.001 175.873 175.900 -0.044 0.000 1.045 112 Y CA -1.107 56.947 58.100 -0.078 0.000 1.098 112 Y CB 2.209 40.589 38.460 -0.134 0.000 1.296 112 Y HN 0.621 nan 8.280 nan 0.000 0.494 113 A N 0.972 123.890 122.820 0.163 0.000 2.606 113 A HA 0.759 5.079 4.320 -0.001 0.000 0.293 113 A C -1.953 175.690 177.584 0.099 0.000 1.082 113 A CA -0.792 51.309 52.037 0.106 0.000 0.685 113 A CB 1.214 20.256 19.000 0.070 0.000 1.284 113 A HN 0.673 nan 8.150 nan 0.000 0.408 114 L N 1.302 122.578 121.223 0.089 0.000 2.360 114 L HA 0.345 4.684 4.340 -0.001 0.000 0.271 114 L C -1.492 175.412 176.870 0.056 0.000 1.057 114 L CA -1.983 52.901 54.840 0.074 0.000 0.803 114 L CB 1.374 43.482 42.059 0.082 0.000 1.207 114 L HN 0.511 nan 8.230 nan 0.000 0.445 115 P HA -0.254 nan 4.420 nan 0.000 0.229 115 P C 0.265 177.585 177.300 0.033 0.000 1.147 115 P CA 1.851 64.971 63.100 0.033 0.000 0.949 115 P CB 0.084 31.803 31.700 0.031 0.000 0.786 116 N N -2.321 116.400 118.700 0.036 0.000 2.238 116 N HA 0.110 4.850 4.740 -0.001 0.000 0.222 116 N C -0.232 175.300 175.510 0.038 0.000 1.133 116 N CA -0.016 53.053 53.050 0.032 0.000 0.854 116 N CB 0.068 38.570 38.487 0.026 0.000 1.041 116 N HN 0.026 nan 8.380 nan 0.000 0.510 117 S N 0.582 116.311 115.700 0.047 0.000 2.589 117 S HA 0.090 4.560 4.470 -0.001 0.000 0.265 117 S C 0.245 174.875 174.600 0.051 0.000 1.342 117 S CA -0.110 58.123 58.200 0.055 0.000 1.005 117 S CB 1.117 64.357 63.200 0.065 0.000 0.909 117 S HN 0.289 nan 8.310 nan 0.000 0.555 118 E N 0.172 120.408 120.200 0.059 0.000 2.343 118 E HA 0.650 4.999 4.350 -0.001 0.000 0.270 118 E C -1.851 174.792 176.600 0.071 0.000 0.895 118 E CA -0.662 55.781 56.400 0.071 0.000 0.767 118 E CB 1.486 31.237 29.700 0.085 0.000 1.248 118 E HN 0.338 nan 8.360 nan 0.000 0.440 119 V N 3.887 123.840 119.914 0.065 0.000 2.841 119 V HA 0.535 4.654 4.120 -0.001 0.000 0.310 119 V C -0.672 175.404 176.094 -0.030 0.000 1.090 119 V CA -0.832 61.479 62.300 0.018 0.000 0.930 119 V CB 2.013 33.835 31.823 -0.002 0.000 1.014 119 V HN 0.719 nan 8.190 nan 0.000 0.425 120 M N 6.528 126.051 119.600 -0.128 0.000 2.324 120 M HA 0.644 5.123 4.480 -0.001 0.000 0.288 120 M C -1.734 174.362 176.300 -0.339 0.000 1.097 120 M CA -0.446 54.645 55.300 -0.349 0.000 0.928 120 M CB 1.876 34.103 32.600 -0.622 0.000 1.648 120 M HN 0.797 nan 8.290 nan 0.000 0.460 121 I N 2.448 122.826 120.570 -0.319 0.000 2.646 121 I HA 0.811 4.981 4.170 -0.001 0.000 0.299 121 I C -1.132 174.907 176.117 -0.130 0.000 1.036 121 I CA -0.510 60.676 61.300 -0.190 0.000 1.074 121 I CB 2.420 40.368 38.000 -0.087 0.000 1.258 121 I HN 0.936 nan 8.210 nan 0.000 0.430 122 H N 2.218 121.218 119.070 -0.117 0.000 2.950 122 H HA 0.326 4.882 4.556 -0.001 0.000 0.307 122 H C -1.843 173.439 175.328 -0.077 0.000 1.403 122 H CA -1.252 54.731 56.048 -0.108 0.000 1.145 122 H CB 1.193 30.872 29.762 -0.138 0.000 1.844 122 H HN 0.808 nan 8.280 nan 0.000 0.515 123 Q N 0.662 120.428 119.800 -0.058 0.000 2.368 123 Q HA 0.439 4.778 4.340 -0.001 0.000 0.237 123 Q C -2.544 173.289 176.000 -0.279 0.000 0.987 123 Q CA -1.828 53.896 55.803 -0.131 0.000 0.896 123 Q CB 0.523 29.197 28.738 -0.106 0.000 1.241 123 Q HN 0.342 nan 8.270 nan 0.000 0.485 124 P HA 0.003 nan 4.420 nan 0.000 0.267 124 P C -1.148 176.034 177.300 -0.195 0.000 1.201 124 P CA 0.257 63.250 63.100 -0.179 0.000 0.775 124 P CB 0.406 32.029 31.700 -0.129 0.000 0.854 125 L N 1.480 122.603 121.223 -0.168 0.000 2.354 125 L HA 0.859 5.199 4.340 -0.001 0.000 0.269 125 L C 0.835 177.655 176.870 -0.083 0.000 1.005 125 L CA -0.041 54.720 54.840 -0.132 0.000 0.819 125 L CB 2.222 44.202 42.059 -0.131 0.000 1.311 125 L HN 0.562 nan 8.230 nan 0.000 0.423 126 G N 0.185 108.946 108.800 -0.065 0.000 2.650 126 G HA2 0.740 4.699 3.960 -0.001 0.000 0.310 126 G HA3 0.740 4.699 3.960 -0.001 0.000 0.310 126 G C -1.483 173.394 174.900 -0.038 0.000 1.270 126 G CA -0.078 44.993 45.100 -0.048 0.000 0.810 126 G HN 0.854 nan 8.290 nan 0.000 0.493 127 G N -1.779 107.002 108.800 -0.032 0.000 2.698 127 G HA2 0.851 4.811 3.960 -0.001 0.000 0.293 127 G HA3 0.851 4.811 3.960 -0.001 0.000 0.293 127 G C -1.296 173.591 174.900 -0.023 0.000 1.437 127 G CA 0.487 45.572 45.100 -0.025 0.000 0.852 127 G HN 1.840 nan 8.290 nan 0.000 0.499 128 A N 0.029 122.838 122.820 -0.019 0.000 2.520 128 A HA 0.893 5.213 4.320 -0.001 0.000 0.298 128 A C -0.980 176.596 177.584 -0.014 0.000 1.051 128 A CA -0.552 51.474 52.037 -0.017 0.000 0.690 128 A CB 2.460 21.450 19.000 -0.018 0.000 1.281 128 A HN 0.999 nan 8.150 nan 0.000 0.402 129 Q N 0.244 120.037 119.800 -0.012 0.000 2.462 129 Q HA 0.695 5.035 4.340 -0.001 0.000 0.285 129 Q C -0.026 175.968 176.000 -0.009 0.000 1.035 129 Q CA 0.802 56.599 55.803 -0.010 0.000 0.799 129 Q CB 1.997 30.730 28.738 -0.009 0.000 1.452 129 Q HN 2.666 nan 8.270 nan 0.000 0.404 130 G N 1.354 110.149 108.800 -0.008 0.000 2.416 130 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.203 130 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.203 130 G C -1.189 173.707 174.900 -0.007 0.000 1.227 130 G CA -0.407 44.688 45.100 -0.007 0.000 1.041 130 G HN 0.666 nan 8.290 nan 0.000 0.546 131 Q N 0.233 120.029 119.800 -0.007 0.000 2.394 131 Q HA 0.520 4.860 4.340 -0.001 0.000 0.248 131 Q C 1.814 177.809 176.000 -0.008 0.000 0.992 131 Q CA 0.097 55.896 55.803 -0.007 0.000 0.888 131 Q CB 1.223 29.957 28.738 -0.006 0.000 1.257 131 Q HN 1.320 nan 8.270 nan 0.000 0.462 132 A N 2.022 124.838 122.820 -0.007 0.000 1.915 132 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 132 A C 2.051 179.630 177.584 -0.009 0.000 1.198 132 A CA 2.636 54.668 52.037 -0.008 0.000 0.647 132 A CB -1.166 17.829 19.000 -0.007 0.000 0.825 132 A HN 0.877 nan 8.150 nan 0.000 0.456 133 T N -0.268 114.282 114.554 -0.008 0.000 2.665 133 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 133 T C 1.764 176.459 174.700 -0.009 0.000 1.035 133 T CA 1.855 63.950 62.100 -0.008 0.000 1.151 133 T CB -0.337 68.527 68.868 -0.007 0.000 0.862 133 T HN 0.712 nan 8.240 nan 0.000 0.438 134 E N 0.293 120.487 120.200 -0.009 0.000 2.106 134 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 134 E C 2.184 178.777 176.600 -0.012 0.000 0.984 134 E CA 0.764 57.158 56.400 -0.010 0.000 0.806 134 E CB -0.236 29.458 29.700 -0.010 0.000 0.750 134 E HN 0.478 nan 8.360 nan 0.000 0.458 135 I N 1.167 121.730 120.570 -0.012 0.000 2.315 135 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 135 I C 2.606 178.715 176.117 -0.015 0.000 1.117 135 I CA 1.105 62.397 61.300 -0.013 0.000 1.404 135 I CB -0.135 37.858 38.000 -0.012 0.000 1.071 135 I HN 0.137 nan 8.210 nan 0.000 0.419 136 E N 1.484 121.676 120.200 -0.013 0.000 2.152 136 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 136 E C 2.335 178.926 176.600 -0.015 0.000 0.983 136 E CA 0.978 57.370 56.400 -0.014 0.000 0.818 136 E CB 0.055 29.748 29.700 -0.012 0.000 0.758 136 E HN 0.471 nan 8.360 nan 0.000 0.467 137 I N 0.963 121.524 120.570 -0.014 0.000 2.226 137 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 137 I C 2.554 178.660 176.117 -0.018 0.000 1.100 137 I CA 1.060 62.351 61.300 -0.015 0.000 1.374 137 I CB -0.267 37.725 38.000 -0.013 0.000 1.057 137 I HN 0.198 nan 8.210 nan 0.000 0.413 138 A N 0.593 123.402 122.820 -0.019 0.000 1.873 138 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 138 A C 2.532 180.100 177.584 -0.026 0.000 1.186 138 A CA 1.696 53.720 52.037 -0.022 0.000 0.616 138 A CB -0.839 18.148 19.000 -0.021 0.000 0.823 138 A HN 0.420 nan 8.150 nan 0.000 0.442 139 A N -0.125 122.681 122.820 -0.024 0.000 1.908 139 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 139 A C 2.123 179.691 177.584 -0.027 0.000 1.181 139 A CA 1.808 53.829 52.037 -0.026 0.000 0.627 139 A CB -0.450 18.537 19.000 -0.022 0.000 0.818 139 A HN 0.490 nan 8.150 nan 0.000 0.445 140 K N -0.935 119.452 120.400 -0.023 0.000 2.147 140 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 140 K C 2.307 178.891 176.600 -0.027 0.000 1.049 140 K CA 1.539 57.812 56.287 -0.023 0.000 0.936 140 K CB -0.139 32.350 32.500 -0.019 0.000 0.722 140 K HN 0.478 nan 8.250 nan 0.000 0.446 141 R N 1.435 121.918 120.500 -0.028 0.000 2.062 141 R HA -0.023 4.316 4.340 -0.001 0.000 0.229 141 R C 2.150 178.425 176.300 -0.041 0.000 1.128 141 R CA 0.955 57.036 56.100 -0.032 0.000 0.960 141 R CB -0.377 29.905 30.300 -0.030 0.000 0.855 141 R HN 0.146 nan 8.270 nan 0.000 0.432 142 I N 0.188 120.732 120.570 -0.044 0.000 2.202 142 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 142 I C 1.710 177.794 176.117 -0.056 0.000 1.091 142 I CA 1.270 62.538 61.300 -0.054 0.000 1.368 142 I CB 0.012 37.980 38.000 -0.054 0.000 1.058 142 I HN 0.274 nan 8.210 nan 0.000 0.410 143 L N 0.072 121.268 121.223 -0.046 0.000 2.079 143 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 143 L C 2.456 179.301 176.870 -0.042 0.000 1.081 143 L CA 0.815 55.630 54.840 -0.043 0.000 0.752 143 L CB -0.702 41.337 42.059 -0.033 0.000 0.896 143 L HN 0.388 nan 8.230 nan 0.000 0.433 144 L N -0.006 121.193 121.223 -0.040 0.000 2.056 144 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 144 L C 2.392 179.231 176.870 -0.051 0.000 1.078 144 L CA 1.795 56.612 54.840 -0.039 0.000 0.749 144 L CB -0.530 41.510 42.059 -0.033 0.000 0.901 144 L HN 0.272 nan 8.230 nan 0.000 0.433 145 L N -0.562 120.623 121.223 -0.064 0.000 2.056 145 L HA -0.215 4.125 4.340 -0.001 0.000 0.207 145 L C 2.817 179.624 176.870 -0.105 0.000 1.078 145 L CA 1.122 55.909 54.840 -0.089 0.000 0.749 145 L CB -0.632 41.369 42.059 -0.095 0.000 0.901 145 L HN 0.303 nan 8.230 nan 0.000 0.433 146 R N 0.536 120.983 120.500 -0.089 0.000 2.096 146 R HA -0.256 4.084 4.340 -0.001 0.000 0.240 146 R C 1.887 178.146 176.300 -0.068 0.000 1.139 146 R CA 2.488 58.537 56.100 -0.086 0.000 0.952 146 R CB -0.397 29.862 30.300 -0.068 0.000 0.854 146 R HN 0.288 nan 8.270 nan 0.000 0.436 147 D N 0.130 120.500 120.400 -0.051 0.000 2.178 147 D HA -0.150 4.490 4.640 -0.001 0.000 0.202 147 D C 1.935 178.214 176.300 -0.034 0.000 0.974 147 D CA 1.235 55.215 54.000 -0.033 0.000 0.841 147 D CB 0.027 40.812 40.800 -0.025 0.000 0.953 147 D HN 0.237 nan 8.370 nan 0.000 0.478 148 K N -0.064 120.305 120.400 -0.053 0.000 2.002 148 K HA -0.107 4.212 4.320 -0.001 0.000 0.209 148 K C 2.251 178.812 176.600 -0.064 0.000 1.048 148 K CA 0.951 57.206 56.287 -0.052 0.000 0.930 148 K CB -0.177 32.281 32.500 -0.070 0.000 0.714 148 K HN 0.185 nan 8.250 nan 0.000 0.438 149 L N 1.171 122.312 121.223 -0.137 0.000 2.046 149 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 149 L C 2.202 179.076 176.870 0.007 0.000 1.077 149 L CA 1.114 55.827 54.840 -0.211 0.000 0.747 149 L CB -0.782 41.040 42.059 -0.394 0.000 0.896 149 L HN 0.263 nan 8.230 nan 0.000 0.432 150 N N 0.291 118.990 118.700 -0.002 0.000 2.104 150 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 150 N C 1.771 177.317 175.510 0.061 0.000 1.024 150 N CA 1.128 54.205 53.050 0.044 0.000 0.853 150 N CB -0.206 38.292 38.487 0.018 0.000 1.008 150 N HN 0.297 nan 8.380 nan 0.000 0.424 151 K N 0.668 121.092 120.400 0.040 0.000 2.057 151 K HA -0.018 4.302 4.320 -0.001 0.000 0.207 151 K C 2.075 178.712 176.600 0.063 0.000 1.049 151 K CA 0.638 56.948 56.287 0.039 0.000 0.931 151 K CB -0.621 31.894 32.500 0.025 0.000 0.714 151 K HN 0.076 nan 8.250 nan 0.000 0.440 152 V N 2.043 122.019 119.914 0.103 0.000 2.453 152 V HA -0.155 3.965 4.120 -0.001 0.000 0.247 152 V C 2.409 178.564 176.094 0.101 0.000 1.048 152 V CA 1.064 63.435 62.300 0.120 0.000 1.049 152 V CB -0.374 31.559 31.823 0.183 0.000 0.672 152 V HN 0.250 nan 8.190 nan 0.000 0.457 153 L N -0.035 121.305 121.223 0.195 0.000 2.093 153 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 153 L C 2.618 179.521 176.870 0.056 0.000 1.085 153 L CA 1.765 56.686 54.840 0.136 0.000 0.755 153 L CB -0.543 41.656 42.059 0.233 0.000 0.904 153 L HN 0.395 nan 8.230 nan 0.000 0.435 154 A N -0.018 122.831 122.820 0.049 0.000 1.877 154 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 154 A C 1.989 179.564 177.584 -0.014 0.000 1.186 154 A CA 1.686 53.726 52.037 0.004 0.000 0.620 154 A CB -0.484 18.520 19.000 0.007 0.000 0.822 154 A HN 0.538 nan 8.150 nan 0.000 0.443 155 E N -0.583 119.619 120.200 0.003 0.000 2.085 155 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 155 E C 2.276 178.865 176.600 -0.018 0.000 0.994 155 E CA 0.971 57.369 56.400 -0.003 0.000 0.801 155 E CB -0.217 29.493 29.700 0.017 0.000 0.743 155 E HN 0.350 nan 8.360 nan 0.000 0.453 156 R N 0.342 120.829 120.500 -0.022 0.000 2.066 156 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 156 R C 2.675 178.944 176.300 -0.052 0.000 1.131 156 R CA 1.927 58.002 56.100 -0.042 0.000 0.955 156 R CB -1.154 29.101 30.300 -0.077 0.000 0.851 156 R HN 0.385 nan 8.270 nan 0.000 0.432 157 T N -3.534 110.987 114.554 -0.054 0.000 2.978 157 T HA 0.128 4.477 4.350 -0.001 0.000 0.262 157 T C 1.530 176.161 174.700 -0.115 0.000 1.063 157 T CA 1.213 63.262 62.100 -0.085 0.000 1.140 157 T CB 0.165 68.956 68.868 -0.129 0.000 0.886 157 T HN 0.409 nan 8.240 nan 0.000 0.470 158 G N 0.588 109.328 108.800 -0.100 0.000 2.179 158 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.220 158 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.220 158 G C 0.040 174.869 174.900 -0.118 0.000 0.990 158 G CA -0.130 44.914 45.100 -0.093 0.000 0.646 158 G HN 0.620 nan 8.290 nan 0.000 0.517 159 Q N 1.071 120.768 119.800 -0.171 0.000 2.417 159 Q HA 0.376 4.715 4.340 -0.001 0.000 0.241 159 Q C -2.152 173.788 176.000 -0.100 0.000 1.008 159 Q CA -1.029 54.659 55.803 -0.191 0.000 0.901 159 Q CB 0.709 29.253 28.738 -0.323 0.000 1.259 159 Q HN 0.378 nan 8.270 nan 0.000 0.489 160 P HA 0.020 nan 4.420 nan 0.000 0.280 160 P C 0.698 177.986 177.300 -0.020 0.000 1.244 160 P CA -0.352 62.725 63.100 -0.038 0.000 0.784 160 P CB 0.824 32.505 31.700 -0.030 0.000 0.913 161 L N 3.896 125.114 121.223 -0.009 0.000 2.034 161 L HA -0.245 4.094 4.340 -0.001 0.000 0.217 161 L C 2.112 178.989 176.870 0.012 0.000 1.077 161 L CA 2.066 56.909 54.840 0.005 0.000 0.769 161 L CB -1.164 40.899 42.059 0.005 0.000 0.890 161 L HN 0.425 nan 8.230 nan 0.000 0.435 162 E N -1.205 118.999 120.200 0.007 0.000 2.209 162 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 162 E C 2.127 178.741 176.600 0.022 0.000 0.993 162 E CA 1.350 57.757 56.400 0.012 0.000 0.819 162 E CB -0.087 29.617 29.700 0.007 0.000 0.745 162 E HN 0.496 nan 8.360 nan 0.000 0.477 163 V N 1.304 121.232 119.914 0.023 0.000 2.407 163 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 163 V C 2.195 178.342 176.094 0.088 0.000 1.041 163 V CA 0.904 63.231 62.300 0.046 0.000 1.040 163 V CB -0.202 31.634 31.823 0.022 0.000 0.671 163 V HN 0.265 nan 8.190 nan 0.000 0.455 164 I N 0.378 120.996 120.570 0.081 0.000 2.208 164 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 164 I C 2.506 178.672 176.117 0.082 0.000 1.097 164 I CA 1.673 63.044 61.300 0.118 0.000 1.363 164 I CB -1.222 36.834 38.000 0.093 0.000 1.051 164 I HN 0.481 nan 8.210 nan 0.000 0.413 165 E N 0.291 120.521 120.200 0.049 0.000 2.058 165 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 165 E C 2.356 178.973 176.600 0.028 0.000 0.997 165 E CA 1.348 57.766 56.400 0.029 0.000 0.801 165 E CB -0.217 29.493 29.700 0.017 0.000 0.746 165 E HN 0.399 nan 8.360 nan 0.000 0.450 166 R N 0.804 121.325 120.500 0.035 0.000 2.090 166 R HA -0.119 4.220 4.340 -0.001 0.000 0.228 166 R C 1.292 177.613 176.300 0.036 0.000 1.110 166 R CA 1.402 57.520 56.100 0.031 0.000 0.973 166 R CB 0.156 30.475 30.300 0.032 0.000 0.869 166 R HN 0.033 nan 8.270 nan 0.000 0.440 167 D N -0.270 120.166 120.400 0.060 0.000 2.348 167 D HA -0.078 4.562 4.640 -0.001 0.000 0.216 167 D C 1.149 177.454 176.300 0.010 0.000 0.970 167 D CA 1.469 55.496 54.000 0.045 0.000 0.889 167 D CB 0.291 41.153 40.800 0.103 0.000 0.912 167 D HN 0.429 nan 8.370 nan 0.000 0.524 168 T N -3.024 111.544 114.554 0.024 0.000 3.092 168 T HA 0.053 4.403 4.350 -0.001 0.000 0.258 168 T C 1.252 175.957 174.700 0.007 0.000 1.031 168 T CA -0.213 61.898 62.100 0.018 0.000 0.925 168 T CB 0.529 69.417 68.868 0.034 0.000 1.036 168 T HN -0.171 nan 8.240 nan 0.000 0.544 169 D N 1.562 121.963 120.400 0.002 0.000 2.123 169 D HA -0.057 4.582 4.640 -0.001 0.000 0.196 169 D C 0.941 177.234 176.300 -0.011 0.000 0.992 169 D CA 1.172 55.167 54.000 -0.008 0.000 0.833 169 D CB 0.306 41.105 40.800 -0.002 0.000 0.954 169 D HN 0.160 nan 8.370 nan 0.000 0.455 170 R N -0.019 120.480 120.500 -0.001 0.000 2.919 170 R HA 0.356 4.695 4.340 -0.001 0.000 0.260 170 R C -1.367 174.934 176.300 0.002 0.000 1.067 170 R CA -0.821 55.283 56.100 0.007 0.000 1.003 170 R CB 0.916 31.226 30.300 0.015 0.000 1.192 170 R HN -0.092 nan 8.270 nan 0.000 0.488 171 D N 0.843 121.246 120.400 0.005 0.000 2.472 171 D HA -0.037 4.602 4.640 -0.001 0.000 0.248 171 D C -0.385 175.772 176.300 -0.239 0.000 1.174 171 D CA 0.803 54.718 54.000 -0.142 0.000 0.883 171 D CB 0.107 40.822 40.800 -0.143 0.000 1.149 171 D HN 0.322 nan 8.370 nan 0.000 0.488 172 N N 3.081 121.568 118.700 -0.356 0.000 2.626 172 N HA 0.161 4.901 4.740 -0.001 0.000 0.242 172 N C -1.005 174.287 175.510 -0.363 0.000 1.005 172 N CA -0.587 52.307 53.050 -0.260 0.000 0.905 172 N CB 0.378 38.751 38.487 -0.190 0.000 1.128 172 N HN 0.060 nan 8.380 nan 0.000 0.512 173 F N 2.506 122.414 119.950 -0.071 0.000 2.420 173 F HA 0.354 4.880 4.527 -0.001 0.000 0.352 173 F C 0.596 176.350 175.800 -0.076 0.000 1.108 173 F CA -0.195 57.763 58.000 -0.070 0.000 1.162 173 F CB 1.011 39.983 39.000 -0.046 0.000 1.118 173 F HN 0.129 nan 8.300 nan 0.000 0.510 174 K N 1.741 122.190 120.400 0.082 0.000 2.371 174 K HA 0.479 4.799 4.320 -0.001 0.000 0.251 174 K C -0.434 176.192 176.600 0.043 0.000 0.934 174 K CA -0.944 55.355 56.287 0.020 0.000 0.798 174 K CB 2.126 34.584 32.500 -0.070 0.000 1.204 174 K HN 0.666 nan 8.250 nan 0.000 0.427 175 S N 0.599 116.319 115.700 0.033 0.000 2.624 175 S HA 0.229 4.699 4.470 -0.001 0.000 0.263 175 S C 1.282 175.900 174.600 0.030 0.000 1.287 175 S CA -0.100 58.120 58.200 0.033 0.000 0.990 175 S CB 1.333 64.548 63.200 0.026 0.000 0.950 175 S HN 0.702 nan 8.310 nan 0.000 0.561 176 A N 0.778 123.618 122.820 0.032 0.000 1.940 176 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 176 A C 1.945 179.546 177.584 0.029 0.000 1.176 176 A CA 1.812 53.869 52.037 0.033 0.000 0.631 176 A CB -1.138 17.884 19.000 0.036 0.000 0.814 176 A HN 0.907 nan 8.150 nan 0.000 0.446 177 E N 0.267 120.482 120.200 0.026 0.000 2.107 177 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 177 E C 1.855 178.475 176.600 0.034 0.000 0.982 177 E CA 1.390 57.806 56.400 0.025 0.000 0.809 177 E CB -0.283 29.430 29.700 0.021 0.000 0.756 177 E HN 0.764 nan 8.360 nan 0.000 0.459 178 E N 0.598 120.817 120.200 0.033 0.000 2.106 178 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 178 E C 2.056 178.691 176.600 0.058 0.000 0.984 178 E CA 0.914 57.337 56.400 0.039 0.000 0.806 178 E CB -0.155 29.554 29.700 0.015 0.000 0.750 178 E HN 0.289 nan 8.360 nan 0.000 0.458 179 A N 1.197 124.041 122.820 0.040 0.000 1.930 179 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 179 A C 2.154 179.788 177.584 0.084 0.000 1.175 179 A CA 0.947 53.018 52.037 0.056 0.000 0.627 179 A CB -0.422 18.597 19.000 0.030 0.000 0.815 179 A HN 0.232 nan 8.150 nan 0.000 0.443 180 L N 0.146 121.400 121.223 0.052 0.000 2.027 180 L HA -0.088 4.252 4.340 -0.001 0.000 0.206 180 L C 1.982 178.878 176.870 0.043 0.000 1.074 180 L CA 2.424 57.282 54.840 0.030 0.000 0.745 180 L CB -0.687 41.379 42.059 0.012 0.000 0.898 180 L HN 0.488 nan 8.230 nan 0.000 0.433 181 E N -1.876 118.361 120.200 0.061 0.000 2.338 181 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 181 E C 1.635 178.297 176.600 0.103 0.000 1.007 181 E CA 0.943 57.381 56.400 0.063 0.000 0.849 181 E CB -0.142 29.595 29.700 0.062 0.000 0.774 181 E HN 0.597 nan 8.360 nan 0.000 0.506 182 Y N -0.104 120.189 120.300 -0.011 0.000 2.448 182 Y HA 0.108 4.658 4.550 -0.001 0.000 0.289 182 Y C 1.544 177.434 175.900 -0.017 0.000 1.114 182 Y CA 1.224 59.318 58.100 -0.010 0.000 1.235 182 Y CB 0.824 39.281 38.460 -0.005 0.000 1.045 182 Y HN 0.054 nan 8.280 nan 0.000 0.554 183 G N -0.440 108.398 108.800 0.064 0.000 2.148 183 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.203 183 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.203 183 G C 0.840 175.753 174.900 0.023 0.000 0.993 183 G CA 0.312 45.403 45.100 -0.016 0.000 0.661 183 G HN 0.369 nan 8.290 nan 0.000 0.518 184 L N 0.170 121.453 121.223 0.100 0.000 2.240 184 L HA 0.374 4.714 4.340 -0.001 0.000 0.211 184 L C 1.700 178.572 176.870 0.004 0.000 1.106 184 L CA 1.451 56.335 54.840 0.074 0.000 0.793 184 L CB -0.188 41.935 42.059 0.107 0.000 0.927 184 L HN 0.639 nan 8.230 nan 0.000 0.446 185 I N -6.013 114.550 120.570 -0.013 0.000 3.174 185 I HA 0.358 4.528 4.170 -0.001 0.000 0.313 185 I C -0.390 175.666 176.117 -0.102 0.000 1.155 185 I CA -0.805 60.454 61.300 -0.068 0.000 0.977 185 I CB 1.997 39.968 38.000 -0.049 0.000 1.248 185 I HN -0.233 nan 8.210 nan 0.000 0.453 186 D N 0.709 120.993 120.400 -0.193 0.000 2.379 186 D HA 0.133 4.772 4.640 -0.001 0.000 0.218 186 D C 0.096 176.288 176.300 -0.181 0.000 1.006 186 D CA 0.862 54.742 54.000 -0.200 0.000 0.893 186 D CB 0.997 41.632 40.800 -0.274 0.000 1.019 186 D HN 0.500 nan 8.370 nan 0.000 0.503 187 K N 0.458 120.726 120.400 -0.221 0.000 2.551 187 K HA 0.408 4.727 4.320 -0.001 0.000 0.269 187 K C -1.750 174.872 176.600 0.036 0.000 0.949 187 K CA -0.565 55.675 56.287 -0.078 0.000 0.849 187 K CB 2.176 34.652 32.500 -0.040 0.000 1.411 187 K HN -0.229 nan 8.250 nan 0.000 0.432 188 I N 5.139 125.741 120.570 0.054 0.000 2.306 188 I HA 0.211 4.381 4.170 -0.001 0.000 0.288 188 I C -0.110 176.047 176.117 0.067 0.000 1.036 188 I CA -0.823 60.516 61.300 0.065 0.000 1.221 188 I CB 0.922 38.939 38.000 0.028 0.000 1.385 188 I HN 0.444 nan 8.210 nan 0.000 0.472 189 L N 6.374 127.653 121.223 0.094 0.000 2.453 189 L HA 0.165 4.505 4.340 -0.001 0.000 0.272 189 L C 0.952 177.826 176.870 0.006 0.000 1.182 189 L CA 0.424 55.283 54.840 0.033 0.000 0.858 189 L CB 0.677 42.732 42.059 -0.007 0.000 1.120 189 L HN 0.669 nan 8.230 nan 0.000 0.474 190 T N -0.570 113.956 114.554 -0.047 0.000 3.115 190 T HA 0.153 4.503 4.350 -0.001 0.000 0.256 190 T C 0.213 174.958 174.700 0.075 0.000 0.970 190 T CA 0.001 62.059 62.100 -0.071 0.000 1.010 190 T CB 0.232 68.933 68.868 -0.279 0.000 1.151 190 T HN 0.546 nan 8.240 nan 0.000 0.479 191 H N -0.482 118.604 119.070 0.027 0.000 2.621 191 H HA 0.588 5.144 4.556 -0.001 0.000 0.360 191 H C 1.396 176.735 175.328 0.019 0.000 1.163 191 H CA -0.578 55.482 56.048 0.021 0.000 1.194 191 H CB 1.738 31.513 29.762 0.022 0.000 1.649 191 H HN 0.032 nan 8.280 nan 0.000 0.532 192 L N 1.209 122.516 121.223 0.141 0.000 2.261 192 L HA -0.090 4.250 4.340 -0.001 0.000 0.216 192 L C 1.823 178.732 176.870 0.065 0.000 1.114 192 L CA 2.532 57.413 54.840 0.068 0.000 0.777 192 L CB -1.974 40.102 42.059 0.028 0.000 0.910 192 L HN 0.915 nan 8.230 nan 0.000 0.440 193 E N -1.484 118.774 120.200 0.098 0.000 2.476 193 E HA 0.264 4.614 4.350 -0.001 0.000 0.196 193 E C 1.694 178.358 176.600 0.106 0.000 1.029 193 E CA 0.985 57.438 56.400 0.090 0.000 0.896 193 E CB -1.637 28.110 29.700 0.079 0.000 1.012 193 E HN 1.169 nan 8.360 nan 0.000 0.475 194 H N -1.108 118.026 119.070 0.106 0.000 2.547 194 H HA 0.171 4.726 4.556 -0.001 0.000 0.266 194 H C 1.154 176.518 175.328 0.060 0.000 0.988 194 H CA 0.553 56.644 56.048 0.072 0.000 1.147 194 H CB -0.337 29.436 29.762 0.019 0.000 1.365 194 H HN 0.566 nan 8.280 nan 0.000 0.589 195 H N 0.045 119.075 119.070 -0.068 0.000 2.505 195 H HA 0.143 4.698 4.556 -0.001 0.000 0.355 195 H C 1.436 176.729 175.328 -0.059 0.000 1.179 195 H CA 0.200 56.127 56.048 -0.200 0.000 1.343 195 H CB 1.129 30.691 29.762 -0.333 0.000 1.501 195 H HN 0.736 nan 8.280 nan 0.000 0.569 196 H N 1.358 120.630 119.070 0.337 0.000 2.502 196 H HA -0.069 4.487 4.556 -0.001 0.000 0.283 196 H C 1.771 177.254 175.328 0.257 0.000 1.015 196 H CA 1.465 57.672 56.048 0.265 0.000 1.298 196 H CB -0.191 29.706 29.762 0.225 0.000 1.411 196 H HN 0.581 nan 8.280 nan 0.000 0.556 197 H N 0.972 119.969 119.070 -0.121 0.000 2.256 197 H HA -0.060 4.496 4.556 -0.001 0.000 0.301 197 H C 0.873 176.164 175.328 -0.061 0.000 1.062 197 H CA 1.726 57.689 56.048 -0.143 0.000 1.283 197 H CB -0.664 28.779 29.762 -0.531 0.000 1.379 197 H HN 0.676 nan 8.280 nan 0.000 0.493 198 H N 0.000 119.145 119.070 0.124 0.000 2.539 198 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 198 H CA 0.000 56.102 56.048 0.091 0.000 1.023 198 H CB 0.000 29.768 29.762 0.010 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496