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 3kth_1_G DATA FIRST_RESID 3 DATA SEQUENCE IPTVXXXXXX XXXXYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL E 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 0.000 176.121 176.117 0.006 0.000 1.063 3 I CA 0.000 61.335 61.300 0.059 0.000 1.566 3 I CB 0.000 nan 38.000 nan 0.000 1.214 4 P HA 0.636 nan 4.420 nan 0.000 0.276 4 P C 0.251 177.541 177.300 -0.017 0.000 1.235 4 P CA 0.556 63.640 63.100 -0.027 0.000 0.772 4 P CB 1.224 32.900 31.700 -0.040 0.000 0.871 5 T N 2.306 116.864 114.554 0.006 0.000 3.185 5 T HA 0.500 4.850 4.350 -0.001 0.000 0.287 5 T C 0.687 175.413 174.700 0.043 0.000 1.051 5 T CA -0.422 61.693 62.100 0.025 0.000 1.051 5 T CB -0.737 68.147 68.868 0.026 0.000 1.034 5 T HN 0.558 nan 8.240 nan 0.000 0.685 18 D N 0.543 120.963 120.400 0.034 0.000 10.441 18 D HA -0.192 4.447 4.640 -0.001 0.000 0.313 18 D C 0.434 176.726 176.300 -0.013 0.000 2.994 18 D CA 0.853 54.844 54.000 -0.014 0.000 2.691 18 D CB -0.315 40.453 40.800 -0.053 0.000 1.149 18 D HN 0.245 nan 8.370 nan 0.000 0.886 19 I N 3.517 124.036 120.570 -0.086 0.000 2.142 19 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 19 I C 1.705 177.733 176.117 -0.148 0.000 1.078 19 I CA 1.573 62.773 61.300 -0.167 0.000 1.343 19 I CB -0.855 36.930 38.000 -0.358 0.000 1.046 19 I HN 0.632 nan 8.210 nan 0.000 0.405 20 Y N 0.779 121.075 120.300 -0.008 0.000 2.256 20 Y HA -0.188 4.362 4.550 -0.001 0.000 0.288 20 Y C 2.923 178.814 175.900 -0.014 0.000 1.155 20 Y CA 1.414 59.509 58.100 -0.009 0.000 1.203 20 Y CB -0.987 37.463 38.460 -0.016 0.000 0.980 20 Y HN 0.119 nan 8.280 nan 0.000 0.530 21 S N -0.516 115.229 115.700 0.075 0.000 2.371 21 S HA -0.162 4.308 4.470 -0.001 0.000 0.224 21 S C 2.074 176.693 174.600 0.032 0.000 1.029 21 S CA 1.189 59.363 58.200 -0.043 0.000 0.978 21 S CB -0.209 62.825 63.200 -0.277 0.000 0.833 21 S HN 0.291 nan 8.310 nan 0.000 0.466 22 R N 1.371 121.943 120.500 0.121 0.000 2.096 22 R HA 0.072 4.411 4.340 -0.001 0.000 0.235 22 R C 1.884 178.281 176.300 0.162 0.000 1.127 22 R CA 1.091 57.355 56.100 0.274 0.000 0.968 22 R CB -0.940 29.521 30.300 0.269 0.000 0.861 22 R HN 0.297 nan 8.270 nan 0.000 0.440 23 L N 0.018 121.307 121.223 0.110 0.000 2.141 23 L HA 0.003 4.342 4.340 -0.001 0.000 0.209 23 L C 1.894 178.844 176.870 0.133 0.000 1.094 23 L CA 1.167 56.068 54.840 0.102 0.000 0.763 23 L CB -0.552 41.557 42.059 0.083 0.000 0.908 23 L HN 0.306 nan 8.230 nan 0.000 0.437 24 L N -0.729 120.579 121.223 0.141 0.000 2.201 24 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 24 L C 2.399 179.378 176.870 0.181 0.000 1.105 24 L CA 1.566 56.501 54.840 0.158 0.000 0.775 24 L CB -0.665 41.473 42.059 0.133 0.000 0.913 24 L HN 0.205 nan 8.230 nan 0.000 0.440 25 K N -0.655 119.853 120.400 0.180 0.000 2.147 25 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 25 K C 0.531 177.212 176.600 0.135 0.000 1.049 25 K CA 1.510 57.908 56.287 0.185 0.000 0.936 25 K CB 0.021 32.641 32.500 0.200 0.000 0.722 25 K HN 0.344 nan 8.250 nan 0.000 0.446 26 D N 0.539 121.011 120.400 0.119 0.000 2.336 26 D HA 0.060 4.700 4.640 -0.001 0.000 0.228 26 D C -0.569 175.789 176.300 0.097 0.000 1.120 26 D CA 0.129 54.185 54.000 0.093 0.000 0.839 26 D CB 0.195 41.045 40.800 0.084 0.000 0.932 26 D HN 0.124 nan 8.370 nan 0.000 0.509 27 R N -0.094 120.473 120.500 0.112 0.000 3.332 27 R HA -0.155 4.185 4.340 -0.001 0.000 0.263 27 R C -0.584 175.788 176.300 0.120 0.000 1.053 27 R CA 0.422 56.584 56.100 0.104 0.000 0.705 27 R CB -2.165 28.174 30.300 0.064 0.000 1.166 27 R HN 0.284 nan 8.270 nan 0.000 0.427 28 I N 1.241 121.902 120.570 0.152 0.000 2.466 28 I HA 0.433 4.602 4.170 -0.001 0.000 0.289 28 I C 0.350 176.585 176.117 0.197 0.000 1.026 28 I CA -0.868 60.549 61.300 0.196 0.000 1.078 28 I CB 1.893 40.041 38.000 0.246 0.000 1.249 28 I HN 0.038 nan 8.210 nan 0.000 0.429 29 I N 6.323 127.011 120.570 0.195 0.000 2.404 29 I HA 0.392 4.561 4.170 -0.001 0.000 0.293 29 I C -0.432 175.807 176.117 0.203 0.000 0.992 29 I CA -0.665 60.735 61.300 0.166 0.000 1.149 29 I CB 1.617 39.688 38.000 0.119 0.000 1.315 29 I HN 0.345 nan 8.210 nan 0.000 0.446 30 M N 7.343 127.042 119.600 0.166 0.000 2.101 30 M HA 0.337 4.817 4.480 -0.001 0.000 0.340 30 M C -0.909 175.430 176.300 0.066 0.000 1.057 30 M CA -0.747 54.651 55.300 0.163 0.000 0.984 30 M CB 1.327 34.049 32.600 0.203 0.000 1.560 30 M HN 0.296 nan 8.290 nan 0.000 0.435 31 L N 3.663 124.941 121.223 0.091 0.000 2.301 31 L HA 0.708 5.048 4.340 -0.001 0.000 0.278 31 L C 0.238 177.138 176.870 0.049 0.000 1.022 31 L CA 0.302 55.169 54.840 0.045 0.000 0.854 31 L CB 1.001 43.096 42.059 0.062 0.000 1.226 31 L HN 0.807 nan 8.230 nan 0.000 0.429 32 G N 2.661 111.466 108.800 0.009 0.000 4.959 32 G HA2 0.524 4.484 3.960 -0.001 0.000 0.297 32 G HA3 0.524 4.484 3.960 -0.001 0.000 0.297 32 G C -0.542 174.362 174.900 0.007 0.000 1.351 32 G CA 0.426 45.541 45.100 0.025 0.000 1.016 32 G HN 0.806 nan 8.290 nan 0.000 0.592 33 S N -1.297 114.406 115.700 0.005 0.000 2.661 33 S HA 0.801 5.270 4.470 -0.001 0.000 0.268 33 S C -0.049 174.556 174.600 0.009 0.000 1.162 33 S CA -0.285 57.916 58.200 0.001 0.000 0.817 33 S CB 1.064 64.252 63.200 -0.019 0.000 1.141 33 S HN 1.186 nan 8.310 nan 0.000 0.477 34 A N 0.341 123.166 122.820 0.008 0.000 2.429 34 A HA 0.632 4.952 4.320 -0.001 0.000 0.242 34 A C -0.065 177.524 177.584 0.009 0.000 1.088 34 A CA -0.454 51.590 52.037 0.012 0.000 0.784 34 A CB -0.487 18.520 19.000 0.010 0.000 1.038 34 A HN 0.744 nan 8.150 nan 0.000 0.501 35 I N 1.823 122.401 120.570 0.012 0.000 2.328 35 I HA 0.316 4.486 4.170 -0.001 0.000 0.287 35 I C -0.834 175.286 176.117 0.005 0.000 1.012 35 I CA -0.393 60.913 61.300 0.012 0.000 1.195 35 I CB 1.067 39.079 38.000 0.021 0.000 1.350 35 I HN 0.808 nan 8.210 nan 0.000 0.464 36 D N 3.119 123.519 120.400 0.001 0.000 2.531 36 D HA 0.229 4.868 4.640 -0.001 0.000 0.244 36 D C 0.313 176.611 176.300 -0.003 0.000 1.090 36 D CA -0.699 53.300 54.000 -0.003 0.000 0.989 36 D CB 0.864 41.661 40.800 -0.005 0.000 1.433 36 D HN 0.178 nan 8.370 nan 0.000 0.492 37 D N -0.317 120.080 120.400 -0.005 0.000 2.200 37 D HA -0.245 4.395 4.640 -0.001 0.000 0.192 37 D C 1.317 177.615 176.300 -0.003 0.000 1.008 37 D CA 1.266 55.263 54.000 -0.004 0.000 0.872 37 D CB -0.012 40.784 40.800 -0.007 0.000 0.923 37 D HN 0.447 nan 8.370 nan 0.000 0.447 38 N N 0.088 118.784 118.700 -0.006 0.000 2.080 38 N HA -0.107 4.632 4.740 -0.001 0.000 0.189 38 N C 1.949 177.452 175.510 -0.010 0.000 1.036 38 N CA 0.862 53.907 53.050 -0.009 0.000 0.846 38 N CB -0.141 38.338 38.487 -0.013 0.000 1.015 38 N HN 0.041 nan 8.380 nan 0.000 0.423 39 V N 1.952 121.859 119.914 -0.011 0.000 2.332 39 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 39 V C 2.539 178.634 176.094 0.000 0.000 1.055 39 V CA 1.867 64.160 62.300 -0.012 0.000 1.038 39 V CB -0.969 30.848 31.823 -0.011 0.000 0.651 39 V HN 0.366 nan 8.190 nan 0.000 0.450 40 A N -0.110 122.715 122.820 0.008 0.000 1.883 40 A HA -0.302 4.018 4.320 -0.001 0.000 0.217 40 A C 2.207 179.803 177.584 0.020 0.000 1.186 40 A CA 2.194 54.243 52.037 0.020 0.000 0.624 40 A CB -0.899 18.114 19.000 0.020 0.000 0.822 40 A HN 0.614 nan 8.150 nan 0.000 0.444 41 N N -0.476 118.231 118.700 0.011 0.000 2.149 41 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 41 N C 2.084 177.601 175.510 0.011 0.000 1.019 41 N CA 1.584 54.641 53.050 0.011 0.000 0.857 41 N CB -0.047 38.442 38.487 0.003 0.000 0.997 41 N HN 0.495 nan 8.380 nan 0.000 0.426 42 S N 0.760 116.461 115.700 0.002 0.000 2.345 42 S HA -0.006 4.464 4.470 -0.001 0.000 0.220 42 S C 2.106 176.713 174.600 0.012 0.000 1.031 42 S CA 0.587 58.784 58.200 -0.005 0.000 0.996 42 S CB -0.225 62.959 63.200 -0.025 0.000 0.882 42 S HN 0.282 nan 8.310 nan 0.000 0.445 43 I N 1.281 121.862 120.570 0.018 0.000 2.208 43 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 43 I C 2.303 178.454 176.117 0.056 0.000 1.097 43 I CA 0.977 62.299 61.300 0.037 0.000 1.363 43 I CB -0.391 37.633 38.000 0.039 0.000 1.051 43 I HN 0.220 nan 8.210 nan 0.000 0.413 44 V N 0.145 120.091 119.914 0.053 0.000 2.295 44 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 44 V C 2.522 178.664 176.094 0.080 0.000 1.049 44 V CA 2.188 64.528 62.300 0.068 0.000 1.024 44 V CB -0.523 31.334 31.823 0.058 0.000 0.648 44 V HN 0.385 nan 8.190 nan 0.000 0.447 45 S N -0.675 115.063 115.700 0.065 0.000 2.370 45 S HA -0.286 4.183 4.470 -0.001 0.000 0.226 45 S C 1.972 176.640 174.600 0.113 0.000 1.033 45 S CA 1.668 59.913 58.200 0.075 0.000 1.011 45 S CB -0.315 62.907 63.200 0.037 0.000 0.852 45 S HN 0.677 nan 8.310 nan 0.000 0.457 46 Q N 0.505 120.363 119.800 0.097 0.000 2.079 46 Q HA -0.006 4.334 4.340 -0.001 0.000 0.200 46 Q C 2.231 178.344 176.000 0.188 0.000 0.974 46 Q CA 1.025 56.915 55.803 0.146 0.000 0.840 46 Q CB -0.348 28.450 28.738 0.100 0.000 0.898 46 Q HN 0.466 nan 8.270 nan 0.000 0.430 47 L N 0.382 121.681 121.223 0.127 0.000 1.994 47 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 47 L C 2.382 179.313 176.870 0.102 0.000 1.071 47 L CA 1.072 55.974 54.840 0.102 0.000 0.745 47 L CB -0.506 41.602 42.059 0.083 0.000 0.892 47 L HN 0.282 nan 8.230 nan 0.000 0.431 48 L N -1.148 120.150 121.223 0.125 0.000 2.042 48 L HA -0.285 4.055 4.340 -0.001 0.000 0.210 48 L C 2.609 179.550 176.870 0.118 0.000 1.076 48 L CA 1.432 56.343 54.840 0.118 0.000 0.749 48 L CB -0.613 41.528 42.059 0.136 0.000 0.893 48 L HN 0.210 nan 8.230 nan 0.000 0.432 49 F N 0.780 120.747 119.950 0.028 0.000 2.075 49 F HA -0.231 4.295 4.527 -0.001 0.000 0.297 49 F C 2.237 178.048 175.800 0.019 0.000 1.113 49 F CA 1.561 59.574 58.000 0.023 0.000 1.218 49 F CB -0.341 38.673 39.000 0.022 0.000 0.984 49 F HN -0.134 nan 8.300 nan 0.000 0.472 50 L N 0.160 121.315 121.223 -0.113 0.000 2.079 50 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 50 L C 2.766 179.505 176.870 -0.219 0.000 1.081 50 L CA 1.231 55.934 54.840 -0.228 0.000 0.752 50 L CB -1.331 40.724 42.059 -0.007 0.000 0.896 50 L HN 0.306 nan 8.230 nan 0.000 0.433 51 A N -0.176 122.566 122.820 -0.130 0.000 2.015 51 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 51 A C 2.454 179.952 177.584 -0.144 0.000 1.163 51 A CA 1.502 53.468 52.037 -0.119 0.000 0.646 51 A CB -0.428 18.518 19.000 -0.089 0.000 0.806 51 A HN 0.409 nan 8.150 nan 0.000 0.448 52 A N -0.709 122.002 122.820 -0.181 0.000 2.021 52 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 52 A C 1.891 179.348 177.584 -0.212 0.000 1.163 52 A CA 1.125 53.064 52.037 -0.163 0.000 0.676 52 A CB -0.199 18.731 19.000 -0.118 0.000 0.818 52 A HN 0.400 nan 8.150 nan 0.000 0.453 53 E N -0.245 119.747 120.200 -0.347 0.000 2.107 53 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 53 E C -0.384 176.114 176.600 -0.170 0.000 0.982 53 E CA 0.910 57.129 56.400 -0.302 0.000 0.809 53 E CB 0.137 29.566 29.700 -0.450 0.000 0.756 53 E HN 0.503 nan 8.360 nan 0.000 0.459 54 D N -1.147 119.161 120.400 -0.152 0.000 2.362 54 D HA 0.043 4.682 4.640 -0.001 0.000 0.228 54 D C -2.371 173.874 176.300 -0.092 0.000 1.326 54 D CA -1.065 52.876 54.000 -0.098 0.000 0.927 54 D CB 1.144 41.899 40.800 -0.076 0.000 1.501 54 D HN -0.168 nan 8.370 nan 0.000 0.519 55 P HA -0.019 nan 4.420 nan 0.000 0.239 55 P C 0.670 177.927 177.300 -0.072 0.000 1.184 55 P CA 0.480 63.527 63.100 -0.089 0.000 0.760 55 P CB 0.802 32.446 31.700 -0.093 0.000 0.884 56 E N 0.394 120.559 120.200 -0.059 0.000 2.132 56 E HA 0.080 4.430 4.350 -0.001 0.000 0.193 56 E C 0.749 177.326 176.600 -0.038 0.000 0.951 56 E CA 0.466 56.838 56.400 -0.046 0.000 0.843 56 E CB -0.114 29.563 29.700 -0.038 0.000 0.807 56 E HN 0.365 nan 8.360 nan 0.000 0.467 57 K N 1.951 122.329 120.400 -0.037 0.000 2.355 57 K HA 0.055 4.375 4.320 -0.001 0.000 0.270 57 K C 0.569 177.156 176.600 -0.022 0.000 1.003 57 K CA 0.031 56.303 56.287 -0.025 0.000 0.957 57 K CB 0.821 33.308 32.500 -0.021 0.000 0.939 57 K HN 0.062 nan 8.250 nan 0.000 0.482 58 E N 2.227 122.421 120.200 -0.010 0.000 2.408 58 E HA 0.112 4.462 4.350 -0.001 0.000 0.259 58 E C -0.654 175.949 176.600 0.005 0.000 1.110 58 E CA -0.107 56.290 56.400 -0.004 0.000 0.929 58 E CB 0.612 30.316 29.700 0.008 0.000 0.971 58 E HN 0.333 nan 8.360 nan 0.000 0.438 59 I N 1.564 122.137 120.570 0.006 0.000 2.608 59 I HA 0.190 4.360 4.170 -0.001 0.000 0.295 59 I C -0.746 175.380 176.117 0.016 0.000 1.049 59 I CA -0.681 60.630 61.300 0.019 0.000 1.063 59 I CB 2.284 40.294 38.000 0.017 0.000 1.248 59 I HN 0.299 nan 8.210 nan 0.000 0.424 60 S N 5.642 121.360 115.700 0.029 0.000 2.478 60 S HA 0.536 5.006 4.470 -0.001 0.000 0.312 60 S C -0.737 173.860 174.600 -0.005 0.000 1.094 60 S CA -0.427 57.761 58.200 -0.020 0.000 1.081 60 S CB 1.597 64.775 63.200 -0.037 0.000 1.007 60 S HN 0.401 nan 8.310 nan 0.000 0.475 61 L N 4.873 126.060 121.223 -0.059 0.000 2.337 61 L HA 0.501 4.841 4.340 -0.001 0.000 0.269 61 L C -1.467 175.387 176.870 -0.027 0.000 1.018 61 L CA -0.408 54.438 54.840 0.010 0.000 0.876 61 L CB -0.219 41.854 42.059 0.023 0.000 1.236 61 L HN 0.568 nan 8.230 nan 0.000 0.436 62 Y N 4.911 125.256 120.300 0.075 0.000 2.497 62 Y HA 0.375 4.925 4.550 -0.000 0.000 0.334 62 Y C 0.345 176.285 175.900 0.067 0.000 1.199 62 Y CA 0.469 58.615 58.100 0.075 0.000 1.425 62 Y CB 0.653 39.160 38.460 0.078 0.000 1.291 62 Y HN 0.408 nan 8.280 nan 0.000 0.562 63 I N 3.320 124.005 120.570 0.192 0.000 2.478 63 I HA 0.232 4.402 4.170 -0.001 0.000 0.287 63 I C -0.799 175.391 176.117 0.122 0.000 1.042 63 I CA -0.683 60.697 61.300 0.132 0.000 1.067 63 I CB 1.710 39.764 38.000 0.089 0.000 1.233 63 I HN 0.557 nan 8.210 nan 0.000 0.431 64 N N 4.292 123.054 118.700 0.103 0.000 2.707 64 N HA 0.289 5.028 4.740 -0.001 0.000 0.249 64 N C -1.597 173.951 175.510 0.063 0.000 1.299 64 N CA -0.177 52.922 53.050 0.083 0.000 0.769 64 N CB 1.248 39.786 38.487 0.085 0.000 1.236 64 N HN 0.561 nan 8.380 nan 0.000 0.524 65 S N 1.941 117.674 115.700 0.055 0.000 2.549 65 S HA 0.635 5.105 4.470 -0.001 0.000 0.280 65 S C -2.315 172.305 174.600 0.034 0.000 1.109 65 S CA -1.356 56.869 58.200 0.043 0.000 0.905 65 S CB 1.733 64.959 63.200 0.043 0.000 1.081 65 S HN 0.311 nan 8.310 nan 0.000 0.477 66 P HA 0.294 nan 4.420 nan 0.000 0.249 66 P C 0.836 178.139 177.300 0.005 0.000 1.229 66 P CA 0.842 63.954 63.100 0.019 0.000 0.788 66 P CB -0.189 31.527 31.700 0.027 0.000 1.072 67 G N -1.269 107.540 108.800 0.015 0.000 2.396 67 G HA2 0.303 4.262 3.960 -0.001 0.000 0.254 67 G HA3 0.303 4.262 3.960 -0.001 0.000 0.254 67 G C -0.348 174.566 174.900 0.023 0.000 1.248 67 G CA -0.416 44.695 45.100 0.019 0.000 1.033 67 G HN 0.571 nan 8.290 nan 0.000 0.502 68 G N -1.657 107.156 108.800 0.022 0.000 2.452 68 G HA2 0.624 4.583 3.960 -0.001 0.000 0.224 68 G HA3 0.624 4.583 3.960 -0.001 0.000 0.224 68 G C -0.035 174.863 174.900 -0.004 0.000 1.208 68 G CA 0.857 45.963 45.100 0.011 0.000 0.946 68 G HN 2.188 nan 8.290 nan 0.000 0.481 69 S N -0.349 115.342 115.700 -0.013 0.000 2.531 69 S HA 0.331 4.800 4.470 -0.001 0.000 0.279 69 S C 1.690 176.259 174.600 -0.052 0.000 1.305 69 S CA -0.289 57.894 58.200 -0.029 0.000 1.058 69 S CB 0.481 63.667 63.200 -0.024 0.000 0.899 69 S HN 0.494 nan 8.310 nan 0.000 0.493 70 I N 4.842 125.366 120.570 -0.077 0.000 2.208 70 I HA -0.165 4.005 4.170 -0.001 0.000 0.245 70 I C 2.877 178.929 176.117 -0.108 0.000 1.097 70 I CA 2.223 63.447 61.300 -0.126 0.000 1.363 70 I CB -0.945 36.969 38.000 -0.143 0.000 1.051 70 I HN 0.938 nan 8.210 nan 0.000 0.413 71 T N -1.252 113.259 114.554 -0.071 0.000 2.737 71 T HA -0.112 4.237 4.350 -0.001 0.000 0.265 71 T C 2.079 176.763 174.700 -0.026 0.000 1.038 71 T CA 1.076 63.146 62.100 -0.049 0.000 1.144 71 T CB -0.777 68.069 68.868 -0.037 0.000 0.866 71 T HN 0.267 nan 8.240 nan 0.000 0.434 72 A N 1.730 124.538 122.820 -0.020 0.000 1.948 72 A HA 0.166 4.486 4.320 -0.001 0.000 0.220 72 A C 2.707 180.301 177.584 0.016 0.000 1.177 72 A CA 2.003 54.039 52.037 -0.001 0.000 0.636 72 A CB -1.707 17.292 19.000 -0.002 0.000 0.815 72 A HN 0.680 nan 8.150 nan 0.000 0.449 73 G N -0.869 107.931 108.800 0.000 0.000 2.453 73 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.215 73 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.215 73 G C 1.474 176.423 174.900 0.081 0.000 1.201 73 G CA 1.282 46.400 45.100 0.030 0.000 0.784 73 G HN 0.325 nan 8.290 nan 0.000 0.545 74 M N 1.460 121.073 119.600 0.022 0.000 2.144 74 M HA -0.032 4.447 4.480 -0.001 0.000 0.260 74 M C 2.953 179.342 176.300 0.149 0.000 1.067 74 M CA 1.119 56.470 55.300 0.085 0.000 1.095 74 M CB -1.522 31.070 32.600 -0.014 0.000 1.365 74 M HN 0.330 nan 8.290 nan 0.000 0.406 75 A N 0.948 123.817 122.820 0.081 0.000 1.865 75 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 75 A C 2.188 179.833 177.584 0.102 0.000 1.191 75 A CA 1.621 53.700 52.037 0.070 0.000 0.623 75 A CB -0.692 18.331 19.000 0.038 0.000 0.826 75 A HN 0.393 nan 8.150 nan 0.000 0.444 76 I N -1.680 118.959 120.570 0.114 0.000 2.127 76 I HA -0.252 3.917 4.170 -0.001 0.000 0.241 76 I C 2.400 178.608 176.117 0.151 0.000 1.075 76 I CA 1.895 63.267 61.300 0.119 0.000 1.334 76 I CB -1.696 36.376 38.000 0.119 0.000 1.040 76 I HN 0.556 nan 8.210 nan 0.000 0.405 77 Y N 2.481 122.839 120.300 0.096 0.000 1.993 77 Y HA -0.370 4.180 4.550 -0.001 0.000 0.267 77 Y C 2.460 178.419 175.900 0.098 0.000 1.155 77 Y CA 2.373 60.545 58.100 0.120 0.000 1.105 77 Y CB -0.566 38.008 38.460 0.190 0.000 0.960 77 Y HN 0.205 nan 8.280 nan 0.000 0.486 78 D N -0.715 119.850 120.400 0.274 0.000 2.149 78 D HA -0.200 4.440 4.640 -0.001 0.000 0.194 78 D C 2.180 178.522 176.300 0.071 0.000 1.001 78 D CA 2.203 56.287 54.000 0.141 0.000 0.849 78 D CB -0.709 40.180 40.800 0.148 0.000 0.939 78 D HN 0.458 nan 8.370 nan 0.000 0.449 79 T N 0.427 115.034 114.554 0.089 0.000 2.759 79 T HA -0.143 4.207 4.350 -0.001 0.000 0.269 79 T C 2.091 176.859 174.700 0.113 0.000 1.042 79 T CA 1.009 63.194 62.100 0.142 0.000 1.140 79 T CB -0.156 68.782 68.868 0.116 0.000 0.864 79 T HN 0.184 nan 8.240 nan 0.000 0.455 80 M N 0.703 120.308 119.600 0.008 0.000 2.086 80 M HA -0.104 4.375 4.480 -0.001 0.000 0.261 80 M C 2.622 178.873 176.300 -0.081 0.000 1.067 80 M CA 1.402 56.671 55.300 -0.052 0.000 1.116 80 M CB -0.306 32.225 32.600 -0.115 0.000 1.348 80 M HN 0.132 nan 8.290 nan 0.000 0.407 81 Q N -0.675 119.039 119.800 -0.144 0.000 2.172 81 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 81 Q C 1.961 177.982 176.000 0.034 0.000 0.964 81 Q CA 1.270 57.005 55.803 -0.112 0.000 0.855 81 Q CB -0.484 28.138 28.738 -0.195 0.000 0.918 81 Q HN 0.473 nan 8.270 nan 0.000 0.444 82 F N 2.600 122.506 119.950 -0.074 0.000 2.084 82 F HA -0.050 4.477 4.527 -0.001 0.000 0.296 82 F C 1.368 177.148 175.800 -0.032 0.000 1.111 82 F CA 0.191 58.169 58.000 -0.036 0.000 1.224 82 F CB -0.319 38.672 39.000 -0.016 0.000 0.991 82 F HN -0.032 nan 8.300 nan 0.000 0.471 83 I N -0.171 120.293 120.570 -0.177 0.000 2.892 83 I HA 0.033 4.203 4.170 -0.001 0.000 0.287 83 I C 1.564 177.548 176.117 -0.222 0.000 1.205 83 I CA -0.358 60.765 61.300 -0.294 0.000 1.409 83 I CB 0.566 38.494 38.000 -0.120 0.000 1.367 83 I HN 0.045 nan 8.210 nan 0.000 0.597 84 K N 3.857 124.125 120.400 -0.219 0.000 2.025 84 K HA 0.117 4.436 4.320 -0.001 0.000 0.207 84 K C -1.595 174.943 176.600 -0.103 0.000 1.049 84 K CA 0.716 56.912 56.287 -0.152 0.000 0.933 84 K CB -1.319 31.097 32.500 -0.139 0.000 0.714 84 K HN 0.614 nan 8.250 nan 0.000 0.438 85 P HA -0.039 nan 4.420 nan 0.000 0.267 85 P C -1.116 176.149 177.300 -0.058 0.000 1.201 85 P CA 0.515 63.576 63.100 -0.065 0.000 0.775 85 P CB 0.527 32.193 31.700 -0.057 0.000 0.854 86 K N 1.166 121.538 120.400 -0.045 0.000 2.227 86 K HA 0.333 4.653 4.320 -0.001 0.000 0.280 86 K C -0.794 175.784 176.600 -0.037 0.000 1.041 86 K CA -0.687 55.573 56.287 -0.045 0.000 0.905 86 K CB 0.846 33.323 32.500 -0.038 0.000 1.068 86 K HN 0.162 nan 8.250 nan 0.000 0.470 87 V N 2.789 122.675 119.914 -0.046 0.000 2.385 87 V HA 0.067 4.187 4.120 -0.001 0.000 0.269 87 V C 0.250 176.316 176.094 -0.046 0.000 1.043 87 V CA -0.375 61.903 62.300 -0.037 0.000 0.906 87 V CB 1.197 32.998 31.823 -0.037 0.000 0.995 87 V HN 0.732 nan 8.190 nan 0.000 0.467 88 S N 4.469 120.151 115.700 -0.031 0.000 2.525 88 S HA 0.598 5.068 4.470 -0.001 0.000 0.278 88 S C 0.140 174.707 174.600 -0.056 0.000 1.234 88 S CA -0.411 57.769 58.200 -0.033 0.000 1.058 88 S CB 0.894 64.125 63.200 0.051 0.000 0.983 88 S HN 0.962 nan 8.310 nan 0.000 0.495 89 T N 2.236 116.742 114.554 -0.080 0.000 2.855 89 T HA 0.736 5.086 4.350 -0.001 0.000 0.281 89 T C -0.739 173.925 174.700 -0.060 0.000 1.007 89 T CA -0.756 61.298 62.100 -0.077 0.000 1.009 89 T CB 0.837 69.673 68.868 -0.053 0.000 0.983 89 T HN 0.376 nan 8.240 nan 0.000 0.455 90 I N 2.230 122.740 120.570 -0.101 0.000 2.468 90 I HA 0.312 4.482 4.170 -0.001 0.000 0.284 90 I C 0.143 176.288 176.117 0.046 0.000 1.038 90 I CA -0.741 60.535 61.300 -0.041 0.000 1.083 90 I CB 1.419 39.276 38.000 -0.238 0.000 1.223 90 I HN 0.940 nan 8.210 nan 0.000 0.443 91 C N 7.900 127.245 119.300 0.076 0.000 2.540 91 C HA 0.509 4.969 4.460 -0.001 0.000 0.377 91 C C 0.318 175.383 174.990 0.124 0.000 1.274 91 C CA -0.455 58.619 59.018 0.092 0.000 1.718 91 C CB -1.230 26.551 27.740 0.069 0.000 2.391 91 C HN 0.773 nan 8.230 nan 0.000 0.565 92 I N 7.856 128.519 120.570 0.155 0.000 2.355 92 I HA 0.573 4.743 4.170 -0.001 0.000 0.288 92 I C 0.932 177.114 176.117 0.109 0.000 0.999 92 I CA 1.234 62.626 61.300 0.154 0.000 1.163 92 I CB 0.758 38.888 38.000 0.216 0.000 1.316 92 I HN 1.014 nan 8.210 nan 0.000 0.454 93 G N 6.894 115.745 108.800 0.085 0.000 5.259 93 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.288 93 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.288 93 G C -0.225 174.716 174.900 0.068 0.000 1.534 93 G CA 0.517 45.657 45.100 0.068 0.000 1.031 93 G HN 0.773 nan 8.290 nan 0.000 0.724 94 M N 0.459 120.101 119.600 0.071 0.000 2.365 94 M HA 0.818 5.298 4.480 -0.001 0.000 0.288 94 M C -1.281 175.055 176.300 0.061 0.000 1.152 94 M CA 0.130 55.472 55.300 0.069 0.000 0.948 94 M CB 1.918 34.562 32.600 0.073 0.000 1.729 94 M HN 2.098 nan 8.290 nan 0.000 0.487 95 A N 3.514 126.363 122.820 0.049 0.000 2.457 95 A HA 0.982 5.302 4.320 -0.001 0.000 0.283 95 A C -1.137 176.445 177.584 -0.003 0.000 1.166 95 A CA 0.028 52.086 52.037 0.035 0.000 0.740 95 A CB 0.534 19.561 19.000 0.044 0.000 1.181 95 A HN 1.489 nan 8.150 nan 0.000 0.446 96 A N 1.620 124.425 122.820 -0.026 0.000 2.435 96 A HA 0.942 5.261 4.320 -0.001 0.000 0.296 96 A C 0.727 178.257 177.584 -0.091 0.000 1.147 96 A CA 0.282 52.251 52.037 -0.114 0.000 0.775 96 A CB 0.841 19.738 19.000 -0.172 0.000 1.340 96 A HN 2.450 nan 8.150 nan 0.000 0.427 97 S N -0.967 114.631 115.700 -0.170 0.000 3.711 97 S HA -0.265 4.204 4.470 -0.001 0.000 0.625 97 S C 1.636 176.268 174.600 0.054 0.000 2.458 97 S CA 1.591 59.779 58.200 -0.019 0.000 4.059 97 S CB -0.966 62.271 63.200 0.061 0.000 0.257 97 S HN 0.995 nan 8.310 nan 0.000 0.974 98 M N 1.224 120.848 119.600 0.039 0.000 2.192 98 M HA -0.124 4.355 4.480 -0.001 0.000 0.259 98 M C 2.326 178.713 176.300 0.144 0.000 1.071 98 M CA 2.359 57.694 55.300 0.058 0.000 1.082 98 M CB -2.480 30.122 32.600 0.004 0.000 1.373 98 M HN 0.780 nan 8.290 nan 0.000 0.408 99 G N -0.109 108.743 108.800 0.088 0.000 2.446 99 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.217 99 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.217 99 G C 1.683 176.644 174.900 0.103 0.000 1.168 99 G CA 1.560 46.712 45.100 0.086 0.000 0.771 99 G HN 0.569 nan 8.290 nan 0.000 0.551 100 A N 0.211 123.082 122.820 0.086 0.000 1.883 100 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 100 A C 2.191 179.853 177.584 0.130 0.000 1.186 100 A CA 1.614 53.696 52.037 0.075 0.000 0.624 100 A CB -0.634 18.386 19.000 0.034 0.000 0.822 100 A HN 0.323 nan 8.150 nan 0.000 0.444 101 F N 0.490 120.452 119.950 0.020 0.000 2.043 101 F HA -0.237 4.289 4.527 -0.001 0.000 0.297 101 F C 2.126 177.982 175.800 0.093 0.000 1.121 101 F CA 2.128 60.152 58.000 0.041 0.000 1.199 101 F CB -0.400 38.610 39.000 0.017 0.000 0.968 101 F HN 0.148 nan 8.300 nan 0.000 0.478 102 L N -0.683 120.727 121.223 0.312 0.000 2.079 102 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 102 L C 2.412 179.339 176.870 0.095 0.000 1.081 102 L CA 0.984 55.957 54.840 0.221 0.000 0.752 102 L CB -0.876 41.294 42.059 0.184 0.000 0.896 102 L HN 0.268 nan 8.230 nan 0.000 0.433 103 L N 0.406 121.669 121.223 0.066 0.000 2.042 103 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 103 L C 2.556 179.411 176.870 -0.025 0.000 1.076 103 L CA 2.107 56.957 54.840 0.017 0.000 0.749 103 L CB -0.665 41.407 42.059 0.021 0.000 0.893 103 L HN 0.152 nan 8.230 nan 0.000 0.432 104 A N -0.930 121.864 122.820 -0.043 0.000 2.066 104 A HA 0.121 4.441 4.320 -0.001 0.000 0.218 104 A C 2.304 179.836 177.584 -0.088 0.000 1.157 104 A CA 1.143 53.126 52.037 -0.091 0.000 0.670 104 A CB -0.876 18.032 19.000 -0.153 0.000 0.804 104 A HN 0.549 nan 8.150 nan 0.000 0.453 105 A N -0.067 122.730 122.820 -0.039 0.000 2.167 105 A HA 0.404 4.724 4.320 -0.001 0.000 0.214 105 A C 1.518 179.048 177.584 -0.091 0.000 1.151 105 A CA 0.668 52.696 52.037 -0.016 0.000 0.735 105 A CB -0.994 18.055 19.000 0.082 0.000 0.802 105 A HN 0.713 nan 8.150 nan 0.000 0.467 106 G N 0.079 108.833 108.800 -0.078 0.000 2.559 106 G HA2 0.295 4.255 3.960 -0.001 0.000 0.235 106 G HA3 0.295 4.255 3.960 -0.001 0.000 0.235 106 G C -0.005 174.828 174.900 -0.111 0.000 1.266 106 G CA -0.036 45.006 45.100 -0.096 0.000 0.847 106 G HN 0.388 nan 8.290 nan 0.000 0.583 107 E N 0.516 120.653 120.200 -0.106 0.000 2.729 107 E HA -0.013 4.336 4.350 -0.001 0.000 0.246 107 E C 0.560 177.092 176.600 -0.114 0.000 0.984 107 E CA 0.096 56.438 56.400 -0.097 0.000 0.951 107 E CB 0.287 29.940 29.700 -0.078 0.000 0.914 107 E HN 0.301 nan 8.360 nan 0.000 0.509 108 K N 3.470 123.811 120.400 -0.097 0.000 2.473 108 K HA 0.161 4.481 4.320 -0.001 0.000 0.277 108 K C 1.020 177.557 176.600 -0.105 0.000 1.052 108 K CA 1.570 57.798 56.287 -0.099 0.000 1.114 108 K CB -0.152 32.306 32.500 -0.071 0.000 0.869 108 K HN 0.741 nan 8.250 nan 0.000 0.481 109 G N 3.452 112.168 108.800 -0.139 0.000 2.232 109 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.226 109 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.226 109 G C 0.251 175.014 174.900 -0.228 0.000 0.996 109 G CA 0.251 45.272 45.100 -0.131 0.000 0.626 109 G HN 0.562 nan 8.290 nan 0.000 0.509 110 K N 0.243 120.443 120.400 -0.334 0.000 2.792 110 K HA 0.295 4.615 4.320 -0.001 0.000 0.207 110 K C 0.253 176.343 176.600 -0.850 0.000 1.103 110 K CA -0.400 55.538 56.287 -0.582 0.000 1.048 110 K CB 0.768 33.183 32.500 -0.142 0.000 0.777 110 K HN 0.194 nan 8.250 nan 0.000 0.468 111 R N 1.209 121.253 120.500 -0.760 0.000 2.278 111 R HA 0.275 4.614 4.340 -0.001 0.000 0.322 111 R C -0.858 175.136 176.300 -0.509 0.000 1.058 111 R CA -0.417 55.395 56.100 -0.479 0.000 0.991 111 R CB 0.370 30.522 30.300 -0.246 0.000 1.140 111 R HN 0.072 nan 8.270 nan 0.000 0.518 112 Y N 0.680 120.956 120.300 -0.040 0.000 2.545 112 Y HA 0.773 5.323 4.550 -0.001 0.000 0.324 112 Y C 0.509 176.402 175.900 -0.011 0.000 1.220 112 Y CA -1.128 56.958 58.100 -0.024 0.000 1.290 112 Y CB 1.392 39.834 38.460 -0.031 0.000 1.355 112 Y HN 0.462 nan 8.280 nan 0.000 0.516 113 A N 0.660 123.597 122.820 0.194 0.000 2.577 113 A HA 0.598 4.917 4.320 -0.001 0.000 0.297 113 A C -1.621 176.031 177.584 0.113 0.000 1.060 113 A CA -0.805 51.306 52.037 0.123 0.000 0.697 113 A CB 0.863 19.914 19.000 0.085 0.000 1.281 113 A HN 0.668 nan 8.150 nan 0.000 0.402 114 L N 1.987 123.270 121.223 0.101 0.000 2.439 114 L HA 0.278 4.618 4.340 -0.001 0.000 0.261 114 L C -1.351 175.558 176.870 0.065 0.000 1.153 114 L CA -1.856 53.033 54.840 0.081 0.000 0.808 114 L CB 0.725 42.834 42.059 0.083 0.000 1.126 114 L HN 0.513 nan 8.230 nan 0.000 0.460 115 P HA -0.227 nan 4.420 nan 0.000 0.219 115 P C 0.306 177.630 177.300 0.041 0.000 1.159 115 P CA 1.786 64.911 63.100 0.042 0.000 0.944 115 P CB 0.067 31.787 31.700 0.034 0.000 0.792 116 N N -1.716 117.008 118.700 0.040 0.000 2.313 116 N HA 0.095 4.834 4.740 -0.001 0.000 0.207 116 N C -0.105 175.431 175.510 0.044 0.000 1.141 116 N CA 0.020 53.092 53.050 0.037 0.000 0.830 116 N CB -0.171 38.334 38.487 0.029 0.000 1.008 116 N HN 0.048 nan 8.380 nan 0.000 0.481 117 S N 0.652 116.384 115.700 0.054 0.000 2.580 117 S HA 0.057 4.526 4.470 -0.001 0.000 0.266 117 S C 0.265 174.900 174.600 0.059 0.000 1.354 117 S CA -0.049 58.188 58.200 0.061 0.000 1.008 117 S CB 0.928 64.170 63.200 0.070 0.000 0.898 117 S HN 0.311 nan 8.310 nan 0.000 0.555 118 E N 0.214 120.454 120.200 0.067 0.000 2.314 118 E HA 0.594 4.944 4.350 -0.001 0.000 0.272 118 E C -1.970 174.675 176.600 0.075 0.000 0.884 118 E CA -0.582 55.867 56.400 0.080 0.000 0.753 118 E CB 1.507 31.266 29.700 0.099 0.000 1.213 118 E HN 0.334 nan 8.360 nan 0.000 0.432 119 V N 4.533 124.483 119.914 0.061 0.000 2.638 119 V HA 0.499 4.618 4.120 -0.001 0.000 0.306 119 V C -0.561 175.494 176.094 -0.066 0.000 1.052 119 V CA -0.786 61.518 62.300 0.006 0.000 0.885 119 V CB 1.899 33.719 31.823 -0.005 0.000 0.999 119 V HN 0.715 nan 8.190 nan 0.000 0.424 120 M N 7.062 126.557 119.600 -0.176 0.000 2.327 120 M HA 0.679 5.159 4.480 -0.001 0.000 0.298 120 M C -1.482 174.603 176.300 -0.360 0.000 1.065 120 M CA -0.537 54.504 55.300 -0.432 0.000 0.916 120 M CB 1.853 33.919 32.600 -0.890 0.000 1.630 120 M HN 0.792 nan 8.290 nan 0.000 0.442 121 I N 2.178 122.551 120.570 -0.327 0.000 2.740 121 I HA 0.821 4.991 4.170 -0.001 0.000 0.303 121 I C -1.183 174.873 176.117 -0.102 0.000 1.044 121 I CA -0.550 60.648 61.300 -0.170 0.000 1.064 121 I CB 2.503 40.456 38.000 -0.079 0.000 1.249 121 I HN 0.958 nan 8.210 nan 0.000 0.433 122 H N 1.839 120.850 119.070 -0.098 0.000 2.935 122 H HA 0.306 4.862 4.556 -0.001 0.000 0.297 122 H C -1.815 173.480 175.328 -0.055 0.000 1.423 122 H CA -1.222 54.775 56.048 -0.086 0.000 1.161 122 H CB 1.168 30.864 29.762 -0.110 0.000 1.841 122 H HN 0.844 nan 8.280 nan 0.000 0.506 123 Q N 0.907 120.658 119.800 -0.080 0.000 2.368 123 Q HA 0.427 4.767 4.340 -0.001 0.000 0.237 123 Q C -2.497 173.279 176.000 -0.373 0.000 0.987 123 Q CA -1.754 53.952 55.803 -0.162 0.000 0.896 123 Q CB 0.691 29.364 28.738 -0.107 0.000 1.241 123 Q HN 0.365 nan 8.270 nan 0.000 0.485 124 P HA 0.007 nan 4.420 nan 0.000 0.267 124 P C -1.093 176.069 177.300 -0.229 0.000 1.200 124 P CA 0.288 63.246 63.100 -0.236 0.000 0.772 124 P CB 0.419 32.028 31.700 -0.152 0.000 0.855 125 L N 1.637 122.744 121.223 -0.192 0.000 2.342 125 L HA 0.865 5.204 4.340 -0.001 0.000 0.271 125 L C 0.855 177.674 176.870 -0.085 0.000 1.008 125 L CA -0.166 54.594 54.840 -0.133 0.000 0.818 125 L CB 2.096 44.088 42.059 -0.111 0.000 1.296 125 L HN 0.565 nan 8.230 nan 0.000 0.427 126 G N 0.368 109.129 108.800 -0.065 0.000 2.570 126 G HA2 0.690 4.649 3.960 -0.001 0.000 0.310 126 G HA3 0.690 4.649 3.960 -0.001 0.000 0.310 126 G C -1.546 173.331 174.900 -0.037 0.000 1.266 126 G CA -0.074 44.996 45.100 -0.049 0.000 0.825 126 G HN 0.851 nan 8.290 nan 0.000 0.483 127 G N -1.530 107.251 108.800 -0.032 0.000 2.732 127 G HA2 0.805 4.764 3.960 -0.001 0.000 0.296 127 G HA3 0.805 4.764 3.960 -0.001 0.000 0.296 127 G C -0.920 173.966 174.900 -0.023 0.000 1.448 127 G CA 0.644 45.729 45.100 -0.025 0.000 0.911 127 G HN 1.683 nan 8.290 nan 0.000 0.528 128 A N 0.417 123.225 122.820 -0.020 0.000 2.354 128 A HA 0.956 5.275 4.320 -0.001 0.000 0.321 128 A C -0.629 176.947 177.584 -0.014 0.000 1.125 128 A CA -0.789 51.237 52.037 -0.018 0.000 0.799 128 A CB 2.374 21.364 19.000 -0.018 0.000 1.293 128 A HN 0.992 nan 8.150 nan 0.000 0.452 129 Q N -0.314 119.478 119.800 -0.013 0.000 2.364 129 Q HA 0.533 4.873 4.340 -0.001 0.000 0.251 129 Q C -0.390 175.604 176.000 -0.010 0.000 0.927 129 Q CA 0.747 56.544 55.803 -0.011 0.000 0.924 129 Q CB 1.333 30.064 28.738 -0.010 0.000 1.419 129 Q HN 2.441 nan 8.270 nan 0.000 0.427 130 G N 2.303 111.098 108.800 -0.009 0.000 2.236 130 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.231 130 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.231 130 G C -1.269 173.626 174.900 -0.008 0.000 1.334 130 G CA -0.683 44.412 45.100 -0.008 0.000 1.137 130 G HN 0.567 nan 8.290 nan 0.000 0.482 131 Q N 0.232 120.027 119.800 -0.008 0.000 2.394 131 Q HA 0.497 4.837 4.340 -0.001 0.000 0.248 131 Q C 1.769 177.764 176.000 -0.008 0.000 0.992 131 Q CA 0.091 55.890 55.803 -0.007 0.000 0.888 131 Q CB 1.393 30.126 28.738 -0.007 0.000 1.257 131 Q HN 1.112 nan 8.270 nan 0.000 0.462 132 A N 2.200 125.016 122.820 -0.008 0.000 1.896 132 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 132 A C 2.081 179.660 177.584 -0.009 0.000 1.206 132 A CA 2.639 54.672 52.037 -0.008 0.000 0.647 132 A CB -1.160 17.836 19.000 -0.007 0.000 0.828 132 A HN 0.874 nan 8.150 nan 0.000 0.455 133 T N -0.437 114.112 114.554 -0.008 0.000 2.580 133 T HA -0.219 4.131 4.350 -0.001 0.000 0.265 133 T C 1.782 176.476 174.700 -0.010 0.000 1.063 133 T CA 1.878 63.972 62.100 -0.009 0.000 1.170 133 T CB -0.431 68.432 68.868 -0.008 0.000 0.863 133 T HN 0.669 nan 8.240 nan 0.000 0.418 134 E N 0.199 120.393 120.200 -0.010 0.000 2.114 134 E HA -0.160 4.189 4.350 -0.001 0.000 0.199 134 E C 2.153 178.746 176.600 -0.013 0.000 1.008 134 E CA 1.288 57.682 56.400 -0.011 0.000 0.810 134 E CB -0.342 29.352 29.700 -0.010 0.000 0.739 134 E HN 0.505 nan 8.360 nan 0.000 0.456 135 I N 0.647 121.210 120.570 -0.012 0.000 2.315 135 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 135 I C 2.619 178.727 176.117 -0.015 0.000 1.117 135 I CA 1.066 62.358 61.300 -0.014 0.000 1.404 135 I CB -0.213 37.779 38.000 -0.013 0.000 1.071 135 I HN 0.160 nan 8.210 nan 0.000 0.419 136 E N 1.477 121.669 120.200 -0.013 0.000 2.077 136 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 136 E C 2.299 178.890 176.600 -0.015 0.000 0.989 136 E CA 1.287 57.679 56.400 -0.014 0.000 0.800 136 E CB 0.162 29.855 29.700 -0.012 0.000 0.746 136 E HN 0.299 nan 8.360 nan 0.000 0.452 137 I N 1.545 122.107 120.570 -0.015 0.000 2.194 137 I HA -0.256 3.913 4.170 -0.001 0.000 0.246 137 I C 2.576 178.682 176.117 -0.019 0.000 1.093 137 I CA 1.532 62.823 61.300 -0.016 0.000 1.355 137 I CB -1.800 36.191 38.000 -0.014 0.000 1.046 137 I HN 0.176 nan 8.210 nan 0.000 0.413 138 A N 0.720 123.528 122.820 -0.020 0.000 1.897 138 A HA 0.057 4.377 4.320 -0.001 0.000 0.215 138 A C 2.581 180.150 177.584 -0.026 0.000 1.181 138 A CA 1.595 53.618 52.037 -0.023 0.000 0.620 138 A CB -0.720 18.267 19.000 -0.023 0.000 0.821 138 A HN 0.401 nan 8.150 nan 0.000 0.443 139 A N -0.030 122.776 122.820 -0.024 0.000 1.902 139 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 139 A C 2.113 179.682 177.584 -0.025 0.000 1.181 139 A CA 1.827 53.849 52.037 -0.025 0.000 0.623 139 A CB -0.436 18.552 19.000 -0.021 0.000 0.818 139 A HN 0.506 nan 8.150 nan 0.000 0.443 140 K N -0.868 119.518 120.400 -0.022 0.000 2.097 140 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 140 K C 2.422 179.007 176.600 -0.025 0.000 1.049 140 K CA 1.372 57.647 56.287 -0.021 0.000 0.933 140 K CB -0.169 32.321 32.500 -0.018 0.000 0.717 140 K HN 0.461 nan 8.250 nan 0.000 0.442 141 R N 1.304 121.787 120.500 -0.027 0.000 2.070 141 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 141 R C 2.328 178.604 176.300 -0.039 0.000 1.138 141 R CA 1.464 57.545 56.100 -0.031 0.000 0.936 141 R CB -0.470 29.811 30.300 -0.031 0.000 0.839 141 R HN 0.200 nan 8.270 nan 0.000 0.429 142 I N 1.183 121.728 120.570 -0.042 0.000 2.151 142 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 142 I C 2.124 178.210 176.117 -0.052 0.000 1.080 142 I CA 1.427 62.695 61.300 -0.053 0.000 1.339 142 I CB -0.071 37.897 38.000 -0.054 0.000 1.039 142 I HN 0.323 nan 8.210 nan 0.000 0.409 143 L N 0.215 121.413 121.223 -0.042 0.000 2.042 143 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 143 L C 2.518 179.367 176.870 -0.035 0.000 1.076 143 L CA 1.458 56.276 54.840 -0.037 0.000 0.749 143 L CB -0.569 41.473 42.059 -0.028 0.000 0.893 143 L HN 0.345 nan 8.230 nan 0.000 0.432 144 L N -0.926 120.276 121.223 -0.034 0.000 2.056 144 L HA -0.233 4.107 4.340 -0.001 0.000 0.207 144 L C 2.539 179.384 176.870 -0.042 0.000 1.078 144 L CA 1.095 55.916 54.840 -0.032 0.000 0.749 144 L CB -0.513 41.529 42.059 -0.029 0.000 0.901 144 L HN 0.262 nan 8.230 nan 0.000 0.433 145 L N -0.256 120.934 121.223 -0.054 0.000 2.012 145 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 145 L C 2.985 179.806 176.870 -0.082 0.000 1.073 145 L CA 1.404 56.199 54.840 -0.075 0.000 0.748 145 L CB -0.531 41.476 42.059 -0.087 0.000 0.891 145 L HN 0.296 nan 8.230 nan 0.000 0.431 146 R N 0.291 120.749 120.500 -0.071 0.000 2.094 146 R HA -0.265 4.075 4.340 -0.001 0.000 0.239 146 R C 1.948 178.227 176.300 -0.036 0.000 1.137 146 R CA 2.553 58.616 56.100 -0.062 0.000 0.943 146 R CB -0.541 29.727 30.300 -0.053 0.000 0.850 146 R HN 0.339 nan 8.270 nan 0.000 0.433 147 D N 0.085 120.469 120.400 -0.027 0.000 2.104 147 D HA -0.214 4.426 4.640 -0.001 0.000 0.194 147 D C 2.007 178.303 176.300 -0.007 0.000 0.994 147 D CA 1.941 55.934 54.000 -0.012 0.000 0.830 147 D CB -0.043 40.750 40.800 -0.013 0.000 0.959 147 D HN 0.271 nan 8.370 nan 0.000 0.452 148 K N -0.213 120.174 120.400 -0.021 0.000 2.009 148 K HA -0.153 4.166 4.320 -0.001 0.000 0.210 148 K C 2.304 178.903 176.600 -0.001 0.000 1.049 148 K CA 1.271 57.546 56.287 -0.019 0.000 0.929 148 K CB -0.241 32.234 32.500 -0.041 0.000 0.714 148 K HN 0.206 nan 8.250 nan 0.000 0.440 149 L N 0.991 122.197 121.223 -0.029 0.000 2.017 149 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 149 L C 2.267 179.244 176.870 0.178 0.000 1.073 149 L CA 1.216 56.073 54.840 0.029 0.000 0.745 149 L CB -0.826 41.124 42.059 -0.181 0.000 0.894 149 L HN 0.318 nan 8.230 nan 0.000 0.432 150 N N 0.644 119.400 118.700 0.095 0.000 2.094 150 N HA -0.213 4.527 4.740 -0.001 0.000 0.191 150 N C 1.757 177.314 175.510 0.080 0.000 1.023 150 N CA 1.454 54.563 53.050 0.099 0.000 0.857 150 N CB -0.229 38.291 38.487 0.054 0.000 1.013 150 N HN 0.400 nan 8.380 nan 0.000 0.426 151 K N 0.535 120.969 120.400 0.056 0.000 2.026 151 K HA -0.043 4.276 4.320 -0.001 0.000 0.208 151 K C 2.114 178.736 176.600 0.036 0.000 1.048 151 K CA 0.856 57.165 56.287 0.036 0.000 0.929 151 K CB -0.192 32.323 32.500 0.025 0.000 0.713 151 K HN -0.040 nan 8.250 nan 0.000 0.439 152 V N 2.076 122.026 119.914 0.060 0.000 2.287 152 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 152 V C 2.286 178.341 176.094 -0.065 0.000 1.053 152 V CA 1.633 63.944 62.300 0.018 0.000 1.027 152 V CB -0.443 31.411 31.823 0.051 0.000 0.646 152 V HN 0.324 nan 8.190 nan 0.000 0.447 153 L N -0.247 120.952 121.223 -0.040 0.000 2.042 153 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 153 L C 2.731 179.576 176.870 -0.041 0.000 1.076 153 L CA 1.726 56.515 54.840 -0.084 0.000 0.749 153 L CB -0.718 41.373 42.059 0.054 0.000 0.893 153 L HN 0.413 nan 8.230 nan 0.000 0.432 154 A N -0.111 122.703 122.820 -0.010 0.000 1.892 154 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 154 A C 2.061 179.621 177.584 -0.041 0.000 1.188 154 A CA 2.078 54.099 52.037 -0.026 0.000 0.631 154 A CB -0.555 18.438 19.000 -0.012 0.000 0.822 154 A HN 0.511 nan 8.150 nan 0.000 0.447 155 E N -0.817 119.365 120.200 -0.029 0.000 2.031 155 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 155 E C 2.340 178.915 176.600 -0.041 0.000 0.994 155 E CA 1.148 57.532 56.400 -0.026 0.000 0.800 155 E CB -0.202 29.496 29.700 -0.004 0.000 0.752 155 E HN 0.367 nan 8.360 nan 0.000 0.447 156 R N 0.249 120.714 120.500 -0.057 0.000 2.105 156 R HA -0.103 4.236 4.340 -0.001 0.000 0.239 156 R C 2.551 178.809 176.300 -0.069 0.000 1.135 156 R CA 1.906 57.963 56.100 -0.071 0.000 0.967 156 R CB -1.383 28.847 30.300 -0.117 0.000 0.861 156 R HN 0.414 nan 8.270 nan 0.000 0.442 157 T N -3.953 110.558 114.554 -0.071 0.000 2.939 157 T HA 0.217 4.566 4.350 -0.001 0.000 0.254 157 T C 1.596 176.232 174.700 -0.107 0.000 1.041 157 T CA 1.167 63.219 62.100 -0.081 0.000 1.142 157 T CB 0.190 69.000 68.868 -0.096 0.000 0.874 157 T HN 0.379 nan 8.240 nan 0.000 0.452 158 G N 0.589 109.326 108.800 -0.104 0.000 2.231 158 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.206 158 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.206 158 G C 0.035 174.860 174.900 -0.124 0.000 0.996 158 G CA -0.221 44.820 45.100 -0.098 0.000 0.645 158 G HN 0.620 nan 8.290 nan 0.000 0.498 159 Q N 1.620 121.309 119.800 -0.185 0.000 2.392 159 Q HA 0.351 4.690 4.340 -0.001 0.000 0.262 159 Q C -2.114 173.820 176.000 -0.111 0.000 1.003 159 Q CA -0.973 54.704 55.803 -0.210 0.000 0.888 159 Q CB 0.914 29.434 28.738 -0.362 0.000 1.260 159 Q HN 0.411 nan 8.270 nan 0.000 0.435 160 P HA 0.009 nan 4.420 nan 0.000 0.278 160 P C 0.708 177.992 177.300 -0.026 0.000 1.238 160 P CA -0.375 62.699 63.100 -0.044 0.000 0.794 160 P CB 0.877 32.555 31.700 -0.035 0.000 0.955 161 L N 2.736 123.952 121.223 -0.011 0.000 1.997 161 L HA -0.262 4.078 4.340 -0.001 0.000 0.216 161 L C 2.279 179.157 176.870 0.014 0.000 1.074 161 L CA 2.121 56.965 54.840 0.006 0.000 0.763 161 L CB -1.104 40.959 42.059 0.006 0.000 0.890 161 L HN 0.324 nan 8.230 nan 0.000 0.434 162 E N -0.483 119.721 120.200 0.008 0.000 2.108 162 E HA -0.261 4.089 4.350 -0.001 0.000 0.203 162 E C 2.294 178.910 176.600 0.025 0.000 1.022 162 E CA 1.866 58.274 56.400 0.013 0.000 0.823 162 E CB -0.968 28.736 29.700 0.007 0.000 0.744 162 E HN 0.500 nan 8.360 nan 0.000 0.456 163 V N 1.899 121.826 119.914 0.023 0.000 2.261 163 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 163 V C 2.467 178.621 176.094 0.099 0.000 1.047 163 V CA 1.440 63.769 62.300 0.049 0.000 1.015 163 V CB -0.433 31.396 31.823 0.009 0.000 0.642 163 V HN 0.197 nan 8.190 nan 0.000 0.446 164 I N 0.149 120.774 120.570 0.092 0.000 2.194 164 I HA -0.260 3.910 4.170 -0.001 0.000 0.246 164 I C 2.501 178.676 176.117 0.096 0.000 1.093 164 I CA 1.752 63.134 61.300 0.136 0.000 1.355 164 I CB -1.323 36.740 38.000 0.104 0.000 1.046 164 I HN 0.518 nan 8.210 nan 0.000 0.413 165 E N 0.409 120.646 120.200 0.062 0.000 2.012 165 E HA -0.278 4.072 4.350 -0.001 0.000 0.197 165 E C 2.307 178.932 176.600 0.041 0.000 1.007 165 E CA 1.509 57.934 56.400 0.042 0.000 0.816 165 E CB -0.377 29.339 29.700 0.027 0.000 0.762 165 E HN 0.396 nan 8.360 nan 0.000 0.451 166 R N 1.071 121.597 120.500 0.043 0.000 2.105 166 R HA -0.191 4.148 4.340 -0.001 0.000 0.239 166 R C 1.370 177.697 176.300 0.046 0.000 1.135 166 R CA 2.037 58.161 56.100 0.040 0.000 0.967 166 R CB -0.056 30.268 30.300 0.039 0.000 0.861 166 R HN 0.070 nan 8.270 nan 0.000 0.442 167 D N -0.773 119.669 120.400 0.070 0.000 2.269 167 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 167 D C 1.165 177.479 176.300 0.023 0.000 0.963 167 D CA 1.626 55.663 54.000 0.062 0.000 0.864 167 D CB 0.278 41.159 40.800 0.135 0.000 0.936 167 D HN 0.453 nan 8.370 nan 0.000 0.505 168 T N -3.088 111.488 114.554 0.036 0.000 3.176 168 T HA 0.101 4.450 4.350 -0.001 0.000 0.263 168 T C 1.121 175.835 174.700 0.023 0.000 1.021 168 T CA -0.325 61.793 62.100 0.030 0.000 0.905 168 T CB 0.410 69.308 68.868 0.049 0.000 1.057 168 T HN -0.194 nan 8.240 nan 0.000 0.558 169 D N 2.110 122.521 120.400 0.018 0.000 2.149 169 D HA -0.072 4.568 4.640 -0.001 0.000 0.198 169 D C 0.847 177.152 176.300 0.009 0.000 0.990 169 D CA 1.076 55.081 54.000 0.009 0.000 0.839 169 D CB 0.316 41.123 40.800 0.012 0.000 0.948 169 D HN 0.517 nan 8.370 nan 0.000 0.460 170 R N -0.008 120.505 120.500 0.022 0.000 2.808 170 R HA 0.254 4.594 4.340 -0.001 0.000 0.272 170 R C -1.062 175.263 176.300 0.042 0.000 0.995 170 R CA -0.918 55.204 56.100 0.037 0.000 0.917 170 R CB 0.925 31.247 30.300 0.038 0.000 1.217 170 R HN -0.030 nan 8.270 nan 0.000 0.471 171 D N 2.022 122.459 120.400 0.062 0.000 2.772 171 D HA -0.134 4.505 4.640 -0.001 0.000 0.227 171 D C -0.334 175.912 176.300 -0.090 0.000 1.114 171 D CA 1.174 55.151 54.000 -0.039 0.000 0.832 171 D CB 0.271 41.082 40.800 0.018 0.000 1.154 171 D HN 0.412 nan 8.370 nan 0.000 0.514 172 N N 2.712 121.269 118.700 -0.239 0.000 2.518 172 N HA 0.221 4.960 4.740 -0.001 0.000 0.254 172 N C -1.204 174.118 175.510 -0.313 0.000 0.979 172 N CA -0.581 52.362 53.050 -0.177 0.000 0.930 172 N CB 0.561 38.954 38.487 -0.158 0.000 1.152 172 N HN 0.047 nan 8.380 nan 0.000 0.505 173 F N 2.560 122.470 119.950 -0.067 0.000 2.408 173 F HA 0.428 4.956 4.527 0.001 0.000 0.344 173 F C 0.455 176.214 175.800 -0.068 0.000 1.112 173 F CA -0.333 57.628 58.000 -0.065 0.000 1.096 173 F CB 1.367 40.340 39.000 -0.045 0.000 1.129 173 F HN 0.168 nan 8.300 nan 0.000 0.486 174 K N 1.720 122.170 120.400 0.084 0.000 2.371 174 K HA 0.497 4.817 4.320 -0.001 0.000 0.251 174 K C -0.519 176.113 176.600 0.054 0.000 0.934 174 K CA -0.920 55.385 56.287 0.029 0.000 0.798 174 K CB 2.226 34.688 32.500 -0.062 0.000 1.204 174 K HN 0.675 nan 8.250 nan 0.000 0.427 175 S N 0.563 116.290 115.700 0.045 0.000 2.655 175 S HA 0.304 4.774 4.470 -0.001 0.000 0.265 175 S C 1.321 175.946 174.600 0.041 0.000 1.240 175 S CA -0.100 58.127 58.200 0.045 0.000 0.986 175 S CB 1.321 64.543 63.200 0.037 0.000 0.985 175 S HN 0.696 nan 8.310 nan 0.000 0.562 176 A N 0.868 123.714 122.820 0.044 0.000 1.892 176 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 176 A C 2.015 179.626 177.584 0.045 0.000 1.188 176 A CA 2.085 54.150 52.037 0.046 0.000 0.631 176 A CB -1.446 17.583 19.000 0.049 0.000 0.822 176 A HN 0.902 nan 8.150 nan 0.000 0.447 177 E N 0.240 120.465 120.200 0.042 0.000 2.051 177 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 177 E C 1.907 178.537 176.600 0.049 0.000 0.991 177 E CA 1.531 57.957 56.400 0.043 0.000 0.799 177 E CB -0.387 29.335 29.700 0.037 0.000 0.748 177 E HN 0.762 nan 8.360 nan 0.000 0.449 178 E N 0.368 120.595 120.200 0.045 0.000 2.160 178 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 178 E C 1.981 178.619 176.600 0.064 0.000 0.991 178 E CA 1.021 57.451 56.400 0.050 0.000 0.810 178 E CB -0.192 29.526 29.700 0.029 0.000 0.742 178 E HN 0.297 nan 8.360 nan 0.000 0.466 179 A N 1.015 123.864 122.820 0.049 0.000 1.929 179 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 179 A C 2.111 179.745 177.584 0.082 0.000 1.176 179 A CA 0.685 52.756 52.037 0.057 0.000 0.628 179 A CB -0.342 18.679 19.000 0.036 0.000 0.816 179 A HN 0.184 nan 8.150 nan 0.000 0.444 180 L N 0.353 121.614 121.223 0.064 0.000 2.017 180 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 180 L C 2.154 179.061 176.870 0.062 0.000 1.073 180 L CA 2.349 57.221 54.840 0.053 0.000 0.745 180 L CB -0.855 41.230 42.059 0.044 0.000 0.894 180 L HN 0.523 nan 8.230 nan 0.000 0.432 181 E N -1.715 118.530 120.200 0.076 0.000 2.085 181 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 181 E C 2.074 178.738 176.600 0.107 0.000 0.994 181 E CA 1.647 58.094 56.400 0.078 0.000 0.801 181 E CB -0.334 29.417 29.700 0.085 0.000 0.743 181 E HN 0.537 nan 8.360 nan 0.000 0.453 182 Y N -0.078 120.221 120.300 -0.002 0.000 2.421 182 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 182 Y C 1.498 177.388 175.900 -0.016 0.000 1.136 182 Y CA 1.505 59.601 58.100 -0.007 0.000 1.255 182 Y CB 0.443 38.900 38.460 -0.005 0.000 0.991 182 Y HN 0.145 nan 8.280 nan 0.000 0.552 183 G N -1.015 107.833 108.800 0.081 0.000 2.138 183 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.193 183 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.193 183 G C 0.797 175.711 174.900 0.023 0.000 0.998 183 G CA 0.306 45.409 45.100 0.004 0.000 0.668 183 G HN 0.386 nan 8.290 nan 0.000 0.516 184 L N 0.007 121.274 121.223 0.074 0.000 2.127 184 L HA 0.373 4.712 4.340 -0.001 0.000 0.203 184 L C 1.861 178.725 176.870 -0.011 0.000 1.080 184 L CA 1.321 56.184 54.840 0.039 0.000 0.768 184 L CB -0.222 41.875 42.059 0.062 0.000 0.924 184 L HN 0.581 nan 8.230 nan 0.000 0.444 185 I N -4.972 115.594 120.570 -0.007 0.000 3.133 185 I HA 0.353 4.523 4.170 -0.001 0.000 0.311 185 I C -0.099 175.986 176.117 -0.054 0.000 1.072 185 I CA -0.791 60.483 61.300 -0.043 0.000 1.015 185 I CB 1.482 39.476 38.000 -0.010 0.000 1.233 185 I HN -0.163 nan 8.210 nan 0.000 0.473 186 D N 0.314 120.653 120.400 -0.103 0.000 2.463 186 D HA 0.140 4.780 4.640 -0.001 0.000 0.237 186 D C 0.167 176.461 176.300 -0.009 0.000 1.013 186 D CA 0.800 54.751 54.000 -0.082 0.000 0.910 186 D CB 1.057 41.761 40.800 -0.159 0.000 1.080 186 D HN 0.482 nan 8.370 nan 0.000 0.498 187 K N 0.449 120.873 120.400 0.041 0.000 2.556 187 K HA 0.432 4.752 4.320 -0.001 0.000 0.274 187 K C -1.764 174.946 176.600 0.183 0.000 0.966 187 K CA -0.561 55.810 56.287 0.141 0.000 0.865 187 K CB 2.210 34.850 32.500 0.234 0.000 1.444 187 K HN -0.211 nan 8.250 nan 0.000 0.433 188 I N 5.027 125.675 120.570 0.129 0.000 2.330 188 I HA 0.237 4.407 4.170 -0.001 0.000 0.289 188 I C 0.142 176.310 176.117 0.085 0.000 1.001 188 I CA -0.843 60.522 61.300 0.108 0.000 1.193 188 I CB 1.057 39.100 38.000 0.071 0.000 1.345 188 I HN 0.411 nan 8.210 nan 0.000 0.461 189 L N 5.636 126.902 121.223 0.072 0.000 2.472 189 L HA 0.364 4.704 4.340 -0.001 0.000 0.260 189 L C 0.893 177.771 176.870 0.013 0.000 1.209 189 L CA 0.060 54.903 54.840 0.005 0.000 0.817 189 L CB 0.521 42.544 42.059 -0.060 0.000 1.106 189 L HN 0.708 nan 8.230 nan 0.000 0.479 190 T N -4.140 110.411 114.554 -0.004 0.000 3.515 190 T HA 0.218 4.568 4.350 -0.001 0.000 0.306 190 T C -0.072 174.626 174.700 -0.003 0.000 0.881 190 T CA 0.262 62.365 62.100 0.004 0.000 0.930 190 T CB -0.461 68.412 68.868 0.009 0.000 1.206 190 T HN 0.907 nan 8.240 nan 0.000 0.662 191 H N -0.302 118.759 119.070 -0.016 0.000 3.222 191 H HA 0.754 5.309 4.556 -0.001 0.000 0.315 191 H C -0.246 175.065 175.328 -0.028 0.000 1.116 191 H CA -0.728 55.311 56.048 -0.016 0.000 1.511 191 H CB -0.382 29.372 29.762 -0.014 0.000 2.059 191 H HN 0.904 nan 8.280 nan 0.000 0.420 192 L N 0.698 121.910 121.223 -0.019 0.000 2.456 192 L HA 0.886 5.226 4.340 -0.001 0.000 0.272 192 L C 1.104 177.961 176.870 -0.022 0.000 1.189 192 L CA 1.161 55.988 54.840 -0.022 0.000 0.846 192 L CB -0.687 41.374 42.059 0.003 0.000 1.111 192 L HN 2.834 nan 8.230 nan 0.000 0.475 193 E N 0.000 120.182 120.200 -0.031 0.000 2.725 193 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 193 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 193 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440