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 3b54_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSQTERTFIA VKPDGVQRGL VSQILSRFEK KGYKLVAIKL VKADDKLLEQ DATA SEQUENCE HYAXXXXXXX FPKMVSFMKS GPILATVWEG KDVVRQGRTI LGATNPLGSA DATA SEQUENCE PGTIRGDFGI DLGRNVCHGS DSVDSAEREI NLWFKKEELV DWESNQAKWI DATA SEQUENCE YE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.526 174.600 -0.124 0.000 1.055 2 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 2 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 3 S N 2.371 118.007 115.700 -0.107 0.000 3.483 3 S HA 0.218 4.688 4.470 0.000 0.000 0.274 3 S C 0.164 174.686 174.600 -0.130 0.000 1.289 3 S CA -0.417 57.723 58.200 -0.099 0.000 0.938 3 S CB -0.636 62.525 63.200 -0.066 0.000 1.453 3 S HN 0.533 nan 8.310 nan 0.000 0.494 4 Q N 2.540 122.231 119.800 -0.181 0.000 2.324 4 Q HA 0.251 4.591 4.340 0.000 0.000 0.373 4 Q C -0.333 175.578 176.000 -0.149 0.000 0.909 4 Q CA -0.558 55.105 55.803 -0.232 0.000 1.135 4 Q CB -0.032 28.387 28.738 -0.532 0.000 1.313 4 Q HN 0.457 nan 8.270 nan 0.000 0.417 5 T N -0.067 114.426 114.554 -0.101 0.000 3.084 5 T HA 0.060 4.410 4.350 0.000 0.000 0.270 5 T C 0.164 174.830 174.700 -0.056 0.000 1.008 5 T CA -0.208 61.847 62.100 -0.075 0.000 0.900 5 T CB 0.449 69.278 68.868 -0.066 0.000 1.084 5 T HN 0.461 nan 8.240 nan 0.000 0.538 6 E N 2.160 122.326 120.200 -0.056 0.000 2.481 6 E HA 0.037 4.387 4.350 0.000 0.000 0.263 6 E C -0.257 176.315 176.600 -0.046 0.000 0.992 6 E CA 0.460 56.836 56.400 -0.042 0.000 0.938 6 E CB 0.498 30.176 29.700 -0.037 0.000 0.933 6 E HN 0.236 nan 8.360 nan 0.000 0.453 7 R N 2.495 122.984 120.500 -0.018 0.000 2.538 7 R HA 0.270 4.611 4.340 0.000 0.000 0.292 7 R C -0.855 175.471 176.300 0.042 0.000 1.008 7 R CA -0.613 55.488 56.100 0.002 0.000 0.896 7 R CB 2.270 32.569 30.300 -0.002 0.000 1.187 7 R HN 0.478 nan 8.270 nan 0.000 0.440 8 T N 1.434 116.034 114.554 0.077 0.000 2.950 8 T HA 0.496 4.846 4.350 0.000 0.000 0.288 8 T C -1.319 173.504 174.700 0.205 0.000 1.035 8 T CA -0.480 61.696 62.100 0.126 0.000 1.028 8 T CB 0.778 69.704 68.868 0.097 0.000 1.109 8 T HN 0.323 nan 8.240 nan 0.000 0.514 9 F N 4.472 124.440 119.950 0.030 0.000 2.404 9 F HA 0.643 5.170 4.527 0.000 0.000 0.354 9 F C -1.070 174.715 175.800 -0.025 0.000 1.122 9 F CA -1.577 56.438 58.000 0.025 0.000 1.080 9 F CB 0.416 39.447 39.000 0.053 0.000 1.131 9 F HN 0.244 nan 8.300 nan 0.000 0.471 10 I N 6.348 126.606 120.570 -0.520 0.000 2.411 10 I HA 0.468 4.638 4.170 0.000 0.000 0.284 10 I C -0.344 175.317 176.117 -0.760 0.000 1.012 10 I CA -0.795 60.155 61.300 -0.584 0.000 1.119 10 I CB 0.785 38.501 38.000 -0.473 0.000 1.261 10 I HN 0.734 nan 8.210 nan 0.000 0.448 11 A N 6.701 129.033 122.820 -0.813 0.000 2.350 11 A HA 0.751 5.071 4.320 0.000 0.000 0.324 11 A C -0.578 176.851 177.584 -0.258 0.000 1.118 11 A CA -0.551 51.134 52.037 -0.587 0.000 0.783 11 A CB 1.361 19.910 19.000 -0.752 0.000 1.236 11 A HN 0.356 nan 8.150 nan 0.000 0.457 12 V N 4.052 123.865 119.914 -0.169 0.000 2.389 12 V HA 0.107 4.227 4.120 0.000 0.000 0.264 12 V C 0.633 176.692 176.094 -0.058 0.000 1.049 12 V CA -0.426 61.826 62.300 -0.081 0.000 0.932 12 V CB 0.007 31.794 31.823 -0.060 0.000 1.011 12 V HN 0.917 nan 8.190 nan 0.000 0.475 13 K N 5.943 126.338 120.400 -0.008 0.000 2.339 13 K HA 0.059 4.379 4.320 0.000 0.000 0.260 13 K C -1.546 175.035 176.600 -0.032 0.000 0.989 13 K CA -0.855 55.433 56.287 0.001 0.000 0.888 13 K CB 0.194 32.767 32.500 0.122 0.000 0.983 13 K HN 0.333 nan 8.250 nan 0.000 0.515 14 P HA -0.126 nan 4.420 nan 0.000 0.236 14 P C 0.372 177.679 177.300 0.011 0.000 1.177 14 P CA 0.875 63.911 63.100 -0.107 0.000 0.773 14 P CB 0.058 31.620 31.700 -0.230 0.000 0.878 15 D N 0.218 120.702 120.400 0.141 0.000 2.077 15 D HA -0.170 4.470 4.640 0.000 0.000 0.193 15 D C 2.263 178.611 176.300 0.080 0.000 0.989 15 D CA 1.893 55.999 54.000 0.176 0.000 0.831 15 D CB -1.579 39.372 40.800 0.252 0.000 0.979 15 D HN 0.119 nan 8.370 nan 0.000 0.449 16 G N 0.982 109.821 108.800 0.065 0.000 2.679 16 G HA2 -0.349 3.611 3.960 0.000 0.000 0.222 16 G HA3 -0.349 3.611 3.960 0.000 0.000 0.222 16 G C 1.955 176.841 174.900 -0.023 0.000 1.164 16 G CA 2.573 47.674 45.100 0.002 0.000 0.769 16 G HN 0.349 nan 8.290 nan 0.000 0.610 17 V N 0.146 120.052 119.914 -0.014 0.000 2.270 17 V HA -0.164 3.956 4.120 0.000 0.000 0.245 17 V C 2.898 178.984 176.094 -0.014 0.000 1.043 17 V CA 2.019 64.306 62.300 -0.021 0.000 1.014 17 V CB -0.523 31.287 31.823 -0.022 0.000 0.645 17 V HN 0.309 nan 8.190 nan 0.000 0.447 18 Q N -0.102 119.699 119.800 0.001 0.000 2.291 18 Q HA -0.109 4.232 4.340 0.000 0.000 0.206 18 Q C 2.245 178.250 176.000 0.007 0.000 0.976 18 Q CA 1.094 56.903 55.803 0.010 0.000 0.875 18 Q CB -0.236 28.519 28.738 0.030 0.000 0.927 18 Q HN 0.556 nan 8.270 nan 0.000 0.450 19 R N -1.096 119.405 120.500 0.000 0.000 2.300 19 R HA 0.085 4.425 4.340 0.000 0.000 0.199 19 R C 0.933 177.213 176.300 -0.034 0.000 0.920 19 R CA 0.692 56.789 56.100 -0.005 0.000 1.046 19 R CB 0.539 30.839 30.300 0.000 0.000 0.984 19 R HN 0.345 nan 8.270 nan 0.000 0.493 20 G N 1.073 109.847 108.800 -0.044 0.000 2.132 20 G HA2 -0.216 3.744 3.960 0.000 0.000 0.234 20 G HA3 -0.216 3.744 3.960 0.000 0.000 0.234 20 G C 0.523 175.358 174.900 -0.109 0.000 0.989 20 G CA -0.125 44.941 45.100 -0.057 0.000 0.676 20 G HN 0.287 nan 8.290 nan 0.000 0.522 21 L N 0.451 121.580 121.223 -0.156 0.000 2.611 21 L HA 0.155 4.495 4.340 0.000 0.000 0.229 21 L C 2.555 179.318 176.870 -0.178 0.000 1.137 21 L CA -0.076 54.596 54.840 -0.279 0.000 0.901 21 L CB -0.081 41.739 42.059 -0.398 0.000 1.098 21 L HN 0.208 nan 8.230 nan 0.000 0.456 22 V N -0.096 119.761 119.914 -0.094 0.000 2.220 22 V HA -0.300 3.820 4.120 0.000 0.000 0.246 22 V C 2.466 178.549 176.094 -0.018 0.000 1.049 22 V CA 2.432 64.705 62.300 -0.045 0.000 1.003 22 V CB -0.384 31.426 31.823 -0.021 0.000 0.634 22 V HN 0.486 nan 8.190 nan 0.000 0.444 23 S N -0.681 115.012 115.700 -0.011 0.000 2.368 23 S HA -0.270 4.200 4.470 0.000 0.000 0.224 23 S C 1.912 176.533 174.600 0.035 0.000 1.029 23 S CA 1.580 59.795 58.200 0.026 0.000 0.988 23 S CB -0.416 62.797 63.200 0.020 0.000 0.838 23 S HN 0.598 nan 8.310 nan 0.000 0.462 24 Q N 1.723 121.517 119.800 -0.010 0.000 2.014 24 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 24 Q C 1.879 177.901 176.000 0.037 0.000 0.993 24 Q CA 1.818 57.616 55.803 -0.007 0.000 0.850 24 Q CB -0.730 27.923 28.738 -0.141 0.000 0.916 24 Q HN 0.574 nan 8.270 nan 0.000 0.417 25 I N -0.148 120.420 120.570 -0.003 0.000 2.127 25 I HA -0.302 3.868 4.170 0.000 0.000 0.241 25 I C 2.145 178.353 176.117 0.151 0.000 1.075 25 I CA 1.170 62.516 61.300 0.077 0.000 1.334 25 I CB -0.309 37.705 38.000 0.024 0.000 1.040 25 I HN 0.263 nan 8.210 nan 0.000 0.405 26 L N -0.274 121.034 121.223 0.142 0.000 2.189 26 L HA -0.241 4.099 4.340 0.000 0.000 0.214 26 L C 2.610 179.616 176.870 0.227 0.000 1.097 26 L CA 0.905 55.893 54.840 0.247 0.000 0.764 26 L CB -0.811 41.419 42.059 0.285 0.000 0.900 26 L HN 0.216 nan 8.230 nan 0.000 0.436 27 S N -0.122 115.668 115.700 0.151 0.000 2.359 27 S HA -0.166 4.304 4.470 0.000 0.000 0.223 27 S C 2.048 176.682 174.600 0.057 0.000 1.039 27 S CA 1.279 59.543 58.200 0.107 0.000 1.042 27 S CB -0.181 63.065 63.200 0.077 0.000 0.915 27 S HN 0.410 nan 8.310 nan 0.000 0.439 28 R N 0.398 120.926 120.500 0.047 0.000 2.115 28 R HA 0.061 4.401 4.340 0.000 0.000 0.230 28 R C 1.836 177.965 176.300 -0.285 0.000 1.111 28 R CA 1.012 57.052 56.100 -0.100 0.000 0.976 28 R CB -1.186 29.057 30.300 -0.095 0.000 0.870 28 R HN 0.475 nan 8.270 nan 0.000 0.445 29 F N 1.119 120.858 119.950 -0.351 0.000 2.118 29 F HA -0.045 4.482 4.527 0.000 0.000 0.293 29 F C 2.675 178.239 175.800 -0.393 0.000 1.102 29 F CA 1.098 58.713 58.000 -0.642 0.000 1.247 29 F CB -0.420 37.596 39.000 -1.640 0.000 1.017 29 F HN 0.065 nan 8.300 nan 0.000 0.475 30 E N 1.478 121.703 120.200 0.043 0.000 2.048 30 E HA -0.319 4.031 4.350 0.000 0.000 0.202 30 E C 2.129 178.791 176.600 0.103 0.000 1.021 30 E CA 2.420 58.977 56.400 0.262 0.000 0.825 30 E CB -0.248 29.635 29.700 0.305 0.000 0.756 30 E HN 0.437 nan 8.360 nan 0.000 0.454 31 K N 0.200 120.609 120.400 0.014 0.000 2.217 31 K HA -0.149 4.172 4.320 0.000 0.000 0.202 31 K C 2.079 178.611 176.600 -0.114 0.000 1.051 31 K CA 1.382 57.651 56.287 -0.031 0.000 0.952 31 K CB -0.072 32.409 32.500 -0.031 0.000 0.736 31 K HN -0.071 nan 8.250 nan 0.000 0.453 32 K N 0.726 120.998 120.400 -0.213 0.000 2.280 32 K HA -0.101 4.219 4.320 0.000 0.000 0.202 32 K C 1.031 177.418 176.600 -0.355 0.000 1.047 32 K CA 1.577 57.649 56.287 -0.358 0.000 0.942 32 K CB -0.182 31.964 32.500 -0.591 0.000 0.739 32 K HN 0.551 nan 8.250 nan 0.000 0.457 33 G N -2.265 106.426 108.800 -0.183 0.000 2.192 33 G HA2 -0.198 3.762 3.960 0.000 0.000 0.193 33 G HA3 -0.198 3.762 3.960 0.000 0.000 0.193 33 G C -0.442 174.532 174.900 0.123 0.000 0.999 33 G CA -0.126 44.927 45.100 -0.078 0.000 0.659 33 G HN 0.110 nan 8.290 nan 0.000 0.503 34 Y N 0.414 120.779 120.300 0.109 0.000 2.299 34 Y HA 0.635 5.185 4.550 0.000 0.000 0.335 34 Y C 0.855 177.043 175.900 0.480 0.000 1.287 34 Y CA -1.136 57.118 58.100 0.256 0.000 1.424 34 Y CB 0.818 39.412 38.460 0.223 0.000 1.326 34 Y HN 0.093 nan 8.280 nan 0.000 0.567 35 K N 2.067 122.865 120.400 0.663 0.000 2.339 35 K HA 0.379 4.699 4.320 0.000 0.000 0.264 35 K C -1.356 175.434 176.600 0.317 0.000 0.986 35 K CA -0.780 55.739 56.287 0.388 0.000 0.866 35 K CB 0.679 33.188 32.500 0.015 0.000 1.103 35 K HN 0.468 nan 8.250 nan 0.000 0.441 36 L N 4.918 126.214 121.223 0.123 0.000 2.416 36 L HA 0.132 4.472 4.340 0.000 0.000 0.272 36 L C 0.040 176.867 176.870 -0.072 0.000 1.161 36 L CA 0.664 55.157 54.840 -0.577 0.000 0.845 36 L CB 1.465 43.123 42.059 -0.668 0.000 1.119 36 L HN 0.646 nan 8.230 nan 0.000 0.464 37 V N 3.683 123.446 119.914 -0.251 0.000 3.408 37 V HA 0.645 4.765 4.120 0.000 0.000 0.263 37 V C 0.078 176.070 176.094 -0.171 0.000 1.503 37 V CA 0.587 62.854 62.300 -0.055 0.000 1.046 37 V CB 0.620 32.404 31.823 -0.064 0.000 0.851 37 V HN 0.973 nan 8.190 nan 0.000 0.435 38 A N -0.003 122.626 122.820 -0.318 0.000 2.583 38 A HA 0.795 5.116 4.320 0.000 0.000 0.292 38 A C -1.916 175.524 177.584 -0.241 0.000 1.045 38 A CA -0.114 51.744 52.037 -0.298 0.000 0.672 38 A CB 1.591 20.303 19.000 -0.481 0.000 1.283 38 A HN 0.386 nan 8.150 nan 0.000 0.419 39 I N 0.327 120.910 120.570 0.023 0.000 2.752 39 I HA 0.618 4.788 4.170 0.000 0.000 0.290 39 I C -1.601 174.650 176.117 0.223 0.000 1.507 39 I CA -0.373 61.000 61.300 0.121 0.000 1.038 39 I CB 1.926 39.899 38.000 -0.045 0.000 1.390 39 I HN 0.992 nan 8.210 nan 0.000 0.435 40 K N 5.725 126.265 120.400 0.233 0.000 2.555 40 K HA 0.618 4.938 4.320 0.000 0.000 0.279 40 K C -2.193 174.458 176.600 0.084 0.000 0.986 40 K CA -1.027 55.339 56.287 0.132 0.000 0.880 40 K CB 2.283 34.853 32.500 0.117 0.000 1.474 40 K HN 0.435 nan 8.250 nan 0.000 0.433 41 L N 1.675 122.929 121.223 0.052 0.000 2.307 41 L HA 0.651 4.991 4.340 0.000 0.000 0.284 41 L C -1.292 175.601 176.870 0.039 0.000 1.023 41 L CA -0.505 54.358 54.840 0.039 0.000 0.810 41 L CB 1.777 43.848 42.059 0.021 0.000 1.231 41 L HN 0.576 nan 8.230 nan 0.000 0.423 42 V N 5.160 125.107 119.914 0.055 0.000 2.851 42 V HA 0.440 4.560 4.120 0.000 0.000 0.307 42 V C -1.000 175.119 176.094 0.041 0.000 1.129 42 V CA -0.823 61.507 62.300 0.050 0.000 0.932 42 V CB 2.083 33.954 31.823 0.080 0.000 1.024 42 V HN 0.798 nan 8.190 nan 0.000 0.426 43 K N 4.668 125.069 120.400 0.001 0.000 2.276 43 K HA 0.718 5.038 4.320 0.000 0.000 0.285 43 K C 0.196 176.777 176.600 -0.032 0.000 1.062 43 K CA 0.079 56.357 56.287 -0.015 0.000 0.918 43 K CB 1.292 33.776 32.500 -0.027 0.000 1.055 43 K HN 1.019 nan 8.250 nan 0.000 0.477 44 A N 3.957 126.761 122.820 -0.026 0.000 2.462 44 A HA 0.027 4.347 4.320 0.000 0.000 0.243 44 A C -0.311 177.216 177.584 -0.095 0.000 1.076 44 A CA -0.103 51.892 52.037 -0.071 0.000 0.773 44 A CB 0.243 19.228 19.000 -0.025 0.000 1.010 44 A HN 0.774 nan 8.150 nan 0.000 0.493 45 D N 0.865 121.179 120.400 -0.143 0.000 2.255 45 D HA 0.308 4.948 4.640 0.000 0.000 0.249 45 D C 0.593 176.834 176.300 -0.098 0.000 1.078 45 D CA -0.137 53.789 54.000 -0.123 0.000 0.896 45 D CB 1.099 41.803 40.800 -0.160 0.000 1.194 45 D HN 0.509 nan 8.370 nan 0.000 0.429 46 D N 1.617 121.974 120.400 -0.071 0.000 2.149 46 D HA -0.187 4.453 4.640 0.000 0.000 0.194 46 D C 1.621 177.892 176.300 -0.048 0.000 1.001 46 D CA 1.405 55.375 54.000 -0.051 0.000 0.849 46 D CB 0.264 41.040 40.800 -0.041 0.000 0.939 46 D HN 0.318 nan 8.370 nan 0.000 0.449 47 K N 0.268 120.628 120.400 -0.066 0.000 1.975 47 K HA -0.051 4.270 4.320 0.000 0.000 0.210 47 K C 2.162 178.700 176.600 -0.102 0.000 1.041 47 K CA 0.216 56.462 56.287 -0.069 0.000 0.942 47 K CB -1.253 31.201 32.500 -0.077 0.000 0.729 47 K HN 0.137 nan 8.250 nan 0.000 0.439 48 L N 1.800 122.920 121.223 -0.173 0.000 2.085 48 L HA -0.223 4.117 4.340 0.000 0.000 0.218 48 L C 2.068 178.802 176.870 -0.227 0.000 1.080 48 L CA 1.631 56.298 54.840 -0.289 0.000 0.776 48 L CB -0.729 41.066 42.059 -0.440 0.000 0.891 48 L HN 0.191 nan 8.230 nan 0.000 0.437 49 L N -1.065 120.085 121.223 -0.123 0.000 2.049 49 L HA -0.116 4.224 4.340 0.000 0.000 0.203 49 L C 2.514 179.455 176.870 0.118 0.000 1.074 49 L CA 1.358 56.197 54.840 -0.001 0.000 0.749 49 L CB -0.508 41.566 42.059 0.025 0.000 0.907 49 L HN 0.297 nan 8.230 nan 0.000 0.439 50 E N -0.379 119.874 120.200 0.089 0.000 2.463 50 E HA -0.268 4.083 4.350 0.000 0.000 0.201 50 E C 1.925 178.602 176.600 0.128 0.000 1.045 50 E CA 0.748 57.234 56.400 0.143 0.000 0.872 50 E CB 0.220 29.975 29.700 0.092 0.000 0.797 50 E HN 0.431 nan 8.360 nan 0.000 0.538 51 Q N -1.516 118.326 119.800 0.070 0.000 2.373 51 Q HA -0.085 4.255 4.340 0.000 0.000 0.210 51 Q C 1.740 177.765 176.000 0.040 0.000 0.913 51 Q CA 0.321 56.142 55.803 0.031 0.000 0.911 51 Q CB 0.197 28.914 28.738 -0.035 0.000 1.040 51 Q HN 0.353 nan 8.270 nan 0.000 0.521 52 H N -0.831 118.215 119.070 -0.041 0.000 2.256 52 H HA -0.107 4.450 4.556 0.000 0.000 0.301 52 H C -0.025 175.284 175.328 -0.032 0.000 1.062 52 H CA 1.572 57.578 56.048 -0.069 0.000 1.283 52 H CB -0.050 29.636 29.762 -0.127 0.000 1.379 52 H HN 0.175 nan 8.280 nan 0.000 0.493 53 Y N 1.764 122.311 120.300 0.411 0.000 2.758 53 Y HA 0.225 4.775 4.550 0.000 0.000 0.351 53 Y C 0.863 176.862 175.900 0.167 0.000 1.214 53 Y CA -0.607 57.687 58.100 0.323 0.000 1.983 53 Y CB -0.691 37.998 38.460 0.381 0.000 2.062 53 Y HN 0.407 nan 8.280 nan 0.000 0.416 63 P HA -0.206 nan 4.420 nan 0.000 0.219 63 P C 0.912 178.094 177.300 -0.197 0.000 1.149 63 P CA 2.108 65.088 63.100 -0.200 0.000 0.835 63 P CB -0.020 31.668 31.700 -0.019 0.000 0.778 64 K N -1.822 118.515 120.400 -0.105 0.000 2.305 64 K HA 0.084 4.404 4.320 0.000 0.000 0.199 64 K C 2.054 178.629 176.600 -0.041 0.000 1.047 64 K CA 0.576 56.828 56.287 -0.058 0.000 0.976 64 K CB -0.331 32.155 32.500 -0.024 0.000 0.765 64 K HN 0.193 nan 8.250 nan 0.000 0.474 65 M N 1.263 120.812 119.600 -0.083 0.000 2.229 65 M HA -0.140 4.341 4.480 0.000 0.000 0.264 65 M C 1.765 178.064 176.300 -0.001 0.000 1.063 65 M CA 1.228 56.527 55.300 -0.003 0.000 1.114 65 M CB -0.035 32.549 32.600 -0.026 0.000 1.387 65 M HN -0.086 nan 8.290 nan 0.000 0.420 66 V N 0.456 120.253 119.914 -0.195 0.000 2.214 66 V HA -0.310 3.810 4.120 0.000 0.000 0.247 66 V C 2.248 178.316 176.094 -0.043 0.000 1.051 66 V CA 2.446 64.650 62.300 -0.159 0.000 1.003 66 V CB -1.721 29.948 31.823 -0.257 0.000 0.635 66 V HN 0.652 nan 8.190 nan 0.000 0.447 67 S N -0.102 115.580 115.700 -0.030 0.000 2.555 67 S HA -0.098 4.372 4.470 0.000 0.000 0.230 67 S C 1.646 176.286 174.600 0.066 0.000 0.978 67 S CA 1.196 59.397 58.200 0.002 0.000 0.934 67 S CB -0.710 62.487 63.200 -0.005 0.000 0.766 67 S HN 0.550 nan 8.310 nan 0.000 0.533 68 F N 2.934 122.863 119.950 -0.037 0.000 2.098 68 F HA 0.117 4.644 4.527 0.000 0.000 0.294 68 F C 2.103 177.908 175.800 0.008 0.000 1.107 68 F CA 1.107 59.099 58.000 -0.013 0.000 1.234 68 F CB -0.463 38.530 39.000 -0.012 0.000 1.002 68 F HN 0.062 nan 8.300 nan 0.000 0.472 69 M N 0.649 120.073 119.600 -0.292 0.000 2.279 69 M HA -0.152 4.329 4.480 0.000 0.000 0.264 69 M C 1.826 177.989 176.300 -0.227 0.000 1.062 69 M CA 1.451 56.528 55.300 -0.373 0.000 1.099 69 M CB -1.144 31.411 32.600 -0.075 0.000 1.394 69 M HN 0.246 nan 8.290 nan 0.000 0.426 70 K N -0.105 120.214 120.400 -0.135 0.000 2.305 70 K HA 0.009 4.329 4.320 0.000 0.000 0.199 70 K C 1.872 178.421 176.600 -0.086 0.000 1.047 70 K CA 1.187 57.422 56.287 -0.087 0.000 0.976 70 K CB -0.107 32.359 32.500 -0.055 0.000 0.765 70 K HN 0.340 nan 8.250 nan 0.000 0.474 71 S N 0.093 115.734 115.700 -0.099 0.000 2.595 71 S HA 0.023 4.493 4.470 0.000 0.000 0.235 71 S C 0.728 175.291 174.600 -0.061 0.000 0.974 71 S CA 0.262 58.432 58.200 -0.050 0.000 0.942 71 S CB 0.056 63.267 63.200 0.018 0.000 0.766 71 S HN 0.257 nan 8.310 nan 0.000 0.536 72 G N 0.706 109.443 108.800 -0.105 0.000 2.687 72 G HA2 0.633 4.593 3.960 0.000 0.000 0.291 72 G HA3 0.633 4.593 3.960 0.000 0.000 0.291 72 G C -3.493 171.366 174.900 -0.067 0.000 1.420 72 G CA -1.475 43.580 45.100 -0.075 0.000 0.796 72 G HN 0.154 nan 8.290 nan 0.000 0.485 73 P HA 0.607 nan 4.420 nan 0.000 0.278 73 P C -0.789 176.495 177.300 -0.027 0.000 1.266 73 P CA -0.560 62.525 63.100 -0.024 0.000 0.807 73 P CB 1.669 33.362 31.700 -0.011 0.000 1.094 74 I N 0.784 121.357 120.570 0.005 0.000 2.466 74 I HA 0.210 4.380 4.170 0.000 0.000 0.289 74 I C -0.316 175.806 176.117 0.009 0.000 1.026 74 I CA -1.086 60.216 61.300 0.003 0.000 1.078 74 I CB 1.954 39.990 38.000 0.060 0.000 1.249 74 I HN 0.108 nan 8.210 nan 0.000 0.429 75 L N 7.000 128.207 121.223 -0.028 0.000 2.334 75 L HA 0.489 4.829 4.340 0.000 0.000 0.286 75 L C 0.370 177.194 176.870 -0.076 0.000 1.108 75 L CA -0.036 54.790 54.840 -0.024 0.000 0.875 75 L CB 0.320 42.365 42.059 -0.022 0.000 1.246 75 L HN 0.662 nan 8.230 nan 0.000 0.439 76 A N 3.720 126.531 122.820 -0.016 0.000 2.354 76 A HA 0.643 4.964 4.320 0.000 0.000 0.281 76 A C 0.288 178.018 177.584 0.244 0.000 1.174 76 A CA 0.139 52.195 52.037 0.031 0.000 0.828 76 A CB -0.064 19.022 19.000 0.144 0.000 1.099 76 A HN 0.749 nan 8.150 nan 0.000 0.516 77 T N -0.923 113.676 114.554 0.075 0.000 2.906 77 T HA 0.713 5.064 4.350 0.000 0.000 0.295 77 T C -0.784 173.903 174.700 -0.022 0.000 1.075 77 T CA -0.702 61.408 62.100 0.017 0.000 1.005 77 T CB 1.447 70.236 68.868 -0.132 0.000 1.136 77 T HN 0.667 nan 8.240 nan 0.000 0.498 78 V N 1.141 120.880 119.914 -0.291 0.000 2.588 78 V HA 0.626 4.746 4.120 0.000 0.000 0.304 78 V C -1.447 174.429 176.094 -0.364 0.000 1.042 78 V CA -0.906 61.263 62.300 -0.217 0.000 0.877 78 V CB 1.586 33.207 31.823 -0.336 0.000 0.996 78 V HN 0.990 nan 8.190 nan 0.000 0.425 79 W N 2.084 123.336 121.300 -0.080 0.000 2.683 79 W HA 0.583 5.243 4.660 0.000 0.000 0.329 79 W C 0.014 176.469 176.519 -0.107 0.000 1.037 79 W CA -0.281 57.032 57.345 -0.053 0.000 1.232 79 W CB 1.556 31.002 29.460 -0.024 0.000 1.390 79 W HN 0.517 nan 8.180 nan 0.000 0.465 80 E N 1.798 122.068 120.200 0.117 0.000 2.242 80 E HA 0.729 5.079 4.350 0.000 0.000 0.275 80 E C 0.169 176.737 176.600 -0.053 0.000 1.002 80 E CA -0.407 55.989 56.400 -0.006 0.000 0.841 80 E CB 1.617 31.299 29.700 -0.029 0.000 1.109 80 E HN 0.705 nan 8.360 nan 0.000 0.394 81 G N 2.414 111.154 108.800 -0.100 0.000 2.345 81 G HA2 -0.048 3.912 3.960 0.000 0.000 0.310 81 G HA3 -0.048 3.912 3.960 0.000 0.000 0.310 81 G C -1.388 173.494 174.900 -0.031 0.000 1.476 81 G CA -0.875 44.225 45.100 0.000 0.000 0.978 81 G HN 0.525 nan 8.290 nan 0.000 0.656 82 K N 0.604 121.111 120.400 0.178 0.000 2.401 82 K HA 0.339 4.659 4.320 0.000 0.000 0.278 82 K C 0.623 177.322 176.600 0.165 0.000 1.018 82 K CA 0.627 56.980 56.287 0.111 0.000 0.981 82 K CB 0.339 32.907 32.500 0.114 0.000 0.933 82 K HN 0.632 nan 8.250 nan 0.000 0.477 83 D N 2.835 123.282 120.400 0.079 0.000 2.792 83 D HA -0.175 4.465 4.640 0.000 0.000 0.231 83 D C 0.642 177.002 176.300 0.100 0.000 1.160 83 D CA 0.766 54.818 54.000 0.087 0.000 0.697 83 D CB -0.581 40.284 40.800 0.108 0.000 1.070 83 D HN 0.403 nan 8.370 nan 0.000 0.426 84 V N -0.414 119.486 119.914 -0.023 0.000 2.427 84 V HA -0.235 3.885 4.120 0.000 0.000 0.248 84 V C 2.351 178.449 176.094 0.006 0.000 1.051 84 V CA 2.034 64.218 62.300 -0.194 0.000 1.048 84 V CB 0.168 31.646 31.823 -0.574 0.000 0.666 84 V HN 0.286 nan 8.190 nan 0.000 0.456 85 V N 0.410 120.338 119.914 0.022 0.000 2.237 85 V HA -0.237 3.883 4.120 0.000 0.000 0.245 85 V C 2.704 178.836 176.094 0.063 0.000 1.046 85 V CA 2.575 64.906 62.300 0.051 0.000 1.007 85 V CB -0.998 30.851 31.823 0.043 0.000 0.638 85 V HN 0.481 nan 8.190 nan 0.000 0.445 86 R N -0.347 120.187 120.500 0.057 0.000 2.096 86 R HA -0.148 4.193 4.340 0.000 0.000 0.235 86 R C 2.371 178.705 176.300 0.057 0.000 1.127 86 R CA 1.340 57.472 56.100 0.052 0.000 0.968 86 R CB -0.229 30.098 30.300 0.044 0.000 0.861 86 R HN 0.521 nan 8.270 nan 0.000 0.440 87 Q N -0.872 118.982 119.800 0.090 0.000 2.224 87 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 87 Q C 1.933 177.951 176.000 0.030 0.000 0.970 87 Q CA 1.373 57.222 55.803 0.076 0.000 0.865 87 Q CB -0.360 28.488 28.738 0.185 0.000 0.922 87 Q HN 0.464 nan 8.270 nan 0.000 0.445 88 G N 1.151 110.014 108.800 0.106 0.000 2.453 88 G HA2 -0.265 3.696 3.960 0.000 0.000 0.215 88 G HA3 -0.265 3.696 3.960 0.000 0.000 0.215 88 G C 1.554 176.510 174.900 0.094 0.000 1.201 88 G CA 0.296 45.495 45.100 0.165 0.000 0.784 88 G HN 0.177 nan 8.290 nan 0.000 0.545 89 R N 0.326 120.864 120.500 0.064 0.000 2.117 89 R HA -0.080 4.260 4.340 0.000 0.000 0.243 89 R C 2.799 179.113 176.300 0.023 0.000 1.143 89 R CA 1.672 57.797 56.100 0.041 0.000 0.968 89 R CB -1.368 28.955 30.300 0.038 0.000 0.863 89 R HN 0.400 nan 8.270 nan 0.000 0.444 90 T N 1.470 116.026 114.554 0.004 0.000 2.643 90 T HA -0.052 4.298 4.350 0.000 0.000 0.264 90 T C 2.017 176.689 174.700 -0.047 0.000 1.045 90 T CA 1.369 63.456 62.100 -0.022 0.000 1.155 90 T CB -0.196 68.650 68.868 -0.035 0.000 0.863 90 T HN 0.180 nan 8.240 nan 0.000 0.420 91 I N 1.019 121.530 120.570 -0.099 0.000 2.335 91 I HA -0.147 4.024 4.170 0.000 0.000 0.251 91 I C 2.247 178.344 176.117 -0.034 0.000 1.129 91 I CA 1.217 62.429 61.300 -0.147 0.000 1.402 91 I CB -0.520 37.243 38.000 -0.395 0.000 1.069 91 I HN 0.227 nan 8.210 nan 0.000 0.424 92 L N 0.334 121.576 121.223 0.031 0.000 2.109 92 L HA 0.090 4.431 4.340 0.000 0.000 0.207 92 L C 1.236 178.136 176.870 0.050 0.000 1.086 92 L CA 0.749 55.633 54.840 0.073 0.000 0.760 92 L CB -1.047 41.063 42.059 0.086 0.000 0.910 92 L HN 0.492 nan 8.230 nan 0.000 0.437 93 G N -0.489 108.327 108.800 0.028 0.000 2.746 93 G HA2 -0.070 3.890 3.960 0.000 0.000 0.685 93 G HA3 -0.070 3.890 3.960 0.000 0.000 0.685 93 G C -0.058 174.862 174.900 0.033 0.000 1.350 93 G CA -0.674 44.439 45.100 0.020 0.000 0.837 93 G HN 0.498 nan 8.290 nan 0.000 0.564 94 A N -0.021 122.815 122.820 0.027 0.000 2.616 94 A HA 0.462 4.782 4.320 0.000 0.000 0.234 94 A C 2.020 179.633 177.584 0.048 0.000 1.024 94 A CA 1.959 54.016 52.037 0.034 0.000 0.758 94 A CB -0.197 18.817 19.000 0.024 0.000 0.939 94 A HN 2.407 nan 8.150 nan 0.000 0.510 95 T N 0.618 115.207 114.554 0.059 0.000 2.777 95 T HA -0.123 4.227 4.350 0.000 0.000 0.266 95 T C 0.953 175.695 174.700 0.069 0.000 1.040 95 T CA 1.150 63.297 62.100 0.078 0.000 1.141 95 T CB -0.406 68.519 68.868 0.096 0.000 0.868 95 T HN 0.668 nan 8.240 nan 0.000 0.444 96 N N 3.097 121.828 118.700 0.052 0.000 2.406 96 N HA 0.173 4.913 4.740 0.000 0.000 0.265 96 N C -2.042 173.489 175.510 0.034 0.000 1.203 96 N CA -2.327 50.746 53.050 0.039 0.000 0.945 96 N CB 1.210 39.714 38.487 0.029 0.000 1.165 96 N HN 0.010 nan 8.380 nan 0.000 0.485 97 P HA -0.179 nan 4.420 nan 0.000 0.218 97 P C 1.117 178.427 177.300 0.017 0.000 1.152 97 P CA 1.130 64.250 63.100 0.032 0.000 0.857 97 P CB 0.226 31.949 31.700 0.039 0.000 0.787 98 L N -2.330 118.902 121.223 0.014 0.000 2.700 98 L HA 0.048 4.388 4.340 0.000 0.000 0.240 98 L C 1.539 178.412 176.870 0.004 0.000 1.162 98 L CA 1.044 55.888 54.840 0.007 0.000 0.874 98 L CB -0.831 41.231 42.059 0.006 0.000 1.001 98 L HN 0.148 nan 8.230 nan 0.000 0.447 99 G N -1.466 107.338 108.800 0.007 0.000 4.399 99 G HA2 0.060 4.020 3.960 0.000 0.000 0.268 99 G HA3 0.060 4.020 3.960 0.000 0.000 0.268 99 G C 0.181 175.083 174.900 0.004 0.000 1.038 99 G CA -0.035 45.068 45.100 0.005 0.000 0.811 99 G HN 0.264 nan 8.290 nan 0.000 0.408 100 S N 0.317 116.020 115.700 0.005 0.000 2.610 100 S HA 0.786 5.256 4.470 0.000 0.000 0.273 100 S C 0.377 174.970 174.600 -0.012 0.000 1.274 100 S CA -0.135 58.067 58.200 0.002 0.000 1.023 100 S CB 2.281 65.488 63.200 0.012 0.000 0.962 100 S HN 0.767 nan 8.310 nan 0.000 0.523 101 A N 1.955 124.765 122.820 -0.018 0.000 2.302 101 A HA 0.705 5.026 4.320 0.000 0.000 0.285 101 A C -2.652 174.904 177.584 -0.046 0.000 1.105 101 A CA -2.016 50.003 52.037 -0.030 0.000 0.816 101 A CB -0.513 18.471 19.000 -0.028 0.000 1.067 101 A HN 0.615 nan 8.150 nan 0.000 0.489 102 P HA 0.358 nan 4.420 nan 0.000 0.269 102 P C 0.974 178.227 177.300 -0.079 0.000 1.209 102 P CA 1.589 64.640 63.100 -0.082 0.000 0.776 102 P CB 0.866 32.519 31.700 -0.077 0.000 0.876 103 G N 0.653 109.393 108.800 -0.100 0.000 2.232 103 G HA2 -0.188 3.772 3.960 0.000 0.000 0.226 103 G HA3 -0.188 3.772 3.960 0.000 0.000 0.226 103 G C 0.313 175.167 174.900 -0.076 0.000 0.996 103 G CA 0.278 45.326 45.100 -0.085 0.000 0.626 103 G HN 0.823 nan 8.290 nan 0.000 0.509 104 T N -1.207 113.306 114.554 -0.068 0.000 2.944 104 T HA 0.746 5.096 4.350 0.000 0.000 0.284 104 T C 1.558 176.253 174.700 -0.008 0.000 1.010 104 T CA -0.167 61.911 62.100 -0.035 0.000 1.025 104 T CB 2.035 70.890 68.868 -0.022 0.000 1.079 104 T HN 0.138 nan 8.240 nan 0.000 0.516 105 I N 0.540 121.154 120.570 0.074 0.000 2.252 105 I HA -0.125 4.046 4.170 0.000 0.000 0.245 105 I C 2.895 179.132 176.117 0.201 0.000 1.102 105 I CA 0.987 62.415 61.300 0.213 0.000 1.385 105 I CB -0.138 38.004 38.000 0.236 0.000 1.064 105 I HN 0.621 nan 8.210 nan 0.000 0.414 106 R N 0.323 120.892 120.500 0.116 0.000 2.092 106 R HA -0.048 4.292 4.340 0.000 0.000 0.231 106 R C 2.221 178.547 176.300 0.042 0.000 1.119 106 R CA 1.477 57.636 56.100 0.099 0.000 0.970 106 R CB -0.867 29.481 30.300 0.079 0.000 0.864 106 R HN 0.413 nan 8.270 nan 0.000 0.440 107 G N 0.839 109.632 108.800 -0.012 0.000 2.551 107 G HA2 -0.152 3.809 3.960 0.000 0.000 0.216 107 G HA3 -0.152 3.809 3.960 0.000 0.000 0.216 107 G C 0.765 175.582 174.900 -0.139 0.000 1.137 107 G CA 0.230 45.296 45.100 -0.056 0.000 0.798 107 G HN 0.175 nan 8.290 nan 0.000 0.536 108 D N 0.090 120.333 120.400 -0.261 0.000 2.183 108 D HA 0.054 4.694 4.640 0.000 0.000 0.205 108 D C 1.432 177.314 176.300 -0.696 0.000 0.962 108 D CA 0.601 54.246 54.000 -0.593 0.000 0.849 108 D CB -0.031 40.203 40.800 -0.944 0.000 0.978 108 D HN 0.375 nan 8.370 nan 0.000 0.488 109 F N -0.050 119.910 119.950 0.017 0.000 2.746 109 F HA 0.362 4.889 4.527 0.000 0.000 0.313 109 F C 1.397 177.211 175.800 0.024 0.000 1.095 109 F CA -0.341 57.672 58.000 0.022 0.000 1.224 109 F CB 0.464 39.481 39.000 0.028 0.000 1.060 109 F HN -0.210 nan 8.300 nan 0.000 0.584 110 G N -0.080 108.810 108.800 0.150 0.000 2.432 110 G HA2 0.594 4.555 3.960 0.000 0.000 0.331 110 G HA3 0.594 4.555 3.960 0.000 0.000 0.331 110 G C 0.113 175.049 174.900 0.059 0.000 1.170 110 G CA -0.273 44.893 45.100 0.110 0.000 0.943 110 G HN 0.099 nan 8.290 nan 0.000 0.483 111 I N -0.967 119.632 120.570 0.048 0.000 4.578 111 I HA 0.226 4.397 4.170 0.000 0.000 0.312 111 I C -0.085 176.042 176.117 0.017 0.000 1.224 111 I CA -0.055 61.260 61.300 0.026 0.000 1.318 111 I CB 0.839 38.851 38.000 0.021 0.000 1.388 111 I HN 0.240 nan 8.210 nan 0.000 0.461 112 D N 2.154 122.562 120.400 0.013 0.000 2.193 112 D HA 0.224 4.864 4.640 0.000 0.000 0.244 112 D C 0.990 177.289 176.300 -0.001 0.000 1.064 112 D CA -0.197 53.799 54.000 -0.006 0.000 0.845 112 D CB 2.618 43.398 40.800 -0.033 0.000 1.148 112 D HN 0.084 nan 8.370 nan 0.000 0.464 113 L N 3.422 124.645 121.223 0.001 0.000 2.064 113 L HA -0.221 4.119 4.340 0.000 0.000 0.216 113 L C 1.926 178.796 176.870 -0.001 0.000 1.077 113 L CA 2.189 57.036 54.840 0.012 0.000 0.766 113 L CB -0.232 41.833 42.059 0.010 0.000 0.890 113 L HN 0.569 nan 8.230 nan 0.000 0.435 114 G N -0.771 107.998 108.800 -0.052 0.000 2.448 114 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 114 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 114 G C 0.748 175.527 174.900 -0.203 0.000 1.135 114 G CA 0.031 45.052 45.100 -0.131 0.000 0.784 114 G HN 0.201 nan 8.290 nan 0.000 0.543 115 R N 1.216 121.648 120.500 -0.114 0.000 2.587 115 R HA 0.177 4.518 4.340 0.000 0.000 0.283 115 R C -0.370 175.969 176.300 0.065 0.000 1.472 115 R CA -0.459 55.612 56.100 -0.047 0.000 1.578 115 R CB 0.185 30.449 30.300 -0.060 0.000 1.130 115 R HN 0.421 nan 8.270 nan 0.000 0.602 116 N N 0.441 119.210 118.700 0.115 0.000 2.389 116 N HA 0.026 4.766 4.740 0.000 0.000 0.260 116 N C 0.686 176.283 175.510 0.146 0.000 1.191 116 N CA -0.523 52.599 53.050 0.120 0.000 0.885 116 N CB 0.271 38.824 38.487 0.111 0.000 1.162 116 N HN 0.062 nan 8.380 nan 0.000 0.512 117 V N -1.554 118.454 119.914 0.157 0.000 0.456 117 V HA -0.398 3.723 4.120 0.000 0.000 0.092 117 V C 0.812 176.968 176.094 0.104 0.000 2.503 117 V CA 1.922 64.299 62.300 0.129 0.000 3.694 117 V CB -2.031 29.868 31.823 0.127 0.000 0.970 117 V HN 0.937 nan 8.190 nan 0.000 1.019 118 C N -1.876 117.491 119.300 0.112 0.000 3.323 118 C HA 0.858 5.318 4.460 0.000 0.000 0.324 118 C C -0.443 174.628 174.990 0.135 0.000 1.428 118 C CA -0.178 58.887 59.018 0.079 0.000 1.368 118 C CB 1.511 29.266 27.740 0.025 0.000 1.731 118 C HN 0.985 nan 8.230 nan 0.000 0.455 119 H N -0.381 118.675 119.070 -0.024 0.000 2.622 119 H HA 0.780 5.336 4.556 0.000 0.000 0.363 119 H C -0.177 175.109 175.328 -0.070 0.000 1.151 119 H CA 0.675 56.728 56.048 0.009 0.000 1.184 119 H CB 1.829 31.622 29.762 0.051 0.000 1.643 119 H HN 1.330 nan 8.280 nan 0.000 0.531 120 G N 1.478 109.848 108.800 -0.718 0.000 2.658 120 G HA2 0.452 4.412 3.960 0.000 0.000 0.292 120 G HA3 0.452 4.412 3.960 0.000 0.000 0.292 120 G C -1.141 173.398 174.900 -0.603 0.000 1.320 120 G CA -0.922 43.814 45.100 -0.606 0.000 0.933 120 G HN 0.675 nan 8.290 nan 0.000 0.476 121 S N -0.284 115.298 115.700 -0.197 0.000 2.617 121 S HA 0.281 4.751 4.470 0.000 0.000 0.269 121 S C 0.565 175.187 174.600 0.037 0.000 1.292 121 S CA -0.264 57.945 58.200 0.015 0.000 1.010 121 S CB 1.373 64.649 63.200 0.126 0.000 0.944 121 S HN 0.756 nan 8.310 nan 0.000 0.536 122 D N -0.645 119.808 120.400 0.088 0.000 2.407 122 D HA 0.131 4.772 4.640 0.000 0.000 0.208 122 D C 0.286 176.625 176.300 0.065 0.000 1.083 122 D CA 0.057 54.103 54.000 0.076 0.000 0.844 122 D CB 0.345 41.202 40.800 0.094 0.000 0.967 122 D HN 0.286 nan 8.370 nan 0.000 0.506 123 S N -0.534 115.206 115.700 0.067 0.000 2.550 123 S HA 0.321 4.791 4.470 0.000 0.000 0.270 123 S C 0.957 175.588 174.600 0.051 0.000 1.145 123 S CA -0.522 57.709 58.200 0.053 0.000 0.852 123 S CB 1.610 64.839 63.200 0.048 0.000 1.119 123 S HN -0.184 nan 8.310 nan 0.000 0.465 124 V N 2.836 122.774 119.914 0.039 0.000 2.231 124 V HA -0.201 3.919 4.120 0.000 0.000 0.250 124 V C 2.136 178.250 176.094 0.033 0.000 1.058 124 V CA 2.470 64.789 62.300 0.033 0.000 1.022 124 V CB -0.868 30.967 31.823 0.021 0.000 0.640 124 V HN 0.891 nan 8.190 nan 0.000 0.445 125 D N 0.107 120.524 120.400 0.029 0.000 2.133 125 D HA -0.145 4.495 4.640 0.000 0.000 0.195 125 D C 2.414 178.733 176.300 0.032 0.000 0.997 125 D CA 1.833 55.848 54.000 0.026 0.000 0.840 125 D CB -0.249 40.564 40.800 0.021 0.000 0.947 125 D HN 0.475 nan 8.370 nan 0.000 0.452 126 S N 0.712 116.439 115.700 0.046 0.000 2.344 126 S HA -0.167 4.303 4.470 0.000 0.000 0.217 126 S C 2.199 176.840 174.600 0.067 0.000 1.033 126 S CA 1.348 59.582 58.200 0.058 0.000 1.017 126 S CB -0.446 62.807 63.200 0.088 0.000 0.941 126 S HN 0.390 nan 8.310 nan 0.000 0.430 127 A N 1.362 124.237 122.820 0.092 0.000 1.884 127 A HA -0.281 4.039 4.320 0.000 0.000 0.219 127 A C 2.076 179.704 177.584 0.073 0.000 1.197 127 A CA 2.193 54.300 52.037 0.117 0.000 0.637 127 A CB -0.906 18.160 19.000 0.111 0.000 0.827 127 A HN 0.633 nan 8.150 nan 0.000 0.450 128 E N -1.102 119.127 120.200 0.048 0.000 2.077 128 E HA -0.230 4.121 4.350 0.000 0.000 0.193 128 E C 2.390 179.003 176.600 0.023 0.000 0.989 128 E CA 0.959 57.378 56.400 0.032 0.000 0.800 128 E CB -0.145 29.568 29.700 0.022 0.000 0.746 128 E HN 0.442 nan 8.360 nan 0.000 0.452 129 R N 0.914 121.422 120.500 0.014 0.000 2.075 129 R HA -0.144 4.197 4.340 0.000 0.000 0.232 129 R C 1.905 178.199 176.300 -0.009 0.000 1.126 129 R CA 1.606 57.705 56.100 -0.002 0.000 0.963 129 R CB -0.210 30.083 30.300 -0.012 0.000 0.858 129 R HN 0.286 nan 8.270 nan 0.000 0.435 130 E N 0.112 120.302 120.200 -0.017 0.000 2.051 130 E HA -0.162 4.188 4.350 0.000 0.000 0.192 130 E C 2.146 178.693 176.600 -0.089 0.000 0.991 130 E CA 1.546 57.910 56.400 -0.060 0.000 0.799 130 E CB -0.148 29.513 29.700 -0.066 0.000 0.748 130 E HN 0.335 nan 8.360 nan 0.000 0.449 131 I N 1.341 121.874 120.570 -0.061 0.000 2.163 131 I HA -0.289 3.882 4.170 0.000 0.000 0.243 131 I C 1.946 178.183 176.117 0.201 0.000 1.085 131 I CA 1.042 62.397 61.300 0.092 0.000 1.347 131 I CB -0.367 37.681 38.000 0.080 0.000 1.044 131 I HN 0.076 nan 8.210 nan 0.000 0.408 132 N N 0.482 119.241 118.700 0.098 0.000 2.443 132 N HA -0.139 4.602 4.740 0.000 0.000 0.184 132 N C 1.468 177.006 175.510 0.047 0.000 1.037 132 N CA 0.716 53.814 53.050 0.080 0.000 0.896 132 N CB -0.076 38.433 38.487 0.036 0.000 0.959 132 N HN 0.222 nan 8.380 nan 0.000 0.442 133 L N -1.306 119.931 121.223 0.023 0.000 2.071 133 L HA 0.117 4.457 4.340 0.000 0.000 0.201 133 L C 1.435 178.202 176.870 -0.172 0.000 1.076 133 L CA 1.362 56.149 54.840 -0.089 0.000 0.755 133 L CB -0.774 41.215 42.059 -0.117 0.000 0.915 133 L HN 0.149 nan 8.230 nan 0.000 0.445 134 W N -0.889 120.285 121.300 -0.210 0.000 2.425 134 W HA -0.011 4.649 4.660 0.000 0.000 0.277 134 W C 0.249 176.408 176.519 -0.601 0.000 1.231 134 W CA 0.567 57.678 57.345 -0.389 0.000 1.248 134 W CB -0.112 29.037 29.460 -0.519 0.000 1.117 134 W HN -0.057 nan 8.180 nan 0.000 0.568 135 F N -0.953 119.069 119.950 0.119 0.000 2.599 135 F HA 0.393 4.920 4.527 0.000 0.000 0.311 135 F C 0.102 175.917 175.800 0.025 0.000 1.076 135 F CA -1.726 56.318 58.000 0.073 0.000 0.937 135 F CB 1.095 40.143 39.000 0.081 0.000 1.282 135 F HN -0.620 nan 8.300 nan 0.000 0.460 136 K N 0.679 121.202 120.400 0.205 0.000 2.090 136 K HA 0.337 4.658 4.320 0.000 0.000 0.250 136 K C 0.634 177.304 176.600 0.117 0.000 1.004 136 K CA -0.602 55.755 56.287 0.116 0.000 0.919 136 K CB 0.762 33.302 32.500 0.067 0.000 1.045 136 K HN 0.467 nan 8.250 nan 0.000 0.471 137 K N 1.043 121.484 120.400 0.068 0.000 2.148 137 K HA -0.165 4.155 4.320 0.000 0.000 0.204 137 K C 1.274 177.898 176.600 0.038 0.000 1.050 137 K CA 1.476 57.790 56.287 0.045 0.000 0.942 137 K CB 0.090 32.607 32.500 0.029 0.000 0.724 137 K HN 0.508 nan 8.250 nan 0.000 0.446 138 E N 0.895 121.120 120.200 0.041 0.000 2.085 138 E HA -0.221 4.129 4.350 0.000 0.000 0.194 138 E C 1.762 178.387 176.600 0.041 0.000 0.994 138 E CA 1.203 57.623 56.400 0.035 0.000 0.801 138 E CB -0.023 29.696 29.700 0.031 0.000 0.743 138 E HN 0.318 nan 8.360 nan 0.000 0.453 139 E N 0.376 120.617 120.200 0.069 0.000 2.267 139 E HA -0.125 4.226 4.350 0.000 0.000 0.197 139 E C 0.031 176.652 176.600 0.035 0.000 0.998 139 E CA 0.340 56.794 56.400 0.091 0.000 0.830 139 E CB -0.057 29.769 29.700 0.209 0.000 0.751 139 E HN 0.215 nan 8.360 nan 0.000 0.491 140 L N 1.459 122.680 121.223 -0.003 0.000 2.290 140 L HA 0.170 4.510 4.340 0.000 0.000 0.284 140 L C -0.231 176.635 176.870 -0.007 0.000 1.078 140 L CA -0.617 54.188 54.840 -0.058 0.000 0.815 140 L CB 1.151 43.165 42.059 -0.075 0.000 1.162 140 L HN -0.220 nan 8.230 nan 0.000 0.435 141 V N 2.112 122.033 119.914 0.011 0.000 2.481 141 V HA 0.326 4.446 4.120 0.000 0.000 0.286 141 V C -0.375 175.842 176.094 0.204 0.000 1.042 141 V CA -0.696 61.654 62.300 0.082 0.000 0.928 141 V CB 1.613 33.460 31.823 0.040 0.000 0.986 141 V HN 0.775 nan 8.190 nan 0.000 0.462 142 D N 3.907 124.436 120.400 0.214 0.000 2.498 142 D HA 0.539 5.179 4.640 0.000 0.000 0.247 142 D C -0.972 175.542 176.300 0.358 0.000 1.070 142 D CA -0.502 53.649 54.000 0.251 0.000 0.842 142 D CB 2.262 43.108 40.800 0.076 0.000 1.361 142 D HN 0.578 nan 8.370 nan 0.000 0.484 143 W N 0.023 121.323 121.300 -0.001 0.000 3.047 143 W HA 0.552 5.213 4.660 0.001 0.000 0.341 143 W C -0.826 175.709 176.519 0.025 0.000 1.225 143 W CA -1.113 56.238 57.345 0.010 0.000 1.150 143 W CB 0.348 29.814 29.460 0.009 0.000 1.470 143 W HN 0.369 nan 8.180 nan 0.000 0.578 144 E N 1.346 121.580 120.200 0.057 0.000 2.227 144 E HA 0.312 4.662 4.350 0.000 0.000 0.282 144 E C -0.266 176.254 176.600 -0.133 0.000 1.015 144 E CA -0.311 56.022 56.400 -0.113 0.000 0.823 144 E CB 1.482 31.177 29.700 -0.009 0.000 1.081 144 E HN 0.386 nan 8.360 nan 0.000 0.396 145 S N 3.346 118.813 115.700 -0.388 0.000 2.510 145 S HA -0.029 4.441 4.470 0.000 0.000 0.279 145 S C 1.040 175.658 174.600 0.031 0.000 1.284 145 S CA -0.116 57.940 58.200 -0.240 0.000 1.059 145 S CB 0.646 63.664 63.200 -0.303 0.000 0.901 145 S HN 0.750 nan 8.310 nan 0.000 0.491 146 N N 4.365 123.161 118.700 0.161 0.000 2.094 146 N HA -0.207 4.534 4.740 0.000 0.000 0.191 146 N C 1.628 177.232 175.510 0.156 0.000 1.023 146 N CA 2.001 55.145 53.050 0.156 0.000 0.857 146 N CB -0.210 38.385 38.487 0.180 0.000 1.013 146 N HN 0.801 nan 8.380 nan 0.000 0.426 147 Q N -0.812 119.081 119.800 0.154 0.000 2.437 147 Q HA 0.004 4.345 4.340 0.000 0.000 0.210 147 Q C 1.969 178.041 176.000 0.119 0.000 0.972 147 Q CA 0.685 56.590 55.803 0.169 0.000 0.903 147 Q CB -0.138 28.669 28.738 0.114 0.000 0.967 147 Q HN 0.590 nan 8.270 nan 0.000 0.486 148 A N 2.541 125.400 122.820 0.066 0.000 1.884 148 A HA -0.309 4.011 4.320 0.000 0.000 0.219 148 A C 1.948 179.568 177.584 0.061 0.000 1.197 148 A CA 2.200 54.279 52.037 0.070 0.000 0.637 148 A CB -0.580 18.468 19.000 0.081 0.000 0.827 148 A HN 0.455 nan 8.150 nan 0.000 0.450 149 K N -2.309 118.082 120.400 -0.014 0.000 2.362 149 K HA -0.189 4.131 4.320 0.000 0.000 0.202 149 K C 1.248 177.661 176.600 -0.311 0.000 1.045 149 K CA 1.584 57.758 56.287 -0.190 0.000 0.936 149 K CB -0.317 31.985 32.500 -0.330 0.000 0.747 149 K HN 0.756 nan 8.250 nan 0.000 0.467 150 W N -0.020 121.272 121.300 -0.014 0.000 3.008 150 W HA 0.390 5.051 4.660 0.001 0.000 0.355 150 W C 1.430 177.898 176.519 -0.084 0.000 1.095 150 W CA -0.687 56.638 57.345 -0.033 0.000 1.738 150 W CB 0.529 29.971 29.460 -0.031 0.000 1.091 150 W HN -0.101 nan 8.180 nan 0.000 0.574 151 I N -1.275 119.311 120.570 0.026 0.000 3.526 151 I HA 0.025 4.195 4.170 0.000 0.000 0.294 151 I C -0.492 175.430 176.117 -0.325 0.000 1.229 151 I CA 0.613 61.768 61.300 -0.240 0.000 1.408 151 I CB 0.498 38.214 38.000 -0.473 0.000 1.127 151 I HN -0.275 nan 8.210 nan 0.000 0.439 152 Y N 0.509 120.829 120.300 0.033 0.000 2.492 152 Y HA 0.374 4.924 4.550 0.001 0.000 0.346 152 Y C 0.324 176.210 175.900 -0.024 0.000 0.997 152 Y CA -1.554 56.550 58.100 0.006 0.000 1.025 152 Y CB 0.935 39.394 38.460 -0.002 0.000 1.263 152 Y HN -0.120 nan 8.280 nan 0.000 0.454 153 E N 0.000 120.299 120.200 0.165 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.438 56.400 0.064 0.000 0.976 153 E CB 0.000 29.730 29.700 0.050 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440