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 3bx1_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADPPPVHDTD GHELRADANY YVLSANRAHG GGLTMAPGHG RHcPLFVSQD DATA SEQUENCE PNGQHDGFPV RITPYGVAPS DKIIRLSTDV RISFRAYTTc LQSTEWHIDS DATA SEQUENCE ELAAGRRHVI TGPVKDPSPS GRENAFRIEK YSGAEVHEYK LMScGDWcQD DATA SEQUENCE LGVFRDLKGG AWFLGATEPY HVVVFKKAPP A 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 1.043 121.441 120.400 -0.003 0.000 2.414 2 D HA 0.489 5.130 4.640 0.001 0.000 0.242 2 D C -2.407 173.888 176.300 -0.009 0.000 1.129 2 D CA -0.768 53.227 54.000 -0.008 0.000 0.885 2 D CB -0.408 40.384 40.800 -0.014 0.000 1.198 2 D HN 0.303 nan 8.370 nan 0.000 0.437 3 P HA 0.078 nan 4.420 nan 0.000 0.267 3 P C -2.324 174.967 177.300 -0.015 0.000 1.195 3 P CA -0.736 62.359 63.100 -0.008 0.000 0.773 3 P CB -0.317 31.373 31.700 -0.015 0.000 0.837 4 P HA 0.127 nan 4.420 nan 0.000 0.270 4 P C -2.513 174.751 177.300 -0.061 0.000 1.223 4 P CA -1.267 61.833 63.100 0.000 0.000 0.785 4 P CB -0.681 31.051 31.700 0.053 0.000 0.923 5 P HA 0.069 nan 4.420 nan 0.000 0.274 5 P C -0.369 176.690 177.300 -0.400 0.000 1.237 5 P CA -0.087 62.842 63.100 -0.284 0.000 0.793 5 P CB 0.488 31.976 31.700 -0.353 0.000 0.977 6 V N 2.825 122.453 119.914 -0.476 0.000 2.732 6 V HA 0.186 4.307 4.120 0.001 0.000 0.297 6 V C 0.715 176.413 176.094 -0.659 0.000 1.060 6 V CA -0.130 61.817 62.300 -0.587 0.000 1.038 6 V CB -0.140 31.216 31.823 -0.779 0.000 1.003 6 V HN 0.571 nan 8.190 nan 0.000 0.481 7 H N 1.799 120.767 119.070 -0.170 0.000 2.569 7 H HA 0.376 4.933 4.556 0.001 0.000 0.357 7 H C -0.627 174.716 175.328 0.025 0.000 1.153 7 H CA -0.872 55.094 56.048 -0.137 0.000 1.193 7 H CB 2.015 31.574 29.762 -0.339 0.000 1.602 7 H HN 0.906 nan 8.280 nan 0.000 0.523 8 D N -0.226 120.246 120.400 0.119 0.000 2.384 8 D HA -0.071 4.570 4.640 0.001 0.000 0.244 8 D C 1.348 177.794 176.300 0.244 0.000 1.251 8 D CA -0.139 53.990 54.000 0.216 0.000 0.961 8 D CB 0.379 41.344 40.800 0.274 0.000 1.116 8 D HN 0.552 nan 8.370 nan 0.000 0.484 9 T N -3.487 111.212 114.554 0.243 0.000 2.929 9 T HA -0.137 4.214 4.350 0.001 0.000 0.271 9 T C 0.754 175.513 174.700 0.099 0.000 1.085 9 T CA 0.920 63.127 62.100 0.179 0.000 1.125 9 T CB -0.290 68.679 68.868 0.169 0.000 0.874 9 T HN 0.320 nan 8.240 nan 0.000 0.494 10 D N 1.034 121.465 120.400 0.052 0.000 2.328 10 D HA 0.276 4.917 4.640 0.001 0.000 0.226 10 D C 1.726 177.803 176.300 -0.370 0.000 1.066 10 D CA 0.734 54.662 54.000 -0.120 0.000 0.861 10 D CB -0.141 40.610 40.800 -0.083 0.000 0.912 10 D HN 0.612 nan 8.370 nan 0.000 0.521 11 G N 0.687 109.397 108.800 -0.150 0.000 2.179 11 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 11 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 11 G C 0.302 175.186 174.900 -0.027 0.000 0.977 11 G CA -0.109 44.930 45.100 -0.102 0.000 0.641 11 G HN 0.390 nan 8.290 nan 0.000 0.533 12 H N 1.175 120.357 119.070 0.187 0.000 2.505 12 H HA 0.441 4.998 4.556 0.001 0.000 0.351 12 H C 0.639 176.058 175.328 0.152 0.000 1.151 12 H CA -0.259 55.892 56.048 0.171 0.000 1.339 12 H CB 0.598 30.439 29.762 0.131 0.000 1.483 12 H HN 0.515 nan 8.280 nan 0.000 0.558 13 E N 1.735 122.052 120.200 0.194 0.000 2.384 13 E HA 0.100 4.450 4.350 0.001 0.000 0.266 13 E C 0.195 176.740 176.600 -0.091 0.000 1.012 13 E CA -0.329 56.020 56.400 -0.084 0.000 0.901 13 E CB 0.833 30.464 29.700 -0.115 0.000 0.967 13 E HN 0.257 nan 8.360 nan 0.000 0.435 14 L N 3.822 124.873 121.223 -0.287 0.000 2.499 14 L HA 0.066 4.407 4.340 0.001 0.000 0.273 14 L C 0.654 177.429 176.870 -0.158 0.000 1.195 14 L CA 0.313 54.938 54.840 -0.358 0.000 0.882 14 L CB -0.073 41.534 42.059 -0.753 0.000 1.133 14 L HN 0.354 nan 8.230 nan 0.000 0.483 15 R N 2.557 123.080 120.500 0.037 0.000 2.589 15 R HA 0.520 4.861 4.340 0.001 0.000 0.293 15 R C -0.325 175.995 176.300 0.033 0.000 0.963 15 R CA -0.862 55.251 56.100 0.020 0.000 0.905 15 R CB 1.719 32.043 30.300 0.041 0.000 1.144 15 R HN 0.696 nan 8.270 nan 0.000 0.459 16 A N 1.970 124.773 122.820 -0.029 0.000 2.584 16 A HA 0.010 4.331 4.320 0.001 0.000 0.239 16 A C 0.311 177.881 177.584 -0.022 0.000 1.043 16 A CA 0.631 52.646 52.037 -0.037 0.000 0.756 16 A CB -0.095 18.874 19.000 -0.051 0.000 0.963 16 A HN 0.872 nan 8.150 nan 0.000 0.511 17 D N -1.211 119.171 120.400 -0.030 0.000 2.792 17 D HA -0.200 4.441 4.640 0.001 0.000 0.192 17 D C 0.565 176.823 176.300 -0.069 0.000 1.007 17 D CA 1.781 55.752 54.000 -0.047 0.000 1.020 17 D CB -1.660 39.112 40.800 -0.047 0.000 1.089 17 D HN 1.193 nan 8.370 nan 0.000 0.438 18 A N 0.176 122.955 122.820 -0.068 0.000 2.313 18 A HA 0.523 4.844 4.320 0.001 0.000 0.261 18 A C 0.298 177.648 177.584 -0.390 0.000 1.090 18 A CA -0.017 51.887 52.037 -0.222 0.000 0.807 18 A CB 0.362 19.215 19.000 -0.244 0.000 1.055 18 A HN 0.198 nan 8.150 nan 0.000 0.492 19 N N -0.237 118.132 118.700 -0.551 0.000 2.425 19 N HA 0.538 5.279 4.740 0.001 0.000 0.268 19 N C -1.793 173.291 175.510 -0.710 0.000 0.991 19 N CA 0.036 52.806 53.050 -0.466 0.000 0.931 19 N CB 1.093 39.399 38.487 -0.301 0.000 1.130 19 N HN 0.541 nan 8.380 nan 0.000 0.493 20 Y N 1.311 121.556 120.300 -0.092 0.000 2.361 20 Y HA 0.343 4.894 4.550 0.001 0.000 0.337 20 Y C -0.566 175.357 175.900 0.037 0.000 0.965 20 Y CA -1.012 57.089 58.100 0.002 0.000 1.091 20 Y CB 0.681 39.221 38.460 0.133 0.000 1.182 20 Y HN 0.433 nan 8.280 nan 0.000 0.450 21 Y N 1.669 122.170 120.300 0.334 0.000 2.497 21 Y HA 0.257 4.808 4.550 0.001 0.000 0.334 21 Y C 0.390 176.476 175.900 0.310 0.000 1.199 21 Y CA -0.573 57.708 58.100 0.302 0.000 1.425 21 Y CB 0.707 39.297 38.460 0.217 0.000 1.291 21 Y HN 0.377 nan 8.280 nan 0.000 0.562 22 V N 6.176 126.361 119.914 0.453 0.000 2.277 22 V HA 0.399 4.520 4.120 0.001 0.000 0.269 22 V C -1.040 175.172 176.094 0.196 0.000 1.036 22 V CA -0.618 61.830 62.300 0.246 0.000 0.821 22 V CB -0.443 31.496 31.823 0.193 0.000 1.052 22 V HN 0.544 nan 8.190 nan 0.000 0.462 23 L N 4.845 126.129 121.223 0.102 0.000 2.375 23 L HA 0.578 4.919 4.340 0.001 0.000 0.268 23 L C 0.925 177.817 176.870 0.036 0.000 1.058 23 L CA 0.327 55.229 54.840 0.104 0.000 0.803 23 L CB 1.847 43.964 42.059 0.095 0.000 1.212 23 L HN 0.686 nan 8.230 nan 0.000 0.451 24 S N 1.161 116.922 115.700 0.102 0.000 2.549 24 S HA 0.223 4.693 4.470 0.001 0.000 0.283 24 S C 1.216 175.802 174.600 -0.022 0.000 1.320 24 S CA 0.018 58.254 58.200 0.061 0.000 1.058 24 S CB 1.085 64.419 63.200 0.225 0.000 0.882 24 S HN 0.741 nan 8.310 nan 0.000 0.498 25 A N 2.734 125.501 122.820 -0.089 0.000 1.933 25 A HA -0.086 4.235 4.320 0.001 0.000 0.218 25 A C 1.104 178.643 177.584 -0.074 0.000 1.175 25 A CA 1.173 53.168 52.037 -0.070 0.000 0.628 25 A CB -0.310 18.641 19.000 -0.081 0.000 0.814 25 A HN 0.682 nan 8.150 nan 0.000 0.444 26 N N -0.478 118.140 118.700 -0.136 0.000 2.469 26 N HA 0.229 4.970 4.740 0.001 0.000 0.253 26 N C 0.564 175.976 175.510 -0.163 0.000 0.970 26 N CA -0.561 52.346 53.050 -0.239 0.000 0.940 26 N CB 0.773 38.901 38.487 -0.600 0.000 1.128 26 N HN 0.002 nan 8.380 nan 0.000 0.503 27 R N 2.702 123.154 120.500 -0.079 0.000 2.152 27 R HA -0.013 4.328 4.340 0.001 0.000 0.232 27 R C 1.464 177.766 176.300 0.002 0.000 1.117 27 R CA 1.031 57.120 56.100 -0.018 0.000 0.981 27 R CB -1.164 29.127 30.300 -0.015 0.000 0.870 27 R HN 0.679 nan 8.270 nan 0.000 0.451 28 A N 0.758 123.557 122.820 -0.035 0.000 2.131 28 A HA -0.175 4.146 4.320 0.001 0.000 0.220 28 A C 1.126 178.832 177.584 0.203 0.000 1.158 28 A CA 1.418 53.477 52.037 0.038 0.000 0.665 28 A CB -0.537 18.467 19.000 0.007 0.000 0.795 28 A HN 0.285 nan 8.150 nan 0.000 0.460 29 H N -1.143 117.975 119.070 0.080 0.000 2.539 29 H HA 0.393 4.950 4.556 0.002 0.000 0.269 29 H C 1.303 176.751 175.328 0.201 0.000 0.980 29 H CA 0.205 56.328 56.048 0.125 0.000 1.152 29 H CB -0.161 29.675 29.762 0.124 0.000 1.407 29 H HN 0.673 nan 8.280 nan 0.000 0.564 30 G N -1.274 107.676 108.800 0.250 0.000 2.331 30 G HA2 0.142 4.103 3.960 0.001 0.000 0.479 30 G HA3 0.142 4.103 3.960 0.001 0.000 0.479 30 G C 0.228 175.181 174.900 0.088 0.000 1.262 30 G CA -0.470 44.723 45.100 0.156 0.000 1.029 30 G HN 0.537 nan 8.290 nan 0.000 0.487 31 G N -0.917 107.895 108.800 0.019 0.000 2.583 31 G HA2 0.802 4.763 3.960 0.001 0.000 0.280 31 G HA3 0.802 4.763 3.960 0.001 0.000 0.280 31 G C 0.882 175.837 174.900 0.093 0.000 1.376 31 G CA 0.521 45.630 45.100 0.016 0.000 1.043 31 G HN 1.725 nan 8.290 nan 0.000 0.538 32 G N -1.709 107.141 108.800 0.083 0.000 2.553 32 G HA2 0.439 4.400 3.960 0.001 0.000 0.278 32 G HA3 0.439 4.400 3.960 0.001 0.000 0.278 32 G C -0.793 174.215 174.900 0.180 0.000 1.349 32 G CA -0.463 44.737 45.100 0.167 0.000 1.037 32 G HN 0.355 nan 8.290 nan 0.000 0.508 33 L N 0.386 121.792 121.223 0.305 0.000 2.325 33 L HA 0.569 4.910 4.340 0.001 0.000 0.279 33 L C 0.940 177.953 176.870 0.239 0.000 1.054 33 L CA -0.266 54.797 54.840 0.371 0.000 0.804 33 L CB 1.122 43.559 42.059 0.630 0.000 1.200 33 L HN 0.781 nan 8.230 nan 0.000 0.436 34 T N 0.158 114.747 114.554 0.057 0.000 2.604 34 T HA 0.689 5.040 4.350 0.001 0.000 0.267 34 T C -0.339 174.309 174.700 -0.087 0.000 0.923 34 T CA -0.862 61.075 62.100 -0.271 0.000 1.077 34 T CB 1.383 70.062 68.868 -0.315 0.000 1.392 34 T HN 0.306 nan 8.240 nan 0.000 0.531 35 M N 0.647 120.244 119.600 -0.006 0.000 2.393 35 M HA 0.712 5.193 4.480 0.001 0.000 0.316 35 M C -1.192 175.196 176.300 0.147 0.000 1.087 35 M CA -0.777 54.606 55.300 0.139 0.000 0.937 35 M CB 2.232 34.925 32.600 0.154 0.000 1.668 35 M HN 0.907 nan 8.290 nan 0.000 0.438 36 A N 4.156 127.108 122.820 0.220 0.000 2.422 36 A HA 0.991 5.311 4.320 0.001 0.000 0.302 36 A C -2.932 174.822 177.584 0.285 0.000 1.041 36 A CA -1.416 50.747 52.037 0.210 0.000 0.708 36 A CB 1.532 20.634 19.000 0.169 0.000 1.257 36 A HN 0.450 nan 8.150 nan 0.000 0.414 37 P HA 0.410 nan 4.420 nan 0.000 0.283 37 P C 0.529 177.822 177.300 -0.011 0.000 1.271 37 P CA -0.091 63.080 63.100 0.119 0.000 0.841 37 P CB 0.923 32.644 31.700 0.034 0.000 1.122 38 G N 1.046 109.825 108.800 -0.033 0.000 2.341 38 G HA2 -0.158 3.803 3.960 0.001 0.000 0.231 38 G HA3 -0.158 3.803 3.960 0.001 0.000 0.231 38 G C 1.051 175.765 174.900 -0.309 0.000 1.206 38 G CA 0.080 45.069 45.100 -0.186 0.000 0.865 38 G HN 0.572 nan 8.290 nan 0.000 0.515 39 H N 1.913 120.898 119.070 -0.142 0.000 2.337 39 H HA -0.219 4.338 4.556 0.001 0.000 0.288 39 H C 2.373 177.637 175.328 -0.106 0.000 1.117 39 H CA 1.967 57.934 56.048 -0.134 0.000 1.205 39 H CB -0.925 28.801 29.762 -0.059 0.000 1.353 39 H HN 0.565 nan 8.280 nan 0.000 0.480 40 G N 0.080 108.910 108.800 0.049 0.000 2.680 40 G HA2 -0.028 3.933 3.960 0.001 0.000 0.224 40 G HA3 -0.028 3.933 3.960 0.001 0.000 0.224 40 G C 0.668 175.646 174.900 0.132 0.000 1.454 40 G CA -0.069 45.082 45.100 0.085 0.000 0.900 40 G HN 0.323 nan 8.290 nan 0.000 0.570 41 R N 0.577 121.138 120.500 0.102 0.000 2.296 41 R HA 0.218 4.558 4.340 0.001 0.000 0.323 41 R C 0.890 177.280 176.300 0.150 0.000 1.067 41 R CA -0.145 56.043 56.100 0.147 0.000 0.946 41 R CB 0.082 30.439 30.300 0.096 0.000 0.991 41 R HN 0.546 nan 8.270 nan 0.000 0.448 42 H N 2.558 121.669 119.070 0.067 0.000 2.284 42 H HA -0.041 4.516 4.556 0.001 0.000 0.304 42 H C 0.426 175.804 175.328 0.082 0.000 1.069 42 H CA 1.007 57.103 56.048 0.079 0.000 1.327 42 H CB 0.275 30.081 29.762 0.072 0.000 1.387 42 H HN 0.506 nan 8.280 nan 0.000 0.498 43 c N 3.894 122.609 118.600 0.192 0.000 2.466 43 c HA 0.253 4.824 4.570 0.001 0.000 0.379 43 c C -1.557 172.566 174.090 0.055 0.000 1.251 43 c CA -1.524 54.866 56.329 0.102 0.000 2.263 43 c CB 1.193 43.752 42.510 0.082 0.000 2.511 43 c HN 0.363 nan 8.230 nan 0.000 0.573 44 P HA 0.157 nan 4.420 nan 0.000 0.271 44 P C -0.899 176.343 177.300 -0.098 0.000 1.216 44 P CA -0.210 62.856 63.100 -0.057 0.000 0.776 44 P CB 0.443 32.071 31.700 -0.120 0.000 0.881 45 L N 3.138 124.350 121.223 -0.019 0.000 2.380 45 L HA 0.238 4.579 4.340 0.001 0.000 0.273 45 L C 0.617 177.456 176.870 -0.051 0.000 1.138 45 L CA -0.132 54.745 54.840 0.063 0.000 0.832 45 L CB -1.086 41.045 42.059 0.120 0.000 1.124 45 L HN 0.266 nan 8.230 nan 0.000 0.454 46 F N 1.801 121.768 119.950 0.029 0.000 2.371 46 F HA 0.347 4.874 4.527 0.001 0.000 0.329 46 F C 0.513 176.375 175.800 0.103 0.000 1.107 46 F CA -0.443 57.565 58.000 0.013 0.000 1.137 46 F CB 1.201 40.174 39.000 -0.045 0.000 1.214 46 F HN 0.209 nan 8.300 nan 0.000 0.536 47 V N 2.810 122.829 119.914 0.174 0.000 2.530 47 V HA 0.660 4.781 4.120 0.001 0.000 0.282 47 V C -0.326 175.903 176.094 0.225 0.000 1.048 47 V CA -0.036 62.338 62.300 0.122 0.000 0.997 47 V CB 0.570 32.170 31.823 -0.373 0.000 0.987 47 V HN 0.836 nan 8.190 nan 0.000 0.477 48 S N 4.908 120.736 115.700 0.214 0.000 2.661 48 S HA 0.571 5.042 4.470 0.001 0.000 0.285 48 S C -0.848 173.814 174.600 0.103 0.000 1.138 48 S CA -0.812 57.480 58.200 0.154 0.000 0.855 48 S CB 1.894 65.126 63.200 0.053 0.000 1.136 48 S HN 1.018 nan 8.310 nan 0.000 0.484 49 Q N 0.741 120.585 119.800 0.074 0.000 2.322 49 Q HA 0.249 4.589 4.340 0.001 0.000 0.265 49 Q C -1.416 174.520 176.000 -0.107 0.000 0.985 49 Q CA -0.538 55.294 55.803 0.048 0.000 0.849 49 Q CB 1.344 30.128 28.738 0.076 0.000 1.274 49 Q HN 0.769 nan 8.270 nan 0.000 0.449 50 D N 4.988 125.306 120.400 -0.136 0.000 2.401 50 D HA 0.049 4.690 4.640 0.001 0.000 0.254 50 D C -1.820 174.234 176.300 -0.410 0.000 1.192 50 D CA -1.482 52.360 54.000 -0.262 0.000 0.885 50 D CB 1.552 42.272 40.800 -0.133 0.000 1.147 50 D HN 0.413 nan 8.370 nan 0.000 0.478 51 P HA -0.053 nan 4.420 nan 0.000 0.226 51 P C 0.130 177.140 177.300 -0.482 0.000 1.153 51 P CA 0.373 62.854 63.100 -1.032 0.000 0.777 51 P CB 0.192 31.094 31.700 -1.329 0.000 0.794 52 N N 0.311 118.748 118.700 -0.438 0.000 2.437 52 N HA 0.085 4.826 4.740 0.001 0.000 0.243 52 N C 1.487 176.828 175.510 -0.281 0.000 1.041 52 N CA 0.028 52.822 53.050 -0.427 0.000 0.940 52 N CB 0.417 38.410 38.487 -0.823 0.000 1.133 52 N HN -0.104 nan 8.380 nan 0.000 0.506 53 G N 2.460 111.167 108.800 -0.154 0.000 2.532 53 G HA2 -0.268 3.693 3.960 0.001 0.000 0.222 53 G HA3 -0.268 3.693 3.960 0.001 0.000 0.222 53 G C 1.041 175.904 174.900 -0.061 0.000 1.102 53 G CA 0.714 45.774 45.100 -0.067 0.000 0.742 53 G HN 0.520 nan 8.290 nan 0.000 0.577 54 Q N -0.143 119.596 119.800 -0.101 0.000 2.403 54 Q HA 0.137 4.478 4.340 0.001 0.000 0.203 54 Q C 0.136 176.207 176.000 0.118 0.000 0.932 54 Q CA 0.154 55.948 55.803 -0.015 0.000 0.945 54 Q CB 0.059 28.792 28.738 -0.008 0.000 1.045 54 Q HN 0.717 nan 8.270 nan 0.000 0.511 55 H N -0.341 118.661 119.070 -0.114 0.000 2.504 55 H HA 0.153 4.710 4.556 0.001 0.000 0.322 55 H C -0.166 175.063 175.328 -0.165 0.000 1.055 55 H CA -0.694 55.264 56.048 -0.150 0.000 1.231 55 H CB 1.447 31.111 29.762 -0.163 0.000 1.417 55 H HN 0.006 nan 8.280 nan 0.000 0.472 56 D N 2.706 123.022 120.400 -0.139 0.000 2.323 56 D HA 0.065 4.706 4.640 0.001 0.000 0.209 56 D C 1.594 177.815 176.300 -0.132 0.000 0.973 56 D CA 1.017 54.853 54.000 -0.273 0.000 0.874 56 D CB 0.428 40.741 40.800 -0.811 0.000 0.930 56 D HN 0.941 nan 8.370 nan 0.000 0.521 57 G N 0.202 108.909 108.800 -0.154 0.000 2.553 57 G HA2 -0.252 3.708 3.960 0.001 0.000 0.242 57 G HA3 -0.252 3.708 3.960 0.001 0.000 0.242 57 G C -0.524 174.333 174.900 -0.071 0.000 1.277 57 G CA -0.529 44.451 45.100 -0.200 0.000 0.910 57 G HN 0.119 nan 8.290 nan 0.000 0.576 58 F N 2.554 122.625 119.950 0.202 0.000 2.432 58 F HA 0.642 5.170 4.527 0.001 0.000 0.329 58 F C -1.380 174.708 175.800 0.481 0.000 1.076 58 F CA -1.937 56.213 58.000 0.250 0.000 1.018 58 F CB 1.689 40.633 39.000 -0.093 0.000 1.201 58 F HN 0.352 nan 8.300 nan 0.000 0.489 59 P HA 0.298 nan 4.420 nan 0.000 0.279 59 P C -0.909 176.577 177.300 0.311 0.000 1.252 59 P CA -0.289 62.898 63.100 0.146 0.000 0.811 59 P CB 1.867 33.340 31.700 -0.377 0.000 1.035 60 V N 2.462 122.487 119.914 0.184 0.000 2.769 60 V HA 0.494 4.615 4.120 0.001 0.000 0.312 60 V C 0.165 176.240 176.094 -0.032 0.000 1.058 60 V CA -0.749 61.564 62.300 0.022 0.000 0.952 60 V CB 1.873 33.650 31.823 -0.077 0.000 1.019 60 V HN 0.472 nan 8.190 nan 0.000 0.445 61 R N 2.986 123.416 120.500 -0.117 0.000 2.534 61 R HA 0.707 5.048 4.340 0.001 0.000 0.301 61 R C -1.301 174.905 176.300 -0.157 0.000 0.961 61 R CA -0.232 55.811 56.100 -0.096 0.000 0.871 61 R CB 1.678 31.922 30.300 -0.093 0.000 1.170 61 R HN 0.612 nan 8.270 nan 0.000 0.446 62 I N 2.226 122.725 120.570 -0.118 0.000 2.433 62 I HA 0.444 4.614 4.170 0.001 0.000 0.292 62 I C -0.349 175.697 176.117 -0.119 0.000 1.001 62 I CA -0.553 60.645 61.300 -0.170 0.000 1.119 62 I CB 2.289 40.147 38.000 -0.237 0.000 1.289 62 I HN 0.644 nan 8.210 nan 0.000 0.438 63 T N 2.954 117.447 114.554 -0.102 0.000 2.912 63 T HA 0.547 4.898 4.350 0.001 0.000 0.299 63 T C -2.917 171.757 174.700 -0.044 0.000 1.052 63 T CA -2.450 59.606 62.100 -0.073 0.000 0.996 63 T CB 2.025 70.850 68.868 -0.071 0.000 1.070 63 T HN 0.084 nan 8.240 nan 0.000 0.465 64 P HA 0.135 nan 4.420 nan 0.000 0.266 64 P C -1.066 176.253 177.300 0.032 0.000 1.195 64 P CA -0.231 62.868 63.100 -0.002 0.000 0.768 64 P CB 0.062 31.750 31.700 -0.020 0.000 0.838 65 Y N 3.082 123.357 120.300 -0.041 0.000 2.359 65 Y HA 0.397 4.948 4.550 0.001 0.000 0.330 65 Y C 1.282 177.162 175.900 -0.034 0.000 1.143 65 Y CA 1.583 59.664 58.100 -0.033 0.000 1.318 65 Y CB 0.129 38.571 38.460 -0.030 0.000 1.234 65 Y HN 0.829 nan 8.280 nan 0.000 0.522 66 G N 2.434 111.159 108.800 -0.125 0.000 2.642 66 G HA2 -0.242 3.719 3.960 0.001 0.000 0.231 66 G HA3 -0.242 3.719 3.960 0.001 0.000 0.231 66 G C -0.990 173.895 174.900 -0.026 0.000 1.338 66 G CA -0.652 44.443 45.100 -0.009 0.000 0.883 66 G HN 0.961 nan 8.290 nan 0.000 0.570 67 V N 1.321 121.230 119.914 -0.007 0.000 2.617 67 V HA 0.422 4.542 4.120 0.001 0.000 0.304 67 V C 1.487 177.568 176.094 -0.022 0.000 1.040 67 V CA 0.928 63.217 62.300 -0.019 0.000 1.149 67 V CB 0.475 32.291 31.823 -0.012 0.000 0.914 67 V HN 2.294 nan 8.190 nan 0.000 0.487 68 A N 9.544 132.346 122.820 -0.030 0.000 2.491 68 A HA 0.534 4.855 4.320 0.001 0.000 0.261 68 A C -1.793 175.776 177.584 -0.025 0.000 1.101 68 A CA -0.829 51.189 52.037 -0.031 0.000 0.772 68 A CB -0.293 18.686 19.000 -0.035 0.000 1.043 68 A HN 0.823 nan 8.150 nan 0.000 0.501 69 P HA 0.247 nan 4.420 nan 0.000 0.284 69 P C 0.782 178.066 177.300 -0.026 0.000 1.258 69 P CA -0.266 62.820 63.100 -0.024 0.000 0.824 69 P CB 1.595 33.279 31.700 -0.027 0.000 1.038 70 S N 0.676 116.362 115.700 -0.022 0.000 2.406 70 S HA -0.141 4.330 4.470 0.001 0.000 0.228 70 S C 1.228 175.814 174.600 -0.024 0.000 1.020 70 S CA 1.255 59.442 58.200 -0.022 0.000 0.965 70 S CB -0.799 62.390 63.200 -0.018 0.000 0.798 70 S HN 0.591 nan 8.310 nan 0.000 0.488 71 D N 0.649 121.033 120.400 -0.026 0.000 2.213 71 D HA -0.037 4.604 4.640 0.001 0.000 0.205 71 D C 0.490 176.770 176.300 -0.033 0.000 0.961 71 D CA 0.602 54.585 54.000 -0.028 0.000 0.853 71 D CB -0.339 40.444 40.800 -0.028 0.000 0.967 71 D HN 0.298 nan 8.370 nan 0.000 0.496 72 K N -0.418 119.958 120.400 -0.040 0.000 3.467 72 K HA -0.113 4.208 4.320 0.001 0.000 0.309 72 K C -0.147 176.417 176.600 -0.061 0.000 1.350 72 K CA 0.257 56.516 56.287 -0.047 0.000 0.934 72 K CB -1.928 30.549 32.500 -0.038 0.000 1.312 72 K HN 0.332 nan 8.250 nan 0.000 0.461 73 I N 2.356 122.883 120.570 -0.071 0.000 2.474 73 I HA 0.128 4.299 4.170 0.001 0.000 0.287 73 I C 1.170 177.206 176.117 -0.135 0.000 1.048 73 I CA -0.738 60.501 61.300 -0.102 0.000 1.383 73 I CB 0.263 38.204 38.000 -0.098 0.000 1.412 73 I HN -0.076 nan 8.210 nan 0.000 0.531 74 I N 6.971 127.424 120.570 -0.195 0.000 2.416 74 I HA 0.215 4.386 4.170 0.001 0.000 0.288 74 I C 0.761 176.727 176.117 -0.252 0.000 1.051 74 I CA -0.077 61.082 61.300 -0.235 0.000 1.375 74 I CB 0.039 37.834 38.000 -0.340 0.000 1.407 74 I HN 0.454 nan 8.210 nan 0.000 0.516 75 R N 5.263 125.650 120.500 -0.188 0.000 2.732 75 R HA 0.611 4.951 4.340 0.001 0.000 0.278 75 R C -0.512 175.701 176.300 -0.145 0.000 0.976 75 R CA -1.111 54.894 56.100 -0.158 0.000 0.963 75 R CB 1.812 32.053 30.300 -0.099 0.000 1.150 75 R HN 0.410 nan 8.270 nan 0.000 0.478 76 L N 1.131 122.287 121.223 -0.112 0.000 2.483 76 L HA -0.054 4.287 4.340 0.001 0.000 0.275 76 L C 0.738 177.591 176.870 -0.028 0.000 1.220 76 L CA 0.571 55.377 54.840 -0.057 0.000 0.833 76 L CB 0.513 42.582 42.059 0.017 0.000 1.102 76 L HN 0.817 nan 8.230 nan 0.000 0.490 77 S N 0.002 115.699 115.700 -0.006 0.000 3.581 77 S HA -0.165 4.306 4.470 0.001 0.000 0.354 77 S C -0.047 174.541 174.600 -0.020 0.000 1.059 77 S CA 1.010 59.209 58.200 -0.001 0.000 1.060 77 S CB -1.110 62.096 63.200 0.011 0.000 0.908 77 S HN 0.829 nan 8.310 nan 0.000 0.475 78 T N 1.983 116.517 114.554 -0.032 0.000 2.881 78 T HA 0.298 4.649 4.350 0.001 0.000 0.290 78 T C -0.596 174.085 174.700 -0.033 0.000 1.000 78 T CA -0.811 61.268 62.100 -0.035 0.000 0.978 78 T CB 1.298 70.140 68.868 -0.044 0.000 0.997 78 T HN 0.027 nan 8.240 nan 0.000 0.443 79 D N 2.724 123.100 120.400 -0.039 0.000 2.458 79 D HA 0.317 4.958 4.640 0.001 0.000 0.243 79 D C 0.319 176.649 176.300 0.051 0.000 1.146 79 D CA 0.287 54.254 54.000 -0.055 0.000 0.877 79 D CB 0.888 41.581 40.800 -0.177 0.000 1.176 79 D HN 0.405 nan 8.370 nan 0.000 0.461 80 V N 0.028 119.995 119.914 0.088 0.000 3.078 80 V HA 0.613 4.734 4.120 0.001 0.000 0.311 80 V C -0.219 176.020 176.094 0.242 0.000 1.138 80 V CA -1.226 61.149 62.300 0.125 0.000 1.007 80 V CB 2.282 34.104 31.823 -0.003 0.000 1.045 80 V HN 0.311 nan 8.190 nan 0.000 0.432 81 R N 1.617 122.228 120.500 0.186 0.000 2.486 81 R HA 0.814 5.155 4.340 0.001 0.000 0.286 81 R C -1.052 175.216 176.300 -0.054 0.000 0.999 81 R CA -0.584 55.615 56.100 0.164 0.000 0.993 81 R CB 1.764 32.113 30.300 0.081 0.000 1.084 81 R HN 0.759 nan 8.270 nan 0.000 0.487 82 I N 1.228 121.686 120.570 -0.187 0.000 2.533 82 I HA 0.276 4.447 4.170 0.001 0.000 0.290 82 I C -0.501 175.219 176.117 -0.662 0.000 1.056 82 I CA -0.499 60.422 61.300 -0.632 0.000 1.057 82 I CB 2.186 39.396 38.000 -1.317 0.000 1.240 82 I HN 0.680 nan 8.210 nan 0.000 0.423 83 S N 4.571 119.950 115.700 -0.536 0.000 2.564 83 S HA 0.671 5.142 4.470 0.001 0.000 0.274 83 S C -0.978 173.481 174.600 -0.235 0.000 1.124 83 S CA -0.737 57.281 58.200 -0.303 0.000 0.869 83 S CB 1.726 64.868 63.200 -0.097 0.000 1.105 83 S HN 0.250 nan 8.310 nan 0.000 0.472 84 F N 1.832 121.806 119.950 0.041 0.000 2.399 84 F HA 0.481 5.009 4.527 0.001 0.000 0.342 84 F C 1.348 177.079 175.800 -0.114 0.000 1.106 84 F CA -0.688 57.344 58.000 0.054 0.000 1.196 84 F CB 0.878 39.959 39.000 0.136 0.000 1.163 84 F HN 0.568 nan 8.300 nan 0.000 0.547 85 R N 3.121 123.704 120.500 0.139 0.000 2.308 85 R HA 0.643 4.984 4.340 0.001 0.000 0.325 85 R C -1.312 174.830 176.300 -0.263 0.000 1.161 85 R CA 0.104 56.159 56.100 -0.076 0.000 1.022 85 R CB -0.369 29.924 30.300 -0.013 0.000 1.091 85 R HN 0.800 nan 8.270 nan 0.000 0.497 86 A N 4.115 126.568 122.820 -0.613 0.000 2.586 86 A HA 0.560 4.881 4.320 0.001 0.000 0.291 86 A C -2.124 174.833 177.584 -1.045 0.000 1.062 86 A CA -0.688 50.844 52.037 -0.841 0.000 0.666 86 A CB 1.135 19.373 19.000 -1.269 0.000 1.281 86 A HN 0.543 nan 8.150 nan 0.000 0.421 87 Y N -0.030 120.121 120.300 -0.248 0.000 2.477 87 Y HA 0.723 5.273 4.550 0.001 0.000 0.347 87 Y C 0.676 176.521 175.900 -0.090 0.000 0.981 87 Y CA 0.075 58.107 58.100 -0.114 0.000 1.033 87 Y CB 2.746 41.164 38.460 -0.071 0.000 1.245 87 Y HN 0.973 nan 8.280 nan 0.000 0.455 88 T N -3.735 110.858 114.554 0.064 0.000 2.883 88 T HA 0.280 4.631 4.350 0.001 0.000 0.296 88 T C 0.733 175.470 174.700 0.062 0.000 1.117 88 T CA -0.260 61.868 62.100 0.047 0.000 1.006 88 T CB 1.380 70.264 68.868 0.027 0.000 1.191 88 T HN 0.671 nan 8.240 nan 0.000 0.508 89 T N -1.603 112.986 114.554 0.058 0.000 2.962 89 T HA -0.078 4.272 4.350 0.001 0.000 0.270 89 T C 1.975 176.699 174.700 0.040 0.000 1.088 89 T CA 1.168 63.294 62.100 0.043 0.000 1.127 89 T CB -1.236 67.651 68.868 0.031 0.000 0.883 89 T HN 0.722 nan 8.240 nan 0.000 0.493 90 c N 0.760 119.390 118.600 0.050 0.000 2.432 90 c HA 0.313 4.884 4.570 0.001 0.000 0.280 90 c C 1.531 175.645 174.090 0.040 0.000 1.353 90 c CA -0.550 55.807 56.329 0.047 0.000 1.766 90 c CB -1.728 40.814 42.510 0.054 0.000 1.924 90 c HN 0.713 nan 8.230 nan 0.000 0.509 91 L N 0.133 121.382 121.223 0.043 0.000 3.660 91 L HA -0.259 4.082 4.340 0.001 0.000 0.440 91 L C 0.034 176.926 176.870 0.036 0.000 1.262 91 L CA 0.605 55.471 54.840 0.044 0.000 0.837 91 L CB -1.894 40.189 42.059 0.039 0.000 1.689 91 L HN 0.604 nan 8.230 nan 0.000 0.890 92 Q N -1.247 118.574 119.800 0.034 0.000 2.528 92 Q HA 0.562 4.903 4.340 0.001 0.000 0.289 92 Q C 0.006 176.026 176.000 0.034 0.000 1.091 92 Q CA -0.791 55.033 55.803 0.035 0.000 0.797 92 Q CB 2.191 30.953 28.738 0.040 0.000 1.466 92 Q HN 0.181 nan 8.270 nan 0.000 0.436 93 S N 0.035 115.760 115.700 0.043 0.000 2.558 93 S HA -0.023 4.448 4.470 0.001 0.000 0.293 93 S C 0.778 175.424 174.600 0.077 0.000 1.292 93 S CA 0.512 58.743 58.200 0.051 0.000 1.063 93 S CB 0.202 63.442 63.200 0.066 0.000 0.831 93 S HN 0.678 nan 8.310 nan 0.000 0.499 94 T N 1.299 115.898 114.554 0.076 0.000 3.163 94 T HA 0.255 4.606 4.350 0.001 0.000 0.252 94 T C 0.374 175.211 174.700 0.229 0.000 1.056 94 T CA -0.360 61.836 62.100 0.159 0.000 0.947 94 T CB -0.191 68.752 68.868 0.125 0.000 1.016 94 T HN 0.732 nan 8.240 nan 0.000 0.554 95 E N 1.024 121.328 120.200 0.174 0.000 2.360 95 E HA 0.146 4.497 4.350 0.001 0.000 0.269 95 E C -0.733 176.087 176.600 0.367 0.000 1.022 95 E CA -0.885 55.631 56.400 0.193 0.000 0.887 95 E CB 0.430 30.214 29.700 0.141 0.000 0.990 95 E HN 0.370 nan 8.360 nan 0.000 0.426 96 W N 3.671 124.990 121.300 0.032 0.000 2.218 96 W HA 0.213 4.874 4.660 0.002 0.000 0.326 96 W C 0.231 176.971 176.519 0.368 0.000 1.276 96 W CA -0.173 57.210 57.345 0.062 0.000 1.210 96 W CB 0.013 29.353 29.460 -0.199 0.000 1.143 96 W HN 0.610 nan 8.180 nan 0.000 0.563 97 H N 0.085 119.446 119.070 0.484 0.000 2.985 97 H HA 0.695 5.252 4.556 0.001 0.000 0.360 97 H C -1.601 173.927 175.328 0.333 0.000 1.221 97 H CA -1.277 55.015 56.048 0.407 0.000 1.121 97 H CB 1.361 31.235 29.762 0.186 0.000 1.854 97 H HN 0.430 nan 8.280 nan 0.000 0.551 98 I N 1.245 121.990 120.570 0.292 0.000 2.498 98 I HA 0.216 4.387 4.170 0.001 0.000 0.301 98 I C -0.430 175.825 176.117 0.231 0.000 0.984 98 I CA -0.759 60.657 61.300 0.192 0.000 1.204 98 I CB 1.039 39.100 38.000 0.102 0.000 1.362 98 I HN 0.681 nan 8.210 nan 0.000 0.471 99 D N 4.837 125.346 120.400 0.181 0.000 2.571 99 D HA -0.084 4.557 4.640 0.001 0.000 0.231 99 D C 0.101 176.464 176.300 0.104 0.000 1.133 99 D CA 0.467 54.570 54.000 0.172 0.000 0.862 99 D CB 0.674 41.566 40.800 0.152 0.000 1.179 99 D HN 0.498 nan 8.370 nan 0.000 0.474 100 S N 1.610 117.356 115.700 0.076 0.000 2.573 100 S HA -0.111 4.360 4.470 0.001 0.000 0.297 100 S C 1.298 175.898 174.600 0.000 0.000 1.280 100 S CA -0.038 58.166 58.200 0.007 0.000 1.061 100 S CB 0.406 63.608 63.200 0.003 0.000 0.812 100 S HN 0.319 nan 8.310 nan 0.000 0.500 101 E N 2.503 122.643 120.200 -0.100 0.000 2.273 101 E HA -0.167 4.184 4.350 0.001 0.000 0.198 101 E C 1.050 177.711 176.600 0.101 0.000 1.002 101 E CA 1.043 57.372 56.400 -0.119 0.000 0.828 101 E CB -0.124 29.259 29.700 -0.529 0.000 0.747 101 E HN 0.565 nan 8.360 nan 0.000 0.491 102 L N -0.384 120.869 121.223 0.050 0.000 2.592 102 L HA 0.157 4.498 4.340 0.001 0.000 0.227 102 L C 0.661 177.575 176.870 0.074 0.000 1.127 102 L CA 0.156 55.039 54.840 0.073 0.000 0.884 102 L CB -0.144 41.936 42.059 0.035 0.000 1.065 102 L HN -0.090 nan 8.230 nan 0.000 0.457 103 A N -0.262 122.606 122.820 0.080 0.000 2.295 103 A HA 0.816 5.137 4.320 0.001 0.000 0.318 103 A C 0.294 177.927 177.584 0.083 0.000 1.134 103 A CA -0.179 51.902 52.037 0.073 0.000 0.827 103 A CB 0.568 19.610 19.000 0.071 0.000 1.136 103 A HN 0.176 nan 8.150 nan 0.000 0.493 104 A N 0.268 123.126 122.820 0.065 0.000 2.322 104 A HA 0.752 5.073 4.320 0.001 0.000 0.269 104 A C 0.918 178.536 177.584 0.056 0.000 1.094 104 A CA 0.615 52.687 52.037 0.057 0.000 0.807 104 A CB -0.155 18.870 19.000 0.041 0.000 1.047 104 A HN 2.860 nan 8.150 nan 0.000 0.487 105 G N 0.434 109.262 108.800 0.047 0.000 2.483 105 G HA2 0.003 3.964 3.960 0.001 0.000 0.521 105 G HA3 0.003 3.964 3.960 0.001 0.000 0.521 105 G C -0.412 174.504 174.900 0.027 0.000 1.278 105 G CA -0.418 44.702 45.100 0.034 0.000 0.965 105 G HN 0.955 nan 8.290 nan 0.000 0.504 106 R N -0.046 120.442 120.500 -0.020 0.000 2.738 106 R HA 0.472 4.813 4.340 0.001 0.000 0.268 106 R C 0.533 176.775 176.300 -0.096 0.000 1.062 106 R CA -0.034 56.011 56.100 -0.092 0.000 1.158 106 R CB 0.381 30.481 30.300 -0.332 0.000 1.046 106 R HN 0.454 nan 8.270 nan 0.000 0.493 107 R N 1.792 122.257 120.500 -0.058 0.000 2.295 107 R HA 0.258 4.599 4.340 0.001 0.000 0.324 107 R C -0.667 175.599 176.300 -0.057 0.000 0.968 107 R CA -0.574 55.535 56.100 0.014 0.000 0.837 107 R CB 1.363 31.741 30.300 0.129 0.000 1.133 107 R HN 0.634 nan 8.270 nan 0.000 0.450 108 H N -0.442 118.752 119.070 0.206 0.000 2.651 108 H HA 0.376 4.933 4.556 0.001 0.000 0.353 108 H C -0.359 175.067 175.328 0.164 0.000 1.178 108 H CA -0.819 55.376 56.048 0.245 0.000 1.224 108 H CB 1.770 31.692 29.762 0.268 0.000 1.702 108 H HN 0.153 nan 8.280 nan 0.000 0.550 109 V N 4.093 124.177 119.914 0.284 0.000 2.383 109 V HA 0.238 4.359 4.120 0.001 0.000 0.275 109 V C 0.159 176.185 176.094 -0.113 0.000 1.036 109 V CA -0.343 61.992 62.300 0.058 0.000 0.889 109 V CB 0.327 32.120 31.823 -0.050 0.000 0.985 109 V HN 0.496 nan 8.190 nan 0.000 0.459 110 I N 1.653 122.007 120.570 -0.360 0.000 3.145 110 I HA 0.719 4.889 4.170 0.001 0.000 0.313 110 I C -0.382 175.462 176.117 -0.455 0.000 1.122 110 I CA -0.517 60.469 61.300 -0.523 0.000 0.987 110 I CB 2.271 39.787 38.000 -0.807 0.000 1.236 110 I HN 0.424 nan 8.210 nan 0.000 0.453 111 T N 0.683 115.085 114.554 -0.252 0.000 2.949 111 T HA 0.758 5.108 4.350 0.001 0.000 0.287 111 T C -0.037 174.695 174.700 0.054 0.000 1.034 111 T CA 0.746 62.846 62.100 0.000 0.000 1.018 111 T CB 1.431 70.351 68.868 0.086 0.000 1.135 111 T HN 1.493 nan 8.240 nan 0.000 0.532 112 G N 2.373 111.257 108.800 0.141 0.000 2.725 112 G HA2 -0.083 3.878 3.960 0.001 0.000 0.220 112 G HA3 -0.083 3.878 3.960 0.001 0.000 0.220 112 G C -3.020 171.970 174.900 0.150 0.000 1.357 112 G CA -0.705 44.465 45.100 0.117 0.000 0.866 112 G HN 0.698 nan 8.290 nan 0.000 0.548 113 P HA 0.607 nan 4.420 nan 0.000 0.281 113 P C -0.052 177.251 177.300 0.004 0.000 1.264 113 P CA -0.050 63.065 63.100 0.025 0.000 0.824 113 P CB 1.583 33.290 31.700 0.012 0.000 1.092 114 V N -2.081 117.791 119.914 -0.071 0.000 2.715 114 V HA 0.616 4.736 4.120 0.001 0.000 0.310 114 V C -0.280 175.788 176.094 -0.044 0.000 1.054 114 V CA -1.202 61.056 62.300 -0.069 0.000 0.928 114 V CB 1.499 33.222 31.823 -0.168 0.000 1.007 114 V HN 0.221 nan 8.190 nan 0.000 0.437 115 K N 2.450 122.838 120.400 -0.020 0.000 2.249 115 K HA 0.439 4.759 4.320 0.001 0.000 0.280 115 K C -0.476 176.112 176.600 -0.020 0.000 1.033 115 K CA 0.225 56.503 56.287 -0.015 0.000 0.946 115 K CB 0.122 32.621 32.500 -0.002 0.000 1.005 115 K HN 0.889 nan 8.250 nan 0.000 0.469 116 D N 1.421 121.808 120.400 -0.021 0.000 3.026 116 D HA -0.102 4.539 4.640 0.001 0.000 0.248 116 D C -2.325 173.952 176.300 -0.038 0.000 1.100 116 D CA -0.022 53.965 54.000 -0.022 0.000 0.855 116 D CB -1.043 39.751 40.800 -0.010 0.000 1.011 116 D HN 0.353 nan 8.370 nan 0.000 0.423 117 P HA 0.105 nan 4.420 nan 0.000 0.269 117 P C 0.424 177.695 177.300 -0.047 0.000 1.215 117 P CA -0.296 62.764 63.100 -0.067 0.000 0.780 117 P CB 0.615 32.275 31.700 -0.067 0.000 0.898 118 S N 2.213 117.881 115.700 -0.054 0.000 2.589 118 S HA 0.154 4.625 4.470 0.001 0.000 0.265 118 S C -1.453 173.124 174.600 -0.038 0.000 1.342 118 S CA -0.591 57.582 58.200 -0.044 0.000 1.005 118 S CB -0.389 62.775 63.200 -0.060 0.000 0.909 118 S HN 0.255 nan 8.310 nan 0.000 0.555 119 P HA -0.130 nan 4.420 nan 0.000 0.213 119 P C 1.920 179.206 177.300 -0.024 0.000 1.170 119 P CA 2.014 65.100 63.100 -0.024 0.000 0.902 119 P CB -0.382 31.306 31.700 -0.020 0.000 0.789 120 S N -1.496 114.184 115.700 -0.033 0.000 2.423 120 S HA 0.052 4.523 4.470 0.001 0.000 0.231 120 S C 1.794 176.384 174.600 -0.017 0.000 1.014 120 S CA 0.903 59.086 58.200 -0.028 0.000 0.965 120 S CB -1.727 61.443 63.200 -0.051 0.000 0.785 120 S HN 0.365 nan 8.310 nan 0.000 0.495 121 G N 1.776 110.555 108.800 -0.034 0.000 2.225 121 G HA2 -0.306 3.655 3.960 0.001 0.000 0.267 121 G HA3 -0.306 3.655 3.960 0.001 0.000 0.267 121 G C 0.624 175.520 174.900 -0.008 0.000 1.024 121 G CA 0.425 45.509 45.100 -0.026 0.000 0.784 121 G HN 0.562 nan 8.290 nan 0.000 0.507 122 R N 0.172 120.628 120.500 -0.073 0.000 2.328 122 R HA 0.026 4.366 4.340 0.001 0.000 0.200 122 R C 2.220 178.387 176.300 -0.221 0.000 0.983 122 R CA 0.810 56.811 56.100 -0.165 0.000 1.062 122 R CB -0.022 30.125 30.300 -0.255 0.000 0.956 122 R HN 0.767 nan 8.270 nan 0.000 0.479 123 E N 1.110 121.223 120.200 -0.145 0.000 2.409 123 E HA -0.163 4.188 4.350 0.001 0.000 0.198 123 E C 0.510 177.042 176.600 -0.114 0.000 1.024 123 E CA 0.862 57.172 56.400 -0.149 0.000 0.861 123 E CB -0.160 29.509 29.700 -0.050 0.000 0.788 123 E HN 0.335 nan 8.360 nan 0.000 0.521 124 N N 1.439 120.144 118.700 0.008 0.000 2.268 124 N HA 0.103 4.844 4.740 0.001 0.000 0.204 124 N C -0.260 175.327 175.510 0.127 0.000 1.124 124 N CA 0.055 53.217 53.050 0.186 0.000 0.838 124 N CB 0.376 39.051 38.487 0.314 0.000 0.994 124 N HN 0.143 nan 8.380 nan 0.000 0.489 125 A N 0.462 123.094 122.820 -0.314 0.000 2.260 125 A HA 0.669 4.989 4.320 0.001 0.000 0.314 125 A C -1.112 176.127 177.584 -0.574 0.000 1.257 125 A CA -0.508 51.252 52.037 -0.462 0.000 0.871 125 A CB 0.277 18.735 19.000 -0.904 0.000 1.166 125 A HN 0.178 nan 8.150 nan 0.000 0.522 126 F N 0.837 120.756 119.950 -0.051 0.000 2.579 126 F HA 0.727 5.255 4.527 0.001 0.000 0.324 126 F C 0.611 176.386 175.800 -0.042 0.000 1.058 126 F CA -0.476 57.518 58.000 -0.011 0.000 0.944 126 F CB 2.373 41.404 39.000 0.051 0.000 1.245 126 F HN 0.542 nan 8.300 nan 0.000 0.477 127 R N 1.139 121.742 120.500 0.173 0.000 2.744 127 R HA 0.703 5.044 4.340 0.001 0.000 0.279 127 R C -1.572 174.790 176.300 0.103 0.000 0.977 127 R CA -0.836 55.310 56.100 0.078 0.000 0.906 127 R CB 2.469 32.785 30.300 0.026 0.000 1.197 127 R HN 0.523 nan 8.270 nan 0.000 0.463 128 I N 2.093 122.691 120.570 0.047 0.000 2.354 128 I HA 0.322 4.493 4.170 0.001 0.000 0.292 128 I C -0.067 176.104 176.117 0.090 0.000 0.989 128 I CA -0.453 60.889 61.300 0.070 0.000 1.188 128 I CB 1.422 39.389 38.000 -0.055 0.000 1.342 128 I HN 0.341 nan 8.210 nan 0.000 0.457 129 E N 5.178 125.488 120.200 0.184 0.000 2.336 129 E HA 0.416 4.767 4.350 0.001 0.000 0.267 129 E C -0.940 175.862 176.600 0.336 0.000 0.906 129 E CA -1.149 55.372 56.400 0.203 0.000 0.781 129 E CB 2.470 32.250 29.700 0.134 0.000 1.261 129 E HN 0.281 nan 8.360 nan 0.000 0.436 130 K N 1.495 122.066 120.400 0.286 0.000 2.298 130 K HA 0.123 4.444 4.320 0.001 0.000 0.280 130 K C -0.728 175.999 176.600 0.212 0.000 1.032 130 K CA -0.171 56.268 56.287 0.255 0.000 0.958 130 K CB 0.332 32.937 32.500 0.175 0.000 0.978 130 K HN 0.479 nan 8.250 nan 0.000 0.472 131 Y N 1.748 122.070 120.300 0.037 0.000 2.326 131 Y HA 0.080 4.631 4.550 0.001 0.000 0.337 131 Y C 0.903 176.809 175.900 0.010 0.000 1.023 131 Y CA -0.543 57.576 58.100 0.031 0.000 1.143 131 Y CB 1.016 39.487 38.460 0.017 0.000 1.183 131 Y HN 0.581 nan 8.280 nan 0.000 0.485 132 S N 1.914 117.441 115.700 -0.289 0.000 2.653 132 S HA -0.003 4.468 4.470 0.001 0.000 0.233 132 S C 1.527 175.764 174.600 -0.605 0.000 0.970 132 S CA 0.401 58.406 58.200 -0.325 0.000 0.947 132 S CB -0.540 62.584 63.200 -0.127 0.000 0.771 132 S HN 0.953 nan 8.310 nan 0.000 0.538 133 G N 0.382 108.281 108.800 -1.502 0.000 2.880 133 G HA2 0.419 4.380 3.960 0.001 0.000 0.209 133 G HA3 0.419 4.380 3.960 0.001 0.000 0.209 133 G C 0.523 175.064 174.900 -0.599 0.000 1.157 133 G CA 0.094 44.376 45.100 -1.363 0.000 0.779 133 G HN 0.702 nan 8.290 nan 0.000 0.539 134 A N 1.383 123.939 122.820 -0.440 0.000 3.175 134 A HA 0.492 4.813 4.320 0.001 0.000 0.289 134 A C 0.344 177.830 177.584 -0.164 0.000 1.429 134 A CA -0.585 51.333 52.037 -0.198 0.000 1.155 134 A CB -0.332 18.572 19.000 -0.160 0.000 1.169 134 A HN 0.425 nan 8.150 nan 0.000 0.574 135 E N 0.826 120.947 120.200 -0.131 0.000 2.325 135 E HA 0.385 4.736 4.350 0.001 0.000 0.295 135 E C -0.091 176.449 176.600 -0.101 0.000 1.461 135 E CA -0.160 56.167 56.400 -0.121 0.000 1.698 135 E CB 0.047 29.691 29.700 -0.093 0.000 1.496 135 E HN 0.338 nan 8.360 nan 0.000 0.474 136 V N -0.405 119.440 119.914 -0.114 0.000 3.277 136 V HA 0.150 4.270 4.120 0.001 0.000 0.313 136 V C -1.494 174.509 176.094 -0.152 0.000 1.574 136 V CA -0.859 61.325 62.300 -0.193 0.000 0.966 136 V CB 2.099 33.857 31.823 -0.109 0.000 1.027 136 V HN 0.381 nan 8.190 nan 0.000 0.484 137 H N 2.389 121.407 119.070 -0.088 0.000 2.872 137 H HA 0.592 5.149 4.556 0.001 0.000 0.273 137 H C -0.593 174.495 175.328 -0.400 0.000 1.205 137 H CA 0.144 56.092 56.048 -0.167 0.000 1.342 137 H CB 0.080 29.881 29.762 0.064 0.000 1.469 137 H HN 0.575 nan 8.280 nan 0.000 0.487 138 E N 2.814 122.725 120.200 -0.481 0.000 2.288 138 E HA 0.412 4.763 4.350 0.001 0.000 0.268 138 E C -1.047 175.252 176.600 -0.502 0.000 0.885 138 E CA -0.790 55.394 56.400 -0.360 0.000 0.767 138 E CB 2.351 32.072 29.700 0.035 0.000 1.220 138 E HN 0.351 nan 8.360 nan 0.000 0.427 139 Y N 0.158 120.533 120.300 0.126 0.000 2.581 139 Y HA 0.325 4.876 4.550 0.001 0.000 0.345 139 Y C -0.290 175.634 175.900 0.040 0.000 1.036 139 Y CA -1.193 56.988 58.100 0.136 0.000 1.042 139 Y CB 1.726 40.299 38.460 0.188 0.000 1.289 139 Y HN 0.367 nan 8.280 nan 0.000 0.471 140 K N 1.691 122.241 120.400 0.250 0.000 2.221 140 K HA 0.847 5.167 4.320 0.001 0.000 0.243 140 K C -1.657 175.038 176.600 0.158 0.000 0.968 140 K CA -0.722 55.643 56.287 0.130 0.000 0.846 140 K CB 1.771 34.323 32.500 0.087 0.000 1.141 140 K HN 0.649 nan 8.250 nan 0.000 0.434 141 L N 2.429 123.736 121.223 0.140 0.000 2.325 141 L HA 0.560 4.901 4.340 0.001 0.000 0.278 141 L C -0.203 176.767 176.870 0.166 0.000 1.023 141 L CA -0.914 54.042 54.840 0.194 0.000 0.811 141 L CB 1.553 43.766 42.059 0.256 0.000 1.249 141 L HN 0.624 nan 8.230 nan 0.000 0.431 142 M N 1.116 120.837 119.600 0.201 0.000 2.575 142 M HA 0.411 4.891 4.480 0.001 0.000 0.284 142 M C -0.936 175.464 176.300 0.168 0.000 1.253 142 M CA -0.491 54.886 55.300 0.128 0.000 0.861 142 M CB 2.442 35.063 32.600 0.036 0.000 1.733 142 M HN 0.416 nan 8.290 nan 0.000 0.462 143 S N 0.678 116.399 115.700 0.035 0.000 2.519 143 S HA 0.668 5.139 4.470 0.001 0.000 0.309 143 S C -1.413 173.065 174.600 -0.204 0.000 1.100 143 S CA -0.531 57.559 58.200 -0.183 0.000 1.059 143 S CB 0.742 63.765 63.200 -0.295 0.000 1.008 143 S HN 0.767 nan 8.310 nan 0.000 0.478 144 c N 3.841 122.289 118.600 -0.253 0.000 2.345 144 c HA 0.849 5.420 4.570 0.001 0.000 0.323 144 c C 1.293 175.192 174.090 -0.319 0.000 1.276 144 c CA -0.566 55.614 56.329 -0.249 0.000 1.543 144 c CB 0.410 42.827 42.510 -0.155 0.000 2.211 144 c HN 1.047 nan 8.230 nan 0.000 0.493 145 G N 1.303 109.873 108.800 -0.384 0.000 2.851 145 G HA2 0.173 4.134 3.960 0.001 0.000 0.208 145 G HA3 0.173 4.134 3.960 0.001 0.000 0.208 145 G C 0.514 175.258 174.900 -0.261 0.000 1.894 145 G CA 0.168 45.060 45.100 -0.347 0.000 0.732 145 G HN 0.560 nan 8.290 nan 0.000 0.802 146 D N -0.253 119.978 120.400 -0.282 0.000 2.323 146 D HA 0.121 4.762 4.640 0.001 0.000 0.209 146 D C 0.330 176.685 176.300 0.091 0.000 0.973 146 D CA 0.499 54.456 54.000 -0.071 0.000 0.874 146 D CB 0.277 41.095 40.800 0.030 0.000 0.930 146 D HN 0.435 nan 8.370 nan 0.000 0.521 147 W N -0.481 120.801 121.300 -0.029 0.000 2.992 147 W HA 0.576 5.237 4.660 0.001 0.000 0.342 147 W C -1.125 175.374 176.519 -0.034 0.000 1.176 147 W CA -1.188 56.142 57.345 -0.024 0.000 1.118 147 W CB 0.396 29.849 29.460 -0.011 0.000 1.457 147 W HN -0.383 nan 8.180 nan 0.000 0.573 148 c N 2.380 121.107 118.600 0.210 0.000 2.358 148 c HA 0.644 5.215 4.570 0.001 0.000 0.342 148 c C -0.336 173.878 174.090 0.207 0.000 1.234 148 c CA -0.219 56.163 56.329 0.088 0.000 1.969 148 c CB 0.722 43.263 42.510 0.050 0.000 2.346 148 c HN 0.602 nan 8.230 nan 0.000 0.525 149 Q N 2.395 122.257 119.800 0.104 0.000 2.290 149 Q HA 0.355 4.696 4.340 0.001 0.000 0.269 149 Q C -1.195 174.816 176.000 0.019 0.000 1.016 149 Q CA -0.049 55.841 55.803 0.145 0.000 0.754 149 Q CB 0.832 29.713 28.738 0.239 0.000 1.247 149 Q HN 0.687 nan 8.270 nan 0.000 0.451 150 D N 3.406 123.718 120.400 -0.145 0.000 2.372 150 D HA 0.246 4.887 4.640 0.001 0.000 0.243 150 D C -0.217 176.016 176.300 -0.110 0.000 1.121 150 D CA 0.104 53.898 54.000 -0.342 0.000 0.898 150 D CB 0.905 40.994 40.800 -1.184 0.000 1.202 150 D HN 0.546 nan 8.370 nan 0.000 0.428 151 L N 1.038 122.278 121.223 0.029 0.000 2.295 151 L HA 0.596 4.936 4.340 0.001 0.000 0.285 151 L C 1.016 178.032 176.870 0.243 0.000 1.035 151 L CA -0.507 54.434 54.840 0.169 0.000 0.806 151 L CB 1.640 43.829 42.059 0.216 0.000 1.214 151 L HN 0.355 nan 8.230 nan 0.000 0.426 152 G N 2.031 110.933 108.800 0.170 0.000 3.211 152 G HA2 0.681 4.642 3.960 0.001 0.000 0.262 152 G HA3 0.681 4.642 3.960 0.001 0.000 0.262 152 G C -1.375 173.477 174.900 -0.080 0.000 1.352 152 G CA -0.474 44.675 45.100 0.081 0.000 1.004 152 G HN 0.256 nan 8.290 nan 0.000 0.559 153 V N 0.240 120.032 119.914 -0.204 0.000 2.495 153 V HA 0.383 4.504 4.120 0.001 0.000 0.298 153 V C -1.095 174.805 176.094 -0.323 0.000 1.031 153 V CA -0.561 61.613 62.300 -0.210 0.000 0.871 153 V CB 1.467 33.146 31.823 -0.241 0.000 0.988 153 V HN 0.494 nan 8.190 nan 0.000 0.432 154 F N 5.042 124.962 119.950 -0.050 0.000 2.464 154 F HA 0.377 4.905 4.527 0.002 0.000 0.353 154 F C 1.265 176.887 175.800 -0.296 0.000 1.191 154 F CA -0.189 57.758 58.000 -0.088 0.000 1.147 154 F CB 0.103 39.165 39.000 0.102 0.000 1.294 154 F HN 0.323 nan 8.300 nan 0.000 0.583 155 R N 2.066 122.315 120.500 -0.419 0.000 2.539 155 R HA 0.270 4.611 4.340 0.001 0.000 0.275 155 R C -0.601 175.407 176.300 -0.487 0.000 1.077 155 R CA -0.372 55.132 56.100 -0.993 0.000 1.097 155 R CB 1.008 30.541 30.300 -1.279 0.000 1.018 155 R HN 0.479 nan 8.270 nan 0.000 0.483 156 D N 2.504 122.671 120.400 -0.388 0.000 2.970 156 D HA 0.173 4.814 4.640 0.001 0.000 0.230 156 D C -1.179 175.236 176.300 0.192 0.000 1.276 156 D CA -0.565 53.428 54.000 -0.011 0.000 0.910 156 D CB 1.527 42.366 40.800 0.065 0.000 1.590 156 D HN 0.140 nan 8.370 nan 0.000 0.551 157 L N 4.672 125.964 121.223 0.114 0.000 2.960 157 L HA 0.249 4.590 4.340 0.001 0.000 0.274 157 L C 1.676 178.588 176.870 0.070 0.000 1.327 157 L CA -0.503 54.421 54.840 0.141 0.000 0.860 157 L CB 0.469 42.604 42.059 0.127 0.000 1.239 157 L HN 0.354 nan 8.230 nan 0.000 0.551 158 K N 0.835 121.269 120.400 0.056 0.000 2.113 158 K HA -0.244 4.077 4.320 0.001 0.000 0.224 158 K C 1.077 177.697 176.600 0.035 0.000 0.975 158 K CA 1.999 58.312 56.287 0.043 0.000 0.973 158 K CB -0.653 31.871 32.500 0.041 0.000 0.867 158 K HN 0.540 nan 8.250 nan 0.000 0.470 159 G N 0.134 108.961 108.800 0.047 0.000 2.379 159 G HA2 0.519 4.480 3.960 0.001 0.000 0.327 159 G HA3 0.519 4.480 3.960 0.001 0.000 0.327 159 G C -0.043 174.896 174.900 0.064 0.000 1.145 159 G CA -0.235 44.923 45.100 0.097 0.000 0.905 159 G HN 0.358 nan 8.290 nan 0.000 0.466 160 G N 0.061 108.912 108.800 0.084 0.000 2.683 160 G HA2 0.573 4.534 3.960 0.001 0.000 0.260 160 G HA3 0.573 4.534 3.960 0.001 0.000 0.260 160 G C 0.686 175.566 174.900 -0.033 0.000 1.238 160 G CA 0.270 45.410 45.100 0.066 0.000 0.934 160 G HN 1.129 nan 8.290 nan 0.000 0.534 161 A N -1.024 121.640 122.820 -0.259 0.000 2.425 161 A HA 0.398 4.719 4.320 0.001 0.000 0.242 161 A C -0.790 176.451 177.584 -0.572 0.000 1.077 161 A CA -0.093 51.638 52.037 -0.510 0.000 0.781 161 A CB 0.120 18.673 19.000 -0.746 0.000 1.020 161 A HN 0.523 nan 8.150 nan 0.000 0.494 162 W N 2.267 123.212 121.300 -0.591 0.000 2.316 162 W HA 0.484 5.145 4.660 0.001 0.000 0.339 162 W C -1.094 175.232 176.519 -0.321 0.000 1.002 162 W CA -0.932 56.190 57.345 -0.370 0.000 1.465 162 W CB -0.425 28.909 29.460 -0.211 0.000 1.300 162 W HN 0.387 nan 8.180 nan 0.000 0.378 163 F N 3.531 123.641 119.950 0.266 0.000 2.412 163 F HA 0.190 4.718 4.527 0.002 0.000 0.348 163 F C 0.573 176.575 175.800 0.337 0.000 1.102 163 F CA -1.003 57.152 58.000 0.258 0.000 1.196 163 F CB 0.219 39.326 39.000 0.178 0.000 1.144 163 F HN -0.058 nan 8.300 nan 0.000 0.541 164 L N 2.945 124.420 121.223 0.420 0.000 2.416 164 L HA 0.659 5.000 4.340 0.001 0.000 0.272 164 L C 0.251 177.346 176.870 0.375 0.000 1.161 164 L CA 0.622 55.618 54.840 0.261 0.000 0.845 164 L CB 0.197 42.312 42.059 0.093 0.000 1.119 164 L HN 0.755 nan 8.230 nan 0.000 0.464 165 G N 2.671 111.627 108.800 0.261 0.000 2.341 165 G HA2 0.478 4.439 3.960 0.001 0.000 0.299 165 G HA3 0.478 4.439 3.960 0.001 0.000 0.299 165 G C -1.528 173.447 174.900 0.125 0.000 1.274 165 G CA -0.324 44.952 45.100 0.293 0.000 0.853 165 G HN 0.804 nan 8.290 nan 0.000 0.493 166 A N 0.314 123.239 122.820 0.174 0.000 2.906 166 A HA 0.643 4.963 4.320 0.001 0.000 0.289 166 A C 0.436 178.039 177.584 0.031 0.000 1.675 166 A CA 1.011 53.134 52.037 0.143 0.000 1.372 166 A CB -0.768 18.351 19.000 0.198 0.000 1.091 166 A HN 1.625 nan 8.150 nan 0.000 0.579 167 T N 0.758 115.259 114.554 -0.087 0.000 2.942 167 T HA 0.488 4.838 4.350 0.001 0.000 0.327 167 T C -1.367 173.240 174.700 -0.156 0.000 1.360 167 T CA -0.512 61.436 62.100 -0.254 0.000 1.055 167 T CB 1.311 69.658 68.868 -0.867 0.000 1.261 167 T HN 0.779 nan 8.240 nan 0.000 0.485 168 E N 4.209 124.242 120.200 -0.278 0.000 2.266 168 E HA 0.712 5.063 4.350 0.001 0.000 0.268 168 E C -2.236 174.116 176.600 -0.414 0.000 0.879 168 E CA -1.898 54.138 56.400 -0.607 0.000 0.762 168 E CB 1.313 30.511 29.700 -0.836 0.000 1.199 168 E HN 0.465 nan 8.360 nan 0.000 0.422 169 P HA 0.016 nan 4.420 nan 0.000 0.266 169 P C -1.003 176.044 177.300 -0.421 0.000 1.195 169 P CA 0.145 62.959 63.100 -0.477 0.000 0.768 169 P CB 0.096 31.625 31.700 -0.285 0.000 0.838 170 Y N 0.148 120.415 120.300 -0.056 0.000 2.357 170 Y HA 0.143 4.694 4.550 0.001 0.000 0.340 170 Y C 1.277 177.177 175.900 0.000 0.000 1.260 170 Y CA -0.056 58.029 58.100 -0.025 0.000 1.425 170 Y CB -0.142 38.317 38.460 -0.001 0.000 1.326 170 Y HN 0.455 nan 8.280 nan 0.000 0.580 171 H N 1.250 120.391 119.070 0.118 0.000 2.705 171 H HA 0.437 4.994 4.556 0.001 0.000 0.291 171 H C -1.196 174.138 175.328 0.010 0.000 1.085 171 H CA -0.770 55.301 56.048 0.040 0.000 1.357 171 H CB -0.053 29.747 29.762 0.063 0.000 1.419 171 H HN 0.395 nan 8.280 nan 0.000 0.462 172 V N 7.356 127.123 119.914 -0.245 0.000 2.498 172 V HA 0.303 4.424 4.120 0.001 0.000 0.279 172 V C 0.202 176.032 176.094 -0.440 0.000 1.048 172 V CA -0.141 61.930 62.300 -0.382 0.000 0.967 172 V CB 0.879 32.345 31.823 -0.595 0.000 0.988 172 V HN 0.700 nan 8.190 nan 0.000 0.473 173 V N 3.706 123.412 119.914 -0.346 0.000 3.126 173 V HA 0.908 5.029 4.120 0.001 0.000 0.314 173 V C -0.740 175.202 176.094 -0.254 0.000 1.138 173 V CA -0.728 61.352 62.300 -0.367 0.000 1.034 173 V CB 2.200 33.747 31.823 -0.460 0.000 1.075 173 V HN 0.474 nan 8.190 nan 0.000 0.442 174 V N 0.675 120.418 119.914 -0.286 0.000 3.007 174 V HA 0.641 4.762 4.120 0.001 0.000 0.311 174 V C -1.463 174.475 176.094 -0.259 0.000 1.120 174 V CA -0.447 61.770 62.300 -0.138 0.000 0.980 174 V CB 2.348 34.175 31.823 0.006 0.000 1.033 174 V HN 0.810 nan 8.190 nan 0.000 0.429 175 F N 3.264 123.319 119.950 0.176 0.000 2.402 175 F HA 0.534 5.062 4.527 0.001 0.000 0.355 175 F C 0.213 176.162 175.800 0.248 0.000 1.123 175 F CA -0.480 57.610 58.000 0.151 0.000 1.021 175 F CB 1.269 40.212 39.000 -0.095 0.000 1.160 175 F HN 0.190 nan 8.300 nan 0.000 0.451 176 K N 4.503 125.184 120.400 0.468 0.000 2.240 176 K HA 0.275 4.596 4.320 0.001 0.000 0.271 176 K C -0.320 176.551 176.600 0.451 0.000 1.018 176 K CA -0.775 55.770 56.287 0.430 0.000 0.874 176 K CB 0.990 33.705 32.500 0.358 0.000 1.098 176 K HN 0.621 nan 8.250 nan 0.000 0.458 177 K N 2.968 123.599 120.400 0.385 0.000 2.451 177 K HA 0.063 4.383 4.320 0.001 0.000 0.280 177 K C -0.393 176.243 176.600 0.061 0.000 1.020 177 K CA -0.139 56.220 56.287 0.121 0.000 1.008 177 K CB 0.574 33.146 32.500 0.121 0.000 0.917 177 K HN 0.702 nan 8.250 nan 0.000 0.478 178 A N 6.280 129.008 122.820 -0.152 0.000 2.561 178 A HA 0.153 4.473 4.320 0.001 0.000 0.234 178 A C -2.025 175.576 177.584 0.029 0.000 1.055 178 A CA -0.957 51.021 52.037 -0.097 0.000 0.756 178 A CB -0.450 18.387 19.000 -0.273 0.000 0.986 178 A HN 0.666 nan 8.150 nan 0.000 0.505 179 P HA 0.251 nan 4.420 nan 0.000 0.272 179 P C -2.595 174.734 177.300 0.048 0.000 1.223 179 P CA -1.351 61.803 63.100 0.091 0.000 0.784 179 P CB -0.642 31.127 31.700 0.114 0.000 0.923 180 P HA -0.088 nan 4.420 nan 0.000 0.252 180 P C -1.466 175.843 177.300 0.016 0.000 1.136 180 P CA 1.337 64.445 63.100 0.015 0.000 0.778 180 P CB -0.227 31.484 31.700 0.018 0.000 0.722 181 A N 0.000 122.820 122.820 -0.000 0.000 2.254 181 A HA 0.000 4.321 4.320 0.001 0.000 0.244 181 A CA 0.000 52.040 52.037 0.004 0.000 0.836 181 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486