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 1pu0_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N -2.343 112.241 114.554 0.050 0.000 2.990 2 T HA 0.393 4.743 4.350 -0.000 0.000 0.250 2 T C 0.540 175.304 174.700 0.106 0.000 1.041 2 T CA 0.527 62.671 62.100 0.074 0.000 1.010 2 T CB 0.080 68.990 68.868 0.070 0.000 1.003 2 T HN 0.479 nan 8.240 nan 0.000 0.499 3 K N 0.514 120.970 120.400 0.093 0.000 2.435 3 K HA 0.844 5.164 4.320 -0.000 0.000 0.251 3 K C -1.256 175.395 176.600 0.085 0.000 0.954 3 K CA -0.800 55.561 56.287 0.123 0.000 0.820 3 K CB 2.573 35.150 32.500 0.129 0.000 1.292 3 K HN 0.256 nan 8.250 nan 0.000 0.436 4 A N 0.863 123.754 122.820 0.119 0.000 2.566 4 A HA 0.867 5.187 4.320 -0.000 0.000 0.292 4 A C -1.687 175.994 177.584 0.162 0.000 1.112 4 A CA -0.759 51.326 52.037 0.080 0.000 0.707 4 A CB 1.964 20.930 19.000 -0.056 0.000 1.302 4 A HN 0.416 nan 8.150 nan 0.000 0.409 5 V N -0.837 119.149 119.914 0.120 0.000 3.178 5 V HA 0.703 4.823 4.120 -0.000 0.000 0.302 5 V C -1.504 174.653 176.094 0.105 0.000 1.262 5 V CA -0.227 62.129 62.300 0.093 0.000 1.030 5 V CB 1.845 33.667 31.823 -0.002 0.000 1.074 5 V HN 1.828 nan 8.190 nan 0.000 0.438 6 C N 4.870 124.222 119.300 0.087 0.000 2.608 6 C HA 0.784 5.244 4.460 -0.000 0.000 0.325 6 C C -0.980 174.021 174.990 0.018 0.000 1.147 6 C CA -0.306 58.758 59.018 0.076 0.000 1.359 6 C CB 0.939 28.784 27.740 0.175 0.000 1.912 6 C HN 0.834 nan 8.230 nan 0.000 0.466 7 V N 7.353 127.269 119.914 0.004 0.000 2.350 7 V HA 0.383 4.503 4.120 -0.000 0.000 0.276 7 V C 0.024 176.113 176.094 -0.008 0.000 1.028 7 V CA -0.175 62.119 62.300 -0.009 0.000 0.860 7 V CB 1.238 33.053 31.823 -0.014 0.000 0.990 7 V HN 0.749 nan 8.190 nan 0.000 0.453 8 L N 6.782 128.000 121.223 -0.008 0.000 2.276 8 L HA 0.618 4.958 4.340 -0.000 0.000 0.286 8 L C 0.117 176.974 176.870 -0.021 0.000 1.061 8 L CA -0.254 54.580 54.840 -0.010 0.000 0.807 8 L CB 0.807 42.869 42.059 0.005 0.000 1.177 8 L HN 0.502 nan 8.230 nan 0.000 0.429 9 K N 2.159 122.543 120.400 -0.026 0.000 2.536 9 K HA 0.794 5.114 4.320 -0.000 0.000 0.269 9 K C -0.322 176.257 176.600 -0.035 0.000 0.965 9 K CA -0.663 55.607 56.287 -0.028 0.000 0.860 9 K CB 2.694 35.180 32.500 -0.024 0.000 1.423 9 K HN 0.714 nan 8.250 nan 0.000 0.438 10 G N -0.090 108.691 108.800 -0.033 0.000 2.871 10 G HA2 0.176 4.136 3.960 -0.000 0.000 0.282 10 G HA3 0.176 4.136 3.960 -0.000 0.000 0.282 10 G C -0.526 174.359 174.900 -0.025 0.000 1.212 10 G CA -0.263 44.816 45.100 -0.034 0.000 0.812 10 G HN 0.411 nan 8.290 nan 0.000 0.547 11 D N -0.093 120.294 120.400 -0.022 0.000 2.271 11 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 11 D C 1.550 177.842 176.300 -0.013 0.000 0.967 11 D CA 1.060 55.050 54.000 -0.015 0.000 0.867 11 D CB 0.435 41.228 40.800 -0.011 0.000 0.960 11 D HN 0.384 nan 8.370 nan 0.000 0.509 12 G N 0.979 109.770 108.800 -0.015 0.000 2.641 12 G HA2 0.277 4.237 3.960 -0.000 0.000 0.239 12 G HA3 0.277 4.237 3.960 -0.000 0.000 0.239 12 G C -1.670 173.219 174.900 -0.018 0.000 1.402 12 G CA -0.471 44.621 45.100 -0.013 0.000 1.046 12 G HN -0.075 nan 8.290 nan 0.000 0.565 13 P HA 0.133 nan 4.420 nan 0.000 0.249 13 P C 0.133 177.413 177.300 -0.032 0.000 1.229 13 P CA -0.038 63.048 63.100 -0.022 0.000 0.788 13 P CB 0.252 31.941 31.700 -0.019 0.000 1.072 14 V N 2.750 122.640 119.914 -0.040 0.000 2.508 14 V HA 0.135 4.255 4.120 -0.000 0.000 0.281 14 V C 0.550 176.616 176.094 -0.047 0.000 1.041 14 V CA 0.319 62.585 62.300 -0.057 0.000 1.016 14 V CB 0.227 32.005 31.823 -0.076 0.000 0.984 14 V HN 0.303 nan 8.190 nan 0.000 0.478 15 Q N 3.931 123.703 119.800 -0.047 0.000 2.482 15 Q HA 0.853 5.193 4.340 -0.000 0.000 0.286 15 Q C -0.502 175.475 176.000 -0.038 0.000 1.007 15 Q CA -0.804 54.977 55.803 -0.037 0.000 0.801 15 Q CB 2.737 31.457 28.738 -0.030 0.000 1.455 15 Q HN 0.817 nan 8.270 nan 0.000 0.398 16 G N 0.397 109.178 108.800 -0.032 0.000 2.342 16 G HA2 0.511 4.471 3.960 -0.000 0.000 0.297 16 G HA3 0.511 4.471 3.960 -0.000 0.000 0.297 16 G C -1.905 172.973 174.900 -0.038 0.000 1.313 16 G CA -0.871 44.206 45.100 -0.038 0.000 0.830 16 G HN 0.551 nan 8.290 nan 0.000 0.506 17 I N 0.836 121.372 120.570 -0.057 0.000 2.466 17 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 17 I C -0.800 175.234 176.117 -0.139 0.000 1.026 17 I CA -0.783 60.470 61.300 -0.078 0.000 1.078 17 I CB 1.982 39.935 38.000 -0.077 0.000 1.249 17 I HN 0.182 nan 8.210 nan 0.000 0.429 18 I N 5.655 126.133 120.570 -0.153 0.000 2.433 18 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 18 I C -0.432 175.399 176.117 -0.477 0.000 1.001 18 I CA -0.640 60.474 61.300 -0.309 0.000 1.119 18 I CB 1.749 39.634 38.000 -0.192 0.000 1.289 18 I HN 0.540 nan 8.210 nan 0.000 0.438 19 N N 5.884 124.061 118.700 -0.871 0.000 2.443 19 N HA 0.566 5.306 4.740 -0.000 0.000 0.295 19 N C -1.255 173.557 175.510 -1.164 0.000 1.076 19 N CA -0.260 52.144 53.050 -1.077 0.000 0.919 19 N CB 2.154 39.511 38.487 -1.883 0.000 1.176 19 N HN 0.259 nan 8.380 nan 0.000 0.487 20 F N 0.199 119.886 119.950 -0.438 0.000 2.540 20 F HA 0.339 4.866 4.527 -0.000 0.000 0.317 20 F C 0.459 176.341 175.800 0.137 0.000 1.104 20 F CA -0.818 57.138 58.000 -0.074 0.000 0.913 20 F CB 2.118 41.109 39.000 -0.015 0.000 1.170 20 F HN 0.354 nan 8.300 nan 0.000 0.450 21 E N 2.758 123.287 120.200 0.548 0.000 2.275 21 E HA 0.337 4.687 4.350 -0.000 0.000 0.270 21 E C -1.665 175.101 176.600 0.277 0.000 0.882 21 E CA -0.718 55.936 56.400 0.422 0.000 0.758 21 E CB 1.953 31.951 29.700 0.497 0.000 1.195 21 E HN 0.711 nan 8.360 nan 0.000 0.419 22 Q N 4.945 124.858 119.800 0.189 0.000 2.414 22 Q HA 0.249 4.589 4.340 -0.000 0.000 0.256 22 Q C -0.218 175.839 176.000 0.095 0.000 0.974 22 Q CA -0.448 55.437 55.803 0.135 0.000 0.723 22 Q CB 1.029 29.840 28.738 0.121 0.000 1.281 22 Q HN 0.593 nan 8.270 nan 0.000 0.470 23 K N 1.590 122.037 120.400 0.078 0.000 2.211 23 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 23 K C -0.242 176.386 176.600 0.045 0.000 1.050 23 K CA 1.007 57.327 56.287 0.056 0.000 0.945 23 K CB 0.391 32.916 32.500 0.041 0.000 0.732 23 K HN 0.586 nan 8.250 nan 0.000 0.451 24 E N -0.527 119.701 120.200 0.046 0.000 2.336 24 E HA 0.116 4.466 4.350 -0.000 0.000 0.267 24 E C 0.066 176.689 176.600 0.038 0.000 0.906 24 E CA -0.342 56.080 56.400 0.036 0.000 0.781 24 E CB 1.892 31.610 29.700 0.030 0.000 1.261 24 E HN -0.200 nan 8.360 nan 0.000 0.436 25 S N 1.648 117.366 115.700 0.029 0.000 2.365 25 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 25 S C 1.118 175.733 174.600 0.025 0.000 1.039 25 S CA 2.221 60.435 58.200 0.024 0.000 1.033 25 S CB -0.209 62.999 63.200 0.014 0.000 0.887 25 S HN 0.621 nan 8.310 nan 0.000 0.447 26 N N 0.576 119.289 118.700 0.023 0.000 2.380 26 N HA 0.301 5.041 4.740 -0.000 0.000 0.255 26 N C 0.062 175.593 175.510 0.036 0.000 1.158 26 N CA 0.094 53.158 53.050 0.024 0.000 0.878 26 N CB -0.055 38.439 38.487 0.012 0.000 1.138 26 N HN 0.315 nan 8.380 nan 0.000 0.509 27 G N 0.461 109.288 108.800 0.045 0.000 2.509 27 G HA2 0.572 4.532 3.960 -0.000 0.000 0.328 27 G HA3 0.572 4.532 3.960 -0.000 0.000 0.328 27 G C -2.818 172.122 174.900 0.068 0.000 1.194 27 G CA -1.587 43.543 45.100 0.050 0.000 0.967 27 G HN 0.036 nan 8.290 nan 0.000 0.488 28 P HA 0.211 nan 4.420 nan 0.000 0.272 28 P C -0.452 176.916 177.300 0.114 0.000 1.223 28 P CA -0.209 62.943 63.100 0.087 0.000 0.784 28 P CB 1.360 33.104 31.700 0.072 0.000 0.923 29 V N 3.847 123.850 119.914 0.149 0.000 2.394 29 V HA 0.206 4.326 4.120 -0.000 0.000 0.282 29 V C 0.697 176.930 176.094 0.233 0.000 1.031 29 V CA -0.582 61.843 62.300 0.210 0.000 0.881 29 V CB 1.004 32.980 31.823 0.253 0.000 0.982 29 V HN 0.437 nan 8.190 nan 0.000 0.451 30 K N 4.002 124.563 120.400 0.268 0.000 2.172 30 K HA 0.607 4.927 4.320 -0.000 0.000 0.276 30 K C -0.855 176.028 176.600 0.472 0.000 1.013 30 K CA -0.467 55.994 56.287 0.290 0.000 0.913 30 K CB 2.066 34.657 32.500 0.151 0.000 1.055 30 K HN 0.394 nan 8.250 nan 0.000 0.461 31 V N 3.677 123.810 119.914 0.365 0.000 2.443 31 V HA 0.513 4.633 4.120 -0.000 0.000 0.293 31 V C -0.943 175.297 176.094 0.243 0.000 1.021 31 V CA -0.847 61.517 62.300 0.106 0.000 0.848 31 V CB 0.574 32.392 31.823 -0.009 0.000 0.998 31 V HN 0.950 nan 8.190 nan 0.000 0.424 32 W N 3.475 124.664 121.300 -0.185 0.000 3.137 32 W HA 0.945 5.605 4.660 -0.000 0.000 0.324 32 W C -0.127 176.319 176.519 -0.122 0.000 1.253 32 W CA -0.168 57.104 57.345 -0.123 0.000 1.183 32 W CB 1.363 30.777 29.460 -0.076 0.000 1.424 32 W HN 1.003 nan 8.180 nan 0.000 0.566 33 G N 0.345 109.123 108.800 -0.037 0.000 2.350 33 G HA2 0.422 4.382 3.960 -0.000 0.000 0.276 33 G HA3 0.422 4.382 3.960 -0.000 0.000 0.276 33 G C -1.710 173.153 174.900 -0.062 0.000 1.313 33 G CA -0.308 44.715 45.100 -0.129 0.000 0.903 33 G HN 1.124 nan 8.290 nan 0.000 0.490 34 S N -0.893 114.763 115.700 -0.073 0.000 2.547 34 S HA 0.786 5.256 4.470 -0.000 0.000 0.281 34 S C -0.885 173.672 174.600 -0.071 0.000 1.118 34 S CA -0.686 57.478 58.200 -0.059 0.000 0.947 34 S CB 0.935 64.116 63.200 -0.033 0.000 1.053 34 S HN 0.733 nan 8.310 nan 0.000 0.482 35 I N 4.855 125.375 120.570 -0.084 0.000 2.436 35 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 35 I C -0.169 175.899 176.117 -0.081 0.000 1.010 35 I CA -0.769 60.480 61.300 -0.084 0.000 1.098 35 I CB 2.002 39.936 38.000 -0.109 0.000 1.266 35 I HN 0.626 nan 8.210 nan 0.000 0.434 36 K N 3.210 123.570 120.400 -0.067 0.000 2.306 36 K HA 0.822 5.142 4.320 -0.000 0.000 0.236 36 K C 0.568 177.128 176.600 -0.066 0.000 1.013 36 K CA -0.425 55.827 56.287 -0.060 0.000 0.857 36 K CB 1.942 34.417 32.500 -0.041 0.000 1.214 36 K HN 0.726 nan 8.250 nan 0.000 0.449 37 G N 0.145 108.912 108.800 -0.055 0.000 2.143 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 37 G C -0.243 174.616 174.900 -0.068 0.000 0.981 37 G CA 0.219 45.289 45.100 -0.050 0.000 0.665 37 G HN 0.371 nan 8.290 nan 0.000 0.528 38 L N 1.467 122.628 121.223 -0.104 0.000 2.399 38 L HA 0.569 4.909 4.340 -0.000 0.000 0.266 38 L C 1.548 178.406 176.870 -0.021 0.000 1.114 38 L CA -0.249 54.490 54.840 -0.167 0.000 0.804 38 L CB 1.093 42.941 42.059 -0.352 0.000 1.146 38 L HN 0.348 nan 8.230 nan 0.000 0.451 39 T N -1.490 113.123 114.554 0.099 0.000 2.919 39 T HA 0.081 4.431 4.350 -0.000 0.000 0.302 39 T C 0.050 174.889 174.700 0.232 0.000 1.031 39 T CA -0.752 61.449 62.100 0.167 0.000 1.127 39 T CB 0.852 69.827 68.868 0.179 0.000 0.952 39 T HN 0.642 nan 8.240 nan 0.000 0.540 40 E N 1.260 121.530 120.200 0.115 0.000 2.502 40 E HA 0.378 4.728 4.350 -0.000 0.000 0.261 40 E C 0.771 177.419 176.600 0.080 0.000 0.974 40 E CA 0.765 57.218 56.400 0.088 0.000 0.936 40 E CB -0.519 29.207 29.700 0.043 0.000 0.926 40 E HN 1.139 nan 8.360 nan 0.000 0.459 41 G N 2.618 111.460 108.800 0.070 0.000 2.318 41 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.367 41 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.367 41 G C -1.000 173.887 174.900 -0.022 0.000 1.260 41 G CA -0.572 44.527 45.100 -0.001 0.000 1.055 41 G HN 0.562 nan 8.290 nan 0.000 0.484 42 L N 1.506 122.655 121.223 -0.123 0.000 2.349 42 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 42 L C 0.142 176.816 176.870 -0.326 0.000 1.115 42 L CA -0.534 54.238 54.840 -0.114 0.000 0.820 42 L CB 0.881 42.900 42.059 -0.067 0.000 1.135 42 L HN 0.525 nan 8.230 nan 0.000 0.445 43 H N 2.026 121.113 119.070 0.028 0.000 2.689 43 H HA 0.234 4.790 4.556 -0.000 0.000 0.346 43 H C 0.071 175.457 175.328 0.096 0.000 1.037 43 H CA -0.649 55.440 56.048 0.067 0.000 1.234 43 H CB 1.979 31.772 29.762 0.051 0.000 1.572 43 H HN 0.760 nan 8.280 nan 0.000 0.524 44 G N 1.497 110.426 108.800 0.216 0.000 2.559 44 G HA2 0.177 4.137 3.960 -0.000 0.000 0.235 44 G HA3 0.177 4.137 3.960 -0.000 0.000 0.235 44 G C -0.973 173.985 174.900 0.096 0.000 1.266 44 G CA 0.177 45.345 45.100 0.114 0.000 0.847 44 G HN 0.411 nan 8.290 nan 0.000 0.583 45 F N 1.999 121.651 119.950 -0.497 0.000 2.915 45 F HA 0.453 4.980 4.527 -0.000 0.000 0.350 45 F C -0.692 174.846 175.800 -0.437 0.000 1.248 45 F CA -0.886 56.927 58.000 -0.311 0.000 1.084 45 F CB 0.981 39.929 39.000 -0.087 0.000 1.391 45 F HN 0.667 nan 8.300 nan 0.000 0.548 46 H N 2.588 121.614 119.070 -0.074 0.000 2.980 46 H HA 0.674 5.230 4.556 -0.000 0.000 0.367 46 H C -1.282 173.999 175.328 -0.078 0.000 1.206 46 H CA -1.420 54.547 56.048 -0.135 0.000 1.126 46 H CB 1.890 31.439 29.762 -0.354 0.000 1.838 46 H HN 0.193 nan 8.280 nan 0.000 0.552 47 V N 2.680 122.637 119.914 0.071 0.000 2.432 47 V HA 0.110 4.230 4.120 -0.000 0.000 0.271 47 V C 0.193 176.368 176.094 0.136 0.000 1.046 47 V CA -0.247 62.101 62.300 0.081 0.000 0.945 47 V CB -0.060 31.790 31.823 0.045 0.000 0.992 47 V HN 0.708 nan 8.190 nan 0.000 0.471 48 H N 2.696 121.765 119.070 -0.001 0.000 2.525 48 H HA 0.236 4.792 4.556 -0.000 0.000 0.340 48 H C 0.828 176.089 175.328 -0.112 0.000 1.168 48 H CA -0.473 55.582 56.048 0.012 0.000 1.247 48 H CB 2.372 32.166 29.762 0.053 0.000 1.568 48 H HN 0.741 nan 8.280 nan 0.000 0.536 49 E N 1.779 121.901 120.200 -0.130 0.000 2.051 49 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 49 E C -0.460 175.827 176.600 -0.521 0.000 0.991 49 E CA 1.073 57.202 56.400 -0.452 0.000 0.799 49 E CB 0.261 29.431 29.700 -0.884 0.000 0.748 49 E HN 0.247 nan 8.360 nan 0.000 0.449 50 F N -0.556 119.406 119.950 0.019 0.000 2.443 50 F HA 0.419 4.946 4.527 -0.000 0.000 0.335 50 F C 0.946 176.726 175.800 -0.033 0.000 1.104 50 F CA -0.841 57.149 58.000 -0.018 0.000 1.013 50 F CB 1.782 40.786 39.000 0.005 0.000 1.136 50 F HN -0.103 nan 8.300 nan 0.000 0.470 51 G N 1.314 110.191 108.800 0.129 0.000 3.581 51 G HA2 0.076 4.036 3.960 -0.000 0.000 0.255 51 G HA3 0.076 4.036 3.960 -0.000 0.000 0.255 51 G C -0.690 174.240 174.900 0.050 0.000 1.121 51 G CA -0.128 44.998 45.100 0.043 0.000 1.739 51 G HN 0.499 nan 8.290 nan 0.000 0.646 52 D N 0.240 120.690 120.400 0.082 0.000 2.441 52 D HA 0.101 4.741 4.640 -0.000 0.000 0.231 52 D C 0.210 176.525 176.300 0.025 0.000 1.073 52 D CA -0.515 53.509 54.000 0.041 0.000 0.850 52 D CB 0.469 41.285 40.800 0.027 0.000 1.062 52 D HN 0.242 nan 8.370 nan 0.000 0.524 53 N N 2.311 121.013 118.700 0.004 0.000 2.251 53 N HA -0.050 4.690 4.740 -0.000 0.000 0.217 53 N C 1.067 176.571 175.510 -0.009 0.000 1.124 53 N CA 0.077 53.124 53.050 -0.005 0.000 0.843 53 N CB 0.521 39.001 38.487 -0.012 0.000 1.024 53 N HN 0.383 nan 8.380 nan 0.000 0.501 54 T N -2.723 111.825 114.554 -0.011 0.000 2.915 54 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 54 T C 1.149 175.842 174.700 -0.012 0.000 1.071 54 T CA 0.722 62.813 62.100 -0.015 0.000 1.132 54 T CB 0.035 68.890 68.868 -0.022 0.000 0.878 54 T HN 0.161 nan 8.240 nan 0.000 0.479 55 A N 0.562 123.377 122.820 -0.009 0.000 2.855 55 A HA 0.746 5.066 4.320 -0.000 0.000 0.301 55 A C 1.121 178.701 177.584 -0.006 0.000 1.076 55 A CA -0.062 51.971 52.037 -0.006 0.000 1.004 55 A CB -0.717 18.281 19.000 -0.003 0.000 1.152 55 A HN 1.143 nan 8.150 nan 0.000 0.531 56 G N -0.875 107.919 108.800 -0.011 0.000 2.598 56 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 56 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 56 G C 0.905 175.792 174.900 -0.022 0.000 1.302 56 G CA -0.101 44.989 45.100 -0.017 0.000 0.903 56 G HN 0.888 nan 8.290 nan 0.000 0.575 57 C N 0.252 119.529 119.300 -0.038 0.000 2.481 57 C HA 0.170 4.630 4.460 -0.000 0.000 0.275 57 C C 3.050 178.017 174.990 -0.039 0.000 1.419 57 C CA 1.569 60.547 59.018 -0.065 0.000 1.773 57 C CB -1.579 26.092 27.740 -0.114 0.000 1.862 57 C HN 0.851 nan 8.230 nan 0.000 0.530 58 T N 1.860 116.410 114.554 -0.006 0.000 2.759 58 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 58 T C 1.833 176.569 174.700 0.061 0.000 1.042 58 T CA 2.039 64.157 62.100 0.030 0.000 1.140 58 T CB -0.364 68.521 68.868 0.027 0.000 0.864 58 T HN 0.766 nan 8.240 nan 0.000 0.455 59 S N 1.162 116.891 115.700 0.048 0.000 2.660 59 S HA 0.376 4.846 4.470 -0.000 0.000 0.223 59 S C 1.984 176.672 174.600 0.146 0.000 0.963 59 S CA 0.281 58.522 58.200 0.069 0.000 0.932 59 S CB -0.283 62.930 63.200 0.022 0.000 0.775 59 S HN 0.481 nan 8.310 nan 0.000 0.531 60 A N 1.370 124.273 122.820 0.139 0.000 2.168 60 A HA 0.504 4.824 4.320 -0.000 0.000 0.215 60 A C 1.617 179.398 177.584 0.329 0.000 1.152 60 A CA 0.593 52.745 52.037 0.193 0.000 0.716 60 A CB -1.254 17.769 19.000 0.039 0.000 0.794 60 A HN 1.369 nan 8.150 nan 0.000 0.465 61 G N -0.638 108.377 108.800 0.357 0.000 2.645 61 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.239 61 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.239 61 G C -2.436 172.632 174.900 0.281 0.000 1.331 61 G CA -0.119 45.192 45.100 0.352 0.000 0.890 61 G HN 0.528 nan 8.290 nan 0.000 0.572 62 P HA 0.310 nan 4.420 nan 0.000 0.297 62 P C -0.136 177.055 177.300 -0.182 0.000 1.307 62 P CA -0.576 62.506 63.100 -0.029 0.000 0.773 62 P CB 0.435 32.057 31.700 -0.129 0.000 1.265 63 H N -0.902 117.836 119.070 -0.553 0.000 2.972 63 H HA 0.000 4.556 4.556 -0.000 0.000 0.343 63 H C 0.084 175.207 175.328 -0.342 0.000 1.054 63 H CA -0.388 55.316 56.048 -0.575 0.000 1.412 63 H CB 0.002 29.476 29.762 -0.480 0.000 1.385 63 H HN 0.354 nan 8.280 nan 0.000 0.600 64 F N 3.268 123.087 119.950 -0.219 0.000 2.541 64 F HA -0.044 4.483 4.527 -0.000 0.000 0.378 64 F C 0.404 176.095 175.800 -0.183 0.000 1.068 64 F CA -0.201 57.676 58.000 -0.205 0.000 1.199 64 F CB 0.225 39.135 39.000 -0.150 0.000 1.091 64 F HN 0.513 nan 8.300 nan 0.000 0.555 65 N N 8.065 126.447 118.700 -0.530 0.000 2.687 65 N HA 0.251 4.991 4.740 -0.000 0.000 0.275 65 N C -2.076 173.172 175.510 -0.436 0.000 1.789 65 N CA -1.556 51.213 53.050 -0.469 0.000 0.806 65 N CB 0.441 38.702 38.487 -0.378 0.000 1.256 65 N HN 0.270 nan 8.380 nan 0.000 0.500 66 P HA -0.031 nan 4.420 nan 0.000 0.225 66 P C 0.760 177.950 177.300 -0.183 0.000 1.148 66 P CA 0.770 63.663 63.100 -0.344 0.000 0.779 66 P CB 0.600 32.084 31.700 -0.360 0.000 0.780 67 L N -1.335 119.769 121.223 -0.199 0.000 2.667 67 L HA 0.206 4.546 4.340 -0.000 0.000 0.232 67 L C 0.392 177.222 176.870 -0.067 0.000 1.138 67 L CA -0.119 54.664 54.840 -0.095 0.000 0.921 67 L CB -0.377 41.629 42.059 -0.087 0.000 1.180 67 L HN -0.204 nan 8.230 nan 0.000 0.487 68 S N 0.921 116.573 115.700 -0.080 0.000 3.628 68 S HA -0.166 4.304 4.470 -0.000 0.000 0.373 68 S C 0.455 175.053 174.600 -0.004 0.000 0.968 68 S CA 0.686 58.862 58.200 -0.040 0.000 1.215 68 S CB -0.908 62.274 63.200 -0.030 0.000 0.912 68 S HN 0.483 nan 8.310 nan 0.000 0.495 69 R N 0.259 120.778 120.500 0.032 0.000 2.893 69 R HA 0.531 4.871 4.340 -0.000 0.000 0.245 69 R C -0.006 176.336 176.300 0.071 0.000 1.192 69 R CA -1.107 55.007 56.100 0.023 0.000 1.077 69 R CB 0.475 30.758 30.300 -0.029 0.000 1.253 69 R HN -0.021 nan 8.270 nan 0.000 0.505 70 K N 1.061 121.436 120.400 -0.041 0.000 2.168 70 K HA 0.092 4.412 4.320 -0.000 0.000 0.258 70 K C -0.213 176.108 176.600 -0.465 0.000 1.010 70 K CA -0.238 55.983 56.287 -0.110 0.000 0.929 70 K CB 0.469 32.923 32.500 -0.076 0.000 0.998 70 K HN 0.504 nan 8.250 nan 0.000 0.479 71 H N -0.625 118.020 119.070 -0.709 0.000 2.848 71 H HA 0.314 4.870 4.556 -0.000 0.000 0.341 71 H C 0.267 175.380 175.328 -0.357 0.000 1.060 71 H CA 1.145 56.705 56.048 -0.814 0.000 1.444 71 H CB 0.441 29.962 29.762 -0.401 0.000 1.446 71 H HN 0.681 nan 8.280 nan 0.000 0.583 72 G N 1.996 110.274 108.800 -0.870 0.000 2.870 72 G HA2 0.509 4.469 3.960 -0.000 0.000 0.299 72 G HA3 0.509 4.469 3.960 -0.000 0.000 0.299 72 G C -0.410 174.205 174.900 -0.474 0.000 1.324 72 G CA -0.528 44.277 45.100 -0.491 0.000 0.808 72 G HN 0.885 nan 8.290 nan 0.000 0.535 73 G N -0.827 107.846 108.800 -0.213 0.000 2.477 73 G HA2 0.569 4.529 3.960 -0.000 0.000 0.304 73 G HA3 0.569 4.529 3.960 -0.000 0.000 0.304 73 G C -1.039 173.817 174.900 -0.073 0.000 1.175 73 G CA -0.992 44.046 45.100 -0.103 0.000 0.907 73 G HN 0.330 nan 8.290 nan 0.000 0.509 74 P HA -0.069 nan 4.420 nan 0.000 0.220 74 P C 1.104 178.403 177.300 -0.001 0.000 1.148 74 P CA 1.095 64.199 63.100 0.007 0.000 0.803 74 P CB 0.349 32.082 31.700 0.054 0.000 0.782 75 K N -0.722 119.675 120.400 -0.005 0.000 2.432 75 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 75 K C 0.452 177.041 176.600 -0.018 0.000 1.038 75 K CA 0.244 56.529 56.287 -0.004 0.000 0.986 75 K CB -0.111 32.389 32.500 -0.000 0.000 0.782 75 K HN 0.218 nan 8.250 nan 0.000 0.485 76 D N 1.048 121.424 120.400 -0.039 0.000 2.341 76 D HA -0.041 4.599 4.640 -0.000 0.000 0.245 76 D C 0.892 177.162 176.300 -0.049 0.000 1.106 76 D CA 0.052 54.023 54.000 -0.050 0.000 0.905 76 D CB 1.289 42.042 40.800 -0.078 0.000 1.202 76 D HN -0.002 nan 8.370 nan 0.000 0.426 77 E N 0.912 121.087 120.200 -0.041 0.000 2.107 77 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 77 E C -0.064 176.502 176.600 -0.056 0.000 0.982 77 E CA 0.647 57.025 56.400 -0.038 0.000 0.809 77 E CB 0.301 29.986 29.700 -0.025 0.000 0.756 77 E HN 0.360 nan 8.360 nan 0.000 0.459 78 E N 1.045 121.203 120.200 -0.069 0.000 1.941 78 E HA 0.091 4.441 4.350 -0.000 0.000 0.275 78 E C -0.714 175.798 176.600 -0.148 0.000 1.113 78 E CA -0.197 56.148 56.400 -0.092 0.000 0.878 78 E CB 0.030 29.682 29.700 -0.080 0.000 1.070 78 E HN 0.164 nan 8.360 nan 0.000 0.399 79 R N 1.983 122.384 120.500 -0.164 0.000 2.716 79 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 79 R C -0.934 175.253 176.300 -0.188 0.000 1.028 79 R CA -0.949 55.003 56.100 -0.247 0.000 0.883 79 R CB 0.639 30.823 30.300 -0.193 0.000 1.250 79 R HN 0.370 nan 8.270 nan 0.000 0.465 80 H N -0.064 118.930 119.070 -0.127 0.000 2.629 80 H HA 0.099 4.655 4.556 -0.000 0.000 0.357 80 H C 1.108 176.331 175.328 -0.176 0.000 1.121 80 H CA -0.576 55.391 56.048 -0.136 0.000 1.406 80 H CB 1.682 31.423 29.762 -0.035 0.000 1.456 80 H HN 0.284 nan 8.280 nan 0.000 0.579 81 V N 2.609 122.416 119.914 -0.177 0.000 2.380 81 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 81 V C 2.232 178.308 176.094 -0.030 0.000 1.063 81 V CA 2.385 64.547 62.300 -0.229 0.000 1.055 81 V CB -0.644 30.860 31.823 -0.531 0.000 0.657 81 V HN 1.074 nan 8.190 nan 0.000 0.455 82 G N -0.782 108.041 108.800 0.039 0.000 3.026 82 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.208 82 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.208 82 G C 0.083 175.038 174.900 0.092 0.000 1.169 82 G CA -0.152 45.015 45.100 0.112 0.000 0.788 82 G HN 0.437 nan 8.290 nan 0.000 0.533 83 D N 0.774 121.225 120.400 0.085 0.000 2.359 83 D HA 0.192 4.832 4.640 -0.000 0.000 0.250 83 D C 1.094 177.475 176.300 0.135 0.000 1.264 83 D CA -0.000 54.069 54.000 0.114 0.000 0.911 83 D CB 1.382 42.150 40.800 -0.054 0.000 1.056 83 D HN 0.101 nan 8.370 nan 0.000 0.499 84 L N 1.528 122.875 121.223 0.207 0.000 2.728 84 L HA 0.239 4.579 4.340 -0.000 0.000 0.238 84 L C 1.483 178.492 176.870 0.231 0.000 1.143 84 L CA -0.171 54.791 54.840 0.204 0.000 0.937 84 L CB -0.168 42.024 42.059 0.223 0.000 1.225 84 L HN 0.575 nan 8.230 nan 0.000 0.507 85 G N 0.968 109.903 108.800 0.225 0.000 2.498 85 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.251 85 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.251 85 G C -0.288 174.726 174.900 0.190 0.000 1.170 85 G CA -0.468 44.744 45.100 0.186 0.000 0.944 85 G HN 0.259 nan 8.290 nan 0.000 0.567 86 N N 0.042 118.822 118.700 0.134 0.000 2.384 86 N HA 0.646 5.386 4.740 -0.000 0.000 0.301 86 N C 0.102 175.624 175.510 0.020 0.000 1.133 86 N CA 0.280 53.388 53.050 0.097 0.000 0.853 86 N CB 2.149 40.675 38.487 0.064 0.000 1.241 86 N HN 1.285 nan 8.380 nan 0.000 0.502 87 V N -1.680 118.206 119.914 -0.047 0.000 2.881 87 V HA 0.728 4.848 4.120 -0.000 0.000 0.316 87 V C -0.049 176.032 176.094 -0.023 0.000 1.070 87 V CA -0.467 61.741 62.300 -0.155 0.000 0.976 87 V CB 1.704 33.258 31.823 -0.448 0.000 1.038 87 V HN 0.540 nan 8.190 nan 0.000 0.446 88 T N 2.832 117.368 114.554 -0.030 0.000 2.809 88 T HA 0.770 5.120 4.350 -0.000 0.000 0.284 88 T C -0.032 174.681 174.700 0.022 0.000 0.992 88 T CA 0.094 62.207 62.100 0.022 0.000 0.957 88 T CB 1.224 70.093 68.868 0.001 0.000 0.942 88 T HN 1.333 nan 8.240 nan 0.000 0.439 89 A N 3.399 126.269 122.820 0.082 0.000 2.310 89 A HA 0.650 4.970 4.320 -0.000 0.000 0.299 89 A C 0.337 177.941 177.584 0.034 0.000 1.147 89 A CA -0.842 51.220 52.037 0.041 0.000 0.818 89 A CB 0.297 19.328 19.000 0.052 0.000 1.096 89 A HN 0.866 nan 8.150 nan 0.000 0.495 90 D N 1.014 121.420 120.400 0.011 0.000 2.440 90 D HA 0.115 4.755 4.640 -0.000 0.000 0.269 90 D C 1.011 177.319 176.300 0.013 0.000 1.249 90 D CA -0.148 53.857 54.000 0.009 0.000 1.055 90 D CB 0.333 41.133 40.800 -0.000 0.000 1.104 90 D HN 0.529 nan 8.370 nan 0.000 0.561 91 K N -1.259 119.147 120.400 0.009 0.000 2.442 91 K HA -0.067 4.253 4.320 -0.000 0.000 0.198 91 K C -0.006 176.599 176.600 0.008 0.000 1.042 91 K CA 0.806 57.099 56.287 0.011 0.000 0.958 91 K CB -0.127 32.377 32.500 0.007 0.000 0.766 91 K HN 0.196 nan 8.250 nan 0.000 0.474 92 D N 0.700 121.102 120.400 0.003 0.000 2.339 92 D HA 0.070 4.710 4.640 -0.000 0.000 0.217 92 D C 0.900 177.197 176.300 -0.004 0.000 1.050 92 D CA 0.783 54.782 54.000 -0.001 0.000 0.856 92 D CB 0.798 41.596 40.800 -0.004 0.000 0.922 92 D HN 0.502 nan 8.370 nan 0.000 0.518 93 G N 0.445 109.244 108.800 -0.001 0.000 2.141 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 93 G C 0.270 175.150 174.900 -0.032 0.000 0.982 93 G CA 0.138 45.231 45.100 -0.011 0.000 0.662 93 G HN 0.274 nan 8.290 nan 0.000 0.527 94 V N 0.790 120.689 119.914 -0.026 0.000 2.394 94 V HA 0.762 4.882 4.120 -0.000 0.000 0.282 94 V C 0.616 176.684 176.094 -0.043 0.000 1.031 94 V CA -0.136 62.142 62.300 -0.037 0.000 0.881 94 V CB 1.627 33.434 31.823 -0.027 0.000 0.982 94 V HN 1.131 nan 8.190 nan 0.000 0.451 95 A N 3.501 126.279 122.820 -0.069 0.000 2.256 95 A HA 0.537 4.857 4.320 -0.000 0.000 0.317 95 A C -0.270 177.263 177.584 -0.085 0.000 1.318 95 A CA -0.585 51.401 52.037 -0.084 0.000 0.894 95 A CB 0.152 19.072 19.000 -0.133 0.000 1.165 95 A HN 0.775 nan 8.150 nan 0.000 0.525 96 D N 3.167 123.531 120.400 -0.059 0.000 2.494 96 D HA 0.224 4.864 4.640 -0.000 0.000 0.217 96 D C 0.023 176.293 176.300 -0.049 0.000 1.153 96 D CA 0.216 54.193 54.000 -0.038 0.000 0.954 96 D CB 1.165 41.957 40.800 -0.014 0.000 1.034 96 D HN 0.230 nan 8.370 nan 0.000 0.518 97 V N 1.730 121.594 119.914 -0.083 0.000 2.585 97 V HA 0.148 4.268 4.120 -0.000 0.000 0.296 97 V C 0.750 176.839 176.094 -0.008 0.000 1.035 97 V CA 0.312 62.536 62.300 -0.126 0.000 1.084 97 V CB 1.260 32.934 31.823 -0.248 0.000 0.953 97 V HN 0.455 nan 8.190 nan 0.000 0.483 98 S N 6.275 121.971 115.700 -0.007 0.000 2.680 98 S HA 0.658 5.128 4.470 -0.000 0.000 0.262 98 S C -1.165 173.464 174.600 0.049 0.000 1.138 98 S CA -0.538 57.696 58.200 0.058 0.000 1.072 98 S CB 0.323 63.545 63.200 0.036 0.000 1.097 98 S HN 0.534 nan 8.310 nan 0.000 0.468 99 I N 2.960 123.586 120.570 0.093 0.000 2.730 99 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 99 I C -0.469 175.722 176.117 0.122 0.000 1.089 99 I CA -0.621 60.741 61.300 0.103 0.000 1.041 99 I CB 2.356 40.441 38.000 0.141 0.000 1.235 99 I HN 0.606 nan 8.210 nan 0.000 0.423 100 E N 3.709 123.971 120.200 0.104 0.000 2.224 100 E HA 0.408 4.758 4.350 -0.000 0.000 0.265 100 E C -1.899 174.767 176.600 0.109 0.000 0.878 100 E CA -0.546 55.918 56.400 0.107 0.000 0.759 100 E CB 2.084 31.826 29.700 0.070 0.000 1.164 100 E HN 0.566 nan 8.360 nan 0.000 0.414 101 D N 1.507 121.986 120.400 0.131 0.000 2.896 101 D HA 0.182 4.822 4.640 -0.000 0.000 0.241 101 D C -0.108 176.260 176.300 0.112 0.000 1.188 101 D CA -0.460 53.612 54.000 0.121 0.000 0.879 101 D CB 1.575 42.462 40.800 0.146 0.000 1.553 101 D HN 0.272 nan 8.370 nan 0.000 0.515 102 S N 1.421 117.174 115.700 0.089 0.000 2.540 102 S HA 0.121 4.591 4.470 -0.000 0.000 0.218 102 S C 1.006 175.662 174.600 0.092 0.000 0.977 102 S CA -0.202 58.049 58.200 0.084 0.000 0.918 102 S CB 0.435 63.673 63.200 0.063 0.000 0.806 102 S HN 0.301 nan 8.310 nan 0.000 0.496 103 V N 2.023 121.993 119.914 0.094 0.000 2.922 103 V HA 0.320 4.440 4.120 -0.000 0.000 0.242 103 V C 1.191 177.362 176.094 0.129 0.000 1.094 103 V CA 0.257 62.616 62.300 0.099 0.000 1.106 103 V CB -0.241 31.605 31.823 0.039 0.000 0.799 103 V HN 0.676 nan 8.190 nan 0.000 0.474 104 I N -1.189 119.454 120.570 0.121 0.000 3.004 104 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 104 I C 0.138 176.345 176.117 0.150 0.000 1.144 104 I CA 0.499 61.884 61.300 0.143 0.000 1.353 104 I CB 0.820 38.902 38.000 0.138 0.000 1.417 104 I HN 0.086 nan 8.210 nan 0.000 0.602 105 S N 2.485 118.269 115.700 0.141 0.000 2.556 105 S HA 0.535 5.005 4.470 -0.000 0.000 0.271 105 S C -0.043 174.582 174.600 0.041 0.000 1.135 105 S CA -0.878 57.384 58.200 0.103 0.000 0.858 105 S CB 1.645 64.913 63.200 0.113 0.000 1.114 105 S HN 0.684 nan 8.310 nan 0.000 0.468 106 L N 2.664 123.902 121.223 0.025 0.000 2.653 106 L HA 0.345 4.685 4.340 -0.000 0.000 0.231 106 L C 0.477 177.344 176.870 -0.005 0.000 1.153 106 L CA -0.033 54.797 54.840 -0.017 0.000 0.933 106 L CB -0.364 41.695 42.059 0.001 0.000 1.175 106 L HN 0.676 nan 8.230 nan 0.000 0.473 107 S N -1.649 114.060 115.700 0.015 0.000 2.611 107 S HA 0.776 5.246 4.470 -0.000 0.000 0.268 107 S C -0.189 174.426 174.600 0.024 0.000 1.156 107 S CA -0.075 58.133 58.200 0.012 0.000 0.817 107 S CB 1.866 65.072 63.200 0.010 0.000 1.122 107 S HN 0.366 nan 8.310 nan 0.000 0.466 108 G N 1.377 110.187 108.800 0.017 0.000 2.681 108 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.220 108 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.220 108 G C -0.206 174.726 174.900 0.053 0.000 1.353 108 G CA 0.418 45.528 45.100 0.016 0.000 0.872 108 G HN 0.804 nan 8.290 nan 0.000 0.557 109 D N -0.338 120.099 120.400 0.062 0.000 2.234 109 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 109 D C 1.603 178.099 176.300 0.327 0.000 0.962 109 D CA 1.119 55.207 54.000 0.148 0.000 0.855 109 D CB -0.161 40.707 40.800 0.113 0.000 0.951 109 D HN 0.641 nan 8.370 nan 0.000 0.500 110 H N -0.250 118.907 119.070 0.145 0.000 2.592 110 H HA 0.153 4.709 4.556 -0.000 0.000 0.291 110 H C 0.452 175.941 175.328 0.268 0.000 1.052 110 H CA -0.675 55.500 56.048 0.212 0.000 1.175 110 H CB 0.151 29.969 29.762 0.093 0.000 1.378 110 H HN 0.040 nan 8.280 nan 0.000 0.576 111 C N 1.647 121.112 119.300 0.275 0.000 2.435 111 C HA 0.203 4.663 4.460 -0.000 0.000 0.375 111 C C 1.894 176.830 174.990 -0.090 0.000 1.281 111 C CA -0.625 58.441 59.018 0.080 0.000 1.963 111 C CB -1.097 26.658 27.740 0.025 0.000 2.490 111 C HN 0.701 nan 8.230 nan 0.000 0.557 112 I N 4.240 124.720 120.570 -0.150 0.000 3.883 112 I HA 0.323 4.493 4.170 -0.000 0.000 0.326 112 I C 0.319 176.250 176.117 -0.311 0.000 1.283 112 I CA -0.177 60.942 61.300 -0.302 0.000 1.161 112 I CB -0.465 37.372 38.000 -0.272 0.000 1.012 112 I HN 0.423 nan 8.210 nan 0.000 0.421 113 I N 3.491 123.922 120.570 -0.232 0.000 2.710 113 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 113 I C 1.591 177.603 176.117 -0.175 0.000 1.181 113 I CA 1.376 62.559 61.300 -0.194 0.000 1.430 113 I CB -0.126 37.797 38.000 -0.128 0.000 1.367 113 I HN 0.593 nan 8.210 nan 0.000 0.577 114 G N 5.963 114.676 108.800 -0.145 0.000 2.179 114 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 114 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 114 G C 0.620 175.444 174.900 -0.126 0.000 0.977 114 G CA -0.001 45.032 45.100 -0.111 0.000 0.641 114 G HN 0.600 nan 8.290 nan 0.000 0.533 115 R N -0.579 119.806 120.500 -0.191 0.000 2.867 115 R HA 0.718 5.058 4.340 -0.000 0.000 0.227 115 R C -0.489 175.737 176.300 -0.123 0.000 1.372 115 R CA -0.279 55.706 56.100 -0.191 0.000 1.083 115 R CB 0.620 30.702 30.300 -0.364 0.000 1.596 115 R HN 0.107 nan 8.270 nan 0.000 0.522 116 T N 1.532 116.040 114.554 -0.077 0.000 2.807 116 T HA 0.313 4.663 4.350 -0.000 0.000 0.279 116 T C -1.023 173.657 174.700 -0.033 0.000 0.993 116 T CA -0.602 61.472 62.100 -0.043 0.000 0.970 116 T CB 1.175 70.031 68.868 -0.019 0.000 0.950 116 T HN 0.148 nan 8.240 nan 0.000 0.441 117 L N 5.224 126.419 121.223 -0.048 0.000 2.305 117 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 117 L C -0.955 175.851 176.870 -0.106 0.000 1.085 117 L CA -0.086 54.709 54.840 -0.076 0.000 0.813 117 L CB 0.735 42.776 42.059 -0.030 0.000 1.157 117 L HN 0.424 nan 8.230 nan 0.000 0.436 118 V N 5.690 125.524 119.914 -0.133 0.000 2.588 118 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 118 V C -0.621 175.433 176.094 -0.066 0.000 1.042 118 V CA -0.778 61.420 62.300 -0.169 0.000 0.877 118 V CB 1.897 33.496 31.823 -0.374 0.000 0.996 118 V HN 0.581 nan 8.190 nan 0.000 0.425 119 V N 4.626 124.526 119.914 -0.024 0.000 2.513 119 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 119 V C -0.516 175.576 176.094 -0.004 0.000 1.035 119 V CA -0.176 62.207 62.300 0.139 0.000 0.889 119 V CB 1.540 33.472 31.823 0.183 0.000 0.988 119 V HN 0.927 nan 8.190 nan 0.000 0.440 120 H N 3.344 122.507 119.070 0.154 0.000 2.615 120 H HA 0.324 4.880 4.556 -0.000 0.000 0.346 120 H C 0.591 176.081 175.328 0.271 0.000 1.200 120 H CA 0.017 56.173 56.048 0.180 0.000 1.264 120 H CB 2.137 32.022 29.762 0.204 0.000 1.699 120 H HN 0.854 nan 8.280 nan 0.000 0.567 121 E N 1.221 121.624 120.200 0.339 0.000 2.058 121 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 121 E C -0.276 176.463 176.600 0.232 0.000 0.997 121 E CA 1.295 57.858 56.400 0.272 0.000 0.801 121 E CB 0.356 30.164 29.700 0.180 0.000 0.746 121 E HN 0.396 nan 8.360 nan 0.000 0.450 122 K N -0.644 119.855 120.400 0.165 0.000 2.313 122 K HA 0.548 4.868 4.320 -0.000 0.000 0.235 122 K C -0.842 175.758 176.600 -0.001 0.000 1.035 122 K CA -0.587 55.716 56.287 0.025 0.000 0.868 122 K CB 1.724 34.252 32.500 0.046 0.000 1.232 122 K HN 0.074 nan 8.250 nan 0.000 0.459 123 A N 1.109 123.898 122.820 -0.051 0.000 2.445 123 A HA 0.016 4.336 4.320 -0.000 0.000 0.242 123 A C -0.288 177.325 177.584 0.048 0.000 1.075 123 A CA 0.082 52.111 52.037 -0.014 0.000 0.777 123 A CB 0.079 19.062 19.000 -0.027 0.000 1.013 123 A HN 0.661 nan 8.150 nan 0.000 0.493 124 D N 1.040 121.497 120.400 0.095 0.000 2.317 124 D HA 0.161 4.801 4.640 -0.000 0.000 0.252 124 D C 0.228 176.606 176.300 0.130 0.000 1.174 124 D CA -0.235 53.862 54.000 0.162 0.000 0.866 124 D CB 1.013 41.991 40.800 0.296 0.000 1.127 124 D HN 0.515 nan 8.370 nan 0.000 0.467 125 D N 3.859 124.326 120.400 0.112 0.000 2.349 125 D HA -0.055 4.585 4.640 -0.000 0.000 0.224 125 D C 1.174 177.532 176.300 0.097 0.000 1.029 125 D CA -0.103 53.945 54.000 0.080 0.000 0.879 125 D CB -0.498 40.332 40.800 0.050 0.000 0.906 125 D HN 0.559 nan 8.370 nan 0.000 0.528 126 L N -1.296 120.023 121.223 0.161 0.000 4.089 126 L HA -0.217 4.123 4.340 -0.000 0.000 0.408 126 L C 1.294 178.190 176.870 0.044 0.000 1.184 126 L CA 0.160 55.052 54.840 0.088 0.000 0.947 126 L CB -2.106 39.976 42.059 0.038 0.000 2.066 126 L HN 0.425 nan 8.230 nan 0.000 0.851 127 G N -0.461 108.431 108.800 0.154 0.000 2.159 127 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.256 127 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.256 127 G C 0.602 175.524 174.900 0.037 0.000 0.977 127 G CA 0.614 45.776 45.100 0.103 0.000 0.652 127 G HN 0.516 nan 8.290 nan 0.000 0.531 128 K N 0.243 120.663 120.400 0.033 0.000 2.437 128 K HA 0.330 4.650 4.320 -0.000 0.000 0.205 128 K C 2.066 178.675 176.600 0.014 0.000 1.026 128 K CA 0.340 56.636 56.287 0.016 0.000 1.153 128 K CB 0.602 33.109 32.500 0.012 0.000 0.863 128 K HN 0.279 nan 8.250 nan 0.000 0.502 129 G N 0.382 109.192 108.800 0.017 0.000 2.777 129 G HA2 0.064 4.024 3.960 -0.000 0.000 0.211 129 G HA3 0.064 4.024 3.960 -0.000 0.000 0.211 129 G C 1.021 175.924 174.900 0.004 0.000 1.149 129 G CA 0.406 45.513 45.100 0.011 0.000 0.785 129 G HN 0.379 nan 8.290 nan 0.000 0.536 130 G N 0.034 108.836 108.800 0.002 0.000 2.179 130 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 130 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 130 G C 0.201 175.099 174.900 -0.003 0.000 0.977 130 G CA 0.581 45.681 45.100 -0.001 0.000 0.641 130 G HN 1.028 nan 8.290 nan 0.000 0.533 131 N N -0.815 117.882 118.700 -0.005 0.000 2.453 131 N HA 0.523 5.263 4.740 -0.000 0.000 0.290 131 N C 0.704 176.206 175.510 -0.013 0.000 1.250 131 N CA -0.356 52.689 53.050 -0.009 0.000 0.815 131 N CB 0.763 39.244 38.487 -0.009 0.000 1.381 131 N HN 0.077 nan 8.380 nan 0.000 0.510 132 E N -0.330 119.861 120.200 -0.015 0.000 2.070 132 E HA -0.332 4.018 4.350 -0.000 0.000 0.197 132 E C 0.838 177.418 176.600 -0.034 0.000 1.004 132 E CA 1.612 58.000 56.400 -0.020 0.000 0.805 132 E CB 0.063 29.753 29.700 -0.018 0.000 0.744 132 E HN 0.679 nan 8.360 nan 0.000 0.451 133 E N 0.330 120.507 120.200 -0.038 0.000 2.085 133 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 133 E C 1.987 178.535 176.600 -0.086 0.000 0.994 133 E CA 1.464 57.827 56.400 -0.062 0.000 0.801 133 E CB -0.483 29.190 29.700 -0.045 0.000 0.743 133 E HN 0.139 nan 8.360 nan 0.000 0.453 134 S N -1.059 114.611 115.700 -0.050 0.000 2.383 134 S HA -0.152 4.317 4.470 -0.000 0.000 0.229 134 S C 1.662 176.254 174.600 -0.014 0.000 1.030 134 S CA 1.963 60.144 58.200 -0.031 0.000 1.002 134 S CB -0.571 62.632 63.200 0.005 0.000 0.829 134 S HN 0.538 nan 8.310 nan 0.000 0.467 135 T N -1.558 112.987 114.554 -0.015 0.000 3.188 135 T HA 0.378 4.728 4.350 -0.000 0.000 0.250 135 T C 1.098 175.800 174.700 0.004 0.000 1.077 135 T CA -0.229 61.879 62.100 0.013 0.000 0.967 135 T CB 0.225 69.091 68.868 -0.004 0.000 1.006 135 T HN 0.344 nan 8.240 nan 0.000 0.552 136 K N 1.177 121.527 120.400 -0.082 0.000 2.312 136 K HA 0.112 4.432 4.320 -0.000 0.000 0.206 136 K C 2.062 178.403 176.600 -0.431 0.000 1.121 136 K CA 1.013 57.224 56.287 -0.128 0.000 0.923 136 K CB 0.486 32.902 32.500 -0.141 0.000 1.162 136 K HN 0.390 nan 8.250 nan 0.000 0.478 137 T N -3.592 110.622 114.554 -0.567 0.000 3.058 137 T HA 0.240 4.590 4.350 -0.000 0.000 0.278 137 T C 1.211 175.459 174.700 -0.754 0.000 0.974 137 T CA 0.395 62.038 62.100 -0.762 0.000 0.893 137 T CB 1.121 69.769 68.868 -0.367 0.000 1.138 137 T HN 0.313 nan 8.240 nan 0.000 0.529 138 G N 2.597 111.001 108.800 -0.659 0.000 2.162 138 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 138 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 138 G C 0.425 175.280 174.900 -0.075 0.000 0.976 138 G CA 0.119 45.091 45.100 -0.212 0.000 0.655 138 G HN 0.651 nan 8.290 nan 0.000 0.533 139 N N -2.060 116.576 118.700 -0.107 0.000 2.725 139 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 139 N C 1.326 176.831 175.510 -0.008 0.000 1.103 139 N CA 1.511 54.537 53.050 -0.039 0.000 0.707 139 N CB -1.372 37.107 38.487 -0.013 0.000 1.043 139 N HN 1.588 nan 8.380 nan 0.000 0.553 140 A N -0.217 122.584 122.820 -0.030 0.000 2.238 140 A HA 0.458 4.778 4.320 -0.000 0.000 0.208 140 A C 1.588 179.241 177.584 0.116 0.000 1.177 140 A CA 1.553 53.594 52.037 0.007 0.000 0.804 140 A CB -0.150 18.775 19.000 -0.125 0.000 0.823 140 A HN 1.143 nan 8.150 nan 0.000 0.482 141 G N -0.181 108.691 108.800 0.121 0.000 2.562 141 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.250 141 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.250 141 G C 0.462 175.540 174.900 0.297 0.000 1.269 141 G CA 0.412 45.614 45.100 0.171 0.000 0.919 141 G HN 1.725 nan 8.290 nan 0.000 0.574 142 S N -0.337 115.490 115.700 0.213 0.000 2.634 142 S HA 0.613 5.083 4.470 -0.000 0.000 0.261 142 S C 0.418 175.093 174.600 0.124 0.000 1.271 142 S CA 0.172 58.474 58.200 0.171 0.000 0.985 142 S CB 1.081 64.335 63.200 0.090 0.000 0.968 142 S HN 0.827 nan 8.310 nan 0.000 0.568 143 R N 0.995 121.477 120.500 -0.030 0.000 2.204 143 R HA 0.356 4.696 4.340 -0.000 0.000 0.341 143 R C 0.461 176.687 176.300 -0.124 0.000 1.035 143 R CA -0.274 55.686 56.100 -0.232 0.000 0.887 143 R CB 0.337 30.496 30.300 -0.236 0.000 1.114 143 R HN 0.612 nan 8.270 nan 0.000 0.473 144 L N 1.364 122.520 121.223 -0.111 0.000 2.209 144 L HA 0.214 4.554 4.340 -0.000 0.000 0.207 144 L C 0.789 177.618 176.870 -0.069 0.000 1.094 144 L CA 0.540 55.346 54.840 -0.057 0.000 0.790 144 L CB 0.068 42.106 42.059 -0.035 0.000 0.932 144 L HN 0.636 nan 8.230 nan 0.000 0.447 145 A N -1.051 121.713 122.820 -0.093 0.000 2.605 145 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 145 A C -1.307 176.223 177.584 -0.089 0.000 1.062 145 A CA -0.530 51.463 52.037 -0.073 0.000 0.682 145 A CB 1.205 20.174 19.000 -0.051 0.000 1.278 145 A HN 0.217 nan 8.150 nan 0.000 0.410 146 C N -0.581 118.675 119.300 -0.073 0.000 3.311 146 C HA 1.049 5.509 4.460 -0.000 0.000 0.325 146 C C -0.002 174.960 174.990 -0.047 0.000 1.352 146 C CA 0.145 59.116 59.018 -0.079 0.000 1.308 146 C CB 1.197 28.865 27.740 -0.120 0.000 1.619 146 C HN 2.598 nan 8.230 nan 0.000 0.469 147 G N 0.495 109.272 108.800 -0.038 0.000 2.667 147 G HA2 0.610 4.570 3.960 -0.000 0.000 0.294 147 G HA3 0.610 4.570 3.960 -0.000 0.000 0.294 147 G C -1.517 173.369 174.900 -0.023 0.000 1.467 147 G CA -0.443 44.643 45.100 -0.024 0.000 0.852 147 G HN 1.367 nan 8.290 nan 0.000 0.521 148 V N 1.402 121.301 119.914 -0.024 0.000 2.614 148 V HA 0.261 4.381 4.120 -0.000 0.000 0.291 148 V C 0.644 176.714 176.094 -0.040 0.000 1.049 148 V CA -0.197 62.082 62.300 -0.035 0.000 1.038 148 V CB 1.216 33.021 31.823 -0.031 0.000 0.980 148 V HN 0.540 nan 8.190 nan 0.000 0.481 149 I N 4.097 124.619 120.570 -0.079 0.000 2.396 149 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 149 I C 0.928 176.982 176.117 -0.105 0.000 1.056 149 I CA 0.591 61.826 61.300 -0.109 0.000 1.365 149 I CB 0.739 38.583 38.000 -0.262 0.000 1.407 149 I HN 0.758 nan 8.210 nan 0.000 0.509 150 G N 6.386 115.150 108.800 -0.061 0.000 2.473 150 G HA2 0.693 4.653 3.960 -0.000 0.000 0.321 150 G HA3 0.693 4.653 3.960 -0.000 0.000 0.321 150 G C -0.555 174.321 174.900 -0.039 0.000 1.200 150 G CA -0.813 44.258 45.100 -0.049 0.000 0.963 150 G HN 0.459 nan 8.290 nan 0.000 0.483 151 I N 1.095 121.645 120.570 -0.033 0.000 2.588 151 I HA 0.379 4.549 4.170 -0.000 0.000 0.283 151 I C 0.898 177.015 176.117 0.001 0.000 1.119 151 I CA 0.109 61.399 61.300 -0.017 0.000 1.419 151 I CB 1.205 39.196 38.000 -0.015 0.000 1.394 151 I HN 0.499 nan 8.210 nan 0.000 0.562 152 A N 5.706 128.536 122.820 0.016 0.000 2.330 152 A HA 0.518 4.838 4.320 -0.000 0.000 0.329 152 A C -0.303 177.301 177.584 0.033 0.000 1.135 152 A CA -0.595 51.458 52.037 0.026 0.000 0.817 152 A CB 1.213 20.234 19.000 0.035 0.000 1.269 152 A HN 0.713 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481