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 1ahn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AITGIFFGSD TGNTENIAKM IQKQLGKDVA DVHDIAKSSK EDLEAYDILL DATA SEQUENCE LGIPTWYYGE AQCDWDDFFP TLEEIDFNGK LVALFGCGDQ EDYAEYFCDA DATA SEQUENCE LGTIRDIIEP RGATIVGHWP TAGYHFEASK GLADDDHFVG LAIDEDRQPE DATA SEQUENCE LTAERVEKWV KQISEELHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.742 177.584 0.263 0.000 1.274 2 A CA 0.000 52.167 52.037 0.216 0.000 0.836 2 A CB 0.000 19.066 19.000 0.110 0.000 0.831 3 I N 1.132 121.823 120.570 0.201 0.000 2.353 3 I HA 0.014 4.173 4.170 -0.017 0.000 0.248 3 I C 0.833 177.123 176.117 0.289 0.000 1.119 3 I CA 1.748 63.163 61.300 0.191 0.000 1.417 3 I CB -0.166 37.903 38.000 0.115 0.000 1.078 3 I HN 0.238 nan 8.210 nan 0.000 0.421 4 T N 0.561 115.270 114.554 0.258 0.000 2.823 4 T HA 0.677 5.017 4.350 -0.017 0.000 0.279 4 T C 0.154 174.798 174.700 -0.094 0.000 0.998 4 T CA -0.658 61.536 62.100 0.157 0.000 0.994 4 T CB 1.635 70.543 68.868 0.067 0.000 0.960 4 T HN 0.241 nan 8.240 nan 0.000 0.448 5 G N 2.287 110.793 108.800 -0.489 0.000 2.588 5 G HA2 0.587 4.536 3.960 -0.017 0.000 0.312 5 G HA3 0.587 4.536 3.960 -0.017 0.000 0.312 5 G C -0.385 174.315 174.900 -0.333 0.000 1.257 5 G CA -0.626 43.723 45.100 -1.252 0.000 0.994 5 G HN 0.777 nan 8.290 nan 0.000 0.498 6 I N 2.386 122.792 120.570 -0.272 0.000 2.322 6 I HA 0.259 4.419 4.170 -0.017 0.000 0.292 6 I C -0.687 175.402 176.117 -0.046 0.000 1.060 6 I CA -0.246 61.079 61.300 0.043 0.000 1.309 6 I CB 0.560 38.608 38.000 0.080 0.000 1.415 6 I HN 0.245 nan 8.210 nan 0.000 0.492 7 F N 7.747 127.873 119.950 0.293 0.000 2.402 7 F HA 0.441 4.957 4.527 -0.017 0.000 0.355 7 F C 0.011 176.019 175.800 0.347 0.000 1.123 7 F CA -0.858 57.258 58.000 0.194 0.000 1.021 7 F CB 0.935 39.971 39.000 0.059 0.000 1.160 7 F HN 0.252 nan 8.300 nan 0.000 0.451 8 F N 0.642 120.753 119.950 0.269 0.000 2.575 8 F HA 1.017 5.536 4.527 -0.014 0.000 0.330 8 F C -0.246 175.605 175.800 0.085 0.000 1.056 8 F CA -1.621 56.532 58.000 0.254 0.000 0.964 8 F CB 1.467 40.590 39.000 0.205 0.000 1.258 8 F HN 0.514 nan 8.300 nan 0.000 0.484 9 G N 0.373 109.450 108.800 0.463 0.000 2.542 9 G HA2 0.547 4.496 3.960 -0.017 0.000 0.311 9 G HA3 0.547 4.496 3.960 -0.017 0.000 0.311 9 G C -1.865 173.297 174.900 0.435 0.000 1.298 9 G CA -0.935 44.285 45.100 0.200 0.000 0.973 9 G HN 0.865 nan 8.290 nan 0.000 0.487 10 S N 0.151 116.048 115.700 0.327 0.000 2.543 10 S HA 0.463 4.923 4.470 -0.017 0.000 0.273 10 S C -0.730 173.959 174.600 0.149 0.000 1.152 10 S CA -0.636 57.730 58.200 0.277 0.000 0.910 10 S CB 1.943 65.311 63.200 0.280 0.000 1.105 10 S HN 0.464 nan 8.310 nan 0.000 0.465 11 D N 1.587 122.067 120.400 0.133 0.000 2.470 11 D HA 0.136 4.766 4.640 -0.017 0.000 0.238 11 D C 1.306 177.620 176.300 0.022 0.000 1.054 11 D CA 0.982 54.954 54.000 -0.047 0.000 0.896 11 D CB 0.563 41.084 40.800 -0.465 0.000 1.118 11 D HN 0.653 nan 8.370 nan 0.000 0.497 12 T N -2.741 111.911 114.554 0.164 0.000 3.182 12 T HA 0.470 4.810 4.350 -0.017 0.000 0.277 12 T C 1.409 176.162 174.700 0.088 0.000 1.013 12 T CA 0.333 62.514 62.100 0.134 0.000 0.900 12 T CB 1.103 70.101 68.868 0.216 0.000 1.098 12 T HN 0.127 nan 8.240 nan 0.000 0.543 13 G N 2.125 110.969 108.800 0.073 0.000 2.253 13 G HA2 -0.381 3.569 3.960 -0.017 0.000 0.251 13 G HA3 -0.381 3.569 3.960 -0.017 0.000 0.251 13 G C 0.879 175.767 174.900 -0.019 0.000 0.998 13 G CA 0.428 45.539 45.100 0.019 0.000 0.621 13 G HN 0.562 nan 8.290 nan 0.000 0.524 14 N N 0.284 118.988 118.700 0.007 0.000 2.025 14 N HA -0.062 4.667 4.740 -0.017 0.000 0.194 14 N C 2.237 177.715 175.510 -0.053 0.000 1.044 14 N CA 2.081 55.115 53.050 -0.027 0.000 0.851 14 N CB -0.368 38.103 38.487 -0.026 0.000 1.036 14 N HN 0.389 nan 8.380 nan 0.000 0.422 15 T N 0.576 115.115 114.554 -0.025 0.000 2.759 15 T HA -0.197 4.142 4.350 -0.017 0.000 0.269 15 T C 1.641 176.245 174.700 -0.160 0.000 1.042 15 T CA 1.113 63.204 62.100 -0.015 0.000 1.140 15 T CB -0.303 68.594 68.868 0.050 0.000 0.864 15 T HN 0.354 nan 8.240 nan 0.000 0.455 16 E N 1.543 121.526 120.200 -0.361 0.000 2.160 16 E HA -0.235 4.104 4.350 -0.017 0.000 0.195 16 E C 2.072 178.362 176.600 -0.517 0.000 0.991 16 E CA 1.503 57.350 56.400 -0.922 0.000 0.810 16 E CB -0.083 29.236 29.700 -0.635 0.000 0.742 16 E HN 0.662 nan 8.360 nan 0.000 0.466 17 N N 0.529 119.074 118.700 -0.258 0.000 2.207 17 N HA -0.156 4.574 4.740 -0.017 0.000 0.182 17 N C 1.726 177.151 175.510 -0.143 0.000 1.020 17 N CA 1.257 54.205 53.050 -0.170 0.000 0.858 17 N CB -0.366 38.058 38.487 -0.105 0.000 0.991 17 N HN 0.137 nan 8.380 nan 0.000 0.427 18 I N 1.353 121.858 120.570 -0.108 0.000 2.163 18 I HA -0.156 4.004 4.170 -0.017 0.000 0.243 18 I C 2.493 178.528 176.117 -0.136 0.000 1.085 18 I CA 1.175 62.423 61.300 -0.088 0.000 1.347 18 I CB -1.838 36.160 38.000 -0.003 0.000 1.044 18 I HN 0.315 nan 8.210 nan 0.000 0.408 19 A N 1.098 123.876 122.820 -0.071 0.000 1.892 19 A HA -0.243 4.066 4.320 -0.017 0.000 0.218 19 A C 2.364 179.870 177.584 -0.130 0.000 1.188 19 A CA 1.890 53.882 52.037 -0.076 0.000 0.631 19 A CB -0.587 18.437 19.000 0.041 0.000 0.822 19 A HN 0.423 nan 8.150 nan 0.000 0.447 20 K N -0.982 119.327 120.400 -0.152 0.000 2.148 20 K HA -0.008 4.302 4.320 -0.017 0.000 0.204 20 K C 2.079 178.621 176.600 -0.096 0.000 1.050 20 K CA 1.406 57.623 56.287 -0.117 0.000 0.942 20 K CB -0.263 32.163 32.500 -0.123 0.000 0.724 20 K HN 0.545 nan 8.250 nan 0.000 0.446 21 M N 0.610 120.148 119.600 -0.103 0.000 2.099 21 M HA -0.124 4.345 4.480 -0.017 0.000 0.262 21 M C 2.233 178.484 176.300 -0.081 0.000 1.067 21 M CA 1.514 56.765 55.300 -0.081 0.000 1.124 21 M CB -0.443 32.109 32.600 -0.079 0.000 1.353 21 M HN 0.093 nan 8.290 nan 0.000 0.410 22 I N 0.326 120.825 120.570 -0.119 0.000 2.118 22 I HA -0.365 3.795 4.170 -0.017 0.000 0.241 22 I C 2.748 178.815 176.117 -0.083 0.000 1.070 22 I CA 1.802 63.031 61.300 -0.117 0.000 1.327 22 I CB -0.718 37.140 38.000 -0.236 0.000 1.034 22 I HN 0.482 nan 8.210 nan 0.000 0.405 23 Q N 1.534 121.284 119.800 -0.084 0.000 2.170 23 Q HA -0.277 4.053 4.340 -0.017 0.000 0.203 23 Q C 2.174 178.148 176.000 -0.044 0.000 0.976 23 Q CA 1.811 57.579 55.803 -0.059 0.000 0.858 23 Q CB -0.023 28.680 28.738 -0.059 0.000 0.907 23 Q HN 0.430 nan 8.270 nan 0.000 0.433 24 K N 0.251 120.624 120.400 -0.046 0.000 2.026 24 K HA -0.231 4.078 4.320 -0.017 0.000 0.208 24 K C 2.146 178.730 176.600 -0.026 0.000 1.048 24 K CA 1.648 57.915 56.287 -0.034 0.000 0.929 24 K CB -0.119 32.360 32.500 -0.035 0.000 0.713 24 K HN 0.218 nan 8.250 nan 0.000 0.439 25 Q N 0.365 120.148 119.800 -0.028 0.000 2.096 25 Q HA -0.137 4.192 4.340 -0.017 0.000 0.204 25 Q C 2.163 178.151 176.000 -0.019 0.000 0.982 25 Q CA 1.717 57.509 55.803 -0.019 0.000 0.850 25 Q CB -0.007 28.721 28.738 -0.017 0.000 0.901 25 Q HN 0.387 nan 8.270 nan 0.000 0.422 26 L N -1.013 120.195 121.223 -0.026 0.000 2.072 26 L HA 0.063 4.393 4.340 -0.017 0.000 0.205 26 L C 1.078 177.941 176.870 -0.010 0.000 1.079 26 L CA 0.637 55.464 54.840 -0.021 0.000 0.752 26 L CB -0.299 41.745 42.059 -0.025 0.000 0.906 26 L HN 0.444 nan 8.230 nan 0.000 0.436 27 G N -0.739 108.053 108.800 -0.012 0.000 2.570 27 G HA2 -0.154 3.796 3.960 -0.017 0.000 0.686 27 G HA3 -0.154 3.796 3.960 -0.017 0.000 0.686 27 G C 0.097 174.995 174.900 -0.003 0.000 1.257 27 G CA -0.205 44.891 45.100 -0.006 0.000 0.846 27 G HN -0.122 nan 8.290 nan 0.000 0.627 28 K N -0.241 120.159 120.400 -0.001 0.000 2.001 28 K HA -0.058 4.251 4.320 -0.017 0.000 0.208 28 K C 1.903 178.515 176.600 0.020 0.000 1.048 28 K CA 1.935 58.224 56.287 0.003 0.000 0.932 28 K CB -0.344 32.155 32.500 -0.002 0.000 0.715 28 K HN 0.482 nan 8.250 nan 0.000 0.437 29 D N 0.349 120.762 120.400 0.021 0.000 2.384 29 D HA -0.086 4.543 4.640 -0.017 0.000 0.222 29 D C 1.595 177.922 176.300 0.046 0.000 0.976 29 D CA 0.331 54.351 54.000 0.033 0.000 0.915 29 D CB 0.349 41.164 40.800 0.025 0.000 0.896 29 D HN 0.002 nan 8.370 nan 0.000 0.523 30 V N -0.420 119.518 119.914 0.040 0.000 2.374 30 V HA 0.286 4.396 4.120 -0.017 0.000 0.241 30 V C 0.959 177.096 176.094 0.071 0.000 1.034 30 V CA 1.001 63.330 62.300 0.048 0.000 1.037 30 V CB -0.083 31.756 31.823 0.027 0.000 0.682 30 V HN 0.230 nan 8.190 nan 0.000 0.463 31 A N -0.418 122.433 122.820 0.050 0.000 2.486 31 A HA 0.630 4.939 4.320 -0.017 0.000 0.300 31 A C -1.651 175.944 177.584 0.018 0.000 1.048 31 A CA -0.665 51.400 52.037 0.047 0.000 0.696 31 A CB 1.271 20.272 19.000 0.002 0.000 1.278 31 A HN 0.271 nan 8.150 nan 0.000 0.405 32 D N 1.265 121.675 120.400 0.017 0.000 2.256 32 D HA 0.423 5.053 4.640 -0.017 0.000 0.246 32 D C -0.511 175.640 176.300 -0.249 0.000 1.042 32 D CA -0.196 53.763 54.000 -0.068 0.000 0.841 32 D CB 2.444 43.288 40.800 0.074 0.000 1.223 32 D HN 0.419 nan 8.370 nan 0.000 0.470 33 V N 2.624 122.348 119.914 -0.317 0.000 2.617 33 V HA 0.415 4.525 4.120 -0.017 0.000 0.298 33 V C -0.982 174.770 176.094 -0.569 0.000 1.048 33 V CA -0.049 62.092 62.300 -0.264 0.000 0.964 33 V CB 1.491 33.295 31.823 -0.030 0.000 1.004 33 V HN 0.597 nan 8.190 nan 0.000 0.466 34 H N 3.152 122.083 119.070 -0.233 0.000 2.961 34 H HA 0.377 4.923 4.556 -0.016 0.000 0.371 34 H C -1.545 173.409 175.328 -0.624 0.000 1.190 34 H CA -0.696 55.139 56.048 -0.354 0.000 1.138 34 H CB 2.184 31.582 29.762 -0.606 0.000 1.816 34 H HN 0.743 nan 8.280 nan 0.000 0.551 35 D N 2.294 122.347 120.400 -0.578 0.000 2.396 35 D HA 0.025 4.654 4.640 -0.017 0.000 0.225 35 D C 1.096 177.008 176.300 -0.646 0.000 1.121 35 D CA -0.418 52.934 54.000 -1.079 0.000 0.853 35 D CB 0.752 41.221 40.800 -0.553 0.000 1.043 35 D HN 0.400 nan 8.370 nan 0.000 0.500 36 I N 4.569 124.682 120.570 -0.761 0.000 2.367 36 I HA -0.307 3.853 4.170 -0.017 0.000 0.256 36 I C 1.920 177.664 176.117 -0.623 0.000 1.132 36 I CA 1.712 62.526 61.300 -0.810 0.000 1.397 36 I CB -0.050 37.037 38.000 -1.522 0.000 1.074 36 I HN 0.488 nan 8.210 nan 0.000 0.435 37 A N -0.758 121.771 122.820 -0.484 0.000 1.969 37 A HA -0.141 4.168 4.320 -0.017 0.000 0.218 37 A C 1.945 179.425 177.584 -0.173 0.000 1.169 37 A CA 1.387 53.253 52.037 -0.285 0.000 0.635 37 A CB -0.341 18.520 19.000 -0.231 0.000 0.810 37 A HN 0.332 nan 8.150 nan 0.000 0.445 38 K N 0.405 120.700 120.400 -0.175 0.000 2.498 38 K HA 0.336 4.646 4.320 -0.017 0.000 0.207 38 K C -0.521 176.052 176.600 -0.045 0.000 1.033 38 K CA 0.035 56.271 56.287 -0.085 0.000 1.138 38 K CB 0.526 32.984 32.500 -0.070 0.000 0.860 38 K HN 0.313 nan 8.250 nan 0.000 0.490 39 S N -0.515 115.139 115.700 -0.076 0.000 2.621 39 S HA 0.614 5.074 4.470 -0.017 0.000 0.302 39 S C -0.307 174.347 174.600 0.089 0.000 1.093 39 S CA -0.898 57.294 58.200 -0.013 0.000 1.017 39 S CB 1.734 64.888 63.200 -0.077 0.000 1.077 39 S HN 0.283 nan 8.310 nan 0.000 0.517 40 S N 0.545 116.328 115.700 0.138 0.000 2.751 40 S HA 0.535 4.994 4.470 -0.017 0.000 0.310 40 S C 0.758 175.497 174.600 0.232 0.000 1.128 40 S CA -0.907 57.414 58.200 0.202 0.000 0.931 40 S CB 1.443 64.702 63.200 0.097 0.000 1.177 40 S HN 0.655 nan 8.310 nan 0.000 0.530 41 K N 0.516 121.013 120.400 0.161 0.000 1.991 41 K HA -0.146 4.163 4.320 -0.017 0.000 0.212 41 K C 1.739 178.371 176.600 0.052 0.000 1.049 41 K CA 1.924 58.273 56.287 0.103 0.000 0.932 41 K CB -0.359 32.135 32.500 -0.009 0.000 0.717 41 K HN 0.633 nan 8.250 nan 0.000 0.441 42 E N 1.338 121.557 120.200 0.033 0.000 2.086 42 E HA -0.244 4.095 4.350 -0.017 0.000 0.200 42 E C 1.776 178.401 176.600 0.042 0.000 1.012 42 E CA 1.515 57.926 56.400 0.019 0.000 0.812 42 E CB -0.618 29.093 29.700 0.017 0.000 0.743 42 E HN 0.459 nan 8.360 nan 0.000 0.453 43 D N 0.245 120.691 120.400 0.078 0.000 2.149 43 D HA -0.125 4.505 4.640 -0.017 0.000 0.198 43 D C 2.169 178.598 176.300 0.216 0.000 0.990 43 D CA 0.715 54.804 54.000 0.148 0.000 0.839 43 D CB -0.174 40.723 40.800 0.160 0.000 0.948 43 D HN 0.117 nan 8.370 nan 0.000 0.460 44 L N 0.866 122.063 121.223 -0.043 0.000 2.068 44 L HA -0.054 4.276 4.340 -0.017 0.000 0.204 44 L C 2.219 179.077 176.870 -0.020 0.000 1.076 44 L CA 1.134 55.795 54.840 -0.299 0.000 0.753 44 L CB -0.331 41.485 42.059 -0.405 0.000 0.910 44 L HN -0.066 nan 8.230 nan 0.000 0.439 45 E N -0.174 120.004 120.200 -0.036 0.000 2.267 45 E HA -0.256 4.084 4.350 -0.017 0.000 0.197 45 E C 2.203 178.807 176.600 0.006 0.000 0.998 45 E CA 0.877 57.244 56.400 -0.055 0.000 0.830 45 E CB -0.270 29.384 29.700 -0.077 0.000 0.751 45 E HN 0.529 nan 8.360 nan 0.000 0.491 46 A N 0.994 123.837 122.820 0.038 0.000 1.917 46 A HA -0.164 4.145 4.320 -0.017 0.000 0.219 46 A C 0.710 178.239 177.584 -0.091 0.000 1.182 46 A CA 1.244 53.247 52.037 -0.057 0.000 0.633 46 A CB -0.465 18.450 19.000 -0.141 0.000 0.819 46 A HN 0.167 nan 8.150 nan 0.000 0.448 47 Y N -1.074 119.294 120.300 0.113 0.000 2.374 47 Y HA 0.359 4.898 4.550 -0.019 0.000 0.322 47 Y C 1.075 177.036 175.900 0.102 0.000 1.275 47 Y CA -0.626 57.555 58.100 0.135 0.000 1.307 47 Y CB 0.666 39.263 38.460 0.229 0.000 1.282 47 Y HN 0.108 nan 8.280 nan 0.000 0.509 48 D N 0.259 120.820 120.400 0.268 0.000 2.379 48 D HA 0.168 4.797 4.640 -0.017 0.000 0.218 48 D C -0.092 176.318 176.300 0.184 0.000 1.006 48 D CA 0.881 54.985 54.000 0.173 0.000 0.893 48 D CB 0.454 41.323 40.800 0.115 0.000 1.019 48 D HN 0.339 nan 8.370 nan 0.000 0.503 49 I N 2.083 122.780 120.570 0.213 0.000 2.330 49 I HA 0.275 4.435 4.170 -0.017 0.000 0.289 49 I C -0.473 175.767 176.117 0.206 0.000 1.001 49 I CA -0.408 60.994 61.300 0.170 0.000 1.193 49 I CB 1.668 39.742 38.000 0.122 0.000 1.345 49 I HN -0.323 nan 8.210 nan 0.000 0.461 50 L N 7.001 128.352 121.223 0.214 0.000 2.346 50 L HA 0.603 4.932 4.340 -0.017 0.000 0.276 50 L C -0.685 176.347 176.870 0.269 0.000 1.006 50 L CA -0.721 54.275 54.840 0.259 0.000 0.817 50 L CB 2.294 44.530 42.059 0.296 0.000 1.272 50 L HN 0.442 nan 8.230 nan 0.000 0.421 51 L N 4.777 126.203 121.223 0.339 0.000 2.325 51 L HA 0.561 4.890 4.340 -0.017 0.000 0.281 51 L C -0.862 176.376 176.870 0.614 0.000 1.004 51 L CA -0.483 54.634 54.840 0.461 0.000 0.823 51 L CB 1.815 44.103 42.059 0.381 0.000 1.236 51 L HN 0.440 nan 8.230 nan 0.000 0.415 52 L N 3.178 124.692 121.223 0.486 0.000 2.325 52 L HA 0.618 4.947 4.340 -0.017 0.000 0.281 52 L C 0.363 176.992 176.870 -0.400 0.000 1.004 52 L CA -0.519 54.455 54.840 0.223 0.000 0.823 52 L CB 1.810 43.885 42.059 0.027 0.000 1.236 52 L HN 0.636 nan 8.230 nan 0.000 0.415 53 G N 4.137 112.518 108.800 -0.699 0.000 2.370 53 G HA2 0.676 4.625 3.960 -0.017 0.000 0.317 53 G HA3 0.676 4.625 3.960 -0.017 0.000 0.317 53 G C -1.139 173.457 174.900 -0.506 0.000 1.162 53 G CA -0.324 43.833 45.100 -1.572 0.000 0.922 53 G HN 0.562 nan 8.290 nan 0.000 0.454 54 I N 4.490 124.713 120.570 -0.578 0.000 2.548 54 I HA 0.454 4.614 4.170 -0.017 0.000 0.287 54 I C -2.562 173.388 176.117 -0.277 0.000 1.103 54 I CA -2.828 58.251 61.300 -0.368 0.000 1.049 54 I CB 3.628 41.234 38.000 -0.657 0.000 1.232 54 I HN 0.294 nan 8.210 nan 0.000 0.429 55 P HA 0.283 nan 4.420 nan 0.000 0.290 55 P C -0.984 176.196 177.300 -0.200 0.000 1.275 55 P CA -0.298 62.681 63.100 -0.202 0.000 0.841 55 P CB 1.565 33.208 31.700 -0.094 0.000 1.042 56 T N 2.646 116.974 114.554 -0.377 0.000 2.806 56 T HA 0.309 4.648 4.350 -0.017 0.000 0.290 56 T C -0.657 173.696 174.700 -0.579 0.000 0.966 56 T CA 0.207 62.103 62.100 -0.340 0.000 1.060 56 T CB 0.211 68.888 68.868 -0.317 0.000 0.927 56 T HN 0.370 nan 8.240 nan 0.000 0.485 57 W N 1.233 122.284 121.300 -0.414 0.000 2.864 57 W HA 0.457 5.107 4.660 -0.016 0.000 0.343 57 W C -0.741 175.376 176.519 -0.669 0.000 1.109 57 W CA -1.260 55.636 57.345 -0.747 0.000 1.192 57 W CB 0.787 29.637 29.460 -1.015 0.000 1.426 57 W HN 0.725 nan 8.180 nan 0.000 0.529 58 Y N 2.272 122.390 120.300 -0.304 0.000 2.993 58 Y HA -0.299 4.240 4.550 -0.018 0.000 0.206 58 Y C -0.391 175.099 175.900 -0.683 0.000 1.256 58 Y CA 0.333 58.002 58.100 -0.719 0.000 0.808 58 Y CB -2.967 35.319 38.460 -0.290 0.000 1.211 58 Y HN 0.432 nan 8.280 nan 0.000 0.417 59 Y N -1.945 118.190 120.300 -0.275 0.000 3.165 59 Y HA -0.011 4.528 4.550 -0.018 0.000 0.187 59 Y C 1.326 176.886 175.900 -0.567 0.000 1.678 59 Y CA 0.893 58.534 58.100 -0.765 0.000 1.249 59 Y CB -1.581 36.558 38.460 -0.535 0.000 1.499 59 Y HN 1.319 nan 8.280 nan 0.000 0.461 60 G N -1.813 106.850 108.800 -0.227 0.000 2.225 60 G HA2 -0.297 3.653 3.960 -0.017 0.000 0.254 60 G HA3 -0.297 3.653 3.960 -0.017 0.000 0.254 60 G C 0.336 175.250 174.900 0.023 0.000 0.988 60 G CA 0.249 45.352 45.100 0.004 0.000 0.625 60 G HN 0.421 nan 8.290 nan 0.000 0.527 61 E N 0.640 120.865 120.200 0.041 0.000 2.410 61 E HA 0.616 4.956 4.350 -0.017 0.000 0.255 61 E C 0.788 177.455 176.600 0.111 0.000 1.194 61 E CA 0.433 56.905 56.400 0.119 0.000 0.955 61 E CB 0.436 30.268 29.700 0.220 0.000 0.988 61 E HN 1.016 nan 8.360 nan 0.000 0.461 62 A N 1.342 124.258 122.820 0.159 0.000 2.312 62 A HA 0.190 4.500 4.320 -0.017 0.000 0.328 62 A C 0.126 177.790 177.584 0.133 0.000 1.158 62 A CA -0.624 51.499 52.037 0.144 0.000 0.821 62 A CB 0.771 19.909 19.000 0.231 0.000 1.170 62 A HN 0.459 nan 8.150 nan 0.000 0.490 63 Q N 0.878 120.779 119.800 0.168 0.000 2.368 63 Q HA -0.092 4.238 4.340 -0.017 0.000 0.331 63 Q C 1.450 177.470 176.000 0.033 0.000 1.086 63 Q CA 0.818 56.707 55.803 0.143 0.000 1.031 63 Q CB 0.299 29.186 28.738 0.249 0.000 1.125 63 Q HN 0.994 nan 8.270 nan 0.000 0.389 64 C N 2.942 122.217 119.300 -0.041 0.000 2.411 64 C HA -0.125 4.324 4.460 -0.017 0.000 0.279 64 C C 1.601 176.534 174.990 -0.095 0.000 1.288 64 C CA 0.738 59.724 59.018 -0.054 0.000 1.764 64 C CB -0.470 27.241 27.740 -0.050 0.000 1.974 64 C HN 0.792 nan 8.230 nan 0.000 0.498 65 D N 0.051 120.380 120.400 -0.119 0.000 2.123 65 D HA -0.133 4.497 4.640 -0.017 0.000 0.196 65 D C 1.852 178.009 176.300 -0.237 0.000 0.992 65 D CA 1.535 55.422 54.000 -0.188 0.000 0.833 65 D CB -0.464 40.182 40.800 -0.257 0.000 0.954 65 D HN 0.798 nan 8.370 nan 0.000 0.455 66 W N 1.391 122.532 121.300 -0.266 0.000 2.379 66 W HA -0.106 4.543 4.660 -0.017 0.000 0.307 66 W C 2.348 178.309 176.519 -0.931 0.000 1.200 66 W CA 0.584 57.650 57.345 -0.466 0.000 1.297 66 W CB -0.140 29.076 29.460 -0.406 0.000 1.140 66 W HN -0.046 nan 8.180 nan 0.000 0.507 67 D N 0.402 120.501 120.400 -0.502 0.000 2.133 67 D HA -0.214 4.416 4.640 -0.017 0.000 0.195 67 D C 1.251 177.390 176.300 -0.269 0.000 0.997 67 D CA 1.656 55.342 54.000 -0.524 0.000 0.840 67 D CB -0.234 40.493 40.800 -0.121 0.000 0.947 67 D HN 0.157 nan 8.370 nan 0.000 0.452 68 D N -0.893 119.423 120.400 -0.141 0.000 2.317 68 D HA -0.100 4.529 4.640 -0.017 0.000 0.211 68 D C 1.564 177.873 176.300 0.014 0.000 0.966 68 D CA 0.185 54.159 54.000 -0.044 0.000 0.876 68 D CB -0.222 40.552 40.800 -0.043 0.000 0.927 68 D HN 0.317 nan 8.370 nan 0.000 0.519 69 F N 0.310 120.171 119.950 -0.149 0.000 2.698 69 F HA 0.026 4.549 4.527 -0.006 0.000 0.295 69 F C 1.630 177.532 175.800 0.170 0.000 1.124 69 F CA 0.018 57.988 58.000 -0.050 0.000 1.426 69 F CB 0.060 38.955 39.000 -0.174 0.000 1.120 69 F HN -0.288 nan 8.300 nan 0.000 0.583 70 F N 1.654 121.797 119.950 0.321 0.000 2.111 70 F HA -0.197 4.318 4.527 -0.020 0.000 0.300 70 F C -0.416 175.420 175.800 0.060 0.000 1.088 70 F CA 1.345 59.487 58.000 0.237 0.000 1.243 70 F CB -2.587 36.518 39.000 0.176 0.000 0.996 70 F HN 0.062 nan 8.300 nan 0.000 0.483 71 P HA -0.124 nan 4.420 nan 0.000 0.215 71 P C 1.784 179.039 177.300 -0.074 0.000 1.157 71 P CA 2.475 65.592 63.100 0.029 0.000 0.868 71 P CB -0.239 31.450 31.700 -0.019 0.000 0.788 72 T N -0.050 114.325 114.554 -0.298 0.000 2.788 72 T HA -0.119 4.221 4.350 -0.017 0.000 0.268 72 T C 1.703 176.271 174.700 -0.219 0.000 1.044 72 T CA 0.772 62.598 62.100 -0.458 0.000 1.139 72 T CB -0.837 67.341 68.868 -1.150 0.000 0.867 72 T HN 0.028 nan 8.240 nan 0.000 0.454 73 L N 1.174 122.391 121.223 -0.010 0.000 2.046 73 L HA -0.108 4.222 4.340 -0.017 0.000 0.208 73 L C 2.045 179.116 176.870 0.336 0.000 1.077 73 L CA 1.861 56.954 54.840 0.422 0.000 0.747 73 L CB -0.503 41.961 42.059 0.675 0.000 0.896 73 L HN 0.401 nan 8.230 nan 0.000 0.432 74 E N -0.497 119.814 120.200 0.186 0.000 2.526 74 E HA -0.148 4.192 4.350 -0.017 0.000 0.198 74 E C 1.229 177.887 176.600 0.095 0.000 1.091 74 E CA 0.223 56.705 56.400 0.137 0.000 0.880 74 E CB 0.140 29.879 29.700 0.065 0.000 0.873 74 E HN 0.610 nan 8.360 nan 0.000 0.527 75 E N 0.193 120.430 120.200 0.060 0.000 2.460 75 E HA 0.118 4.458 4.350 -0.017 0.000 0.200 75 E C 0.295 176.877 176.600 -0.030 0.000 1.011 75 E CA -0.057 56.343 56.400 0.001 0.000 0.912 75 E CB 0.648 30.323 29.700 -0.041 0.000 0.953 75 E HN 0.217 nan 8.360 nan 0.000 0.494 76 I N 2.335 122.883 120.570 -0.037 0.000 2.371 76 I HA 0.063 4.222 4.170 -0.017 0.000 0.290 76 I C 0.020 175.921 176.117 -0.360 0.000 1.028 76 I CA -0.539 60.589 61.300 -0.287 0.000 1.345 76 I CB 0.671 38.344 38.000 -0.544 0.000 1.407 76 I HN -0.139 nan 8.210 nan 0.000 0.501 77 D N 5.601 125.812 120.400 -0.315 0.000 2.317 77 D HA 0.163 4.793 4.640 -0.017 0.000 0.252 77 D C 0.133 176.245 176.300 -0.314 0.000 1.174 77 D CA 0.090 53.990 54.000 -0.165 0.000 0.866 77 D CB 0.636 41.382 40.800 -0.090 0.000 1.127 77 D HN 0.263 nan 8.370 nan 0.000 0.467 78 F N 1.513 121.476 119.950 0.021 0.000 2.727 78 F HA 0.223 4.739 4.527 -0.019 0.000 0.302 78 F C 0.889 176.704 175.800 0.025 0.000 1.097 78 F CA -0.544 57.473 58.000 0.028 0.000 1.330 78 F CB -0.342 38.675 39.000 0.028 0.000 1.084 78 F HN 0.189 nan 8.300 nan 0.000 0.578 79 N N 0.366 119.142 118.700 0.127 0.000 2.447 79 N HA 0.322 5.052 4.740 -0.017 0.000 0.263 79 N C 1.101 176.646 175.510 0.058 0.000 1.226 79 N CA 1.345 54.445 53.050 0.083 0.000 0.906 79 N CB 0.391 38.909 38.487 0.052 0.000 1.060 79 N HN 0.367 nan 8.380 nan 0.000 0.468 80 G N 1.113 109.950 108.800 0.061 0.000 2.175 80 G HA2 -0.260 3.690 3.960 -0.017 0.000 0.244 80 G HA3 -0.260 3.690 3.960 -0.017 0.000 0.244 80 G C -0.156 174.783 174.900 0.065 0.000 0.982 80 G CA -0.158 44.971 45.100 0.048 0.000 0.641 80 G HN 0.499 nan 8.290 nan 0.000 0.527 81 K N -0.232 120.228 120.400 0.100 0.000 2.208 81 K HA 0.741 5.051 4.320 -0.017 0.000 0.247 81 K C -0.429 176.246 176.600 0.124 0.000 0.953 81 K CA -0.829 55.535 56.287 0.129 0.000 0.837 81 K CB 2.124 34.739 32.500 0.192 0.000 1.131 81 K HN 0.095 nan 8.250 nan 0.000 0.431 82 L N 2.723 124.013 121.223 0.112 0.000 2.305 82 L HA 0.421 4.750 4.340 -0.017 0.000 0.284 82 L C -0.660 176.276 176.870 0.110 0.000 1.013 82 L CA -0.946 53.943 54.840 0.081 0.000 0.819 82 L CB 1.566 43.649 42.059 0.040 0.000 1.227 82 L HN 0.288 nan 8.230 nan 0.000 0.417 83 V N 1.852 121.828 119.914 0.103 0.000 3.019 83 V HA 0.896 5.005 4.120 -0.017 0.000 0.317 83 V C -0.046 176.126 176.094 0.130 0.000 1.094 83 V CA -0.663 61.713 62.300 0.126 0.000 1.000 83 V CB 1.861 33.740 31.823 0.094 0.000 1.060 83 V HN 0.832 nan 8.190 nan 0.000 0.443 84 A N 2.288 125.228 122.820 0.200 0.000 2.527 84 A HA 0.990 5.299 4.320 -0.017 0.000 0.293 84 A C -1.508 176.312 177.584 0.393 0.000 1.117 84 A CA -0.643 51.579 52.037 0.307 0.000 0.723 84 A CB 1.732 20.904 19.000 0.287 0.000 1.313 84 A HN 0.737 nan 8.150 nan 0.000 0.411 85 L N 0.828 122.331 121.223 0.465 0.000 2.422 85 L HA 0.780 5.109 4.340 -0.017 0.000 0.264 85 L C -1.117 175.856 176.870 0.173 0.000 0.984 85 L CA -0.535 54.453 54.840 0.245 0.000 0.819 85 L CB 2.008 44.079 42.059 0.021 0.000 1.330 85 L HN 0.854 nan 8.230 nan 0.000 0.410 86 F N -0.036 119.787 119.950 -0.211 0.000 2.643 86 F HA 1.032 5.549 4.527 -0.017 0.000 0.314 86 F C -0.097 175.504 175.800 -0.331 0.000 1.096 86 F CA -1.013 56.715 58.000 -0.454 0.000 0.953 86 F CB 1.829 40.455 39.000 -0.624 0.000 1.345 86 F HN 0.544 nan 8.300 nan 0.000 0.468 87 G N -0.715 107.853 108.800 -0.386 0.000 2.430 87 G HA2 0.507 4.456 3.960 -0.017 0.000 0.300 87 G HA3 0.507 4.456 3.960 -0.017 0.000 0.300 87 G C -2.340 172.357 174.900 -0.337 0.000 1.330 87 G CA -0.755 44.098 45.100 -0.411 0.000 0.813 87 G HN 0.972 nan 8.290 nan 0.000 0.487 88 C N -0.994 118.112 119.300 -0.323 0.000 2.667 88 C HA 1.087 5.537 4.460 -0.017 0.000 0.323 88 C C 0.750 175.495 174.990 -0.408 0.000 1.214 88 C CA 0.364 59.204 59.018 -0.296 0.000 1.721 88 C CB 1.208 28.832 27.740 -0.193 0.000 2.275 88 C HN 1.453 nan 8.230 nan 0.000 0.491 89 G N 0.230 108.825 108.800 -0.342 0.000 2.645 89 G HA2 0.590 4.540 3.960 -0.017 0.000 0.292 89 G HA3 0.590 4.540 3.960 -0.017 0.000 0.292 89 G C -2.461 172.486 174.900 0.078 0.000 1.415 89 G CA -0.065 44.835 45.100 -0.333 0.000 0.785 89 G HN 0.581 nan 8.290 nan 0.000 0.483 90 D N -0.143 120.400 120.400 0.239 0.000 2.473 90 D HA 0.204 4.834 4.640 -0.017 0.000 0.253 90 D C 1.101 177.638 176.300 0.394 0.000 1.233 90 D CA -0.515 53.657 54.000 0.288 0.000 0.908 90 D CB 1.716 42.663 40.800 0.245 0.000 1.170 90 D HN 0.497 nan 8.370 nan 0.000 0.558 91 Q N 1.680 121.558 119.800 0.130 0.000 2.451 91 Q HA 0.061 4.390 4.340 -0.017 0.000 0.206 91 Q C 0.254 176.222 176.000 -0.054 0.000 0.947 91 Q CA 0.862 56.526 55.803 -0.233 0.000 0.937 91 Q CB 0.417 28.571 28.738 -0.973 0.000 1.025 91 Q HN 0.419 nan 8.270 nan 0.000 0.511 92 E N 0.559 120.773 120.200 0.022 0.000 2.372 92 E HA 0.007 4.346 4.350 -0.017 0.000 0.201 92 E C 0.435 177.034 176.600 -0.003 0.000 0.938 92 E CA 0.621 57.046 56.400 0.041 0.000 0.944 92 E CB 0.570 30.309 29.700 0.065 0.000 0.937 92 E HN 0.322 nan 8.360 nan 0.000 0.495 93 D N -1.057 119.319 120.400 -0.040 0.000 2.392 93 D HA 0.040 4.670 4.640 -0.017 0.000 0.206 93 D C -0.352 175.599 176.300 -0.582 0.000 1.046 93 D CA 0.502 54.325 54.000 -0.295 0.000 0.865 93 D CB 0.534 41.122 40.800 -0.353 0.000 0.969 93 D HN 0.119 nan 8.370 nan 0.000 0.509 94 Y N -0.655 119.743 120.300 0.163 0.000 2.685 94 Y HA 0.475 5.015 4.550 -0.016 0.000 0.257 94 Y C 1.306 177.333 175.900 0.211 0.000 1.053 94 Y CA -0.659 57.605 58.100 0.274 0.000 1.106 94 Y CB 0.260 38.880 38.460 0.267 0.000 1.193 94 Y HN -0.108 nan 8.280 nan 0.000 0.602 95 A N 0.573 123.498 122.820 0.174 0.000 2.024 95 A HA -0.181 4.129 4.320 -0.017 0.000 0.220 95 A C 1.978 179.639 177.584 0.128 0.000 1.164 95 A CA 1.986 54.120 52.037 0.162 0.000 0.643 95 A CB -0.164 18.888 19.000 0.087 0.000 0.806 95 A HN 0.513 nan 8.150 nan 0.000 0.451 96 E N -1.344 118.780 120.200 -0.126 0.000 2.445 96 E HA -0.010 4.330 4.350 -0.017 0.000 0.189 96 E C -0.461 175.759 176.600 -0.634 0.000 1.069 96 E CA 0.216 56.387 56.400 -0.382 0.000 0.871 96 E CB -0.304 29.094 29.700 -0.504 0.000 0.991 96 E HN 0.778 nan 8.360 nan 0.000 0.481 97 Y N -0.893 119.549 120.300 0.236 0.000 2.888 97 Y HA 0.240 4.780 4.550 -0.016 0.000 0.260 97 Y C -0.122 175.825 175.900 0.078 0.000 1.113 97 Y CA -1.457 56.733 58.100 0.150 0.000 1.237 97 Y CB -0.409 38.144 38.460 0.154 0.000 1.307 97 Y HN -0.090 nan 8.280 nan 0.000 0.580 98 F N 2.377 122.348 119.950 0.034 0.000 2.440 98 F HA 0.085 4.603 4.527 -0.016 0.000 0.379 98 F C 0.804 176.440 175.800 -0.273 0.000 1.061 98 F CA 0.409 58.336 58.000 -0.121 0.000 1.026 98 F CB -0.343 38.557 39.000 -0.167 0.000 0.967 98 F HN 0.439 nan 8.300 nan 0.000 0.547 99 C N 4.543 123.391 119.300 -0.754 0.000 4.454 99 C HA -0.235 4.214 4.460 -0.017 0.000 0.298 99 C C 1.657 176.405 174.990 -0.402 0.000 1.384 99 C CA 0.434 59.004 59.018 -0.747 0.000 2.002 99 C CB -2.685 24.332 27.740 -1.205 0.000 1.249 99 C HN 0.840 nan 8.230 nan 0.000 0.783 100 D N 1.034 121.307 120.400 -0.211 0.000 2.144 100 D HA -0.022 4.608 4.640 -0.017 0.000 0.199 100 D C 2.070 178.295 176.300 -0.125 0.000 0.984 100 D CA 1.599 55.540 54.000 -0.098 0.000 0.834 100 D CB -0.262 40.551 40.800 0.023 0.000 0.955 100 D HN 0.767 nan 8.370 nan 0.000 0.465 101 A N 0.638 123.367 122.820 -0.153 0.000 1.958 101 A HA -0.203 4.107 4.320 -0.017 0.000 0.221 101 A C 2.298 179.760 177.584 -0.202 0.000 1.178 101 A CA 1.125 53.079 52.037 -0.138 0.000 0.642 101 A CB -0.861 18.051 19.000 -0.146 0.000 0.816 101 A HN 0.272 nan 8.150 nan 0.000 0.453 102 L N -1.019 120.048 121.223 -0.260 0.000 2.083 102 L HA -0.149 4.181 4.340 -0.017 0.000 0.209 102 L C 2.790 179.540 176.870 -0.200 0.000 1.083 102 L CA 1.087 55.769 54.840 -0.263 0.000 0.752 102 L CB -0.710 41.184 42.059 -0.274 0.000 0.899 102 L HN 0.508 nan 8.230 nan 0.000 0.433 103 G N -0.382 108.322 108.800 -0.160 0.000 2.394 103 G HA2 -0.230 3.719 3.960 -0.017 0.000 0.215 103 G HA3 -0.230 3.719 3.960 -0.017 0.000 0.215 103 G C 1.695 176.505 174.900 -0.149 0.000 1.165 103 G CA 1.113 46.137 45.100 -0.126 0.000 0.784 103 G HN 0.437 nan 8.290 nan 0.000 0.535 104 T N -0.293 114.169 114.554 -0.153 0.000 2.746 104 T HA -0.030 4.309 4.350 -0.017 0.000 0.267 104 T C 2.357 176.849 174.700 -0.347 0.000 1.039 104 T CA 1.076 63.058 62.100 -0.197 0.000 1.142 104 T CB -0.203 68.594 68.868 -0.119 0.000 0.866 104 T HN 0.197 nan 8.240 nan 0.000 0.444 105 I N 1.208 121.564 120.570 -0.357 0.000 2.830 105 I HA -0.016 4.143 4.170 -0.017 0.000 0.263 105 I C 2.812 178.714 176.117 -0.359 0.000 1.230 105 I CA 0.655 61.683 61.300 -0.454 0.000 1.480 105 I CB -0.177 37.548 38.000 -0.458 0.000 1.095 105 I HN 0.230 nan 8.210 nan 0.000 0.455 106 R N 0.621 120.963 120.500 -0.264 0.000 2.062 106 R HA -0.160 4.169 4.340 -0.017 0.000 0.229 106 R C 1.621 177.804 176.300 -0.193 0.000 1.128 106 R CA 1.955 57.935 56.100 -0.199 0.000 0.960 106 R CB -0.390 29.830 30.300 -0.135 0.000 0.855 106 R HN 0.273 nan 8.270 nan 0.000 0.432 107 D N 0.940 121.230 120.400 -0.184 0.000 2.144 107 D HA -0.166 4.463 4.640 -0.017 0.000 0.199 107 D C 1.599 177.791 176.300 -0.180 0.000 0.984 107 D CA 1.045 54.953 54.000 -0.153 0.000 0.834 107 D CB -0.150 40.570 40.800 -0.133 0.000 0.955 107 D HN 0.338 nan 8.370 nan 0.000 0.465 108 I N 0.248 120.659 120.570 -0.265 0.000 3.764 108 I HA 0.085 4.244 4.170 -0.017 0.000 0.312 108 I C 0.937 176.890 176.117 -0.274 0.000 1.340 108 I CA 0.328 61.461 61.300 -0.279 0.000 1.195 108 I CB 0.014 37.730 38.000 -0.473 0.000 1.068 108 I HN -0.072 nan 8.210 nan 0.000 0.421 109 I N -1.485 118.915 120.570 -0.283 0.000 5.422 109 I HA -0.097 4.063 4.170 -0.017 0.000 0.352 109 I C 1.684 177.647 176.117 -0.256 0.000 1.144 109 I CA 0.183 61.216 61.300 -0.446 0.000 1.603 109 I CB 0.403 37.970 38.000 -0.722 0.000 1.902 109 I HN 0.022 nan 8.210 nan 0.000 0.651 110 E N 2.448 122.549 120.200 -0.165 0.000 2.031 110 E HA -0.166 4.173 4.350 -0.017 0.000 0.193 110 E C -1.028 175.556 176.600 -0.026 0.000 0.994 110 E CA 2.108 58.461 56.400 -0.078 0.000 0.800 110 E CB -0.554 29.108 29.700 -0.063 0.000 0.752 110 E HN 0.303 nan 8.360 nan 0.000 0.447 111 P HA -0.112 nan 4.420 nan 0.000 0.220 111 P C 0.473 177.796 177.300 0.038 0.000 1.148 111 P CA 1.016 64.118 63.100 0.004 0.000 0.803 111 P CB 0.136 31.832 31.700 -0.006 0.000 0.782 112 R N -0.978 119.561 120.500 0.064 0.000 2.346 112 R HA 0.165 4.494 4.340 -0.017 0.000 0.199 112 R C 1.378 177.794 176.300 0.193 0.000 1.015 112 R CA 0.800 56.999 56.100 0.166 0.000 1.058 112 R CB -1.535 28.970 30.300 0.342 0.000 0.921 112 R HN 0.243 nan 8.270 nan 0.000 0.475 113 G N -0.212 108.658 108.800 0.117 0.000 2.136 113 G HA2 -0.294 3.656 3.960 -0.017 0.000 0.242 113 G HA3 -0.294 3.656 3.960 -0.017 0.000 0.242 113 G C 0.209 175.191 174.900 0.136 0.000 0.989 113 G CA 0.153 45.319 45.100 0.110 0.000 0.682 113 G HN 0.556 nan 8.290 nan 0.000 0.522 114 A N 0.579 123.476 122.820 0.128 0.000 2.409 114 A HA 0.632 4.942 4.320 -0.017 0.000 0.267 114 A C 0.805 178.423 177.584 0.056 0.000 1.127 114 A CA 0.925 53.027 52.037 0.108 0.000 0.795 114 A CB 0.290 19.261 19.000 -0.048 0.000 1.061 114 A HN 0.838 nan 8.150 nan 0.000 0.502 115 T N 4.764 119.358 114.554 0.068 0.000 2.997 115 T HA 0.338 4.678 4.350 -0.017 0.000 0.311 115 T C 0.298 175.021 174.700 0.039 0.000 1.079 115 T CA 0.208 62.333 62.100 0.042 0.000 0.982 115 T CB -0.757 68.130 68.868 0.033 0.000 1.032 115 T HN 0.456 nan 8.240 nan 0.000 0.581 116 I N 2.747 123.343 120.570 0.044 0.000 2.634 116 I HA 0.309 4.469 4.170 -0.017 0.000 0.284 116 I C 0.287 176.431 176.117 0.045 0.000 1.124 116 I CA -0.260 61.082 61.300 0.070 0.000 1.417 116 I CB 0.774 38.840 38.000 0.110 0.000 1.396 116 I HN 0.228 nan 8.210 nan 0.000 0.571 117 V N 3.752 123.702 119.914 0.061 0.000 3.102 117 V HA 0.725 4.835 4.120 -0.017 0.000 0.312 117 V C 0.418 176.580 176.094 0.112 0.000 1.135 117 V CA 0.153 62.451 62.300 -0.003 0.000 1.022 117 V CB 1.916 33.710 31.823 -0.047 0.000 1.056 117 V HN 0.979 nan 8.190 nan 0.000 0.436 118 G N 1.852 110.699 108.800 0.079 0.000 2.165 118 G HA2 -0.153 3.796 3.960 -0.017 0.000 0.226 118 G HA3 -0.153 3.796 3.960 -0.017 0.000 0.226 118 G C -0.160 175.165 174.900 0.708 0.000 1.035 118 G CA -0.067 45.224 45.100 0.319 0.000 0.744 118 G HN 0.841 nan 8.290 nan 0.000 0.501 119 H N -1.016 118.290 119.070 0.394 0.000 2.871 119 H HA 0.425 4.970 4.556 -0.018 0.000 0.355 119 H C 0.239 175.968 175.328 0.668 0.000 1.092 119 H CA -0.363 55.943 56.048 0.431 0.000 1.420 119 H CB 0.639 30.546 29.762 0.241 0.000 1.400 119 H HN 0.438 nan 8.280 nan 0.000 0.604 120 W N 3.200 124.821 121.300 0.536 0.000 2.785 120 W HA 0.269 4.919 4.660 -0.017 0.000 0.333 120 W C -2.865 173.832 176.519 0.297 0.000 1.062 120 W CA -2.270 55.347 57.345 0.454 0.000 1.233 120 W CB 2.365 32.046 29.460 0.369 0.000 1.413 120 W HN 0.413 nan 8.180 nan 0.000 0.489 121 P HA 0.005 nan 4.420 nan 0.000 0.271 121 P C 0.754 177.882 177.300 -0.286 0.000 1.216 121 P CA 0.804 63.512 63.100 -0.653 0.000 0.771 121 P CB 0.784 32.104 31.700 -0.634 0.000 0.864 122 T N -0.500 113.863 114.554 -0.318 0.000 3.252 122 T HA 0.251 4.591 4.350 -0.017 0.000 0.250 122 T C 0.734 175.534 174.700 0.167 0.000 1.123 122 T CA -0.346 61.654 62.100 -0.167 0.000 1.006 122 T CB -0.532 68.100 68.868 -0.395 0.000 0.992 122 T HN 0.375 nan 8.240 nan 0.000 0.547 123 A N 0.265 123.124 122.820 0.064 0.000 2.450 123 A HA 0.605 4.915 4.320 -0.017 0.000 0.255 123 A C 1.604 179.303 177.584 0.190 0.000 1.096 123 A CA 0.102 52.182 52.037 0.072 0.000 0.778 123 A CB -0.739 18.234 19.000 -0.046 0.000 1.031 123 A HN 1.304 nan 8.150 nan 0.000 0.494 124 G N 0.904 109.786 108.800 0.136 0.000 2.232 124 G HA2 -0.219 3.731 3.960 -0.017 0.000 0.226 124 G HA3 -0.219 3.731 3.960 -0.017 0.000 0.226 124 G C 0.063 174.968 174.900 0.009 0.000 0.996 124 G CA 0.362 45.492 45.100 0.049 0.000 0.626 124 G HN 0.738 nan 8.290 nan 0.000 0.509 125 Y N 1.247 121.631 120.300 0.140 0.000 2.458 125 Y HA 0.689 5.229 4.550 -0.017 0.000 0.322 125 Y C 1.326 177.208 175.900 -0.031 0.000 1.259 125 Y CA -0.074 58.056 58.100 0.050 0.000 1.302 125 Y CB 0.886 39.556 38.460 0.350 0.000 1.314 125 Y HN 0.402 nan 8.280 nan 0.000 0.509 126 H N -0.166 118.948 119.070 0.072 0.000 2.947 126 H HA 0.226 4.771 4.556 -0.017 0.000 0.222 126 H C -1.191 174.056 175.328 -0.134 0.000 1.414 126 H CA -0.659 55.322 56.048 -0.111 0.000 1.224 126 H CB -1.113 28.593 29.762 -0.093 0.000 2.100 126 H HN 0.486 nan 8.280 nan 0.000 0.524 127 F N 0.093 119.963 119.950 -0.134 0.000 2.399 127 F HA 0.419 4.936 4.527 -0.016 0.000 0.313 127 F C 1.211 177.011 175.800 -0.000 0.000 1.202 127 F CA -0.812 57.125 58.000 -0.104 0.000 1.192 127 F CB 0.939 39.911 39.000 -0.046 0.000 1.256 127 F HN -0.138 nan 8.300 nan 0.000 0.558 128 E N 0.436 120.753 120.200 0.195 0.000 2.307 128 E HA 0.354 4.694 4.350 -0.017 0.000 0.195 128 E C 0.060 176.759 176.600 0.164 0.000 0.975 128 E CA 0.692 57.134 56.400 0.070 0.000 0.878 128 E CB 0.605 30.319 29.700 0.023 0.000 0.845 128 E HN 0.701 nan 8.360 nan 0.000 0.488 129 A N 0.029 123.080 122.820 0.384 0.000 2.608 129 A HA 0.590 4.900 4.320 -0.017 0.000 0.292 129 A C -1.088 176.708 177.584 0.353 0.000 1.066 129 A CA -0.257 51.987 52.037 0.345 0.000 0.676 129 A CB 1.904 20.973 19.000 0.115 0.000 1.277 129 A HN -0.065 nan 8.150 nan 0.000 0.413 130 S N -0.033 115.805 115.700 0.230 0.000 2.543 130 S HA 0.540 4.999 4.470 -0.017 0.000 0.273 130 S C -0.623 174.012 174.600 0.058 0.000 1.152 130 S CA -0.389 57.843 58.200 0.054 0.000 0.910 130 S CB 1.566 64.653 63.200 -0.189 0.000 1.105 130 S HN 0.619 nan 8.310 nan 0.000 0.465 131 K N 2.628 123.043 120.400 0.025 0.000 2.372 131 K HA 0.291 4.600 4.320 -0.017 0.000 0.200 131 K C 0.957 177.544 176.600 -0.021 0.000 1.022 131 K CA 0.384 56.680 56.287 0.015 0.000 1.125 131 K CB 0.415 32.930 32.500 0.025 0.000 0.855 131 K HN 0.730 nan 8.250 nan 0.000 0.524 132 G N 1.199 109.981 108.800 -0.029 0.000 4.125 132 G HA2 0.266 4.216 3.960 -0.017 0.000 0.301 132 G HA3 0.266 4.216 3.960 -0.017 0.000 0.301 132 G C -0.201 174.726 174.900 0.044 0.000 1.273 132 G CA -0.303 44.774 45.100 -0.038 0.000 1.095 132 G HN 0.020 nan 8.290 nan 0.000 0.582 133 L N 0.413 121.642 121.223 0.011 0.000 2.309 133 L HA 0.542 4.872 4.340 -0.017 0.000 0.282 133 L C 1.427 178.250 176.870 -0.078 0.000 1.036 133 L CA -0.904 53.922 54.840 -0.023 0.000 0.806 133 L CB 1.975 44.016 42.059 -0.030 0.000 1.220 133 L HN 0.153 nan 8.230 nan 0.000 0.429 134 A N 2.294 125.025 122.820 -0.149 0.000 1.878 134 A HA 0.030 4.340 4.320 -0.017 0.000 0.213 134 A C 0.295 177.810 177.584 -0.116 0.000 1.192 134 A CA 1.219 53.094 52.037 -0.270 0.000 0.619 134 A CB -0.296 18.257 19.000 -0.745 0.000 0.837 134 A HN 0.886 nan 8.150 nan 0.000 0.446 135 D N -2.524 117.843 120.400 -0.055 0.000 2.579 135 D HA 0.389 5.018 4.640 -0.017 0.000 0.257 135 D C -0.996 175.313 176.300 0.015 0.000 1.176 135 D CA -0.209 53.789 54.000 -0.004 0.000 0.914 135 D CB 0.638 41.447 40.800 0.015 0.000 1.431 135 D HN 0.034 nan 8.370 nan 0.000 0.454 136 D N -0.706 119.705 120.400 0.018 0.000 2.494 136 D HA 0.074 4.704 4.640 -0.017 0.000 0.249 136 D C -0.342 175.955 176.300 -0.005 0.000 1.223 136 D CA -0.049 53.955 54.000 0.007 0.000 0.865 136 D CB -0.091 40.713 40.800 0.008 0.000 0.974 136 D HN 0.332 nan 8.370 nan 0.000 0.491 137 D N -1.247 119.174 120.400 0.033 0.000 2.497 137 D HA 0.056 4.685 4.640 -0.017 0.000 0.256 137 D C -0.702 175.512 176.300 -0.144 0.000 1.273 137 D CA -0.128 53.864 54.000 -0.013 0.000 0.812 137 D CB 0.455 41.303 40.800 0.080 0.000 1.190 137 D HN 0.257 nan 8.370 nan 0.000 0.524 138 H N -1.170 117.811 119.070 -0.149 0.000 3.029 138 H HA 0.343 4.888 4.556 -0.018 0.000 0.358 138 H C -0.664 174.549 175.328 -0.192 0.000 1.129 138 H CA -0.540 55.432 56.048 -0.127 0.000 1.230 138 H CB 0.836 30.612 29.762 0.023 0.000 1.827 138 H HN -0.252 nan 8.280 nan 0.000 0.530 139 F N 0.497 120.519 119.950 0.121 0.000 2.399 139 F HA 0.086 4.602 4.527 -0.017 0.000 0.313 139 F C 1.709 177.504 175.800 -0.008 0.000 1.202 139 F CA -0.211 57.787 58.000 -0.004 0.000 1.192 139 F CB 0.570 39.529 39.000 -0.068 0.000 1.256 139 F HN 0.380 nan 8.300 nan 0.000 0.558 140 V N 0.316 120.291 119.914 0.102 0.000 3.129 140 V HA 0.272 4.381 4.120 -0.017 0.000 0.259 140 V C 0.645 176.857 176.094 0.196 0.000 1.116 140 V CA 1.657 63.926 62.300 -0.050 0.000 1.127 140 V CB -0.590 31.177 31.823 -0.093 0.000 0.742 140 V HN 0.806 nan 8.190 nan 0.000 0.474 141 G N -0.818 108.106 108.800 0.206 0.000 2.911 141 G HA2 0.474 4.423 3.960 -0.017 0.000 0.299 141 G HA3 0.474 4.423 3.960 -0.017 0.000 0.299 141 G C -1.653 173.249 174.900 0.002 0.000 1.283 141 G CA -0.647 44.578 45.100 0.208 0.000 0.805 141 G HN 0.094 nan 8.290 nan 0.000 0.548 142 L N 1.363 122.285 121.223 -0.502 0.000 2.313 142 L HA 0.711 5.040 4.340 -0.017 0.000 0.282 142 L C 0.516 176.985 176.870 -0.669 0.000 1.092 142 L CA -0.533 53.714 54.840 -0.988 0.000 0.831 142 L CB 0.397 41.306 42.059 -1.916 0.000 1.159 142 L HN 0.724 nan 8.230 nan 0.000 0.442 143 A N 7.059 129.518 122.820 -0.603 0.000 2.271 143 A HA 0.670 4.980 4.320 -0.017 0.000 0.317 143 A C -0.625 176.831 177.584 -0.214 0.000 1.245 143 A CA -0.570 51.072 52.037 -0.657 0.000 0.857 143 A CB 0.210 18.396 19.000 -1.355 0.000 1.175 143 A HN 0.603 nan 8.150 nan 0.000 0.512 144 I N 2.445 122.888 120.570 -0.212 0.000 2.404 144 I HA 0.320 4.479 4.170 -0.017 0.000 0.293 144 I C -0.810 175.317 176.117 0.016 0.000 0.992 144 I CA -0.281 60.986 61.300 -0.056 0.000 1.149 144 I CB 1.908 39.835 38.000 -0.122 0.000 1.315 144 I HN 0.606 nan 8.210 nan 0.000 0.446 145 D N 5.829 126.296 120.400 0.112 0.000 2.446 145 D HA 0.186 4.816 4.640 -0.017 0.000 0.251 145 D C 0.652 176.973 176.300 0.035 0.000 1.137 145 D CA -0.202 53.871 54.000 0.122 0.000 0.890 145 D CB 1.164 42.097 40.800 0.223 0.000 1.071 145 D HN 0.353 nan 8.370 nan 0.000 0.528 146 E N 1.574 121.774 120.200 0.001 0.000 2.435 146 E HA -0.041 4.299 4.350 -0.017 0.000 0.195 146 E C 0.626 177.226 176.600 -0.001 0.000 1.029 146 E CA 0.374 56.768 56.400 -0.010 0.000 0.865 146 E CB 0.603 30.288 29.700 -0.025 0.000 0.833 146 E HN 0.568 nan 8.360 nan 0.000 0.510 147 D N 0.289 120.693 120.400 0.007 0.000 2.162 147 D HA -0.034 4.596 4.640 -0.017 0.000 0.205 147 D C 1.668 177.984 176.300 0.025 0.000 0.964 147 D CA 0.727 54.737 54.000 0.017 0.000 0.847 147 D CB 0.424 41.238 40.800 0.024 0.000 0.988 147 D HN 0.045 nan 8.370 nan 0.000 0.480 148 R N -0.070 120.446 120.500 0.026 0.000 2.342 148 R HA 0.217 4.546 4.340 -0.017 0.000 0.204 148 R C 0.634 176.942 176.300 0.012 0.000 0.882 148 R CA 0.218 56.332 56.100 0.024 0.000 1.041 148 R CB 0.213 30.527 30.300 0.023 0.000 1.188 148 R HN 0.180 nan 8.270 nan 0.000 0.598 149 Q N 1.252 121.050 119.800 -0.003 0.000 2.470 149 Q HA 0.217 4.546 4.340 -0.017 0.000 0.389 149 Q C -1.977 174.015 176.000 -0.014 0.000 0.888 149 Q CA -1.339 54.453 55.803 -0.019 0.000 1.106 149 Q CB 1.588 30.285 28.738 -0.068 0.000 1.368 149 Q HN 0.018 nan 8.270 nan 0.000 0.403 150 P HA -0.218 nan 4.420 nan 0.000 0.221 150 P C 0.995 178.291 177.300 -0.007 0.000 1.150 150 P CA 1.217 64.313 63.100 -0.007 0.000 0.800 150 P CB 0.341 32.038 31.700 -0.004 0.000 0.787 151 E N 0.954 121.151 120.200 -0.004 0.000 2.338 151 E HA -0.116 4.224 4.350 -0.017 0.000 0.197 151 E C 1.604 178.204 176.600 0.001 0.000 1.007 151 E CA 0.850 57.250 56.400 -0.001 0.000 0.849 151 E CB -0.941 28.759 29.700 0.001 0.000 0.774 151 E HN 0.357 nan 8.360 nan 0.000 0.506 152 L N 0.669 121.888 121.223 -0.006 0.000 2.640 152 L HA 0.176 4.505 4.340 -0.017 0.000 0.230 152 L C 1.859 178.735 176.870 0.011 0.000 1.123 152 L CA 0.188 55.030 54.840 0.003 0.000 0.900 152 L CB 0.083 42.128 42.059 -0.024 0.000 1.146 152 L HN -0.046 nan 8.230 nan 0.000 0.484 153 T N 0.649 115.201 114.554 -0.004 0.000 2.777 153 T HA -0.137 4.203 4.350 -0.017 0.000 0.266 153 T C 2.175 176.866 174.700 -0.014 0.000 1.040 153 T CA 1.504 63.593 62.100 -0.018 0.000 1.141 153 T CB -0.003 68.848 68.868 -0.028 0.000 0.868 153 T HN 0.442 nan 8.240 nan 0.000 0.444 154 A N 2.829 125.648 122.820 -0.002 0.000 1.849 154 A HA -0.208 4.101 4.320 -0.017 0.000 0.217 154 A C 2.324 179.925 177.584 0.027 0.000 1.202 154 A CA 1.982 54.022 52.037 0.005 0.000 0.629 154 A CB -0.657 18.348 19.000 0.010 0.000 0.834 154 A HN 0.623 nan 8.150 nan 0.000 0.447 155 E N 0.361 120.592 120.200 0.051 0.000 2.085 155 E HA -0.259 4.080 4.350 -0.017 0.000 0.194 155 E C 2.015 178.700 176.600 0.141 0.000 0.994 155 E CA 1.484 57.941 56.400 0.094 0.000 0.801 155 E CB -0.615 29.147 29.700 0.102 0.000 0.743 155 E HN 0.666 nan 8.360 nan 0.000 0.453 156 R N 0.555 121.128 120.500 0.121 0.000 2.105 156 R HA -0.074 4.256 4.340 -0.017 0.000 0.239 156 R C 2.567 178.822 176.300 -0.075 0.000 1.135 156 R CA 1.516 57.682 56.100 0.110 0.000 0.967 156 R CB -0.220 30.103 30.300 0.038 0.000 0.861 156 R HN 0.092 nan 8.270 nan 0.000 0.442 157 V N 0.471 120.356 119.914 -0.048 0.000 2.407 157 V HA -0.170 3.939 4.120 -0.017 0.000 0.245 157 V C 2.257 178.393 176.094 0.070 0.000 1.041 157 V CA 1.598 63.880 62.300 -0.030 0.000 1.040 157 V CB -0.451 31.338 31.823 -0.057 0.000 0.671 157 V HN 0.370 nan 8.190 nan 0.000 0.455 158 E N 0.868 121.109 120.200 0.068 0.000 2.049 158 E HA -0.348 3.992 4.350 -0.017 0.000 0.198 158 E C 2.226 178.901 176.600 0.126 0.000 1.007 158 E CA 2.065 58.513 56.400 0.079 0.000 0.809 158 E CB -0.052 29.691 29.700 0.072 0.000 0.749 158 E HN 0.438 nan 8.360 nan 0.000 0.450 159 K N 0.235 120.756 120.400 0.202 0.000 2.062 159 K HA -0.169 4.141 4.320 -0.017 0.000 0.205 159 K C 1.757 178.586 176.600 0.381 0.000 1.051 159 K CA 1.631 58.102 56.287 0.307 0.000 0.941 159 K CB -0.930 31.841 32.500 0.450 0.000 0.719 159 K HN 0.333 nan 8.250 nan 0.000 0.440 160 W N 0.338 121.662 121.300 0.041 0.000 2.363 160 W HA -0.131 4.518 4.660 -0.018 0.000 0.296 160 W C 1.501 178.011 176.519 -0.014 0.000 1.212 160 W CA 1.576 58.864 57.345 -0.095 0.000 1.260 160 W CB -0.156 28.870 29.460 -0.723 0.000 1.131 160 W HN -0.094 nan 8.180 nan 0.000 0.530 161 V N 1.827 121.787 119.914 0.078 0.000 2.427 161 V HA -0.311 3.799 4.120 -0.017 0.000 0.248 161 V C 2.549 178.558 176.094 -0.143 0.000 1.051 161 V CA 2.025 64.243 62.300 -0.136 0.000 1.048 161 V CB -0.904 30.910 31.823 -0.014 0.000 0.666 161 V HN 0.076 nan 8.190 nan 0.000 0.456 162 K N 0.177 120.564 120.400 -0.022 0.000 2.001 162 K HA -0.287 4.022 4.320 -0.017 0.000 0.214 162 K C 2.162 178.740 176.600 -0.036 0.000 1.050 162 K CA 1.982 58.268 56.287 -0.002 0.000 0.934 162 K CB -0.685 31.850 32.500 0.058 0.000 0.718 162 K HN 0.538 nan 8.250 nan 0.000 0.443 163 Q N 0.980 120.776 119.800 -0.007 0.000 2.133 163 Q HA -0.194 4.136 4.340 -0.017 0.000 0.208 163 Q C 2.207 178.110 176.000 -0.162 0.000 0.991 163 Q CA 2.094 57.884 55.803 -0.022 0.000 0.867 163 Q CB -0.195 28.612 28.738 0.116 0.000 0.911 163 Q HN 0.552 nan 8.270 nan 0.000 0.417 164 I N -2.618 117.724 120.570 -0.379 0.000 2.500 164 I HA -0.091 4.069 4.170 -0.017 0.000 0.252 164 I C 2.079 178.063 176.117 -0.222 0.000 1.142 164 I CA 1.058 62.117 61.300 -0.403 0.000 1.451 164 I CB -0.399 37.165 38.000 -0.726 0.000 1.093 164 I HN -0.046 nan 8.210 nan 0.000 0.430 165 S N 1.357 116.953 115.700 -0.172 0.000 2.387 165 S HA -0.154 4.306 4.470 -0.017 0.000 0.230 165 S C 1.873 176.461 174.600 -0.020 0.000 1.035 165 S CA 1.746 59.897 58.200 -0.081 0.000 1.014 165 S CB -0.298 62.871 63.200 -0.053 0.000 0.836 165 S HN 0.562 nan 8.310 nan 0.000 0.466 166 E N 1.482 121.676 120.200 -0.011 0.000 2.015 166 E HA -0.105 4.235 4.350 -0.017 0.000 0.191 166 E C 2.049 178.705 176.600 0.094 0.000 0.991 166 E CA 0.966 57.407 56.400 0.068 0.000 0.802 166 E CB -0.706 29.021 29.700 0.046 0.000 0.759 166 E HN 0.580 nan 8.360 nan 0.000 0.447 167 E N 0.247 120.431 120.200 -0.027 0.000 2.147 167 E HA -0.179 4.161 4.350 -0.017 0.000 0.199 167 E C 1.828 178.288 176.600 -0.233 0.000 1.005 167 E CA 0.743 57.078 56.400 -0.108 0.000 0.810 167 E CB 0.026 29.655 29.700 -0.119 0.000 0.736 167 E HN 0.041 nan 8.360 nan 0.000 0.460 168 L N -0.505 120.622 121.223 -0.160 0.000 2.162 168 L HA 0.076 4.406 4.340 -0.017 0.000 0.205 168 L C 0.204 176.995 176.870 -0.132 0.000 1.086 168 L CA 1.311 56.055 54.840 -0.161 0.000 0.778 168 L CB -1.085 40.930 42.059 -0.075 0.000 0.928 168 L HN 0.260 nan 8.230 nan 0.000 0.446 169 H N -2.668 116.387 119.070 -0.025 0.000 4.932 169 H HA 0.169 4.714 4.556 -0.017 0.000 0.318 169 H C -0.534 174.788 175.328 -0.011 0.000 0.672 169 H CA -0.001 56.038 56.048 -0.015 0.000 0.810 169 H CB -0.878 28.880 29.762 -0.007 0.000 1.235 169 H HN 0.202 nan 8.280 nan 0.000 0.336 170 L N 0.000 121.290 121.223 0.111 0.000 2.949 170 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 170 L CA 0.000 54.874 54.840 0.056 0.000 0.813 170 L CB 0.000 42.082 42.059 0.038 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502