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 1vq7_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.226 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 H N 1.607 120.659 119.070 -0.030 0.000 2.573 2 H HA 0.856 5.412 4.556 -0.000 0.000 0.351 2 H C -0.182 175.150 175.328 0.007 0.000 1.163 2 H CA -0.624 55.443 56.048 0.031 0.000 1.205 2 H CB 2.041 31.886 29.762 0.139 0.000 1.605 2 H HN 0.740 nan 8.280 nan 0.000 0.525 3 A N 3.275 126.206 122.820 0.185 0.000 2.271 3 A HA 0.404 4.724 4.320 -0.000 0.000 0.317 3 A C -0.790 176.851 177.584 0.095 0.000 1.245 3 A CA -0.562 51.527 52.037 0.085 0.000 0.857 3 A CB 0.160 19.187 19.000 0.045 0.000 1.175 3 A HN 0.558 nan 8.150 nan 0.000 0.512 4 L N 3.322 124.584 121.223 0.065 0.000 2.295 4 L HA 0.557 4.897 4.340 -0.000 0.000 0.285 4 L C -0.961 175.941 176.870 0.053 0.000 1.035 4 L CA -0.671 54.206 54.840 0.062 0.000 0.806 4 L CB 1.783 43.855 42.059 0.021 0.000 1.214 4 L HN 0.448 nan 8.230 nan 0.000 0.426 5 V N 3.606 123.555 119.914 0.058 0.000 2.447 5 V HA 0.196 4.316 4.120 -0.000 0.000 0.292 5 V C -0.111 176.031 176.094 0.080 0.000 1.021 5 V CA -0.683 61.657 62.300 0.067 0.000 0.850 5 V CB 1.610 33.463 31.823 0.050 0.000 1.005 5 V HN 0.760 nan 8.190 nan 0.000 0.426 6 Q N 3.821 123.676 119.800 0.092 0.000 2.289 6 Q HA 0.334 4.674 4.340 -0.000 0.000 0.273 6 Q C -0.075 175.989 176.000 0.106 0.000 1.029 6 Q CA 0.271 56.130 55.803 0.094 0.000 0.896 6 Q CB 0.773 29.553 28.738 0.071 0.000 1.182 6 Q HN 0.810 nan 8.270 nan 0.000 0.385 7 L N 3.406 124.698 121.223 0.115 0.000 2.858 7 L HA 0.361 4.701 4.340 -0.000 0.000 0.251 7 L C 0.112 177.060 176.870 0.130 0.000 1.149 7 L CA -0.046 54.867 54.840 0.121 0.000 0.955 7 L CB 0.455 42.557 42.059 0.071 0.000 1.289 7 L HN 0.530 nan 8.230 nan 0.000 0.542 8 R N 0.047 120.639 120.500 0.154 0.000 2.575 8 R HA 0.477 4.817 4.340 -0.000 0.000 0.293 8 R C 0.125 176.519 176.300 0.156 0.000 0.983 8 R CA -0.577 55.634 56.100 0.185 0.000 0.887 8 R CB 1.936 32.407 30.300 0.285 0.000 1.184 8 R HN 0.004 nan 8.270 nan 0.000 0.445 9 G N 0.792 109.651 108.800 0.099 0.000 2.732 9 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.244 9 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.244 9 G C 0.772 175.663 174.900 -0.016 0.000 1.226 9 G CA -0.154 44.965 45.100 0.031 0.000 0.860 9 G HN 0.876 nan 8.290 nan 0.000 0.583 10 E N -1.030 119.130 120.200 -0.066 0.000 2.216 10 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 10 E C 0.639 177.182 176.600 -0.095 0.000 0.988 10 E CA 0.081 56.413 56.400 -0.114 0.000 0.834 10 E CB -0.081 29.549 29.700 -0.117 0.000 0.772 10 E HN 0.141 nan 8.360 nan 0.000 0.479 11 V N 3.573 123.455 119.914 -0.054 0.000 2.509 11 V HA -0.089 4.031 4.120 -0.000 0.000 0.297 11 V C 0.304 176.376 176.094 -0.036 0.000 1.014 11 V CA 0.712 62.986 62.300 -0.043 0.000 1.127 11 V CB -0.089 31.720 31.823 -0.023 0.000 0.925 11 V HN 0.493 nan 8.190 nan 0.000 0.480 12 N N 0.854 119.518 118.700 -0.061 0.000 2.980 12 N HA -0.183 4.557 4.740 -0.000 0.000 0.219 12 N C 0.134 175.584 175.510 -0.100 0.000 0.883 12 N CA 1.561 54.571 53.050 -0.067 0.000 1.018 12 N CB -0.836 37.639 38.487 -0.019 0.000 1.041 12 N HN 0.892 nan 8.380 nan 0.000 0.592 13 M N 0.578 120.093 119.600 -0.143 0.000 2.235 13 M HA 0.301 4.781 4.480 -0.000 0.000 0.351 13 M C 0.446 176.616 176.300 -0.216 0.000 1.178 13 M CA -0.239 54.911 55.300 -0.250 0.000 1.143 13 M CB 0.734 32.935 32.600 -0.665 0.000 1.530 13 M HN -0.024 nan 8.290 nan 0.000 0.461 14 H N 2.595 121.575 119.070 -0.150 0.000 3.134 14 H HA -0.058 4.498 4.556 -0.000 0.000 0.326 14 H C 0.750 176.000 175.328 -0.130 0.000 1.017 14 H CA 0.986 56.975 56.048 -0.098 0.000 1.359 14 H CB 0.522 30.252 29.762 -0.054 0.000 1.300 14 H HN 0.863 nan 8.280 nan 0.000 0.596 15 T N 1.722 116.281 114.554 0.008 0.000 2.777 15 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 15 T C 1.577 176.261 174.700 -0.027 0.000 1.040 15 T CA 1.494 63.577 62.100 -0.030 0.000 1.141 15 T CB -0.148 68.706 68.868 -0.023 0.000 0.868 15 T HN 0.713 nan 8.240 nan 0.000 0.444 16 D N 1.262 121.665 120.400 0.005 0.000 2.219 16 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 16 D C 1.885 178.159 176.300 -0.043 0.000 0.970 16 D CA 0.735 54.724 54.000 -0.019 0.000 0.851 16 D CB -0.591 40.201 40.800 -0.014 0.000 0.943 16 D HN 0.412 nan 8.370 nan 0.000 0.488 17 I N -0.131 120.409 120.570 -0.050 0.000 2.406 17 I HA -0.155 4.015 4.170 -0.000 0.000 0.249 17 I C 2.785 178.816 176.117 -0.143 0.000 1.122 17 I CA 0.539 61.782 61.300 -0.095 0.000 1.431 17 I CB -0.306 37.611 38.000 -0.139 0.000 1.087 17 I HN 0.008 nan 8.210 nan 0.000 0.424 18 Q N 0.892 120.596 119.800 -0.159 0.000 2.084 18 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 18 Q C 1.579 177.504 176.000 -0.125 0.000 0.978 18 Q CA 1.649 57.352 55.803 -0.167 0.000 0.844 18 Q CB 0.119 28.766 28.738 -0.152 0.000 0.898 18 Q HN 0.435 nan 8.270 nan 0.000 0.426 19 D N -0.659 119.687 120.400 -0.090 0.000 2.219 19 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 19 D C 1.661 177.915 176.300 -0.076 0.000 0.970 19 D CA 1.220 55.177 54.000 -0.071 0.000 0.851 19 D CB -0.114 40.657 40.800 -0.047 0.000 0.943 19 D HN 0.242 nan 8.370 nan 0.000 0.488 20 T N 0.995 115.502 114.554 -0.079 0.000 2.770 20 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 20 T C 2.209 176.861 174.700 -0.080 0.000 1.039 20 T CA 0.313 62.371 62.100 -0.070 0.000 1.142 20 T CB -0.171 68.660 68.868 -0.061 0.000 0.868 20 T HN 0.125 nan 8.240 nan 0.000 0.435 21 L N 0.733 121.894 121.223 -0.105 0.000 2.127 21 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 21 L C 2.623 179.378 176.870 -0.192 0.000 1.089 21 L CA 1.442 56.209 54.840 -0.121 0.000 0.757 21 L CB -0.485 41.494 42.059 -0.133 0.000 0.899 21 L HN 0.378 nan 8.230 nan 0.000 0.434 22 E N -0.476 119.589 120.200 -0.225 0.000 2.158 22 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 22 E C 2.241 178.742 176.600 -0.164 0.000 0.982 22 E CA 0.803 56.993 56.400 -0.349 0.000 0.823 22 E CB 0.023 29.599 29.700 -0.208 0.000 0.766 22 E HN 0.489 nan 8.360 nan 0.000 0.468 23 M N 0.288 119.841 119.600 -0.079 0.000 2.476 23 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 23 M C 1.282 177.589 176.300 0.011 0.000 1.079 23 M CA 0.884 56.171 55.300 -0.021 0.000 1.104 23 M CB 0.235 32.817 32.600 -0.031 0.000 1.409 23 M HN 0.073 nan 8.290 nan 0.000 0.467 24 L N 0.195 121.413 121.223 -0.009 0.000 2.685 24 L HA 0.156 4.496 4.340 -0.000 0.000 0.233 24 L C 0.168 177.046 176.870 0.014 0.000 1.173 24 L CA -0.229 54.636 54.840 0.043 0.000 0.961 24 L CB -0.424 41.656 42.059 0.035 0.000 1.217 24 L HN 0.395 nan 8.230 nan 0.000 0.478 25 N N 1.300 119.991 118.700 -0.015 0.000 2.741 25 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 25 N C -0.032 175.481 175.510 0.006 0.000 1.112 25 N CA 1.137 54.213 53.050 0.044 0.000 0.750 25 N CB -1.200 37.353 38.487 0.109 0.000 1.119 25 N HN 0.560 nan 8.380 nan 0.000 0.561 26 I N -2.248 118.209 120.570 -0.189 0.000 2.404 26 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 26 I C 0.325 176.240 176.117 -0.336 0.000 0.992 26 I CA -0.541 60.723 61.300 -0.061 0.000 1.149 26 I CB 1.343 39.347 38.000 0.007 0.000 1.315 26 I HN -0.058 nan 8.210 nan 0.000 0.446 27 H N 4.064 123.181 119.070 0.078 0.000 3.367 27 H HA 0.454 5.010 4.556 -0.000 0.000 0.257 27 H C -0.875 174.183 175.328 -0.450 0.000 1.201 27 H CA -0.309 55.668 56.048 -0.119 0.000 1.102 27 H CB 0.260 29.983 29.762 -0.064 0.000 1.656 27 H HN 0.570 nan 8.280 nan 0.000 0.662 28 H N -0.451 118.510 119.070 -0.181 0.000 3.012 28 H HA 0.249 4.805 4.556 -0.000 0.000 0.367 28 H C -0.500 174.658 175.328 -0.283 0.000 1.211 28 H CA -0.922 54.895 56.048 -0.385 0.000 1.139 28 H CB 2.291 31.512 29.762 -0.901 0.000 1.838 28 H HN -0.110 nan 8.280 nan 0.000 0.550 29 V N 2.666 122.554 119.914 -0.043 0.000 2.872 29 V HA -0.131 3.989 4.120 -0.000 0.000 0.307 29 V C 0.773 176.899 176.094 0.054 0.000 1.072 29 V CA 0.383 62.695 62.300 0.019 0.000 1.148 29 V CB 0.169 32.012 31.823 0.033 0.000 0.954 29 V HN 0.919 nan 8.190 nan 0.000 0.490 30 N N 0.566 119.333 118.700 0.110 0.000 2.936 30 N HA -0.192 4.548 4.740 -0.000 0.000 0.236 30 N C 0.136 175.797 175.510 0.251 0.000 0.930 30 N CA 1.208 54.351 53.050 0.154 0.000 0.966 30 N CB -1.530 37.033 38.487 0.126 0.000 1.090 30 N HN 0.915 nan 8.380 nan 0.000 0.592 31 H N -0.482 118.636 119.070 0.079 0.000 2.548 31 H HA 0.425 4.981 4.556 -0.000 0.000 0.331 31 H C 0.107 175.467 175.328 0.053 0.000 1.093 31 H CA -0.177 55.914 56.048 0.071 0.000 1.367 31 H CB 1.405 31.234 29.762 0.112 0.000 1.455 31 H HN 0.275 nan 8.280 nan 0.000 0.519 32 C N 3.411 122.774 119.300 0.105 0.000 2.493 32 C HA 0.591 5.051 4.460 -0.000 0.000 0.326 32 C C 0.162 175.169 174.990 0.028 0.000 1.200 32 C CA -0.091 58.962 59.018 0.059 0.000 1.739 32 C CB 1.492 29.253 27.740 0.034 0.000 2.300 32 C HN 0.855 nan 8.230 nan 0.000 0.500 33 T N 3.612 118.180 114.554 0.023 0.000 2.883 33 T HA 0.666 5.016 4.350 -0.000 0.000 0.296 33 T C -1.627 173.066 174.700 -0.012 0.000 1.117 33 T CA -0.461 61.641 62.100 0.004 0.000 1.006 33 T CB 1.081 69.957 68.868 0.014 0.000 1.191 33 T HN 0.689 nan 8.240 nan 0.000 0.508 34 L N 2.827 124.027 121.223 -0.038 0.000 2.325 34 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 34 L C -0.532 176.261 176.870 -0.128 0.000 1.004 34 L CA -1.147 53.656 54.840 -0.060 0.000 0.823 34 L CB 1.766 43.786 42.059 -0.065 0.000 1.236 34 L HN 0.381 nan 8.230 nan 0.000 0.415 35 V N 5.129 124.946 119.914 -0.161 0.000 2.540 35 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 35 V C -2.398 173.461 176.094 -0.392 0.000 1.035 35 V CA -2.194 59.879 62.300 -0.379 0.000 0.873 35 V CB 2.591 34.197 31.823 -0.362 0.000 0.992 35 V HN 0.481 nan 8.190 nan 0.000 0.428 36 P HA 0.142 nan 4.420 nan 0.000 0.267 36 P C -0.755 176.421 177.300 -0.208 0.000 1.200 36 P CA 0.218 63.128 63.100 -0.316 0.000 0.772 36 P CB 0.309 31.857 31.700 -0.254 0.000 0.855 37 E N 1.630 121.760 120.200 -0.116 0.000 1.932 37 E HA 0.151 4.501 4.350 -0.000 0.000 0.259 37 E C -0.198 176.424 176.600 0.038 0.000 1.099 37 E CA -0.019 56.357 56.400 -0.040 0.000 0.970 37 E CB 0.008 29.633 29.700 -0.126 0.000 1.143 37 E HN 0.426 nan 8.360 nan 0.000 0.441 38 T N 0.463 115.095 114.554 0.129 0.000 2.919 38 T HA 0.116 4.466 4.350 -0.000 0.000 0.282 38 T C 0.718 175.483 174.700 0.107 0.000 1.020 38 T CA -0.812 61.366 62.100 0.130 0.000 0.994 38 T CB 1.255 70.244 68.868 0.202 0.000 1.180 38 T HN 0.157 nan 8.240 nan 0.000 0.566 39 D N 0.611 121.050 120.400 0.065 0.000 2.123 39 D HA 0.004 4.644 4.640 -0.000 0.000 0.200 39 D C 2.201 178.515 176.300 0.023 0.000 0.976 39 D CA 1.203 55.227 54.000 0.040 0.000 0.831 39 D CB -0.418 40.394 40.800 0.020 0.000 0.974 39 D HN 0.533 nan 8.370 nan 0.000 0.469 40 A N 0.065 122.881 122.820 -0.007 0.000 1.877 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 40 A C 2.129 179.655 177.584 -0.097 0.000 1.186 40 A CA 1.150 53.135 52.037 -0.086 0.000 0.620 40 A CB -1.172 17.726 19.000 -0.171 0.000 0.822 40 A HN 0.272 nan 8.150 nan 0.000 0.443 41 Y N -0.807 119.486 120.300 -0.013 0.000 2.293 41 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 41 Y C 2.661 178.545 175.900 -0.027 0.000 1.137 41 Y CA 1.635 59.724 58.100 -0.019 0.000 1.202 41 Y CB -0.105 38.349 38.460 -0.009 0.000 0.990 41 Y HN 0.238 nan 8.280 nan 0.000 0.537 42 R N -0.051 120.534 120.500 0.142 0.000 2.120 42 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 42 R C 2.434 178.746 176.300 0.021 0.000 1.123 42 R CA 1.181 57.330 56.100 0.082 0.000 0.975 42 R CB -0.600 29.754 30.300 0.089 0.000 0.866 42 R HN 0.430 nan 8.270 nan 0.000 0.446 43 G N 0.408 109.213 108.800 0.009 0.000 2.402 43 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 43 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 43 G C 1.403 176.283 174.900 -0.034 0.000 1.162 43 G CA 0.644 45.734 45.100 -0.016 0.000 0.777 43 G HN 0.211 nan 8.290 nan 0.000 0.539 44 M N 0.763 120.343 119.600 -0.033 0.000 2.117 44 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 44 M C 2.804 179.063 176.300 -0.067 0.000 1.065 44 M CA 1.556 56.832 55.300 -0.041 0.000 1.114 44 M CB -0.517 32.068 32.600 -0.024 0.000 1.361 44 M HN 0.228 nan 8.290 nan 0.000 0.408 45 V N -1.774 118.077 119.914 -0.105 0.000 2.667 45 V HA -0.015 4.105 4.120 -0.000 0.000 0.252 45 V C 2.318 178.235 176.094 -0.296 0.000 1.065 45 V CA 1.515 63.651 62.300 -0.273 0.000 1.083 45 V CB -1.480 30.056 31.823 -0.478 0.000 0.692 45 V HN 0.344 nan 8.190 nan 0.000 0.468 46 A N 0.497 123.219 122.820 -0.163 0.000 1.930 46 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 46 A C 2.392 179.951 177.584 -0.041 0.000 1.175 46 A CA 1.894 53.881 52.037 -0.084 0.000 0.627 46 A CB -0.549 18.434 19.000 -0.028 0.000 0.815 46 A HN 0.595 nan 8.150 nan 0.000 0.443 47 K N -0.378 119.999 120.400 -0.038 0.000 2.148 47 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 47 K C 1.325 177.946 176.600 0.036 0.000 1.050 47 K CA 1.326 57.607 56.287 -0.009 0.000 0.942 47 K CB -0.065 32.420 32.500 -0.026 0.000 0.724 47 K HN 0.244 nan 8.250 nan 0.000 0.446 48 V N 1.933 121.854 119.914 0.011 0.000 3.406 48 V HA -0.128 3.992 4.120 -0.000 0.000 0.263 48 V C 1.875 178.039 176.094 0.116 0.000 1.172 48 V CA 0.590 62.938 62.300 0.081 0.000 1.140 48 V CB -0.416 31.404 31.823 -0.004 0.000 0.784 48 V HN 0.466 nan 8.190 nan 0.000 0.467 49 N N 1.715 120.430 118.700 0.024 0.000 2.182 49 N HA -0.282 4.458 4.740 -0.000 0.000 0.200 49 N C 1.187 176.740 175.510 0.071 0.000 0.989 49 N CA 2.363 55.447 53.050 0.058 0.000 0.907 49 N CB -0.062 38.462 38.487 0.061 0.000 1.048 49 N HN 0.540 nan 8.380 nan 0.000 0.494 50 D N -1.579 118.818 120.400 -0.005 0.000 2.340 50 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 50 D C 0.446 176.419 176.300 -0.545 0.000 1.039 50 D CA 0.335 54.167 54.000 -0.280 0.000 0.866 50 D CB -0.087 40.443 40.800 -0.449 0.000 0.913 50 D HN 0.393 nan 8.370 nan 0.000 0.523 51 F N 0.019 119.980 119.950 0.019 0.000 2.746 51 F HA 0.205 4.732 4.527 0.000 0.000 0.320 51 F C 0.522 176.333 175.800 0.019 0.000 1.097 51 F CA -0.346 57.661 58.000 0.012 0.000 1.195 51 F CB 0.852 39.854 39.000 0.003 0.000 1.056 51 F HN -0.278 nan 8.300 nan 0.000 0.562 52 V N -0.201 119.813 119.914 0.168 0.000 3.145 52 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 52 V C -1.225 174.958 176.094 0.148 0.000 1.238 52 V CA -0.950 61.433 62.300 0.139 0.000 1.066 52 V CB 2.103 33.991 31.823 0.108 0.000 1.144 52 V HN -0.065 nan 8.190 nan 0.000 0.465 53 A N 1.996 124.891 122.820 0.126 0.000 2.381 53 A HA 0.906 5.226 4.320 -0.000 0.000 0.299 53 A C -1.156 176.450 177.584 0.036 0.000 1.049 53 A CA -0.363 51.674 52.037 -0.001 0.000 0.715 53 A CB 1.100 20.012 19.000 -0.147 0.000 1.222 53 A HN 1.421 nan 8.150 nan 0.000 0.428 54 F N 0.358 120.126 119.950 -0.304 0.000 2.715 54 F HA 0.965 5.492 4.527 0.000 0.000 0.318 54 F C 0.136 175.778 175.800 -0.262 0.000 1.141 54 F CA -0.408 57.444 58.000 -0.246 0.000 0.950 54 F CB 1.311 40.199 39.000 -0.187 0.000 1.374 54 F HN 1.481 nan 8.300 nan 0.000 0.477 55 G N 0.467 109.165 108.800 -0.170 0.000 2.350 55 G HA2 0.296 4.256 3.960 -0.000 0.000 0.304 55 G HA3 0.296 4.256 3.960 -0.000 0.000 0.304 55 G C -2.374 172.656 174.900 0.217 0.000 1.421 55 G CA -0.988 44.014 45.100 -0.164 0.000 0.934 55 G HN 1.065 nan 8.290 nan 0.000 0.632 56 E N 1.216 121.606 120.200 0.317 0.000 2.259 56 E HA 0.528 4.878 4.350 -0.000 0.000 0.281 56 E C -1.987 174.660 176.600 0.078 0.000 1.037 56 E CA -1.696 54.820 56.400 0.194 0.000 0.854 56 E CB 1.436 31.201 29.700 0.107 0.000 1.051 56 E HN 0.276 nan 8.360 nan 0.000 0.409 57 P HA 0.085 nan 4.420 nan 0.000 0.281 57 P C -0.921 176.387 177.300 0.014 0.000 1.264 57 P CA -0.612 62.502 63.100 0.024 0.000 0.824 57 P CB 1.379 33.088 31.700 0.014 0.000 1.092 58 S N -0.062 115.648 115.700 0.016 0.000 2.610 58 S HA 0.115 4.585 4.470 -0.000 0.000 0.273 58 S C 1.428 176.040 174.600 0.019 0.000 1.274 58 S CA -0.252 57.959 58.200 0.019 0.000 1.023 58 S CB 1.162 64.375 63.200 0.022 0.000 0.962 58 S HN 0.463 nan 8.310 nan 0.000 0.523 59 Q N 1.189 121.008 119.800 0.031 0.000 2.062 59 Q HA -0.245 4.095 4.340 -0.000 0.000 0.209 59 Q C 1.794 177.815 176.000 0.034 0.000 0.996 59 Q CA 2.585 58.415 55.803 0.045 0.000 0.859 59 Q CB -0.492 28.297 28.738 0.086 0.000 0.920 59 Q HN 0.911 nan 8.270 nan 0.000 0.415 60 E N -0.981 119.238 120.200 0.031 0.000 2.035 60 E HA -0.241 4.109 4.350 -0.000 0.000 0.204 60 E C 2.091 178.700 176.600 0.016 0.000 1.025 60 E CA 1.865 58.279 56.400 0.023 0.000 0.835 60 E CB -0.338 29.374 29.700 0.020 0.000 0.764 60 E HN 0.425 nan 8.360 nan 0.000 0.457 61 T N 1.651 116.214 114.554 0.014 0.000 2.624 61 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 61 T C 1.824 176.527 174.700 0.004 0.000 1.041 61 T CA 1.458 63.564 62.100 0.010 0.000 1.159 61 T CB -0.449 68.426 68.868 0.012 0.000 0.863 61 T HN 0.036 nan 8.240 nan 0.000 0.434 62 L N 1.257 122.481 121.223 0.003 0.000 2.013 62 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 62 L C 2.345 179.211 176.870 -0.007 0.000 1.073 62 L CA 1.906 56.742 54.840 -0.007 0.000 0.753 62 L CB -0.825 41.226 42.059 -0.014 0.000 0.890 62 L HN 0.321 nan 8.230 nan 0.000 0.432 63 E N -1.437 118.765 120.200 0.003 0.000 2.118 63 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 63 E C 1.916 178.517 176.600 0.001 0.000 0.992 63 E CA 1.844 58.248 56.400 0.006 0.000 0.804 63 E CB -0.141 29.570 29.700 0.018 0.000 0.741 63 E HN 0.590 nan 8.360 nan 0.000 0.458 64 T N 0.344 114.898 114.554 0.000 0.000 2.674 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 64 T C 2.052 176.745 174.700 -0.012 0.000 1.039 64 T CA 1.100 63.198 62.100 -0.004 0.000 1.150 64 T CB -0.238 68.629 68.868 -0.003 0.000 0.864 64 T HN -0.017 nan 8.240 nan 0.000 0.427 65 V N 1.416 121.323 119.914 -0.013 0.000 2.358 65 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 65 V C 2.517 178.591 176.094 -0.032 0.000 1.047 65 V CA 1.362 63.651 62.300 -0.020 0.000 1.035 65 V CB -0.668 31.146 31.823 -0.014 0.000 0.658 65 V HN 0.410 nan 8.190 nan 0.000 0.452 66 L N -0.043 121.161 121.223 -0.032 0.000 1.989 66 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 66 L C 2.752 179.592 176.870 -0.050 0.000 1.071 66 L CA 1.880 56.693 54.840 -0.044 0.000 0.749 66 L CB -0.815 41.224 42.059 -0.033 0.000 0.890 66 L HN 0.382 nan 8.230 nan 0.000 0.431 67 A N -1.250 121.552 122.820 -0.030 0.000 1.908 67 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 67 A C 2.406 179.964 177.584 -0.044 0.000 1.181 67 A CA 2.566 54.587 52.037 -0.027 0.000 0.627 67 A CB -0.926 18.070 19.000 -0.007 0.000 0.818 67 A HN 0.413 nan 8.150 nan 0.000 0.445 68 T N -2.018 112.511 114.554 -0.041 0.000 2.896 68 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 68 T C 1.632 176.297 174.700 -0.058 0.000 1.050 68 T CA 1.235 63.308 62.100 -0.045 0.000 1.140 68 T CB -0.112 68.734 68.868 -0.037 0.000 0.877 68 T HN 0.373 nan 8.240 nan 0.000 0.457 69 R N 0.194 120.655 120.500 -0.065 0.000 2.531 69 R HA 0.490 4.830 4.340 -0.000 0.000 0.316 69 R C 0.461 176.693 176.300 -0.114 0.000 0.955 69 R CA -0.073 55.978 56.100 -0.080 0.000 1.120 69 R CB -0.122 30.141 30.300 -0.061 0.000 1.361 69 R HN 0.325 nan 8.270 nan 0.000 0.534 70 A N 1.620 124.363 122.820 -0.127 0.000 2.445 70 A HA 0.325 4.645 4.320 -0.000 0.000 0.242 70 A C -0.124 177.318 177.584 -0.238 0.000 1.075 70 A CA 0.259 52.197 52.037 -0.165 0.000 0.777 70 A CB 0.511 19.414 19.000 -0.161 0.000 1.013 70 A HN 0.163 nan 8.150 nan 0.000 0.493 71 E N 1.299 121.349 120.200 -0.250 0.000 2.393 71 E HA 0.435 4.785 4.350 -0.000 0.000 0.273 71 E C -2.806 173.607 176.600 -0.311 0.000 0.918 71 E CA -1.937 54.289 56.400 -0.291 0.000 0.773 71 E CB 2.063 31.648 29.700 -0.192 0.000 1.275 71 E HN 0.413 nan 8.360 nan 0.000 0.451 72 P HA 0.060 nan 4.420 nan 0.000 0.275 72 P C 0.494 177.750 177.300 -0.073 0.000 1.266 72 P CA -0.491 62.495 63.100 -0.190 0.000 0.793 72 P CB 0.606 32.248 31.700 -0.096 0.000 1.074 73 L N -0.585 120.639 121.223 0.001 0.000 2.187 73 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 73 L C 0.715 177.580 176.870 -0.009 0.000 1.100 73 L CA 1.926 56.768 54.840 0.003 0.000 0.765 73 L CB -1.037 41.040 42.059 0.029 0.000 0.904 73 L HN 0.446 nan 8.230 nan 0.000 0.437 74 E N -2.137 118.059 120.200 -0.007 0.000 2.366 74 E HA 0.561 4.911 4.350 -0.000 0.000 0.278 74 E C -0.193 176.399 176.600 -0.014 0.000 0.923 74 E CA -0.259 56.135 56.400 -0.010 0.000 0.761 74 E CB 1.901 31.604 29.700 0.004 0.000 1.231 74 E HN 0.007 nan 8.360 nan 0.000 0.443 75 G N 1.786 110.574 108.800 -0.021 0.000 2.663 75 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 75 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 75 G C -0.315 174.558 174.900 -0.045 0.000 1.288 75 G CA -0.463 44.626 45.100 -0.019 0.000 0.836 75 G HN 0.639 nan 8.290 nan 0.000 0.584 76 D N 0.476 120.856 120.400 -0.034 0.000 2.347 76 D HA 0.261 4.901 4.640 -0.000 0.000 0.213 76 D C 1.919 178.178 176.300 -0.069 0.000 0.985 76 D CA 1.031 55.001 54.000 -0.049 0.000 0.879 76 D CB 0.005 40.789 40.800 -0.026 0.000 0.919 76 D HN 1.114 nan 8.370 nan 0.000 0.526 77 A N 1.696 124.484 122.820 -0.053 0.000 2.608 77 A HA -0.132 4.188 4.320 -0.000 0.000 0.246 77 A C -0.008 177.455 177.584 -0.202 0.000 0.998 77 A CA 0.419 52.420 52.037 -0.058 0.000 0.796 77 A CB 0.084 19.102 19.000 0.031 0.000 0.895 77 A HN -0.054 nan 8.150 nan 0.000 0.508 78 D N 1.505 121.837 120.400 -0.113 0.000 2.351 78 D HA 0.331 4.971 4.640 -0.000 0.000 0.251 78 D C -0.034 176.115 176.300 -0.251 0.000 1.137 78 D CA 0.068 53.985 54.000 -0.139 0.000 0.879 78 D CB 1.167 41.950 40.800 -0.028 0.000 1.181 78 D HN 0.183 nan 8.370 nan 0.000 0.448 79 V N 3.975 123.690 119.914 -0.333 0.000 2.222 79 V HA 0.114 4.234 4.120 -0.000 0.000 0.253 79 V C 0.017 176.100 176.094 -0.018 0.000 1.210 79 V CA -0.516 61.571 62.300 -0.355 0.000 1.079 79 V CB -0.230 31.305 31.823 -0.480 0.000 1.265 79 V HN 0.473 nan 8.190 nan 0.000 0.494 80 D N 1.027 121.513 120.400 0.144 0.000 2.494 80 D HA 0.261 4.901 4.640 -0.000 0.000 0.259 80 D C 0.829 177.252 176.300 0.205 0.000 1.109 80 D CA -0.856 53.227 54.000 0.138 0.000 1.040 80 D CB 0.796 41.665 40.800 0.115 0.000 1.175 80 D HN 0.068 nan 8.370 nan 0.000 0.584 81 D N -0.310 120.173 120.400 0.140 0.000 2.126 81 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 81 D C 1.511 177.896 176.300 0.142 0.000 1.001 81 D CA 1.593 55.672 54.000 0.132 0.000 0.841 81 D CB -0.015 40.836 40.800 0.085 0.000 0.949 81 D HN 0.751 nan 8.370 nan 0.000 0.446 82 E N -0.145 120.128 120.200 0.122 0.000 2.058 82 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 82 E C 2.164 178.820 176.600 0.094 0.000 0.997 82 E CA 1.222 57.671 56.400 0.081 0.000 0.801 82 E CB -0.327 29.415 29.700 0.069 0.000 0.746 82 E HN 0.363 nan 8.360 nan 0.000 0.450 83 W N 0.760 122.100 121.300 0.066 0.000 2.333 83 W HA -0.283 4.377 4.660 0.000 0.000 0.316 83 W C 2.141 178.755 176.519 0.159 0.000 1.215 83 W CA 2.210 59.641 57.345 0.144 0.000 1.278 83 W CB -0.508 29.032 29.460 0.135 0.000 1.154 83 W HN -0.031 nan 8.180 nan 0.000 0.486 84 V N 1.320 121.556 119.914 0.537 0.000 2.252 84 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 84 V C 2.449 178.632 176.094 0.147 0.000 1.056 84 V CA 2.517 65.076 62.300 0.431 0.000 1.022 84 V CB -1.977 30.042 31.823 0.326 0.000 0.641 84 V HN 0.390 nan 8.190 nan 0.000 0.445 85 A N -0.359 122.506 122.820 0.076 0.000 1.902 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 85 A C 2.124 179.631 177.584 -0.128 0.000 1.181 85 A CA 1.827 53.864 52.037 -0.000 0.000 0.623 85 A CB -0.477 18.524 19.000 0.001 0.000 0.818 85 A HN 0.671 nan 8.150 nan 0.000 0.443 86 E N -1.455 118.582 120.200 -0.271 0.000 2.427 86 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 86 E C 0.871 177.028 176.600 -0.739 0.000 1.028 86 E CA 0.744 56.849 56.400 -0.492 0.000 0.864 86 E CB -0.040 29.297 29.700 -0.605 0.000 0.813 86 E HN 0.746 nan 8.360 nan 0.000 0.514 87 H N -1.047 117.757 119.070 -0.443 0.000 3.440 87 H HA 0.212 4.768 4.556 -0.000 0.000 0.259 87 H C 0.535 175.740 175.328 -0.205 0.000 1.120 87 H CA 0.344 56.111 56.048 -0.468 0.000 1.191 87 H CB 1.056 30.184 29.762 -1.056 0.000 1.537 87 H HN -0.036 nan 8.280 nan 0.000 0.547 88 T N 0.335 114.897 114.554 0.014 0.000 2.870 88 T HA 0.153 4.503 4.350 -0.000 0.000 0.277 88 T C 0.638 175.387 174.700 0.083 0.000 1.000 88 T CA -0.633 61.562 62.100 0.158 0.000 0.982 88 T CB 1.504 70.577 68.868 0.342 0.000 1.249 88 T HN -0.003 nan 8.240 nan 0.000 0.589 89 D N -0.054 120.393 120.400 0.078 0.000 2.325 89 D HA 0.175 4.814 4.640 -0.000 0.000 0.225 89 D C -0.528 175.364 176.300 -0.680 0.000 1.096 89 D CA 0.493 54.309 54.000 -0.306 0.000 0.844 89 D CB 0.051 40.591 40.800 -0.433 0.000 0.925 89 D HN 0.379 nan 8.370 nan 0.000 0.513 90 Y N -0.134 120.189 120.300 0.039 0.000 2.659 90 Y HA 0.247 4.797 4.550 0.000 0.000 0.333 90 Y C 1.266 177.182 175.900 0.027 0.000 1.064 90 Y CA -1.179 56.947 58.100 0.043 0.000 1.141 90 Y CB 1.013 39.515 38.460 0.071 0.000 1.316 90 Y HN -0.325 nan 8.280 nan 0.000 0.509 91 D N -0.232 120.264 120.400 0.160 0.000 2.327 91 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 91 D C -0.305 176.056 176.300 0.102 0.000 0.989 91 D CA 1.037 55.089 54.000 0.086 0.000 0.873 91 D CB 0.329 41.160 40.800 0.051 0.000 0.955 91 D HN 0.681 nan 8.370 nan 0.000 0.515 92 D N -1.132 119.355 120.400 0.144 0.000 2.713 92 D HA 0.081 4.721 4.640 -0.000 0.000 0.306 92 D C 0.996 177.372 176.300 0.126 0.000 1.299 92 D CA -0.678 53.395 54.000 0.121 0.000 0.823 92 D CB 0.590 41.440 40.800 0.083 0.000 1.353 92 D HN -0.191 nan 8.370 nan 0.000 0.447 93 I N 0.339 120.969 120.570 0.099 0.000 2.163 93 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 93 I C 2.278 178.423 176.117 0.047 0.000 1.085 93 I CA 1.661 63.003 61.300 0.070 0.000 1.347 93 I CB -0.392 37.641 38.000 0.055 0.000 1.044 93 I HN 0.318 nan 8.210 nan 0.000 0.408 94 S N 0.781 116.515 115.700 0.057 0.000 2.374 94 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 94 S C 2.095 176.748 174.600 0.089 0.000 1.037 94 S CA 1.507 59.745 58.200 0.063 0.000 1.024 94 S CB -0.839 62.392 63.200 0.052 0.000 0.861 94 S HN 0.686 nan 8.310 nan 0.000 0.456 95 G N 1.239 110.100 108.800 0.102 0.000 2.422 95 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 95 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 95 G C 1.373 176.257 174.900 -0.026 0.000 1.146 95 G CA 0.856 46.058 45.100 0.170 0.000 0.769 95 G HN 0.425 nan 8.290 nan 0.000 0.547 96 L N 1.279 122.388 121.223 -0.190 0.000 2.023 96 L HA 0.300 4.640 4.340 -0.000 0.000 0.205 96 L C 3.056 179.772 176.870 -0.256 0.000 1.073 96 L CA 2.079 56.627 54.840 -0.487 0.000 0.745 96 L CB -0.898 41.026 42.059 -0.225 0.000 0.900 96 L HN 0.205 nan 8.230 nan 0.000 0.435 97 A N -0.806 121.960 122.820 -0.089 0.000 1.948 97 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 97 A C 2.309 179.876 177.584 -0.027 0.000 1.177 97 A CA 2.165 54.176 52.037 -0.044 0.000 0.636 97 A CB -1.294 17.710 19.000 0.007 0.000 0.815 97 A HN 0.586 nan 8.150 nan 0.000 0.449 98 F N 0.665 120.561 119.950 -0.090 0.000 2.186 98 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 98 F C 2.459 178.221 175.800 -0.064 0.000 1.090 98 F CA 0.949 58.918 58.000 -0.052 0.000 1.307 98 F CB -0.333 38.661 39.000 -0.011 0.000 1.019 98 F HN 0.250 nan 8.300 nan 0.000 0.489 99 A N 0.893 123.663 122.820 -0.083 0.000 1.877 99 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 99 A C 2.281 179.745 177.584 -0.201 0.000 1.186 99 A CA 1.832 53.788 52.037 -0.136 0.000 0.620 99 A CB -1.170 17.641 19.000 -0.316 0.000 0.822 99 A HN 0.468 nan 8.150 nan 0.000 0.443 100 L N -0.759 120.342 121.223 -0.204 0.000 1.970 100 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 100 L C 2.633 179.390 176.870 -0.189 0.000 1.071 100 L CA 1.457 56.199 54.840 -0.163 0.000 0.751 100 L CB -0.773 41.205 42.059 -0.134 0.000 0.889 100 L HN 0.356 nan 8.230 nan 0.000 0.432 101 L N -0.052 121.037 121.223 -0.223 0.000 2.081 101 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 101 L C 2.435 179.127 176.870 -0.296 0.000 1.080 101 L CA 1.658 56.353 54.840 -0.241 0.000 0.754 101 L CB -0.457 41.458 42.059 -0.239 0.000 0.893 101 L HN 0.415 nan 8.230 nan 0.000 0.433 102 S N -1.448 114.004 115.700 -0.414 0.000 2.671 102 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 102 S C 0.416 174.900 174.600 -0.193 0.000 0.951 102 S CA -0.333 57.654 58.200 -0.355 0.000 0.932 102 S CB -0.290 62.593 63.200 -0.529 0.000 0.777 102 S HN 0.473 nan 8.310 nan 0.000 0.508 103 E N 0.308 120.407 120.200 -0.169 0.000 2.228 103 E HA -0.253 4.097 4.350 -0.000 0.000 0.213 103 E C 0.377 176.942 176.600 -0.058 0.000 1.282 103 E CA 0.627 56.963 56.400 -0.108 0.000 0.707 103 E CB -1.197 28.444 29.700 -0.099 0.000 1.150 103 E HN 0.542 nan 8.360 nan 0.000 0.362 104 E N -0.232 119.942 120.200 -0.043 0.000 2.307 104 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 104 E C 0.567 177.201 176.600 0.057 0.000 0.975 104 E CA 1.211 57.626 56.400 0.025 0.000 0.878 104 E CB 0.807 30.552 29.700 0.074 0.000 0.845 104 E HN 0.262 nan 8.360 nan 0.000 0.488 105 T N -1.838 112.738 114.554 0.036 0.000 2.681 105 T HA 0.554 4.904 4.350 -0.000 0.000 0.296 105 T C -1.302 173.404 174.700 0.010 0.000 1.157 105 T CA -0.122 62.013 62.100 0.058 0.000 1.025 105 T CB 1.023 69.974 68.868 0.138 0.000 1.441 105 T HN 0.112 nan 8.240 nan 0.000 0.504 106 T N -0.238 114.333 114.554 0.028 0.000 2.901 106 T HA 0.555 4.905 4.350 -0.000 0.000 0.293 106 T C 1.305 176.019 174.700 0.023 0.000 1.084 106 T CA -0.854 61.250 62.100 0.007 0.000 1.008 106 T CB 0.952 69.831 68.868 0.017 0.000 1.170 106 T HN 0.426 nan 8.240 nan 0.000 0.509 107 L N 0.151 121.378 121.223 0.007 0.000 2.127 107 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 107 L C 3.125 180.024 176.870 0.048 0.000 1.089 107 L CA 1.196 56.047 54.840 0.018 0.000 0.757 107 L CB -0.443 41.611 42.059 -0.008 0.000 0.899 107 L HN 0.679 nan 8.230 nan 0.000 0.434 108 R N -0.010 120.518 120.500 0.046 0.000 2.062 108 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 108 R C 2.112 178.457 176.300 0.075 0.000 1.128 108 R CA 1.189 57.324 56.100 0.058 0.000 0.960 108 R CB -0.228 30.104 30.300 0.052 0.000 0.855 108 R HN 0.416 nan 8.270 nan 0.000 0.432 109 E N 0.524 120.769 120.200 0.076 0.000 2.273 109 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 109 E C 1.215 177.884 176.600 0.115 0.000 1.002 109 E CA 0.804 57.256 56.400 0.087 0.000 0.828 109 E CB 0.100 29.852 29.700 0.088 0.000 0.747 109 E HN 0.294 nan 8.360 nan 0.000 0.491 110 Q N -0.717 119.165 119.800 0.136 0.000 2.220 110 Q HA 0.144 4.484 4.340 -0.000 0.000 0.205 110 Q C 0.837 176.971 176.000 0.224 0.000 0.865 110 Q CA 0.463 56.380 55.803 0.189 0.000 0.960 110 Q CB 1.183 30.052 28.738 0.218 0.000 1.097 110 Q HN 0.353 nan 8.270 nan 0.000 0.493 111 G N 1.230 110.131 108.800 0.168 0.000 2.198 111 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 111 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 111 G C -0.226 174.785 174.900 0.185 0.000 1.042 111 G CA 0.116 45.323 45.100 0.178 0.000 0.791 111 G HN 0.282 nan 8.290 nan 0.000 0.502 112 L N 0.195 121.482 121.223 0.106 0.000 2.362 112 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 112 L C 1.027 177.889 176.870 -0.013 0.000 1.002 112 L CA -0.899 53.943 54.840 0.004 0.000 0.818 112 L CB 1.992 44.036 42.059 -0.025 0.000 1.298 112 L HN 0.227 nan 8.230 nan 0.000 0.420 113 S N 2.279 117.948 115.700 -0.052 0.000 2.552 113 S HA 0.099 4.569 4.470 -0.000 0.000 0.289 113 S C -1.654 172.930 174.600 -0.026 0.000 1.304 113 S CA -0.751 57.428 58.200 -0.036 0.000 1.063 113 S CB 0.703 63.865 63.200 -0.063 0.000 0.848 113 S HN 0.407 nan 8.310 nan 0.000 0.499 114 P HA 0.075 nan 4.420 nan 0.000 0.234 114 P C -0.203 177.097 177.300 -0.001 0.000 1.167 114 P CA 0.720 63.827 63.100 0.010 0.000 0.763 114 P CB 0.034 31.759 31.700 0.041 0.000 0.835 115 T N 0.430 114.973 114.554 -0.019 0.000 2.823 115 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 115 T C -0.192 174.437 174.700 -0.118 0.000 0.998 115 T CA -0.482 61.589 62.100 -0.049 0.000 0.994 115 T CB 1.093 69.938 68.868 -0.039 0.000 0.960 115 T HN -0.178 nan 8.240 nan 0.000 0.448 116 L N 3.626 124.781 121.223 -0.114 0.000 2.297 116 L HA 0.422 4.762 4.340 -0.000 0.000 0.277 116 L C 0.637 177.402 176.870 -0.174 0.000 1.040 116 L CA -0.650 54.117 54.840 -0.122 0.000 0.867 116 L CB 0.448 42.469 42.059 -0.065 0.000 1.244 116 L HN 0.413 nan 8.230 nan 0.000 0.433 117 R N 4.085 124.410 120.500 -0.292 0.000 2.459 117 R HA 0.240 4.580 4.340 -0.000 0.000 0.301 117 R C -0.200 176.060 176.300 -0.067 0.000 1.286 117 R CA -0.110 55.779 56.100 -0.351 0.000 1.046 117 R CB -0.150 29.907 30.300 -0.405 0.000 1.071 117 R HN 0.538 nan 8.270 nan 0.000 0.512 118 L N 1.094 122.334 121.223 0.028 0.000 2.475 118 L HA 0.204 4.544 4.340 -0.000 0.000 0.250 118 L C 0.738 177.688 176.870 0.133 0.000 1.224 118 L CA -0.394 54.493 54.840 0.079 0.000 0.821 118 L CB 0.126 42.236 42.059 0.086 0.000 1.141 118 L HN 0.520 nan 8.230 nan 0.000 0.494 119 H N -0.298 118.788 119.070 0.027 0.000 2.533 119 H HA 0.366 4.922 4.556 -0.000 0.000 0.343 119 H C -2.467 172.877 175.328 0.027 0.000 1.160 119 H CA -1.947 54.115 56.048 0.024 0.000 1.218 119 H CB 1.989 31.756 29.762 0.008 0.000 1.566 119 H HN 0.232 nan 8.280 nan 0.000 0.522 120 P HA -0.008 nan 4.420 nan 0.000 0.265 120 P C -2.592 174.797 177.300 0.148 0.000 1.187 120 P CA -0.751 62.317 63.100 -0.052 0.000 0.766 120 P CB 0.102 31.682 31.700 -0.200 0.000 0.820 121 P HA -0.001 nan 4.420 nan 0.000 0.265 121 P C -0.360 176.981 177.300 0.068 0.000 1.222 121 P CA 0.261 63.413 63.100 0.085 0.000 0.767 121 P CB 0.455 32.198 31.700 0.071 0.000 0.801 122 R N 2.731 123.281 120.500 0.084 0.000 2.522 122 R HA 0.267 4.607 4.340 -0.000 0.000 0.284 122 R C 1.413 177.734 176.300 0.035 0.000 1.032 122 R CA 0.418 56.552 56.100 0.056 0.000 1.049 122 R CB -0.693 29.625 30.300 0.030 0.000 0.956 122 R HN 0.808 nan 8.270 nan 0.000 0.422 123 G N 1.148 109.962 108.800 0.023 0.000 2.179 123 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 123 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 123 G C 0.597 175.504 174.900 0.013 0.000 0.977 123 G CA 0.268 45.379 45.100 0.018 0.000 0.641 123 G HN 1.276 nan 8.290 nan 0.000 0.533 124 G N -0.589 108.207 108.800 -0.006 0.000 2.846 124 G HA2 0.228 4.188 3.960 -0.000 0.000 0.660 124 G HA3 0.228 4.188 3.960 -0.000 0.000 0.660 124 G C -0.070 174.845 174.900 0.025 0.000 1.464 124 G CA 0.514 45.580 45.100 -0.056 0.000 0.891 124 G HN 2.165 nan 8.290 nan 0.000 0.552 125 H N -1.249 117.847 119.070 0.044 0.000 2.669 125 H HA 0.652 5.208 4.556 -0.000 0.000 0.318 125 H C -0.243 175.111 175.328 0.044 0.000 1.429 125 H CA -0.335 55.743 56.048 0.050 0.000 1.460 125 H CB 1.513 31.311 29.762 0.061 0.000 1.784 125 H HN 0.323 nan 8.280 nan 0.000 0.750 126 D N 0.118 120.653 120.400 0.225 0.000 2.413 126 D HA 0.189 4.829 4.640 -0.000 0.000 0.237 126 D C 0.646 176.994 176.300 0.081 0.000 1.171 126 D CA 0.981 55.050 54.000 0.115 0.000 0.839 126 D CB -0.300 40.522 40.800 0.037 0.000 0.950 126 D HN 0.835 nan 8.370 nan 0.000 0.499 127 G N 0.254 109.134 108.800 0.133 0.000 2.721 127 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 127 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 127 G C 0.291 175.089 174.900 -0.171 0.000 1.236 127 G CA -0.353 44.775 45.100 0.047 0.000 0.786 127 G HN 0.348 nan 8.290 nan 0.000 0.616 128 V N -2.017 117.826 119.914 -0.117 0.000 2.982 128 V HA 0.559 4.679 4.120 -0.000 0.000 0.368 128 V C 1.078 177.084 176.094 -0.148 0.000 1.350 128 V CA 0.650 62.860 62.300 -0.151 0.000 1.251 128 V CB 0.133 31.901 31.823 -0.091 0.000 1.284 128 V HN 0.679 nan 8.190 nan 0.000 0.533 129 K N -0.227 120.058 120.400 -0.193 0.000 2.402 129 K HA 0.383 4.703 4.320 -0.000 0.000 0.204 129 K C -0.322 175.901 176.600 -0.627 0.000 1.056 129 K CA -0.168 55.892 56.287 -0.377 0.000 1.069 129 K CB 0.523 32.774 32.500 -0.415 0.000 0.888 129 K HN 0.579 nan 8.250 nan 0.000 0.546 130 H N -0.035 118.992 119.070 -0.071 0.000 2.961 130 H HA 0.271 4.827 4.556 -0.000 0.000 0.371 130 H C -2.714 172.568 175.328 -0.076 0.000 1.190 130 H CA -1.966 54.042 56.048 -0.067 0.000 1.138 130 H CB 2.099 31.828 29.762 -0.054 0.000 1.816 130 H HN -0.126 nan 8.280 nan 0.000 0.551 131 P HA 0.066 nan 4.420 nan 0.000 0.279 131 P C 0.885 178.158 177.300 -0.044 0.000 1.282 131 P CA -0.416 62.683 63.100 -0.002 0.000 0.788 131 P CB 1.521 33.218 31.700 -0.004 0.000 1.139 132 V N 0.577 120.423 119.914 -0.114 0.000 2.295 132 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 132 V C 2.251 178.261 176.094 -0.139 0.000 1.049 132 V CA 1.992 64.171 62.300 -0.203 0.000 1.024 132 V CB -1.493 30.107 31.823 -0.371 0.000 0.648 132 V HN 0.552 nan 8.190 nan 0.000 0.447 133 K N -0.001 120.336 120.400 -0.106 0.000 2.589 133 K HA -0.122 4.198 4.320 -0.000 0.000 0.195 133 K C 1.175 177.730 176.600 -0.074 0.000 1.040 133 K CA 0.891 57.128 56.287 -0.082 0.000 0.950 133 K CB -0.116 32.347 32.500 -0.061 0.000 0.781 133 K HN 0.579 nan 8.250 nan 0.000 0.486 134 E N -0.880 119.274 120.200 -0.076 0.000 2.693 134 E HA 0.085 4.435 4.350 -0.000 0.000 0.214 134 E C 0.484 177.008 176.600 -0.127 0.000 0.990 134 E CA 0.022 56.361 56.400 -0.101 0.000 1.047 134 E CB 1.125 30.774 29.700 -0.085 0.000 1.039 134 E HN 0.385 nan 8.360 nan 0.000 0.475 135 G N 0.861 109.604 108.800 -0.096 0.000 2.225 135 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 135 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 135 G C 0.699 175.572 174.900 -0.044 0.000 0.988 135 G CA -0.021 45.031 45.100 -0.080 0.000 0.625 135 G HN 0.485 nan 8.290 nan 0.000 0.527 136 G N -0.956 107.835 108.800 -0.016 0.000 2.489 136 G HA2 0.451 4.411 3.960 -0.000 0.000 0.271 136 G HA3 0.451 4.411 3.960 -0.000 0.000 0.271 136 G C 0.546 175.420 174.900 -0.044 0.000 1.427 136 G CA 0.949 46.063 45.100 0.025 0.000 1.057 136 G HN 0.668 nan 8.290 nan 0.000 0.532 137 Q N -1.774 117.991 119.800 -0.059 0.000 2.103 137 Q HA 0.333 4.673 4.340 -0.000 0.000 0.219 137 Q C 0.077 176.123 176.000 0.077 0.000 0.784 137 Q CA -0.089 55.696 55.803 -0.030 0.000 1.014 137 Q CB 0.119 28.776 28.738 -0.135 0.000 1.183 137 Q HN 0.403 nan 8.270 nan 0.000 0.469 138 L N -0.129 121.111 121.223 0.029 0.000 2.360 138 L HA 0.813 5.153 4.340 -0.000 0.000 0.271 138 L C 0.791 177.737 176.870 0.127 0.000 1.057 138 L CA -0.112 54.769 54.840 0.068 0.000 0.803 138 L CB 1.305 43.349 42.059 -0.026 0.000 1.207 138 L HN 0.301 nan 8.230 nan 0.000 0.445 139 G N 1.457 110.373 108.800 0.193 0.000 2.627 139 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 139 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 139 G C -0.740 174.114 174.900 -0.077 0.000 1.331 139 G CA -0.558 44.666 45.100 0.207 0.000 0.891 139 G HN 0.705 nan 8.290 nan 0.000 0.539 140 K N 0.442 120.537 120.400 -0.508 0.000 2.382 140 K HA 0.451 4.771 4.320 -0.000 0.000 0.275 140 K C 0.266 176.698 176.600 -0.280 0.000 1.009 140 K CA -0.016 55.623 56.287 -1.081 0.000 0.970 140 K CB 0.047 32.086 32.500 -0.768 0.000 0.934 140 K HN 0.626 nan 8.250 nan 0.000 0.479 141 H N 1.246 119.991 119.070 -0.542 0.000 2.855 141 H HA 0.204 4.760 4.556 0.000 0.000 0.363 141 H C -0.716 174.499 175.328 -0.188 0.000 1.185 141 H CA -1.324 54.561 56.048 -0.271 0.000 1.174 141 H CB 1.605 31.252 29.762 -0.192 0.000 1.857 141 H HN 0.637 nan 8.280 nan 0.000 0.565 142 D N 0.107 120.513 120.400 0.011 0.000 2.377 142 D HA 0.020 4.660 4.640 -0.000 0.000 0.245 142 D C 0.919 177.237 176.300 0.029 0.000 1.196 142 D CA -0.048 53.953 54.000 0.002 0.000 0.962 142 D CB 1.283 42.077 40.800 -0.010 0.000 1.127 142 D HN 0.504 nan 8.370 nan 0.000 0.471 143 T N 0.306 114.876 114.554 0.027 0.000 2.720 143 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 143 T C 1.619 176.338 174.700 0.031 0.000 1.037 143 T CA 1.441 63.560 62.100 0.032 0.000 1.144 143 T CB -0.061 68.823 68.868 0.028 0.000 0.864 143 T HN 0.510 nan 8.240 nan 0.000 0.444 144 E N 0.350 120.564 120.200 0.024 0.000 2.204 144 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 144 E C 2.292 178.914 176.600 0.036 0.000 0.989 144 E CA 1.017 57.431 56.400 0.023 0.000 0.824 144 E CB -0.374 29.334 29.700 0.012 0.000 0.756 144 E HN 0.513 nan 8.360 nan 0.000 0.477 145 G N 1.621 110.450 108.800 0.048 0.000 2.464 145 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 145 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 145 G C 1.542 176.547 174.900 0.175 0.000 1.218 145 G CA 0.600 45.760 45.100 0.101 0.000 0.794 145 G HN 0.203 nan 8.290 nan 0.000 0.542 146 I N 1.792 122.434 120.570 0.121 0.000 2.151 146 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 146 I C 2.365 178.500 176.117 0.029 0.000 1.080 146 I CA 1.575 62.881 61.300 0.011 0.000 1.339 146 I CB -0.979 37.000 38.000 -0.035 0.000 1.039 146 I HN 0.133 nan 8.210 nan 0.000 0.409 147 D N 0.999 121.420 120.400 0.035 0.000 2.126 147 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 147 D C 1.849 178.170 176.300 0.036 0.000 1.001 147 D CA 1.541 55.559 54.000 0.030 0.000 0.841 147 D CB -0.247 40.569 40.800 0.027 0.000 0.949 147 D HN 0.348 nan 8.370 nan 0.000 0.446 148 D N -0.188 120.240 120.400 0.047 0.000 2.092 148 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 148 D C 2.193 178.527 176.300 0.057 0.000 0.994 148 D CA 0.520 54.549 54.000 0.048 0.000 0.828 148 D CB -0.507 40.325 40.800 0.053 0.000 0.963 148 D HN 0.129 nan 8.370 nan 0.000 0.450 149 L N 1.088 122.357 121.223 0.075 0.000 1.970 149 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 149 L C 2.430 179.334 176.870 0.056 0.000 1.071 149 L CA 1.507 56.394 54.840 0.079 0.000 0.751 149 L CB -0.782 41.322 42.059 0.074 0.000 0.889 149 L HN 0.022 nan 8.230 nan 0.000 0.432 150 L N -0.842 120.402 121.223 0.035 0.000 2.079 150 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 150 L C 2.482 179.368 176.870 0.027 0.000 1.081 150 L CA 1.665 56.522 54.840 0.028 0.000 0.752 150 L CB -0.621 41.447 42.059 0.015 0.000 0.896 150 L HN 0.405 nan 8.230 nan 0.000 0.433 151 E N -0.248 119.968 120.200 0.025 0.000 2.208 151 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 151 E C 2.177 178.787 176.600 0.017 0.000 0.988 151 E CA 0.851 57.261 56.400 0.016 0.000 0.828 151 E CB -0.017 29.692 29.700 0.015 0.000 0.763 151 E HN 0.474 nan 8.360 nan 0.000 0.478 152 A N 0.260 123.100 122.820 0.034 0.000 2.067 152 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 152 A C 1.784 179.401 177.584 0.055 0.000 1.156 152 A CA 0.658 52.719 52.037 0.040 0.000 0.683 152 A CB 0.000 19.034 19.000 0.056 0.000 0.808 152 A HN 0.133 nan 8.150 nan 0.000 0.455 153 M N -0.192 119.447 119.600 0.065 0.000 2.475 153 M HA 0.148 4.628 4.480 -0.000 0.000 0.283 153 M C 0.942 177.281 176.300 0.064 0.000 1.165 153 M CA -0.265 55.095 55.300 0.100 0.000 0.976 153 M CB -0.004 32.658 32.600 0.103 0.000 1.428 153 M HN 0.419 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.508 120.500 0.013 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 154 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535