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 1vql_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 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.224 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.161 0.000 1.302 2 H N 1.856 120.914 119.070 -0.020 0.000 2.533 2 H HA 0.836 5.392 4.556 -0.000 0.000 0.343 2 H C -0.069 175.274 175.328 0.025 0.000 1.160 2 H CA -0.635 55.442 56.048 0.049 0.000 1.218 2 H CB 1.938 31.791 29.762 0.151 0.000 1.566 2 H HN 0.744 nan 8.280 nan 0.000 0.522 3 A N 3.364 126.299 122.820 0.192 0.000 2.260 3 A HA 0.419 4.739 4.320 -0.000 0.000 0.314 3 A C -0.758 176.895 177.584 0.115 0.000 1.257 3 A CA -0.567 51.528 52.037 0.097 0.000 0.871 3 A CB 0.241 19.271 19.000 0.049 0.000 1.166 3 A HN 0.567 nan 8.150 nan 0.000 0.522 4 L N 3.299 124.576 121.223 0.090 0.000 2.307 4 L HA 0.577 4.917 4.340 -0.000 0.000 0.284 4 L C -1.005 175.909 176.870 0.073 0.000 1.023 4 L CA -0.707 54.191 54.840 0.096 0.000 0.810 4 L CB 1.861 43.959 42.059 0.064 0.000 1.231 4 L HN 0.455 nan 8.230 nan 0.000 0.423 5 V N 3.488 123.446 119.914 0.074 0.000 2.525 5 V HA 0.225 4.345 4.120 -0.000 0.000 0.299 5 V C -0.166 175.979 176.094 0.084 0.000 1.034 5 V CA -0.690 61.653 62.300 0.072 0.000 0.863 5 V CB 1.679 33.529 31.823 0.045 0.000 0.999 5 V HN 0.753 nan 8.190 nan 0.000 0.423 6 Q N 3.685 123.543 119.800 0.096 0.000 2.297 6 Q HA 0.372 4.712 4.340 -0.000 0.000 0.267 6 Q C -0.075 175.985 176.000 0.100 0.000 1.006 6 Q CA 0.143 56.004 55.803 0.096 0.000 0.896 6 Q CB 0.840 29.621 28.738 0.072 0.000 1.186 6 Q HN 0.809 nan 8.270 nan 0.000 0.392 7 L N 3.173 124.458 121.223 0.103 0.000 2.817 7 L HA 0.360 4.700 4.340 -0.000 0.000 0.248 7 L C 0.209 177.149 176.870 0.116 0.000 1.133 7 L CA -0.052 54.847 54.840 0.098 0.000 0.935 7 L CB 0.444 42.514 42.059 0.020 0.000 1.266 7 L HN 0.530 nan 8.230 nan 0.000 0.535 8 R N 0.411 121.000 120.500 0.147 0.000 2.480 8 R HA 0.483 4.823 4.340 -0.000 0.000 0.306 8 R C 0.154 176.550 176.300 0.160 0.000 0.958 8 R CA -0.517 55.693 56.100 0.184 0.000 0.861 8 R CB 1.993 32.467 30.300 0.290 0.000 1.171 8 R HN -0.004 nan 8.270 nan 0.000 0.445 9 G N 0.874 109.735 108.800 0.102 0.000 2.732 9 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.244 9 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.244 9 G C 0.776 175.672 174.900 -0.008 0.000 1.226 9 G CA -0.261 44.863 45.100 0.041 0.000 0.860 9 G HN 0.858 nan 8.290 nan 0.000 0.583 10 E N -1.208 118.961 120.200 -0.052 0.000 2.274 10 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 10 E C 0.642 177.187 176.600 -0.092 0.000 0.996 10 E CA 0.091 56.429 56.400 -0.104 0.000 0.840 10 E CB -0.109 29.535 29.700 -0.094 0.000 0.772 10 E HN 0.123 nan 8.360 nan 0.000 0.491 11 V N 3.359 123.244 119.914 -0.048 0.000 2.458 11 V HA -0.068 4.052 4.120 -0.000 0.000 0.287 11 V C 0.159 176.228 176.094 -0.042 0.000 1.009 11 V CA 0.448 62.724 62.300 -0.040 0.000 1.091 11 V CB -0.224 31.588 31.823 -0.018 0.000 0.960 11 V HN 0.471 nan 8.190 nan 0.000 0.476 12 N N 1.085 119.745 118.700 -0.065 0.000 2.984 12 N HA -0.175 4.565 4.740 -0.000 0.000 0.227 12 N C 0.009 175.433 175.510 -0.142 0.000 0.903 12 N CA 1.481 54.483 53.050 -0.081 0.000 0.995 12 N CB -0.897 37.566 38.487 -0.040 0.000 1.065 12 N HN 0.902 nan 8.380 nan 0.000 0.585 13 M N 0.113 119.593 119.600 -0.200 0.000 2.274 13 M HA 0.346 4.826 4.480 -0.000 0.000 0.344 13 M C 0.333 176.457 176.300 -0.292 0.000 1.161 13 M CA -0.326 54.752 55.300 -0.371 0.000 1.126 13 M CB 0.860 33.001 32.600 -0.765 0.000 1.522 13 M HN -0.039 nan 8.290 nan 0.000 0.461 14 H N 2.664 121.628 119.070 -0.176 0.000 3.115 14 H HA -0.026 4.530 4.556 -0.000 0.000 0.324 14 H C 0.808 176.055 175.328 -0.134 0.000 1.007 14 H CA 0.863 56.846 56.048 -0.108 0.000 1.385 14 H CB 0.619 30.346 29.762 -0.058 0.000 1.351 14 H HN 0.858 nan 8.280 nan 0.000 0.592 15 T N 1.980 116.565 114.554 0.051 0.000 2.746 15 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 15 T C 1.488 176.174 174.700 -0.024 0.000 1.039 15 T CA 1.562 63.655 62.100 -0.011 0.000 1.142 15 T CB -0.071 68.796 68.868 -0.002 0.000 0.866 15 T HN 0.701 nan 8.240 nan 0.000 0.444 16 D N 1.221 121.615 120.400 -0.009 0.000 2.219 16 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 16 D C 1.876 178.151 176.300 -0.043 0.000 0.970 16 D CA 0.659 54.639 54.000 -0.033 0.000 0.851 16 D CB -0.624 40.149 40.800 -0.046 0.000 0.943 16 D HN 0.411 nan 8.370 nan 0.000 0.488 17 I N -0.119 120.429 120.570 -0.038 0.000 2.500 17 I HA -0.145 4.025 4.170 -0.000 0.000 0.252 17 I C 2.698 178.737 176.117 -0.129 0.000 1.142 17 I CA 0.585 61.842 61.300 -0.071 0.000 1.451 17 I CB -0.275 37.669 38.000 -0.093 0.000 1.093 17 I HN 0.029 nan 8.210 nan 0.000 0.430 18 Q N 0.843 120.557 119.800 -0.144 0.000 2.172 18 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 18 Q C 1.462 177.395 176.000 -0.111 0.000 0.964 18 Q CA 1.395 57.107 55.803 -0.151 0.000 0.855 18 Q CB 0.217 28.870 28.738 -0.141 0.000 0.918 18 Q HN 0.417 nan 8.270 nan 0.000 0.444 19 D N -0.605 119.746 120.400 -0.081 0.000 2.224 19 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 19 D C 1.654 177.910 176.300 -0.072 0.000 0.965 19 D CA 1.205 55.166 54.000 -0.065 0.000 0.852 19 D CB -0.150 40.621 40.800 -0.047 0.000 0.947 19 D HN 0.208 nan 8.370 nan 0.000 0.494 20 T N 1.107 115.617 114.554 -0.074 0.000 2.777 20 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 20 T C 2.215 176.868 174.700 -0.078 0.000 1.040 20 T CA 0.497 62.555 62.100 -0.069 0.000 1.141 20 T CB -0.210 68.624 68.868 -0.057 0.000 0.868 20 T HN 0.121 nan 8.240 nan 0.000 0.444 21 L N 0.728 121.894 121.223 -0.096 0.000 2.012 21 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 21 L C 2.773 179.533 176.870 -0.184 0.000 1.073 21 L CA 1.558 56.330 54.840 -0.114 0.000 0.748 21 L CB -0.587 41.398 42.059 -0.123 0.000 0.891 21 L HN 0.348 nan 8.230 nan 0.000 0.431 22 E N -0.289 119.777 120.200 -0.223 0.000 2.118 22 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 22 E C 2.258 178.757 176.600 -0.169 0.000 0.992 22 E CA 1.303 57.504 56.400 -0.331 0.000 0.804 22 E CB -0.140 29.472 29.700 -0.146 0.000 0.741 22 E HN 0.502 nan 8.360 nan 0.000 0.458 23 M N 0.219 119.767 119.600 -0.087 0.000 2.296 23 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 23 M C 1.627 177.915 176.300 -0.020 0.000 1.064 23 M CA 1.023 56.299 55.300 -0.041 0.000 1.109 23 M CB 0.051 32.620 32.600 -0.052 0.000 1.396 23 M HN 0.085 nan 8.290 nan 0.000 0.430 24 L N 0.537 121.739 121.223 -0.034 0.000 2.645 24 L HA 0.062 4.402 4.340 -0.000 0.000 0.234 24 L C 0.177 177.045 176.870 -0.004 0.000 1.165 24 L CA -0.189 54.665 54.840 0.024 0.000 0.944 24 L CB -0.587 41.488 42.059 0.028 0.000 1.149 24 L HN 0.421 nan 8.230 nan 0.000 0.446 25 N N 0.996 119.665 118.700 -0.051 0.000 2.741 25 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 25 N C -0.031 175.419 175.510 -0.100 0.000 1.112 25 N CA 1.195 54.229 53.050 -0.027 0.000 0.750 25 N CB -1.285 37.249 38.487 0.079 0.000 1.119 25 N HN 0.551 nan 8.380 nan 0.000 0.561 26 I N -2.021 118.390 120.570 -0.265 0.000 2.378 26 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 26 I C 0.310 176.182 176.117 -0.408 0.000 0.992 26 I CA -0.562 60.656 61.300 -0.136 0.000 1.154 26 I CB 1.194 39.183 38.000 -0.019 0.000 1.315 26 I HN -0.052 nan 8.210 nan 0.000 0.448 27 H N 4.559 123.620 119.070 -0.014 0.000 2.916 27 H HA 0.467 5.023 4.556 -0.000 0.000 0.262 27 H C -0.752 174.171 175.328 -0.675 0.000 1.178 27 H CA -0.299 55.579 56.048 -0.283 0.000 1.090 27 H CB 0.246 29.830 29.762 -0.296 0.000 1.657 27 H HN 0.572 nan 8.280 nan 0.000 0.601 28 H N -0.886 118.064 119.070 -0.200 0.000 3.017 28 H HA 0.244 4.799 4.556 -0.000 0.000 0.346 28 H C -0.578 174.582 175.328 -0.280 0.000 1.286 28 H CA -0.871 54.942 56.048 -0.392 0.000 1.120 28 H CB 1.650 30.868 29.762 -0.907 0.000 1.860 28 H HN -0.119 nan 8.280 nan 0.000 0.542 29 V N 2.233 122.129 119.914 -0.030 0.000 2.715 29 V HA -0.041 4.079 4.120 -0.000 0.000 0.299 29 V C 0.619 176.745 176.094 0.054 0.000 1.054 29 V CA 0.247 62.562 62.300 0.024 0.000 1.077 29 V CB 0.456 32.303 31.823 0.040 0.000 0.972 29 V HN 0.895 nan 8.190 nan 0.000 0.484 30 N N 0.684 119.452 118.700 0.114 0.000 2.965 30 N HA -0.182 4.558 4.740 -0.000 0.000 0.232 30 N C 0.131 175.798 175.510 0.262 0.000 0.913 30 N CA 1.185 54.331 53.050 0.160 0.000 0.981 30 N CB -1.496 37.071 38.487 0.134 0.000 1.077 30 N HN 0.905 nan 8.380 nan 0.000 0.589 31 H N -0.346 118.774 119.070 0.084 0.000 2.646 31 H HA 0.431 4.987 4.556 -0.000 0.000 0.325 31 H C 0.132 175.493 175.328 0.056 0.000 1.075 31 H CA -0.134 55.962 56.048 0.079 0.000 1.421 31 H CB 1.318 31.152 29.762 0.121 0.000 1.461 31 H HN 0.293 nan 8.280 nan 0.000 0.525 32 C N 3.687 123.053 119.300 0.110 0.000 2.493 32 C HA 0.593 5.053 4.460 -0.000 0.000 0.326 32 C C 0.194 175.205 174.990 0.035 0.000 1.200 32 C CA -0.089 58.967 59.018 0.064 0.000 1.739 32 C CB 1.428 29.191 27.740 0.039 0.000 2.300 32 C HN 0.852 nan 8.230 nan 0.000 0.500 33 T N 3.680 118.255 114.554 0.034 0.000 2.883 33 T HA 0.681 5.031 4.350 -0.000 0.000 0.296 33 T C -1.587 173.117 174.700 0.006 0.000 1.117 33 T CA -0.460 61.651 62.100 0.017 0.000 1.006 33 T CB 1.095 69.980 68.868 0.028 0.000 1.191 33 T HN 0.695 nan 8.240 nan 0.000 0.508 34 L N 2.869 124.080 121.223 -0.021 0.000 2.325 34 L HA 0.790 5.130 4.340 -0.000 0.000 0.281 34 L C -0.402 176.399 176.870 -0.115 0.000 1.004 34 L CA -1.155 53.657 54.840 -0.047 0.000 0.823 34 L CB 1.710 43.735 42.059 -0.056 0.000 1.236 34 L HN 0.404 nan 8.230 nan 0.000 0.415 35 V N 3.841 123.666 119.914 -0.147 0.000 2.540 35 V HA 0.668 4.788 4.120 -0.000 0.000 0.302 35 V C -2.492 173.353 176.094 -0.415 0.000 1.035 35 V CA -2.172 59.908 62.300 -0.368 0.000 0.873 35 V CB 2.293 33.945 31.823 -0.285 0.000 0.992 35 V HN 0.475 nan 8.190 nan 0.000 0.428 36 P HA 0.189 nan 4.420 nan 0.000 0.269 36 P C -0.674 176.447 177.300 -0.299 0.000 1.215 36 P CA 0.124 62.991 63.100 -0.389 0.000 0.780 36 P CB 0.314 31.801 31.700 -0.355 0.000 0.898 37 E N 0.995 121.075 120.200 -0.199 0.000 1.964 37 E HA 0.151 4.501 4.350 -0.000 0.000 0.264 37 E C -0.310 176.275 176.600 -0.025 0.000 1.120 37 E CA -0.049 56.273 56.400 -0.131 0.000 1.061 37 E CB -0.119 29.450 29.700 -0.219 0.000 1.190 37 E HN 0.399 nan 8.360 nan 0.000 0.459 38 T N 0.432 115.027 114.554 0.067 0.000 2.948 38 T HA 0.095 4.445 4.350 -0.000 0.000 0.285 38 T C 0.836 175.594 174.700 0.097 0.000 1.019 38 T CA -0.824 61.338 62.100 0.103 0.000 1.013 38 T CB 1.365 70.348 68.868 0.191 0.000 1.117 38 T HN 0.180 nan 8.240 nan 0.000 0.533 39 D N 0.901 121.336 120.400 0.059 0.000 2.144 39 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 39 D C 2.177 178.491 176.300 0.023 0.000 0.978 39 D CA 1.124 55.146 54.000 0.037 0.000 0.833 39 D CB -0.304 40.508 40.800 0.020 0.000 0.961 39 D HN 0.564 nan 8.370 nan 0.000 0.470 40 A N 0.332 123.156 122.820 0.007 0.000 1.858 40 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 40 A C 2.071 179.588 177.584 -0.112 0.000 1.190 40 A CA 1.142 53.134 52.037 -0.076 0.000 0.617 40 A CB -1.136 17.782 19.000 -0.137 0.000 0.827 40 A HN 0.239 nan 8.150 nan 0.000 0.443 41 Y N -0.668 119.615 120.300 -0.028 0.000 2.293 41 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 41 Y C 2.588 178.460 175.900 -0.047 0.000 1.137 41 Y CA 1.587 59.665 58.100 -0.037 0.000 1.202 41 Y CB -0.164 38.275 38.460 -0.034 0.000 0.990 41 Y HN 0.275 nan 8.280 nan 0.000 0.537 42 R N 0.078 120.645 120.500 0.113 0.000 2.083 42 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 42 R C 2.489 178.792 176.300 0.004 0.000 1.137 42 R CA 1.491 57.625 56.100 0.056 0.000 0.951 42 R CB -0.771 29.564 30.300 0.059 0.000 0.851 42 R HN 0.435 nan 8.270 nan 0.000 0.434 43 G N 0.623 109.420 108.800 -0.006 0.000 2.418 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 43 G C 1.461 176.337 174.900 -0.040 0.000 1.158 43 G CA 0.909 45.994 45.100 -0.024 0.000 0.771 43 G HN 0.231 nan 8.290 nan 0.000 0.545 44 M N 0.650 120.220 119.600 -0.051 0.000 2.065 44 M HA -0.118 4.362 4.480 -0.000 0.000 0.259 44 M C 2.868 179.129 176.300 -0.066 0.000 1.069 44 M CA 1.969 57.235 55.300 -0.056 0.000 1.110 44 M CB -0.719 31.842 32.600 -0.065 0.000 1.328 44 M HN 0.250 nan 8.290 nan 0.000 0.405 45 V N -1.622 118.229 119.914 -0.104 0.000 2.427 45 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 45 V C 2.436 178.387 176.094 -0.238 0.000 1.051 45 V CA 1.649 63.797 62.300 -0.253 0.000 1.048 45 V CB -1.779 29.740 31.823 -0.506 0.000 0.666 45 V HN 0.394 nan 8.190 nan 0.000 0.456 46 A N 0.510 123.244 122.820 -0.143 0.000 1.940 46 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 46 A C 2.425 180.006 177.584 -0.006 0.000 1.176 46 A CA 2.280 54.286 52.037 -0.053 0.000 0.631 46 A CB -0.630 18.362 19.000 -0.013 0.000 0.814 46 A HN 0.639 nan 8.150 nan 0.000 0.446 47 K N -0.472 119.922 120.400 -0.010 0.000 2.155 47 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 47 K C 0.998 177.645 176.600 0.078 0.000 1.052 47 K CA 1.359 57.661 56.287 0.025 0.000 0.948 47 K CB -0.031 32.469 32.500 0.000 0.000 0.728 47 K HN 0.261 nan 8.250 nan 0.000 0.448 48 V N 2.153 122.102 119.914 0.059 0.000 3.596 48 V HA -0.068 4.052 4.120 -0.000 0.000 0.289 48 V C 1.654 177.852 176.094 0.174 0.000 1.336 48 V CA 0.242 62.627 62.300 0.142 0.000 1.137 48 V CB -0.278 31.583 31.823 0.064 0.000 0.966 48 V HN 0.427 nan 8.190 nan 0.000 0.428 49 N N 1.897 120.661 118.700 0.107 0.000 2.133 49 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 49 N C 1.175 176.753 175.510 0.113 0.000 1.012 49 N CA 2.106 55.241 53.050 0.142 0.000 0.871 49 N CB 0.071 38.635 38.487 0.129 0.000 1.011 49 N HN 0.545 nan 8.380 nan 0.000 0.435 50 D N -1.364 119.045 120.400 0.016 0.000 2.349 50 D HA -0.017 4.623 4.640 -0.000 0.000 0.215 50 D C 0.315 176.281 176.300 -0.556 0.000 1.016 50 D CA 0.329 54.159 54.000 -0.284 0.000 0.870 50 D CB -0.031 40.497 40.800 -0.453 0.000 0.917 50 D HN 0.366 nan 8.370 nan 0.000 0.524 51 F N 0.242 120.214 119.950 0.037 0.000 2.688 51 F HA 0.223 4.750 4.527 -0.000 0.000 0.310 51 F C 0.449 176.268 175.800 0.032 0.000 1.098 51 F CA -0.340 57.673 58.000 0.022 0.000 1.228 51 F CB 0.908 39.914 39.000 0.009 0.000 1.042 51 F HN -0.287 nan 8.300 nan 0.000 0.557 52 V N -0.315 119.704 119.914 0.175 0.000 3.105 52 V HA 0.907 5.027 4.120 -0.000 0.000 0.311 52 V C -1.356 174.832 176.094 0.156 0.000 1.287 52 V CA -0.991 61.404 62.300 0.160 0.000 1.066 52 V CB 2.186 34.111 31.823 0.171 0.000 1.105 52 V HN -0.074 nan 8.190 nan 0.000 0.462 53 A N 2.036 124.934 122.820 0.130 0.000 2.381 53 A HA 0.914 5.234 4.320 -0.000 0.000 0.299 53 A C -1.212 176.394 177.584 0.038 0.000 1.049 53 A CA -0.342 51.696 52.037 0.002 0.000 0.715 53 A CB 1.116 20.007 19.000 -0.182 0.000 1.222 53 A HN 1.512 nan 8.150 nan 0.000 0.428 54 F N 0.471 120.324 119.950 -0.162 0.000 2.685 54 F HA 0.972 5.499 4.527 -0.000 0.000 0.315 54 F C 0.111 175.796 175.800 -0.192 0.000 1.126 54 F CA -0.328 57.578 58.000 -0.157 0.000 0.950 54 F CB 1.315 40.250 39.000 -0.110 0.000 1.360 54 F HN 1.406 nan 8.300 nan 0.000 0.469 55 G N 0.493 109.231 108.800 -0.102 0.000 2.320 55 G HA2 0.337 4.297 3.960 -0.000 0.000 0.297 55 G HA3 0.337 4.297 3.960 -0.000 0.000 0.297 55 G C -2.373 172.613 174.900 0.144 0.000 1.344 55 G CA -0.887 44.101 45.100 -0.187 0.000 0.851 55 G HN 1.071 nan 8.290 nan 0.000 0.567 56 E N 1.154 121.503 120.200 0.248 0.000 2.167 56 E HA 0.562 4.912 4.350 -0.000 0.000 0.284 56 E C -2.118 174.536 176.600 0.090 0.000 1.016 56 E CA -1.813 54.721 56.400 0.223 0.000 0.817 56 E CB 1.731 31.549 29.700 0.197 0.000 1.080 56 E HN 0.277 nan 8.360 nan 0.000 0.397 57 P HA 0.077 nan 4.420 nan 0.000 0.281 57 P C -0.695 176.621 177.300 0.026 0.000 1.264 57 P CA -0.578 62.541 63.100 0.031 0.000 0.824 57 P CB 1.378 33.090 31.700 0.019 0.000 1.092 58 S N 0.045 115.760 115.700 0.024 0.000 2.603 58 S HA 0.060 4.530 4.470 -0.000 0.000 0.268 58 S C 1.459 176.075 174.600 0.027 0.000 1.317 58 S CA -0.138 58.078 58.200 0.027 0.000 1.012 58 S CB 0.776 63.992 63.200 0.025 0.000 0.926 58 S HN 0.509 nan 8.310 nan 0.000 0.539 59 Q N 0.959 120.782 119.800 0.039 0.000 2.077 59 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 59 Q C 1.809 177.831 176.000 0.036 0.000 0.989 59 Q CA 2.383 58.216 55.803 0.050 0.000 0.853 59 Q CB -0.387 28.401 28.738 0.083 0.000 0.907 59 Q HN 0.874 nan 8.270 nan 0.000 0.418 60 E N -0.649 119.569 120.200 0.031 0.000 2.051 60 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 60 E C 2.122 178.731 176.600 0.016 0.000 0.991 60 E CA 1.708 58.121 56.400 0.022 0.000 0.799 60 E CB -0.289 29.422 29.700 0.019 0.000 0.748 60 E HN 0.425 nan 8.360 nan 0.000 0.449 61 T N 2.202 116.764 114.554 0.014 0.000 2.684 61 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 61 T C 1.905 176.608 174.700 0.005 0.000 1.036 61 T CA 1.036 63.142 62.100 0.009 0.000 1.148 61 T CB -0.352 68.522 68.868 0.010 0.000 0.863 61 T HN 0.018 nan 8.240 nan 0.000 0.436 62 L N 1.389 122.615 121.223 0.006 0.000 2.079 62 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 62 L C 2.262 179.130 176.870 -0.003 0.000 1.081 62 L CA 1.800 56.639 54.840 -0.002 0.000 0.752 62 L CB -0.701 41.355 42.059 -0.006 0.000 0.896 62 L HN 0.287 nan 8.230 nan 0.000 0.433 63 E N -1.465 118.738 120.200 0.006 0.000 2.110 63 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 63 E C 1.926 178.528 176.600 0.003 0.000 0.988 63 E CA 1.637 58.041 56.400 0.008 0.000 0.804 63 E CB -0.082 29.628 29.700 0.018 0.000 0.745 63 E HN 0.551 nan 8.360 nan 0.000 0.458 64 T N 0.456 115.010 114.554 0.001 0.000 2.737 64 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 64 T C 2.054 176.747 174.700 -0.011 0.000 1.038 64 T CA 0.996 63.093 62.100 -0.004 0.000 1.144 64 T CB -0.195 68.671 68.868 -0.003 0.000 0.866 64 T HN -0.024 nan 8.240 nan 0.000 0.434 65 V N 1.552 121.460 119.914 -0.011 0.000 2.295 65 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 65 V C 2.517 178.595 176.094 -0.028 0.000 1.049 65 V CA 1.481 63.771 62.300 -0.017 0.000 1.024 65 V CB -0.681 31.134 31.823 -0.013 0.000 0.648 65 V HN 0.422 nan 8.190 nan 0.000 0.447 66 L N -0.085 121.122 121.223 -0.027 0.000 2.012 66 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 66 L C 2.738 179.583 176.870 -0.042 0.000 1.073 66 L CA 1.721 56.538 54.840 -0.037 0.000 0.748 66 L CB -0.816 41.228 42.059 -0.024 0.000 0.891 66 L HN 0.382 nan 8.230 nan 0.000 0.431 67 A N -1.089 121.717 122.820 -0.024 0.000 1.883 67 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 67 A C 2.426 179.988 177.584 -0.037 0.000 1.186 67 A CA 2.580 54.605 52.037 -0.020 0.000 0.624 67 A CB -0.910 18.087 19.000 -0.005 0.000 0.822 67 A HN 0.389 nan 8.150 nan 0.000 0.444 68 T N -2.466 112.066 114.554 -0.036 0.000 3.043 68 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 68 T C 1.552 176.222 174.700 -0.051 0.000 1.094 68 T CA 1.006 63.082 62.100 -0.040 0.000 1.127 68 T CB -0.136 68.712 68.868 -0.034 0.000 0.905 68 T HN 0.363 nan 8.240 nan 0.000 0.490 69 R N 0.158 120.622 120.500 -0.059 0.000 2.521 69 R HA 0.482 4.822 4.340 -0.000 0.000 0.289 69 R C 0.569 176.807 176.300 -0.104 0.000 0.936 69 R CA 0.018 56.075 56.100 -0.072 0.000 1.089 69 R CB -0.113 30.155 30.300 -0.053 0.000 1.348 69 R HN 0.314 nan 8.270 nan 0.000 0.536 70 A N 1.787 124.536 122.820 -0.118 0.000 2.445 70 A HA 0.279 4.599 4.320 -0.000 0.000 0.242 70 A C -0.134 177.313 177.584 -0.228 0.000 1.075 70 A CA 0.361 52.303 52.037 -0.158 0.000 0.777 70 A CB 0.430 19.335 19.000 -0.158 0.000 1.013 70 A HN 0.155 nan 8.150 nan 0.000 0.493 71 E N 1.506 121.561 120.200 -0.242 0.000 2.367 71 E HA 0.430 4.780 4.350 -0.000 0.000 0.273 71 E C -2.804 173.609 176.600 -0.312 0.000 0.903 71 E CA -1.991 54.243 56.400 -0.277 0.000 0.764 71 E CB 2.013 31.608 29.700 -0.175 0.000 1.252 71 E HN 0.411 nan 8.360 nan 0.000 0.446 72 P HA 0.028 nan 4.420 nan 0.000 0.274 72 P C 0.477 177.731 177.300 -0.076 0.000 1.246 72 P CA -0.419 62.550 63.100 -0.219 0.000 0.795 72 P CB 0.623 32.240 31.700 -0.138 0.000 1.006 73 L N 0.059 121.284 121.223 0.004 0.000 2.187 73 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 73 L C 0.659 177.532 176.870 0.005 0.000 1.100 73 L CA 2.023 56.872 54.840 0.015 0.000 0.765 73 L CB -0.633 41.453 42.059 0.046 0.000 0.904 73 L HN 0.432 nan 8.230 nan 0.000 0.437 74 E N -2.314 117.889 120.200 0.006 0.000 2.390 74 E HA 0.534 4.884 4.350 -0.000 0.000 0.277 74 E C -0.305 176.295 176.600 -0.001 0.000 0.939 74 E CA -0.201 56.200 56.400 0.003 0.000 0.769 74 E CB 1.770 31.479 29.700 0.017 0.000 1.251 74 E HN 0.021 nan 8.360 nan 0.000 0.450 75 G N 1.645 110.441 108.800 -0.007 0.000 2.712 75 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.683 75 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.683 75 G C -0.363 174.518 174.900 -0.030 0.000 1.320 75 G CA -0.197 44.900 45.100 -0.005 0.000 0.847 75 G HN 0.643 nan 8.290 nan 0.000 0.553 76 D N 0.325 120.712 120.400 -0.021 0.000 2.395 76 D HA 0.413 5.053 4.640 -0.000 0.000 0.213 76 D C 1.583 177.857 176.300 -0.044 0.000 1.110 76 D CA 0.809 54.786 54.000 -0.038 0.000 0.835 76 D CB 0.096 40.884 40.800 -0.020 0.000 0.965 76 D HN 1.025 nan 8.370 nan 0.000 0.505 77 A N 1.160 123.963 122.820 -0.027 0.000 2.566 77 A HA -0.028 4.292 4.320 -0.000 0.000 0.245 77 A C 0.401 177.913 177.584 -0.121 0.000 1.056 77 A CA 0.097 52.135 52.037 0.002 0.000 0.757 77 A CB 0.115 19.192 19.000 0.130 0.000 0.979 77 A HN 0.109 nan 8.150 nan 0.000 0.508 78 D N 1.509 121.876 120.400 -0.054 0.000 2.423 78 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 78 D C -0.427 175.759 176.300 -0.190 0.000 1.142 78 D CA 0.361 54.304 54.000 -0.096 0.000 0.884 78 D CB 0.788 41.582 40.800 -0.011 0.000 1.199 78 D HN 0.166 nan 8.370 nan 0.000 0.438 79 V N 4.495 124.254 119.914 -0.258 0.000 2.313 79 V HA 0.300 4.420 4.120 -0.000 0.000 0.278 79 V C -0.285 175.797 176.094 -0.020 0.000 1.017 79 V CA -0.552 61.565 62.300 -0.304 0.000 0.823 79 V CB 1.010 32.517 31.823 -0.527 0.000 1.010 79 V HN 0.616 nan 8.190 nan 0.000 0.443 80 D N 1.695 122.191 120.400 0.159 0.000 2.714 80 D HA 0.340 4.980 4.640 -0.000 0.000 0.278 80 D C 0.594 177.021 176.300 0.212 0.000 1.102 80 D CA -0.767 53.320 54.000 0.145 0.000 1.108 80 D CB 0.747 41.616 40.800 0.114 0.000 1.444 80 D HN 0.116 nan 8.370 nan 0.000 0.568 81 D N -0.236 120.251 120.400 0.146 0.000 2.133 81 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 81 D C 1.410 177.797 176.300 0.145 0.000 0.997 81 D CA 1.424 55.507 54.000 0.138 0.000 0.840 81 D CB 0.105 40.959 40.800 0.090 0.000 0.947 81 D HN 0.703 nan 8.370 nan 0.000 0.452 82 E N -0.405 119.876 120.200 0.135 0.000 2.110 82 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 82 E C 2.098 178.773 176.600 0.125 0.000 0.988 82 E CA 0.787 57.248 56.400 0.100 0.000 0.804 82 E CB -0.179 29.573 29.700 0.087 0.000 0.745 82 E HN 0.353 nan 8.360 nan 0.000 0.458 83 W N 0.672 122.025 121.300 0.088 0.000 2.379 83 W HA -0.210 4.450 4.660 0.000 0.000 0.307 83 W C 2.030 178.665 176.519 0.192 0.000 1.200 83 W CA 1.776 59.227 57.345 0.177 0.000 1.297 83 W CB -0.373 29.174 29.460 0.144 0.000 1.140 83 W HN -0.089 nan 8.180 nan 0.000 0.507 84 V N 1.485 121.698 119.914 0.499 0.000 2.252 84 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 84 V C 2.466 178.624 176.094 0.106 0.000 1.056 84 V CA 2.481 65.011 62.300 0.384 0.000 1.022 84 V CB -1.972 30.051 31.823 0.333 0.000 0.641 84 V HN 0.355 nan 8.190 nan 0.000 0.445 85 A N -0.360 122.498 122.820 0.063 0.000 1.902 85 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 85 A C 2.046 179.549 177.584 -0.135 0.000 1.181 85 A CA 1.745 53.774 52.037 -0.012 0.000 0.623 85 A CB -0.464 18.537 19.000 0.000 0.000 0.818 85 A HN 0.667 nan 8.150 nan 0.000 0.443 86 E N -1.478 118.573 120.200 -0.248 0.000 2.494 86 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 86 E C 0.428 176.539 176.600 -0.816 0.000 1.074 86 E CA 0.252 56.374 56.400 -0.463 0.000 0.867 86 E CB 0.040 29.446 29.700 -0.490 0.000 0.924 86 E HN 0.723 nan 8.360 nan 0.000 0.502 87 H N -1.551 117.238 119.070 -0.468 0.000 3.899 87 H HA 0.185 4.741 4.556 -0.000 0.000 0.260 87 H C 0.344 175.490 175.328 -0.303 0.000 1.122 87 H CA 0.304 56.010 56.048 -0.571 0.000 1.165 87 H CB 1.230 30.171 29.762 -1.368 0.000 1.503 87 H HN -0.051 nan 8.280 nan 0.000 0.671 88 T N 0.582 115.104 114.554 -0.054 0.000 2.905 88 T HA 0.163 4.513 4.350 -0.000 0.000 0.283 88 T C 0.387 175.087 174.700 -0.000 0.000 1.031 88 T CA -0.613 61.540 62.100 0.089 0.000 1.002 88 T CB 1.801 70.852 68.868 0.305 0.000 1.200 88 T HN -0.036 nan 8.240 nan 0.000 0.560 89 D N 0.444 120.793 120.400 -0.085 0.000 2.344 89 D HA 0.170 4.810 4.640 -0.000 0.000 0.242 89 D C -0.573 175.231 176.300 -0.825 0.000 1.159 89 D CA 0.573 54.318 54.000 -0.425 0.000 0.859 89 D CB -0.196 40.301 40.800 -0.505 0.000 0.925 89 D HN 0.389 nan 8.370 nan 0.000 0.510 90 Y N -0.408 119.914 120.300 0.037 0.000 2.602 90 Y HA 0.232 4.782 4.550 -0.000 0.000 0.342 90 Y C 1.216 177.136 175.900 0.032 0.000 1.029 90 Y CA -1.166 56.962 58.100 0.047 0.000 1.080 90 Y CB 1.259 39.764 38.460 0.076 0.000 1.284 90 Y HN -0.329 nan 8.280 nan 0.000 0.485 91 D N -0.012 120.488 120.400 0.165 0.000 2.249 91 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 91 D C -0.109 176.256 176.300 0.107 0.000 0.962 91 D CA 1.358 55.413 54.000 0.092 0.000 0.860 91 D CB 0.206 41.043 40.800 0.062 0.000 0.955 91 D HN 0.698 nan 8.370 nan 0.000 0.505 92 D N -1.451 119.038 120.400 0.149 0.000 2.779 92 D HA 0.079 4.719 4.640 -0.000 0.000 0.331 92 D C 1.099 177.482 176.300 0.138 0.000 1.331 92 D CA -0.664 53.414 54.000 0.130 0.000 0.866 92 D CB 0.459 41.312 40.800 0.089 0.000 1.409 92 D HN -0.164 nan 8.370 nan 0.000 0.486 93 I N 0.372 121.008 120.570 0.109 0.000 2.151 93 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 93 I C 2.284 178.431 176.117 0.050 0.000 1.080 93 I CA 1.711 63.059 61.300 0.080 0.000 1.339 93 I CB -0.436 37.601 38.000 0.061 0.000 1.039 93 I HN 0.299 nan 8.210 nan 0.000 0.409 94 S N 0.866 116.601 115.700 0.057 0.000 2.374 94 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 94 S C 2.125 176.771 174.600 0.076 0.000 1.037 94 S CA 1.572 59.807 58.200 0.058 0.000 1.024 94 S CB -0.923 62.306 63.200 0.048 0.000 0.861 94 S HN 0.684 nan 8.310 nan 0.000 0.456 95 G N 1.186 110.044 108.800 0.098 0.000 2.432 95 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 95 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 95 G C 1.366 176.177 174.900 -0.148 0.000 1.135 95 G CA 0.862 46.057 45.100 0.158 0.000 0.767 95 G HN 0.408 nan 8.290 nan 0.000 0.550 96 L N 1.232 122.301 121.223 -0.256 0.000 2.023 96 L HA 0.303 4.643 4.340 -0.000 0.000 0.205 96 L C 3.090 179.790 176.870 -0.283 0.000 1.073 96 L CA 2.033 56.562 54.840 -0.518 0.000 0.745 96 L CB -0.936 41.010 42.059 -0.189 0.000 0.900 96 L HN 0.210 nan 8.230 nan 0.000 0.435 97 A N -0.788 121.971 122.820 -0.103 0.000 1.917 97 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 97 A C 2.310 179.873 177.584 -0.035 0.000 1.182 97 A CA 2.231 54.239 52.037 -0.048 0.000 0.633 97 A CB -1.297 17.709 19.000 0.010 0.000 0.819 97 A HN 0.560 nan 8.150 nan 0.000 0.448 98 F N 0.748 120.632 119.950 -0.110 0.000 2.146 98 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 98 F C 2.520 178.267 175.800 -0.088 0.000 1.096 98 F CA 1.161 59.118 58.000 -0.072 0.000 1.275 98 F CB -0.476 38.505 39.000 -0.031 0.000 1.008 98 F HN 0.239 nan 8.300 nan 0.000 0.480 99 A N 0.511 123.221 122.820 -0.183 0.000 1.972 99 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 99 A C 2.287 179.723 177.584 -0.246 0.000 1.169 99 A CA 1.655 53.558 52.037 -0.223 0.000 0.635 99 A CB -1.060 17.777 19.000 -0.271 0.000 0.810 99 A HN 0.496 nan 8.150 nan 0.000 0.446 100 L N -0.849 120.231 121.223 -0.238 0.000 1.988 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 100 L C 2.548 179.301 176.870 -0.196 0.000 1.071 100 L CA 1.184 55.916 54.840 -0.179 0.000 0.744 100 L CB -0.677 41.297 42.059 -0.141 0.000 0.893 100 L HN 0.336 nan 8.230 nan 0.000 0.433 101 L N -0.047 121.046 121.223 -0.216 0.000 2.129 101 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 101 L C 2.483 179.185 176.870 -0.280 0.000 1.087 101 L CA 1.576 56.287 54.840 -0.216 0.000 0.757 101 L CB -0.467 41.480 42.059 -0.187 0.000 0.896 101 L HN 0.419 nan 8.230 nan 0.000 0.434 102 S N -1.746 113.709 115.700 -0.410 0.000 2.605 102 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 102 S C 0.498 174.963 174.600 -0.225 0.000 0.958 102 S CA -0.311 57.661 58.200 -0.380 0.000 0.919 102 S CB -0.087 62.744 63.200 -0.615 0.000 0.780 102 S HN 0.439 nan 8.310 nan 0.000 0.507 103 E N 0.148 120.232 120.200 -0.194 0.000 2.252 103 E HA -0.216 4.134 4.350 -0.000 0.000 0.218 103 E C 0.310 176.859 176.600 -0.086 0.000 1.253 103 E CA 0.617 56.936 56.400 -0.134 0.000 0.705 103 E CB -1.214 28.410 29.700 -0.127 0.000 1.172 103 E HN 0.557 nan 8.360 nan 0.000 0.369 104 E N -0.527 119.631 120.200 -0.069 0.000 2.413 104 E HA 0.150 4.500 4.350 -0.000 0.000 0.203 104 E C 0.324 176.948 176.600 0.040 0.000 0.957 104 E CA 0.964 57.364 56.400 -0.000 0.000 0.950 104 E CB 0.979 30.703 29.700 0.040 0.000 0.957 104 E HN 0.218 nan 8.360 nan 0.000 0.497 105 T N -1.639 112.926 114.554 0.019 0.000 2.731 105 T HA 0.550 4.900 4.350 -0.000 0.000 0.300 105 T C -1.457 173.244 174.700 0.003 0.000 1.283 105 T CA -0.189 61.941 62.100 0.050 0.000 1.005 105 T CB 1.152 70.104 68.868 0.141 0.000 1.420 105 T HN 0.078 nan 8.240 nan 0.000 0.503 106 T N 0.208 114.778 114.554 0.026 0.000 2.903 106 T HA 0.542 4.892 4.350 -0.000 0.000 0.299 106 T C 1.451 176.170 174.700 0.032 0.000 1.093 106 T CA -0.875 61.229 62.100 0.006 0.000 1.002 106 T CB 1.061 69.936 68.868 0.011 0.000 1.127 106 T HN 0.448 nan 8.240 nan 0.000 0.488 107 L N 0.350 121.582 121.223 0.016 0.000 2.089 107 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 107 L C 3.162 180.069 176.870 0.062 0.000 1.079 107 L CA 1.480 56.340 54.840 0.033 0.000 0.758 107 L CB -0.552 41.511 42.059 0.006 0.000 0.891 107 L HN 0.702 nan 8.230 nan 0.000 0.433 108 R N -0.061 120.472 120.500 0.054 0.000 2.073 108 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 108 R C 2.212 178.560 176.300 0.080 0.000 1.134 108 R CA 1.476 57.614 56.100 0.064 0.000 0.952 108 R CB -0.292 30.042 30.300 0.056 0.000 0.850 108 R HN 0.460 nan 8.270 nan 0.000 0.433 109 E N 0.324 120.572 120.200 0.079 0.000 2.171 109 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 109 E C 0.946 177.616 176.600 0.117 0.000 0.997 109 E CA 0.869 57.322 56.400 0.089 0.000 0.810 109 E CB 0.114 29.867 29.700 0.089 0.000 0.738 109 E HN 0.294 nan 8.360 nan 0.000 0.467 110 Q N -0.507 119.382 119.800 0.147 0.000 2.237 110 Q HA 0.159 4.499 4.340 -0.000 0.000 0.252 110 Q C 0.634 176.781 176.000 0.245 0.000 0.877 110 Q CA 0.315 56.239 55.803 0.202 0.000 1.011 110 Q CB 0.792 29.685 28.738 0.258 0.000 1.118 110 Q HN 0.353 nan 8.270 nan 0.000 0.458 111 G N 1.083 109.994 108.800 0.185 0.000 2.258 111 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.274 111 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.274 111 G C -0.102 174.933 174.900 0.224 0.000 1.021 111 G CA 0.313 45.534 45.100 0.202 0.000 0.798 111 G HN 0.352 nan 8.290 nan 0.000 0.507 112 L N 0.030 121.339 121.223 0.143 0.000 2.342 112 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 112 L C 0.981 177.854 176.870 0.005 0.000 1.008 112 L CA -0.851 54.008 54.840 0.031 0.000 0.818 112 L CB 1.995 44.058 42.059 0.007 0.000 1.296 112 L HN 0.200 nan 8.230 nan 0.000 0.427 113 S N 2.164 117.841 115.700 -0.038 0.000 2.537 113 S HA 0.141 4.611 4.470 -0.000 0.000 0.286 113 S C -1.644 172.948 174.600 -0.014 0.000 1.299 113 S CA -0.906 57.281 58.200 -0.021 0.000 1.067 113 S CB 0.793 63.967 63.200 -0.044 0.000 0.864 113 S HN 0.393 nan 8.310 nan 0.000 0.494 114 P HA 0.042 nan 4.420 nan 0.000 0.228 114 P C -0.152 177.152 177.300 0.007 0.000 1.151 114 P CA 0.850 63.961 63.100 0.018 0.000 0.770 114 P CB 0.005 31.732 31.700 0.046 0.000 0.786 115 T N 0.387 114.937 114.554 -0.007 0.000 2.829 115 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 115 T C -0.267 174.375 174.700 -0.098 0.000 0.999 115 T CA -0.546 61.534 62.100 -0.033 0.000 0.983 115 T CB 1.101 69.965 68.868 -0.007 0.000 0.968 115 T HN -0.188 nan 8.240 nan 0.000 0.446 116 L N 3.461 124.625 121.223 -0.098 0.000 2.280 116 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 116 L C 0.638 177.404 176.870 -0.173 0.000 1.023 116 L CA -0.716 54.058 54.840 -0.111 0.000 0.819 116 L CB 0.940 42.964 42.059 -0.058 0.000 1.212 116 L HN 0.412 nan 8.230 nan 0.000 0.420 117 R N 4.673 125.028 120.500 -0.242 0.000 2.870 117 R HA 0.368 4.708 4.340 -0.000 0.000 0.254 117 R C -0.373 175.896 176.300 -0.051 0.000 1.392 117 R CA -0.372 55.543 56.100 -0.308 0.000 1.322 117 R CB 0.063 30.143 30.300 -0.366 0.000 1.205 117 R HN 0.548 nan 8.270 nan 0.000 0.597 118 L N 0.982 122.222 121.223 0.029 0.000 2.474 118 L HA 0.124 4.464 4.340 -0.000 0.000 0.259 118 L C 0.823 177.774 176.870 0.134 0.000 1.232 118 L CA -0.128 54.761 54.840 0.081 0.000 0.821 118 L CB 0.050 42.160 42.059 0.085 0.000 1.108 118 L HN 0.488 nan 8.230 nan 0.000 0.495 119 H N 0.440 119.526 119.070 0.028 0.000 2.496 119 H HA 0.342 4.898 4.556 -0.000 0.000 0.342 119 H C -2.403 172.943 175.328 0.031 0.000 1.170 119 H CA -1.810 54.253 56.048 0.025 0.000 1.274 119 H CB 1.754 31.521 29.762 0.009 0.000 1.538 119 H HN 0.264 nan 8.280 nan 0.000 0.542 120 P HA 0.002 nan 4.420 nan 0.000 0.267 120 P C -2.596 174.804 177.300 0.167 0.000 1.200 120 P CA -0.795 62.289 63.100 -0.026 0.000 0.772 120 P CB 0.104 31.696 31.700 -0.180 0.000 0.855 121 P HA 0.010 nan 4.420 nan 0.000 0.265 121 P C -0.322 177.025 177.300 0.079 0.000 1.222 121 P CA 0.180 63.340 63.100 0.099 0.000 0.767 121 P CB 0.403 32.159 31.700 0.094 0.000 0.801 122 R N 2.961 123.513 120.500 0.087 0.000 2.480 122 R HA 0.159 4.499 4.340 -0.000 0.000 0.303 122 R C 1.506 177.826 176.300 0.034 0.000 0.985 122 R CA 0.807 56.940 56.100 0.056 0.000 1.051 122 R CB -1.123 29.191 30.300 0.023 0.000 0.935 122 R HN 0.870 nan 8.270 nan 0.000 0.410 123 G N 1.293 110.107 108.800 0.023 0.000 2.148 123 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 123 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 123 G C 0.606 175.508 174.900 0.004 0.000 0.981 123 G CA 0.496 45.604 45.100 0.013 0.000 0.670 123 G HN 1.218 nan 8.290 nan 0.000 0.528 124 G N -0.687 108.102 108.800 -0.017 0.000 2.880 124 G HA2 0.201 4.161 3.960 -0.000 0.000 0.617 124 G HA3 0.201 4.161 3.960 -0.000 0.000 0.617 124 G C -0.023 174.878 174.900 0.001 0.000 1.493 124 G CA 0.516 45.570 45.100 -0.076 0.000 0.916 124 G HN 2.183 nan 8.290 nan 0.000 0.553 125 H N -1.380 117.713 119.070 0.038 0.000 2.748 125 H HA 0.640 5.196 4.556 -0.000 0.000 0.315 125 H C -0.078 175.274 175.328 0.040 0.000 1.429 125 H CA -0.254 55.820 56.048 0.044 0.000 1.444 125 H CB 1.426 31.220 29.762 0.052 0.000 1.827 125 H HN 0.327 nan 8.280 nan 0.000 0.754 126 D N -0.160 120.397 120.400 0.261 0.000 2.324 126 D HA 0.183 4.823 4.640 -0.000 0.000 0.235 126 D C 0.705 177.091 176.300 0.144 0.000 1.095 126 D CA 1.146 55.233 54.000 0.144 0.000 0.871 126 D CB -0.200 40.633 40.800 0.056 0.000 0.906 126 D HN 0.827 nan 8.370 nan 0.000 0.522 127 G N 0.236 109.203 108.800 0.278 0.000 2.788 127 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 127 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 127 G C 0.344 175.217 174.900 -0.045 0.000 1.147 127 G CA -0.356 44.850 45.100 0.176 0.000 0.755 127 G HN 0.331 nan 8.290 nan 0.000 0.634 128 V N -1.854 118.054 119.914 -0.009 0.000 3.249 128 V HA 0.503 4.623 4.120 -0.000 0.000 0.338 128 V C 1.252 177.284 176.094 -0.103 0.000 1.363 128 V CA 0.977 63.223 62.300 -0.089 0.000 1.205 128 V CB 0.049 31.848 31.823 -0.039 0.000 1.164 128 V HN 0.650 nan 8.190 nan 0.000 0.458 129 K N -0.157 120.174 120.400 -0.114 0.000 2.374 129 K HA 0.368 4.688 4.320 -0.000 0.000 0.202 129 K C -0.280 175.995 176.600 -0.543 0.000 1.040 129 K CA -0.098 56.014 56.287 -0.290 0.000 1.085 129 K CB 0.368 32.693 32.500 -0.292 0.000 0.873 129 K HN 0.586 nan 8.250 nan 0.000 0.539 130 H N -0.023 119.007 119.070 -0.067 0.000 2.996 130 H HA 0.247 4.803 4.556 -0.000 0.000 0.368 130 H C -2.727 172.551 175.328 -0.083 0.000 1.185 130 H CA -1.918 54.089 56.048 -0.068 0.000 1.160 130 H CB 2.218 31.949 29.762 -0.052 0.000 1.820 130 H HN -0.122 nan 8.280 nan 0.000 0.547 131 P HA 0.053 nan 4.420 nan 0.000 0.277 131 P C 0.994 178.253 177.300 -0.069 0.000 1.271 131 P CA -0.390 62.694 63.100 -0.027 0.000 0.795 131 P CB 1.598 33.281 31.700 -0.029 0.000 1.101 132 V N 1.196 121.014 119.914 -0.159 0.000 2.255 132 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 132 V C 2.499 178.497 176.094 -0.158 0.000 1.051 132 V CA 2.171 64.327 62.300 -0.241 0.000 1.018 132 V CB -1.274 30.292 31.823 -0.429 0.000 0.641 132 V HN 0.614 nan 8.190 nan 0.000 0.445 133 K N -0.331 119.993 120.400 -0.126 0.000 2.362 133 K HA -0.183 4.137 4.320 -0.000 0.000 0.202 133 K C 1.602 178.154 176.600 -0.079 0.000 1.045 133 K CA 1.321 57.552 56.287 -0.093 0.000 0.936 133 K CB -0.128 32.331 32.500 -0.070 0.000 0.747 133 K HN 0.593 nan 8.250 nan 0.000 0.467 134 E N -0.837 119.318 120.200 -0.075 0.000 2.476 134 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 134 E C 0.571 177.093 176.600 -0.129 0.000 1.029 134 E CA 0.175 56.519 56.400 -0.095 0.000 0.896 134 E CB 0.947 30.606 29.700 -0.068 0.000 1.012 134 E HN 0.443 nan 8.360 nan 0.000 0.475 135 G N 1.099 109.840 108.800 -0.099 0.000 2.176 135 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 135 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 135 G C 0.561 175.431 174.900 -0.050 0.000 0.986 135 G CA -0.199 44.849 45.100 -0.087 0.000 0.643 135 G HN 0.471 nan 8.290 nan 0.000 0.522 136 G N -1.119 107.665 108.800 -0.027 0.000 2.509 136 G HA2 0.505 4.465 3.960 -0.000 0.000 0.269 136 G HA3 0.505 4.465 3.960 -0.000 0.000 0.269 136 G C 0.520 175.390 174.900 -0.050 0.000 1.416 136 G CA 0.761 45.868 45.100 0.011 0.000 1.052 136 G HN 0.441 nan 8.290 nan 0.000 0.542 137 Q N -1.733 118.032 119.800 -0.059 0.000 2.164 137 Q HA 0.322 4.662 4.340 -0.000 0.000 0.226 137 Q C 0.472 176.526 176.000 0.089 0.000 0.813 137 Q CA -0.088 55.706 55.803 -0.015 0.000 0.978 137 Q CB 0.112 28.759 28.738 -0.152 0.000 1.149 137 Q HN 0.428 nan 8.270 nan 0.000 0.489 138 L N 0.044 121.268 121.223 0.000 0.000 2.418 138 L HA 0.658 4.998 4.340 -0.000 0.000 0.265 138 L C 0.901 177.801 176.870 0.049 0.000 1.143 138 L CA 0.084 54.940 54.840 0.027 0.000 0.809 138 L CB 0.732 42.760 42.059 -0.053 0.000 1.124 138 L HN 0.289 nan 8.230 nan 0.000 0.456 139 G N 1.415 110.281 108.800 0.110 0.000 2.698 139 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.225 139 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.225 139 G C -0.627 174.097 174.900 -0.293 0.000 1.345 139 G CA -0.471 44.669 45.100 0.067 0.000 0.871 139 G HN 0.782 nan 8.290 nan 0.000 0.540 140 K N 0.530 120.477 120.400 -0.755 0.000 2.401 140 K HA 0.341 4.661 4.320 -0.000 0.000 0.278 140 K C 0.306 176.654 176.600 -0.421 0.000 1.018 140 K CA 0.063 55.630 56.287 -1.200 0.000 0.981 140 K CB -0.001 32.016 32.500 -0.805 0.000 0.933 140 K HN 0.616 nan 8.250 nan 0.000 0.477 141 H N 1.542 120.279 119.070 -0.554 0.000 2.737 141 H HA 0.158 4.714 4.556 -0.000 0.000 0.358 141 H C -0.650 174.558 175.328 -0.200 0.000 1.187 141 H CA -1.175 54.701 56.048 -0.286 0.000 1.221 141 H CB 1.555 31.191 29.762 -0.209 0.000 1.799 141 H HN 0.641 nan 8.280 nan 0.000 0.568 142 D N 0.047 120.449 120.400 0.002 0.000 2.358 142 D HA 0.015 4.655 4.640 -0.000 0.000 0.244 142 D C 0.878 177.190 176.300 0.021 0.000 1.163 142 D CA 0.122 54.118 54.000 -0.006 0.000 0.945 142 D CB 1.385 42.178 40.800 -0.013 0.000 1.152 142 D HN 0.474 nan 8.370 nan 0.000 0.451 143 T N 0.547 115.113 114.554 0.021 0.000 2.881 143 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 143 T C 1.582 176.297 174.700 0.025 0.000 1.068 143 T CA 1.184 63.301 62.100 0.028 0.000 1.131 143 T CB 0.050 68.936 68.868 0.031 0.000 0.871 143 T HN 0.487 nan 8.240 nan 0.000 0.479 144 E N 0.368 120.581 120.200 0.022 0.000 2.112 144 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 144 E C 2.424 179.044 176.600 0.033 0.000 0.979 144 E CA 0.878 57.291 56.400 0.021 0.000 0.814 144 E CB -0.337 29.371 29.700 0.013 0.000 0.762 144 E HN 0.485 nan 8.360 nan 0.000 0.460 145 G N 1.675 110.504 108.800 0.048 0.000 2.404 145 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 145 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 145 G C 1.582 176.562 174.900 0.132 0.000 1.174 145 G CA 0.393 45.556 45.100 0.104 0.000 0.780 145 G HN 0.224 nan 8.290 nan 0.000 0.537 146 I N 1.698 122.310 120.570 0.070 0.000 2.226 146 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 146 I C 2.096 178.204 176.117 -0.015 0.000 1.100 146 I CA 1.297 62.571 61.300 -0.043 0.000 1.374 146 I CB -0.586 37.380 38.000 -0.057 0.000 1.057 146 I HN 0.114 nan 8.210 nan 0.000 0.413 147 D N 0.676 121.082 120.400 0.010 0.000 2.144 147 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 147 D C 1.770 178.080 176.300 0.017 0.000 0.984 147 D CA 1.043 55.050 54.000 0.012 0.000 0.834 147 D CB -0.236 40.573 40.800 0.016 0.000 0.955 147 D HN 0.360 nan 8.370 nan 0.000 0.465 148 D N 0.275 120.692 120.400 0.028 0.000 2.117 148 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 148 D C 2.216 178.538 176.300 0.037 0.000 0.987 148 D CA 0.388 54.408 54.000 0.034 0.000 0.829 148 D CB -0.220 40.607 40.800 0.045 0.000 0.961 148 D HN 0.151 nan 8.370 nan 0.000 0.460 149 L N 0.952 122.196 121.223 0.036 0.000 1.988 149 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 149 L C 2.356 179.240 176.870 0.024 0.000 1.071 149 L CA 1.369 56.228 54.840 0.032 0.000 0.744 149 L CB -0.713 41.337 42.059 -0.015 0.000 0.893 149 L HN -0.027 nan 8.230 nan 0.000 0.433 150 L N -0.690 120.535 121.223 0.003 0.000 2.127 150 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 150 L C 2.450 179.328 176.870 0.014 0.000 1.089 150 L CA 1.505 56.350 54.840 0.008 0.000 0.757 150 L CB -0.587 41.471 42.059 -0.002 0.000 0.899 150 L HN 0.403 nan 8.230 nan 0.000 0.434 151 E N -0.175 120.033 120.200 0.013 0.000 2.112 151 E HA -0.101 4.248 4.350 -0.000 0.000 0.190 151 E C 2.249 178.855 176.600 0.010 0.000 0.979 151 E CA 0.858 57.263 56.400 0.008 0.000 0.814 151 E CB -0.068 29.637 29.700 0.008 0.000 0.762 151 E HN 0.465 nan 8.360 nan 0.000 0.460 152 A N 0.348 123.183 122.820 0.025 0.000 2.119 152 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 152 A C 1.771 179.384 177.584 0.049 0.000 1.153 152 A CA 0.838 52.894 52.037 0.032 0.000 0.692 152 A CB -0.127 18.903 19.000 0.049 0.000 0.799 152 A HN 0.150 nan 8.150 nan 0.000 0.458 153 M N 0.098 119.732 119.600 0.056 0.000 2.405 153 M HA 0.137 4.616 4.480 -0.000 0.000 0.292 153 M C 0.870 177.205 176.300 0.059 0.000 1.111 153 M CA -0.299 55.056 55.300 0.093 0.000 0.979 153 M CB 0.097 32.756 32.600 0.097 0.000 1.426 153 M HN 0.477 nan 8.290 nan 0.000 0.509 154 R N 0.000 120.504 120.500 0.007 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 154 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535