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 1w2b_1_V 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 0.000 176.228 176.300 -0.119 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.225 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.166 0.000 1.302 2 H N 1.578 120.610 119.070 -0.064 0.000 2.651 2 H HA 0.892 5.448 4.556 -0.000 0.000 0.353 2 H C -0.233 175.096 175.328 0.002 0.000 1.178 2 H CA -0.774 55.277 56.048 0.005 0.000 1.224 2 H CB 2.038 31.824 29.762 0.039 0.000 1.702 2 H HN 0.755 nan 8.280 nan 0.000 0.550 3 A N 2.483 125.416 122.820 0.189 0.000 2.303 3 A HA 0.463 4.783 4.320 -0.000 0.000 0.320 3 A C -0.994 176.660 177.584 0.116 0.000 1.192 3 A CA -0.561 51.535 52.037 0.097 0.000 0.821 3 A CB 0.397 19.429 19.000 0.053 0.000 1.188 3 A HN 0.508 nan 8.150 nan 0.000 0.492 4 L N 3.120 124.400 121.223 0.095 0.000 2.322 4 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 4 L C -1.098 175.828 176.870 0.094 0.000 1.014 4 L CA -0.768 54.140 54.840 0.114 0.000 0.815 4 L CB 1.985 44.100 42.059 0.093 0.000 1.247 4 L HN 0.456 nan 8.230 nan 0.000 0.421 5 V N 3.541 123.512 119.914 0.096 0.000 2.462 5 V HA 0.162 4.282 4.120 -0.000 0.000 0.288 5 V C -0.068 176.090 176.094 0.106 0.000 1.020 5 V CA -0.630 61.725 62.300 0.091 0.000 0.857 5 V CB 1.527 33.384 31.823 0.057 0.000 1.013 5 V HN 0.780 nan 8.190 nan 0.000 0.431 6 Q N 4.462 124.332 119.800 0.116 0.000 2.276 6 Q HA 0.240 4.580 4.340 -0.000 0.000 0.267 6 Q C 0.041 176.110 176.000 0.115 0.000 1.135 6 Q CA 0.191 56.063 55.803 0.116 0.000 0.910 6 Q CB 0.583 29.372 28.738 0.086 0.000 1.271 6 Q HN 0.821 nan 8.270 nan 0.000 0.417 7 L N 3.576 124.870 121.223 0.119 0.000 2.640 7 L HA 0.309 4.649 4.340 -0.000 0.000 0.230 7 L C 0.320 177.255 176.870 0.109 0.000 1.123 7 L CA 0.073 54.980 54.840 0.112 0.000 0.900 7 L CB 0.144 42.239 42.059 0.060 0.000 1.146 7 L HN 0.528 nan 8.230 nan 0.000 0.484 8 R N -0.349 120.234 120.500 0.138 0.000 2.628 8 R HA 0.498 4.838 4.340 -0.000 0.000 0.288 8 R C 0.192 176.573 176.300 0.136 0.000 0.980 8 R CA -0.544 55.650 56.100 0.158 0.000 0.891 8 R CB 1.968 32.417 30.300 0.248 0.000 1.188 8 R HN -0.005 nan 8.270 nan 0.000 0.450 9 G N 0.645 109.501 108.800 0.094 0.000 2.583 9 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.275 9 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.275 9 G C 0.612 175.516 174.900 0.006 0.000 1.342 9 G CA -0.194 44.931 45.100 0.043 0.000 1.030 9 G HN 0.823 nan 8.290 nan 0.000 0.520 10 E N -1.633 118.548 120.200 -0.031 0.000 2.140 10 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 10 E C 0.788 177.352 176.600 -0.061 0.000 0.973 10 E CA -0.211 56.143 56.400 -0.077 0.000 0.829 10 E CB -0.214 29.439 29.700 -0.079 0.000 0.781 10 E HN 0.123 nan 8.360 nan 0.000 0.466 11 V N 3.462 123.360 119.914 -0.027 0.000 2.625 11 V HA -0.182 3.938 4.120 -0.000 0.000 0.305 11 V C 0.527 176.608 176.094 -0.020 0.000 1.055 11 V CA 1.186 63.473 62.300 -0.021 0.000 1.209 11 V CB -0.259 31.560 31.823 -0.006 0.000 0.877 11 V HN 0.565 nan 8.190 nan 0.000 0.489 12 N N 1.079 119.755 118.700 -0.039 0.000 2.961 12 N HA -0.215 4.525 4.740 -0.000 0.000 0.223 12 N C 0.239 175.694 175.510 -0.091 0.000 0.866 12 N CA 1.846 54.864 53.050 -0.053 0.000 1.030 12 N CB -0.721 37.752 38.487 -0.023 0.000 1.037 12 N HN 0.895 nan 8.380 nan 0.000 0.608 13 M N 1.121 120.659 119.600 -0.103 0.000 2.185 13 M HA 0.249 4.729 4.480 -0.000 0.000 0.357 13 M C 0.209 176.383 176.300 -0.211 0.000 1.260 13 M CA -0.239 54.937 55.300 -0.205 0.000 1.124 13 M CB 0.657 32.955 32.600 -0.504 0.000 1.600 13 M HN -0.021 nan 8.290 nan 0.000 0.467 14 H N 3.543 122.548 119.070 -0.109 0.000 3.201 14 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 14 H C 0.888 176.142 175.328 -0.123 0.000 0.948 14 H CA 1.092 57.091 56.048 -0.082 0.000 1.369 14 H CB 0.367 30.104 29.762 -0.041 0.000 1.293 14 H HN 0.887 nan 8.280 nan 0.000 0.575 15 T N 2.349 116.937 114.554 0.058 0.000 2.684 15 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 15 T C 1.502 176.185 174.700 -0.029 0.000 1.036 15 T CA 1.683 63.777 62.100 -0.010 0.000 1.148 15 T CB -0.149 68.719 68.868 -0.000 0.000 0.863 15 T HN 0.720 nan 8.240 nan 0.000 0.436 16 D N 0.836 121.229 120.400 -0.013 0.000 2.351 16 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 16 D C 1.773 178.038 176.300 -0.059 0.000 0.968 16 D CA 0.611 54.585 54.000 -0.043 0.000 0.899 16 D CB -0.496 40.270 40.800 -0.056 0.000 0.907 16 D HN 0.433 nan 8.370 nan 0.000 0.514 17 I N -0.346 120.184 120.570 -0.066 0.000 2.512 17 I HA -0.115 4.055 4.170 -0.000 0.000 0.247 17 I C 2.722 178.741 176.117 -0.163 0.000 1.094 17 I CA 0.176 61.406 61.300 -0.116 0.000 1.427 17 I CB -0.344 37.533 38.000 -0.204 0.000 1.149 17 I HN -0.031 nan 8.210 nan 0.000 0.438 18 Q N 1.136 120.825 119.800 -0.185 0.000 2.061 18 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 18 Q C 1.726 177.637 176.000 -0.148 0.000 0.984 18 Q CA 1.986 57.679 55.803 -0.184 0.000 0.846 18 Q CB 0.040 28.682 28.738 -0.161 0.000 0.902 18 Q HN 0.407 nan 8.270 nan 0.000 0.421 19 D N -0.604 119.728 120.400 -0.112 0.000 2.149 19 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 19 D C 1.805 178.040 176.300 -0.108 0.000 0.990 19 D CA 1.572 55.513 54.000 -0.099 0.000 0.839 19 D CB -0.242 40.516 40.800 -0.071 0.000 0.948 19 D HN 0.281 nan 8.370 nan 0.000 0.460 20 T N 1.604 116.097 114.554 -0.101 0.000 2.595 20 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 20 T C 2.260 176.896 174.700 -0.106 0.000 1.058 20 T CA 0.702 62.746 62.100 -0.092 0.000 1.166 20 T CB -0.545 68.277 68.868 -0.075 0.000 0.863 20 T HN 0.124 nan 8.240 nan 0.000 0.415 21 L N 0.717 121.869 121.223 -0.119 0.000 2.030 21 L HA -0.272 4.068 4.340 -0.000 0.000 0.222 21 L C 2.773 179.520 176.870 -0.204 0.000 1.082 21 L CA 1.872 56.633 54.840 -0.132 0.000 0.785 21 L CB -0.725 41.242 42.059 -0.152 0.000 0.895 21 L HN 0.416 nan 8.230 nan 0.000 0.439 22 E N -0.498 119.539 120.200 -0.271 0.000 2.118 22 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 22 E C 2.250 178.715 176.600 -0.225 0.000 0.992 22 E CA 1.284 57.437 56.400 -0.413 0.000 0.804 22 E CB -0.110 29.414 29.700 -0.294 0.000 0.741 22 E HN 0.506 nan 8.360 nan 0.000 0.458 23 M N 0.081 119.603 119.600 -0.130 0.000 2.460 23 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 23 M C 1.286 177.560 176.300 -0.043 0.000 1.071 23 M CA 0.863 56.119 55.300 -0.074 0.000 1.096 23 M CB 0.192 32.744 32.600 -0.081 0.000 1.408 23 M HN 0.094 nan 8.290 nan 0.000 0.463 24 L N 0.238 121.433 121.223 -0.047 0.000 2.741 24 L HA 0.149 4.489 4.340 -0.000 0.000 0.237 24 L C 0.059 176.950 176.870 0.035 0.000 1.178 24 L CA -0.237 54.618 54.840 0.025 0.000 0.973 24 L CB -0.335 41.748 42.059 0.039 0.000 1.255 24 L HN 0.380 nan 8.230 nan 0.000 0.498 25 N N 1.595 120.303 118.700 0.014 0.000 2.754 25 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 25 N C -0.207 175.392 175.510 0.149 0.000 1.093 25 N CA 1.053 54.180 53.050 0.128 0.000 0.699 25 N CB -1.264 37.306 38.487 0.137 0.000 1.016 25 N HN 0.539 nan 8.380 nan 0.000 0.552 26 I N -2.570 117.968 120.570 -0.053 0.000 2.448 26 I HA 0.407 4.577 4.170 -0.000 0.000 0.281 26 I C 0.081 176.110 176.117 -0.147 0.000 1.027 26 I CA -0.685 60.656 61.300 0.069 0.000 1.111 26 I CB 1.125 39.159 38.000 0.057 0.000 1.236 26 I HN -0.098 nan 8.210 nan 0.000 0.452 27 H N 4.381 123.431 119.070 -0.032 0.000 2.674 27 H HA 0.486 5.042 4.556 -0.000 0.000 0.274 27 H C -0.625 174.271 175.328 -0.721 0.000 1.121 27 H CA -0.255 55.599 56.048 -0.324 0.000 1.132 27 H CB 0.062 29.606 29.762 -0.364 0.000 1.606 27 H HN 0.564 nan 8.280 nan 0.000 0.558 28 H N -0.826 118.147 119.070 -0.162 0.000 3.012 28 H HA 0.232 4.788 4.556 -0.000 0.000 0.367 28 H C -0.378 174.779 175.328 -0.284 0.000 1.211 28 H CA -0.911 54.905 56.048 -0.386 0.000 1.139 28 H CB 1.742 30.970 29.762 -0.891 0.000 1.838 28 H HN -0.110 nan 8.280 nan 0.000 0.550 29 V N 2.633 122.531 119.914 -0.027 0.000 2.872 29 V HA -0.116 4.004 4.120 -0.000 0.000 0.307 29 V C 0.989 177.099 176.094 0.027 0.000 1.072 29 V CA 0.409 62.719 62.300 0.016 0.000 1.148 29 V CB 0.122 31.963 31.823 0.029 0.000 0.954 29 V HN 0.905 nan 8.190 nan 0.000 0.490 30 N N 0.205 118.960 118.700 0.092 0.000 2.936 30 N HA -0.197 4.543 4.740 -0.000 0.000 0.236 30 N C 0.276 175.928 175.510 0.236 0.000 0.930 30 N CA 1.315 54.445 53.050 0.135 0.000 0.966 30 N CB -1.299 37.249 38.487 0.101 0.000 1.090 30 N HN 0.922 nan 8.380 nan 0.000 0.592 31 H N -0.309 118.817 119.070 0.094 0.000 2.652 31 H HA 0.343 4.899 4.556 -0.000 0.000 0.349 31 H C 0.288 175.659 175.328 0.071 0.000 1.099 31 H CA 0.042 56.145 56.048 0.092 0.000 1.417 31 H CB 1.235 31.077 29.762 0.133 0.000 1.457 31 H HN 0.277 nan 8.280 nan 0.000 0.568 32 C N 3.335 122.713 119.300 0.131 0.000 2.493 32 C HA 0.599 5.059 4.460 -0.000 0.000 0.326 32 C C 0.101 175.120 174.990 0.048 0.000 1.200 32 C CA -0.086 58.979 59.018 0.079 0.000 1.739 32 C CB 1.438 29.206 27.740 0.048 0.000 2.300 32 C HN 0.852 nan 8.230 nan 0.000 0.500 33 T N 3.876 118.460 114.554 0.050 0.000 2.883 33 T HA 0.608 4.958 4.350 -0.000 0.000 0.301 33 T C -1.640 173.073 174.700 0.021 0.000 1.158 33 T CA -0.480 61.640 62.100 0.033 0.000 1.007 33 T CB 1.043 69.941 68.868 0.050 0.000 1.186 33 T HN 0.687 nan 8.240 nan 0.000 0.499 34 L N 3.552 124.771 121.223 -0.007 0.000 2.294 34 L HA 0.720 5.060 4.340 -0.000 0.000 0.283 34 L C -0.038 176.778 176.870 -0.091 0.000 1.015 34 L CA -1.094 53.727 54.840 -0.032 0.000 0.831 34 L CB 1.384 43.415 42.059 -0.047 0.000 1.217 34 L HN 0.382 nan 8.230 nan 0.000 0.420 35 V N 5.174 125.017 119.914 -0.118 0.000 2.630 35 V HA 0.657 4.777 4.120 -0.000 0.000 0.305 35 V C -2.339 173.499 176.094 -0.426 0.000 1.046 35 V CA -2.113 59.996 62.300 -0.319 0.000 0.934 35 V CB 2.486 34.187 31.823 -0.203 0.000 1.003 35 V HN 0.449 nan 8.190 nan 0.000 0.451 36 P HA 0.310 nan 4.420 nan 0.000 0.274 36 P C -1.111 175.952 177.300 -0.395 0.000 1.246 36 P CA -0.194 62.596 63.100 -0.518 0.000 0.795 36 P CB 0.413 31.793 31.700 -0.533 0.000 1.006 37 E N 0.493 120.533 120.200 -0.266 0.000 2.373 37 E HA 0.215 4.565 4.350 -0.000 0.000 0.233 37 E C -0.489 176.064 176.600 -0.078 0.000 1.035 37 E CA -0.155 56.127 56.400 -0.197 0.000 0.930 37 E CB 0.122 29.663 29.700 -0.265 0.000 1.278 37 E HN 0.418 nan 8.360 nan 0.000 0.452 38 T N -0.539 114.021 114.554 0.009 0.000 2.905 38 T HA 0.160 4.510 4.350 -0.000 0.000 0.283 38 T C 0.765 175.504 174.700 0.065 0.000 1.031 38 T CA -0.834 61.300 62.100 0.057 0.000 1.002 38 T CB 1.401 70.352 68.868 0.138 0.000 1.200 38 T HN 0.107 nan 8.240 nan 0.000 0.560 39 D N 0.684 121.111 120.400 0.045 0.000 2.084 39 D HA -0.058 4.581 4.640 -0.000 0.000 0.196 39 D C 2.359 178.673 176.300 0.025 0.000 0.985 39 D CA 1.335 55.352 54.000 0.027 0.000 0.826 39 D CB -0.499 40.309 40.800 0.012 0.000 0.978 39 D HN 0.565 nan 8.370 nan 0.000 0.456 40 A N 0.591 123.418 122.820 0.011 0.000 1.903 40 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 40 A C 2.141 179.682 177.584 -0.072 0.000 1.191 40 A CA 1.587 53.591 52.037 -0.056 0.000 0.638 40 A CB -1.260 17.676 19.000 -0.106 0.000 0.823 40 A HN 0.303 nan 8.150 nan 0.000 0.451 41 Y N -1.376 118.899 120.300 -0.042 0.000 2.286 41 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 41 Y C 2.646 178.509 175.900 -0.063 0.000 1.124 41 Y CA 1.413 59.482 58.100 -0.052 0.000 1.178 41 Y CB -0.124 38.303 38.460 -0.056 0.000 1.010 41 Y HN 0.223 nan 8.280 nan 0.000 0.536 42 R N -0.024 120.541 120.500 0.108 0.000 2.096 42 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 42 R C 2.445 178.749 176.300 0.006 0.000 1.127 42 R CA 1.294 57.416 56.100 0.036 0.000 0.968 42 R CB -0.698 29.619 30.300 0.030 0.000 0.861 42 R HN 0.459 nan 8.270 nan 0.000 0.440 43 G N 0.544 109.346 108.800 0.004 0.000 2.421 43 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 43 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 43 G C 1.410 176.296 174.900 -0.024 0.000 1.171 43 G CA 0.836 45.928 45.100 -0.013 0.000 0.775 43 G HN 0.202 nan 8.290 nan 0.000 0.543 44 M N 0.588 120.170 119.600 -0.031 0.000 2.059 44 M HA -0.099 4.381 4.480 -0.000 0.000 0.259 44 M C 2.934 179.213 176.300 -0.035 0.000 1.072 44 M CA 1.911 57.189 55.300 -0.036 0.000 1.117 44 M CB -0.838 31.734 32.600 -0.048 0.000 1.320 44 M HN 0.222 nan 8.290 nan 0.000 0.408 45 V N -0.697 119.183 119.914 -0.057 0.000 2.370 45 V HA -0.274 3.846 4.120 -0.000 0.000 0.252 45 V C 2.330 178.330 176.094 -0.157 0.000 1.068 45 V CA 2.101 64.297 62.300 -0.172 0.000 1.061 45 V CB -1.795 29.804 31.823 -0.373 0.000 0.656 45 V HN 0.434 nan 8.190 nan 0.000 0.455 46 A N 0.269 123.037 122.820 -0.086 0.000 1.898 46 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 46 A C 2.422 180.032 177.584 0.043 0.000 1.181 46 A CA 2.055 54.088 52.037 -0.007 0.000 0.620 46 A CB -0.665 18.341 19.000 0.010 0.000 0.819 46 A HN 0.639 nan 8.150 nan 0.000 0.442 47 K N -0.378 120.038 120.400 0.027 0.000 2.097 47 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 47 K C 1.343 178.009 176.600 0.110 0.000 1.049 47 K CA 1.543 57.859 56.287 0.050 0.000 0.933 47 K CB -0.135 32.371 32.500 0.010 0.000 0.717 47 K HN 0.256 nan 8.250 nan 0.000 0.442 48 V N 2.045 122.017 119.914 0.097 0.000 3.623 48 V HA -0.113 4.007 4.120 -0.000 0.000 0.271 48 V C 1.821 178.075 176.094 0.267 0.000 1.248 48 V CA 0.581 62.984 62.300 0.172 0.000 1.156 48 V CB -0.429 31.445 31.823 0.084 0.000 0.870 48 V HN 0.453 nan 8.190 nan 0.000 0.453 49 N N 1.755 120.579 118.700 0.207 0.000 2.144 49 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 49 N C 1.227 176.851 175.510 0.190 0.000 1.006 49 N CA 2.166 55.366 53.050 0.250 0.000 0.880 49 N CB -0.014 38.596 38.487 0.205 0.000 1.018 49 N HN 0.531 nan 8.380 nan 0.000 0.443 50 D N -1.392 119.073 120.400 0.110 0.000 2.349 50 D HA -0.014 4.626 4.640 -0.000 0.000 0.215 50 D C 0.292 176.337 176.300 -0.425 0.000 1.016 50 D CA 0.326 54.201 54.000 -0.208 0.000 0.870 50 D CB -0.060 40.481 40.800 -0.431 0.000 0.917 50 D HN 0.367 nan 8.370 nan 0.000 0.524 51 F N 0.231 120.211 119.950 0.050 0.000 2.724 51 F HA 0.242 4.769 4.527 -0.000 0.000 0.310 51 F C 0.410 176.237 175.800 0.045 0.000 1.107 51 F CA -0.485 57.533 58.000 0.030 0.000 1.218 51 F CB 0.659 39.671 39.000 0.021 0.000 1.042 51 F HN -0.291 nan 8.300 nan 0.000 0.540 52 V N -0.371 119.677 119.914 0.223 0.000 3.105 52 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 52 V C -1.466 174.724 176.094 0.160 0.000 1.287 52 V CA -0.937 61.480 62.300 0.194 0.000 1.066 52 V CB 2.042 34.002 31.823 0.229 0.000 1.105 52 V HN -0.033 nan 8.190 nan 0.000 0.462 53 A N 1.930 124.825 122.820 0.124 0.000 2.393 53 A HA 0.991 5.311 4.320 -0.000 0.000 0.306 53 A C -1.227 176.361 177.584 0.007 0.000 1.050 53 A CA -0.264 51.751 52.037 -0.037 0.000 0.724 53 A CB 1.369 20.261 19.000 -0.180 0.000 1.248 53 A HN 1.866 nan 8.150 nan 0.000 0.424 54 F N -0.280 119.573 119.950 -0.162 0.000 2.741 54 F HA 0.917 5.444 4.527 -0.000 0.000 0.313 54 F C -0.045 175.621 175.800 -0.224 0.000 1.153 54 F CA -0.302 57.599 58.000 -0.164 0.000 0.931 54 F CB 0.901 39.839 39.000 -0.104 0.000 1.335 54 F HN 1.660 nan 8.300 nan 0.000 0.460 55 G N 0.415 109.222 108.800 0.013 0.000 2.341 55 G HA2 0.336 4.296 3.960 -0.000 0.000 0.293 55 G HA3 0.336 4.296 3.960 -0.000 0.000 0.293 55 G C -2.283 172.670 174.900 0.087 0.000 1.298 55 G CA -0.757 44.236 45.100 -0.178 0.000 0.868 55 G HN 1.063 nan 8.290 nan 0.000 0.540 56 E N 1.397 121.726 120.200 0.215 0.000 2.130 56 E HA 0.499 4.849 4.350 -0.000 0.000 0.284 56 E C -2.021 174.640 176.600 0.102 0.000 1.018 56 E CA -1.853 54.687 56.400 0.233 0.000 0.817 56 E CB 1.441 31.273 29.700 0.220 0.000 1.078 56 E HN 0.279 nan 8.360 nan 0.000 0.396 57 P HA 0.039 nan 4.420 nan 0.000 0.278 57 P C -0.690 176.633 177.300 0.038 0.000 1.258 57 P CA -0.520 62.604 63.100 0.040 0.000 0.811 57 P CB 1.214 32.930 31.700 0.026 0.000 1.063 58 S N 0.059 115.779 115.700 0.033 0.000 2.584 58 S HA 0.066 4.536 4.470 -0.000 0.000 0.273 58 S C 1.435 176.056 174.600 0.035 0.000 1.311 58 S CA -0.223 57.999 58.200 0.036 0.000 1.034 58 S CB 1.084 64.303 63.200 0.033 0.000 0.939 58 S HN 0.495 nan 8.310 nan 0.000 0.513 59 Q N 1.621 121.449 119.800 0.047 0.000 2.082 59 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 59 Q C 1.745 177.768 176.000 0.040 0.000 1.002 59 Q CA 2.649 58.486 55.803 0.056 0.000 0.868 59 Q CB -0.570 28.219 28.738 0.085 0.000 0.931 59 Q HN 0.887 nan 8.270 nan 0.000 0.414 60 E N -0.730 119.491 120.200 0.035 0.000 2.068 60 E HA -0.255 4.095 4.350 -0.000 0.000 0.207 60 E C 2.095 178.707 176.600 0.020 0.000 1.032 60 E CA 1.992 58.407 56.400 0.026 0.000 0.839 60 E CB -0.449 29.264 29.700 0.023 0.000 0.758 60 E HN 0.505 nan 8.360 nan 0.000 0.457 61 T N 1.933 116.498 114.554 0.019 0.000 2.708 61 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 61 T C 1.915 176.622 174.700 0.010 0.000 1.037 61 T CA 1.135 63.243 62.100 0.014 0.000 1.146 61 T CB -0.381 68.496 68.868 0.015 0.000 0.865 61 T HN 0.051 nan 8.240 nan 0.000 0.435 62 L N 1.473 122.703 121.223 0.011 0.000 2.043 62 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 62 L C 2.233 179.103 176.870 0.001 0.000 1.075 62 L CA 1.850 56.692 54.840 0.003 0.000 0.752 62 L CB -0.789 41.270 42.059 -0.001 0.000 0.891 62 L HN 0.280 nan 8.230 nan 0.000 0.432 63 E N -1.003 119.202 120.200 0.009 0.000 2.012 63 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 63 E C 1.965 178.568 176.600 0.005 0.000 1.007 63 E CA 2.181 58.588 56.400 0.011 0.000 0.816 63 E CB -0.350 29.362 29.700 0.020 0.000 0.762 63 E HN 0.569 nan 8.360 nan 0.000 0.451 64 T N 0.681 115.238 114.554 0.005 0.000 2.685 64 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 64 T C 1.975 176.671 174.700 -0.006 0.000 1.034 64 T CA 1.388 63.488 62.100 0.000 0.000 1.149 64 T CB -0.238 68.630 68.868 0.001 0.000 0.860 64 T HN -0.017 nan 8.240 nan 0.000 0.449 65 V N 0.764 120.674 119.914 -0.007 0.000 2.548 65 V HA 0.010 4.130 4.120 -0.000 0.000 0.249 65 V C 2.367 178.447 176.094 -0.023 0.000 1.055 65 V CA 1.100 63.393 62.300 -0.012 0.000 1.065 65 V CB -0.510 31.309 31.823 -0.007 0.000 0.681 65 V HN 0.423 nan 8.190 nan 0.000 0.462 66 L N -0.026 121.184 121.223 -0.022 0.000 2.109 66 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 66 L C 2.677 179.526 176.870 -0.036 0.000 1.086 66 L CA 1.352 56.173 54.840 -0.032 0.000 0.760 66 L CB -0.604 41.442 42.059 -0.022 0.000 0.910 66 L HN 0.343 nan 8.230 nan 0.000 0.437 67 A N -1.203 121.606 122.820 -0.018 0.000 1.930 67 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 67 A C 2.398 179.964 177.584 -0.030 0.000 1.175 67 A CA 2.315 54.343 52.037 -0.014 0.000 0.627 67 A CB -0.648 18.354 19.000 0.003 0.000 0.815 67 A HN 0.363 nan 8.150 nan 0.000 0.443 68 T N -2.236 112.300 114.554 -0.030 0.000 3.010 68 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 68 T C 1.564 176.236 174.700 -0.046 0.000 1.047 68 T CA 0.732 62.811 62.100 -0.035 0.000 1.140 68 T CB -0.093 68.758 68.868 -0.028 0.000 0.885 68 T HN 0.311 nan 8.240 nan 0.000 0.464 69 R N 0.708 121.178 120.500 -0.050 0.000 2.508 69 R HA 0.512 4.852 4.340 -0.000 0.000 0.300 69 R C 0.384 176.629 176.300 -0.092 0.000 0.970 69 R CA -0.109 55.956 56.100 -0.060 0.000 1.102 69 R CB 0.136 30.413 30.300 -0.037 0.000 1.246 69 R HN 0.360 nan 8.270 nan 0.000 0.539 70 A N 1.274 124.027 122.820 -0.111 0.000 2.351 70 A HA 0.427 4.747 4.320 -0.000 0.000 0.257 70 A C -0.186 177.266 177.584 -0.220 0.000 1.087 70 A CA 0.020 51.966 52.037 -0.153 0.000 0.798 70 A CB 0.735 19.643 19.000 -0.154 0.000 1.033 70 A HN 0.156 nan 8.150 nan 0.000 0.488 71 E N 0.807 120.860 120.200 -0.245 0.000 2.367 71 E HA 0.422 4.772 4.350 -0.000 0.000 0.273 71 E C -2.730 173.664 176.600 -0.343 0.000 0.903 71 E CA -1.852 54.376 56.400 -0.287 0.000 0.764 71 E CB 2.172 31.761 29.700 -0.185 0.000 1.252 71 E HN 0.426 nan 8.360 nan 0.000 0.446 72 P HA 0.042 nan 4.420 nan 0.000 0.286 72 P C 0.468 177.703 177.300 -0.108 0.000 1.293 72 P CA -0.437 62.487 63.100 -0.294 0.000 0.770 72 P CB 0.598 32.193 31.700 -0.175 0.000 1.206 73 L N -0.986 120.229 121.223 -0.013 0.000 2.275 73 L HA -0.002 4.338 4.340 -0.000 0.000 0.215 73 L C 0.494 177.356 176.870 -0.012 0.000 1.119 73 L CA 1.968 56.807 54.840 -0.002 0.000 0.790 73 L CB -0.455 41.623 42.059 0.030 0.000 0.919 73 L HN 0.366 nan 8.230 nan 0.000 0.443 74 E N -2.389 117.805 120.200 -0.011 0.000 2.372 74 E HA 0.546 4.896 4.350 -0.000 0.000 0.279 74 E C -0.435 176.158 176.600 -0.011 0.000 0.946 74 E CA -0.256 56.138 56.400 -0.010 0.000 0.769 74 E CB 1.641 31.345 29.700 0.007 0.000 1.230 74 E HN 0.032 nan 8.360 nan 0.000 0.442 75 G N 1.731 110.521 108.800 -0.016 0.000 2.592 75 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.684 75 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.684 75 G C -0.282 174.596 174.900 -0.037 0.000 1.291 75 G CA -0.276 44.817 45.100 -0.011 0.000 0.891 75 G HN 0.580 nan 8.290 nan 0.000 0.544 76 D N 0.329 120.714 120.400 -0.024 0.000 2.197 76 D HA 0.293 4.933 4.640 -0.000 0.000 0.212 76 D C 2.043 178.305 176.300 -0.063 0.000 0.963 76 D CA 1.361 55.338 54.000 -0.038 0.000 0.864 76 D CB -0.340 40.451 40.800 -0.015 0.000 1.009 76 D HN 1.390 nan 8.370 nan 0.000 0.479 77 A N 1.992 124.796 122.820 -0.027 0.000 2.512 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.276 77 A C -0.257 177.225 177.584 -0.169 0.000 0.917 77 A CA 0.587 52.611 52.037 -0.022 0.000 1.061 77 A CB -0.144 18.915 19.000 0.098 0.000 0.761 77 A HN 0.048 nan 8.150 nan 0.000 0.396 78 D N 1.059 121.397 120.400 -0.102 0.000 2.382 78 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 78 D C 0.055 176.196 176.300 -0.266 0.000 1.120 78 D CA -0.016 53.896 54.000 -0.146 0.000 0.890 78 D CB 1.067 41.843 40.800 -0.039 0.000 1.201 78 D HN 0.263 nan 8.370 nan 0.000 0.433 79 V N 2.899 122.612 119.914 -0.335 0.000 2.334 79 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 79 V C -0.083 176.010 176.094 -0.002 0.000 1.040 79 V CA -0.548 61.551 62.300 -0.335 0.000 0.866 79 V CB 0.531 32.085 31.823 -0.448 0.000 1.019 79 V HN 0.545 nan 8.190 nan 0.000 0.468 80 D N 1.650 122.160 120.400 0.184 0.000 2.493 80 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 80 D C 0.608 177.036 176.300 0.214 0.000 1.049 80 D CA -0.797 53.296 54.000 0.155 0.000 1.008 80 D CB 1.009 41.883 40.800 0.125 0.000 1.398 80 D HN 0.157 nan 8.370 nan 0.000 0.513 81 D N 0.124 120.610 120.400 0.145 0.000 2.204 81 D HA -0.301 4.339 4.640 -0.000 0.000 0.189 81 D C 1.408 177.794 176.300 0.143 0.000 1.006 81 D CA 1.921 56.001 54.000 0.134 0.000 0.855 81 D CB 0.018 40.871 40.800 0.089 0.000 0.946 81 D HN 0.754 nan 8.370 nan 0.000 0.448 82 E N -0.205 120.070 120.200 0.125 0.000 2.049 82 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 82 E C 2.092 178.754 176.600 0.103 0.000 1.007 82 E CA 1.455 57.908 56.400 0.089 0.000 0.809 82 E CB -0.294 29.454 29.700 0.079 0.000 0.749 82 E HN 0.371 nan 8.360 nan 0.000 0.450 83 W N 0.635 121.978 121.300 0.072 0.000 2.311 83 W HA -0.318 4.342 4.660 -0.000 0.000 0.326 83 W C 2.196 178.811 176.519 0.161 0.000 1.239 83 W CA 2.440 59.871 57.345 0.144 0.000 1.258 83 W CB -0.737 28.804 29.460 0.134 0.000 1.165 83 W HN -0.009 nan 8.180 nan 0.000 0.466 84 V N 1.421 121.655 119.914 0.533 0.000 2.250 84 V HA -0.418 3.702 4.120 -0.000 0.000 0.253 84 V C 2.394 178.573 176.094 0.141 0.000 1.065 84 V CA 2.659 65.205 62.300 0.411 0.000 1.039 84 V CB -2.160 29.855 31.823 0.319 0.000 0.647 84 V HN 0.435 nan 8.190 nan 0.000 0.446 85 A N -0.281 122.586 122.820 0.079 0.000 1.877 85 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 85 A C 2.049 179.556 177.584 -0.129 0.000 1.186 85 A CA 1.816 53.850 52.037 -0.004 0.000 0.620 85 A CB -0.504 18.499 19.000 0.005 0.000 0.822 85 A HN 0.672 nan 8.150 nan 0.000 0.443 86 E N -1.459 118.587 120.200 -0.255 0.000 2.494 86 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 86 E C 0.567 176.701 176.600 -0.776 0.000 1.074 86 E CA 0.254 56.379 56.400 -0.460 0.000 0.867 86 E CB 0.016 29.412 29.700 -0.508 0.000 0.924 86 E HN 0.722 nan 8.360 nan 0.000 0.502 87 H N -1.437 117.372 119.070 -0.436 0.000 3.051 87 H HA 0.140 4.696 4.556 -0.000 0.000 0.218 87 H C 0.601 175.789 175.328 -0.234 0.000 0.898 87 H CA 0.434 56.188 56.048 -0.490 0.000 0.989 87 H CB 0.889 29.962 29.762 -1.149 0.000 1.343 87 H HN -0.038 nan 8.280 nan 0.000 0.499 88 T N 1.632 116.184 114.554 -0.003 0.000 2.897 88 T HA 0.103 4.453 4.350 -0.000 0.000 0.278 88 T C 0.919 175.629 174.700 0.017 0.000 0.981 88 T CA -0.539 61.627 62.100 0.111 0.000 0.973 88 T CB 1.390 70.442 68.868 0.306 0.000 1.092 88 T HN 0.105 nan 8.240 nan 0.000 0.543 89 D N -0.428 119.932 120.400 -0.068 0.000 2.269 89 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 89 D C 0.231 176.243 176.300 -0.479 0.000 0.963 89 D CA 1.209 55.005 54.000 -0.341 0.000 0.864 89 D CB 0.034 40.510 40.800 -0.540 0.000 0.936 89 D HN 0.473 nan 8.370 nan 0.000 0.505 90 Y N 1.269 121.595 120.300 0.044 0.000 2.295 90 Y HA 0.110 4.660 4.550 -0.000 0.000 0.331 90 Y C 1.588 177.509 175.900 0.036 0.000 1.311 90 Y CA -0.561 57.569 58.100 0.050 0.000 1.430 90 Y CB 0.604 39.109 38.460 0.076 0.000 1.339 90 Y HN -0.263 nan 8.280 nan 0.000 0.552 91 D N -0.234 120.265 120.400 0.166 0.000 2.346 91 D HA 0.022 4.662 4.640 -0.000 0.000 0.206 91 D C -0.438 175.927 176.300 0.108 0.000 1.001 91 D CA 0.877 54.933 54.000 0.094 0.000 0.871 91 D CB 0.209 41.045 40.800 0.059 0.000 0.943 91 D HN 0.671 nan 8.370 nan 0.000 0.518 92 D N -0.996 119.493 120.400 0.149 0.000 2.694 92 D HA 0.047 4.687 4.640 -0.000 0.000 0.260 92 D C 1.075 177.454 176.300 0.131 0.000 1.250 92 D CA -0.658 53.418 54.000 0.126 0.000 0.763 92 D CB 0.757 41.610 40.800 0.088 0.000 1.311 92 D HN -0.202 nan 8.370 nan 0.000 0.420 93 I N 0.536 121.171 120.570 0.110 0.000 2.103 93 I HA -0.391 3.779 4.170 -0.000 0.000 0.241 93 I C 2.382 178.529 176.117 0.050 0.000 1.036 93 I CA 2.133 63.481 61.300 0.080 0.000 1.300 93 I CB -0.587 37.450 38.000 0.061 0.000 1.010 93 I HN 0.383 nan 8.210 nan 0.000 0.406 94 S N 0.693 116.427 115.700 0.056 0.000 2.378 94 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 94 S C 2.113 176.752 174.600 0.066 0.000 1.052 94 S CA 1.764 59.997 58.200 0.055 0.000 1.084 94 S CB -1.121 62.109 63.200 0.050 0.000 0.950 94 S HN 0.717 nan 8.310 nan 0.000 0.440 95 G N 1.522 110.375 108.800 0.089 0.000 2.476 95 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 95 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 95 G C 1.387 176.194 174.900 -0.155 0.000 1.164 95 G CA 1.224 46.401 45.100 0.129 0.000 0.768 95 G HN 0.413 nan 8.290 nan 0.000 0.560 96 L N 1.480 122.556 121.223 -0.244 0.000 1.994 96 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 96 L C 3.119 179.811 176.870 -0.297 0.000 1.071 96 L CA 2.255 56.798 54.840 -0.494 0.000 0.745 96 L CB -1.109 40.858 42.059 -0.153 0.000 0.892 96 L HN 0.280 nan 8.230 nan 0.000 0.431 97 A N -0.401 122.352 122.820 -0.111 0.000 1.852 97 A HA -0.360 3.960 4.320 -0.000 0.000 0.217 97 A C 2.310 179.858 177.584 -0.060 0.000 1.215 97 A CA 2.426 54.429 52.037 -0.057 0.000 0.641 97 A CB -1.635 17.370 19.000 0.008 0.000 0.838 97 A HN 0.588 nan 8.150 nan 0.000 0.450 98 F N 1.025 120.913 119.950 -0.103 0.000 2.063 98 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 98 F C 2.561 178.302 175.800 -0.098 0.000 1.105 98 F CA 1.824 59.779 58.000 -0.075 0.000 1.215 98 F CB -0.770 38.205 39.000 -0.041 0.000 0.972 98 F HN 0.306 nan 8.300 nan 0.000 0.483 99 A N 0.831 123.519 122.820 -0.220 0.000 1.884 99 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 99 A C 2.343 179.730 177.584 -0.328 0.000 1.197 99 A CA 2.278 54.137 52.037 -0.296 0.000 0.637 99 A CB -1.358 17.368 19.000 -0.456 0.000 0.827 99 A HN 0.546 nan 8.150 nan 0.000 0.450 100 L N -0.916 120.141 121.223 -0.276 0.000 1.955 100 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 100 L C 2.672 179.402 176.870 -0.233 0.000 1.072 100 L CA 1.590 56.307 54.840 -0.205 0.000 0.755 100 L CB -0.810 41.158 42.059 -0.151 0.000 0.888 100 L HN 0.389 nan 8.230 nan 0.000 0.432 101 L N 0.034 121.110 121.223 -0.246 0.000 2.051 101 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 101 L C 2.692 179.377 176.870 -0.310 0.000 1.076 101 L CA 1.945 56.644 54.840 -0.234 0.000 0.758 101 L CB -0.596 41.348 42.059 -0.191 0.000 0.890 101 L HN 0.483 nan 8.230 nan 0.000 0.433 102 S N -1.451 113.938 115.700 -0.518 0.000 2.607 102 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 102 S C 0.493 174.928 174.600 -0.274 0.000 0.969 102 S CA 0.030 57.948 58.200 -0.470 0.000 0.927 102 S CB -0.198 62.515 63.200 -0.810 0.000 0.772 102 S HN 0.520 nan 8.310 nan 0.000 0.533 103 E N -0.020 120.036 120.200 -0.240 0.000 2.257 103 E HA -0.213 4.137 4.350 -0.000 0.000 0.217 103 E C 0.283 176.818 176.600 -0.110 0.000 1.248 103 E CA 0.639 56.941 56.400 -0.162 0.000 0.691 103 E CB -1.333 28.278 29.700 -0.147 0.000 1.185 103 E HN 0.594 nan 8.360 nan 0.000 0.377 104 E N -0.197 119.945 120.200 -0.097 0.000 2.206 104 E HA 0.121 4.471 4.350 -0.000 0.000 0.195 104 E C 0.778 177.388 176.600 0.017 0.000 0.935 104 E CA 1.420 57.808 56.400 -0.019 0.000 0.875 104 E CB 0.784 30.498 29.700 0.024 0.000 0.841 104 E HN 0.235 nan 8.360 nan 0.000 0.477 105 T N -1.662 112.896 114.554 0.007 0.000 2.676 105 T HA 0.645 4.995 4.350 -0.000 0.000 0.269 105 T C -1.142 173.556 174.700 -0.004 0.000 0.952 105 T CA -0.033 62.090 62.100 0.039 0.000 1.040 105 T CB 1.082 70.022 68.868 0.119 0.000 1.352 105 T HN 0.204 nan 8.240 nan 0.000 0.554 106 T N -0.391 114.175 114.554 0.020 0.000 2.868 106 T HA 0.462 4.812 4.350 -0.000 0.000 0.306 106 T C 1.137 175.854 174.700 0.027 0.000 1.224 106 T CA -0.806 61.295 62.100 0.003 0.000 1.012 106 T CB 0.762 69.637 68.868 0.012 0.000 1.221 106 T HN 0.405 nan 8.240 nan 0.000 0.499 107 L N 0.324 121.555 121.223 0.014 0.000 2.261 107 L HA -0.087 4.253 4.340 -0.000 0.000 0.216 107 L C 3.047 179.947 176.870 0.051 0.000 1.114 107 L CA 1.202 56.059 54.840 0.028 0.000 0.777 107 L CB -0.503 41.557 42.059 0.001 0.000 0.910 107 L HN 0.665 nan 8.230 nan 0.000 0.440 108 R N 0.065 120.594 120.500 0.048 0.000 2.055 108 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 108 R C 2.138 178.481 176.300 0.071 0.000 1.143 108 R CA 1.280 57.413 56.100 0.055 0.000 0.945 108 R CB -0.328 30.002 30.300 0.050 0.000 0.841 108 R HN 0.376 nan 8.270 nan 0.000 0.429 109 E N 0.540 120.782 120.200 0.071 0.000 2.233 109 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 109 E C 1.588 178.250 176.600 0.105 0.000 1.004 109 E CA 1.023 57.471 56.400 0.079 0.000 0.819 109 E CB 0.074 29.821 29.700 0.078 0.000 0.738 109 E HN 0.293 nan 8.360 nan 0.000 0.478 110 Q N -1.019 118.859 119.800 0.131 0.000 2.319 110 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 110 Q C 1.063 177.191 176.000 0.213 0.000 0.896 110 Q CA 0.681 56.593 55.803 0.182 0.000 0.942 110 Q CB 1.351 30.226 28.738 0.228 0.000 1.083 110 Q HN 0.396 nan 8.270 nan 0.000 0.510 111 G N 0.740 109.640 108.800 0.167 0.000 2.132 111 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 111 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 111 G C -0.100 174.913 174.900 0.188 0.000 0.989 111 G CA -0.000 45.211 45.100 0.185 0.000 0.676 111 G HN 0.261 nan 8.290 nan 0.000 0.522 112 L N 0.271 121.562 121.223 0.113 0.000 2.313 112 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 112 L C 0.941 177.805 176.870 -0.010 0.000 1.010 112 L CA -0.850 53.993 54.840 0.006 0.000 0.814 112 L CB 1.909 43.959 42.059 -0.015 0.000 1.304 112 L HN 0.181 nan 8.230 nan 0.000 0.441 113 S N 0.815 116.483 115.700 -0.054 0.000 2.499 113 S HA 0.244 4.714 4.470 -0.000 0.000 0.275 113 S C -1.738 172.844 174.600 -0.029 0.000 1.257 113 S CA -1.202 56.974 58.200 -0.039 0.000 1.050 113 S CB 0.903 64.064 63.200 -0.065 0.000 0.937 113 S HN 0.358 nan 8.310 nan 0.000 0.490 114 P HA 0.003 nan 4.420 nan 0.000 0.227 114 P C -0.242 177.063 177.300 0.008 0.000 1.145 114 P CA 0.938 64.047 63.100 0.015 0.000 0.769 114 P CB -0.050 31.678 31.700 0.046 0.000 0.769 115 T N 0.394 114.937 114.554 -0.019 0.000 2.786 115 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 115 T C -0.106 174.521 174.700 -0.121 0.000 0.992 115 T CA -0.507 61.563 62.100 -0.050 0.000 0.954 115 T CB 0.955 69.798 68.868 -0.041 0.000 0.934 115 T HN -0.158 nan 8.240 nan 0.000 0.440 116 L N 4.168 125.331 121.223 -0.099 0.000 2.352 116 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 116 L C 0.771 177.562 176.870 -0.132 0.000 1.109 116 L CA -0.633 54.146 54.840 -0.101 0.000 0.952 116 L CB 0.000 42.029 42.059 -0.050 0.000 1.314 116 L HN 0.386 nan 8.230 nan 0.000 0.427 117 R N 3.676 124.030 120.500 -0.242 0.000 2.446 117 R HA 0.296 4.636 4.340 -0.000 0.000 0.314 117 R C -0.474 175.814 176.300 -0.021 0.000 1.003 117 R CA 0.061 56.013 56.100 -0.247 0.000 1.018 117 R CB 0.286 30.399 30.300 -0.312 0.000 0.945 117 R HN 0.507 nan 8.270 nan 0.000 0.419 118 L N 1.470 122.739 121.223 0.076 0.000 2.376 118 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 118 L C 0.315 177.261 176.870 0.127 0.000 1.035 118 L CA -1.116 53.779 54.840 0.092 0.000 0.800 118 L CB 0.917 43.029 42.059 0.087 0.000 1.290 118 L HN 0.552 nan 8.230 nan 0.000 0.462 119 H N 0.118 119.202 119.070 0.023 0.000 2.482 119 H HA 0.315 4.871 4.556 -0.000 0.000 0.344 119 H C -2.442 172.891 175.328 0.009 0.000 1.151 119 H CA -1.583 54.472 56.048 0.013 0.000 1.300 119 H CB 1.734 31.495 29.762 -0.001 0.000 1.494 119 H HN 0.208 nan 8.280 nan 0.000 0.542 120 P HA 0.023 nan 4.420 nan 0.000 0.267 120 P C -2.523 174.814 177.300 0.061 0.000 1.205 120 P CA -0.853 62.185 63.100 -0.103 0.000 0.765 120 P CB 0.193 31.757 31.700 -0.226 0.000 0.828 121 P HA -0.097 nan 4.420 nan 0.000 0.261 121 P C -0.452 176.866 177.300 0.030 0.000 1.173 121 P CA 0.639 63.759 63.100 0.032 0.000 0.760 121 P CB 0.588 32.286 31.700 -0.003 0.000 0.783 122 R N 2.461 122.992 120.500 0.052 0.000 2.298 122 R HA 0.395 4.735 4.340 -0.000 0.000 0.310 122 R C 1.383 177.692 176.300 0.014 0.000 1.068 122 R CA 0.134 56.255 56.100 0.035 0.000 0.957 122 R CB -0.103 30.208 30.300 0.018 0.000 1.003 122 R HN 0.834 nan 8.270 nan 0.000 0.454 123 G N 1.374 110.178 108.800 0.005 0.000 2.175 123 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 123 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 123 G C 0.556 175.454 174.900 -0.003 0.000 0.982 123 G CA 0.036 45.139 45.100 0.005 0.000 0.641 123 G HN 1.229 nan 8.290 nan 0.000 0.527 124 G N -0.398 108.381 108.800 -0.036 0.000 2.880 124 G HA2 0.202 4.162 3.960 -0.000 0.000 0.617 124 G HA3 0.202 4.162 3.960 -0.000 0.000 0.617 124 G C -0.094 174.800 174.900 -0.009 0.000 1.493 124 G CA 0.522 45.563 45.100 -0.097 0.000 0.916 124 G HN 2.107 nan 8.290 nan 0.000 0.553 125 H N -0.908 118.181 119.070 0.032 0.000 2.523 125 H HA 0.592 5.148 4.556 -0.000 0.000 0.345 125 H C 0.124 175.472 175.328 0.033 0.000 1.261 125 H CA -0.365 55.706 56.048 0.038 0.000 1.343 125 H CB 1.392 31.180 29.762 0.044 0.000 1.650 125 H HN 0.348 nan 8.280 nan 0.000 0.591 126 D N 0.281 120.794 120.400 0.188 0.000 2.371 126 D HA 0.142 4.782 4.640 -0.000 0.000 0.234 126 D C 0.914 177.242 176.300 0.047 0.000 1.049 126 D CA 1.255 55.308 54.000 0.088 0.000 0.907 126 D CB -0.197 40.625 40.800 0.038 0.000 0.891 126 D HN 0.837 nan 8.370 nan 0.000 0.531 127 G N -0.042 108.754 108.800 -0.006 0.000 2.674 127 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 127 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 127 G C 0.136 174.890 174.900 -0.243 0.000 1.195 127 G CA -0.392 44.660 45.100 -0.079 0.000 0.776 127 G HN 0.315 nan 8.290 nan 0.000 0.654 128 V N -2.074 117.697 119.914 -0.239 0.000 3.043 128 V HA 0.520 4.640 4.120 -0.000 0.000 0.357 128 V C 1.225 177.192 176.094 -0.210 0.000 1.372 128 V CA 0.747 62.908 62.300 -0.231 0.000 1.214 128 V CB 0.138 31.843 31.823 -0.197 0.000 1.224 128 V HN 0.663 nan 8.190 nan 0.000 0.507 129 K N -0.348 119.896 120.400 -0.260 0.000 2.380 129 K HA 0.348 4.668 4.320 -0.000 0.000 0.198 129 K C -0.138 176.063 176.600 -0.664 0.000 1.070 129 K CA 0.008 56.032 56.287 -0.438 0.000 1.040 129 K CB 0.434 32.638 32.500 -0.493 0.000 0.903 129 K HN 0.580 nan 8.250 nan 0.000 0.549 130 H N -0.110 118.903 119.070 -0.094 0.000 2.928 130 H HA 0.290 4.846 4.556 -0.000 0.000 0.371 130 H C -2.706 172.561 175.328 -0.101 0.000 1.186 130 H CA -2.218 53.777 56.048 -0.088 0.000 1.134 130 H CB 1.926 31.645 29.762 -0.072 0.000 1.824 130 H HN -0.123 nan 8.280 nan 0.000 0.554 131 P HA 0.048 nan 4.420 nan 0.000 0.278 131 P C 1.013 178.259 177.300 -0.089 0.000 1.258 131 P CA -0.389 62.682 63.100 -0.047 0.000 0.811 131 P CB 1.674 33.348 31.700 -0.043 0.000 1.063 132 V N 1.807 121.608 119.914 -0.187 0.000 2.250 132 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 132 V C 2.554 178.550 176.094 -0.163 0.000 1.060 132 V CA 2.249 64.394 62.300 -0.258 0.000 1.030 132 V CB -1.390 30.173 31.823 -0.434 0.000 0.643 132 V HN 0.643 nan 8.190 nan 0.000 0.445 133 K N -0.263 120.057 120.400 -0.133 0.000 2.113 133 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 133 K C 1.853 178.402 176.600 -0.085 0.000 1.047 133 K CA 1.846 58.075 56.287 -0.096 0.000 0.928 133 K CB -0.228 32.228 32.500 -0.073 0.000 0.716 133 K HN 0.580 nan 8.250 nan 0.000 0.446 134 E N -0.762 119.389 120.200 -0.081 0.000 2.465 134 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 134 E C 0.587 177.122 176.600 -0.109 0.000 1.053 134 E CA 0.187 56.525 56.400 -0.103 0.000 0.869 134 E CB 0.533 30.164 29.700 -0.115 0.000 0.977 134 E HN 0.522 nan 8.360 nan 0.000 0.483 135 G N 0.787 109.536 108.800 -0.085 0.000 2.175 135 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.244 135 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.244 135 G C 0.592 175.470 174.900 -0.037 0.000 0.982 135 G CA -0.170 44.890 45.100 -0.067 0.000 0.641 135 G HN 0.488 nan 8.290 nan 0.000 0.527 136 G N -0.988 107.800 108.800 -0.020 0.000 2.489 136 G HA2 0.469 4.429 3.960 -0.000 0.000 0.271 136 G HA3 0.469 4.429 3.960 -0.000 0.000 0.271 136 G C 0.585 175.445 174.900 -0.066 0.000 1.427 136 G CA 0.915 46.015 45.100 -0.000 0.000 1.057 136 G HN 0.570 nan 8.290 nan 0.000 0.532 137 Q N -1.884 117.872 119.800 -0.072 0.000 2.140 137 Q HA 0.302 4.642 4.340 -0.000 0.000 0.227 137 Q C 0.267 176.312 176.000 0.075 0.000 0.798 137 Q CA -0.075 55.719 55.803 -0.014 0.000 0.987 137 Q CB 0.159 28.846 28.738 -0.085 0.000 1.161 137 Q HN 0.420 nan 8.270 nan 0.000 0.480 138 L N 0.346 121.556 121.223 -0.022 0.000 2.350 138 L HA 0.733 5.073 4.340 -0.000 0.000 0.275 138 L C 0.805 177.661 176.870 -0.024 0.000 1.099 138 L CA 0.080 54.916 54.840 -0.006 0.000 0.808 138 L CB 1.055 43.073 42.059 -0.069 0.000 1.149 138 L HN 0.265 nan 8.230 nan 0.000 0.442 139 G N 1.842 110.641 108.800 -0.002 0.000 2.610 139 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.304 139 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.304 139 G C -0.781 173.722 174.900 -0.662 0.000 1.309 139 G CA -0.590 44.428 45.100 -0.137 0.000 0.906 139 G HN 0.769 nan 8.290 nan 0.000 0.521 140 K N 0.376 120.176 120.400 -1.001 0.000 2.382 140 K HA 0.386 4.706 4.320 -0.000 0.000 0.275 140 K C 0.313 176.656 176.600 -0.429 0.000 1.009 140 K CA -0.036 55.509 56.287 -1.236 0.000 0.970 140 K CB 0.067 32.262 32.500 -0.507 0.000 0.934 140 K HN 0.624 nan 8.250 nan 0.000 0.479 141 H N 1.098 119.859 119.070 -0.514 0.000 2.771 141 H HA 0.155 4.711 4.556 -0.000 0.000 0.344 141 H C -0.619 174.612 175.328 -0.162 0.000 1.260 141 H CA -1.105 54.786 56.048 -0.263 0.000 1.276 141 H CB 1.536 31.177 29.762 -0.202 0.000 1.881 141 H HN 0.664 nan 8.280 nan 0.000 0.615 142 D N -0.269 120.148 120.400 0.029 0.000 2.383 142 D HA 0.038 4.678 4.640 -0.000 0.000 0.248 142 D C 0.781 177.104 176.300 0.038 0.000 1.170 142 D CA -0.001 54.007 54.000 0.015 0.000 0.977 142 D CB 1.673 42.474 40.800 0.001 0.000 1.120 142 D HN 0.445 nan 8.370 nan 0.000 0.481 143 T N 0.459 115.035 114.554 0.036 0.000 2.821 143 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 143 T C 1.574 176.295 174.700 0.035 0.000 1.046 143 T CA 1.164 63.289 62.100 0.041 0.000 1.139 143 T CB 0.011 68.906 68.868 0.044 0.000 0.871 143 T HN 0.489 nan 8.240 nan 0.000 0.454 144 E N 0.333 120.552 120.200 0.031 0.000 2.152 144 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 144 E C 2.360 178.984 176.600 0.040 0.000 0.983 144 E CA 0.905 57.322 56.400 0.029 0.000 0.818 144 E CB -0.360 29.352 29.700 0.020 0.000 0.758 144 E HN 0.484 nan 8.360 nan 0.000 0.467 145 G N 1.987 110.819 108.800 0.054 0.000 2.511 145 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 145 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 145 G C 1.560 176.542 174.900 0.137 0.000 1.218 145 G CA 0.808 45.975 45.100 0.112 0.000 0.788 145 G HN 0.218 nan 8.290 nan 0.000 0.560 146 I N 1.717 122.330 120.570 0.071 0.000 2.194 146 I HA -0.159 4.011 4.170 -0.000 0.000 0.246 146 I C 2.363 178.472 176.117 -0.013 0.000 1.093 146 I CA 1.608 62.881 61.300 -0.045 0.000 1.355 146 I CB -1.023 36.949 38.000 -0.046 0.000 1.046 146 I HN 0.139 nan 8.210 nan 0.000 0.413 147 D N 1.013 121.422 120.400 0.015 0.000 2.106 147 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 147 D C 1.821 178.133 176.300 0.019 0.000 0.997 147 D CA 1.468 55.478 54.000 0.017 0.000 0.834 147 D CB -0.240 40.574 40.800 0.022 0.000 0.956 147 D HN 0.333 nan 8.370 nan 0.000 0.448 148 D N 0.014 120.433 120.400 0.031 0.000 2.137 148 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 148 D C 2.215 178.535 176.300 0.034 0.000 0.993 148 D CA 0.637 54.658 54.000 0.035 0.000 0.846 148 D CB -0.778 40.051 40.800 0.048 0.000 0.990 148 D HN 0.077 nan 8.370 nan 0.000 0.448 149 L N 1.101 122.349 121.223 0.042 0.000 2.010 149 L HA -0.228 4.112 4.340 -0.000 0.000 0.219 149 L C 2.439 179.322 176.870 0.021 0.000 1.077 149 L CA 1.618 56.479 54.840 0.035 0.000 0.773 149 L CB -0.873 41.182 42.059 -0.006 0.000 0.892 149 L HN 0.099 nan 8.230 nan 0.000 0.436 150 L N -1.058 120.165 121.223 0.001 0.000 2.127 150 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 150 L C 2.517 179.396 176.870 0.014 0.000 1.089 150 L CA 1.522 56.366 54.840 0.006 0.000 0.757 150 L CB -0.534 41.524 42.059 -0.002 0.000 0.899 150 L HN 0.425 nan 8.230 nan 0.000 0.434 151 E N -0.196 120.012 120.200 0.014 0.000 2.112 151 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 151 E C 2.277 178.884 176.600 0.011 0.000 0.979 151 E CA 0.855 57.261 56.400 0.010 0.000 0.814 151 E CB -0.025 29.681 29.700 0.010 0.000 0.762 151 E HN 0.468 nan 8.360 nan 0.000 0.460 152 A N 0.622 123.455 122.820 0.021 0.000 2.015 152 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 152 A C 1.870 179.477 177.584 0.038 0.000 1.163 152 A CA 0.956 53.008 52.037 0.025 0.000 0.646 152 A CB -0.176 18.845 19.000 0.035 0.000 0.806 152 A HN 0.151 nan 8.150 nan 0.000 0.448 153 M N -0.010 119.619 119.600 0.048 0.000 2.475 153 M HA 0.120 4.600 4.480 -0.000 0.000 0.261 153 M C 1.035 177.369 176.300 0.058 0.000 1.177 153 M CA -0.248 55.101 55.300 0.082 0.000 0.979 153 M CB -0.069 32.580 32.600 0.082 0.000 1.482 153 M HN 0.421 nan 8.290 nan 0.000 0.484 154 R N 0.000 120.509 120.500 0.016 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 154 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535