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 1vq9_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 0.000 176.210 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.169 55.300 -0.218 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 H N 1.910 120.961 119.070 -0.033 0.000 2.492 2 H HA 0.806 5.362 4.556 -0.000 0.000 0.345 2 H C 0.008 175.342 175.328 0.009 0.000 1.136 2 H CA -0.594 55.473 56.048 0.033 0.000 1.202 2 H CB 1.946 31.779 29.762 0.118 0.000 1.524 2 H HN 0.766 nan 8.280 nan 0.000 0.506 3 A N 4.078 127.003 122.820 0.174 0.000 2.301 3 A HA 0.352 4.672 4.320 -0.000 0.000 0.298 3 A C -0.753 176.886 177.584 0.093 0.000 1.185 3 A CA -0.495 51.589 52.037 0.078 0.000 0.830 3 A CB 0.323 19.345 19.000 0.038 0.000 1.112 3 A HN 0.560 nan 8.150 nan 0.000 0.508 4 L N 3.986 125.244 121.223 0.058 0.000 2.333 4 L HA 0.570 4.910 4.340 -0.000 0.000 0.280 4 L C -1.242 175.655 176.870 0.044 0.000 1.004 4 L CA -0.514 54.363 54.840 0.061 0.000 0.820 4 L CB 1.760 43.834 42.059 0.025 0.000 1.247 4 L HN 0.476 nan 8.230 nan 0.000 0.416 5 V N 4.279 124.218 119.914 0.042 0.000 2.531 5 V HA 0.267 4.387 4.120 -0.000 0.000 0.301 5 V C -0.077 176.047 176.094 0.048 0.000 1.034 5 V CA -0.673 61.651 62.300 0.040 0.000 0.865 5 V CB 1.923 33.752 31.823 0.011 0.000 0.995 5 V HN 0.756 nan 8.190 nan 0.000 0.424 6 Q N 3.637 123.477 119.800 0.066 0.000 2.293 6 Q HA 0.390 4.730 4.340 -0.000 0.000 0.263 6 Q C -0.046 175.990 176.000 0.060 0.000 1.002 6 Q CA -0.024 55.819 55.803 0.067 0.000 0.910 6 Q CB 0.861 29.631 28.738 0.053 0.000 1.185 6 Q HN 0.804 nan 8.270 nan 0.000 0.401 7 L N 3.136 124.391 121.223 0.053 0.000 2.701 7 L HA 0.332 4.672 4.340 -0.000 0.000 0.238 7 L C 0.329 177.237 176.870 0.062 0.000 1.106 7 L CA 0.045 54.898 54.840 0.023 0.000 0.898 7 L CB 0.385 42.384 42.059 -0.100 0.000 1.188 7 L HN 0.519 nan 8.230 nan 0.000 0.508 8 R N 0.338 120.906 120.500 0.113 0.000 2.494 8 R HA 0.466 4.806 4.340 -0.000 0.000 0.305 8 R C 0.215 176.592 176.300 0.129 0.000 0.959 8 R CA -0.507 55.686 56.100 0.156 0.000 0.864 8 R CB 1.817 32.277 30.300 0.268 0.000 1.159 8 R HN -0.014 nan 8.270 nan 0.000 0.446 9 G N 0.944 109.791 108.800 0.078 0.000 2.771 9 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.242 9 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.242 9 G C 0.672 175.555 174.900 -0.029 0.000 1.233 9 G CA -0.199 44.911 45.100 0.017 0.000 0.858 9 G HN 0.860 nan 8.290 nan 0.000 0.591 10 E N -1.370 118.784 120.200 -0.076 0.000 2.299 10 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 10 E C 0.659 177.195 176.600 -0.106 0.000 0.998 10 E CA -0.173 56.152 56.400 -0.125 0.000 0.851 10 E CB -0.012 29.615 29.700 -0.122 0.000 0.795 10 E HN 0.144 nan 8.360 nan 0.000 0.492 11 V N 3.324 123.200 119.914 -0.063 0.000 2.493 11 V HA -0.082 4.038 4.120 -0.000 0.000 0.292 11 V C 0.226 176.291 176.094 -0.048 0.000 1.016 11 V CA 0.388 62.658 62.300 -0.049 0.000 1.097 11 V CB -0.227 31.578 31.823 -0.029 0.000 0.947 11 V HN 0.482 nan 8.190 nan 0.000 0.479 12 N N 1.461 120.124 118.700 -0.062 0.000 2.878 12 N HA -0.195 4.545 4.740 -0.000 0.000 0.247 12 N C -0.098 175.338 175.510 -0.123 0.000 1.021 12 N CA 1.233 54.239 53.050 -0.073 0.000 0.873 12 N CB -0.771 37.692 38.487 -0.040 0.000 1.128 12 N HN 0.806 nan 8.380 nan 0.000 0.571 13 M N 1.652 121.148 119.600 -0.173 0.000 2.211 13 M HA 0.114 4.594 4.480 -0.000 0.000 0.356 13 M C 0.329 176.488 176.300 -0.235 0.000 1.216 13 M CA -0.239 54.862 55.300 -0.332 0.000 1.134 13 M CB 0.550 32.846 32.600 -0.506 0.000 1.564 13 M HN 0.015 nan 8.290 nan 0.000 0.463 14 H N 3.559 122.527 119.070 -0.171 0.000 3.064 14 H HA -0.021 4.534 4.556 -0.000 0.000 0.329 14 H C 0.952 176.204 175.328 -0.127 0.000 1.020 14 H CA 0.719 56.708 56.048 -0.098 0.000 1.402 14 H CB 0.724 30.459 29.762 -0.046 0.000 1.379 14 H HN 0.805 nan 8.280 nan 0.000 0.594 15 T N 2.138 116.732 114.554 0.068 0.000 2.708 15 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 15 T C 1.504 176.189 174.700 -0.025 0.000 1.037 15 T CA 1.604 63.701 62.100 -0.006 0.000 1.146 15 T CB -0.090 68.777 68.868 -0.002 0.000 0.865 15 T HN 0.715 nan 8.240 nan 0.000 0.435 16 D N 1.351 121.739 120.400 -0.019 0.000 2.218 16 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 16 D C 1.878 178.154 176.300 -0.040 0.000 0.976 16 D CA 0.814 54.791 54.000 -0.038 0.000 0.853 16 D CB -0.692 40.075 40.800 -0.055 0.000 0.939 16 D HN 0.425 nan 8.370 nan 0.000 0.481 17 I N -0.204 120.346 120.570 -0.034 0.000 2.500 17 I HA -0.159 4.011 4.170 -0.000 0.000 0.252 17 I C 2.741 178.782 176.117 -0.127 0.000 1.142 17 I CA 0.639 61.901 61.300 -0.064 0.000 1.451 17 I CB -0.298 37.653 38.000 -0.081 0.000 1.093 17 I HN 0.045 nan 8.210 nan 0.000 0.430 18 Q N 0.926 120.641 119.800 -0.143 0.000 2.083 18 Q HA -0.212 4.128 4.340 -0.000 0.000 0.198 18 Q C 1.602 177.540 176.000 -0.104 0.000 0.969 18 Q CA 1.580 57.293 55.803 -0.151 0.000 0.838 18 Q CB 0.181 28.835 28.738 -0.140 0.000 0.900 18 Q HN 0.403 nan 8.270 nan 0.000 0.436 19 D N -0.426 119.929 120.400 -0.073 0.000 2.144 19 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 19 D C 1.764 178.029 176.300 -0.059 0.000 0.984 19 D CA 1.552 55.520 54.000 -0.054 0.000 0.834 19 D CB -0.334 40.442 40.800 -0.039 0.000 0.955 19 D HN 0.240 nan 8.370 nan 0.000 0.465 20 T N 1.069 115.587 114.554 -0.060 0.000 2.746 20 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 20 T C 2.191 176.854 174.700 -0.062 0.000 1.039 20 T CA 0.539 62.608 62.100 -0.053 0.000 1.142 20 T CB -0.279 68.564 68.868 -0.042 0.000 0.866 20 T HN 0.137 nan 8.240 nan 0.000 0.444 21 L N 0.673 121.845 121.223 -0.084 0.000 2.012 21 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 21 L C 2.756 179.528 176.870 -0.164 0.000 1.073 21 L CA 1.567 56.346 54.840 -0.103 0.000 0.748 21 L CB -0.567 41.422 42.059 -0.117 0.000 0.891 21 L HN 0.358 nan 8.230 nan 0.000 0.431 22 E N -0.413 119.669 120.200 -0.197 0.000 2.153 22 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 22 E C 2.243 178.755 176.600 -0.147 0.000 0.988 22 E CA 1.080 57.297 56.400 -0.305 0.000 0.811 22 E CB -0.080 29.541 29.700 -0.132 0.000 0.746 22 E HN 0.510 nan 8.360 nan 0.000 0.466 23 M N 0.143 119.703 119.600 -0.068 0.000 2.296 23 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 23 M C 1.396 177.700 176.300 0.006 0.000 1.064 23 M CA 0.964 56.253 55.300 -0.017 0.000 1.109 23 M CB 0.169 32.755 32.600 -0.022 0.000 1.396 23 M HN 0.077 nan 8.290 nan 0.000 0.430 24 L N 0.593 121.807 121.223 -0.014 0.000 2.688 24 L HA 0.119 4.459 4.340 -0.000 0.000 0.234 24 L C 0.127 176.991 176.870 -0.011 0.000 1.192 24 L CA -0.277 54.580 54.840 0.029 0.000 0.984 24 L CB -0.558 41.519 42.059 0.030 0.000 1.232 24 L HN 0.394 nan 8.230 nan 0.000 0.465 25 N N 1.079 119.750 118.700 -0.047 0.000 2.708 25 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 25 N C 0.085 175.549 175.510 -0.076 0.000 1.123 25 N CA 1.211 54.242 53.050 -0.031 0.000 0.739 25 N CB -1.266 37.266 38.487 0.074 0.000 1.113 25 N HN 0.578 nan 8.380 nan 0.000 0.561 26 I N -1.957 118.494 120.570 -0.198 0.000 2.354 26 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 26 I C 0.440 176.396 176.117 -0.268 0.000 0.989 26 I CA -0.502 60.762 61.300 -0.060 0.000 1.188 26 I CB 1.110 39.112 38.000 0.004 0.000 1.342 26 I HN -0.061 nan 8.210 nan 0.000 0.457 27 H N 4.598 123.755 119.070 0.145 0.000 3.233 27 H HA 0.429 4.985 4.556 -0.000 0.000 0.263 27 H C -0.612 174.544 175.328 -0.287 0.000 1.168 27 H CA -0.222 55.821 56.048 -0.009 0.000 1.159 27 H CB 0.394 30.203 29.762 0.078 0.000 1.593 27 H HN 0.604 nan 8.280 nan 0.000 0.580 28 H N -0.895 118.017 119.070 -0.262 0.000 2.985 28 H HA 0.272 4.828 4.556 -0.000 0.000 0.360 28 H C -0.569 174.588 175.328 -0.286 0.000 1.221 28 H CA -1.118 54.690 56.048 -0.400 0.000 1.121 28 H CB 2.070 31.362 29.762 -0.784 0.000 1.854 28 H HN -0.149 nan 8.280 nan 0.000 0.551 29 V N 2.182 122.074 119.914 -0.036 0.000 2.843 29 V HA -0.112 4.008 4.120 -0.000 0.000 0.305 29 V C 0.728 176.855 176.094 0.055 0.000 1.065 29 V CA 0.467 62.777 62.300 0.017 0.000 1.116 29 V CB 0.476 32.319 31.823 0.033 0.000 0.968 29 V HN 0.916 nan 8.190 nan 0.000 0.487 30 N N 0.336 119.095 118.700 0.099 0.000 2.951 30 N HA -0.191 4.549 4.740 -0.000 0.000 0.213 30 N C 0.345 175.986 175.510 0.217 0.000 0.877 30 N CA 1.420 54.554 53.050 0.140 0.000 1.042 30 N CB -1.288 37.276 38.487 0.129 0.000 1.005 30 N HN 0.905 nan 8.380 nan 0.000 0.604 31 H N -0.150 118.957 119.070 0.062 0.000 2.815 31 H HA 0.307 4.862 4.556 -0.000 0.000 0.350 31 H C 0.432 175.781 175.328 0.034 0.000 1.080 31 H CA 0.465 56.543 56.048 0.050 0.000 1.433 31 H CB 1.017 30.830 29.762 0.085 0.000 1.432 31 H HN 0.356 nan 8.280 nan 0.000 0.592 32 C N 3.298 122.658 119.300 0.099 0.000 2.634 32 C HA 0.575 5.035 4.460 -0.000 0.000 0.313 32 C C 0.102 175.104 174.990 0.021 0.000 1.198 32 C CA -0.155 58.893 59.018 0.049 0.000 1.605 32 C CB 1.575 29.329 27.740 0.022 0.000 2.196 32 C HN 0.850 nan 8.230 nan 0.000 0.486 33 T N 3.693 118.257 114.554 0.016 0.000 2.883 33 T HA 0.670 5.020 4.350 -0.000 0.000 0.296 33 T C -1.569 173.121 174.700 -0.016 0.000 1.117 33 T CA -0.474 61.624 62.100 -0.002 0.000 1.006 33 T CB 1.098 69.969 68.868 0.004 0.000 1.191 33 T HN 0.704 nan 8.240 nan 0.000 0.508 34 L N 3.301 124.499 121.223 -0.042 0.000 2.316 34 L HA 0.729 5.069 4.340 -0.000 0.000 0.280 34 L C -0.367 176.427 176.870 -0.126 0.000 1.006 34 L CA -1.088 53.715 54.840 -0.062 0.000 0.836 34 L CB 1.585 43.604 42.059 -0.067 0.000 1.221 34 L HN 0.378 nan 8.230 nan 0.000 0.418 35 V N 5.272 125.094 119.914 -0.152 0.000 2.495 35 V HA 0.638 4.758 4.120 -0.000 0.000 0.298 35 V C -2.348 173.520 176.094 -0.376 0.000 1.031 35 V CA -2.168 59.924 62.300 -0.346 0.000 0.871 35 V CB 2.399 34.032 31.823 -0.316 0.000 0.988 35 V HN 0.448 nan 8.190 nan 0.000 0.432 36 P HA 0.201 nan 4.420 nan 0.000 0.269 36 P C -0.911 176.235 177.300 -0.257 0.000 1.215 36 P CA 0.049 62.939 63.100 -0.349 0.000 0.780 36 P CB 0.335 31.852 31.700 -0.306 0.000 0.898 37 E N 1.044 121.146 120.200 -0.163 0.000 1.924 37 E HA 0.211 4.561 4.350 -0.000 0.000 0.261 37 E C -0.348 176.255 176.600 0.006 0.000 1.088 37 E CA -0.074 56.271 56.400 -0.093 0.000 0.909 37 E CB 0.113 29.704 29.700 -0.182 0.000 1.112 37 E HN 0.365 nan 8.360 nan 0.000 0.425 38 T N 1.022 115.641 114.554 0.108 0.000 2.926 38 T HA 0.100 4.450 4.350 -0.000 0.000 0.289 38 T C 0.727 175.485 174.700 0.096 0.000 1.054 38 T CA -0.802 61.371 62.100 0.122 0.000 1.015 38 T CB 1.526 70.525 68.868 0.217 0.000 1.167 38 T HN 0.242 nan 8.240 nan 0.000 0.526 39 D N 0.990 121.421 120.400 0.052 0.000 2.097 39 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 39 D C 2.174 178.481 176.300 0.011 0.000 0.989 39 D CA 1.377 55.394 54.000 0.028 0.000 0.827 39 D CB -0.300 40.507 40.800 0.011 0.000 0.966 39 D HN 0.559 nan 8.370 nan 0.000 0.456 40 A N 0.521 123.327 122.820 -0.023 0.000 1.851 40 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 40 A C 2.163 179.676 177.584 -0.120 0.000 1.195 40 A CA 1.338 53.308 52.037 -0.111 0.000 0.622 40 A CB -1.373 17.499 19.000 -0.213 0.000 0.831 40 A HN 0.270 nan 8.150 nan 0.000 0.444 41 Y N -0.595 119.689 120.300 -0.026 0.000 2.256 41 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 41 Y C 2.644 178.517 175.900 -0.046 0.000 1.155 41 Y CA 1.742 59.821 58.100 -0.036 0.000 1.203 41 Y CB -0.199 38.241 38.460 -0.033 0.000 0.980 41 Y HN 0.281 nan 8.280 nan 0.000 0.530 42 R N 0.144 120.715 120.500 0.118 0.000 2.083 42 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 42 R C 2.549 178.856 176.300 0.011 0.000 1.137 42 R CA 1.490 57.625 56.100 0.059 0.000 0.951 42 R CB -0.828 29.507 30.300 0.059 0.000 0.851 42 R HN 0.442 nan 8.270 nan 0.000 0.434 43 G N 0.701 109.502 108.800 0.001 0.000 2.446 43 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 43 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 43 G C 1.458 176.343 174.900 -0.025 0.000 1.168 43 G CA 1.038 46.129 45.100 -0.014 0.000 0.771 43 G HN 0.241 nan 8.290 nan 0.000 0.551 44 M N 0.521 120.103 119.600 -0.029 0.000 2.082 44 M HA -0.134 4.346 4.480 -0.000 0.000 0.258 44 M C 2.892 179.163 176.300 -0.049 0.000 1.071 44 M CA 2.110 57.393 55.300 -0.030 0.000 1.103 44 M CB -0.743 31.849 32.600 -0.012 0.000 1.307 44 M HN 0.250 nan 8.290 nan 0.000 0.409 45 V N -1.551 118.305 119.914 -0.096 0.000 2.407 45 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 45 V C 2.388 178.356 176.094 -0.211 0.000 1.055 45 V CA 1.722 63.877 62.300 -0.242 0.000 1.049 45 V CB -1.797 29.717 31.823 -0.516 0.000 0.662 45 V HN 0.419 nan 8.190 nan 0.000 0.455 46 A N 0.371 123.117 122.820 -0.124 0.000 2.024 46 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 46 A C 2.413 180.001 177.584 0.007 0.000 1.164 46 A CA 2.197 54.212 52.037 -0.036 0.000 0.643 46 A CB -0.583 18.416 19.000 -0.001 0.000 0.806 46 A HN 0.672 nan 8.150 nan 0.000 0.451 47 K N -0.596 119.805 120.400 0.002 0.000 2.167 47 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 47 K C 1.018 177.674 176.600 0.094 0.000 1.052 47 K CA 1.164 57.474 56.287 0.039 0.000 0.956 47 K CB 0.032 32.542 32.500 0.016 0.000 0.735 47 K HN 0.232 nan 8.250 nan 0.000 0.451 48 V N 2.243 122.200 119.914 0.071 0.000 3.649 48 V HA -0.072 4.048 4.120 -0.000 0.000 0.275 48 V C 1.676 177.882 176.094 0.187 0.000 1.281 48 V CA 0.303 62.696 62.300 0.156 0.000 1.143 48 V CB -0.280 31.583 31.823 0.066 0.000 0.892 48 V HN 0.429 nan 8.190 nan 0.000 0.441 49 N N 1.801 120.568 118.700 0.111 0.000 2.182 49 N HA -0.238 4.502 4.740 -0.000 0.000 0.192 49 N C 1.161 176.724 175.510 0.089 0.000 1.007 49 N CA 1.987 55.119 53.050 0.137 0.000 0.873 49 N CB 0.060 38.625 38.487 0.131 0.000 0.998 49 N HN 0.552 nan 8.380 nan 0.000 0.436 50 D N -1.381 118.998 120.400 -0.035 0.000 2.339 50 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 50 D C 0.199 176.123 176.300 -0.627 0.000 1.050 50 D CA 0.259 54.050 54.000 -0.348 0.000 0.856 50 D CB -0.007 40.473 40.800 -0.534 0.000 0.922 50 D HN 0.357 nan 8.370 nan 0.000 0.518 51 F N 0.308 120.272 119.950 0.022 0.000 2.724 51 F HA 0.229 4.756 4.527 -0.000 0.000 0.310 51 F C 0.349 176.154 175.800 0.009 0.000 1.107 51 F CA -0.381 57.621 58.000 0.004 0.000 1.218 51 F CB 0.971 39.968 39.000 -0.006 0.000 1.042 51 F HN -0.283 nan 8.300 nan 0.000 0.540 52 V N -0.200 119.801 119.914 0.146 0.000 3.156 52 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 52 V C -1.435 174.726 176.094 0.112 0.000 1.234 52 V CA -0.969 61.407 62.300 0.127 0.000 1.065 52 V CB 2.201 34.113 31.823 0.147 0.000 1.088 52 V HN -0.057 nan 8.190 nan 0.000 0.451 53 A N 2.407 125.265 122.820 0.063 0.000 2.359 53 A HA 0.941 5.261 4.320 -0.000 0.000 0.303 53 A C -1.177 176.376 177.584 -0.051 0.000 1.066 53 A CA -0.342 51.624 52.037 -0.117 0.000 0.730 53 A CB 1.115 19.923 19.000 -0.320 0.000 1.211 53 A HN 1.579 nan 8.150 nan 0.000 0.439 54 F N 0.373 120.163 119.950 -0.267 0.000 2.715 54 F HA 0.966 5.493 4.527 -0.000 0.000 0.318 54 F C 0.099 175.750 175.800 -0.248 0.000 1.141 54 F CA -0.397 57.468 58.000 -0.225 0.000 0.950 54 F CB 1.246 40.141 39.000 -0.174 0.000 1.374 54 F HN 1.480 nan 8.300 nan 0.000 0.477 55 G N 0.388 109.116 108.800 -0.121 0.000 2.350 55 G HA2 0.292 4.252 3.960 -0.000 0.000 0.304 55 G HA3 0.292 4.252 3.960 -0.000 0.000 0.304 55 G C -2.333 172.666 174.900 0.165 0.000 1.421 55 G CA -0.947 44.043 45.100 -0.184 0.000 0.934 55 G HN 1.067 nan 8.290 nan 0.000 0.632 56 E N 1.282 121.665 120.200 0.306 0.000 2.259 56 E HA 0.500 4.850 4.350 -0.000 0.000 0.281 56 E C -1.967 174.689 176.600 0.093 0.000 1.037 56 E CA -1.658 54.880 56.400 0.230 0.000 0.854 56 E CB 1.393 31.197 29.700 0.174 0.000 1.051 56 E HN 0.268 nan 8.360 nan 0.000 0.409 57 P HA 0.078 nan 4.420 nan 0.000 0.280 57 P C -0.861 176.452 177.300 0.022 0.000 1.272 57 P CA -0.603 62.514 63.100 0.030 0.000 0.819 57 P CB 1.274 32.984 31.700 0.017 0.000 1.122 58 S N -0.349 115.363 115.700 0.020 0.000 2.601 58 S HA 0.090 4.560 4.470 -0.000 0.000 0.271 58 S C 1.441 176.053 174.600 0.020 0.000 1.305 58 S CA -0.209 58.004 58.200 0.022 0.000 1.022 58 S CB 1.050 64.264 63.200 0.023 0.000 0.940 58 S HN 0.498 nan 8.310 nan 0.000 0.525 59 Q N 1.272 121.091 119.800 0.031 0.000 2.062 59 Q HA -0.248 4.092 4.340 -0.000 0.000 0.209 59 Q C 1.765 177.785 176.000 0.032 0.000 0.996 59 Q CA 2.478 58.306 55.803 0.043 0.000 0.859 59 Q CB -0.395 28.391 28.738 0.081 0.000 0.920 59 Q HN 0.838 nan 8.270 nan 0.000 0.415 60 E N -0.461 119.757 120.200 0.030 0.000 2.035 60 E HA -0.229 4.121 4.350 -0.000 0.000 0.204 60 E C 2.124 178.732 176.600 0.014 0.000 1.025 60 E CA 2.095 58.508 56.400 0.022 0.000 0.835 60 E CB -0.690 29.022 29.700 0.020 0.000 0.764 60 E HN 0.510 nan 8.360 nan 0.000 0.457 61 T N 2.328 116.889 114.554 0.012 0.000 2.665 61 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 61 T C 1.937 176.637 174.700 0.001 0.000 1.035 61 T CA 1.347 63.451 62.100 0.006 0.000 1.151 61 T CB -0.456 68.417 68.868 0.008 0.000 0.862 61 T HN 0.032 nan 8.240 nan 0.000 0.438 62 L N 1.311 122.534 121.223 0.000 0.000 2.127 62 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 62 L C 2.208 179.072 176.870 -0.011 0.000 1.089 62 L CA 1.724 56.558 54.840 -0.010 0.000 0.757 62 L CB -0.665 41.384 42.059 -0.016 0.000 0.899 62 L HN 0.300 nan 8.230 nan 0.000 0.434 63 E N -1.491 118.709 120.200 -0.000 0.000 2.072 63 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 63 E C 1.918 178.516 176.600 -0.003 0.000 0.982 63 E CA 1.524 57.926 56.400 0.002 0.000 0.803 63 E CB -0.088 29.621 29.700 0.015 0.000 0.755 63 E HN 0.534 nan 8.360 nan 0.000 0.453 64 T N 0.818 115.370 114.554 -0.004 0.000 2.674 64 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 64 T C 2.093 176.783 174.700 -0.017 0.000 1.039 64 T CA 1.168 63.263 62.100 -0.008 0.000 1.150 64 T CB -0.340 68.524 68.868 -0.007 0.000 0.864 64 T HN -0.029 nan 8.240 nan 0.000 0.427 65 V N 1.453 121.356 119.914 -0.018 0.000 2.332 65 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 65 V C 2.531 178.602 176.094 -0.039 0.000 1.055 65 V CA 1.487 63.772 62.300 -0.025 0.000 1.038 65 V CB -0.692 31.119 31.823 -0.021 0.000 0.651 65 V HN 0.417 nan 8.190 nan 0.000 0.450 66 L N -0.246 120.954 121.223 -0.038 0.000 2.012 66 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 66 L C 2.757 179.592 176.870 -0.058 0.000 1.073 66 L CA 1.736 56.545 54.840 -0.052 0.000 0.748 66 L CB -0.862 41.173 42.059 -0.041 0.000 0.891 66 L HN 0.381 nan 8.230 nan 0.000 0.431 67 A N -0.854 121.944 122.820 -0.036 0.000 1.859 67 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 67 A C 2.431 179.986 177.584 -0.049 0.000 1.198 67 A CA 2.766 54.784 52.037 -0.033 0.000 0.629 67 A CB -1.135 17.856 19.000 -0.014 0.000 0.830 67 A HN 0.402 nan 8.150 nan 0.000 0.446 68 T N -2.176 112.351 114.554 -0.044 0.000 2.904 68 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 68 T C 1.598 176.262 174.700 -0.060 0.000 1.059 68 T CA 1.374 63.445 62.100 -0.048 0.000 1.137 68 T CB -0.144 68.700 68.868 -0.041 0.000 0.879 68 T HN 0.385 nan 8.240 nan 0.000 0.467 69 R N 0.085 120.543 120.500 -0.070 0.000 2.531 69 R HA 0.482 4.822 4.340 -0.000 0.000 0.316 69 R C 0.462 176.692 176.300 -0.118 0.000 0.955 69 R CA -0.010 56.039 56.100 -0.084 0.000 1.120 69 R CB -0.049 30.211 30.300 -0.066 0.000 1.361 69 R HN 0.327 nan 8.270 nan 0.000 0.534 70 A N 1.774 124.515 122.820 -0.133 0.000 2.407 70 A HA 0.338 4.658 4.320 -0.000 0.000 0.248 70 A C -0.166 177.272 177.584 -0.243 0.000 1.082 70 A CA 0.201 52.134 52.037 -0.174 0.000 0.785 70 A CB 0.454 19.351 19.000 -0.173 0.000 1.020 70 A HN 0.163 nan 8.150 nan 0.000 0.489 71 E N 1.700 121.745 120.200 -0.258 0.000 2.393 71 E HA 0.455 4.805 4.350 -0.000 0.000 0.273 71 E C -2.826 173.574 176.600 -0.333 0.000 0.918 71 E CA -2.027 54.196 56.400 -0.295 0.000 0.773 71 E CB 1.767 31.350 29.700 -0.194 0.000 1.275 71 E HN 0.406 nan 8.360 nan 0.000 0.451 72 P HA 0.030 nan 4.420 nan 0.000 0.274 72 P C 0.393 177.643 177.300 -0.084 0.000 1.256 72 P CA -0.467 62.495 63.100 -0.229 0.000 0.795 72 P CB 0.608 32.232 31.700 -0.125 0.000 1.038 73 L N -0.106 121.117 121.223 0.001 0.000 2.131 73 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 73 L C 0.661 177.533 176.870 0.002 0.000 1.092 73 L CA 1.996 56.842 54.840 0.011 0.000 0.759 73 L CB -0.699 41.386 42.059 0.044 0.000 0.903 73 L HN 0.423 nan 8.230 nan 0.000 0.435 74 E N -2.178 118.026 120.200 0.007 0.000 2.366 74 E HA 0.529 4.879 4.350 -0.000 0.000 0.278 74 E C -0.272 176.328 176.600 0.001 0.000 0.923 74 E CA -0.218 56.184 56.400 0.003 0.000 0.761 74 E CB 1.778 31.488 29.700 0.017 0.000 1.231 74 E HN 0.038 nan 8.360 nan 0.000 0.443 75 G N 1.765 110.561 108.800 -0.006 0.000 2.746 75 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.685 75 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.685 75 G C -0.233 174.651 174.900 -0.027 0.000 1.350 75 G CA -0.253 44.845 45.100 -0.003 0.000 0.837 75 G HN 0.680 nan 8.290 nan 0.000 0.564 76 D N 0.548 120.936 120.400 -0.019 0.000 2.328 76 D HA 0.348 4.988 4.640 -0.000 0.000 0.221 76 D C 1.717 177.992 176.300 -0.040 0.000 1.072 76 D CA 0.818 54.796 54.000 -0.037 0.000 0.850 76 D CB -0.077 40.710 40.800 -0.021 0.000 0.922 76 D HN 1.006 nan 8.370 nan 0.000 0.516 77 A N 1.311 124.123 122.820 -0.014 0.000 2.573 77 A HA -0.087 4.232 4.320 -0.000 0.000 0.250 77 A C 0.410 177.929 177.584 -0.109 0.000 1.049 77 A CA 0.148 52.202 52.037 0.027 0.000 0.767 77 A CB 0.078 19.185 19.000 0.178 0.000 0.965 77 A HN 0.074 nan 8.150 nan 0.000 0.514 78 D N 1.805 122.176 120.400 -0.048 0.000 2.443 78 D HA 0.243 4.883 4.640 -0.000 0.000 0.239 78 D C -0.375 175.789 176.300 -0.227 0.000 1.136 78 D CA 0.333 54.268 54.000 -0.109 0.000 0.879 78 D CB 0.832 41.623 40.800 -0.015 0.000 1.195 78 D HN 0.176 nan 8.370 nan 0.000 0.443 79 V N 4.758 124.470 119.914 -0.336 0.000 2.311 79 V HA 0.299 4.418 4.120 -0.000 0.000 0.275 79 V C -0.162 175.900 176.094 -0.053 0.000 1.022 79 V CA -0.511 61.549 62.300 -0.399 0.000 0.830 79 V CB 1.097 32.553 31.823 -0.611 0.000 1.012 79 V HN 0.612 nan 8.190 nan 0.000 0.452 80 D N 1.825 122.316 120.400 0.151 0.000 2.636 80 D HA 0.326 4.966 4.640 -0.000 0.000 0.275 80 D C 0.518 176.944 176.300 0.209 0.000 1.130 80 D CA -0.769 53.314 54.000 0.139 0.000 1.031 80 D CB 0.752 41.620 40.800 0.115 0.000 1.451 80 D HN 0.132 nan 8.370 nan 0.000 0.505 81 D N -0.109 120.377 120.400 0.143 0.000 2.133 81 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 81 D C 1.448 177.839 176.300 0.152 0.000 1.001 81 D CA 1.641 55.724 54.000 0.138 0.000 0.844 81 D CB 0.060 40.914 40.800 0.091 0.000 0.944 81 D HN 0.718 nan 8.370 nan 0.000 0.447 82 E N -0.342 119.941 120.200 0.139 0.000 2.085 82 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 82 E C 2.096 178.781 176.600 0.142 0.000 0.994 82 E CA 1.125 57.591 56.400 0.110 0.000 0.801 82 E CB -0.225 29.533 29.700 0.096 0.000 0.743 82 E HN 0.372 nan 8.360 nan 0.000 0.453 83 W N 0.425 121.778 121.300 0.088 0.000 2.354 83 W HA -0.231 4.429 4.660 -0.000 0.000 0.315 83 W C 2.082 178.710 176.519 0.181 0.000 1.206 83 W CA 1.926 59.372 57.345 0.168 0.000 1.290 83 W CB -0.491 29.044 29.460 0.125 0.000 1.152 83 W HN -0.066 nan 8.180 nan 0.000 0.489 84 V N 1.609 121.860 119.914 0.563 0.000 2.231 84 V HA -0.402 3.718 4.120 -0.000 0.000 0.250 84 V C 2.480 178.670 176.094 0.160 0.000 1.058 84 V CA 2.624 65.188 62.300 0.440 0.000 1.022 84 V CB -2.042 29.981 31.823 0.333 0.000 0.640 84 V HN 0.390 nan 8.190 nan 0.000 0.445 85 A N -0.242 122.637 122.820 0.100 0.000 1.892 85 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 85 A C 2.086 179.608 177.584 -0.103 0.000 1.188 85 A CA 2.126 54.172 52.037 0.014 0.000 0.631 85 A CB -0.545 18.464 19.000 0.015 0.000 0.822 85 A HN 0.694 nan 8.150 nan 0.000 0.447 86 E N -1.699 118.373 120.200 -0.213 0.000 2.502 86 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 86 E C 0.656 176.819 176.600 -0.728 0.000 1.062 86 E CA 0.406 56.554 56.400 -0.420 0.000 0.867 86 E CB 0.032 29.459 29.700 -0.455 0.000 0.888 86 E HN 0.736 nan 8.360 nan 0.000 0.510 87 H N -1.239 117.557 119.070 -0.456 0.000 3.535 87 H HA 0.231 4.787 4.556 -0.000 0.000 0.260 87 H C 0.181 175.353 175.328 -0.259 0.000 1.173 87 H CA 0.312 56.030 56.048 -0.550 0.000 1.168 87 H CB 1.298 30.241 29.762 -1.365 0.000 1.568 87 H HN -0.051 nan 8.280 nan 0.000 0.602 88 T N 0.265 114.814 114.554 -0.008 0.000 2.888 88 T HA 0.139 4.489 4.350 -0.000 0.000 0.288 88 T C 0.384 175.116 174.700 0.054 0.000 1.063 88 T CA -0.658 61.525 62.100 0.137 0.000 1.010 88 T CB 2.079 71.153 68.868 0.344 0.000 1.214 88 T HN -0.040 nan 8.240 nan 0.000 0.533 89 D N 0.571 120.972 120.400 0.002 0.000 2.346 89 D HA 0.147 4.787 4.640 -0.000 0.000 0.248 89 D C -0.423 175.403 176.300 -0.790 0.000 1.173 89 D CA 0.747 54.529 54.000 -0.363 0.000 0.878 89 D CB -0.162 40.364 40.800 -0.455 0.000 0.919 89 D HN 0.380 nan 8.370 nan 0.000 0.513 90 Y N -0.578 119.748 120.300 0.043 0.000 2.693 90 Y HA 0.243 4.793 4.550 -0.000 0.000 0.331 90 Y C 1.246 177.167 175.900 0.036 0.000 1.092 90 Y CA -1.124 57.006 58.100 0.050 0.000 1.131 90 Y CB 1.059 39.567 38.460 0.079 0.000 1.318 90 Y HN -0.326 nan 8.280 nan 0.000 0.510 91 D N -0.497 120.017 120.400 0.190 0.000 2.324 91 D HA 0.063 4.703 4.640 -0.000 0.000 0.212 91 D C -0.403 175.968 176.300 0.118 0.000 0.984 91 D CA 1.009 55.072 54.000 0.105 0.000 0.885 91 D CB 0.442 41.284 40.800 0.070 0.000 0.996 91 D HN 0.656 nan 8.370 nan 0.000 0.505 92 D N -1.044 119.449 120.400 0.155 0.000 2.713 92 D HA 0.098 4.738 4.640 -0.000 0.000 0.306 92 D C 1.019 177.397 176.300 0.130 0.000 1.299 92 D CA -0.666 53.413 54.000 0.130 0.000 0.823 92 D CB 0.574 41.427 40.800 0.089 0.000 1.353 92 D HN -0.190 nan 8.370 nan 0.000 0.447 93 I N 0.285 120.916 120.570 0.101 0.000 2.248 93 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 93 I C 2.145 178.289 176.117 0.045 0.000 1.107 93 I CA 1.546 62.886 61.300 0.068 0.000 1.373 93 I CB -0.348 37.682 38.000 0.049 0.000 1.055 93 I HN 0.289 nan 8.210 nan 0.000 0.418 94 S N 0.800 116.536 115.700 0.059 0.000 2.356 94 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 94 S C 2.151 176.804 174.600 0.088 0.000 1.032 94 S CA 1.448 59.686 58.200 0.064 0.000 1.005 94 S CB -0.794 62.440 63.200 0.056 0.000 0.867 94 S HN 0.654 nan 8.310 nan 0.000 0.449 95 G N 1.490 110.357 108.800 0.111 0.000 2.422 95 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 95 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 95 G C 1.372 176.230 174.900 -0.069 0.000 1.146 95 G CA 0.848 46.061 45.100 0.188 0.000 0.769 95 G HN 0.385 nan 8.290 nan 0.000 0.547 96 L N 1.355 122.455 121.223 -0.205 0.000 1.988 96 L HA 0.242 4.582 4.340 -0.000 0.000 0.207 96 L C 3.135 179.841 176.870 -0.275 0.000 1.071 96 L CA 2.173 56.722 54.840 -0.485 0.000 0.744 96 L CB -1.086 40.861 42.059 -0.188 0.000 0.893 96 L HN 0.231 nan 8.230 nan 0.000 0.433 97 A N -0.635 122.125 122.820 -0.100 0.000 1.896 97 A HA -0.359 3.961 4.320 -0.000 0.000 0.220 97 A C 2.348 179.906 177.584 -0.042 0.000 1.206 97 A CA 2.458 54.464 52.037 -0.052 0.000 0.647 97 A CB -1.511 17.493 19.000 0.007 0.000 0.828 97 A HN 0.582 nan 8.150 nan 0.000 0.455 98 F N 0.788 120.682 119.950 -0.092 0.000 2.126 98 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 98 F C 2.556 178.314 175.800 -0.069 0.000 1.096 98 F CA 1.404 59.371 58.000 -0.055 0.000 1.255 98 F CB -0.502 38.491 39.000 -0.012 0.000 0.997 98 F HN 0.262 nan 8.300 nan 0.000 0.479 99 A N 0.578 123.336 122.820 -0.103 0.000 1.902 99 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 99 A C 2.307 179.762 177.584 -0.215 0.000 1.181 99 A CA 1.806 53.752 52.037 -0.153 0.000 0.623 99 A CB -1.133 17.710 19.000 -0.262 0.000 0.818 99 A HN 0.496 nan 8.150 nan 0.000 0.443 100 L N -0.796 120.294 121.223 -0.221 0.000 1.976 100 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 100 L C 2.603 179.357 176.870 -0.193 0.000 1.071 100 L CA 1.295 56.031 54.840 -0.173 0.000 0.746 100 L CB -0.728 41.245 42.059 -0.143 0.000 0.890 100 L HN 0.348 nan 8.230 nan 0.000 0.432 101 L N -0.016 121.074 121.223 -0.222 0.000 2.081 101 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 101 L C 2.626 179.322 176.870 -0.289 0.000 1.080 101 L CA 1.671 56.373 54.840 -0.230 0.000 0.754 101 L CB -0.482 41.444 42.059 -0.221 0.000 0.893 101 L HN 0.432 nan 8.230 nan 0.000 0.433 102 S N -1.651 113.801 115.700 -0.414 0.000 2.603 102 S HA -0.016 4.453 4.470 -0.000 0.000 0.220 102 S C 0.561 175.039 174.600 -0.204 0.000 0.967 102 S CA -0.096 57.880 58.200 -0.373 0.000 0.920 102 S CB -0.066 62.790 63.200 -0.573 0.000 0.773 102 S HN 0.472 nan 8.310 nan 0.000 0.529 103 E N 0.025 120.119 120.200 -0.177 0.000 2.340 103 E HA -0.212 4.138 4.350 -0.000 0.000 0.240 103 E C 0.304 176.867 176.600 -0.062 0.000 1.154 103 E CA 0.659 56.989 56.400 -0.115 0.000 0.717 103 E CB -1.403 28.231 29.700 -0.109 0.000 1.250 103 E HN 0.580 nan 8.360 nan 0.000 0.386 104 E N -0.368 119.808 120.200 -0.040 0.000 2.431 104 E HA 0.135 4.485 4.350 -0.000 0.000 0.200 104 E C 0.372 177.006 176.600 0.058 0.000 0.995 104 E CA 1.017 57.434 56.400 0.027 0.000 0.915 104 E CB 0.910 30.658 29.700 0.080 0.000 0.930 104 E HN 0.215 nan 8.360 nan 0.000 0.496 105 T N -1.716 112.858 114.554 0.033 0.000 2.731 105 T HA 0.536 4.886 4.350 -0.000 0.000 0.300 105 T C -1.476 173.227 174.700 0.005 0.000 1.283 105 T CA -0.178 61.955 62.100 0.055 0.000 1.005 105 T CB 1.135 70.083 68.868 0.134 0.000 1.420 105 T HN 0.078 nan 8.240 nan 0.000 0.503 106 T N 0.163 114.731 114.554 0.023 0.000 2.896 106 T HA 0.555 4.905 4.350 -0.000 0.000 0.297 106 T C 1.397 176.109 174.700 0.021 0.000 1.108 106 T CA -0.869 61.231 62.100 -0.000 0.000 1.004 106 T CB 1.087 69.958 68.868 0.006 0.000 1.159 106 T HN 0.437 nan 8.240 nan 0.000 0.499 107 L N 0.441 121.665 121.223 0.002 0.000 2.013 107 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 107 L C 3.102 179.999 176.870 0.046 0.000 1.073 107 L CA 1.774 56.623 54.840 0.015 0.000 0.753 107 L CB -0.508 41.543 42.059 -0.013 0.000 0.890 107 L HN 0.774 nan 8.230 nan 0.000 0.432 108 R N 0.240 120.764 120.500 0.040 0.000 2.105 108 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 108 R C 2.163 178.505 176.300 0.071 0.000 1.135 108 R CA 1.571 57.703 56.100 0.053 0.000 0.967 108 R CB -0.137 30.192 30.300 0.049 0.000 0.861 108 R HN 0.397 nan 8.270 nan 0.000 0.442 109 E N -0.234 120.010 120.200 0.072 0.000 2.153 109 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 109 E C 0.931 177.599 176.600 0.114 0.000 0.988 109 E CA 0.830 57.282 56.400 0.085 0.000 0.811 109 E CB 0.200 29.950 29.700 0.084 0.000 0.746 109 E HN 0.393 nan 8.360 nan 0.000 0.466 110 Q N -0.622 119.262 119.800 0.139 0.000 2.217 110 Q HA 0.136 4.476 4.340 -0.000 0.000 0.226 110 Q C 0.714 176.854 176.000 0.232 0.000 0.875 110 Q CA 0.376 56.297 55.803 0.196 0.000 0.974 110 Q CB 0.913 29.796 28.738 0.241 0.000 1.079 110 Q HN 0.376 nan 8.270 nan 0.000 0.463 111 G N 0.887 109.791 108.800 0.174 0.000 2.168 111 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 111 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 111 G C 0.018 175.033 174.900 0.192 0.000 0.997 111 G CA 0.199 45.410 45.100 0.186 0.000 0.708 111 G HN 0.351 nan 8.290 nan 0.000 0.520 112 L N 0.586 121.885 121.223 0.126 0.000 2.334 112 L HA 0.588 4.928 4.340 -0.000 0.000 0.275 112 L C 1.158 178.022 176.870 -0.010 0.000 1.036 112 L CA -0.636 54.210 54.840 0.010 0.000 0.807 112 L CB 1.801 43.845 42.059 -0.024 0.000 1.231 112 L HN 0.218 nan 8.230 nan 0.000 0.438 113 S N 2.713 118.382 115.700 -0.053 0.000 2.537 113 S HA 0.109 4.579 4.470 -0.000 0.000 0.286 113 S C -1.577 173.006 174.600 -0.029 0.000 1.299 113 S CA -0.933 57.245 58.200 -0.035 0.000 1.067 113 S CB 0.731 63.894 63.200 -0.062 0.000 0.864 113 S HN 0.398 nan 8.310 nan 0.000 0.494 114 P HA 0.030 nan 4.420 nan 0.000 0.229 114 P C -0.098 177.199 177.300 -0.006 0.000 1.150 114 P CA 0.907 64.012 63.100 0.008 0.000 0.765 114 P CB 0.006 31.730 31.700 0.040 0.000 0.783 115 T N -0.068 114.470 114.554 -0.026 0.000 2.887 115 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 115 T C -0.507 174.121 174.700 -0.121 0.000 1.021 115 T CA -0.562 61.505 62.100 -0.055 0.000 1.000 115 T CB 1.265 70.112 68.868 -0.036 0.000 1.034 115 T HN -0.219 nan 8.240 nan 0.000 0.467 116 L N 3.037 124.188 121.223 -0.122 0.000 2.295 116 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 116 L C 0.554 177.310 176.870 -0.190 0.000 1.018 116 L CA -0.689 54.071 54.840 -0.133 0.000 0.841 116 L CB 0.992 43.005 42.059 -0.077 0.000 1.218 116 L HN 0.435 nan 8.230 nan 0.000 0.424 117 R N 4.331 124.656 120.500 -0.291 0.000 3.247 117 R HA 0.282 4.622 4.340 -0.000 0.000 0.212 117 R C -0.040 176.210 176.300 -0.083 0.000 1.604 117 R CA -0.253 55.626 56.100 -0.368 0.000 1.279 117 R CB -0.228 29.812 30.300 -0.433 0.000 1.277 117 R HN 0.550 nan 8.270 nan 0.000 0.669 118 L N 0.512 121.735 121.223 0.000 0.000 2.435 118 L HA 0.039 4.379 4.340 -0.000 0.000 0.258 118 L C 0.831 177.778 176.870 0.127 0.000 1.257 118 L CA 0.177 55.055 54.840 0.063 0.000 0.823 118 L CB -0.064 42.038 42.059 0.071 0.000 1.111 118 L HN 0.492 nan 8.230 nan 0.000 0.543 119 H N -0.408 118.677 119.070 0.025 0.000 2.573 119 H HA 0.369 4.925 4.556 -0.000 0.000 0.351 119 H C -2.466 172.886 175.328 0.041 0.000 1.163 119 H CA -2.011 54.054 56.048 0.029 0.000 1.205 119 H CB 2.031 31.800 29.762 0.013 0.000 1.605 119 H HN 0.236 nan 8.280 nan 0.000 0.525 120 P HA -0.031 nan 4.420 nan 0.000 0.264 120 P C -2.583 174.836 177.300 0.198 0.000 1.179 120 P CA -0.650 62.448 63.100 -0.002 0.000 0.763 120 P CB 0.039 31.642 31.700 -0.162 0.000 0.806 121 P HA -0.021 nan 4.420 nan 0.000 0.265 121 P C -0.310 177.053 177.300 0.105 0.000 1.222 121 P CA 0.287 63.468 63.100 0.134 0.000 0.767 121 P CB 0.417 32.201 31.700 0.141 0.000 0.801 122 R N 2.995 123.556 120.500 0.102 0.000 2.480 122 R HA 0.188 4.528 4.340 -0.000 0.000 0.303 122 R C 1.518 177.842 176.300 0.041 0.000 0.985 122 R CA 0.721 56.861 56.100 0.066 0.000 1.051 122 R CB -1.064 29.254 30.300 0.030 0.000 0.935 122 R HN 0.870 nan 8.270 nan 0.000 0.410 123 G N 1.302 110.118 108.800 0.027 0.000 2.143 123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 123 G C 0.592 175.491 174.900 -0.002 0.000 0.981 123 G CA 0.441 45.548 45.100 0.012 0.000 0.665 123 G HN 1.209 nan 8.290 nan 0.000 0.528 124 G N -0.501 108.289 108.800 -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 0.020 174.906 174.900 -0.024 0.000 1.493 124 G CA 0.506 45.554 45.100 -0.087 0.000 0.916 124 G HN 2.108 nan 8.290 nan 0.000 0.553 125 H N -0.988 118.105 119.070 0.039 0.000 2.669 125 H HA 0.596 5.152 4.556 -0.000 0.000 0.318 125 H C -0.055 175.296 175.328 0.039 0.000 1.429 125 H CA -0.167 55.908 56.048 0.045 0.000 1.460 125 H CB 1.267 31.062 29.762 0.055 0.000 1.784 125 H HN 0.351 nan 8.280 nan 0.000 0.750 126 D N -0.240 120.340 120.400 0.300 0.000 2.324 126 D HA 0.190 4.830 4.640 -0.000 0.000 0.235 126 D C 0.697 177.126 176.300 0.215 0.000 1.095 126 D CA 1.064 55.172 54.000 0.180 0.000 0.871 126 D CB -0.211 40.641 40.800 0.087 0.000 0.906 126 D HN 0.827 nan 8.370 nan 0.000 0.522 127 G N 0.282 109.346 108.800 0.440 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 0.316 175.298 174.900 0.137 0.000 1.147 127 G CA -0.354 44.927 45.100 0.302 0.000 0.755 127 G HN 0.336 nan 8.290 nan 0.000 0.634 128 V N -1.783 118.195 119.914 0.108 0.000 3.249 128 V HA 0.521 4.641 4.120 -0.000 0.000 0.338 128 V C 1.203 177.256 176.094 -0.068 0.000 1.363 128 V CA 0.912 63.201 62.300 -0.018 0.000 1.205 128 V CB 0.020 31.843 31.823 -0.000 0.000 1.164 128 V HN 0.656 nan 8.190 nan 0.000 0.458 129 K N -0.210 120.138 120.400 -0.087 0.000 2.374 129 K HA 0.371 4.691 4.320 -0.000 0.000 0.202 129 K C -0.286 175.978 176.600 -0.560 0.000 1.040 129 K CA -0.123 55.994 56.287 -0.283 0.000 1.085 129 K CB 0.418 32.752 32.500 -0.277 0.000 0.873 129 K HN 0.587 nan 8.250 nan 0.000 0.539 130 H N -0.005 119.041 119.070 -0.040 0.000 2.930 130 H HA 0.253 4.809 4.556 -0.000 0.000 0.371 130 H C -2.700 172.595 175.328 -0.056 0.000 1.169 130 H CA -1.901 54.120 56.048 -0.045 0.000 1.157 130 H CB 2.226 31.968 29.762 -0.033 0.000 1.789 130 H HN -0.126 nan 8.280 nan 0.000 0.547 131 P HA 0.051 nan 4.420 nan 0.000 0.279 131 P C 0.956 178.232 177.300 -0.040 0.000 1.282 131 P CA -0.377 62.722 63.100 -0.001 0.000 0.788 131 P CB 1.558 33.252 31.700 -0.009 0.000 1.139 132 V N 0.944 120.785 119.914 -0.122 0.000 2.261 132 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 132 V C 2.539 178.549 176.094 -0.140 0.000 1.047 132 V CA 2.145 64.317 62.300 -0.213 0.000 1.015 132 V CB -1.277 30.317 31.823 -0.382 0.000 0.642 132 V HN 0.593 nan 8.190 nan 0.000 0.446 133 K N -0.205 120.130 120.400 -0.109 0.000 2.286 133 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 133 K C 1.644 178.203 176.600 -0.068 0.000 1.045 133 K CA 1.376 57.614 56.287 -0.081 0.000 0.935 133 K CB -0.133 32.331 32.500 -0.059 0.000 0.737 133 K HN 0.582 nan 8.250 nan 0.000 0.460 134 E N -0.720 119.445 120.200 -0.059 0.000 2.444 134 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 134 E C 0.626 177.158 176.600 -0.113 0.000 1.041 134 E CA 0.229 56.583 56.400 -0.077 0.000 0.883 134 E CB 0.833 30.509 29.700 -0.040 0.000 1.024 134 E HN 0.470 nan 8.360 nan 0.000 0.470 135 G N 1.115 109.864 108.800 -0.085 0.000 2.175 135 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 135 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 135 G C 0.582 175.463 174.900 -0.031 0.000 0.982 135 G CA -0.178 44.877 45.100 -0.075 0.000 0.641 135 G HN 0.483 nan 8.290 nan 0.000 0.527 136 G N -1.095 107.707 108.800 0.003 0.000 2.509 136 G HA2 0.500 4.460 3.960 -0.000 0.000 0.269 136 G HA3 0.500 4.460 3.960 -0.000 0.000 0.269 136 G C 0.542 175.440 174.900 -0.002 0.000 1.416 136 G CA 0.805 45.938 45.100 0.054 0.000 1.052 136 G HN 0.447 nan 8.290 nan 0.000 0.542 137 Q N -1.786 118.022 119.800 0.013 0.000 2.214 137 Q HA 0.318 4.658 4.340 -0.000 0.000 0.229 137 Q C 0.652 176.740 176.000 0.146 0.000 0.835 137 Q CA -0.108 55.725 55.803 0.051 0.000 0.953 137 Q CB 0.108 28.818 28.738 -0.047 0.000 1.131 137 Q HN 0.434 nan 8.270 nan 0.000 0.501 138 L N 0.193 121.440 121.223 0.041 0.000 2.436 138 L HA 0.570 4.910 4.340 -0.000 0.000 0.265 138 L C 0.905 177.821 176.870 0.076 0.000 1.168 138 L CA 0.235 55.099 54.840 0.040 0.000 0.815 138 L CB 0.469 42.503 42.059 -0.041 0.000 1.109 138 L HN 0.325 nan 8.230 nan 0.000 0.462 139 G N 1.316 110.179 108.800 0.104 0.000 2.698 139 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.225 139 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.225 139 G C -0.638 174.107 174.900 -0.258 0.000 1.345 139 G CA -0.505 44.634 45.100 0.064 0.000 0.871 139 G HN 0.761 nan 8.290 nan 0.000 0.540 140 K N 0.381 120.372 120.400 -0.682 0.000 2.448 140 K HA 0.344 4.664 4.320 -0.000 0.000 0.278 140 K C 0.359 176.716 176.600 -0.405 0.000 1.009 140 K CA 0.103 55.659 56.287 -1.218 0.000 0.995 140 K CB 0.031 32.061 32.500 -0.783 0.000 0.917 140 K HN 0.615 nan 8.250 nan 0.000 0.481 141 H N 1.167 119.884 119.070 -0.589 0.000 2.812 141 H HA 0.141 4.697 4.556 -0.000 0.000 0.355 141 H C -0.824 174.381 175.328 -0.205 0.000 1.207 141 H CA -1.143 54.725 56.048 -0.300 0.000 1.217 141 H CB 1.655 31.285 29.762 -0.221 0.000 1.874 141 H HN 0.627 nan 8.280 nan 0.000 0.581 142 D N -0.026 120.373 120.400 -0.003 0.000 2.339 142 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 142 D C 0.800 177.113 176.300 0.022 0.000 1.115 142 D CA 0.091 54.085 54.000 -0.010 0.000 0.917 142 D CB 1.578 42.364 40.800 -0.024 0.000 1.192 142 D HN 0.440 nan 8.370 nan 0.000 0.428 143 T N 1.322 115.889 114.554 0.022 0.000 2.803 143 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 143 T C 1.562 176.278 174.700 0.027 0.000 1.052 143 T CA 1.394 63.513 62.100 0.031 0.000 1.136 143 T CB 0.007 68.894 68.868 0.032 0.000 0.864 143 T HN 0.538 nan 8.240 nan 0.000 0.467 144 E N 0.303 120.515 120.200 0.021 0.000 2.107 144 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 144 E C 2.442 179.060 176.600 0.030 0.000 0.982 144 E CA 0.944 57.356 56.400 0.019 0.000 0.809 144 E CB -0.365 29.341 29.700 0.010 0.000 0.756 144 E HN 0.498 nan 8.360 nan 0.000 0.459 145 G N 1.622 110.445 108.800 0.038 0.000 2.402 145 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 145 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 145 G C 1.578 176.565 174.900 0.146 0.000 1.162 145 G CA 0.352 45.500 45.100 0.080 0.000 0.777 145 G HN 0.239 nan 8.290 nan 0.000 0.539 146 I N 1.598 122.231 120.570 0.105 0.000 2.226 146 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 146 I C 2.061 178.186 176.117 0.013 0.000 1.100 146 I CA 1.194 62.501 61.300 0.012 0.000 1.374 146 I CB -0.536 37.451 38.000 -0.022 0.000 1.057 146 I HN 0.089 nan 8.210 nan 0.000 0.413 147 D N 0.726 121.142 120.400 0.026 0.000 2.117 147 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 147 D C 1.789 178.104 176.300 0.025 0.000 0.987 147 D CA 1.156 55.168 54.000 0.021 0.000 0.829 147 D CB -0.224 40.588 40.800 0.020 0.000 0.961 147 D HN 0.369 nan 8.370 nan 0.000 0.460 148 D N 0.321 120.743 120.400 0.037 0.000 2.123 148 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 148 D C 2.224 178.552 176.300 0.046 0.000 0.992 148 D CA 0.482 54.506 54.000 0.040 0.000 0.833 148 D CB -0.195 40.633 40.800 0.047 0.000 0.954 148 D HN 0.156 nan 8.370 nan 0.000 0.455 149 L N 0.993 122.248 121.223 0.054 0.000 1.988 149 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 149 L C 2.427 179.317 176.870 0.033 0.000 1.071 149 L CA 1.325 56.195 54.840 0.050 0.000 0.744 149 L CB -0.726 41.345 42.059 0.020 0.000 0.893 149 L HN -0.030 nan 8.230 nan 0.000 0.433 150 L N -0.630 120.601 121.223 0.012 0.000 2.043 150 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 150 L C 2.507 179.386 176.870 0.016 0.000 1.075 150 L CA 1.752 56.599 54.840 0.011 0.000 0.752 150 L CB -0.700 41.359 42.059 0.001 0.000 0.891 150 L HN 0.382 nan 8.230 nan 0.000 0.432 151 E N -0.079 120.131 120.200 0.016 0.000 2.106 151 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 151 E C 2.263 178.871 176.600 0.012 0.000 0.984 151 E CA 1.063 57.469 56.400 0.010 0.000 0.806 151 E CB -0.146 29.560 29.700 0.009 0.000 0.750 151 E HN 0.488 nan 8.360 nan 0.000 0.458 152 A N 0.301 123.138 122.820 0.029 0.000 2.067 152 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 152 A C 1.846 179.464 177.584 0.056 0.000 1.158 152 A CA 0.988 53.048 52.037 0.039 0.000 0.661 152 A CB -0.165 18.869 19.000 0.057 0.000 0.801 152 A HN 0.167 nan 8.150 nan 0.000 0.452 153 M N 0.084 119.721 119.600 0.062 0.000 2.356 153 M HA 0.116 4.596 4.480 -0.000 0.000 0.262 153 M C 0.876 177.212 176.300 0.060 0.000 1.097 153 M CA -0.269 55.090 55.300 0.099 0.000 0.991 153 M CB 0.044 32.704 32.600 0.100 0.000 1.450 153 M HN 0.478 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.504 120.500 0.006 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 154 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535