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 1k1a_1_A DATA FIRST_RESID 125 DATA SEQUENCE EDGDTPLHIA VVQGNLPAVH RLVNLFQQGG RELDIYNNLR QTPLHLAVIT DATA SEQUENCE TLPSVVRLLV TAGASPMALD RHGQTAAHLA CEHRSPTCLR ALLDSAAPGT DATA SEQUENCE LDLEARNYDG LTALHVAVNT ECQETVQLLL ERGADIDAVD IKSGRSPLIH DATA SEQUENCE AVENNSLSMV QLLLQHGANV NAQMYSGSSA LHSASGRGLL PLVRTLVRSG DATA SEQUENCE ADSSLKNCHN DTPLMVARSR RVIDILRG 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 125 E HA 0.000 nan 4.350 nan 0.000 0.291 125 E C 0.000 176.605 176.600 0.008 0.000 1.382 125 E CA 0.000 56.403 56.400 0.004 0.000 0.976 125 E CB 0.000 29.701 29.700 0.002 0.000 0.812 126 D N 0.082 120.485 120.400 0.005 0.000 2.531 126 D HA 0.237 4.885 4.640 0.012 0.000 0.239 126 D C 1.255 177.556 176.300 0.001 0.000 1.144 126 D CA 2.715 56.717 54.000 0.003 0.000 0.869 126 D CB 0.317 41.118 40.800 0.002 0.000 1.160 126 D HN 0.717 nan 8.370 nan 0.000 0.484 127 G N 3.280 112.077 108.800 -0.004 0.000 2.176 127 G HA2 -0.233 3.734 3.960 0.012 0.000 0.253 127 G HA3 -0.233 3.734 3.960 0.012 0.000 0.253 127 G C -0.106 174.793 174.900 -0.002 0.000 0.979 127 G CA 0.037 45.132 45.100 -0.009 0.000 0.641 127 G HN 0.606 nan 8.290 nan 0.000 0.530 128 D N 1.576 121.981 120.400 0.009 0.000 2.396 128 D HA 0.531 5.179 4.640 0.012 0.000 0.225 128 D C 0.448 176.778 176.300 0.049 0.000 1.121 128 D CA 0.769 54.786 54.000 0.029 0.000 0.853 128 D CB 1.044 41.865 40.800 0.035 0.000 1.043 128 D HN 0.345 nan 8.370 nan 0.000 0.500 129 T N 0.134 114.722 114.554 0.057 0.000 3.305 129 T HA 0.267 4.624 4.350 0.012 0.000 0.348 129 T C -1.929 172.877 174.700 0.176 0.000 1.394 129 T CA -1.300 60.874 62.100 0.124 0.000 1.549 129 T CB 1.740 70.563 68.868 -0.076 0.000 0.962 129 T HN 0.039 nan 8.240 nan 0.000 0.609 130 P HA -0.056 nan 4.420 nan 0.000 0.217 130 P C 1.530 178.877 177.300 0.078 0.000 1.150 130 P CA 0.235 63.407 63.100 0.120 0.000 0.832 130 P CB 0.304 32.085 31.700 0.135 0.000 0.787 131 L N -0.296 120.963 121.223 0.059 0.000 2.109 131 L HA -0.095 4.252 4.340 0.012 0.000 0.207 131 L C 2.666 179.485 176.870 -0.084 0.000 1.086 131 L CA 1.802 56.568 54.840 -0.125 0.000 0.760 131 L CB -1.576 40.254 42.059 -0.381 0.000 0.910 131 L HN -0.002 nan 8.230 nan 0.000 0.437 132 H N -0.706 118.346 119.070 -0.030 0.000 2.319 132 H HA -0.136 4.427 4.556 0.011 0.000 0.299 132 H C 2.193 177.516 175.328 -0.008 0.000 1.092 132 H CA 1.792 57.834 56.048 -0.011 0.000 1.302 132 H CB 0.094 29.869 29.762 0.022 0.000 1.373 132 H HN 0.258 nan 8.280 nan 0.000 0.497 133 I N 1.025 121.676 120.570 0.134 0.000 2.179 133 I HA -0.199 3.978 4.170 0.012 0.000 0.242 133 I C 2.872 179.007 176.117 0.030 0.000 1.088 133 I CA 1.041 62.383 61.300 0.070 0.000 1.357 133 I CB -1.418 36.618 38.000 0.060 0.000 1.051 133 I HN 0.136 nan 8.210 nan 0.000 0.409 134 A N 0.576 123.401 122.820 0.009 0.000 1.940 134 A HA -0.152 4.176 4.320 0.012 0.000 0.219 134 A C 2.575 180.143 177.584 -0.026 0.000 1.176 134 A CA 1.894 53.922 52.037 -0.015 0.000 0.631 134 A CB -0.904 18.073 19.000 -0.039 0.000 0.814 134 A HN 0.269 nan 8.150 nan 0.000 0.446 135 V N -0.730 119.161 119.914 -0.039 0.000 2.283 135 V HA -0.193 3.934 4.120 0.012 0.000 0.243 135 V C 2.534 178.616 176.094 -0.021 0.000 1.039 135 V CA 1.876 64.148 62.300 -0.047 0.000 1.016 135 V CB -0.697 31.079 31.823 -0.078 0.000 0.650 135 V HN 0.357 nan 8.190 nan 0.000 0.449 136 V N -0.239 119.675 119.914 0.001 0.000 2.490 136 V HA -0.270 3.857 4.120 0.012 0.000 0.250 136 V C 2.263 178.362 176.094 0.007 0.000 1.061 136 V CA 1.767 64.073 62.300 0.011 0.000 1.064 136 V CB -0.682 31.160 31.823 0.032 0.000 0.670 136 V HN 0.625 nan 8.190 nan 0.000 0.461 137 Q N -0.212 119.592 119.800 0.006 0.000 2.444 137 Q HA 0.184 4.532 4.340 0.012 0.000 0.206 137 Q C 1.553 177.552 176.000 -0.002 0.000 0.948 137 Q CA 0.545 56.351 55.803 0.005 0.000 0.946 137 Q CB 0.240 28.982 28.738 0.007 0.000 1.027 137 Q HN 0.721 nan 8.270 nan 0.000 0.513 138 G N 2.707 111.502 108.800 -0.008 0.000 2.273 138 G HA2 -0.258 3.710 3.960 0.012 0.000 0.280 138 G HA3 -0.258 3.710 3.960 0.012 0.000 0.280 138 G C -0.197 174.696 174.900 -0.012 0.000 1.047 138 G CA 0.263 45.355 45.100 -0.012 0.000 0.869 138 G HN 0.299 nan 8.290 nan 0.000 0.502 139 N N 0.112 118.805 118.700 -0.013 0.000 2.801 139 N HA 0.345 5.093 4.740 0.012 0.000 0.235 139 N C 1.459 176.962 175.510 -0.013 0.000 1.069 139 N CA -0.566 52.478 53.050 -0.011 0.000 0.946 139 N CB 0.717 39.200 38.487 -0.007 0.000 1.212 139 N HN 0.191 nan 8.380 nan 0.000 0.509 140 L N 5.721 126.936 121.223 -0.013 0.000 2.012 140 L HA 0.057 4.404 4.340 0.012 0.000 0.210 140 L C -0.952 175.924 176.870 0.009 0.000 1.073 140 L CA 2.042 56.878 54.840 -0.007 0.000 0.748 140 L CB -0.917 41.135 42.059 -0.012 0.000 0.891 140 L HN 0.361 nan 8.230 nan 0.000 0.431 141 P HA -0.172 nan 4.420 nan 0.000 0.215 141 P C 1.532 178.850 177.300 0.030 0.000 1.153 141 P CA 2.074 65.175 63.100 0.001 0.000 0.853 141 P CB -0.217 31.473 31.700 -0.016 0.000 0.788 142 A N -0.736 122.091 122.820 0.012 0.000 1.930 142 A HA -0.137 4.191 4.320 0.012 0.000 0.217 142 A C 2.341 179.920 177.584 -0.009 0.000 1.175 142 A CA 1.617 53.658 52.037 0.006 0.000 0.627 142 A CB -1.668 17.331 19.000 -0.002 0.000 0.815 142 A HN 0.024 nan 8.150 nan 0.000 0.443 143 V N -0.609 119.293 119.914 -0.020 0.000 2.295 143 V HA -0.311 3.816 4.120 0.012 0.000 0.246 143 V C 2.425 178.486 176.094 -0.055 0.000 1.049 143 V CA 2.561 64.822 62.300 -0.066 0.000 1.024 143 V CB -1.006 30.779 31.823 -0.064 0.000 0.648 143 V HN 0.812 nan 8.190 nan 0.000 0.447 144 H N 0.337 119.361 119.070 -0.078 0.000 2.319 144 H HA -0.214 4.346 4.556 0.007 0.000 0.299 144 H C 2.502 177.799 175.328 -0.053 0.000 1.092 144 H CA 2.459 58.469 56.048 -0.063 0.000 1.302 144 H CB -0.076 29.660 29.762 -0.044 0.000 1.373 144 H HN 0.293 nan 8.280 nan 0.000 0.497 145 R N 0.179 120.740 120.500 0.102 0.000 2.083 145 R HA -0.136 4.212 4.340 0.012 0.000 0.237 145 R C 2.164 178.465 176.300 0.002 0.000 1.137 145 R CA 1.926 58.060 56.100 0.057 0.000 0.951 145 R CB -0.418 29.913 30.300 0.052 0.000 0.851 145 R HN 0.394 nan 8.270 nan 0.000 0.434 146 L N 0.335 121.531 121.223 -0.044 0.000 2.093 146 L HA -0.133 4.215 4.340 0.012 0.000 0.208 146 L C 2.486 179.243 176.870 -0.188 0.000 1.085 146 L CA 0.768 55.553 54.840 -0.091 0.000 0.755 146 L CB -0.246 41.696 42.059 -0.194 0.000 0.904 146 L HN 0.111 nan 8.230 nan 0.000 0.435 147 V N 0.151 119.918 119.914 -0.244 0.000 2.343 147 V HA -0.271 3.856 4.120 0.012 0.000 0.247 147 V C 2.228 178.262 176.094 -0.101 0.000 1.051 147 V CA 1.762 63.917 62.300 -0.242 0.000 1.036 147 V CB -0.623 31.035 31.823 -0.276 0.000 0.654 147 V HN 0.502 nan 8.190 nan 0.000 0.451 148 N N 0.049 118.684 118.700 -0.108 0.000 2.120 148 N HA -0.140 4.607 4.740 0.012 0.000 0.188 148 N C 1.748 177.283 175.510 0.040 0.000 1.024 148 N CA 1.335 54.359 53.050 -0.043 0.000 0.852 148 N CB -0.474 37.993 38.487 -0.034 0.000 1.003 148 N HN 0.352 nan 8.380 nan 0.000 0.424 149 L N -0.234 121.042 121.223 0.087 0.000 2.046 149 L HA -0.113 4.235 4.340 0.012 0.000 0.208 149 L C 1.971 178.967 176.870 0.210 0.000 1.077 149 L CA 1.069 55.994 54.840 0.143 0.000 0.747 149 L CB -0.291 41.875 42.059 0.179 0.000 0.896 149 L HN -0.001 nan 8.230 nan 0.000 0.432 150 F N -0.093 119.836 119.950 -0.036 0.000 2.102 150 F HA -0.244 4.286 4.527 0.005 0.000 0.298 150 F C 2.654 178.433 175.800 -0.036 0.000 1.105 150 F CA 1.349 59.328 58.000 -0.035 0.000 1.239 150 F CB -0.778 38.194 39.000 -0.046 0.000 0.991 150 F HN 0.140 nan 8.300 nan 0.000 0.474 151 Q N -0.490 119.402 119.800 0.154 0.000 2.167 151 Q HA -0.216 4.131 4.340 0.012 0.000 0.202 151 Q C 2.081 178.098 176.000 0.029 0.000 0.970 151 Q CA 1.282 57.121 55.803 0.061 0.000 0.855 151 Q CB -0.313 28.439 28.738 0.023 0.000 0.911 151 Q HN 0.555 nan 8.270 nan 0.000 0.438 152 Q N -0.744 119.075 119.800 0.032 0.000 2.224 152 Q HA -0.068 4.280 4.340 0.012 0.000 0.203 152 Q C 1.572 177.570 176.000 -0.003 0.000 0.970 152 Q CA 1.097 56.908 55.803 0.013 0.000 0.865 152 Q CB 0.127 28.876 28.738 0.018 0.000 0.922 152 Q HN 0.377 nan 8.270 nan 0.000 0.445 153 G N -1.042 107.748 108.800 -0.016 0.000 3.337 153 G HA2 0.300 4.268 3.960 0.012 0.000 0.246 153 G HA3 0.300 4.268 3.960 0.012 0.000 0.246 153 G C 0.788 175.655 174.900 -0.055 0.000 1.131 153 G CA 0.161 45.232 45.100 -0.047 0.000 0.773 153 G HN 0.391 nan 8.290 nan 0.000 0.544 154 G N 0.403 109.184 108.800 -0.032 0.000 2.166 154 G HA2 -0.317 3.651 3.960 0.012 0.000 0.260 154 G HA3 -0.317 3.651 3.960 0.012 0.000 0.260 154 G C 0.558 175.433 174.900 -0.042 0.000 0.986 154 G CA 0.172 45.256 45.100 -0.027 0.000 0.683 154 G HN 0.663 nan 8.290 nan 0.000 0.527 155 R N 0.509 120.962 120.500 -0.077 0.000 2.490 155 R HA 0.403 4.751 4.340 0.012 0.000 0.280 155 R C 0.245 176.551 176.300 0.010 0.000 1.077 155 R CA -0.558 55.467 56.100 -0.125 0.000 1.065 155 R CB 0.738 30.780 30.300 -0.431 0.000 1.003 155 R HN 0.236 nan 8.270 nan 0.000 0.470 156 E N 2.438 122.651 120.200 0.020 0.000 2.398 156 E HA -0.037 4.321 4.350 0.012 0.000 0.263 156 E C 0.932 177.633 176.600 0.168 0.000 1.046 156 E CA 0.104 56.540 56.400 0.061 0.000 0.908 156 E CB 0.853 30.564 29.700 0.019 0.000 0.963 156 E HN 0.530 nan 8.360 nan 0.000 0.431 157 L N 1.013 122.291 121.223 0.091 0.000 2.375 157 L HA -0.008 4.339 4.340 0.012 0.000 0.215 157 L C 0.493 177.320 176.870 -0.071 0.000 1.108 157 L CA 0.443 55.300 54.840 0.029 0.000 0.830 157 L CB 0.163 42.179 42.059 -0.072 0.000 0.959 157 L HN 0.213 nan 8.230 nan 0.000 0.457 158 D N 2.309 122.652 120.400 -0.096 0.000 2.896 158 D HA 0.186 4.834 4.640 0.012 0.000 0.240 158 D C 0.214 176.366 176.300 -0.248 0.000 1.193 158 D CA 0.175 54.044 54.000 -0.219 0.000 0.983 158 D CB 0.160 40.826 40.800 -0.224 0.000 1.074 158 D HN 0.166 nan 8.370 nan 0.000 0.496 159 I N -1.371 119.132 120.570 -0.112 0.000 2.353 159 I HA 0.349 4.526 4.170 0.012 0.000 0.293 159 I C -0.326 175.847 176.117 0.093 0.000 0.992 159 I CA -0.743 60.570 61.300 0.022 0.000 1.268 159 I CB 0.344 38.465 38.000 0.203 0.000 1.387 159 I HN -0.147 nan 8.210 nan 0.000 0.478 160 Y N 5.199 125.615 120.300 0.193 0.000 2.299 160 Y HA 0.230 4.788 4.550 0.013 0.000 0.326 160 Y C 0.924 176.854 175.900 0.050 0.000 1.164 160 Y CA -0.127 58.078 58.100 0.174 0.000 1.234 160 Y CB 0.827 39.351 38.460 0.107 0.000 1.219 160 Y HN 0.716 nan 8.280 nan 0.000 0.497 161 N N 0.375 119.145 118.700 0.117 0.000 2.431 161 N HA 0.091 4.839 4.740 0.012 0.000 0.289 161 N C -0.105 175.414 175.510 0.014 0.000 1.277 161 N CA -0.502 52.477 53.050 -0.119 0.000 0.972 161 N CB 0.100 38.390 38.487 -0.329 0.000 1.143 161 N HN 0.462 nan 8.380 nan 0.000 0.578 162 N N -1.447 117.240 118.700 -0.023 0.000 2.521 162 N HA 0.152 4.899 4.740 0.012 0.000 0.188 162 N C 0.479 175.981 175.510 -0.013 0.000 1.146 162 N CA 0.283 53.325 53.050 -0.013 0.000 0.893 162 N CB -0.124 38.353 38.487 -0.018 0.000 0.975 162 N HN 0.423 nan 8.380 nan 0.000 0.451 163 L N -0.440 120.787 121.223 0.007 0.000 2.628 163 L HA 0.269 4.616 4.340 0.012 0.000 0.229 163 L C 0.525 177.398 176.870 0.004 0.000 1.137 163 L CA -0.142 54.701 54.840 0.005 0.000 0.909 163 L CB 0.065 42.143 42.059 0.031 0.000 1.137 163 L HN 0.116 nan 8.230 nan 0.000 0.470 164 R N 1.486 122.004 120.500 0.029 0.000 3.423 164 R HA -0.185 4.162 4.340 0.012 0.000 0.271 164 R C -0.569 175.920 176.300 0.315 0.000 1.093 164 R CA 0.391 56.502 56.100 0.019 0.000 0.730 164 R CB -1.268 28.896 30.300 -0.226 0.000 1.190 164 R HN 0.464 nan 8.270 nan 0.000 0.437 165 Q N 0.333 120.383 119.800 0.417 0.000 2.312 165 Q HA 0.333 4.681 4.340 0.012 0.000 0.263 165 Q C 0.301 176.647 176.000 0.577 0.000 0.995 165 Q CA -0.262 55.841 55.803 0.501 0.000 0.853 165 Q CB 2.109 31.036 28.738 0.315 0.000 1.300 165 Q HN 0.352 nan 8.270 nan 0.000 0.448 166 T N -1.635 113.178 114.554 0.432 0.000 2.847 166 T HA 0.270 4.627 4.350 0.012 0.000 0.279 166 T C -1.972 172.619 174.700 -0.182 0.000 0.984 166 T CA -1.906 60.166 62.100 -0.046 0.000 0.988 166 T CB 0.847 69.478 68.868 -0.396 0.000 1.040 166 T HN 0.203 nan 8.240 nan 0.000 0.528 167 P HA -0.067 nan 4.420 nan 0.000 0.217 167 P C 1.603 178.756 177.300 -0.245 0.000 1.148 167 P CA 0.363 63.193 63.100 -0.450 0.000 0.828 167 P CB -0.045 31.361 31.700 -0.490 0.000 0.783 168 L N -1.152 119.911 121.223 -0.265 0.000 2.056 168 L HA -0.163 4.184 4.340 0.012 0.000 0.207 168 L C 2.270 179.063 176.870 -0.129 0.000 1.078 168 L CA 2.019 56.731 54.840 -0.214 0.000 0.749 168 L CB -1.439 40.465 42.059 -0.258 0.000 0.901 168 L HN 0.055 nan 8.230 nan 0.000 0.433 169 H N -0.245 118.796 119.070 -0.049 0.000 2.319 169 H HA -0.155 4.409 4.556 0.013 0.000 0.297 169 H C 2.374 177.682 175.328 -0.033 0.000 1.097 169 H CA 2.112 58.154 56.048 -0.011 0.000 1.285 169 H CB -0.509 29.279 29.762 0.043 0.000 1.368 169 H HN 0.350 nan 8.280 nan 0.000 0.495 170 L N -0.018 121.259 121.223 0.091 0.000 2.141 170 L HA -0.119 4.228 4.340 0.012 0.000 0.209 170 L C 2.808 179.661 176.870 -0.029 0.000 1.094 170 L CA 0.821 55.680 54.840 0.032 0.000 0.763 170 L CB -0.464 41.618 42.059 0.038 0.000 0.908 170 L HN 0.221 nan 8.230 nan 0.000 0.437 171 A N -0.432 122.357 122.820 -0.052 0.000 1.933 171 A HA -0.132 4.196 4.320 0.012 0.000 0.218 171 A C 2.292 179.836 177.584 -0.066 0.000 1.175 171 A CA 1.637 53.636 52.037 -0.063 0.000 0.628 171 A CB -0.628 18.326 19.000 -0.076 0.000 0.814 171 A HN 0.208 nan 8.150 nan 0.000 0.444 172 V N -0.141 119.736 119.914 -0.062 0.000 2.379 172 V HA -0.196 3.931 4.120 0.012 0.000 0.245 172 V C 2.365 178.337 176.094 -0.205 0.000 1.044 172 V CA 1.785 64.036 62.300 -0.082 0.000 1.036 172 V CB -0.605 31.202 31.823 -0.027 0.000 0.664 172 V HN 0.554 nan 8.190 nan 0.000 0.453 173 I N 0.319 120.737 120.570 -0.252 0.000 2.361 173 I HA -0.211 3.966 4.170 0.012 0.000 0.251 173 I C 2.260 178.195 176.117 -0.304 0.000 1.133 173 I CA 1.682 62.682 61.300 -0.499 0.000 1.413 173 I CB -0.380 37.480 38.000 -0.232 0.000 1.073 173 I HN 0.303 nan 8.210 nan 0.000 0.424 174 T N -0.569 113.900 114.554 -0.142 0.000 3.088 174 T HA -0.035 4.322 4.350 0.012 0.000 0.259 174 T C 0.761 175.425 174.700 -0.060 0.000 1.122 174 T CA 1.087 63.144 62.100 -0.072 0.000 1.095 174 T CB -0.389 68.455 68.868 -0.040 0.000 0.930 174 T HN 0.624 nan 8.240 nan 0.000 0.508 175 T N 0.738 115.243 114.554 -0.082 0.000 3.730 175 T HA -0.183 4.175 4.350 0.012 0.000 0.391 175 T C -0.221 174.459 174.700 -0.032 0.000 0.763 175 T CA 0.116 62.188 62.100 -0.047 0.000 2.052 175 T CB -2.712 66.145 68.868 -0.019 0.000 1.751 175 T HN 0.448 nan 8.240 nan 0.000 0.772 176 L N 1.672 122.872 121.223 -0.038 0.000 2.445 176 L HA 0.355 4.703 4.340 0.012 0.000 0.252 176 L C -1.016 175.835 176.870 -0.031 0.000 1.105 176 L CA -2.495 52.326 54.840 -0.031 0.000 0.943 176 L CB 1.458 43.496 42.059 -0.035 0.000 1.277 176 L HN 0.138 nan 8.230 nan 0.000 0.465 177 P HA -0.212 nan 4.420 nan 0.000 0.216 177 P C 1.615 178.901 177.300 -0.023 0.000 1.150 177 P CA 1.177 64.263 63.100 -0.023 0.000 0.843 177 P CB 0.465 32.156 31.700 -0.017 0.000 0.787 178 S N -0.774 114.914 115.700 -0.021 0.000 2.382 178 S HA -0.082 4.396 4.470 0.012 0.000 0.228 178 S C 1.957 176.544 174.600 -0.021 0.000 1.027 178 S CA 1.089 59.278 58.200 -0.018 0.000 0.991 178 S CB -0.934 62.257 63.200 -0.015 0.000 0.823 178 S HN -0.099 nan 8.310 nan 0.000 0.469 179 V N 1.278 121.175 119.914 -0.030 0.000 2.453 179 V HA -0.073 4.054 4.120 0.012 0.000 0.247 179 V C 2.455 178.517 176.094 -0.054 0.000 1.048 179 V CA 1.476 63.751 62.300 -0.042 0.000 1.049 179 V CB -0.589 31.203 31.823 -0.051 0.000 0.672 179 V HN 0.399 nan 8.190 nan 0.000 0.457 180 V N 0.099 119.983 119.914 -0.050 0.000 2.287 180 V HA -0.311 3.817 4.120 0.012 0.000 0.248 180 V C 2.621 178.685 176.094 -0.050 0.000 1.053 180 V CA 2.251 64.518 62.300 -0.055 0.000 1.027 180 V CB -0.783 31.015 31.823 -0.043 0.000 0.646 180 V HN 0.481 nan 8.190 nan 0.000 0.447 181 R N -0.648 119.830 120.500 -0.036 0.000 2.083 181 R HA -0.138 4.209 4.340 0.012 0.000 0.237 181 R C 2.345 178.627 176.300 -0.031 0.000 1.137 181 R CA 1.524 57.607 56.100 -0.029 0.000 0.951 181 R CB -0.574 29.715 30.300 -0.019 0.000 0.851 181 R HN 0.374 nan 8.270 nan 0.000 0.434 182 L N 1.330 122.536 121.223 -0.028 0.000 2.017 182 L HA -0.182 4.165 4.340 0.012 0.000 0.208 182 L C 2.058 178.887 176.870 -0.067 0.000 1.073 182 L CA 1.801 56.624 54.840 -0.029 0.000 0.745 182 L CB -0.643 41.412 42.059 -0.006 0.000 0.894 182 L HN 0.276 nan 8.230 nan 0.000 0.432 183 L N -1.037 120.135 121.223 -0.085 0.000 2.017 183 L HA -0.210 4.138 4.340 0.012 0.000 0.208 183 L C 2.590 179.403 176.870 -0.096 0.000 1.073 183 L CA 0.910 55.682 54.840 -0.112 0.000 0.745 183 L CB -0.583 41.395 42.059 -0.135 0.000 0.894 183 L HN 0.095 nan 8.230 nan 0.000 0.432 184 V N -0.110 119.758 119.914 -0.078 0.000 2.358 184 V HA -0.270 3.858 4.120 0.012 0.000 0.246 184 V C 2.736 178.798 176.094 -0.053 0.000 1.047 184 V CA 2.319 64.580 62.300 -0.065 0.000 1.035 184 V CB -1.045 30.746 31.823 -0.053 0.000 0.658 184 V HN 0.675 nan 8.190 nan 0.000 0.452 185 T N -0.870 113.656 114.554 -0.046 0.000 2.881 185 T HA -0.091 4.266 4.350 0.012 0.000 0.270 185 T C 1.730 176.403 174.700 -0.045 0.000 1.068 185 T CA 1.338 63.416 62.100 -0.037 0.000 1.131 185 T CB -0.394 68.458 68.868 -0.026 0.000 0.871 185 T HN 0.467 nan 8.240 nan 0.000 0.479 186 A N 0.725 123.508 122.820 -0.062 0.000 2.208 186 A HA 0.582 4.910 4.320 0.012 0.000 0.209 186 A C 2.023 179.572 177.584 -0.059 0.000 1.161 186 A CA 0.708 52.702 52.037 -0.071 0.000 0.782 186 A CB -0.837 18.099 19.000 -0.106 0.000 0.816 186 A HN 1.322 nan 8.150 nan 0.000 0.477 187 G N -2.493 106.273 108.800 -0.056 0.000 2.205 187 G HA2 0.196 4.164 3.960 0.012 0.000 0.180 187 G HA3 0.196 4.164 3.960 0.012 0.000 0.180 187 G C 0.349 175.215 174.900 -0.058 0.000 1.004 187 G CA -0.012 45.060 45.100 -0.047 0.000 0.670 187 G HN 1.429 nan 8.290 nan 0.000 0.496 188 A N 0.515 123.287 122.820 -0.080 0.000 2.477 188 A HA 0.664 4.991 4.320 0.012 0.000 0.246 188 A C 0.872 178.400 177.584 -0.093 0.000 1.078 188 A CA 1.105 53.080 52.037 -0.104 0.000 0.770 188 A CB 0.627 19.543 19.000 -0.141 0.000 1.011 188 A HN 1.556 nan 8.150 nan 0.000 0.494 189 S N 2.774 118.417 115.700 -0.095 0.000 2.499 189 S HA 0.414 4.892 4.470 0.012 0.000 0.275 189 S C -1.591 172.965 174.600 -0.074 0.000 1.257 189 S CA -1.328 56.832 58.200 -0.067 0.000 1.050 189 S CB 0.505 63.679 63.200 -0.043 0.000 0.937 189 S HN 0.487 nan 8.310 nan 0.000 0.490 190 P HA 0.037 nan 4.420 nan 0.000 0.230 190 P C 0.819 178.129 177.300 0.016 0.000 1.158 190 P CA 0.732 63.816 63.100 -0.025 0.000 0.769 190 P CB 0.146 31.836 31.700 -0.017 0.000 0.807 191 M N -1.551 118.062 119.600 0.022 0.000 2.428 191 M HA 0.223 4.711 4.480 0.012 0.000 0.239 191 M C 0.784 177.139 176.300 0.091 0.000 1.121 191 M CA -0.639 54.697 55.300 0.061 0.000 1.019 191 M CB -0.915 31.716 32.600 0.051 0.000 1.485 191 M HN -0.212 nan 8.290 nan 0.000 0.484 192 A N 2.123 124.983 122.820 0.067 0.000 2.540 192 A HA 0.339 4.667 4.320 0.012 0.000 0.239 192 A C 0.154 177.916 177.584 0.296 0.000 1.061 192 A CA 0.024 52.140 52.037 0.131 0.000 0.758 192 A CB -0.081 18.909 19.000 -0.017 0.000 0.991 192 A HN 0.459 nan 8.150 nan 0.000 0.502 193 L N 2.671 124.082 121.223 0.313 0.000 2.325 193 L HA 0.334 4.682 4.340 0.012 0.000 0.279 193 L C 0.448 177.443 176.870 0.208 0.000 1.054 193 L CA -0.968 53.985 54.840 0.188 0.000 0.804 193 L CB 1.177 43.251 42.059 0.025 0.000 1.200 193 L HN 0.945 nan 8.230 nan 0.000 0.436 194 D N 1.890 122.216 120.400 -0.123 0.000 2.469 194 D HA 0.060 4.707 4.640 0.012 0.000 0.278 194 D C 1.024 177.197 176.300 -0.213 0.000 1.231 194 D CA -0.478 53.373 54.000 -0.248 0.000 1.075 194 D CB 0.488 40.958 40.800 -0.550 0.000 1.121 194 D HN 0.386 nan 8.370 nan 0.000 0.571 195 R N -1.168 119.184 120.500 -0.247 0.000 2.127 195 R HA -0.170 4.177 4.340 0.012 0.000 0.238 195 R C 0.877 176.960 176.300 -0.360 0.000 1.134 195 R CA 1.294 57.197 56.100 -0.328 0.000 0.975 195 R CB -0.344 29.679 30.300 -0.462 0.000 0.865 195 R HN 0.562 nan 8.270 nan 0.000 0.447 196 H N -1.967 117.041 119.070 -0.103 0.000 2.505 196 H HA 0.268 4.831 4.556 0.012 0.000 0.289 196 H C 0.725 175.721 175.328 -0.553 0.000 1.052 196 H CA 0.360 56.340 56.048 -0.114 0.000 1.156 196 H CB 1.197 30.906 29.762 -0.087 0.000 1.507 196 H HN 0.472 nan 8.280 nan 0.000 0.548 197 G N 0.899 109.185 108.800 -0.856 0.000 2.153 197 G HA2 -0.293 3.674 3.960 0.012 0.000 0.252 197 G HA3 -0.293 3.674 3.960 0.012 0.000 0.252 197 G C 0.037 174.587 174.900 -0.584 0.000 0.994 197 G CA -0.320 44.059 45.100 -1.201 0.000 0.698 197 G HN 0.330 nan 8.290 nan 0.000 0.521 198 Q N 1.130 120.700 119.800 -0.382 0.000 2.304 198 Q HA 0.418 4.765 4.340 0.012 0.000 0.260 198 Q C 1.084 177.084 176.000 0.001 0.000 0.965 198 Q CA 0.691 56.335 55.803 -0.266 0.000 0.898 198 Q CB 1.206 29.871 28.738 -0.122 0.000 1.196 198 Q HN 0.663 nan 8.270 nan 0.000 0.402 199 T N -1.994 112.728 114.554 0.280 0.000 2.824 199 T HA 0.433 4.791 4.350 0.012 0.000 0.277 199 T C 1.326 176.191 174.700 0.274 0.000 0.975 199 T CA -0.169 62.110 62.100 0.300 0.000 0.966 199 T CB 0.885 69.913 68.868 0.268 0.000 1.054 199 T HN 0.540 nan 8.240 nan 0.000 0.533 200 A N 0.640 123.588 122.820 0.214 0.000 1.917 200 A HA 0.082 4.410 4.320 0.012 0.000 0.219 200 A C 2.649 180.294 177.584 0.102 0.000 1.182 200 A CA 2.168 54.297 52.037 0.154 0.000 0.633 200 A CB -1.647 17.386 19.000 0.055 0.000 0.819 200 A HN 1.246 nan 8.150 nan 0.000 0.448 201 A N -1.182 121.670 122.820 0.053 0.000 1.902 201 A HA -0.199 4.129 4.320 0.012 0.000 0.217 201 A C 2.046 179.624 177.584 -0.011 0.000 1.181 201 A CA 1.563 53.589 52.037 -0.019 0.000 0.623 201 A CB -0.963 17.978 19.000 -0.098 0.000 0.818 201 A HN 0.693 nan 8.150 nan 0.000 0.443 202 H N -0.254 118.838 119.070 0.036 0.000 2.352 202 H HA -0.075 4.488 4.556 0.012 0.000 0.299 202 H C 2.095 177.454 175.328 0.052 0.000 1.097 202 H CA 1.799 57.865 56.048 0.030 0.000 1.311 202 H CB -0.292 29.480 29.762 0.016 0.000 1.377 202 H HN 0.416 nan 8.280 nan 0.000 0.504 203 L N 0.129 121.480 121.223 0.214 0.000 2.093 203 L HA -0.108 4.239 4.340 0.012 0.000 0.208 203 L C 2.939 179.934 176.870 0.208 0.000 1.085 203 L CA 0.771 55.738 54.840 0.212 0.000 0.755 203 L CB -0.460 41.706 42.059 0.178 0.000 0.904 203 L HN 0.201 nan 8.230 nan 0.000 0.435 204 A N -0.707 122.185 122.820 0.121 0.000 1.933 204 A HA -0.223 4.104 4.320 0.012 0.000 0.218 204 A C 2.377 180.015 177.584 0.091 0.000 1.175 204 A CA 1.904 53.993 52.037 0.086 0.000 0.628 204 A CB -1.050 17.972 19.000 0.037 0.000 0.814 204 A HN 0.544 nan 8.150 nan 0.000 0.444 205 C N -0.034 119.308 119.300 0.069 0.000 2.466 205 C HA -0.038 4.430 4.460 0.012 0.000 0.278 205 C C 2.627 177.644 174.990 0.044 0.000 1.288 205 C CA 0.925 59.968 59.018 0.041 0.000 1.722 205 C CB -1.251 26.496 27.740 0.010 0.000 2.017 205 C HN 0.869 nan 8.230 nan 0.000 0.488 206 E N 0.081 120.317 120.200 0.060 0.000 2.268 206 E HA -0.193 4.164 4.350 0.012 0.000 0.195 206 E C 1.185 177.724 176.600 -0.102 0.000 0.995 206 E CA 1.156 57.543 56.400 -0.022 0.000 0.836 206 E CB -0.449 29.225 29.700 -0.043 0.000 0.763 206 E HN 0.722 nan 8.360 nan 0.000 0.491 207 H N 0.976 120.053 119.070 0.012 0.000 2.517 207 H HA 0.274 4.838 4.556 0.013 0.000 0.282 207 H C -0.150 175.182 175.328 0.005 0.000 1.023 207 H CA -0.035 56.019 56.048 0.010 0.000 1.169 207 H CB 0.207 29.978 29.762 0.016 0.000 1.454 207 H HN 0.119 nan 8.280 nan 0.000 0.556 208 R N 0.711 121.254 120.500 0.072 0.000 3.225 208 R HA -0.143 4.204 4.340 0.012 0.000 0.245 208 R C -0.173 176.157 176.300 0.049 0.000 0.928 208 R CA 0.559 56.684 56.100 0.042 0.000 0.632 208 R CB -1.888 28.424 30.300 0.021 0.000 1.038 208 R HN 0.050 nan 8.270 nan 0.000 0.461 209 S N -0.112 115.622 115.700 0.056 0.000 2.406 209 S HA 0.401 4.878 4.470 0.012 0.000 0.224 209 S C -1.563 173.048 174.600 0.019 0.000 1.426 209 S CA -1.812 56.411 58.200 0.039 0.000 1.179 209 S CB 1.054 64.282 63.200 0.045 0.000 1.042 209 S HN -0.002 nan 8.310 nan 0.000 0.479 210 P HA -0.104 nan 4.420 nan 0.000 0.218 210 P C 1.697 178.995 177.300 -0.003 0.000 1.148 210 P CA 1.295 64.395 63.100 -0.000 0.000 0.822 210 P CB -0.156 31.543 31.700 -0.002 0.000 0.784 211 T N -4.071 110.483 114.554 -0.001 0.000 2.857 211 T HA -0.133 4.225 4.350 0.012 0.000 0.266 211 T C 1.971 176.666 174.700 -0.008 0.000 1.048 211 T CA 1.153 63.250 62.100 -0.005 0.000 1.139 211 T CB -1.562 67.304 68.868 -0.004 0.000 0.874 211 T HN 0.054 nan 8.240 nan 0.000 0.455 212 C N 0.764 120.060 119.300 -0.006 0.000 2.440 212 C HA 0.220 4.688 4.460 0.012 0.000 0.278 212 C C 2.589 177.573 174.990 -0.010 0.000 1.295 212 C CA 0.226 59.238 59.018 -0.011 0.000 1.738 212 C CB -1.465 26.268 27.740 -0.012 0.000 1.987 212 C HN 0.567 nan 8.230 nan 0.000 0.492 213 L N 1.411 122.630 121.223 -0.006 0.000 2.046 213 L HA -0.075 4.272 4.340 0.012 0.000 0.208 213 L C 2.654 179.514 176.870 -0.017 0.000 1.077 213 L CA 1.811 56.644 54.840 -0.012 0.000 0.747 213 L CB -0.842 41.208 42.059 -0.014 0.000 0.896 213 L HN 0.254 nan 8.230 nan 0.000 0.432 214 R N -0.691 119.800 120.500 -0.015 0.000 2.081 214 R HA -0.146 4.201 4.340 0.012 0.000 0.235 214 R C 2.186 178.477 176.300 -0.016 0.000 1.131 214 R CA 1.381 57.472 56.100 -0.015 0.000 0.960 214 R CB -0.393 29.900 30.300 -0.012 0.000 0.856 214 R HN 0.503 nan 8.270 nan 0.000 0.436 215 A N 0.893 123.704 122.820 -0.016 0.000 1.940 215 A HA -0.149 4.178 4.320 0.012 0.000 0.219 215 A C 2.158 179.729 177.584 -0.021 0.000 1.176 215 A CA 1.210 53.236 52.037 -0.018 0.000 0.631 215 A CB -0.505 18.483 19.000 -0.020 0.000 0.814 215 A HN 0.347 nan 8.150 nan 0.000 0.446 216 L N -0.720 120.490 121.223 -0.021 0.000 2.005 216 L HA -0.152 4.195 4.340 0.012 0.000 0.207 216 L C 2.541 179.398 176.870 -0.022 0.000 1.072 216 L CA 1.196 56.022 54.840 -0.023 0.000 0.744 216 L CB -0.445 41.602 42.059 -0.020 0.000 0.895 216 L HN 0.379 nan 8.230 nan 0.000 0.433 217 L N -0.722 120.488 121.223 -0.022 0.000 2.141 217 L HA -0.200 4.147 4.340 0.012 0.000 0.209 217 L C 1.891 178.750 176.870 -0.018 0.000 1.094 217 L CA 0.849 55.677 54.840 -0.021 0.000 0.763 217 L CB -0.575 41.470 42.059 -0.023 0.000 0.908 217 L HN 0.276 nan 8.230 nan 0.000 0.437 218 D N -0.773 119.617 120.400 -0.017 0.000 2.249 218 D HA -0.070 4.578 4.640 0.012 0.000 0.205 218 D C 2.294 178.585 176.300 -0.015 0.000 0.962 218 D CA 0.875 54.866 54.000 -0.014 0.000 0.860 218 D CB 0.213 41.005 40.800 -0.013 0.000 0.955 218 D HN 0.114 nan 8.370 nan 0.000 0.505 219 S N 0.068 115.757 115.700 -0.018 0.000 2.470 219 S HA 0.224 4.701 4.470 0.012 0.000 0.222 219 S C 1.073 175.661 174.600 -0.021 0.000 1.024 219 S CA -0.069 58.119 58.200 -0.020 0.000 0.931 219 S CB 0.266 63.452 63.200 -0.024 0.000 0.791 219 S HN 0.288 nan 8.310 nan 0.000 0.513 220 A N 1.932 124.739 122.820 -0.021 0.000 2.498 220 A HA 0.620 4.948 4.320 0.012 0.000 0.239 220 A C 0.564 178.138 177.584 -0.016 0.000 1.068 220 A CA -0.205 51.820 52.037 -0.020 0.000 0.766 220 A CB -0.135 18.854 19.000 -0.019 0.000 1.003 220 A HN 0.465 nan 8.150 nan 0.000 0.497 221 A N 3.924 126.735 122.820 -0.015 0.000 2.462 221 A HA 0.539 4.866 4.320 0.012 0.000 0.243 221 A C -2.229 175.349 177.584 -0.009 0.000 1.076 221 A CA -1.150 50.880 52.037 -0.012 0.000 0.773 221 A CB -0.613 18.381 19.000 -0.011 0.000 1.010 221 A HN 0.653 nan 8.150 nan 0.000 0.493 222 P HA 0.241 nan 4.420 nan 0.000 0.262 222 P C 0.954 178.252 177.300 -0.003 0.000 1.182 222 P CA 1.861 64.958 63.100 -0.005 0.000 0.761 222 P CB 0.528 32.226 31.700 -0.004 0.000 0.795 223 G N 2.325 111.123 108.800 -0.002 0.000 2.143 223 G HA2 -0.281 3.686 3.960 0.012 0.000 0.249 223 G HA3 -0.281 3.686 3.960 0.012 0.000 0.249 223 G C 0.766 175.667 174.900 0.002 0.000 0.981 223 G CA 0.646 45.747 45.100 0.001 0.000 0.665 223 G HN 0.657 nan 8.290 nan 0.000 0.528 224 T N -2.699 111.855 114.554 -0.001 0.000 2.990 224 T HA 0.574 4.932 4.350 0.012 0.000 0.250 224 T C 0.863 175.564 174.700 0.002 0.000 1.041 224 T CA 0.550 62.650 62.100 0.000 0.000 1.010 224 T CB 0.608 69.473 68.868 -0.005 0.000 1.003 224 T HN 0.689 nan 8.240 nan 0.000 0.499 225 L N 1.930 123.152 121.223 -0.002 0.000 2.313 225 L HA 0.613 4.961 4.340 0.012 0.000 0.283 225 L C -1.591 175.277 176.870 -0.003 0.000 1.013 225 L CA -0.733 54.105 54.840 -0.003 0.000 0.816 225 L CB 1.693 43.745 42.059 -0.011 0.000 1.236 225 L HN 0.027 nan 8.230 nan 0.000 0.419 226 D N 4.645 125.046 120.400 0.002 0.000 2.440 226 D HA 0.236 4.883 4.640 0.012 0.000 0.239 226 D C 0.610 176.902 176.300 -0.013 0.000 1.084 226 D CA -0.291 53.710 54.000 0.002 0.000 0.843 226 D CB 1.757 42.569 40.800 0.018 0.000 1.097 226 D HN 0.512 nan 8.370 nan 0.000 0.531 227 L N 2.487 123.692 121.223 -0.029 0.000 2.610 227 L HA 0.030 4.378 4.340 0.012 0.000 0.232 227 L C 1.379 178.219 176.870 -0.050 0.000 1.149 227 L CA 0.504 55.307 54.840 -0.061 0.000 0.872 227 L CB 0.163 42.182 42.059 -0.065 0.000 0.992 227 L HN 0.253 nan 8.230 nan 0.000 0.447 228 E N 0.637 120.831 120.200 -0.010 0.000 2.479 228 E HA 0.169 4.526 4.350 0.012 0.000 0.193 228 E C 0.879 177.514 176.600 0.059 0.000 1.049 228 E CA -0.060 56.352 56.400 0.020 0.000 0.870 228 E CB 0.014 29.730 29.700 0.027 0.000 0.944 228 E HN 0.263 nan 8.360 nan 0.000 0.492 229 A N 2.177 125.033 122.820 0.060 0.000 2.565 229 A HA 0.074 4.401 4.320 0.012 0.000 0.237 229 A C 0.235 177.971 177.584 0.253 0.000 1.053 229 A CA 0.206 52.328 52.037 0.143 0.000 0.755 229 A CB 0.217 19.316 19.000 0.165 0.000 0.980 229 A HN -0.077 nan 8.150 nan 0.000 0.506 230 R N 2.366 122.990 120.500 0.206 0.000 2.387 230 R HA 0.263 4.610 4.340 0.012 0.000 0.314 230 R C -0.171 176.159 176.300 0.051 0.000 0.958 230 R CA -0.737 55.469 56.100 0.176 0.000 0.846 230 R CB 0.962 31.340 30.300 0.129 0.000 1.147 230 R HN 0.932 nan 8.270 nan 0.000 0.447 231 N N 1.149 119.774 118.700 -0.125 0.000 2.327 231 N HA -0.058 4.690 4.740 0.012 0.000 0.257 231 N C 0.623 176.101 175.510 -0.053 0.000 1.281 231 N CA -0.126 52.733 53.050 -0.320 0.000 0.942 231 N CB 0.196 38.354 38.487 -0.549 0.000 1.199 231 N HN 0.319 nan 8.380 nan 0.000 0.532 232 Y N -0.875 119.390 120.300 -0.060 0.000 2.333 232 Y HA -0.094 4.464 4.550 0.012 0.000 0.290 232 Y C 1.488 177.379 175.900 -0.015 0.000 1.144 232 Y CA 0.897 58.985 58.100 -0.020 0.000 1.228 232 Y CB -0.589 37.869 38.460 -0.004 0.000 0.985 232 Y HN 0.531 nan 8.280 nan 0.000 0.542 233 D N -1.373 119.096 120.400 0.115 0.000 2.269 233 D HA 0.018 4.665 4.640 0.012 0.000 0.208 233 D C 2.044 178.366 176.300 0.036 0.000 0.963 233 D CA 1.500 55.532 54.000 0.053 0.000 0.864 233 D CB -0.047 40.756 40.800 0.006 0.000 0.936 233 D HN 0.459 nan 8.370 nan 0.000 0.505 234 G N -0.134 108.690 108.800 0.040 0.000 2.184 234 G HA2 -0.208 3.760 3.960 0.012 0.000 0.206 234 G HA3 -0.208 3.760 3.960 0.012 0.000 0.206 234 G C 0.204 175.119 174.900 0.025 0.000 0.995 234 G CA -0.197 44.928 45.100 0.042 0.000 0.651 234 G HN 0.262 nan 8.290 nan 0.000 0.511 235 L N 2.101 123.332 121.223 0.014 0.000 2.375 235 L HA 0.605 4.953 4.340 0.012 0.000 0.271 235 L C 1.478 178.524 176.870 0.294 0.000 1.107 235 L CA -0.196 54.677 54.840 0.055 0.000 0.806 235 L CB 1.208 43.269 42.059 0.003 0.000 1.146 235 L HN 0.363 nan 8.230 nan 0.000 0.447 236 T N -1.337 113.475 114.554 0.430 0.000 2.847 236 T HA 0.376 4.734 4.350 0.012 0.000 0.279 236 T C 1.160 175.943 174.700 0.138 0.000 0.984 236 T CA -0.138 62.129 62.100 0.279 0.000 0.988 236 T CB 1.507 70.457 68.868 0.138 0.000 1.040 236 T HN 0.633 nan 8.240 nan 0.000 0.528 237 A N 0.444 123.141 122.820 -0.205 0.000 1.940 237 A HA -0.016 4.311 4.320 0.012 0.000 0.219 237 A C 2.161 179.692 177.584 -0.089 0.000 1.176 237 A CA 1.652 53.555 52.037 -0.224 0.000 0.631 237 A CB -1.098 17.700 19.000 -0.336 0.000 0.814 237 A HN 0.821 nan 8.150 nan 0.000 0.446 238 L N -0.563 120.589 121.223 -0.118 0.000 2.046 238 L HA -0.189 4.158 4.340 0.012 0.000 0.208 238 L C 2.369 179.153 176.870 -0.143 0.000 1.077 238 L CA 2.219 56.968 54.840 -0.151 0.000 0.747 238 L CB -0.850 41.083 42.059 -0.211 0.000 0.896 238 L HN 0.524 nan 8.230 nan 0.000 0.432 239 H N -1.139 117.896 119.070 -0.057 0.000 2.319 239 H HA -0.119 4.444 4.556 0.012 0.000 0.299 239 H C 2.359 177.614 175.328 -0.122 0.000 1.092 239 H CA 2.000 57.975 56.048 -0.122 0.000 1.302 239 H CB -0.511 29.157 29.762 -0.156 0.000 1.373 239 H HN 0.281 nan 8.280 nan 0.000 0.497 240 V N 1.278 121.234 119.914 0.070 0.000 2.287 240 V HA -0.282 3.845 4.120 0.012 0.000 0.248 240 V C 2.880 178.972 176.094 -0.003 0.000 1.053 240 V CA 1.706 64.024 62.300 0.029 0.000 1.027 240 V CB -1.102 30.766 31.823 0.075 0.000 0.646 240 V HN 0.481 nan 8.190 nan 0.000 0.447 241 A N -0.322 122.490 122.820 -0.014 0.000 1.877 241 A HA -0.173 4.155 4.320 0.012 0.000 0.216 241 A C 2.395 179.964 177.584 -0.026 0.000 1.186 241 A CA 2.155 54.177 52.037 -0.026 0.000 0.620 241 A CB -0.748 18.226 19.000 -0.043 0.000 0.822 241 A HN 0.340 nan 8.150 nan 0.000 0.443 242 V N 1.008 120.903 119.914 -0.031 0.000 2.343 242 V HA -0.260 3.867 4.120 0.012 0.000 0.247 242 V C 2.246 178.338 176.094 -0.004 0.000 1.051 242 V CA 2.131 64.421 62.300 -0.016 0.000 1.036 242 V CB -0.998 30.820 31.823 -0.009 0.000 0.654 242 V HN 0.551 nan 8.190 nan 0.000 0.451 243 N N 0.606 119.296 118.700 -0.017 0.000 2.223 243 N HA -0.138 4.609 4.740 0.012 0.000 0.185 243 N C 2.009 177.511 175.510 -0.013 0.000 1.016 243 N CA 1.970 55.010 53.050 -0.016 0.000 0.863 243 N CB -0.542 37.920 38.487 -0.042 0.000 0.983 243 N HN 0.724 nan 8.380 nan 0.000 0.429 244 T N -1.945 112.599 114.554 -0.016 0.000 3.055 244 T HA 0.050 4.408 4.350 0.012 0.000 0.265 244 T C 0.460 175.155 174.700 -0.009 0.000 1.111 244 T CA 0.443 62.533 62.100 -0.016 0.000 1.118 244 T CB -0.128 68.729 68.868 -0.019 0.000 0.909 244 T HN 0.295 nan 8.240 nan 0.000 0.501 245 E N -0.901 119.295 120.200 -0.006 0.000 2.971 245 E HA -0.195 4.162 4.350 0.012 0.000 0.278 245 E C -0.029 176.569 176.600 -0.003 0.000 1.009 245 E CA 0.334 56.734 56.400 -0.001 0.000 0.862 245 E CB -2.578 27.125 29.700 0.004 0.000 1.436 245 E HN 0.678 nan 8.360 nan 0.000 0.434 246 C N 1.306 120.601 119.300 -0.008 0.000 2.520 246 C HA 0.117 4.585 4.460 0.012 0.000 0.369 246 C C 1.816 176.799 174.990 -0.011 0.000 1.244 246 C CA -0.060 58.954 59.018 -0.007 0.000 1.677 246 C CB -0.033 27.703 27.740 -0.006 0.000 2.324 246 C HN 0.401 nan 8.230 nan 0.000 0.557 247 Q N 2.226 122.022 119.800 -0.006 0.000 2.170 247 Q HA -0.168 4.179 4.340 0.012 0.000 0.203 247 Q C 1.622 177.613 176.000 -0.015 0.000 0.976 247 Q CA 1.799 57.598 55.803 -0.007 0.000 0.858 247 Q CB 0.225 28.966 28.738 0.005 0.000 0.907 247 Q HN 0.791 nan 8.270 nan 0.000 0.433 248 E N -0.132 120.061 120.200 -0.011 0.000 2.072 248 E HA -0.141 4.217 4.350 0.012 0.000 0.191 248 E C 2.173 178.758 176.600 -0.025 0.000 0.985 248 E CA 1.842 58.234 56.400 -0.013 0.000 0.801 248 E CB -0.326 29.371 29.700 -0.005 0.000 0.750 248 E HN 0.510 nan 8.360 nan 0.000 0.452 249 T N -1.533 113.005 114.554 -0.026 0.000 2.857 249 T HA -0.070 4.287 4.350 0.012 0.000 0.266 249 T C 2.075 176.740 174.700 -0.058 0.000 1.048 249 T CA 0.955 63.034 62.100 -0.034 0.000 1.139 249 T CB -0.661 68.193 68.868 -0.023 0.000 0.874 249 T HN -0.032 nan 8.240 nan 0.000 0.455 250 V N 2.063 121.939 119.914 -0.064 0.000 2.255 250 V HA -0.222 3.905 4.120 0.012 0.000 0.247 250 V C 2.968 178.974 176.094 -0.148 0.000 1.051 250 V CA 2.299 64.541 62.300 -0.098 0.000 1.018 250 V CB -1.030 30.743 31.823 -0.083 0.000 0.641 250 V HN 0.475 nan 8.190 nan 0.000 0.445 251 Q N -0.275 119.445 119.800 -0.134 0.000 2.061 251 Q HA -0.242 4.105 4.340 0.012 0.000 0.204 251 Q C 2.035 177.953 176.000 -0.137 0.000 0.984 251 Q CA 2.244 57.943 55.803 -0.173 0.000 0.846 251 Q CB -0.519 28.182 28.738 -0.062 0.000 0.902 251 Q HN 0.529 nan 8.270 nan 0.000 0.421 252 L N -0.267 120.907 121.223 -0.082 0.000 2.017 252 L HA -0.100 4.248 4.340 0.012 0.000 0.208 252 L C 1.999 178.825 176.870 -0.073 0.000 1.073 252 L CA 1.627 56.431 54.840 -0.060 0.000 0.745 252 L CB -0.612 41.422 42.059 -0.040 0.000 0.894 252 L HN 0.400 nan 8.230 nan 0.000 0.432 253 L N -1.151 120.020 121.223 -0.087 0.000 2.013 253 L HA -0.286 4.062 4.340 0.012 0.000 0.212 253 L C 2.532 179.342 176.870 -0.100 0.000 1.073 253 L CA 1.592 56.378 54.840 -0.091 0.000 0.753 253 L CB -0.635 41.363 42.059 -0.102 0.000 0.890 253 L HN 0.314 nan 8.230 nan 0.000 0.432 254 L N -0.761 120.375 121.223 -0.145 0.000 2.141 254 L HA -0.191 4.156 4.340 0.012 0.000 0.209 254 L C 2.397 179.216 176.870 -0.086 0.000 1.094 254 L CA 1.153 55.900 54.840 -0.156 0.000 0.763 254 L CB -0.455 41.404 42.059 -0.334 0.000 0.908 254 L HN 0.296 nan 8.230 nan 0.000 0.437 255 E N -0.271 119.885 120.200 -0.073 0.000 2.274 255 E HA -0.097 4.260 4.350 0.012 0.000 0.194 255 E C 1.478 178.069 176.600 -0.015 0.000 0.996 255 E CA 0.400 56.791 56.400 -0.015 0.000 0.840 255 E CB 0.233 29.931 29.700 -0.004 0.000 0.772 255 E HN 0.271 nan 8.360 nan 0.000 0.491 256 R N -0.566 119.915 120.500 -0.031 0.000 2.427 256 R HA 0.164 4.511 4.340 0.012 0.000 0.262 256 R C 0.850 177.134 176.300 -0.026 0.000 0.943 256 R CA 0.543 56.627 56.100 -0.026 0.000 1.081 256 R CB 0.976 31.258 30.300 -0.030 0.000 1.166 256 R HN 0.269 nan 8.270 nan 0.000 0.534 257 G N 0.062 108.846 108.800 -0.026 0.000 2.184 257 G HA2 -0.242 3.725 3.960 0.012 0.000 0.206 257 G HA3 -0.242 3.725 3.960 0.012 0.000 0.206 257 G C 0.289 175.171 174.900 -0.030 0.000 0.995 257 G CA -0.118 44.969 45.100 -0.022 0.000 0.651 257 G HN 0.499 nan 8.290 nan 0.000 0.511 258 A N 0.455 123.247 122.820 -0.048 0.000 2.511 258 A HA 0.447 4.775 4.320 0.012 0.000 0.242 258 A C 0.471 178.023 177.584 -0.053 0.000 1.069 258 A CA 0.659 52.660 52.037 -0.059 0.000 0.763 258 A CB 0.285 19.233 19.000 -0.086 0.000 1.001 258 A HN 0.380 nan 8.150 nan 0.000 0.498 259 D N 2.331 122.705 120.400 -0.044 0.000 2.346 259 D HA 0.023 4.671 4.640 0.012 0.000 0.260 259 D C 0.967 177.234 176.300 -0.055 0.000 1.252 259 D CA 0.065 54.045 54.000 -0.033 0.000 0.895 259 D CB 0.363 41.154 40.800 -0.015 0.000 1.097 259 D HN 0.493 nan 8.370 nan 0.000 0.489 260 I N 2.814 123.358 120.570 -0.044 0.000 2.756 260 I HA -0.166 4.011 4.170 0.012 0.000 0.262 260 I C 0.559 176.649 176.117 -0.044 0.000 1.225 260 I CA 0.888 62.156 61.300 -0.053 0.000 1.472 260 I CB 0.376 38.364 38.000 -0.020 0.000 1.094 260 I HN 0.246 nan 8.210 nan 0.000 0.454 261 D N 1.405 121.791 120.400 -0.023 0.000 2.395 261 D HA 0.222 4.869 4.640 0.012 0.000 0.213 261 D C 0.716 177.024 176.300 0.013 0.000 1.110 261 D CA 0.082 54.080 54.000 -0.003 0.000 0.835 261 D CB 0.331 41.135 40.800 0.006 0.000 0.965 261 D HN 0.257 nan 8.370 nan 0.000 0.505 262 A N 1.276 124.096 122.820 -0.000 0.000 2.567 262 A HA 0.229 4.557 4.320 0.012 0.000 0.240 262 A C 0.593 178.284 177.584 0.178 0.000 1.053 262 A CA -0.023 52.049 52.037 0.059 0.000 0.755 262 A CB 0.163 19.187 19.000 0.041 0.000 0.978 262 A HN 0.106 nan 8.150 nan 0.000 0.507 263 V N 2.443 122.452 119.914 0.160 0.000 2.384 263 V HA 0.524 4.652 4.120 0.012 0.000 0.287 263 V C -0.136 176.030 176.094 0.121 0.000 1.020 263 V CA -0.913 61.475 62.300 0.147 0.000 0.850 263 V CB 1.381 33.206 31.823 0.004 0.000 0.987 263 V HN 0.907 nan 8.190 nan 0.000 0.436 264 D N 3.974 124.410 120.400 0.060 0.000 2.372 264 D HA 0.018 4.665 4.640 0.012 0.000 0.243 264 D C 1.055 177.372 176.300 0.029 0.000 1.121 264 D CA -0.244 53.746 54.000 -0.016 0.000 0.898 264 D CB 2.451 43.118 40.800 -0.220 0.000 1.202 264 D HN 0.616 nan 8.370 nan 0.000 0.428 265 I N 1.041 121.655 120.570 0.073 0.000 2.361 265 I HA -0.249 3.929 4.170 0.012 0.000 0.251 265 I C 2.230 178.463 176.117 0.194 0.000 1.133 265 I CA 1.191 62.576 61.300 0.140 0.000 1.413 265 I CB -0.048 38.020 38.000 0.113 0.000 1.073 265 I HN 0.327 nan 8.210 nan 0.000 0.424 266 K N 0.326 120.798 120.400 0.119 0.000 1.991 266 K HA -0.165 4.163 4.320 0.012 0.000 0.212 266 K C 2.097 178.818 176.600 0.203 0.000 1.049 266 K CA 2.194 58.554 56.287 0.122 0.000 0.932 266 K CB -0.212 32.328 32.500 0.065 0.000 0.717 266 K HN 0.577 nan 8.250 nan 0.000 0.441 267 S N -1.919 113.868 115.700 0.145 0.000 2.505 267 S HA 0.162 4.640 4.470 0.012 0.000 0.216 267 S C 1.249 175.798 174.600 -0.085 0.000 1.018 267 S CA 0.394 58.657 58.200 0.105 0.000 0.911 267 S CB 0.990 64.199 63.200 0.016 0.000 0.818 267 S HN 0.440 nan 8.310 nan 0.000 0.497 268 G N 1.804 110.448 108.800 -0.260 0.000 2.179 268 G HA2 -0.281 3.686 3.960 0.012 0.000 0.257 268 G HA3 -0.281 3.686 3.960 0.012 0.000 0.257 268 G C -0.031 174.646 174.900 -0.372 0.000 1.010 268 G CA 0.103 44.791 45.100 -0.687 0.000 0.736 268 G HN 0.591 nan 8.290 nan 0.000 0.513 269 R N 0.544 120.917 120.500 -0.212 0.000 2.407 269 R HA 0.563 4.911 4.340 0.012 0.000 0.303 269 R C 0.934 177.253 176.300 0.031 0.000 0.981 269 R CA 0.155 56.135 56.100 -0.200 0.000 0.905 269 R CB 1.259 31.256 30.300 -0.504 0.000 1.099 269 R HN 0.423 nan 8.270 nan 0.000 0.459 270 S N 2.405 118.135 115.700 0.050 0.000 2.614 270 S HA 0.197 4.674 4.470 0.012 0.000 0.265 270 S C -1.805 172.959 174.600 0.273 0.000 1.303 270 S CA -1.199 57.102 58.200 0.167 0.000 1.000 270 S CB 1.218 64.452 63.200 0.056 0.000 0.935 270 S HN 0.320 nan 8.310 nan 0.000 0.551 271 P HA -0.114 nan 4.420 nan 0.000 0.216 271 P C 1.609 178.997 177.300 0.147 0.000 1.150 271 P CA 0.543 63.745 63.100 0.169 0.000 0.843 271 P CB -0.052 31.605 31.700 -0.071 0.000 0.787 272 L N -0.746 120.523 121.223 0.078 0.000 2.046 272 L HA -0.148 4.200 4.340 0.012 0.000 0.208 272 L C 2.160 179.061 176.870 0.052 0.000 1.077 272 L CA 1.810 56.683 54.840 0.054 0.000 0.747 272 L CB -1.177 40.901 42.059 0.033 0.000 0.896 272 L HN -0.107 nan 8.230 nan 0.000 0.432 273 I N -1.348 119.236 120.570 0.024 0.000 2.252 273 I HA -0.286 3.891 4.170 0.012 0.000 0.245 273 I C 2.446 178.544 176.117 -0.032 0.000 1.102 273 I CA 0.880 62.161 61.300 -0.032 0.000 1.385 273 I CB -0.589 37.352 38.000 -0.099 0.000 1.064 273 I HN 0.369 nan 8.210 nan 0.000 0.414 274 H N 0.725 119.826 119.070 0.051 0.000 2.319 274 H HA -0.150 4.414 4.556 0.013 0.000 0.299 274 H C 2.372 177.723 175.328 0.038 0.000 1.092 274 H CA 1.803 57.883 56.048 0.053 0.000 1.302 274 H CB -0.247 29.573 29.762 0.096 0.000 1.373 274 H HN 0.374 nan 8.280 nan 0.000 0.497 275 A N 0.606 123.522 122.820 0.160 0.000 1.902 275 A HA -0.112 4.215 4.320 0.012 0.000 0.217 275 A C 2.882 180.503 177.584 0.061 0.000 1.181 275 A CA 1.623 53.714 52.037 0.091 0.000 0.623 275 A CB -0.828 18.212 19.000 0.067 0.000 0.818 275 A HN 0.218 nan 8.150 nan 0.000 0.443 276 V N 0.181 120.125 119.914 0.050 0.000 2.358 276 V HA -0.253 3.875 4.120 0.012 0.000 0.246 276 V C 2.373 178.486 176.094 0.031 0.000 1.047 276 V CA 2.222 64.542 62.300 0.033 0.000 1.035 276 V CB -0.821 31.017 31.823 0.025 0.000 0.658 276 V HN 0.642 nan 8.190 nan 0.000 0.452 277 E N 0.394 120.614 120.200 0.032 0.000 2.153 277 E HA -0.181 4.176 4.350 0.012 0.000 0.194 277 E C 1.604 178.228 176.600 0.039 0.000 0.988 277 E CA 1.130 57.548 56.400 0.030 0.000 0.811 277 E CB -0.214 29.499 29.700 0.021 0.000 0.746 277 E HN 0.573 nan 8.360 nan 0.000 0.466 278 N N 1.285 120.017 118.700 0.053 0.000 2.461 278 N HA -0.081 4.666 4.740 0.012 0.000 0.188 278 N C -0.013 175.516 175.510 0.032 0.000 1.134 278 N CA 0.271 53.348 53.050 0.045 0.000 0.878 278 N CB -0.165 38.353 38.487 0.053 0.000 0.972 278 N HN 0.098 nan 8.380 nan 0.000 0.456 279 N N 0.349 119.066 118.700 0.030 0.000 2.714 279 N HA -0.212 4.535 4.740 0.012 0.000 0.253 279 N C -1.167 174.356 175.510 0.021 0.000 1.024 279 N CA 0.394 53.457 53.050 0.023 0.000 0.726 279 N CB -1.271 37.227 38.487 0.018 0.000 0.908 279 N HN 0.077 nan 8.380 nan 0.000 0.542 280 S N 0.755 116.470 115.700 0.025 0.000 2.528 280 S HA 0.368 4.845 4.470 0.012 0.000 0.303 280 S C 1.018 175.631 174.600 0.022 0.000 1.123 280 S CA -0.770 57.443 58.200 0.022 0.000 1.138 280 S CB 0.421 63.636 63.200 0.024 0.000 0.984 280 S HN 0.399 nan 8.310 nan 0.000 0.474 281 L N 5.206 126.440 121.223 0.018 0.000 2.083 281 L HA 0.013 4.361 4.340 0.012 0.000 0.209 281 L C 2.217 179.098 176.870 0.018 0.000 1.083 281 L CA 1.997 56.847 54.840 0.016 0.000 0.752 281 L CB -0.922 41.144 42.059 0.013 0.000 0.899 281 L HN 0.662 nan 8.230 nan 0.000 0.433 282 S N -0.821 114.889 115.700 0.017 0.000 2.353 282 S HA -0.186 4.291 4.470 0.012 0.000 0.222 282 S C 1.912 176.526 174.600 0.023 0.000 1.035 282 S CA 1.780 59.991 58.200 0.019 0.000 1.025 282 S CB -0.289 62.920 63.200 0.016 0.000 0.902 282 S HN 0.395 nan 8.310 nan 0.000 0.440 283 M N 0.932 120.545 119.600 0.023 0.000 2.159 283 M HA -0.020 4.467 4.480 0.012 0.000 0.263 283 M C 2.230 178.549 176.300 0.031 0.000 1.063 283 M CA 1.013 56.328 55.300 0.024 0.000 1.110 283 M CB -1.486 31.128 32.600 0.024 0.000 1.374 283 M HN 0.167 nan 8.290 nan 0.000 0.411 284 V N 0.382 120.314 119.914 0.030 0.000 2.295 284 V HA -0.292 3.836 4.120 0.012 0.000 0.246 284 V C 2.402 178.514 176.094 0.030 0.000 1.049 284 V CA 1.701 64.019 62.300 0.030 0.000 1.024 284 V CB -0.762 31.076 31.823 0.025 0.000 0.648 284 V HN 0.519 nan 8.190 nan 0.000 0.447 285 Q N -0.957 118.859 119.800 0.028 0.000 2.084 285 Q HA -0.215 4.133 4.340 0.012 0.000 0.202 285 Q C 2.265 178.291 176.000 0.045 0.000 0.978 285 Q CA 1.609 57.428 55.803 0.028 0.000 0.844 285 Q CB -0.296 28.455 28.738 0.021 0.000 0.898 285 Q HN 0.495 nan 8.270 nan 0.000 0.426 286 L N 0.571 121.830 121.223 0.059 0.000 2.046 286 L HA -0.154 4.194 4.340 0.012 0.000 0.208 286 L C 1.919 178.884 176.870 0.159 0.000 1.077 286 L CA 1.603 56.509 54.840 0.109 0.000 0.747 286 L CB -0.410 41.695 42.059 0.077 0.000 0.896 286 L HN 0.184 nan 8.230 nan 0.000 0.432 287 L N -1.482 119.794 121.223 0.088 0.000 2.056 287 L HA -0.208 4.140 4.340 0.012 0.000 0.207 287 L C 2.457 179.378 176.870 0.086 0.000 1.078 287 L CA 1.064 55.952 54.840 0.081 0.000 0.749 287 L CB -0.498 41.584 42.059 0.038 0.000 0.901 287 L HN 0.264 nan 8.230 nan 0.000 0.433 288 L N -0.741 120.516 121.223 0.056 0.000 2.093 288 L HA -0.230 4.117 4.340 0.012 0.000 0.208 288 L C 2.656 179.539 176.870 0.021 0.000 1.085 288 L CA 1.096 55.957 54.840 0.034 0.000 0.755 288 L CB -0.449 41.621 42.059 0.020 0.000 0.904 288 L HN 0.357 nan 8.230 nan 0.000 0.435 289 Q N -0.554 119.257 119.800 0.018 0.000 2.181 289 Q HA -0.208 4.140 4.340 0.012 0.000 0.205 289 Q C 1.498 177.405 176.000 -0.154 0.000 0.980 289 Q CA 1.241 57.005 55.803 -0.064 0.000 0.862 289 Q CB 0.132 28.834 28.738 -0.061 0.000 0.905 289 Q HN 0.569 nan 8.270 nan 0.000 0.429 290 H N -1.976 117.089 119.070 -0.007 0.000 2.519 290 H HA 0.192 4.756 4.556 0.013 0.000 0.289 290 H C 0.627 175.949 175.328 -0.010 0.000 1.040 290 H CA 0.661 56.703 56.048 -0.010 0.000 1.165 290 H CB 0.898 30.653 29.762 -0.013 0.000 1.462 290 H HN 0.501 nan 8.280 nan 0.000 0.555 291 G N 0.860 109.694 108.800 0.057 0.000 2.131 291 G HA2 -0.239 3.729 3.960 0.012 0.000 0.223 291 G HA3 -0.239 3.729 3.960 0.012 0.000 0.223 291 G C 0.492 175.412 174.900 0.033 0.000 0.990 291 G CA 0.048 45.169 45.100 0.034 0.000 0.671 291 G HN 0.616 nan 8.290 nan 0.000 0.521 292 A N -0.058 122.786 122.820 0.039 0.000 2.498 292 A HA 0.516 4.844 4.320 0.012 0.000 0.239 292 A C 0.710 178.305 177.584 0.019 0.000 1.068 292 A CA 0.498 52.551 52.037 0.027 0.000 0.766 292 A CB 0.249 19.267 19.000 0.029 0.000 1.003 292 A HN 0.958 nan 8.150 nan 0.000 0.497 293 N N 2.436 121.145 118.700 0.015 0.000 2.406 293 N HA 0.021 4.769 4.740 0.012 0.000 0.265 293 N C 0.661 176.179 175.510 0.013 0.000 1.203 293 N CA 0.278 53.336 53.050 0.013 0.000 0.945 293 N CB 0.879 39.372 38.487 0.011 0.000 1.165 293 N HN 0.376 nan 8.380 nan 0.000 0.485 294 V N 3.606 123.528 119.914 0.013 0.000 2.913 294 V HA -0.032 4.095 4.120 0.012 0.000 0.260 294 V C 0.745 176.848 176.094 0.015 0.000 1.098 294 V CA 1.330 63.638 62.300 0.013 0.000 1.121 294 V CB -0.426 31.402 31.823 0.009 0.000 0.714 294 V HN 0.638 nan 8.190 nan 0.000 0.487 295 N N 0.851 119.560 118.700 0.015 0.000 2.273 295 N HA 0.295 5.043 4.740 0.012 0.000 0.231 295 N C 0.355 175.878 175.510 0.022 0.000 1.134 295 N CA 0.586 53.648 53.050 0.021 0.000 0.856 295 N CB 0.580 39.078 38.487 0.018 0.000 1.068 295 N HN 0.482 nan 8.380 nan 0.000 0.510 296 A N 0.750 123.579 122.820 0.015 0.000 2.531 296 A HA 0.136 4.464 4.320 0.012 0.000 0.236 296 A C 0.363 177.948 177.584 0.001 0.000 1.062 296 A CA 0.347 52.386 52.037 0.004 0.000 0.760 296 A CB 0.419 19.418 19.000 -0.001 0.000 0.995 296 A HN 0.264 nan 8.150 nan 0.000 0.501 297 Q N 0.919 120.710 119.800 -0.016 0.000 2.377 297 Q HA 0.560 4.907 4.340 0.012 0.000 0.271 297 Q C -0.429 175.522 176.000 -0.082 0.000 1.077 297 Q CA -0.555 55.231 55.803 -0.028 0.000 0.820 297 Q CB 2.104 30.836 28.738 -0.010 0.000 1.347 297 Q HN 0.835 nan 8.270 nan 0.000 0.444 298 M N 0.510 120.051 119.600 -0.097 0.000 2.114 298 M HA 0.140 4.627 4.480 0.012 0.000 0.280 298 M C 0.413 176.650 176.300 -0.106 0.000 1.209 298 M CA -0.161 55.044 55.300 -0.158 0.000 1.044 298 M CB 0.228 32.760 32.600 -0.114 0.000 1.404 298 M HN 0.674 nan 8.290 nan 0.000 0.499 299 Y N 0.413 120.696 120.300 -0.029 0.000 2.139 299 Y HA -0.260 4.298 4.550 0.012 0.000 0.282 299 Y C 2.869 178.751 175.900 -0.030 0.000 1.179 299 Y CA 2.139 60.225 58.100 -0.023 0.000 1.161 299 Y CB -1.170 37.278 38.460 -0.020 0.000 0.970 299 Y HN 0.750 nan 8.280 nan 0.000 0.511 300 S N -1.372 114.393 115.700 0.109 0.000 2.515 300 S HA 0.156 4.633 4.470 0.012 0.000 0.231 300 S C 1.931 176.522 174.600 -0.016 0.000 0.987 300 S CA 0.660 58.879 58.200 0.033 0.000 0.936 300 S CB -0.477 62.720 63.200 -0.005 0.000 0.766 300 S HN 0.702 nan 8.310 nan 0.000 0.528 301 G N 0.215 109.000 108.800 -0.026 0.000 2.175 301 G HA2 -0.230 3.738 3.960 0.012 0.000 0.244 301 G HA3 -0.230 3.738 3.960 0.012 0.000 0.244 301 G C 0.111 174.928 174.900 -0.138 0.000 0.982 301 G CA 0.099 45.170 45.100 -0.049 0.000 0.641 301 G HN 0.627 nan 8.290 nan 0.000 0.527 302 S N 0.444 116.017 115.700 -0.211 0.000 2.584 302 S HA 0.695 5.172 4.470 0.012 0.000 0.273 302 S C 0.716 175.276 174.600 -0.066 0.000 1.311 302 S CA 0.287 58.253 58.200 -0.389 0.000 1.034 302 S CB 1.522 64.520 63.200 -0.337 0.000 0.939 302 S HN 1.353 nan 8.310 nan 0.000 0.513 303 S N 1.549 117.385 115.700 0.227 0.000 2.767 303 S HA 0.725 5.202 4.470 0.012 0.000 0.300 303 S C 1.281 175.966 174.600 0.142 0.000 1.123 303 S CA -0.357 57.956 58.200 0.189 0.000 0.992 303 S CB 0.908 64.234 63.200 0.210 0.000 1.138 303 S HN 0.710 nan 8.310 nan 0.000 0.550 304 A N 0.152 123.015 122.820 0.070 0.000 1.917 304 A HA -0.062 4.265 4.320 0.012 0.000 0.219 304 A C 2.041 179.654 177.584 0.048 0.000 1.182 304 A CA 1.749 53.813 52.037 0.044 0.000 0.633 304 A CB -1.149 17.866 19.000 0.026 0.000 0.819 304 A HN 0.844 nan 8.150 nan 0.000 0.448 305 L N -0.700 120.542 121.223 0.033 0.000 2.093 305 L HA -0.138 4.210 4.340 0.012 0.000 0.208 305 L C 2.341 179.193 176.870 -0.029 0.000 1.085 305 L CA 1.915 56.743 54.840 -0.021 0.000 0.755 305 L CB -0.765 41.250 42.059 -0.074 0.000 0.904 305 L HN 0.523 nan 8.230 nan 0.000 0.435 306 H N -1.689 117.383 119.070 0.003 0.000 2.319 306 H HA -0.161 4.402 4.556 0.012 0.000 0.299 306 H C 2.405 177.736 175.328 0.005 0.000 1.092 306 H CA 1.759 57.812 56.048 0.007 0.000 1.302 306 H CB -0.275 29.493 29.762 0.010 0.000 1.373 306 H HN 0.423 nan 8.280 nan 0.000 0.497 307 S N 0.249 116.031 115.700 0.136 0.000 2.348 307 S HA -0.128 4.349 4.470 0.012 0.000 0.221 307 S C 2.456 177.082 174.600 0.044 0.000 1.033 307 S CA 1.196 59.438 58.200 0.070 0.000 1.010 307 S CB -0.287 62.938 63.200 0.043 0.000 0.891 307 S HN 0.484 nan 8.310 nan 0.000 0.442 308 A N 0.412 123.251 122.820 0.033 0.000 1.902 308 A HA -0.043 4.285 4.320 0.012 0.000 0.217 308 A C 2.440 180.032 177.584 0.013 0.000 1.181 308 A CA 2.172 54.220 52.037 0.018 0.000 0.623 308 A CB -1.359 17.648 19.000 0.011 0.000 0.818 308 A HN 0.612 nan 8.150 nan 0.000 0.443 309 S N -0.611 115.094 115.700 0.008 0.000 2.355 309 S HA -0.008 4.470 4.470 0.012 0.000 0.222 309 S C 2.047 176.656 174.600 0.015 0.000 1.031 309 S CA 1.662 59.862 58.200 0.000 0.000 0.993 309 S CB -0.688 62.497 63.200 -0.025 0.000 0.859 309 S HN 0.673 nan 8.310 nan 0.000 0.453 310 G N 0.575 109.395 108.800 0.033 0.000 2.471 310 G HA2 -0.097 3.870 3.960 0.012 0.000 0.219 310 G HA3 -0.097 3.870 3.960 0.012 0.000 0.219 310 G C 1.554 176.470 174.900 0.027 0.000 1.125 310 G CA 0.202 45.325 45.100 0.038 0.000 0.775 310 G HN 0.538 nan 8.290 nan 0.000 0.548 311 R N -0.572 119.942 120.500 0.023 0.000 2.362 311 R HA 0.266 4.614 4.340 0.012 0.000 0.227 311 R C 1.529 177.837 176.300 0.013 0.000 0.905 311 R CA 0.375 56.485 56.100 0.017 0.000 1.067 311 R CB 0.430 30.740 30.300 0.018 0.000 1.078 311 R HN 0.269 nan 8.270 nan 0.000 0.516 312 G N 1.701 110.508 108.800 0.012 0.000 2.249 312 G HA2 -0.236 3.732 3.960 0.012 0.000 0.273 312 G HA3 -0.236 3.732 3.960 0.012 0.000 0.273 312 G C -0.272 174.632 174.900 0.008 0.000 1.036 312 G CA -0.216 44.889 45.100 0.008 0.000 0.824 312 G HN 0.068 nan 8.290 nan 0.000 0.504 313 L N 0.999 122.227 121.223 0.009 0.000 2.384 313 L HA 0.317 4.664 4.340 0.012 0.000 0.258 313 L C 2.129 179.003 176.870 0.006 0.000 1.266 313 L CA -0.051 54.794 54.840 0.009 0.000 1.162 313 L CB -0.301 41.765 42.059 0.011 0.000 1.375 313 L HN 0.308 nan 8.230 nan 0.000 0.420 314 L N 2.822 124.047 121.223 0.005 0.000 1.997 314 L HA -0.219 4.128 4.340 0.012 0.000 0.216 314 L C -0.197 176.674 176.870 0.002 0.000 1.074 314 L CA 1.607 56.448 54.840 0.003 0.000 0.763 314 L CB -1.615 40.445 42.059 0.002 0.000 0.890 314 L HN 0.440 nan 8.230 nan 0.000 0.434 315 P HA -0.162 nan 4.420 nan 0.000 0.216 315 P C 1.809 179.111 177.300 0.005 0.000 1.150 315 P CA 1.220 64.323 63.100 0.004 0.000 0.837 315 P CB 0.068 31.772 31.700 0.006 0.000 0.786 316 L N -1.410 119.817 121.223 0.006 0.000 2.072 316 L HA -0.103 4.244 4.340 0.012 0.000 0.205 316 L C 2.444 179.317 176.870 0.004 0.000 1.079 316 L CA 1.448 56.292 54.840 0.007 0.000 0.752 316 L CB -1.408 40.658 42.059 0.011 0.000 0.906 316 L HN -0.172 nan 8.230 nan 0.000 0.436 317 V N -0.544 119.371 119.914 0.001 0.000 2.287 317 V HA -0.312 3.815 4.120 0.012 0.000 0.248 317 V C 2.655 178.746 176.094 -0.006 0.000 1.053 317 V CA 1.731 64.028 62.300 -0.005 0.000 1.027 317 V CB -0.624 31.195 31.823 -0.007 0.000 0.646 317 V HN 0.395 nan 8.190 nan 0.000 0.447 318 R N -0.379 120.119 120.500 -0.003 0.000 2.083 318 R HA -0.152 4.195 4.340 0.012 0.000 0.237 318 R C 2.489 178.787 176.300 -0.003 0.000 1.137 318 R CA 2.026 58.123 56.100 -0.004 0.000 0.951 318 R CB -0.746 29.553 30.300 -0.002 0.000 0.851 318 R HN 0.482 nan 8.270 nan 0.000 0.434 319 T N 1.493 116.046 114.554 -0.000 0.000 2.708 319 T HA -0.078 4.280 4.350 0.012 0.000 0.266 319 T C 1.876 176.576 174.700 0.000 0.000 1.037 319 T CA 1.116 63.217 62.100 0.001 0.000 1.146 319 T CB -0.152 68.719 68.868 0.005 0.000 0.865 319 T HN 0.106 nan 8.240 nan 0.000 0.435 320 L N 0.664 121.888 121.223 0.000 0.000 2.042 320 L HA -0.099 4.249 4.340 0.012 0.000 0.210 320 L C 2.661 179.527 176.870 -0.006 0.000 1.076 320 L CA 0.959 55.798 54.840 -0.001 0.000 0.749 320 L CB -0.751 41.307 42.059 -0.002 0.000 0.893 320 L HN 0.141 nan 8.230 nan 0.000 0.432 321 V N -0.250 119.658 119.914 -0.010 0.000 2.343 321 V HA -0.257 3.871 4.120 0.012 0.000 0.247 321 V C 2.583 178.671 176.094 -0.009 0.000 1.051 321 V CA 1.695 63.988 62.300 -0.012 0.000 1.036 321 V CB -0.612 31.202 31.823 -0.014 0.000 0.654 321 V HN 0.400 nan 8.190 nan 0.000 0.451 322 R N -0.138 120.358 120.500 -0.007 0.000 2.189 322 R HA -0.051 4.296 4.340 0.012 0.000 0.223 322 R C 2.098 178.395 176.300 -0.006 0.000 1.092 322 R CA 1.314 57.411 56.100 -0.006 0.000 0.989 322 R CB -0.241 30.056 30.300 -0.005 0.000 0.876 322 R HN 0.414 nan 8.270 nan 0.000 0.457 323 S N -0.793 114.905 115.700 -0.004 0.000 2.631 323 S HA 0.141 4.618 4.470 0.012 0.000 0.217 323 S C 0.961 175.559 174.600 -0.003 0.000 0.958 323 S CA 0.608 58.806 58.200 -0.003 0.000 0.920 323 S CB 1.121 64.321 63.200 -0.000 0.000 0.776 323 S HN 0.647 nan 8.310 nan 0.000 0.517 324 G N 1.208 110.005 108.800 -0.005 0.000 2.148 324 G HA2 -0.119 3.849 3.960 0.012 0.000 0.203 324 G HA3 -0.119 3.849 3.960 0.012 0.000 0.203 324 G C 0.147 175.043 174.900 -0.006 0.000 0.993 324 G CA -0.317 44.780 45.100 -0.005 0.000 0.661 324 G HN 0.778 nan 8.290 nan 0.000 0.518 325 A N 0.262 123.077 122.820 -0.008 0.000 2.540 325 A HA 0.446 4.773 4.320 0.012 0.000 0.239 325 A C 0.440 178.012 177.584 -0.020 0.000 1.061 325 A CA 0.841 52.871 52.037 -0.012 0.000 0.758 325 A CB 0.332 19.322 19.000 -0.017 0.000 0.991 325 A HN 0.486 nan 8.150 nan 0.000 0.502 326 D N 2.026 122.415 120.400 -0.019 0.000 2.339 326 D HA 0.223 4.870 4.640 0.012 0.000 0.241 326 D C 1.234 177.505 176.300 -0.049 0.000 1.183 326 D CA 0.508 54.495 54.000 -0.022 0.000 0.859 326 D CB 0.710 41.507 40.800 -0.006 0.000 1.067 326 D HN 0.434 nan 8.370 nan 0.000 0.484 327 S N 1.393 117.061 115.700 -0.054 0.000 2.603 327 S HA -0.069 4.408 4.470 0.012 0.000 0.220 327 S C 1.368 175.926 174.600 -0.071 0.000 0.967 327 S CA 0.314 58.465 58.200 -0.082 0.000 0.920 327 S CB -0.184 62.978 63.200 -0.063 0.000 0.773 327 S HN 0.327 nan 8.310 nan 0.000 0.529 328 S N 0.258 115.934 115.700 -0.040 0.000 2.539 328 S HA 0.328 4.805 4.470 0.012 0.000 0.221 328 S C 0.215 174.818 174.600 0.005 0.000 0.987 328 S CA -0.595 57.594 58.200 -0.018 0.000 0.929 328 S CB -0.468 62.727 63.200 -0.008 0.000 0.832 328 S HN 0.374 nan 8.310 nan 0.000 0.492 329 L N 3.476 124.704 121.223 0.010 0.000 2.477 329 L HA 0.354 4.701 4.340 0.012 0.000 0.272 329 L C -0.267 176.698 176.870 0.158 0.000 1.157 329 L CA 0.344 55.228 54.840 0.074 0.000 0.889 329 L CB 0.185 42.301 42.059 0.096 0.000 1.158 329 L HN 0.135 nan 8.230 nan 0.000 0.473 330 K N 3.920 124.396 120.400 0.126 0.000 2.143 330 K HA 0.334 4.661 4.320 0.012 0.000 0.272 330 K C -0.188 176.469 176.600 0.096 0.000 1.001 330 K CA -0.691 55.673 56.287 0.129 0.000 0.915 330 K CB 0.803 33.340 32.500 0.061 0.000 1.047 330 K HN 0.741 nan 8.250 nan 0.000 0.458 331 N N 0.396 119.124 118.700 0.047 0.000 2.566 331 N HA 0.041 4.789 4.740 0.012 0.000 0.299 331 N C 1.042 176.554 175.510 0.003 0.000 1.277 331 N CA -0.735 52.277 53.050 -0.064 0.000 0.965 331 N CB -0.222 38.112 38.487 -0.255 0.000 1.142 331 N HN 0.735 nan 8.380 nan 0.000 0.596 332 C N -3.165 116.139 119.300 0.007 0.000 2.432 332 C HA 0.018 4.485 4.460 0.012 0.000 0.282 332 C C 1.909 176.951 174.990 0.087 0.000 1.388 332 C CA 0.419 59.461 59.018 0.039 0.000 1.777 332 C CB -1.920 25.840 27.740 0.033 0.000 1.882 332 C HN 0.799 nan 8.230 nan 0.000 0.520 333 H N 1.445 120.503 119.070 -0.019 0.000 2.539 333 H HA 0.093 4.656 4.556 0.012 0.000 0.267 333 H C 0.490 175.822 175.328 0.007 0.000 0.982 333 H CA 0.598 56.642 56.048 -0.006 0.000 1.146 333 H CB -0.410 29.347 29.762 -0.007 0.000 1.382 333 H HN 0.712 nan 8.280 nan 0.000 0.577 334 N N 0.979 119.667 118.700 -0.020 0.000 2.850 334 N HA -0.157 4.590 4.740 0.012 0.000 0.249 334 N C -1.230 174.260 175.510 -0.034 0.000 1.060 334 N CA 0.591 53.611 53.050 -0.050 0.000 0.825 334 N CB -0.713 37.713 38.487 -0.102 0.000 1.132 334 N HN 0.340 nan 8.380 nan 0.000 0.564 335 D N 0.863 121.282 120.400 0.031 0.000 2.255 335 D HA 0.261 4.909 4.640 0.012 0.000 0.249 335 D C 0.639 177.071 176.300 0.220 0.000 1.078 335 D CA 0.260 54.322 54.000 0.104 0.000 0.896 335 D CB 1.164 42.074 40.800 0.184 0.000 1.194 335 D HN 0.193 nan 8.370 nan 0.000 0.429 336 T N -1.027 113.611 114.554 0.139 0.000 2.952 336 T HA 0.435 4.792 4.350 0.012 0.000 0.286 336 T C -2.006 172.645 174.700 -0.081 0.000 1.024 336 T CA -1.882 60.258 62.100 0.066 0.000 1.029 336 T CB 1.809 70.674 68.868 -0.005 0.000 1.094 336 T HN -0.062 nan 8.240 nan 0.000 0.515 337 P HA -0.020 nan 4.420 nan 0.000 0.218 337 P C 1.698 178.930 177.300 -0.112 0.000 1.148 337 P CA 0.567 63.475 63.100 -0.320 0.000 0.822 337 P CB 0.032 31.511 31.700 -0.368 0.000 0.784 338 L N -1.683 119.490 121.223 -0.084 0.000 2.046 338 L HA -0.146 4.201 4.340 0.012 0.000 0.208 338 L C 2.229 179.091 176.870 -0.014 0.000 1.077 338 L CA 1.744 56.560 54.840 -0.040 0.000 0.747 338 L CB -0.446 41.593 42.059 -0.033 0.000 0.896 338 L HN 0.011 nan 8.230 nan 0.000 0.432 339 M N -0.977 118.624 119.600 0.000 0.000 2.374 339 M HA -0.114 4.374 4.480 0.012 0.000 0.264 339 M C 1.644 177.967 176.300 0.040 0.000 1.067 339 M CA 1.049 56.362 55.300 0.021 0.000 1.103 339 M CB -0.100 32.517 32.600 0.028 0.000 1.402 339 M HN 0.249 nan 8.290 nan 0.000 0.444 340 V N -2.930 117.013 119.914 0.047 0.000 3.621 340 V HA 0.446 4.574 4.120 0.012 0.000 0.285 340 V C 0.921 177.035 176.094 0.035 0.000 1.346 340 V CA -0.545 61.792 62.300 0.061 0.000 1.104 340 V CB -1.413 30.472 31.823 0.103 0.000 0.913 340 V HN 0.188 nan 8.190 nan 0.000 0.432 341 A N 1.060 123.889 122.820 0.016 0.000 2.580 341 A HA 0.160 4.488 4.320 0.012 0.000 0.244 341 A C 1.521 179.113 177.584 0.012 0.000 1.045 341 A CA 0.602 52.643 52.037 0.007 0.000 0.761 341 A CB -0.229 18.770 19.000 -0.001 0.000 0.962 341 A HN 0.607 nan 8.150 nan 0.000 0.512 342 R N 1.111 121.618 120.500 0.012 0.000 2.148 342 R HA -0.019 4.329 4.340 0.012 0.000 0.223 342 R C 0.607 176.913 176.300 0.009 0.000 1.088 342 R CA 1.389 57.497 56.100 0.013 0.000 0.985 342 R CB -0.038 30.270 30.300 0.012 0.000 0.880 342 R HN 0.970 nan 8.270 nan 0.000 0.451 343 S N -2.366 113.338 115.700 0.006 0.000 2.656 343 S HA 0.354 4.832 4.470 0.012 0.000 0.273 343 S C -0.138 174.464 174.600 0.002 0.000 1.168 343 S CA -1.093 57.109 58.200 0.005 0.000 0.817 343 S CB 1.455 64.658 63.200 0.004 0.000 1.146 343 S HN -0.042 nan 8.310 nan 0.000 0.475 344 R N 0.334 120.835 120.500 0.002 0.000 2.148 344 R HA 0.209 4.557 4.340 0.012 0.000 0.227 344 R C 2.224 178.524 176.300 -0.001 0.000 1.103 344 R CA 1.333 57.433 56.100 0.000 0.000 0.983 344 R CB -0.772 29.528 30.300 0.001 0.000 0.874 344 R HN 0.693 nan 8.270 nan 0.000 0.451 345 R N -0.013 120.487 120.500 -0.000 0.000 2.092 345 R HA -0.028 4.320 4.340 0.012 0.000 0.231 345 R C 1.710 178.009 176.300 -0.003 0.000 1.119 345 R CA 1.152 57.251 56.100 -0.001 0.000 0.970 345 R CB -0.419 29.881 30.300 0.000 0.000 0.864 345 R HN 0.057 nan 8.270 nan 0.000 0.440 346 V N 0.864 120.776 119.914 -0.002 0.000 2.307 346 V HA -0.230 3.898 4.120 0.012 0.000 0.245 346 V C 2.256 178.345 176.094 -0.008 0.000 1.045 346 V CA 1.738 64.035 62.300 -0.005 0.000 1.024 346 V CB -0.419 31.402 31.823 -0.004 0.000 0.651 346 V HN 0.290 nan 8.190 nan 0.000 0.449 347 I N 0.279 120.845 120.570 -0.007 0.000 2.208 347 I HA -0.258 3.919 4.170 0.012 0.000 0.245 347 I C 2.309 178.420 176.117 -0.009 0.000 1.097 347 I CA 1.860 63.155 61.300 -0.009 0.000 1.363 347 I CB -1.112 36.884 38.000 -0.006 0.000 1.051 347 I HN 0.334 nan 8.210 nan 0.000 0.413 348 D N 1.190 121.587 120.400 -0.006 0.000 2.123 348 D HA -0.142 4.506 4.640 0.012 0.000 0.196 348 D C 2.268 178.564 176.300 -0.007 0.000 0.992 348 D CA 1.243 55.240 54.000 -0.006 0.000 0.833 348 D CB -0.185 40.612 40.800 -0.004 0.000 0.954 348 D HN 0.355 nan 8.370 nan 0.000 0.455 349 I N 0.273 120.838 120.570 -0.008 0.000 2.202 349 I HA -0.210 3.968 4.170 0.012 0.000 0.242 349 I C 2.392 178.502 176.117 -0.013 0.000 1.091 349 I CA 0.581 61.876 61.300 -0.009 0.000 1.368 349 I CB -0.129 37.866 38.000 -0.008 0.000 1.058 349 I HN -0.022 nan 8.210 nan 0.000 0.410 350 L N 0.169 121.382 121.223 -0.016 0.000 2.079 350 L HA -0.192 4.155 4.340 0.012 0.000 0.210 350 L C 2.441 179.300 176.870 -0.018 0.000 1.081 350 L CA 1.438 56.265 54.840 -0.022 0.000 0.752 350 L CB -0.492 41.550 42.059 -0.028 0.000 0.896 350 L HN 0.202 nan 8.230 nan 0.000 0.433 351 R N -0.276 120.215 120.500 -0.014 0.000 2.297 351 R HA 0.177 4.525 4.340 0.012 0.000 0.197 351 R C 0.774 177.068 176.300 -0.010 0.000 0.943 351 R CA 0.439 56.532 56.100 -0.012 0.000 1.038 351 R CB 0.300 30.594 30.300 -0.010 0.000 0.957 351 R HN 0.423 nan 8.270 nan 0.000 0.484 352 G N 0.000 108.794 108.800 -0.010 0.000 5.446 352 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 352 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 352 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 352 G HN 0.000 nan 8.290 nan 0.000 0.925