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 1k1b_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 0.000 176.602 176.600 0.003 0.000 1.382 125 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 125 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 126 D N -0.550 119.850 120.400 0.001 0.000 2.225 126 D HA 0.420 5.066 4.640 0.011 0.000 0.248 126 D C 0.872 177.171 176.300 -0.002 0.000 1.096 126 D CA 1.057 55.057 54.000 0.001 0.000 0.863 126 D CB 1.036 41.836 40.800 0.000 0.000 1.156 126 D HN 0.830 nan 8.370 nan 0.000 0.450 127 G N 3.810 112.605 108.800 -0.008 0.000 2.213 127 G HA2 -0.222 3.744 3.960 0.011 0.000 0.236 127 G HA3 -0.222 3.744 3.960 0.011 0.000 0.236 127 G C -0.042 174.854 174.900 -0.005 0.000 0.991 127 G CA 0.336 45.430 45.100 -0.010 0.000 0.629 127 G HN 0.825 nan 8.290 nan 0.000 0.517 128 D N 0.804 121.207 120.400 0.005 0.000 2.381 128 D HA 0.561 5.207 4.640 0.011 0.000 0.235 128 D C 0.191 176.518 176.300 0.045 0.000 1.068 128 D CA 0.113 54.126 54.000 0.023 0.000 0.832 128 D CB 1.158 41.975 40.800 0.030 0.000 1.101 128 D HN 0.481 nan 8.370 nan 0.000 0.515 129 T N 1.450 116.036 114.554 0.054 0.000 3.226 129 T HA 0.385 4.741 4.350 0.011 0.000 0.378 129 T C -2.140 172.658 174.700 0.163 0.000 1.380 129 T CA -1.550 60.618 62.100 0.115 0.000 1.396 129 T CB 1.384 70.220 68.868 -0.054 0.000 1.044 129 T HN 0.094 nan 8.240 nan 0.000 0.586 130 P HA -0.014 nan 4.420 nan 0.000 0.217 130 P C 1.510 178.854 177.300 0.073 0.000 1.151 130 P CA 0.095 63.268 63.100 0.122 0.000 0.828 130 P CB 0.195 31.984 31.700 0.149 0.000 0.788 131 L N -0.668 120.593 121.223 0.062 0.000 2.072 131 L HA -0.086 4.261 4.340 0.011 0.000 0.205 131 L C 2.467 179.287 176.870 -0.083 0.000 1.079 131 L CA 1.885 56.639 54.840 -0.144 0.000 0.752 131 L CB -1.603 40.191 42.059 -0.443 0.000 0.906 131 L HN 0.024 nan 8.230 nan 0.000 0.436 132 H N -0.653 118.396 119.070 -0.036 0.000 2.352 132 H HA -0.135 4.427 4.556 0.009 0.000 0.299 132 H C 2.191 177.512 175.328 -0.012 0.000 1.097 132 H CA 1.721 57.760 56.048 -0.015 0.000 1.311 132 H CB 0.116 29.890 29.762 0.021 0.000 1.377 132 H HN 0.271 nan 8.280 nan 0.000 0.504 133 I N 0.977 121.627 120.570 0.134 0.000 2.252 133 I HA -0.173 4.003 4.170 0.011 0.000 0.245 133 I C 2.819 178.954 176.117 0.030 0.000 1.102 133 I CA 0.922 62.264 61.300 0.071 0.000 1.385 133 I CB -1.282 36.755 38.000 0.061 0.000 1.064 133 I HN 0.140 nan 8.210 nan 0.000 0.414 134 A N 0.508 123.332 122.820 0.007 0.000 1.933 134 A HA -0.138 4.188 4.320 0.011 0.000 0.218 134 A C 2.547 180.115 177.584 -0.028 0.000 1.175 134 A CA 1.719 53.745 52.037 -0.018 0.000 0.628 134 A CB -0.861 18.113 19.000 -0.045 0.000 0.814 134 A HN 0.248 nan 8.150 nan 0.000 0.444 135 V N -0.478 119.411 119.914 -0.042 0.000 2.270 135 V HA -0.217 3.910 4.120 0.011 0.000 0.245 135 V C 2.535 178.617 176.094 -0.020 0.000 1.043 135 V CA 1.981 64.252 62.300 -0.048 0.000 1.014 135 V CB -0.820 30.955 31.823 -0.080 0.000 0.645 135 V HN 0.358 nan 8.190 nan 0.000 0.447 136 V N -0.339 119.576 119.914 0.002 0.000 2.594 136 V HA -0.280 3.846 4.120 0.011 0.000 0.253 136 V C 2.254 178.353 176.094 0.008 0.000 1.069 136 V CA 1.740 64.048 62.300 0.012 0.000 1.082 136 V CB -0.760 31.082 31.823 0.033 0.000 0.680 136 V HN 0.621 nan 8.190 nan 0.000 0.469 137 Q N -0.125 119.679 119.800 0.006 0.000 2.444 137 Q HA 0.184 4.530 4.340 0.011 0.000 0.206 137 Q C 1.564 177.564 176.000 -0.001 0.000 0.948 137 Q CA 0.516 56.322 55.803 0.005 0.000 0.946 137 Q CB 0.160 28.902 28.738 0.007 0.000 1.027 137 Q HN 0.728 nan 8.270 nan 0.000 0.513 138 G N 2.654 111.450 108.800 -0.007 0.000 2.305 138 G HA2 -0.265 3.701 3.960 0.011 0.000 0.287 138 G HA3 -0.265 3.701 3.960 0.011 0.000 0.287 138 G C -0.206 174.688 174.900 -0.011 0.000 1.036 138 G CA 0.293 45.387 45.100 -0.011 0.000 0.887 138 G HN 0.302 nan 8.290 nan 0.000 0.505 139 N N -0.050 118.643 118.700 -0.013 0.000 2.955 139 N HA 0.348 5.094 4.740 0.011 0.000 0.242 139 N C 1.460 176.963 175.510 -0.012 0.000 1.123 139 N CA -0.393 52.651 53.050 -0.011 0.000 0.949 139 N CB 0.715 39.197 38.487 -0.008 0.000 1.214 139 N HN 0.269 nan 8.380 nan 0.000 0.504 140 L N 5.041 126.259 121.223 -0.009 0.000 2.012 140 L HA 0.046 4.393 4.340 0.011 0.000 0.210 140 L C -0.916 175.968 176.870 0.023 0.000 1.073 140 L CA 1.666 56.508 54.840 0.003 0.000 0.748 140 L CB -0.619 41.442 42.059 0.004 0.000 0.891 140 L HN 0.339 nan 8.230 nan 0.000 0.431 141 P HA -0.218 nan 4.420 nan 0.000 0.216 141 P C 1.385 178.701 177.300 0.026 0.000 1.153 141 P CA 2.088 65.186 63.100 -0.003 0.000 0.858 141 P CB -0.171 31.514 31.700 -0.025 0.000 0.789 142 A N -0.944 121.881 122.820 0.009 0.000 1.929 142 A HA -0.111 4.215 4.320 0.011 0.000 0.216 142 A C 2.316 179.892 177.584 -0.015 0.000 1.176 142 A CA 1.447 53.485 52.037 0.002 0.000 0.628 142 A CB -1.573 17.424 19.000 -0.006 0.000 0.816 142 A HN 0.024 nan 8.150 nan 0.000 0.444 143 V N -0.652 119.248 119.914 -0.024 0.000 2.343 143 V HA -0.291 3.835 4.120 0.011 0.000 0.247 143 V C 2.388 178.442 176.094 -0.066 0.000 1.051 143 V CA 2.465 64.719 62.300 -0.077 0.000 1.036 143 V CB -1.001 30.776 31.823 -0.077 0.000 0.654 143 V HN 0.805 nan 8.190 nan 0.000 0.451 144 H N 0.280 119.300 119.070 -0.083 0.000 2.290 144 H HA -0.216 4.348 4.556 0.013 0.000 0.298 144 H C 2.553 177.845 175.328 -0.060 0.000 1.087 144 H CA 2.457 58.465 56.048 -0.067 0.000 1.291 144 H CB -0.037 29.698 29.762 -0.046 0.000 1.369 144 H HN 0.227 nan 8.280 nan 0.000 0.492 145 R N 0.101 120.675 120.500 0.123 0.000 2.091 145 R HA -0.139 4.207 4.340 0.011 0.000 0.238 145 R C 2.215 178.522 176.300 0.012 0.000 1.136 145 R CA 1.815 57.957 56.100 0.070 0.000 0.959 145 R CB -0.311 30.018 30.300 0.049 0.000 0.856 145 R HN 0.380 nan 8.270 nan 0.000 0.437 146 L N 0.035 121.228 121.223 -0.051 0.000 2.056 146 L HA -0.132 4.214 4.340 0.011 0.000 0.207 146 L C 2.467 179.206 176.870 -0.218 0.000 1.078 146 L CA 0.714 55.478 54.840 -0.128 0.000 0.749 146 L CB -0.252 41.653 42.059 -0.257 0.000 0.901 146 L HN 0.079 nan 8.230 nan 0.000 0.433 147 V N 0.363 120.129 119.914 -0.247 0.000 2.287 147 V HA -0.319 3.808 4.120 0.011 0.000 0.248 147 V C 2.238 178.284 176.094 -0.080 0.000 1.053 147 V CA 1.957 64.124 62.300 -0.221 0.000 1.027 147 V CB -0.645 31.027 31.823 -0.250 0.000 0.646 147 V HN 0.520 nan 8.190 nan 0.000 0.447 148 N N -0.127 118.534 118.700 -0.066 0.000 2.166 148 N HA -0.106 4.640 4.740 0.011 0.000 0.186 148 N C 1.759 177.305 175.510 0.059 0.000 1.019 148 N CA 1.276 54.323 53.050 -0.005 0.000 0.856 148 N CB -0.388 38.108 38.487 0.015 0.000 0.993 148 N HN 0.387 nan 8.380 nan 0.000 0.426 149 L N -0.445 120.840 121.223 0.102 0.000 2.093 149 L HA -0.076 4.271 4.340 0.011 0.000 0.208 149 L C 1.883 178.903 176.870 0.250 0.000 1.085 149 L CA 0.797 55.735 54.840 0.163 0.000 0.755 149 L CB -0.208 41.967 42.059 0.192 0.000 0.904 149 L HN -0.004 nan 8.230 nan 0.000 0.435 150 F N 0.064 119.999 119.950 -0.025 0.000 2.113 150 F HA -0.200 4.331 4.527 0.006 0.000 0.297 150 F C 2.674 178.456 175.800 -0.029 0.000 1.103 150 F CA 1.120 59.104 58.000 -0.027 0.000 1.248 150 F CB -0.786 38.192 39.000 -0.038 0.000 0.999 150 F HN 0.103 nan 8.300 nan 0.000 0.475 151 Q N -0.426 119.473 119.800 0.165 0.000 2.050 151 Q HA -0.249 4.097 4.340 0.011 0.000 0.202 151 Q C 2.262 178.286 176.000 0.040 0.000 0.980 151 Q CA 1.493 57.337 55.803 0.069 0.000 0.840 151 Q CB -0.470 28.285 28.738 0.029 0.000 0.898 151 Q HN 0.462 nan 8.270 nan 0.000 0.424 152 Q N -0.333 119.492 119.800 0.042 0.000 2.226 152 Q HA -0.122 4.225 4.340 0.011 0.000 0.204 152 Q C 1.687 177.693 176.000 0.011 0.000 0.975 152 Q CA 1.321 57.139 55.803 0.024 0.000 0.866 152 Q CB -0.051 28.703 28.738 0.028 0.000 0.915 152 Q HN 0.437 nan 8.270 nan 0.000 0.440 153 G N -1.349 107.455 108.800 0.006 0.000 2.985 153 G HA2 0.162 4.128 3.960 0.011 0.000 0.209 153 G HA3 0.162 4.128 3.960 0.011 0.000 0.209 153 G C 0.861 175.736 174.900 -0.042 0.000 1.165 153 G CA 0.365 45.446 45.100 -0.030 0.000 0.776 153 G HN 0.500 nan 8.290 nan 0.000 0.541 154 G N 0.054 108.843 108.800 -0.019 0.000 2.155 154 G HA2 -0.305 3.661 3.960 0.011 0.000 0.257 154 G HA3 -0.305 3.661 3.960 0.011 0.000 0.257 154 G C 0.584 175.464 174.900 -0.032 0.000 0.983 154 G CA 0.279 45.367 45.100 -0.019 0.000 0.676 154 G HN 0.689 nan 8.290 nan 0.000 0.528 155 R N 0.045 120.510 120.500 -0.058 0.000 2.615 155 R HA 0.473 4.819 4.340 0.011 0.000 0.270 155 R C 0.164 176.467 176.300 0.006 0.000 1.081 155 R CA -0.674 55.365 56.100 -0.102 0.000 1.154 155 R CB 0.680 30.768 30.300 -0.353 0.000 1.063 155 R HN 0.125 nan 8.270 nan 0.000 0.519 156 E N 1.851 122.056 120.200 0.008 0.000 2.338 156 E HA -0.011 4.345 4.350 0.011 0.000 0.272 156 E C 0.852 177.535 176.600 0.138 0.000 1.029 156 E CA 0.109 56.536 56.400 0.044 0.000 0.872 156 E CB 1.092 30.797 29.700 0.009 0.000 1.015 156 E HN 0.507 nan 8.360 nan 0.000 0.417 157 L N 1.885 123.154 121.223 0.077 0.000 2.179 157 L HA -0.056 4.291 4.340 0.011 0.000 0.208 157 L C 0.685 177.510 176.870 -0.076 0.000 1.096 157 L CA 0.631 55.487 54.840 0.027 0.000 0.779 157 L CB 0.154 42.176 42.059 -0.063 0.000 0.922 157 L HN 0.267 nan 8.230 nan 0.000 0.443 158 D N 1.798 122.130 120.400 -0.114 0.000 3.085 158 D HA 0.122 4.769 4.640 0.011 0.000 0.243 158 D C 0.277 176.404 176.300 -0.289 0.000 1.232 158 D CA 0.190 54.044 54.000 -0.243 0.000 0.913 158 D CB 0.055 40.708 40.800 -0.244 0.000 1.108 158 D HN 0.112 nan 8.370 nan 0.000 0.468 159 I N -1.255 119.239 120.570 -0.126 0.000 2.428 159 I HA 0.321 4.497 4.170 0.011 0.000 0.296 159 I C -0.808 175.342 176.117 0.056 0.000 0.985 159 I CA -0.518 60.767 61.300 -0.026 0.000 1.260 159 I CB 0.580 38.659 38.000 0.131 0.000 1.389 159 I HN -0.178 nan 8.210 nan 0.000 0.484 160 Y N 5.398 125.805 120.300 0.178 0.000 2.310 160 Y HA 0.295 4.850 4.550 0.008 0.000 0.326 160 Y C 0.815 176.731 175.900 0.026 0.000 1.151 160 Y CA -0.217 57.979 58.100 0.160 0.000 1.195 160 Y CB 0.823 39.343 38.460 0.100 0.000 1.210 160 Y HN 0.733 nan 8.280 nan 0.000 0.483 161 N N 0.346 119.100 118.700 0.091 0.000 2.431 161 N HA 0.089 4.836 4.740 0.011 0.000 0.289 161 N C 0.076 175.594 175.510 0.012 0.000 1.277 161 N CA -0.452 52.520 53.050 -0.130 0.000 0.972 161 N CB 0.114 38.403 38.487 -0.330 0.000 1.143 161 N HN 0.492 nan 8.380 nan 0.000 0.578 162 N N -1.212 117.475 118.700 -0.022 0.000 2.453 162 N HA 0.093 4.839 4.740 0.011 0.000 0.183 162 N C 0.821 176.326 175.510 -0.009 0.000 1.041 162 N CA 0.459 53.503 53.050 -0.010 0.000 0.900 162 N CB -0.176 38.301 38.487 -0.016 0.000 0.961 162 N HN 0.439 nan 8.380 nan 0.000 0.443 163 L N -0.251 120.978 121.223 0.010 0.000 2.612 163 L HA 0.217 4.563 4.340 0.011 0.000 0.230 163 L C 0.473 177.351 176.870 0.012 0.000 1.140 163 L CA -0.042 54.804 54.840 0.010 0.000 0.896 163 L CB -0.093 41.988 42.059 0.037 0.000 1.065 163 L HN 0.166 nan 8.230 nan 0.000 0.447 164 R N 1.442 121.964 120.500 0.037 0.000 3.422 164 R HA -0.182 4.164 4.340 0.011 0.000 0.267 164 R C -0.453 176.067 176.300 0.367 0.000 1.074 164 R CA 0.372 56.484 56.100 0.020 0.000 0.718 164 R CB -1.187 28.949 30.300 -0.273 0.000 1.157 164 R HN 0.490 nan 8.270 nan 0.000 0.440 165 Q N 0.087 120.167 119.800 0.466 0.000 2.282 165 Q HA 0.335 4.681 4.340 0.011 0.000 0.260 165 Q C 0.329 176.674 176.000 0.575 0.000 0.964 165 Q CA -0.324 55.818 55.803 0.564 0.000 0.880 165 Q CB 2.030 30.978 28.738 0.351 0.000 1.286 165 Q HN 0.321 nan 8.270 nan 0.000 0.445 166 T N -1.681 113.059 114.554 0.309 0.000 2.902 166 T HA 0.278 4.634 4.350 0.011 0.000 0.280 166 T C -2.025 172.524 174.700 -0.252 0.000 0.992 166 T CA -1.984 60.022 62.100 -0.157 0.000 1.015 166 T CB 0.967 69.512 68.868 -0.539 0.000 1.044 166 T HN 0.210 nan 8.240 nan 0.000 0.520 167 P HA -0.079 nan 4.420 nan 0.000 0.216 167 P C 1.637 178.781 177.300 -0.259 0.000 1.150 167 P CA 0.394 63.203 63.100 -0.485 0.000 0.843 167 P CB -0.043 31.345 31.700 -0.519 0.000 0.787 168 L N -1.238 119.822 121.223 -0.272 0.000 2.056 168 L HA -0.172 4.174 4.340 0.011 0.000 0.207 168 L C 2.238 179.048 176.870 -0.100 0.000 1.078 168 L CA 2.040 56.761 54.840 -0.198 0.000 0.749 168 L CB -1.418 40.506 42.059 -0.226 0.000 0.901 168 L HN 0.039 nan 8.230 nan 0.000 0.433 169 H N -0.137 118.899 119.070 -0.056 0.000 2.319 169 H HA -0.154 4.409 4.556 0.011 0.000 0.297 169 H C 2.359 177.662 175.328 -0.042 0.000 1.097 169 H CA 2.193 58.229 56.048 -0.018 0.000 1.285 169 H CB -0.588 29.197 29.762 0.039 0.000 1.368 169 H HN 0.353 nan 8.280 nan 0.000 0.495 170 L N -0.047 121.230 121.223 0.091 0.000 2.141 170 L HA -0.094 4.252 4.340 0.011 0.000 0.209 170 L C 2.739 179.590 176.870 -0.031 0.000 1.094 170 L CA 0.746 55.604 54.840 0.029 0.000 0.763 170 L CB -0.401 41.685 42.059 0.045 0.000 0.908 170 L HN 0.220 nan 8.230 nan 0.000 0.437 171 A N -0.467 122.324 122.820 -0.050 0.000 1.933 171 A HA -0.126 4.200 4.320 0.011 0.000 0.218 171 A C 2.293 179.839 177.584 -0.063 0.000 1.175 171 A CA 1.594 53.595 52.037 -0.061 0.000 0.628 171 A CB -0.594 18.362 19.000 -0.073 0.000 0.814 171 A HN 0.200 nan 8.150 nan 0.000 0.444 172 V N -0.052 119.825 119.914 -0.061 0.000 2.323 172 V HA -0.206 3.920 4.120 0.011 0.000 0.244 172 V C 2.372 178.337 176.094 -0.215 0.000 1.041 172 V CA 1.809 64.058 62.300 -0.086 0.000 1.025 172 V CB -0.638 31.165 31.823 -0.035 0.000 0.656 172 V HN 0.558 nan 8.190 nan 0.000 0.451 173 I N 0.443 120.843 120.570 -0.282 0.000 2.335 173 I HA -0.231 3.945 4.170 0.011 0.000 0.251 173 I C 2.228 178.176 176.117 -0.282 0.000 1.129 173 I CA 1.773 62.755 61.300 -0.529 0.000 1.402 173 I CB -0.429 37.413 38.000 -0.263 0.000 1.069 173 I HN 0.319 nan 8.210 nan 0.000 0.424 174 T N -0.578 113.897 114.554 -0.131 0.000 3.113 174 T HA -0.025 4.331 4.350 0.011 0.000 0.256 174 T C 0.756 175.430 174.700 -0.043 0.000 1.131 174 T CA 1.026 63.091 62.100 -0.058 0.000 1.074 174 T CB -0.420 68.427 68.868 -0.034 0.000 0.944 174 T HN 0.624 nan 8.240 nan 0.000 0.516 175 T N 0.863 115.378 114.554 -0.064 0.000 3.655 175 T HA -0.188 4.169 4.350 0.011 0.000 0.396 175 T C -0.196 174.490 174.700 -0.023 0.000 0.764 175 T CA 0.136 62.217 62.100 -0.032 0.000 2.058 175 T CB -2.709 66.158 68.868 -0.002 0.000 1.737 175 T HN 0.464 nan 8.240 nan 0.000 0.746 176 L N 1.648 122.853 121.223 -0.031 0.000 2.445 176 L HA 0.349 4.695 4.340 0.011 0.000 0.252 176 L C -1.062 175.792 176.870 -0.026 0.000 1.105 176 L CA -2.484 52.340 54.840 -0.026 0.000 0.943 176 L CB 1.460 43.501 42.059 -0.030 0.000 1.277 176 L HN 0.139 nan 8.230 nan 0.000 0.465 177 P HA -0.134 nan 4.420 nan 0.000 0.218 177 P C 1.317 178.606 177.300 -0.020 0.000 1.148 177 P CA 1.131 64.219 63.100 -0.019 0.000 0.822 177 P CB 0.465 32.158 31.700 -0.013 0.000 0.784 178 S N -0.342 115.348 115.700 -0.017 0.000 2.383 178 S HA -0.057 4.419 4.470 0.011 0.000 0.227 178 S C 2.076 176.665 174.600 -0.018 0.000 1.026 178 S CA 0.979 59.171 58.200 -0.013 0.000 0.981 178 S CB -0.942 62.253 63.200 -0.008 0.000 0.818 178 S HN 0.005 nan 8.310 nan 0.000 0.472 179 V N 1.249 121.147 119.914 -0.027 0.000 2.453 179 V HA -0.073 4.053 4.120 0.011 0.000 0.247 179 V C 2.265 178.326 176.094 -0.055 0.000 1.048 179 V CA 0.994 63.270 62.300 -0.041 0.000 1.049 179 V CB -0.655 31.138 31.823 -0.049 0.000 0.672 179 V HN 0.310 nan 8.190 nan 0.000 0.457 180 V N 0.207 120.092 119.914 -0.048 0.000 2.287 180 V HA -0.306 3.820 4.120 0.011 0.000 0.248 180 V C 2.646 178.711 176.094 -0.049 0.000 1.053 180 V CA 2.249 64.518 62.300 -0.051 0.000 1.027 180 V CB -0.760 31.040 31.823 -0.038 0.000 0.646 180 V HN 0.484 nan 8.190 nan 0.000 0.447 181 R N -0.646 119.832 120.500 -0.037 0.000 2.083 181 R HA -0.144 4.203 4.340 0.011 0.000 0.237 181 R C 2.335 178.611 176.300 -0.040 0.000 1.137 181 R CA 1.510 57.590 56.100 -0.032 0.000 0.951 181 R CB -0.571 29.717 30.300 -0.020 0.000 0.851 181 R HN 0.369 nan 8.270 nan 0.000 0.434 182 L N 1.293 122.490 121.223 -0.042 0.000 2.017 182 L HA -0.176 4.170 4.340 0.011 0.000 0.208 182 L C 2.051 178.864 176.870 -0.094 0.000 1.073 182 L CA 1.800 56.605 54.840 -0.059 0.000 0.745 182 L CB -0.620 41.411 42.059 -0.045 0.000 0.894 182 L HN 0.276 nan 8.230 nan 0.000 0.432 183 L N -1.126 120.037 121.223 -0.100 0.000 2.056 183 L HA -0.195 4.151 4.340 0.011 0.000 0.207 183 L C 2.587 179.395 176.870 -0.103 0.000 1.078 183 L CA 0.795 55.562 54.840 -0.122 0.000 0.749 183 L CB -0.560 41.416 42.059 -0.139 0.000 0.901 183 L HN 0.083 nan 8.230 nan 0.000 0.433 184 V N -0.011 119.854 119.914 -0.082 0.000 2.343 184 V HA -0.281 3.845 4.120 0.011 0.000 0.247 184 V C 2.763 178.822 176.094 -0.058 0.000 1.051 184 V CA 2.362 64.621 62.300 -0.067 0.000 1.036 184 V CB -1.047 30.745 31.823 -0.052 0.000 0.654 184 V HN 0.681 nan 8.190 nan 0.000 0.451 185 T N -0.861 113.660 114.554 -0.055 0.000 2.833 185 T HA -0.108 4.249 4.350 0.011 0.000 0.269 185 T C 1.766 176.431 174.700 -0.058 0.000 1.054 185 T CA 1.375 63.446 62.100 -0.048 0.000 1.135 185 T CB -0.430 68.414 68.868 -0.041 0.000 0.869 185 T HN 0.468 nan 8.240 nan 0.000 0.466 186 A N 0.806 123.578 122.820 -0.079 0.000 2.206 186 A HA 0.550 4.877 4.320 0.011 0.000 0.211 186 A C 2.066 179.609 177.584 -0.070 0.000 1.158 186 A CA 0.842 52.826 52.037 -0.088 0.000 0.761 186 A CB -0.937 17.988 19.000 -0.124 0.000 0.801 186 A HN 1.388 nan 8.150 nan 0.000 0.473 187 G N -2.571 106.191 108.800 -0.065 0.000 2.205 187 G HA2 0.192 4.158 3.960 0.011 0.000 0.180 187 G HA3 0.192 4.158 3.960 0.011 0.000 0.180 187 G C 0.357 175.218 174.900 -0.065 0.000 1.004 187 G CA 0.000 45.068 45.100 -0.054 0.000 0.670 187 G HN 1.461 nan 8.290 nan 0.000 0.496 188 A N 0.585 123.353 122.820 -0.087 0.000 2.520 188 A HA 0.632 4.958 4.320 0.011 0.000 0.245 188 A C 0.905 178.433 177.584 -0.094 0.000 1.072 188 A CA 1.173 53.144 52.037 -0.111 0.000 0.761 188 A CB 0.531 19.444 19.000 -0.145 0.000 1.004 188 A HN 1.626 nan 8.150 nan 0.000 0.499 189 S N 3.093 118.735 115.700 -0.096 0.000 2.499 189 S HA 0.415 4.891 4.470 0.011 0.000 0.275 189 S C -1.625 172.939 174.600 -0.060 0.000 1.257 189 S CA -1.309 56.853 58.200 -0.063 0.000 1.050 189 S CB 0.497 63.672 63.200 -0.042 0.000 0.937 189 S HN 0.488 nan 8.310 nan 0.000 0.490 190 P HA 0.066 nan 4.420 nan 0.000 0.237 190 P C 0.706 178.029 177.300 0.038 0.000 1.178 190 P CA 0.619 63.716 63.100 -0.005 0.000 0.766 190 P CB 0.142 31.838 31.700 -0.006 0.000 0.876 191 M N -1.564 118.058 119.600 0.038 0.000 2.371 191 M HA 0.239 4.725 4.480 0.011 0.000 0.246 191 M C 0.745 177.108 176.300 0.105 0.000 1.103 191 M CA -0.686 54.658 55.300 0.073 0.000 1.010 191 M CB -0.786 31.848 32.600 0.057 0.000 1.457 191 M HN -0.208 nan 8.290 nan 0.000 0.486 192 A N 2.150 125.022 122.820 0.087 0.000 2.520 192 A HA 0.364 4.690 4.320 0.011 0.000 0.245 192 A C 0.139 177.916 177.584 0.321 0.000 1.072 192 A CA 0.021 52.141 52.037 0.138 0.000 0.761 192 A CB -0.075 18.899 19.000 -0.044 0.000 1.004 192 A HN 0.460 nan 8.150 nan 0.000 0.499 193 L N 2.724 124.143 121.223 0.327 0.000 2.325 193 L HA 0.334 4.680 4.340 0.011 0.000 0.279 193 L C 0.426 177.447 176.870 0.250 0.000 1.054 193 L CA -0.968 53.990 54.840 0.198 0.000 0.804 193 L CB 1.227 43.306 42.059 0.033 0.000 1.200 193 L HN 0.940 nan 8.230 nan 0.000 0.436 194 D N 1.663 121.998 120.400 -0.109 0.000 2.469 194 D HA 0.063 4.710 4.640 0.011 0.000 0.278 194 D C 1.001 177.177 176.300 -0.207 0.000 1.231 194 D CA -0.501 53.381 54.000 -0.197 0.000 1.075 194 D CB 0.512 41.014 40.800 -0.496 0.000 1.121 194 D HN 0.354 nan 8.370 nan 0.000 0.571 195 R N -1.457 118.898 120.500 -0.241 0.000 2.159 195 R HA -0.154 4.192 4.340 0.011 0.000 0.237 195 R C 0.959 177.042 176.300 -0.362 0.000 1.131 195 R CA 1.321 57.231 56.100 -0.317 0.000 0.982 195 R CB -0.301 29.737 30.300 -0.436 0.000 0.868 195 R HN 0.547 nan 8.270 nan 0.000 0.453 196 H N -2.166 116.821 119.070 -0.138 0.000 2.542 196 H HA 0.271 4.834 4.556 0.011 0.000 0.283 196 H C 0.735 175.668 175.328 -0.658 0.000 1.059 196 H CA 0.318 56.266 56.048 -0.167 0.000 1.162 196 H CB 1.285 30.978 29.762 -0.114 0.000 1.539 196 H HN 0.420 nan 8.280 nan 0.000 0.543 197 G N 0.934 109.123 108.800 -1.019 0.000 2.153 197 G HA2 -0.290 3.677 3.960 0.011 0.000 0.252 197 G HA3 -0.290 3.677 3.960 0.011 0.000 0.252 197 G C 0.031 174.560 174.900 -0.618 0.000 0.994 197 G CA -0.313 43.986 45.100 -1.335 0.000 0.698 197 G HN 0.333 nan 8.290 nan 0.000 0.521 198 Q N 1.133 120.680 119.800 -0.422 0.000 2.288 198 Q HA 0.426 4.773 4.340 0.011 0.000 0.254 198 Q C 1.051 177.026 176.000 -0.041 0.000 0.932 198 Q CA 0.650 56.272 55.803 -0.301 0.000 0.902 198 Q CB 1.237 29.877 28.738 -0.164 0.000 1.203 198 Q HN 0.653 nan 8.270 nan 0.000 0.415 199 T N -2.032 112.676 114.554 0.258 0.000 2.824 199 T HA 0.434 4.790 4.350 0.011 0.000 0.277 199 T C 1.270 176.113 174.700 0.239 0.000 0.975 199 T CA -0.169 62.095 62.100 0.273 0.000 0.966 199 T CB 0.895 69.918 68.868 0.257 0.000 1.054 199 T HN 0.544 nan 8.240 nan 0.000 0.533 200 A N 0.421 123.368 122.820 0.213 0.000 1.933 200 A HA 0.175 4.501 4.320 0.011 0.000 0.218 200 A C 2.602 180.242 177.584 0.093 0.000 1.175 200 A CA 1.805 53.941 52.037 0.165 0.000 0.628 200 A CB -1.562 17.496 19.000 0.096 0.000 0.814 200 A HN 1.193 nan 8.150 nan 0.000 0.444 201 A N -1.149 121.698 122.820 0.045 0.000 1.898 201 A HA -0.172 4.155 4.320 0.011 0.000 0.216 201 A C 2.032 179.602 177.584 -0.024 0.000 1.181 201 A CA 1.468 53.490 52.037 -0.025 0.000 0.620 201 A CB -0.922 18.020 19.000 -0.097 0.000 0.819 201 A HN 0.660 nan 8.150 nan 0.000 0.442 202 H N -0.235 118.848 119.070 0.022 0.000 2.319 202 H HA -0.100 4.461 4.556 0.008 0.000 0.299 202 H C 2.087 177.437 175.328 0.036 0.000 1.092 202 H CA 1.888 57.945 56.048 0.015 0.000 1.302 202 H CB -0.302 29.459 29.762 -0.002 0.000 1.373 202 H HN 0.415 nan 8.280 nan 0.000 0.497 203 L N 0.046 121.381 121.223 0.186 0.000 2.093 203 L HA -0.114 4.232 4.340 0.011 0.000 0.208 203 L C 2.922 179.901 176.870 0.181 0.000 1.085 203 L CA 0.808 55.755 54.840 0.179 0.000 0.755 203 L CB -0.417 41.713 42.059 0.118 0.000 0.904 203 L HN 0.201 nan 8.230 nan 0.000 0.435 204 A N -0.930 121.951 122.820 0.101 0.000 1.933 204 A HA -0.231 4.096 4.320 0.011 0.000 0.218 204 A C 2.362 179.996 177.584 0.083 0.000 1.175 204 A CA 1.897 53.979 52.037 0.075 0.000 0.628 204 A CB -1.077 17.941 19.000 0.030 0.000 0.814 204 A HN 0.545 nan 8.150 nan 0.000 0.444 205 C N -1.189 118.149 119.300 0.063 0.000 2.466 205 C HA -0.013 4.453 4.460 0.011 0.000 0.278 205 C C 2.605 177.622 174.990 0.046 0.000 1.288 205 C CA 0.934 59.974 59.018 0.037 0.000 1.722 205 C CB -1.020 26.725 27.740 0.008 0.000 2.017 205 C HN 0.772 nan 8.230 nan 0.000 0.488 206 E N 0.173 120.418 120.200 0.074 0.000 2.085 206 E HA -0.220 4.136 4.350 0.011 0.000 0.194 206 E C 1.249 177.808 176.600 -0.067 0.000 0.994 206 E CA 1.109 57.513 56.400 0.007 0.000 0.801 206 E CB -0.165 29.554 29.700 0.033 0.000 0.743 206 E HN 0.735 nan 8.360 nan 0.000 0.453 207 H N 0.076 119.152 119.070 0.009 0.000 2.538 207 H HA 0.178 4.741 4.556 0.011 0.000 0.286 207 H C -0.103 175.227 175.328 0.003 0.000 1.035 207 H CA 0.062 56.115 56.048 0.007 0.000 1.169 207 H CB 0.089 29.858 29.762 0.013 0.000 1.417 207 H HN 0.128 nan 8.280 nan 0.000 0.567 208 R N 0.717 121.256 120.500 0.065 0.000 3.225 208 R HA -0.147 4.199 4.340 0.011 0.000 0.245 208 R C -0.226 176.102 176.300 0.045 0.000 0.928 208 R CA 0.501 56.622 56.100 0.036 0.000 0.632 208 R CB -1.818 28.491 30.300 0.015 0.000 1.038 208 R HN 0.055 nan 8.270 nan 0.000 0.461 209 S N -0.066 115.666 115.700 0.053 0.000 2.406 209 S HA 0.413 4.889 4.470 0.011 0.000 0.224 209 S C -1.607 173.003 174.600 0.018 0.000 1.426 209 S CA -1.826 56.397 58.200 0.038 0.000 1.179 209 S CB 1.089 64.318 63.200 0.047 0.000 1.042 209 S HN 0.007 nan 8.310 nan 0.000 0.479 210 P HA -0.072 nan 4.420 nan 0.000 0.218 210 P C 1.656 178.954 177.300 -0.003 0.000 1.149 210 P CA 1.140 64.239 63.100 -0.002 0.000 0.817 210 P CB -0.173 31.525 31.700 -0.004 0.000 0.785 211 T N -3.904 110.650 114.554 -0.000 0.000 2.857 211 T HA -0.127 4.229 4.350 0.011 0.000 0.266 211 T C 1.974 176.670 174.700 -0.006 0.000 1.048 211 T CA 1.122 63.221 62.100 -0.003 0.000 1.139 211 T CB -1.570 67.297 68.868 -0.002 0.000 0.874 211 T HN 0.047 nan 8.240 nan 0.000 0.455 212 C N 0.742 120.040 119.300 -0.004 0.000 2.457 212 C HA 0.242 4.709 4.460 0.011 0.000 0.278 212 C C 2.582 177.567 174.990 -0.008 0.000 1.309 212 C CA 0.166 59.179 59.018 -0.008 0.000 1.735 212 C CB -1.430 26.305 27.740 -0.008 0.000 1.992 212 C HN 0.564 nan 8.230 nan 0.000 0.493 213 L N 1.373 122.592 121.223 -0.006 0.000 2.046 213 L HA -0.070 4.276 4.340 0.011 0.000 0.208 213 L C 2.631 179.491 176.870 -0.017 0.000 1.077 213 L CA 1.797 56.630 54.840 -0.012 0.000 0.747 213 L CB -0.815 41.235 42.059 -0.016 0.000 0.896 213 L HN 0.250 nan 8.230 nan 0.000 0.432 214 R N -0.759 119.732 120.500 -0.014 0.000 2.075 214 R HA -0.118 4.228 4.340 0.011 0.000 0.232 214 R C 2.203 178.494 176.300 -0.015 0.000 1.126 214 R CA 1.303 57.395 56.100 -0.015 0.000 0.963 214 R CB -0.373 29.920 30.300 -0.012 0.000 0.858 214 R HN 0.498 nan 8.270 nan 0.000 0.435 215 A N 1.004 123.815 122.820 -0.014 0.000 1.902 215 A HA -0.151 4.175 4.320 0.011 0.000 0.217 215 A C 2.162 179.734 177.584 -0.019 0.000 1.181 215 A CA 1.227 53.254 52.037 -0.016 0.000 0.623 215 A CB -0.561 18.428 19.000 -0.018 0.000 0.818 215 A HN 0.329 nan 8.150 nan 0.000 0.443 216 L N -0.808 120.404 121.223 -0.019 0.000 1.994 216 L HA -0.196 4.150 4.340 0.011 0.000 0.208 216 L C 2.620 179.478 176.870 -0.020 0.000 1.071 216 L CA 1.392 56.219 54.840 -0.021 0.000 0.745 216 L CB -0.562 41.487 42.059 -0.017 0.000 0.892 216 L HN 0.375 nan 8.230 nan 0.000 0.431 217 L N -0.608 120.603 121.223 -0.020 0.000 2.083 217 L HA -0.224 4.122 4.340 0.011 0.000 0.209 217 L C 2.046 178.906 176.870 -0.017 0.000 1.083 217 L CA 1.005 55.833 54.840 -0.020 0.000 0.752 217 L CB -0.532 41.514 42.059 -0.022 0.000 0.899 217 L HN 0.284 nan 8.230 nan 0.000 0.433 218 D N -0.985 119.405 120.400 -0.016 0.000 2.194 218 D HA -0.076 4.571 4.640 0.011 0.000 0.204 218 D C 2.292 178.583 176.300 -0.015 0.000 0.964 218 D CA 0.916 54.907 54.000 -0.014 0.000 0.846 218 D CB 0.171 40.964 40.800 -0.012 0.000 0.962 218 D HN 0.125 nan 8.370 nan 0.000 0.490 219 S N 0.047 115.736 115.700 -0.018 0.000 2.478 219 S HA 0.213 4.690 4.470 0.011 0.000 0.222 219 S C 1.051 175.638 174.600 -0.022 0.000 1.008 219 S CA -0.095 58.093 58.200 -0.020 0.000 0.928 219 S CB 0.301 63.486 63.200 -0.025 0.000 0.781 219 S HN 0.280 nan 8.310 nan 0.000 0.518 220 A N 1.951 124.759 122.820 -0.021 0.000 2.488 220 A HA 0.640 4.966 4.320 0.011 0.000 0.249 220 A C 0.532 178.107 177.584 -0.016 0.000 1.083 220 A CA -0.302 51.723 52.037 -0.020 0.000 0.768 220 A CB -0.102 18.887 19.000 -0.018 0.000 1.017 220 A HN 0.444 nan 8.150 nan 0.000 0.496 221 A N 4.447 127.258 122.820 -0.016 0.000 2.462 221 A HA 0.548 4.875 4.320 0.011 0.000 0.243 221 A C -2.203 175.376 177.584 -0.009 0.000 1.076 221 A CA -1.177 50.853 52.037 -0.012 0.000 0.773 221 A CB -0.579 18.413 19.000 -0.012 0.000 1.010 221 A HN 0.660 nan 8.150 nan 0.000 0.493 222 P HA 0.222 nan 4.420 nan 0.000 0.264 222 P C 0.990 178.288 177.300 -0.004 0.000 1.183 222 P CA 1.888 64.985 63.100 -0.005 0.000 0.763 222 P CB 0.493 32.190 31.700 -0.004 0.000 0.807 223 G N 1.935 110.734 108.800 -0.002 0.000 2.159 223 G HA2 -0.277 3.690 3.960 0.011 0.000 0.256 223 G HA3 -0.277 3.690 3.960 0.011 0.000 0.256 223 G C 0.736 175.637 174.900 0.002 0.000 0.977 223 G CA 0.654 45.755 45.100 0.001 0.000 0.652 223 G HN 0.674 nan 8.290 nan 0.000 0.531 224 T N -2.783 111.770 114.554 -0.001 0.000 2.969 224 T HA 0.561 4.917 4.350 0.011 0.000 0.250 224 T C 0.845 175.547 174.700 0.003 0.000 1.021 224 T CA 0.596 62.697 62.100 0.001 0.000 1.003 224 T CB 0.593 69.458 68.868 -0.005 0.000 1.040 224 T HN 0.785 nan 8.240 nan 0.000 0.492 225 L N 2.262 123.484 121.223 -0.001 0.000 2.319 225 L HA 0.582 4.929 4.340 0.011 0.000 0.281 225 L C -1.624 175.243 176.870 -0.005 0.000 1.005 225 L CA -0.726 54.112 54.840 -0.003 0.000 0.828 225 L CB 1.488 43.541 42.059 -0.011 0.000 1.227 225 L HN 0.011 nan 8.230 nan 0.000 0.415 226 D N 4.670 125.070 120.400 0.001 0.000 2.349 226 D HA 0.227 4.873 4.640 0.011 0.000 0.232 226 D C 0.739 177.027 176.300 -0.019 0.000 1.071 226 D CA -0.244 53.755 54.000 -0.001 0.000 0.832 226 D CB 1.710 42.520 40.800 0.016 0.000 1.086 226 D HN 0.543 nan 8.370 nan 0.000 0.504 227 L N 2.678 123.880 121.223 -0.036 0.000 2.610 227 L HA 0.028 4.374 4.340 0.011 0.000 0.232 227 L C 1.325 178.157 176.870 -0.064 0.000 1.149 227 L CA 0.491 55.288 54.840 -0.071 0.000 0.872 227 L CB 0.135 42.151 42.059 -0.073 0.000 0.992 227 L HN 0.293 nan 8.230 nan 0.000 0.447 228 E N 0.658 120.846 120.200 -0.020 0.000 2.465 228 E HA 0.164 4.521 4.350 0.011 0.000 0.191 228 E C 0.849 177.480 176.600 0.051 0.000 1.053 228 E CA -0.056 56.350 56.400 0.010 0.000 0.869 228 E CB 0.017 29.729 29.700 0.020 0.000 0.977 228 E HN 0.255 nan 8.360 nan 0.000 0.483 229 A N 2.236 125.088 122.820 0.052 0.000 2.540 229 A HA 0.093 4.420 4.320 0.011 0.000 0.239 229 A C 0.253 177.997 177.584 0.267 0.000 1.061 229 A CA 0.124 52.249 52.037 0.146 0.000 0.758 229 A CB 0.227 19.329 19.000 0.170 0.000 0.991 229 A HN -0.068 nan 8.150 nan 0.000 0.502 230 R N 2.576 123.207 120.500 0.218 0.000 2.295 230 R HA 0.236 4.583 4.340 0.011 0.000 0.324 230 R C -0.132 176.206 176.300 0.063 0.000 0.968 230 R CA -0.700 55.511 56.100 0.185 0.000 0.837 230 R CB 0.840 31.220 30.300 0.133 0.000 1.133 230 R HN 0.930 nan 8.270 nan 0.000 0.450 231 N N 1.360 119.977 118.700 -0.138 0.000 2.285 231 N HA -0.085 4.661 4.740 0.011 0.000 0.262 231 N C 0.665 176.148 175.510 -0.045 0.000 1.299 231 N CA -0.036 52.813 53.050 -0.335 0.000 0.930 231 N CB 0.132 38.275 38.487 -0.574 0.000 1.157 231 N HN 0.317 nan 8.380 nan 0.000 0.532 232 Y N -1.053 119.210 120.300 -0.063 0.000 2.274 232 Y HA -0.076 4.479 4.550 0.007 0.000 0.290 232 Y C 1.547 177.439 175.900 -0.014 0.000 1.145 232 Y CA 0.857 58.945 58.100 -0.019 0.000 1.203 232 Y CB -0.676 37.783 38.460 -0.000 0.000 0.984 232 Y HN 0.499 nan 8.280 nan 0.000 0.533 233 D N -1.339 119.129 120.400 0.114 0.000 2.219 233 D HA 0.018 4.664 4.640 0.011 0.000 0.205 233 D C 2.101 178.426 176.300 0.042 0.000 0.970 233 D CA 1.605 55.638 54.000 0.056 0.000 0.851 233 D CB -0.157 40.648 40.800 0.009 0.000 0.943 233 D HN 0.450 nan 8.370 nan 0.000 0.488 234 G N -0.640 108.186 108.800 0.043 0.000 2.192 234 G HA2 -0.199 3.767 3.960 0.011 0.000 0.193 234 G HA3 -0.199 3.767 3.960 0.011 0.000 0.193 234 G C 0.200 175.122 174.900 0.036 0.000 0.999 234 G CA -0.192 44.937 45.100 0.048 0.000 0.659 234 G HN 0.264 nan 8.290 nan 0.000 0.503 235 L N 2.268 123.503 121.223 0.020 0.000 2.395 235 L HA 0.550 4.896 4.340 0.011 0.000 0.269 235 L C 1.539 178.586 176.870 0.296 0.000 1.133 235 L CA -0.025 54.853 54.840 0.064 0.000 0.812 235 L CB 0.994 43.059 42.059 0.010 0.000 1.125 235 L HN 0.382 nan 8.230 nan 0.000 0.452 236 T N -1.349 113.449 114.554 0.408 0.000 2.824 236 T HA 0.359 4.716 4.350 0.011 0.000 0.277 236 T C 1.149 175.912 174.700 0.107 0.000 0.975 236 T CA -0.169 62.079 62.100 0.247 0.000 0.966 236 T CB 1.482 70.399 68.868 0.082 0.000 1.054 236 T HN 0.631 nan 8.240 nan 0.000 0.533 237 A N 0.328 123.003 122.820 -0.241 0.000 1.978 237 A HA -0.010 4.316 4.320 0.011 0.000 0.220 237 A C 2.136 179.655 177.584 -0.108 0.000 1.170 237 A CA 1.575 53.465 52.037 -0.244 0.000 0.636 237 A CB -1.047 17.744 19.000 -0.349 0.000 0.810 237 A HN 0.813 nan 8.150 nan 0.000 0.448 238 L N -0.780 120.358 121.223 -0.142 0.000 2.046 238 L HA -0.162 4.185 4.340 0.011 0.000 0.208 238 L C 2.339 179.103 176.870 -0.175 0.000 1.077 238 L CA 2.146 56.880 54.840 -0.177 0.000 0.747 238 L CB -0.790 41.124 42.059 -0.241 0.000 0.896 238 L HN 0.508 nan 8.230 nan 0.000 0.432 239 H N -1.114 117.892 119.070 -0.108 0.000 2.353 239 H HA -0.093 4.469 4.556 0.010 0.000 0.300 239 H C 2.340 177.577 175.328 -0.152 0.000 1.090 239 H CA 1.939 57.869 56.048 -0.197 0.000 1.327 239 H CB -0.366 29.240 29.762 -0.259 0.000 1.383 239 H HN 0.288 nan 8.280 nan 0.000 0.508 240 V N 1.143 121.089 119.914 0.053 0.000 2.295 240 V HA -0.240 3.886 4.120 0.011 0.000 0.246 240 V C 2.870 178.962 176.094 -0.003 0.000 1.049 240 V CA 1.566 63.883 62.300 0.029 0.000 1.024 240 V CB -1.082 30.786 31.823 0.076 0.000 0.648 240 V HN 0.456 nan 8.190 nan 0.000 0.447 241 A N -0.167 122.641 122.820 -0.019 0.000 1.883 241 A HA -0.178 4.148 4.320 0.011 0.000 0.217 241 A C 2.408 179.974 177.584 -0.030 0.000 1.186 241 A CA 2.198 54.217 52.037 -0.031 0.000 0.624 241 A CB -0.776 18.193 19.000 -0.052 0.000 0.822 241 A HN 0.330 nan 8.150 nan 0.000 0.444 242 V N 1.045 120.936 119.914 -0.038 0.000 2.343 242 V HA -0.268 3.859 4.120 0.011 0.000 0.247 242 V C 2.206 178.301 176.094 0.000 0.000 1.051 242 V CA 2.165 64.453 62.300 -0.021 0.000 1.036 242 V CB -0.991 30.820 31.823 -0.019 0.000 0.654 242 V HN 0.561 nan 8.190 nan 0.000 0.451 243 N N 0.561 119.260 118.700 -0.002 0.000 2.289 243 N HA -0.130 4.616 4.740 0.011 0.000 0.184 243 N C 1.935 177.446 175.510 0.001 0.000 1.016 243 N CA 1.865 54.921 53.050 0.010 0.000 0.872 243 N CB -0.490 37.999 38.487 0.004 0.000 0.973 243 N HN 0.739 nan 8.380 nan 0.000 0.433 244 T N -1.895 112.654 114.554 -0.009 0.000 3.088 244 T HA 0.059 4.416 4.350 0.011 0.000 0.259 244 T C 0.341 175.036 174.700 -0.009 0.000 1.122 244 T CA 0.263 62.355 62.100 -0.014 0.000 1.095 244 T CB 0.171 69.028 68.868 -0.019 0.000 0.930 244 T HN 0.097 nan 8.240 nan 0.000 0.508 245 E N -1.185 119.012 120.200 -0.005 0.000 3.413 245 E HA -0.168 4.188 4.350 0.011 0.000 0.300 245 E C -0.116 176.481 176.600 -0.006 0.000 0.891 245 E CA 0.574 56.973 56.400 -0.003 0.000 1.050 245 E CB -2.422 27.279 29.700 0.001 0.000 1.534 245 E HN 0.643 nan 8.360 nan 0.000 0.436 246 C N 1.645 120.938 119.300 -0.011 0.000 2.256 246 C HA 0.218 4.684 4.460 0.011 0.000 0.333 246 C C 1.931 176.910 174.990 -0.019 0.000 1.183 246 C CA -0.187 58.824 59.018 -0.012 0.000 1.692 246 C CB -0.256 27.477 27.740 -0.011 0.000 2.274 246 C HN 0.316 nan 8.230 nan 0.000 0.509 247 Q N 1.949 121.740 119.800 -0.015 0.000 2.224 247 Q HA -0.156 4.190 4.340 0.011 0.000 0.203 247 Q C 1.510 177.492 176.000 -0.030 0.000 0.970 247 Q CA 1.604 57.395 55.803 -0.021 0.000 0.865 247 Q CB 0.331 29.065 28.738 -0.007 0.000 0.922 247 Q HN 0.774 nan 8.270 nan 0.000 0.445 248 E N -0.101 120.086 120.200 -0.021 0.000 2.072 248 E HA -0.137 4.220 4.350 0.011 0.000 0.190 248 E C 2.169 178.748 176.600 -0.033 0.000 0.982 248 E CA 1.854 58.241 56.400 -0.022 0.000 0.803 248 E CB -0.226 29.468 29.700 -0.011 0.000 0.755 248 E HN 0.482 nan 8.360 nan 0.000 0.453 249 T N -1.388 113.146 114.554 -0.033 0.000 2.812 249 T HA -0.080 4.276 4.350 0.011 0.000 0.264 249 T C 2.083 176.743 174.700 -0.066 0.000 1.042 249 T CA 0.965 63.041 62.100 -0.041 0.000 1.140 249 T CB -0.676 68.175 68.868 -0.028 0.000 0.870 249 T HN -0.041 nan 8.240 nan 0.000 0.445 250 V N 2.095 121.964 119.914 -0.075 0.000 2.287 250 V HA -0.250 3.877 4.120 0.011 0.000 0.248 250 V C 2.974 178.972 176.094 -0.160 0.000 1.053 250 V CA 2.291 64.524 62.300 -0.110 0.000 1.027 250 V CB -0.949 30.813 31.823 -0.102 0.000 0.646 250 V HN 0.559 nan 8.190 nan 0.000 0.447 251 Q N -0.736 118.971 119.800 -0.156 0.000 2.096 251 Q HA -0.252 4.094 4.340 0.011 0.000 0.204 251 Q C 2.229 178.146 176.000 -0.139 0.000 0.982 251 Q CA 2.033 57.714 55.803 -0.203 0.000 0.850 251 Q CB -0.186 28.490 28.738 -0.102 0.000 0.901 251 Q HN 0.544 nan 8.270 nan 0.000 0.422 252 L N 0.462 121.633 121.223 -0.085 0.000 2.056 252 L HA -0.118 4.228 4.340 0.011 0.000 0.207 252 L C 1.998 178.828 176.870 -0.067 0.000 1.078 252 L CA 1.471 56.276 54.840 -0.058 0.000 0.749 252 L CB -0.509 41.525 42.059 -0.041 0.000 0.901 252 L HN 0.308 nan 8.230 nan 0.000 0.433 253 L N -1.192 119.980 121.223 -0.085 0.000 2.012 253 L HA -0.270 4.076 4.340 0.011 0.000 0.210 253 L C 2.508 179.324 176.870 -0.090 0.000 1.073 253 L CA 1.583 56.370 54.840 -0.089 0.000 0.748 253 L CB -0.589 41.407 42.059 -0.105 0.000 0.891 253 L HN 0.304 nan 8.230 nan 0.000 0.431 254 L N -0.787 120.361 121.223 -0.124 0.000 2.056 254 L HA -0.193 4.154 4.340 0.011 0.000 0.207 254 L C 2.432 179.275 176.870 -0.045 0.000 1.078 254 L CA 1.188 55.962 54.840 -0.110 0.000 0.749 254 L CB -0.547 41.379 42.059 -0.223 0.000 0.901 254 L HN 0.253 nan 8.230 nan 0.000 0.433 255 E N -0.070 120.106 120.200 -0.041 0.000 2.204 255 E HA -0.151 4.205 4.350 0.011 0.000 0.195 255 E C 1.547 178.144 176.600 -0.005 0.000 0.990 255 E CA 0.642 57.044 56.400 0.004 0.000 0.821 255 E CB 0.129 29.834 29.700 0.008 0.000 0.750 255 E HN 0.267 nan 8.360 nan 0.000 0.477 256 R N -0.592 119.894 120.500 -0.023 0.000 2.426 256 R HA 0.142 4.488 4.340 0.011 0.000 0.263 256 R C 0.844 177.130 176.300 -0.023 0.000 0.961 256 R CA 0.578 56.666 56.100 -0.022 0.000 1.086 256 R CB 0.741 31.025 30.300 -0.028 0.000 1.186 256 R HN 0.291 nan 8.270 nan 0.000 0.537 257 G N 0.001 108.788 108.800 -0.021 0.000 2.163 257 G HA2 -0.260 3.706 3.960 0.011 0.000 0.213 257 G HA3 -0.260 3.706 3.960 0.011 0.000 0.213 257 G C 0.303 175.186 174.900 -0.029 0.000 0.991 257 G CA -0.073 45.016 45.100 -0.019 0.000 0.653 257 G HN 0.517 nan 8.290 nan 0.000 0.518 258 A N 0.428 123.220 122.820 -0.047 0.000 2.520 258 A HA 0.441 4.768 4.320 0.011 0.000 0.245 258 A C 0.529 178.080 177.584 -0.055 0.000 1.072 258 A CA 0.692 52.692 52.037 -0.062 0.000 0.761 258 A CB 0.279 19.224 19.000 -0.091 0.000 1.004 258 A HN 0.429 nan 8.150 nan 0.000 0.499 259 D N 2.383 122.754 120.400 -0.050 0.000 2.363 259 D HA 0.011 4.658 4.640 0.011 0.000 0.263 259 D C 0.956 177.220 176.300 -0.061 0.000 1.258 259 D CA 0.085 54.062 54.000 -0.038 0.000 0.907 259 D CB 0.286 41.073 40.800 -0.021 0.000 1.107 259 D HN 0.488 nan 8.370 nan 0.000 0.495 260 I N 2.801 123.343 120.570 -0.046 0.000 2.756 260 I HA -0.177 3.999 4.170 0.011 0.000 0.262 260 I C 0.558 176.646 176.117 -0.048 0.000 1.225 260 I CA 0.904 62.171 61.300 -0.055 0.000 1.472 260 I CB 0.360 38.348 38.000 -0.019 0.000 1.094 260 I HN 0.251 nan 8.210 nan 0.000 0.454 261 D N 1.437 121.822 120.400 -0.025 0.000 2.402 261 D HA 0.226 4.872 4.640 0.011 0.000 0.216 261 D C 0.651 176.960 176.300 0.016 0.000 1.128 261 D CA 0.064 54.063 54.000 -0.000 0.000 0.833 261 D CB 0.277 41.084 40.800 0.012 0.000 0.971 261 D HN 0.246 nan 8.370 nan 0.000 0.503 262 A N 0.755 123.570 122.820 -0.008 0.000 2.567 262 A HA 0.197 4.523 4.320 0.011 0.000 0.240 262 A C 0.335 178.029 177.584 0.183 0.000 1.053 262 A CA 0.247 52.314 52.037 0.051 0.000 0.755 262 A CB 0.405 19.414 19.000 0.014 0.000 0.978 262 A HN 0.022 nan 8.150 nan 0.000 0.507 263 V N 5.346 125.356 119.914 0.161 0.000 2.378 263 V HA 0.220 4.346 4.120 0.011 0.000 0.288 263 V C -0.149 176.011 176.094 0.111 0.000 1.016 263 V CA -0.835 61.549 62.300 0.139 0.000 0.840 263 V CB 1.441 33.280 31.823 0.027 0.000 0.994 263 V HN 1.028 nan 8.190 nan 0.000 0.431 264 D N 4.799 125.237 120.400 0.063 0.000 2.382 264 D HA 0.152 4.799 4.640 0.011 0.000 0.245 264 D C 1.161 177.482 176.300 0.035 0.000 1.120 264 D CA -0.345 53.658 54.000 0.005 0.000 0.890 264 D CB 2.009 42.712 40.800 -0.162 0.000 1.201 264 D HN 0.363 nan 8.370 nan 0.000 0.433 265 I N 0.960 121.580 120.570 0.082 0.000 2.179 265 I HA -0.302 3.874 4.170 0.011 0.000 0.242 265 I C 2.639 178.872 176.117 0.193 0.000 1.088 265 I CA 1.308 62.699 61.300 0.153 0.000 1.357 265 I CB -0.382 37.691 38.000 0.122 0.000 1.051 265 I HN 0.484 nan 8.210 nan 0.000 0.409 266 K N 1.425 121.893 120.400 0.114 0.000 2.000 266 K HA -0.271 4.055 4.320 0.011 0.000 0.218 266 K C 2.220 178.911 176.600 0.151 0.000 1.053 266 K CA 2.678 59.030 56.287 0.108 0.000 0.946 266 K CB -0.242 32.293 32.500 0.058 0.000 0.723 266 K HN 0.374 nan 8.250 nan 0.000 0.446 267 S N -1.511 114.236 115.700 0.078 0.000 2.486 267 S HA 0.136 4.612 4.470 0.011 0.000 0.220 267 S C 1.442 175.977 174.600 -0.110 0.000 1.011 267 S CA 0.539 58.751 58.200 0.020 0.000 0.921 267 S CB 0.108 63.287 63.200 -0.035 0.000 0.785 267 S HN 0.705 nan 8.310 nan 0.000 0.517 268 G N 1.442 110.095 108.800 -0.244 0.000 2.168 268 G HA2 -0.285 3.681 3.960 0.011 0.000 0.257 268 G HA3 -0.285 3.681 3.960 0.011 0.000 0.257 268 G C 0.016 174.668 174.900 -0.413 0.000 0.997 268 G CA 0.370 45.024 45.100 -0.742 0.000 0.708 268 G HN 0.646 nan 8.290 nan 0.000 0.520 269 R N 0.329 120.712 120.500 -0.196 0.000 2.514 269 R HA 0.598 4.944 4.340 0.011 0.000 0.301 269 R C 0.797 177.183 176.300 0.144 0.000 0.962 269 R CA 0.044 56.075 56.100 -0.116 0.000 0.882 269 R CB 1.504 31.603 30.300 -0.335 0.000 1.143 269 R HN 0.403 nan 8.270 nan 0.000 0.452 270 S N 2.138 117.924 115.700 0.144 0.000 2.600 270 S HA 0.170 4.647 4.470 0.011 0.000 0.265 270 S C -1.760 173.064 174.600 0.374 0.000 1.325 270 S CA -1.079 57.263 58.200 0.238 0.000 1.002 270 S CB 1.033 64.291 63.200 0.098 0.000 0.921 270 S HN 0.329 nan 8.310 nan 0.000 0.554 271 P HA -0.105 nan 4.420 nan 0.000 0.217 271 P C 1.605 179.000 177.300 0.159 0.000 1.148 271 P CA 0.546 63.738 63.100 0.153 0.000 0.828 271 P CB -0.056 31.575 31.700 -0.115 0.000 0.783 272 L N -0.606 120.677 121.223 0.100 0.000 2.017 272 L HA -0.148 4.199 4.340 0.011 0.000 0.208 272 L C 2.157 179.075 176.870 0.080 0.000 1.073 272 L CA 1.851 56.734 54.840 0.073 0.000 0.745 272 L CB -1.184 40.904 42.059 0.048 0.000 0.894 272 L HN -0.119 nan 8.230 nan 0.000 0.432 273 I N -1.110 119.504 120.570 0.074 0.000 2.286 273 I HA -0.303 3.874 4.170 0.011 0.000 0.248 273 I C 2.451 178.567 176.117 -0.002 0.000 1.115 273 I CA 1.026 62.334 61.300 0.013 0.000 1.392 273 I CB -0.675 37.300 38.000 -0.042 0.000 1.065 273 I HN 0.400 nan 8.210 nan 0.000 0.418 274 H N 0.721 119.820 119.070 0.049 0.000 2.321 274 H HA -0.126 4.437 4.556 0.011 0.000 0.300 274 H C 2.390 177.740 175.328 0.035 0.000 1.087 274 H CA 1.744 57.821 56.048 0.049 0.000 1.319 274 H CB -0.056 29.764 29.762 0.096 0.000 1.379 274 H HN 0.374 nan 8.280 nan 0.000 0.501 275 A N 0.660 123.576 122.820 0.160 0.000 1.933 275 A HA -0.106 4.220 4.320 0.011 0.000 0.218 275 A C 2.829 180.447 177.584 0.057 0.000 1.175 275 A CA 1.475 53.565 52.037 0.089 0.000 0.628 275 A CB -0.769 18.270 19.000 0.065 0.000 0.814 275 A HN 0.202 nan 8.150 nan 0.000 0.444 276 V N 0.124 120.066 119.914 0.047 0.000 2.358 276 V HA -0.242 3.884 4.120 0.011 0.000 0.246 276 V C 2.325 178.431 176.094 0.021 0.000 1.047 276 V CA 2.196 64.512 62.300 0.028 0.000 1.035 276 V CB -0.804 31.032 31.823 0.022 0.000 0.658 276 V HN 0.638 nan 8.190 nan 0.000 0.452 277 E N 0.318 120.526 120.200 0.013 0.000 2.268 277 E HA -0.153 4.203 4.350 0.011 0.000 0.195 277 E C 1.564 178.175 176.600 0.018 0.000 0.995 277 E CA 0.876 57.277 56.400 0.003 0.000 0.836 277 E CB -0.168 29.514 29.700 -0.029 0.000 0.763 277 E HN 0.556 nan 8.360 nan 0.000 0.491 278 N N 1.219 119.941 118.700 0.036 0.000 2.461 278 N HA -0.077 4.670 4.740 0.011 0.000 0.188 278 N C 0.013 175.538 175.510 0.025 0.000 1.134 278 N CA 0.253 53.324 53.050 0.036 0.000 0.878 278 N CB -0.100 38.418 38.487 0.050 0.000 0.972 278 N HN 0.086 nan 8.380 nan 0.000 0.456 279 N N 0.249 118.963 118.700 0.022 0.000 2.725 279 N HA -0.212 4.535 4.740 0.011 0.000 0.251 279 N C -1.116 174.405 175.510 0.018 0.000 1.031 279 N CA 0.411 53.472 53.050 0.018 0.000 0.720 279 N CB -1.327 37.168 38.487 0.013 0.000 0.930 279 N HN 0.073 nan 8.380 nan 0.000 0.543 280 S N 0.568 116.282 115.700 0.022 0.000 2.488 280 S HA 0.354 4.830 4.470 0.011 0.000 0.310 280 S C 1.087 175.699 174.600 0.020 0.000 1.093 280 S CA -0.749 57.463 58.200 0.020 0.000 1.129 280 S CB 0.385 63.599 63.200 0.023 0.000 0.989 280 S HN 0.398 nan 8.310 nan 0.000 0.479 281 L N 5.268 126.500 121.223 0.016 0.000 2.131 281 L HA 0.015 4.362 4.340 0.011 0.000 0.210 281 L C 2.215 179.095 176.870 0.016 0.000 1.092 281 L CA 1.972 56.821 54.840 0.015 0.000 0.759 281 L CB -0.912 41.154 42.059 0.012 0.000 0.903 281 L HN 0.661 nan 8.230 nan 0.000 0.435 282 S N -0.924 114.785 115.700 0.015 0.000 2.356 282 S HA -0.149 4.327 4.470 0.011 0.000 0.223 282 S C 1.899 176.510 174.600 0.019 0.000 1.032 282 S CA 1.632 59.842 58.200 0.016 0.000 1.005 282 S CB -0.252 62.956 63.200 0.012 0.000 0.867 282 S HN 0.385 nan 8.310 nan 0.000 0.449 283 M N 0.924 120.534 119.600 0.017 0.000 2.175 283 M HA -0.004 4.483 4.480 0.011 0.000 0.264 283 M C 2.201 178.516 176.300 0.024 0.000 1.063 283 M CA 0.950 56.260 55.300 0.017 0.000 1.119 283 M CB -1.414 31.197 32.600 0.018 0.000 1.377 283 M HN 0.163 nan 8.290 nan 0.000 0.415 284 V N 0.496 120.426 119.914 0.027 0.000 2.261 284 V HA -0.295 3.831 4.120 0.011 0.000 0.246 284 V C 2.400 178.512 176.094 0.031 0.000 1.047 284 V CA 1.723 64.040 62.300 0.029 0.000 1.015 284 V CB -0.727 31.111 31.823 0.025 0.000 0.642 284 V HN 0.518 nan 8.190 nan 0.000 0.446 285 Q N -0.947 118.870 119.800 0.029 0.000 2.124 285 Q HA -0.224 4.122 4.340 0.011 0.000 0.202 285 Q C 2.244 178.275 176.000 0.052 0.000 0.977 285 Q CA 1.651 57.473 55.803 0.032 0.000 0.850 285 Q CB -0.290 28.462 28.738 0.024 0.000 0.901 285 Q HN 0.518 nan 8.270 nan 0.000 0.429 286 L N 0.531 121.789 121.223 0.059 0.000 2.027 286 L HA -0.143 4.203 4.340 0.011 0.000 0.206 286 L C 1.932 178.888 176.870 0.143 0.000 1.074 286 L CA 1.552 56.453 54.840 0.102 0.000 0.745 286 L CB -0.365 41.725 42.059 0.052 0.000 0.898 286 L HN 0.166 nan 8.230 nan 0.000 0.433 287 L N -1.317 119.949 121.223 0.072 0.000 2.056 287 L HA -0.221 4.126 4.340 0.011 0.000 0.207 287 L C 2.491 179.413 176.870 0.086 0.000 1.078 287 L CA 1.185 56.063 54.840 0.065 0.000 0.749 287 L CB -0.552 41.524 42.059 0.028 0.000 0.901 287 L HN 0.277 nan 8.230 nan 0.000 0.433 288 L N -0.617 120.643 121.223 0.061 0.000 2.083 288 L HA -0.244 4.102 4.340 0.011 0.000 0.209 288 L C 2.666 179.557 176.870 0.035 0.000 1.083 288 L CA 1.194 56.059 54.840 0.042 0.000 0.752 288 L CB -0.457 41.618 42.059 0.027 0.000 0.899 288 L HN 0.387 nan 8.230 nan 0.000 0.433 289 Q N -0.618 119.209 119.800 0.044 0.000 2.226 289 Q HA -0.186 4.161 4.340 0.011 0.000 0.204 289 Q C 1.399 177.327 176.000 -0.119 0.000 0.975 289 Q CA 1.104 56.892 55.803 -0.024 0.000 0.866 289 Q CB 0.160 28.896 28.738 -0.002 0.000 0.915 289 Q HN 0.584 nan 8.270 nan 0.000 0.440 290 H N -1.708 117.357 119.070 -0.008 0.000 2.519 290 H HA 0.191 4.754 4.556 0.011 0.000 0.289 290 H C 0.546 175.868 175.328 -0.010 0.000 1.040 290 H CA 0.549 56.590 56.048 -0.011 0.000 1.165 290 H CB 0.878 30.631 29.762 -0.015 0.000 1.462 290 H HN 0.496 nan 8.280 nan 0.000 0.555 291 G N 1.071 109.903 108.800 0.053 0.000 2.132 291 G HA2 -0.257 3.709 3.960 0.011 0.000 0.228 291 G HA3 -0.257 3.709 3.960 0.011 0.000 0.228 291 G C 0.507 175.427 174.900 0.033 0.000 1.000 291 G CA 0.091 45.209 45.100 0.030 0.000 0.693 291 G HN 0.622 nan 8.290 nan 0.000 0.515 292 A N -0.092 122.753 122.820 0.041 0.000 2.498 292 A HA 0.489 4.815 4.320 0.011 0.000 0.239 292 A C 0.760 178.357 177.584 0.023 0.000 1.068 292 A CA 0.567 52.622 52.037 0.029 0.000 0.766 292 A CB 0.225 19.243 19.000 0.030 0.000 1.003 292 A HN 1.105 nan 8.150 nan 0.000 0.497 293 N N 2.502 121.214 118.700 0.020 0.000 2.416 293 N HA 0.009 4.756 4.740 0.011 0.000 0.271 293 N C 0.694 176.217 175.510 0.021 0.000 1.245 293 N CA 0.407 53.468 53.050 0.019 0.000 0.940 293 N CB 0.827 39.325 38.487 0.018 0.000 1.175 293 N HN 0.397 nan 8.380 nan 0.000 0.483 294 V N 3.604 123.529 119.914 0.019 0.000 2.759 294 V HA -0.071 4.055 4.120 0.011 0.000 0.256 294 V C 0.762 176.870 176.094 0.022 0.000 1.080 294 V CA 1.416 63.727 62.300 0.019 0.000 1.101 294 V CB -0.449 31.382 31.823 0.013 0.000 0.698 294 V HN 0.650 nan 8.190 nan 0.000 0.477 295 N N 0.869 119.583 118.700 0.023 0.000 2.251 295 N HA 0.284 5.030 4.740 0.011 0.000 0.217 295 N C 0.358 175.887 175.510 0.032 0.000 1.124 295 N CA 0.610 53.678 53.050 0.030 0.000 0.843 295 N CB 0.469 38.972 38.487 0.026 0.000 1.024 295 N HN 0.495 nan 8.380 nan 0.000 0.501 296 A N 0.783 123.619 122.820 0.027 0.000 2.498 296 A HA 0.135 4.462 4.320 0.011 0.000 0.239 296 A C 0.347 177.941 177.584 0.017 0.000 1.068 296 A CA 0.283 52.331 52.037 0.019 0.000 0.766 296 A CB 0.373 19.383 19.000 0.017 0.000 1.003 296 A HN 0.262 nan 8.150 nan 0.000 0.497 297 Q N 1.184 120.985 119.800 0.001 0.000 2.345 297 Q HA 0.567 4.914 4.340 0.011 0.000 0.268 297 Q C -0.305 175.659 176.000 -0.061 0.000 1.054 297 Q CA -0.578 55.218 55.803 -0.011 0.000 0.835 297 Q CB 2.024 30.763 28.738 0.003 0.000 1.339 297 Q HN 0.833 nan 8.270 nan 0.000 0.447 298 M N 0.342 119.894 119.600 -0.080 0.000 1.921 298 M HA 0.142 4.628 4.480 0.011 0.000 0.243 298 M C 0.402 176.649 176.300 -0.089 0.000 1.280 298 M CA -0.234 54.976 55.300 -0.150 0.000 0.988 298 M CB 0.117 32.648 32.600 -0.114 0.000 1.336 298 M HN 0.643 nan 8.290 nan 0.000 0.496 299 Y N 0.639 120.926 120.300 -0.022 0.000 2.151 299 Y HA -0.217 4.339 4.550 0.010 0.000 0.284 299 Y C 2.941 178.825 175.900 -0.027 0.000 1.166 299 Y CA 2.047 60.136 58.100 -0.018 0.000 1.163 299 Y CB -1.136 37.313 38.460 -0.018 0.000 0.974 299 Y HN 0.753 nan 8.280 nan 0.000 0.511 300 S N -1.411 114.359 115.700 0.116 0.000 2.555 300 S HA 0.176 4.652 4.470 0.011 0.000 0.230 300 S C 1.937 176.528 174.600 -0.014 0.000 0.978 300 S CA 0.651 58.872 58.200 0.036 0.000 0.934 300 S CB -0.465 62.736 63.200 0.000 0.000 0.766 300 S HN 0.674 nan 8.310 nan 0.000 0.533 301 G N 0.249 109.036 108.800 -0.021 0.000 2.175 301 G HA2 -0.235 3.731 3.960 0.011 0.000 0.244 301 G HA3 -0.235 3.731 3.960 0.011 0.000 0.244 301 G C 0.134 174.948 174.900 -0.143 0.000 0.982 301 G CA 0.076 45.146 45.100 -0.050 0.000 0.641 301 G HN 0.625 nan 8.290 nan 0.000 0.527 302 S N 0.715 116.294 115.700 -0.202 0.000 2.565 302 S HA 0.657 5.133 4.470 0.011 0.000 0.276 302 S C 0.749 175.333 174.600 -0.026 0.000 1.326 302 S CA 0.289 58.289 58.200 -0.333 0.000 1.045 302 S CB 1.479 64.527 63.200 -0.254 0.000 0.918 302 S HN 1.329 nan 8.310 nan 0.000 0.505 303 S N 1.847 117.694 115.700 0.246 0.000 2.758 303 S HA 0.700 5.176 4.470 0.011 0.000 0.292 303 S C 1.339 176.020 174.600 0.135 0.000 1.131 303 S CA -0.369 57.941 58.200 0.183 0.000 0.997 303 S CB 0.837 64.156 63.200 0.199 0.000 1.111 303 S HN 0.716 nan 8.310 nan 0.000 0.552 304 A N 0.046 122.909 122.820 0.071 0.000 1.940 304 A HA -0.058 4.269 4.320 0.011 0.000 0.219 304 A C 2.029 179.639 177.584 0.043 0.000 1.176 304 A CA 1.673 53.738 52.037 0.046 0.000 0.631 304 A CB -1.101 17.918 19.000 0.031 0.000 0.814 304 A HN 0.825 nan 8.150 nan 0.000 0.446 305 L N -0.760 120.480 121.223 0.028 0.000 2.093 305 L HA -0.136 4.210 4.340 0.011 0.000 0.208 305 L C 2.349 179.195 176.870 -0.040 0.000 1.085 305 L CA 1.979 56.802 54.840 -0.029 0.000 0.755 305 L CB -0.795 41.213 42.059 -0.084 0.000 0.904 305 L HN 0.518 nan 8.230 nan 0.000 0.435 306 H N -1.590 117.483 119.070 0.005 0.000 2.319 306 H HA -0.156 4.407 4.556 0.010 0.000 0.299 306 H C 2.417 177.747 175.328 0.004 0.000 1.092 306 H CA 1.756 57.809 56.048 0.008 0.000 1.302 306 H CB -0.273 29.496 29.762 0.011 0.000 1.373 306 H HN 0.412 nan 8.280 nan 0.000 0.497 307 S N 0.130 115.908 115.700 0.131 0.000 2.348 307 S HA -0.124 4.352 4.470 0.011 0.000 0.221 307 S C 2.444 177.067 174.600 0.039 0.000 1.033 307 S CA 1.178 59.416 58.200 0.064 0.000 1.010 307 S CB -0.285 62.937 63.200 0.036 0.000 0.891 307 S HN 0.496 nan 8.310 nan 0.000 0.442 308 A N 0.324 123.161 122.820 0.028 0.000 1.933 308 A HA -0.051 4.275 4.320 0.011 0.000 0.218 308 A C 2.408 179.998 177.584 0.011 0.000 1.175 308 A CA 2.167 54.213 52.037 0.015 0.000 0.628 308 A CB -1.285 17.720 19.000 0.008 0.000 0.814 308 A HN 0.593 nan 8.150 nan 0.000 0.444 309 S N -0.637 115.067 115.700 0.007 0.000 2.355 309 S HA -0.005 4.471 4.470 0.011 0.000 0.222 309 S C 2.056 176.666 174.600 0.016 0.000 1.031 309 S CA 1.656 59.856 58.200 0.000 0.000 0.993 309 S CB -0.687 62.499 63.200 -0.024 0.000 0.859 309 S HN 0.670 nan 8.310 nan 0.000 0.453 310 G N 0.655 109.475 108.800 0.034 0.000 2.443 310 G HA2 -0.109 3.857 3.960 0.011 0.000 0.219 310 G HA3 -0.109 3.857 3.960 0.011 0.000 0.219 310 G C 1.509 176.423 174.900 0.024 0.000 1.131 310 G CA 0.235 45.357 45.100 0.038 0.000 0.775 310 G HN 0.552 nan 8.290 nan 0.000 0.547 311 R N -0.507 120.004 120.500 0.019 0.000 2.362 311 R HA 0.295 4.641 4.340 0.011 0.000 0.227 311 R C 1.571 177.877 176.300 0.010 0.000 0.905 311 R CA 0.396 56.504 56.100 0.013 0.000 1.067 311 R CB 0.407 30.714 30.300 0.012 0.000 1.078 311 R HN 0.267 nan 8.270 nan 0.000 0.516 312 G N 1.367 110.173 108.800 0.009 0.000 2.198 312 G HA2 -0.240 3.726 3.960 0.011 0.000 0.260 312 G HA3 -0.240 3.726 3.960 0.011 0.000 0.260 312 G C -0.248 174.655 174.900 0.005 0.000 1.025 312 G CA -0.268 44.835 45.100 0.006 0.000 0.769 312 G HN 0.085 nan 8.290 nan 0.000 0.507 313 L N 1.235 122.461 121.223 0.006 0.000 2.415 313 L HA 0.339 4.686 4.340 0.011 0.000 0.269 313 L C 2.098 178.970 176.870 0.004 0.000 1.244 313 L CA 0.000 54.844 54.840 0.006 0.000 1.113 313 L CB -0.268 41.795 42.059 0.008 0.000 1.352 313 L HN 0.283 nan 8.230 nan 0.000 0.433 314 L N 3.156 124.381 121.223 0.003 0.000 1.990 314 L HA -0.198 4.149 4.340 0.011 0.000 0.213 314 L C -0.212 176.659 176.870 0.001 0.000 1.072 314 L CA 1.494 56.334 54.840 0.001 0.000 0.755 314 L CB -1.607 40.453 42.059 0.001 0.000 0.889 314 L HN 0.437 nan 8.230 nan 0.000 0.432 315 P HA -0.167 nan 4.420 nan 0.000 0.216 315 P C 1.802 179.105 177.300 0.004 0.000 1.150 315 P CA 1.247 64.349 63.100 0.003 0.000 0.837 315 P CB 0.059 31.762 31.700 0.005 0.000 0.786 316 L N -1.430 119.797 121.223 0.005 0.000 2.072 316 L HA -0.106 4.240 4.340 0.011 0.000 0.205 316 L C 2.468 179.340 176.870 0.003 0.000 1.079 316 L CA 1.466 56.310 54.840 0.007 0.000 0.752 316 L CB -1.484 40.580 42.059 0.009 0.000 0.906 316 L HN -0.168 nan 8.230 nan 0.000 0.436 317 V N -0.478 119.435 119.914 -0.000 0.000 2.287 317 V HA -0.319 3.807 4.120 0.011 0.000 0.248 317 V C 2.675 178.765 176.094 -0.007 0.000 1.053 317 V CA 1.734 64.031 62.300 -0.006 0.000 1.027 317 V CB -0.600 31.218 31.823 -0.008 0.000 0.646 317 V HN 0.401 nan 8.190 nan 0.000 0.447 318 R N -0.351 120.147 120.500 -0.004 0.000 2.080 318 R HA -0.166 4.180 4.340 0.011 0.000 0.236 318 R C 2.479 178.778 176.300 -0.003 0.000 1.137 318 R CA 2.100 58.198 56.100 -0.004 0.000 0.943 318 R CB -0.873 29.426 30.300 -0.002 0.000 0.846 318 R HN 0.474 nan 8.270 nan 0.000 0.431 319 T N 1.605 116.159 114.554 0.000 0.000 2.684 319 T HA -0.105 4.251 4.350 0.011 0.000 0.267 319 T C 1.900 176.600 174.700 0.001 0.000 1.036 319 T CA 1.192 63.294 62.100 0.002 0.000 1.148 319 T CB -0.173 68.699 68.868 0.006 0.000 0.863 319 T HN 0.110 nan 8.240 nan 0.000 0.436 320 L N 0.501 121.724 121.223 0.001 0.000 2.017 320 L HA -0.090 4.256 4.340 0.011 0.000 0.208 320 L C 2.674 179.541 176.870 -0.006 0.000 1.073 320 L CA 0.910 55.749 54.840 -0.001 0.000 0.745 320 L CB -0.712 41.346 42.059 -0.002 0.000 0.894 320 L HN 0.131 nan 8.230 nan 0.000 0.432 321 V N -0.326 119.582 119.914 -0.010 0.000 2.287 321 V HA -0.303 3.823 4.120 0.011 0.000 0.248 321 V C 2.698 178.787 176.094 -0.009 0.000 1.053 321 V CA 1.762 64.054 62.300 -0.013 0.000 1.027 321 V CB -0.541 31.274 31.823 -0.015 0.000 0.646 321 V HN 0.351 nan 8.190 nan 0.000 0.447 322 R N 0.413 120.909 120.500 -0.006 0.000 2.127 322 R HA -0.080 4.267 4.340 0.011 0.000 0.238 322 R C 2.287 178.585 176.300 -0.004 0.000 1.134 322 R CA 1.546 57.643 56.100 -0.005 0.000 0.975 322 R CB -0.688 29.610 30.300 -0.004 0.000 0.865 322 R HN 0.488 nan 8.270 nan 0.000 0.447 323 S N -1.333 114.366 115.700 -0.003 0.000 2.603 323 S HA 0.197 4.673 4.470 0.011 0.000 0.220 323 S C 0.889 175.488 174.600 -0.001 0.000 0.967 323 S CA 0.689 58.888 58.200 -0.001 0.000 0.920 323 S CB 0.644 63.845 63.200 0.003 0.000 0.773 323 S HN 0.638 nan 8.310 nan 0.000 0.529 324 G N 1.074 109.872 108.800 -0.003 0.000 2.138 324 G HA2 -0.110 3.856 3.960 0.011 0.000 0.193 324 G HA3 -0.110 3.856 3.960 0.011 0.000 0.193 324 G C 0.123 175.021 174.900 -0.004 0.000 0.998 324 G CA -0.290 44.809 45.100 -0.003 0.000 0.668 324 G HN 0.771 nan 8.290 nan 0.000 0.516 325 A N 0.230 123.046 122.820 -0.006 0.000 2.540 325 A HA 0.443 4.769 4.320 0.011 0.000 0.239 325 A C 0.513 178.088 177.584 -0.015 0.000 1.061 325 A CA 0.821 52.853 52.037 -0.008 0.000 0.758 325 A CB 0.312 19.304 19.000 -0.014 0.000 0.991 325 A HN 0.545 nan 8.150 nan 0.000 0.502 326 D N 2.088 122.482 120.400 -0.011 0.000 2.352 326 D HA 0.190 4.836 4.640 0.011 0.000 0.245 326 D C 1.297 177.576 176.300 -0.035 0.000 1.224 326 D CA 0.643 54.636 54.000 -0.012 0.000 0.879 326 D CB 0.475 41.277 40.800 0.004 0.000 1.057 326 D HN 0.433 nan 8.370 nan 0.000 0.491 327 S N 1.351 117.025 115.700 -0.044 0.000 2.603 327 S HA -0.091 4.385 4.470 0.011 0.000 0.220 327 S C 1.465 176.030 174.600 -0.059 0.000 0.967 327 S CA 0.333 58.490 58.200 -0.072 0.000 0.920 327 S CB -0.174 62.990 63.200 -0.059 0.000 0.773 327 S HN 0.343 nan 8.310 nan 0.000 0.529 328 S N 0.353 116.037 115.700 -0.027 0.000 2.540 328 S HA 0.320 4.797 4.470 0.011 0.000 0.218 328 S C 0.210 174.821 174.600 0.019 0.000 0.977 328 S CA -0.636 57.561 58.200 -0.006 0.000 0.918 328 S CB -0.502 62.698 63.200 -0.001 0.000 0.806 328 S HN 0.381 nan 8.310 nan 0.000 0.496 329 L N 3.091 124.332 121.223 0.030 0.000 2.418 329 L HA 0.386 4.732 4.340 0.011 0.000 0.274 329 L C -0.286 176.697 176.870 0.188 0.000 1.135 329 L CA 0.398 55.295 54.840 0.095 0.000 0.870 329 L CB 0.316 42.444 42.059 0.115 0.000 1.154 329 L HN 0.110 nan 8.230 nan 0.000 0.462 330 K N 3.867 124.348 120.400 0.135 0.000 2.156 330 K HA 0.332 4.658 4.320 0.011 0.000 0.271 330 K C -0.218 176.423 176.600 0.069 0.000 0.995 330 K CA -0.714 55.649 56.287 0.126 0.000 0.890 330 K CB 0.917 33.454 32.500 0.061 0.000 1.073 330 K HN 0.760 nan 8.250 nan 0.000 0.454 331 N N 0.676 119.373 118.700 -0.006 0.000 2.514 331 N HA 0.017 4.763 4.740 0.011 0.000 0.299 331 N C 1.094 176.593 175.510 -0.019 0.000 1.292 331 N CA -0.593 52.393 53.050 -0.107 0.000 0.963 331 N CB -0.261 38.033 38.487 -0.320 0.000 1.124 331 N HN 0.711 nan 8.380 nan 0.000 0.580 332 C N -3.122 116.173 119.300 -0.009 0.000 2.437 332 C HA 0.041 4.508 4.460 0.011 0.000 0.283 332 C C 1.844 176.883 174.990 0.082 0.000 1.424 332 C CA 0.375 59.411 59.018 0.030 0.000 1.782 332 C CB -1.967 25.788 27.740 0.026 0.000 1.833 332 C HN 0.792 nan 8.230 nan 0.000 0.532 333 H N 1.325 120.378 119.070 -0.028 0.000 2.526 333 H HA 0.121 4.683 4.556 0.010 0.000 0.274 333 H C 0.368 175.697 175.328 0.001 0.000 0.999 333 H CA 0.458 56.499 56.048 -0.012 0.000 1.157 333 H CB -0.437 29.317 29.762 -0.013 0.000 1.407 333 H HN 0.701 nan 8.280 nan 0.000 0.568 334 N N 1.293 119.978 118.700 -0.025 0.000 2.782 334 N HA -0.155 4.591 4.740 0.011 0.000 0.251 334 N C -1.347 174.136 175.510 -0.046 0.000 1.101 334 N CA 0.670 53.687 53.050 -0.056 0.000 0.764 334 N CB -0.605 37.821 38.487 -0.100 0.000 1.122 334 N HN 0.371 nan 8.380 nan 0.000 0.561 335 D N 0.586 120.998 120.400 0.020 0.000 2.175 335 D HA 0.262 4.909 4.640 0.011 0.000 0.248 335 D C 0.693 177.134 176.300 0.236 0.000 1.047 335 D CA 0.044 54.103 54.000 0.097 0.000 0.883 335 D CB 1.219 42.122 40.800 0.172 0.000 1.180 335 D HN 0.182 nan 8.370 nan 0.000 0.438 336 T N -1.058 113.593 114.554 0.161 0.000 2.912 336 T HA 0.373 4.729 4.350 0.011 0.000 0.280 336 T C -1.933 172.750 174.700 -0.029 0.000 0.989 336 T CA -1.738 60.426 62.100 0.106 0.000 0.995 336 T CB 1.643 70.517 68.868 0.010 0.000 1.077 336 T HN -0.053 nan 8.240 nan 0.000 0.531 337 P HA -0.032 nan 4.420 nan 0.000 0.218 337 P C 1.734 178.973 177.300 -0.103 0.000 1.148 337 P CA 0.508 63.408 63.100 -0.333 0.000 0.822 337 P CB 0.011 31.474 31.700 -0.394 0.000 0.784 338 L N -1.507 119.671 121.223 -0.075 0.000 2.046 338 L HA -0.153 4.193 4.340 0.011 0.000 0.208 338 L C 2.141 179.009 176.870 -0.003 0.000 1.077 338 L CA 1.839 56.660 54.840 -0.032 0.000 0.747 338 L CB -0.466 41.577 42.059 -0.026 0.000 0.896 338 L HN 0.029 nan 8.230 nan 0.000 0.432 339 M N -0.932 118.676 119.600 0.014 0.000 2.374 339 M HA -0.116 4.370 4.480 0.011 0.000 0.264 339 M C 1.733 178.067 176.300 0.058 0.000 1.067 339 M CA 1.102 56.422 55.300 0.034 0.000 1.103 339 M CB -0.153 32.470 32.600 0.039 0.000 1.402 339 M HN 0.269 nan 8.290 nan 0.000 0.444 340 V N -2.931 117.025 119.914 0.070 0.000 3.621 340 V HA 0.424 4.550 4.120 0.011 0.000 0.285 340 V C 1.026 177.148 176.094 0.047 0.000 1.346 340 V CA -0.421 61.927 62.300 0.081 0.000 1.104 340 V CB -1.370 30.529 31.823 0.126 0.000 0.913 340 V HN 0.197 nan 8.190 nan 0.000 0.432 341 A N 1.075 123.911 122.820 0.026 0.000 2.598 341 A HA 0.120 4.447 4.320 0.011 0.000 0.239 341 A C 1.572 179.165 177.584 0.016 0.000 1.032 341 A CA 0.716 52.761 52.037 0.012 0.000 0.760 341 A CB -0.172 18.829 19.000 0.002 0.000 0.946 341 A HN 0.577 nan 8.150 nan 0.000 0.512 342 R N 1.085 121.593 120.500 0.014 0.000 2.062 342 R HA -0.011 4.335 4.340 0.011 0.000 0.226 342 R C 0.739 177.044 176.300 0.009 0.000 1.125 342 R CA 1.459 57.567 56.100 0.013 0.000 0.966 342 R CB -0.046 30.261 30.300 0.012 0.000 0.861 342 R HN 0.922 nan 8.270 nan 0.000 0.433 343 S N -1.068 114.636 115.700 0.006 0.000 2.568 343 S HA 0.207 4.683 4.470 0.011 0.000 0.293 343 S C 0.600 175.201 174.600 0.003 0.000 1.089 343 S CA -0.984 57.219 58.200 0.005 0.000 0.945 343 S CB 2.138 65.340 63.200 0.004 0.000 1.077 343 S HN 0.399 nan 8.310 nan 0.000 0.485 344 R N 1.333 121.834 120.500 0.003 0.000 2.185 344 R HA -0.142 4.204 4.340 0.011 0.000 0.247 344 R C 1.647 177.947 176.300 -0.000 0.000 1.159 344 R CA 1.401 57.501 56.100 0.001 0.000 0.988 344 R CB -0.472 29.829 30.300 0.001 0.000 0.871 344 R HN 0.664 nan 8.270 nan 0.000 0.458 345 R N 0.671 121.171 120.500 -0.000 0.000 2.062 345 R HA -0.022 4.324 4.340 0.011 0.000 0.229 345 R C 2.435 178.733 176.300 -0.003 0.000 1.128 345 R CA 1.495 57.594 56.100 -0.001 0.000 0.960 345 R CB -0.417 29.883 30.300 -0.000 0.000 0.855 345 R HN 0.081 nan 8.270 nan 0.000 0.432 346 V N 1.806 121.719 119.914 -0.002 0.000 2.295 346 V HA -0.248 3.879 4.120 0.011 0.000 0.246 346 V C 2.355 178.444 176.094 -0.008 0.000 1.049 346 V CA 1.748 64.044 62.300 -0.005 0.000 1.024 346 V CB -0.433 31.388 31.823 -0.004 0.000 0.648 346 V HN 0.260 nan 8.190 nan 0.000 0.447 347 I N 0.296 120.862 120.570 -0.006 0.000 2.194 347 I HA -0.299 3.877 4.170 0.011 0.000 0.246 347 I C 2.211 178.324 176.117 -0.008 0.000 1.093 347 I CA 1.831 63.127 61.300 -0.007 0.000 1.355 347 I CB -0.463 37.535 38.000 -0.003 0.000 1.046 347 I HN 0.348 nan 8.210 nan 0.000 0.413 348 D N 0.505 120.901 120.400 -0.006 0.000 2.183 348 D HA -0.065 4.582 4.640 0.011 0.000 0.203 348 D C 2.226 178.521 176.300 -0.007 0.000 0.969 348 D CA 1.086 55.083 54.000 -0.006 0.000 0.842 348 D CB -0.086 40.711 40.800 -0.004 0.000 0.957 348 D HN 0.348 nan 8.370 nan 0.000 0.484 349 I N 0.497 121.063 120.570 -0.008 0.000 2.202 349 I HA -0.216 3.960 4.170 0.011 0.000 0.242 349 I C 2.320 178.429 176.117 -0.013 0.000 1.091 349 I CA 0.687 61.982 61.300 -0.009 0.000 1.368 349 I CB -0.092 37.903 38.000 -0.009 0.000 1.058 349 I HN -0.045 nan 8.210 nan 0.000 0.410 350 L N 0.449 121.662 121.223 -0.016 0.000 2.131 350 L HA -0.188 4.158 4.340 0.011 0.000 0.210 350 L C 2.706 179.565 176.870 -0.018 0.000 1.092 350 L CA 1.279 56.105 54.840 -0.022 0.000 0.759 350 L CB -0.584 41.458 42.059 -0.029 0.000 0.903 350 L HN 0.284 nan 8.230 nan 0.000 0.435 351 R N 0.279 120.771 120.500 -0.014 0.000 2.119 351 R HA 0.179 4.526 4.340 0.011 0.000 0.222 351 R C 1.091 177.386 176.300 -0.010 0.000 1.088 351 R CA 0.640 56.733 56.100 -0.011 0.000 0.984 351 R CB -0.448 29.847 30.300 -0.008 0.000 0.884 351 R HN 0.345 nan 8.270 nan 0.000 0.447 352 G N 0.000 108.795 108.800 -0.009 0.000 5.446 352 G HA2 0.000 3.966 3.960 0.011 0.000 0.244 352 G HA3 0.000 3.966 3.960 0.011 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