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 3h4m_1_C DATA FIRST_RESID 158 DATA SEQUENCE AMEVDERPNV RYEDIGGLEK QMQEIREVVE LPLKHPELFE KVGIEPPKGI DATA SEQUENCE LLYGPPGTGK TLLAKAVATE TNATFIRVVG SELVKKFIGE GASLVKDIFK DATA SEQUENCE LAKEKAPSII FIDEIDAIAA KRTDALTGGD REVQRTLMQL LAEMDGFDAR DATA SEQUENCE GDVKIIGATN RPDILDPAIL RPGRFDRIIE VPAPDEKGRL EILKIHTRKM DATA SEQUENCE NLAEDVNLEE IAKMTEGCVG AELKAICTEA GMNAIRELRD YVTMDDFRKA DATA SEQUENCE VEKIMEKKKV K 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 158 A HA 0.000 nan 4.320 nan 0.000 0.244 158 A C 0.000 177.585 177.584 0.001 0.000 1.274 158 A CA 0.000 52.039 52.037 0.004 0.000 0.836 158 A CB 0.000 19.007 19.000 0.012 0.000 0.831 159 M N -0.130 119.468 119.600 -0.003 0.000 2.386 159 M HA 0.699 5.179 4.480 0.000 0.000 0.293 159 M C -0.874 175.430 176.300 0.007 0.000 1.120 159 M CA -0.162 55.135 55.300 -0.006 0.000 0.909 159 M CB 1.878 34.458 32.600 -0.034 0.000 1.661 159 M HN 0.451 nan 8.290 nan 0.000 0.452 160 E N 2.318 122.536 120.200 0.030 0.000 1.936 160 E HA 0.370 4.720 4.350 0.000 0.000 0.267 160 E C -0.827 175.810 176.600 0.062 0.000 1.076 160 E CA -0.496 55.939 56.400 0.058 0.000 0.870 160 E CB 1.083 30.845 29.700 0.105 0.000 1.093 160 E HN 0.564 nan 8.360 nan 0.000 0.411 161 V N 2.971 122.907 119.914 0.037 0.000 2.715 161 V HA 0.030 4.150 4.120 0.000 0.000 0.299 161 V C 0.124 176.266 176.094 0.080 0.000 1.054 161 V CA 0.351 62.675 62.300 0.041 0.000 1.077 161 V CB 1.289 33.119 31.823 0.011 0.000 0.972 161 V HN 0.605 nan 8.190 nan 0.000 0.484 162 D N 2.722 123.192 120.400 0.117 0.000 2.319 162 D HA 0.190 4.830 4.640 0.000 0.000 0.237 162 D C -0.109 176.245 176.300 0.090 0.000 1.353 162 D CA -0.504 53.559 54.000 0.105 0.000 0.992 162 D CB 0.852 41.731 40.800 0.131 0.000 1.368 162 D HN 0.573 nan 8.370 nan 0.000 0.564 163 E N 1.955 122.184 120.200 0.048 0.000 2.458 163 E HA -0.018 4.333 4.350 0.000 0.000 0.264 163 E C 0.442 177.055 176.600 0.022 0.000 1.097 163 E CA -0.188 56.232 56.400 0.033 0.000 0.973 163 E CB 0.367 30.076 29.700 0.016 0.000 0.963 163 E HN 0.528 nan 8.360 nan 0.000 0.451 164 R N 0.430 120.938 120.500 0.014 0.000 4.209 164 R HA -0.138 4.203 4.340 0.000 0.000 0.120 164 R C -2.095 174.184 176.300 -0.035 0.000 0.331 164 R CA -0.119 55.975 56.100 -0.010 0.000 0.776 164 R CB -1.385 28.905 30.300 -0.016 0.000 1.228 164 R HN 0.266 nan 8.270 nan 0.000 0.322 165 P HA 0.043 nan 4.420 nan 0.000 0.302 165 P C -0.691 176.529 177.300 -0.134 0.000 1.301 165 P CA -0.415 62.611 63.100 -0.123 0.000 0.745 165 P CB 0.586 32.143 31.700 -0.239 0.000 1.331 166 N N -1.030 117.575 118.700 -0.159 0.000 2.711 166 N HA 0.287 5.028 4.740 0.000 0.000 0.263 166 N C -1.641 173.773 175.510 -0.160 0.000 1.667 166 N CA -0.172 52.795 53.050 -0.138 0.000 0.785 166 N CB 0.617 39.046 38.487 -0.097 0.000 1.231 166 N HN -0.006 nan 8.380 nan 0.000 0.503 167 V N 2.483 122.272 119.914 -0.208 0.000 2.326 167 V HA 0.401 4.521 4.120 0.000 0.000 0.281 167 V C 0.345 176.284 176.094 -0.258 0.000 1.015 167 V CA -0.654 61.514 62.300 -0.219 0.000 0.823 167 V CB 1.102 32.774 31.823 -0.253 0.000 1.009 167 V HN 0.347 nan 8.190 nan 0.000 0.436 168 R N 3.036 123.423 120.500 -0.189 0.000 2.543 168 R HA 0.247 4.587 4.340 0.000 0.000 0.277 168 R C 0.479 176.692 176.300 -0.145 0.000 1.074 168 R CA -0.310 55.685 56.100 -0.175 0.000 1.076 168 R CB 0.657 30.909 30.300 -0.079 0.000 0.993 168 R HN 0.628 nan 8.270 nan 0.000 0.459 169 Y N 1.566 121.843 120.300 -0.039 0.000 2.151 169 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 169 Y C 1.947 177.824 175.900 -0.038 0.000 1.166 169 Y CA 1.467 59.547 58.100 -0.033 0.000 1.163 169 Y CB -0.286 38.163 38.460 -0.019 0.000 0.974 169 Y HN 0.638 nan 8.280 nan 0.000 0.511 170 E N 0.147 120.417 120.200 0.116 0.000 2.200 170 E HA -0.240 4.111 4.350 0.000 0.000 0.211 170 E C 1.498 178.094 176.600 -0.006 0.000 1.048 170 E CA 1.959 58.381 56.400 0.037 0.000 0.851 170 E CB -0.387 29.317 29.700 0.007 0.000 0.747 170 E HN 0.502 nan 8.360 nan 0.000 0.462 171 D N -0.773 119.607 120.400 -0.034 0.000 2.347 171 D HA 0.031 4.672 4.640 0.000 0.000 0.213 171 D C 0.275 176.530 176.300 -0.074 0.000 0.985 171 D CA 0.290 54.235 54.000 -0.092 0.000 0.879 171 D CB 0.137 40.865 40.800 -0.119 0.000 0.919 171 D HN 0.231 nan 8.370 nan 0.000 0.526 172 I N 1.216 121.780 120.570 -0.010 0.000 2.312 172 I HA 0.315 4.485 4.170 0.000 0.000 0.291 172 I C 0.888 177.017 176.117 0.020 0.000 1.031 172 I CA -0.448 60.861 61.300 0.016 0.000 1.293 172 I CB 1.605 39.635 38.000 0.051 0.000 1.403 172 I HN -0.203 nan 8.210 nan 0.000 0.484 173 G N 2.976 111.787 108.800 0.018 0.000 2.417 173 G HA2 0.511 4.471 3.960 0.000 0.000 0.334 173 G HA3 0.511 4.471 3.960 0.000 0.000 0.334 173 G C 0.645 175.559 174.900 0.022 0.000 1.150 173 G CA -0.160 44.950 45.100 0.017 0.000 0.923 173 G HN 0.960 nan 8.290 nan 0.000 0.485 174 G N -0.403 108.405 108.800 0.014 0.000 2.148 174 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 174 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 174 G C 0.565 175.470 174.900 0.009 0.000 0.981 174 G CA 0.576 45.682 45.100 0.011 0.000 0.670 174 G HN 0.865 nan 8.290 nan 0.000 0.528 175 L N 0.761 121.991 121.223 0.011 0.000 3.218 175 L HA 0.218 4.558 4.340 0.000 0.000 0.279 175 L C 2.059 178.929 176.870 0.001 0.000 1.287 175 L CA 0.028 54.873 54.840 0.009 0.000 1.024 175 L CB -0.099 41.973 42.059 0.020 0.000 1.409 175 L HN 0.345 nan 8.230 nan 0.000 0.580 176 E N 1.070 121.267 120.200 -0.005 0.000 2.103 176 E HA -0.338 4.013 4.350 0.000 0.000 0.229 176 E C 1.234 177.821 176.600 -0.022 0.000 1.061 176 E CA 1.777 58.168 56.400 -0.015 0.000 0.916 176 E CB -0.305 29.387 29.700 -0.014 0.000 0.806 176 E HN 0.498 nan 8.360 nan 0.000 0.489 177 K N 0.621 121.011 120.400 -0.015 0.000 2.025 177 K HA -0.116 4.205 4.320 0.000 0.000 0.207 177 K C 2.499 179.092 176.600 -0.011 0.000 1.049 177 K CA 1.497 57.775 56.287 -0.015 0.000 0.933 177 K CB -0.193 32.301 32.500 -0.010 0.000 0.714 177 K HN 0.309 nan 8.250 nan 0.000 0.438 178 Q N 1.039 120.835 119.800 -0.007 0.000 2.084 178 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 178 Q C 2.045 178.050 176.000 0.009 0.000 0.978 178 Q CA 1.286 57.090 55.803 0.001 0.000 0.844 178 Q CB -0.580 28.156 28.738 -0.003 0.000 0.898 178 Q HN 0.339 nan 8.270 nan 0.000 0.426 179 M N 0.577 120.179 119.600 0.003 0.000 2.267 179 M HA -0.229 4.251 4.480 0.000 0.000 0.263 179 M C 2.155 178.414 176.300 -0.068 0.000 1.063 179 M CA 2.094 57.391 55.300 -0.005 0.000 1.090 179 M CB 0.067 32.664 32.600 -0.006 0.000 1.392 179 M HN 0.273 nan 8.290 nan 0.000 0.422 180 Q N 0.464 120.227 119.800 -0.062 0.000 2.089 180 Q HA -0.152 4.189 4.340 0.000 0.000 0.195 180 Q C 1.720 177.703 176.000 -0.028 0.000 0.963 180 Q CA 1.973 57.733 55.803 -0.071 0.000 0.834 180 Q CB -0.409 28.295 28.738 -0.056 0.000 0.906 180 Q HN 0.571 nan 8.270 nan 0.000 0.452 181 E N -0.078 120.119 120.200 -0.005 0.000 2.118 181 E HA -0.200 4.150 4.350 0.000 0.000 0.195 181 E C 1.913 178.535 176.600 0.036 0.000 0.992 181 E CA 1.306 57.717 56.400 0.018 0.000 0.804 181 E CB -0.221 29.493 29.700 0.022 0.000 0.741 181 E HN 0.591 nan 8.360 nan 0.000 0.458 182 I N 0.089 120.682 120.570 0.039 0.000 2.439 182 I HA -0.195 3.975 4.170 0.000 0.000 0.251 182 I C 2.478 178.635 176.117 0.068 0.000 1.139 182 I CA 0.742 62.081 61.300 0.065 0.000 1.438 182 I CB -0.011 38.042 38.000 0.088 0.000 1.085 182 I HN 0.046 nan 8.210 nan 0.000 0.427 183 R N 0.884 121.404 120.500 0.032 0.000 2.115 183 R HA -0.150 4.190 4.340 0.000 0.000 0.226 183 R C 1.792 178.126 176.300 0.057 0.000 1.100 183 R CA 1.469 57.584 56.100 0.026 0.000 0.980 183 R CB 0.013 30.251 30.300 -0.102 0.000 0.875 183 R HN 0.548 nan 8.270 nan 0.000 0.445 184 E N -0.783 119.449 120.200 0.053 0.000 2.476 184 E HA -0.008 4.342 4.350 0.000 0.000 0.191 184 E C 0.784 177.470 176.600 0.143 0.000 1.064 184 E CA 0.281 56.734 56.400 0.088 0.000 0.866 184 E CB 0.746 30.477 29.700 0.052 0.000 0.952 184 E HN 0.087 nan 8.360 nan 0.000 0.492 185 V N 0.029 120.012 119.914 0.114 0.000 3.368 185 V HA 0.014 4.134 4.120 0.000 0.000 0.255 185 V C 1.234 177.354 176.094 0.043 0.000 1.466 185 V CA 0.637 62.995 62.300 0.097 0.000 1.095 185 V CB 1.620 33.487 31.823 0.073 0.000 0.899 185 V HN 0.380 nan 8.190 nan 0.000 0.440 186 V N -2.294 117.654 119.914 0.057 0.000 3.480 186 V HA 0.313 4.433 4.120 0.000 0.000 0.263 186 V C 1.535 177.667 176.094 0.063 0.000 1.442 186 V CA 1.182 63.503 62.300 0.035 0.000 1.053 186 V CB 1.160 33.011 31.823 0.046 0.000 0.846 186 V HN 0.399 nan 8.190 nan 0.000 0.440 187 E N -0.019 120.241 120.200 0.100 0.000 2.042 187 E HA -0.081 4.270 4.350 0.000 0.000 0.189 187 E C 2.074 178.749 176.600 0.125 0.000 0.974 187 E CA 1.296 57.767 56.400 0.119 0.000 0.806 187 E CB 0.047 29.835 29.700 0.147 0.000 0.769 187 E HN 0.472 nan 8.360 nan 0.000 0.451 188 L N 1.529 122.853 121.223 0.169 0.000 1.990 188 L HA -0.154 4.186 4.340 0.000 0.000 0.213 188 L C -0.994 176.058 176.870 0.304 0.000 1.072 188 L CA 2.114 57.116 54.840 0.270 0.000 0.755 188 L CB -1.497 40.755 42.059 0.323 0.000 0.889 188 L HN 0.114 nan 8.230 nan 0.000 0.432 189 P HA -0.100 nan 4.420 nan 0.000 0.230 189 P C 1.694 178.971 177.300 -0.038 0.000 1.158 189 P CA 0.777 63.819 63.100 -0.097 0.000 0.769 189 P CB 0.139 31.548 31.700 -0.484 0.000 0.807 190 L N -0.986 120.241 121.223 0.007 0.000 2.298 190 L HA 0.156 4.496 4.340 0.000 0.000 0.209 190 L C 1.966 178.820 176.870 -0.027 0.000 1.084 190 L CA 1.706 56.540 54.840 -0.008 0.000 0.816 190 L CB -0.611 41.453 42.059 0.009 0.000 0.967 190 L HN -0.232 nan 8.230 nan 0.000 0.460 191 K N -1.541 118.842 120.400 -0.028 0.000 2.186 191 K HA 0.070 4.390 4.320 0.000 0.000 0.202 191 K C -0.053 176.253 176.600 -0.490 0.000 1.052 191 K CA 0.658 56.814 56.287 -0.217 0.000 0.965 191 K CB 0.231 32.640 32.500 -0.151 0.000 0.746 191 K HN 0.258 nan 8.250 nan 0.000 0.457 192 H N -0.550 118.591 119.070 0.119 0.000 2.429 192 H HA 0.162 4.718 4.556 0.000 0.000 0.231 192 H C -2.311 173.137 175.328 0.201 0.000 1.416 192 H CA -1.690 54.437 56.048 0.133 0.000 1.443 192 H CB 1.346 31.177 29.762 0.115 0.000 1.591 192 H HN 0.040 nan 8.280 nan 0.000 0.507 193 P HA -0.121 nan 4.420 nan 0.000 0.219 193 P C 1.129 178.542 177.300 0.189 0.000 1.150 193 P CA 1.082 64.274 63.100 0.153 0.000 0.814 193 P CB 0.591 32.319 31.700 0.047 0.000 0.787 194 E N -0.173 120.123 120.200 0.159 0.000 2.150 194 E HA -0.137 4.213 4.350 0.000 0.000 0.193 194 E C 1.871 178.545 176.600 0.123 0.000 0.985 194 E CA 0.609 57.082 56.400 0.121 0.000 0.814 194 E CB -1.442 28.317 29.700 0.099 0.000 0.752 194 E HN 0.177 nan 8.360 nan 0.000 0.466 195 L N -0.149 121.165 121.223 0.151 0.000 2.046 195 L HA -0.046 4.294 4.340 0.000 0.000 0.208 195 L C 1.881 178.747 176.870 -0.007 0.000 1.077 195 L CA 1.652 56.517 54.840 0.040 0.000 0.747 195 L CB -0.482 41.569 42.059 -0.015 0.000 0.896 195 L HN 0.027 nan 8.230 nan 0.000 0.432 196 F N 0.394 120.362 119.950 0.030 0.000 2.171 196 F HA -0.172 4.355 4.527 0.000 0.000 0.300 196 F C 2.596 178.401 175.800 0.007 0.000 1.090 196 F CA 1.796 59.805 58.000 0.016 0.000 1.293 196 F CB -0.336 38.674 39.000 0.016 0.000 1.013 196 F HN 0.271 nan 8.300 nan 0.000 0.486 197 E N 0.463 120.773 120.200 0.184 0.000 2.031 197 E HA -0.238 4.112 4.350 0.000 0.000 0.193 197 E C 2.090 178.722 176.600 0.054 0.000 0.994 197 E CA 1.407 57.867 56.400 0.100 0.000 0.800 197 E CB 0.043 29.788 29.700 0.074 0.000 0.752 197 E HN 0.142 nan 8.360 nan 0.000 0.447 198 K N -0.166 120.254 120.400 0.034 0.000 2.063 198 K HA -0.130 4.191 4.320 0.000 0.000 0.208 198 K C 1.989 178.584 176.600 -0.007 0.000 1.048 198 K CA 1.284 57.576 56.287 0.007 0.000 0.928 198 K CB -0.317 32.180 32.500 -0.006 0.000 0.713 198 K HN 0.025 nan 8.250 nan 0.000 0.442 199 V N -0.522 119.376 119.914 -0.027 0.000 2.407 199 V HA -0.124 3.996 4.120 0.000 0.000 0.248 199 V C 1.438 177.529 176.094 -0.005 0.000 1.055 199 V CA 1.790 64.064 62.300 -0.044 0.000 1.049 199 V CB -0.726 31.027 31.823 -0.117 0.000 0.662 199 V HN 0.673 nan 8.190 nan 0.000 0.455 200 G N 0.589 109.406 108.800 0.029 0.000 2.131 200 G HA2 -0.196 3.765 3.960 0.000 0.000 0.201 200 G HA3 -0.196 3.765 3.960 0.000 0.000 0.201 200 G C -0.033 174.902 174.900 0.059 0.000 1.000 200 G CA 0.073 45.197 45.100 0.040 0.000 0.680 200 G HN 0.811 nan 8.290 nan 0.000 0.514 201 I N -3.115 117.519 120.570 0.107 0.000 2.608 201 I HA 0.839 5.009 4.170 0.000 0.000 0.295 201 I C -0.242 175.988 176.117 0.189 0.000 1.049 201 I CA -1.378 60.002 61.300 0.132 0.000 1.063 201 I CB 1.941 40.026 38.000 0.142 0.000 1.248 201 I HN -0.025 nan 8.210 nan 0.000 0.424 202 E N 5.971 126.229 120.200 0.096 0.000 2.259 202 E HA 0.385 4.735 4.350 0.000 0.000 0.281 202 E C -2.182 174.391 176.600 -0.044 0.000 1.027 202 E CA -1.839 54.573 56.400 0.020 0.000 0.838 202 E CB 1.027 30.715 29.700 -0.019 0.000 1.066 202 E HN 0.502 nan 8.360 nan 0.000 0.401 203 P HA 0.056 nan 4.420 nan 0.000 0.270 203 P C -2.607 174.577 177.300 -0.194 0.000 1.227 203 P CA -1.051 61.804 63.100 -0.408 0.000 0.788 203 P CB -0.408 30.918 31.700 -0.623 0.000 0.926 204 P HA 0.207 nan 4.420 nan 0.000 0.275 204 P C 0.706 177.919 177.300 -0.146 0.000 1.228 204 P CA -0.144 62.890 63.100 -0.111 0.000 0.786 204 P CB 0.807 32.462 31.700 -0.074 0.000 0.927 205 K N 0.872 121.183 120.400 -0.148 0.000 2.005 205 K HA 0.106 4.426 4.320 0.000 0.000 0.206 205 K C 1.126 177.586 176.600 -0.232 0.000 1.044 205 K CA 1.141 57.331 56.287 -0.163 0.000 0.942 205 K CB -0.336 32.078 32.500 -0.143 0.000 0.727 205 K HN 0.623 nan 8.250 nan 0.000 0.439 206 G N 1.385 109.961 108.800 -0.375 0.000 2.566 206 G HA2 0.541 4.501 3.960 0.000 0.000 0.311 206 G HA3 0.541 4.501 3.960 0.000 0.000 0.311 206 G C -1.013 173.553 174.900 -0.556 0.000 1.322 206 G CA -0.662 44.020 45.100 -0.697 0.000 0.969 206 G HN 0.237 nan 8.290 nan 0.000 0.490 207 I N 0.258 120.655 120.570 -0.288 0.000 2.797 207 I HA 0.911 5.082 4.170 0.000 0.000 0.307 207 I C -1.478 174.805 176.117 0.277 0.000 1.033 207 I CA -1.365 59.948 61.300 0.022 0.000 1.071 207 I CB 2.323 40.356 38.000 0.055 0.000 1.255 207 I HN 0.414 nan 8.210 nan 0.000 0.445 208 L N 5.556 126.985 121.223 0.344 0.000 2.386 208 L HA 0.663 5.003 4.340 0.000 0.000 0.271 208 L C -1.877 175.144 176.870 0.253 0.000 0.993 208 L CA -0.487 54.569 54.840 0.361 0.000 0.819 208 L CB 1.747 44.015 42.059 0.347 0.000 1.294 208 L HN 0.638 nan 8.230 nan 0.000 0.414 209 L N 5.979 127.333 121.223 0.218 0.000 2.319 209 L HA 0.532 4.872 4.340 0.000 0.000 0.281 209 L C -1.071 175.924 176.870 0.209 0.000 1.005 209 L CA -0.305 54.648 54.840 0.187 0.000 0.828 209 L CB 1.221 43.400 42.059 0.201 0.000 1.227 209 L HN 0.659 nan 8.230 nan 0.000 0.415 210 Y N 1.769 122.111 120.300 0.069 0.000 2.446 210 Y HA 0.985 5.535 4.550 0.000 0.000 0.345 210 Y C 0.075 176.006 175.900 0.051 0.000 0.984 210 Y CA -1.016 57.113 58.100 0.049 0.000 1.058 210 Y CB 2.160 40.638 38.460 0.030 0.000 1.220 210 Y HN 0.719 nan 8.280 nan 0.000 0.455 211 G N 2.425 111.329 108.800 0.174 0.000 2.339 211 G HA2 0.335 4.295 3.960 0.000 0.000 0.302 211 G HA3 0.335 4.295 3.960 0.000 0.000 0.302 211 G C -3.498 171.462 174.900 0.099 0.000 1.425 211 G CA -1.282 43.873 45.100 0.092 0.000 0.899 211 G HN 0.530 nan 8.290 nan 0.000 0.619 212 P HA 0.250 nan 4.420 nan 0.000 0.270 212 P C -2.444 174.894 177.300 0.063 0.000 1.227 212 P CA -0.724 62.414 63.100 0.064 0.000 0.788 212 P CB 0.018 31.748 31.700 0.050 0.000 0.926 213 P HA 0.098 nan 4.420 nan 0.000 0.276 213 P C 0.428 177.760 177.300 0.055 0.000 1.244 213 P CA 0.348 63.486 63.100 0.064 0.000 0.801 213 P CB 0.145 31.879 31.700 0.057 0.000 1.006 214 G N 0.935 109.771 108.800 0.060 0.000 2.256 214 G HA2 -0.200 3.760 3.960 0.000 0.000 0.272 214 G HA3 -0.200 3.760 3.960 0.000 0.000 0.272 214 G C 0.465 175.390 174.900 0.042 0.000 1.076 214 G CA 0.493 45.620 45.100 0.045 0.000 0.882 214 G HN 0.555 nan 8.290 nan 0.000 0.497 215 T N -1.561 113.024 114.554 0.051 0.000 2.969 215 T HA 0.470 4.820 4.350 0.000 0.000 0.250 215 T C 1.821 176.550 174.700 0.048 0.000 1.021 215 T CA 1.150 63.277 62.100 0.045 0.000 1.003 215 T CB 0.828 69.719 68.868 0.039 0.000 1.040 215 T HN 1.937 nan 8.240 nan 0.000 0.492 216 G N 1.780 110.611 108.800 0.052 0.000 2.148 216 G HA2 -0.145 3.815 3.960 0.000 0.000 0.120 216 G HA3 -0.145 3.815 3.960 0.000 0.000 0.120 216 G C 0.683 175.611 174.900 0.046 0.000 1.034 216 G CA 0.053 45.175 45.100 0.037 0.000 0.710 216 G HN 0.343 nan 8.290 nan 0.000 0.495 217 K N -0.058 120.402 120.400 0.100 0.000 2.032 217 K HA -0.102 4.218 4.320 0.000 0.000 0.209 217 K C 2.569 179.207 176.600 0.064 0.000 1.048 217 K CA 2.108 58.508 56.287 0.188 0.000 0.927 217 K CB -0.244 32.447 32.500 0.319 0.000 0.712 217 K HN 0.362 nan 8.250 nan 0.000 0.441 218 T N 1.984 116.489 114.554 -0.082 0.000 2.777 218 T HA -0.050 4.300 4.350 0.000 0.000 0.266 218 T C 1.864 176.339 174.700 -0.374 0.000 1.040 218 T CA 0.786 62.559 62.100 -0.545 0.000 1.141 218 T CB -0.174 68.531 68.868 -0.272 0.000 0.868 218 T HN 0.084 nan 8.240 nan 0.000 0.444 219 L N 0.429 121.539 121.223 -0.188 0.000 2.043 219 L HA -0.111 4.229 4.340 0.000 0.000 0.212 219 L C 2.519 179.304 176.870 -0.141 0.000 1.075 219 L CA 1.395 56.137 54.840 -0.164 0.000 0.752 219 L CB -0.738 41.278 42.059 -0.072 0.000 0.891 219 L HN 0.297 nan 8.230 nan 0.000 0.432 220 L N -0.406 120.780 121.223 -0.061 0.000 1.976 220 L HA -0.197 4.143 4.340 0.000 0.000 0.209 220 L C 2.913 179.784 176.870 0.001 0.000 1.071 220 L CA 1.326 56.177 54.840 0.018 0.000 0.746 220 L CB -0.771 41.338 42.059 0.084 0.000 0.890 220 L HN 0.220 nan 8.230 nan 0.000 0.432 221 A N 0.074 122.887 122.820 -0.011 0.000 1.940 221 A HA -0.293 4.027 4.320 0.000 0.000 0.221 221 A C 2.305 179.942 177.584 0.088 0.000 1.190 221 A CA 2.241 54.340 52.037 0.104 0.000 0.647 221 A CB -0.510 18.494 19.000 0.007 0.000 0.821 221 A HN 0.404 nan 8.150 nan 0.000 0.457 222 K N -0.838 119.385 120.400 -0.295 0.000 2.103 222 K HA 0.083 4.403 4.320 0.000 0.000 0.204 222 K C 2.343 178.753 176.600 -0.318 0.000 1.052 222 K CA 0.876 56.819 56.287 -0.572 0.000 0.945 222 K CB -0.283 31.723 32.500 -0.822 0.000 0.722 222 K HN 0.452 nan 8.250 nan 0.000 0.443 223 A N 1.320 123.974 122.820 -0.278 0.000 1.933 223 A HA -0.112 4.208 4.320 0.000 0.000 0.218 223 A C 2.387 179.707 177.584 -0.440 0.000 1.175 223 A CA 1.320 53.103 52.037 -0.423 0.000 0.628 223 A CB -0.586 18.145 19.000 -0.447 0.000 0.814 223 A HN 0.047 nan 8.150 nan 0.000 0.444 224 V N -0.211 119.626 119.914 -0.129 0.000 2.270 224 V HA -0.205 3.915 4.120 0.000 0.000 0.245 224 V C 3.050 179.156 176.094 0.019 0.000 1.043 224 V CA 1.831 64.156 62.300 0.043 0.000 1.014 224 V CB -1.271 30.642 31.823 0.150 0.000 0.645 224 V HN 0.593 nan 8.190 nan 0.000 0.447 225 A N -0.475 122.372 122.820 0.045 0.000 2.024 225 A HA -0.242 4.078 4.320 0.000 0.000 0.220 225 A C 2.358 179.938 177.584 -0.007 0.000 1.164 225 A CA 2.533 54.613 52.037 0.072 0.000 0.643 225 A CB -0.841 18.286 19.000 0.211 0.000 0.806 225 A HN 0.526 nan 8.150 nan 0.000 0.451 226 T N -0.876 113.621 114.554 -0.094 0.000 2.732 226 T HA -0.081 4.269 4.350 0.000 0.000 0.261 226 T C 1.897 176.540 174.700 -0.096 0.000 1.040 226 T CA 1.591 63.617 62.100 -0.124 0.000 1.145 226 T CB -0.181 68.563 68.868 -0.206 0.000 0.866 226 T HN 0.605 nan 8.240 nan 0.000 0.427 227 E N 1.058 121.189 120.200 -0.116 0.000 2.265 227 E HA -0.088 4.262 4.350 0.000 0.000 0.196 227 E C 1.889 178.504 176.600 0.026 0.000 0.996 227 E CA 1.289 57.677 56.400 -0.020 0.000 0.832 227 E CB -0.088 29.669 29.700 0.095 0.000 0.756 227 E HN 0.625 nan 8.360 nan 0.000 0.491 228 T N -3.312 111.254 114.554 0.020 0.000 3.085 228 T HA 0.157 4.508 4.350 0.000 0.000 0.264 228 T C 0.071 174.779 174.700 0.013 0.000 1.019 228 T CA 0.103 62.218 62.100 0.025 0.000 0.910 228 T CB -0.519 68.372 68.868 0.039 0.000 1.059 228 T HN 0.141 nan 8.240 nan 0.000 0.542 229 N N 1.442 120.144 118.700 0.004 0.000 2.708 229 N HA -0.146 4.594 4.740 0.000 0.000 0.251 229 N C -0.015 175.505 175.510 0.016 0.000 1.017 229 N CA 0.728 53.781 53.050 0.004 0.000 0.742 229 N CB -1.484 37.003 38.487 0.001 0.000 0.943 229 N HN 0.888 nan 8.380 nan 0.000 0.539 230 A N -0.605 122.233 122.820 0.030 0.000 2.282 230 A HA 0.665 4.985 4.320 0.000 0.000 0.319 230 A C 0.560 178.181 177.584 0.062 0.000 1.121 230 A CA -0.420 51.642 52.037 0.042 0.000 0.836 230 A CB 0.740 19.769 19.000 0.049 0.000 1.146 230 A HN 0.182 nan 8.150 nan 0.000 0.494 231 T N 1.684 116.271 114.554 0.055 0.000 2.814 231 T HA 0.330 4.680 4.350 0.000 0.000 0.297 231 T C -0.449 174.312 174.700 0.102 0.000 0.956 231 T CA 0.410 62.551 62.100 0.068 0.000 1.123 231 T CB -0.168 68.720 68.868 0.033 0.000 0.902 231 T HN 0.383 nan 8.240 nan 0.000 0.528 232 F N 4.351 124.291 119.950 -0.016 0.000 2.411 232 F HA 0.561 5.088 4.527 0.000 0.000 0.350 232 F C -0.442 175.358 175.800 0.000 0.000 1.114 232 F CA -1.153 56.840 58.000 -0.011 0.000 1.135 232 F CB 0.368 39.346 39.000 -0.035 0.000 1.120 232 F HN 0.436 nan 8.300 nan 0.000 0.495 233 I N 7.212 127.490 120.570 -0.487 0.000 2.411 233 I HA 0.345 4.515 4.170 0.000 0.000 0.284 233 I C -0.475 175.388 176.117 -0.423 0.000 1.012 233 I CA -0.722 60.390 61.300 -0.314 0.000 1.119 233 I CB 1.560 39.433 38.000 -0.211 0.000 1.261 233 I HN 0.517 nan 8.210 nan 0.000 0.448 234 R N 6.097 126.488 120.500 -0.181 0.000 2.229 234 R HA 0.605 4.945 4.340 0.000 0.000 0.328 234 R C -1.313 174.997 176.300 0.017 0.000 1.009 234 R CA -0.442 55.666 56.100 0.014 0.000 0.864 234 R CB 1.180 31.652 30.300 0.286 0.000 1.085 234 R HN 0.432 nan 8.270 nan 0.000 0.453 235 V N 5.620 125.526 119.914 -0.014 0.000 2.398 235 V HA 0.245 4.365 4.120 0.000 0.000 0.286 235 V C -0.051 176.032 176.094 -0.019 0.000 1.026 235 V CA -0.905 61.371 62.300 -0.041 0.000 0.868 235 V CB 1.636 33.402 31.823 -0.094 0.000 0.982 235 V HN 0.482 nan 8.190 nan 0.000 0.443 236 V N 4.607 124.522 119.914 0.002 0.000 2.389 236 V HA 0.296 4.416 4.120 0.000 0.000 0.264 236 V C 1.564 177.651 176.094 -0.012 0.000 1.049 236 V CA 0.546 62.851 62.300 0.008 0.000 0.932 236 V CB 0.527 32.365 31.823 0.024 0.000 1.011 236 V HN 1.005 nan 8.190 nan 0.000 0.475 237 G N 3.947 112.730 108.800 -0.027 0.000 2.446 237 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 237 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 237 G C 1.610 176.501 174.900 -0.015 0.000 1.168 237 G CA 1.166 46.247 45.100 -0.032 0.000 0.771 237 G HN 0.788 nan 8.290 nan 0.000 0.551 238 S N 0.272 115.968 115.700 -0.007 0.000 2.474 238 S HA 0.025 4.495 4.470 0.000 0.000 0.235 238 S C 1.769 176.374 174.600 0.008 0.000 0.997 238 S CA 1.208 59.409 58.200 0.001 0.000 0.949 238 S CB -0.042 63.161 63.200 0.005 0.000 0.766 238 S HN 0.574 nan 8.310 nan 0.000 0.517 239 E N 0.493 120.697 120.200 0.008 0.000 2.435 239 E HA 0.208 4.558 4.350 0.000 0.000 0.195 239 E C 1.497 178.104 176.600 0.012 0.000 1.029 239 E CA 0.180 56.587 56.400 0.012 0.000 0.865 239 E CB -0.078 29.629 29.700 0.012 0.000 0.833 239 E HN 0.497 nan 8.360 nan 0.000 0.510 240 L N 0.509 121.736 121.223 0.007 0.000 2.477 240 L HA 0.055 4.395 4.340 0.000 0.000 0.220 240 L C 0.445 177.326 176.870 0.019 0.000 1.106 240 L CA 0.008 54.853 54.840 0.009 0.000 0.851 240 L CB 0.808 42.868 42.059 0.003 0.000 0.994 240 L HN -0.108 nan 8.230 nan 0.000 0.462 241 V N 1.730 121.655 119.914 0.019 0.000 2.302 241 V HA 0.003 4.123 4.120 0.000 0.000 0.244 241 V C -0.070 176.048 176.094 0.041 0.000 1.160 241 V CA 0.209 62.524 62.300 0.025 0.000 1.127 241 V CB -0.136 31.696 31.823 0.016 0.000 1.253 241 V HN 0.110 nan 8.190 nan 0.000 0.496 242 K N 4.769 125.206 120.400 0.060 0.000 2.293 242 K HA 0.310 4.630 4.320 0.000 0.000 0.267 242 K C 1.277 177.949 176.600 0.120 0.000 1.010 242 K CA -0.566 55.782 56.287 0.102 0.000 0.875 242 K CB 1.113 33.693 32.500 0.134 0.000 1.106 242 K HN 0.423 nan 8.250 nan 0.000 0.450 243 K N 3.197 123.648 120.400 0.085 0.000 2.442 243 K HA -0.097 4.223 4.320 0.000 0.000 0.199 243 K C 0.291 176.934 176.600 0.073 0.000 1.044 243 K CA 0.485 56.804 56.287 0.052 0.000 0.941 243 K CB -0.398 32.105 32.500 0.005 0.000 0.759 243 K HN 0.345 nan 8.250 nan 0.000 0.472 244 F N 2.134 122.085 119.950 0.001 0.000 2.647 244 F HA -0.060 4.467 4.527 0.000 0.000 0.363 244 F C 0.917 176.718 175.800 0.001 0.000 1.130 244 F CA -0.253 57.747 58.000 0.001 0.000 1.351 244 F CB 0.196 39.197 39.000 0.002 0.000 1.026 244 F HN -0.102 nan 8.300 nan 0.000 0.607 245 I N 4.314 125.092 120.570 0.347 0.000 2.517 245 I HA 0.179 4.349 4.170 0.000 0.000 0.285 245 I C 1.269 177.493 176.117 0.179 0.000 1.106 245 I CA 0.491 61.909 61.300 0.197 0.000 1.402 245 I CB -0.071 38.009 38.000 0.133 0.000 1.399 245 I HN 0.845 nan 8.210 nan 0.000 0.535 246 G N 4.175 113.036 108.800 0.101 0.000 2.205 246 G HA2 -0.319 3.641 3.960 0.000 0.000 0.269 246 G HA3 -0.319 3.641 3.960 0.000 0.000 0.269 246 G C 1.027 175.947 174.900 0.033 0.000 0.977 246 G CA 0.706 45.840 45.100 0.057 0.000 0.652 246 G HN 0.760 nan 8.290 nan 0.000 0.539 247 E N 0.266 120.492 120.200 0.045 0.000 2.415 247 E HA 0.096 4.447 4.350 0.000 0.000 0.197 247 E C 2.520 179.116 176.600 -0.006 0.000 1.007 247 E CA 1.023 57.399 56.400 -0.039 0.000 0.890 247 E CB -0.460 29.121 29.700 -0.198 0.000 0.891 247 E HN 0.446 nan 8.360 nan 0.000 0.496 248 G N 1.251 110.076 108.800 0.041 0.000 2.446 248 G HA2 -0.263 3.698 3.960 0.000 0.000 0.217 248 G HA3 -0.263 3.698 3.960 0.000 0.000 0.217 248 G C 1.601 176.515 174.900 0.024 0.000 1.168 248 G CA 1.127 46.249 45.100 0.037 0.000 0.771 248 G HN 0.341 nan 8.290 nan 0.000 0.551 249 A N -0.009 122.825 122.820 0.024 0.000 2.016 249 A HA 0.208 4.528 4.320 0.000 0.000 0.217 249 A C 2.526 180.123 177.584 0.022 0.000 1.162 249 A CA 1.771 53.824 52.037 0.026 0.000 0.662 249 A CB -0.490 18.525 19.000 0.024 0.000 0.812 249 A HN 0.318 nan 8.150 nan 0.000 0.450 250 S N -0.335 115.367 115.700 0.004 0.000 2.419 250 S HA -0.082 4.389 4.470 0.000 0.000 0.235 250 S C 1.684 176.280 174.600 -0.005 0.000 1.019 250 S CA 1.353 59.547 58.200 -0.010 0.000 0.982 250 S CB -0.409 62.766 63.200 -0.040 0.000 0.789 250 S HN 0.560 nan 8.310 nan 0.000 0.490 251 L N 0.010 121.231 121.223 -0.003 0.000 2.375 251 L HA 0.089 4.430 4.340 0.000 0.000 0.215 251 L C 2.189 179.073 176.870 0.025 0.000 1.108 251 L CA 0.260 55.098 54.840 -0.003 0.000 0.830 251 L CB -0.491 41.559 42.059 -0.015 0.000 0.959 251 L HN 0.148 nan 8.230 nan 0.000 0.457 252 V N 0.589 120.537 119.914 0.056 0.000 2.332 252 V HA -0.311 3.809 4.120 0.000 0.000 0.248 252 V C 2.686 178.906 176.094 0.210 0.000 1.055 252 V CA 1.805 64.182 62.300 0.127 0.000 1.038 252 V CB -0.491 31.429 31.823 0.162 0.000 0.651 252 V HN 0.439 nan 8.190 nan 0.000 0.450 253 K N -0.106 120.378 120.400 0.140 0.000 2.103 253 K HA -0.255 4.065 4.320 0.000 0.000 0.207 253 K C 1.796 178.462 176.600 0.111 0.000 1.048 253 K CA 2.033 58.397 56.287 0.128 0.000 0.930 253 K CB -0.257 32.274 32.500 0.052 0.000 0.716 253 K HN 0.537 nan 8.250 nan 0.000 0.444 254 D N 0.888 121.322 120.400 0.057 0.000 2.097 254 D HA -0.174 4.466 4.640 0.000 0.000 0.195 254 D C 1.985 178.289 176.300 0.006 0.000 0.989 254 D CA 1.101 55.113 54.000 0.019 0.000 0.827 254 D CB -0.377 40.420 40.800 -0.006 0.000 0.966 254 D HN 0.272 nan 8.370 nan 0.000 0.456 255 I N 0.042 120.601 120.570 -0.017 0.000 2.118 255 I HA -0.311 3.859 4.170 0.000 0.000 0.241 255 I C 2.240 178.253 176.117 -0.172 0.000 1.070 255 I CA 1.252 62.470 61.300 -0.137 0.000 1.327 255 I CB -0.320 37.528 38.000 -0.252 0.000 1.034 255 I HN -0.088 nan 8.210 nan 0.000 0.405 256 F N 0.775 120.712 119.950 -0.022 0.000 2.186 256 F HA -0.178 4.349 4.527 0.000 0.000 0.299 256 F C 2.584 178.354 175.800 -0.050 0.000 1.090 256 F CA 1.383 59.371 58.000 -0.021 0.000 1.307 256 F CB -0.445 38.552 39.000 -0.004 0.000 1.019 256 F HN -0.061 nan 8.300 nan 0.000 0.489 257 K N 0.411 120.885 120.400 0.124 0.000 2.059 257 K HA -0.263 4.057 4.320 0.000 0.000 0.212 257 K C 2.091 178.680 176.600 -0.018 0.000 1.050 257 K CA 1.722 58.020 56.287 0.018 0.000 0.927 257 K CB -0.477 32.026 32.500 0.006 0.000 0.714 257 K HN 0.179 nan 8.250 nan 0.000 0.447 258 L N 0.871 122.081 121.223 -0.022 0.000 2.005 258 L HA -0.049 4.291 4.340 0.000 0.000 0.207 258 L C 2.316 179.160 176.870 -0.044 0.000 1.072 258 L CA 2.134 56.950 54.840 -0.040 0.000 0.744 258 L CB -1.113 40.916 42.059 -0.051 0.000 0.895 258 L HN 0.286 nan 8.230 nan 0.000 0.433 259 A N -0.316 122.468 122.820 -0.061 0.000 1.884 259 A HA -0.331 3.989 4.320 0.000 0.000 0.219 259 A C 2.324 179.911 177.584 0.004 0.000 1.197 259 A CA 2.564 54.572 52.037 -0.049 0.000 0.637 259 A CB -0.693 18.249 19.000 -0.098 0.000 0.827 259 A HN 0.543 nan 8.150 nan 0.000 0.450 260 K N -0.647 119.759 120.400 0.009 0.000 2.147 260 K HA -0.127 4.194 4.320 0.000 0.000 0.205 260 K C 2.006 178.561 176.600 -0.074 0.000 1.049 260 K CA 1.496 57.754 56.287 -0.048 0.000 0.936 260 K CB -0.138 32.201 32.500 -0.268 0.000 0.722 260 K HN 0.664 nan 8.250 nan 0.000 0.446 261 E N 0.840 121.000 120.200 -0.065 0.000 2.072 261 E HA -0.094 4.256 4.350 0.000 0.000 0.190 261 E C 0.597 177.184 176.600 -0.022 0.000 0.982 261 E CA 0.908 57.277 56.400 -0.051 0.000 0.803 261 E CB 0.206 29.878 29.700 -0.047 0.000 0.755 261 E HN 0.118 nan 8.360 nan 0.000 0.453 262 K N 0.999 121.391 120.400 -0.014 0.000 3.041 262 K HA 0.274 4.594 4.320 0.000 0.000 0.243 262 K C -0.600 176.008 176.600 0.013 0.000 1.167 262 K CA -0.525 55.761 56.287 -0.002 0.000 1.235 262 K CB 0.854 33.351 32.500 -0.005 0.000 1.205 262 K HN 0.014 nan 8.250 nan 0.000 0.448 263 A N 2.885 125.721 122.820 0.025 0.000 2.462 263 A HA 0.233 4.554 4.320 0.000 0.000 0.243 263 A C -1.844 175.762 177.584 0.037 0.000 1.076 263 A CA -1.037 51.029 52.037 0.048 0.000 0.773 263 A CB -0.187 18.866 19.000 0.088 0.000 1.010 263 A HN 0.194 nan 8.150 nan 0.000 0.493 264 P HA 0.423 nan 4.420 nan 0.000 0.277 264 P C -0.588 176.732 177.300 0.034 0.000 1.240 264 P CA -0.151 62.972 63.100 0.039 0.000 0.798 264 P CB 1.289 33.006 31.700 0.028 0.000 0.979 265 S N 0.865 116.584 115.700 0.033 0.000 2.550 265 S HA 0.578 5.049 4.470 0.000 0.000 0.270 265 S C -0.770 173.835 174.600 0.008 0.000 1.145 265 S CA -0.904 57.307 58.200 0.019 0.000 0.852 265 S CB 1.016 64.214 63.200 -0.002 0.000 1.119 265 S HN 0.233 nan 8.310 nan 0.000 0.465 266 I N 1.995 122.563 120.570 -0.004 0.000 2.359 266 I HA 0.407 4.577 4.170 0.000 0.000 0.294 266 I C -0.466 175.563 176.117 -0.146 0.000 0.987 266 I CA -0.870 60.413 61.300 -0.028 0.000 1.225 266 I CB 1.256 39.284 38.000 0.047 0.000 1.366 266 I HN 0.721 nan 8.210 nan 0.000 0.466 267 I N 6.617 127.111 120.570 -0.127 0.000 2.306 267 I HA 0.181 4.351 4.170 0.000 0.000 0.288 267 I C -0.467 175.580 176.117 -0.117 0.000 1.036 267 I CA -0.465 60.720 61.300 -0.193 0.000 1.221 267 I CB 0.674 38.532 38.000 -0.237 0.000 1.385 267 I HN 0.348 nan 8.210 nan 0.000 0.472 268 F N 8.505 128.229 119.950 -0.377 0.000 2.410 268 F HA 0.567 5.094 4.527 0.000 0.000 0.349 268 F C -0.329 175.387 175.800 -0.140 0.000 1.117 268 F CA -0.637 57.221 58.000 -0.237 0.000 1.104 268 F CB 0.731 39.526 39.000 -0.342 0.000 1.122 268 F HN 0.209 nan 8.300 nan 0.000 0.483 269 I N 5.560 125.772 120.570 -0.596 0.000 2.354 269 I HA 0.202 4.372 4.170 0.000 0.000 0.286 269 I C -0.821 174.889 176.117 -0.677 0.000 1.007 269 I CA -0.765 60.258 61.300 -0.462 0.000 1.167 269 I CB 1.275 39.148 38.000 -0.212 0.000 1.320 269 I HN 0.478 nan 8.210 nan 0.000 0.458 270 D N 7.053 127.179 120.400 -0.456 0.000 2.304 270 D HA 0.094 4.734 4.640 0.000 0.000 0.250 270 D C 0.172 176.401 176.300 -0.118 0.000 1.107 270 D CA 0.252 54.108 54.000 -0.240 0.000 0.885 270 D CB 0.719 41.567 40.800 0.080 0.000 1.192 270 D HN 0.649 nan 8.370 nan 0.000 0.436 271 E N 2.798 122.948 120.200 -0.082 0.000 2.369 271 E HA -0.252 4.098 4.350 0.000 0.000 0.165 271 E C 0.398 176.950 176.600 -0.079 0.000 1.622 271 E CA 0.502 56.870 56.400 -0.054 0.000 0.660 271 E CB -1.941 27.748 29.700 -0.017 0.000 1.085 271 E HN 0.686 nan 8.360 nan 0.000 0.346 272 I N -0.509 119.994 120.570 -0.112 0.000 2.546 272 I HA -0.177 3.993 4.170 0.000 0.000 0.255 272 I C 1.558 177.613 176.117 -0.103 0.000 1.163 272 I CA 1.146 62.372 61.300 -0.123 0.000 1.457 272 I CB -0.452 37.435 38.000 -0.189 0.000 1.092 272 I HN 0.202 nan 8.210 nan 0.000 0.434 273 D N 2.504 122.851 120.400 -0.088 0.000 2.411 273 D HA -0.131 4.509 4.640 0.000 0.000 0.226 273 D C 1.765 178.035 176.300 -0.050 0.000 0.988 273 D CA 1.038 54.996 54.000 -0.070 0.000 0.938 273 D CB -0.222 40.544 40.800 -0.056 0.000 0.883 273 D HN 0.541 nan 8.370 nan 0.000 0.525 274 A N -0.248 122.544 122.820 -0.046 0.000 2.208 274 A HA 0.265 4.585 4.320 0.000 0.000 0.209 274 A C 1.888 179.455 177.584 -0.029 0.000 1.161 274 A CA 0.304 52.323 52.037 -0.031 0.000 0.782 274 A CB -0.194 18.792 19.000 -0.024 0.000 0.816 274 A HN 0.351 nan 8.150 nan 0.000 0.477 275 I N -3.237 117.308 120.570 -0.042 0.000 4.866 275 I HA 0.177 4.347 4.170 0.000 0.000 0.325 275 I C 1.873 177.963 176.117 -0.046 0.000 1.240 275 I CA 0.680 61.959 61.300 -0.034 0.000 1.355 275 I CB 0.250 38.234 38.000 -0.027 0.000 1.395 275 I HN 0.051 nan 8.210 nan 0.000 0.479 276 A N 1.730 124.506 122.820 -0.072 0.000 2.251 276 A HA 0.622 4.942 4.320 0.000 0.000 0.209 276 A C 1.267 178.807 177.584 -0.074 0.000 1.187 276 A CA 0.293 52.276 52.037 -0.089 0.000 0.823 276 A CB -0.579 18.329 19.000 -0.153 0.000 0.846 276 A HN 0.285 nan 8.150 nan 0.000 0.486 277 A N 0.254 123.040 122.820 -0.057 0.000 2.425 277 A HA 0.412 4.732 4.320 0.000 0.000 0.242 277 A C 0.417 177.979 177.584 -0.038 0.000 1.077 277 A CA -0.055 51.954 52.037 -0.047 0.000 0.781 277 A CB 0.106 19.084 19.000 -0.037 0.000 1.020 277 A HN 0.419 nan 8.150 nan 0.000 0.494 278 K N 1.383 121.762 120.400 -0.035 0.000 2.156 278 K HA 0.282 4.603 4.320 0.000 0.000 0.271 278 K C 0.466 177.053 176.600 -0.022 0.000 0.995 278 K CA -0.685 55.586 56.287 -0.027 0.000 0.890 278 K CB 0.639 33.123 32.500 -0.027 0.000 1.073 278 K HN 0.796 nan 8.250 nan 0.000 0.454 279 R N 0.717 121.207 120.500 -0.018 0.000 2.983 279 R HA 0.083 4.423 4.340 0.000 0.000 0.241 279 R C 1.212 177.504 176.300 -0.013 0.000 1.202 279 R CA 0.208 56.299 56.100 -0.014 0.000 1.080 279 R CB 0.133 30.426 30.300 -0.011 0.000 1.019 279 R HN 0.767 nan 8.270 nan 0.000 0.527 280 T N 0.645 115.193 114.554 -0.011 0.000 2.614 280 T HA -0.125 4.225 4.350 0.000 0.000 0.263 280 T C 0.661 175.356 174.700 -0.010 0.000 1.055 280 T CA 1.762 63.855 62.100 -0.010 0.000 1.162 280 T CB -0.144 68.719 68.868 -0.008 0.000 0.863 280 T HN 0.689 nan 8.240 nan 0.000 0.414 281 D N -0.605 119.790 120.400 -0.009 0.000 4.604 281 D HA 0.305 4.946 4.640 0.000 0.000 0.312 281 D C -0.584 175.711 176.300 -0.007 0.000 1.721 281 D CA -0.349 53.647 54.000 -0.008 0.000 0.977 281 D CB 0.481 41.277 40.800 -0.007 0.000 1.490 281 D HN 0.185 nan 8.370 nan 0.000 0.681 282 A N 0.183 123.000 122.820 -0.006 0.000 3.202 282 A HA 0.534 4.855 4.320 0.000 0.000 0.258 282 A C 0.108 177.689 177.584 -0.005 0.000 1.572 282 A CA -0.289 51.745 52.037 -0.005 0.000 1.241 282 A CB -1.277 17.721 19.000 -0.004 0.000 1.127 282 A HN 0.325 nan 8.150 nan 0.000 0.648 283 L N 0.468 121.688 121.223 -0.005 0.000 3.025 283 L HA 0.160 4.500 4.340 0.000 0.000 0.307 283 L C -0.108 176.759 176.870 -0.005 0.000 1.303 283 L CA -0.198 54.639 54.840 -0.005 0.000 0.817 283 L CB 0.931 42.987 42.059 -0.005 0.000 1.227 283 L HN 0.251 nan 8.230 nan 0.000 0.571 284 T N 0.526 115.078 114.554 -0.005 0.000 3.455 284 T HA 0.180 4.530 4.350 0.000 0.000 0.286 284 T C 1.033 175.730 174.700 -0.004 0.000 1.157 284 T CA -0.265 61.832 62.100 -0.004 0.000 1.090 284 T CB 0.275 69.141 68.868 -0.004 0.000 1.112 284 T HN 0.418 nan 8.240 nan 0.000 0.779 285 G N 0.742 109.540 108.800 -0.004 0.000 2.367 285 G HA2 0.424 4.384 3.960 0.000 0.000 0.280 285 G HA3 0.424 4.384 3.960 0.000 0.000 0.280 285 G C 1.127 176.024 174.900 -0.005 0.000 1.175 285 G CA -0.060 45.037 45.100 -0.005 0.000 1.001 285 G HN 0.891 nan 8.290 nan 0.000 0.437 286 G N 3.156 111.953 108.800 -0.004 0.000 3.444 286 G HA2 -0.389 3.571 3.960 0.000 0.000 0.222 286 G HA3 -0.389 3.571 3.960 0.000 0.000 0.222 286 G C 1.173 176.073 174.900 0.000 0.000 1.358 286 G CA 0.739 45.836 45.100 -0.004 0.000 0.880 286 G HN 1.022 nan 8.290 nan 0.000 0.555 287 D N 1.602 122.002 120.400 0.000 0.000 2.346 287 D HA 0.058 4.698 4.640 0.000 0.000 0.248 287 D C 1.669 177.972 176.300 0.005 0.000 1.173 287 D CA 0.468 54.470 54.000 0.004 0.000 0.878 287 D CB -0.275 40.526 40.800 0.002 0.000 0.919 287 D HN 0.597 nan 8.370 nan 0.000 0.513 288 R N 0.559 121.062 120.500 0.005 0.000 2.200 288 R HA -0.193 4.147 4.340 0.000 0.000 0.234 288 R C 1.768 178.074 176.300 0.010 0.000 1.127 288 R CA 1.112 57.215 56.100 0.005 0.000 0.989 288 R CB 0.065 30.367 30.300 0.005 0.000 0.869 288 R HN 0.082 nan 8.270 nan 0.000 0.459 289 E N 0.020 120.229 120.200 0.015 0.000 2.110 289 E HA -0.131 4.220 4.350 0.000 0.000 0.193 289 E C 1.676 178.290 176.600 0.023 0.000 0.988 289 E CA 1.476 57.890 56.400 0.025 0.000 0.804 289 E CB -0.067 29.654 29.700 0.035 0.000 0.745 289 E HN 0.162 nan 8.360 nan 0.000 0.458 290 V N 0.816 120.740 119.914 0.017 0.000 2.515 290 V HA -0.231 3.889 4.120 0.000 0.000 0.250 290 V C 2.208 178.307 176.094 0.008 0.000 1.058 290 V CA 2.081 64.389 62.300 0.012 0.000 1.064 290 V CB -0.568 31.259 31.823 0.006 0.000 0.675 290 V HN 0.328 nan 8.190 nan 0.000 0.461 291 Q N -0.601 119.202 119.800 0.006 0.000 2.331 291 Q HA -0.003 4.338 4.340 0.000 0.000 0.203 291 Q C 2.427 178.431 176.000 0.007 0.000 0.944 291 Q CA 0.492 56.297 55.803 0.003 0.000 0.892 291 Q CB -0.052 28.685 28.738 -0.001 0.000 0.983 291 Q HN 0.573 nan 8.270 nan 0.000 0.482 292 R N 0.117 120.624 120.500 0.011 0.000 2.096 292 R HA -0.076 4.265 4.340 0.000 0.000 0.235 292 R C 2.215 178.525 176.300 0.017 0.000 1.127 292 R CA 1.621 57.729 56.100 0.013 0.000 0.968 292 R CB -0.192 30.118 30.300 0.017 0.000 0.861 292 R HN 0.197 nan 8.270 nan 0.000 0.440 293 T N 1.758 116.324 114.554 0.020 0.000 2.684 293 T HA -0.172 4.179 4.350 0.000 0.000 0.267 293 T C 1.740 176.457 174.700 0.028 0.000 1.036 293 T CA 1.216 63.331 62.100 0.026 0.000 1.148 293 T CB -0.266 68.617 68.868 0.025 0.000 0.863 293 T HN 0.109 nan 8.240 nan 0.000 0.436 294 L N 0.789 122.023 121.223 0.019 0.000 2.042 294 L HA -0.094 4.246 4.340 0.000 0.000 0.210 294 L C 2.273 179.156 176.870 0.022 0.000 1.076 294 L CA 1.658 56.509 54.840 0.018 0.000 0.749 294 L CB -0.572 41.488 42.059 0.002 0.000 0.893 294 L HN 0.159 nan 8.230 nan 0.000 0.432 295 M N -1.213 118.396 119.600 0.014 0.000 2.080 295 M HA -0.251 4.230 4.480 0.000 0.000 0.260 295 M C 2.379 178.682 176.300 0.004 0.000 1.068 295 M CA 1.746 57.050 55.300 0.007 0.000 1.109 295 M CB -1.428 31.174 32.600 0.004 0.000 1.342 295 M HN 0.365 nan 8.290 nan 0.000 0.405 296 Q N 0.564 120.370 119.800 0.011 0.000 2.226 296 Q HA -0.126 4.215 4.340 0.000 0.000 0.204 296 Q C 1.830 177.833 176.000 0.005 0.000 0.975 296 Q CA 1.165 56.971 55.803 0.006 0.000 0.866 296 Q CB -0.320 28.432 28.738 0.024 0.000 0.915 296 Q HN 0.432 nan 8.270 nan 0.000 0.440 297 L N -0.823 120.428 121.223 0.046 0.000 2.034 297 L HA -0.007 4.333 4.340 0.000 0.000 0.203 297 L C 1.861 178.747 176.870 0.027 0.000 1.074 297 L CA 1.533 56.428 54.840 0.092 0.000 0.748 297 L CB -0.697 41.447 42.059 0.143 0.000 0.905 297 L HN 0.330 nan 8.230 nan 0.000 0.439 298 L N -0.172 121.071 121.223 0.033 0.000 1.990 298 L HA -0.255 4.085 4.340 0.000 0.000 0.213 298 L C 2.700 179.552 176.870 -0.031 0.000 1.072 298 L CA 1.582 56.437 54.840 0.025 0.000 0.755 298 L CB -1.110 40.965 42.059 0.027 0.000 0.889 298 L HN 0.405 nan 8.230 nan 0.000 0.432 299 A N -0.616 122.175 122.820 -0.049 0.000 1.877 299 A HA -0.206 4.114 4.320 0.000 0.000 0.216 299 A C 2.244 179.743 177.584 -0.142 0.000 1.186 299 A CA 1.591 53.584 52.037 -0.073 0.000 0.620 299 A CB -0.442 18.525 19.000 -0.055 0.000 0.822 299 A HN 0.387 nan 8.150 nan 0.000 0.443 300 E N -0.784 119.272 120.200 -0.240 0.000 2.110 300 E HA -0.186 4.164 4.350 0.000 0.000 0.193 300 E C 1.846 178.135 176.600 -0.519 0.000 0.988 300 E CA 1.136 57.238 56.400 -0.496 0.000 0.804 300 E CB -0.308 28.832 29.700 -0.932 0.000 0.745 300 E HN 0.720 nan 8.360 nan 0.000 0.458 301 M N 0.630 120.034 119.600 -0.328 0.000 2.686 301 M HA -0.106 4.374 4.480 0.000 0.000 0.246 301 M C -0.066 176.173 176.300 -0.103 0.000 1.096 301 M CA 0.882 56.086 55.300 -0.159 0.000 1.076 301 M CB 0.373 32.967 32.600 -0.010 0.000 1.504 301 M HN -0.173 nan 8.290 nan 0.000 0.524 302 D N -1.121 119.213 120.400 -0.110 0.000 2.503 302 D HA 0.214 4.854 4.640 0.000 0.000 0.218 302 D C 1.107 177.367 176.300 -0.067 0.000 1.183 302 D CA 0.168 54.124 54.000 -0.072 0.000 0.827 302 D CB 0.435 41.205 40.800 -0.050 0.000 1.034 302 D HN 0.380 nan 8.370 nan 0.000 0.510 303 G N 0.607 109.361 108.800 -0.077 0.000 2.908 303 G HA2 -0.071 3.889 3.960 0.000 0.000 0.188 303 G HA3 -0.071 3.889 3.960 0.000 0.000 0.188 303 G C 1.089 176.005 174.900 0.027 0.000 1.903 303 G CA -0.157 44.927 45.100 -0.027 0.000 0.883 303 G HN 0.171 nan 8.290 nan 0.000 0.515 304 F N 2.766 122.674 119.950 -0.070 0.000 2.202 304 F HA -0.026 4.502 4.527 0.000 0.000 0.301 304 F C 1.151 176.933 175.800 -0.031 0.000 1.082 304 F CA 1.012 58.989 58.000 -0.039 0.000 1.313 304 F CB -0.679 38.308 39.000 -0.023 0.000 1.024 304 F HN 0.296 nan 8.300 nan 0.000 0.495 305 D N 0.544 120.839 120.400 -0.174 0.000 2.400 305 D HA 0.401 5.041 4.640 0.000 0.000 0.238 305 D C 0.335 176.490 176.300 -0.242 0.000 1.157 305 D CA 0.377 54.223 54.000 -0.257 0.000 0.889 305 D CB 0.919 41.670 40.800 -0.081 0.000 1.199 305 D HN 0.330 nan 8.370 nan 0.000 0.436 306 A N 1.190 123.870 122.820 -0.233 0.000 1.905 306 A HA 0.292 4.612 4.320 0.000 0.000 0.173 306 A C 1.070 178.568 177.584 -0.144 0.000 1.379 306 A CA -0.358 51.579 52.037 -0.166 0.000 2.322 306 A CB 0.108 19.008 19.000 -0.167 0.000 2.641 306 A HN 0.429 nan 8.150 nan 0.000 1.109 307 R N 0.178 120.595 120.500 -0.138 0.000 0.619 307 R HA 0.388 4.728 4.340 0.000 0.000 0.051 307 R C 1.017 177.228 176.300 -0.149 0.000 0.553 307 R CA 0.211 56.229 56.100 -0.136 0.000 2.162 307 R CB -0.846 29.397 30.300 -0.094 0.000 0.537 307 R HN 0.557 nan 8.270 nan 0.000 0.796 308 G N -0.229 108.494 108.800 -0.128 0.000 2.415 308 G HA2 0.250 4.210 3.960 0.000 0.000 0.269 308 G HA3 0.250 4.210 3.960 0.000 0.000 0.269 308 G C -0.424 174.429 174.900 -0.079 0.000 1.209 308 G CA 0.038 45.075 45.100 -0.107 0.000 0.835 308 G HN 0.590 nan 8.290 nan 0.000 0.534 309 D N -0.169 120.203 120.400 -0.047 0.000 1.104 309 D HA -0.157 4.483 4.640 0.000 0.000 0.867 309 D C -0.290 176.038 176.300 0.046 0.000 0.379 309 D CA 0.270 54.275 54.000 0.009 0.000 1.365 309 D CB -0.105 40.711 40.800 0.027 0.000 1.172 309 D HN 0.350 nan 8.370 nan 0.000 0.391 310 V N 3.058 123.003 119.914 0.052 0.000 2.385 310 V HA 0.471 4.591 4.120 0.000 0.000 0.277 310 V C -0.521 175.595 176.094 0.036 0.000 1.012 310 V CA -0.890 61.452 62.300 0.070 0.000 0.832 310 V CB 1.440 33.353 31.823 0.150 0.000 1.028 310 V HN -0.024 nan 8.190 nan 0.000 0.436 311 K N 4.199 124.604 120.400 0.007 0.000 2.185 311 K HA 0.639 4.959 4.320 0.000 0.000 0.271 311 K C -0.472 176.118 176.600 -0.016 0.000 1.013 311 K CA -0.387 55.889 56.287 -0.017 0.000 0.943 311 K CB 1.696 34.185 32.500 -0.018 0.000 0.998 311 K HN 0.533 nan 8.250 nan 0.000 0.468 312 I N 3.715 124.254 120.570 -0.052 0.000 2.389 312 I HA 0.366 4.536 4.170 0.000 0.000 0.288 312 I C -0.103 175.976 176.117 -0.064 0.000 0.999 312 I CA -0.603 60.663 61.300 -0.057 0.000 1.129 312 I CB 1.086 39.050 38.000 -0.061 0.000 1.288 312 I HN 0.263 nan 8.210 nan 0.000 0.444 313 I N 4.804 125.403 120.570 0.049 0.000 2.412 313 I HA 0.540 4.710 4.170 0.000 0.000 0.296 313 I C 0.531 176.723 176.117 0.125 0.000 0.987 313 I CA -0.468 60.916 61.300 0.140 0.000 1.180 313 I CB 1.973 40.144 38.000 0.284 0.000 1.340 313 I HN 0.618 nan 8.210 nan 0.000 0.455 314 G N 3.907 112.883 108.800 0.293 0.000 2.416 314 G HA2 0.745 4.705 3.960 0.000 0.000 0.329 314 G HA3 0.745 4.705 3.960 0.000 0.000 0.329 314 G C -1.180 173.705 174.900 -0.025 0.000 1.173 314 G CA -0.457 44.702 45.100 0.098 0.000 0.929 314 G HN 0.747 nan 8.290 nan 0.000 0.475 315 A N 0.974 123.674 122.820 -0.200 0.000 2.365 315 A HA 0.914 5.234 4.320 0.000 0.000 0.318 315 A C -0.260 177.294 177.584 -0.050 0.000 1.091 315 A CA -0.672 51.320 52.037 -0.075 0.000 0.763 315 A CB 2.235 21.190 19.000 -0.075 0.000 1.248 315 A HN 1.244 nan 8.150 nan 0.000 0.442 316 T N 0.117 114.688 114.554 0.029 0.000 3.041 316 T HA 0.346 4.696 4.350 0.000 0.000 0.321 316 T C 0.200 174.944 174.700 0.073 0.000 1.184 316 T CA -0.509 61.605 62.100 0.022 0.000 1.050 316 T CB 0.911 69.770 68.868 -0.016 0.000 1.159 316 T HN 0.668 nan 8.240 nan 0.000 0.469 317 N N 1.532 120.264 118.700 0.054 0.000 2.336 317 N HA 0.049 4.790 4.740 0.000 0.000 0.177 317 N C 0.641 176.188 175.510 0.062 0.000 1.018 317 N CA 0.154 53.245 53.050 0.068 0.000 0.878 317 N CB 0.232 38.749 38.487 0.050 0.000 0.997 317 N HN 0.223 nan 8.380 nan 0.000 0.433 318 R N 1.481 121.998 120.500 0.027 0.000 2.396 318 R HA 0.230 4.571 4.340 0.000 0.000 0.292 318 R C -2.344 173.940 176.300 -0.027 0.000 1.240 318 R CA -2.037 54.066 56.100 0.005 0.000 1.270 318 R CB 0.858 31.157 30.300 -0.001 0.000 1.108 318 R HN 0.028 nan 8.270 nan 0.000 0.573 319 P HA 0.202 nan 4.420 nan 0.000 0.257 319 P C -0.390 176.815 177.300 -0.158 0.000 1.241 319 P CA 0.227 63.252 63.100 -0.124 0.000 0.816 319 P CB 0.608 32.171 31.700 -0.228 0.000 1.150 320 D N -0.736 119.592 120.400 -0.120 0.000 2.388 320 D HA 0.208 4.849 4.640 0.000 0.000 0.221 320 D C 1.267 177.523 176.300 -0.073 0.000 1.133 320 D CA -0.021 53.916 54.000 -0.105 0.000 0.831 320 D CB -0.255 40.489 40.800 -0.093 0.000 0.962 320 D HN 0.168 nan 8.370 nan 0.000 0.502 321 I N 0.135 120.665 120.570 -0.067 0.000 3.684 321 I HA 0.024 4.194 4.170 0.000 0.000 0.304 321 I C 0.379 176.458 176.117 -0.063 0.000 1.278 321 I CA 0.195 61.462 61.300 -0.055 0.000 1.272 321 I CB 0.439 38.413 38.000 -0.045 0.000 1.029 321 I HN -0.170 nan 8.210 nan 0.000 0.458 322 L N 1.489 122.663 121.223 -0.081 0.000 2.360 322 L HA 0.061 4.401 4.340 0.000 0.000 0.276 322 L C 0.226 177.051 176.870 -0.074 0.000 1.121 322 L CA -0.313 54.472 54.840 -0.091 0.000 0.845 322 L CB 0.189 42.177 42.059 -0.118 0.000 1.143 322 L HN 0.041 nan 8.230 nan 0.000 0.452 323 D N 5.883 126.242 120.400 -0.068 0.000 2.434 323 D HA 0.035 4.676 4.640 0.000 0.000 0.252 323 D C -1.583 174.687 176.300 -0.049 0.000 1.185 323 D CA -1.587 52.383 54.000 -0.051 0.000 0.886 323 D CB 1.382 42.156 40.800 -0.044 0.000 1.148 323 D HN 0.203 nan 8.370 nan 0.000 0.483 324 P HA -0.139 nan 4.420 nan 0.000 0.217 324 P C 0.978 178.273 177.300 -0.008 0.000 1.148 324 P CA 1.611 64.698 63.100 -0.022 0.000 0.828 324 P CB 0.057 31.747 31.700 -0.016 0.000 0.783 325 A N -1.195 121.620 122.820 -0.009 0.000 2.076 325 A HA -0.192 4.128 4.320 0.000 0.000 0.220 325 A C 2.175 179.771 177.584 0.020 0.000 1.160 325 A CA 1.296 53.335 52.037 0.004 0.000 0.653 325 A CB -1.538 17.462 19.000 0.000 0.000 0.801 325 A HN 0.216 nan 8.150 nan 0.000 0.455 326 I N -0.743 119.830 120.570 0.005 0.000 2.480 326 I HA -0.095 4.075 4.170 0.000 0.000 0.251 326 I C 1.981 178.159 176.117 0.101 0.000 1.124 326 I CA 0.626 61.944 61.300 0.030 0.000 1.444 326 I CB 0.040 37.982 38.000 -0.097 0.000 1.098 326 I HN 0.315 nan 8.210 nan 0.000 0.428 327 L N 0.380 121.635 121.223 0.054 0.000 2.201 327 L HA -0.084 4.256 4.340 0.000 0.000 0.212 327 L C 1.460 178.381 176.870 0.085 0.000 1.105 327 L CA 0.169 55.062 54.840 0.089 0.000 0.775 327 L CB -0.834 41.248 42.059 0.039 0.000 0.913 327 L HN 0.182 nan 8.230 nan 0.000 0.440 328 R N 3.170 123.705 120.500 0.058 0.000 2.526 328 R HA -0.044 4.296 4.340 0.000 0.000 0.319 328 R C -2.232 174.100 176.300 0.053 0.000 0.888 328 R CA -0.922 55.205 56.100 0.045 0.000 1.127 328 R CB -0.288 30.032 30.300 0.032 0.000 0.888 328 R HN -0.015 nan 8.270 nan 0.000 0.410 329 P HA -0.083 nan 4.420 nan 0.000 0.263 329 P C 0.618 177.932 177.300 0.023 0.000 1.168 329 P CA 1.320 64.440 63.100 0.033 0.000 0.759 329 P CB 0.356 32.070 31.700 0.024 0.000 0.782 330 G N 2.742 111.550 108.800 0.013 0.000 2.313 330 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 330 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 330 G C 0.899 175.790 174.900 -0.014 0.000 1.023 330 G CA 0.220 45.318 45.100 -0.005 0.000 0.626 330 G HN 0.546 nan 8.290 nan 0.000 0.503 331 R N -0.709 119.802 120.500 0.019 0.000 1.747 331 R HA 0.596 4.936 4.340 0.000 0.000 0.136 331 R C 0.177 176.450 176.300 -0.045 0.000 2.116 331 R CA -0.110 56.002 56.100 0.020 0.000 1.739 331 R CB -0.343 30.043 30.300 0.144 0.000 1.333 331 R HN 0.104 nan 8.270 nan 0.000 0.480 332 F N 2.585 122.544 119.950 0.014 0.000 2.605 332 F HA 0.092 4.619 4.527 0.000 0.000 0.352 332 F C 0.040 175.854 175.800 0.024 0.000 1.236 332 F CA -0.238 57.775 58.000 0.021 0.000 1.267 332 F CB 0.325 39.337 39.000 0.020 0.000 1.632 332 F HN 0.339 nan 8.300 nan 0.000 0.639 333 D N -0.767 119.687 120.400 0.089 0.000 2.301 333 D HA -0.004 4.636 4.640 0.000 0.000 0.206 333 D C 0.739 177.090 176.300 0.085 0.000 0.979 333 D CA 0.312 54.358 54.000 0.078 0.000 0.874 333 D CB 0.121 40.943 40.800 0.037 0.000 0.968 333 D HN 0.099 nan 8.370 nan 0.000 0.510 334 R N 0.799 121.348 120.500 0.082 0.000 2.349 334 R HA 0.519 4.860 4.340 0.000 0.000 0.299 334 R C -0.364 176.029 176.300 0.155 0.000 1.027 334 R CA -0.387 55.772 56.100 0.099 0.000 0.958 334 R CB 1.538 31.883 30.300 0.075 0.000 1.047 334 R HN 0.167 nan 8.270 nan 0.000 0.468 335 I N 4.882 125.547 120.570 0.158 0.000 2.493 335 I HA 0.332 4.503 4.170 0.000 0.000 0.279 335 I C -0.151 176.093 176.117 0.211 0.000 1.045 335 I CA -0.329 61.101 61.300 0.216 0.000 1.106 335 I CB 1.343 39.472 38.000 0.214 0.000 1.216 335 I HN 0.337 nan 8.210 nan 0.000 0.459 336 I N 5.156 125.825 120.570 0.165 0.000 2.353 336 I HA 0.261 4.431 4.170 0.000 0.000 0.293 336 I C 0.450 176.482 176.117 -0.141 0.000 0.992 336 I CA -0.441 60.889 61.300 0.049 0.000 1.268 336 I CB 1.511 39.540 38.000 0.049 0.000 1.387 336 I HN 0.588 nan 8.210 nan 0.000 0.478 337 E N 5.695 125.690 120.200 -0.342 0.000 2.313 337 E HA 0.363 4.713 4.350 0.000 0.000 0.276 337 E C -1.266 175.131 176.600 -0.337 0.000 1.031 337 E CA -0.466 55.489 56.400 -0.740 0.000 0.857 337 E CB 1.232 30.524 29.700 -0.681 0.000 1.040 337 E HN 0.395 nan 8.360 nan 0.000 0.408 338 V N 6.637 126.371 119.914 -0.300 0.000 2.383 338 V HA 0.306 4.426 4.120 0.000 0.000 0.264 338 V C -2.355 173.686 176.094 -0.088 0.000 1.001 338 V CA -1.362 60.867 62.300 -0.118 0.000 0.828 338 V CB 0.507 32.310 31.823 -0.034 0.000 1.069 338 V HN 0.651 nan 8.190 nan 0.000 0.451 339 P HA 0.578 nan 4.420 nan 0.000 0.289 339 P C -0.198 177.098 177.300 -0.008 0.000 1.300 339 P CA -0.631 62.447 63.100 -0.038 0.000 0.828 339 P CB 1.162 32.839 31.700 -0.039 0.000 1.235 340 A N 1.216 124.040 122.820 0.007 0.000 2.531 340 A HA 0.347 4.667 4.320 0.000 0.000 0.236 340 A C -1.754 175.836 177.584 0.010 0.000 1.062 340 A CA -0.648 51.397 52.037 0.013 0.000 0.760 340 A CB -1.604 17.407 19.000 0.018 0.000 0.995 340 A HN 0.445 nan 8.150 nan 0.000 0.501 341 P HA 0.154 nan 4.420 nan 0.000 0.271 341 P C -0.558 176.748 177.300 0.009 0.000 1.218 341 P CA -0.241 62.865 63.100 0.011 0.000 0.780 341 P CB 0.584 32.294 31.700 0.016 0.000 0.901 342 D N 1.038 121.442 120.400 0.006 0.000 2.228 342 D HA -0.066 4.574 4.640 0.000 0.000 0.259 342 D C 1.300 177.603 176.300 0.005 0.000 1.249 342 D CA -0.081 53.923 54.000 0.006 0.000 0.997 342 D CB -0.226 40.577 40.800 0.004 0.000 1.151 342 D HN 0.496 nan 8.370 nan 0.000 0.536 343 E N -0.510 119.691 120.200 0.003 0.000 2.031 343 E HA -0.235 4.115 4.350 0.000 0.000 0.193 343 E C 1.795 178.395 176.600 -0.001 0.000 0.994 343 E CA 1.260 57.660 56.400 0.000 0.000 0.800 343 E CB 0.025 29.724 29.700 -0.001 0.000 0.752 343 E HN 0.268 nan 8.360 nan 0.000 0.447 344 K N -0.156 120.243 120.400 -0.002 0.000 2.147 344 K HA -0.052 4.268 4.320 0.000 0.000 0.205 344 K C 1.876 178.475 176.600 -0.000 0.000 1.049 344 K CA 1.139 57.424 56.287 -0.003 0.000 0.936 344 K CB -0.544 31.954 32.500 -0.003 0.000 0.722 344 K HN 0.297 nan 8.250 nan 0.000 0.446 345 G N 0.762 109.563 108.800 0.003 0.000 2.421 345 G HA2 -0.274 3.687 3.960 0.000 0.000 0.216 345 G HA3 -0.274 3.687 3.960 0.000 0.000 0.216 345 G C 1.426 176.333 174.900 0.012 0.000 1.171 345 G CA 0.630 45.734 45.100 0.007 0.000 0.775 345 G HN 0.205 nan 8.290 nan 0.000 0.543 346 R N -0.621 119.885 120.500 0.011 0.000 2.105 346 R HA -0.042 4.298 4.340 0.000 0.000 0.239 346 R C 2.464 178.771 176.300 0.012 0.000 1.135 346 R CA 1.172 57.281 56.100 0.015 0.000 0.967 346 R CB -0.455 29.851 30.300 0.010 0.000 0.861 346 R HN 0.379 nan 8.270 nan 0.000 0.442 347 L N 1.444 122.667 121.223 0.000 0.000 2.093 347 L HA -0.114 4.226 4.340 0.000 0.000 0.208 347 L C 1.687 178.555 176.870 -0.003 0.000 1.085 347 L CA 1.745 56.580 54.840 -0.010 0.000 0.755 347 L CB -0.185 41.864 42.059 -0.017 0.000 0.904 347 L HN 0.103 nan 8.230 nan 0.000 0.435 348 E N -0.285 119.917 120.200 0.003 0.000 2.047 348 E HA -0.223 4.128 4.350 0.000 0.000 0.191 348 E C 2.263 178.872 176.600 0.016 0.000 0.987 348 E CA 1.727 58.129 56.400 0.004 0.000 0.799 348 E CB -0.247 29.455 29.700 0.003 0.000 0.752 348 E HN 0.531 nan 8.360 nan 0.000 0.449 349 I N 1.108 121.700 120.570 0.036 0.000 2.208 349 I HA -0.300 3.870 4.170 0.000 0.000 0.245 349 I C 2.314 178.506 176.117 0.125 0.000 1.097 349 I CA 1.142 62.492 61.300 0.083 0.000 1.363 349 I CB -0.236 37.822 38.000 0.096 0.000 1.051 349 I HN 0.126 nan 8.210 nan 0.000 0.413 350 L N 0.296 121.566 121.223 0.077 0.000 2.362 350 L HA -0.175 4.165 4.340 0.000 0.000 0.219 350 L C 2.451 179.350 176.870 0.047 0.000 1.134 350 L CA 1.031 55.911 54.840 0.067 0.000 0.807 350 L CB -0.363 41.696 42.059 -0.000 0.000 0.927 350 L HN 0.210 nan 8.230 nan 0.000 0.447 351 K N 0.582 120.996 120.400 0.024 0.000 2.166 351 K HA -0.006 4.314 4.320 0.000 0.000 0.201 351 K C 2.037 178.642 176.600 0.008 0.000 1.052 351 K CA 0.619 56.911 56.287 0.009 0.000 0.969 351 K CB 0.147 32.642 32.500 -0.007 0.000 0.761 351 K HN 0.124 nan 8.250 nan 0.000 0.459 352 I N 0.254 120.816 120.570 -0.014 0.000 2.226 352 I HA -0.259 3.911 4.170 0.000 0.000 0.245 352 I C 1.565 177.606 176.117 -0.126 0.000 1.100 352 I CA 1.454 62.697 61.300 -0.094 0.000 1.374 352 I CB -0.219 37.683 38.000 -0.164 0.000 1.057 352 I HN 0.272 nan 8.210 nan 0.000 0.413 353 H N -0.374 118.711 119.070 0.026 0.000 2.547 353 H HA -0.044 4.512 4.556 0.000 0.000 0.272 353 H C 2.028 177.387 175.328 0.052 0.000 0.989 353 H CA 1.478 57.547 56.048 0.035 0.000 1.214 353 H CB 0.120 29.906 29.762 0.040 0.000 1.389 353 H HN 0.384 nan 8.280 nan 0.000 0.577 354 T N -2.565 112.075 114.554 0.143 0.000 3.037 354 T HA 0.004 4.354 4.350 0.000 0.000 0.251 354 T C 1.824 176.570 174.700 0.077 0.000 1.079 354 T CA -0.119 62.059 62.100 0.129 0.000 1.067 354 T CB 0.169 69.117 68.868 0.132 0.000 0.948 354 T HN 0.184 nan 8.240 nan 0.000 0.496 355 R N 1.775 122.300 120.500 0.041 0.000 2.246 355 R HA -0.202 4.139 4.340 0.000 0.000 0.266 355 R C 1.669 177.983 176.300 0.024 0.000 1.163 355 R CA 1.844 57.954 56.100 0.016 0.000 0.992 355 R CB -0.172 30.119 30.300 -0.015 0.000 0.895 355 R HN 0.339 nan 8.270 nan 0.000 0.465 356 K N -0.310 120.111 120.400 0.034 0.000 2.646 356 K HA 0.163 4.483 4.320 0.000 0.000 0.206 356 K C -0.764 175.862 176.600 0.043 0.000 1.069 356 K CA -0.263 56.043 56.287 0.031 0.000 1.067 356 K CB 0.569 33.082 32.500 0.021 0.000 0.807 356 K HN 0.189 nan 8.250 nan 0.000 0.482 357 M N -0.679 118.956 119.600 0.060 0.000 2.321 357 M HA 0.428 4.908 4.480 0.000 0.000 0.315 357 M C -0.784 175.564 176.300 0.079 0.000 1.052 357 M CA -0.882 54.458 55.300 0.066 0.000 0.936 357 M CB 1.477 34.123 32.600 0.076 0.000 1.639 357 M HN -0.241 nan 8.290 nan 0.000 0.433 358 N N 3.721 122.465 118.700 0.073 0.000 2.440 358 N HA 0.385 5.125 4.740 0.000 0.000 0.265 358 N C -1.731 173.853 175.510 0.123 0.000 1.239 358 N CA 0.219 53.322 53.050 0.089 0.000 0.909 358 N CB 0.242 38.782 38.487 0.089 0.000 1.066 358 N HN 0.758 nan 8.380 nan 0.000 0.474 359 L N 1.776 123.071 121.223 0.120 0.000 2.370 359 L HA 0.713 5.053 4.340 0.000 0.000 0.266 359 L C 0.531 177.461 176.870 0.101 0.000 1.002 359 L CA -1.345 53.581 54.840 0.144 0.000 0.818 359 L CB 1.697 43.842 42.059 0.144 0.000 1.325 359 L HN 0.442 nan 8.230 nan 0.000 0.418 360 A N 0.812 123.695 122.820 0.105 0.000 2.292 360 A HA 0.199 4.519 4.320 0.000 0.000 0.265 360 A C 0.989 178.579 177.584 0.010 0.000 1.133 360 A CA -0.045 52.000 52.037 0.014 0.000 0.807 360 A CB 0.349 19.339 19.000 -0.017 0.000 1.102 360 A HN 0.851 nan 8.150 nan 0.000 0.502 361 E N 0.301 120.487 120.200 -0.024 0.000 2.152 361 E HA -0.124 4.227 4.350 0.000 0.000 0.192 361 E C 0.292 176.889 176.600 -0.004 0.000 0.983 361 E CA 1.053 57.444 56.400 -0.016 0.000 0.818 361 E CB -0.144 29.538 29.700 -0.029 0.000 0.758 361 E HN 0.757 nan 8.360 nan 0.000 0.467 362 D N 0.562 120.962 120.400 0.001 0.000 2.977 362 D HA 0.005 4.645 4.640 0.000 0.000 0.241 362 D C -0.200 176.119 176.300 0.032 0.000 1.206 362 D CA -0.061 53.947 54.000 0.013 0.000 0.902 362 D CB -0.098 40.712 40.800 0.016 0.000 1.131 362 D HN -0.207 nan 8.370 nan 0.000 0.447 363 V N 1.299 121.227 119.914 0.023 0.000 2.525 363 V HA 0.327 4.447 4.120 0.000 0.000 0.299 363 V C -0.498 175.576 176.094 -0.033 0.000 1.034 363 V CA -0.993 61.317 62.300 0.018 0.000 0.863 363 V CB 1.631 33.494 31.823 0.066 0.000 0.999 363 V HN 0.264 nan 8.190 nan 0.000 0.423 364 N N 3.919 122.579 118.700 -0.066 0.000 2.352 364 N HA 0.525 5.265 4.740 0.000 0.000 0.291 364 N C -0.090 175.341 175.510 -0.132 0.000 1.040 364 N CA -0.653 52.349 53.050 -0.079 0.000 0.864 364 N CB 2.021 40.480 38.487 -0.047 0.000 1.440 364 N HN 0.496 nan 8.380 nan 0.000 0.483 365 L N 1.990 123.132 121.223 -0.136 0.000 2.416 365 L HA 0.260 4.600 4.340 0.000 0.000 0.216 365 L C 1.383 178.187 176.870 -0.110 0.000 1.098 365 L CA 0.332 55.069 54.840 -0.172 0.000 0.840 365 L CB 0.017 41.979 42.059 -0.162 0.000 0.981 365 L HN 0.607 nan 8.230 nan 0.000 0.462 366 E N 0.294 120.450 120.200 -0.073 0.000 2.085 366 E HA -0.283 4.067 4.350 0.000 0.000 0.194 366 E C 1.857 178.430 176.600 -0.046 0.000 0.994 366 E CA 1.260 57.630 56.400 -0.049 0.000 0.801 366 E CB 0.029 29.708 29.700 -0.035 0.000 0.743 366 E HN 0.287 nan 8.360 nan 0.000 0.453 367 E N 0.686 120.856 120.200 -0.050 0.000 2.049 367 E HA -0.189 4.161 4.350 0.000 0.000 0.198 367 E C 1.690 178.267 176.600 -0.039 0.000 1.007 367 E CA 1.458 57.835 56.400 -0.038 0.000 0.809 367 E CB -0.214 29.463 29.700 -0.037 0.000 0.749 367 E HN 0.341 nan 8.360 nan 0.000 0.450 368 I N 0.167 120.696 120.570 -0.068 0.000 2.830 368 I HA -0.123 4.047 4.170 0.000 0.000 0.263 368 I C 2.208 178.303 176.117 -0.037 0.000 1.230 368 I CA 0.611 61.874 61.300 -0.060 0.000 1.480 368 I CB -0.320 37.599 38.000 -0.134 0.000 1.095 368 I HN 0.172 nan 8.210 nan 0.000 0.455 369 A N 1.025 123.821 122.820 -0.039 0.000 1.840 369 A HA -0.156 4.164 4.320 0.000 0.000 0.214 369 A C 2.037 179.615 177.584 -0.010 0.000 1.198 369 A CA 1.030 53.055 52.037 -0.021 0.000 0.608 369 A CB -0.326 18.660 19.000 -0.022 0.000 0.839 369 A HN 0.273 nan 8.150 nan 0.000 0.443 370 K N -0.768 119.625 120.400 -0.011 0.000 3.225 370 K HA 0.333 4.653 4.320 0.000 0.000 0.282 370 K C 0.360 176.959 176.600 -0.001 0.000 1.060 370 K CA 0.142 56.427 56.287 -0.005 0.000 1.186 370 K CB -0.336 32.160 32.500 -0.005 0.000 1.214 370 K HN 0.499 nan 8.250 nan 0.000 0.428 371 M N -0.216 119.385 119.600 0.002 0.000 3.011 371 M HA 0.011 4.491 4.480 0.000 0.000 0.478 371 M C -0.669 175.639 176.300 0.014 0.000 1.360 371 M CA 0.113 55.418 55.300 0.008 0.000 0.835 371 M CB 1.345 33.949 32.600 0.007 0.000 1.749 371 M HN 0.069 nan 8.290 nan 0.000 0.594 372 T N -1.811 112.750 114.554 0.012 0.000 3.697 372 T HA 0.335 4.686 4.350 0.000 0.000 0.260 372 T C -0.340 174.368 174.700 0.014 0.000 0.998 372 T CA -0.603 61.507 62.100 0.017 0.000 1.128 372 T CB 0.110 68.989 68.868 0.019 0.000 1.082 372 T HN 0.058 nan 8.240 nan 0.000 0.541 373 E N 1.657 121.865 120.200 0.013 0.000 2.652 373 E HA 0.246 4.597 4.350 0.000 0.000 0.255 373 E C 1.521 178.130 176.600 0.014 0.000 0.952 373 E CA 1.433 57.840 56.400 0.012 0.000 0.947 373 E CB 0.247 29.954 29.700 0.012 0.000 0.912 373 E HN 0.839 nan 8.360 nan 0.000 0.489 374 G N 2.739 111.548 108.800 0.015 0.000 2.189 374 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 374 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 374 G C 0.489 175.400 174.900 0.018 0.000 0.975 374 G CA 0.340 45.450 45.100 0.017 0.000 0.644 374 G HN 0.603 nan 8.290 nan 0.000 0.537 375 C N 1.317 120.628 119.300 0.018 0.000 2.585 375 C HA 0.551 5.011 4.460 0.000 0.000 0.406 375 C C 1.490 176.492 174.990 0.020 0.000 1.312 375 C CA -0.319 58.710 59.018 0.019 0.000 1.924 375 C CB 0.096 27.847 27.740 0.019 0.000 2.578 375 C HN 0.906 nan 8.230 nan 0.000 0.580 376 V N 3.492 123.418 119.914 0.020 0.000 3.214 376 V HA 0.636 4.756 4.120 0.000 0.000 0.306 376 V C 1.246 177.353 176.094 0.021 0.000 1.078 376 V CA 0.381 62.695 62.300 0.022 0.000 1.077 376 V CB 0.286 32.124 31.823 0.025 0.000 1.121 376 V HN 0.969 nan 8.190 nan 0.000 0.468 377 G N 0.644 109.462 108.800 0.029 0.000 2.476 377 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 377 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 377 G C 1.530 176.429 174.900 -0.002 0.000 1.164 377 G CA 1.505 46.626 45.100 0.035 0.000 0.768 377 G HN 1.503 nan 8.290 nan 0.000 0.560 378 A N 0.825 123.645 122.820 -0.001 0.000 1.892 378 A HA -0.118 4.202 4.320 0.000 0.000 0.218 378 A C 2.199 179.760 177.584 -0.038 0.000 1.188 378 A CA 2.129 54.151 52.037 -0.024 0.000 0.631 378 A CB -0.476 18.524 19.000 -0.000 0.000 0.822 378 A HN 0.496 nan 8.150 nan 0.000 0.447 379 E N -0.375 119.816 120.200 -0.016 0.000 2.106 379 E HA -0.093 4.257 4.350 0.000 0.000 0.192 379 E C 1.943 178.534 176.600 -0.015 0.000 0.984 379 E CA 1.040 57.433 56.400 -0.011 0.000 0.806 379 E CB -0.267 29.436 29.700 0.004 0.000 0.750 379 E HN 0.660 nan 8.360 nan 0.000 0.458 380 L N 1.031 122.247 121.223 -0.012 0.000 2.093 380 L HA -0.157 4.184 4.340 0.000 0.000 0.208 380 L C 2.544 179.384 176.870 -0.050 0.000 1.085 380 L CA 0.732 55.572 54.840 -0.000 0.000 0.755 380 L CB -0.476 41.597 42.059 0.023 0.000 0.904 380 L HN -0.003 nan 8.230 nan 0.000 0.435 381 K N 1.051 121.358 120.400 -0.154 0.000 2.034 381 K HA -0.226 4.094 4.320 0.000 0.000 0.214 381 K C 2.134 178.642 176.600 -0.154 0.000 1.051 381 K CA 2.064 58.164 56.287 -0.312 0.000 0.931 381 K CB -0.391 31.900 32.500 -0.348 0.000 0.715 381 K HN 0.303 nan 8.250 nan 0.000 0.446 382 A N 1.039 123.804 122.820 -0.092 0.000 1.972 382 A HA -0.130 4.190 4.320 0.000 0.000 0.219 382 A C 2.355 179.917 177.584 -0.037 0.000 1.169 382 A CA 1.451 53.455 52.037 -0.056 0.000 0.635 382 A CB -0.502 18.476 19.000 -0.038 0.000 0.810 382 A HN 0.361 nan 8.150 nan 0.000 0.446 383 I N -0.425 120.140 120.570 -0.008 0.000 2.286 383 I HA -0.326 3.844 4.170 0.000 0.000 0.248 383 I C 2.312 178.444 176.117 0.025 0.000 1.115 383 I CA 1.239 62.559 61.300 0.032 0.000 1.392 383 I CB -0.392 37.666 38.000 0.096 0.000 1.065 383 I HN 0.420 nan 8.210 nan 0.000 0.418 384 C N 0.040 119.378 119.300 0.063 0.000 2.457 384 C HA -0.095 4.365 4.460 0.000 0.000 0.278 384 C C 3.077 178.025 174.990 -0.069 0.000 1.309 384 C CA 1.231 60.290 59.018 0.069 0.000 1.735 384 C CB -1.463 26.378 27.740 0.169 0.000 1.992 384 C HN 0.604 nan 8.230 nan 0.000 0.493 385 T N -0.970 113.550 114.554 -0.056 0.000 2.904 385 T HA -0.135 4.215 4.350 0.000 0.000 0.267 385 T C 1.703 176.347 174.700 -0.093 0.000 1.059 385 T CA 1.358 63.419 62.100 -0.065 0.000 1.137 385 T CB -0.289 68.549 68.868 -0.051 0.000 0.879 385 T HN 0.426 nan 8.240 nan 0.000 0.467 386 E N 1.600 121.742 120.200 -0.098 0.000 2.046 386 E HA 0.058 4.408 4.350 0.000 0.000 0.190 386 E C 2.586 179.087 176.600 -0.165 0.000 0.982 386 E CA 1.265 57.603 56.400 -0.103 0.000 0.800 386 E CB -0.569 29.088 29.700 -0.072 0.000 0.756 386 E HN 0.622 nan 8.360 nan 0.000 0.449 387 A N 0.726 123.381 122.820 -0.274 0.000 1.908 387 A HA -0.128 4.192 4.320 0.000 0.000 0.218 387 A C 2.455 179.814 177.584 -0.377 0.000 1.181 387 A CA 2.039 53.795 52.037 -0.469 0.000 0.627 387 A CB -1.128 17.181 19.000 -1.153 0.000 0.818 387 A HN 0.369 nan 8.150 nan 0.000 0.445 388 G N -0.863 107.760 108.800 -0.295 0.000 2.440 388 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 388 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 388 G C 1.527 176.344 174.900 -0.137 0.000 1.154 388 G CA 1.285 46.278 45.100 -0.178 0.000 0.767 388 G HN 0.388 nan 8.290 nan 0.000 0.552 389 M N 0.678 120.204 119.600 -0.124 0.000 2.254 389 M HA -0.000 4.480 4.480 0.000 0.000 0.265 389 M C 2.229 178.471 176.300 -0.097 0.000 1.066 389 M CA 0.714 55.958 55.300 -0.095 0.000 1.123 389 M CB -0.916 31.638 32.600 -0.077 0.000 1.388 389 M HN 0.139 nan 8.290 nan 0.000 0.425 390 N N 1.288 119.918 118.700 -0.118 0.000 2.104 390 N HA -0.105 4.635 4.740 0.000 0.000 0.190 390 N C 1.716 177.164 175.510 -0.103 0.000 1.024 390 N CA 1.802 54.790 53.050 -0.104 0.000 0.853 390 N CB -0.354 38.062 38.487 -0.117 0.000 1.008 390 N HN 0.364 nan 8.380 nan 0.000 0.424 391 A N 0.740 123.486 122.820 -0.124 0.000 1.969 391 A HA -0.022 4.298 4.320 0.000 0.000 0.218 391 A C 2.154 179.654 177.584 -0.139 0.000 1.169 391 A CA 0.720 52.675 52.037 -0.138 0.000 0.635 391 A CB -0.280 18.634 19.000 -0.144 0.000 0.810 391 A HN 0.154 nan 8.150 nan 0.000 0.445 392 I N -0.620 119.883 120.570 -0.111 0.000 2.333 392 I HA -0.148 4.022 4.170 0.000 0.000 0.246 392 I C 2.488 178.558 176.117 -0.079 0.000 1.106 392 I CA 0.956 62.200 61.300 -0.093 0.000 1.411 392 I CB -0.935 37.020 38.000 -0.075 0.000 1.082 392 I HN 0.373 nan 8.210 nan 0.000 0.420 393 R N 1.054 121.512 120.500 -0.071 0.000 2.117 393 R HA -0.179 4.161 4.340 0.000 0.000 0.243 393 R C 1.363 177.628 176.300 -0.058 0.000 1.143 393 R CA 1.251 57.317 56.100 -0.057 0.000 0.968 393 R CB -0.255 30.015 30.300 -0.050 0.000 0.863 393 R HN 0.451 nan 8.270 nan 0.000 0.444 394 E N 0.723 120.880 120.200 -0.072 0.000 2.437 394 E HA 0.114 4.464 4.350 0.000 0.000 0.189 394 E C -0.498 176.046 176.600 -0.093 0.000 1.054 394 E CA -0.188 56.170 56.400 -0.071 0.000 0.874 394 E CB 0.226 29.886 29.700 -0.067 0.000 1.011 394 E HN 0.188 nan 8.360 nan 0.000 0.474 395 L N 1.141 122.305 121.223 -0.098 0.000 3.746 395 L HA -0.292 4.048 4.340 0.000 0.000 0.542 395 L C -0.473 176.299 176.870 -0.163 0.000 1.268 395 L CA 0.692 55.470 54.840 -0.104 0.000 0.818 395 L CB -1.570 40.448 42.059 -0.069 0.000 1.472 395 L HN 0.207 nan 8.230 nan 0.000 0.843 396 R N -0.147 120.205 120.500 -0.247 0.000 2.750 396 R HA 0.270 4.610 4.340 0.000 0.000 0.281 396 R C 0.700 176.741 176.300 -0.432 0.000 0.972 396 R CA -0.969 54.847 56.100 -0.474 0.000 0.912 396 R CB 1.803 31.637 30.300 -0.777 0.000 1.187 396 R HN 0.091 nan 8.270 nan 0.000 0.464 397 D N 1.214 121.357 120.400 -0.429 0.000 2.378 397 D HA -0.042 4.598 4.640 0.000 0.000 0.227 397 D C -0.614 175.695 176.300 0.014 0.000 1.012 397 D CA 1.048 54.991 54.000 -0.095 0.000 0.905 397 D CB 0.317 41.201 40.800 0.139 0.000 0.895 397 D HN 0.387 nan 8.370 nan 0.000 0.532 398 Y N -3.172 117.130 120.300 0.003 0.000 2.581 398 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 398 Y C -0.994 174.911 175.900 0.009 0.000 1.108 398 Y CA -1.442 56.665 58.100 0.013 0.000 1.033 398 Y CB 0.895 39.367 38.460 0.020 0.000 1.318 398 Y HN -0.398 nan 8.280 nan 0.000 0.459 399 V N 2.163 122.195 119.914 0.196 0.000 2.435 399 V HA 0.574 4.694 4.120 0.000 0.000 0.290 399 V C -0.161 176.059 176.094 0.210 0.000 1.030 399 V CA -0.477 61.893 62.300 0.117 0.000 0.881 399 V CB 1.503 33.346 31.823 0.033 0.000 0.983 399 V HN 0.984 nan 8.190 nan 0.000 0.445 400 T N 4.616 119.273 114.554 0.172 0.000 2.927 400 T HA 0.319 4.669 4.350 0.000 0.000 0.281 400 T C 1.301 176.151 174.700 0.251 0.000 0.998 400 T CA -0.701 61.513 62.100 0.189 0.000 1.019 400 T CB 1.250 70.204 68.868 0.143 0.000 1.061 400 T HN 0.420 nan 8.240 nan 0.000 0.518 401 M N 1.213 120.942 119.600 0.215 0.000 2.106 401 M HA -0.145 4.335 4.480 0.000 0.000 0.259 401 M C 1.986 178.407 176.300 0.202 0.000 1.068 401 M CA 1.720 57.152 55.300 0.220 0.000 1.100 401 M CB -1.321 31.343 32.600 0.106 0.000 1.351 401 M HN 0.816 nan 8.290 nan 0.000 0.404 402 D N 0.490 120.966 120.400 0.128 0.000 2.133 402 D HA -0.230 4.410 4.640 0.000 0.000 0.192 402 D C 1.225 177.568 176.300 0.072 0.000 1.001 402 D CA 2.053 56.105 54.000 0.086 0.000 0.844 402 D CB 0.038 40.873 40.800 0.059 0.000 0.944 402 D HN 0.301 nan 8.370 nan 0.000 0.447 403 D N -0.659 119.770 120.400 0.047 0.000 2.123 403 D HA -0.187 4.453 4.640 0.000 0.000 0.196 403 D C 1.954 178.191 176.300 -0.104 0.000 0.992 403 D CA 0.858 54.817 54.000 -0.068 0.000 0.833 403 D CB -0.665 40.036 40.800 -0.165 0.000 0.954 403 D HN 0.390 nan 8.370 nan 0.000 0.455 404 F N 0.832 120.790 119.950 0.013 0.000 2.234 404 F HA -0.001 4.526 4.527 0.000 0.000 0.299 404 F C 2.524 178.329 175.800 0.008 0.000 1.087 404 F CA 0.738 58.744 58.000 0.010 0.000 1.340 404 F CB -0.001 39.008 39.000 0.014 0.000 1.031 404 F HN -0.166 nan 8.300 nan 0.000 0.500 405 R N 0.225 120.836 120.500 0.186 0.000 2.075 405 R HA -0.106 4.234 4.340 0.000 0.000 0.232 405 R C 2.039 178.379 176.300 0.065 0.000 1.126 405 R CA 1.071 57.236 56.100 0.109 0.000 0.963 405 R CB -0.260 30.090 30.300 0.083 0.000 0.858 405 R HN 0.217 nan 8.270 nan 0.000 0.435 406 K N 0.015 120.440 120.400 0.041 0.000 2.296 406 K HA 0.037 4.357 4.320 0.000 0.000 0.200 406 K C 1.951 178.555 176.600 0.007 0.000 1.048 406 K CA 0.808 57.104 56.287 0.015 0.000 0.966 406 K CB 0.182 32.681 32.500 -0.002 0.000 0.754 406 K HN 0.117 nan 8.250 nan 0.000 0.466 407 A N 0.997 123.821 122.820 0.006 0.000 1.872 407 A HA -0.087 4.233 4.320 0.000 0.000 0.214 407 A C 2.293 179.901 177.584 0.041 0.000 1.187 407 A CA 1.097 53.134 52.037 0.000 0.000 0.614 407 A CB -0.475 18.501 19.000 -0.041 0.000 0.826 407 A HN 0.039 nan 8.150 nan 0.000 0.442 408 V N 0.002 119.963 119.914 0.079 0.000 2.343 408 V HA -0.244 3.876 4.120 0.000 0.000 0.247 408 V C 2.465 178.583 176.094 0.041 0.000 1.051 408 V CA 2.330 64.671 62.300 0.068 0.000 1.036 408 V CB -0.885 30.985 31.823 0.078 0.000 0.654 408 V HN 0.649 nan 8.190 nan 0.000 0.451 409 E N 0.811 121.033 120.200 0.036 0.000 2.035 409 E HA -0.281 4.069 4.350 0.000 0.000 0.204 409 E C 2.299 178.909 176.600 0.016 0.000 1.025 409 E CA 2.073 58.487 56.400 0.023 0.000 0.835 409 E CB -0.331 29.380 29.700 0.020 0.000 0.764 409 E HN 0.480 nan 8.360 nan 0.000 0.457 410 K N -0.329 120.077 120.400 0.011 0.000 2.009 410 K HA -0.174 4.146 4.320 0.000 0.000 0.210 410 K C 2.229 178.832 176.600 0.005 0.000 1.049 410 K CA 1.759 58.049 56.287 0.004 0.000 0.929 410 K CB -0.274 32.223 32.500 -0.005 0.000 0.714 410 K HN 0.154 nan 8.250 nan 0.000 0.440 411 I N 0.639 121.214 120.570 0.008 0.000 2.353 411 I HA -0.227 3.943 4.170 0.000 0.000 0.248 411 I C 2.284 178.407 176.117 0.012 0.000 1.119 411 I CA 0.841 62.146 61.300 0.008 0.000 1.417 411 I CB -0.006 38.000 38.000 0.010 0.000 1.078 411 I HN 0.222 nan 8.210 nan 0.000 0.421 412 M N -0.459 119.150 119.600 0.016 0.000 2.476 412 M HA -0.115 4.365 4.480 0.000 0.000 0.262 412 M C 1.633 177.941 176.300 0.012 0.000 1.079 412 M CA 1.442 56.751 55.300 0.016 0.000 1.104 412 M CB -0.568 32.044 32.600 0.019 0.000 1.409 412 M HN 0.281 nan 8.290 nan 0.000 0.467 413 E N -0.412 119.795 120.200 0.011 0.000 2.447 413 E HA -0.084 4.267 4.350 0.000 0.000 0.195 413 E C 1.806 178.410 176.600 0.007 0.000 1.028 413 E CA 0.288 56.693 56.400 0.008 0.000 0.876 413 E CB 0.334 30.038 29.700 0.007 0.000 0.885 413 E HN 0.360 nan 8.360 nan 0.000 0.500 414 K N 1.570 121.973 120.400 0.006 0.000 2.137 414 K HA -0.033 4.287 4.320 0.000 0.000 0.202 414 K C 2.052 178.656 176.600 0.007 0.000 1.052 414 K CA 0.774 57.064 56.287 0.005 0.000 0.961 414 K CB 0.263 32.764 32.500 0.003 0.000 0.741 414 K HN -0.170 nan 8.250 nan 0.000 0.452 415 K N 0.810 121.215 120.400 0.008 0.000 2.217 415 K HA -0.042 4.278 4.320 0.000 0.000 0.202 415 K C 1.229 177.835 176.600 0.010 0.000 1.051 415 K CA 0.902 57.194 56.287 0.010 0.000 0.952 415 K CB 0.195 32.702 32.500 0.012 0.000 0.736 415 K HN -0.027 nan 8.250 nan 0.000 0.453 416 K N 1.347 121.752 120.400 0.009 0.000 2.611 416 K HA 0.024 4.344 4.320 0.000 0.000 0.193 416 K C -0.536 176.068 176.600 0.008 0.000 1.026 416 K CA -0.088 56.204 56.287 0.009 0.000 1.063 416 K CB 0.137 32.642 32.500 0.009 0.000 0.839 416 K HN -0.033 nan 8.250 nan 0.000 0.505 417 V N 2.440 122.359 119.914 0.007 0.000 2.420 417 V HA 0.018 4.138 4.120 0.000 0.000 0.274 417 V C 0.620 176.718 176.094 0.007 0.000 1.003 417 V CA 0.565 62.869 62.300 0.007 0.000 1.092 417 V CB 0.087 31.914 31.823 0.006 0.000 1.002 417 V HN 0.290 nan 8.190 nan 0.000 0.473 418 K N 0.000 120.404 120.400 0.006 0.000 2.780 418 K HA 0.000 4.320 4.320 0.000 0.000 0.191 418 K CA 0.000 56.291 56.287 0.006 0.000 0.838 418 K CB 0.000 32.504 32.500 0.006 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543