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 1p53_1_A DATA FIRST_RESID 185 DATA SEQUENCE FVLPATPPQL VSPRVLEVDT QGTVVcSLDG LFPVSEAQVH LALGDQRLNP DATA SEQUENCE TVTYGNDSFS AKASVSVTAE DEGTQRLTcA VILGNQSQET LQTVTIYSFP DATA SEQUENCE APNVILTKPE VSEGTEVTVK cEAXXXXXXX XXXXXXXXXG PRAQLLLKAT DATA SEQUENCE PEDNGRSFSc SATLEVAGQL IHKNQTRELR VLYGPRLDER DcPGNWTWPE DATA SEQUENCE NSQQTPMcQA WGNPLPELKc LKDGTFPLPI GESVTVTRDL EGTYLcRARS DATA SEQUENCE TQGEVTREVT VNVLSP 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 185 F HA 0.000 nan 4.527 nan 0.000 0.279 185 F C 0.000 175.902 175.800 0.170 0.000 0.967 185 F CA 0.000 58.105 58.000 0.176 0.000 1.383 185 F CB 0.000 39.033 39.000 0.056 0.000 1.145 186 V N 2.283 122.532 119.914 0.557 0.000 2.567 186 V HA 0.636 4.756 4.120 0.000 0.000 0.298 186 V C -1.652 174.687 176.094 0.408 0.000 1.047 186 V CA -0.419 62.079 62.300 0.330 0.000 0.880 186 V CB 1.536 33.479 31.823 0.200 0.000 1.009 186 V HN 0.858 nan 8.190 nan 0.000 0.429 187 L N 8.548 129.999 121.223 0.380 0.000 2.492 187 L HA 0.643 4.983 4.340 0.000 0.000 0.258 187 L C -2.250 174.729 176.870 0.182 0.000 1.028 187 L CA -1.511 53.493 54.840 0.274 0.000 0.900 187 L CB 1.738 43.962 42.059 0.275 0.000 1.191 187 L HN 0.433 nan 8.230 nan 0.000 0.459 188 P HA 0.046 nan 4.420 nan 0.000 0.266 188 P C -0.452 176.895 177.300 0.079 0.000 1.193 188 P CA -0.189 62.963 63.100 0.088 0.000 0.770 188 P CB 0.804 32.547 31.700 0.071 0.000 0.836 189 A N 2.184 125.040 122.820 0.060 0.000 3.091 189 A HA 0.430 4.750 4.320 0.000 0.000 0.264 189 A C 0.655 178.264 177.584 0.041 0.000 1.673 189 A CA 0.005 52.073 52.037 0.052 0.000 1.362 189 A CB -1.174 17.853 19.000 0.044 0.000 1.137 189 A HN 0.644 nan 8.150 nan 0.000 0.617 190 T N -1.407 113.173 114.554 0.043 0.000 2.933 190 T HA 0.647 4.997 4.350 0.000 0.000 0.305 190 T C -3.430 171.291 174.700 0.034 0.000 1.092 190 T CA -1.811 60.309 62.100 0.032 0.000 1.008 190 T CB 1.821 70.704 68.868 0.025 0.000 1.102 190 T HN 0.053 nan 8.240 nan 0.000 0.469 191 P HA 0.304 nan 4.420 nan 0.000 0.271 191 P C -2.352 174.961 177.300 0.021 0.000 1.216 191 P CA -0.974 62.144 63.100 0.029 0.000 0.776 191 P CB -0.073 31.641 31.700 0.023 0.000 0.881 192 P HA 0.033 nan 4.420 nan 0.000 0.272 192 P C -0.521 176.769 177.300 -0.016 0.000 1.230 192 P CA -0.123 62.979 63.100 0.002 0.000 0.788 192 P CB 0.663 32.393 31.700 0.050 0.000 0.949 193 Q N 0.977 120.744 119.800 -0.055 0.000 2.296 193 Q HA 0.260 4.600 4.340 0.000 0.000 0.262 193 Q C -1.036 174.943 176.000 -0.034 0.000 0.981 193 Q CA -0.362 55.414 55.803 -0.045 0.000 0.905 193 Q CB 0.434 29.133 28.738 -0.064 0.000 1.186 193 Q HN 0.293 nan 8.270 nan 0.000 0.399 194 L N 5.183 126.399 121.223 -0.011 0.000 2.342 194 L HA 0.384 4.724 4.340 0.000 0.000 0.276 194 L C -1.418 175.454 176.870 0.002 0.000 0.997 194 L CA -0.505 54.336 54.840 0.002 0.000 0.838 194 L CB 1.814 43.883 42.059 0.017 0.000 1.224 194 L HN 0.309 nan 8.230 nan 0.000 0.416 195 V N 4.126 124.041 119.914 0.001 0.000 2.370 195 V HA 0.829 4.949 4.120 0.000 0.000 0.283 195 V C -0.055 176.046 176.094 0.011 0.000 1.023 195 V CA -0.223 62.079 62.300 0.003 0.000 0.857 195 V CB 1.294 33.116 31.823 -0.002 0.000 0.985 195 V HN 0.843 nan 8.190 nan 0.000 0.443 196 S N 5.982 121.690 115.700 0.014 0.000 2.552 196 S HA 0.620 5.090 4.470 0.000 0.000 0.272 196 S C -3.085 171.528 174.600 0.022 0.000 1.150 196 S CA -0.921 57.290 58.200 0.019 0.000 0.849 196 S CB 2.409 65.622 63.200 0.022 0.000 1.113 196 S HN 0.606 nan 8.310 nan 0.000 0.458 197 P HA 0.316 nan 4.420 nan 0.000 0.271 197 P C 0.185 177.506 177.300 0.036 0.000 1.220 197 P CA -0.437 62.684 63.100 0.034 0.000 0.768 197 P CB 0.479 32.207 31.700 0.047 0.000 0.848 198 R N 1.188 121.705 120.500 0.028 0.000 2.328 198 R HA 0.114 4.454 4.340 0.000 0.000 0.207 198 R C 0.430 176.751 176.300 0.035 0.000 1.056 198 R CA 0.374 56.488 56.100 0.023 0.000 1.016 198 R CB -0.339 29.966 30.300 0.009 0.000 0.872 198 R HN 0.328 nan 8.270 nan 0.000 0.471 199 V N 1.164 121.112 119.914 0.057 0.000 2.841 199 V HA 0.410 4.530 4.120 0.000 0.000 0.310 199 V C -1.204 175.003 176.094 0.190 0.000 1.090 199 V CA -1.033 61.331 62.300 0.108 0.000 0.930 199 V CB 2.565 34.409 31.823 0.035 0.000 1.014 199 V HN -0.064 nan 8.190 nan 0.000 0.425 200 L N 3.073 124.458 121.223 0.270 0.000 2.543 200 L HA 0.546 4.886 4.340 0.000 0.000 0.265 200 L C -0.408 176.451 176.870 -0.018 0.000 0.945 200 L CA -0.003 54.940 54.840 0.171 0.000 0.869 200 L CB 2.051 44.152 42.059 0.069 0.000 1.294 200 L HN 0.807 nan 8.230 nan 0.000 0.405 201 E N 2.424 122.468 120.200 -0.259 0.000 2.373 201 E HA 0.371 4.721 4.350 0.000 0.000 0.263 201 E C -0.825 175.563 176.600 -0.353 0.000 1.073 201 E CA -0.640 55.305 56.400 -0.758 0.000 0.894 201 E CB 1.355 30.692 29.700 -0.605 0.000 1.008 201 E HN 0.536 nan 8.360 nan 0.000 0.420 202 V N 4.138 123.848 119.914 -0.340 0.000 2.763 202 V HA -0.095 4.025 4.120 0.000 0.000 0.306 202 V C 0.182 176.206 176.094 -0.118 0.000 1.059 202 V CA 0.717 62.918 62.300 -0.165 0.000 1.138 202 V CB 0.715 32.465 31.823 -0.122 0.000 0.940 202 V HN 0.960 nan 8.190 nan 0.000 0.489 203 D N 1.375 121.731 120.400 -0.074 0.000 3.012 203 D HA -0.142 4.498 4.640 0.000 0.000 0.222 203 D C 0.544 176.815 176.300 -0.048 0.000 1.167 203 D CA 1.547 55.516 54.000 -0.052 0.000 0.854 203 D CB -1.144 39.629 40.800 -0.044 0.000 1.107 203 D HN 0.924 nan 8.370 nan 0.000 0.421 204 T N -3.537 110.984 114.554 -0.054 0.000 2.910 204 T HA 0.585 4.935 4.350 0.000 0.000 0.287 204 T C -0.206 174.480 174.700 -0.023 0.000 1.050 204 T CA -0.812 61.266 62.100 -0.036 0.000 1.011 204 T CB 3.087 71.932 68.868 -0.037 0.000 1.195 204 T HN 0.049 nan 8.240 nan 0.000 0.540 205 Q N -0.478 119.316 119.800 -0.009 0.000 2.274 205 Q HA 0.628 4.968 4.340 0.000 0.000 0.260 205 Q C -0.311 175.693 176.000 0.006 0.000 0.974 205 Q CA -0.822 54.980 55.803 -0.003 0.000 0.876 205 Q CB 1.364 30.101 28.738 -0.001 0.000 1.297 205 Q HN 1.046 nan 8.270 nan 0.000 0.446 206 G N 0.747 109.553 108.800 0.009 0.000 2.568 206 G HA2 0.636 4.596 3.960 0.000 0.000 0.313 206 G HA3 0.636 4.596 3.960 0.000 0.000 0.313 206 G C -1.266 173.643 174.900 0.015 0.000 1.227 206 G CA -0.431 44.679 45.100 0.017 0.000 0.979 206 G HN 0.508 nan 8.290 nan 0.000 0.486 207 T N 0.252 114.817 114.554 0.018 0.000 2.949 207 T HA 0.491 4.841 4.350 0.000 0.000 0.300 207 T C -0.581 174.129 174.700 0.018 0.000 0.988 207 T CA -0.222 61.887 62.100 0.016 0.000 0.993 207 T CB 1.500 70.376 68.868 0.014 0.000 0.984 207 T HN 0.364 nan 8.240 nan 0.000 0.442 208 V N 3.720 123.645 119.914 0.018 0.000 2.547 208 V HA 0.714 4.834 4.120 0.000 0.000 0.299 208 V C -0.383 175.724 176.094 0.022 0.000 1.040 208 V CA -0.670 61.642 62.300 0.021 0.000 0.913 208 V CB 2.054 33.892 31.823 0.025 0.000 0.992 208 V HN 0.670 nan 8.190 nan 0.000 0.449 209 V N 3.258 123.184 119.914 0.020 0.000 2.569 209 V HA 0.400 4.520 4.120 0.000 0.000 0.301 209 V C -0.566 175.537 176.094 0.014 0.000 1.044 209 V CA -0.467 61.843 62.300 0.016 0.000 0.874 209 V CB 1.768 33.592 31.823 0.001 0.000 1.002 209 V HN 1.017 nan 8.190 nan 0.000 0.424 210 c N 5.011 123.633 118.600 0.036 0.000 2.456 210 c HA 0.966 5.536 4.570 0.000 0.000 0.325 210 c C 0.267 174.310 174.090 -0.079 0.000 1.217 210 c CA 0.112 56.460 56.329 0.031 0.000 1.687 210 c CB 0.945 43.534 42.510 0.132 0.000 2.270 210 c HN 1.125 nan 8.230 nan 0.000 0.499 211 S N 4.710 120.253 115.700 -0.263 0.000 2.596 211 S HA 0.887 5.357 4.470 0.000 0.000 0.270 211 S C -1.434 172.787 174.600 -0.631 0.000 1.155 211 S CA -0.699 57.118 58.200 -0.638 0.000 0.827 211 S CB 1.609 64.596 63.200 -0.354 0.000 1.130 211 S HN 1.351 nan 8.310 nan 0.000 0.467 212 L N 1.239 121.965 121.223 -0.827 0.000 2.672 212 L HA 0.740 5.080 4.340 0.000 0.000 0.256 212 L C -2.266 174.470 176.870 -0.225 0.000 0.946 212 L CA -0.112 54.500 54.840 -0.380 0.000 0.889 212 L CB 2.067 44.009 42.059 -0.194 0.000 1.441 212 L HN 1.141 nan 8.230 nan 0.000 0.418 213 D N 1.578 121.939 120.400 -0.065 0.000 2.592 213 D HA 0.712 5.352 4.640 0.000 0.000 0.263 213 D C 0.533 176.867 176.300 0.057 0.000 1.132 213 D CA -0.061 53.948 54.000 0.015 0.000 0.996 213 D CB 1.435 42.235 40.800 0.001 0.000 1.442 213 D HN 1.136 nan 8.370 nan 0.000 0.486 214 G N -0.698 108.150 108.800 0.079 0.000 2.136 214 G HA2 -0.130 3.830 3.960 0.000 0.000 0.242 214 G HA3 -0.130 3.830 3.960 0.000 0.000 0.242 214 G C 0.073 175.050 174.900 0.128 0.000 0.989 214 G CA 0.608 45.759 45.100 0.084 0.000 0.682 214 G HN 0.904 nan 8.290 nan 0.000 0.522 215 L N -2.736 118.590 121.223 0.171 0.000 2.322 215 L HA 1.040 5.381 4.340 0.000 0.000 0.269 215 L C -0.442 176.606 176.870 0.297 0.000 1.012 215 L CA -1.667 53.306 54.840 0.221 0.000 0.815 215 L CB 2.112 44.295 42.059 0.206 0.000 1.295 215 L HN 0.317 nan 8.230 nan 0.000 0.438 216 F N 1.583 121.601 119.950 0.113 0.000 2.622 216 F HA 0.635 5.162 4.527 0.000 0.000 0.318 216 F C -2.954 172.916 175.800 0.115 0.000 1.135 216 F CA -1.564 56.487 58.000 0.086 0.000 1.015 216 F CB 2.346 41.389 39.000 0.071 0.000 1.275 216 F HN 0.286 nan 8.300 nan 0.000 0.457 217 P HA 0.201 nan 4.420 nan 0.000 0.288 217 P C 0.624 177.726 177.300 -0.330 0.000 1.363 217 P CA -0.049 62.582 63.100 -0.781 0.000 0.837 217 P CB 1.560 32.767 31.700 -0.823 0.000 0.981 218 V N 3.822 123.633 119.914 -0.170 0.000 2.370 218 V HA -0.302 3.818 4.120 0.000 0.000 0.252 218 V C 2.013 177.929 176.094 -0.298 0.000 1.068 218 V CA 3.074 65.325 62.300 -0.082 0.000 1.061 218 V CB -0.839 31.045 31.823 0.102 0.000 0.656 218 V HN 0.620 nan 8.190 nan 0.000 0.455 219 S N -1.136 114.244 115.700 -0.534 0.000 2.442 219 S HA -0.173 4.297 4.470 0.000 0.000 0.236 219 S C 1.654 176.040 174.600 -0.356 0.000 1.007 219 S CA 1.554 59.325 58.200 -0.715 0.000 0.965 219 S CB -0.420 62.431 63.200 -0.583 0.000 0.773 219 S HN 0.821 nan 8.310 nan 0.000 0.504 220 E N 1.145 121.176 120.200 -0.282 0.000 2.447 220 E HA 0.359 4.709 4.350 0.000 0.000 0.195 220 E C 0.759 177.241 176.600 -0.197 0.000 1.028 220 E CA 0.148 56.420 56.400 -0.212 0.000 0.876 220 E CB 0.182 29.753 29.700 -0.214 0.000 0.885 220 E HN 0.668 nan 8.360 nan 0.000 0.500 221 A N 1.611 124.309 122.820 -0.202 0.000 2.445 221 A HA 0.062 4.382 4.320 0.000 0.000 0.242 221 A C 0.154 177.605 177.584 -0.223 0.000 1.075 221 A CA -0.032 51.875 52.037 -0.217 0.000 0.777 221 A CB 0.388 19.272 19.000 -0.193 0.000 1.013 221 A HN -0.016 nan 8.150 nan 0.000 0.493 222 Q N 0.992 120.640 119.800 -0.254 0.000 2.290 222 Q HA 0.441 4.781 4.340 0.000 0.000 0.259 222 Q C -1.031 174.763 176.000 -0.342 0.000 0.941 222 Q CA -0.376 55.269 55.803 -0.264 0.000 0.912 222 Q CB 1.757 30.320 28.738 -0.292 0.000 1.244 222 Q HN 0.437 nan 8.270 nan 0.000 0.441 223 V N 3.979 123.743 119.914 -0.252 0.000 2.347 223 V HA 0.218 4.338 4.120 0.000 0.000 0.280 223 V C -0.611 175.527 176.094 0.074 0.000 1.021 223 V CA -0.770 61.417 62.300 -0.189 0.000 0.847 223 V CB 0.954 32.603 31.823 -0.289 0.000 0.990 223 V HN 0.595 nan 8.190 nan 0.000 0.444 224 H N 4.899 123.949 119.070 -0.032 0.000 2.581 224 H HA 0.633 5.189 4.556 0.000 0.000 0.308 224 H C -0.693 174.640 175.328 0.009 0.000 1.040 224 H CA -0.829 55.210 56.048 -0.014 0.000 1.231 224 H CB 1.487 31.242 29.762 -0.012 0.000 1.396 224 H HN 0.410 nan 8.280 nan 0.000 0.467 225 L N 2.592 123.886 121.223 0.117 0.000 2.346 225 L HA 0.777 5.117 4.340 0.000 0.000 0.276 225 L C -0.699 176.192 176.870 0.034 0.000 1.006 225 L CA -0.435 54.449 54.840 0.073 0.000 0.817 225 L CB 1.372 43.469 42.059 0.064 0.000 1.272 225 L HN 0.787 nan 8.230 nan 0.000 0.421 226 A N 4.039 126.876 122.820 0.029 0.000 2.594 226 A HA 0.651 4.971 4.320 0.000 0.000 0.296 226 A C -2.341 175.251 177.584 0.014 0.000 1.056 226 A CA -0.503 51.541 52.037 0.010 0.000 0.693 226 A CB 1.211 20.208 19.000 -0.006 0.000 1.278 226 A HN 0.627 nan 8.150 nan 0.000 0.408 227 L N 2.330 123.558 121.223 0.008 0.000 2.342 227 L HA 0.720 5.060 4.340 0.000 0.000 0.276 227 L C 0.824 177.697 176.870 0.005 0.000 0.997 227 L CA 1.625 56.471 54.840 0.010 0.000 0.838 227 L CB 0.838 42.904 42.059 0.011 0.000 1.224 227 L HN 2.550 nan 8.230 nan 0.000 0.416 228 G N 4.590 113.394 108.800 0.007 0.000 2.550 228 G HA2 -0.368 3.592 3.960 0.000 0.000 0.277 228 G HA3 -0.368 3.592 3.960 0.000 0.000 0.277 228 G C 0.205 175.104 174.900 -0.001 0.000 1.190 228 G CA 0.505 45.608 45.100 0.004 0.000 0.971 228 G HN 1.054 nan 8.290 nan 0.000 0.559 229 D N 0.739 121.136 120.400 -0.005 0.000 2.336 229 D HA 0.184 4.824 4.640 0.000 0.000 0.228 229 D C 0.926 177.218 176.300 -0.014 0.000 1.120 229 D CA 0.620 54.614 54.000 -0.010 0.000 0.839 229 D CB 0.176 40.971 40.800 -0.009 0.000 0.932 229 D HN 0.627 nan 8.370 nan 0.000 0.509 230 Q N 0.907 120.699 119.800 -0.012 0.000 2.431 230 Q HA 0.307 4.647 4.340 0.000 0.000 0.249 230 Q C -0.826 175.163 176.000 -0.019 0.000 1.025 230 Q CA -0.895 54.899 55.803 -0.015 0.000 0.835 230 Q CB 0.598 29.330 28.738 -0.010 0.000 1.207 230 Q HN -0.089 nan 8.270 nan 0.000 0.490 231 R N 2.595 123.076 120.500 -0.031 0.000 2.370 231 R HA 0.257 4.597 4.340 0.000 0.000 0.309 231 R C -0.435 175.847 176.300 -0.031 0.000 1.059 231 R CA 0.074 56.148 56.100 -0.043 0.000 0.981 231 R CB 0.210 30.465 30.300 -0.074 0.000 0.972 231 R HN 0.505 nan 8.270 nan 0.000 0.437 232 L N 2.459 123.670 121.223 -0.019 0.000 2.399 232 L HA 0.311 4.651 4.340 0.000 0.000 0.266 232 L C 0.113 176.978 176.870 -0.009 0.000 1.114 232 L CA -0.599 54.236 54.840 -0.008 0.000 0.804 232 L CB 0.712 42.774 42.059 0.005 0.000 1.146 232 L HN 0.550 nan 8.230 nan 0.000 0.451 233 N N 2.495 121.191 118.700 -0.006 0.000 2.609 233 N HA 0.338 5.078 4.740 0.000 0.000 0.234 233 N C -2.406 173.103 175.510 -0.002 0.000 1.001 233 N CA -1.124 51.922 53.050 -0.007 0.000 0.926 233 N CB 0.677 39.158 38.487 -0.010 0.000 1.130 233 N HN 0.370 nan 8.380 nan 0.000 0.510 234 P HA 0.311 nan 4.420 nan 0.000 0.281 234 P C -0.636 176.655 177.300 -0.015 0.000 1.264 234 P CA -0.357 62.744 63.100 0.002 0.000 0.824 234 P CB 1.189 32.899 31.700 0.016 0.000 1.092 235 T N 0.805 115.349 114.554 -0.018 0.000 2.874 235 T HA 0.276 4.626 4.350 0.000 0.000 0.321 235 T C 0.090 174.751 174.700 -0.064 0.000 1.075 235 T CA -0.365 61.713 62.100 -0.037 0.000 0.966 235 T CB 0.099 68.952 68.868 -0.025 0.000 1.001 235 T HN 0.085 nan 8.240 nan 0.000 0.476 236 V N 4.341 124.178 119.914 -0.128 0.000 2.555 236 V HA 0.324 4.444 4.120 0.000 0.000 0.286 236 V C 0.672 176.540 176.094 -0.378 0.000 1.044 236 V CA -0.315 61.834 62.300 -0.252 0.000 1.026 236 V CB 0.889 32.469 31.823 -0.404 0.000 0.981 236 V HN 0.824 nan 8.190 nan 0.000 0.480 237 T N 5.193 119.563 114.554 -0.307 0.000 2.786 237 T HA 0.575 4.925 4.350 0.000 0.000 0.283 237 T C -0.675 173.887 174.700 -0.229 0.000 0.992 237 T CA -0.221 61.742 62.100 -0.230 0.000 0.954 237 T CB 0.581 69.407 68.868 -0.071 0.000 0.934 237 T HN 0.431 nan 8.240 nan 0.000 0.440 238 Y N 1.020 121.373 120.300 0.088 0.000 2.403 238 Y HA 0.709 5.259 4.550 0.000 0.000 0.323 238 Y C 1.126 177.070 175.900 0.075 0.000 1.226 238 Y CA -0.404 57.755 58.100 0.099 0.000 1.235 238 Y CB 1.519 40.020 38.460 0.069 0.000 1.248 238 Y HN 0.870 nan 8.280 nan 0.000 0.489 239 G N -0.211 108.751 108.800 0.270 0.000 2.815 239 G HA2 0.055 4.015 3.960 0.000 0.000 0.305 239 G HA3 0.055 4.015 3.960 0.000 0.000 0.305 239 G C -1.341 173.642 174.900 0.138 0.000 1.277 239 G CA -1.119 44.074 45.100 0.156 0.000 0.795 239 G HN 0.591 nan 8.290 nan 0.000 0.528 240 N N 1.601 120.359 118.700 0.098 0.000 2.383 240 N HA 0.005 4.745 4.740 0.000 0.000 0.295 240 N C -0.468 175.105 175.510 0.105 0.000 1.281 240 N CA 0.516 53.618 53.050 0.087 0.000 1.048 240 N CB -0.255 38.268 38.487 0.060 0.000 1.455 240 N HN 0.424 nan 8.380 nan 0.000 0.488 241 D N 0.853 121.335 120.400 0.136 0.000 2.708 241 D HA -0.163 4.477 4.640 0.000 0.000 0.236 241 D C -0.599 175.800 176.300 0.164 0.000 1.146 241 D CA 1.048 55.148 54.000 0.167 0.000 0.662 241 D CB -1.243 39.651 40.800 0.157 0.000 1.059 241 D HN 0.648 nan 8.370 nan 0.000 0.428 242 S N -0.871 114.943 115.700 0.189 0.000 2.625 242 S HA 0.829 5.299 4.470 0.000 0.000 0.271 242 S C -0.799 173.981 174.600 0.300 0.000 1.161 242 S CA -1.157 57.148 58.200 0.173 0.000 0.820 242 S CB 2.956 66.197 63.200 0.068 0.000 1.137 242 S HN 0.348 nan 8.310 nan 0.000 0.470 243 F N -1.127 118.887 119.950 0.106 0.000 2.645 243 F HA 0.880 5.407 4.527 0.000 0.000 0.310 243 F C -1.005 174.788 175.800 -0.012 0.000 1.102 243 F CA -0.671 57.361 58.000 0.053 0.000 0.952 243 F CB 1.556 40.605 39.000 0.081 0.000 1.326 243 F HN 0.772 nan 8.300 nan 0.000 0.456 244 S N 1.933 117.680 115.700 0.079 0.000 2.733 244 S HA 0.821 5.291 4.470 0.000 0.000 0.294 244 S C -1.261 173.432 174.600 0.154 0.000 1.149 244 S CA -0.078 58.110 58.200 -0.020 0.000 1.034 244 S CB 0.782 63.954 63.200 -0.047 0.000 1.015 244 S HN 1.363 nan 8.310 nan 0.000 0.486 245 A N 4.837 127.794 122.820 0.228 0.000 2.258 245 A HA 0.686 5.006 4.320 0.000 0.000 0.316 245 A C -0.280 177.351 177.584 0.078 0.000 1.279 245 A CA -0.700 51.437 52.037 0.167 0.000 0.876 245 A CB 0.668 19.816 19.000 0.246 0.000 1.170 245 A HN 0.753 nan 8.150 nan 0.000 0.520 246 K N 2.089 122.510 120.400 0.034 0.000 2.221 246 K HA 0.777 5.097 4.320 0.000 0.000 0.258 246 K C -0.750 175.860 176.600 0.016 0.000 0.944 246 K CA -0.360 55.939 56.287 0.021 0.000 0.823 246 K CB 1.566 34.071 32.500 0.008 0.000 1.113 246 K HN 0.918 nan 8.250 nan 0.000 0.431 247 A N 2.173 125.004 122.820 0.017 0.000 2.549 247 A HA 0.544 4.864 4.320 0.000 0.000 0.297 247 A C -1.305 176.285 177.584 0.011 0.000 1.061 247 A CA -0.788 51.257 52.037 0.013 0.000 0.690 247 A CB 1.873 20.883 19.000 0.017 0.000 1.287 247 A HN 0.621 nan 8.150 nan 0.000 0.402 248 S N -0.393 115.311 115.700 0.007 0.000 2.608 248 S HA 0.733 5.203 4.470 0.000 0.000 0.291 248 S C -0.682 173.921 174.600 0.004 0.000 1.146 248 S CA -0.563 57.641 58.200 0.006 0.000 1.043 248 S CB 1.647 64.849 63.200 0.003 0.000 1.037 248 S HN 1.573 nan 8.310 nan 0.000 0.520 249 V N 1.935 121.852 119.914 0.005 0.000 2.808 249 V HA 0.678 4.798 4.120 0.000 0.000 0.308 249 V C -1.086 175.007 176.094 -0.002 0.000 1.099 249 V CA -0.276 62.025 62.300 0.002 0.000 0.920 249 V CB 2.258 34.085 31.823 0.006 0.000 1.014 249 V HN 0.861 nan 8.190 nan 0.000 0.425 250 S N 4.496 120.192 115.700 -0.006 0.000 2.482 250 S HA 0.842 5.312 4.470 0.000 0.000 0.303 250 S C -0.688 173.903 174.600 -0.014 0.000 1.091 250 S CA -0.526 57.668 58.200 -0.011 0.000 1.057 250 S CB 1.842 65.035 63.200 -0.012 0.000 1.031 250 S HN 0.723 nan 8.310 nan 0.000 0.485 251 V N 2.258 122.159 119.914 -0.022 0.000 2.919 251 V HA 0.793 4.913 4.120 0.000 0.000 0.316 251 V C 0.318 176.393 176.094 -0.032 0.000 1.077 251 V CA -0.718 61.567 62.300 -0.026 0.000 0.977 251 V CB 2.195 34.000 31.823 -0.030 0.000 1.039 251 V HN 1.054 nan 8.190 nan 0.000 0.441 252 T N -0.880 113.657 114.554 -0.028 0.000 2.831 252 T HA 0.675 5.025 4.350 0.000 0.000 0.287 252 T C 1.035 175.718 174.700 -0.027 0.000 1.070 252 T CA 0.026 62.109 62.100 -0.028 0.000 1.010 252 T CB 1.714 70.570 68.868 -0.020 0.000 1.264 252 T HN 0.819 nan 8.240 nan 0.000 0.532 253 A N 0.499 123.305 122.820 -0.023 0.000 1.948 253 A HA -0.145 4.175 4.320 0.000 0.000 0.220 253 A C 2.105 179.683 177.584 -0.010 0.000 1.177 253 A CA 2.137 54.164 52.037 -0.017 0.000 0.636 253 A CB -1.290 17.703 19.000 -0.012 0.000 0.815 253 A HN 1.004 nan 8.150 nan 0.000 0.449 254 E N -0.130 120.065 120.200 -0.009 0.000 2.153 254 E HA -0.202 4.148 4.350 0.000 0.000 0.194 254 E C 0.511 177.108 176.600 -0.004 0.000 0.988 254 E CA 1.240 57.636 56.400 -0.006 0.000 0.811 254 E CB -0.437 29.259 29.700 -0.006 0.000 0.746 254 E HN 0.540 nan 8.360 nan 0.000 0.466 255 D N 1.376 121.772 120.400 -0.007 0.000 2.349 255 D HA -0.002 4.638 4.640 0.000 0.000 0.224 255 D C -0.177 176.124 176.300 0.001 0.000 1.029 255 D CA 0.268 54.266 54.000 -0.003 0.000 0.879 255 D CB -0.091 40.705 40.800 -0.007 0.000 0.906 255 D HN 0.340 nan 8.370 nan 0.000 0.528 256 E N 0.749 120.949 120.200 0.001 0.000 2.529 256 E HA 0.263 4.613 4.350 0.000 0.000 0.259 256 E C 0.925 177.537 176.600 0.019 0.000 0.966 256 E CA 0.392 56.798 56.400 0.011 0.000 0.937 256 E CB 0.515 30.222 29.700 0.012 0.000 0.923 256 E HN 0.241 nan 8.360 nan 0.000 0.468 257 G N 2.315 111.133 108.800 0.031 0.000 2.362 257 G HA2 -0.167 3.793 3.960 0.000 0.000 0.517 257 G HA3 -0.167 3.793 3.960 0.000 0.000 0.517 257 G C -0.535 174.383 174.900 0.029 0.000 1.256 257 G CA -0.793 44.323 45.100 0.028 0.000 1.027 257 G HN 0.440 nan 8.290 nan 0.000 0.491 258 T N 2.269 116.835 114.554 0.021 0.000 2.814 258 T HA 0.545 4.895 4.350 0.000 0.000 0.297 258 T C 0.077 174.787 174.700 0.017 0.000 0.956 258 T CA 0.188 62.300 62.100 0.020 0.000 1.123 258 T CB 0.893 69.769 68.868 0.013 0.000 0.902 258 T HN 0.515 nan 8.240 nan 0.000 0.528 259 Q N 2.227 122.038 119.800 0.019 0.000 2.351 259 Q HA 0.469 4.809 4.340 0.000 0.000 0.273 259 Q C -0.336 175.674 176.000 0.016 0.000 1.077 259 Q CA -0.805 55.008 55.803 0.016 0.000 0.843 259 Q CB 2.343 31.090 28.738 0.016 0.000 1.367 259 Q HN 0.512 nan 8.270 nan 0.000 0.449 260 R N 1.166 121.674 120.500 0.014 0.000 2.295 260 R HA 0.439 4.779 4.340 0.000 0.000 0.324 260 R C -0.972 175.339 176.300 0.018 0.000 0.968 260 R CA -0.633 55.476 56.100 0.016 0.000 0.837 260 R CB 0.657 30.966 30.300 0.015 0.000 1.133 260 R HN 0.377 nan 8.270 nan 0.000 0.450 261 L N 4.166 125.402 121.223 0.021 0.000 2.282 261 L HA 0.481 4.821 4.340 0.000 0.000 0.288 261 L C -0.711 176.176 176.870 0.028 0.000 1.033 261 L CA 0.186 55.040 54.840 0.024 0.000 0.807 261 L CB 1.750 43.824 42.059 0.024 0.000 1.209 261 L HN 0.774 nan 8.230 nan 0.000 0.423 262 T N 1.673 116.247 114.554 0.034 0.000 2.900 262 T HA 0.586 4.936 4.350 0.000 0.000 0.295 262 T C -0.887 173.848 174.700 0.059 0.000 1.044 262 T CA -0.717 61.409 62.100 0.043 0.000 0.995 262 T CB 1.256 70.150 68.868 0.043 0.000 1.072 262 T HN 0.763 nan 8.240 nan 0.000 0.473 263 c N 2.869 121.509 118.600 0.067 0.000 2.431 263 c HA 0.900 5.470 4.570 0.000 0.000 0.321 263 c C -0.244 173.900 174.090 0.089 0.000 1.202 263 c CA -0.023 56.359 56.329 0.089 0.000 1.398 263 c CB -0.283 42.283 42.510 0.093 0.000 2.047 263 c HN 1.307 nan 8.230 nan 0.000 0.465 264 A N 5.176 128.054 122.820 0.096 0.000 2.374 264 A HA 0.796 5.116 4.320 0.000 0.000 0.305 264 A C -1.229 176.358 177.584 0.005 0.000 1.053 264 A CA -0.361 51.709 52.037 0.055 0.000 0.726 264 A CB 1.356 20.387 19.000 0.052 0.000 1.229 264 A HN 0.931 nan 8.150 nan 0.000 0.431 265 V N 3.549 123.471 119.914 0.015 0.000 2.384 265 V HA 0.497 4.617 4.120 0.000 0.000 0.287 265 V C -0.407 175.634 176.094 -0.088 0.000 1.020 265 V CA -0.147 62.145 62.300 -0.014 0.000 0.850 265 V CB 0.981 32.893 31.823 0.149 0.000 0.987 265 V HN 0.717 nan 8.190 nan 0.000 0.436 266 I N 5.783 126.236 120.570 -0.194 0.000 2.465 266 I HA 0.575 4.745 4.170 0.000 0.000 0.291 266 I C -0.780 175.173 176.117 -0.273 0.000 1.014 266 I CA -0.463 60.706 61.300 -0.219 0.000 1.093 266 I CB 2.057 39.897 38.000 -0.266 0.000 1.267 266 I HN 0.356 nan 8.210 nan 0.000 0.431 267 L N 5.075 126.084 121.223 -0.358 0.000 2.438 267 L HA 0.622 4.962 4.340 0.000 0.000 0.270 267 L C 0.709 177.036 176.870 -0.905 0.000 0.972 267 L CA -0.206 54.247 54.840 -0.644 0.000 0.831 267 L CB 1.804 43.394 42.059 -0.781 0.000 1.273 267 L HN 0.928 nan 8.230 nan 0.000 0.405 268 G N 3.375 111.756 108.800 -0.697 0.000 2.591 268 G HA2 -0.348 3.612 3.960 0.000 0.000 0.298 268 G HA3 -0.348 3.612 3.960 0.000 0.000 0.298 268 G C 0.479 175.295 174.900 -0.140 0.000 1.195 268 G CA 0.514 45.398 45.100 -0.361 0.000 0.989 268 G HN 0.679 nan 8.290 nan 0.000 0.551 269 N N 1.846 120.566 118.700 0.034 0.000 2.238 269 N HA 0.167 4.907 4.740 0.000 0.000 0.222 269 N C 0.405 175.952 175.510 0.062 0.000 1.133 269 N CA 0.398 53.477 53.050 0.048 0.000 0.854 269 N CB 0.853 39.390 38.487 0.083 0.000 1.041 269 N HN 0.633 nan 8.380 nan 0.000 0.510 270 Q N 0.246 120.078 119.800 0.054 0.000 2.345 270 Q HA 0.504 4.844 4.340 0.000 0.000 0.268 270 Q C -0.547 175.450 176.000 -0.005 0.000 1.054 270 Q CA -0.625 55.223 55.803 0.075 0.000 0.835 270 Q CB 2.259 31.123 28.738 0.211 0.000 1.339 270 Q HN 0.113 nan 8.270 nan 0.000 0.447 271 S N 1.705 117.413 115.700 0.014 0.000 2.548 271 S HA 0.468 4.938 4.470 0.000 0.000 0.276 271 S C -1.270 173.343 174.600 0.023 0.000 1.129 271 S CA -0.989 57.206 58.200 -0.007 0.000 0.931 271 S CB 1.761 64.947 63.200 -0.024 0.000 1.068 271 S HN 0.408 nan 8.310 nan 0.000 0.480 272 Q N 2.048 121.866 119.800 0.029 0.000 2.322 272 Q HA 0.546 4.886 4.340 0.000 0.000 0.265 272 Q C -0.883 175.144 176.000 0.044 0.000 0.985 272 Q CA -0.289 55.540 55.803 0.044 0.000 0.849 272 Q CB 1.997 30.771 28.738 0.060 0.000 1.274 272 Q HN 0.907 nan 8.270 nan 0.000 0.449 273 E N 1.104 121.328 120.200 0.041 0.000 2.266 273 E HA 0.560 4.910 4.350 0.000 0.000 0.268 273 E C -1.148 175.476 176.600 0.040 0.000 0.879 273 E CA -0.416 56.010 56.400 0.044 0.000 0.762 273 E CB 1.634 31.358 29.700 0.040 0.000 1.199 273 E HN 0.389 nan 8.360 nan 0.000 0.422 274 T N 3.857 118.436 114.554 0.042 0.000 2.812 274 T HA 0.444 4.794 4.350 0.000 0.000 0.282 274 T C -0.642 174.077 174.700 0.033 0.000 0.990 274 T CA -0.540 61.580 62.100 0.034 0.000 0.960 274 T CB 0.485 69.373 68.868 0.032 0.000 0.948 274 T HN 0.313 nan 8.240 nan 0.000 0.438 275 L N 3.391 124.630 121.223 0.026 0.000 2.322 275 L HA 0.633 4.973 4.340 0.000 0.000 0.281 275 L C 0.071 176.953 176.870 0.020 0.000 1.014 275 L CA -0.731 54.123 54.840 0.024 0.000 0.815 275 L CB 1.643 43.715 42.059 0.021 0.000 1.247 275 L HN 0.483 nan 8.230 nan 0.000 0.421 276 Q N 0.924 120.736 119.800 0.020 0.000 2.501 276 Q HA 0.563 4.903 4.340 0.000 0.000 0.288 276 Q C -1.280 174.730 176.000 0.017 0.000 1.051 276 Q CA -0.827 54.986 55.803 0.017 0.000 0.788 276 Q CB 3.212 31.961 28.738 0.018 0.000 1.469 276 Q HN 0.525 nan 8.270 nan 0.000 0.416 277 T N 0.583 115.147 114.554 0.015 0.000 2.888 277 T HA 0.630 4.980 4.350 0.000 0.000 0.284 277 T C -0.973 173.738 174.700 0.020 0.000 1.017 277 T CA -0.509 61.600 62.100 0.016 0.000 1.022 277 T CB 1.287 70.163 68.868 0.012 0.000 1.013 277 T HN 0.253 nan 8.240 nan 0.000 0.465 278 V N 2.461 122.390 119.914 0.024 0.000 2.623 278 V HA 0.431 4.551 4.120 0.000 0.000 0.304 278 V C -0.145 175.974 176.094 0.041 0.000 1.054 278 V CA -0.863 61.458 62.300 0.034 0.000 0.882 278 V CB 2.248 34.091 31.823 0.035 0.000 1.002 278 V HN 0.985 nan 8.190 nan 0.000 0.424 279 T N 6.006 120.593 114.554 0.056 0.000 2.744 279 T HA 0.622 4.972 4.350 0.000 0.000 0.291 279 T C -0.294 174.487 174.700 0.135 0.000 0.957 279 T CA -0.119 62.025 62.100 0.073 0.000 1.002 279 T CB 0.747 69.647 68.868 0.053 0.000 0.919 279 T HN 0.308 nan 8.240 nan 0.000 0.468 280 I N 5.012 125.646 120.570 0.105 0.000 2.315 280 I HA 0.372 4.542 4.170 0.000 0.000 0.291 280 I C -0.198 175.998 176.117 0.132 0.000 1.006 280 I CA -0.727 60.625 61.300 0.088 0.000 1.265 280 I CB 0.219 38.230 38.000 0.019 0.000 1.387 280 I HN 0.596 nan 8.210 nan 0.000 0.475 281 Y N 3.066 123.370 120.300 0.007 0.000 2.602 281 Y HA 0.827 5.377 4.550 0.000 0.000 0.342 281 Y C -0.407 175.515 175.900 0.036 0.000 1.029 281 Y CA -1.557 56.546 58.100 0.005 0.000 1.080 281 Y CB 1.487 39.933 38.460 -0.022 0.000 1.284 281 Y HN 0.384 nan 8.280 nan 0.000 0.485 282 S N 2.489 118.246 115.700 0.094 0.000 2.596 282 S HA 0.546 5.016 4.470 0.000 0.000 0.318 282 S C -2.050 172.712 174.600 0.269 0.000 1.097 282 S CA -0.466 57.767 58.200 0.054 0.000 1.080 282 S CB 0.060 63.288 63.200 0.048 0.000 0.991 282 S HN 0.554 nan 8.310 nan 0.000 0.471 283 F N 7.321 127.320 119.950 0.081 0.000 2.443 283 F HA 0.527 5.054 4.527 0.000 0.000 0.369 283 F C -2.640 173.199 175.800 0.066 0.000 1.090 283 F CA -2.692 55.397 58.000 0.149 0.000 1.129 283 F CB 0.859 40.040 39.000 0.300 0.000 1.367 283 F HN 0.339 nan 8.300 nan 0.000 0.465 284 P HA 0.166 nan 4.420 nan 0.000 0.264 284 P C -0.665 176.562 177.300 -0.122 0.000 1.193 284 P CA -0.005 63.124 63.100 0.047 0.000 0.763 284 P CB 0.614 32.364 31.700 0.084 0.000 0.810 285 A N 6.297 129.025 122.820 -0.152 0.000 2.520 285 A HA 0.251 4.571 4.320 0.000 0.000 0.245 285 A C -1.814 175.690 177.584 -0.134 0.000 1.072 285 A CA -0.966 50.948 52.037 -0.206 0.000 0.761 285 A CB -0.811 18.110 19.000 -0.132 0.000 1.004 285 A HN 0.416 nan 8.150 nan 0.000 0.499 286 P HA 0.066 nan 4.420 nan 0.000 0.260 286 P C -0.733 176.545 177.300 -0.038 0.000 1.651 286 P CA -0.281 62.783 63.100 -0.061 0.000 1.139 286 P CB -0.031 31.640 31.700 -0.049 0.000 1.756 287 N N 1.922 120.606 118.700 -0.027 0.000 2.492 287 N HA 0.093 4.833 4.740 0.000 0.000 0.262 287 N C 0.085 175.590 175.510 -0.008 0.000 1.202 287 N CA -0.119 52.920 53.050 -0.018 0.000 0.926 287 N CB 1.264 39.741 38.487 -0.017 0.000 1.078 287 N HN 0.144 nan 8.380 nan 0.000 0.454 288 V N 3.965 123.878 119.914 -0.002 0.000 2.408 288 V HA 0.177 4.297 4.120 0.000 0.000 0.267 288 V C 0.514 176.597 176.094 -0.018 0.000 1.047 288 V CA -0.405 61.896 62.300 0.000 0.000 0.937 288 V CB 0.598 32.437 31.823 0.027 0.000 0.999 288 V HN 0.429 nan 8.190 nan 0.000 0.472 289 I N 6.780 127.329 120.570 -0.035 0.000 2.306 289 I HA 0.382 4.552 4.170 0.000 0.000 0.288 289 I C -0.095 175.972 176.117 -0.083 0.000 1.036 289 I CA -0.253 61.019 61.300 -0.046 0.000 1.221 289 I CB 1.030 39.008 38.000 -0.038 0.000 1.385 289 I HN 0.415 nan 8.210 nan 0.000 0.472 290 L N 6.163 127.336 121.223 -0.083 0.000 2.282 290 L HA 0.293 4.633 4.340 0.000 0.000 0.288 290 L C 1.708 178.528 176.870 -0.084 0.000 1.033 290 L CA -0.388 54.379 54.840 -0.121 0.000 0.807 290 L CB 1.855 43.850 42.059 -0.107 0.000 1.209 290 L HN 0.678 nan 8.230 nan 0.000 0.423 291 T N 0.469 114.967 114.554 -0.093 0.000 2.597 291 T HA -0.204 4.146 4.350 0.000 0.000 0.267 291 T C 0.627 175.300 174.700 -0.044 0.000 1.053 291 T CA 1.217 63.280 62.100 -0.062 0.000 1.165 291 T CB -0.141 68.690 68.868 -0.061 0.000 0.863 291 T HN 0.451 nan 8.240 nan 0.000 0.427 292 K N 1.399 121.772 120.400 -0.045 0.000 2.601 292 K HA 0.300 4.620 4.320 0.000 0.000 0.249 292 K C -2.187 174.399 176.600 -0.023 0.000 0.966 292 K CA -2.005 54.267 56.287 -0.026 0.000 0.827 292 K CB 2.870 35.360 32.500 -0.016 0.000 1.178 292 K HN -0.021 nan 8.250 nan 0.000 0.437 293 P HA -0.188 nan 4.420 nan 0.000 0.216 293 P C -0.270 177.041 177.300 0.018 0.000 1.153 293 P CA 1.216 64.317 63.100 0.002 0.000 0.848 293 P CB 0.461 32.163 31.700 0.004 0.000 0.787 294 E N -0.270 119.937 120.200 0.012 0.000 2.151 294 E HA 0.484 4.834 4.350 0.000 0.000 0.275 294 E C -1.417 175.193 176.600 0.017 0.000 0.936 294 E CA -0.725 55.686 56.400 0.018 0.000 0.777 294 E CB 1.559 31.265 29.700 0.010 0.000 1.108 294 E HN -0.238 nan 8.360 nan 0.000 0.401 295 V N 2.606 122.537 119.914 0.028 0.000 3.159 295 V HA 0.404 4.524 4.120 0.000 0.000 0.308 295 V C -0.797 175.323 176.094 0.042 0.000 1.190 295 V CA -0.709 61.608 62.300 0.029 0.000 1.037 295 V CB 2.525 34.365 31.823 0.028 0.000 1.060 295 V HN 0.850 nan 8.190 nan 0.000 0.437 296 S N 1.215 116.940 115.700 0.042 0.000 2.565 296 S HA 0.517 4.987 4.470 0.000 0.000 0.290 296 S C -0.201 174.440 174.600 0.068 0.000 1.150 296 S CA -0.545 57.689 58.200 0.057 0.000 1.058 296 S CB 1.396 64.624 63.200 0.046 0.000 1.032 296 S HN 0.867 nan 8.310 nan 0.000 0.510 297 E N 0.806 121.062 120.200 0.094 0.000 2.900 297 E HA 0.158 4.508 4.350 0.000 0.000 0.259 297 E C 1.281 177.923 176.600 0.070 0.000 0.918 297 E CA 1.203 57.653 56.400 0.084 0.000 0.960 297 E CB -0.627 29.143 29.700 0.117 0.000 0.908 297 E HN 1.222 nan 8.360 nan 0.000 0.511 298 G N 3.313 112.146 108.800 0.054 0.000 2.259 298 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 298 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 298 G C 0.374 175.296 174.900 0.036 0.000 1.001 298 G CA 0.114 45.241 45.100 0.046 0.000 0.627 298 G HN 0.655 nan 8.290 nan 0.000 0.501 299 T N 2.547 117.122 114.554 0.035 0.000 2.926 299 T HA 0.432 4.782 4.350 0.000 0.000 0.307 299 T C 0.166 174.879 174.700 0.021 0.000 1.059 299 T CA 0.034 62.149 62.100 0.025 0.000 1.122 299 T CB 1.394 70.276 68.868 0.023 0.000 0.972 299 T HN 0.221 nan 8.240 nan 0.000 0.545 300 E N 1.796 122.003 120.200 0.012 0.000 2.316 300 E HA 0.280 4.631 4.350 0.000 0.000 0.275 300 E C -0.722 175.873 176.600 -0.008 0.000 1.029 300 E CA -0.082 56.322 56.400 0.006 0.000 0.871 300 E CB 1.142 30.843 29.700 0.002 0.000 1.022 300 E HN 0.267 nan 8.360 nan 0.000 0.418 301 V N 3.399 123.304 119.914 -0.015 0.000 2.540 301 V HA 0.319 4.439 4.120 0.000 0.000 0.302 301 V C 0.007 176.046 176.094 -0.092 0.000 1.035 301 V CA -0.627 61.639 62.300 -0.057 0.000 0.873 301 V CB 2.250 34.037 31.823 -0.059 0.000 0.992 301 V HN 0.594 nan 8.190 nan 0.000 0.428 302 T N 4.144 118.626 114.554 -0.120 0.000 2.807 302 T HA 0.660 5.010 4.350 0.000 0.000 0.279 302 T C -0.602 173.981 174.700 -0.195 0.000 0.993 302 T CA -0.416 61.610 62.100 -0.123 0.000 0.970 302 T CB 1.649 70.472 68.868 -0.076 0.000 0.950 302 T HN 0.366 nan 8.240 nan 0.000 0.441 303 V N 4.725 124.517 119.914 -0.202 0.000 2.483 303 V HA 0.626 4.746 4.120 0.000 0.000 0.297 303 V C -0.297 175.734 176.094 -0.106 0.000 1.027 303 V CA -0.964 61.197 62.300 -0.232 0.000 0.855 303 V CB 1.449 33.042 31.823 -0.384 0.000 0.995 303 V HN 0.926 nan 8.190 nan 0.000 0.424 304 K N 2.811 123.164 120.400 -0.078 0.000 2.512 304 K HA 0.806 5.126 4.320 0.000 0.000 0.263 304 K C -1.394 175.193 176.600 -0.022 0.000 0.966 304 K CA -0.688 55.578 56.287 -0.035 0.000 0.851 304 K CB 1.995 34.478 32.500 -0.029 0.000 1.395 304 K HN 0.494 nan 8.250 nan 0.000 0.440 305 c N 0.782 119.380 118.600 -0.003 0.000 2.366 305 c HA 0.543 5.113 4.570 0.000 0.000 0.345 305 c C -0.570 173.523 174.090 0.005 0.000 1.209 305 c CA -0.396 55.936 56.329 0.005 0.000 2.050 305 c CB 0.165 42.686 42.510 0.019 0.000 2.359 305 c HN 0.890 nan 8.230 nan 0.000 0.527 306 E N 0.724 120.926 120.200 0.004 0.000 2.313 306 E HA 0.592 4.942 4.350 0.000 0.000 0.280 306 E C -0.864 175.740 176.600 0.007 0.000 0.898 306 E CA -0.017 56.387 56.400 0.006 0.000 0.803 306 E CB 1.696 31.396 29.700 0.000 0.000 1.286 306 E HN 0.905 nan 8.360 nan 0.000 0.401 325 P HA 0.493 nan 4.420 nan 0.000 0.271 325 P C -0.103 177.202 177.300 0.010 0.000 1.218 325 P CA -0.325 62.780 63.100 0.008 0.000 0.780 325 P CB 0.596 32.301 31.700 0.008 0.000 0.901 326 R N 1.516 122.021 120.500 0.008 0.000 2.216 326 R HA 0.619 4.959 4.340 0.000 0.000 0.332 326 R C -0.336 175.968 176.300 0.008 0.000 1.056 326 R CA -0.445 55.660 56.100 0.008 0.000 0.901 326 R CB 1.032 31.335 30.300 0.005 0.000 1.039 326 R HN 0.520 nan 8.270 nan 0.000 0.456 327 A N 3.569 126.395 122.820 0.010 0.000 2.317 327 A HA 0.386 4.706 4.320 0.000 0.000 0.327 327 A C -0.548 177.040 177.584 0.007 0.000 1.178 327 A CA -0.645 51.399 52.037 0.010 0.000 0.817 327 A CB 0.996 20.005 19.000 0.016 0.000 1.189 327 A HN 0.702 nan 8.150 nan 0.000 0.489 328 Q N 0.339 120.141 119.800 0.003 0.000 2.433 328 Q HA 0.560 4.900 4.340 0.000 0.000 0.279 328 Q C -1.643 174.357 176.000 0.000 0.000 1.105 328 Q CA -1.006 54.793 55.803 -0.005 0.000 0.815 328 Q CB 2.649 31.377 28.738 -0.016 0.000 1.403 328 Q HN 0.608 nan 8.270 nan 0.000 0.435 329 L N 2.313 123.532 121.223 -0.007 0.000 2.287 329 L HA 0.423 4.763 4.340 0.000 0.000 0.287 329 L C -1.697 175.168 176.870 -0.009 0.000 1.022 329 L CA -0.411 54.437 54.840 0.013 0.000 0.814 329 L CB 0.893 42.984 42.059 0.053 0.000 1.217 329 L HN 0.415 nan 8.230 nan 0.000 0.420 330 L N 6.615 127.844 121.223 0.011 0.000 2.334 330 L HA 0.692 5.032 4.340 0.000 0.000 0.276 330 L C -0.387 176.503 176.870 0.033 0.000 1.014 330 L CA -0.616 54.227 54.840 0.005 0.000 0.815 330 L CB 1.400 43.461 42.059 0.003 0.000 1.268 330 L HN 0.739 nan 8.230 nan 0.000 0.428 331 L N -0.274 120.970 121.223 0.036 0.000 2.653 331 L HA 0.580 4.920 4.340 0.000 0.000 0.257 331 L C -0.918 175.982 176.870 0.050 0.000 0.969 331 L CA -0.883 53.993 54.840 0.060 0.000 0.869 331 L CB 2.433 44.563 42.059 0.118 0.000 1.439 331 L HN 0.475 nan 8.230 nan 0.000 0.414 332 K N 2.294 122.722 120.400 0.046 0.000 2.262 332 K HA 0.682 5.002 4.320 0.000 0.000 0.282 332 K C 0.047 176.677 176.600 0.050 0.000 1.066 332 K CA -0.204 56.107 56.287 0.040 0.000 0.901 332 K CB 1.449 33.967 32.500 0.031 0.000 1.089 332 K HN 0.856 nan 8.250 nan 0.000 0.476 333 A N 3.317 126.170 122.820 0.055 0.000 2.546 333 A HA 0.082 4.402 4.320 0.000 0.000 0.243 333 A C 0.310 177.918 177.584 0.040 0.000 1.063 333 A CA 0.254 52.329 52.037 0.063 0.000 0.757 333 A CB -0.099 18.941 19.000 0.066 0.000 0.991 333 A HN 0.807 nan 8.150 nan 0.000 0.503 334 T N 0.194 114.762 114.554 0.024 0.000 2.942 334 T HA 0.642 4.992 4.350 0.000 0.000 0.289 334 T C -2.305 172.348 174.700 -0.079 0.000 1.044 334 T CA -1.864 60.228 62.100 -0.012 0.000 1.023 334 T CB 1.795 70.659 68.868 -0.008 0.000 1.123 334 T HN 0.202 nan 8.240 nan 0.000 0.512 335 P HA -0.010 nan 4.420 nan 0.000 0.219 335 P C 0.862 177.978 177.300 -0.307 0.000 1.146 335 P CA 0.834 63.589 63.100 -0.575 0.000 0.808 335 P CB 0.021 31.061 31.700 -1.100 0.000 0.779 336 E N -0.779 119.335 120.200 -0.144 0.000 2.472 336 E HA -0.112 4.238 4.350 0.000 0.000 0.200 336 E C 1.132 177.709 176.600 -0.039 0.000 1.046 336 E CA 0.782 57.146 56.400 -0.060 0.000 0.871 336 E CB -0.808 28.875 29.700 -0.029 0.000 0.806 336 E HN 0.353 nan 8.360 nan 0.000 0.533 337 D N -0.240 120.140 120.400 -0.033 0.000 2.354 337 D HA -0.041 4.599 4.640 0.000 0.000 0.209 337 D C 0.234 176.545 176.300 0.017 0.000 1.015 337 D CA 0.076 54.071 54.000 -0.009 0.000 0.867 337 D CB -0.252 40.568 40.800 0.033 0.000 0.933 337 D HN 0.090 nan 8.370 nan 0.000 0.520 338 N N 0.529 119.250 118.700 0.035 0.000 2.411 338 N HA 0.132 4.872 4.740 0.000 0.000 0.265 338 N C 1.211 176.746 175.510 0.042 0.000 1.266 338 N CA 1.370 54.463 53.050 0.071 0.000 0.889 338 N CB 0.376 38.951 38.487 0.147 0.000 1.069 338 N HN 0.171 nan 8.380 nan 0.000 0.476 339 G N 2.590 111.412 108.800 0.036 0.000 2.195 339 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 339 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 339 G C 0.327 175.221 174.900 -0.009 0.000 0.984 339 G CA -0.009 45.101 45.100 0.017 0.000 0.633 339 G HN 0.668 nan 8.290 nan 0.000 0.525 340 R N 0.833 121.314 120.500 -0.032 0.000 2.679 340 R HA 0.520 4.860 4.340 0.000 0.000 0.269 340 R C 0.367 176.586 176.300 -0.134 0.000 1.076 340 R CA 0.678 56.712 56.100 -0.111 0.000 1.160 340 R CB 0.713 30.902 30.300 -0.184 0.000 1.054 340 R HN 0.483 nan 8.270 nan 0.000 0.507 341 S N 1.416 116.999 115.700 -0.195 0.000 2.502 341 S HA 0.501 4.971 4.470 0.000 0.000 0.304 341 S C -0.711 173.741 174.600 -0.247 0.000 1.097 341 S CA -0.907 57.212 58.200 -0.134 0.000 1.045 341 S CB 0.886 64.061 63.200 -0.041 0.000 1.019 341 S HN 0.310 nan 8.310 nan 0.000 0.481 342 F N 1.453 121.404 119.950 0.001 0.000 2.399 342 F HA 0.673 5.200 4.527 0.000 0.000 0.328 342 F C 0.938 176.738 175.800 0.000 0.000 1.084 342 F CA -0.185 57.816 58.000 0.002 0.000 1.053 342 F CB 1.888 40.889 39.000 0.002 0.000 1.209 342 F HN 0.607 nan 8.300 nan 0.000 0.502 343 S N 0.254 116.064 115.700 0.183 0.000 2.570 343 S HA 0.601 5.071 4.470 0.000 0.000 0.286 343 S C -1.591 173.063 174.600 0.091 0.000 1.099 343 S CA -0.704 57.557 58.200 0.102 0.000 0.913 343 S CB 1.853 65.085 63.200 0.054 0.000 1.085 343 S HN 0.618 nan 8.310 nan 0.000 0.480 344 c N 3.256 121.891 118.600 0.059 0.000 2.356 344 c HA 0.715 5.285 4.570 0.000 0.000 0.324 344 c C 0.334 174.446 174.090 0.037 0.000 1.167 344 c CA -0.866 55.490 56.329 0.046 0.000 1.420 344 c CB -0.305 42.223 42.510 0.030 0.000 2.036 344 c HN 0.912 nan 8.230 nan 0.000 0.435 345 S N 2.612 118.343 115.700 0.053 0.000 2.509 345 S HA 0.934 5.404 4.470 0.000 0.000 0.297 345 S C -0.469 174.192 174.600 0.102 0.000 1.118 345 S CA -0.385 57.857 58.200 0.069 0.000 1.074 345 S CB 1.830 65.075 63.200 0.074 0.000 1.038 345 S HN 1.097 nan 8.310 nan 0.000 0.498 346 A N 1.789 124.696 122.820 0.146 0.000 2.527 346 A HA 0.957 5.277 4.320 0.000 0.000 0.293 346 A C -0.118 177.685 177.584 0.365 0.000 1.117 346 A CA -0.659 51.518 52.037 0.234 0.000 0.723 346 A CB 1.468 20.620 19.000 0.253 0.000 1.313 346 A HN 1.504 nan 8.150 nan 0.000 0.411 347 T N -1.501 113.226 114.554 0.288 0.000 2.906 347 T HA 0.715 5.065 4.350 0.000 0.000 0.295 347 T C -1.236 173.355 174.700 -0.181 0.000 1.075 347 T CA -0.605 61.530 62.100 0.060 0.000 1.005 347 T CB 1.402 70.233 68.868 -0.062 0.000 1.136 347 T HN 1.728 nan 8.240 nan 0.000 0.498 348 L N 0.815 121.736 121.223 -0.502 0.000 2.472 348 L HA 0.810 5.150 4.340 0.000 0.000 0.260 348 L C -1.217 175.362 176.870 -0.485 0.000 0.963 348 L CA -0.690 53.756 54.840 -0.657 0.000 0.829 348 L CB 2.205 43.456 42.059 -1.346 0.000 1.348 348 L HN 0.927 nan 8.230 nan 0.000 0.408 349 E N 2.762 122.754 120.200 -0.346 0.000 2.109 349 E HA 0.581 4.932 4.350 0.000 0.000 0.278 349 E C -1.537 174.906 176.600 -0.262 0.000 0.954 349 E CA -0.244 55.996 56.400 -0.266 0.000 0.779 349 E CB 1.384 30.980 29.700 -0.173 0.000 1.093 349 E HN 0.554 nan 8.360 nan 0.000 0.401 350 V N 2.925 122.670 119.914 -0.282 0.000 2.567 350 V HA 0.704 4.824 4.120 0.000 0.000 0.298 350 V C -0.413 175.577 176.094 -0.173 0.000 1.047 350 V CA 0.020 62.175 62.300 -0.242 0.000 0.880 350 V CB 0.893 32.495 31.823 -0.369 0.000 1.009 350 V HN 1.054 nan 8.190 nan 0.000 0.429 351 A N 4.387 127.143 122.820 -0.107 0.000 2.578 351 A HA 0.153 4.473 4.320 0.000 0.000 0.298 351 A C 1.979 179.519 177.584 -0.073 0.000 1.472 351 A CA 1.380 53.373 52.037 -0.072 0.000 0.734 351 A CB -1.773 17.195 19.000 -0.053 0.000 1.091 351 A HN 3.023 nan 8.150 nan 0.000 0.426 352 G N -1.671 107.083 108.800 -0.076 0.000 2.200 352 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 352 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 352 G C 0.131 174.986 174.900 -0.075 0.000 0.993 352 G CA 1.556 46.616 45.100 -0.066 0.000 0.701 352 G HN 1.781 nan 8.290 nan 0.000 0.524 353 Q N -0.872 118.865 119.800 -0.105 0.000 2.309 353 Q HA 0.682 5.022 4.340 0.000 0.000 0.264 353 Q C -0.883 175.014 176.000 -0.170 0.000 1.008 353 Q CA -1.177 54.559 55.803 -0.112 0.000 0.853 353 Q CB 1.267 29.941 28.738 -0.107 0.000 1.314 353 Q HN 0.211 nan 8.270 nan 0.000 0.448 354 L N 4.896 126.027 121.223 -0.154 0.000 2.255 354 L HA 0.409 4.749 4.340 0.000 0.000 0.289 354 L C -1.342 175.329 176.870 -0.332 0.000 1.046 354 L CA -0.178 54.514 54.840 -0.248 0.000 0.816 354 L CB 0.828 42.777 42.059 -0.184 0.000 1.197 354 L HN 0.589 nan 8.230 nan 0.000 0.427 355 I N 5.143 125.472 120.570 -0.401 0.000 2.385 355 I HA 0.343 4.513 4.170 0.000 0.000 0.294 355 I C 0.154 176.122 176.117 -0.249 0.000 0.988 355 I CA -0.154 60.986 61.300 -0.267 0.000 1.265 355 I CB 0.883 38.708 38.000 -0.291 0.000 1.388 355 I HN 0.451 nan 8.210 nan 0.000 0.480 356 H N 5.520 124.703 119.070 0.187 0.000 2.529 356 H HA 0.624 5.180 4.556 0.000 0.000 0.348 356 H C -0.625 174.848 175.328 0.243 0.000 1.152 356 H CA -0.900 55.286 56.048 0.229 0.000 1.202 356 H CB 2.208 32.038 29.762 0.113 0.000 1.562 356 H HN 0.408 nan 8.280 nan 0.000 0.515 357 K N 1.853 122.419 120.400 0.277 0.000 2.542 357 K HA 0.192 4.513 4.320 0.000 0.000 0.259 357 K C -1.175 175.404 176.600 -0.035 0.000 0.932 357 K CA -0.645 55.641 56.287 -0.003 0.000 0.820 357 K CB 2.137 34.362 32.500 -0.459 0.000 1.345 357 K HN 0.852 nan 8.250 nan 0.000 0.432 358 N N 1.052 119.730 118.700 -0.037 0.000 3.157 358 N HA 0.364 5.104 4.740 0.000 0.000 0.291 358 N C -1.845 173.645 175.510 -0.032 0.000 1.515 358 N CA -0.777 52.261 53.050 -0.020 0.000 0.807 358 N CB 1.710 40.207 38.487 0.018 0.000 1.672 358 N HN 0.446 nan 8.380 nan 0.000 0.592 359 Q N -0.472 119.322 119.800 -0.010 0.000 2.313 359 Q HA 0.400 4.740 4.340 0.000 0.000 0.260 359 Q C -1.829 174.183 176.000 0.020 0.000 0.972 359 Q CA -0.618 55.183 55.803 -0.004 0.000 0.886 359 Q CB 1.564 30.292 28.738 -0.016 0.000 1.373 359 Q HN 0.917 nan 8.270 nan 0.000 0.416 360 T N 0.996 115.564 114.554 0.024 0.000 2.918 360 T HA 0.796 5.146 4.350 0.000 0.000 0.286 360 T C -0.623 174.107 174.700 0.051 0.000 1.026 360 T CA -0.732 61.393 62.100 0.042 0.000 1.031 360 T CB 1.915 70.798 68.868 0.025 0.000 1.046 360 T HN 0.622 nan 8.240 nan 0.000 0.479 361 R N 1.047 121.600 120.500 0.088 0.000 2.584 361 R HA 0.350 4.690 4.340 0.000 0.000 0.276 361 R C -0.956 175.425 176.300 0.134 0.000 1.046 361 R CA -0.549 55.605 56.100 0.091 0.000 0.906 361 R CB 1.939 32.288 30.300 0.082 0.000 1.215 361 R HN 0.829 nan 8.270 nan 0.000 0.449 362 E N 2.587 122.844 120.200 0.094 0.000 2.313 362 E HA 0.203 4.553 4.350 0.000 0.000 0.272 362 E C -0.970 175.710 176.600 0.135 0.000 1.038 362 E CA -0.694 55.764 56.400 0.097 0.000 0.863 362 E CB 1.536 31.266 29.700 0.050 0.000 1.060 362 E HN 0.190 nan 8.360 nan 0.000 0.402 363 L N 2.347 123.669 121.223 0.164 0.000 2.313 363 L HA 0.337 4.677 4.340 0.000 0.000 0.283 363 L C -0.817 176.118 176.870 0.108 0.000 1.013 363 L CA -0.265 54.679 54.840 0.174 0.000 0.816 363 L CB 1.176 43.435 42.059 0.333 0.000 1.236 363 L HN 0.366 nan 8.230 nan 0.000 0.419 364 R N 4.287 124.833 120.500 0.077 0.000 2.229 364 R HA 0.606 4.946 4.340 0.000 0.000 0.332 364 R C -1.192 175.148 176.300 0.067 0.000 0.989 364 R CA -0.655 55.480 56.100 0.059 0.000 0.842 364 R CB 1.432 31.752 30.300 0.033 0.000 1.119 364 R HN 0.483 nan 8.270 nan 0.000 0.456 365 V N 5.474 125.442 119.914 0.090 0.000 2.547 365 V HA 0.425 4.545 4.120 0.000 0.000 0.299 365 V C 0.076 176.263 176.094 0.155 0.000 1.040 365 V CA -0.809 61.559 62.300 0.113 0.000 0.913 365 V CB 1.774 33.662 31.823 0.108 0.000 0.992 365 V HN 0.578 nan 8.190 nan 0.000 0.449 366 L N 5.112 126.412 121.223 0.129 0.000 2.329 366 L HA 0.617 4.957 4.340 0.000 0.000 0.279 366 L C -1.299 175.670 176.870 0.165 0.000 1.014 366 L CA -0.765 54.113 54.840 0.063 0.000 0.814 366 L CB 1.632 43.684 42.059 -0.012 0.000 1.257 366 L HN 0.765 nan 8.230 nan 0.000 0.424 367 Y N 0.242 120.430 120.300 -0.188 0.000 2.327 367 Y HA 0.677 5.227 4.550 0.000 0.000 0.325 367 Y C 0.436 176.220 175.900 -0.194 0.000 0.999 367 Y CA -1.705 56.266 58.100 -0.216 0.000 1.195 367 Y CB 0.275 38.478 38.460 -0.428 0.000 1.132 367 Y HN 0.635 nan 8.280 nan 0.000 0.455 368 G N 4.210 113.038 108.800 0.046 0.000 2.614 368 G HA2 0.171 4.131 3.960 0.000 0.000 0.229 368 G HA3 0.171 4.131 3.960 0.000 0.000 0.229 368 G C -2.413 172.531 174.900 0.074 0.000 1.232 368 G CA -0.906 44.220 45.100 0.044 0.000 0.857 368 G HN 0.611 nan 8.290 nan 0.000 0.560 369 P HA 0.135 nan 4.420 nan 0.000 0.268 369 P C -0.337 177.090 177.300 0.212 0.000 1.204 369 P CA 0.172 63.329 63.100 0.096 0.000 0.768 369 P CB 0.967 32.697 31.700 0.051 0.000 0.842 370 R N 3.223 123.909 120.500 0.309 0.000 2.673 370 R HA 0.562 4.902 4.340 0.000 0.000 0.281 370 R C -1.177 175.241 176.300 0.197 0.000 0.991 370 R CA -0.861 55.412 56.100 0.289 0.000 0.896 370 R CB 1.359 31.917 30.300 0.430 0.000 1.201 370 R HN 0.459 nan 8.270 nan 0.000 0.457 371 L N 4.675 125.964 121.223 0.109 0.000 2.502 371 L HA 0.289 4.630 4.340 0.000 0.000 0.249 371 L C -0.720 176.167 176.870 0.028 0.000 1.446 371 L CA -0.637 54.248 54.840 0.076 0.000 0.887 371 L CB 1.268 43.371 42.059 0.074 0.000 1.126 371 L HN 0.623 nan 8.230 nan 0.000 0.509 372 D N 0.970 121.365 120.400 -0.008 0.000 2.419 372 D HA -0.113 4.527 4.640 0.000 0.000 0.236 372 D C 0.971 177.251 176.300 -0.032 0.000 1.165 372 D CA 0.213 54.188 54.000 -0.042 0.000 0.882 372 D CB 1.632 42.380 40.800 -0.087 0.000 1.201 372 D HN 0.431 nan 8.370 nan 0.000 0.443 373 E N 1.234 121.406 120.200 -0.046 0.000 2.265 373 E HA -0.203 4.147 4.350 0.000 0.000 0.196 373 E C 1.922 178.482 176.600 -0.067 0.000 0.996 373 E CA 0.848 57.210 56.400 -0.062 0.000 0.832 373 E CB 0.198 29.855 29.700 -0.073 0.000 0.756 373 E HN 0.371 nan 8.360 nan 0.000 0.491 374 R N 0.574 121.040 120.500 -0.057 0.000 2.070 374 R HA -0.138 4.202 4.340 0.000 0.000 0.233 374 R C 0.873 177.161 176.300 -0.019 0.000 1.137 374 R CA 1.882 57.953 56.100 -0.048 0.000 0.945 374 R CB -0.155 30.110 30.300 -0.058 0.000 0.845 374 R HN 0.268 nan 8.270 nan 0.000 0.430 375 D N -1.359 119.036 120.400 -0.007 0.000 2.395 375 D HA 0.017 4.657 4.640 0.000 0.000 0.226 375 D C -0.429 175.915 176.300 0.074 0.000 1.146 375 D CA -0.239 53.783 54.000 0.037 0.000 0.830 375 D CB -0.073 40.749 40.800 0.035 0.000 0.958 375 D HN 0.148 nan 8.370 nan 0.000 0.501 376 c N 0.696 119.330 118.600 0.056 0.000 2.656 376 c HA 0.247 4.817 4.570 0.000 0.000 0.339 376 c C -2.915 171.180 174.090 0.009 0.000 0.788 376 c CA -1.253 55.130 56.329 0.091 0.000 0.990 376 c CB -0.872 41.695 42.510 0.095 0.000 1.496 376 c HN -0.024 nan 8.230 nan 0.000 0.674 377 P HA 0.126 nan 4.420 nan 0.000 0.263 377 P C 1.013 178.109 177.300 -0.341 0.000 1.175 377 P CA 1.146 64.040 63.100 -0.343 0.000 0.761 377 P CB 0.673 31.905 31.700 -0.781 0.000 0.794 378 G N 2.722 111.353 108.800 -0.281 0.000 2.484 378 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 378 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 378 G C 0.265 175.016 174.900 -0.247 0.000 1.130 378 G CA 0.120 45.105 45.100 -0.192 0.000 0.784 378 G HN 0.726 nan 8.290 nan 0.000 0.543 379 N N -2.036 116.382 118.700 -0.471 0.000 2.494 379 N HA 0.460 5.200 4.740 0.000 0.000 0.270 379 N C -2.085 172.984 175.510 -0.736 0.000 1.285 379 N CA -0.986 51.806 53.050 -0.429 0.000 0.812 379 N CB 1.195 39.546 38.487 -0.227 0.000 1.557 379 N HN 0.102 nan 8.380 nan 0.000 0.487 380 W N -0.185 120.901 121.300 -0.356 0.000 3.127 380 W HA 0.442 5.102 4.660 0.000 0.000 0.330 380 W C -1.086 175.050 176.519 -0.639 0.000 1.187 380 W CA -0.582 56.383 57.345 -0.633 0.000 1.198 380 W CB 2.443 31.142 29.460 -1.267 0.000 1.408 380 W HN 0.291 nan 8.180 nan 0.000 0.529 381 T N 2.434 116.808 114.554 -0.299 0.000 2.963 381 T HA 0.285 4.635 4.350 0.000 0.000 0.328 381 T C -1.347 173.357 174.700 0.007 0.000 1.048 381 T CA -0.532 61.482 62.100 -0.144 0.000 1.033 381 T CB 0.373 69.220 68.868 -0.035 0.000 1.010 381 T HN 0.183 nan 8.240 nan 0.000 0.469 382 W N 3.145 124.507 121.300 0.103 0.000 2.632 382 W HA 0.413 5.073 4.660 0.000 0.000 0.328 382 W C -2.916 173.626 176.519 0.037 0.000 1.044 382 W CA -3.318 54.064 57.345 0.061 0.000 1.225 382 W CB 0.739 30.215 29.460 0.026 0.000 1.396 382 W HN 0.298 nan 8.180 nan 0.000 0.499 383 P HA -0.002 nan 4.420 nan 0.000 0.271 383 P C -0.016 177.355 177.300 0.119 0.000 1.216 383 P CA 0.159 63.344 63.100 0.142 0.000 0.771 383 P CB 0.689 32.449 31.700 0.100 0.000 0.864 384 E N 3.960 124.214 120.200 0.091 0.000 2.480 384 E HA -0.148 4.202 4.350 0.000 0.000 0.258 384 E C 0.318 176.939 176.600 0.035 0.000 0.984 384 E CA 0.369 56.809 56.400 0.066 0.000 0.930 384 E CB -0.513 29.216 29.700 0.049 0.000 0.936 384 E HN 0.470 nan 8.360 nan 0.000 0.466 385 N N 2.051 120.760 118.700 0.014 0.000 2.967 385 N HA -0.178 4.562 4.740 0.000 0.000 0.241 385 N C -0.749 174.742 175.510 -0.032 0.000 0.983 385 N CA 0.616 53.658 53.050 -0.013 0.000 0.918 385 N CB -1.005 37.479 38.487 -0.005 0.000 1.109 385 N HN 0.573 nan 8.380 nan 0.000 0.567 386 S N -0.178 115.498 115.700 -0.041 0.000 2.707 386 S HA 0.379 4.849 4.470 0.000 0.000 0.276 386 S C -0.084 174.428 174.600 -0.147 0.000 1.179 386 S CA -0.530 57.629 58.200 -0.069 0.000 0.992 386 S CB 2.418 65.593 63.200 -0.041 0.000 1.030 386 S HN 0.243 nan 8.310 nan 0.000 0.554 387 Q N 1.268 120.972 119.800 -0.159 0.000 2.290 387 Q HA 0.401 4.741 4.340 0.000 0.000 0.259 387 Q C -1.285 174.535 176.000 -0.300 0.000 0.941 387 Q CA -0.386 55.293 55.803 -0.208 0.000 0.912 387 Q CB 1.119 29.774 28.738 -0.138 0.000 1.244 387 Q HN 0.794 nan 8.270 nan 0.000 0.441 388 Q N 1.765 121.293 119.800 -0.454 0.000 2.615 388 Q HA 0.559 4.899 4.340 0.000 0.000 0.298 388 Q C -1.105 174.593 176.000 -0.503 0.000 1.023 388 Q CA -0.729 54.712 55.803 -0.603 0.000 0.768 388 Q CB 2.035 29.976 28.738 -1.329 0.000 1.500 388 Q HN 0.624 nan 8.270 nan 0.000 0.441 389 T N 2.054 116.344 114.554 -0.441 0.000 3.038 389 T HA 0.400 4.750 4.350 0.000 0.000 0.344 389 T C -2.651 171.845 174.700 -0.339 0.000 1.054 389 T CA -1.006 60.907 62.100 -0.311 0.000 1.092 389 T CB 1.229 70.001 68.868 -0.160 0.000 1.031 389 T HN 0.149 nan 8.240 nan 0.000 0.482 390 P HA 0.267 nan 4.420 nan 0.000 0.263 390 P C -0.589 176.599 177.300 -0.187 0.000 1.195 390 P CA -0.343 62.493 63.100 -0.440 0.000 0.762 390 P CB 0.341 31.862 31.700 -0.298 0.000 0.799 391 M N 4.631 124.217 119.600 -0.023 0.000 2.125 391 M HA 0.388 4.868 4.480 0.000 0.000 0.321 391 M C -1.268 175.243 176.300 0.352 0.000 0.983 391 M CA -0.741 54.708 55.300 0.247 0.000 0.934 391 M CB 0.660 33.474 32.600 0.356 0.000 1.542 391 M HN 0.353 nan 8.290 nan 0.000 0.424 392 c N 5.073 123.791 118.600 0.197 0.000 2.887 392 c HA 0.566 5.136 4.570 0.000 0.000 0.379 392 c C -1.607 172.555 174.090 0.120 0.000 1.064 392 c CA -0.362 56.070 56.329 0.172 0.000 1.282 392 c CB 0.685 43.294 42.510 0.165 0.000 1.749 392 c HN 0.900 nan 8.230 nan 0.000 0.489 393 Q N 3.593 123.464 119.800 0.118 0.000 2.330 393 Q HA 0.700 5.040 4.340 0.000 0.000 0.269 393 Q C -0.182 175.898 176.000 0.133 0.000 1.022 393 Q CA -0.259 55.612 55.803 0.114 0.000 0.796 393 Q CB 2.265 31.072 28.738 0.114 0.000 1.271 393 Q HN 0.911 nan 8.270 nan 0.000 0.450 394 A N 2.054 124.953 122.820 0.132 0.000 2.302 394 A HA 0.546 4.866 4.320 0.000 0.000 0.285 394 A C -1.517 176.212 177.584 0.240 0.000 1.105 394 A CA -0.214 51.919 52.037 0.159 0.000 0.816 394 A CB 0.490 19.552 19.000 0.104 0.000 1.067 394 A HN 0.784 nan 8.150 nan 0.000 0.489 395 W N 0.809 122.135 121.300 0.044 0.000 2.702 395 W HA 0.582 5.242 4.660 0.000 0.000 0.331 395 W C 0.075 176.609 176.519 0.026 0.000 1.049 395 W CA 0.661 58.048 57.345 0.070 0.000 1.230 395 W CB 1.850 31.378 29.460 0.115 0.000 1.408 395 W HN 1.417 nan 8.180 nan 0.000 0.492 396 G N 3.533 111.969 108.800 -0.607 0.000 2.345 396 G HA2 0.109 4.069 3.960 0.000 0.000 0.310 396 G HA3 0.109 4.069 3.960 0.000 0.000 0.310 396 G C -2.299 171.946 174.900 -1.093 0.000 1.476 396 G CA -1.178 43.318 45.100 -1.006 0.000 0.978 396 G HN 0.724 nan 8.290 nan 0.000 0.656 397 N N 1.322 119.218 118.700 -1.340 0.000 2.410 397 N HA 0.552 5.292 4.740 0.000 0.000 0.287 397 N C -2.724 172.510 175.510 -0.460 0.000 1.044 397 N CA -1.683 50.876 53.050 -0.819 0.000 0.881 397 N CB 3.236 41.219 38.487 -0.840 0.000 1.405 397 N HN 0.376 nan 8.380 nan 0.000 0.490 398 P HA -0.008 nan 4.420 nan 0.000 0.269 398 P C -0.073 177.076 177.300 -0.251 0.000 1.215 398 P CA -0.503 62.460 63.100 -0.228 0.000 0.780 398 P CB 0.916 32.535 31.700 -0.135 0.000 0.898 399 L N 4.655 125.756 121.223 -0.203 0.000 2.700 399 L HA 0.099 4.439 4.340 0.000 0.000 0.272 399 L C -1.932 174.873 176.870 -0.108 0.000 1.176 399 L CA -1.060 53.684 54.840 -0.161 0.000 0.961 399 L CB -1.126 40.875 42.059 -0.098 0.000 1.249 399 L HN 0.280 nan 8.230 nan 0.000 0.487 400 P HA 0.004 nan 4.420 nan 0.000 0.268 400 P C -0.682 176.607 177.300 -0.018 0.000 1.205 400 P CA -0.210 62.860 63.100 -0.050 0.000 0.771 400 P CB 0.592 32.275 31.700 -0.028 0.000 0.858 401 E N 2.182 122.376 120.200 -0.011 0.000 2.290 401 E HA 0.232 4.582 4.350 0.000 0.000 0.277 401 E C -1.160 175.451 176.600 0.018 0.000 1.035 401 E CA -0.634 55.767 56.400 0.002 0.000 0.873 401 E CB 0.451 30.151 29.700 -0.001 0.000 1.029 401 E HN 0.277 nan 8.360 nan 0.000 0.419 402 L N 4.652 125.891 121.223 0.027 0.000 2.346 402 L HA 0.488 4.828 4.340 0.000 0.000 0.276 402 L C -1.292 175.604 176.870 0.044 0.000 1.006 402 L CA -0.340 54.525 54.840 0.042 0.000 0.817 402 L CB 1.429 43.519 42.059 0.052 0.000 1.272 402 L HN 0.460 nan 8.230 nan 0.000 0.421 403 K N 4.460 124.892 120.400 0.053 0.000 2.581 403 K HA 0.463 4.783 4.320 0.000 0.000 0.249 403 K C -1.750 174.903 176.600 0.087 0.000 0.966 403 K CA -0.550 55.773 56.287 0.061 0.000 0.811 403 K CB 1.646 34.174 32.500 0.047 0.000 1.223 403 K HN 0.549 nan 8.250 nan 0.000 0.438 404 c N 4.936 123.602 118.600 0.110 0.000 2.258 404 c HA 0.500 5.071 4.570 0.000 0.000 0.321 404 c C -0.167 174.086 174.090 0.272 0.000 1.168 404 c CA -0.806 55.624 56.329 0.169 0.000 1.531 404 c CB -0.941 41.642 42.510 0.120 0.000 2.095 404 c HN 0.606 nan 8.230 nan 0.000 0.449 405 L N 3.139 124.511 121.223 0.249 0.000 2.342 405 L HA 0.625 4.965 4.340 0.000 0.000 0.271 405 L C -0.084 176.865 176.870 0.131 0.000 1.008 405 L CA -0.531 54.439 54.840 0.217 0.000 0.818 405 L CB 1.622 43.730 42.059 0.082 0.000 1.296 405 L HN 0.505 nan 8.230 nan 0.000 0.427 406 K N 2.243 122.645 120.400 0.003 0.000 2.292 406 K HA 0.228 4.548 4.320 0.000 0.000 0.257 406 K C -0.819 175.780 176.600 -0.001 0.000 0.940 406 K CA -0.409 55.741 56.287 -0.228 0.000 0.811 406 K CB 1.094 33.161 32.500 -0.721 0.000 1.120 406 K HN 0.661 nan 8.250 nan 0.000 0.428 407 D N 3.414 123.806 120.400 -0.013 0.000 2.772 407 D HA -0.190 4.450 4.640 0.000 0.000 0.233 407 D C 0.713 176.960 176.300 -0.088 0.000 1.143 407 D CA 1.439 55.445 54.000 0.010 0.000 0.700 407 D CB -1.280 39.620 40.800 0.166 0.000 1.076 407 D HN 1.109 nan 8.370 nan 0.000 0.430 408 G N -0.684 108.074 108.800 -0.070 0.000 2.249 408 G HA2 -0.453 3.507 3.960 0.000 0.000 0.269 408 G HA3 -0.453 3.507 3.960 0.000 0.000 0.269 408 G C 1.071 175.883 174.900 -0.147 0.000 0.979 408 G CA 2.252 47.301 45.100 -0.085 0.000 0.644 408 G HN 0.993 nan 8.290 nan 0.000 0.546 409 T N -3.895 110.486 114.554 -0.288 0.000 3.051 409 T HA 0.472 4.822 4.350 0.000 0.000 0.254 409 T C 0.570 175.050 174.700 -0.367 0.000 0.916 409 T CA 0.149 62.018 62.100 -0.386 0.000 0.894 409 T CB 0.274 68.811 68.868 -0.552 0.000 1.251 409 T HN 0.282 nan 8.240 nan 0.000 0.517 410 F N 5.122 125.092 119.950 0.033 0.000 2.438 410 F HA 0.511 5.038 4.527 0.000 0.000 0.360 410 F C -2.235 173.673 175.800 0.181 0.000 1.118 410 F CA -2.900 55.146 58.000 0.076 0.000 1.164 410 F CB 0.550 39.575 39.000 0.042 0.000 1.131 410 F HN 0.025 nan 8.300 nan 0.000 0.527 411 P HA 0.195 nan 4.420 nan 0.000 0.281 411 P C -0.892 176.573 177.300 0.275 0.000 1.249 411 P CA -0.496 62.767 63.100 0.273 0.000 0.810 411 P CB 2.145 33.933 31.700 0.145 0.000 1.008 412 L N 5.080 126.373 121.223 0.116 0.000 2.276 412 L HA 0.399 4.739 4.340 0.000 0.000 0.286 412 L C -2.206 174.623 176.870 -0.069 0.000 1.061 412 L CA -2.374 52.365 54.840 -0.168 0.000 0.807 412 L CB 0.486 42.228 42.059 -0.529 0.000 1.177 412 L HN 0.204 nan 8.230 nan 0.000 0.429 413 P HA 0.139 nan 4.420 nan 0.000 0.241 413 P C -0.443 176.802 177.300 -0.092 0.000 1.760 413 P CA -0.033 63.029 63.100 -0.062 0.000 1.081 413 P CB -0.672 30.983 31.700 -0.075 0.000 1.975 414 I N -2.760 117.772 120.570 -0.064 0.000 2.696 414 I HA 0.461 4.631 4.170 0.000 0.000 0.284 414 I C 1.302 177.394 176.117 -0.040 0.000 1.129 414 I CA -0.140 61.127 61.300 -0.055 0.000 1.410 414 I CB 0.125 38.120 38.000 -0.008 0.000 1.399 414 I HN 0.434 nan 8.210 nan 0.000 0.579 415 G N 3.405 112.181 108.800 -0.039 0.000 2.245 415 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 415 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 415 G C 0.011 174.883 174.900 -0.047 0.000 0.985 415 G CA 0.586 45.670 45.100 -0.026 0.000 0.625 415 G HN 1.048 nan 8.290 nan 0.000 0.536 416 E N -0.156 120.000 120.200 -0.074 0.000 2.244 416 E HA 0.672 5.022 4.350 0.000 0.000 0.266 416 E C -0.497 176.026 176.600 -0.127 0.000 0.914 416 E CA -0.425 55.926 56.400 -0.082 0.000 0.794 416 E CB 1.802 31.461 29.700 -0.067 0.000 1.210 416 E HN 0.202 nan 8.360 nan 0.000 0.414 417 S N 1.279 116.908 115.700 -0.118 0.000 2.505 417 S HA 0.354 4.824 4.470 0.000 0.000 0.276 417 S C -0.123 174.382 174.600 -0.159 0.000 1.274 417 S CA -0.493 57.617 58.200 -0.151 0.000 1.053 417 S CB 0.143 63.274 63.200 -0.115 0.000 0.919 417 S HN 0.534 nan 8.310 nan 0.000 0.490 418 V N 2.576 122.358 119.914 -0.219 0.000 3.141 418 V HA 0.732 4.852 4.120 0.000 0.000 0.312 418 V C -0.226 175.740 176.094 -0.214 0.000 1.157 418 V CA -0.850 61.332 62.300 -0.197 0.000 1.041 418 V CB 1.546 33.241 31.823 -0.213 0.000 1.071 418 V HN 0.637 nan 8.190 nan 0.000 0.441 419 T N 1.945 116.406 114.554 -0.155 0.000 2.733 419 T HA 0.492 4.842 4.350 0.000 0.000 0.294 419 T C -0.115 174.506 174.700 -0.132 0.000 0.956 419 T CA -0.134 61.886 62.100 -0.134 0.000 0.987 419 T CB 0.977 69.795 68.868 -0.083 0.000 0.920 419 T HN 0.721 nan 8.240 nan 0.000 0.470 420 V N 5.891 125.713 119.914 -0.153 0.000 2.493 420 V HA 0.230 4.350 4.120 0.000 0.000 0.292 420 V C 1.064 177.154 176.094 -0.007 0.000 1.016 420 V CA 0.118 62.367 62.300 -0.083 0.000 1.097 420 V CB -0.056 31.744 31.823 -0.038 0.000 0.947 420 V HN 1.089 nan 8.190 nan 0.000 0.479 421 T N 2.372 116.939 114.554 0.022 0.000 2.926 421 T HA 0.530 4.880 4.350 0.000 0.000 0.289 421 T C 0.717 175.446 174.700 0.048 0.000 1.054 421 T CA -0.908 61.206 62.100 0.024 0.000 1.015 421 T CB 1.936 70.806 68.868 0.004 0.000 1.167 421 T HN 0.303 nan 8.240 nan 0.000 0.526 422 R N 0.883 121.400 120.500 0.028 0.000 2.091 422 R HA -0.089 4.251 4.340 0.000 0.000 0.238 422 R C 1.585 177.893 176.300 0.015 0.000 1.136 422 R CA 2.297 58.411 56.100 0.024 0.000 0.959 422 R CB -1.112 29.190 30.300 0.004 0.000 0.856 422 R HN 0.919 nan 8.270 nan 0.000 0.437 423 D N -0.718 119.675 120.400 -0.011 0.000 2.392 423 D HA -0.116 4.524 4.640 0.000 0.000 0.228 423 D C 1.380 177.686 176.300 0.011 0.000 1.003 423 D CA 0.564 54.532 54.000 -0.054 0.000 0.917 423 D CB -0.136 40.595 40.800 -0.116 0.000 0.890 423 D HN 0.306 nan 8.370 nan 0.000 0.532 424 L N -0.279 121.003 121.223 0.099 0.000 2.375 424 L HA 0.072 4.412 4.340 0.000 0.000 0.215 424 L C 1.226 178.264 176.870 0.279 0.000 1.108 424 L CA 0.042 55.017 54.840 0.226 0.000 0.830 424 L CB -0.318 41.889 42.059 0.246 0.000 0.959 424 L HN 0.119 nan 8.230 nan 0.000 0.457 425 E N 0.498 120.793 120.200 0.158 0.000 2.465 425 E HA 0.319 4.669 4.350 0.000 0.000 0.260 425 E C 0.163 176.809 176.600 0.075 0.000 0.980 425 E CA 0.751 57.223 56.400 0.119 0.000 0.927 425 E CB 0.429 30.166 29.700 0.061 0.000 0.934 425 E HN 0.243 nan 8.360 nan 0.000 0.459 426 G N 2.323 111.172 108.800 0.081 0.000 2.362 426 G HA2 0.051 4.011 3.960 0.000 0.000 0.288 426 G HA3 0.051 4.011 3.960 0.000 0.000 0.288 426 G C -1.062 173.829 174.900 -0.015 0.000 1.305 426 G CA -0.472 44.607 45.100 -0.036 0.000 0.910 426 G HN 0.505 nan 8.290 nan 0.000 0.518 427 T N 0.779 115.251 114.554 -0.136 0.000 2.797 427 T HA 0.669 5.019 4.350 0.000 0.000 0.279 427 T C -1.250 173.347 174.700 -0.173 0.000 0.991 427 T CA -0.008 62.069 62.100 -0.037 0.000 0.979 427 T CB 1.000 69.859 68.868 -0.014 0.000 0.943 427 T HN 0.413 nan 8.240 nan 0.000 0.444 428 Y N 1.545 121.889 120.300 0.074 0.000 2.446 428 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 428 Y C 0.019 175.960 175.900 0.068 0.000 1.055 428 Y CA -1.344 56.807 58.100 0.084 0.000 1.101 428 Y CB 1.333 39.856 38.460 0.105 0.000 1.221 428 Y HN 0.376 nan 8.280 nan 0.000 0.460 429 L N 3.221 124.558 121.223 0.191 0.000 2.301 429 L HA 0.370 4.710 4.340 0.000 0.000 0.278 429 L C -1.110 175.840 176.870 0.135 0.000 1.022 429 L CA -0.525 54.391 54.840 0.126 0.000 0.854 429 L CB 0.508 42.611 42.059 0.074 0.000 1.226 429 L HN 0.728 nan 8.230 nan 0.000 0.429 430 c N 3.938 122.617 118.600 0.131 0.000 2.349 430 c HA 0.353 4.923 4.570 0.000 0.000 0.348 430 c C 0.713 174.853 174.090 0.083 0.000 1.223 430 c CA -0.705 55.692 56.329 0.113 0.000 1.746 430 c CB -0.528 42.051 42.510 0.115 0.000 2.360 430 c HN 0.646 nan 8.230 nan 0.000 0.533 431 R N 2.358 122.901 120.500 0.072 0.000 2.338 431 R HA 0.628 4.968 4.340 0.000 0.000 0.317 431 R C -0.505 175.826 176.300 0.052 0.000 0.968 431 R CA -0.079 56.054 56.100 0.056 0.000 0.849 431 R CB 1.686 32.013 30.300 0.045 0.000 1.128 431 R HN 0.784 nan 8.270 nan 0.000 0.448 432 A N 4.493 127.343 122.820 0.050 0.000 2.323 432 A HA 0.429 4.749 4.320 0.000 0.000 0.305 432 A C -0.331 177.274 177.584 0.034 0.000 1.275 432 A CA -0.825 51.240 52.037 0.047 0.000 0.804 432 A CB 0.557 19.596 19.000 0.065 0.000 1.152 432 A HN 0.867 nan 8.150 nan 0.000 0.487 433 R N 0.804 121.316 120.500 0.019 0.000 2.803 433 R HA 0.885 5.225 4.340 0.000 0.000 0.276 433 R C -0.512 175.782 176.300 -0.009 0.000 0.978 433 R CA 0.018 56.123 56.100 0.008 0.000 0.939 433 R CB 1.882 32.187 30.300 0.008 0.000 1.179 433 R HN 0.888 nan 8.270 nan 0.000 0.472 434 S N -0.760 114.929 115.700 -0.018 0.000 2.636 434 S HA 0.131 4.602 4.470 0.000 0.000 0.268 434 S C 0.621 175.202 174.600 -0.032 0.000 1.159 434 S CA -0.263 57.915 58.200 -0.037 0.000 0.815 434 S CB 1.053 64.212 63.200 -0.069 0.000 1.130 434 S HN 0.815 nan 8.310 nan 0.000 0.471 435 T N -1.039 113.491 114.554 -0.040 0.000 2.996 435 T HA -0.092 4.258 4.350 0.000 0.000 0.271 435 T C 1.049 175.733 174.700 -0.027 0.000 1.126 435 T CA 1.283 63.364 62.100 -0.031 0.000 1.103 435 T CB -0.510 68.338 68.868 -0.034 0.000 0.870 435 T HN 0.517 nan 8.240 nan 0.000 0.528 436 Q N 0.935 120.714 119.800 -0.036 0.000 2.392 436 Q HA 0.447 4.787 4.340 0.000 0.000 0.203 436 Q C 1.236 177.235 176.000 -0.001 0.000 0.917 436 Q CA 0.678 56.468 55.803 -0.023 0.000 0.939 436 Q CB 0.622 29.335 28.738 -0.042 0.000 1.063 436 Q HN 0.800 nan 8.270 nan 0.000 0.516 437 G N 0.171 108.970 108.800 -0.001 0.000 2.350 437 G HA2 0.072 4.032 3.960 0.000 0.000 0.282 437 G HA3 0.072 4.032 3.960 0.000 0.000 0.282 437 G C -1.826 173.083 174.900 0.015 0.000 1.314 437 G CA -0.720 44.388 45.100 0.013 0.000 0.915 437 G HN -0.002 nan 8.290 nan 0.000 0.499 438 E N -0.968 119.247 120.200 0.024 0.000 2.321 438 E HA 0.585 4.935 4.350 0.000 0.000 0.278 438 E C -1.824 174.798 176.600 0.037 0.000 0.902 438 E CA -0.643 55.773 56.400 0.027 0.000 0.758 438 E CB 2.573 32.286 29.700 0.021 0.000 1.213 438 E HN 0.631 nan 8.360 nan 0.000 0.426 439 V N 2.792 122.733 119.914 0.045 0.000 2.638 439 V HA 0.419 4.539 4.120 0.000 0.000 0.306 439 V C -0.426 175.697 176.094 0.048 0.000 1.052 439 V CA -0.496 61.834 62.300 0.050 0.000 0.885 439 V CB 2.164 34.027 31.823 0.065 0.000 0.999 439 V HN 0.726 nan 8.190 nan 0.000 0.424 440 T N 5.685 120.264 114.554 0.042 0.000 2.823 440 T HA 0.626 4.976 4.350 0.000 0.000 0.279 440 T C -0.474 174.251 174.700 0.043 0.000 0.998 440 T CA -0.491 61.635 62.100 0.043 0.000 0.994 440 T CB 1.243 70.132 68.868 0.036 0.000 0.960 440 T HN 0.628 nan 8.240 nan 0.000 0.448 441 R N 1.885 122.416 120.500 0.052 0.000 2.621 441 R HA 0.343 4.683 4.340 0.000 0.000 0.284 441 R C -1.214 175.125 176.300 0.064 0.000 0.998 441 R CA -0.596 55.533 56.100 0.049 0.000 0.895 441 R CB 1.769 32.098 30.300 0.048 0.000 1.195 441 R HN 0.638 nan 8.270 nan 0.000 0.450 442 E N 3.140 123.371 120.200 0.052 0.000 2.174 442 E HA 0.319 4.669 4.350 0.000 0.000 0.282 442 E C -1.260 175.385 176.600 0.076 0.000 0.992 442 E CA -0.646 55.795 56.400 0.068 0.000 0.803 442 E CB 1.636 31.363 29.700 0.044 0.000 1.090 442 E HN 0.247 nan 8.360 nan 0.000 0.396 443 V N 3.807 123.805 119.914 0.141 0.000 2.495 443 V HA 0.308 4.428 4.120 0.000 0.000 0.298 443 V C -0.237 175.990 176.094 0.220 0.000 1.031 443 V CA -0.660 61.736 62.300 0.160 0.000 0.871 443 V CB 2.061 34.018 31.823 0.224 0.000 0.988 443 V HN 0.709 nan 8.190 nan 0.000 0.432 444 T N 4.377 119.008 114.554 0.128 0.000 2.770 444 T HA 0.530 4.880 4.350 0.000 0.000 0.283 444 T C -0.387 174.378 174.700 0.109 0.000 0.988 444 T CA -0.310 61.862 62.100 0.120 0.000 0.957 444 T CB 1.403 70.289 68.868 0.030 0.000 0.930 444 T HN 0.346 nan 8.240 nan 0.000 0.443 445 V N 4.803 124.811 119.914 0.156 0.000 2.370 445 V HA 0.399 4.519 4.120 0.000 0.000 0.283 445 V C -0.042 176.057 176.094 0.009 0.000 1.023 445 V CA -0.956 61.355 62.300 0.019 0.000 0.857 445 V CB 1.191 33.058 31.823 0.073 0.000 0.985 445 V HN 0.807 nan 8.190 nan 0.000 0.443 446 N N 2.862 121.525 118.700 -0.063 0.000 2.400 446 N HA 0.574 5.314 4.740 0.000 0.000 0.288 446 N C -0.919 174.604 175.510 0.022 0.000 1.024 446 N CA -0.430 52.613 53.050 -0.013 0.000 0.894 446 N CB 2.219 40.691 38.487 -0.024 0.000 1.173 446 N HN 0.443 nan 8.380 nan 0.000 0.487 447 V N 4.108 124.062 119.914 0.066 0.000 2.266 447 V HA 0.250 4.370 4.120 0.000 0.000 0.271 447 V C 0.124 176.269 176.094 0.084 0.000 1.032 447 V CA -0.647 61.722 62.300 0.114 0.000 0.806 447 V CB 0.020 31.922 31.823 0.131 0.000 1.052 447 V HN 0.570 nan 8.190 nan 0.000 0.449 448 L N 2.138 123.414 121.223 0.087 0.000 2.482 448 L HA 0.187 4.527 4.340 0.000 0.000 0.273 448 L C 1.133 178.038 176.870 0.059 0.000 1.228 448 L CA 0.473 55.351 54.840 0.064 0.000 0.827 448 L CB 0.351 42.450 42.059 0.066 0.000 1.099 448 L HN 0.548 nan 8.230 nan 0.000 0.494 449 S N 2.032 117.757 115.700 0.042 0.000 2.562 449 S HA 0.207 4.677 4.470 0.000 0.000 0.281 449 S C -1.698 172.924 174.600 0.037 0.000 1.333 449 S CA -1.264 56.957 58.200 0.035 0.000 1.052 449 S CB 0.481 63.696 63.200 0.025 0.000 0.884 449 S HN 0.430 nan 8.310 nan 0.000 0.506 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P CA 0.000 63.117 63.100 0.029 0.000 0.800 450 P CB 0.000 31.712 31.700 0.021 0.000 0.726