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 2ar9_1_B DATA FIRST_RESID 140 DATA SEQUENCE GALESLRGNA DLAYILSMEP CGHCLIINNV NFCRESGLRT RTGSNIDCEK DATA SEQUENCE LRRRFSSLHF MVEVKGDLTA KKMVLALLEL ARQDHGALDC CVVVILSHGC DATA SEQUENCE QASHLQFPGA VYGTDGCPVS VEKIVNIFNG TSCPSLGGKP KLFFIQASGG DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXLPTPS DATA SEQUENCE DIFVSYSTFP GFVSWRDPKS GSWYVETLDD IFEQWAHSED LQSLLLRVAN DATA SEQUENCE AVSVKGIYKQ MPCIVSMLRK KLFFKTS 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 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 140 G C 0.000 174.882 174.900 -0.030 0.000 0.946 140 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 141 A N 1.285 124.092 122.820 -0.021 0.000 1.873 141 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 141 A C 2.438 180.002 177.584 -0.034 0.000 1.193 141 A CA 2.495 54.521 52.037 -0.019 0.000 0.629 141 A CB -0.562 18.434 19.000 -0.007 0.000 0.826 141 A HN 1.559 nan 8.150 nan 0.000 0.447 142 L N -0.408 120.791 121.223 -0.040 0.000 2.046 142 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 142 L C 2.216 178.992 176.870 -0.157 0.000 1.077 142 L CA 2.855 57.647 54.840 -0.081 0.000 0.747 142 L CB -0.703 41.318 42.059 -0.064 0.000 0.896 142 L HN 0.437 nan 8.230 nan 0.000 0.432 143 E N -0.312 119.819 120.200 -0.115 0.000 2.070 143 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 143 E C 2.200 178.728 176.600 -0.120 0.000 1.004 143 E CA 1.779 58.106 56.400 -0.121 0.000 0.805 143 E CB -0.352 29.303 29.700 -0.074 0.000 0.744 143 E HN 0.611 nan 8.360 nan 0.000 0.451 144 S N 0.152 115.801 115.700 -0.085 0.000 2.348 144 S HA -0.125 4.344 4.470 -0.002 0.000 0.221 144 S C 1.960 176.512 174.600 -0.079 0.000 1.033 144 S CA 1.019 59.179 58.200 -0.067 0.000 1.010 144 S CB -0.508 62.667 63.200 -0.042 0.000 0.891 144 S HN 0.309 nan 8.310 nan 0.000 0.442 145 L N 1.406 122.580 121.223 -0.082 0.000 1.978 145 L HA -0.272 4.067 4.340 -0.002 0.000 0.218 145 L C 2.676 179.467 176.870 -0.133 0.000 1.075 145 L CA 1.689 56.495 54.840 -0.058 0.000 0.767 145 L CB -0.270 41.785 42.059 -0.007 0.000 0.890 145 L HN 0.262 nan 8.230 nan 0.000 0.434 146 R N -0.772 119.510 120.500 -0.363 0.000 2.103 146 R HA -0.162 4.177 4.340 -0.002 0.000 0.242 146 R C 1.871 178.060 176.300 -0.186 0.000 1.142 146 R CA 1.377 57.193 56.100 -0.474 0.000 0.960 146 R CB -0.681 29.284 30.300 -0.558 0.000 0.858 146 R HN 0.526 nan 8.270 nan 0.000 0.439 147 G N 0.031 108.751 108.800 -0.133 0.000 3.141 147 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.218 147 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.218 147 G C 0.015 174.886 174.900 -0.047 0.000 1.170 147 G CA -0.393 44.662 45.100 -0.075 0.000 0.769 147 G HN 0.094 nan 8.290 nan 0.000 0.546 148 N N 1.353 120.028 118.700 -0.041 0.000 2.469 148 N HA 0.323 5.062 4.740 -0.002 0.000 0.239 148 N C 1.399 176.894 175.510 -0.025 0.000 1.053 148 N CA 0.143 53.176 53.050 -0.028 0.000 0.937 148 N CB 1.426 39.899 38.487 -0.023 0.000 1.163 148 N HN 0.015 nan 8.380 nan 0.000 0.509 149 A N 3.220 126.025 122.820 -0.026 0.000 2.076 149 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 149 A C 1.407 178.958 177.584 -0.054 0.000 1.160 149 A CA 1.218 53.238 52.037 -0.029 0.000 0.653 149 A CB 0.047 19.036 19.000 -0.020 0.000 0.801 149 A HN 0.673 nan 8.150 nan 0.000 0.455 150 D N -0.687 119.683 120.400 -0.050 0.000 2.271 150 D HA 0.075 4.714 4.640 -0.002 0.000 0.206 150 D C 1.472 177.723 176.300 -0.082 0.000 0.967 150 D CA 0.644 54.606 54.000 -0.064 0.000 0.867 150 D CB 0.128 40.903 40.800 -0.042 0.000 0.960 150 D HN 0.455 nan 8.370 nan 0.000 0.509 151 L N -0.017 121.170 121.223 -0.060 0.000 2.693 151 L HA 0.353 4.692 4.340 -0.002 0.000 0.235 151 L C 0.417 177.262 176.870 -0.041 0.000 1.127 151 L CA -0.123 54.688 54.840 -0.048 0.000 0.914 151 L CB 0.647 42.701 42.059 -0.008 0.000 1.193 151 L HN -0.158 nan 8.230 nan 0.000 0.502 152 A N -1.226 121.563 122.820 -0.053 0.000 2.488 152 A HA 0.527 4.846 4.320 -0.002 0.000 0.295 152 A C -1.553 176.028 177.584 -0.005 0.000 1.045 152 A CA -0.454 51.591 52.037 0.014 0.000 0.703 152 A CB 0.465 19.579 19.000 0.190 0.000 1.271 152 A HN 0.096 nan 8.150 nan 0.000 0.400 153 Y N 3.320 123.635 120.300 0.026 0.000 2.784 153 Y HA 0.118 4.667 4.550 -0.001 0.000 0.355 153 Y C 0.841 176.755 175.900 0.023 0.000 1.198 153 Y CA 0.150 58.257 58.100 0.012 0.000 1.588 153 Y CB -0.093 38.359 38.460 -0.013 0.000 1.220 153 Y HN 0.372 nan 8.280 nan 0.000 0.517 154 I N 5.340 125.993 120.570 0.138 0.000 2.556 154 I HA -0.025 4.144 4.170 -0.002 0.000 0.284 154 I C -0.228 175.933 176.117 0.074 0.000 1.114 154 I CA -0.416 60.934 61.300 0.083 0.000 1.418 154 I CB 0.563 38.586 38.000 0.038 0.000 1.394 154 I HN 0.383 nan 8.210 nan 0.000 0.552 155 L N 7.121 128.374 121.223 0.049 0.000 2.321 155 L HA 0.224 4.563 4.340 -0.002 0.000 0.272 155 L C 1.368 178.224 176.870 -0.024 0.000 1.050 155 L CA 0.074 54.922 54.840 0.014 0.000 0.893 155 L CB 0.346 42.413 42.059 0.014 0.000 1.272 155 L HN 0.721 nan 8.230 nan 0.000 0.435 156 S N 1.827 117.513 115.700 -0.022 0.000 2.371 156 S HA 0.115 4.584 4.470 -0.002 0.000 0.221 156 S C 1.171 175.737 174.600 -0.057 0.000 1.036 156 S CA -0.072 58.107 58.200 -0.036 0.000 0.965 156 S CB 0.192 63.381 63.200 -0.018 0.000 0.845 156 S HN 0.409 nan 8.310 nan 0.000 0.475 157 M N 2.037 121.604 119.600 -0.055 0.000 2.184 157 M HA 0.362 4.841 4.480 -0.002 0.000 0.296 157 M C -0.151 176.088 176.300 -0.101 0.000 1.165 157 M CA 0.723 55.983 55.300 -0.066 0.000 1.175 157 M CB 0.297 32.865 32.600 -0.054 0.000 1.392 157 M HN 0.480 nan 8.290 nan 0.000 0.457 158 E N 2.085 122.235 120.200 -0.083 0.000 2.313 158 E HA 0.426 4.775 4.350 -0.002 0.000 0.280 158 E C -2.307 174.265 176.600 -0.046 0.000 0.898 158 E CA -1.159 55.196 56.400 -0.076 0.000 0.803 158 E CB 1.252 30.917 29.700 -0.059 0.000 1.286 158 E HN 0.413 nan 8.360 nan 0.000 0.401 159 P HA 0.011 nan 4.420 nan 0.000 0.280 159 P C 0.435 177.623 177.300 -0.187 0.000 1.278 159 P CA -0.405 62.645 63.100 -0.083 0.000 0.787 159 P CB 0.768 32.420 31.700 -0.079 0.000 1.163 160 C N -2.022 117.064 119.300 -0.355 0.000 2.504 160 C HA 0.438 4.897 4.460 -0.002 0.000 0.279 160 C C 1.167 175.908 174.990 -0.415 0.000 1.358 160 C CA 1.294 60.018 59.018 -0.491 0.000 1.747 160 C CB -1.145 26.047 27.740 -0.914 0.000 2.037 160 C HN 0.907 nan 8.230 nan 0.000 0.503 161 G N -1.580 106.982 108.800 -0.397 0.000 2.327 161 G HA2 0.262 4.221 3.960 -0.002 0.000 0.291 161 G HA3 0.262 4.221 3.960 -0.002 0.000 0.291 161 G C -1.665 173.269 174.900 0.057 0.000 1.290 161 G CA -0.593 44.446 45.100 -0.102 0.000 0.857 161 G HN 0.259 nan 8.290 nan 0.000 0.520 162 H N -1.296 117.938 119.070 0.273 0.000 2.505 162 H HA 0.606 5.161 4.556 -0.002 0.000 0.355 162 H C -0.422 175.013 175.328 0.177 0.000 1.179 162 H CA 0.254 56.441 56.048 0.231 0.000 1.343 162 H CB 1.738 31.635 29.762 0.226 0.000 1.501 162 H HN 0.658 nan 8.280 nan 0.000 0.569 163 C N 4.801 124.227 119.300 0.210 0.000 2.522 163 C HA 0.350 4.809 4.460 -0.002 0.000 0.344 163 C C -1.078 173.863 174.990 -0.081 0.000 1.104 163 C CA -0.795 58.170 59.018 -0.089 0.000 1.317 163 C CB -0.928 26.659 27.740 -0.254 0.000 1.896 163 C HN 0.603 nan 8.230 nan 0.000 0.443 164 L N 7.527 128.677 121.223 -0.121 0.000 2.272 164 L HA 0.714 5.053 4.340 -0.002 0.000 0.289 164 L C -0.565 176.243 176.870 -0.103 0.000 1.032 164 L CA -0.102 54.696 54.840 -0.070 0.000 0.810 164 L CB 0.978 43.027 42.059 -0.017 0.000 1.205 164 L HN 0.655 nan 8.230 nan 0.000 0.422 165 I N 6.735 127.264 120.570 -0.069 0.000 2.354 165 I HA 0.351 4.520 4.170 -0.002 0.000 0.286 165 I C -0.343 175.762 176.117 -0.020 0.000 1.007 165 I CA -0.393 60.873 61.300 -0.056 0.000 1.167 165 I CB 1.228 39.200 38.000 -0.047 0.000 1.320 165 I HN 0.502 nan 8.210 nan 0.000 0.458 166 I N 5.936 126.503 120.570 -0.005 0.000 2.396 166 I HA 0.201 4.370 4.170 -0.002 0.000 0.292 166 I C 0.317 176.438 176.117 0.006 0.000 0.999 166 I CA -0.133 61.170 61.300 0.005 0.000 1.310 166 I CB 1.049 39.061 38.000 0.021 0.000 1.404 166 I HN 0.640 nan 8.210 nan 0.000 0.496 167 N N 5.538 124.235 118.700 -0.005 0.000 2.762 167 N HA 0.193 4.932 4.740 -0.002 0.000 0.252 167 N C -1.050 174.442 175.510 -0.030 0.000 1.269 167 N CA -0.606 52.442 53.050 -0.003 0.000 0.799 167 N CB 0.412 38.896 38.487 -0.005 0.000 1.173 167 N HN 0.532 nan 8.380 nan 0.000 0.516 168 N N 2.135 120.821 118.700 -0.024 0.000 2.405 168 N HA 0.059 4.798 4.740 -0.002 0.000 0.260 168 N C 0.775 176.234 175.510 -0.084 0.000 1.152 168 N CA -0.012 52.943 53.050 -0.158 0.000 0.948 168 N CB 1.979 40.379 38.487 -0.146 0.000 1.111 168 N HN 0.267 nan 8.380 nan 0.000 0.485 169 V N 1.741 121.555 119.914 -0.166 0.000 3.013 169 V HA 0.121 4.240 4.120 -0.002 0.000 0.238 169 V C 0.334 176.477 176.094 0.082 0.000 1.161 169 V CA 0.551 62.868 62.300 0.028 0.000 1.170 169 V CB 0.152 31.977 31.823 0.003 0.000 0.917 169 V HN 0.568 nan 8.190 nan 0.000 0.478 170 N N 0.859 119.465 118.700 -0.157 0.000 2.417 170 N HA 0.508 5.247 4.740 -0.002 0.000 0.274 170 N C -1.590 173.776 175.510 -0.240 0.000 0.987 170 N CA -0.094 52.933 53.050 -0.038 0.000 0.912 170 N CB 1.792 40.256 38.487 -0.038 0.000 1.177 170 N HN 0.131 nan 8.380 nan 0.000 0.490 171 F N 0.785 120.764 119.950 0.049 0.000 2.492 171 F HA 0.339 4.865 4.527 -0.002 0.000 0.327 171 F C 1.435 177.247 175.800 0.019 0.000 1.079 171 F CA -1.363 56.664 58.000 0.045 0.000 0.967 171 F CB 0.601 39.647 39.000 0.077 0.000 1.169 171 F HN 0.436 nan 8.300 nan 0.000 0.472 172 C N 2.262 121.648 119.300 0.142 0.000 2.812 172 C HA 0.086 4.545 4.460 -0.002 0.000 0.395 172 C C 2.081 177.120 174.990 0.082 0.000 1.256 172 C CA -0.619 58.446 59.018 0.078 0.000 1.962 172 C CB 0.186 27.956 27.740 0.050 0.000 2.701 172 C HN 1.043 nan 8.230 nan 0.000 0.702 173 R N 0.489 121.018 120.500 0.047 0.000 2.090 173 R HA -0.074 4.265 4.340 -0.002 0.000 0.228 173 R C 2.374 178.682 176.300 0.013 0.000 1.110 173 R CA 1.887 58.007 56.100 0.032 0.000 0.973 173 R CB -0.449 29.864 30.300 0.021 0.000 0.869 173 R HN 0.985 nan 8.270 nan 0.000 0.440 174 E N 0.462 120.667 120.200 0.009 0.000 2.160 174 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 174 E C 1.716 178.301 176.600 -0.025 0.000 0.991 174 E CA 1.627 58.023 56.400 -0.006 0.000 0.810 174 E CB 0.024 29.722 29.700 -0.002 0.000 0.742 174 E HN 0.359 nan 8.360 nan 0.000 0.466 175 S N -0.781 114.906 115.700 -0.023 0.000 2.374 175 S HA -0.149 4.320 4.470 -0.002 0.000 0.227 175 S C 1.931 176.458 174.600 -0.122 0.000 1.037 175 S CA 1.644 59.797 58.200 -0.078 0.000 1.024 175 S CB -0.740 62.440 63.200 -0.033 0.000 0.861 175 S HN 0.629 nan 8.310 nan 0.000 0.456 176 G N 0.950 109.701 108.800 -0.082 0.000 2.268 176 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.240 176 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.240 176 G C 0.068 174.879 174.900 -0.149 0.000 1.010 176 G CA 0.178 45.221 45.100 -0.096 0.000 0.618 176 G HN 0.640 nan 8.290 nan 0.000 0.516 177 L N 2.778 123.860 121.223 -0.235 0.000 2.499 177 L HA 0.348 4.687 4.340 -0.002 0.000 0.273 177 L C 1.633 178.371 176.870 -0.219 0.000 1.195 177 L CA -0.439 54.140 54.840 -0.435 0.000 0.882 177 L CB 0.309 41.971 42.059 -0.661 0.000 1.133 177 L HN 0.519 nan 8.230 nan 0.000 0.483 178 R N 1.343 121.748 120.500 -0.157 0.000 2.726 178 R HA 0.277 4.616 4.340 -0.002 0.000 0.272 178 R C -0.406 176.025 176.300 0.219 0.000 1.097 178 R CA -0.801 55.333 56.100 0.056 0.000 1.198 178 R CB -0.204 30.127 30.300 0.053 0.000 1.114 178 R HN 0.412 nan 8.270 nan 0.000 0.550 179 T N 2.241 116.907 114.554 0.188 0.000 2.775 179 T HA 0.082 4.431 4.350 -0.002 0.000 0.281 179 T C 0.356 175.156 174.700 0.166 0.000 0.908 179 T CA -0.183 62.051 62.100 0.222 0.000 1.123 179 T CB -0.013 68.935 68.868 0.134 0.000 0.879 179 T HN 0.335 nan 8.240 nan 0.000 0.547 180 R N 3.548 124.158 120.500 0.183 0.000 3.955 180 R HA 0.040 4.378 4.340 -0.002 0.000 0.170 180 R C 1.255 177.594 176.300 0.064 0.000 1.821 180 R CA -0.215 55.919 56.100 0.056 0.000 1.329 180 R CB -0.765 29.512 30.300 -0.038 0.000 1.345 180 R HN 0.721 nan 8.270 nan 0.000 0.763 181 T N -2.758 111.819 114.554 0.038 0.000 2.748 181 T HA 0.222 4.571 4.350 -0.002 0.000 0.304 181 T C 1.539 176.229 174.700 -0.016 0.000 1.041 181 T CA -0.005 62.096 62.100 0.002 0.000 1.033 181 T CB 1.278 70.126 68.868 -0.033 0.000 0.995 181 T HN 0.578 nan 8.240 nan 0.000 0.536 182 G N 0.117 108.903 108.800 -0.024 0.000 2.353 182 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.258 182 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.258 182 G C 1.331 176.246 174.900 0.025 0.000 1.013 182 G CA 1.158 46.249 45.100 -0.015 0.000 0.622 182 G HN 1.190 nan 8.290 nan 0.000 0.535 183 S N 0.266 115.987 115.700 0.035 0.000 2.442 183 S HA -0.067 4.402 4.470 -0.002 0.000 0.236 183 S C 2.015 176.632 174.600 0.028 0.000 1.007 183 S CA 1.879 60.107 58.200 0.046 0.000 0.965 183 S CB -0.481 62.749 63.200 0.050 0.000 0.773 183 S HN 0.749 nan 8.310 nan 0.000 0.504 184 N N 0.302 119.011 118.700 0.014 0.000 2.244 184 N HA 0.036 4.775 4.740 -0.002 0.000 0.183 184 N C 1.597 177.107 175.510 0.001 0.000 1.016 184 N CA 1.342 54.394 53.050 0.004 0.000 0.866 184 N CB -0.123 38.363 38.487 -0.003 0.000 0.980 184 N HN 0.429 nan 8.380 nan 0.000 0.430 185 I N 0.972 121.545 120.570 0.004 0.000 2.286 185 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 185 I C 1.573 177.691 176.117 0.001 0.000 1.104 185 I CA 0.868 62.168 61.300 0.000 0.000 1.397 185 I CB -0.205 37.798 38.000 0.006 0.000 1.072 185 I HN 0.084 nan 8.210 nan 0.000 0.417 186 D N 0.541 120.954 120.400 0.021 0.000 2.087 186 D HA -0.243 4.396 4.640 -0.002 0.000 0.192 186 D C 2.202 178.502 176.300 0.000 0.000 0.993 186 D CA 1.527 55.541 54.000 0.024 0.000 0.828 186 D CB -0.746 40.093 40.800 0.065 0.000 0.968 186 D HN 0.386 nan 8.370 nan 0.000 0.448 187 C N 1.360 120.664 119.300 0.008 0.000 2.401 187 C HA -0.197 4.262 4.460 -0.002 0.000 0.276 187 C C 2.659 177.639 174.990 -0.015 0.000 1.233 187 C CA 1.516 60.533 59.018 -0.001 0.000 1.753 187 C CB -0.824 26.917 27.740 0.002 0.000 2.029 187 C HN 0.239 nan 8.230 nan 0.000 0.478 188 E N 0.850 121.038 120.200 -0.020 0.000 2.106 188 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 188 E C 2.185 178.755 176.600 -0.049 0.000 0.984 188 E CA 1.633 58.016 56.400 -0.028 0.000 0.806 188 E CB -0.350 29.334 29.700 -0.025 0.000 0.750 188 E HN 0.663 nan 8.360 nan 0.000 0.458 189 K N -0.073 120.290 120.400 -0.061 0.000 2.002 189 K HA -0.094 4.225 4.320 -0.002 0.000 0.209 189 K C 2.275 178.789 176.600 -0.144 0.000 1.048 189 K CA 1.577 57.804 56.287 -0.101 0.000 0.930 189 K CB -0.293 32.143 32.500 -0.107 0.000 0.714 189 K HN 0.189 nan 8.250 nan 0.000 0.438 190 L N 0.900 122.048 121.223 -0.125 0.000 2.083 190 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 190 L C 2.542 179.387 176.870 -0.043 0.000 1.083 190 L CA 1.316 56.073 54.840 -0.139 0.000 0.752 190 L CB -0.465 41.566 42.059 -0.046 0.000 0.899 190 L HN 0.254 nan 8.230 nan 0.000 0.433 191 R N 0.045 120.535 120.500 -0.015 0.000 2.189 191 R HA -0.147 4.192 4.340 -0.002 0.000 0.218 191 R C 2.248 178.540 176.300 -0.013 0.000 1.074 191 R CA 1.035 57.145 56.100 0.016 0.000 0.991 191 R CB -0.374 29.928 30.300 0.005 0.000 0.883 191 R HN 0.223 nan 8.270 nan 0.000 0.457 192 R N 0.315 120.776 120.500 -0.065 0.000 2.173 192 R HA 0.020 4.359 4.340 -0.002 0.000 0.208 192 R C 2.067 178.289 176.300 -0.130 0.000 1.035 192 R CA 0.521 56.574 56.100 -0.079 0.000 1.004 192 R CB 0.028 30.279 30.300 -0.083 0.000 0.917 192 R HN 0.114 nan 8.270 nan 0.000 0.462 193 R N 0.424 120.787 120.500 -0.229 0.000 2.064 193 R HA -0.079 4.260 4.340 -0.002 0.000 0.228 193 R C 1.707 177.757 176.300 -0.417 0.000 1.144 193 R CA 1.929 57.789 56.100 -0.399 0.000 0.932 193 R CB -1.085 28.802 30.300 -0.689 0.000 0.833 193 R HN 0.195 nan 8.270 nan 0.000 0.429 194 F N 0.313 120.099 119.950 -0.274 0.000 2.333 194 F HA -0.091 4.434 4.527 -0.002 0.000 0.300 194 F C 2.666 178.453 175.800 -0.021 0.000 1.083 194 F CA 1.356 59.200 58.000 -0.261 0.000 1.395 194 F CB -0.320 38.431 39.000 -0.415 0.000 1.056 194 F HN 0.164 nan 8.300 nan 0.000 0.529 195 S N -0.174 115.581 115.700 0.092 0.000 2.345 195 S HA -0.180 4.289 4.470 -0.002 0.000 0.219 195 S C 2.374 176.979 174.600 0.009 0.000 1.031 195 S CA 1.487 59.735 58.200 0.080 0.000 0.984 195 S CB -0.595 62.617 63.200 0.019 0.000 0.874 195 S HN 0.430 nan 8.310 nan 0.000 0.451 196 S N 1.163 116.828 115.700 -0.060 0.000 2.469 196 S HA 0.067 4.536 4.470 -0.002 0.000 0.238 196 S C 1.435 175.977 174.600 -0.098 0.000 0.998 196 S CA 0.720 58.849 58.200 -0.119 0.000 0.957 196 S CB -0.638 62.500 63.200 -0.104 0.000 0.764 196 S HN 0.558 nan 8.310 nan 0.000 0.514 197 L N 1.175 122.437 121.223 0.064 0.000 2.645 197 L HA 0.231 4.570 4.340 -0.002 0.000 0.234 197 L C -0.002 177.158 176.870 0.484 0.000 1.165 197 L CA -0.073 54.943 54.840 0.295 0.000 0.944 197 L CB -0.893 41.323 42.059 0.262 0.000 1.149 197 L HN 0.467 nan 8.230 nan 0.000 0.446 198 H N -1.566 117.623 119.070 0.199 0.000 2.944 198 H HA -0.131 4.424 4.556 -0.001 0.000 0.313 198 H C -0.762 174.507 175.328 -0.099 0.000 1.293 198 H CA 0.430 56.496 56.048 0.030 0.000 1.173 198 H CB -1.960 27.758 29.762 -0.072 0.000 1.420 198 H HN 0.155 nan 8.280 nan 0.000 0.432 199 F N -0.102 119.917 119.950 0.115 0.000 2.577 199 F HA 0.409 4.935 4.527 -0.002 0.000 0.318 199 F C 0.937 176.771 175.800 0.056 0.000 1.065 199 F CA -0.973 57.080 58.000 0.089 0.000 0.929 199 F CB 1.211 40.272 39.000 0.101 0.000 1.237 199 F HN -0.073 nan 8.300 nan 0.000 0.468 200 M N 3.473 123.207 119.600 0.224 0.000 2.497 200 M HA 0.275 4.754 4.480 -0.002 0.000 0.336 200 M C -0.974 175.460 176.300 0.222 0.000 1.378 200 M CA -0.318 55.087 55.300 0.175 0.000 1.375 200 M CB 0.010 32.692 32.600 0.137 0.000 1.337 200 M HN 0.164 nan 8.290 nan 0.000 0.461 201 V N 2.471 122.484 119.914 0.164 0.000 2.583 201 V HA 0.232 4.351 4.120 -0.002 0.000 0.287 201 V C 0.181 176.321 176.094 0.076 0.000 1.051 201 V CA -0.294 62.069 62.300 0.106 0.000 1.010 201 V CB 1.300 33.169 31.823 0.077 0.000 0.988 201 V HN 0.708 nan 8.190 nan 0.000 0.478 202 E N 3.249 123.478 120.200 0.049 0.000 2.256 202 E HA 0.596 4.945 4.350 -0.002 0.000 0.268 202 E C -1.861 174.743 176.600 0.007 0.000 0.877 202 E CA -0.570 55.849 56.400 0.030 0.000 0.757 202 E CB 2.269 31.987 29.700 0.029 0.000 1.183 202 E HN 0.456 nan 8.360 nan 0.000 0.418 203 V N 4.646 124.562 119.914 0.003 0.000 2.417 203 V HA 0.398 4.517 4.120 -0.002 0.000 0.291 203 V C -0.380 175.710 176.094 -0.007 0.000 1.024 203 V CA -0.703 61.594 62.300 -0.005 0.000 0.861 203 V CB 1.477 33.298 31.823 -0.005 0.000 0.985 203 V HN 0.581 nan 8.190 nan 0.000 0.436 204 K N 3.600 123.994 120.400 -0.009 0.000 2.507 204 K HA 0.594 4.913 4.320 -0.002 0.000 0.253 204 K C 0.149 176.738 176.600 -0.019 0.000 0.969 204 K CA -0.324 55.956 56.287 -0.012 0.000 0.908 204 K CB 2.222 34.717 32.500 -0.007 0.000 1.127 204 K HN 0.875 nan 8.250 nan 0.000 0.437 205 G N 1.288 110.072 108.800 -0.027 0.000 2.434 205 G HA2 0.217 4.176 3.960 -0.002 0.000 0.330 205 G HA3 0.217 4.176 3.960 -0.002 0.000 0.330 205 G C -0.498 174.363 174.900 -0.066 0.000 1.155 205 G CA -0.353 44.721 45.100 -0.042 0.000 0.917 205 G HN 0.715 nan 8.290 nan 0.000 0.493 206 D N -0.460 119.875 120.400 -0.108 0.000 3.038 206 D HA -0.154 4.485 4.640 -0.002 0.000 0.229 206 D C 0.037 176.268 176.300 -0.116 0.000 1.182 206 D CA 0.975 54.878 54.000 -0.162 0.000 0.852 206 D CB -0.718 39.991 40.800 -0.151 0.000 0.932 206 D HN 0.229 nan 8.370 nan 0.000 0.406 207 L N 0.181 121.346 121.223 -0.095 0.000 2.330 207 L HA 0.487 4.826 4.340 -0.002 0.000 0.271 207 L C 1.468 178.314 176.870 -0.040 0.000 1.013 207 L CA -0.893 53.917 54.840 -0.050 0.000 0.816 207 L CB 1.757 43.804 42.059 -0.020 0.000 1.287 207 L HN 0.099 nan 8.230 nan 0.000 0.435 208 T N -1.859 112.686 114.554 -0.014 0.000 2.847 208 T HA 0.396 4.745 4.350 -0.002 0.000 0.279 208 T C 1.197 175.921 174.700 0.040 0.000 0.984 208 T CA -0.042 62.065 62.100 0.012 0.000 0.988 208 T CB 1.557 70.433 68.868 0.012 0.000 1.040 208 T HN 0.653 nan 8.240 nan 0.000 0.528 209 A N 0.613 123.474 122.820 0.068 0.000 1.948 209 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 209 A C 2.341 179.956 177.584 0.051 0.000 1.177 209 A CA 2.139 54.224 52.037 0.080 0.000 0.636 209 A CB -0.962 18.099 19.000 0.101 0.000 0.815 209 A HN 0.974 nan 8.150 nan 0.000 0.449 210 K N -0.270 120.153 120.400 0.038 0.000 2.062 210 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 210 K C 1.919 178.528 176.600 0.015 0.000 1.051 210 K CA 1.391 57.693 56.287 0.024 0.000 0.941 210 K CB -0.150 32.361 32.500 0.019 0.000 0.719 210 K HN 0.437 nan 8.250 nan 0.000 0.440 211 K N 0.124 120.532 120.400 0.013 0.000 2.211 211 K HA -0.057 4.262 4.320 -0.002 0.000 0.203 211 K C 2.134 178.740 176.600 0.011 0.000 1.050 211 K CA 1.283 57.574 56.287 0.006 0.000 0.945 211 K CB -0.029 32.470 32.500 -0.001 0.000 0.732 211 K HN 0.196 nan 8.250 nan 0.000 0.451 212 M N 0.338 119.951 119.600 0.021 0.000 2.077 212 M HA -0.162 4.317 4.480 -0.002 0.000 0.261 212 M C 2.185 178.504 176.300 0.032 0.000 1.070 212 M CA 1.397 56.716 55.300 0.033 0.000 1.125 212 M CB -0.266 32.363 32.600 0.049 0.000 1.339 212 M HN -0.098 nan 8.290 nan 0.000 0.409 213 V N 0.945 120.874 119.914 0.026 0.000 2.469 213 V HA -0.264 3.855 4.120 -0.002 0.000 0.251 213 V C 2.220 178.311 176.094 -0.006 0.000 1.064 213 V CA 1.551 63.857 62.300 0.011 0.000 1.066 213 V CB -0.747 31.079 31.823 0.006 0.000 0.667 213 V HN 0.459 nan 8.190 nan 0.000 0.461 214 L N -0.211 121.011 121.223 -0.003 0.000 2.068 214 L HA -0.047 4.292 4.340 -0.002 0.000 0.204 214 L C 2.772 179.636 176.870 -0.010 0.000 1.076 214 L CA 1.363 56.196 54.840 -0.012 0.000 0.753 214 L CB -0.854 41.200 42.059 -0.008 0.000 0.910 214 L HN 0.331 nan 8.230 nan 0.000 0.439 215 A N 0.295 123.117 122.820 0.004 0.000 1.940 215 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 215 A C 2.255 179.857 177.584 0.029 0.000 1.176 215 A CA 1.562 53.606 52.037 0.013 0.000 0.631 215 A CB -0.662 18.350 19.000 0.020 0.000 0.814 215 A HN 0.338 nan 8.150 nan 0.000 0.446 216 L N -0.985 120.260 121.223 0.037 0.000 2.007 216 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 216 L C 2.557 179.374 176.870 -0.088 0.000 1.073 216 L CA 1.109 55.983 54.840 0.057 0.000 0.744 216 L CB -0.648 41.462 42.059 0.084 0.000 0.898 216 L HN 0.348 nan 8.230 nan 0.000 0.435 217 L N -0.178 120.978 121.223 -0.112 0.000 2.103 217 L HA -0.311 4.028 4.340 -0.002 0.000 0.215 217 L C 2.585 179.386 176.870 -0.115 0.000 1.080 217 L CA 1.500 56.252 54.840 -0.147 0.000 0.764 217 L CB -0.550 41.456 42.059 -0.088 0.000 0.890 217 L HN 0.360 nan 8.230 nan 0.000 0.435 218 E N -0.309 119.855 120.200 -0.060 0.000 2.007 218 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 218 E C 2.072 178.662 176.600 -0.017 0.000 0.999 218 E CA 1.289 57.667 56.400 -0.038 0.000 0.811 218 E CB -0.334 29.351 29.700 -0.026 0.000 0.762 218 E HN 0.245 nan 8.360 nan 0.000 0.450 219 L N 1.107 122.351 121.223 0.036 0.000 2.137 219 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 219 L C 2.050 179.100 176.870 0.301 0.000 1.085 219 L CA 2.106 57.046 54.840 0.168 0.000 0.760 219 L CB -0.525 41.723 42.059 0.315 0.000 0.893 219 L HN 0.092 nan 8.230 nan 0.000 0.434 220 A N -1.172 121.665 122.820 0.027 0.000 2.169 220 A HA -0.025 4.294 4.320 -0.002 0.000 0.212 220 A C 2.238 179.851 177.584 0.049 0.000 1.153 220 A CA 0.657 52.676 52.037 -0.030 0.000 0.756 220 A CB -0.411 18.235 19.000 -0.589 0.000 0.813 220 A HN 0.513 nan 8.150 nan 0.000 0.471 221 R N -0.362 120.139 120.500 0.001 0.000 2.276 221 R HA 0.062 4.401 4.340 -0.002 0.000 0.196 221 R C 0.182 176.464 176.300 -0.031 0.000 0.961 221 R CA 0.065 56.156 56.100 -0.015 0.000 1.024 221 R CB 0.028 30.307 30.300 -0.034 0.000 0.940 221 R HN 0.489 nan 8.270 nan 0.000 0.480 222 Q N 0.896 120.659 119.800 -0.063 0.000 2.584 222 Q HA -0.001 4.338 4.340 -0.002 0.000 0.218 222 Q C -0.217 175.617 176.000 -0.277 0.000 1.079 222 Q CA 0.430 56.106 55.803 -0.211 0.000 1.008 222 Q CB 0.342 28.852 28.738 -0.379 0.000 1.267 222 Q HN -0.088 nan 8.270 nan 0.000 0.586 223 D N 0.110 120.353 120.400 -0.261 0.000 2.479 223 D HA 0.093 4.732 4.640 -0.002 0.000 0.247 223 D C 0.060 176.272 176.300 -0.146 0.000 1.119 223 D CA -0.296 53.618 54.000 -0.144 0.000 0.922 223 D CB 0.001 40.774 40.800 -0.045 0.000 1.014 223 D HN 0.345 nan 8.370 nan 0.000 0.510 224 H N 1.900 121.043 119.070 0.123 0.000 2.562 224 H HA 0.042 4.597 4.556 -0.002 0.000 0.272 224 H C 1.893 177.260 175.328 0.064 0.000 1.019 224 H CA 0.656 56.770 56.048 0.110 0.000 1.160 224 H CB 0.108 29.948 29.762 0.130 0.000 1.334 224 H HN 0.510 nan 8.280 nan 0.000 0.611 225 G N 1.413 110.284 108.800 0.118 0.000 2.606 225 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.221 225 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.221 225 G C 1.809 176.747 174.900 0.063 0.000 1.152 225 G CA 1.293 46.443 45.100 0.083 0.000 0.765 225 G HN 0.527 nan 8.290 nan 0.000 0.595 226 A N -0.637 122.210 122.820 0.045 0.000 2.218 226 A HA 0.566 4.885 4.320 -0.002 0.000 0.209 226 A C 1.102 178.696 177.584 0.017 0.000 1.168 226 A CA -0.119 51.932 52.037 0.024 0.000 0.804 226 A CB 0.012 19.016 19.000 0.008 0.000 0.834 226 A HN 0.325 nan 8.150 nan 0.000 0.482 227 L N -0.339 120.907 121.223 0.040 0.000 2.421 227 L HA 0.288 4.627 4.340 -0.002 0.000 0.263 227 L C 0.338 177.227 176.870 0.032 0.000 1.122 227 L CA -0.744 54.108 54.840 0.021 0.000 0.804 227 L CB 0.731 42.823 42.059 0.054 0.000 1.150 227 L HN 0.137 nan 8.230 nan 0.000 0.457 228 D N -0.440 119.956 120.400 -0.006 0.000 2.366 228 D HA 0.103 4.742 4.640 -0.002 0.000 0.205 228 D C 0.003 176.309 176.300 0.009 0.000 1.022 228 D CA 0.479 54.483 54.000 0.007 0.000 0.868 228 D CB 0.698 41.493 40.800 -0.009 0.000 0.953 228 D HN 0.423 nan 8.370 nan 0.000 0.514 229 C N -0.251 119.061 119.300 0.020 0.000 3.302 229 C HA 0.589 5.048 4.460 -0.002 0.000 0.347 229 C C -1.530 173.524 174.990 0.107 0.000 1.218 229 C CA -1.007 58.041 59.018 0.050 0.000 1.234 229 C CB 0.872 28.688 27.740 0.128 0.000 1.551 229 C HN 0.297 nan 8.230 nan 0.000 0.501 230 C N 3.908 123.193 119.300 -0.025 0.000 2.507 230 C HA 0.917 5.376 4.460 -0.002 0.000 0.319 230 C C -0.810 174.017 174.990 -0.272 0.000 1.208 230 C CA -0.050 58.882 59.018 -0.143 0.000 1.619 230 C CB 0.863 28.341 27.740 -0.435 0.000 2.230 230 C HN 0.893 nan 8.230 nan 0.000 0.492 231 V N 5.510 125.226 119.914 -0.331 0.000 2.588 231 V HA 0.631 4.750 4.120 -0.002 0.000 0.304 231 V C -0.639 175.115 176.094 -0.567 0.000 1.042 231 V CA -0.430 61.552 62.300 -0.529 0.000 0.877 231 V CB 1.900 33.239 31.823 -0.806 0.000 0.996 231 V HN 0.723 nan 8.190 nan 0.000 0.425 232 V N 5.250 124.799 119.914 -0.607 0.000 2.483 232 V HA 0.555 4.674 4.120 -0.002 0.000 0.297 232 V C -0.553 175.423 176.094 -0.195 0.000 1.027 232 V CA -0.519 61.528 62.300 -0.421 0.000 0.855 232 V CB 2.149 33.665 31.823 -0.512 0.000 0.995 232 V HN 0.605 nan 8.190 nan 0.000 0.424 233 V N 6.527 126.360 119.914 -0.135 0.000 2.495 233 V HA 0.571 4.690 4.120 -0.002 0.000 0.298 233 V C -0.397 175.704 176.094 0.012 0.000 1.031 233 V CA -0.444 61.849 62.300 -0.012 0.000 0.871 233 V CB 2.019 33.800 31.823 -0.070 0.000 0.988 233 V HN 0.695 nan 8.190 nan 0.000 0.432 234 I N 5.918 126.514 120.570 0.045 0.000 2.439 234 I HA 0.447 4.616 4.170 -0.002 0.000 0.285 234 I C -0.897 175.234 176.117 0.023 0.000 1.021 234 I CA -0.359 60.959 61.300 0.030 0.000 1.091 234 I CB 1.687 39.705 38.000 0.030 0.000 1.242 234 I HN 0.347 nan 8.210 nan 0.000 0.439 235 L N 6.846 128.091 121.223 0.037 0.000 2.305 235 L HA 0.729 5.068 4.340 -0.002 0.000 0.284 235 L C 0.074 176.988 176.870 0.074 0.000 1.013 235 L CA -0.148 54.720 54.840 0.047 0.000 0.819 235 L CB 1.418 43.507 42.059 0.049 0.000 1.227 235 L HN 0.800 nan 8.230 nan 0.000 0.417 236 S N 0.805 116.553 115.700 0.080 0.000 2.631 236 S HA 0.269 4.738 4.470 -0.002 0.000 0.267 236 S C -1.187 173.467 174.600 0.089 0.000 1.096 236 S CA -1.040 57.256 58.200 0.160 0.000 0.911 236 S CB 0.698 64.085 63.200 0.311 0.000 1.175 236 S HN 0.539 nan 8.310 nan 0.000 0.478 237 H N 0.391 119.583 119.070 0.204 0.000 2.615 237 H HA 0.632 5.187 4.556 -0.002 0.000 0.363 237 H C 0.715 176.142 175.328 0.165 0.000 1.148 237 H CA 0.914 57.029 56.048 0.112 0.000 1.401 237 H CB 0.996 30.744 29.762 -0.023 0.000 1.461 237 H HN 0.992 nan 8.280 nan 0.000 0.588 238 G N -0.418 108.519 108.800 0.230 0.000 2.619 238 G HA2 0.493 4.452 3.960 -0.002 0.000 0.296 238 G HA3 0.493 4.452 3.960 -0.002 0.000 0.296 238 G C -0.873 173.954 174.900 -0.123 0.000 1.334 238 G CA -0.538 44.571 45.100 0.014 0.000 0.934 238 G HN 0.887 nan 8.290 nan 0.000 0.476 239 C N 0.562 119.662 119.300 -0.333 0.000 2.626 239 C HA 0.867 5.326 4.460 -0.002 0.000 0.310 239 C C -0.223 174.711 174.990 -0.094 0.000 1.191 239 C CA -1.035 57.851 59.018 -0.222 0.000 1.517 239 C CB 0.991 28.505 27.740 -0.376 0.000 2.102 239 C HN 1.035 nan 8.230 nan 0.000 0.479 240 Q N 2.986 122.756 119.800 -0.050 0.000 2.235 240 Q HA 0.751 5.090 4.340 -0.002 0.000 0.250 240 Q C -0.543 175.427 176.000 -0.050 0.000 0.909 240 Q CA -0.312 55.455 55.803 -0.059 0.000 0.910 240 Q CB 1.519 30.214 28.738 -0.072 0.000 1.223 240 Q HN 1.391 nan 8.270 nan 0.000 0.432 241 A N 1.866 124.651 122.820 -0.059 0.000 2.566 241 A HA 0.481 4.800 4.320 -0.002 0.000 0.297 241 A C -0.781 176.610 177.584 -0.321 0.000 1.059 241 A CA -0.716 51.217 52.037 -0.174 0.000 0.691 241 A CB 2.011 20.902 19.000 -0.181 0.000 1.282 241 A HN 0.717 nan 8.150 nan 0.000 0.401 242 S N 1.129 116.633 115.700 -0.328 0.000 2.560 242 S HA 0.501 4.970 4.470 -0.002 0.000 0.284 242 S C -0.304 173.990 174.600 -0.511 0.000 1.327 242 S CA 0.236 58.272 58.200 -0.273 0.000 1.055 242 S CB -0.094 63.003 63.200 -0.171 0.000 0.868 242 S HN 0.677 nan 8.310 nan 0.000 0.506 243 H N 2.722 121.780 119.070 -0.019 0.000 3.017 243 H HA 0.315 4.870 4.556 -0.002 0.000 0.346 243 H C 0.475 175.799 175.328 -0.007 0.000 1.286 243 H CA -0.654 55.392 56.048 -0.004 0.000 1.120 243 H CB 1.068 30.836 29.762 0.011 0.000 1.860 243 H HN 0.495 nan 8.280 nan 0.000 0.542 244 L N 0.026 121.342 121.223 0.154 0.000 2.084 244 L HA -0.107 4.232 4.340 -0.002 0.000 0.202 244 L C 2.115 179.014 176.870 0.049 0.000 1.074 244 L CA 1.308 56.191 54.840 0.073 0.000 0.757 244 L CB -0.104 41.991 42.059 0.061 0.000 0.918 244 L HN 0.437 nan 8.230 nan 0.000 0.444 245 Q N -0.578 119.274 119.800 0.087 0.000 1.967 245 Q HA 0.107 4.446 4.340 -0.002 0.000 0.196 245 Q C -0.235 175.758 176.000 -0.011 0.000 0.978 245 Q CA 1.280 57.132 55.803 0.083 0.000 0.833 245 Q CB 0.098 28.980 28.738 0.241 0.000 0.898 245 Q HN 0.102 nan 8.270 nan 0.000 0.446 246 F N 0.632 120.547 119.950 -0.059 0.000 2.507 246 F HA 0.498 5.024 4.527 -0.002 0.000 0.327 246 F C -1.979 173.788 175.800 -0.055 0.000 1.068 246 F CA -2.554 55.400 58.000 -0.078 0.000 0.965 246 F CB 1.399 40.325 39.000 -0.122 0.000 1.192 246 F HN 0.068 nan 8.300 nan 0.000 0.476 247 P HA 0.558 nan 4.420 nan 0.000 0.287 247 P C -0.499 176.798 177.300 -0.004 0.000 1.270 247 P CA -0.248 62.876 63.100 0.041 0.000 0.844 247 P CB 1.870 33.536 31.700 -0.058 0.000 1.068 248 G N -0.272 108.520 108.800 -0.014 0.000 2.619 248 G HA2 0.460 4.419 3.960 -0.002 0.000 0.686 248 G HA3 0.460 4.419 3.960 -0.002 0.000 0.686 248 G C -1.462 173.493 174.900 0.090 0.000 1.256 248 G CA -0.252 44.800 45.100 -0.080 0.000 0.826 248 G HN 0.732 nan 8.290 nan 0.000 0.619 249 A N -0.838 122.080 122.820 0.163 0.000 2.582 249 A HA 0.980 5.299 4.320 -0.002 0.000 0.297 249 A C -0.212 177.403 177.584 0.050 0.000 1.059 249 A CA 0.297 52.383 52.037 0.081 0.000 0.705 249 A CB 1.346 20.371 19.000 0.041 0.000 1.279 249 A HN 2.471 nan 8.150 nan 0.000 0.404 250 V N -0.745 119.177 119.914 0.013 0.000 2.715 250 V HA 0.753 4.872 4.120 -0.002 0.000 0.310 250 V C -0.687 175.430 176.094 0.038 0.000 1.054 250 V CA -0.980 61.326 62.300 0.010 0.000 0.928 250 V CB 1.225 33.078 31.823 0.050 0.000 1.007 250 V HN 0.785 nan 8.190 nan 0.000 0.437 251 Y N 1.851 122.272 120.300 0.202 0.000 2.304 251 Y HA 0.610 5.159 4.550 -0.002 0.000 0.328 251 Y C 1.372 177.442 175.900 0.284 0.000 1.123 251 Y CA 0.095 58.338 58.100 0.239 0.000 1.218 251 Y CB 1.681 40.303 38.460 0.270 0.000 1.207 251 Y HN 1.021 nan 8.280 nan 0.000 0.495 252 G N 0.769 109.820 108.800 0.419 0.000 2.562 252 G HA2 0.054 4.013 3.960 -0.002 0.000 0.275 252 G HA3 0.054 4.013 3.960 -0.002 0.000 0.275 252 G C 0.917 175.947 174.900 0.217 0.000 1.196 252 G CA -0.364 44.880 45.100 0.240 0.000 0.908 252 G HN 0.672 nan 8.290 nan 0.000 0.524 253 T N -0.373 114.167 114.554 -0.023 0.000 2.849 253 T HA -0.172 4.177 4.350 -0.002 0.000 0.270 253 T C 1.925 176.612 174.700 -0.020 0.000 1.066 253 T CA 2.215 64.160 62.100 -0.259 0.000 1.130 253 T CB -0.363 68.331 68.868 -0.290 0.000 0.864 253 T HN 0.671 nan 8.240 nan 0.000 0.481 254 D N -0.513 119.916 120.400 0.050 0.000 2.317 254 D HA 0.170 4.809 4.640 -0.002 0.000 0.211 254 D C 1.583 177.936 176.300 0.088 0.000 0.966 254 D CA 1.037 55.074 54.000 0.062 0.000 0.876 254 D CB -0.774 40.054 40.800 0.048 0.000 0.927 254 D HN 0.532 nan 8.370 nan 0.000 0.519 255 G N -0.443 108.441 108.800 0.141 0.000 2.176 255 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.232 255 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.232 255 G C 0.210 175.133 174.900 0.039 0.000 0.986 255 G CA -0.043 45.061 45.100 0.007 0.000 0.643 255 G HN 0.687 nan 8.290 nan 0.000 0.522 256 C N 3.428 122.831 119.300 0.172 0.000 2.388 256 C HA 0.783 5.242 4.460 -0.002 0.000 0.362 256 C C -1.475 173.718 174.990 0.339 0.000 1.266 256 C CA -1.794 57.353 59.018 0.215 0.000 2.028 256 C CB 1.043 28.863 27.740 0.133 0.000 2.440 256 C HN 0.406 nan 8.230 nan 0.000 0.547 257 P HA 0.271 nan 4.420 nan 0.000 0.275 257 P C -1.177 176.202 177.300 0.131 0.000 1.228 257 P CA 0.072 63.306 63.100 0.224 0.000 0.786 257 P CB 1.018 32.809 31.700 0.152 0.000 0.927 258 V N 2.167 122.130 119.914 0.081 0.000 2.398 258 V HA 0.137 4.256 4.120 -0.002 0.000 0.282 258 V C 0.717 176.810 176.094 -0.000 0.000 1.014 258 V CA -0.616 61.712 62.300 0.047 0.000 0.838 258 V CB 1.015 32.873 31.823 0.058 0.000 1.018 258 V HN 0.733 nan 8.190 nan 0.000 0.432 259 S N 3.716 119.383 115.700 -0.054 0.000 2.560 259 S HA 0.178 4.647 4.470 -0.002 0.000 0.284 259 S C 1.223 175.725 174.600 -0.164 0.000 1.327 259 S CA -0.375 57.711 58.200 -0.191 0.000 1.055 259 S CB 1.493 64.406 63.200 -0.477 0.000 0.868 259 S HN 0.398 nan 8.310 nan 0.000 0.506 260 V N 2.484 122.312 119.914 -0.142 0.000 2.490 260 V HA -0.159 3.960 4.120 -0.002 0.000 0.250 260 V C 2.696 178.619 176.094 -0.286 0.000 1.061 260 V CA 2.208 64.426 62.300 -0.137 0.000 1.064 260 V CB -1.279 30.535 31.823 -0.015 0.000 0.670 260 V HN 1.064 nan 8.190 nan 0.000 0.461 261 E N 0.613 120.663 120.200 -0.251 0.000 2.070 261 E HA -0.320 4.029 4.350 -0.002 0.000 0.197 261 E C 2.345 178.803 176.600 -0.237 0.000 1.004 261 E CA 1.945 58.213 56.400 -0.219 0.000 0.805 261 E CB -0.154 29.461 29.700 -0.142 0.000 0.744 261 E HN 0.585 nan 8.360 nan 0.000 0.451 262 K N 0.329 120.619 120.400 -0.182 0.000 2.097 262 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 262 K C 2.180 178.709 176.600 -0.119 0.000 1.050 262 K CA 1.307 57.521 56.287 -0.122 0.000 0.938 262 K CB -0.110 32.342 32.500 -0.080 0.000 0.718 262 K HN 0.192 nan 8.250 nan 0.000 0.442 263 I N 0.737 121.227 120.570 -0.133 0.000 2.142 263 I HA -0.274 3.895 4.170 -0.002 0.000 0.240 263 I C 2.270 178.320 176.117 -0.112 0.000 1.078 263 I CA 0.982 62.252 61.300 -0.050 0.000 1.343 263 I CB -0.282 37.699 38.000 -0.032 0.000 1.046 263 I HN -0.034 nan 8.210 nan 0.000 0.405 264 V N 0.937 120.544 119.914 -0.512 0.000 2.287 264 V HA -0.351 3.768 4.120 -0.002 0.000 0.248 264 V C 2.177 178.111 176.094 -0.266 0.000 1.053 264 V CA 2.488 64.339 62.300 -0.749 0.000 1.027 264 V CB -1.046 29.997 31.823 -1.301 0.000 0.646 264 V HN 0.526 nan 8.190 nan 0.000 0.447 265 N N -0.209 118.351 118.700 -0.233 0.000 2.223 265 N HA -0.151 4.588 4.740 -0.002 0.000 0.185 265 N C 1.854 177.342 175.510 -0.036 0.000 1.016 265 N CA 1.041 54.035 53.050 -0.093 0.000 0.863 265 N CB -0.127 38.310 38.487 -0.082 0.000 0.983 265 N HN 0.448 nan 8.380 nan 0.000 0.429 266 I N -0.009 120.527 120.570 -0.057 0.000 2.530 266 I HA -0.240 3.929 4.170 -0.002 0.000 0.257 266 I C 0.345 176.294 176.117 -0.281 0.000 1.179 266 I CA 1.082 62.274 61.300 -0.180 0.000 1.440 266 I CB -0.079 37.758 38.000 -0.271 0.000 1.087 266 I HN 0.151 nan 8.210 nan 0.000 0.440 267 F N 0.789 120.774 119.950 0.059 0.000 2.750 267 F HA 0.139 4.665 4.527 -0.002 0.000 0.297 267 F C 0.887 176.729 175.800 0.069 0.000 1.138 267 F CA -1.032 57.024 58.000 0.092 0.000 1.346 267 F CB -0.731 38.378 39.000 0.181 0.000 0.965 267 F HN 0.136 nan 8.300 nan 0.000 0.514 268 N N -0.369 118.416 118.700 0.143 0.000 2.444 268 N HA 0.154 4.893 4.740 -0.002 0.000 0.255 268 N C 1.568 177.140 175.510 0.104 0.000 1.255 268 N CA 0.326 53.441 53.050 0.110 0.000 0.933 268 N CB 0.427 38.952 38.487 0.062 0.000 1.143 268 N HN 0.103 nan 8.380 nan 0.000 0.453 269 G N -0.044 108.814 108.800 0.096 0.000 2.556 269 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.220 269 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.220 269 G C 1.142 176.085 174.900 0.072 0.000 1.156 269 G CA 1.719 46.871 45.100 0.087 0.000 0.766 269 G HN 0.657 nan 8.290 nan 0.000 0.583 270 T N 0.498 115.085 114.554 0.055 0.000 2.590 270 T HA -0.123 4.226 4.350 -0.002 0.000 0.257 270 T C 2.569 177.290 174.700 0.035 0.000 1.080 270 T CA 1.710 63.834 62.100 0.041 0.000 1.180 270 T CB -0.711 68.174 68.868 0.029 0.000 0.865 270 T HN 0.291 nan 8.240 nan 0.000 0.403 271 S N -0.539 115.174 115.700 0.022 0.000 2.444 271 S HA -0.140 4.329 4.470 -0.002 0.000 0.244 271 S C 0.960 175.570 174.600 0.017 0.000 1.025 271 S CA 1.085 59.286 58.200 0.001 0.000 0.995 271 S CB -0.526 62.654 63.200 -0.033 0.000 0.781 271 S HN 0.650 nan 8.310 nan 0.000 0.496 272 C N 1.720 121.055 119.300 0.058 0.000 3.354 272 C HA 0.452 4.911 4.460 -0.002 0.000 0.314 272 C C -1.846 173.222 174.990 0.129 0.000 1.019 272 C CA -1.401 57.682 59.018 0.108 0.000 1.293 272 C CB 1.023 28.861 27.740 0.163 0.000 1.747 272 C HN 0.316 nan 8.230 nan 0.000 0.580 273 P HA -0.069 nan 4.420 nan 0.000 0.223 273 P C 1.634 179.004 177.300 0.117 0.000 1.151 273 P CA 1.177 64.335 63.100 0.096 0.000 0.787 273 P CB 0.254 31.997 31.700 0.070 0.000 0.788 274 S N -0.250 115.535 115.700 0.141 0.000 2.407 274 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 274 S C 1.556 176.276 174.600 0.199 0.000 1.036 274 S CA 0.967 59.269 58.200 0.170 0.000 1.013 274 S CB -0.763 62.559 63.200 0.203 0.000 0.820 274 S HN 0.135 nan 8.310 nan 0.000 0.476 275 L N 1.112 122.454 121.223 0.199 0.000 2.872 275 L HA 0.341 4.680 4.340 -0.002 0.000 0.245 275 L C 1.044 177.980 176.870 0.110 0.000 1.211 275 L CA -0.418 54.503 54.840 0.135 0.000 1.013 275 L CB -0.169 41.938 42.059 0.080 0.000 1.326 275 L HN 0.238 nan 8.230 nan 0.000 0.525 276 G N -0.757 108.110 108.800 0.113 0.000 2.340 276 G HA2 0.322 4.281 3.960 -0.002 0.000 0.245 276 G HA3 0.322 4.281 3.960 -0.002 0.000 0.245 276 G C 1.156 176.116 174.900 0.100 0.000 1.294 276 G CA 0.469 45.630 45.100 0.101 0.000 0.896 276 G HN 0.446 nan 8.290 nan 0.000 0.522 277 G N 1.317 110.182 108.800 0.108 0.000 2.228 277 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.270 277 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.270 277 G C 0.586 175.583 174.900 0.162 0.000 0.976 277 G CA 1.065 46.243 45.100 0.130 0.000 0.636 277 G HN 0.839 nan 8.290 nan 0.000 0.542 278 K N 1.518 121.983 120.400 0.109 0.000 2.098 278 K HA 0.483 4.802 4.320 -0.002 0.000 0.258 278 K C -2.458 174.110 176.600 -0.055 0.000 0.973 278 K CA -1.928 54.393 56.287 0.056 0.000 0.898 278 K CB 1.674 34.198 32.500 0.041 0.000 1.057 278 K HN 0.043 nan 8.250 nan 0.000 0.447 279 P HA 0.047 nan 4.420 nan 0.000 0.271 279 P C -1.265 175.924 177.300 -0.185 0.000 1.233 279 P CA 0.017 62.887 63.100 -0.383 0.000 0.764 279 P CB 0.453 31.699 31.700 -0.756 0.000 0.825 280 K N 4.104 124.437 120.400 -0.111 0.000 2.449 280 K HA 0.423 4.742 4.320 -0.002 0.000 0.257 280 K C -0.206 176.324 176.600 -0.117 0.000 0.989 280 K CA -0.573 55.621 56.287 -0.155 0.000 0.916 280 K CB 1.126 33.600 32.500 -0.045 0.000 1.136 280 K HN 0.445 nan 8.250 nan 0.000 0.439 281 L N 3.791 124.842 121.223 -0.288 0.000 2.289 281 L HA 0.496 4.835 4.340 -0.002 0.000 0.285 281 L C -0.640 175.884 176.870 -0.577 0.000 1.049 281 L CA -0.694 54.004 54.840 -0.236 0.000 0.804 281 L CB 0.372 42.359 42.059 -0.120 0.000 1.195 281 L HN 0.422 nan 8.230 nan 0.000 0.428 282 F N 2.766 122.548 119.950 -0.280 0.000 2.500 282 F HA 0.418 4.944 4.527 -0.002 0.000 0.349 282 F C -0.436 175.211 175.800 -0.256 0.000 1.127 282 F CA -0.415 57.446 58.000 -0.231 0.000 0.998 282 F CB 1.025 39.920 39.000 -0.176 0.000 1.237 282 F HN 0.157 nan 8.300 nan 0.000 0.439 283 F N 4.528 124.546 119.950 0.114 0.000 2.361 283 F HA 0.539 5.064 4.527 -0.002 0.000 0.364 283 F C 0.073 175.898 175.800 0.041 0.000 1.117 283 F CA -0.694 57.386 58.000 0.134 0.000 1.071 283 F CB 0.844 39.942 39.000 0.163 0.000 1.188 283 F HN 0.205 nan 8.300 nan 0.000 0.464 284 I N 3.213 123.847 120.570 0.107 0.000 2.378 284 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 284 I C -0.587 175.407 176.117 -0.204 0.000 0.992 284 I CA -0.881 60.339 61.300 -0.134 0.000 1.154 284 I CB 1.898 39.619 38.000 -0.465 0.000 1.315 284 I HN 0.419 nan 8.210 nan 0.000 0.448 285 Q N 6.581 126.303 119.800 -0.131 0.000 2.607 285 Q HA 0.597 4.936 4.340 -0.002 0.000 0.247 285 Q C -1.397 174.549 176.000 -0.091 0.000 1.033 285 Q CA -0.490 55.249 55.803 -0.107 0.000 0.769 285 Q CB 1.464 30.232 28.738 0.050 0.000 1.169 285 Q HN 0.685 nan 8.270 nan 0.000 0.508 286 A N 2.962 125.696 122.820 -0.144 0.000 2.709 286 A HA 0.597 4.916 4.320 -0.002 0.000 0.332 286 A C -0.459 177.187 177.584 0.103 0.000 1.241 286 A CA -0.577 51.449 52.037 -0.018 0.000 0.782 286 A CB 0.681 19.645 19.000 -0.061 0.000 1.109 286 A HN 0.545 nan 8.150 nan 0.000 0.472 287 S N 0.700 116.466 115.700 0.111 0.000 2.558 287 S HA 0.435 4.903 4.470 -0.002 0.000 0.293 287 S C 0.848 175.551 174.600 0.170 0.000 1.292 287 S CA 1.260 59.538 58.200 0.130 0.000 1.063 287 S CB 0.452 63.725 63.200 0.122 0.000 0.831 287 S HN 2.151 nan 8.310 nan 0.000 0.499 288 G N 1.337 110.215 108.800 0.129 0.000 2.551 288 G HA2 0.460 4.419 3.960 -0.002 0.000 0.604 288 G HA3 0.460 4.419 3.960 -0.002 0.000 0.604 288 G C -0.216 174.744 174.900 0.099 0.000 1.116 288 G CA -0.307 44.859 45.100 0.109 0.000 1.285 288 G HN 1.246 nan 8.290 nan 0.000 0.586 336 P HA 0.011 nan 4.420 nan 0.000 0.259 336 P C 0.450 177.785 177.300 0.057 0.000 1.635 336 P CA 0.378 63.506 63.100 0.047 0.000 1.199 336 P CB 0.383 32.110 31.700 0.045 0.000 1.850 337 T N 4.346 118.933 114.554 0.055 0.000 2.778 337 T HA 0.082 4.431 4.350 -0.002 0.000 0.282 337 T C -2.010 172.737 174.700 0.079 0.000 0.983 337 T CA -0.968 61.168 62.100 0.060 0.000 1.193 337 T CB -0.627 68.271 68.868 0.051 0.000 0.938 337 T HN 0.203 nan 8.240 nan 0.000 0.523 338 P HA 0.203 nan 4.420 nan 0.000 0.263 338 P C -1.120 176.253 177.300 0.121 0.000 1.195 338 P CA 0.005 63.183 63.100 0.129 0.000 0.762 338 P CB 0.397 32.204 31.700 0.178 0.000 0.799 339 S N 0.840 116.618 115.700 0.131 0.000 2.533 339 S HA 0.360 4.829 4.470 -0.002 0.000 0.271 339 S C -0.677 174.012 174.600 0.149 0.000 1.143 339 S CA -0.903 57.376 58.200 0.131 0.000 0.891 339 S CB 1.272 64.540 63.200 0.114 0.000 1.105 339 S HN 0.511 nan 8.310 nan 0.000 0.468 340 D N 0.498 121.000 120.400 0.171 0.000 2.837 340 D HA -0.122 4.517 4.640 -0.002 0.000 0.230 340 D C -0.424 175.963 176.300 0.145 0.000 1.152 340 D CA 0.876 54.980 54.000 0.173 0.000 0.736 340 D CB -0.933 39.961 40.800 0.158 0.000 1.084 340 D HN 0.527 nan 8.370 nan 0.000 0.429 341 I N 0.185 120.869 120.570 0.190 0.000 2.437 341 I HA 0.503 4.672 4.170 -0.002 0.000 0.298 341 I C 0.158 176.445 176.117 0.284 0.000 0.984 341 I CA -0.498 60.937 61.300 0.226 0.000 1.214 341 I CB 1.231 39.339 38.000 0.178 0.000 1.365 341 I HN -0.089 nan 8.210 nan 0.000 0.469 342 F N 5.850 125.880 119.950 0.133 0.000 2.617 342 F HA 0.529 5.055 4.527 -0.002 0.000 0.325 342 F C -1.274 174.575 175.800 0.081 0.000 1.179 342 F CA -0.500 57.544 58.000 0.075 0.000 0.965 342 F CB 1.366 40.363 39.000 -0.005 0.000 1.232 342 F HN 0.063 nan 8.300 nan 0.000 0.461 343 V N 4.558 124.221 119.914 -0.417 0.000 2.487 343 V HA 0.507 4.626 4.120 -0.002 0.000 0.298 343 V C -0.527 175.348 176.094 -0.364 0.000 1.028 343 V CA -0.735 61.425 62.300 -0.233 0.000 0.860 343 V CB 1.655 33.428 31.823 -0.084 0.000 0.991 343 V HN 0.739 nan 8.190 nan 0.000 0.427 344 S N 4.651 120.257 115.700 -0.157 0.000 2.566 344 S HA 0.545 5.014 4.470 -0.002 0.000 0.324 344 S C -1.321 173.359 174.600 0.132 0.000 1.081 344 S CA -0.395 57.817 58.200 0.019 0.000 1.105 344 S CB 0.303 63.650 63.200 0.245 0.000 0.981 344 S HN 0.611 nan 8.310 nan 0.000 0.464 345 Y N 4.472 124.779 120.300 0.012 0.000 2.402 345 Y HA 0.549 5.098 4.550 -0.002 0.000 0.332 345 Y C 0.107 175.993 175.900 -0.023 0.000 0.960 345 Y CA -0.533 57.572 58.100 0.009 0.000 1.228 345 Y CB 1.107 39.565 38.460 -0.004 0.000 1.120 345 Y HN 0.623 nan 8.280 nan 0.000 0.491 346 S N 2.842 118.553 115.700 0.018 0.000 2.565 346 S HA 0.574 5.043 4.470 -0.002 0.000 0.290 346 S C 0.325 174.929 174.600 0.007 0.000 1.150 346 S CA 0.120 58.241 58.200 -0.132 0.000 1.058 346 S CB 0.726 63.408 63.200 -0.863 0.000 1.032 346 S HN 0.794 nan 8.310 nan 0.000 0.510 347 T N 1.651 116.260 114.554 0.092 0.000 3.541 347 T HA 0.284 4.633 4.350 -0.002 0.000 0.309 347 T C -0.398 174.382 174.700 0.133 0.000 0.973 347 T CA -0.344 61.839 62.100 0.138 0.000 0.993 347 T CB -0.729 68.256 68.868 0.195 0.000 1.206 347 T HN 0.418 nan 8.240 nan 0.000 0.489 348 F N 5.727 125.662 119.950 -0.026 0.000 2.462 348 F HA 0.418 4.944 4.527 -0.001 0.000 0.360 348 F C -1.838 173.989 175.800 0.044 0.000 1.134 348 F CA -2.344 55.676 58.000 0.033 0.000 1.148 348 F CB 0.745 39.817 39.000 0.120 0.000 1.147 348 F HN 0.083 nan 8.300 nan 0.000 0.550 349 P HA 0.481 nan 4.420 nan 0.000 0.275 349 P C -0.568 176.271 177.300 -0.769 0.000 1.266 349 P CA -0.181 62.661 63.100 -0.430 0.000 0.793 349 P CB 1.166 32.651 31.700 -0.357 0.000 1.074 350 G N -0.602 107.720 108.800 -0.797 0.000 3.326 350 G HA2 0.154 4.113 3.960 -0.002 0.000 0.681 350 G HA3 0.154 4.113 3.960 -0.002 0.000 0.681 350 G C -1.160 173.531 174.900 -0.348 0.000 1.255 350 G CA -0.935 43.727 45.100 -0.729 0.000 0.976 350 G HN 0.234 nan 8.290 nan 0.000 0.563 351 F N 1.369 121.451 119.950 0.220 0.000 2.450 351 F HA 0.614 5.140 4.527 -0.002 0.000 0.328 351 F C 1.772 177.801 175.800 0.382 0.000 1.068 351 F CA -0.831 57.330 58.000 0.268 0.000 1.007 351 F CB 0.848 39.949 39.000 0.169 0.000 1.251 351 F HN 0.258 nan 8.300 nan 0.000 0.492 352 V N -0.364 119.859 119.914 0.514 0.000 2.469 352 V HA -0.190 3.929 4.120 -0.002 0.000 0.251 352 V C 0.847 177.168 176.094 0.379 0.000 1.064 352 V CA 1.911 64.449 62.300 0.397 0.000 1.066 352 V CB -0.567 31.385 31.823 0.216 0.000 0.667 352 V HN 0.665 nan 8.190 nan 0.000 0.461 353 S N -0.044 115.864 115.700 0.347 0.000 2.774 353 S HA 0.208 4.677 4.470 -0.002 0.000 0.297 353 S C 0.495 175.278 174.600 0.304 0.000 1.143 353 S CA -0.850 57.505 58.200 0.259 0.000 1.090 353 S CB 0.549 63.815 63.200 0.110 0.000 1.019 353 S HN 0.540 nan 8.310 nan 0.000 0.482 354 W N 6.196 127.634 121.300 0.230 0.000 2.331 354 W HA -0.153 4.506 4.660 -0.002 0.000 0.291 354 W C 0.739 177.397 176.519 0.232 0.000 1.214 354 W CA 0.833 58.315 57.345 0.228 0.000 1.228 354 W CB -0.538 28.979 29.460 0.095 0.000 1.135 354 W HN 0.664 nan 8.180 nan 0.000 0.537 355 R N 0.617 120.623 120.500 -0.825 0.000 2.280 355 R HA -0.065 4.274 4.340 -0.002 0.000 0.207 355 R C -0.162 175.940 176.300 -0.329 0.000 1.043 355 R CA 1.100 56.683 56.100 -0.862 0.000 1.006 355 R CB -0.333 29.464 30.300 -0.838 0.000 0.885 355 R HN -0.030 nan 8.270 nan 0.000 0.467 356 D N -0.343 119.960 120.400 -0.161 0.000 2.440 356 D HA 0.178 4.817 4.640 -0.002 0.000 0.252 356 D C -2.267 173.823 176.300 -0.350 0.000 1.180 356 D CA -2.662 51.231 54.000 -0.177 0.000 0.894 356 D CB 1.757 42.476 40.800 -0.135 0.000 1.111 356 D HN -0.260 nan 8.370 nan 0.000 0.544 357 P HA -0.027 nan 4.420 nan 0.000 0.234 357 P C 0.163 176.911 177.300 -0.920 0.000 1.162 357 P CA 0.870 63.089 63.100 -1.468 0.000 0.759 357 P CB 0.204 31.483 31.700 -0.702 0.000 0.813 358 K N -1.734 118.385 120.400 -0.468 0.000 2.447 358 K HA 0.136 4.455 4.320 -0.002 0.000 0.205 358 K C 1.364 177.887 176.600 -0.128 0.000 1.059 358 K CA 0.188 56.330 56.287 -0.241 0.000 1.065 358 K CB 0.403 32.809 32.500 -0.157 0.000 0.885 358 K HN 0.091 nan 8.250 nan 0.000 0.545 359 S N 0.158 115.795 115.700 -0.106 0.000 2.489 359 S HA 0.148 4.617 4.470 -0.002 0.000 0.228 359 S C 0.982 175.625 174.600 0.072 0.000 0.995 359 S CA 0.266 58.471 58.200 0.009 0.000 0.934 359 S CB 0.057 63.297 63.200 0.067 0.000 0.771 359 S HN 0.344 nan 8.310 nan 0.000 0.522 360 G N 0.664 109.527 108.800 0.106 0.000 2.459 360 G HA2 0.122 4.081 3.960 -0.002 0.000 0.685 360 G HA3 0.122 4.081 3.960 -0.002 0.000 0.685 360 G C -0.632 174.454 174.900 0.310 0.000 1.303 360 G CA -0.472 44.724 45.100 0.161 0.000 0.907 360 G HN 0.746 nan 8.290 nan 0.000 0.632 361 S N -0.544 115.328 115.700 0.288 0.000 2.510 361 S HA 0.248 4.717 4.470 -0.002 0.000 0.279 361 S C 1.163 175.988 174.600 0.376 0.000 1.284 361 S CA 0.877 59.298 58.200 0.369 0.000 1.059 361 S CB 0.275 63.675 63.200 0.333 0.000 0.901 361 S HN 1.113 nan 8.310 nan 0.000 0.491 362 W N 5.764 127.238 121.300 0.290 0.000 2.374 362 W HA -0.152 4.506 4.660 -0.002 0.000 0.288 362 W C 1.612 178.295 176.519 0.274 0.000 1.218 362 W CA 1.491 59.004 57.345 0.281 0.000 1.245 362 W CB -0.424 29.246 29.460 0.351 0.000 1.126 362 W HN 1.006 nan 8.180 nan 0.000 0.545 363 Y N 0.390 121.018 120.300 0.547 0.000 2.089 363 Y HA -0.304 4.245 4.550 -0.002 0.000 0.282 363 Y C 2.284 178.226 175.900 0.071 0.000 1.139 363 Y CA 2.960 61.259 58.100 0.333 0.000 1.123 363 Y CB -1.042 37.652 38.460 0.390 0.000 0.980 363 Y HN -0.181 nan 8.280 nan 0.000 0.493 364 V N 0.812 120.801 119.914 0.124 0.000 2.252 364 V HA -0.323 3.796 4.120 -0.002 0.000 0.249 364 V C 2.448 178.407 176.094 -0.226 0.000 1.056 364 V CA 2.307 64.559 62.300 -0.080 0.000 1.022 364 V CB -0.939 30.922 31.823 0.062 0.000 0.641 364 V HN 0.389 nan 8.190 nan 0.000 0.445 365 E N 0.662 120.763 120.200 -0.165 0.000 2.049 365 E HA -0.223 4.126 4.350 -0.002 0.000 0.198 365 E C 2.280 178.666 176.600 -0.356 0.000 1.007 365 E CA 2.450 58.712 56.400 -0.231 0.000 0.809 365 E CB -0.831 28.742 29.700 -0.212 0.000 0.749 365 E HN 0.638 nan 8.360 nan 0.000 0.450 366 T N 1.412 115.645 114.554 -0.535 0.000 2.746 366 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 366 T C 2.012 176.492 174.700 -0.367 0.000 1.039 366 T CA 1.249 62.993 62.100 -0.594 0.000 1.142 366 T CB -0.390 67.902 68.868 -0.960 0.000 0.866 366 T HN 0.208 nan 8.240 nan 0.000 0.444 367 L N 0.854 121.813 121.223 -0.440 0.000 2.017 367 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 367 L C 2.352 179.080 176.870 -0.236 0.000 1.073 367 L CA 1.991 56.628 54.840 -0.339 0.000 0.745 367 L CB -0.393 41.306 42.059 -0.600 0.000 0.894 367 L HN 0.193 nan 8.230 nan 0.000 0.432 368 D N -0.383 119.805 120.400 -0.353 0.000 2.104 368 D HA -0.304 4.335 4.640 -0.002 0.000 0.194 368 D C 1.835 178.055 176.300 -0.134 0.000 0.994 368 D CA 1.760 55.570 54.000 -0.317 0.000 0.830 368 D CB -0.061 40.564 40.800 -0.292 0.000 0.959 368 D HN 0.478 nan 8.370 nan 0.000 0.452 369 D N -0.770 119.553 120.400 -0.127 0.000 2.097 369 D HA -0.142 4.497 4.640 -0.002 0.000 0.195 369 D C 2.061 178.378 176.300 0.028 0.000 0.989 369 D CA 0.839 54.796 54.000 -0.072 0.000 0.827 369 D CB -0.130 40.606 40.800 -0.107 0.000 0.966 369 D HN 0.185 nan 8.370 nan 0.000 0.456 370 I N 0.157 120.784 120.570 0.095 0.000 2.208 370 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 370 I C 2.042 178.342 176.117 0.305 0.000 1.097 370 I CA 1.005 62.460 61.300 0.259 0.000 1.363 370 I CB -1.105 37.038 38.000 0.238 0.000 1.051 370 I HN 0.075 nan 8.210 nan 0.000 0.413 371 F N 1.261 121.204 119.950 -0.011 0.000 2.186 371 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 371 F C 2.581 178.361 175.800 -0.034 0.000 1.090 371 F CA 1.421 59.406 58.000 -0.025 0.000 1.307 371 F CB -0.726 38.168 39.000 -0.178 0.000 1.019 371 F HN 0.097 nan 8.300 nan 0.000 0.489 372 E N -0.111 120.148 120.200 0.097 0.000 2.265 372 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 372 E C 1.793 178.336 176.600 -0.095 0.000 0.996 372 E CA 1.189 57.579 56.400 -0.017 0.000 0.832 372 E CB -0.080 29.581 29.700 -0.065 0.000 0.756 372 E HN 0.281 nan 8.360 nan 0.000 0.491 373 Q N -2.107 117.596 119.800 -0.161 0.000 2.392 373 Q HA 0.050 4.389 4.340 -0.002 0.000 0.219 373 Q C 0.847 176.415 176.000 -0.719 0.000 0.895 373 Q CA 0.616 56.098 55.803 -0.536 0.000 0.929 373 Q CB 0.116 28.391 28.738 -0.771 0.000 1.077 373 Q HN 0.451 nan 8.270 nan 0.000 0.532 374 W N -0.625 120.746 121.300 0.119 0.000 2.413 374 W HA 0.468 5.127 4.660 -0.002 0.000 0.288 374 W C 1.818 178.281 176.519 -0.092 0.000 0.958 374 W CA 0.116 57.458 57.345 -0.006 0.000 1.333 374 W CB -0.050 29.367 29.460 -0.071 0.000 1.002 374 W HN 0.020 nan 8.180 nan 0.000 0.562 375 A N 1.517 124.416 122.820 0.132 0.000 1.917 375 A HA -0.303 4.016 4.320 -0.002 0.000 0.219 375 A C 1.794 179.478 177.584 0.166 0.000 1.182 375 A CA 2.241 54.333 52.037 0.091 0.000 0.633 375 A CB -1.421 17.650 19.000 0.118 0.000 0.819 375 A HN 0.571 nan 8.150 nan 0.000 0.448 376 H N -0.383 118.754 119.070 0.111 0.000 2.568 376 H HA 0.052 4.607 4.556 -0.002 0.000 0.281 376 H C 0.762 176.176 175.328 0.143 0.000 1.028 376 H CA 1.552 57.666 56.048 0.111 0.000 1.199 376 H CB -0.344 29.444 29.762 0.043 0.000 1.352 376 H HN 0.592 nan 8.280 nan 0.000 0.605 377 S N -1.801 113.745 115.700 -0.257 0.000 2.857 377 S HA 0.213 4.682 4.470 -0.002 0.000 0.238 377 S C -0.318 174.368 174.600 0.143 0.000 0.875 377 S CA -0.770 57.367 58.200 -0.106 0.000 1.368 377 S CB 0.560 63.561 63.200 -0.331 0.000 1.238 377 S HN 0.336 nan 8.310 nan 0.000 0.635 378 E N 2.418 122.707 120.200 0.148 0.000 2.292 378 E HA 0.300 4.649 4.350 -0.002 0.000 0.272 378 E C -1.438 175.031 176.600 -0.219 0.000 0.881 378 E CA -0.808 55.614 56.400 0.037 0.000 0.754 378 E CB 1.782 31.478 29.700 -0.006 0.000 1.201 378 E HN 0.510 nan 8.360 nan 0.000 0.425 379 D N 2.336 122.366 120.400 -0.616 0.000 2.371 379 D HA -0.032 4.607 4.640 -0.002 0.000 0.242 379 D C 1.173 177.195 176.300 -0.464 0.000 1.218 379 D CA -0.477 53.000 54.000 -0.873 0.000 0.945 379 D CB 1.435 41.569 40.800 -1.109 0.000 1.137 379 D HN 0.305 nan 8.370 nan 0.000 0.464 380 L N 0.738 121.674 121.223 -0.479 0.000 1.997 380 L HA -0.298 4.041 4.340 -0.002 0.000 0.216 380 L C 2.576 179.340 176.870 -0.177 0.000 1.074 380 L CA 1.991 56.664 54.840 -0.278 0.000 0.763 380 L CB -0.918 40.885 42.059 -0.427 0.000 0.890 380 L HN 0.473 nan 8.230 nan 0.000 0.434 381 Q N -1.273 118.397 119.800 -0.217 0.000 2.181 381 Q HA -0.182 4.157 4.340 -0.002 0.000 0.205 381 Q C 2.223 178.199 176.000 -0.041 0.000 0.980 381 Q CA 1.783 57.550 55.803 -0.061 0.000 0.862 381 Q CB -0.163 28.552 28.738 -0.039 0.000 0.905 381 Q HN 0.577 nan 8.270 nan 0.000 0.429 382 S N 0.674 116.299 115.700 -0.124 0.000 2.371 382 S HA -0.028 4.441 4.470 -0.002 0.000 0.224 382 S C 1.966 176.503 174.600 -0.107 0.000 1.029 382 S CA 0.580 58.710 58.200 -0.117 0.000 0.978 382 S CB -0.074 63.032 63.200 -0.156 0.000 0.833 382 S HN 0.252 nan 8.310 nan 0.000 0.466 383 L N 1.274 122.420 121.223 -0.128 0.000 2.012 383 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 383 L C 2.200 179.088 176.870 0.029 0.000 1.073 383 L CA 1.213 55.979 54.840 -0.124 0.000 0.748 383 L CB -0.658 41.177 42.059 -0.373 0.000 0.891 383 L HN 0.289 nan 8.230 nan 0.000 0.431 384 L N -0.650 120.651 121.223 0.129 0.000 2.191 384 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 384 L C 2.489 179.454 176.870 0.159 0.000 1.103 384 L CA 0.916 55.900 54.840 0.240 0.000 0.769 384 L CB -0.349 41.934 42.059 0.374 0.000 0.908 384 L HN 0.314 nan 8.230 nan 0.000 0.438 385 L N -0.707 120.566 121.223 0.084 0.000 2.072 385 L HA -0.169 4.170 4.340 -0.002 0.000 0.205 385 L C 2.822 179.704 176.870 0.020 0.000 1.079 385 L CA 1.098 55.967 54.840 0.049 0.000 0.752 385 L CB -0.303 41.760 42.059 0.007 0.000 0.906 385 L HN 0.164 nan 8.230 nan 0.000 0.436 386 R N -0.818 119.669 120.500 -0.021 0.000 2.083 386 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 386 R C 2.220 178.534 176.300 0.024 0.000 1.137 386 R CA 1.452 57.525 56.100 -0.046 0.000 0.951 386 R CB -0.516 29.713 30.300 -0.118 0.000 0.851 386 R HN 0.160 nan 8.270 nan 0.000 0.434 387 V N 0.833 120.785 119.914 0.065 0.000 2.295 387 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 387 V C 2.405 178.565 176.094 0.109 0.000 1.049 387 V CA 2.012 64.361 62.300 0.081 0.000 1.024 387 V CB -0.709 31.177 31.823 0.105 0.000 0.648 387 V HN 0.462 nan 8.190 nan 0.000 0.447 388 A N 0.129 123.022 122.820 0.122 0.000 1.908 388 A HA -0.316 4.003 4.320 -0.002 0.000 0.218 388 A C 2.049 179.671 177.584 0.063 0.000 1.181 388 A CA 2.515 54.617 52.037 0.109 0.000 0.627 388 A CB -0.852 18.209 19.000 0.102 0.000 0.818 388 A HN 0.626 nan 8.150 nan 0.000 0.445 389 N N -0.161 118.569 118.700 0.051 0.000 2.188 389 N HA -0.018 4.721 4.740 -0.002 0.000 0.184 389 N C 1.732 177.275 175.510 0.056 0.000 1.018 389 N CA 1.608 54.680 53.050 0.036 0.000 0.858 389 N CB -0.335 38.162 38.487 0.017 0.000 0.989 389 N HN 0.355 nan 8.380 nan 0.000 0.426 390 A N -0.170 122.706 122.820 0.094 0.000 1.933 390 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 390 A C 2.368 180.075 177.584 0.206 0.000 1.175 390 A CA 1.450 53.602 52.037 0.191 0.000 0.628 390 A CB -0.854 18.273 19.000 0.213 0.000 0.814 390 A HN 0.186 nan 8.150 nan 0.000 0.444 391 V N 0.832 120.798 119.914 0.087 0.000 2.307 391 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 391 V C 3.021 178.979 176.094 -0.227 0.000 1.045 391 V CA 2.389 64.552 62.300 -0.229 0.000 1.024 391 V CB -0.783 30.860 31.823 -0.301 0.000 0.651 391 V HN 0.809 nan 8.190 nan 0.000 0.449 392 S N -0.030 115.624 115.700 -0.076 0.000 2.383 392 S HA -0.186 4.283 4.470 -0.002 0.000 0.229 392 S C 1.903 176.488 174.600 -0.026 0.000 1.030 392 S CA 1.707 59.888 58.200 -0.032 0.000 1.002 392 S CB -0.746 62.451 63.200 -0.004 0.000 0.829 392 S HN 0.336 nan 8.310 nan 0.000 0.467 393 V N 1.977 121.881 119.914 -0.017 0.000 2.548 393 V HA -0.061 4.058 4.120 -0.002 0.000 0.249 393 V C 2.844 178.913 176.094 -0.042 0.000 1.055 393 V CA 1.557 63.854 62.300 -0.005 0.000 1.065 393 V CB -0.680 31.162 31.823 0.032 0.000 0.681 393 V HN 0.391 nan 8.190 nan 0.000 0.462 394 K N 0.723 121.046 120.400 -0.127 0.000 2.001 394 K HA -0.015 4.304 4.320 -0.002 0.000 0.208 394 K C 0.967 177.487 176.600 -0.132 0.000 1.048 394 K CA 1.467 57.591 56.287 -0.272 0.000 0.932 394 K CB -0.371 31.632 32.500 -0.829 0.000 0.715 394 K HN 0.526 nan 8.250 nan 0.000 0.437 395 G N -0.029 108.772 108.800 0.001 0.000 2.519 395 G HA2 0.488 4.447 3.960 -0.002 0.000 0.307 395 G HA3 0.488 4.447 3.960 -0.002 0.000 0.307 395 G C 0.132 175.092 174.900 0.100 0.000 1.266 395 G CA -0.645 44.511 45.100 0.094 0.000 0.970 395 G HN 0.014 nan 8.290 nan 0.000 0.481 396 I N -0.002 120.638 120.570 0.116 0.000 3.443 396 I HA 0.186 4.355 4.170 -0.002 0.000 0.277 396 I C 1.070 177.222 176.117 0.058 0.000 1.169 396 I CA 0.225 61.574 61.300 0.081 0.000 1.419 396 I CB -0.164 37.881 38.000 0.075 0.000 1.331 396 I HN 0.501 nan 8.210 nan 0.000 0.458 397 Y N 1.980 122.276 120.300 -0.007 0.000 2.544 397 Y HA 0.049 4.598 4.550 -0.002 0.000 0.356 397 Y C 0.213 176.113 175.900 0.001 0.000 1.173 397 Y CA 0.208 58.302 58.100 -0.010 0.000 1.318 397 Y CB -0.710 37.733 38.460 -0.029 0.000 1.207 397 Y HN -0.031 nan 8.280 nan 0.000 0.490 398 K N -0.796 119.678 120.400 0.124 0.000 2.375 398 K HA 0.344 4.662 4.320 -0.002 0.000 0.249 398 K C 0.150 176.824 176.600 0.125 0.000 0.942 398 K CA -0.737 55.630 56.287 0.133 0.000 0.806 398 K CB 1.670 34.299 32.500 0.215 0.000 1.227 398 K HN 0.016 nan 8.250 nan 0.000 0.430 399 Q N 0.876 120.748 119.800 0.121 0.000 1.852 399 Q HA 0.239 4.578 4.340 -0.002 0.000 0.760 399 Q C -0.151 175.918 176.000 0.115 0.000 0.968 399 Q CA 0.586 56.444 55.803 0.091 0.000 0.775 399 Q CB 0.193 28.977 28.738 0.077 0.000 3.102 399 Q HN 0.479 nan 8.270 nan 0.000 0.243 400 M N -0.396 119.270 119.600 0.109 0.000 2.635 400 M HA 0.229 4.708 4.480 -0.002 0.000 0.283 400 M C -2.828 173.532 176.300 0.101 0.000 1.014 400 M CA -1.363 53.995 55.300 0.097 0.000 0.850 400 M CB 1.306 33.943 32.600 0.061 0.000 1.798 400 M HN 0.186 nan 8.290 nan 0.000 0.552 401 P HA 0.076 nan 4.420 nan 0.000 0.260 401 P C -0.770 176.599 177.300 0.114 0.000 1.185 401 P CA -0.012 63.169 63.100 0.134 0.000 0.763 401 P CB 0.056 31.884 31.700 0.214 0.000 0.776 402 C N 6.557 125.913 119.300 0.094 0.000 2.347 402 C HA 0.451 4.910 4.460 -0.002 0.000 0.353 402 C C -0.077 174.925 174.990 0.020 0.000 1.273 402 C CA -0.617 58.426 59.018 0.042 0.000 1.861 402 C CB -1.197 26.542 27.740 -0.001 0.000 2.420 402 C HN 0.431 nan 8.230 nan 0.000 0.542 403 I N 6.415 126.970 120.570 -0.025 0.000 2.460 403 I HA 0.521 4.690 4.170 -0.002 0.000 0.298 403 I C -0.175 175.837 176.117 -0.174 0.000 0.989 403 I CA -0.440 60.771 61.300 -0.149 0.000 1.173 403 I CB 1.690 39.642 38.000 -0.080 0.000 1.338 403 I HN 0.348 nan 8.210 nan 0.000 0.456 404 V N 4.175 123.914 119.914 -0.292 0.000 2.524 404 V HA 0.369 4.488 4.120 -0.002 0.000 0.297 404 V C -0.205 175.760 176.094 -0.215 0.000 1.035 404 V CA -0.374 61.817 62.300 -0.182 0.000 0.867 404 V CB 1.912 33.674 31.823 -0.101 0.000 1.004 404 V HN 0.848 nan 8.190 nan 0.000 0.426 405 S N 5.575 121.233 115.700 -0.070 0.000 2.536 405 S HA 0.776 5.245 4.470 -0.002 0.000 0.298 405 S C 0.008 174.678 174.600 0.118 0.000 1.083 405 S CA -0.673 57.581 58.200 0.090 0.000 0.995 405 S CB 1.412 64.767 63.200 0.258 0.000 1.058 405 S HN 0.638 nan 8.310 nan 0.000 0.488 406 M N 4.312 124.019 119.600 0.178 0.000 2.687 406 M HA 0.302 4.781 4.480 -0.002 0.000 0.413 406 M C -0.878 175.539 176.300 0.194 0.000 1.216 406 M CA -0.014 55.377 55.300 0.151 0.000 0.871 406 M CB -0.574 32.116 32.600 0.150 0.000 1.481 406 M HN 0.359 nan 8.290 nan 0.000 0.521 407 L N 0.944 122.313 121.223 0.244 0.000 2.417 407 L HA 0.302 4.641 4.340 -0.002 0.000 0.268 407 L C 1.450 178.458 176.870 0.232 0.000 1.158 407 L CA -0.007 55.024 54.840 0.319 0.000 0.819 407 L CB 0.903 43.161 42.059 0.332 0.000 1.112 407 L HN 0.349 nan 8.230 nan 0.000 0.458 408 R N 0.867 121.493 120.500 0.210 0.000 2.282 408 R HA 0.193 4.532 4.340 -0.002 0.000 0.195 408 R C -0.183 176.013 176.300 -0.175 0.000 0.909 408 R CA 0.292 56.385 56.100 -0.011 0.000 1.039 408 R CB 0.573 30.847 30.300 -0.043 0.000 1.015 408 R HN 0.561 nan 8.270 nan 0.000 0.513 409 K N -0.138 120.055 120.400 -0.345 0.000 2.469 409 K HA 0.361 4.680 4.320 -0.002 0.000 0.268 409 K C -0.924 175.635 176.600 -0.069 0.000 1.027 409 K CA -0.875 55.191 56.287 -0.370 0.000 0.893 409 K CB 1.929 33.982 32.500 -0.745 0.000 1.460 409 K HN -0.215 nan 8.250 nan 0.000 0.449 410 K N 0.886 121.258 120.400 -0.047 0.000 2.168 410 K HA 0.355 4.674 4.320 -0.002 0.000 0.258 410 K C -0.718 175.893 176.600 0.018 0.000 1.010 410 K CA -0.468 55.780 56.287 -0.066 0.000 0.929 410 K CB 0.628 33.050 32.500 -0.131 0.000 0.998 410 K HN 0.357 nan 8.250 nan 0.000 0.479 411 L N 3.074 124.156 121.223 -0.236 0.000 2.377 411 L HA 0.379 4.718 4.340 -0.002 0.000 0.270 411 L C -1.604 174.949 176.870 -0.529 0.000 0.991 411 L CA -0.667 54.016 54.840 -0.262 0.000 0.851 411 L CB 0.470 42.277 42.059 -0.420 0.000 1.218 411 L HN 0.490 nan 8.230 nan 0.000 0.420 412 F N 4.626 124.457 119.950 -0.198 0.000 2.361 412 F HA 0.386 4.912 4.527 -0.002 0.000 0.364 412 F C 0.229 175.972 175.800 -0.095 0.000 1.120 412 F CA -0.306 57.608 58.000 -0.142 0.000 1.102 412 F CB 0.764 39.734 39.000 -0.051 0.000 1.183 412 F HN 0.268 nan 8.300 nan 0.000 0.476 413 F N 2.932 123.000 119.950 0.198 0.000 2.539 413 F HA 0.142 4.668 4.527 -0.001 0.000 0.340 413 F C 0.971 176.899 175.800 0.212 0.000 1.185 413 F CA -0.290 57.848 58.000 0.230 0.000 1.333 413 F CB 0.402 39.561 39.000 0.265 0.000 1.152 413 F HN 0.187 nan 8.300 nan 0.000 0.602 414 K N 1.484 122.141 120.400 0.429 0.000 2.322 414 K HA 0.239 4.558 4.320 -0.002 0.000 0.283 414 K C -0.218 176.642 176.600 0.434 0.000 1.042 414 K CA -0.055 56.377 56.287 0.241 0.000 0.958 414 K CB 0.669 33.137 32.500 -0.054 0.000 0.984 414 K HN 0.749 nan 8.250 nan 0.000 0.473 415 T N -0.668 114.087 114.554 0.335 0.000 2.965 415 T HA 0.383 4.732 4.350 -0.002 0.000 0.306 415 T C -0.004 174.861 174.700 0.275 0.000 0.991 415 T CA -0.859 61.427 62.100 0.310 0.000 1.001 415 T CB 0.894 69.905 68.868 0.238 0.000 0.984 415 T HN 0.387 nan 8.240 nan 0.000 0.446 416 S N 0.000 115.877 115.700 0.296 0.000 2.498 416 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 416 S CA 0.000 58.315 58.200 0.191 0.000 1.107 416 S CB 0.000 63.359 63.200 0.265 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517