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 2p7m_1_C DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 1.305 121.866 120.570 -0.016 0.000 2.556 2 I HA 0.093 4.292 4.170 0.048 0.000 0.284 2 I C 1.150 177.259 176.117 -0.013 0.000 1.114 2 I CA 0.612 61.901 61.300 -0.018 0.000 1.418 2 I CB 0.837 38.820 38.000 -0.028 0.000 1.394 2 I HN 0.754 nan 8.210 nan 0.000 0.552 3 S N 3.857 119.553 115.700 -0.007 0.000 2.436 3 S HA 0.241 4.740 4.470 0.048 0.000 0.228 3 S C 0.931 175.531 174.600 0.000 0.000 1.014 3 S CA 0.716 58.916 58.200 0.000 0.000 0.950 3 S CB 0.275 63.480 63.200 0.009 0.000 0.784 3 S HN 1.010 nan 8.310 nan 0.000 0.504 4 G N 0.400 109.196 108.800 -0.007 0.000 2.368 4 G HA2 0.288 4.277 3.960 0.048 0.000 0.269 4 G HA3 0.288 4.277 3.960 0.048 0.000 0.269 4 G C -2.056 172.831 174.900 -0.020 0.000 1.291 4 G CA -0.959 44.136 45.100 -0.009 0.000 0.903 4 G HN 0.177 nan 8.290 nan 0.000 0.483 5 L N 1.188 122.400 121.223 -0.018 0.000 2.305 5 L HA 0.727 5.095 4.340 0.048 0.000 0.281 5 L C 1.538 178.408 176.870 0.000 0.000 1.085 5 L CA 0.998 55.814 54.840 -0.040 0.000 0.813 5 L CB 1.549 43.581 42.059 -0.046 0.000 1.157 5 L HN 0.787 nan 8.230 nan 0.000 0.436 6 S N 3.813 119.484 115.700 -0.048 0.000 2.370 6 S HA 0.182 4.681 4.470 0.048 0.000 0.214 6 S C 0.228 174.862 174.600 0.057 0.000 1.033 6 S CA 0.662 58.893 58.200 0.052 0.000 0.941 6 S CB -0.096 63.104 63.200 -0.000 0.000 0.886 6 S HN 0.883 nan 8.310 nan 0.000 0.521 7 H N -1.479 117.410 119.070 -0.302 0.000 2.932 7 H HA 0.494 5.080 4.556 0.049 0.000 0.307 7 H C -1.673 173.446 175.328 -0.350 0.000 1.391 7 H CA -0.991 54.776 56.048 -0.469 0.000 1.130 7 H CB 0.250 29.223 29.762 -1.317 0.000 1.836 7 H HN 0.296 nan 8.280 nan 0.000 0.522 8 I N 1.390 121.840 120.570 -0.200 0.000 2.465 8 I HA 0.302 4.500 4.170 0.048 0.000 0.291 8 I C -0.413 175.653 176.117 -0.086 0.000 1.014 8 I CA -0.457 60.748 61.300 -0.159 0.000 1.093 8 I CB 2.227 40.181 38.000 -0.075 0.000 1.267 8 I HN 0.503 nan 8.210 nan 0.000 0.431 9 T N 7.063 121.570 114.554 -0.079 0.000 2.807 9 T HA 0.650 5.028 4.350 0.048 0.000 0.279 9 T C -0.391 174.296 174.700 -0.022 0.000 0.993 9 T CA -0.468 61.624 62.100 -0.014 0.000 0.970 9 T CB 1.075 69.949 68.868 0.010 0.000 0.950 9 T HN 0.262 nan 8.240 nan 0.000 0.441 10 L N 3.745 124.962 121.223 -0.008 0.000 2.362 10 L HA 0.626 4.995 4.340 0.048 0.000 0.271 10 L C -0.709 176.204 176.870 0.070 0.000 1.002 10 L CA -1.315 53.481 54.840 -0.074 0.000 0.818 10 L CB 1.831 43.690 42.059 -0.334 0.000 1.298 10 L HN 0.375 nan 8.230 nan 0.000 0.420 11 I N 3.700 124.374 120.570 0.174 0.000 2.336 11 I HA 0.527 4.725 4.170 0.048 0.000 0.292 11 I C 0.163 176.436 176.117 0.260 0.000 0.991 11 I CA -0.498 60.913 61.300 0.186 0.000 1.227 11 I CB 1.656 39.744 38.000 0.147 0.000 1.366 11 I HN 0.345 nan 8.210 nan 0.000 0.466 12 V N 3.713 123.748 119.914 0.202 0.000 3.141 12 V HA 0.622 4.770 4.120 0.048 0.000 0.312 12 V C 0.482 176.659 176.094 0.138 0.000 1.157 12 V CA -0.798 61.622 62.300 0.201 0.000 1.041 12 V CB 2.344 34.299 31.823 0.220 0.000 1.071 12 V HN 0.584 nan 8.190 nan 0.000 0.441 13 K N 0.138 120.609 120.400 0.118 0.000 2.099 13 K HA 0.208 4.556 4.320 0.048 0.000 0.203 13 K C 0.531 177.174 176.600 0.071 0.000 1.047 13 K CA 1.477 57.812 56.287 0.080 0.000 0.963 13 K CB 0.034 32.570 32.500 0.060 0.000 0.759 13 K HN 0.903 nan 8.250 nan 0.000 0.451 14 D N 0.473 120.917 120.400 0.074 0.000 2.446 14 D HA 0.028 4.697 4.640 0.048 0.000 0.251 14 D C 0.541 176.897 176.300 0.092 0.000 1.137 14 D CA -0.263 53.769 54.000 0.053 0.000 0.890 14 D CB 1.109 41.906 40.800 -0.006 0.000 1.071 14 D HN -0.051 nan 8.370 nan 0.000 0.528 15 L N 4.739 126.028 121.223 0.111 0.000 2.127 15 L HA -0.125 4.244 4.340 0.048 0.000 0.211 15 L C 1.549 178.518 176.870 0.165 0.000 1.089 15 L CA 1.648 56.581 54.840 0.155 0.000 0.757 15 L CB -0.360 41.788 42.059 0.148 0.000 0.899 15 L HN 0.389 nan 8.230 nan 0.000 0.434 16 N N -0.452 118.316 118.700 0.113 0.000 2.171 16 N HA -0.146 4.623 4.740 0.048 0.000 0.184 16 N C 1.755 177.328 175.510 0.104 0.000 1.021 16 N CA 1.166 54.281 53.050 0.107 0.000 0.854 16 N CB -0.083 38.440 38.487 0.061 0.000 0.994 16 N HN 0.438 nan 8.380 nan 0.000 0.426 17 K N 0.344 120.770 120.400 0.044 0.000 2.057 17 K HA -0.023 4.325 4.320 0.048 0.000 0.207 17 K C 1.954 178.697 176.600 0.238 0.000 1.049 17 K CA 1.295 57.566 56.287 -0.027 0.000 0.931 17 K CB -0.147 32.147 32.500 -0.344 0.000 0.714 17 K HN 0.117 nan 8.250 nan 0.000 0.440 18 T N 0.634 115.355 114.554 0.277 0.000 2.821 18 T HA -0.106 4.272 4.350 0.048 0.000 0.267 18 T C 1.843 176.696 174.700 0.255 0.000 1.046 18 T CA 1.594 63.902 62.100 0.346 0.000 1.139 18 T CB -0.287 68.728 68.868 0.245 0.000 0.871 18 T HN 0.272 nan 8.240 nan 0.000 0.454 19 T N 2.060 116.740 114.554 0.210 0.000 2.684 19 T HA -0.072 4.307 4.350 0.048 0.000 0.267 19 T C 2.405 177.201 174.700 0.160 0.000 1.036 19 T CA 1.246 63.454 62.100 0.179 0.000 1.148 19 T CB -0.538 68.541 68.868 0.352 0.000 0.863 19 T HN 0.445 nan 8.240 nan 0.000 0.436 20 A N 0.976 123.923 122.820 0.213 0.000 1.902 20 A HA -0.016 4.333 4.320 0.048 0.000 0.217 20 A C 2.005 179.724 177.584 0.224 0.000 1.181 20 A CA 1.373 53.526 52.037 0.195 0.000 0.623 20 A CB -0.968 18.145 19.000 0.188 0.000 0.818 20 A HN 0.487 nan 8.150 nan 0.000 0.443 21 F N 0.835 120.890 119.950 0.175 0.000 2.046 21 F HA -0.206 4.343 4.527 0.037 0.000 0.297 21 F C 1.949 177.785 175.800 0.061 0.000 1.123 21 F CA 2.078 60.158 58.000 0.134 0.000 1.199 21 F CB -0.444 38.650 39.000 0.157 0.000 0.972 21 F HN 0.151 nan 8.300 nan 0.000 0.474 22 L N -0.073 121.194 121.223 0.073 0.000 2.042 22 L HA -0.270 4.098 4.340 0.048 0.000 0.210 22 L C 2.570 179.406 176.870 -0.057 0.000 1.076 22 L CA 1.767 56.541 54.840 -0.110 0.000 0.749 22 L CB -0.963 40.836 42.059 -0.434 0.000 0.893 22 L HN 0.298 nan 8.230 nan 0.000 0.432 23 Q N -0.447 119.336 119.800 -0.027 0.000 2.119 23 Q HA -0.138 4.231 4.340 0.048 0.000 0.201 23 Q C 2.032 178.025 176.000 -0.012 0.000 0.972 23 Q CA 1.179 57.002 55.803 0.033 0.000 0.847 23 Q CB -0.032 28.765 28.738 0.098 0.000 0.903 23 Q HN 0.525 nan 8.270 nan 0.000 0.433 24 N N 0.341 119.011 118.700 -0.050 0.000 2.207 24 N HA -0.041 4.728 4.740 0.048 0.000 0.182 24 N C 1.767 177.151 175.510 -0.210 0.000 1.020 24 N CA 1.036 54.026 53.050 -0.099 0.000 0.858 24 N CB 0.083 38.530 38.487 -0.068 0.000 0.991 24 N HN 0.246 nan 8.380 nan 0.000 0.427 25 I N -0.733 119.624 120.570 -0.355 0.000 2.429 25 I HA -0.056 4.143 4.170 0.048 0.000 0.247 25 I C 0.737 176.512 176.117 -0.570 0.000 1.099 25 I CA 0.846 61.789 61.300 -0.595 0.000 1.422 25 I CB -0.037 37.307 38.000 -1.093 0.000 1.112 25 I HN -0.082 nan 8.210 nan 0.000 0.430 26 F N 0.431 120.193 119.950 -0.313 0.000 2.695 26 F HA 0.267 4.821 4.527 0.044 0.000 0.303 26 F C 0.689 176.410 175.800 -0.132 0.000 1.091 26 F CA -0.274 57.572 58.000 -0.255 0.000 1.300 26 F CB -0.456 38.283 39.000 -0.435 0.000 1.071 26 F HN 0.023 nan 8.300 nan 0.000 0.578 27 N N 0.790 119.515 118.700 0.041 0.000 2.735 27 N HA -0.182 4.586 4.740 0.048 0.000 0.248 27 N C 0.231 175.796 175.510 0.092 0.000 1.083 27 N CA 0.581 53.660 53.050 0.049 0.000 0.703 27 N CB -0.915 37.599 38.487 0.044 0.000 1.005 27 N HN 0.317 nan 8.380 nan 0.000 0.550 28 A N 0.752 123.634 122.820 0.103 0.000 2.498 28 A HA 0.160 4.509 4.320 0.048 0.000 0.239 28 A C 0.677 178.415 177.584 0.257 0.000 1.068 28 A CA 0.169 52.301 52.037 0.159 0.000 0.766 28 A CB 0.469 19.503 19.000 0.057 0.000 1.003 28 A HN 0.344 nan 8.150 nan 0.000 0.497 29 E N 1.949 122.317 120.200 0.281 0.000 2.113 29 E HA 0.220 4.598 4.350 0.048 0.000 0.273 29 E C -0.390 176.345 176.600 0.226 0.000 0.924 29 E CA -0.355 56.179 56.400 0.223 0.000 0.764 29 E CB 0.624 30.402 29.700 0.131 0.000 1.104 29 E HN 0.730 nan 8.360 nan 0.000 0.406 30 E N 4.958 125.241 120.200 0.139 0.000 2.366 30 E HA 0.036 4.414 4.350 0.048 0.000 0.266 30 E C 0.610 177.133 176.600 -0.129 0.000 1.015 30 E CA 0.083 56.336 56.400 -0.246 0.000 0.906 30 E CB 0.445 29.999 29.700 -0.244 0.000 0.979 30 E HN 0.689 nan 8.360 nan 0.000 0.443 31 I N 2.194 122.690 120.570 -0.123 0.000 4.225 31 I HA 0.385 4.583 4.170 0.048 0.000 0.327 31 I C -0.925 175.221 176.117 0.049 0.000 1.422 31 I CA -0.648 60.643 61.300 -0.015 0.000 1.150 31 I CB 0.458 38.472 38.000 0.023 0.000 1.192 31 I HN 0.418 nan 8.210 nan 0.000 0.440 32 Y N 0.531 120.698 120.300 -0.222 0.000 2.522 32 Y HA 0.598 5.189 4.550 0.069 0.000 0.326 32 Y C -1.786 173.891 175.900 -0.371 0.000 1.198 32 Y CA -0.818 57.094 58.100 -0.313 0.000 1.112 32 Y CB 1.518 39.686 38.460 -0.486 0.000 1.342 32 Y HN 0.035 nan 8.280 nan 0.000 0.460 33 S N 3.601 118.636 115.700 -1.108 0.000 2.546 33 S HA 0.888 5.387 4.470 0.048 0.000 0.272 33 S C -1.499 172.566 174.600 -0.892 0.000 1.140 33 S CA 0.242 57.979 58.200 -0.773 0.000 0.920 33 S CB 1.017 63.982 63.200 -0.392 0.000 1.083 33 S HN 1.386 nan 8.310 nan 0.000 0.476 34 S N 2.408 117.776 115.700 -0.554 0.000 2.672 34 S HA 0.995 5.494 4.470 0.048 0.000 0.271 34 S C -0.087 174.446 174.600 -0.112 0.000 1.171 34 S CA -0.249 57.757 58.200 -0.322 0.000 0.817 34 S CB 0.786 63.833 63.200 -0.255 0.000 1.150 34 S HN 2.275 nan 8.310 nan 0.000 0.478 35 G N -0.071 108.712 108.800 -0.028 0.000 2.592 35 G HA2 0.361 4.350 3.960 0.048 0.000 0.685 35 G HA3 0.361 4.350 3.960 0.048 0.000 0.685 35 G C -1.945 172.983 174.900 0.047 0.000 1.278 35 G CA -0.164 44.951 45.100 0.025 0.000 0.822 35 G HN 1.113 nan 8.290 nan 0.000 0.652 36 D N 0.481 120.934 120.400 0.088 0.000 2.333 36 D HA 0.205 4.873 4.640 0.048 0.000 0.225 36 D C 0.902 177.274 176.300 0.121 0.000 1.345 36 D CA -0.568 53.495 54.000 0.104 0.000 0.971 36 D CB 1.314 42.213 40.800 0.164 0.000 1.451 36 D HN 0.510 nan 8.370 nan 0.000 0.561 37 K N 1.153 121.599 120.400 0.076 0.000 2.103 37 K HA -0.151 4.197 4.320 0.048 0.000 0.207 37 K C 1.619 178.271 176.600 0.087 0.000 1.048 37 K CA 2.043 58.372 56.287 0.070 0.000 0.930 37 K CB 0.107 32.635 32.500 0.046 0.000 0.716 37 K HN 0.494 nan 8.250 nan 0.000 0.444 38 T N -1.854 112.748 114.554 0.080 0.000 3.007 38 T HA -0.120 4.259 4.350 0.048 0.000 0.270 38 T C 1.349 176.145 174.700 0.161 0.000 1.107 38 T CA 0.587 62.731 62.100 0.073 0.000 1.118 38 T CB -0.146 68.730 68.868 0.012 0.000 0.889 38 T HN 0.121 nan 8.240 nan 0.000 0.506 39 F N 1.586 121.539 119.950 0.004 0.000 2.695 39 F HA 0.482 5.034 4.527 0.042 0.000 0.303 39 F C 1.021 176.827 175.800 0.011 0.000 1.091 39 F CA -1.578 56.426 58.000 0.006 0.000 1.300 39 F CB -0.470 38.533 39.000 0.005 0.000 1.071 39 F HN 0.176 nan 8.300 nan 0.000 0.578 40 S N 1.146 116.944 115.700 0.162 0.000 3.682 40 S HA -0.191 4.308 4.470 0.048 0.000 0.354 40 S C -0.256 174.355 174.600 0.018 0.000 1.034 40 S CA 0.339 58.577 58.200 0.063 0.000 1.084 40 S CB -1.911 61.309 63.200 0.033 0.000 0.903 40 S HN 0.257 nan 8.310 nan 0.000 0.470 41 L N 1.986 123.239 121.223 0.049 0.000 2.343 41 L HA 0.422 4.790 4.340 0.048 0.000 0.278 41 L C 0.757 177.656 176.870 0.049 0.000 0.996 41 L CA -0.605 54.249 54.840 0.025 0.000 0.831 41 L CB 1.845 43.918 42.059 0.023 0.000 1.232 41 L HN 0.383 nan 8.230 nan 0.000 0.413 42 S N 2.222 117.949 115.700 0.045 0.000 2.573 42 S HA 0.208 4.706 4.470 0.048 0.000 0.277 42 S C 0.008 174.645 174.600 0.062 0.000 1.346 42 S CA -0.648 57.585 58.200 0.055 0.000 1.034 42 S CB 0.779 64.015 63.200 0.059 0.000 0.879 42 S HN 0.480 nan 8.310 nan 0.000 0.528 43 K N 1.130 121.567 120.400 0.061 0.000 2.258 43 K HA 0.310 4.659 4.320 0.048 0.000 0.264 43 K C 0.159 176.811 176.600 0.086 0.000 1.007 43 K CA -0.041 56.279 56.287 0.055 0.000 0.941 43 K CB 0.412 32.944 32.500 0.053 0.000 0.966 43 K HN 0.815 nan 8.250 nan 0.000 0.480 44 E N 1.620 121.862 120.200 0.071 0.000 2.363 44 E HA 0.250 4.629 4.350 0.048 0.000 0.281 44 E C -1.740 174.903 176.600 0.072 0.000 0.953 44 E CA -0.707 55.776 56.400 0.140 0.000 0.778 44 E CB 1.496 31.315 29.700 0.199 0.000 1.220 44 E HN 0.377 nan 8.360 nan 0.000 0.431 45 K N 2.890 123.412 120.400 0.203 0.000 2.477 45 K HA 0.485 4.834 4.320 0.048 0.000 0.255 45 K C -1.260 175.596 176.600 0.426 0.000 0.952 45 K CA -0.684 55.655 56.287 0.087 0.000 0.826 45 K CB 1.791 34.298 32.500 0.011 0.000 1.331 45 K HN 0.349 nan 8.250 nan 0.000 0.437 46 F N 1.795 121.786 119.950 0.069 0.000 2.480 46 F HA 0.537 5.097 4.527 0.056 0.000 0.329 46 F C -0.306 175.409 175.800 -0.140 0.000 1.091 46 F CA -1.094 57.025 58.000 0.199 0.000 0.972 46 F CB 1.228 40.390 39.000 0.271 0.000 1.150 46 F HN 0.289 nan 8.300 nan 0.000 0.467 47 F N 2.095 122.301 119.950 0.426 0.000 2.603 47 F HA 0.573 5.106 4.527 0.009 0.000 0.317 47 F C -0.727 175.209 175.800 0.227 0.000 1.066 47 F CA -0.866 57.288 58.000 0.257 0.000 0.941 47 F CB 1.981 41.089 39.000 0.180 0.000 1.291 47 F HN 0.139 nan 8.300 nan 0.000 0.472 48 L N 3.424 124.853 121.223 0.345 0.000 2.325 48 L HA 0.582 4.950 4.340 0.048 0.000 0.281 48 L C -1.074 175.920 176.870 0.207 0.000 1.004 48 L CA -0.440 54.541 54.840 0.235 0.000 0.823 48 L CB 1.599 43.744 42.059 0.143 0.000 1.236 48 L HN 0.514 nan 8.230 nan 0.000 0.415 49 I N 4.206 124.888 120.570 0.186 0.000 2.448 49 I HA 0.304 4.502 4.170 0.048 0.000 0.281 49 I C 0.638 176.860 176.117 0.174 0.000 1.027 49 I CA -0.499 60.885 61.300 0.140 0.000 1.111 49 I CB 1.736 39.760 38.000 0.040 0.000 1.236 49 I HN 0.821 nan 8.210 nan 0.000 0.452 50 A N 4.650 127.558 122.820 0.146 0.000 2.640 50 A HA -0.122 4.227 4.320 0.048 0.000 0.300 50 A C 1.462 179.126 177.584 0.134 0.000 1.499 50 A CA 1.054 53.175 52.037 0.139 0.000 0.759 50 A CB -1.791 17.311 19.000 0.170 0.000 1.048 50 A HN 1.804 nan 8.150 nan 0.000 0.450 51 G N -2.708 106.165 108.800 0.122 0.000 2.184 51 G HA2 -0.239 3.750 3.960 0.048 0.000 0.264 51 G HA3 -0.239 3.750 3.960 0.048 0.000 0.264 51 G C 0.123 175.109 174.900 0.144 0.000 0.975 51 G CA 0.531 45.697 45.100 0.111 0.000 0.642 51 G HN 1.522 nan 8.290 nan 0.000 0.536 52 L N -0.140 121.193 121.223 0.183 0.000 2.265 52 L HA 0.425 4.794 4.340 0.048 0.000 0.288 52 L C 0.612 177.656 176.870 0.291 0.000 1.058 52 L CA -1.141 53.827 54.840 0.215 0.000 0.809 52 L CB 0.705 42.902 42.059 0.230 0.000 1.179 52 L HN 0.210 nan 8.230 nan 0.000 0.429 53 W N 6.769 128.110 121.300 0.067 0.000 2.419 53 W HA 0.317 5.000 4.660 0.039 0.000 0.312 53 W C -0.923 175.639 176.519 0.071 0.000 1.323 53 W CA -0.808 56.562 57.345 0.042 0.000 1.293 53 W CB 0.251 29.697 29.460 -0.024 0.000 1.324 53 W HN 0.191 nan 8.180 nan 0.000 0.512 54 I N 7.927 128.765 120.570 0.447 0.000 2.404 54 I HA 0.175 4.374 4.170 0.048 0.000 0.293 54 I C -0.097 176.201 176.117 0.302 0.000 0.992 54 I CA -1.140 60.314 61.300 0.257 0.000 1.149 54 I CB 0.632 38.792 38.000 0.266 0.000 1.315 54 I HN 0.383 nan 8.210 nan 0.000 0.446 55 C N 8.031 127.395 119.300 0.107 0.000 2.319 55 C HA 0.668 5.156 4.460 0.048 0.000 0.323 55 C C -0.406 174.743 174.990 0.266 0.000 1.277 55 C CA -0.412 58.728 59.018 0.203 0.000 1.517 55 C CB -0.041 27.636 27.740 -0.104 0.000 2.206 55 C HN 0.556 nan 8.230 nan 0.000 0.486 56 I N 7.065 127.878 120.570 0.405 0.000 2.406 56 I HA 0.449 4.647 4.170 0.048 0.000 0.290 56 I C -0.065 176.224 176.117 0.286 0.000 0.999 56 I CA -0.435 61.054 61.300 0.315 0.000 1.124 56 I CB 1.370 39.600 38.000 0.384 0.000 1.289 56 I HN 0.695 nan 8.210 nan 0.000 0.441 57 M N 4.633 124.359 119.600 0.210 0.000 2.383 57 M HA 0.374 4.883 4.480 0.048 0.000 0.325 57 M C -0.089 176.302 176.300 0.151 0.000 1.092 57 M CA -0.552 54.855 55.300 0.177 0.000 0.961 57 M CB 2.657 35.348 32.600 0.151 0.000 1.672 57 M HN 0.446 nan 8.290 nan 0.000 0.438 58 E N 1.329 121.607 120.200 0.131 0.000 2.259 58 E HA 0.638 5.017 4.350 0.048 0.000 0.281 58 E C -0.460 176.195 176.600 0.091 0.000 1.027 58 E CA -0.187 56.279 56.400 0.111 0.000 0.838 58 E CB 1.073 30.830 29.700 0.095 0.000 1.066 58 E HN 0.841 nan 8.360 nan 0.000 0.401 59 G N 2.683 111.534 108.800 0.085 0.000 2.495 59 G HA2 0.067 4.055 3.960 0.048 0.000 0.294 59 G HA3 0.067 4.055 3.960 0.048 0.000 0.294 59 G C -0.577 174.358 174.900 0.059 0.000 1.397 59 G CA -0.524 44.617 45.100 0.068 0.000 0.790 59 G HN 0.525 nan 8.290 nan 0.000 0.486 60 D N 0.032 120.459 120.400 0.045 0.000 2.360 60 D HA 0.125 4.794 4.640 0.048 0.000 0.210 60 D C 1.017 177.335 176.300 0.029 0.000 1.047 60 D CA 0.405 54.426 54.000 0.035 0.000 0.854 60 D CB 0.496 41.312 40.800 0.026 0.000 0.936 60 D HN 0.190 nan 8.370 nan 0.000 0.514 61 S N 1.222 116.942 115.700 0.034 0.000 2.515 61 S HA 0.121 4.620 4.470 0.048 0.000 0.285 61 S C 0.622 175.233 174.600 0.018 0.000 1.265 61 S CA -0.117 58.098 58.200 0.025 0.000 1.079 61 S CB 0.476 63.695 63.200 0.031 0.000 0.877 61 S HN 0.140 nan 8.310 nan 0.000 0.493 62 L N 3.113 124.335 121.223 -0.001 0.000 2.350 62 L HA 0.385 4.754 4.340 0.048 0.000 0.275 62 L C 0.388 177.230 176.870 -0.047 0.000 1.099 62 L CA -0.704 54.121 54.840 -0.025 0.000 0.808 62 L CB 0.630 42.673 42.059 -0.026 0.000 1.149 62 L HN 0.487 nan 8.230 nan 0.000 0.442 63 Q N 3.061 122.800 119.800 -0.101 0.000 2.322 63 Q HA 0.155 4.524 4.340 0.048 0.000 0.256 63 Q C -0.678 175.257 176.000 -0.109 0.000 0.960 63 Q CA -0.355 55.367 55.803 -0.136 0.000 0.934 63 Q CB 0.885 29.422 28.738 -0.335 0.000 1.200 63 Q HN 0.516 nan 8.270 nan 0.000 0.435 64 E N 3.013 123.174 120.200 -0.065 0.000 2.373 64 E HA 0.107 4.486 4.350 0.048 0.000 0.267 64 E C -0.588 175.987 176.600 -0.042 0.000 1.032 64 E CA -0.635 55.736 56.400 -0.049 0.000 0.889 64 E CB 0.826 30.509 29.700 -0.028 0.000 0.984 64 E HN 0.492 nan 8.360 nan 0.000 0.425 65 R N 2.138 122.615 120.500 -0.038 0.000 2.316 65 R HA 0.110 4.479 4.340 0.048 0.000 0.314 65 R C -0.578 175.745 176.300 0.039 0.000 1.069 65 R CA 0.484 56.582 56.100 -0.004 0.000 0.959 65 R CB 0.383 30.656 30.300 -0.045 0.000 0.987 65 R HN 0.838 nan 8.270 nan 0.000 0.446 66 T N 0.400 115.001 114.554 0.079 0.000 2.681 66 T HA 0.116 4.494 4.350 0.048 0.000 0.296 66 T C -0.217 174.587 174.700 0.172 0.000 1.157 66 T CA -0.729 61.433 62.100 0.103 0.000 1.025 66 T CB 0.673 69.583 68.868 0.070 0.000 1.441 66 T HN 0.502 nan 8.240 nan 0.000 0.504 67 Y N 1.017 121.330 120.300 0.022 0.000 2.490 67 Y HA 0.377 4.956 4.550 0.049 0.000 0.281 67 Y C 0.913 176.915 175.900 0.170 0.000 1.174 67 Y CA -0.782 57.344 58.100 0.044 0.000 1.295 67 Y CB -0.335 38.137 38.460 0.020 0.000 1.062 67 Y HN 0.525 nan 8.280 nan 0.000 0.522 68 N N 2.797 121.558 118.700 0.101 0.000 2.447 68 N HA 0.006 4.774 4.740 0.048 0.000 0.263 68 N C -0.484 175.024 175.510 -0.004 0.000 1.226 68 N CA 0.948 54.002 53.050 0.008 0.000 0.906 68 N CB 0.088 38.570 38.487 -0.008 0.000 1.060 68 N HN 0.511 nan 8.380 nan 0.000 0.468 69 H N -0.338 118.580 119.070 -0.253 0.000 2.917 69 H HA 0.381 4.965 4.556 0.047 0.000 0.299 69 H C -1.551 173.615 175.328 -0.270 0.000 1.418 69 H CA -0.720 55.153 56.048 -0.291 0.000 1.138 69 H CB 0.263 29.815 29.762 -0.351 0.000 1.830 69 H HN 0.125 nan 8.280 nan 0.000 0.514 70 I N 1.285 121.698 120.570 -0.262 0.000 2.441 70 I HA 0.627 4.826 4.170 0.048 0.000 0.295 70 I C 0.149 176.157 176.117 -0.182 0.000 0.994 70 I CA -0.448 60.653 61.300 -0.332 0.000 1.144 70 I CB 1.741 39.550 38.000 -0.318 0.000 1.314 70 I HN 0.771 nan 8.210 nan 0.000 0.445 71 A N 5.682 128.316 122.820 -0.309 0.000 2.331 71 A HA 0.855 5.204 4.320 0.048 0.000 0.320 71 A C -1.159 176.290 177.584 -0.225 0.000 1.138 71 A CA -0.356 51.622 52.037 -0.098 0.000 0.790 71 A CB 0.384 19.340 19.000 -0.073 0.000 1.206 71 A HN 0.437 nan 8.150 nan 0.000 0.470 72 F N 0.538 120.553 119.950 0.109 0.000 2.470 72 F HA 0.438 4.995 4.527 0.050 0.000 0.329 72 F C 0.835 176.665 175.800 0.051 0.000 1.072 72 F CA -0.258 57.800 58.000 0.097 0.000 0.989 72 F CB 1.657 40.763 39.000 0.175 0.000 1.193 72 F HN 0.557 nan 8.300 nan 0.000 0.481 73 Q N 3.423 123.338 119.800 0.192 0.000 2.261 73 Q HA 0.643 5.012 4.340 0.048 0.000 0.252 73 Q C -0.492 175.523 176.000 0.025 0.000 0.915 73 Q CA -0.436 55.418 55.803 0.086 0.000 0.915 73 Q CB 1.908 30.682 28.738 0.060 0.000 1.204 73 Q HN 0.643 nan 8.270 nan 0.000 0.421 74 I N -2.279 118.261 120.570 -0.050 0.000 3.264 74 I HA 0.453 4.651 4.170 0.048 0.000 0.315 74 I C -1.076 175.009 176.117 -0.054 0.000 1.154 74 I CA -1.470 59.774 61.300 -0.094 0.000 0.962 74 I CB 2.012 39.847 38.000 -0.274 0.000 1.265 74 I HN 0.272 nan 8.210 nan 0.000 0.463 75 Q N 1.330 121.123 119.800 -0.010 0.000 2.222 75 Q HA 0.418 4.787 4.340 0.048 0.000 0.252 75 Q C 0.770 176.765 176.000 -0.010 0.000 0.926 75 Q CA -0.571 55.227 55.803 -0.008 0.000 0.899 75 Q CB 1.751 30.499 28.738 0.017 0.000 1.250 75 Q HN 0.810 nan 8.270 nan 0.000 0.441 76 S N 1.885 117.569 115.700 -0.027 0.000 2.380 76 S HA -0.232 4.266 4.470 0.048 0.000 0.229 76 S C 1.154 175.755 174.600 0.001 0.000 1.043 76 S CA 2.056 60.242 58.200 -0.022 0.000 1.038 76 S CB 0.032 63.218 63.200 -0.024 0.000 0.872 76 S HN 0.604 nan 8.310 nan 0.000 0.456 77 E N 1.124 121.328 120.200 0.007 0.000 2.401 77 E HA -0.082 4.297 4.350 0.048 0.000 0.199 77 E C 1.603 178.218 176.600 0.024 0.000 1.023 77 E CA 0.751 57.158 56.400 0.011 0.000 0.859 77 E CB -0.172 29.532 29.700 0.007 0.000 0.780 77 E HN 0.601 nan 8.360 nan 0.000 0.523 78 E N -0.116 120.117 120.200 0.055 0.000 2.452 78 E HA 0.021 4.400 4.350 0.048 0.000 0.197 78 E C 1.637 178.340 176.600 0.172 0.000 1.022 78 E CA 0.033 56.504 56.400 0.119 0.000 0.890 78 E CB 0.381 30.222 29.700 0.234 0.000 0.918 78 E HN 0.050 nan 8.360 nan 0.000 0.496 79 V N 2.243 122.215 119.914 0.096 0.000 2.231 79 V HA -0.339 3.810 4.120 0.048 0.000 0.250 79 V C 1.811 177.943 176.094 0.063 0.000 1.058 79 V CA 2.183 64.528 62.300 0.075 0.000 1.022 79 V CB -0.440 31.399 31.823 0.027 0.000 0.640 79 V HN 0.274 nan 8.190 nan 0.000 0.445 80 D N -0.590 119.827 120.400 0.029 0.000 2.133 80 D HA -0.201 4.468 4.640 0.048 0.000 0.195 80 D C 2.254 178.542 176.300 -0.021 0.000 0.997 80 D CA 1.486 55.489 54.000 0.004 0.000 0.840 80 D CB -0.268 40.529 40.800 -0.004 0.000 0.947 80 D HN 0.476 nan 8.370 nan 0.000 0.452 81 E N 0.333 120.509 120.200 -0.040 0.000 2.051 81 E HA -0.178 4.201 4.350 0.048 0.000 0.192 81 E C 2.209 178.699 176.600 -0.183 0.000 0.991 81 E CA 0.901 57.226 56.400 -0.124 0.000 0.799 81 E CB -0.391 29.203 29.700 -0.177 0.000 0.748 81 E HN 0.418 nan 8.360 nan 0.000 0.449 82 Y N 1.041 121.256 120.300 -0.143 0.000 2.165 82 Y HA -0.200 4.378 4.550 0.045 0.000 0.286 82 Y C 2.723 178.479 175.900 -0.239 0.000 1.155 82 Y CA 2.008 59.979 58.100 -0.216 0.000 1.164 82 Y CB -0.439 37.887 38.460 -0.224 0.000 0.978 82 Y HN 0.093 nan 8.280 nan 0.000 0.513 83 T N -0.525 114.018 114.554 -0.017 0.000 2.720 83 T HA -0.215 4.164 4.350 0.048 0.000 0.268 83 T C 1.814 176.464 174.700 -0.083 0.000 1.037 83 T CA 1.568 63.633 62.100 -0.058 0.000 1.144 83 T CB -0.169 68.691 68.868 -0.014 0.000 0.864 83 T HN 0.271 nan 8.240 nan 0.000 0.444 84 E N 1.085 121.234 120.200 -0.084 0.000 2.107 84 E HA -0.048 4.331 4.350 0.048 0.000 0.191 84 E C 2.346 178.878 176.600 -0.113 0.000 0.982 84 E CA 0.819 57.170 56.400 -0.083 0.000 0.809 84 E CB -0.121 29.533 29.700 -0.076 0.000 0.756 84 E HN 0.385 nan 8.360 nan 0.000 0.459 85 R N 0.214 120.615 120.500 -0.165 0.000 2.073 85 R HA -0.055 4.313 4.340 0.048 0.000 0.234 85 R C 2.568 178.750 176.300 -0.197 0.000 1.134 85 R CA 1.442 57.423 56.100 -0.198 0.000 0.952 85 R CB -0.239 29.886 30.300 -0.293 0.000 0.850 85 R HN 0.154 nan 8.270 nan 0.000 0.433 86 I N 0.537 120.958 120.570 -0.248 0.000 2.202 86 I HA -0.239 3.960 4.170 0.048 0.000 0.242 86 I C 2.320 178.357 176.117 -0.133 0.000 1.091 86 I CA 1.094 62.219 61.300 -0.292 0.000 1.368 86 I CB -0.240 37.454 38.000 -0.510 0.000 1.058 86 I HN 0.114 nan 8.210 nan 0.000 0.410 87 K N 1.642 121.987 120.400 -0.093 0.000 2.103 87 K HA -0.143 4.205 4.320 0.048 0.000 0.207 87 K C 2.035 178.628 176.600 -0.012 0.000 1.048 87 K CA 1.713 57.984 56.287 -0.027 0.000 0.930 87 K CB -0.455 32.033 32.500 -0.019 0.000 0.716 87 K HN 0.298 nan 8.250 nan 0.000 0.444 88 A N 0.485 123.283 122.820 -0.036 0.000 1.940 88 A HA -0.117 4.232 4.320 0.048 0.000 0.219 88 A C 2.075 179.663 177.584 0.008 0.000 1.176 88 A CA 1.569 53.594 52.037 -0.020 0.000 0.631 88 A CB -0.652 18.321 19.000 -0.045 0.000 0.814 88 A HN 0.331 nan 8.150 nan 0.000 0.446 89 L N -1.355 119.874 121.223 0.009 0.000 2.465 89 L HA 0.048 4.417 4.340 0.048 0.000 0.224 89 L C 1.833 178.778 176.870 0.126 0.000 1.145 89 L CA 0.635 55.518 54.840 0.072 0.000 0.834 89 L CB -0.584 41.521 42.059 0.075 0.000 0.944 89 L HN 0.624 nan 8.230 nan 0.000 0.451 90 G N 0.523 109.380 108.800 0.095 0.000 2.148 90 G HA2 -0.265 3.724 3.960 0.048 0.000 0.254 90 G HA3 -0.265 3.724 3.960 0.048 0.000 0.254 90 G C 0.388 175.381 174.900 0.156 0.000 0.981 90 G CA 0.301 45.471 45.100 0.117 0.000 0.670 90 G HN 0.286 nan 8.290 nan 0.000 0.528 91 V N -2.026 117.985 119.914 0.162 0.000 3.083 91 V HA 0.723 4.872 4.120 0.048 0.000 0.306 91 V C 0.778 176.991 176.094 0.199 0.000 1.077 91 V CA -0.398 62.008 62.300 0.177 0.000 1.073 91 V CB 1.668 33.610 31.823 0.199 0.000 1.081 91 V HN 0.489 nan 8.190 nan 0.000 0.474 92 E N 2.830 123.171 120.200 0.235 0.000 2.351 92 E HA 0.319 4.698 4.350 0.048 0.000 0.266 92 E C -0.524 176.302 176.600 0.378 0.000 1.031 92 E CA -0.168 56.401 56.400 0.281 0.000 0.911 92 E CB 0.493 30.363 29.700 0.283 0.000 0.986 92 E HN 0.810 nan 8.360 nan 0.000 0.446 93 M N 4.781 124.552 119.600 0.286 0.000 2.263 93 M HA 0.339 4.848 4.480 0.048 0.000 0.295 93 M C -1.346 175.092 176.300 0.231 0.000 1.028 93 M CA -0.661 54.809 55.300 0.283 0.000 0.921 93 M CB 1.371 34.084 32.600 0.189 0.000 1.601 93 M HN 0.258 nan 8.290 nan 0.000 0.440 94 K N 5.169 125.717 120.400 0.246 0.000 2.237 94 K HA 0.394 4.743 4.320 0.048 0.000 0.270 94 K C -2.334 174.365 176.600 0.165 0.000 1.015 94 K CA -1.373 55.029 56.287 0.190 0.000 0.949 94 K CB 0.132 32.733 32.500 0.168 0.000 0.976 94 K HN 0.467 nan 8.250 nan 0.000 0.472 95 P HA -0.035 nan 4.420 nan 0.000 0.271 95 P C -0.611 176.759 177.300 0.117 0.000 1.216 95 P CA -0.037 63.124 63.100 0.101 0.000 0.771 95 P CB 0.646 32.389 31.700 0.073 0.000 0.864 96 E N 3.107 123.376 120.200 0.114 0.000 2.442 96 E HA -0.032 4.347 4.350 0.048 0.000 0.262 96 E C -0.059 176.604 176.600 0.105 0.000 1.004 96 E CA -0.303 56.175 56.400 0.129 0.000 0.928 96 E CB 0.497 30.258 29.700 0.101 0.000 0.937 96 E HN 0.233 nan 8.360 nan 0.000 0.446 97 R N 3.518 124.091 120.500 0.121 0.000 2.553 97 R HA 0.401 4.770 4.340 0.048 0.000 0.263 97 R C -1.961 174.385 176.300 0.076 0.000 1.066 97 R CA -1.872 54.279 56.100 0.086 0.000 1.135 97 R CB -0.146 30.206 30.300 0.087 0.000 1.148 97 R HN 0.617 nan 8.270 nan 0.000 0.558 98 P HA 0.173 nan 4.420 nan 0.000 0.275 98 P C -0.182 177.151 177.300 0.055 0.000 1.228 98 P CA -0.477 62.653 63.100 0.049 0.000 0.786 98 P CB 0.842 32.563 31.700 0.035 0.000 0.927 99 R N 1.011 121.541 120.500 0.051 0.000 2.705 99 R HA 0.144 4.513 4.340 0.048 0.000 0.264 99 R C -0.888 175.444 176.300 0.052 0.000 0.988 99 R CA 0.438 56.571 56.100 0.054 0.000 1.103 99 R CB 0.044 30.369 30.300 0.042 0.000 0.950 99 R HN 0.318 nan 8.270 nan 0.000 0.427 100 V N 2.178 122.128 119.914 0.060 0.000 2.668 100 V HA 0.250 4.399 4.120 0.048 0.000 0.304 100 V C -0.086 176.040 176.094 0.053 0.000 1.071 100 V CA -0.553 61.779 62.300 0.054 0.000 0.894 100 V CB 1.167 33.028 31.823 0.064 0.000 1.008 100 V HN 1.018 nan 8.190 nan 0.000 0.425 101 Q N 1.956 121.781 119.800 0.041 0.000 2.304 101 Q HA 0.404 4.773 4.340 0.048 0.000 0.315 101 Q C 1.579 177.605 176.000 0.043 0.000 1.075 101 Q CA 1.288 57.113 55.803 0.037 0.000 0.988 101 Q CB -0.334 28.421 28.738 0.028 0.000 1.146 101 Q HN 2.407 nan 8.270 nan 0.000 0.383 102 G N 1.171 109.997 108.800 0.044 0.000 2.417 102 G HA2 -0.253 3.736 3.960 0.048 0.000 0.233 102 G HA3 -0.253 3.736 3.960 0.048 0.000 0.233 102 G C 0.377 175.321 174.900 0.073 0.000 1.103 102 G CA 0.429 45.559 45.100 0.049 0.000 0.647 102 G HN 0.915 nan 8.290 nan 0.000 0.512 103 E N 0.832 121.085 120.200 0.089 0.000 2.319 103 E HA 0.533 4.911 4.350 0.048 0.000 0.268 103 E C 0.856 177.542 176.600 0.143 0.000 1.050 103 E CA -0.112 56.374 56.400 0.143 0.000 0.878 103 E CB 1.260 31.043 29.700 0.138 0.000 1.066 103 E HN 0.481 nan 8.360 nan 0.000 0.406 104 G N 1.175 110.100 108.800 0.207 0.000 2.671 104 G HA2 0.347 4.335 3.960 0.048 0.000 0.275 104 G HA3 0.347 4.335 3.960 0.048 0.000 0.275 104 G C -0.484 174.483 174.900 0.111 0.000 1.368 104 G CA -0.767 44.376 45.100 0.071 0.000 1.044 104 G HN 0.335 nan 8.290 nan 0.000 0.543 105 R N -0.543 119.971 120.500 0.022 0.000 2.539 105 R HA 0.509 4.878 4.340 0.048 0.000 0.275 105 R C -0.607 175.749 176.300 0.092 0.000 1.077 105 R CA 0.147 56.283 56.100 0.060 0.000 1.097 105 R CB 1.028 31.341 30.300 0.022 0.000 1.018 105 R HN 0.332 nan 8.270 nan 0.000 0.483 106 S N 1.690 117.460 115.700 0.117 0.000 2.546 106 S HA 0.521 5.019 4.470 0.048 0.000 0.274 106 S C -0.721 173.851 174.600 -0.045 0.000 1.121 106 S CA -0.713 57.505 58.200 0.029 0.000 0.887 106 S CB 1.561 64.751 63.200 -0.016 0.000 1.094 106 S HN 0.381 nan 8.310 nan 0.000 0.474 107 I N 2.667 123.156 120.570 -0.135 0.000 2.406 107 I HA 0.433 4.632 4.170 0.048 0.000 0.290 107 I C -1.504 174.584 176.117 -0.049 0.000 0.999 107 I CA -0.631 60.673 61.300 0.006 0.000 1.124 107 I CB 1.252 39.286 38.000 0.056 0.000 1.289 107 I HN 0.565 nan 8.210 nan 0.000 0.441 108 Y N 6.692 127.128 120.300 0.227 0.000 2.364 108 Y HA 0.663 5.241 4.550 0.047 0.000 0.340 108 Y C -0.214 175.813 175.900 0.212 0.000 0.975 108 Y CA -0.772 57.390 58.100 0.103 0.000 1.089 108 Y CB 1.560 39.997 38.460 -0.038 0.000 1.192 108 Y HN 0.468 nan 8.280 nan 0.000 0.454 109 F N -0.378 119.593 119.950 0.034 0.000 2.741 109 F HA 0.761 5.314 4.527 0.044 0.000 0.313 109 F C -2.213 173.578 175.800 -0.015 0.000 1.153 109 F CA -1.968 56.056 58.000 0.040 0.000 0.931 109 F CB 1.393 40.478 39.000 0.141 0.000 1.335 109 F HN 0.244 nan 8.300 nan 0.000 0.460 110 Y N 0.621 121.135 120.300 0.358 0.000 2.549 110 Y HA 0.425 5.002 4.550 0.045 0.000 0.339 110 Y C -0.011 175.958 175.900 0.116 0.000 1.053 110 Y CA -0.731 57.496 58.100 0.212 0.000 1.105 110 Y CB 1.283 39.792 38.460 0.082 0.000 1.258 110 Y HN 0.761 nan 8.280 nan 0.000 0.478 111 D N -0.154 120.288 120.400 0.071 0.000 2.496 111 D HA 0.080 4.749 4.640 0.048 0.000 0.283 111 D C 0.061 176.028 176.300 -0.555 0.000 1.214 111 D CA -0.305 53.161 54.000 -0.890 0.000 1.089 111 D CB 0.081 40.477 40.800 -0.675 0.000 1.141 111 D HN 0.435 nan 8.370 nan 0.000 0.580 112 F N -1.352 118.483 119.950 -0.192 0.000 2.773 112 F HA 0.237 4.793 4.527 0.048 0.000 0.304 112 F C 0.247 176.035 175.800 -0.021 0.000 1.129 112 F CA -0.215 57.750 58.000 -0.058 0.000 1.378 112 F CB -0.005 38.968 39.000 -0.044 0.000 1.095 112 F HN 0.052 nan 8.300 nan 0.000 0.565 113 D N -0.895 119.569 120.400 0.107 0.000 2.819 113 D HA 0.129 4.797 4.640 0.048 0.000 0.326 113 D C -0.086 176.092 176.300 -0.203 0.000 1.408 113 D CA -0.124 53.885 54.000 0.015 0.000 0.811 113 D CB -0.111 40.757 40.800 0.112 0.000 1.148 113 D HN -0.156 nan 8.370 nan 0.000 0.457 114 N N 0.508 119.132 118.700 -0.127 0.000 2.782 114 N HA -0.197 4.572 4.740 0.048 0.000 0.251 114 N C -1.194 174.260 175.510 -0.093 0.000 1.101 114 N CA 0.709 53.669 53.050 -0.150 0.000 0.764 114 N CB -1.619 36.748 38.487 -0.199 0.000 1.122 114 N HN 0.535 nan 8.380 nan 0.000 0.561 115 H N -0.184 118.946 119.070 0.101 0.000 2.652 115 H HA 0.393 4.977 4.556 0.047 0.000 0.298 115 H C 0.305 175.541 175.328 -0.153 0.000 1.076 115 H CA -0.768 55.227 56.048 -0.088 0.000 1.360 115 H CB 0.856 30.501 29.762 -0.195 0.000 1.421 115 H HN 0.117 nan 8.280 nan 0.000 0.464 116 L N 4.471 125.597 121.223 -0.161 0.000 2.331 116 L HA 0.343 4.712 4.340 0.048 0.000 0.278 116 L C -1.438 175.086 176.870 -0.576 0.000 1.106 116 L CA 0.152 54.720 54.840 -0.453 0.000 0.824 116 L CB -0.216 41.599 42.059 -0.405 0.000 1.142 116 L HN 0.429 nan 8.230 nan 0.000 0.443 117 F N 3.277 122.952 119.950 -0.457 0.000 2.546 117 F HA 0.545 5.101 4.527 0.047 0.000 0.320 117 F C 0.041 175.549 175.800 -0.487 0.000 1.076 117 F CA -0.587 57.183 58.000 -0.382 0.000 0.928 117 F CB 1.779 40.484 39.000 -0.492 0.000 1.189 117 F HN 0.469 nan 8.300 nan 0.000 0.465 118 E N 3.240 123.493 120.200 0.087 0.000 2.248 118 E HA 0.502 4.881 4.350 0.048 0.000 0.267 118 E C -1.750 174.948 176.600 0.164 0.000 0.877 118 E CA -0.604 55.754 56.400 -0.071 0.000 0.759 118 E CB 1.704 31.320 29.700 -0.141 0.000 1.182 118 E HN 0.609 nan 8.360 nan 0.000 0.418 119 L N 4.536 125.818 121.223 0.099 0.000 2.294 119 L HA 0.339 4.707 4.340 0.048 0.000 0.283 119 L C -0.593 176.298 176.870 0.035 0.000 1.015 119 L CA -0.737 54.158 54.840 0.092 0.000 0.831 119 L CB 0.953 42.988 42.059 -0.040 0.000 1.217 119 L HN 0.526 nan 8.230 nan 0.000 0.420 120 H N 2.521 121.567 119.070 -0.041 0.000 2.457 120 H HA 0.506 5.091 4.556 0.047 0.000 0.335 120 H C 0.105 175.416 175.328 -0.029 0.000 1.115 120 H CA -0.350 55.671 56.048 -0.046 0.000 1.219 120 H CB 2.122 31.868 29.762 -0.026 0.000 1.471 120 H HN 0.592 nan 8.280 nan 0.000 0.491 121 A N 3.636 126.158 122.820 -0.497 0.000 2.430 121 A HA 0.384 4.733 4.320 0.048 0.000 0.243 121 A C 1.082 178.369 177.584 -0.495 0.000 1.254 121 A CA 0.340 52.155 52.037 -0.370 0.000 0.914 121 A CB -0.189 18.699 19.000 -0.186 0.000 0.998 121 A HN 0.744 nan 8.150 nan 0.000 0.515 122 G N -0.653 107.484 108.800 -1.105 0.000 2.568 122 G HA2 0.528 4.517 3.960 0.048 0.000 0.293 122 G HA3 0.528 4.517 3.960 0.048 0.000 0.293 122 G C -0.100 174.723 174.900 -0.128 0.000 1.347 122 G CA 0.289 45.092 45.100 -0.494 0.000 1.039 122 G HN 0.598 nan 8.290 nan 0.000 0.523 123 T N -2.551 112.036 114.554 0.054 0.000 2.906 123 T HA 0.392 4.771 4.350 0.048 0.000 0.295 123 T C 0.937 175.695 174.700 0.096 0.000 1.075 123 T CA -0.575 61.570 62.100 0.075 0.000 1.005 123 T CB 1.705 70.590 68.868 0.028 0.000 1.136 123 T HN 0.476 nan 8.240 nan 0.000 0.498 124 L N 0.985 122.249 121.223 0.069 0.000 2.046 124 L HA 0.087 4.456 4.340 0.048 0.000 0.208 124 L C 2.498 179.390 176.870 0.036 0.000 1.077 124 L CA 2.055 56.923 54.840 0.046 0.000 0.747 124 L CB -0.928 41.145 42.059 0.024 0.000 0.896 124 L HN 0.980 nan 8.230 nan 0.000 0.432 125 E N -0.620 119.598 120.200 0.030 0.000 2.038 125 E HA -0.324 4.054 4.350 0.048 0.000 0.195 125 E C 2.078 178.694 176.600 0.026 0.000 1.000 125 E CA 1.511 57.925 56.400 0.022 0.000 0.803 125 E CB -0.076 29.634 29.700 0.017 0.000 0.750 125 E HN 0.588 nan 8.360 nan 0.000 0.448 126 E N 0.612 120.832 120.200 0.032 0.000 2.110 126 E HA -0.220 4.159 4.350 0.048 0.000 0.193 126 E C 2.020 178.644 176.600 0.041 0.000 0.988 126 E CA 1.406 57.826 56.400 0.033 0.000 0.804 126 E CB -0.176 29.545 29.700 0.035 0.000 0.745 126 E HN 0.035 nan 8.360 nan 0.000 0.458 127 R N 0.035 120.566 120.500 0.053 0.000 2.081 127 R HA -0.001 4.368 4.340 0.048 0.000 0.235 127 R C 2.258 178.578 176.300 0.033 0.000 1.131 127 R CA 1.593 57.723 56.100 0.051 0.000 0.960 127 R CB -0.611 29.724 30.300 0.059 0.000 0.856 127 R HN 0.328 nan 8.270 nan 0.000 0.436 128 L N 0.390 121.629 121.223 0.027 0.000 2.109 128 L HA -0.021 4.348 4.340 0.048 0.000 0.207 128 L C 1.666 178.546 176.870 0.016 0.000 1.086 128 L CA 0.724 55.575 54.840 0.018 0.000 0.760 128 L CB -0.586 41.481 42.059 0.014 0.000 0.910 128 L HN 0.207 nan 8.230 nan 0.000 0.437 129 K N 0.000 120.411 120.400 0.018 0.000 2.780 129 K HA 0.000 4.349 4.320 0.048 0.000 0.191 129 K CA 0.000 56.296 56.287 0.015 0.000 0.838 129 K CB 0.000 32.510 32.500 0.016 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543