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 3l50_1_B DATA FIRST_RESID 5 DATA SEQUENCE SMVCEVDPEL TEKLRKFRFR KETDNAAIIM KVDKDRQMVV LEEEFQNISP DATA SEQUENCE EELKMELPER QPRFVVYSYK YVHDDGRVSY PLCFIFSSPV GCKPEQQMMY DATA SEQUENCE AGSKNRLVQT AELTKVFEIR TTDDLTEAWL QEKLSF 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.002 0.000 1.055 5 S CA 0.000 58.202 58.200 0.003 0.000 1.107 5 S CB 0.000 63.200 63.200 0.001 0.000 0.593 6 M N 2.149 121.750 119.600 0.002 0.000 4.125 6 M HA 0.369 4.850 4.480 0.000 0.000 0.476 6 M C -1.578 174.719 176.300 -0.005 0.000 1.980 6 M CA -0.286 55.015 55.300 0.001 0.000 0.547 6 M CB 0.703 33.307 32.600 0.007 0.000 1.434 6 M HN 0.595 nan 8.290 nan 0.000 0.548 7 V N 1.005 120.914 119.914 -0.009 0.000 2.493 7 V HA -0.031 4.090 4.120 0.000 0.000 0.292 7 V C 0.240 176.320 176.094 -0.022 0.000 1.016 7 V CA -0.014 62.276 62.300 -0.016 0.000 1.097 7 V CB 0.522 32.335 31.823 -0.017 0.000 0.947 7 V HN 0.668 nan 8.190 nan 0.000 0.479 8 C N 5.940 125.221 119.300 -0.031 0.000 2.295 8 C HA 0.452 4.913 4.460 0.000 0.000 0.331 8 C C 0.609 175.570 174.990 -0.049 0.000 1.280 8 C CA -0.568 58.425 59.018 -0.041 0.000 1.746 8 C CB -0.209 27.499 27.740 -0.053 0.000 2.328 8 C HN 0.973 nan 8.230 nan 0.000 0.521 9 E N 1.712 121.886 120.200 -0.044 0.000 2.254 9 E HA 0.546 4.896 4.350 0.000 0.000 0.258 9 E C -1.012 175.559 176.600 -0.050 0.000 1.033 9 E CA -0.610 55.764 56.400 -0.044 0.000 0.893 9 E CB 1.359 31.040 29.700 -0.032 0.000 1.204 9 E HN 0.446 nan 8.360 nan 0.000 0.425 10 V N 1.581 121.466 119.914 -0.048 0.000 2.427 10 V HA 0.065 4.186 4.120 0.000 0.000 0.286 10 V C -0.284 175.793 176.094 -0.029 0.000 1.034 10 V CA -0.771 61.501 62.300 -0.045 0.000 0.893 10 V CB 1.370 33.161 31.823 -0.053 0.000 0.982 10 V HN 0.672 nan 8.190 nan 0.000 0.452 11 D N 6.341 126.727 120.400 -0.023 0.000 2.493 11 D HA 0.082 4.722 4.640 0.000 0.000 0.240 11 D C -1.589 174.704 176.300 -0.011 0.000 1.142 11 D CA -0.897 53.094 54.000 -0.015 0.000 0.872 11 D CB 1.532 42.326 40.800 -0.011 0.000 1.173 11 D HN 0.222 nan 8.370 nan 0.000 0.467 12 P HA -0.125 nan 4.420 nan 0.000 0.218 12 P C 0.910 178.211 177.300 0.001 0.000 1.149 12 P CA 0.837 63.935 63.100 -0.003 0.000 0.817 12 P CB 0.208 31.907 31.700 -0.002 0.000 0.785 13 E N -0.678 119.523 120.200 0.001 0.000 2.072 13 E HA -0.143 4.207 4.350 0.000 0.000 0.191 13 E C 1.908 178.511 176.600 0.003 0.000 0.985 13 E CA 0.822 57.224 56.400 0.004 0.000 0.801 13 E CB -0.999 28.702 29.700 0.001 0.000 0.750 13 E HN 0.190 nan 8.360 nan 0.000 0.452 14 L N 1.154 122.376 121.223 -0.002 0.000 2.056 14 L HA -0.112 4.228 4.340 0.000 0.000 0.207 14 L C 2.177 179.045 176.870 -0.002 0.000 1.078 14 L CA 1.843 56.679 54.840 -0.007 0.000 0.749 14 L CB -0.951 41.101 42.059 -0.011 0.000 0.901 14 L HN 0.021 nan 8.230 nan 0.000 0.433 15 T N -0.519 114.034 114.554 -0.002 0.000 2.665 15 T HA -0.272 4.078 4.350 0.000 0.000 0.268 15 T C 1.737 176.449 174.700 0.020 0.000 1.035 15 T CA 1.783 63.885 62.100 0.003 0.000 1.151 15 T CB -0.246 68.621 68.868 -0.002 0.000 0.862 15 T HN 0.519 nan 8.240 nan 0.000 0.438 16 E N 0.893 121.106 120.200 0.022 0.000 2.058 16 E HA -0.233 4.117 4.350 0.000 0.000 0.194 16 E C 2.276 178.906 176.600 0.050 0.000 0.997 16 E CA 1.392 57.814 56.400 0.036 0.000 0.801 16 E CB -0.100 29.617 29.700 0.028 0.000 0.746 16 E HN 0.443 nan 8.360 nan 0.000 0.450 17 K N 0.371 120.795 120.400 0.041 0.000 2.026 17 K HA -0.152 4.168 4.320 0.000 0.000 0.208 17 K C 2.321 178.971 176.600 0.083 0.000 1.048 17 K CA 1.278 57.598 56.287 0.055 0.000 0.929 17 K CB -0.137 32.374 32.500 0.018 0.000 0.713 17 K HN 0.166 nan 8.250 nan 0.000 0.439 18 L N 0.597 121.847 121.223 0.046 0.000 2.046 18 L HA -0.167 4.173 4.340 0.000 0.000 0.208 18 L C 2.717 179.639 176.870 0.087 0.000 1.077 18 L CA 1.350 56.227 54.840 0.062 0.000 0.747 18 L CB -0.408 41.664 42.059 0.022 0.000 0.896 18 L HN 0.186 nan 8.230 nan 0.000 0.432 19 R N -0.018 120.522 120.500 0.066 0.000 2.081 19 R HA -0.187 4.153 4.340 0.000 0.000 0.235 19 R C 2.354 178.720 176.300 0.109 0.000 1.131 19 R CA 1.337 57.480 56.100 0.072 0.000 0.960 19 R CB -0.242 30.115 30.300 0.095 0.000 0.856 19 R HN 0.304 nan 8.270 nan 0.000 0.436 20 K N 0.172 120.648 120.400 0.127 0.000 2.025 20 K HA -0.152 4.168 4.320 0.000 0.000 0.207 20 K C 1.931 178.611 176.600 0.134 0.000 1.049 20 K CA 1.221 57.591 56.287 0.139 0.000 0.933 20 K CB -0.170 32.403 32.500 0.121 0.000 0.714 20 K HN 0.001 nan 8.250 nan 0.000 0.438 21 F N 2.073 122.020 119.950 -0.005 0.000 2.126 21 F HA -0.236 4.293 4.527 0.003 0.000 0.299 21 F C 2.460 178.208 175.800 -0.087 0.000 1.096 21 F CA 1.898 59.886 58.000 -0.021 0.000 1.255 21 F CB -0.252 38.744 39.000 -0.007 0.000 0.997 21 F HN 0.027 nan 8.300 nan 0.000 0.479 22 R N 0.099 120.574 120.500 -0.040 0.000 2.133 22 R HA -0.223 4.117 4.340 0.000 0.000 0.247 22 R C 0.989 176.908 176.300 -0.635 0.000 1.151 22 R CA 2.069 57.922 56.100 -0.411 0.000 0.971 22 R CB -1.036 28.829 30.300 -0.725 0.000 0.866 22 R HN 0.300 nan 8.270 nan 0.000 0.447 23 F N 1.546 121.480 119.950 -0.027 0.000 2.772 23 F HA 0.304 4.830 4.527 -0.002 0.000 0.302 23 F C 0.092 175.833 175.800 -0.097 0.000 1.136 23 F CA -0.708 57.262 58.000 -0.051 0.000 1.322 23 F CB -0.238 38.749 39.000 -0.022 0.000 0.967 23 F HN -0.040 nan 8.300 nan 0.000 0.513 24 R N 0.428 120.870 120.500 -0.097 0.000 2.623 24 R HA 0.127 4.467 4.340 0.000 0.000 0.271 24 R C 0.435 176.653 176.300 -0.137 0.000 1.043 24 R CA -0.071 55.934 56.100 -0.158 0.000 1.083 24 R CB 0.629 30.700 30.300 -0.381 0.000 0.974 24 R HN -0.014 nan 8.270 nan 0.000 0.436 25 K N 1.777 122.110 120.400 -0.113 0.000 2.367 25 K HA 0.078 4.398 4.320 0.000 0.000 0.194 25 K C -0.282 176.208 176.600 -0.183 0.000 1.027 25 K CA 0.324 56.534 56.287 -0.129 0.000 1.075 25 K CB 0.325 32.777 32.500 -0.080 0.000 0.845 25 K HN 0.644 nan 8.250 nan 0.000 0.529 26 E N 0.688 120.784 120.200 -0.174 0.000 2.415 26 E HA -0.033 4.317 4.350 0.000 0.000 0.262 26 E C 1.126 177.567 176.600 -0.264 0.000 1.038 26 E CA 0.405 56.702 56.400 -0.171 0.000 0.921 26 E CB 0.755 30.388 29.700 -0.112 0.000 0.950 26 E HN 0.163 nan 8.360 nan 0.000 0.438 27 T N -2.027 112.376 114.554 -0.251 0.000 3.014 27 T HA 0.075 4.425 4.350 0.000 0.000 0.250 27 T C 0.289 174.967 174.700 -0.035 0.000 1.060 27 T CA -0.413 61.485 62.100 -0.337 0.000 1.040 27 T CB 0.203 68.856 68.868 -0.358 0.000 0.971 27 T HN 0.162 nan 8.240 nan 0.000 0.497 28 D N 3.159 123.556 120.400 -0.005 0.000 2.443 28 D HA 0.142 4.782 4.640 0.000 0.000 0.239 28 D C -0.045 176.312 176.300 0.095 0.000 1.136 28 D CA 0.034 54.074 54.000 0.067 0.000 0.879 28 D CB 0.313 41.158 40.800 0.076 0.000 1.195 28 D HN 0.131 nan 8.370 nan 0.000 0.443 29 N N 0.972 119.745 118.700 0.121 0.000 2.892 29 N HA 0.192 4.932 4.740 0.000 0.000 0.300 29 N C -0.509 175.153 175.510 0.253 0.000 1.211 29 N CA -0.070 53.046 53.050 0.111 0.000 1.158 29 N CB -0.199 38.381 38.487 0.154 0.000 1.455 29 N HN 0.315 nan 8.380 nan 0.000 0.524 30 A N 0.581 123.572 122.820 0.285 0.000 2.371 30 A HA 0.713 5.034 4.320 0.000 0.000 0.257 30 A C 0.143 178.055 177.584 0.546 0.000 1.089 30 A CA -0.515 51.783 52.037 0.436 0.000 0.794 30 A CB 0.553 19.869 19.000 0.527 0.000 1.029 30 A HN 0.436 nan 8.150 nan 0.000 0.488 31 A N 2.019 125.113 122.820 0.456 0.000 2.343 31 A HA 0.659 4.979 4.320 0.000 0.000 0.308 31 A C -0.641 177.022 177.584 0.132 0.000 1.092 31 A CA -0.388 51.868 52.037 0.364 0.000 0.751 31 A CB 0.651 19.860 19.000 0.349 0.000 1.203 31 A HN 0.710 nan 8.150 nan 0.000 0.452 32 I N 3.760 124.282 120.570 -0.080 0.000 2.328 32 I HA 0.301 4.471 4.170 0.000 0.000 0.287 32 I C -0.629 175.465 176.117 -0.038 0.000 1.012 32 I CA -0.125 61.086 61.300 -0.148 0.000 1.195 32 I CB 0.991 38.769 38.000 -0.372 0.000 1.350 32 I HN 0.505 nan 8.210 nan 0.000 0.464 33 I N 7.185 127.770 120.570 0.024 0.000 2.336 33 I HA 0.418 4.588 4.170 0.000 0.000 0.292 33 I C -0.205 175.945 176.117 0.055 0.000 0.991 33 I CA -0.298 61.035 61.300 0.056 0.000 1.227 33 I CB 1.361 39.424 38.000 0.106 0.000 1.366 33 I HN 0.477 nan 8.210 nan 0.000 0.466 34 M N 6.885 126.546 119.600 0.101 0.000 2.530 34 M HA 0.487 4.967 4.480 0.000 0.000 0.307 34 M C -0.734 175.696 176.300 0.216 0.000 1.161 34 M CA -0.635 54.748 55.300 0.139 0.000 0.903 34 M CB 2.647 35.345 32.600 0.163 0.000 1.711 34 M HN 0.465 nan 8.290 nan 0.000 0.451 35 K N 0.319 120.826 120.400 0.178 0.000 2.433 35 K HA 0.815 5.135 4.320 0.000 0.000 0.252 35 K C -1.482 175.154 176.600 0.061 0.000 1.015 35 K CA -0.999 55.418 56.287 0.217 0.000 0.860 35 K CB 1.757 34.366 32.500 0.181 0.000 1.359 35 K HN 0.426 nan 8.250 nan 0.000 0.452 36 V N 1.716 121.571 119.914 -0.098 0.000 2.465 36 V HA 0.097 4.217 4.120 0.000 0.000 0.279 36 V C -0.486 175.581 176.094 -0.045 0.000 1.045 36 V CA -0.377 61.794 62.300 -0.214 0.000 0.938 36 V CB 1.198 32.705 31.823 -0.527 0.000 0.986 36 V HN 0.814 nan 8.190 nan 0.000 0.467 37 D N 4.057 124.436 120.400 -0.035 0.000 2.359 37 D HA 0.121 4.761 4.640 0.000 0.000 0.230 37 D C 0.853 177.145 176.300 -0.013 0.000 1.118 37 D CA -0.239 53.756 54.000 -0.007 0.000 0.844 37 D CB 1.835 42.633 40.800 -0.005 0.000 1.059 37 D HN 0.313 nan 8.370 nan 0.000 0.493 38 K N 3.420 123.822 120.400 0.003 0.000 2.097 38 K HA -0.106 4.214 4.320 0.000 0.000 0.205 38 K C 1.444 178.045 176.600 0.002 0.000 1.050 38 K CA 2.016 58.306 56.287 0.005 0.000 0.938 38 K CB -0.439 32.075 32.500 0.024 0.000 0.718 38 K HN 0.758 nan 8.250 nan 0.000 0.442 39 D N -0.256 120.146 120.400 0.003 0.000 2.123 39 D HA -0.176 4.464 4.640 0.000 0.000 0.200 39 D C 1.858 178.156 176.300 -0.003 0.000 0.976 39 D CA 1.028 55.030 54.000 0.002 0.000 0.831 39 D CB -0.346 40.456 40.800 0.004 0.000 0.974 39 D HN 0.371 nan 8.370 nan 0.000 0.469 40 R N -0.105 120.391 120.500 -0.006 0.000 2.275 40 R HA 0.073 4.413 4.340 0.000 0.000 0.199 40 R C 0.477 176.769 176.300 -0.014 0.000 0.989 40 R CA 0.067 56.162 56.100 -0.009 0.000 1.016 40 R CB -0.124 30.170 30.300 -0.009 0.000 0.918 40 R HN 0.204 nan 8.270 nan 0.000 0.473 41 Q N 0.084 119.873 119.800 -0.018 0.000 2.460 41 Q HA -0.192 4.148 4.340 0.000 0.000 0.311 41 Q C -1.088 174.892 176.000 -0.033 0.000 1.396 41 Q CA 0.519 56.306 55.803 -0.026 0.000 0.838 41 Q CB -0.943 27.784 28.738 -0.019 0.000 1.140 41 Q HN 0.180 nan 8.270 nan 0.000 0.415 42 M N -0.099 119.477 119.600 -0.039 0.000 2.324 42 M HA 0.395 4.875 4.480 0.000 0.000 0.288 42 M C -1.198 175.075 176.300 -0.045 0.000 1.097 42 M CA -0.580 54.697 55.300 -0.038 0.000 0.928 42 M CB 2.065 34.650 32.600 -0.024 0.000 1.648 42 M HN -0.042 nan 8.290 nan 0.000 0.460 43 V N 5.306 125.193 119.914 -0.046 0.000 2.555 43 V HA 0.613 4.733 4.120 0.000 0.000 0.286 43 V C -0.268 175.821 176.094 -0.008 0.000 1.044 43 V CA -0.473 61.811 62.300 -0.027 0.000 1.026 43 V CB 0.579 32.385 31.823 -0.029 0.000 0.981 43 V HN 0.750 nan 8.190 nan 0.000 0.480 44 V N 3.179 123.100 119.914 0.011 0.000 3.040 44 V HA 0.691 4.811 4.120 0.000 0.000 0.312 44 V C -0.456 175.653 176.094 0.024 0.000 1.115 44 V CA -1.357 60.950 62.300 0.011 0.000 0.998 44 V CB 1.821 33.648 31.823 0.007 0.000 1.042 44 V HN 0.649 nan 8.190 nan 0.000 0.433 45 L N 1.777 123.004 121.223 0.008 0.000 2.525 45 L HA 0.270 4.610 4.340 0.000 0.000 0.278 45 L C 1.196 178.070 176.870 0.008 0.000 1.218 45 L CA 1.235 56.075 54.840 0.001 0.000 0.878 45 L CB 0.454 42.502 42.059 -0.019 0.000 1.127 45 L HN 1.081 nan 8.230 nan 0.000 0.492 46 E N 2.793 123.000 120.200 0.013 0.000 2.207 46 E HA 0.120 4.470 4.350 0.000 0.000 0.197 46 E C -0.522 176.061 176.600 -0.028 0.000 0.914 46 E CA 0.426 56.831 56.400 0.009 0.000 0.914 46 E CB 0.336 30.059 29.700 0.037 0.000 0.893 46 E HN 0.797 nan 8.360 nan 0.000 0.479 47 E N -0.129 120.044 120.200 -0.045 0.000 2.407 47 E HA 0.322 4.672 4.350 0.000 0.000 0.279 47 E C -1.287 175.216 176.600 -0.161 0.000 1.012 47 E CA -0.847 55.469 56.400 -0.141 0.000 0.800 47 E CB 1.637 31.213 29.700 -0.207 0.000 1.276 47 E HN 0.058 nan 8.360 nan 0.000 0.452 48 E N 1.713 121.746 120.200 -0.278 0.000 2.256 48 E HA 0.455 4.805 4.350 0.000 0.000 0.268 48 E C -1.796 174.601 176.600 -0.337 0.000 0.877 48 E CA -0.720 55.572 56.400 -0.180 0.000 0.757 48 E CB 1.333 30.977 29.700 -0.093 0.000 1.183 48 E HN 0.364 nan 8.360 nan 0.000 0.418 49 F N 2.645 122.631 119.950 0.060 0.000 2.469 49 F HA 0.201 4.727 4.527 -0.002 0.000 0.332 49 F C 1.259 177.135 175.800 0.126 0.000 1.103 49 F CA -0.564 57.486 58.000 0.084 0.000 0.979 49 F CB 1.878 40.930 39.000 0.086 0.000 1.137 49 F HN 0.520 nan 8.300 nan 0.000 0.463 50 Q N 1.806 121.764 119.800 0.264 0.000 2.096 50 Q HA -0.033 4.307 4.340 0.000 0.000 0.197 50 Q C -0.310 175.829 176.000 0.231 0.000 0.964 50 Q CA 1.496 57.425 55.803 0.211 0.000 0.838 50 Q CB 0.080 28.904 28.738 0.144 0.000 0.906 50 Q HN 0.601 nan 8.270 nan 0.000 0.444 51 N N -0.286 118.560 118.700 0.244 0.000 2.599 51 N HA 0.356 5.096 4.740 0.000 0.000 0.283 51 N C -2.102 173.529 175.510 0.201 0.000 1.160 51 N CA -0.240 52.935 53.050 0.208 0.000 0.869 51 N CB 0.848 39.424 38.487 0.148 0.000 1.448 51 N HN 0.241 nan 8.380 nan 0.000 0.535 52 I N 2.020 122.732 120.570 0.237 0.000 2.656 52 I HA 0.499 4.669 4.170 0.000 0.000 0.292 52 I C -0.053 176.198 176.117 0.223 0.000 1.144 52 I CA -0.537 60.845 61.300 0.137 0.000 1.038 52 I CB 1.763 39.750 38.000 -0.021 0.000 1.244 52 I HN 0.644 nan 8.210 nan 0.000 0.420 53 S N 6.053 121.828 115.700 0.124 0.000 2.624 53 S HA 0.437 4.907 4.470 0.000 0.000 0.263 53 S C -2.134 172.519 174.600 0.088 0.000 1.287 53 S CA -0.786 57.516 58.200 0.170 0.000 0.990 53 S CB 1.037 64.294 63.200 0.095 0.000 0.950 53 S HN 0.484 nan 8.310 nan 0.000 0.561 54 P HA -0.054 nan 4.420 nan 0.000 0.217 54 P C 1.432 178.671 177.300 -0.102 0.000 1.150 54 P CA 1.193 64.268 63.100 -0.041 0.000 0.832 54 P CB 0.034 31.748 31.700 0.023 0.000 0.787 55 E N 0.165 120.332 120.200 -0.055 0.000 2.072 55 E HA -0.209 4.141 4.350 0.000 0.000 0.191 55 E C 1.751 178.287 176.600 -0.107 0.000 0.985 55 E CA 1.074 57.429 56.400 -0.075 0.000 0.801 55 E CB -0.211 29.463 29.700 -0.043 0.000 0.750 55 E HN 0.244 nan 8.360 nan 0.000 0.452 56 E N 0.226 120.361 120.200 -0.107 0.000 2.110 56 E HA -0.195 4.155 4.350 0.000 0.000 0.193 56 E C 2.107 178.557 176.600 -0.251 0.000 0.988 56 E CA 0.880 57.184 56.400 -0.160 0.000 0.804 56 E CB -0.070 29.543 29.700 -0.145 0.000 0.745 56 E HN 0.211 nan 8.360 nan 0.000 0.458 57 L N 1.814 122.870 121.223 -0.277 0.000 2.056 57 L HA -0.180 4.160 4.340 0.000 0.000 0.207 57 L C 2.203 178.918 176.870 -0.258 0.000 1.078 57 L CA 1.870 56.507 54.840 -0.340 0.000 0.749 57 L CB -0.368 41.414 42.059 -0.461 0.000 0.901 57 L HN -0.086 nan 8.230 nan 0.000 0.433 58 K N -0.772 119.496 120.400 -0.220 0.000 2.074 58 K HA -0.236 4.084 4.320 0.000 0.000 0.209 58 K C 2.005 178.507 176.600 -0.164 0.000 1.048 58 K CA 2.231 58.404 56.287 -0.190 0.000 0.926 58 K CB -0.226 32.170 32.500 -0.173 0.000 0.713 58 K HN 0.391 nan 8.250 nan 0.000 0.444 59 M N 0.495 120.002 119.600 -0.154 0.000 2.229 59 M HA -0.097 4.383 4.480 0.000 0.000 0.264 59 M C 1.722 177.949 176.300 -0.122 0.000 1.063 59 M CA 1.138 56.362 55.300 -0.126 0.000 1.114 59 M CB 0.009 32.542 32.600 -0.111 0.000 1.387 59 M HN 0.086 nan 8.290 nan 0.000 0.420 60 E N 0.576 120.679 120.200 -0.162 0.000 2.216 60 E HA 0.096 4.447 4.350 0.000 0.000 0.192 60 E C 0.672 177.229 176.600 -0.072 0.000 0.988 60 E CA 0.455 56.780 56.400 -0.125 0.000 0.834 60 E CB -0.097 29.463 29.700 -0.233 0.000 0.772 60 E HN 0.461 nan 8.360 nan 0.000 0.479 61 L N 3.254 124.414 121.223 -0.105 0.000 2.426 61 L HA 0.123 4.464 4.340 0.000 0.000 0.271 61 L C -1.973 174.842 176.870 -0.093 0.000 1.169 61 L CA -1.738 53.045 54.840 -0.095 0.000 0.836 61 L CB 0.118 42.098 42.059 -0.131 0.000 1.112 61 L HN -0.127 nan 8.230 nan 0.000 0.465 62 P HA 0.059 nan 4.420 nan 0.000 0.271 62 P C -0.201 177.031 177.300 -0.114 0.000 1.216 62 P CA -0.143 62.905 63.100 -0.086 0.000 0.776 62 P CB 0.653 32.305 31.700 -0.080 0.000 0.881 63 E N 1.142 121.281 120.200 -0.102 0.000 2.285 63 E HA -0.066 4.284 4.350 0.000 0.000 0.194 63 E C 0.870 177.398 176.600 -0.119 0.000 0.997 63 E CA 0.669 57.001 56.400 -0.112 0.000 0.845 63 E CB 0.143 29.788 29.700 -0.092 0.000 0.782 63 E HN 0.163 nan 8.360 nan 0.000 0.491 64 R N 0.173 120.607 120.500 -0.110 0.000 2.600 64 R HA 0.261 4.601 4.340 0.000 0.000 0.392 64 R C -0.472 175.756 176.300 -0.120 0.000 1.032 64 R CA 0.053 56.089 56.100 -0.106 0.000 1.139 64 R CB 0.608 30.862 30.300 -0.077 0.000 1.400 64 R HN 0.179 nan 8.270 nan 0.000 0.566 65 Q N 0.019 119.727 119.800 -0.153 0.000 2.389 65 Q HA 0.488 4.828 4.340 0.000 0.000 0.277 65 Q C -2.873 172.936 176.000 -0.318 0.000 1.082 65 Q CA -2.472 53.212 55.803 -0.198 0.000 0.810 65 Q CB 2.970 31.625 28.738 -0.138 0.000 1.374 65 Q HN 0.049 nan 8.270 nan 0.000 0.422 66 P HA 0.237 nan 4.420 nan 0.000 0.274 66 P C -0.947 175.891 177.300 -0.769 0.000 1.231 66 P CA -0.358 62.289 63.100 -0.756 0.000 0.790 66 P CB 0.758 31.762 31.700 -1.159 0.000 0.951 67 R N 1.150 121.376 120.500 -0.456 0.000 2.774 67 R HA 0.544 4.884 4.340 0.000 0.000 0.272 67 R C -0.890 175.325 176.300 -0.143 0.000 1.000 67 R CA -0.734 55.254 56.100 -0.185 0.000 0.906 67 R CB 0.925 31.177 30.300 -0.080 0.000 1.227 67 R HN 0.358 nan 8.270 nan 0.000 0.468 68 F N 0.147 120.207 119.950 0.183 0.000 2.425 68 F HA 0.591 5.118 4.527 -0.000 0.000 0.331 68 F C 0.318 176.025 175.800 -0.154 0.000 1.085 68 F CA -0.770 57.202 58.000 -0.045 0.000 1.028 68 F CB 1.545 40.478 39.000 -0.112 0.000 1.177 68 F HN -0.053 nan 8.300 nan 0.000 0.487 69 V N 2.846 122.691 119.914 -0.116 0.000 2.638 69 V HA 0.492 4.612 4.120 0.000 0.000 0.306 69 V C -0.807 175.192 176.094 -0.159 0.000 1.052 69 V CA -0.909 61.335 62.300 -0.093 0.000 0.885 69 V CB 1.900 33.709 31.823 -0.023 0.000 0.999 69 V HN 0.485 nan 8.190 nan 0.000 0.424 70 V N 4.679 124.553 119.914 -0.066 0.000 2.370 70 V HA 0.467 4.587 4.120 0.000 0.000 0.283 70 V C -1.069 175.141 176.094 0.193 0.000 1.023 70 V CA -0.538 61.788 62.300 0.044 0.000 0.857 70 V CB 1.386 33.212 31.823 0.004 0.000 0.985 70 V HN 0.786 nan 8.190 nan 0.000 0.443 71 Y N 3.726 124.127 120.300 0.169 0.000 2.391 71 Y HA 0.555 5.106 4.550 0.002 0.000 0.341 71 Y C 0.150 176.257 175.900 0.345 0.000 0.965 71 Y CA -0.848 57.401 58.100 0.249 0.000 1.067 71 Y CB 2.163 40.744 38.460 0.202 0.000 1.199 71 Y HN 0.544 nan 8.280 nan 0.000 0.450 72 S N 6.429 122.143 115.700 0.023 0.000 2.439 72 S HA 0.289 4.759 4.470 0.000 0.000 0.282 72 S C -1.492 172.847 174.600 -0.436 0.000 1.170 72 S CA -0.231 57.919 58.200 -0.085 0.000 1.054 72 S CB -0.295 62.916 63.200 0.018 0.000 0.956 72 S HN 0.556 nan 8.310 nan 0.000 0.490 73 Y N 5.449 125.539 120.300 -0.350 0.000 2.345 73 Y HA 0.406 4.958 4.550 0.004 0.000 0.331 73 Y C -0.126 175.709 175.900 -0.108 0.000 0.959 73 Y CA -1.053 56.860 58.100 -0.313 0.000 1.204 73 Y CB 0.733 39.101 38.460 -0.154 0.000 1.135 73 Y HN 0.640 nan 8.280 nan 0.000 0.477 74 K N 7.179 127.199 120.400 -0.633 0.000 2.402 74 K HA 0.042 4.362 4.320 0.000 0.000 0.285 74 K C -1.616 174.358 176.600 -1.044 0.000 1.054 74 K CA -0.034 55.804 56.287 -0.748 0.000 1.001 74 K CB 0.105 32.359 32.500 -0.411 0.000 0.946 74 K HN 0.899 nan 8.250 nan 0.000 0.473 75 Y N 5.424 125.173 120.300 -0.919 0.000 2.478 75 Y HA 0.231 4.780 4.550 -0.001 0.000 0.329 75 Y C -0.826 174.747 175.900 -0.545 0.000 0.967 75 Y CA -1.380 56.308 58.100 -0.686 0.000 1.255 75 Y CB 0.940 39.170 38.460 -0.384 0.000 1.103 75 Y HN 0.216 nan 8.280 nan 0.000 0.497 76 V N 6.517 126.373 119.914 -0.096 0.000 2.427 76 V HA 0.088 4.208 4.120 0.000 0.000 0.268 76 V C 0.390 176.433 176.094 -0.086 0.000 1.046 76 V CA -0.209 62.038 62.300 -0.087 0.000 0.970 76 V CB -0.026 31.766 31.823 -0.051 0.000 1.001 76 V HN 0.729 nan 8.190 nan 0.000 0.476 77 H N 3.667 122.711 119.070 -0.044 0.000 2.509 77 H HA 0.132 4.688 4.556 -0.001 0.000 0.359 77 H C 0.810 176.132 175.328 -0.010 0.000 1.253 77 H CA -0.215 55.795 56.048 -0.064 0.000 1.373 77 H CB 1.338 30.975 29.762 -0.207 0.000 1.555 77 H HN 0.812 nan 8.280 nan 0.000 0.586 78 D N 0.038 120.514 120.400 0.126 0.000 2.263 78 D HA -0.175 4.465 4.640 0.000 0.000 0.208 78 D C 0.594 176.924 176.300 0.049 0.000 0.971 78 D CA 0.975 55.018 54.000 0.072 0.000 0.867 78 D CB -0.231 40.607 40.800 0.063 0.000 0.929 78 D HN 0.576 nan 8.370 nan 0.000 0.492 79 D N -1.874 118.555 120.400 0.048 0.000 2.368 79 D HA 0.261 4.901 4.640 0.000 0.000 0.218 79 D C 1.633 177.943 176.300 0.016 0.000 1.112 79 D CA 0.175 54.186 54.000 0.018 0.000 0.834 79 D CB -0.060 40.736 40.800 -0.007 0.000 0.953 79 D HN 0.303 nan 8.370 nan 0.000 0.505 80 G N 0.885 109.705 108.800 0.034 0.000 2.179 80 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 80 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 80 G C 0.389 175.304 174.900 0.025 0.000 0.977 80 G CA 0.065 45.180 45.100 0.026 0.000 0.641 80 G HN 0.611 nan 8.290 nan 0.000 0.533 81 R N 0.176 120.691 120.500 0.025 0.000 2.590 81 R HA 0.458 4.798 4.340 0.000 0.000 0.274 81 R C -0.172 176.182 176.300 0.089 0.000 1.061 81 R CA 0.028 56.129 56.100 0.002 0.000 1.081 81 R CB 0.534 30.757 30.300 -0.129 0.000 0.984 81 R HN 0.114 nan 8.270 nan 0.000 0.448 82 V N 4.370 124.304 119.914 0.033 0.000 2.448 82 V HA 0.319 4.440 4.120 0.000 0.000 0.295 82 V C -0.347 175.706 176.094 -0.068 0.000 1.025 82 V CA -0.564 61.709 62.300 -0.045 0.000 0.859 82 V CB 1.513 33.282 31.823 -0.090 0.000 0.988 82 V HN 0.994 nan 8.190 nan 0.000 0.431 83 S N 3.626 119.250 115.700 -0.127 0.000 2.607 83 S HA 0.758 5.228 4.470 0.000 0.000 0.303 83 S C -1.107 173.304 174.600 -0.315 0.000 1.086 83 S CA -0.676 57.484 58.200 -0.067 0.000 0.995 83 S CB 1.564 64.817 63.200 0.087 0.000 1.084 83 S HN 0.496 nan 8.310 nan 0.000 0.507 84 Y N 1.209 121.533 120.300 0.040 0.000 2.495 84 Y HA 0.378 4.930 4.550 0.003 0.000 0.362 84 Y C -2.321 173.606 175.900 0.046 0.000 0.956 84 Y CA -1.965 56.138 58.100 0.004 0.000 1.127 84 Y CB 0.512 38.949 38.460 -0.038 0.000 1.173 84 Y HN 0.524 nan 8.280 nan 0.000 0.639 85 P HA 0.078 nan 4.420 nan 0.000 0.268 85 P C -0.415 177.001 177.300 0.194 0.000 1.205 85 P CA 0.166 63.395 63.100 0.216 0.000 0.771 85 P CB 1.647 33.530 31.700 0.304 0.000 0.858 86 L N 2.833 124.150 121.223 0.158 0.000 2.289 86 L HA 0.386 4.726 4.340 0.000 0.000 0.285 86 L C 0.024 176.989 176.870 0.158 0.000 1.049 86 L CA -0.657 54.282 54.840 0.165 0.000 0.804 86 L CB 1.176 43.318 42.059 0.138 0.000 1.195 86 L HN 0.389 nan 8.230 nan 0.000 0.428 87 C N 2.795 122.217 119.300 0.202 0.000 2.379 87 C HA 0.419 4.879 4.460 0.000 0.000 0.323 87 C C -0.143 174.928 174.990 0.135 0.000 1.262 87 C CA -0.957 58.134 59.018 0.120 0.000 1.581 87 C CB 0.847 28.813 27.740 0.375 0.000 2.221 87 C HN 0.595 nan 8.230 nan 0.000 0.497 88 F N 4.106 123.940 119.950 -0.192 0.000 2.391 88 F HA 0.720 5.247 4.527 -0.000 0.000 0.359 88 F C -0.357 175.487 175.800 0.074 0.000 1.122 88 F CA -0.410 57.567 58.000 -0.039 0.000 1.120 88 F CB 0.257 39.201 39.000 -0.092 0.000 1.142 88 F HN 0.479 nan 8.300 nan 0.000 0.483 89 I N 7.339 127.866 120.570 -0.072 0.000 2.406 89 I HA 0.232 4.402 4.170 0.000 0.000 0.290 89 I C -1.235 174.968 176.117 0.142 0.000 0.999 89 I CA -0.871 60.549 61.300 0.200 0.000 1.124 89 I CB 1.599 39.754 38.000 0.259 0.000 1.289 89 I HN 0.470 nan 8.210 nan 0.000 0.441 90 F N 6.529 126.598 119.950 0.200 0.000 2.308 90 F HA 0.388 4.914 4.527 -0.000 0.000 0.370 90 F C 0.237 176.062 175.800 0.042 0.000 1.100 90 F CA -1.024 57.085 58.000 0.182 0.000 1.108 90 F CB 1.161 40.416 39.000 0.426 0.000 1.293 90 F HN 0.315 nan 8.300 nan 0.000 0.478 91 S N 4.374 120.028 115.700 -0.077 0.000 2.416 91 S HA 0.340 4.810 4.470 0.000 0.000 0.287 91 S C 0.073 174.337 174.600 -0.560 0.000 1.139 91 S CA -0.134 57.883 58.200 -0.306 0.000 1.058 91 S CB 0.068 63.141 63.200 -0.212 0.000 0.967 91 S HN 0.668 nan 8.310 nan 0.000 0.495 92 S N 6.712 122.010 115.700 -0.670 0.000 2.128 92 S HA 0.426 4.896 4.470 0.000 0.000 0.157 92 S C -2.751 171.611 174.600 -0.397 0.000 1.650 92 S CA -1.380 56.409 58.200 -0.685 0.000 1.269 92 S CB 0.151 62.693 63.200 -1.098 0.000 1.227 92 S HN 0.580 nan 8.310 nan 0.000 0.405 93 P HA 0.081 nan 4.420 nan 0.000 0.268 93 P C 0.198 177.388 177.300 -0.182 0.000 1.205 93 P CA -0.163 62.800 63.100 -0.227 0.000 0.771 93 P CB 0.347 31.927 31.700 -0.200 0.000 0.858 94 V N -0.620 119.206 119.914 -0.147 0.000 2.788 94 V HA 0.346 4.466 4.120 0.000 0.000 0.307 94 V C 1.488 177.524 176.094 -0.098 0.000 1.069 94 V CA 0.394 62.629 62.300 -0.110 0.000 1.173 94 V CB -0.936 30.833 31.823 -0.090 0.000 0.925 94 V HN 1.017 nan 8.190 nan 0.000 0.492 95 G N 1.767 110.519 108.800 -0.079 0.000 2.136 95 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 95 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 95 G C 0.269 175.125 174.900 -0.072 0.000 0.989 95 G CA -0.083 44.977 45.100 -0.067 0.000 0.682 95 G HN 1.136 nan 8.290 nan 0.000 0.522 96 C N 0.912 120.158 119.300 -0.089 0.000 2.656 96 C HA 0.429 4.889 4.460 0.000 0.000 0.391 96 C C 1.423 176.381 174.990 -0.053 0.000 1.300 96 C CA -0.388 58.575 59.018 -0.091 0.000 2.302 96 C CB 0.531 28.192 27.740 -0.132 0.000 2.655 96 C HN 0.533 nan 8.230 nan 0.000 0.656 97 K N 2.515 122.893 120.400 -0.037 0.000 2.485 97 K HA 0.034 4.354 4.320 0.000 0.000 0.277 97 K C -1.505 175.098 176.600 0.004 0.000 0.990 97 K CA -0.358 55.923 56.287 -0.011 0.000 0.994 97 K CB 0.350 32.851 32.500 0.002 0.000 0.906 97 K HN 0.466 nan 8.250 nan 0.000 0.488 98 P HA -0.172 nan 4.420 nan 0.000 0.216 98 P C 1.243 178.569 177.300 0.044 0.000 1.153 98 P CA 1.425 64.538 63.100 0.022 0.000 0.844 98 P CB 0.134 31.844 31.700 0.017 0.000 0.787 99 E N 0.675 120.902 120.200 0.044 0.000 2.085 99 E HA -0.287 4.063 4.350 0.000 0.000 0.194 99 E C 2.120 178.774 176.600 0.091 0.000 0.994 99 E CA 1.729 58.164 56.400 0.058 0.000 0.801 99 E CB -1.615 28.112 29.700 0.045 0.000 0.743 99 E HN 0.384 nan 8.360 nan 0.000 0.453 100 Q N -1.006 118.852 119.800 0.097 0.000 2.046 100 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 100 Q C 2.612 178.751 176.000 0.232 0.000 0.975 100 Q CA 1.461 57.362 55.803 0.164 0.000 0.836 100 Q CB -0.012 28.790 28.738 0.106 0.000 0.896 100 Q HN 0.555 nan 8.270 nan 0.000 0.428 101 Q N 0.173 120.049 119.800 0.126 0.000 2.096 101 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 101 Q C 1.989 178.134 176.000 0.242 0.000 0.982 101 Q CA 1.722 57.617 55.803 0.152 0.000 0.850 101 Q CB -0.144 28.631 28.738 0.063 0.000 0.901 101 Q HN 0.500 nan 8.270 nan 0.000 0.422 102 M N -0.803 118.900 119.600 0.171 0.000 2.117 102 M HA -0.194 4.286 4.480 0.000 0.000 0.262 102 M C 2.373 178.769 176.300 0.160 0.000 1.065 102 M CA 1.347 56.736 55.300 0.149 0.000 1.114 102 M CB -0.317 32.342 32.600 0.097 0.000 1.361 102 M HN 0.212 nan 8.290 nan 0.000 0.408 103 M N -1.058 118.642 119.600 0.166 0.000 2.080 103 M HA -0.229 4.251 4.480 0.000 0.000 0.260 103 M C 2.170 178.534 176.300 0.108 0.000 1.068 103 M CA 2.028 57.394 55.300 0.110 0.000 1.109 103 M CB -0.629 32.014 32.600 0.071 0.000 1.342 103 M HN 0.205 nan 8.290 nan 0.000 0.405 104 Y N -0.002 120.360 120.300 0.103 0.000 2.145 104 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 104 Y C 2.668 178.605 175.900 0.062 0.000 1.145 104 Y CA 1.492 59.646 58.100 0.091 0.000 1.148 104 Y CB -0.650 37.801 38.460 -0.014 0.000 0.981 104 Y HN 0.268 nan 8.280 nan 0.000 0.507 105 A N 0.018 123.009 122.820 0.284 0.000 1.978 105 A HA -0.146 4.174 4.320 0.000 0.000 0.220 105 A C 2.448 180.093 177.584 0.102 0.000 1.170 105 A CA 1.706 53.861 52.037 0.195 0.000 0.636 105 A CB -1.449 17.730 19.000 0.298 0.000 0.810 105 A HN 0.494 nan 8.150 nan 0.000 0.448 106 G N -1.536 107.320 108.800 0.094 0.000 2.598 106 G HA2 0.071 4.031 3.960 0.000 0.000 0.215 106 G HA3 0.071 4.031 3.960 0.000 0.000 0.215 106 G C 1.351 176.250 174.900 -0.001 0.000 1.131 106 G CA 1.165 46.291 45.100 0.042 0.000 0.785 106 G HN 0.510 nan 8.290 nan 0.000 0.539 107 S N -0.263 115.435 115.700 -0.003 0.000 2.526 107 S HA 0.073 4.543 4.470 0.000 0.000 0.220 107 S C 1.988 176.461 174.600 -0.212 0.000 1.017 107 S CA 0.292 58.440 58.200 -0.086 0.000 0.930 107 S CB 0.469 63.623 63.200 -0.076 0.000 0.856 107 S HN 0.695 nan 8.310 nan 0.000 0.497 108 K N 2.507 122.805 120.400 -0.171 0.000 2.063 108 K HA -0.087 4.233 4.320 0.000 0.000 0.208 108 K C 1.169 177.577 176.600 -0.320 0.000 1.048 108 K CA 2.005 58.118 56.287 -0.289 0.000 0.928 108 K CB -0.488 31.943 32.500 -0.115 0.000 0.713 108 K HN 0.219 nan 8.250 nan 0.000 0.442 109 N N 0.544 119.120 118.700 -0.205 0.000 2.216 109 N HA -0.095 4.645 4.740 0.000 0.000 0.183 109 N C 1.923 177.299 175.510 -0.224 0.000 1.017 109 N CA 0.942 53.868 53.050 -0.207 0.000 0.861 109 N CB -0.086 38.332 38.487 -0.115 0.000 0.986 109 N HN 0.245 nan 8.380 nan 0.000 0.428 110 R N 0.739 121.125 120.500 -0.190 0.000 2.073 110 R HA -0.089 4.251 4.340 0.000 0.000 0.234 110 R C 1.938 178.110 176.300 -0.212 0.000 1.134 110 R CA 1.082 57.081 56.100 -0.168 0.000 0.952 110 R CB -0.398 29.824 30.300 -0.129 0.000 0.850 110 R HN 0.179 nan 8.270 nan 0.000 0.433 111 L N 0.715 121.765 121.223 -0.288 0.000 2.046 111 L HA -0.124 4.216 4.340 0.000 0.000 0.208 111 L C 2.288 178.985 176.870 -0.289 0.000 1.077 111 L CA 1.490 56.167 54.840 -0.272 0.000 0.747 111 L CB -0.590 41.236 42.059 -0.388 0.000 0.896 111 L HN 0.122 nan 8.230 nan 0.000 0.432 112 V N -0.879 118.660 119.914 -0.626 0.000 2.407 112 V HA -0.259 3.861 4.120 0.000 0.000 0.248 112 V C 2.502 178.381 176.094 -0.359 0.000 1.055 112 V CA 1.636 63.444 62.300 -0.821 0.000 1.049 112 V CB -0.270 30.822 31.823 -1.218 0.000 0.662 112 V HN 0.591 nan 8.190 nan 0.000 0.455 113 Q N 0.385 120.021 119.800 -0.274 0.000 2.119 113 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 113 Q C 2.447 178.383 176.000 -0.106 0.000 0.972 113 Q CA 2.337 58.047 55.803 -0.156 0.000 0.847 113 Q CB -0.983 27.680 28.738 -0.126 0.000 0.903 113 Q HN 0.910 nan 8.270 nan 0.000 0.433 114 T N -1.832 112.657 114.554 -0.107 0.000 2.915 114 T HA 0.050 4.400 4.350 0.000 0.000 0.269 114 T C 1.752 176.430 174.700 -0.037 0.000 1.071 114 T CA 1.073 63.136 62.100 -0.061 0.000 1.132 114 T CB -0.150 68.683 68.868 -0.059 0.000 0.878 114 T HN 0.193 nan 8.240 nan 0.000 0.479 115 A N 1.296 124.092 122.820 -0.040 0.000 2.239 115 A HA 0.170 4.490 4.320 0.000 0.000 0.209 115 A C 0.979 178.539 177.584 -0.040 0.000 1.171 115 A CA 0.725 52.761 52.037 -0.001 0.000 0.768 115 A CB -0.752 18.298 19.000 0.083 0.000 0.790 115 A HN 0.708 nan 8.150 nan 0.000 0.478 116 E N -1.605 118.560 120.200 -0.059 0.000 2.637 116 E HA -0.193 4.157 4.350 0.000 0.000 0.265 116 E C -0.580 175.977 176.600 -0.072 0.000 1.073 116 E CA 0.609 56.974 56.400 -0.059 0.000 0.778 116 E CB -2.067 27.589 29.700 -0.073 0.000 1.362 116 E HN 0.660 nan 8.360 nan 0.000 0.413 117 L N -0.914 120.260 121.223 -0.082 0.000 2.286 117 L HA 0.485 4.825 4.340 0.000 0.000 0.265 117 L C 1.748 178.546 176.870 -0.120 0.000 1.012 117 L CA 0.042 54.833 54.840 -0.081 0.000 0.818 117 L CB 1.450 43.477 42.059 -0.053 0.000 1.337 117 L HN 0.169 nan 8.230 nan 0.000 0.438 118 T N -3.927 110.565 114.554 -0.105 0.000 3.058 118 T HA 0.218 4.568 4.350 0.000 0.000 0.247 118 T C 0.556 175.185 174.700 -0.118 0.000 0.987 118 T CA -0.165 61.879 62.100 -0.094 0.000 1.062 118 T CB 0.286 69.137 68.868 -0.028 0.000 1.048 118 T HN 0.273 nan 8.240 nan 0.000 0.468 119 K N 1.794 122.124 120.400 -0.117 0.000 2.159 119 K HA 0.632 4.952 4.320 0.000 0.000 0.266 119 K C -1.277 175.225 176.600 -0.164 0.000 0.975 119 K CA -0.615 55.623 56.287 -0.082 0.000 0.865 119 K CB 2.524 35.048 32.500 0.040 0.000 1.087 119 K HN 0.040 nan 8.250 nan 0.000 0.446 120 V N 4.748 124.665 119.914 0.005 0.000 2.318 120 V HA 0.214 4.334 4.120 0.000 0.000 0.271 120 V C -0.504 175.870 176.094 0.466 0.000 1.030 120 V CA -0.706 61.728 62.300 0.223 0.000 0.844 120 V CB -0.157 31.794 31.823 0.212 0.000 1.015 120 V HN 0.488 nan 8.190 nan 0.000 0.460 121 F N 3.093 123.275 119.950 0.386 0.000 2.424 121 F HA 0.461 4.988 4.527 -0.001 0.000 0.356 121 F C 0.861 176.945 175.800 0.474 0.000 1.110 121 F CA -1.156 57.048 58.000 0.341 0.000 1.161 121 F CB 0.433 39.584 39.000 0.252 0.000 1.115 121 F HN 0.491 nan 8.300 nan 0.000 0.507 122 E N 4.422 124.984 120.200 0.603 0.000 2.171 122 E HA 0.521 4.871 4.350 0.000 0.000 0.271 122 E C -0.618 176.129 176.600 0.245 0.000 0.916 122 E CA -0.780 55.850 56.400 0.383 0.000 0.774 122 E CB 2.656 32.516 29.700 0.268 0.000 1.128 122 E HN 0.567 nan 8.360 nan 0.000 0.403 123 I N -1.686 118.872 120.570 -0.021 0.000 2.441 123 I HA 0.590 4.760 4.170 0.000 0.000 0.295 123 I C 0.754 176.716 176.117 -0.257 0.000 0.994 123 I CA -0.755 60.401 61.300 -0.240 0.000 1.144 123 I CB 1.701 39.407 38.000 -0.490 0.000 1.314 123 I HN 0.452 nan 8.210 nan 0.000 0.445 124 R N 2.903 123.270 120.500 -0.222 0.000 2.334 124 R HA 0.333 4.673 4.340 0.000 0.000 0.212 124 R C 0.715 176.895 176.300 -0.201 0.000 0.897 124 R CA 0.845 56.825 56.100 -0.200 0.000 1.056 124 R CB -0.187 30.035 30.300 -0.131 0.000 1.046 124 R HN 0.790 nan 8.270 nan 0.000 0.513 125 T N -1.410 113.008 114.554 -0.228 0.000 2.933 125 T HA 0.285 4.635 4.350 0.000 0.000 0.305 125 T C 1.394 175.941 174.700 -0.256 0.000 1.092 125 T CA 0.397 62.369 62.100 -0.213 0.000 1.008 125 T CB 1.714 70.478 68.868 -0.173 0.000 1.102 125 T HN 0.344 nan 8.240 nan 0.000 0.469 126 T N 1.255 115.672 114.554 -0.227 0.000 2.721 126 T HA -0.163 4.187 4.350 0.000 0.000 0.268 126 T C 1.322 175.876 174.700 -0.244 0.000 1.038 126 T CA 1.826 63.787 62.100 -0.232 0.000 1.145 126 T CB -0.563 68.196 68.868 -0.182 0.000 0.858 126 T HN 0.615 nan 8.240 nan 0.000 0.459 127 D N 1.446 121.719 120.400 -0.210 0.000 2.309 127 D HA -0.049 4.592 4.640 0.000 0.000 0.212 127 D C 1.530 177.681 176.300 -0.248 0.000 0.968 127 D CA 0.631 54.514 54.000 -0.194 0.000 0.882 127 D CB -0.459 40.253 40.800 -0.147 0.000 0.918 127 D HN 0.413 nan 8.370 nan 0.000 0.503 128 D N -0.322 119.864 120.400 -0.356 0.000 2.347 128 D HA -0.012 4.628 4.640 0.000 0.000 0.215 128 D C 0.769 176.651 176.300 -0.697 0.000 0.976 128 D CA 0.020 53.712 54.000 -0.512 0.000 0.884 128 D CB 0.092 40.510 40.800 -0.637 0.000 0.915 128 D HN 0.233 nan 8.370 nan 0.000 0.526 129 L N 1.953 122.839 121.223 -0.561 0.000 2.401 129 L HA 0.140 4.480 4.340 0.000 0.000 0.283 129 L C 0.206 176.966 176.870 -0.183 0.000 1.151 129 L CA 0.061 54.629 54.840 -0.453 0.000 0.942 129 L CB -0.270 41.576 42.059 -0.356 0.000 1.283 129 L HN -0.024 nan 8.230 nan 0.000 0.442 130 T N -1.567 112.961 114.554 -0.043 0.000 2.910 130 T HA 0.291 4.641 4.350 0.000 0.000 0.287 130 T C 0.796 175.523 174.700 0.044 0.000 1.050 130 T CA -0.776 61.327 62.100 0.006 0.000 1.011 130 T CB 1.687 70.561 68.868 0.009 0.000 1.195 130 T HN 0.460 nan 8.240 nan 0.000 0.540 131 E N 0.155 120.343 120.200 -0.021 0.000 2.051 131 E HA -0.122 4.228 4.350 0.000 0.000 0.192 131 E C 2.381 178.905 176.600 -0.126 0.000 0.991 131 E CA 1.289 57.622 56.400 -0.113 0.000 0.799 131 E CB -0.399 29.280 29.700 -0.034 0.000 0.748 131 E HN 0.766 nan 8.360 nan 0.000 0.449 132 A N 0.539 123.337 122.820 -0.037 0.000 1.940 132 A HA -0.207 4.113 4.320 0.000 0.000 0.219 132 A C 1.828 179.403 177.584 -0.014 0.000 1.176 132 A CA 1.420 53.439 52.037 -0.030 0.000 0.631 132 A CB -0.993 18.012 19.000 0.008 0.000 0.814 132 A HN 0.561 nan 8.150 nan 0.000 0.446 133 W N 0.435 121.649 121.300 -0.142 0.000 2.381 133 W HA -0.099 4.561 4.660 -0.001 0.000 0.301 133 W C 1.753 178.154 176.519 -0.198 0.000 1.205 133 W CA 1.671 58.931 57.345 -0.142 0.000 1.285 133 W CB -0.291 29.097 29.460 -0.121 0.000 1.133 133 W HN 0.244 nan 8.180 nan 0.000 0.521 134 L N 0.464 121.583 121.223 -0.173 0.000 2.012 134 L HA -0.310 4.030 4.340 0.000 0.000 0.210 134 L C 2.729 179.309 176.870 -0.484 0.000 1.073 134 L CA 1.833 56.416 54.840 -0.430 0.000 0.748 134 L CB -0.951 40.855 42.059 -0.422 0.000 0.891 134 L HN 0.106 nan 8.230 nan 0.000 0.431 135 Q N -0.282 119.264 119.800 -0.423 0.000 2.135 135 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 135 Q C 2.044 177.914 176.000 -0.216 0.000 0.981 135 Q CA 1.936 57.530 55.803 -0.348 0.000 0.856 135 Q CB -0.131 28.402 28.738 -0.341 0.000 0.902 135 Q HN 0.678 nan 8.270 nan 0.000 0.425 136 E N 0.533 120.573 120.200 -0.267 0.000 2.107 136 E HA -0.126 4.224 4.350 0.000 0.000 0.191 136 E C 1.739 178.183 176.600 -0.259 0.000 0.982 136 E CA 0.537 56.811 56.400 -0.210 0.000 0.809 136 E CB -0.075 29.544 29.700 -0.135 0.000 0.756 136 E HN 0.062 nan 8.360 nan 0.000 0.459 137 K N 1.179 121.218 120.400 -0.602 0.000 2.097 137 K HA -0.043 4.277 4.320 0.000 0.000 0.206 137 K C 2.201 178.528 176.600 -0.456 0.000 1.049 137 K CA 0.811 56.577 56.287 -0.869 0.000 0.933 137 K CB -0.386 30.853 32.500 -2.101 0.000 0.717 137 K HN 0.258 nan 8.250 nan 0.000 0.442 138 L N 1.745 122.816 121.223 -0.253 0.000 2.465 138 L HA -0.079 4.261 4.340 0.000 0.000 0.224 138 L C 2.107 179.043 176.870 0.110 0.000 1.145 138 L CA 0.792 55.709 54.840 0.129 0.000 0.834 138 L CB -0.421 41.787 42.059 0.247 0.000 0.944 138 L HN 0.157 nan 8.230 nan 0.000 0.451 139 S N -1.170 114.493 115.700 -0.062 0.000 2.527 139 S HA 0.064 4.534 4.470 0.000 0.000 0.222 139 S C 0.621 175.010 174.600 -0.352 0.000 0.985 139 S CA -0.161 57.910 58.200 -0.216 0.000 0.921 139 S CB -0.219 62.754 63.200 -0.379 0.000 0.772 139 S HN 0.108 nan 8.310 nan 0.000 0.529 140 F N 0.000 119.969 119.950 0.031 0.000 2.286 140 F HA 0.000 4.527 4.527 0.000 0.000 0.279 140 F CA 0.000 58.027 58.000 0.044 0.000 1.383 140 F CB 0.000 39.017 39.000 0.028 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574