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 2i9l_1_K DATA FIRST_RESID 4 DATA SEQUENCE AASIQTTVNT LSERISSKLE QEANASAQTK cDIEIGNFYI RQNHGcNLTV DATA SEQUENCE KNMcSADADA QLDAVLSAAT ETYSGLTPEQ KAYVPAMFTA ALNIQTSVNT DATA SEQUENCE VVRDFENYVK QTcNSSAVVD NKLKIQNVII DEcYGAPGSP TNLEFINTGS DATA SEQUENCE SKGNcAIKAL MQLTTKATTQ IAP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 4 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 5 A N 0.227 123.048 122.820 0.001 0.000 2.337 5 A HA 0.426 4.746 4.320 0.001 0.000 0.227 5 A C 1.629 179.217 177.584 0.008 0.000 1.259 5 A CA 1.536 53.577 52.037 0.007 0.000 0.870 5 A CB -0.918 18.086 19.000 0.007 0.000 0.927 5 A HN 1.710 nan 8.150 nan 0.000 0.497 6 S N -0.502 115.201 115.700 0.005 0.000 2.496 6 S HA -0.028 4.443 4.470 0.001 0.000 0.224 6 S C 1.471 176.076 174.600 0.008 0.000 0.996 6 S CA 0.714 58.917 58.200 0.006 0.000 0.927 6 S CB -0.556 62.647 63.200 0.004 0.000 0.774 6 S HN 0.264 nan 8.310 nan 0.000 0.524 7 I N 2.233 122.808 120.570 0.008 0.000 2.335 7 I HA -0.134 4.037 4.170 0.001 0.000 0.251 7 I C 2.779 178.907 176.117 0.018 0.000 1.129 7 I CA 1.370 62.677 61.300 0.011 0.000 1.402 7 I CB -0.652 37.354 38.000 0.010 0.000 1.069 7 I HN 0.337 nan 8.210 nan 0.000 0.424 8 Q N 0.126 119.938 119.800 0.019 0.000 2.137 8 Q HA -0.125 4.215 4.340 0.001 0.000 0.198 8 Q C 2.188 178.200 176.000 0.020 0.000 0.960 8 Q CA 2.060 57.877 55.803 0.024 0.000 0.847 8 Q CB -0.415 28.337 28.738 0.024 0.000 0.915 8 Q HN 0.439 nan 8.270 nan 0.000 0.448 9 T N -0.063 114.499 114.554 0.015 0.000 2.665 9 T HA -0.185 4.166 4.350 0.001 0.000 0.268 9 T C 1.675 176.382 174.700 0.012 0.000 1.035 9 T CA 1.902 64.009 62.100 0.011 0.000 1.151 9 T CB -0.649 68.224 68.868 0.007 0.000 0.862 9 T HN 0.409 nan 8.240 nan 0.000 0.438 10 T N 2.173 116.733 114.554 0.011 0.000 2.668 10 T HA -0.108 4.242 4.350 0.001 0.000 0.262 10 T C 2.324 177.035 174.700 0.018 0.000 1.045 10 T CA 1.661 63.768 62.100 0.012 0.000 1.152 10 T CB -0.678 68.196 68.868 0.010 0.000 0.864 10 T HN 0.432 nan 8.240 nan 0.000 0.419 11 V N 1.223 121.151 119.914 0.023 0.000 2.453 11 V HA -0.249 3.871 4.120 0.001 0.000 0.252 11 V C 1.714 177.823 176.094 0.025 0.000 1.068 11 V CA 2.169 64.486 62.300 0.028 0.000 1.070 11 V CB -1.163 30.684 31.823 0.040 0.000 0.664 11 V HN 0.459 nan 8.190 nan 0.000 0.461 12 N N 0.306 119.020 118.700 0.023 0.000 2.216 12 N HA -0.088 4.652 4.740 0.001 0.000 0.183 12 N C 1.847 177.366 175.510 0.015 0.000 1.017 12 N CA 1.533 54.595 53.050 0.020 0.000 0.861 12 N CB -0.309 38.190 38.487 0.020 0.000 0.986 12 N HN 0.521 nan 8.380 nan 0.000 0.428 13 T N 1.325 115.887 114.554 0.013 0.000 2.708 13 T HA -0.107 4.243 4.350 0.001 0.000 0.266 13 T C 1.823 176.530 174.700 0.011 0.000 1.037 13 T CA 0.696 62.803 62.100 0.011 0.000 1.146 13 T CB -0.305 68.569 68.868 0.010 0.000 0.865 13 T HN 0.082 nan 8.240 nan 0.000 0.435 14 L N 1.227 122.458 121.223 0.013 0.000 1.989 14 L HA -0.040 4.300 4.340 0.001 0.000 0.211 14 L C 2.663 179.534 176.870 0.001 0.000 1.071 14 L CA 1.978 56.824 54.840 0.011 0.000 0.749 14 L CB -1.209 40.858 42.059 0.013 0.000 0.890 14 L HN 0.205 nan 8.230 nan 0.000 0.431 15 S N -0.841 114.860 115.700 0.001 0.000 2.387 15 S HA -0.261 4.209 4.470 0.001 0.000 0.230 15 S C 1.880 176.475 174.600 -0.007 0.000 1.035 15 S CA 1.673 59.869 58.200 -0.008 0.000 1.014 15 S CB -0.359 62.844 63.200 0.005 0.000 0.836 15 S HN 0.766 nan 8.310 nan 0.000 0.466 16 E N 1.035 121.235 120.200 0.001 0.000 2.076 16 E HA -0.008 4.342 4.350 0.001 0.000 0.190 16 E C 2.151 178.750 176.600 -0.000 0.000 0.979 16 E CA 0.831 57.232 56.400 0.001 0.000 0.807 16 E CB -0.566 29.137 29.700 0.005 0.000 0.761 16 E HN 0.364 nan 8.360 nan 0.000 0.454 17 R N 0.379 120.880 120.500 0.002 0.000 2.096 17 R HA -0.023 4.318 4.340 0.001 0.000 0.235 17 R C 2.395 178.695 176.300 0.000 0.000 1.127 17 R CA 1.531 57.634 56.100 0.005 0.000 0.968 17 R CB -0.506 29.800 30.300 0.011 0.000 0.861 17 R HN 0.346 nan 8.270 nan 0.000 0.440 18 I N -0.061 120.504 120.570 -0.008 0.000 2.162 18 I HA -0.256 3.915 4.170 0.001 0.000 0.238 18 I C 2.636 178.739 176.117 -0.023 0.000 1.076 18 I CA 1.140 62.429 61.300 -0.018 0.000 1.353 18 I CB -0.441 37.536 38.000 -0.039 0.000 1.063 18 I HN 0.106 nan 8.210 nan 0.000 0.408 19 S N -0.081 115.603 115.700 -0.025 0.000 2.392 19 S HA -0.278 4.193 4.470 0.001 0.000 0.232 19 S C 2.232 176.825 174.600 -0.012 0.000 1.041 19 S CA 2.255 60.442 58.200 -0.022 0.000 1.026 19 S CB -0.374 62.817 63.200 -0.016 0.000 0.845 19 S HN 0.489 nan 8.310 nan 0.000 0.465 20 S N 0.393 116.089 115.700 -0.007 0.000 2.345 20 S HA -0.017 4.453 4.470 0.001 0.000 0.219 20 S C 1.885 176.483 174.600 -0.003 0.000 1.031 20 S CA 1.254 59.453 58.200 -0.003 0.000 0.984 20 S CB -0.381 62.820 63.200 0.000 0.000 0.874 20 S HN 0.628 nan 8.310 nan 0.000 0.451 21 K N 0.618 121.017 120.400 -0.002 0.000 2.147 21 K HA 0.021 4.341 4.320 0.001 0.000 0.205 21 K C 2.097 178.694 176.600 -0.005 0.000 1.049 21 K CA 1.194 57.481 56.287 -0.001 0.000 0.936 21 K CB -0.350 32.152 32.500 0.003 0.000 0.722 21 K HN 0.378 nan 8.250 nan 0.000 0.446 22 L N 0.812 122.030 121.223 -0.010 0.000 2.083 22 L HA -0.208 4.132 4.340 0.001 0.000 0.209 22 L C 2.552 179.417 176.870 -0.009 0.000 1.083 22 L CA 1.303 56.136 54.840 -0.013 0.000 0.752 22 L CB -0.303 41.744 42.059 -0.021 0.000 0.899 22 L HN 0.282 nan 8.230 nan 0.000 0.433 23 E N -0.410 119.786 120.200 -0.007 0.000 2.072 23 E HA -0.233 4.117 4.350 0.001 0.000 0.191 23 E C 2.132 178.731 176.600 -0.003 0.000 0.985 23 E CA 1.160 57.558 56.400 -0.004 0.000 0.801 23 E CB 0.173 29.871 29.700 -0.003 0.000 0.750 23 E HN 0.511 nan 8.360 nan 0.000 0.452 24 Q N 0.247 120.046 119.800 -0.002 0.000 1.937 24 Q HA -0.065 4.275 4.340 0.001 0.000 0.198 24 Q C 1.786 177.785 176.000 -0.001 0.000 0.977 24 Q CA 1.133 56.936 55.803 -0.001 0.000 0.836 24 Q CB 0.012 28.750 28.738 0.001 0.000 0.899 24 Q HN 0.196 nan 8.270 nan 0.000 0.437 25 E N -0.379 119.821 120.200 -0.002 0.000 2.510 25 E HA -0.064 4.286 4.350 0.001 0.000 0.202 25 E C 0.303 176.901 176.600 -0.004 0.000 1.072 25 E CA 0.481 56.879 56.400 -0.002 0.000 0.883 25 E CB 0.207 29.907 29.700 -0.001 0.000 0.818 25 E HN 0.312 nan 8.360 nan 0.000 0.548 26 A N 0.503 123.320 122.820 -0.005 0.000 2.653 26 A HA 0.087 4.408 4.320 0.001 0.000 0.231 26 A C 0.026 177.606 177.584 -0.005 0.000 1.146 26 A CA -0.537 51.496 52.037 -0.006 0.000 1.024 26 A CB 0.276 19.271 19.000 -0.009 0.000 1.202 26 A HN 0.142 nan 8.150 nan 0.000 0.543 27 N N -0.253 118.444 118.700 -0.004 0.000 2.740 27 N HA -0.179 4.562 4.740 0.001 0.000 0.248 27 N C 0.286 175.794 175.510 -0.003 0.000 1.062 27 N CA 0.932 53.980 53.050 -0.003 0.000 0.704 27 N CB -1.262 37.223 38.487 -0.003 0.000 0.968 27 N HN 1.073 nan 8.380 nan 0.000 0.547 28 A N 0.323 123.140 122.820 -0.005 0.000 2.302 28 A HA 0.751 5.071 4.320 0.001 0.000 0.285 28 A C 0.705 178.287 177.584 -0.003 0.000 1.105 28 A CA 0.395 52.429 52.037 -0.005 0.000 0.816 28 A CB 0.992 19.987 19.000 -0.009 0.000 1.067 28 A HN 0.582 nan 8.150 nan 0.000 0.489 29 S N -0.867 114.832 115.700 -0.002 0.000 2.596 29 S HA 0.618 5.089 4.470 0.001 0.000 0.270 29 S C 0.350 174.952 174.600 0.003 0.000 1.155 29 S CA -0.034 58.166 58.200 0.001 0.000 0.827 29 S CB 1.160 64.361 63.200 0.002 0.000 1.130 29 S HN 1.846 nan 8.310 nan 0.000 0.467 30 A N 0.082 122.905 122.820 0.004 0.000 2.168 30 A HA 0.125 4.445 4.320 0.001 0.000 0.215 30 A C 1.295 178.885 177.584 0.009 0.000 1.152 30 A CA 0.773 52.815 52.037 0.008 0.000 0.716 30 A CB -0.562 18.444 19.000 0.009 0.000 0.794 30 A HN 0.754 nan 8.150 nan 0.000 0.465 31 Q N -0.246 119.558 119.800 0.007 0.000 2.141 31 Q HA 0.145 4.485 4.340 0.001 0.000 0.248 31 Q C -0.824 175.180 176.000 0.006 0.000 0.834 31 Q CA -0.122 55.686 55.803 0.007 0.000 1.096 31 Q CB 0.752 29.494 28.738 0.007 0.000 1.189 31 Q HN 0.340 nan 8.270 nan 0.000 0.471 32 T N 1.314 115.871 114.554 0.006 0.000 2.837 32 T HA 0.207 4.557 4.350 0.001 0.000 0.285 32 T C 0.010 174.714 174.700 0.006 0.000 0.984 32 T CA -0.560 61.543 62.100 0.004 0.000 1.049 32 T CB 1.345 70.215 68.868 0.002 0.000 0.947 32 T HN 0.021 nan 8.240 nan 0.000 0.472 33 K N 1.548 121.951 120.400 0.005 0.000 2.559 33 K HA 0.030 4.350 4.320 0.001 0.000 0.279 33 K C -1.010 175.594 176.600 0.006 0.000 0.967 33 K CA 0.223 56.513 56.287 0.006 0.000 1.000 33 K CB -0.055 32.447 32.500 0.004 0.000 0.890 33 K HN 0.639 nan 8.250 nan 0.000 0.501 34 c N 4.959 123.564 118.600 0.008 0.000 2.340 34 c HA 0.287 4.858 4.570 0.001 0.000 0.323 34 c C 0.835 174.930 174.090 0.008 0.000 1.260 34 c CA -0.888 55.447 56.329 0.010 0.000 1.464 34 c CB 0.952 43.471 42.510 0.015 0.000 2.156 34 c HN 0.917 nan 8.230 nan 0.000 0.476 35 D N 1.335 121.739 120.400 0.007 0.000 2.077 35 D HA 0.011 4.651 4.640 0.001 0.000 0.197 35 D C 0.843 177.147 176.300 0.006 0.000 0.983 35 D CA 1.360 55.363 54.000 0.005 0.000 0.841 35 D CB 0.162 40.963 40.800 0.002 0.000 0.992 35 D HN 0.337 nan 8.370 nan 0.000 0.450 36 I N 1.734 122.309 120.570 0.009 0.000 2.428 36 I HA 0.153 4.323 4.170 0.001 0.000 0.289 36 I C 0.500 176.627 176.117 0.016 0.000 1.019 36 I CA -0.095 61.211 61.300 0.010 0.000 1.351 36 I CB 0.915 38.923 38.000 0.012 0.000 1.412 36 I HN -0.052 nan 8.210 nan 0.000 0.513 37 E N 5.438 125.644 120.200 0.010 0.000 2.256 37 E HA 0.474 4.824 4.350 0.001 0.000 0.267 37 E C -0.835 175.762 176.600 -0.004 0.000 0.892 37 E CA -0.948 55.459 56.400 0.012 0.000 0.775 37 E CB 2.798 32.505 29.700 0.012 0.000 1.207 37 E HN 0.249 nan 8.360 nan 0.000 0.420 38 I N 2.019 122.584 120.570 -0.008 0.000 2.474 38 I HA 0.145 4.316 4.170 0.001 0.000 0.287 38 I C 1.083 177.184 176.117 -0.028 0.000 1.048 38 I CA 0.394 61.658 61.300 -0.059 0.000 1.383 38 I CB 0.670 38.607 38.000 -0.105 0.000 1.412 38 I HN 0.738 nan 8.210 nan 0.000 0.531 39 G N 6.546 115.323 108.800 -0.039 0.000 2.756 39 G HA2 0.055 4.015 3.960 0.001 0.000 0.203 39 G HA3 0.055 4.015 3.960 0.001 0.000 0.203 39 G C 0.328 175.245 174.900 0.029 0.000 2.015 39 G CA -0.170 44.929 45.100 -0.001 0.000 0.835 39 G HN 0.567 nan 8.290 nan 0.000 0.648 40 N N 0.540 119.259 118.700 0.032 0.000 2.444 40 N HA 0.356 5.096 4.740 0.001 0.000 0.271 40 N C -1.764 173.780 175.510 0.055 0.000 1.069 40 N CA -0.224 52.883 53.050 0.096 0.000 0.965 40 N CB 1.839 40.429 38.487 0.172 0.000 1.092 40 N HN 0.154 nan 8.380 nan 0.000 0.476 41 F N 5.135 125.045 119.950 -0.067 0.000 2.434 41 F HA 0.407 4.934 4.527 0.000 0.000 0.355 41 F C -1.384 174.418 175.800 0.004 0.000 1.115 41 F CA -1.142 56.764 58.000 -0.156 0.000 1.010 41 F CB 0.016 38.931 39.000 -0.143 0.000 1.234 41 F HN 0.430 nan 8.300 nan 0.000 0.439 42 Y N 4.329 124.519 120.300 -0.184 0.000 2.705 42 Y HA 0.794 5.344 4.550 0.000 0.000 0.332 42 Y C -1.821 173.955 175.900 -0.206 0.000 1.221 42 Y CA -2.329 55.579 58.100 -0.320 0.000 1.059 42 Y CB 0.967 39.329 38.460 -0.164 0.000 1.298 42 Y HN 0.313 nan 8.280 nan 0.000 0.459 43 I N 2.443 123.098 120.570 0.141 0.000 2.530 43 I HA 0.471 4.641 4.170 0.001 0.000 0.297 43 I C 0.789 177.004 176.117 0.163 0.000 1.011 43 I CA -1.195 60.156 61.300 0.086 0.000 1.107 43 I CB 1.995 39.972 38.000 -0.038 0.000 1.285 43 I HN 0.648 nan 8.210 nan 0.000 0.436 44 R N 2.277 122.852 120.500 0.127 0.000 2.075 44 R HA -0.100 4.240 4.340 0.001 0.000 0.230 44 R C 0.814 177.137 176.300 0.039 0.000 1.140 44 R CA 1.349 57.510 56.100 0.102 0.000 0.928 44 R CB -0.148 30.200 30.300 0.079 0.000 0.834 44 R HN 0.602 nan 8.270 nan 0.000 0.429 45 Q N 2.171 121.966 119.800 -0.009 0.000 2.655 45 Q HA 0.085 4.425 4.340 0.001 0.000 0.228 45 Q C -0.968 174.990 176.000 -0.071 0.000 1.186 45 Q CA -0.217 55.573 55.803 -0.022 0.000 1.004 45 Q CB 0.255 28.930 28.738 -0.104 0.000 1.242 45 Q HN -0.011 nan 8.270 nan 0.000 0.558 46 N N 2.323 121.046 118.700 0.038 0.000 2.482 46 N HA 0.030 4.770 4.740 0.001 0.000 0.242 46 N C -0.957 174.633 175.510 0.132 0.000 1.100 46 N CA 0.076 53.128 53.050 0.003 0.000 0.946 46 N CB 0.290 38.758 38.487 -0.032 0.000 1.227 46 N HN 0.599 nan 8.380 nan 0.000 0.508 47 H N 1.921 120.863 119.070 -0.214 0.000 2.540 47 H HA 0.245 4.801 4.556 0.001 0.000 0.264 47 H C 0.458 175.777 175.328 -0.016 0.000 1.427 47 H CA -0.317 55.688 56.048 -0.071 0.000 1.103 47 H CB 0.295 30.096 29.762 0.066 0.000 1.572 47 H HN 0.771 nan 8.280 nan 0.000 0.511 48 G N 1.023 109.853 108.800 0.050 0.000 2.455 48 G HA2 -0.192 3.769 3.960 0.001 0.000 0.169 48 G HA3 -0.192 3.769 3.960 0.001 0.000 0.169 48 G C -0.443 174.469 174.900 0.020 0.000 1.074 48 G CA -0.677 44.444 45.100 0.036 0.000 0.796 48 G HN 0.436 nan 8.290 nan 0.000 0.489 49 c N 1.035 119.628 118.600 -0.010 0.000 2.364 49 c HA 0.603 5.173 4.570 0.001 0.000 0.324 49 c C 0.046 174.118 174.090 -0.030 0.000 1.234 49 c CA -1.438 54.883 56.329 -0.014 0.000 1.417 49 c CB 0.979 43.471 42.510 -0.030 0.000 2.101 49 c HN 0.553 nan 8.230 nan 0.000 0.466 50 N N 3.107 121.803 118.700 -0.008 0.000 2.434 50 N HA 0.573 5.313 4.740 0.001 0.000 0.272 50 N C -0.796 174.716 175.510 0.002 0.000 1.040 50 N CA -0.072 52.971 53.050 -0.011 0.000 0.956 50 N CB 1.101 39.593 38.487 0.008 0.000 1.108 50 N HN 0.588 nan 8.380 nan 0.000 0.481 51 L N 0.670 121.870 121.223 -0.038 0.000 2.325 51 L HA 0.619 4.960 4.340 0.001 0.000 0.278 51 L C 0.677 177.625 176.870 0.130 0.000 1.023 51 L CA -0.620 54.221 54.840 0.002 0.000 0.811 51 L CB 1.913 43.714 42.059 -0.429 0.000 1.249 51 L HN 0.325 nan 8.230 nan 0.000 0.431 52 T N 1.328 116.060 114.554 0.297 0.000 2.923 52 T HA 0.600 4.950 4.350 0.001 0.000 0.311 52 T C -1.331 173.561 174.700 0.320 0.000 1.183 52 T CA -0.318 61.935 62.100 0.255 0.000 1.020 52 T CB 1.990 70.951 68.868 0.154 0.000 1.165 52 T HN 0.254 nan 8.240 nan 0.000 0.482 53 V N 4.715 124.774 119.914 0.242 0.000 2.513 53 V HA 0.647 4.768 4.120 0.001 0.000 0.299 53 V C -0.127 176.040 176.094 0.122 0.000 1.035 53 V CA -0.713 61.700 62.300 0.188 0.000 0.889 53 V CB 1.794 33.713 31.823 0.159 0.000 0.988 53 V HN 0.833 nan 8.190 nan 0.000 0.440 54 K N 3.652 124.109 120.400 0.094 0.000 2.324 54 K HA 0.474 4.794 4.320 0.001 0.000 0.253 54 K C -0.918 175.705 176.600 0.039 0.000 0.932 54 K CA -0.732 55.588 56.287 0.055 0.000 0.799 54 K CB 1.339 33.859 32.500 0.034 0.000 1.154 54 K HN 0.634 nan 8.250 nan 0.000 0.425 55 N N 3.687 122.407 118.700 0.033 0.000 2.434 55 N HA 0.239 4.980 4.740 0.001 0.000 0.272 55 N C -0.582 174.933 175.510 0.009 0.000 1.040 55 N CA -0.227 52.838 53.050 0.024 0.000 0.956 55 N CB 1.216 39.719 38.487 0.027 0.000 1.108 55 N HN 0.517 nan 8.380 nan 0.000 0.481 56 M N 2.704 122.304 119.600 -0.001 0.000 3.718 56 M HA 0.256 4.737 4.480 0.001 0.000 0.421 56 M C -1.404 174.891 176.300 -0.008 0.000 1.795 56 M CA -0.515 54.780 55.300 -0.008 0.000 0.603 56 M CB -0.049 32.538 32.600 -0.022 0.000 1.428 56 M HN 0.357 nan 8.290 nan 0.000 0.514 57 c N 0.801 119.401 118.600 -0.000 0.000 2.604 57 c HA 0.903 5.474 4.570 0.001 0.000 0.396 57 c C 0.811 174.900 174.090 -0.002 0.000 1.282 57 c CA -0.405 55.924 56.329 0.000 0.000 2.292 57 c CB 0.065 42.579 42.510 0.006 0.000 2.633 57 c HN 0.791 nan 8.230 nan 0.000 0.620 58 S N 0.391 116.090 115.700 -0.003 0.000 2.625 58 S HA 0.715 5.186 4.470 0.001 0.000 0.271 58 S C -0.095 174.503 174.600 -0.004 0.000 1.161 58 S CA -0.058 58.140 58.200 -0.004 0.000 0.820 58 S CB 1.309 64.505 63.200 -0.006 0.000 1.137 58 S HN 0.984 nan 8.310 nan 0.000 0.470 59 A N 0.033 122.850 122.820 -0.004 0.000 1.984 59 A HA 0.249 4.569 4.320 0.001 0.000 0.214 59 A C 0.835 178.414 177.584 -0.007 0.000 1.173 59 A CA 0.742 52.776 52.037 -0.005 0.000 0.673 59 A CB -0.543 18.454 19.000 -0.004 0.000 0.830 59 A HN 0.790 nan 8.150 nan 0.000 0.453 60 D N 0.894 121.289 120.400 -0.008 0.000 2.455 60 D HA 0.427 5.067 4.640 0.001 0.000 0.234 60 D C 1.351 177.643 176.300 -0.013 0.000 1.224 60 D CA 0.560 54.554 54.000 -0.010 0.000 0.999 60 D CB 0.800 41.594 40.800 -0.010 0.000 1.072 60 D HN 0.235 nan 8.370 nan 0.000 0.514 61 A N 3.758 126.569 122.820 -0.014 0.000 1.948 61 A HA -0.249 4.071 4.320 0.001 0.000 0.220 61 A C 1.728 179.300 177.584 -0.021 0.000 1.177 61 A CA 1.692 53.718 52.037 -0.017 0.000 0.636 61 A CB -0.116 18.873 19.000 -0.018 0.000 0.815 61 A HN 0.473 nan 8.150 nan 0.000 0.449 62 D N -0.465 119.922 120.400 -0.021 0.000 2.194 62 D HA 0.157 4.797 4.640 0.001 0.000 0.204 62 D C 2.145 178.433 176.300 -0.020 0.000 0.964 62 D CA 1.114 55.100 54.000 -0.023 0.000 0.846 62 D CB -0.167 40.619 40.800 -0.023 0.000 0.962 62 D HN 0.454 nan 8.370 nan 0.000 0.490 63 A N 0.501 123.311 122.820 -0.016 0.000 1.930 63 A HA -0.226 4.094 4.320 0.001 0.000 0.217 63 A C 2.033 179.610 177.584 -0.013 0.000 1.175 63 A CA 1.265 53.295 52.037 -0.012 0.000 0.627 63 A CB -0.476 18.518 19.000 -0.010 0.000 0.815 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 Q N -0.681 119.109 119.800 -0.016 0.000 1.993 64 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 64 Q C 2.150 178.139 176.000 -0.019 0.000 0.984 64 Q CA 1.523 57.315 55.803 -0.018 0.000 0.837 64 Q CB -0.369 28.356 28.738 -0.021 0.000 0.902 64 Q HN 0.649 nan 8.270 nan 0.000 0.423 65 L N 0.959 122.168 121.223 -0.023 0.000 2.129 65 L HA -0.273 4.067 4.340 0.001 0.000 0.212 65 L C 1.611 178.471 176.870 -0.018 0.000 1.087 65 L CA 1.322 56.145 54.840 -0.027 0.000 0.757 65 L CB -0.134 41.900 42.059 -0.041 0.000 0.896 65 L HN 0.287 nan 8.230 nan 0.000 0.434 66 D N -0.543 119.848 120.400 -0.014 0.000 2.149 66 D HA -0.099 4.541 4.640 0.001 0.000 0.201 66 D C 2.170 178.474 176.300 0.005 0.000 0.972 66 D CA 1.247 55.244 54.000 -0.006 0.000 0.835 66 D CB 0.122 40.917 40.800 -0.008 0.000 0.966 66 D HN 0.484 nan 8.370 nan 0.000 0.476 67 A N 0.893 123.714 122.820 0.001 0.000 1.877 67 A HA -0.146 4.174 4.320 0.001 0.000 0.216 67 A C 2.559 180.152 177.584 0.014 0.000 1.186 67 A CA 1.286 53.326 52.037 0.005 0.000 0.620 67 A CB -0.849 18.148 19.000 -0.003 0.000 0.822 67 A HN 0.116 nan 8.150 nan 0.000 0.443 68 V N 0.257 120.178 119.914 0.012 0.000 2.233 68 V HA -0.305 3.816 4.120 0.001 0.000 0.247 68 V C 2.596 178.737 176.094 0.078 0.000 1.050 68 V CA 2.141 64.459 62.300 0.030 0.000 1.010 68 V CB -0.900 30.935 31.823 0.019 0.000 0.637 68 V HN 0.584 nan 8.190 nan 0.000 0.444 69 L N 0.040 121.317 121.223 0.089 0.000 2.043 69 L HA -0.247 4.094 4.340 0.001 0.000 0.212 69 L C 2.768 179.703 176.870 0.109 0.000 1.075 69 L CA 1.993 56.921 54.840 0.146 0.000 0.752 69 L CB -0.742 41.368 42.059 0.086 0.000 0.891 69 L HN 0.470 nan 8.230 nan 0.000 0.432 70 S N -0.287 115.451 115.700 0.063 0.000 2.365 70 S HA -0.278 4.192 4.470 0.001 0.000 0.221 70 S C 2.159 176.790 174.600 0.052 0.000 1.037 70 S CA 1.608 59.837 58.200 0.049 0.000 1.060 70 S CB -0.242 62.977 63.200 0.031 0.000 0.974 70 S HN 0.453 nan 8.310 nan 0.000 0.427 71 A N 1.826 124.672 122.820 0.043 0.000 1.873 71 A HA 0.002 4.322 4.320 0.001 0.000 0.218 71 A C 2.561 180.174 177.584 0.047 0.000 1.193 71 A CA 2.505 54.565 52.037 0.037 0.000 0.629 71 A CB -1.680 17.334 19.000 0.024 0.000 0.826 71 A HN 0.964 nan 8.150 nan 0.000 0.447 72 A N -1.345 121.509 122.820 0.056 0.000 1.948 72 A HA -0.136 4.185 4.320 0.001 0.000 0.220 72 A C 2.311 179.926 177.584 0.051 0.000 1.177 72 A CA 2.503 54.562 52.037 0.036 0.000 0.636 72 A CB -1.298 17.720 19.000 0.030 0.000 0.815 72 A HN 0.485 nan 8.150 nan 0.000 0.449 73 T N -0.877 113.718 114.554 0.068 0.000 2.812 73 T HA -0.105 4.245 4.350 0.001 0.000 0.264 73 T C 1.860 176.631 174.700 0.119 0.000 1.042 73 T CA 1.347 63.498 62.100 0.085 0.000 1.140 73 T CB -0.185 68.724 68.868 0.070 0.000 0.870 73 T HN 0.685 nan 8.240 nan 0.000 0.445 74 E N 0.570 120.820 120.200 0.082 0.000 2.023 74 E HA -0.178 4.173 4.350 0.001 0.000 0.196 74 E C 2.261 178.906 176.600 0.075 0.000 1.003 74 E CA 1.615 58.056 56.400 0.069 0.000 0.809 74 E CB -0.130 29.597 29.700 0.045 0.000 0.755 74 E HN 0.356 nan 8.360 nan 0.000 0.449 75 T N 0.119 114.715 114.554 0.071 0.000 2.624 75 T HA -0.266 4.085 4.350 0.001 0.000 0.268 75 T C 1.567 176.315 174.700 0.080 0.000 1.041 75 T CA 1.808 63.944 62.100 0.060 0.000 1.159 75 T CB -0.708 68.191 68.868 0.052 0.000 0.863 75 T HN 0.387 nan 8.240 nan 0.000 0.434 76 Y N 1.788 122.083 120.300 -0.007 0.000 2.207 76 Y HA -0.163 4.388 4.550 0.001 0.000 0.287 76 Y C 2.514 178.416 175.900 0.004 0.000 1.156 76 Y CA 1.369 59.468 58.100 -0.002 0.000 1.182 76 Y CB -0.351 38.112 38.460 0.006 0.000 0.979 76 Y HN 0.110 nan 8.280 nan 0.000 0.521 77 S N -0.208 115.576 115.700 0.140 0.000 2.481 77 S HA -0.059 4.411 4.470 0.001 0.000 0.231 77 S C 2.000 176.570 174.600 -0.050 0.000 0.996 77 S CA 0.812 59.041 58.200 0.048 0.000 0.942 77 S CB -0.540 62.725 63.200 0.108 0.000 0.768 77 S HN 0.710 nan 8.310 nan 0.000 0.520 78 G N 1.018 109.790 108.800 -0.047 0.000 2.572 78 G HA2 0.161 4.122 3.960 0.001 0.000 0.216 78 G HA3 0.161 4.122 3.960 0.001 0.000 0.216 78 G C 0.461 175.307 174.900 -0.091 0.000 1.133 78 G CA -0.115 44.955 45.100 -0.050 0.000 0.791 78 G HN 0.340 nan 8.290 nan 0.000 0.538 79 L N 1.481 122.607 121.223 -0.162 0.000 2.473 79 L HA 0.272 4.613 4.340 0.001 0.000 0.268 79 L C 1.275 178.043 176.870 -0.170 0.000 1.215 79 L CA -0.368 54.364 54.840 -0.180 0.000 0.823 79 L CB 0.510 42.401 42.059 -0.280 0.000 1.099 79 L HN 0.119 nan 8.230 nan 0.000 0.483 80 T N -2.017 112.459 114.554 -0.129 0.000 2.913 80 T HA 0.246 4.596 4.350 0.001 0.000 0.287 80 T C -1.886 172.732 174.700 -0.137 0.000 1.008 80 T CA -1.826 60.209 62.100 -0.109 0.000 1.067 80 T CB 1.498 70.321 68.868 -0.075 0.000 0.996 80 T HN 0.336 nan 8.240 nan 0.000 0.513 81 P HA -0.148 nan 4.420 nan 0.000 0.217 81 P C 1.397 178.607 177.300 -0.150 0.000 1.151 81 P CA 1.171 64.200 63.100 -0.118 0.000 0.849 81 P CB 0.120 31.771 31.700 -0.081 0.000 0.787 82 E N -0.434 119.682 120.200 -0.140 0.000 2.051 82 E HA -0.240 4.111 4.350 0.001 0.000 0.192 82 E C 2.036 178.476 176.600 -0.267 0.000 0.991 82 E CA 1.176 57.471 56.400 -0.176 0.000 0.799 82 E CB -0.195 29.445 29.700 -0.101 0.000 0.748 82 E HN 0.296 nan 8.360 nan 0.000 0.449 83 Q N 0.311 120.009 119.800 -0.170 0.000 2.016 83 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 83 Q C 2.240 178.128 176.000 -0.187 0.000 0.978 83 Q CA 1.353 57.086 55.803 -0.118 0.000 0.833 83 Q CB -0.068 28.632 28.738 -0.063 0.000 0.895 83 Q HN 0.136 nan 8.270 nan 0.000 0.427 84 K N 0.674 120.937 120.400 -0.228 0.000 2.107 84 K HA -0.246 4.075 4.320 0.001 0.000 0.211 84 K C 2.112 178.623 176.600 -0.149 0.000 1.049 84 K CA 1.367 57.515 56.287 -0.231 0.000 0.927 84 K CB -0.400 31.939 32.500 -0.269 0.000 0.714 84 K HN 0.205 nan 8.250 nan 0.000 0.452 85 A N 0.669 123.341 122.820 -0.247 0.000 2.042 85 A HA -0.206 4.114 4.320 0.001 0.000 0.222 85 A C 1.654 179.094 177.584 -0.240 0.000 1.167 85 A CA 1.564 53.441 52.037 -0.267 0.000 0.649 85 A CB -0.703 18.066 19.000 -0.385 0.000 0.809 85 A HN 0.333 nan 8.150 nan 0.000 0.457 86 Y N -0.767 119.487 120.300 -0.077 0.000 2.519 86 Y HA 0.006 4.556 4.550 0.001 0.000 0.287 86 Y C 2.393 178.187 175.900 -0.178 0.000 1.128 86 Y CA 0.248 58.287 58.100 -0.102 0.000 1.282 86 Y CB -0.730 37.675 38.460 -0.092 0.000 1.027 86 Y HN 0.102 nan 8.280 nan 0.000 0.551 87 V N 0.983 120.836 119.914 -0.102 0.000 2.287 87 V HA -0.235 3.885 4.120 0.001 0.000 0.248 87 V C -0.273 175.345 176.094 -0.794 0.000 1.053 87 V CA 1.934 63.957 62.300 -0.461 0.000 1.027 87 V CB -1.822 29.820 31.823 -0.302 0.000 0.646 87 V HN 0.237 nan 8.190 nan 0.000 0.447 88 P HA -0.222 nan 4.420 nan 0.000 0.217 88 P C 1.688 178.973 177.300 -0.025 0.000 1.151 88 P CA 2.243 65.340 63.100 -0.006 0.000 0.849 88 P CB -0.141 31.612 31.700 0.089 0.000 0.787 89 A N -1.310 121.471 122.820 -0.065 0.000 1.873 89 A HA -0.186 4.135 4.320 0.001 0.000 0.215 89 A C 2.157 179.713 177.584 -0.048 0.000 1.186 89 A CA 1.848 53.873 52.037 -0.019 0.000 0.616 89 A CB -1.393 17.611 19.000 0.008 0.000 0.823 89 A HN 0.094 nan 8.150 nan 0.000 0.442 90 M N -1.402 118.105 119.600 -0.154 0.000 2.065 90 M HA -0.143 4.337 4.480 0.001 0.000 0.259 90 M C 2.008 178.299 176.300 -0.014 0.000 1.069 90 M CA 1.603 56.825 55.300 -0.130 0.000 1.110 90 M CB -0.689 31.765 32.600 -0.243 0.000 1.328 90 M HN 0.414 nan 8.290 nan 0.000 0.405 91 F N 0.896 120.845 119.950 -0.001 0.000 2.027 91 F HA -0.256 4.271 4.527 0.001 0.000 0.297 91 F C 2.820 178.602 175.800 -0.031 0.000 1.129 91 F CA 1.878 59.862 58.000 -0.026 0.000 1.195 91 F CB -1.984 37.004 39.000 -0.021 0.000 0.960 91 F HN 0.154 nan 8.300 nan 0.000 0.485 92 T N 0.089 114.763 114.554 0.198 0.000 2.803 92 T HA -0.163 4.188 4.350 0.001 0.000 0.269 92 T C 2.176 176.915 174.700 0.066 0.000 1.052 92 T CA 1.333 63.495 62.100 0.104 0.000 1.136 92 T CB -0.702 68.217 68.868 0.084 0.000 0.864 92 T HN 0.319 nan 8.240 nan 0.000 0.467 93 A N 1.084 123.940 122.820 0.059 0.000 1.897 93 A HA 0.350 4.670 4.320 0.001 0.000 0.215 93 A C 2.420 180.031 177.584 0.044 0.000 1.181 93 A CA 1.475 53.537 52.037 0.041 0.000 0.620 93 A CB -0.648 18.369 19.000 0.028 0.000 0.821 93 A HN 0.511 nan 8.150 nan 0.000 0.443 94 A N -1.834 121.018 122.820 0.054 0.000 2.267 94 A HA 0.558 4.879 4.320 0.001 0.000 0.213 94 A C 1.509 179.101 177.584 0.014 0.000 1.192 94 A CA 0.571 52.636 52.037 0.047 0.000 0.851 94 A CB -0.019 19.021 19.000 0.066 0.000 0.881 94 A HN 0.404 nan 8.150 nan 0.000 0.494 95 L N -2.929 118.290 121.223 -0.007 0.000 3.066 95 L HA 0.239 4.580 4.340 0.001 0.000 0.272 95 L C -0.731 176.123 176.870 -0.026 0.000 1.101 95 L CA -0.152 54.635 54.840 -0.088 0.000 1.022 95 L CB 0.202 42.070 42.059 -0.318 0.000 1.600 95 L HN 0.286 nan 8.230 nan 0.000 0.559 96 N N 1.243 119.950 118.700 0.011 0.000 2.606 96 N HA -0.078 4.662 4.740 0.001 0.000 0.274 96 N C -1.197 174.329 175.510 0.027 0.000 1.242 96 N CA 0.478 53.546 53.050 0.030 0.000 0.648 96 N CB -1.065 37.444 38.487 0.036 0.000 0.904 96 N HN 0.276 nan 8.380 nan 0.000 0.550 97 I N 0.283 120.875 120.570 0.037 0.000 2.724 97 I HA 0.094 4.264 4.170 0.001 0.000 0.284 97 I C -0.308 175.845 176.117 0.060 0.000 1.388 97 I CA -0.863 60.456 61.300 0.032 0.000 1.081 97 I CB 1.512 39.504 38.000 -0.013 0.000 1.368 97 I HN 0.090 nan 8.210 nan 0.000 0.429 98 Q N 2.684 122.516 119.800 0.053 0.000 2.535 98 Q HA 0.491 4.832 4.340 0.001 0.000 0.228 98 Q C 0.084 176.129 176.000 0.074 0.000 1.062 98 Q CA 0.323 56.165 55.803 0.066 0.000 0.967 98 Q CB 1.411 30.178 28.738 0.048 0.000 1.273 98 Q HN 0.710 nan 8.270 nan 0.000 0.554 99 T N -1.232 113.380 114.554 0.096 0.000 3.610 99 T HA 0.202 4.553 4.350 0.001 0.000 0.419 99 T C -0.849 173.923 174.700 0.120 0.000 1.582 99 T CA -0.110 62.051 62.100 0.103 0.000 1.146 99 T CB 0.307 69.252 68.868 0.127 0.000 1.460 99 T HN 0.677 nan 8.240 nan 0.000 0.465 100 S N 2.413 118.166 115.700 0.089 0.000 2.655 100 S HA 0.443 4.913 4.470 0.001 0.000 0.265 100 S C 2.003 176.676 174.600 0.122 0.000 1.240 100 S CA -0.024 58.227 58.200 0.085 0.000 0.986 100 S CB 0.803 64.038 63.200 0.058 0.000 0.985 100 S HN 1.738 nan 8.310 nan 0.000 0.562 101 V N -0.276 119.707 119.914 0.115 0.000 3.241 101 V HA -0.021 4.099 4.120 0.001 0.000 0.269 101 V C 1.196 177.410 176.094 0.200 0.000 1.151 101 V CA 1.408 63.810 62.300 0.170 0.000 1.158 101 V CB -1.317 30.566 31.823 0.100 0.000 0.764 101 V HN 0.746 nan 8.190 nan 0.000 0.508 102 N N 1.432 120.207 118.700 0.124 0.000 2.607 102 N HA -0.036 4.704 4.740 0.001 0.000 0.207 102 N C 2.038 177.580 175.510 0.053 0.000 1.040 102 N CA 1.766 54.876 53.050 0.099 0.000 0.947 102 N CB -0.460 38.067 38.487 0.066 0.000 1.293 102 N HN 0.697 nan 8.380 nan 0.000 0.446 103 T N 0.074 114.651 114.554 0.039 0.000 3.052 103 T HA -0.026 4.325 4.350 0.001 0.000 0.270 103 T C 2.013 176.691 174.700 -0.037 0.000 1.147 103 T CA 0.568 62.672 62.100 0.006 0.000 1.089 103 T CB -0.606 68.270 68.868 0.013 0.000 0.875 103 T HN -0.146 nan 8.240 nan 0.000 0.541 104 V N 1.641 121.532 119.914 -0.037 0.000 2.214 104 V HA -0.229 3.892 4.120 0.001 0.000 0.247 104 V C 2.877 178.805 176.094 -0.277 0.000 1.051 104 V CA 2.135 64.335 62.300 -0.166 0.000 1.003 104 V CB -1.071 30.726 31.823 -0.044 0.000 0.635 104 V HN 0.479 nan 8.190 nan 0.000 0.447 105 V N 0.035 119.777 119.914 -0.287 0.000 2.277 105 V HA -0.387 3.733 4.120 0.001 0.000 0.253 105 V C 2.503 178.564 176.094 -0.055 0.000 1.067 105 V CA 2.770 64.957 62.300 -0.190 0.000 1.047 105 V CB -0.957 30.794 31.823 -0.120 0.000 0.649 105 V HN 0.494 nan 8.190 nan 0.000 0.447 106 R N -0.099 120.369 120.500 -0.052 0.000 2.061 106 R HA -0.173 4.167 4.340 0.001 0.000 0.230 106 R C 2.219 178.498 176.300 -0.034 0.000 1.140 106 R CA 2.063 58.146 56.100 -0.028 0.000 0.940 106 R CB -0.490 29.796 30.300 -0.022 0.000 0.839 106 R HN 0.534 nan 8.270 nan 0.000 0.429 107 D N 0.111 120.475 120.400 -0.059 0.000 2.149 107 D HA -0.226 4.414 4.640 0.001 0.000 0.194 107 D C 1.571 177.844 176.300 -0.046 0.000 1.001 107 D CA 1.215 55.176 54.000 -0.065 0.000 0.849 107 D CB -0.405 40.329 40.800 -0.110 0.000 0.939 107 D HN 0.178 nan 8.370 nan 0.000 0.449 108 F N 1.806 121.598 119.950 -0.263 0.000 2.046 108 F HA -0.169 4.358 4.527 0.001 0.000 0.297 108 F C 2.225 177.994 175.800 -0.051 0.000 1.123 108 F CA 1.597 59.467 58.000 -0.216 0.000 1.199 108 F CB -0.435 38.387 39.000 -0.297 0.000 0.972 108 F HN -0.077 nan 8.300 nan 0.000 0.474 109 E N 0.004 120.158 120.200 -0.076 0.000 2.086 109 E HA -0.296 4.054 4.350 0.001 0.000 0.200 109 E C 1.988 178.488 176.600 -0.167 0.000 1.012 109 E CA 1.530 57.840 56.400 -0.150 0.000 0.812 109 E CB -0.394 29.280 29.700 -0.044 0.000 0.743 109 E HN 0.485 nan 8.360 nan 0.000 0.453 110 N N 0.316 118.956 118.700 -0.100 0.000 2.058 110 N HA -0.195 4.545 4.740 0.001 0.000 0.191 110 N C 1.782 177.223 175.510 -0.114 0.000 1.037 110 N CA 1.161 54.159 53.050 -0.086 0.000 0.848 110 N CB -0.680 37.781 38.487 -0.044 0.000 1.021 110 N HN 0.262 nan 8.380 nan 0.000 0.422 111 Y N 2.516 122.693 120.300 -0.206 0.000 2.114 111 Y HA -0.247 4.303 4.550 0.001 0.000 0.282 111 Y C 2.296 178.040 175.900 -0.260 0.000 1.165 111 Y CA 1.467 59.444 58.100 -0.206 0.000 1.148 111 Y CB -0.542 37.795 38.460 -0.204 0.000 0.972 111 Y HN -0.198 nan 8.280 nan 0.000 0.504 112 V N 1.247 120.920 119.914 -0.402 0.000 2.220 112 V HA -0.377 3.743 4.120 0.001 0.000 0.246 112 V C 2.502 178.387 176.094 -0.349 0.000 1.049 112 V CA 2.400 64.429 62.300 -0.452 0.000 1.003 112 V CB -0.824 30.699 31.823 -0.501 0.000 0.634 112 V HN 0.321 nan 8.190 nan 0.000 0.444 113 K N 0.047 120.292 120.400 -0.259 0.000 2.052 113 K HA -0.287 4.033 4.320 0.001 0.000 0.215 113 K C 2.161 178.646 176.600 -0.192 0.000 1.053 113 K CA 2.137 58.314 56.287 -0.184 0.000 0.934 113 K CB -0.681 31.737 32.500 -0.137 0.000 0.717 113 K HN 0.629 nan 8.250 nan 0.000 0.450 114 Q N 0.007 119.675 119.800 -0.220 0.000 1.921 114 Q HA -0.139 4.201 4.340 0.001 0.000 0.208 114 Q C 2.291 178.145 176.000 -0.244 0.000 0.994 114 Q CA 2.343 58.022 55.803 -0.206 0.000 0.857 114 Q CB -0.574 28.038 28.738 -0.209 0.000 0.925 114 Q HN 0.358 nan 8.270 nan 0.000 0.421 115 T N 0.859 115.180 114.554 -0.388 0.000 2.624 115 T HA -0.238 4.113 4.350 0.001 0.000 0.268 115 T C 2.049 176.607 174.700 -0.237 0.000 1.041 115 T CA 1.582 63.457 62.100 -0.375 0.000 1.159 115 T CB -0.674 67.805 68.868 -0.648 0.000 0.863 115 T HN 0.395 nan 8.240 nan 0.000 0.434 116 c N 1.795 120.256 118.600 -0.232 0.000 2.449 116 c HA 0.065 4.635 4.570 0.001 0.000 0.283 116 c C 2.206 176.231 174.090 -0.108 0.000 1.453 116 c CA 0.027 56.269 56.329 -0.146 0.000 1.779 116 c CB -1.325 41.103 42.510 -0.136 0.000 1.779 116 c HN 0.535 nan 8.230 nan 0.000 0.546 117 N N 0.410 119.041 118.700 -0.116 0.000 2.205 117 N HA 0.066 4.807 4.740 0.001 0.000 0.201 117 N C 0.297 175.761 175.510 -0.076 0.000 1.128 117 N CA 0.137 53.136 53.050 -0.085 0.000 0.867 117 N CB 0.186 38.623 38.487 -0.083 0.000 0.996 117 N HN 0.340 nan 8.380 nan 0.000 0.503 118 S N 0.405 116.052 115.700 -0.088 0.000 2.559 118 S HA 0.014 4.485 4.470 0.001 0.000 0.282 118 S C 1.434 176.002 174.600 -0.053 0.000 1.336 118 S CA -0.136 58.021 58.200 -0.073 0.000 1.037 118 S CB 1.011 64.163 63.200 -0.079 0.000 0.853 118 S HN 0.193 nan 8.310 nan 0.000 0.523 119 S N 2.118 117.792 115.700 -0.043 0.000 2.382 119 S HA -0.138 4.333 4.470 0.001 0.000 0.228 119 S C 2.296 176.878 174.600 -0.030 0.000 1.027 119 S CA 0.952 59.132 58.200 -0.033 0.000 0.991 119 S CB -0.575 62.608 63.200 -0.027 0.000 0.823 119 S HN 0.809 nan 8.310 nan 0.000 0.469 120 A N 1.282 124.083 122.820 -0.032 0.000 1.917 120 A HA -0.125 4.195 4.320 0.001 0.000 0.219 120 A C 2.313 179.880 177.584 -0.027 0.000 1.182 120 A CA 2.012 54.033 52.037 -0.027 0.000 0.633 120 A CB -0.937 18.046 19.000 -0.027 0.000 0.819 120 A HN 0.368 nan 8.150 nan 0.000 0.448 121 V N -0.068 119.825 119.914 -0.036 0.000 2.249 121 V HA -0.182 3.939 4.120 0.001 0.000 0.239 121 V C 2.678 178.754 176.094 -0.029 0.000 1.038 121 V CA 1.726 64.006 62.300 -0.034 0.000 1.005 121 V CB -1.210 30.585 31.823 -0.047 0.000 0.646 121 V HN 0.593 nan 8.190 nan 0.000 0.455 122 V N -1.243 118.651 119.914 -0.034 0.000 2.568 122 V HA -0.204 3.916 4.120 0.001 0.000 0.253 122 V C 1.717 177.797 176.094 -0.022 0.000 1.072 122 V CA 2.331 64.614 62.300 -0.029 0.000 1.084 122 V CB -0.881 30.922 31.823 -0.033 0.000 0.676 122 V HN 0.522 nan 8.190 nan 0.000 0.469 123 D N 0.333 120.720 120.400 -0.022 0.000 2.340 123 D HA 0.064 4.704 4.640 0.001 0.000 0.220 123 D C 0.593 176.884 176.300 -0.015 0.000 1.039 123 D CA 0.159 54.148 54.000 -0.018 0.000 0.866 123 D CB -0.342 40.447 40.800 -0.017 0.000 0.913 123 D HN 0.466 nan 8.370 nan 0.000 0.523 124 N N 1.427 120.118 118.700 -0.015 0.000 2.431 124 N HA -0.033 4.707 4.740 0.001 0.000 0.265 124 N C 0.688 176.191 175.510 -0.011 0.000 1.184 124 N CA 0.170 53.212 53.050 -0.013 0.000 0.943 124 N CB 1.108 39.587 38.487 -0.014 0.000 1.080 124 N HN -0.173 nan 8.380 nan 0.000 0.477 125 K N 3.061 123.456 120.400 -0.009 0.000 2.373 125 K HA 0.189 4.509 4.320 0.001 0.000 0.202 125 K C -0.206 176.390 176.600 -0.006 0.000 1.025 125 K CA -0.370 55.913 56.287 -0.007 0.000 1.115 125 K CB -0.093 32.403 32.500 -0.007 0.000 0.858 125 K HN 0.388 nan 8.250 nan 0.000 0.525 126 L N 1.785 123.004 121.223 -0.008 0.000 2.456 126 L HA 0.144 4.484 4.340 0.001 0.000 0.277 126 L C 1.037 177.903 176.870 -0.007 0.000 1.124 126 L CA 0.591 55.426 54.840 -0.007 0.000 0.880 126 L CB 0.646 42.699 42.059 -0.010 0.000 1.192 126 L HN 0.131 nan 8.230 nan 0.000 0.463 127 K N 4.365 124.763 120.400 -0.005 0.000 2.002 127 K HA -0.055 4.265 4.320 0.001 0.000 0.209 127 K C 0.280 176.877 176.600 -0.005 0.000 1.048 127 K CA 1.337 57.622 56.287 -0.003 0.000 0.930 127 K CB 0.003 32.503 32.500 -0.000 0.000 0.714 127 K HN 0.623 nan 8.250 nan 0.000 0.438 128 I N 2.157 122.723 120.570 -0.006 0.000 2.312 128 I HA 0.135 4.305 4.170 0.001 0.000 0.291 128 I C -0.576 175.528 176.117 -0.021 0.000 1.031 128 I CA 0.214 61.508 61.300 -0.010 0.000 1.293 128 I CB 1.398 39.396 38.000 -0.004 0.000 1.403 128 I HN 0.121 nan 8.210 nan 0.000 0.484 129 Q N 5.072 124.850 119.800 -0.037 0.000 2.337 129 Q HA 0.476 4.816 4.340 0.001 0.000 0.266 129 Q C -0.850 175.090 176.000 -0.101 0.000 1.023 129 Q CA -0.966 54.802 55.803 -0.059 0.000 0.829 129 Q CB 2.040 30.744 28.738 -0.056 0.000 1.306 129 Q HN 0.489 nan 8.270 nan 0.000 0.449 130 N N 1.205 119.841 118.700 -0.107 0.000 2.455 130 N HA 0.260 5.000 4.740 0.001 0.000 0.280 130 N C -1.005 174.373 175.510 -0.221 0.000 1.055 130 N CA -0.193 52.768 53.050 -0.148 0.000 0.961 130 N CB 1.668 40.080 38.487 -0.125 0.000 1.121 130 N HN 0.218 nan 8.380 nan 0.000 0.476 131 V N 3.353 123.095 119.914 -0.287 0.000 2.350 131 V HA 0.402 4.522 4.120 0.001 0.000 0.276 131 V C -0.041 175.959 176.094 -0.158 0.000 1.028 131 V CA -0.575 61.527 62.300 -0.330 0.000 0.860 131 V CB 0.560 31.898 31.823 -0.809 0.000 0.990 131 V HN 0.447 nan 8.190 nan 0.000 0.453 132 I N 6.583 127.054 120.570 -0.166 0.000 2.493 132 I HA 0.400 4.570 4.170 0.001 0.000 0.279 132 I C 0.027 176.118 176.117 -0.044 0.000 1.045 132 I CA 0.046 61.221 61.300 -0.209 0.000 1.106 132 I CB 1.132 38.934 38.000 -0.330 0.000 1.216 132 I HN 0.337 nan 8.210 nan 0.000 0.459 133 I N 4.186 124.779 120.570 0.039 0.000 3.468 133 I HA 0.265 4.435 4.170 0.001 0.000 0.276 133 I C 0.968 177.108 176.117 0.038 0.000 1.182 133 I CA 0.034 61.376 61.300 0.071 0.000 0.881 133 I CB 0.700 38.775 38.000 0.124 0.000 1.609 133 I HN 0.637 nan 8.210 nan 0.000 0.780 134 D N -1.274 119.144 120.400 0.030 0.000 2.516 134 D HA 0.146 4.787 4.640 0.001 0.000 0.241 134 D C 0.089 176.372 176.300 -0.029 0.000 1.246 134 D CA -0.088 53.923 54.000 0.018 0.000 0.808 134 D CB 0.775 41.592 40.800 0.028 0.000 1.147 134 D HN 0.611 nan 8.370 nan 0.000 0.527 135 E N -0.635 119.526 120.200 -0.066 0.000 2.381 135 E HA 0.510 4.860 4.350 0.001 0.000 0.286 135 E C -2.219 174.232 176.600 -0.249 0.000 0.960 135 E CA -0.791 55.494 56.400 -0.192 0.000 0.793 135 E CB 2.118 31.760 29.700 -0.097 0.000 1.225 135 E HN 0.122 nan 8.360 nan 0.000 0.420 136 c N 4.322 122.603 118.600 -0.532 0.000 3.199 136 c HA 0.622 5.193 4.570 0.001 0.000 0.392 136 c C -2.125 171.583 174.090 -0.636 0.000 1.050 136 c CA -0.414 55.684 56.329 -0.385 0.000 1.222 136 c CB 0.373 42.788 42.510 -0.157 0.000 1.595 136 c HN 0.764 nan 8.230 nan 0.000 0.560 137 Y N 2.662 122.967 120.300 0.007 0.000 2.536 137 Y HA 0.771 5.321 4.550 0.000 0.000 0.347 137 Y C 0.646 176.564 175.900 0.031 0.000 1.000 137 Y CA 0.049 58.167 58.100 0.031 0.000 1.051 137 Y CB 2.398 40.859 38.460 0.001 0.000 1.259 137 Y HN 0.961 nan 8.280 nan 0.000 0.468 138 G N 0.239 109.157 108.800 0.197 0.000 2.667 138 G HA2 0.634 4.595 3.960 0.001 0.000 0.298 138 G HA3 0.634 4.595 3.960 0.001 0.000 0.298 138 G C -1.318 173.642 174.900 0.099 0.000 1.377 138 G CA -0.830 44.337 45.100 0.112 0.000 0.964 138 G HN 0.818 nan 8.290 nan 0.000 0.493 139 A N 1.990 124.847 122.820 0.062 0.000 2.425 139 A HA 0.576 4.897 4.320 0.001 0.000 0.242 139 A C -0.907 176.700 177.584 0.037 0.000 1.077 139 A CA -0.646 51.416 52.037 0.043 0.000 0.781 139 A CB 0.366 19.381 19.000 0.025 0.000 1.020 139 A HN 0.436 nan 8.150 nan 0.000 0.494 140 P HA -0.109 nan 4.420 nan 0.000 0.215 140 P C 1.728 179.036 177.300 0.014 0.000 1.157 140 P CA 1.885 64.997 63.100 0.020 0.000 0.868 140 P CB 0.013 31.721 31.700 0.013 0.000 0.788 141 G N -0.342 108.465 108.800 0.012 0.000 2.604 141 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 141 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 141 G C 0.381 175.288 174.900 0.011 0.000 1.265 141 G CA 1.072 46.177 45.100 0.009 0.000 0.804 141 G HN 0.457 nan 8.290 nan 0.000 0.579 142 S N 1.685 117.394 115.700 0.015 0.000 2.451 142 S HA 0.659 5.130 4.470 0.001 0.000 0.301 142 S C -2.676 171.938 174.600 0.023 0.000 1.116 142 S CA -1.481 56.729 58.200 0.017 0.000 1.093 142 S CB 2.899 66.108 63.200 0.016 0.000 1.017 142 S HN 0.299 nan 8.310 nan 0.000 0.482 143 P HA 0.301 nan 4.420 nan 0.000 0.278 143 P C -0.667 176.652 177.300 0.031 0.000 1.258 143 P CA -0.397 62.719 63.100 0.027 0.000 0.811 143 P CB 0.577 32.288 31.700 0.019 0.000 1.063 144 T N 1.714 116.290 114.554 0.036 0.000 2.806 144 T HA 0.244 4.595 4.350 0.001 0.000 0.290 144 T C 0.007 174.730 174.700 0.039 0.000 0.966 144 T CA -0.109 62.014 62.100 0.039 0.000 1.060 144 T CB -0.458 68.438 68.868 0.047 0.000 0.927 144 T HN 0.310 nan 8.240 nan 0.000 0.485 145 N N 2.968 121.695 118.700 0.045 0.000 2.457 145 N HA 0.446 5.187 4.740 0.001 0.000 0.250 145 N C -0.893 174.665 175.510 0.080 0.000 0.982 145 N CA -0.405 52.678 53.050 0.056 0.000 0.941 145 N CB 0.899 39.416 38.487 0.050 0.000 1.120 145 N HN 0.421 nan 8.380 nan 0.000 0.505 146 L N 1.201 122.490 121.223 0.111 0.000 2.325 146 L HA 0.512 4.852 4.340 0.001 0.000 0.278 146 L C 0.068 177.085 176.870 0.244 0.000 1.023 146 L CA -0.652 54.292 54.840 0.174 0.000 0.811 146 L CB 1.784 43.977 42.059 0.223 0.000 1.249 146 L HN 0.517 nan 8.230 nan 0.000 0.431 147 E N 2.344 122.672 120.200 0.212 0.000 2.224 147 E HA 0.308 4.658 4.350 0.001 0.000 0.265 147 E C -1.806 174.878 176.600 0.140 0.000 0.878 147 E CA -0.668 55.852 56.400 0.200 0.000 0.759 147 E CB 1.932 31.695 29.700 0.105 0.000 1.164 147 E HN 0.389 nan 8.360 nan 0.000 0.414 148 F N 5.808 125.730 119.950 -0.047 0.000 2.391 148 F HA 0.421 4.948 4.527 0.000 0.000 0.359 148 F C -0.527 175.187 175.800 -0.144 0.000 1.122 148 F CA -0.584 57.263 58.000 -0.254 0.000 1.120 148 F CB 0.530 39.071 39.000 -0.766 0.000 1.142 148 F HN 0.422 nan 8.300 nan 0.000 0.483 149 I N 5.880 126.168 120.570 -0.470 0.000 2.322 149 I HA 0.082 4.252 4.170 0.001 0.000 0.292 149 I C -0.086 175.855 176.117 -0.295 0.000 1.060 149 I CA -0.450 60.691 61.300 -0.265 0.000 1.309 149 I CB 0.352 38.220 38.000 -0.221 0.000 1.415 149 I HN 0.512 nan 8.210 nan 0.000 0.492 150 N N 4.738 123.419 118.700 -0.031 0.000 2.405 150 N HA 0.008 4.748 4.740 0.001 0.000 0.260 150 N C 1.238 176.748 175.510 0.001 0.000 1.152 150 N CA 0.006 53.097 53.050 0.067 0.000 0.948 150 N CB 0.927 39.486 38.487 0.119 0.000 1.111 150 N HN 0.681 nan 8.380 nan 0.000 0.485 151 T N 0.902 115.445 114.554 -0.018 0.000 2.904 151 T HA 0.109 4.459 4.350 0.001 0.000 0.267 151 T C 1.331 176.031 174.700 0.000 0.000 1.059 151 T CA 0.991 63.078 62.100 -0.023 0.000 1.137 151 T CB -0.276 68.573 68.868 -0.032 0.000 0.879 151 T HN 0.648 nan 8.240 nan 0.000 0.467 152 G N 0.614 109.425 108.800 0.019 0.000 2.211 152 G HA2 -0.089 3.871 3.960 0.001 0.000 0.201 152 G HA3 -0.089 3.871 3.960 0.001 0.000 0.201 152 G C 0.196 175.104 174.900 0.013 0.000 0.997 152 G CA 0.207 45.316 45.100 0.017 0.000 0.652 152 G HN 1.470 nan 8.290 nan 0.000 0.500 153 S N -0.718 114.990 115.700 0.014 0.000 2.548 153 S HA 0.769 5.239 4.470 0.001 0.000 0.286 153 S C 1.051 175.659 174.600 0.013 0.000 1.098 153 S CA 0.701 58.906 58.200 0.008 0.000 0.930 153 S CB 1.981 65.180 63.200 -0.002 0.000 1.070 153 S HN 0.507 nan 8.310 nan 0.000 0.480 154 S N 1.571 117.275 115.700 0.006 0.000 2.374 154 S HA -0.157 4.313 4.470 0.001 0.000 0.227 154 S C 1.722 176.323 174.600 0.002 0.000 1.037 154 S CA 1.786 59.989 58.200 0.005 0.000 1.024 154 S CB -0.485 62.712 63.200 -0.006 0.000 0.861 154 S HN 0.834 nan 8.310 nan 0.000 0.456 155 K N 0.809 121.203 120.400 -0.010 0.000 2.097 155 K HA -0.050 4.270 4.320 0.001 0.000 0.205 155 K C 2.219 178.809 176.600 -0.018 0.000 1.050 155 K CA 1.166 57.439 56.287 -0.022 0.000 0.938 155 K CB -0.509 31.972 32.500 -0.031 0.000 0.718 155 K HN 0.360 nan 8.250 nan 0.000 0.442 156 G N 0.826 109.621 108.800 -0.009 0.000 2.404 156 G HA2 -0.238 3.723 3.960 0.001 0.000 0.215 156 G HA3 -0.238 3.723 3.960 0.001 0.000 0.215 156 G C 1.219 176.118 174.900 -0.002 0.000 1.174 156 G CA 0.684 45.776 45.100 -0.013 0.000 0.780 156 G HN 0.283 nan 8.290 nan 0.000 0.537 157 N N 0.124 118.849 118.700 0.042 0.000 2.289 157 N HA -0.124 4.617 4.740 0.001 0.000 0.184 157 N C 2.069 177.665 175.510 0.143 0.000 1.016 157 N CA 1.104 54.233 53.050 0.132 0.000 0.872 157 N CB -0.756 37.874 38.487 0.239 0.000 0.973 157 N HN 0.382 nan 8.380 nan 0.000 0.433 158 c N 1.006 119.648 118.600 0.070 0.000 2.413 158 c HA 0.016 4.587 4.570 0.001 0.000 0.276 158 c C 2.719 176.842 174.090 0.056 0.000 1.248 158 c CA 1.285 57.645 56.329 0.051 0.000 1.742 158 c CB -1.151 41.354 42.510 -0.008 0.000 2.017 158 c HN 0.462 nan 8.230 nan 0.000 0.481 159 A N 0.625 123.457 122.820 0.020 0.000 1.873 159 A HA 0.031 4.351 4.320 0.001 0.000 0.215 159 A C 2.133 179.761 177.584 0.073 0.000 1.186 159 A CA 1.684 53.737 52.037 0.026 0.000 0.616 159 A CB -0.593 18.402 19.000 -0.009 0.000 0.823 159 A HN 0.552 nan 8.150 nan 0.000 0.442 160 I N 0.212 120.776 120.570 -0.010 0.000 2.208 160 I HA -0.236 3.935 4.170 0.001 0.000 0.245 160 I C 2.374 178.493 176.117 0.002 0.000 1.097 160 I CA 2.036 63.251 61.300 -0.142 0.000 1.363 160 I CB -1.084 36.597 38.000 -0.531 0.000 1.051 160 I HN 0.452 nan 8.210 nan 0.000 0.413 161 K N 0.975 121.488 120.400 0.189 0.000 2.057 161 K HA -0.120 4.200 4.320 0.001 0.000 0.206 161 K C 2.209 178.949 176.600 0.233 0.000 1.050 161 K CA 1.410 57.883 56.287 0.309 0.000 0.935 161 K CB -0.001 32.663 32.500 0.272 0.000 0.715 161 K HN 0.233 nan 8.250 nan 0.000 0.439 162 A N 1.153 124.113 122.820 0.234 0.000 1.902 162 A HA -0.146 4.175 4.320 0.001 0.000 0.217 162 A C 2.031 179.809 177.584 0.325 0.000 1.181 162 A CA 1.298 53.517 52.037 0.303 0.000 0.623 162 A CB -0.605 18.620 19.000 0.374 0.000 0.818 162 A HN 0.382 nan 8.150 nan 0.000 0.443 163 L N -0.820 120.590 121.223 0.311 0.000 2.017 163 L HA -0.138 4.203 4.340 0.001 0.000 0.208 163 L C 2.530 179.484 176.870 0.141 0.000 1.073 163 L CA 2.628 57.600 54.840 0.220 0.000 0.745 163 L CB -0.469 41.684 42.059 0.156 0.000 0.894 163 L HN 0.526 nan 8.230 nan 0.000 0.432 164 M N -1.074 118.615 119.600 0.147 0.000 2.108 164 M HA -0.280 4.200 4.480 0.001 0.000 0.261 164 M C 2.207 178.600 176.300 0.155 0.000 1.066 164 M CA 1.865 57.260 55.300 0.160 0.000 1.107 164 M CB -0.189 32.552 32.600 0.235 0.000 1.356 164 M HN 0.369 nan 8.290 nan 0.000 0.406 165 Q N -0.020 119.877 119.800 0.163 0.000 2.135 165 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 165 Q C 2.085 178.152 176.000 0.112 0.000 0.981 165 Q CA 1.670 57.553 55.803 0.133 0.000 0.856 165 Q CB -0.357 28.461 28.738 0.133 0.000 0.902 165 Q HN 0.573 nan 8.270 nan 0.000 0.425 166 L N -0.223 121.073 121.223 0.121 0.000 2.044 166 L HA -0.144 4.196 4.340 0.001 0.000 0.205 166 L C 2.440 179.348 176.870 0.063 0.000 1.075 166 L CA 1.179 56.080 54.840 0.102 0.000 0.747 166 L CB -0.621 41.511 42.059 0.122 0.000 0.903 166 L HN 0.234 nan 8.230 nan 0.000 0.435 167 T N -0.709 113.885 114.554 0.067 0.000 2.635 167 T HA -0.249 4.101 4.350 0.001 0.000 0.267 167 T C 1.881 176.617 174.700 0.060 0.000 1.040 167 T CA 2.307 64.441 62.100 0.057 0.000 1.156 167 T CB -0.545 68.364 68.868 0.069 0.000 0.863 167 T HN 0.575 nan 8.240 nan 0.000 0.430 168 T N 0.546 115.145 114.554 0.075 0.000 2.849 168 T HA -0.089 4.261 4.350 0.001 0.000 0.270 168 T C 1.749 176.489 174.700 0.067 0.000 1.066 168 T CA 0.869 63.008 62.100 0.065 0.000 1.130 168 T CB -0.238 68.665 68.868 0.058 0.000 0.864 168 T HN 0.148 nan 8.240 nan 0.000 0.481 169 K N 1.188 121.623 120.400 0.059 0.000 2.555 169 K HA 0.340 4.661 4.320 0.001 0.000 0.193 169 K C 2.034 178.649 176.600 0.025 0.000 1.032 169 K CA 0.770 57.088 56.287 0.051 0.000 1.004 169 K CB -0.321 32.201 32.500 0.036 0.000 0.804 169 K HN 0.603 nan 8.250 nan 0.000 0.496 170 A N 0.603 123.436 122.820 0.021 0.000 2.220 170 A HA -0.020 4.301 4.320 0.001 0.000 0.211 170 A C 1.879 179.466 177.584 0.006 0.000 1.176 170 A CA 0.760 52.792 52.037 -0.008 0.000 0.834 170 A CB -0.197 18.797 19.000 -0.011 0.000 0.868 170 A HN 0.313 nan 8.150 nan 0.000 0.488 171 T N -2.664 111.925 114.554 0.058 0.000 3.088 171 T HA -0.074 4.277 4.350 0.001 0.000 0.259 171 T C 1.626 176.402 174.700 0.126 0.000 1.122 171 T CA 1.540 63.696 62.100 0.093 0.000 1.095 171 T CB -0.841 68.103 68.868 0.128 0.000 0.930 171 T HN 0.461 nan 8.240 nan 0.000 0.508 172 T N -0.808 113.811 114.554 0.109 0.000 3.118 172 T HA 0.046 4.396 4.350 0.001 0.000 0.260 172 T C 1.805 176.417 174.700 -0.147 0.000 1.139 172 T CA 0.246 62.326 62.100 -0.034 0.000 1.085 172 T CB -0.209 68.656 68.868 -0.004 0.000 0.934 172 T HN 0.221 nan 8.240 nan 0.000 0.518 173 Q N 0.685 120.418 119.800 -0.110 0.000 2.339 173 Q HA 0.258 4.598 4.340 0.001 0.000 0.205 173 Q C 2.444 178.359 176.000 -0.142 0.000 0.925 173 Q CA 0.720 56.424 55.803 -0.166 0.000 0.898 173 Q CB -0.058 28.542 28.738 -0.230 0.000 1.013 173 Q HN 0.818 nan 8.270 nan 0.000 0.504 174 I N -1.538 118.979 120.570 -0.087 0.000 2.233 174 I HA 0.094 4.264 4.170 0.001 0.000 0.243 174 I C 1.088 177.170 176.117 -0.058 0.000 1.093 174 I CA 0.573 61.837 61.300 -0.060 0.000 1.380 174 I CB -0.389 37.601 38.000 -0.018 0.000 1.067 174 I HN -0.167 nan 8.210 nan 0.000 0.413 175 A N 2.868 125.652 122.820 -0.060 0.000 2.395 175 A HA 0.517 4.838 4.320 0.001 0.000 0.286 175 A C -1.946 175.562 177.584 -0.126 0.000 1.193 175 A CA -1.069 50.926 52.037 -0.070 0.000 0.852 175 A CB -0.985 17.988 19.000 -0.045 0.000 1.118 175 A HN 0.271 nan 8.150 nan 0.000 0.524 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.045 63.100 -0.092 0.000 0.800 176 P CB 0.000 31.664 31.700 -0.060 0.000 0.726