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 2cn6_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IQKPDCDDWE SGLNAMECAL DATA SEQUENCE HLDKNVNQSL LELHKLATDK NDPHLCDFIE THYLNEQVKA IKELGDHVTN DATA SEQUENCE LRKMGAPESG LAEYLFDKHT LG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.705 174.700 0.009 0.000 1.109 5 T CA 0.000 62.108 62.100 0.014 0.000 1.349 5 T CB 0.000 68.873 68.868 0.008 0.000 0.612 6 S N 2.746 118.453 115.700 0.011 0.000 2.558 6 S HA 0.050 4.518 4.470 -0.003 0.000 0.291 6 S C 1.792 176.387 174.600 -0.009 0.000 1.306 6 S CA 0.767 58.966 58.200 -0.003 0.000 1.056 6 S CB 0.697 63.892 63.200 -0.008 0.000 0.836 6 S HN 0.852 nan 8.310 nan 0.000 0.504 7 Q N 3.206 122.997 119.800 -0.015 0.000 2.291 7 Q HA -0.098 4.240 4.340 -0.003 0.000 0.206 7 Q C 1.537 177.521 176.000 -0.026 0.000 0.976 7 Q CA 1.863 57.656 55.803 -0.018 0.000 0.875 7 Q CB -0.520 28.207 28.738 -0.018 0.000 0.927 7 Q HN 0.728 nan 8.270 nan 0.000 0.450 8 V N -1.957 117.935 119.914 -0.037 0.000 3.590 8 V HA 0.190 4.308 4.120 -0.003 0.000 0.265 8 V C 1.130 177.186 176.094 -0.063 0.000 1.239 8 V CA -0.111 62.156 62.300 -0.056 0.000 1.117 8 V CB -0.507 31.270 31.823 -0.077 0.000 0.818 8 V HN 0.182 nan 8.190 nan 0.000 0.451 9 R N 1.914 122.391 120.500 -0.039 0.000 2.458 9 R HA 0.251 4.590 4.340 -0.003 0.000 0.303 9 R C -0.195 176.103 176.300 -0.003 0.000 1.013 9 R CA 0.414 56.505 56.100 -0.015 0.000 1.026 9 R CB 0.066 30.387 30.300 0.035 0.000 0.948 9 R HN 0.747 nan 8.270 nan 0.000 0.417 10 Q N 3.755 123.555 119.800 0.000 0.000 2.281 10 Q HA 0.066 4.405 4.340 -0.003 0.000 0.263 10 Q C -0.991 175.040 176.000 0.051 0.000 0.989 10 Q CA -0.573 55.238 55.803 0.014 0.000 0.852 10 Q CB 1.219 29.949 28.738 -0.014 0.000 1.337 10 Q HN 0.781 nan 8.270 nan 0.000 0.418 11 N N 1.984 120.727 118.700 0.073 0.000 2.714 11 N HA -0.253 4.485 4.740 -0.003 0.000 0.250 11 N C -2.067 173.558 175.510 0.191 0.000 1.117 11 N CA 0.992 54.104 53.050 0.103 0.000 0.719 11 N CB -0.928 37.609 38.487 0.083 0.000 1.081 11 N HN 0.564 nan 8.380 nan 0.000 0.557 12 Y N 1.465 121.771 120.300 0.009 0.000 2.575 12 Y HA 0.349 4.897 4.550 -0.003 0.000 0.326 12 Y C 0.099 176.013 175.900 0.023 0.000 0.979 12 Y CA -1.179 56.932 58.100 0.018 0.000 1.286 12 Y CB 0.068 38.521 38.460 -0.012 0.000 1.093 12 Y HN 0.143 nan 8.280 nan 0.000 0.501 13 H N 4.526 123.478 119.070 -0.197 0.000 2.848 13 H HA 0.002 4.557 4.556 -0.003 0.000 0.341 13 H C 1.129 176.256 175.328 -0.334 0.000 1.060 13 H CA 1.045 56.970 56.048 -0.205 0.000 1.444 13 H CB 1.160 30.835 29.762 -0.145 0.000 1.446 13 H HN 0.884 nan 8.280 nan 0.000 0.583 14 Q N 2.599 122.185 119.800 -0.357 0.000 2.197 14 Q HA -0.225 4.113 4.340 -0.003 0.000 0.211 14 Q C 0.895 176.877 176.000 -0.029 0.000 0.993 14 Q CA 2.266 57.961 55.803 -0.180 0.000 0.883 14 Q CB 0.233 28.853 28.738 -0.197 0.000 0.916 14 Q HN 0.684 nan 8.270 nan 0.000 0.418 15 D N -1.109 119.438 120.400 0.244 0.000 2.149 15 D HA -0.068 4.570 4.640 -0.003 0.000 0.201 15 D C 1.938 178.203 176.300 -0.059 0.000 0.972 15 D CA 1.060 55.103 54.000 0.072 0.000 0.835 15 D CB -0.113 40.681 40.800 -0.010 0.000 0.966 15 D HN 0.092 nan 8.370 nan 0.000 0.476 16 S N 0.317 115.936 115.700 -0.135 0.000 2.355 16 S HA -0.158 4.310 4.470 -0.003 0.000 0.222 16 S C 1.840 176.265 174.600 -0.291 0.000 1.031 16 S CA 0.906 58.970 58.200 -0.227 0.000 0.993 16 S CB -0.170 62.850 63.200 -0.299 0.000 0.859 16 S HN 0.359 nan 8.310 nan 0.000 0.453 17 E N 1.485 121.376 120.200 -0.515 0.000 2.070 17 E HA -0.228 4.120 4.350 -0.003 0.000 0.197 17 E C 2.077 178.660 176.600 -0.029 0.000 1.004 17 E CA 1.286 57.541 56.400 -0.241 0.000 0.805 17 E CB -0.278 29.310 29.700 -0.188 0.000 0.744 17 E HN 0.485 nan 8.360 nan 0.000 0.451 18 A N 0.943 123.738 122.820 -0.041 0.000 1.930 18 A HA -0.014 4.304 4.320 -0.003 0.000 0.217 18 A C 2.382 179.968 177.584 0.004 0.000 1.175 18 A CA 1.622 53.659 52.037 0.001 0.000 0.627 18 A CB -0.678 18.312 19.000 -0.016 0.000 0.815 18 A HN 0.429 nan 8.150 nan 0.000 0.443 19 A N -0.152 122.657 122.820 -0.018 0.000 1.972 19 A HA -0.052 4.266 4.320 -0.003 0.000 0.219 19 A C 1.968 179.558 177.584 0.010 0.000 1.169 19 A CA 1.561 53.593 52.037 -0.008 0.000 0.635 19 A CB -0.422 18.565 19.000 -0.022 0.000 0.810 19 A HN 0.397 nan 8.150 nan 0.000 0.446 20 I N 0.567 121.148 120.570 0.019 0.000 2.286 20 I HA -0.158 4.011 4.170 -0.003 0.000 0.245 20 I C 1.865 178.011 176.117 0.047 0.000 1.104 20 I CA 1.109 62.428 61.300 0.031 0.000 1.397 20 I CB -1.503 36.533 38.000 0.061 0.000 1.072 20 I HN 0.303 nan 8.210 nan 0.000 0.417 21 N N 1.110 119.850 118.700 0.066 0.000 2.120 21 N HA -0.151 4.588 4.740 -0.003 0.000 0.188 21 N C 1.928 177.481 175.510 0.071 0.000 1.024 21 N CA 1.074 54.176 53.050 0.086 0.000 0.852 21 N CB -0.229 38.335 38.487 0.127 0.000 1.003 21 N HN 0.396 nan 8.380 nan 0.000 0.424 22 R N 0.433 120.964 120.500 0.051 0.000 2.081 22 R HA -0.106 4.232 4.340 -0.003 0.000 0.235 22 R C 2.104 178.435 176.300 0.051 0.000 1.131 22 R CA 1.042 57.167 56.100 0.042 0.000 0.960 22 R CB -0.232 30.082 30.300 0.023 0.000 0.856 22 R HN 0.198 nan 8.270 nan 0.000 0.436 23 Q N 1.207 121.035 119.800 0.047 0.000 2.084 23 Q HA -0.082 4.257 4.340 -0.003 0.000 0.202 23 Q C 1.892 177.948 176.000 0.092 0.000 0.978 23 Q CA 1.409 57.247 55.803 0.057 0.000 0.844 23 Q CB -0.175 28.573 28.738 0.017 0.000 0.898 23 Q HN 0.315 nan 8.270 nan 0.000 0.426 24 I N 0.668 121.289 120.570 0.087 0.000 2.151 24 I HA -0.351 3.817 4.170 -0.003 0.000 0.243 24 I C 2.415 178.605 176.117 0.121 0.000 1.080 24 I CA 1.550 62.916 61.300 0.110 0.000 1.339 24 I CB -0.516 37.538 38.000 0.090 0.000 1.039 24 I HN 0.419 nan 8.210 nan 0.000 0.409 25 N N 1.000 119.763 118.700 0.105 0.000 2.120 25 N HA -0.204 4.535 4.740 -0.003 0.000 0.188 25 N C 2.008 177.611 175.510 0.155 0.000 1.024 25 N CA 1.320 54.437 53.050 0.113 0.000 0.852 25 N CB 0.007 38.542 38.487 0.081 0.000 1.003 25 N HN 0.200 nan 8.380 nan 0.000 0.424 26 L N 2.082 123.391 121.223 0.144 0.000 2.093 26 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 26 L C 2.117 179.137 176.870 0.250 0.000 1.085 26 L CA 1.565 56.519 54.840 0.189 0.000 0.755 26 L CB -0.521 41.616 42.059 0.131 0.000 0.904 26 L HN 0.063 nan 8.230 nan 0.000 0.435 27 E N -0.194 120.138 120.200 0.221 0.000 2.072 27 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 27 E C 2.319 179.039 176.600 0.200 0.000 0.985 27 E CA 1.445 57.989 56.400 0.241 0.000 0.801 27 E CB -0.431 29.437 29.700 0.281 0.000 0.750 27 E HN 0.522 nan 8.360 nan 0.000 0.452 28 L N 0.006 121.337 121.223 0.181 0.000 2.056 28 L HA -0.195 4.144 4.340 -0.003 0.000 0.207 28 L C 2.616 179.597 176.870 0.185 0.000 1.078 28 L CA 1.214 56.139 54.840 0.142 0.000 0.749 28 L CB -0.548 41.577 42.059 0.109 0.000 0.901 28 L HN 0.115 nan 8.230 nan 0.000 0.433 29 Y N 0.878 121.249 120.300 0.118 0.000 2.128 29 Y HA -0.304 4.244 4.550 -0.003 0.000 0.284 29 Y C 2.474 178.455 175.900 0.135 0.000 1.154 29 Y CA 1.359 59.550 58.100 0.151 0.000 1.149 29 Y CB -0.356 38.173 38.460 0.116 0.000 0.976 29 Y HN 0.102 nan 8.280 nan 0.000 0.505 30 A N -0.967 121.877 122.820 0.040 0.000 1.933 30 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 30 A C 2.510 180.067 177.584 -0.045 0.000 1.175 30 A CA 1.901 53.877 52.037 -0.102 0.000 0.628 30 A CB -1.439 17.624 19.000 0.105 0.000 0.814 30 A HN 0.516 nan 8.150 nan 0.000 0.444 31 S N -2.060 113.696 115.700 0.093 0.000 2.383 31 S HA -0.196 4.273 4.470 -0.003 0.000 0.229 31 S C 1.928 176.615 174.600 0.145 0.000 1.030 31 S CA 1.690 59.966 58.200 0.128 0.000 1.002 31 S CB -0.486 62.766 63.200 0.087 0.000 0.829 31 S HN 0.622 nan 8.310 nan 0.000 0.467 32 Y N 1.959 122.211 120.300 -0.079 0.000 2.220 32 Y HA 0.031 4.580 4.550 -0.003 0.000 0.291 32 Y C 2.365 178.181 175.900 -0.140 0.000 1.129 32 Y CA 0.618 58.670 58.100 -0.079 0.000 1.161 32 Y CB -0.941 37.482 38.460 -0.061 0.000 0.997 32 Y HN 0.094 nan 8.280 nan 0.000 0.522 33 V N -0.544 119.204 119.914 -0.276 0.000 2.282 33 V HA -0.362 3.757 4.120 -0.003 0.000 0.249 33 V C 2.121 177.971 176.094 -0.407 0.000 1.057 33 V CA 2.275 64.317 62.300 -0.430 0.000 1.032 33 V CB -1.064 30.355 31.823 -0.674 0.000 0.645 33 V HN 0.320 nan 8.190 nan 0.000 0.447 34 Y N -0.725 119.454 120.300 -0.202 0.000 2.242 34 Y HA -0.134 4.415 4.550 -0.002 0.000 0.291 34 Y C 2.122 177.992 175.900 -0.050 0.000 1.137 34 Y CA 1.159 59.158 58.100 -0.168 0.000 1.181 34 Y CB -0.642 37.781 38.460 -0.062 0.000 0.989 34 Y HN 0.198 nan 8.280 nan 0.000 0.527 35 L N -0.841 120.486 121.223 0.173 0.000 2.046 35 L HA -0.176 4.163 4.340 -0.003 0.000 0.208 35 L C 2.578 179.608 176.870 0.266 0.000 1.077 35 L CA 2.120 57.099 54.840 0.233 0.000 0.747 35 L CB -1.169 41.050 42.059 0.267 0.000 0.896 35 L HN 0.174 nan 8.230 nan 0.000 0.432 36 S N -0.918 114.866 115.700 0.139 0.000 2.356 36 S HA -0.244 4.224 4.470 -0.003 0.000 0.223 36 S C 2.059 176.804 174.600 0.243 0.000 1.032 36 S CA 1.842 60.161 58.200 0.198 0.000 1.005 36 S CB -0.278 63.036 63.200 0.190 0.000 0.867 36 S HN 0.525 nan 8.310 nan 0.000 0.449 37 M N 0.731 120.257 119.600 -0.124 0.000 2.086 37 M HA -0.091 4.387 4.480 -0.003 0.000 0.261 37 M C 2.599 179.066 176.300 0.278 0.000 1.067 37 M CA 1.653 56.735 55.300 -0.363 0.000 1.116 37 M CB -0.663 31.338 32.600 -0.998 0.000 1.348 37 M HN 0.456 nan 8.290 nan 0.000 0.407 38 S N -0.238 115.655 115.700 0.321 0.000 2.368 38 S HA -0.210 4.258 4.470 -0.003 0.000 0.226 38 S C 1.718 176.430 174.600 0.187 0.000 1.044 38 S CA 1.663 60.068 58.200 0.343 0.000 1.062 38 S CB -0.373 62.919 63.200 0.154 0.000 0.931 38 S HN 0.488 nan 8.310 nan 0.000 0.440 39 Y N -0.234 120.222 120.300 0.261 0.000 2.516 39 Y HA 0.052 4.600 4.550 -0.003 0.000 0.291 39 Y C 2.066 178.073 175.900 0.179 0.000 1.131 39 Y CA 0.863 59.081 58.100 0.198 0.000 1.281 39 Y CB -0.508 38.041 38.460 0.149 0.000 1.013 39 Y HN 0.500 nan 8.280 nan 0.000 0.554 40 Y N -0.490 119.919 120.300 0.182 0.000 2.165 40 Y HA -0.289 4.259 4.550 -0.003 0.000 0.286 40 Y C 1.527 177.336 175.900 -0.151 0.000 1.155 40 Y CA 1.539 59.634 58.100 -0.008 0.000 1.164 40 Y CB -0.778 37.658 38.460 -0.040 0.000 0.978 40 Y HN 0.058 nan 8.280 nan 0.000 0.513 41 F N 0.045 120.044 119.950 0.082 0.000 2.558 41 F HA -0.008 4.518 4.527 -0.003 0.000 0.298 41 F C 1.940 177.716 175.800 -0.040 0.000 1.119 41 F CA 1.393 59.382 58.000 -0.019 0.000 1.451 41 F CB -0.478 38.641 39.000 0.198 0.000 1.091 41 F HN 0.139 nan 8.300 nan 0.000 0.563 42 D N -0.153 120.308 120.400 0.102 0.000 2.355 42 D HA -0.027 4.612 4.640 -0.003 0.000 0.218 42 D C 0.765 177.087 176.300 0.038 0.000 1.004 42 D CA 0.125 54.160 54.000 0.059 0.000 0.880 42 D CB 0.152 40.965 40.800 0.022 0.000 0.911 42 D HN 0.046 nan 8.370 nan 0.000 0.528 43 R N 0.825 121.299 120.500 -0.044 0.000 2.679 43 R HA 0.030 4.368 4.340 -0.003 0.000 0.268 43 R C 1.388 177.654 176.300 -0.056 0.000 1.044 43 R CA 0.561 56.620 56.100 -0.068 0.000 1.105 43 R CB 0.468 30.655 30.300 -0.188 0.000 0.989 43 R HN 0.323 nan 8.270 nan 0.000 0.447 44 D N 1.666 122.051 120.400 -0.024 0.000 2.264 44 D HA -0.166 4.472 4.640 -0.003 0.000 0.208 44 D C 0.271 176.557 176.300 -0.023 0.000 0.966 44 D CA 1.040 55.034 54.000 -0.010 0.000 0.864 44 D CB 0.039 40.841 40.800 0.003 0.000 0.933 44 D HN 0.602 nan 8.370 nan 0.000 0.499 45 D N 0.265 120.633 120.400 -0.054 0.000 2.342 45 D HA 0.030 4.669 4.640 -0.003 0.000 0.221 45 D C 1.470 177.715 176.300 -0.092 0.000 1.101 45 D CA -0.228 53.739 54.000 -0.055 0.000 0.837 45 D CB 0.632 41.404 40.800 -0.046 0.000 0.938 45 D HN 0.252 nan 8.370 nan 0.000 0.508 46 V N -0.129 119.707 119.914 -0.131 0.000 3.278 46 V HA 0.450 4.568 4.120 -0.003 0.000 0.215 46 V C 1.035 177.123 176.094 -0.010 0.000 1.287 46 V CA 0.257 62.466 62.300 -0.152 0.000 1.302 46 V CB -0.561 30.967 31.823 -0.492 0.000 1.228 46 V HN 0.299 nan 8.190 nan 0.000 0.523 47 A N 0.843 123.668 122.820 0.007 0.000 2.800 47 A HA -0.182 4.136 4.320 -0.003 0.000 0.292 47 A C -0.160 177.500 177.584 0.126 0.000 1.474 47 A CA 0.765 52.842 52.037 0.067 0.000 0.744 47 A CB -2.173 16.862 19.000 0.058 0.000 1.044 47 A HN 0.479 nan 8.150 nan 0.000 0.489 48 L N -0.474 120.861 121.223 0.186 0.000 2.356 48 L HA 0.341 4.679 4.340 -0.003 0.000 0.264 48 L C 1.290 178.279 176.870 0.199 0.000 1.029 48 L CA -0.498 54.465 54.840 0.205 0.000 0.897 48 L CB 1.165 43.345 42.059 0.201 0.000 1.256 48 L HN 0.410 nan 8.230 nan 0.000 0.444 49 K N 0.704 121.166 120.400 0.104 0.000 2.217 49 K HA -0.033 4.286 4.320 -0.003 0.000 0.202 49 K C 1.421 178.035 176.600 0.023 0.000 1.051 49 K CA 0.907 57.229 56.287 0.059 0.000 0.952 49 K CB 0.230 32.740 32.500 0.017 0.000 0.736 49 K HN 0.531 nan 8.250 nan 0.000 0.453 50 N N 0.023 118.712 118.700 -0.018 0.000 2.290 50 N HA -0.041 4.697 4.740 -0.003 0.000 0.179 50 N C 1.581 176.989 175.510 -0.171 0.000 1.016 50 N CA 0.863 53.839 53.050 -0.124 0.000 0.871 50 N CB -0.130 38.218 38.487 -0.232 0.000 0.987 50 N HN 0.053 nan 8.380 nan 0.000 0.431 51 F N 2.121 121.911 119.950 -0.267 0.000 2.091 51 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 51 F C 2.501 178.198 175.800 -0.172 0.000 1.103 51 F CA 1.361 59.107 58.000 -0.423 0.000 1.228 51 F CB -0.506 38.012 39.000 -0.803 0.000 0.984 51 F HN 0.028 nan 8.300 nan 0.000 0.477 52 A N -0.017 122.931 122.820 0.212 0.000 1.877 52 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 52 A C 2.217 179.852 177.584 0.084 0.000 1.186 52 A CA 1.861 54.029 52.037 0.218 0.000 0.620 52 A CB -0.638 18.436 19.000 0.122 0.000 0.822 52 A HN 0.345 nan 8.150 nan 0.000 0.443 53 K N -1.799 118.613 120.400 0.020 0.000 2.057 53 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 53 K C 1.999 178.597 176.600 -0.003 0.000 1.049 53 K CA 1.649 57.935 56.287 -0.001 0.000 0.931 53 K CB -0.437 32.046 32.500 -0.028 0.000 0.714 53 K HN 0.582 nan 8.250 nan 0.000 0.440 54 Y N 0.991 121.154 120.300 -0.227 0.000 2.081 54 Y HA -0.289 4.259 4.550 -0.003 0.000 0.280 54 Y C 1.902 177.639 175.900 -0.273 0.000 1.163 54 Y CA 1.690 59.587 58.100 -0.339 0.000 1.135 54 Y CB -0.377 37.697 38.460 -0.643 0.000 0.970 54 Y HN -0.083 nan 8.280 nan 0.000 0.498 55 F N -0.912 119.045 119.950 0.011 0.000 2.234 55 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 55 F C 2.143 177.865 175.800 -0.130 0.000 1.087 55 F CA 0.903 58.852 58.000 -0.084 0.000 1.340 55 F CB -1.126 37.982 39.000 0.180 0.000 1.031 55 F HN 0.164 nan 8.300 nan 0.000 0.500 56 L N -0.306 120.960 121.223 0.072 0.000 2.046 56 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 56 L C 2.478 179.287 176.870 -0.102 0.000 1.077 56 L CA 1.940 56.759 54.840 -0.034 0.000 0.747 56 L CB -1.042 41.018 42.059 0.001 0.000 0.896 56 L HN 0.195 nan 8.230 nan 0.000 0.432 57 H N -1.197 117.800 119.070 -0.121 0.000 2.353 57 H HA -0.152 4.403 4.556 -0.003 0.000 0.300 57 H C 2.117 177.296 175.328 -0.248 0.000 1.090 57 H CA 1.961 57.939 56.048 -0.116 0.000 1.327 57 H CB 0.149 29.806 29.762 -0.173 0.000 1.383 57 H HN 0.357 nan 8.280 nan 0.000 0.508 58 Q N -0.075 119.426 119.800 -0.498 0.000 2.124 58 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 58 Q C 2.617 178.340 176.000 -0.462 0.000 0.977 58 Q CA 1.398 56.787 55.803 -0.690 0.000 0.850 58 Q CB -0.805 27.175 28.738 -1.263 0.000 0.901 58 Q HN 0.452 nan 8.270 nan 0.000 0.429 59 S N -0.062 115.482 115.700 -0.259 0.000 2.356 59 S HA -0.198 4.271 4.470 -0.003 0.000 0.223 59 S C 1.748 176.251 174.600 -0.163 0.000 1.032 59 S CA 1.424 59.569 58.200 -0.091 0.000 1.005 59 S CB -0.195 62.959 63.200 -0.078 0.000 0.867 59 S HN 0.560 nan 8.310 nan 0.000 0.449 60 H N 0.645 119.633 119.070 -0.136 0.000 2.352 60 H HA -0.015 4.540 4.556 -0.002 0.000 0.299 60 H C 2.391 177.566 175.328 -0.256 0.000 1.097 60 H CA 1.827 57.779 56.048 -0.161 0.000 1.311 60 H CB -0.085 29.584 29.762 -0.155 0.000 1.377 60 H HN 0.535 nan 8.280 nan 0.000 0.504 61 E N 0.440 120.454 120.200 -0.309 0.000 2.077 61 E HA -0.170 4.179 4.350 -0.003 0.000 0.193 61 E C 2.094 178.329 176.600 -0.609 0.000 0.989 61 E CA 0.924 57.049 56.400 -0.459 0.000 0.800 61 E CB 0.122 29.500 29.700 -0.537 0.000 0.746 61 E HN 0.506 nan 8.360 nan 0.000 0.452 62 E N 0.596 120.557 120.200 -0.398 0.000 2.077 62 E HA -0.213 4.136 4.350 -0.003 0.000 0.193 62 E C 2.110 178.664 176.600 -0.076 0.000 0.989 62 E CA 0.946 57.201 56.400 -0.242 0.000 0.800 62 E CB -0.215 29.503 29.700 0.029 0.000 0.746 62 E HN 0.073 nan 8.360 nan 0.000 0.452 63 R N 1.599 122.077 120.500 -0.037 0.000 2.081 63 R HA -0.141 4.198 4.340 -0.003 0.000 0.235 63 R C 1.942 178.266 176.300 0.040 0.000 1.131 63 R CA 1.454 57.573 56.100 0.031 0.000 0.960 63 R CB -0.199 30.130 30.300 0.048 0.000 0.856 63 R HN -0.015 nan 8.270 nan 0.000 0.436 64 E N 0.151 120.343 120.200 -0.015 0.000 2.110 64 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 64 E C 2.035 178.721 176.600 0.143 0.000 0.988 64 E CA 1.639 58.056 56.400 0.028 0.000 0.804 64 E CB -0.485 29.203 29.700 -0.019 0.000 0.745 64 E HN 0.698 nan 8.360 nan 0.000 0.458 65 H N 0.402 119.513 119.070 0.070 0.000 2.387 65 H HA -0.035 4.519 4.556 -0.003 0.000 0.299 65 H C 2.084 177.584 175.328 0.287 0.000 1.090 65 H CA 0.757 56.904 56.048 0.165 0.000 1.332 65 H CB 0.088 29.968 29.762 0.197 0.000 1.386 65 H HN 0.192 nan 8.280 nan 0.000 0.516 66 A N 1.413 124.426 122.820 0.321 0.000 1.883 66 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 66 A C 2.117 179.817 177.584 0.193 0.000 1.186 66 A CA 1.816 53.993 52.037 0.234 0.000 0.624 66 A CB -0.374 18.722 19.000 0.160 0.000 0.822 66 A HN 0.461 nan 8.150 nan 0.000 0.444 67 E N -0.626 119.670 120.200 0.160 0.000 2.110 67 E HA -0.204 4.145 4.350 -0.003 0.000 0.193 67 E C 2.093 178.779 176.600 0.143 0.000 0.988 67 E CA 1.323 57.794 56.400 0.119 0.000 0.804 67 E CB -0.128 29.623 29.700 0.084 0.000 0.745 67 E HN 0.647 nan 8.360 nan 0.000 0.458 68 K N 0.835 121.362 120.400 0.211 0.000 2.148 68 K HA -0.121 4.197 4.320 -0.003 0.000 0.204 68 K C 2.032 178.843 176.600 0.353 0.000 1.050 68 K CA 0.735 57.182 56.287 0.267 0.000 0.942 68 K CB 0.058 32.730 32.500 0.287 0.000 0.724 68 K HN 0.083 nan 8.250 nan 0.000 0.446 69 L N 0.274 121.706 121.223 0.348 0.000 2.156 69 L HA -0.097 4.242 4.340 -0.003 0.000 0.208 69 L C 2.433 179.336 176.870 0.055 0.000 1.095 69 L CA 0.823 55.775 54.840 0.187 0.000 0.770 69 L CB -0.180 41.970 42.059 0.152 0.000 0.914 69 L HN 0.229 nan 8.230 nan 0.000 0.439 70 M N -0.537 119.111 119.600 0.079 0.000 2.159 70 M HA -0.234 4.245 4.480 -0.003 0.000 0.263 70 M C 2.353 178.655 176.300 0.003 0.000 1.063 70 M CA 1.653 56.972 55.300 0.031 0.000 1.110 70 M CB -0.335 32.287 32.600 0.037 0.000 1.374 70 M HN 0.107 nan 8.290 nan 0.000 0.411 71 K N 0.729 121.146 120.400 0.028 0.000 2.057 71 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 71 K C 2.037 178.613 176.600 -0.040 0.000 1.049 71 K CA 1.076 57.370 56.287 0.010 0.000 0.931 71 K CB -0.173 32.358 32.500 0.052 0.000 0.714 71 K HN 0.253 nan 8.250 nan 0.000 0.440 72 L N 1.572 122.746 121.223 -0.083 0.000 2.056 72 L HA -0.195 4.143 4.340 -0.003 0.000 0.207 72 L C 2.295 179.018 176.870 -0.245 0.000 1.078 72 L CA 1.899 56.591 54.840 -0.247 0.000 0.749 72 L CB -1.037 40.601 42.059 -0.702 0.000 0.901 72 L HN 0.316 nan 8.230 nan 0.000 0.433 73 Q N 0.597 120.302 119.800 -0.159 0.000 2.061 73 Q HA -0.227 4.111 4.340 -0.003 0.000 0.204 73 Q C 1.955 177.876 176.000 -0.131 0.000 0.984 73 Q CA 2.364 58.109 55.803 -0.096 0.000 0.846 73 Q CB -0.173 28.560 28.738 -0.008 0.000 0.902 73 Q HN 0.497 nan 8.270 nan 0.000 0.421 74 N N -0.188 118.450 118.700 -0.103 0.000 2.188 74 N HA -0.134 4.605 4.740 -0.003 0.000 0.184 74 N C 1.611 177.041 175.510 -0.134 0.000 1.018 74 N CA 1.196 54.187 53.050 -0.099 0.000 0.858 74 N CB -0.188 38.257 38.487 -0.070 0.000 0.989 74 N HN 0.423 nan 8.380 nan 0.000 0.426 75 Q N -0.006 119.704 119.800 -0.149 0.000 2.181 75 Q HA -0.029 4.310 4.340 -0.003 0.000 0.205 75 Q C 1.231 177.074 176.000 -0.262 0.000 0.980 75 Q CA 1.025 56.727 55.803 -0.168 0.000 0.862 75 Q CB 0.136 28.791 28.738 -0.138 0.000 0.905 75 Q HN 0.191 nan 8.270 nan 0.000 0.429 76 R N -1.297 118.967 120.500 -0.393 0.000 2.300 76 R HA 0.095 4.433 4.340 -0.003 0.000 0.199 76 R C 1.077 177.120 176.300 -0.429 0.000 0.920 76 R CA 0.785 56.525 56.100 -0.600 0.000 1.046 76 R CB 0.658 30.202 30.300 -1.260 0.000 0.984 76 R HN 0.414 nan 8.270 nan 0.000 0.493 77 G N 0.243 108.896 108.800 -0.245 0.000 2.141 77 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.242 77 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.242 77 G C 0.525 175.429 174.900 0.008 0.000 0.982 77 G CA 0.074 45.116 45.100 -0.097 0.000 0.662 77 G HN 0.578 nan 8.290 nan 0.000 0.527 78 G N -0.835 107.989 108.800 0.040 0.000 2.634 78 G HA2 0.547 4.505 3.960 -0.003 0.000 0.255 78 G HA3 0.547 4.505 3.960 -0.003 0.000 0.255 78 G C -0.067 174.883 174.900 0.084 0.000 1.205 78 G CA -0.541 44.695 45.100 0.226 0.000 0.884 78 G HN 0.302 nan 8.290 nan 0.000 0.549 79 R N -0.117 120.441 120.500 0.096 0.000 2.437 79 R HA 0.311 4.649 4.340 -0.003 0.000 0.310 79 R C -0.197 176.021 176.300 -0.137 0.000 0.955 79 R CA -0.803 55.263 56.100 -0.056 0.000 0.851 79 R CB 1.514 31.791 30.300 -0.037 0.000 1.161 79 R HN 0.451 nan 8.270 nan 0.000 0.446 80 I N 3.995 124.415 120.570 -0.250 0.000 2.533 80 I HA 0.083 4.251 4.170 -0.003 0.000 0.284 80 I C -0.248 175.620 176.117 -0.415 0.000 1.109 80 I CA 0.509 61.693 61.300 -0.194 0.000 1.412 80 I CB 0.185 38.105 38.000 -0.133 0.000 1.396 80 I HN 0.269 nan 8.210 nan 0.000 0.543 81 F N 6.885 126.847 119.950 0.020 0.000 2.445 81 F HA 0.463 4.988 4.527 -0.003 0.000 0.348 81 F C -0.082 175.729 175.800 0.018 0.000 1.125 81 F CA -0.449 57.560 58.000 0.016 0.000 0.983 81 F CB 1.131 40.138 39.000 0.011 0.000 1.198 81 F HN 0.178 nan 8.300 nan 0.000 0.436 82 L N 4.047 125.363 121.223 0.155 0.000 2.379 82 L HA 0.482 4.821 4.340 -0.003 0.000 0.269 82 L C -0.189 176.745 176.870 0.107 0.000 1.084 82 L CA -0.754 54.146 54.840 0.100 0.000 0.802 82 L CB 0.981 43.072 42.059 0.054 0.000 1.175 82 L HN 0.462 nan 8.230 nan 0.000 0.448 83 Q N 0.488 120.337 119.800 0.082 0.000 2.416 83 Q HA 0.331 4.670 4.340 -0.003 0.000 0.279 83 Q C -1.299 174.735 176.000 0.057 0.000 1.101 83 Q CA -1.037 54.806 55.803 0.067 0.000 0.830 83 Q CB 1.623 30.395 28.738 0.056 0.000 1.402 83 Q HN 0.443 nan 8.270 nan 0.000 0.445 84 D N 0.959 121.390 120.400 0.051 0.000 2.548 84 D HA 0.015 4.653 4.640 -0.003 0.000 0.231 84 D C -0.058 176.287 176.300 0.075 0.000 1.142 84 D CA 0.738 54.772 54.000 0.055 0.000 0.866 84 D CB 0.390 41.223 40.800 0.056 0.000 1.190 84 D HN 0.280 nan 8.370 nan 0.000 0.469 85 I N 2.780 123.399 120.570 0.081 0.000 2.297 85 I HA 0.019 4.187 4.170 -0.003 0.000 0.291 85 I C 0.658 176.935 176.117 0.267 0.000 1.033 85 I CA -0.752 60.639 61.300 0.151 0.000 1.253 85 I CB 0.526 38.547 38.000 0.036 0.000 1.396 85 I HN -0.038 nan 8.210 nan 0.000 0.476 86 Q N 6.124 126.115 119.800 0.318 0.000 2.364 86 Q HA 0.084 4.423 4.340 -0.003 0.000 0.267 86 Q C 0.031 176.326 176.000 0.492 0.000 0.999 86 Q CA -0.131 55.860 55.803 0.314 0.000 0.886 86 Q CB 0.886 29.716 28.738 0.152 0.000 1.243 86 Q HN 0.583 nan 8.270 nan 0.000 0.415 87 K N 1.941 122.533 120.400 0.320 0.000 2.414 87 K HA 0.284 4.603 4.320 -0.003 0.000 0.272 87 K C -2.284 174.385 176.600 0.115 0.000 0.993 87 K CA -1.261 55.101 56.287 0.125 0.000 0.964 87 K CB -0.257 32.272 32.500 0.048 0.000 0.925 87 K HN 0.157 nan 8.250 nan 0.000 0.487 88 P HA -0.015 nan 4.420 nan 0.000 0.269 88 P C -0.230 177.086 177.300 0.027 0.000 1.217 88 P CA -0.245 62.879 63.100 0.039 0.000 0.783 88 P CB 0.442 32.168 31.700 0.043 0.000 0.898 89 D N -0.345 120.097 120.400 0.070 0.000 2.221 89 D HA -0.080 4.558 4.640 -0.003 0.000 0.204 89 D C 0.204 176.341 176.300 -0.272 0.000 0.982 89 D CA 1.251 55.220 54.000 -0.051 0.000 0.857 89 D CB -0.119 40.689 40.800 0.013 0.000 0.934 89 D HN 0.293 nan 8.370 nan 0.000 0.475 90 C N 0.155 119.107 119.300 -0.580 0.000 2.561 90 C HA 0.316 4.774 4.460 -0.003 0.000 0.319 90 C C 1.159 175.623 174.990 -0.877 0.000 1.198 90 C CA -1.001 57.453 59.018 -0.941 0.000 1.665 90 C CB 2.353 29.101 27.740 -1.653 0.000 2.258 90 C HN 0.202 nan 8.230 nan 0.000 0.493 91 D N 0.036 120.054 120.400 -0.636 0.000 2.379 91 D HA 0.026 4.664 4.640 -0.003 0.000 0.218 91 D C -0.107 175.913 176.300 -0.467 0.000 1.006 91 D CA 0.988 54.744 54.000 -0.406 0.000 0.893 91 D CB 0.301 40.971 40.800 -0.217 0.000 1.019 91 D HN 0.611 nan 8.370 nan 0.000 0.503 92 D N -0.580 119.446 120.400 -0.623 0.000 2.425 92 D HA 0.079 4.717 4.640 -0.003 0.000 0.240 92 D C -0.305 175.446 176.300 -0.915 0.000 1.080 92 D CA -0.638 53.033 54.000 -0.548 0.000 0.836 92 D CB 0.728 41.384 40.800 -0.239 0.000 1.125 92 D HN -0.047 nan 8.370 nan 0.000 0.525 93 W N 3.123 123.627 121.300 -1.326 0.000 3.278 93 W HA 0.196 4.854 4.660 -0.002 0.000 0.308 93 W C 1.519 177.656 176.519 -0.638 0.000 1.253 93 W CA -0.276 56.495 57.345 -0.957 0.000 1.759 93 W CB 0.381 29.303 29.460 -0.897 0.000 1.093 93 W HN 0.606 nan 8.180 nan 0.000 0.648 94 E N -1.002 118.975 120.200 -0.372 0.000 4.625 94 E HA -0.290 4.058 4.350 -0.003 0.000 0.165 94 E C 0.500 177.181 176.600 0.135 0.000 1.173 94 E CA 1.837 58.223 56.400 -0.023 0.000 2.452 94 E CB -1.463 28.227 29.700 -0.017 0.000 1.745 94 E HN 0.211 nan 8.360 nan 0.000 0.486 95 S N -2.252 113.552 115.700 0.173 0.000 2.611 95 S HA 0.553 5.022 4.470 -0.003 0.000 0.268 95 S C 0.817 175.636 174.600 0.365 0.000 1.156 95 S CA -0.286 58.056 58.200 0.237 0.000 0.817 95 S CB 1.211 64.492 63.200 0.135 0.000 1.122 95 S HN 0.362 nan 8.310 nan 0.000 0.466 96 G N 0.495 109.408 108.800 0.189 0.000 2.446 96 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.217 96 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.217 96 G C 1.212 176.259 174.900 0.245 0.000 1.168 96 G CA 1.192 46.213 45.100 -0.132 0.000 0.771 96 G HN 0.836 nan 8.290 nan 0.000 0.551 97 L N 1.244 122.559 121.223 0.153 0.000 2.017 97 L HA -0.014 4.324 4.340 -0.003 0.000 0.208 97 L C 2.308 179.276 176.870 0.164 0.000 1.073 97 L CA 2.617 57.533 54.840 0.127 0.000 0.745 97 L CB -0.944 41.151 42.059 0.061 0.000 0.894 97 L HN 0.298 nan 8.230 nan 0.000 0.432 98 N N -0.275 118.523 118.700 0.163 0.000 2.120 98 N HA -0.177 4.561 4.740 -0.003 0.000 0.188 98 N C 1.805 177.436 175.510 0.203 0.000 1.024 98 N CA 1.684 54.828 53.050 0.157 0.000 0.852 98 N CB -0.290 38.273 38.487 0.128 0.000 1.003 98 N HN 0.519 nan 8.380 nan 0.000 0.424 99 A N 0.292 123.274 122.820 0.270 0.000 1.902 99 A HA -0.120 4.199 4.320 -0.003 0.000 0.217 99 A C 2.190 179.896 177.584 0.203 0.000 1.181 99 A CA 1.351 53.491 52.037 0.172 0.000 0.623 99 A CB -0.492 18.718 19.000 0.350 0.000 0.818 99 A HN 0.312 nan 8.150 nan 0.000 0.443 100 M N -0.339 119.495 119.600 0.389 0.000 2.117 100 M HA -0.125 4.353 4.480 -0.003 0.000 0.262 100 M C 1.936 178.393 176.300 0.262 0.000 1.065 100 M CA 1.460 57.005 55.300 0.409 0.000 1.114 100 M CB -1.397 31.403 32.600 0.333 0.000 1.361 100 M HN 0.545 nan 8.290 nan 0.000 0.408 101 E N -0.530 119.785 120.200 0.193 0.000 2.051 101 E HA -0.197 4.151 4.350 -0.003 0.000 0.192 101 E C 2.171 178.866 176.600 0.159 0.000 0.991 101 E CA 1.550 58.041 56.400 0.151 0.000 0.799 101 E CB -0.167 29.600 29.700 0.111 0.000 0.748 101 E HN 0.481 nan 8.360 nan 0.000 0.449 102 C N 0.799 120.184 119.300 0.142 0.000 2.413 102 C HA -0.136 4.323 4.460 -0.003 0.000 0.276 102 C C 2.926 177.969 174.990 0.088 0.000 1.248 102 C CA 0.848 59.945 59.018 0.133 0.000 1.742 102 C CB -1.036 26.793 27.740 0.147 0.000 2.017 102 C HN 0.520 nan 8.230 nan 0.000 0.481 103 A N 0.196 123.056 122.820 0.066 0.000 1.902 103 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 103 A C 2.046 179.754 177.584 0.207 0.000 1.181 103 A CA 1.749 53.867 52.037 0.134 0.000 0.623 103 A CB -0.685 18.573 19.000 0.429 0.000 0.818 103 A HN 0.501 nan 8.150 nan 0.000 0.443 104 L N -0.718 120.637 121.223 0.220 0.000 2.012 104 L HA -0.190 4.149 4.340 -0.003 0.000 0.210 104 L C 2.338 179.311 176.870 0.172 0.000 1.073 104 L CA 2.962 57.915 54.840 0.188 0.000 0.748 104 L CB -0.947 41.212 42.059 0.167 0.000 0.891 104 L HN 0.619 nan 8.230 nan 0.000 0.431 105 H N -1.157 117.967 119.070 0.090 0.000 2.353 105 H HA -0.188 4.366 4.556 -0.003 0.000 0.300 105 H C 2.018 177.394 175.328 0.081 0.000 1.090 105 H CA 2.182 58.277 56.048 0.079 0.000 1.327 105 H CB -0.214 29.594 29.762 0.075 0.000 1.383 105 H HN 0.369 nan 8.280 nan 0.000 0.508 106 L N 0.411 121.678 121.223 0.074 0.000 2.012 106 L HA -0.147 4.192 4.340 -0.003 0.000 0.210 106 L C 1.563 178.451 176.870 0.031 0.000 1.073 106 L CA 2.282 57.133 54.840 0.018 0.000 0.748 106 L CB -0.690 41.341 42.059 -0.047 0.000 0.891 106 L HN 0.246 nan 8.230 nan 0.000 0.431 107 D N -0.758 119.694 120.400 0.087 0.000 2.219 107 D HA -0.135 4.503 4.640 -0.003 0.000 0.205 107 D C 2.122 178.465 176.300 0.071 0.000 0.970 107 D CA 0.995 55.067 54.000 0.121 0.000 0.851 107 D CB 0.063 40.965 40.800 0.171 0.000 0.943 107 D HN 0.386 nan 8.370 nan 0.000 0.488 108 K N -0.026 120.389 120.400 0.025 0.000 2.155 108 K HA -0.018 4.300 4.320 -0.003 0.000 0.203 108 K C 1.554 178.133 176.600 -0.036 0.000 1.052 108 K CA 0.562 56.848 56.287 -0.001 0.000 0.948 108 K CB 0.087 32.583 32.500 -0.006 0.000 0.728 108 K HN 0.036 nan 8.250 nan 0.000 0.448 109 N N 0.780 119.423 118.700 -0.096 0.000 2.142 109 N HA -0.121 4.617 4.740 -0.003 0.000 0.186 109 N C 1.805 177.321 175.510 0.009 0.000 1.023 109 N CA 0.882 53.887 53.050 -0.076 0.000 0.852 109 N CB -0.407 38.005 38.487 -0.126 0.000 0.998 109 N HN -0.089 nan 8.380 nan 0.000 0.424 110 V N 1.444 121.390 119.914 0.054 0.000 2.407 110 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 110 V C 2.145 178.293 176.094 0.090 0.000 1.055 110 V CA 1.507 63.867 62.300 0.099 0.000 1.049 110 V CB -0.662 31.254 31.823 0.154 0.000 0.662 110 V HN 0.333 nan 8.190 nan 0.000 0.455 111 N N 0.183 118.928 118.700 0.075 0.000 2.084 111 N HA -0.221 4.517 4.740 -0.003 0.000 0.190 111 N C 1.868 177.406 175.510 0.047 0.000 1.030 111 N CA 1.791 54.880 53.050 0.065 0.000 0.849 111 N CB -0.268 38.250 38.487 0.051 0.000 1.012 111 N HN 0.453 nan 8.380 nan 0.000 0.423 112 Q N 0.187 120.006 119.800 0.031 0.000 2.061 112 Q HA -0.094 4.244 4.340 -0.003 0.000 0.204 112 Q C 2.112 178.131 176.000 0.032 0.000 0.984 112 Q CA 2.037 57.855 55.803 0.024 0.000 0.846 112 Q CB -0.971 27.772 28.738 0.009 0.000 0.902 112 Q HN 0.366 nan 8.270 nan 0.000 0.421 113 S N -1.085 114.637 115.700 0.036 0.000 2.368 113 S HA -0.091 4.378 4.470 -0.003 0.000 0.225 113 S C 1.843 176.471 174.600 0.047 0.000 1.030 113 S CA 1.175 59.398 58.200 0.038 0.000 0.999 113 S CB -0.286 62.939 63.200 0.041 0.000 0.844 113 S HN 0.489 nan 8.310 nan 0.000 0.459 114 L N 0.866 122.124 121.223 0.060 0.000 2.093 114 L HA -0.048 4.290 4.340 -0.003 0.000 0.208 114 L C 2.454 179.374 176.870 0.084 0.000 1.085 114 L CA 0.974 55.855 54.840 0.067 0.000 0.755 114 L CB -0.477 41.635 42.059 0.088 0.000 0.904 114 L HN 0.349 nan 8.230 nan 0.000 0.435 115 L N -0.581 120.683 121.223 0.068 0.000 2.046 115 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 115 L C 2.490 179.418 176.870 0.097 0.000 1.077 115 L CA 1.364 56.247 54.840 0.073 0.000 0.747 115 L CB -0.522 41.560 42.059 0.038 0.000 0.896 115 L HN 0.277 nan 8.230 nan 0.000 0.432 116 E N 0.074 120.312 120.200 0.063 0.000 2.153 116 E HA -0.239 4.109 4.350 -0.003 0.000 0.194 116 E C 2.321 178.948 176.600 0.045 0.000 0.988 116 E CA 0.923 57.351 56.400 0.047 0.000 0.811 116 E CB -0.082 29.633 29.700 0.026 0.000 0.746 116 E HN 0.432 nan 8.360 nan 0.000 0.466 117 L N 0.677 121.933 121.223 0.055 0.000 2.093 117 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 117 L C 2.714 179.618 176.870 0.057 0.000 1.085 117 L CA 1.146 56.012 54.840 0.043 0.000 0.755 117 L CB -0.255 41.830 42.059 0.043 0.000 0.904 117 L HN 0.335 nan 8.230 nan 0.000 0.435 118 H N 0.475 119.557 119.070 0.021 0.000 2.389 118 H HA -0.219 4.335 4.556 -0.003 0.000 0.299 118 H C 2.164 177.501 175.328 0.015 0.000 1.081 118 H CA 1.838 57.903 56.048 0.027 0.000 1.345 118 H CB 0.238 30.018 29.762 0.029 0.000 1.393 118 H HN 0.284 nan 8.280 nan 0.000 0.520 119 K N 0.323 120.777 120.400 0.090 0.000 2.063 119 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 119 K C 2.384 178.946 176.600 -0.064 0.000 1.048 119 K CA 1.374 57.681 56.287 0.034 0.000 0.928 119 K CB -0.185 32.348 32.500 0.055 0.000 0.713 119 K HN 0.211 nan 8.250 nan 0.000 0.442 120 L N 1.084 122.270 121.223 -0.061 0.000 2.083 120 L HA -0.096 4.242 4.340 -0.003 0.000 0.209 120 L C 2.213 179.013 176.870 -0.116 0.000 1.083 120 L CA 2.042 56.829 54.840 -0.088 0.000 0.752 120 L CB -0.726 41.291 42.059 -0.071 0.000 0.899 120 L HN 0.260 nan 8.230 nan 0.000 0.433 121 A N -1.475 121.261 122.820 -0.139 0.000 1.883 121 A HA -0.231 4.088 4.320 -0.003 0.000 0.217 121 A C 2.271 179.753 177.584 -0.169 0.000 1.186 121 A CA 2.425 54.374 52.037 -0.146 0.000 0.624 121 A CB -1.291 17.596 19.000 -0.188 0.000 0.822 121 A HN 0.508 nan 8.150 nan 0.000 0.444 122 T N 0.343 114.743 114.554 -0.257 0.000 2.652 122 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 122 T C 1.562 176.209 174.700 -0.088 0.000 1.039 122 T CA 1.698 63.704 62.100 -0.157 0.000 1.153 122 T CB -0.529 68.266 68.868 -0.122 0.000 0.863 122 T HN 0.483 nan 8.240 nan 0.000 0.428 123 D N 0.845 121.191 120.400 -0.090 0.000 2.149 123 D HA -0.060 4.578 4.640 -0.003 0.000 0.198 123 D C 1.870 178.117 176.300 -0.089 0.000 0.990 123 D CA 0.960 54.911 54.000 -0.081 0.000 0.839 123 D CB -0.093 40.650 40.800 -0.095 0.000 0.948 123 D HN 0.220 nan 8.370 nan 0.000 0.460 124 K N 0.838 121.178 120.400 -0.101 0.000 2.417 124 K HA 0.068 4.386 4.320 -0.003 0.000 0.196 124 K C -0.071 176.520 176.600 -0.015 0.000 1.023 124 K CA -0.251 55.986 56.287 -0.082 0.000 1.122 124 K CB -0.254 32.181 32.500 -0.110 0.000 0.850 124 K HN 0.061 nan 8.250 nan 0.000 0.521 125 N N 2.681 121.369 118.700 -0.020 0.000 2.705 125 N HA -0.208 4.530 4.740 -0.003 0.000 0.255 125 N C -0.735 174.794 175.510 0.031 0.000 1.008 125 N CA 0.796 53.848 53.050 0.004 0.000 0.742 125 N CB -0.820 37.676 38.487 0.015 0.000 0.906 125 N HN 0.272 nan 8.380 nan 0.000 0.541 126 D N 0.251 120.669 120.400 0.029 0.000 2.460 126 D HA 0.217 4.855 4.640 -0.003 0.000 0.268 126 D C -1.287 175.058 176.300 0.074 0.000 1.153 126 D CA -1.902 52.145 54.000 0.079 0.000 0.929 126 D CB 0.959 41.826 40.800 0.111 0.000 1.015 126 D HN 0.131 nan 8.370 nan 0.000 0.502 127 P HA -0.161 nan 4.420 nan 0.000 0.221 127 P C 1.432 178.799 177.300 0.113 0.000 1.150 127 P CA 0.768 63.914 63.100 0.078 0.000 0.800 127 P CB 0.221 31.965 31.700 0.073 0.000 0.787 128 H N 0.661 119.777 119.070 0.076 0.000 2.321 128 H HA -0.122 4.432 4.556 -0.003 0.000 0.300 128 H C 1.847 177.261 175.328 0.143 0.000 1.087 128 H CA 1.416 57.521 56.048 0.095 0.000 1.319 128 H CB -0.525 29.273 29.762 0.060 0.000 1.379 128 H HN -0.038 nan 8.280 nan 0.000 0.501 129 L N 1.212 122.527 121.223 0.154 0.000 2.093 129 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 129 L C 3.125 180.073 176.870 0.130 0.000 1.085 129 L CA 1.891 56.812 54.840 0.136 0.000 0.755 129 L CB -1.346 40.824 42.059 0.184 0.000 0.904 129 L HN 0.502 nan 8.230 nan 0.000 0.435 130 C N -0.268 119.078 119.300 0.077 0.000 2.432 130 C HA -0.177 4.281 4.460 -0.003 0.000 0.277 130 C C 2.594 177.681 174.990 0.162 0.000 1.249 130 C CA 1.278 60.352 59.018 0.093 0.000 1.725 130 C CB -1.145 26.597 27.740 0.004 0.000 2.028 130 C HN 0.764 nan 8.230 nan 0.000 0.477 131 D N -0.968 119.480 120.400 0.081 0.000 2.117 131 D HA -0.196 4.443 4.640 -0.003 0.000 0.197 131 D C 1.958 178.273 176.300 0.025 0.000 0.987 131 D CA 1.582 55.601 54.000 0.032 0.000 0.829 131 D CB -0.515 40.282 40.800 -0.004 0.000 0.961 131 D HN 0.612 nan 8.370 nan 0.000 0.460 132 F N 0.834 120.727 119.950 -0.095 0.000 2.065 132 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 132 F C 1.973 177.870 175.800 0.161 0.000 1.112 132 F CA 1.651 59.675 58.000 0.041 0.000 1.212 132 F CB -0.301 38.671 39.000 -0.048 0.000 0.975 132 F HN 0.009 nan 8.300 nan 0.000 0.476 133 I N 0.173 120.919 120.570 0.293 0.000 2.226 133 I HA -0.269 3.900 4.170 -0.003 0.000 0.245 133 I C 2.348 178.526 176.117 0.102 0.000 1.100 133 I CA 1.677 63.104 61.300 0.211 0.000 1.374 133 I CB -0.629 37.520 38.000 0.249 0.000 1.057 133 I HN 0.236 nan 8.210 nan 0.000 0.413 134 E N 0.322 120.561 120.200 0.065 0.000 2.031 134 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 134 E C 2.184 178.714 176.600 -0.115 0.000 0.994 134 E CA 2.072 58.458 56.400 -0.023 0.000 0.800 134 E CB -0.072 29.622 29.700 -0.009 0.000 0.752 134 E HN 0.452 nan 8.360 nan 0.000 0.447 135 T N -0.006 114.417 114.554 -0.220 0.000 2.770 135 T HA -0.091 4.258 4.350 -0.003 0.000 0.263 135 T C 1.438 175.829 174.700 -0.515 0.000 1.039 135 T CA 1.069 62.921 62.100 -0.414 0.000 1.142 135 T CB -0.160 68.322 68.868 -0.643 0.000 0.868 135 T HN 0.248 nan 8.240 nan 0.000 0.435 136 H N -1.321 117.580 119.070 -0.283 0.000 2.592 136 H HA 0.241 4.795 4.556 -0.003 0.000 0.265 136 H C 0.864 175.808 175.328 -0.640 0.000 0.955 136 H CA 0.515 56.286 56.048 -0.461 0.000 1.175 136 H CB 0.429 29.806 29.762 -0.641 0.000 1.433 136 H HN 0.419 nan 8.280 nan 0.000 0.537 137 Y N -0.640 119.515 120.300 -0.242 0.000 2.723 137 Y HA 0.140 4.688 4.550 -0.002 0.000 0.272 137 Y C 2.309 178.135 175.900 -0.124 0.000 1.142 137 Y CA -0.099 57.883 58.100 -0.196 0.000 1.217 137 Y CB 0.188 38.570 38.460 -0.131 0.000 1.391 137 Y HN -0.102 nan 8.280 nan 0.000 0.479 138 L N 0.031 121.276 121.223 0.035 0.000 2.072 138 L HA -0.143 4.195 4.340 -0.003 0.000 0.205 138 L C 1.956 178.809 176.870 -0.028 0.000 1.079 138 L CA 1.654 56.497 54.840 0.006 0.000 0.752 138 L CB -0.365 41.677 42.059 -0.028 0.000 0.906 138 L HN 0.222 nan 8.230 nan 0.000 0.436 139 N N -0.204 118.460 118.700 -0.060 0.000 2.216 139 N HA -0.165 4.574 4.740 -0.003 0.000 0.183 139 N C 1.794 177.271 175.510 -0.054 0.000 1.017 139 N CA 0.950 53.965 53.050 -0.059 0.000 0.861 139 N CB 0.131 38.576 38.487 -0.071 0.000 0.986 139 N HN 0.114 nan 8.380 nan 0.000 0.428 140 E N 0.316 120.468 120.200 -0.081 0.000 2.077 140 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 140 E C 1.795 178.383 176.600 -0.021 0.000 0.989 140 E CA 0.850 57.209 56.400 -0.069 0.000 0.800 140 E CB -0.412 29.204 29.700 -0.140 0.000 0.746 140 E HN 0.478 nan 8.360 nan 0.000 0.452 141 Q N 0.568 120.361 119.800 -0.011 0.000 2.124 141 Q HA -0.075 4.263 4.340 -0.003 0.000 0.202 141 Q C 2.149 178.169 176.000 0.033 0.000 0.977 141 Q CA 0.941 56.769 55.803 0.041 0.000 0.850 141 Q CB -0.114 28.664 28.738 0.066 0.000 0.901 141 Q HN 0.086 nan 8.270 nan 0.000 0.429 142 V N 0.562 120.482 119.914 0.010 0.000 2.358 142 V HA -0.250 3.869 4.120 -0.003 0.000 0.246 142 V C 1.985 178.081 176.094 0.003 0.000 1.047 142 V CA 2.037 64.341 62.300 0.005 0.000 1.035 142 V CB -0.378 31.440 31.823 -0.008 0.000 0.658 142 V HN 0.369 nan 8.190 nan 0.000 0.452 143 K N 0.270 120.667 120.400 -0.004 0.000 2.097 143 K HA -0.080 4.238 4.320 -0.003 0.000 0.205 143 K C 2.286 178.887 176.600 0.001 0.000 1.050 143 K CA 1.390 57.673 56.287 -0.007 0.000 0.938 143 K CB -0.370 32.122 32.500 -0.013 0.000 0.718 143 K HN 0.467 nan 8.250 nan 0.000 0.442 144 A N 1.620 124.452 122.820 0.021 0.000 1.873 144 A HA -0.127 4.191 4.320 -0.003 0.000 0.215 144 A C 2.149 179.761 177.584 0.048 0.000 1.186 144 A CA 1.186 53.247 52.037 0.040 0.000 0.616 144 A CB -0.564 18.478 19.000 0.069 0.000 0.823 144 A HN 0.149 nan 8.150 nan 0.000 0.442 145 I N -0.486 120.115 120.570 0.052 0.000 2.163 145 I HA -0.275 3.893 4.170 -0.003 0.000 0.243 145 I C 2.543 178.673 176.117 0.022 0.000 1.085 145 I CA 1.893 63.225 61.300 0.053 0.000 1.347 145 I CB -0.175 37.855 38.000 0.050 0.000 1.044 145 I HN 0.268 nan 8.210 nan 0.000 0.408 146 K N 1.425 121.827 120.400 0.003 0.000 2.063 146 K HA -0.260 4.058 4.320 -0.003 0.000 0.208 146 K C 1.960 178.523 176.600 -0.061 0.000 1.048 146 K CA 1.904 58.181 56.287 -0.017 0.000 0.928 146 K CB -0.328 32.162 32.500 -0.016 0.000 0.713 146 K HN 0.396 nan 8.250 nan 0.000 0.442 147 E N -0.146 119.998 120.200 -0.093 0.000 2.077 147 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 147 E C 1.981 178.326 176.600 -0.424 0.000 0.989 147 E CA 1.188 57.441 56.400 -0.244 0.000 0.800 147 E CB -0.125 29.471 29.700 -0.172 0.000 0.746 147 E HN 0.351 nan 8.360 nan 0.000 0.452 148 L N 0.151 121.280 121.223 -0.156 0.000 2.056 148 L HA -0.056 4.283 4.340 -0.003 0.000 0.207 148 L C 2.633 179.510 176.870 0.011 0.000 1.078 148 L CA 1.118 55.945 54.840 -0.023 0.000 0.749 148 L CB -0.571 41.577 42.059 0.147 0.000 0.901 148 L HN 0.321 nan 8.230 nan 0.000 0.433 149 G N -0.409 108.394 108.800 0.006 0.000 2.418 149 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.217 149 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.217 149 G C 1.104 176.014 174.900 0.016 0.000 1.158 149 G CA 0.853 45.968 45.100 0.025 0.000 0.771 149 G HN 0.285 nan 8.290 nan 0.000 0.545 150 D N 0.161 120.545 120.400 -0.027 0.000 2.123 150 D HA -0.091 4.548 4.640 -0.003 0.000 0.196 150 D C 2.247 178.626 176.300 0.130 0.000 0.992 150 D CA 0.968 54.979 54.000 0.020 0.000 0.833 150 D CB -0.333 40.456 40.800 -0.018 0.000 0.954 150 D HN 0.293 nan 8.370 nan 0.000 0.455 151 H N -0.032 119.069 119.070 0.052 0.000 2.326 151 H HA -0.001 4.554 4.556 -0.003 0.000 0.301 151 H C 2.453 177.681 175.328 -0.166 0.000 1.081 151 H CA 0.433 56.489 56.048 0.014 0.000 1.334 151 H CB -0.739 29.041 29.762 0.030 0.000 1.385 151 H HN -0.003 nan 8.280 nan 0.000 0.504 152 V N 0.625 120.583 119.914 0.074 0.000 2.282 152 V HA -0.289 3.830 4.120 -0.003 0.000 0.249 152 V C 2.417 178.501 176.094 -0.016 0.000 1.057 152 V CA 2.374 64.685 62.300 0.018 0.000 1.032 152 V CB -0.801 31.060 31.823 0.063 0.000 0.645 152 V HN 0.484 nan 8.190 nan 0.000 0.447 153 T N 0.016 114.578 114.554 0.013 0.000 2.674 153 T HA -0.182 4.166 4.350 -0.003 0.000 0.265 153 T C 1.865 176.563 174.700 -0.003 0.000 1.039 153 T CA 1.658 63.765 62.100 0.012 0.000 1.150 153 T CB -0.405 68.480 68.868 0.029 0.000 0.864 153 T HN 0.448 nan 8.240 nan 0.000 0.427 154 N N 1.200 119.903 118.700 0.006 0.000 2.043 154 N HA -0.044 4.695 4.740 -0.003 0.000 0.193 154 N C 1.986 177.443 175.510 -0.089 0.000 1.037 154 N CA 1.095 54.152 53.050 0.011 0.000 0.851 154 N CB -0.554 38.029 38.487 0.161 0.000 1.027 154 N HN 0.319 nan 8.380 nan 0.000 0.422 155 L N 1.062 122.114 121.223 -0.285 0.000 2.012 155 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 155 L C 2.644 179.461 176.870 -0.088 0.000 1.073 155 L CA 1.323 56.003 54.840 -0.266 0.000 0.748 155 L CB -0.281 41.573 42.059 -0.342 0.000 0.891 155 L HN 0.137 nan 8.230 nan 0.000 0.431 156 R N -0.096 120.370 120.500 -0.056 0.000 2.073 156 R HA -0.163 4.175 4.340 -0.003 0.000 0.234 156 R C 2.328 178.627 176.300 -0.002 0.000 1.134 156 R CA 1.398 57.490 56.100 -0.014 0.000 0.952 156 R CB -0.234 30.065 30.300 -0.001 0.000 0.850 156 R HN 0.289 nan 8.270 nan 0.000 0.433 157 K N 0.132 120.532 120.400 0.000 0.000 2.152 157 K HA -0.109 4.210 4.320 -0.003 0.000 0.206 157 K C 1.871 178.482 176.600 0.019 0.000 1.048 157 K CA 1.326 57.620 56.287 0.012 0.000 0.933 157 K CB -0.038 32.473 32.500 0.017 0.000 0.721 157 K HN 0.210 nan 8.250 nan 0.000 0.447 158 M N -0.719 118.893 119.600 0.020 0.000 2.659 158 M HA 0.019 4.498 4.480 -0.003 0.000 0.243 158 M C 0.940 177.263 176.300 0.038 0.000 1.111 158 M CA 0.810 56.133 55.300 0.039 0.000 1.070 158 M CB 0.560 33.198 32.600 0.063 0.000 1.525 158 M HN 0.445 nan 8.290 nan 0.000 0.517 159 G N 0.309 109.124 108.800 0.026 0.000 2.176 159 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.232 159 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.232 159 G C 0.218 175.137 174.900 0.030 0.000 0.986 159 G CA -0.086 45.031 45.100 0.028 0.000 0.643 159 G HN 0.685 nan 8.290 nan 0.000 0.522 160 A N 0.717 123.553 122.820 0.026 0.000 2.466 160 A HA 0.628 4.946 4.320 -0.003 0.000 0.238 160 A C -0.098 177.502 177.584 0.026 0.000 1.074 160 A CA 0.042 52.097 52.037 0.030 0.000 0.774 160 A CB 0.575 19.585 19.000 0.016 0.000 1.015 160 A HN 0.186 nan 8.150 nan 0.000 0.498 161 P HA 0.089 nan 4.420 nan 0.000 0.252 161 P C 0.494 177.820 177.300 0.043 0.000 1.218 161 P CA 0.452 63.579 63.100 0.045 0.000 0.807 161 P CB 0.372 32.103 31.700 0.051 0.000 1.072 162 E N 0.491 120.712 120.200 0.035 0.000 2.118 162 E HA -0.094 4.254 4.350 -0.003 0.000 0.195 162 E C 1.074 177.696 176.600 0.036 0.000 0.992 162 E CA 0.937 57.356 56.400 0.032 0.000 0.804 162 E CB -0.825 28.890 29.700 0.025 0.000 0.741 162 E HN 0.097 nan 8.360 nan 0.000 0.458 163 S N -0.038 115.687 115.700 0.042 0.000 2.416 163 S HA 0.275 4.744 4.470 -0.003 0.000 0.302 163 S C 1.206 175.847 174.600 0.067 0.000 1.120 163 S CA -0.071 58.159 58.200 0.050 0.000 1.067 163 S CB 0.625 63.857 63.200 0.052 0.000 1.057 163 S HN 0.303 nan 8.310 nan 0.000 0.518 164 G N 4.668 113.506 108.800 0.063 0.000 2.443 164 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.219 164 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.219 164 G C 1.204 176.177 174.900 0.122 0.000 1.131 164 G CA 0.535 45.685 45.100 0.084 0.000 0.775 164 G HN 0.664 nan 8.290 nan 0.000 0.547 165 L N 1.471 122.749 121.223 0.093 0.000 2.013 165 L HA -0.016 4.323 4.340 -0.003 0.000 0.212 165 L C 3.088 180.078 176.870 0.199 0.000 1.073 165 L CA 2.221 57.135 54.840 0.123 0.000 0.753 165 L CB -0.756 41.346 42.059 0.072 0.000 0.890 165 L HN 0.242 nan 8.230 nan 0.000 0.432 166 A N -0.823 122.089 122.820 0.154 0.000 1.865 166 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 166 A C 2.132 179.852 177.584 0.227 0.000 1.191 166 A CA 1.949 54.084 52.037 0.164 0.000 0.623 166 A CB -0.686 18.376 19.000 0.103 0.000 0.826 166 A HN 0.629 nan 8.150 nan 0.000 0.444 167 E N -1.680 118.647 120.200 0.212 0.000 2.110 167 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 167 E C 1.918 178.729 176.600 0.351 0.000 0.988 167 E CA 1.446 58.009 56.400 0.270 0.000 0.804 167 E CB -0.376 29.395 29.700 0.119 0.000 0.745 167 E HN 0.819 nan 8.360 nan 0.000 0.458 168 Y N 1.754 122.157 120.300 0.172 0.000 2.145 168 Y HA -0.209 4.339 4.550 -0.003 0.000 0.286 168 Y C 2.054 178.040 175.900 0.144 0.000 1.145 168 Y CA 1.447 59.632 58.100 0.141 0.000 1.148 168 Y CB -0.199 38.313 38.460 0.087 0.000 0.981 168 Y HN -0.082 nan 8.280 nan 0.000 0.507 169 L N -1.335 120.061 121.223 0.288 0.000 2.093 169 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 169 L C 2.301 179.261 176.870 0.150 0.000 1.085 169 L CA 1.299 56.269 54.840 0.216 0.000 0.755 169 L CB -0.675 41.576 42.059 0.320 0.000 0.904 169 L HN 0.281 nan 8.230 nan 0.000 0.435 170 F N 1.096 121.074 119.950 0.048 0.000 2.134 170 F HA -0.279 4.247 4.527 -0.002 0.000 0.299 170 F C 2.428 178.111 175.800 -0.195 0.000 1.097 170 F CA 1.879 59.849 58.000 -0.050 0.000 1.264 170 F CB -0.294 38.696 39.000 -0.017 0.000 1.001 170 F HN 0.179 nan 8.300 nan 0.000 0.479 171 D N 0.317 120.732 120.400 0.026 0.000 2.116 171 D HA -0.220 4.418 4.640 -0.003 0.000 0.193 171 D C 1.912 177.986 176.300 -0.376 0.000 0.998 171 D CA 1.412 55.298 54.000 -0.190 0.000 0.836 171 D CB 0.048 40.900 40.800 0.087 0.000 0.951 171 D HN 0.223 nan 8.370 nan 0.000 0.449 172 K N -0.209 119.948 120.400 -0.404 0.000 2.031 172 K HA -0.082 4.237 4.320 -0.003 0.000 0.205 172 K C 2.194 178.525 176.600 -0.449 0.000 1.049 172 K CA 0.966 56.972 56.287 -0.468 0.000 0.939 172 K CB -0.575 31.564 32.500 -0.601 0.000 0.717 172 K HN 0.455 nan 8.250 nan 0.000 0.438 173 H N -0.466 118.411 119.070 -0.321 0.000 2.582 173 H HA 0.144 4.698 4.556 -0.003 0.000 0.269 173 H C 1.310 176.401 175.328 -0.395 0.000 0.962 173 H CA 0.937 56.816 56.048 -0.282 0.000 1.230 173 H CB 0.822 30.469 29.762 -0.192 0.000 1.445 173 H HN 0.115 nan 8.280 nan 0.000 0.528 174 T N 0.287 114.508 114.554 -0.555 0.000 3.045 174 T HA 0.144 4.493 4.350 -0.003 0.000 0.239 174 T C 2.088 176.337 174.700 -0.752 0.000 1.008 174 T CA 0.014 61.657 62.100 -0.762 0.000 1.143 174 T CB 0.264 68.285 68.868 -1.411 0.000 0.894 174 T HN 0.086 nan 8.240 nan 0.000 0.451 175 L N 1.004 121.693 121.223 -0.891 0.000 2.558 175 L HA 0.316 4.654 4.340 -0.003 0.000 0.225 175 L C 1.532 178.139 176.870 -0.438 0.000 1.128 175 L CA -0.248 54.157 54.840 -0.725 0.000 0.868 175 L CB -0.410 41.094 42.059 -0.923 0.000 1.006 175 L HN 0.193 nan 8.230 nan 0.000 0.454 176 G N 0.000 108.569 108.800 -0.385 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 176 G CA 0.000 44.936 45.100 -0.274 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925