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 2cn7_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLDLYASYVY 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 0.000 174.707 174.700 0.012 0.000 1.109 5 T CA 0.000 62.109 62.100 0.016 0.000 1.349 5 T CB 0.000 68.874 68.868 0.010 0.000 0.612 6 S N 2.887 118.597 115.700 0.016 0.000 2.552 6 S HA 0.088 4.557 4.470 -0.002 0.000 0.289 6 S C 1.781 176.378 174.600 -0.004 0.000 1.304 6 S CA 0.673 58.875 58.200 0.003 0.000 1.063 6 S CB 0.813 64.013 63.200 -0.000 0.000 0.848 6 S HN 0.834 nan 8.310 nan 0.000 0.499 7 Q N 3.456 123.249 119.800 -0.011 0.000 2.297 7 Q HA -0.116 4.223 4.340 -0.002 0.000 0.208 7 Q C 1.531 177.518 176.000 -0.022 0.000 0.981 7 Q CA 1.955 57.750 55.803 -0.014 0.000 0.876 7 Q CB -0.591 28.138 28.738 -0.015 0.000 0.921 7 Q HN 0.743 nan 8.270 nan 0.000 0.446 8 V N -1.892 118.003 119.914 -0.032 0.000 3.354 8 V HA 0.157 4.276 4.120 -0.002 0.000 0.258 8 V C 1.207 177.269 176.094 -0.053 0.000 1.159 8 V CA -0.006 62.264 62.300 -0.050 0.000 1.125 8 V CB -0.577 31.203 31.823 -0.071 0.000 0.774 8 V HN 0.203 nan 8.190 nan 0.000 0.464 9 R N 1.665 122.149 120.500 -0.028 0.000 2.522 9 R HA 0.278 4.616 4.340 -0.002 0.000 0.284 9 R C -0.258 176.045 176.300 0.006 0.000 1.032 9 R CA 0.368 56.465 56.100 -0.005 0.000 1.049 9 R CB 0.178 30.504 30.300 0.043 0.000 0.956 9 R HN 0.728 nan 8.270 nan 0.000 0.422 10 Q N 3.418 123.228 119.800 0.017 0.000 2.313 10 Q HA 0.056 4.395 4.340 -0.002 0.000 0.255 10 Q C -1.080 174.959 176.000 0.066 0.000 0.944 10 Q CA -0.457 55.361 55.803 0.024 0.000 0.881 10 Q CB 1.043 29.775 28.738 -0.010 0.000 1.375 10 Q HN 0.813 nan 8.270 nan 0.000 0.422 11 N N 2.060 120.811 118.700 0.084 0.000 2.725 11 N HA -0.260 4.479 4.740 -0.002 0.000 0.249 11 N C -2.101 173.530 175.510 0.201 0.000 1.103 11 N CA 1.024 54.142 53.050 0.113 0.000 0.707 11 N CB -0.865 37.675 38.487 0.089 0.000 1.043 11 N HN 0.562 nan 8.380 nan 0.000 0.553 12 Y N 1.390 121.709 120.300 0.031 0.000 2.464 12 Y HA 0.373 4.922 4.550 -0.002 0.000 0.326 12 Y C 0.069 176.003 175.900 0.055 0.000 0.969 12 Y CA -1.170 56.956 58.100 0.043 0.000 1.270 12 Y CB 0.224 38.692 38.460 0.013 0.000 1.103 12 Y HN 0.169 nan 8.280 nan 0.000 0.491 13 H N 4.542 123.497 119.070 -0.192 0.000 2.707 13 H HA 0.031 4.586 4.556 -0.002 0.000 0.359 13 H C 1.098 176.245 175.328 -0.302 0.000 1.113 13 H CA 0.833 56.770 56.048 -0.185 0.000 1.422 13 H CB 1.379 31.067 29.762 -0.124 0.000 1.443 13 H HN 0.917 nan 8.280 nan 0.000 0.591 14 Q N 2.552 122.110 119.800 -0.405 0.000 2.173 14 Q HA -0.201 4.138 4.340 -0.002 0.000 0.208 14 Q C 0.720 176.699 176.000 -0.036 0.000 0.989 14 Q CA 2.138 57.816 55.803 -0.208 0.000 0.872 14 Q CB 0.235 28.836 28.738 -0.228 0.000 0.909 14 Q HN 0.680 nan 8.270 nan 0.000 0.420 15 D N -0.724 119.830 120.400 0.255 0.000 2.144 15 D HA -0.083 4.556 4.640 -0.002 0.000 0.200 15 D C 1.967 178.254 176.300 -0.022 0.000 0.978 15 D CA 1.126 55.193 54.000 0.113 0.000 0.833 15 D CB -0.165 40.685 40.800 0.083 0.000 0.961 15 D HN 0.116 nan 8.370 nan 0.000 0.470 16 S N 0.294 115.938 115.700 -0.093 0.000 2.355 16 S HA -0.169 4.300 4.470 -0.002 0.000 0.222 16 S C 1.840 176.301 174.600 -0.232 0.000 1.031 16 S CA 0.981 59.071 58.200 -0.184 0.000 0.993 16 S CB -0.172 62.862 63.200 -0.277 0.000 0.859 16 S HN 0.356 nan 8.310 nan 0.000 0.453 17 E N 1.310 121.246 120.200 -0.441 0.000 2.070 17 E HA -0.232 4.117 4.350 -0.002 0.000 0.197 17 E C 2.123 178.715 176.600 -0.012 0.000 1.004 17 E CA 1.281 57.557 56.400 -0.207 0.000 0.805 17 E CB -0.282 29.305 29.700 -0.188 0.000 0.744 17 E HN 0.473 nan 8.360 nan 0.000 0.451 18 A N 1.005 123.810 122.820 -0.025 0.000 1.902 18 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 18 A C 2.393 179.990 177.584 0.022 0.000 1.181 18 A CA 1.876 53.922 52.037 0.015 0.000 0.623 18 A CB -0.774 18.225 19.000 -0.002 0.000 0.818 18 A HN 0.436 nan 8.150 nan 0.000 0.443 19 A N -0.142 122.682 122.820 0.005 0.000 1.933 19 A HA -0.040 4.278 4.320 -0.002 0.000 0.218 19 A C 2.003 179.609 177.584 0.036 0.000 1.175 19 A CA 1.504 53.550 52.037 0.016 0.000 0.628 19 A CB -0.458 18.546 19.000 0.007 0.000 0.814 19 A HN 0.409 nan 8.150 nan 0.000 0.444 20 I N 0.776 121.376 120.570 0.050 0.000 2.226 20 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 20 I C 1.928 178.089 176.117 0.073 0.000 1.100 20 I CA 1.315 62.661 61.300 0.076 0.000 1.374 20 I CB -1.562 36.508 38.000 0.117 0.000 1.057 20 I HN 0.332 nan 8.210 nan 0.000 0.413 21 N N 1.104 119.853 118.700 0.082 0.000 2.104 21 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 21 N C 1.925 177.477 175.510 0.071 0.000 1.024 21 N CA 1.161 54.266 53.050 0.091 0.000 0.853 21 N CB -0.297 38.269 38.487 0.131 0.000 1.008 21 N HN 0.425 nan 8.380 nan 0.000 0.424 22 R N 0.477 121.009 120.500 0.053 0.000 2.081 22 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 22 R C 2.136 178.460 176.300 0.039 0.000 1.131 22 R CA 1.065 57.188 56.100 0.039 0.000 0.960 22 R CB -0.245 30.069 30.300 0.023 0.000 0.856 22 R HN 0.208 nan 8.270 nan 0.000 0.436 23 Q N 1.191 121.012 119.800 0.036 0.000 2.124 23 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 23 Q C 1.873 177.894 176.000 0.034 0.000 0.977 23 Q CA 1.418 57.234 55.803 0.023 0.000 0.850 23 Q CB -0.154 28.586 28.738 0.004 0.000 0.901 23 Q HN 0.324 nan 8.270 nan 0.000 0.429 24 I N 0.564 121.165 120.570 0.052 0.000 2.127 24 I HA -0.333 3.836 4.170 -0.002 0.000 0.241 24 I C 2.432 178.596 176.117 0.078 0.000 1.075 24 I CA 1.526 62.866 61.300 0.067 0.000 1.334 24 I CB -0.557 37.484 38.000 0.068 0.000 1.040 24 I HN 0.410 nan 8.210 nan 0.000 0.405 25 N N 1.079 119.825 118.700 0.077 0.000 2.104 25 N HA -0.211 4.527 4.740 -0.002 0.000 0.190 25 N C 2.026 177.613 175.510 0.128 0.000 1.024 25 N CA 1.378 54.483 53.050 0.091 0.000 0.853 25 N CB -0.019 38.510 38.487 0.070 0.000 1.008 25 N HN 0.180 nan 8.380 nan 0.000 0.424 26 L N 1.886 123.173 121.223 0.107 0.000 2.046 26 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 26 L C 1.507 178.496 176.870 0.197 0.000 1.077 26 L CA 1.840 56.768 54.840 0.147 0.000 0.747 26 L CB -0.894 41.216 42.059 0.085 0.000 0.896 26 L HN 0.045 nan 8.230 nan 0.000 0.432 27 D N -0.560 119.922 120.400 0.135 0.000 2.117 27 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 27 D C 2.333 178.725 176.300 0.154 0.000 0.987 27 D CA 1.537 55.621 54.000 0.141 0.000 0.829 27 D CB -0.213 40.653 40.800 0.111 0.000 0.961 27 D HN 0.357 nan 8.370 nan 0.000 0.460 28 L N -0.366 120.945 121.223 0.147 0.000 2.046 28 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 28 L C 2.417 179.397 176.870 0.184 0.000 1.077 28 L CA 0.978 55.898 54.840 0.132 0.000 0.747 28 L CB -0.532 41.585 42.059 0.097 0.000 0.896 28 L HN 0.074 nan 8.230 nan 0.000 0.432 29 Y N 1.001 121.370 120.300 0.115 0.000 2.097 29 Y HA -0.335 4.214 4.550 -0.002 0.000 0.282 29 Y C 2.517 178.512 175.900 0.158 0.000 1.152 29 Y CA 1.464 59.658 58.100 0.158 0.000 1.136 29 Y CB -0.418 38.112 38.460 0.117 0.000 0.975 29 Y HN 0.104 nan 8.280 nan 0.000 0.498 30 A N -0.885 121.971 122.820 0.060 0.000 1.908 30 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 30 A C 2.515 180.133 177.584 0.057 0.000 1.181 30 A CA 2.051 54.067 52.037 -0.036 0.000 0.627 30 A CB -1.504 17.573 19.000 0.128 0.000 0.818 30 A HN 0.539 nan 8.150 nan 0.000 0.445 31 S N -2.029 113.756 115.700 0.142 0.000 2.374 31 S HA -0.212 4.257 4.470 -0.002 0.000 0.227 31 S C 1.939 176.657 174.600 0.196 0.000 1.037 31 S CA 1.758 60.063 58.200 0.175 0.000 1.024 31 S CB -0.508 62.772 63.200 0.133 0.000 0.861 31 S HN 0.621 nan 8.310 nan 0.000 0.456 32 Y N 2.003 122.282 120.300 -0.036 0.000 2.200 32 Y HA -0.020 4.529 4.550 -0.002 0.000 0.290 32 Y C 2.385 178.222 175.900 -0.106 0.000 1.137 32 Y CA 0.709 58.780 58.100 -0.049 0.000 1.163 32 Y CB -0.942 37.489 38.460 -0.049 0.000 0.988 32 Y HN 0.107 nan 8.280 nan 0.000 0.518 33 V N -0.758 119.016 119.914 -0.233 0.000 2.287 33 V HA -0.351 3.768 4.120 -0.002 0.000 0.248 33 V C 2.091 177.976 176.094 -0.348 0.000 1.053 33 V CA 2.215 64.288 62.300 -0.378 0.000 1.027 33 V CB -1.023 30.447 31.823 -0.587 0.000 0.646 33 V HN 0.311 nan 8.190 nan 0.000 0.447 34 Y N -0.761 119.418 120.300 -0.202 0.000 2.242 34 Y HA -0.145 4.404 4.550 -0.001 0.000 0.291 34 Y C 2.138 178.007 175.900 -0.052 0.000 1.137 34 Y CA 1.194 59.190 58.100 -0.172 0.000 1.181 34 Y CB -0.611 37.811 38.460 -0.065 0.000 0.989 34 Y HN 0.174 nan 8.280 nan 0.000 0.527 35 L N -0.816 120.523 121.223 0.194 0.000 2.012 35 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 35 L C 2.601 179.635 176.870 0.273 0.000 1.073 35 L CA 2.178 57.169 54.840 0.253 0.000 0.748 35 L CB -1.234 41.010 42.059 0.309 0.000 0.891 35 L HN 0.188 nan 8.230 nan 0.000 0.431 36 S N -1.096 114.686 115.700 0.136 0.000 2.356 36 S HA -0.239 4.230 4.470 -0.002 0.000 0.223 36 S C 2.042 176.768 174.600 0.210 0.000 1.032 36 S CA 1.819 60.132 58.200 0.189 0.000 1.005 36 S CB -0.248 63.065 63.200 0.188 0.000 0.867 36 S HN 0.515 nan 8.310 nan 0.000 0.449 37 M N 0.712 120.193 119.600 -0.197 0.000 2.080 37 M HA -0.097 4.382 4.480 -0.002 0.000 0.260 37 M C 2.589 179.048 176.300 0.265 0.000 1.068 37 M CA 1.717 56.755 55.300 -0.437 0.000 1.109 37 M CB -0.725 31.241 32.600 -1.057 0.000 1.342 37 M HN 0.450 nan 8.290 nan 0.000 0.405 38 S N -0.160 115.731 115.700 0.318 0.000 2.359 38 S HA -0.199 4.270 4.470 -0.002 0.000 0.223 38 S C 1.755 176.484 174.600 0.215 0.000 1.039 38 S CA 1.589 60.002 58.200 0.356 0.000 1.042 38 S CB -0.385 62.892 63.200 0.129 0.000 0.915 38 S HN 0.486 nan 8.310 nan 0.000 0.439 39 Y N -0.139 120.320 120.300 0.265 0.000 2.509 39 Y HA 0.045 4.594 4.550 -0.002 0.000 0.293 39 Y C 2.097 178.107 175.900 0.183 0.000 1.133 39 Y CA 0.911 59.132 58.100 0.202 0.000 1.283 39 Y CB -0.549 38.003 38.460 0.153 0.000 1.001 39 Y HN 0.503 nan 8.280 nan 0.000 0.555 40 Y N -0.467 119.937 120.300 0.173 0.000 2.165 40 Y HA -0.294 4.254 4.550 -0.002 0.000 0.286 40 Y C 1.526 177.326 175.900 -0.166 0.000 1.155 40 Y CA 1.517 59.602 58.100 -0.026 0.000 1.164 40 Y CB -0.786 37.624 38.460 -0.085 0.000 0.978 40 Y HN 0.059 nan 8.280 nan 0.000 0.513 41 F N 0.040 120.055 119.950 0.109 0.000 2.604 41 F HA -0.018 4.508 4.527 -0.002 0.000 0.298 41 F C 1.946 177.725 175.800 -0.034 0.000 1.131 41 F CA 1.379 59.378 58.000 -0.002 0.000 1.457 41 F CB -0.496 38.629 39.000 0.207 0.000 1.095 41 F HN 0.128 nan 8.300 nan 0.000 0.574 42 D N -0.108 120.350 120.400 0.097 0.000 2.347 42 D HA -0.032 4.607 4.640 -0.002 0.000 0.213 42 D C 0.797 177.117 176.300 0.034 0.000 0.985 42 D CA 0.172 54.209 54.000 0.063 0.000 0.879 42 D CB 0.143 40.982 40.800 0.065 0.000 0.919 42 D HN 0.044 nan 8.370 nan 0.000 0.526 43 R N 0.834 121.301 120.500 -0.055 0.000 2.679 43 R HA 0.026 4.365 4.340 -0.002 0.000 0.268 43 R C 1.428 177.691 176.300 -0.062 0.000 1.044 43 R CA 0.542 56.597 56.100 -0.076 0.000 1.105 43 R CB 0.480 30.662 30.300 -0.196 0.000 0.989 43 R HN 0.312 nan 8.270 nan 0.000 0.447 44 D N 1.764 122.147 120.400 -0.028 0.000 2.263 44 D HA -0.175 4.464 4.640 -0.002 0.000 0.208 44 D C 0.238 176.521 176.300 -0.028 0.000 0.971 44 D CA 1.100 55.092 54.000 -0.014 0.000 0.867 44 D CB 0.051 40.852 40.800 0.000 0.000 0.929 44 D HN 0.601 nan 8.370 nan 0.000 0.492 45 D N 0.166 120.530 120.400 -0.060 0.000 2.342 45 D HA 0.034 4.672 4.640 -0.002 0.000 0.221 45 D C 1.477 177.717 176.300 -0.099 0.000 1.101 45 D CA -0.231 53.732 54.000 -0.061 0.000 0.837 45 D CB 0.664 41.434 40.800 -0.051 0.000 0.938 45 D HN 0.258 nan 8.370 nan 0.000 0.508 46 V N -0.085 119.744 119.914 -0.141 0.000 3.278 46 V HA 0.440 4.558 4.120 -0.002 0.000 0.215 46 V C 0.995 177.074 176.094 -0.025 0.000 1.287 46 V CA 0.254 62.452 62.300 -0.170 0.000 1.302 46 V CB -0.540 30.973 31.823 -0.517 0.000 1.228 46 V HN 0.291 nan 8.190 nan 0.000 0.523 47 A N 0.858 123.673 122.820 -0.008 0.000 2.667 47 A HA -0.194 4.125 4.320 -0.002 0.000 0.298 47 A C -0.124 177.527 177.584 0.112 0.000 1.483 47 A CA 0.802 52.872 52.037 0.055 0.000 0.738 47 A CB -2.111 16.917 19.000 0.046 0.000 1.067 47 A HN 0.470 nan 8.150 nan 0.000 0.451 48 L N -0.286 121.042 121.223 0.175 0.000 2.356 48 L HA 0.298 4.637 4.340 -0.002 0.000 0.264 48 L C 1.344 178.328 176.870 0.190 0.000 1.029 48 L CA -0.531 54.429 54.840 0.200 0.000 0.897 48 L CB 1.037 43.231 42.059 0.225 0.000 1.256 48 L HN 0.443 nan 8.230 nan 0.000 0.444 49 K N 0.578 121.031 120.400 0.089 0.000 2.148 49 K HA -0.070 4.248 4.320 -0.002 0.000 0.204 49 K C 1.334 177.938 176.600 0.006 0.000 1.050 49 K CA 1.030 57.344 56.287 0.045 0.000 0.942 49 K CB 0.177 32.680 32.500 0.005 0.000 0.724 49 K HN 0.529 nan 8.250 nan 0.000 0.446 50 N N 0.226 118.901 118.700 -0.042 0.000 2.333 50 N HA -0.040 4.699 4.740 -0.002 0.000 0.178 50 N C 1.641 177.019 175.510 -0.221 0.000 1.018 50 N CA 0.884 53.842 53.050 -0.153 0.000 0.882 50 N CB -0.156 38.176 38.487 -0.257 0.000 0.984 50 N HN 0.064 nan 8.380 nan 0.000 0.434 51 F N 2.099 121.873 119.950 -0.294 0.000 2.095 51 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 51 F C 2.506 178.156 175.800 -0.250 0.000 1.104 51 F CA 1.267 58.973 58.000 -0.489 0.000 1.232 51 F CB -0.600 37.871 39.000 -0.881 0.000 0.987 51 F HN 0.017 nan 8.300 nan 0.000 0.475 52 A N -0.030 122.899 122.820 0.182 0.000 1.892 52 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 52 A C 2.233 179.842 177.584 0.043 0.000 1.188 52 A CA 2.064 54.216 52.037 0.192 0.000 0.631 52 A CB -0.715 18.348 19.000 0.106 0.000 0.822 52 A HN 0.354 nan 8.150 nan 0.000 0.447 53 K N -1.985 118.401 120.400 -0.024 0.000 2.026 53 K HA -0.163 4.155 4.320 -0.002 0.000 0.208 53 K C 2.010 178.569 176.600 -0.069 0.000 1.048 53 K CA 1.680 57.935 56.287 -0.054 0.000 0.929 53 K CB -0.417 32.041 32.500 -0.070 0.000 0.713 53 K HN 0.591 nan 8.250 nan 0.000 0.439 54 Y N 0.712 120.841 120.300 -0.284 0.000 2.081 54 Y HA -0.285 4.264 4.550 -0.002 0.000 0.280 54 Y C 1.855 177.580 175.900 -0.291 0.000 1.163 54 Y CA 1.717 59.584 58.100 -0.388 0.000 1.135 54 Y CB -0.272 37.779 38.460 -0.682 0.000 0.970 54 Y HN -0.063 nan 8.280 nan 0.000 0.498 55 F N -1.123 118.840 119.950 0.021 0.000 2.325 55 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 55 F C 2.076 177.782 175.800 -0.157 0.000 1.090 55 F CA 0.718 58.691 58.000 -0.045 0.000 1.392 55 F CB -1.042 38.079 39.000 0.202 0.000 1.053 55 F HN 0.153 nan 8.300 nan 0.000 0.521 56 L N -0.282 120.947 121.223 0.009 0.000 2.056 56 L HA -0.193 4.146 4.340 -0.002 0.000 0.207 56 L C 2.484 179.155 176.870 -0.333 0.000 1.078 56 L CA 1.900 56.641 54.840 -0.166 0.000 0.749 56 L CB -1.081 40.886 42.059 -0.154 0.000 0.901 56 L HN 0.227 nan 8.230 nan 0.000 0.433 57 H N -1.185 117.701 119.070 -0.306 0.000 2.319 57 H HA -0.183 4.372 4.556 -0.002 0.000 0.299 57 H C 2.099 177.212 175.328 -0.359 0.000 1.092 57 H CA 2.102 57.980 56.048 -0.283 0.000 1.302 57 H CB 0.156 29.746 29.762 -0.287 0.000 1.373 57 H HN 0.340 nan 8.280 nan 0.000 0.497 58 Q N 0.145 119.643 119.800 -0.504 0.000 2.096 58 Q HA -0.169 4.170 4.340 -0.002 0.000 0.204 58 Q C 2.674 178.334 176.000 -0.568 0.000 0.982 58 Q CA 1.484 56.831 55.803 -0.759 0.000 0.850 58 Q CB -1.020 26.849 28.738 -1.447 0.000 0.901 58 Q HN 0.462 nan 8.270 nan 0.000 0.422 59 S N -0.081 115.414 115.700 -0.341 0.000 2.359 59 S HA -0.215 4.254 4.470 -0.002 0.000 0.223 59 S C 1.783 176.339 174.600 -0.073 0.000 1.039 59 S CA 1.564 59.712 58.200 -0.087 0.000 1.042 59 S CB -0.240 62.932 63.200 -0.046 0.000 0.915 59 S HN 0.592 nan 8.310 nan 0.000 0.439 60 H N 0.015 118.997 119.070 -0.146 0.000 2.387 60 H HA -0.017 4.538 4.556 -0.002 0.000 0.299 60 H C 2.376 177.560 175.328 -0.240 0.000 1.090 60 H CA 1.385 57.340 56.048 -0.156 0.000 1.332 60 H CB -0.097 29.576 29.762 -0.149 0.000 1.386 60 H HN 0.547 nan 8.280 nan 0.000 0.516 61 E N 0.736 120.765 120.200 -0.285 0.000 2.085 61 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 61 E C 1.900 178.190 176.600 -0.517 0.000 0.994 61 E CA 1.136 57.277 56.400 -0.431 0.000 0.801 61 E CB 0.241 29.630 29.700 -0.519 0.000 0.743 61 E HN 0.421 nan 8.360 nan 0.000 0.453 62 E N 0.248 120.274 120.200 -0.290 0.000 2.072 62 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 62 E C 2.124 178.718 176.600 -0.011 0.000 0.985 62 E CA 0.870 57.202 56.400 -0.113 0.000 0.801 62 E CB -0.308 29.444 29.700 0.088 0.000 0.750 62 E HN 0.256 nan 8.360 nan 0.000 0.452 63 R N 1.003 121.507 120.500 0.006 0.000 2.091 63 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 63 R C 1.991 178.317 176.300 0.044 0.000 1.136 63 R CA 1.335 57.463 56.100 0.046 0.000 0.959 63 R CB 0.107 30.444 30.300 0.061 0.000 0.856 63 R HN -0.028 nan 8.270 nan 0.000 0.437 64 E N 0.066 120.263 120.200 -0.005 0.000 2.077 64 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 64 E C 1.914 178.625 176.600 0.185 0.000 0.989 64 E CA 1.493 57.917 56.400 0.041 0.000 0.800 64 E CB -0.451 29.243 29.700 -0.010 0.000 0.746 64 E HN 0.669 nan 8.360 nan 0.000 0.452 65 H N 0.283 119.441 119.070 0.147 0.000 2.352 65 H HA -0.074 4.481 4.556 -0.002 0.000 0.299 65 H C 2.065 177.509 175.328 0.193 0.000 1.097 65 H CA 0.877 57.082 56.048 0.262 0.000 1.311 65 H CB 0.097 29.981 29.762 0.204 0.000 1.377 65 H HN 0.198 nan 8.280 nan 0.000 0.504 66 A N 1.283 124.246 122.820 0.238 0.000 1.883 66 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 66 A C 2.119 179.788 177.584 0.141 0.000 1.186 66 A CA 1.801 53.929 52.037 0.152 0.000 0.624 66 A CB -0.373 18.693 19.000 0.109 0.000 0.822 66 A HN 0.463 nan 8.150 nan 0.000 0.444 67 E N -0.676 119.600 120.200 0.127 0.000 2.110 67 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 67 E C 2.081 178.751 176.600 0.116 0.000 0.988 67 E CA 1.232 57.689 56.400 0.094 0.000 0.804 67 E CB -0.112 29.626 29.700 0.064 0.000 0.745 67 E HN 0.644 nan 8.360 nan 0.000 0.458 68 K N 0.879 121.385 120.400 0.177 0.000 2.148 68 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 68 K C 2.068 178.834 176.600 0.277 0.000 1.050 68 K CA 0.677 57.085 56.287 0.202 0.000 0.942 68 K CB 0.060 32.673 32.500 0.188 0.000 0.724 68 K HN 0.089 nan 8.250 nan 0.000 0.446 69 L N 0.313 121.713 121.223 0.295 0.000 2.109 69 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 69 L C 2.493 179.402 176.870 0.065 0.000 1.086 69 L CA 0.974 55.928 54.840 0.191 0.000 0.760 69 L CB -0.210 41.955 42.059 0.176 0.000 0.910 69 L HN 0.264 nan 8.230 nan 0.000 0.437 70 M N -0.526 119.116 119.600 0.069 0.000 2.117 70 M HA -0.239 4.240 4.480 -0.002 0.000 0.262 70 M C 2.375 178.676 176.300 0.002 0.000 1.065 70 M CA 1.676 56.993 55.300 0.028 0.000 1.114 70 M CB -0.357 32.260 32.600 0.027 0.000 1.361 70 M HN 0.104 nan 8.290 nan 0.000 0.408 71 K N 0.829 121.240 120.400 0.018 0.000 2.032 71 K HA -0.193 4.125 4.320 -0.002 0.000 0.209 71 K C 2.040 178.610 176.600 -0.050 0.000 1.048 71 K CA 1.193 57.479 56.287 -0.002 0.000 0.927 71 K CB -0.264 32.254 32.500 0.029 0.000 0.712 71 K HN 0.274 nan 8.250 nan 0.000 0.441 72 L N 1.507 122.674 121.223 -0.094 0.000 2.012 72 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 72 L C 2.395 179.130 176.870 -0.226 0.000 1.073 72 L CA 2.017 56.696 54.840 -0.268 0.000 0.748 72 L CB -0.962 40.688 42.059 -0.681 0.000 0.891 72 L HN 0.371 nan 8.230 nan 0.000 0.431 73 Q N 0.653 120.377 119.800 -0.127 0.000 2.062 73 Q HA -0.253 4.086 4.340 -0.002 0.000 0.209 73 Q C 1.936 177.873 176.000 -0.105 0.000 0.996 73 Q CA 2.553 58.322 55.803 -0.057 0.000 0.859 73 Q CB -0.244 28.503 28.738 0.015 0.000 0.920 73 Q HN 0.514 nan 8.270 nan 0.000 0.415 74 N N -0.300 118.346 118.700 -0.089 0.000 2.188 74 N HA -0.130 4.609 4.740 -0.002 0.000 0.184 74 N C 1.638 177.075 175.510 -0.122 0.000 1.018 74 N CA 1.181 54.178 53.050 -0.089 0.000 0.858 74 N CB -0.192 38.257 38.487 -0.064 0.000 0.989 74 N HN 0.424 nan 8.380 nan 0.000 0.426 75 Q N 0.073 119.788 119.800 -0.142 0.000 2.135 75 Q HA -0.015 4.324 4.340 -0.002 0.000 0.204 75 Q C 1.268 177.122 176.000 -0.244 0.000 0.981 75 Q CA 1.038 56.746 55.803 -0.159 0.000 0.856 75 Q CB 0.115 28.771 28.738 -0.136 0.000 0.902 75 Q HN 0.211 nan 8.270 nan 0.000 0.425 76 R N -1.135 119.139 120.500 -0.377 0.000 2.310 76 R HA 0.084 4.423 4.340 -0.002 0.000 0.202 76 R C 1.100 177.171 176.300 -0.381 0.000 0.933 76 R CA 0.812 56.563 56.100 -0.581 0.000 1.054 76 R CB 0.528 30.041 30.300 -1.311 0.000 0.985 76 R HN 0.443 nan 8.270 nan 0.000 0.489 77 G N 0.191 108.868 108.800 -0.204 0.000 2.157 77 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.248 77 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.248 77 G C 0.537 175.457 174.900 0.035 0.000 0.979 77 G CA 0.064 45.124 45.100 -0.066 0.000 0.650 77 G HN 0.591 nan 8.290 nan 0.000 0.529 78 G N -0.809 108.038 108.800 0.079 0.000 2.651 78 G HA2 0.550 4.509 3.960 -0.002 0.000 0.260 78 G HA3 0.550 4.509 3.960 -0.002 0.000 0.260 78 G C -0.075 174.880 174.900 0.091 0.000 1.216 78 G CA -0.533 44.706 45.100 0.233 0.000 0.913 78 G HN 0.327 nan 8.290 nan 0.000 0.535 79 R N -0.141 120.416 120.500 0.095 0.000 2.439 79 R HA 0.289 4.627 4.340 -0.002 0.000 0.310 79 R C -0.315 175.910 176.300 -0.125 0.000 0.955 79 R CA -0.745 55.325 56.100 -0.049 0.000 0.853 79 R CB 1.660 31.927 30.300 -0.056 0.000 1.171 79 R HN 0.457 nan 8.270 nan 0.000 0.449 80 I N 3.768 124.207 120.570 -0.218 0.000 2.598 80 I HA 0.056 4.225 4.170 -0.002 0.000 0.284 80 I C -0.232 175.635 176.117 -0.416 0.000 1.140 80 I CA 0.651 61.843 61.300 -0.179 0.000 1.420 80 I CB 0.140 38.064 38.000 -0.127 0.000 1.387 80 I HN 0.266 nan 8.210 nan 0.000 0.553 81 F N 6.751 126.715 119.950 0.022 0.000 2.499 81 F HA 0.461 4.987 4.527 -0.002 0.000 0.333 81 F C -0.082 175.728 175.800 0.017 0.000 1.138 81 F CA -0.473 57.537 58.000 0.016 0.000 0.945 81 F CB 1.154 40.162 39.000 0.013 0.000 1.181 81 F HN 0.174 nan 8.300 nan 0.000 0.435 82 L N 4.177 125.493 121.223 0.155 0.000 2.375 82 L HA 0.459 4.798 4.340 -0.002 0.000 0.271 82 L C -0.128 176.806 176.870 0.107 0.000 1.107 82 L CA -0.688 54.212 54.840 0.100 0.000 0.806 82 L CB 0.853 42.944 42.059 0.053 0.000 1.146 82 L HN 0.473 nan 8.230 nan 0.000 0.447 83 Q N 0.572 120.420 119.800 0.080 0.000 2.445 83 Q HA 0.338 4.677 4.340 -0.002 0.000 0.281 83 Q C -1.278 174.755 176.000 0.054 0.000 1.101 83 Q CA -1.020 54.822 55.803 0.064 0.000 0.833 83 Q CB 1.580 30.350 28.738 0.054 0.000 1.416 83 Q HN 0.438 nan 8.270 nan 0.000 0.451 84 D N 0.991 121.420 120.400 0.049 0.000 2.506 84 D HA 0.040 4.679 4.640 -0.002 0.000 0.234 84 D C -0.057 176.286 176.300 0.072 0.000 1.143 84 D CA 0.697 54.728 54.000 0.052 0.000 0.871 84 D CB 0.427 41.259 40.800 0.053 0.000 1.190 84 D HN 0.278 nan 8.370 nan 0.000 0.459 85 I N 3.020 123.636 120.570 0.077 0.000 2.301 85 I HA 0.010 4.178 4.170 -0.002 0.000 0.292 85 I C 0.634 176.906 176.117 0.258 0.000 1.046 85 I CA -0.766 60.619 61.300 0.142 0.000 1.282 85 I CB 0.528 38.548 38.000 0.034 0.000 1.409 85 I HN -0.037 nan 8.210 nan 0.000 0.484 86 Q N 6.105 126.095 119.800 0.317 0.000 2.364 86 Q HA 0.070 4.409 4.340 -0.002 0.000 0.267 86 Q C 0.014 176.321 176.000 0.512 0.000 0.999 86 Q CA -0.129 55.868 55.803 0.323 0.000 0.886 86 Q CB 0.761 29.592 28.738 0.154 0.000 1.243 86 Q HN 0.577 nan 8.270 nan 0.000 0.415 87 K N 1.974 122.581 120.400 0.346 0.000 2.414 87 K HA 0.263 4.581 4.320 -0.002 0.000 0.272 87 K C -2.293 174.404 176.600 0.162 0.000 0.993 87 K CA -1.166 55.227 56.287 0.177 0.000 0.964 87 K CB -0.273 32.277 32.500 0.083 0.000 0.925 87 K HN 0.160 nan 8.250 nan 0.000 0.487 88 P HA -0.009 nan 4.420 nan 0.000 0.271 88 P C -0.268 177.059 177.300 0.046 0.000 1.233 88 P CA -0.278 62.857 63.100 0.059 0.000 0.789 88 P CB 0.447 32.170 31.700 0.038 0.000 0.951 89 D N -0.588 119.856 120.400 0.074 0.000 2.264 89 D HA -0.045 4.594 4.640 -0.002 0.000 0.208 89 D C 0.142 176.280 176.300 -0.270 0.000 0.966 89 D CA 1.130 55.097 54.000 -0.054 0.000 0.864 89 D CB -0.096 40.703 40.800 -0.003 0.000 0.933 89 D HN 0.284 nan 8.370 nan 0.000 0.499 90 C N 0.408 119.371 119.300 -0.560 0.000 2.561 90 C HA 0.327 4.786 4.460 -0.002 0.000 0.319 90 C C 1.189 175.667 174.990 -0.855 0.000 1.198 90 C CA -1.004 57.461 59.018 -0.922 0.000 1.665 90 C CB 2.382 29.123 27.740 -1.664 0.000 2.258 90 C HN 0.195 nan 8.230 nan 0.000 0.493 91 D N 0.030 120.052 120.400 -0.631 0.000 2.324 91 D HA 0.019 4.657 4.640 -0.002 0.000 0.212 91 D C 0.005 176.007 176.300 -0.497 0.000 0.984 91 D CA 1.024 54.776 54.000 -0.413 0.000 0.885 91 D CB 0.227 40.896 40.800 -0.218 0.000 0.996 91 D HN 0.621 nan 8.370 nan 0.000 0.505 92 D N -0.645 119.372 120.400 -0.638 0.000 2.344 92 D HA 0.080 4.719 4.640 -0.002 0.000 0.239 92 D C -0.362 175.353 176.300 -0.976 0.000 1.064 92 D CA -0.606 53.031 54.000 -0.605 0.000 0.829 92 D CB 0.938 41.577 40.800 -0.268 0.000 1.129 92 D HN -0.031 nan 8.370 nan 0.000 0.506 93 W N 3.134 123.667 121.300 -1.278 0.000 3.316 93 W HA 0.197 4.856 4.660 -0.001 0.000 0.327 93 W C 1.501 177.634 176.519 -0.643 0.000 1.232 93 W CA -0.325 56.471 57.345 -0.915 0.000 1.805 93 W CB 0.396 29.353 29.460 -0.839 0.000 1.090 93 W HN 0.615 nan 8.180 nan 0.000 0.654 94 E N -0.858 119.101 120.200 -0.401 0.000 4.458 94 E HA -0.290 4.059 4.350 -0.002 0.000 0.172 94 E C 0.467 177.152 176.600 0.142 0.000 1.192 94 E CA 1.909 58.288 56.400 -0.036 0.000 2.456 94 E CB -1.456 28.230 29.700 -0.024 0.000 1.755 94 E HN 0.212 nan 8.360 nan 0.000 0.473 95 S N -2.289 113.526 115.700 0.191 0.000 2.615 95 S HA 0.536 5.005 4.470 -0.002 0.000 0.268 95 S C 0.776 175.590 174.600 0.358 0.000 1.146 95 S CA -0.257 58.088 58.200 0.242 0.000 0.818 95 S CB 1.190 64.464 63.200 0.124 0.000 1.111 95 S HN 0.380 nan 8.310 nan 0.000 0.465 96 G N 0.456 109.343 108.800 0.145 0.000 2.446 96 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.217 96 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.217 96 G C 1.202 176.199 174.900 0.162 0.000 1.168 96 G CA 1.157 46.113 45.100 -0.240 0.000 0.771 96 G HN 0.797 nan 8.290 nan 0.000 0.551 97 L N 1.353 122.634 121.223 0.096 0.000 2.012 97 L HA -0.057 4.282 4.340 -0.002 0.000 0.210 97 L C 2.320 179.279 176.870 0.148 0.000 1.073 97 L CA 2.608 57.507 54.840 0.097 0.000 0.748 97 L CB -0.977 41.105 42.059 0.038 0.000 0.891 97 L HN 0.313 nan 8.230 nan 0.000 0.431 98 N N -0.448 118.343 118.700 0.151 0.000 2.120 98 N HA -0.171 4.568 4.740 -0.002 0.000 0.188 98 N C 1.792 177.418 175.510 0.194 0.000 1.024 98 N CA 1.632 54.771 53.050 0.147 0.000 0.852 98 N CB -0.263 38.294 38.487 0.116 0.000 1.003 98 N HN 0.509 nan 8.380 nan 0.000 0.424 99 A N 0.428 123.410 122.820 0.270 0.000 1.902 99 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 99 A C 2.193 179.890 177.584 0.188 0.000 1.181 99 A CA 1.409 53.552 52.037 0.177 0.000 0.623 99 A CB -0.511 18.709 19.000 0.367 0.000 0.818 99 A HN 0.311 nan 8.150 nan 0.000 0.443 100 M N -0.399 119.437 119.600 0.392 0.000 2.117 100 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 100 M C 1.939 178.388 176.300 0.248 0.000 1.065 100 M CA 1.580 57.121 55.300 0.401 0.000 1.114 100 M CB -1.429 31.368 32.600 0.328 0.000 1.361 100 M HN 0.543 nan 8.290 nan 0.000 0.408 101 E N -0.508 119.801 120.200 0.181 0.000 2.077 101 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 101 E C 2.181 178.867 176.600 0.143 0.000 0.989 101 E CA 1.425 57.911 56.400 0.142 0.000 0.800 101 E CB -0.108 29.656 29.700 0.107 0.000 0.746 101 E HN 0.490 nan 8.360 nan 0.000 0.452 102 C N 0.658 120.029 119.300 0.119 0.000 2.429 102 C HA -0.116 4.343 4.460 -0.002 0.000 0.277 102 C C 2.903 177.918 174.990 0.041 0.000 1.262 102 C CA 0.842 59.915 59.018 0.092 0.000 1.733 102 C CB -0.966 26.838 27.740 0.107 0.000 2.010 102 C HN 0.521 nan 8.230 nan 0.000 0.483 103 A N 0.163 122.989 122.820 0.010 0.000 1.902 103 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 103 A C 2.037 179.721 177.584 0.166 0.000 1.181 103 A CA 1.720 53.791 52.037 0.057 0.000 0.623 103 A CB -0.686 18.533 19.000 0.365 0.000 0.818 103 A HN 0.496 nan 8.150 nan 0.000 0.443 104 L N -0.613 120.727 121.223 0.195 0.000 2.012 104 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 104 L C 2.334 179.291 176.870 0.144 0.000 1.073 104 L CA 2.959 57.901 54.840 0.169 0.000 0.748 104 L CB -1.010 41.141 42.059 0.155 0.000 0.891 104 L HN 0.636 nan 8.230 nan 0.000 0.431 105 H N -1.278 117.834 119.070 0.070 0.000 2.319 105 H HA -0.218 4.337 4.556 -0.002 0.000 0.299 105 H C 2.049 177.411 175.328 0.057 0.000 1.092 105 H CA 2.373 58.457 56.048 0.060 0.000 1.302 105 H CB -0.239 29.559 29.762 0.059 0.000 1.373 105 H HN 0.354 nan 8.280 nan 0.000 0.497 106 L N 0.581 121.873 121.223 0.116 0.000 1.989 106 L HA -0.164 4.175 4.340 -0.002 0.000 0.211 106 L C 1.568 178.461 176.870 0.039 0.000 1.071 106 L CA 2.274 57.144 54.840 0.051 0.000 0.749 106 L CB -0.790 41.230 42.059 -0.066 0.000 0.890 106 L HN 0.280 nan 8.230 nan 0.000 0.431 107 D N -0.417 120.032 120.400 0.081 0.000 2.144 107 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 107 D C 2.185 178.519 176.300 0.057 0.000 0.984 107 D CA 1.271 55.339 54.000 0.114 0.000 0.834 107 D CB -0.050 40.853 40.800 0.172 0.000 0.955 107 D HN 0.411 nan 8.370 nan 0.000 0.465 108 K N 0.185 120.592 120.400 0.012 0.000 2.097 108 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 108 K C 1.711 178.277 176.600 -0.057 0.000 1.050 108 K CA 0.650 56.921 56.287 -0.026 0.000 0.938 108 K CB 0.019 32.491 32.500 -0.047 0.000 0.718 108 K HN 0.078 nan 8.250 nan 0.000 0.442 109 N N 0.794 119.432 118.700 -0.102 0.000 2.120 109 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 109 N C 1.883 177.390 175.510 -0.005 0.000 1.024 109 N CA 0.983 53.989 53.050 -0.073 0.000 0.852 109 N CB -0.316 38.120 38.487 -0.085 0.000 1.003 109 N HN -0.053 nan 8.380 nan 0.000 0.424 110 V N 1.786 121.717 119.914 0.028 0.000 2.407 110 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 110 V C 2.179 178.290 176.094 0.029 0.000 1.055 110 V CA 1.404 63.732 62.300 0.047 0.000 1.049 110 V CB -0.622 31.252 31.823 0.085 0.000 0.662 110 V HN 0.299 nan 8.190 nan 0.000 0.455 111 N N 0.138 118.855 118.700 0.029 0.000 2.120 111 N HA -0.206 4.533 4.740 -0.002 0.000 0.188 111 N C 1.866 177.387 175.510 0.018 0.000 1.024 111 N CA 1.641 54.707 53.050 0.027 0.000 0.852 111 N CB -0.250 38.253 38.487 0.026 0.000 1.003 111 N HN 0.450 nan 8.380 nan 0.000 0.424 112 Q N 0.123 119.927 119.800 0.007 0.000 2.096 112 Q HA -0.067 4.272 4.340 -0.002 0.000 0.204 112 Q C 2.123 178.132 176.000 0.015 0.000 0.982 112 Q CA 1.833 57.639 55.803 0.005 0.000 0.850 112 Q CB -0.938 27.795 28.738 -0.009 0.000 0.901 112 Q HN 0.329 nan 8.270 nan 0.000 0.422 113 S N -1.008 114.701 115.700 0.014 0.000 2.356 113 S HA -0.093 4.376 4.470 -0.002 0.000 0.223 113 S C 1.818 176.436 174.600 0.030 0.000 1.032 113 S CA 1.221 59.432 58.200 0.018 0.000 1.005 113 S CB -0.337 62.872 63.200 0.015 0.000 0.867 113 S HN 0.483 nan 8.310 nan 0.000 0.449 114 L N 0.967 122.207 121.223 0.029 0.000 2.042 114 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 114 L C 2.439 179.366 176.870 0.095 0.000 1.076 114 L CA 1.251 56.124 54.840 0.056 0.000 0.749 114 L CB -0.564 41.523 42.059 0.047 0.000 0.893 114 L HN 0.356 nan 8.230 nan 0.000 0.432 115 L N -0.689 120.573 121.223 0.066 0.000 2.083 115 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 115 L C 2.503 179.427 176.870 0.090 0.000 1.083 115 L CA 1.267 56.148 54.840 0.070 0.000 0.752 115 L CB -0.494 41.583 42.059 0.029 0.000 0.899 115 L HN 0.285 nan 8.230 nan 0.000 0.433 116 E N 0.026 120.263 120.200 0.062 0.000 2.106 116 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 116 E C 2.316 178.953 176.600 0.061 0.000 0.984 116 E CA 0.835 57.265 56.400 0.051 0.000 0.806 116 E CB -0.041 29.677 29.700 0.029 0.000 0.750 116 E HN 0.426 nan 8.360 nan 0.000 0.458 117 L N 0.770 122.039 121.223 0.076 0.000 2.056 117 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 117 L C 2.689 179.614 176.870 0.092 0.000 1.078 117 L CA 1.307 56.193 54.840 0.076 0.000 0.749 117 L CB -0.302 41.811 42.059 0.091 0.000 0.901 117 L HN 0.333 nan 8.230 nan 0.000 0.433 118 H N 0.624 119.728 119.070 0.057 0.000 2.326 118 H HA -0.240 4.315 4.556 -0.002 0.000 0.301 118 H C 2.210 177.560 175.328 0.036 0.000 1.081 118 H CA 2.080 58.164 56.048 0.059 0.000 1.334 118 H CB 0.175 29.972 29.762 0.058 0.000 1.385 118 H HN 0.284 nan 8.280 nan 0.000 0.504 119 K N 0.337 120.845 120.400 0.180 0.000 2.044 119 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 119 K C 2.403 179.013 176.600 0.016 0.000 1.049 119 K CA 1.712 58.056 56.287 0.096 0.000 0.927 119 K CB -0.288 32.254 32.500 0.069 0.000 0.713 119 K HN 0.208 nan 8.250 nan 0.000 0.443 120 L N 1.019 122.241 121.223 -0.001 0.000 2.017 120 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 120 L C 2.293 179.122 176.870 -0.069 0.000 1.073 120 L CA 2.223 57.038 54.840 -0.042 0.000 0.745 120 L CB -0.843 41.194 42.059 -0.037 0.000 0.894 120 L HN 0.267 nan 8.230 nan 0.000 0.432 121 A N -1.549 121.227 122.820 -0.073 0.000 1.933 121 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 121 A C 2.263 179.784 177.584 -0.106 0.000 1.175 121 A CA 2.299 54.281 52.037 -0.091 0.000 0.628 121 A CB -1.249 17.675 19.000 -0.126 0.000 0.814 121 A HN 0.545 nan 8.150 nan 0.000 0.444 122 T N 0.217 114.693 114.554 -0.130 0.000 2.708 122 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 122 T C 1.474 176.152 174.700 -0.036 0.000 1.037 122 T CA 1.577 63.637 62.100 -0.068 0.000 1.146 122 T CB -0.409 68.459 68.868 -0.000 0.000 0.865 122 T HN 0.466 nan 8.240 nan 0.000 0.435 123 D N 0.883 121.257 120.400 -0.043 0.000 2.178 123 D HA -0.032 4.607 4.640 -0.002 0.000 0.202 123 D C 1.794 178.049 176.300 -0.074 0.000 0.974 123 D CA 0.850 54.819 54.000 -0.052 0.000 0.841 123 D CB -0.047 40.716 40.800 -0.062 0.000 0.953 123 D HN 0.199 nan 8.370 nan 0.000 0.478 124 K N 0.966 121.312 120.400 -0.091 0.000 2.437 124 K HA 0.075 4.394 4.320 -0.002 0.000 0.198 124 K C -0.080 176.510 176.600 -0.016 0.000 1.024 124 K CA -0.236 55.997 56.287 -0.090 0.000 1.148 124 K CB -0.265 32.150 32.500 -0.142 0.000 0.860 124 K HN 0.067 nan 8.250 nan 0.000 0.515 125 N N 2.595 121.288 118.700 -0.012 0.000 2.705 125 N HA -0.205 4.534 4.740 -0.002 0.000 0.255 125 N C -0.724 174.807 175.510 0.034 0.000 1.008 125 N CA 0.788 53.845 53.050 0.011 0.000 0.742 125 N CB -0.837 37.662 38.487 0.019 0.000 0.906 125 N HN 0.285 nan 8.380 nan 0.000 0.541 126 D N 0.334 120.752 120.400 0.031 0.000 2.460 126 D HA 0.218 4.857 4.640 -0.002 0.000 0.268 126 D C -1.270 175.067 176.300 0.061 0.000 1.153 126 D CA -1.943 52.103 54.000 0.076 0.000 0.929 126 D CB 1.003 41.868 40.800 0.109 0.000 1.015 126 D HN 0.130 nan 8.370 nan 0.000 0.502 127 P HA -0.152 nan 4.420 nan 0.000 0.221 127 P C 1.410 178.758 177.300 0.080 0.000 1.150 127 P CA 0.728 63.863 63.100 0.058 0.000 0.800 127 P CB 0.241 31.979 31.700 0.064 0.000 0.787 128 H N 0.459 119.564 119.070 0.059 0.000 2.321 128 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 128 H C 1.834 177.236 175.328 0.123 0.000 1.087 128 H CA 1.197 57.293 56.048 0.080 0.000 1.319 128 H CB -0.464 29.329 29.762 0.053 0.000 1.379 128 H HN -0.051 nan 8.280 nan 0.000 0.501 129 L N 0.876 122.134 121.223 0.060 0.000 2.056 129 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 129 L C 2.831 179.728 176.870 0.044 0.000 1.078 129 L CA 1.351 56.225 54.840 0.056 0.000 0.749 129 L CB -1.140 41.005 42.059 0.144 0.000 0.901 129 L HN 0.352 nan 8.230 nan 0.000 0.433 130 C N -0.179 119.092 119.300 -0.048 0.000 2.398 130 C HA -0.209 4.250 4.460 -0.002 0.000 0.276 130 C C 2.553 177.599 174.990 0.093 0.000 1.222 130 C CA 1.238 60.172 59.018 -0.140 0.000 1.746 130 C CB -1.135 26.483 27.740 -0.203 0.000 2.039 130 C HN 0.732 nan 8.230 nan 0.000 0.470 131 D N -0.540 119.885 120.400 0.042 0.000 2.117 131 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 131 D C 1.892 178.195 176.300 0.005 0.000 0.987 131 D CA 1.165 55.177 54.000 0.020 0.000 0.829 131 D CB -0.318 40.472 40.800 -0.016 0.000 0.961 131 D HN 0.480 nan 8.370 nan 0.000 0.460 132 F N 0.770 120.635 119.950 -0.141 0.000 2.095 132 F HA -0.103 4.422 4.527 -0.002 0.000 0.298 132 F C 1.962 177.804 175.800 0.070 0.000 1.104 132 F CA 1.499 59.475 58.000 -0.039 0.000 1.232 132 F CB -0.259 38.683 39.000 -0.096 0.000 0.987 132 F HN 0.012 nan 8.300 nan 0.000 0.475 133 I N 0.282 121.054 120.570 0.336 0.000 2.179 133 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 133 I C 2.263 178.461 176.117 0.135 0.000 1.088 133 I CA 1.738 63.248 61.300 0.350 0.000 1.357 133 I CB -0.634 37.626 38.000 0.432 0.000 1.051 133 I HN 0.208 nan 8.210 nan 0.000 0.409 134 E N 0.406 120.668 120.200 0.103 0.000 2.031 134 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 134 E C 2.171 178.684 176.600 -0.145 0.000 0.994 134 E CA 2.029 58.426 56.400 -0.005 0.000 0.800 134 E CB -0.248 29.464 29.700 0.019 0.000 0.752 134 E HN 0.426 nan 8.360 nan 0.000 0.447 135 T N 0.302 114.699 114.554 -0.262 0.000 2.652 135 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 135 T C 1.585 175.897 174.700 -0.647 0.000 1.039 135 T CA 1.429 63.241 62.100 -0.481 0.000 1.153 135 T CB -0.249 68.215 68.868 -0.672 0.000 0.863 135 T HN 0.276 nan 8.240 nan 0.000 0.428 136 H N -1.483 117.201 119.070 -0.645 0.000 2.553 136 H HA 0.170 4.724 4.556 -0.002 0.000 0.276 136 H C 1.278 176.109 175.328 -0.829 0.000 0.979 136 H CA 0.827 56.327 56.048 -0.914 0.000 1.268 136 H CB 0.377 29.178 29.762 -1.602 0.000 1.450 136 H HN 0.416 nan 8.280 nan 0.000 0.527 137 Y N -0.404 119.805 120.300 -0.153 0.000 2.701 137 Y HA 0.147 4.696 4.550 -0.002 0.000 0.275 137 Y C 2.440 178.287 175.900 -0.088 0.000 1.133 137 Y CA -0.258 57.749 58.100 -0.154 0.000 1.241 137 Y CB -0.147 38.243 38.460 -0.116 0.000 1.389 137 Y HN -0.095 nan 8.280 nan 0.000 0.486 138 L N 0.386 121.653 121.223 0.073 0.000 2.027 138 L HA -0.205 4.134 4.340 -0.002 0.000 0.206 138 L C 2.261 179.137 176.870 0.009 0.000 1.074 138 L CA 1.839 56.700 54.840 0.035 0.000 0.745 138 L CB -0.473 41.580 42.059 -0.010 0.000 0.898 138 L HN 0.362 nan 8.230 nan 0.000 0.433 139 N N -0.220 118.468 118.700 -0.019 0.000 2.216 139 N HA -0.179 4.560 4.740 -0.002 0.000 0.183 139 N C 1.692 177.205 175.510 0.005 0.000 1.017 139 N CA 0.734 53.773 53.050 -0.018 0.000 0.861 139 N CB 0.250 38.713 38.487 -0.040 0.000 0.986 139 N HN 0.254 nan 8.380 nan 0.000 0.428 140 E N 0.986 121.193 120.200 0.012 0.000 2.097 140 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 140 E C 1.854 178.506 176.600 0.086 0.000 1.000 140 E CA 1.156 57.591 56.400 0.057 0.000 0.804 140 E CB -0.303 29.445 29.700 0.080 0.000 0.740 140 E HN 0.424 nan 8.360 nan 0.000 0.454 141 Q N 0.319 120.168 119.800 0.082 0.000 2.083 141 Q HA -0.050 4.289 4.340 -0.002 0.000 0.198 141 Q C 2.247 178.286 176.000 0.065 0.000 0.969 141 Q CA 0.819 56.676 55.803 0.090 0.000 0.838 141 Q CB -0.181 28.605 28.738 0.081 0.000 0.900 141 Q HN 0.083 nan 8.270 nan 0.000 0.436 142 V N 0.904 120.843 119.914 0.041 0.000 2.332 142 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 142 V C 2.070 178.181 176.094 0.028 0.000 1.055 142 V CA 2.161 64.477 62.300 0.027 0.000 1.038 142 V CB -0.459 31.370 31.823 0.010 0.000 0.651 142 V HN 0.377 nan 8.190 nan 0.000 0.450 143 K N 0.036 120.453 120.400 0.029 0.000 2.057 143 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 143 K C 2.320 178.940 176.600 0.034 0.000 1.049 143 K CA 1.460 57.761 56.287 0.024 0.000 0.931 143 K CB -0.428 32.085 32.500 0.023 0.000 0.714 143 K HN 0.484 nan 8.250 nan 0.000 0.440 144 A N 1.596 124.453 122.820 0.061 0.000 1.877 144 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 144 A C 2.148 179.781 177.584 0.082 0.000 1.186 144 A CA 1.343 53.430 52.037 0.083 0.000 0.620 144 A CB -0.607 18.465 19.000 0.120 0.000 0.822 144 A HN 0.171 nan 8.150 nan 0.000 0.443 145 I N -0.665 119.950 120.570 0.075 0.000 2.179 145 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 145 I C 2.530 178.670 176.117 0.038 0.000 1.088 145 I CA 1.821 63.162 61.300 0.068 0.000 1.357 145 I CB -0.190 37.844 38.000 0.057 0.000 1.051 145 I HN 0.260 nan 8.210 nan 0.000 0.409 146 K N 1.431 121.842 120.400 0.019 0.000 2.063 146 K HA -0.255 4.064 4.320 -0.002 0.000 0.208 146 K C 1.956 178.530 176.600 -0.042 0.000 1.048 146 K CA 1.834 58.120 56.287 -0.003 0.000 0.928 146 K CB -0.299 32.199 32.500 -0.004 0.000 0.713 146 K HN 0.366 nan 8.250 nan 0.000 0.442 147 E N -0.148 120.011 120.200 -0.069 0.000 2.047 147 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 147 E C 2.006 178.401 176.600 -0.343 0.000 0.987 147 E CA 1.241 57.511 56.400 -0.217 0.000 0.799 147 E CB -0.136 29.473 29.700 -0.152 0.000 0.752 147 E HN 0.326 nan 8.360 nan 0.000 0.449 148 L N 0.248 121.415 121.223 -0.092 0.000 2.046 148 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 148 L C 2.629 179.525 176.870 0.042 0.000 1.077 148 L CA 1.215 56.077 54.840 0.036 0.000 0.747 148 L CB -0.685 41.481 42.059 0.178 0.000 0.896 148 L HN 0.324 nan 8.230 nan 0.000 0.432 149 G N -0.252 108.563 108.800 0.025 0.000 2.446 149 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 149 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 149 G C 1.127 176.045 174.900 0.031 0.000 1.168 149 G CA 1.041 46.161 45.100 0.035 0.000 0.771 149 G HN 0.300 nan 8.290 nan 0.000 0.551 150 D N 0.182 120.579 120.400 -0.006 0.000 2.104 150 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 150 D C 2.256 178.647 176.300 0.152 0.000 0.994 150 D CA 1.092 55.113 54.000 0.035 0.000 0.830 150 D CB -0.441 40.351 40.800 -0.014 0.000 0.959 150 D HN 0.299 nan 8.370 nan 0.000 0.452 151 H N 0.074 119.187 119.070 0.071 0.000 2.321 151 H HA -0.025 4.530 4.556 -0.002 0.000 0.300 151 H C 2.454 177.700 175.328 -0.137 0.000 1.087 151 H CA 0.497 56.578 56.048 0.055 0.000 1.319 151 H CB -0.732 29.060 29.762 0.051 0.000 1.379 151 H HN 0.002 nan 8.280 nan 0.000 0.501 152 V N 0.502 120.465 119.914 0.081 0.000 2.287 152 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 152 V C 2.440 178.528 176.094 -0.009 0.000 1.053 152 V CA 2.348 64.660 62.300 0.019 0.000 1.027 152 V CB -0.850 31.011 31.823 0.064 0.000 0.646 152 V HN 0.479 nan 8.190 nan 0.000 0.447 153 T N 0.143 114.712 114.554 0.025 0.000 2.652 153 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 153 T C 1.864 176.573 174.700 0.014 0.000 1.039 153 T CA 1.814 63.929 62.100 0.025 0.000 1.153 153 T CB -0.427 68.466 68.868 0.041 0.000 0.863 153 T HN 0.457 nan 8.240 nan 0.000 0.428 154 N N 0.975 119.694 118.700 0.032 0.000 2.120 154 N HA -0.011 4.728 4.740 -0.002 0.000 0.188 154 N C 1.986 177.454 175.510 -0.070 0.000 1.024 154 N CA 0.987 54.066 53.050 0.048 0.000 0.852 154 N CB -0.390 38.234 38.487 0.229 0.000 1.003 154 N HN 0.328 nan 8.380 nan 0.000 0.424 155 L N 1.112 122.172 121.223 -0.273 0.000 2.017 155 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 155 L C 2.609 179.420 176.870 -0.099 0.000 1.073 155 L CA 1.158 55.822 54.840 -0.294 0.000 0.745 155 L CB -0.250 41.569 42.059 -0.401 0.000 0.894 155 L HN 0.109 nan 8.230 nan 0.000 0.432 156 R N -0.098 120.366 120.500 -0.060 0.000 2.073 156 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 156 R C 2.309 178.609 176.300 0.001 0.000 1.134 156 R CA 1.271 57.361 56.100 -0.016 0.000 0.952 156 R CB -0.231 30.068 30.300 -0.002 0.000 0.850 156 R HN 0.310 nan 8.270 nan 0.000 0.433 157 K N 0.195 120.599 120.400 0.007 0.000 2.148 157 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 157 K C 1.968 178.586 176.600 0.030 0.000 1.050 157 K CA 1.192 57.492 56.287 0.022 0.000 0.942 157 K CB -0.030 32.488 32.500 0.031 0.000 0.724 157 K HN 0.229 nan 8.250 nan 0.000 0.446 158 M N -0.718 118.901 119.600 0.032 0.000 2.476 158 M HA -0.015 4.463 4.480 -0.002 0.000 0.262 158 M C 0.957 177.283 176.300 0.043 0.000 1.079 158 M CA 1.055 56.386 55.300 0.051 0.000 1.104 158 M CB 0.399 33.045 32.600 0.077 0.000 1.409 158 M HN 0.434 nan 8.290 nan 0.000 0.467 159 G N 0.242 109.058 108.800 0.027 0.000 2.148 159 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.203 159 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.203 159 G C 0.111 175.026 174.900 0.024 0.000 0.993 159 G CA -0.168 44.947 45.100 0.026 0.000 0.661 159 G HN 0.668 nan 8.290 nan 0.000 0.518 160 A N 0.640 123.469 122.820 0.015 0.000 2.425 160 A HA 0.699 5.018 4.320 -0.002 0.000 0.242 160 A C -0.131 177.461 177.584 0.013 0.000 1.077 160 A CA -0.254 51.791 52.037 0.013 0.000 0.781 160 A CB 0.619 19.613 19.000 -0.010 0.000 1.020 160 A HN 0.164 nan 8.150 nan 0.000 0.494 161 P HA 0.078 nan 4.420 nan 0.000 0.251 161 P C 0.400 177.719 177.300 0.031 0.000 1.223 161 P CA 0.499 63.617 63.100 0.029 0.000 0.796 161 P CB 0.418 32.140 31.700 0.037 0.000 1.068 162 E N 0.397 120.613 120.200 0.026 0.000 2.110 162 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 162 E C 1.060 177.677 176.600 0.028 0.000 0.988 162 E CA 0.778 57.193 56.400 0.024 0.000 0.804 162 E CB -0.686 29.026 29.700 0.020 0.000 0.745 162 E HN 0.079 nan 8.360 nan 0.000 0.458 163 S N -0.019 115.701 115.700 0.033 0.000 2.423 163 S HA 0.247 4.716 4.470 -0.002 0.000 0.302 163 S C 1.224 175.858 174.600 0.056 0.000 1.143 163 S CA -0.053 58.172 58.200 0.041 0.000 1.080 163 S CB 0.630 63.858 63.200 0.046 0.000 1.081 163 S HN 0.311 nan 8.310 nan 0.000 0.522 164 G N 4.774 113.604 108.800 0.051 0.000 2.422 164 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.218 164 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.218 164 G C 1.225 176.188 174.900 0.104 0.000 1.140 164 G CA 0.631 45.771 45.100 0.067 0.000 0.775 164 G HN 0.664 nan 8.290 nan 0.000 0.545 165 L N 1.472 122.741 121.223 0.075 0.000 2.043 165 L HA -0.007 4.331 4.340 -0.002 0.000 0.212 165 L C 3.079 180.057 176.870 0.179 0.000 1.075 165 L CA 2.213 57.115 54.840 0.104 0.000 0.752 165 L CB -0.728 41.364 42.059 0.055 0.000 0.891 165 L HN 0.247 nan 8.230 nan 0.000 0.432 166 A N -0.892 122.011 122.820 0.139 0.000 1.858 166 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 166 A C 2.157 179.862 177.584 0.202 0.000 1.190 166 A CA 1.883 54.011 52.037 0.151 0.000 0.617 166 A CB -0.668 18.390 19.000 0.096 0.000 0.827 166 A HN 0.612 nan 8.150 nan 0.000 0.443 167 E N -1.691 118.616 120.200 0.178 0.000 2.106 167 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 167 E C 1.883 178.665 176.600 0.304 0.000 0.984 167 E CA 1.385 57.920 56.400 0.225 0.000 0.806 167 E CB -0.344 29.404 29.700 0.081 0.000 0.750 167 E HN 0.806 nan 8.360 nan 0.000 0.458 168 Y N 1.629 122.002 120.300 0.122 0.000 2.128 168 Y HA -0.224 4.325 4.550 -0.002 0.000 0.284 168 Y C 2.039 177.964 175.900 0.042 0.000 1.154 168 Y CA 1.508 59.657 58.100 0.081 0.000 1.149 168 Y CB -0.186 38.296 38.460 0.037 0.000 0.976 168 Y HN -0.071 nan 8.280 nan 0.000 0.505 169 L N -1.384 119.950 121.223 0.185 0.000 2.156 169 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 169 L C 2.266 179.104 176.870 -0.054 0.000 1.095 169 L CA 1.130 55.978 54.840 0.013 0.000 0.770 169 L CB -0.613 41.571 42.059 0.209 0.000 0.914 169 L HN 0.280 nan 8.230 nan 0.000 0.439 170 F N 1.075 120.997 119.950 -0.047 0.000 2.146 170 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 170 F C 2.409 178.051 175.800 -0.263 0.000 1.096 170 F CA 1.829 59.765 58.000 -0.105 0.000 1.275 170 F CB -0.259 38.721 39.000 -0.033 0.000 1.008 170 F HN 0.177 nan 8.300 nan 0.000 0.480 171 D N 0.348 120.721 120.400 -0.045 0.000 2.116 171 D HA -0.224 4.415 4.640 -0.002 0.000 0.193 171 D C 1.920 177.959 176.300 -0.435 0.000 0.998 171 D CA 1.453 55.306 54.000 -0.246 0.000 0.836 171 D CB 0.051 40.873 40.800 0.038 0.000 0.951 171 D HN 0.225 nan 8.370 nan 0.000 0.449 172 K N -0.133 119.960 120.400 -0.512 0.000 2.001 172 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 172 K C 2.186 178.510 176.600 -0.459 0.000 1.048 172 K CA 1.098 57.047 56.287 -0.563 0.000 0.932 172 K CB -0.701 31.319 32.500 -0.800 0.000 0.715 172 K HN 0.454 nan 8.250 nan 0.000 0.437 173 H N -0.379 118.500 119.070 -0.318 0.000 2.520 173 H HA 0.130 4.685 4.556 -0.002 0.000 0.279 173 H C 1.628 176.716 175.328 -0.400 0.000 0.990 173 H CA 0.947 56.823 56.048 -0.286 0.000 1.288 173 H CB 0.362 30.009 29.762 -0.190 0.000 1.446 173 H HN 0.127 nan 8.280 nan 0.000 0.538 174 T N 0.496 114.704 114.554 -0.577 0.000 3.045 174 T HA 0.156 4.505 4.350 -0.002 0.000 0.239 174 T C 2.122 176.372 174.700 -0.750 0.000 1.008 174 T CA 0.066 61.693 62.100 -0.788 0.000 1.143 174 T CB 0.179 68.171 68.868 -1.459 0.000 0.894 174 T HN 0.088 nan 8.240 nan 0.000 0.451 175 L N 0.822 121.511 121.223 -0.890 0.000 2.509 175 L HA 0.310 4.649 4.340 -0.002 0.000 0.222 175 L C 1.483 178.094 176.870 -0.431 0.000 1.123 175 L CA -0.151 54.264 54.840 -0.707 0.000 0.856 175 L CB -0.352 41.166 42.059 -0.902 0.000 0.985 175 L HN 0.202 nan 8.230 nan 0.000 0.456 176 G N 0.000 108.574 108.800 -0.377 0.000 5.446 176 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 176 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 176 G CA 0.000 44.946 45.100 -0.258 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925