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 3erz_1_H DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYDQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERC HAEKLMKLQN QRGGRIFLQD IKKPDRDDWE SGLNAMEAAL DATA SEQUENCE QLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNCQVCA IKCLGDHVTN 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 0.000 174.714 174.700 0.023 0.000 1.109 5 T CA 0.000 62.117 62.100 0.028 0.000 1.349 5 T CB 0.000 68.882 68.868 0.023 0.000 0.612 6 S N 1.823 117.540 115.700 0.027 0.000 2.552 6 S HA 0.015 4.484 4.470 -0.001 0.000 0.289 6 S C 1.725 176.328 174.600 0.005 0.000 1.304 6 S CA 0.126 58.334 58.200 0.014 0.000 1.063 6 S CB 0.602 63.810 63.200 0.014 0.000 0.848 6 S HN 0.785 nan 8.310 nan 0.000 0.499 7 Q N 3.647 123.444 119.800 -0.004 0.000 2.291 7 Q HA -0.076 4.264 4.340 -0.001 0.000 0.205 7 Q C 1.533 177.523 176.000 -0.017 0.000 0.970 7 Q CA 1.725 57.523 55.803 -0.009 0.000 0.876 7 Q CB -0.461 28.270 28.738 -0.011 0.000 0.935 7 Q HN 0.722 nan 8.270 nan 0.000 0.455 8 V N -1.642 118.256 119.914 -0.027 0.000 3.174 8 V HA 0.156 4.276 4.120 -0.001 0.000 0.254 8 V C 1.222 177.287 176.094 -0.049 0.000 1.120 8 V CA 0.071 62.343 62.300 -0.046 0.000 1.114 8 V CB -0.603 31.180 31.823 -0.067 0.000 0.756 8 V HN 0.187 nan 8.190 nan 0.000 0.467 9 R N 1.815 122.301 120.500 -0.023 0.000 2.585 9 R HA 0.224 4.564 4.340 -0.001 0.000 0.275 9 R C -0.098 176.210 176.300 0.012 0.000 1.018 9 R CA 0.739 56.844 56.100 0.007 0.000 1.072 9 R CB 0.026 30.363 30.300 0.061 0.000 0.953 9 R HN 0.781 nan 8.270 nan 0.000 0.419 10 Q N 3.686 123.501 119.800 0.024 0.000 2.520 10 Q HA 0.050 4.389 4.340 -0.001 0.000 0.237 10 Q C -1.035 174.994 176.000 0.048 0.000 0.875 10 Q CA -0.346 55.471 55.803 0.023 0.000 1.028 10 Q CB 0.826 29.558 28.738 -0.010 0.000 1.534 10 Q HN 0.832 nan 8.270 nan 0.000 0.471 11 N N 1.916 120.654 118.700 0.064 0.000 2.828 11 N HA -0.260 4.480 4.740 -0.001 0.000 0.248 11 N C -1.961 173.635 175.510 0.144 0.000 1.044 11 N CA 1.327 54.422 53.050 0.076 0.000 0.851 11 N CB -0.989 37.533 38.487 0.059 0.000 1.136 11 N HN 0.603 nan 8.380 nan 0.000 0.572 12 Y N 1.741 122.034 120.300 -0.012 0.000 2.434 12 Y HA 0.390 4.940 4.550 -0.001 0.000 0.341 12 Y C 0.178 176.075 175.900 -0.006 0.000 0.965 12 Y CA -1.476 56.618 58.100 -0.009 0.000 1.205 12 Y CB 0.234 38.683 38.460 -0.019 0.000 1.121 12 Y HN 0.112 nan 8.280 nan 0.000 0.507 13 D N 3.838 124.102 120.400 -0.227 0.000 2.339 13 D HA 0.005 4.644 4.640 -0.001 0.000 0.245 13 D C 0.647 176.731 176.300 -0.361 0.000 1.115 13 D CA 0.034 53.896 54.000 -0.231 0.000 0.917 13 D CB 1.389 42.101 40.800 -0.147 0.000 1.192 13 D HN 0.709 nan 8.370 nan 0.000 0.428 14 Q N 1.790 121.465 119.800 -0.209 0.000 2.135 14 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 14 Q C 1.204 177.097 176.000 -0.178 0.000 0.981 14 Q CA 1.221 56.918 55.803 -0.177 0.000 0.856 14 Q CB 0.080 28.758 28.738 -0.101 0.000 0.902 14 Q HN 0.576 nan 8.270 nan 0.000 0.425 15 D N 0.511 120.819 120.400 -0.154 0.000 2.117 15 D HA -0.081 4.559 4.640 -0.001 0.000 0.197 15 D C 2.040 178.253 176.300 -0.146 0.000 0.987 15 D CA 1.009 54.937 54.000 -0.121 0.000 0.829 15 D CB 0.020 40.765 40.800 -0.091 0.000 0.961 15 D HN 0.096 nan 8.370 nan 0.000 0.460 16 S N 0.873 116.438 115.700 -0.225 0.000 2.348 16 S HA -0.201 4.268 4.470 -0.001 0.000 0.221 16 S C 1.893 176.340 174.600 -0.255 0.000 1.033 16 S CA 1.173 59.228 58.200 -0.243 0.000 1.010 16 S CB -0.284 62.703 63.200 -0.355 0.000 0.891 16 S HN 0.377 nan 8.310 nan 0.000 0.442 17 E N 1.342 121.265 120.200 -0.461 0.000 2.070 17 E HA -0.241 4.109 4.350 -0.001 0.000 0.197 17 E C 2.108 178.695 176.600 -0.022 0.000 1.004 17 E CA 1.301 57.580 56.400 -0.200 0.000 0.805 17 E CB -0.308 29.288 29.700 -0.173 0.000 0.744 17 E HN 0.478 nan 8.360 nan 0.000 0.451 18 A N 1.142 123.928 122.820 -0.056 0.000 1.873 18 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 18 A C 2.466 180.047 177.584 -0.005 0.000 1.186 18 A CA 1.899 53.925 52.037 -0.020 0.000 0.616 18 A CB -0.964 18.006 19.000 -0.050 0.000 0.823 18 A HN 0.451 nan 8.150 nan 0.000 0.442 19 A N 0.173 122.977 122.820 -0.026 0.000 1.927 19 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 19 A C 2.053 179.646 177.584 0.015 0.000 1.185 19 A CA 1.887 53.918 52.037 -0.010 0.000 0.639 19 A CB -0.584 18.403 19.000 -0.022 0.000 0.820 19 A HN 0.436 nan 8.150 nan 0.000 0.451 20 I N 0.452 121.041 120.570 0.032 0.000 2.113 20 I HA -0.225 3.945 4.170 -0.001 0.000 0.238 20 I C 2.076 178.231 176.117 0.064 0.000 1.070 20 I CA 1.464 62.797 61.300 0.054 0.000 1.332 20 I CB -1.810 36.250 38.000 0.100 0.000 1.044 20 I HN 0.358 nan 8.210 nan 0.000 0.402 21 N N 0.844 119.594 118.700 0.083 0.000 2.132 21 N HA -0.263 4.477 4.740 -0.001 0.000 0.191 21 N C 1.976 177.532 175.510 0.078 0.000 1.015 21 N CA 1.470 54.579 53.050 0.098 0.000 0.864 21 N CB -0.465 38.105 38.487 0.139 0.000 1.006 21 N HN 0.398 nan 8.380 nan 0.000 0.430 22 R N 0.895 121.428 120.500 0.055 0.000 2.066 22 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 22 R C 2.190 178.519 176.300 0.049 0.000 1.131 22 R CA 1.329 57.454 56.100 0.042 0.000 0.955 22 R CB -0.155 30.157 30.300 0.021 0.000 0.851 22 R HN 0.059 nan 8.270 nan 0.000 0.432 23 Q N 0.749 120.576 119.800 0.045 0.000 2.170 23 Q HA -0.089 4.251 4.340 -0.001 0.000 0.203 23 Q C 1.783 177.833 176.000 0.085 0.000 0.976 23 Q CA 1.722 57.555 55.803 0.050 0.000 0.858 23 Q CB -0.179 28.565 28.738 0.010 0.000 0.907 23 Q HN 0.511 nan 8.270 nan 0.000 0.433 24 I N 0.435 121.057 120.570 0.086 0.000 2.127 24 I HA -0.299 3.870 4.170 -0.001 0.000 0.241 24 I C 2.423 178.612 176.117 0.120 0.000 1.075 24 I CA 1.421 62.787 61.300 0.109 0.000 1.334 24 I CB -0.554 37.502 38.000 0.094 0.000 1.040 24 I HN 0.391 nan 8.210 nan 0.000 0.405 25 N N 1.217 119.979 118.700 0.103 0.000 2.120 25 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 25 N C 2.022 177.622 175.510 0.150 0.000 1.024 25 N CA 1.378 54.495 53.050 0.111 0.000 0.852 25 N CB -0.092 38.444 38.487 0.082 0.000 1.003 25 N HN 0.179 nan 8.380 nan 0.000 0.424 26 L N 2.227 123.528 121.223 0.131 0.000 2.079 26 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 26 L C 2.161 179.174 176.870 0.239 0.000 1.081 26 L CA 1.711 56.650 54.840 0.166 0.000 0.752 26 L CB -0.591 41.537 42.059 0.116 0.000 0.896 26 L HN 0.107 nan 8.230 nan 0.000 0.433 27 E N -0.270 120.055 120.200 0.209 0.000 2.047 27 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 27 E C 2.331 179.048 176.600 0.195 0.000 0.987 27 E CA 1.559 58.096 56.400 0.228 0.000 0.799 27 E CB -0.480 29.378 29.700 0.263 0.000 0.752 27 E HN 0.533 nan 8.360 nan 0.000 0.449 28 L N 0.281 121.609 121.223 0.174 0.000 2.043 28 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 28 L C 2.638 179.608 176.870 0.166 0.000 1.075 28 L CA 1.500 56.421 54.840 0.135 0.000 0.752 28 L CB -0.625 41.496 42.059 0.104 0.000 0.891 28 L HN 0.153 nan 8.230 nan 0.000 0.432 29 Y N 0.815 121.175 120.300 0.101 0.000 2.070 29 Y HA -0.323 4.226 4.550 -0.001 0.000 0.280 29 Y C 2.539 178.506 175.900 0.111 0.000 1.148 29 Y CA 1.431 59.608 58.100 0.129 0.000 1.125 29 Y CB -0.567 37.952 38.460 0.097 0.000 0.975 29 Y HN 0.097 nan 8.280 nan 0.000 0.492 30 A N -0.661 122.185 122.820 0.043 0.000 1.927 30 A HA -0.302 4.017 4.320 -0.001 0.000 0.220 30 A C 2.534 180.019 177.584 -0.164 0.000 1.185 30 A CA 2.404 54.348 52.037 -0.155 0.000 0.639 30 A CB -1.596 17.419 19.000 0.025 0.000 0.820 30 A HN 0.564 nan 8.150 nan 0.000 0.451 31 S N -2.217 113.506 115.700 0.039 0.000 2.370 31 S HA -0.189 4.280 4.470 -0.001 0.000 0.226 31 S C 1.938 176.610 174.600 0.121 0.000 1.033 31 S CA 1.600 59.867 58.200 0.113 0.000 1.011 31 S CB -0.510 62.748 63.200 0.096 0.000 0.852 31 S HN 0.618 nan 8.310 nan 0.000 0.457 32 Y N 2.108 122.350 120.300 -0.096 0.000 2.181 32 Y HA -0.056 4.493 4.550 -0.001 0.000 0.288 32 Y C 2.367 178.172 175.900 -0.158 0.000 1.146 32 Y CA 0.783 58.823 58.100 -0.100 0.000 1.164 32 Y CB -0.946 37.456 38.460 -0.097 0.000 0.982 32 Y HN 0.107 nan 8.280 nan 0.000 0.515 33 V N -0.801 118.956 119.914 -0.263 0.000 2.295 33 V HA -0.363 3.756 4.120 -0.001 0.000 0.246 33 V C 2.112 178.025 176.094 -0.302 0.000 1.049 33 V CA 2.204 64.275 62.300 -0.383 0.000 1.024 33 V CB -1.037 30.426 31.823 -0.599 0.000 0.648 33 V HN 0.421 nan 8.190 nan 0.000 0.447 34 Y N -0.972 119.208 120.300 -0.200 0.000 2.274 34 Y HA -0.232 4.317 4.550 -0.001 0.000 0.290 34 Y C 2.336 178.182 175.900 -0.090 0.000 1.145 34 Y CA 1.063 59.059 58.100 -0.173 0.000 1.203 34 Y CB -0.086 38.340 38.460 -0.056 0.000 0.984 34 Y HN 0.245 nan 8.280 nan 0.000 0.533 35 L N -0.594 120.723 121.223 0.157 0.000 2.093 35 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 35 L C 2.541 179.551 176.870 0.232 0.000 1.085 35 L CA 1.926 56.892 54.840 0.210 0.000 0.755 35 L CB -0.976 41.238 42.059 0.258 0.000 0.904 35 L HN 0.091 nan 8.230 nan 0.000 0.435 36 S N -1.010 114.751 115.700 0.101 0.000 2.368 36 S HA -0.205 4.265 4.470 -0.001 0.000 0.225 36 S C 1.998 176.704 174.600 0.175 0.000 1.030 36 S CA 1.626 59.921 58.200 0.159 0.000 0.999 36 S CB -0.222 63.075 63.200 0.162 0.000 0.844 36 S HN 0.533 nan 8.310 nan 0.000 0.459 37 M N 0.668 120.126 119.600 -0.238 0.000 2.132 37 M HA -0.046 4.434 4.480 -0.001 0.000 0.263 37 M C 2.595 178.957 176.300 0.104 0.000 1.065 37 M CA 1.476 56.448 55.300 -0.546 0.000 1.122 37 M CB -0.679 31.141 32.600 -1.300 0.000 1.365 37 M HN 0.445 nan 8.290 nan 0.000 0.411 38 S N 0.206 116.005 115.700 0.166 0.000 2.359 38 S HA -0.203 4.266 4.470 -0.001 0.000 0.222 38 S C 1.678 176.368 174.600 0.151 0.000 1.038 38 S CA 1.596 59.947 58.200 0.252 0.000 1.051 38 S CB -0.460 62.789 63.200 0.083 0.000 0.944 38 S HN 0.496 nan 8.310 nan 0.000 0.433 39 Y N 0.094 120.528 120.300 0.223 0.000 2.632 39 Y HA 0.057 4.606 4.550 -0.001 0.000 0.301 39 Y C 1.877 177.878 175.900 0.168 0.000 1.172 39 Y CA 0.673 58.880 58.100 0.178 0.000 1.328 39 Y CB -0.485 38.054 38.460 0.132 0.000 1.016 39 Y HN 0.536 nan 8.280 nan 0.000 0.529 40 Y N -1.048 119.344 120.300 0.152 0.000 2.269 40 Y HA -0.116 4.434 4.550 -0.001 0.000 0.294 40 Y C 1.327 177.111 175.900 -0.193 0.000 1.120 40 Y CA 1.116 59.197 58.100 -0.031 0.000 1.159 40 Y CB -0.632 37.772 38.460 -0.093 0.000 1.024 40 Y HN 0.047 nan 8.280 nan 0.000 0.532 41 F N 0.070 120.035 119.950 0.026 0.000 2.748 41 F HA 0.036 4.562 4.527 -0.001 0.000 0.299 41 F C 1.789 177.550 175.800 -0.065 0.000 1.154 41 F CA 1.070 59.034 58.000 -0.060 0.000 1.446 41 F CB -0.254 38.828 39.000 0.137 0.000 1.112 41 F HN 0.124 nan 8.300 nan 0.000 0.584 42 D N 0.146 120.587 120.400 0.067 0.000 2.333 42 D HA -0.025 4.615 4.640 -0.001 0.000 0.208 42 D C 0.743 177.054 176.300 0.018 0.000 0.984 42 D CA 0.178 54.199 54.000 0.036 0.000 0.873 42 D CB 0.172 40.972 40.800 -0.000 0.000 0.935 42 D HN 0.027 nan 8.370 nan 0.000 0.521 43 R N 1.290 121.757 120.500 -0.054 0.000 2.522 43 R HA 0.023 4.362 4.340 -0.001 0.000 0.284 43 R C 1.249 177.502 176.300 -0.078 0.000 1.032 43 R CA 0.454 56.506 56.100 -0.081 0.000 1.049 43 R CB 0.529 30.714 30.300 -0.192 0.000 0.956 43 R HN 0.320 nan 8.270 nan 0.000 0.422 44 D N 2.641 123.021 120.400 -0.034 0.000 2.315 44 D HA -0.209 4.430 4.640 -0.001 0.000 0.211 44 D C 0.315 176.592 176.300 -0.038 0.000 0.977 44 D CA 1.437 55.425 54.000 -0.021 0.000 0.894 44 D CB 0.030 40.827 40.800 -0.004 0.000 0.910 44 D HN 0.636 nan 8.370 nan 0.000 0.490 45 D N -0.341 120.015 120.400 -0.073 0.000 2.349 45 D HA 0.026 4.665 4.640 -0.001 0.000 0.214 45 D C 1.657 177.887 176.300 -0.117 0.000 1.063 45 D CA -0.190 53.765 54.000 -0.075 0.000 0.847 45 D CB 0.501 41.261 40.800 -0.067 0.000 0.933 45 D HN 0.254 nan 8.370 nan 0.000 0.513 46 V N 0.154 119.962 119.914 -0.176 0.000 2.854 46 V HA 0.384 4.504 4.120 -0.001 0.000 0.236 46 V C 1.003 177.060 176.094 -0.062 0.000 1.157 46 V CA 0.158 62.323 62.300 -0.225 0.000 1.187 46 V CB -0.601 30.876 31.823 -0.577 0.000 0.949 46 V HN 0.331 nan 8.190 nan 0.000 0.488 47 A N 1.111 123.910 122.820 -0.034 0.000 2.136 47 A HA -0.193 4.127 4.320 -0.001 0.000 0.274 47 A C -0.131 177.516 177.584 0.104 0.000 1.388 47 A CA 0.901 52.964 52.037 0.044 0.000 0.741 47 A CB -1.799 17.229 19.000 0.047 0.000 1.173 47 A HN 0.511 nan 8.150 nan 0.000 0.329 48 L N 1.635 122.956 121.223 0.163 0.000 2.502 48 L HA 0.214 4.554 4.340 -0.001 0.000 0.249 48 L C 1.329 178.326 176.870 0.211 0.000 1.446 48 L CA -0.917 54.046 54.840 0.204 0.000 0.887 48 L CB 0.842 43.029 42.059 0.213 0.000 1.126 48 L HN 0.400 nan 8.230 nan 0.000 0.509 49 K N 0.621 121.088 120.400 0.110 0.000 2.107 49 K HA -0.187 4.133 4.320 -0.001 0.000 0.211 49 K C 1.392 178.016 176.600 0.040 0.000 1.049 49 K CA 1.605 57.930 56.287 0.062 0.000 0.927 49 K CB -0.012 32.497 32.500 0.015 0.000 0.714 49 K HN 0.518 nan 8.250 nan 0.000 0.452 50 N N -0.123 118.582 118.700 0.009 0.000 2.270 50 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 50 N C 1.938 177.375 175.510 -0.122 0.000 1.016 50 N CA 0.818 53.811 53.050 -0.095 0.000 0.870 50 N CB -0.339 38.023 38.487 -0.207 0.000 0.979 50 N HN 0.132 nan 8.380 nan 0.000 0.431 51 F N 1.819 121.643 119.950 -0.209 0.000 2.102 51 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 51 F C 2.484 178.211 175.800 -0.122 0.000 1.105 51 F CA 1.033 58.816 58.000 -0.362 0.000 1.239 51 F CB -0.650 37.868 39.000 -0.803 0.000 0.991 51 F HN 0.002 nan 8.300 nan 0.000 0.474 52 A N 0.145 123.099 122.820 0.223 0.000 1.892 52 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 52 A C 2.225 179.855 177.584 0.077 0.000 1.188 52 A CA 2.104 54.264 52.037 0.206 0.000 0.631 52 A CB -0.692 18.375 19.000 0.111 0.000 0.822 52 A HN 0.363 nan 8.150 nan 0.000 0.447 53 K N -1.881 118.527 120.400 0.014 0.000 1.985 53 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 53 K C 2.034 178.608 176.600 -0.043 0.000 1.047 53 K CA 1.619 57.892 56.287 -0.023 0.000 0.932 53 K CB -0.534 31.937 32.500 -0.049 0.000 0.716 53 K HN 0.523 nan 8.250 nan 0.000 0.439 54 Y N 1.147 121.297 120.300 -0.249 0.000 2.062 54 Y HA -0.327 4.223 4.550 -0.001 0.000 0.276 54 Y C 1.918 177.608 175.900 -0.350 0.000 1.189 54 Y CA 1.756 59.625 58.100 -0.384 0.000 1.130 54 Y CB -0.632 37.417 38.460 -0.684 0.000 0.959 54 Y HN -0.010 nan 8.280 nan 0.000 0.499 55 F N -1.216 118.643 119.950 -0.152 0.000 2.171 55 F HA -0.216 4.310 4.527 -0.001 0.000 0.300 55 F C 2.236 177.876 175.800 -0.268 0.000 1.090 55 F CA 0.877 58.724 58.000 -0.255 0.000 1.293 55 F CB -0.498 38.493 39.000 -0.015 0.000 1.013 55 F HN 0.194 nan 8.300 nan 0.000 0.486 56 L N -0.092 121.134 121.223 0.005 0.000 2.083 56 L HA -0.233 4.107 4.340 -0.001 0.000 0.209 56 L C 2.336 179.113 176.870 -0.155 0.000 1.083 56 L CA 1.966 56.755 54.840 -0.084 0.000 0.752 56 L CB -1.030 40.999 42.059 -0.051 0.000 0.899 56 L HN 0.163 nan 8.230 nan 0.000 0.433 57 H N -1.227 117.732 119.070 -0.185 0.000 2.357 57 H HA -0.155 4.401 4.556 -0.001 0.000 0.301 57 H C 2.209 177.373 175.328 -0.273 0.000 1.082 57 H CA 1.948 57.905 56.048 -0.151 0.000 1.342 57 H CB 0.027 29.659 29.762 -0.215 0.000 1.389 57 H HN 0.333 nan 8.280 nan 0.000 0.511 58 Q N -0.052 119.397 119.800 -0.585 0.000 2.135 58 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 58 Q C 2.689 178.360 176.000 -0.547 0.000 0.981 58 Q CA 1.615 56.935 55.803 -0.805 0.000 0.856 58 Q CB -0.566 27.417 28.738 -1.258 0.000 0.902 58 Q HN 0.439 nan 8.270 nan 0.000 0.425 59 S N -1.058 114.448 115.700 -0.323 0.000 2.345 59 S HA -0.179 4.290 4.470 -0.001 0.000 0.220 59 S C 1.719 176.249 174.600 -0.117 0.000 1.031 59 S CA 1.030 59.181 58.200 -0.083 0.000 0.996 59 S CB -0.304 62.841 63.200 -0.091 0.000 0.882 59 S HN 0.538 nan 8.310 nan 0.000 0.445 60 H N 1.139 120.136 119.070 -0.122 0.000 2.387 60 H HA 0.012 4.568 4.556 -0.001 0.000 0.299 60 H C 2.280 177.480 175.328 -0.214 0.000 1.099 60 H CA 1.581 57.556 56.048 -0.123 0.000 1.315 60 H CB -0.441 29.262 29.762 -0.099 0.000 1.380 60 H HN 0.613 nan 8.280 nan 0.000 0.513 61 E N 0.424 120.461 120.200 -0.272 0.000 2.051 61 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 61 E C 2.173 178.505 176.600 -0.446 0.000 0.991 61 E CA 0.648 56.801 56.400 -0.411 0.000 0.799 61 E CB 0.231 29.588 29.700 -0.572 0.000 0.748 61 E HN 0.416 nan 8.360 nan 0.000 0.449 62 E N 0.455 120.491 120.200 -0.273 0.000 2.077 62 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 62 E C 2.063 178.664 176.600 0.001 0.000 0.989 62 E CA 0.570 56.895 56.400 -0.124 0.000 0.800 62 E CB -0.218 29.543 29.700 0.102 0.000 0.746 62 E HN 0.138 nan 8.360 nan 0.000 0.452 63 R N 0.695 121.208 120.500 0.022 0.000 2.152 63 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 63 R C 2.216 178.557 176.300 0.069 0.000 1.117 63 R CA 0.876 57.016 56.100 0.066 0.000 0.981 63 R CB -0.589 29.758 30.300 0.079 0.000 0.870 63 R HN 0.200 nan 8.270 nan 0.000 0.451 64 C N -0.392 118.919 119.300 0.018 0.000 2.466 64 C HA -0.022 4.438 4.460 -0.001 0.000 0.278 64 C C 2.354 177.434 174.990 0.150 0.000 1.288 64 C CA 0.562 59.606 59.018 0.043 0.000 1.722 64 C CB -0.909 26.820 27.740 -0.018 0.000 2.017 64 C HN 0.581 nan 8.230 nan 0.000 0.488 65 H N 0.037 119.138 119.070 0.053 0.000 2.352 65 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 65 H C 2.411 177.888 175.328 0.248 0.000 1.097 65 H CA 1.291 57.406 56.048 0.111 0.000 1.311 65 H CB -0.070 29.768 29.762 0.126 0.000 1.377 65 H HN 0.542 nan 8.280 nan 0.000 0.504 66 A N 1.478 124.490 122.820 0.320 0.000 1.859 66 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 66 A C 2.138 179.833 177.584 0.185 0.000 1.198 66 A CA 2.102 54.277 52.037 0.231 0.000 0.629 66 A CB -0.552 18.546 19.000 0.163 0.000 0.830 66 A HN 0.512 nan 8.150 nan 0.000 0.446 67 E N -0.643 119.645 120.200 0.147 0.000 2.085 67 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 67 E C 2.117 178.791 176.600 0.124 0.000 0.994 67 E CA 1.374 57.839 56.400 0.108 0.000 0.801 67 E CB -0.185 29.562 29.700 0.079 0.000 0.743 67 E HN 0.638 nan 8.360 nan 0.000 0.453 68 K N 0.478 120.982 120.400 0.175 0.000 2.147 68 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 68 K C 1.986 178.740 176.600 0.257 0.000 1.049 68 K CA 0.574 56.983 56.287 0.204 0.000 0.936 68 K CB 0.085 32.711 32.500 0.211 0.000 0.722 68 K HN 0.015 nan 8.250 nan 0.000 0.446 69 L N 0.904 122.294 121.223 0.279 0.000 2.109 69 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 69 L C 2.052 178.960 176.870 0.064 0.000 1.086 69 L CA 1.525 56.480 54.840 0.192 0.000 0.760 69 L CB -0.467 41.702 42.059 0.183 0.000 0.910 69 L HN 0.265 nan 8.230 nan 0.000 0.437 70 M N -1.519 118.124 119.600 0.072 0.000 2.159 70 M HA -0.200 4.280 4.480 -0.001 0.000 0.263 70 M C 2.122 178.414 176.300 -0.012 0.000 1.063 70 M CA 1.276 56.593 55.300 0.028 0.000 1.110 70 M CB -0.341 32.279 32.600 0.033 0.000 1.374 70 M HN 0.081 nan 8.290 nan 0.000 0.411 71 K N 0.666 121.063 120.400 -0.004 0.000 2.002 71 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 71 K C 2.004 178.536 176.600 -0.113 0.000 1.048 71 K CA 1.244 57.510 56.287 -0.036 0.000 0.930 71 K CB -0.795 31.706 32.500 0.002 0.000 0.714 71 K HN 0.221 nan 8.250 nan 0.000 0.438 72 L N 2.044 123.151 121.223 -0.194 0.000 1.997 72 L HA -0.294 4.045 4.340 -0.001 0.000 0.216 72 L C 2.548 179.246 176.870 -0.287 0.000 1.074 72 L CA 2.039 56.647 54.840 -0.386 0.000 0.763 72 L CB -0.858 40.794 42.059 -0.680 0.000 0.890 72 L HN 0.185 nan 8.230 nan 0.000 0.434 73 Q N 0.118 119.817 119.800 -0.169 0.000 2.062 73 Q HA -0.293 4.047 4.340 -0.001 0.000 0.209 73 Q C 2.102 178.023 176.000 -0.131 0.000 0.996 73 Q CA 2.748 58.494 55.803 -0.095 0.000 0.859 73 Q CB -0.542 28.198 28.738 0.003 0.000 0.920 73 Q HN 0.739 nan 8.270 nan 0.000 0.415 74 N N -1.141 117.494 118.700 -0.107 0.000 2.166 74 N HA -0.177 4.563 4.740 -0.001 0.000 0.186 74 N C 1.818 177.247 175.510 -0.134 0.000 1.019 74 N CA 0.957 53.948 53.050 -0.098 0.000 0.856 74 N CB -0.048 38.395 38.487 -0.073 0.000 0.993 74 N HN 0.381 nan 8.380 nan 0.000 0.426 75 Q N 0.281 119.978 119.800 -0.172 0.000 2.084 75 Q HA -0.047 4.292 4.340 -0.001 0.000 0.202 75 Q C 1.648 177.488 176.000 -0.267 0.000 0.978 75 Q CA 0.956 56.643 55.803 -0.193 0.000 0.844 75 Q CB 0.145 28.764 28.738 -0.198 0.000 0.898 75 Q HN 0.243 nan 8.270 nan 0.000 0.426 76 R N -1.155 119.101 120.500 -0.406 0.000 2.236 76 R HA 0.024 4.364 4.340 -0.001 0.000 0.208 76 R C 1.452 177.544 176.300 -0.347 0.000 1.036 76 R CA 1.022 56.774 56.100 -0.580 0.000 1.001 76 R CB 0.153 29.633 30.300 -1.367 0.000 0.896 76 R HN 0.500 nan 8.270 nan 0.000 0.464 77 G N -0.729 107.952 108.800 -0.200 0.000 2.218 77 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 77 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 77 G C 0.516 175.448 174.900 0.053 0.000 0.994 77 G CA -0.162 44.908 45.100 -0.049 0.000 0.637 77 G HN 0.609 nan 8.290 nan 0.000 0.505 78 G N 0.017 108.892 108.800 0.126 0.000 2.483 78 G HA2 0.536 4.496 3.960 -0.001 0.000 0.248 78 G HA3 0.536 4.496 3.960 -0.001 0.000 0.248 78 G C -0.033 174.948 174.900 0.135 0.000 1.248 78 G CA -0.232 45.034 45.100 0.275 0.000 0.838 78 G HN 0.394 nan 8.290 nan 0.000 0.566 79 R N 0.198 120.787 120.500 0.147 0.000 2.349 79 R HA 0.399 4.739 4.340 -0.001 0.000 0.299 79 R C 0.333 176.616 176.300 -0.029 0.000 1.027 79 R CA -0.475 55.637 56.100 0.020 0.000 0.958 79 R CB 0.880 31.204 30.300 0.040 0.000 1.047 79 R HN 0.448 nan 8.270 nan 0.000 0.468 80 I N 4.137 124.578 120.570 -0.215 0.000 2.474 80 I HA 0.217 4.387 4.170 -0.001 0.000 0.287 80 I C -0.513 175.325 176.117 -0.464 0.000 1.048 80 I CA 0.068 61.265 61.300 -0.171 0.000 1.383 80 I CB 0.511 38.441 38.000 -0.118 0.000 1.412 80 I HN 0.380 nan 8.210 nan 0.000 0.531 81 F N 6.246 126.209 119.950 0.021 0.000 2.553 81 F HA 0.441 4.968 4.527 -0.000 0.000 0.335 81 F C -0.172 175.638 175.800 0.018 0.000 1.148 81 F CA -0.499 57.511 58.000 0.016 0.000 0.963 81 F CB 1.165 40.172 39.000 0.012 0.000 1.217 81 F HN 0.153 nan 8.300 nan 0.000 0.441 82 L N 4.028 125.331 121.223 0.133 0.000 2.395 82 L HA 0.435 4.775 4.340 -0.001 0.000 0.269 82 L C -0.220 176.710 176.870 0.099 0.000 1.133 82 L CA -0.648 54.249 54.840 0.094 0.000 0.812 82 L CB 0.748 42.836 42.059 0.048 0.000 1.125 82 L HN 0.468 nan 8.230 nan 0.000 0.452 83 Q N 0.769 120.617 119.800 0.079 0.000 2.413 83 Q HA 0.327 4.667 4.340 -0.001 0.000 0.276 83 Q C -1.223 174.811 176.000 0.057 0.000 1.099 83 Q CA -1.005 54.837 55.803 0.065 0.000 0.814 83 Q CB 1.934 30.707 28.738 0.058 0.000 1.379 83 Q HN 0.439 nan 8.270 nan 0.000 0.436 84 D N 0.892 121.322 120.400 0.051 0.000 2.515 84 D HA -0.020 4.619 4.640 -0.001 0.000 0.232 84 D C -0.002 176.344 176.300 0.076 0.000 1.157 84 D CA 0.526 54.558 54.000 0.055 0.000 0.871 84 D CB 0.571 41.403 40.800 0.055 0.000 1.200 84 D HN 0.235 nan 8.370 nan 0.000 0.466 85 I N 2.559 123.179 120.570 0.084 0.000 2.287 85 I HA 0.052 4.221 4.170 -0.001 0.000 0.290 85 I C 0.880 177.146 176.117 0.249 0.000 1.069 85 I CA -0.516 60.870 61.300 0.144 0.000 1.237 85 I CB -0.044 37.976 38.000 0.034 0.000 1.418 85 I HN 0.023 nan 8.210 nan 0.000 0.481 86 K N 5.673 126.237 120.400 0.273 0.000 2.518 86 K HA -0.025 4.295 4.320 -0.001 0.000 0.276 86 K C 0.531 177.405 176.600 0.458 0.000 0.974 86 K CA -0.079 56.379 56.287 0.285 0.000 0.986 86 K CB 0.967 33.561 32.500 0.156 0.000 0.901 86 K HN 0.588 nan 8.250 nan 0.000 0.497 87 K N 2.086 122.673 120.400 0.311 0.000 2.202 87 K HA 0.278 4.597 4.320 -0.001 0.000 0.264 87 K C -2.459 174.222 176.600 0.135 0.000 1.010 87 K CA -1.485 54.913 56.287 0.185 0.000 0.940 87 K CB 0.136 32.685 32.500 0.082 0.000 0.983 87 K HN 0.130 nan 8.250 nan 0.000 0.475 88 P HA -0.012 nan 4.420 nan 0.000 0.270 88 P C -0.137 177.177 177.300 0.025 0.000 1.223 88 P CA -0.295 62.798 63.100 -0.011 0.000 0.785 88 P CB 0.496 32.157 31.700 -0.066 0.000 0.923 89 D N 0.497 120.941 120.400 0.073 0.000 2.120 89 D HA -0.112 4.527 4.640 -0.001 0.000 0.191 89 D C 0.899 177.067 176.300 -0.221 0.000 0.994 89 D CA 1.587 55.568 54.000 -0.033 0.000 0.838 89 D CB 0.074 40.876 40.800 0.004 0.000 0.976 89 D HN 0.333 nan 8.370 nan 0.000 0.447 90 R N -0.493 119.699 120.500 -0.512 0.000 2.524 90 R HA 0.336 4.676 4.340 -0.001 0.000 0.236 90 R C 0.396 176.295 176.300 -0.668 0.000 1.240 90 R CA -0.469 55.179 56.100 -0.753 0.000 1.111 90 R CB 0.614 30.114 30.300 -1.333 0.000 1.436 90 R HN -0.003 nan 8.270 nan 0.000 0.573 91 D N -1.432 118.570 120.400 -0.663 0.000 2.335 91 D HA 0.018 4.658 4.640 -0.001 0.000 0.284 91 D C -0.885 175.165 176.300 -0.416 0.000 1.096 91 D CA 0.340 54.111 54.000 -0.382 0.000 0.844 91 D CB 0.874 41.550 40.800 -0.206 0.000 1.454 91 D HN 0.351 nan 8.370 nan 0.000 0.526 92 D N -0.363 119.652 120.400 -0.643 0.000 2.492 92 D HA 0.126 4.766 4.640 -0.001 0.000 0.248 92 D C -0.417 175.253 176.300 -1.050 0.000 1.101 92 D CA -0.503 53.150 54.000 -0.579 0.000 0.840 92 D CB 0.850 41.501 40.800 -0.249 0.000 1.209 92 D HN -0.063 nan 8.370 nan 0.000 0.524 93 W N 3.430 123.877 121.300 -1.423 0.000 3.239 93 W HA 0.201 4.861 4.660 -0.001 0.000 0.368 93 W C 1.331 177.446 176.519 -0.672 0.000 1.154 93 W CA -0.315 56.450 57.345 -0.966 0.000 1.860 93 W CB 0.213 29.150 29.460 -0.872 0.000 1.094 93 W HN 0.569 nan 8.180 nan 0.000 0.643 94 E N -0.547 119.411 120.200 -0.403 0.000 3.679 94 E HA -0.323 4.027 4.350 -0.001 0.000 0.309 94 E C 0.724 177.426 176.600 0.170 0.000 1.318 94 E CA 2.007 58.401 56.400 -0.010 0.000 1.822 94 E CB -1.571 28.121 29.700 -0.012 0.000 1.689 94 E HN 0.185 nan 8.360 nan 0.000 0.355 95 S N -0.426 115.367 115.700 0.156 0.000 2.715 95 S HA 0.642 5.111 4.470 -0.001 0.000 0.307 95 S C 1.071 175.876 174.600 0.342 0.000 1.119 95 S CA -0.270 58.057 58.200 0.212 0.000 0.937 95 S CB 1.791 65.070 63.200 0.132 0.000 1.150 95 S HN 0.611 nan 8.310 nan 0.000 0.521 96 G N 0.151 109.123 108.800 0.286 0.000 2.422 96 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.218 96 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.218 96 G C 1.172 176.270 174.900 0.330 0.000 1.146 96 G CA 0.976 46.207 45.100 0.218 0.000 0.769 96 G HN 0.654 nan 8.290 nan 0.000 0.547 97 L N 1.177 122.516 121.223 0.193 0.000 2.093 97 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 97 L C 2.168 179.146 176.870 0.181 0.000 1.085 97 L CA 2.146 57.071 54.840 0.142 0.000 0.755 97 L CB -0.888 41.214 42.059 0.071 0.000 0.904 97 L HN 0.248 nan 8.230 nan 0.000 0.435 98 N N -0.221 118.597 118.700 0.197 0.000 2.106 98 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 98 N C 1.861 177.524 175.510 0.255 0.000 1.029 98 N CA 1.589 54.753 53.050 0.191 0.000 0.848 98 N CB -0.248 38.333 38.487 0.156 0.000 1.007 98 N HN 0.463 nan 8.380 nan 0.000 0.423 99 A N 0.702 123.724 122.820 0.336 0.000 1.883 99 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 99 A C 2.212 180.005 177.584 0.348 0.000 1.186 99 A CA 1.602 53.812 52.037 0.287 0.000 0.624 99 A CB -0.596 18.709 19.000 0.508 0.000 0.822 99 A HN 0.297 nan 8.150 nan 0.000 0.444 100 M N -0.438 119.424 119.600 0.436 0.000 2.065 100 M HA -0.172 4.308 4.480 -0.001 0.000 0.259 100 M C 2.022 178.481 176.300 0.265 0.000 1.069 100 M CA 1.843 57.371 55.300 0.379 0.000 1.110 100 M CB -1.656 31.096 32.600 0.254 0.000 1.328 100 M HN 0.553 nan 8.290 nan 0.000 0.405 101 E N 0.237 120.557 120.200 0.201 0.000 2.070 101 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 101 E C 2.057 178.753 176.600 0.160 0.000 1.004 101 E CA 1.459 57.952 56.400 0.154 0.000 0.805 101 E CB -0.241 29.534 29.700 0.125 0.000 0.744 101 E HN 0.529 nan 8.360 nan 0.000 0.451 102 A N 1.692 124.619 122.820 0.178 0.000 1.865 102 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 102 A C 2.459 180.119 177.584 0.125 0.000 1.191 102 A CA 2.057 54.193 52.037 0.165 0.000 0.623 102 A CB -0.864 18.259 19.000 0.204 0.000 0.826 102 A HN 0.316 nan 8.150 nan 0.000 0.444 103 A N -0.668 122.249 122.820 0.162 0.000 1.908 103 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 103 A C 2.129 179.850 177.584 0.229 0.000 1.181 103 A CA 1.851 54.035 52.037 0.245 0.000 0.627 103 A CB -0.644 18.686 19.000 0.550 0.000 0.818 103 A HN 0.820 nan 8.150 nan 0.000 0.445 104 L N -0.662 120.686 121.223 0.208 0.000 2.083 104 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 104 L C 2.337 179.284 176.870 0.129 0.000 1.083 104 L CA 2.693 57.631 54.840 0.164 0.000 0.752 104 L CB -0.818 41.322 42.059 0.136 0.000 0.899 104 L HN 0.440 nan 8.230 nan 0.000 0.433 105 Q N -0.743 119.128 119.800 0.119 0.000 2.049 105 Q HA -0.156 4.183 4.340 -0.001 0.000 0.198 105 Q C 2.124 178.182 176.000 0.097 0.000 0.971 105 Q CA 1.967 57.830 55.803 0.099 0.000 0.833 105 Q CB -0.678 28.118 28.738 0.097 0.000 0.896 105 Q HN 0.506 nan 8.270 nan 0.000 0.434 106 L N 0.759 122.037 121.223 0.091 0.000 2.013 106 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 106 L C 1.897 178.823 176.870 0.092 0.000 1.073 106 L CA 2.013 56.894 54.840 0.069 0.000 0.753 106 L CB -0.642 41.391 42.059 -0.042 0.000 0.890 106 L HN 0.198 nan 8.230 nan 0.000 0.432 107 E N 0.142 120.416 120.200 0.124 0.000 2.031 107 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 107 E C 2.224 178.898 176.600 0.122 0.000 0.994 107 E CA 1.430 57.920 56.400 0.151 0.000 0.800 107 E CB -0.306 29.504 29.700 0.183 0.000 0.752 107 E HN 0.555 nan 8.360 nan 0.000 0.447 108 K N 0.615 121.079 120.400 0.106 0.000 2.160 108 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 108 K C 1.939 178.587 176.600 0.080 0.000 1.047 108 K CA 1.335 57.673 56.287 0.085 0.000 0.930 108 K CB -0.109 32.435 32.500 0.075 0.000 0.720 108 K HN 0.003 nan 8.250 nan 0.000 0.450 109 N N -0.021 118.731 118.700 0.086 0.000 2.092 109 N HA -0.106 4.634 4.740 -0.001 0.000 0.189 109 N C 1.635 177.197 175.510 0.087 0.000 1.040 109 N CA 0.889 53.986 53.050 0.080 0.000 0.845 109 N CB -0.172 38.365 38.487 0.085 0.000 1.017 109 N HN -0.134 nan 8.380 nan 0.000 0.426 110 V N 1.334 121.314 119.914 0.110 0.000 2.453 110 V HA -0.231 3.888 4.120 -0.001 0.000 0.252 110 V C 2.007 178.172 176.094 0.119 0.000 1.068 110 V CA 1.658 64.035 62.300 0.128 0.000 1.070 110 V CB -0.751 31.172 31.823 0.167 0.000 0.664 110 V HN 0.420 nan 8.190 nan 0.000 0.461 111 N N 0.166 118.932 118.700 0.110 0.000 2.142 111 N HA -0.199 4.540 4.740 -0.001 0.000 0.186 111 N C 1.844 177.397 175.510 0.072 0.000 1.023 111 N CA 1.605 54.711 53.050 0.094 0.000 0.852 111 N CB -0.238 38.299 38.487 0.084 0.000 0.998 111 N HN 0.450 nan 8.380 nan 0.000 0.424 112 Q N 0.260 120.100 119.800 0.065 0.000 2.061 112 Q HA -0.090 4.250 4.340 -0.001 0.000 0.204 112 Q C 2.100 178.131 176.000 0.052 0.000 0.984 112 Q CA 2.010 57.845 55.803 0.053 0.000 0.846 112 Q CB -1.033 27.734 28.738 0.048 0.000 0.902 112 Q HN 0.356 nan 8.270 nan 0.000 0.421 113 S N -1.037 114.697 115.700 0.056 0.000 2.370 113 S HA -0.105 4.364 4.470 -0.001 0.000 0.226 113 S C 1.829 176.458 174.600 0.049 0.000 1.033 113 S CA 1.295 59.525 58.200 0.050 0.000 1.011 113 S CB -0.306 62.928 63.200 0.056 0.000 0.852 113 S HN 0.490 nan 8.310 nan 0.000 0.457 114 L N 0.754 122.012 121.223 0.058 0.000 2.056 114 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 114 L C 2.453 179.366 176.870 0.071 0.000 1.078 114 L CA 1.038 55.908 54.840 0.051 0.000 0.749 114 L CB -0.495 41.603 42.059 0.065 0.000 0.901 114 L HN 0.339 nan 8.230 nan 0.000 0.433 115 L N -0.542 120.721 121.223 0.066 0.000 2.131 115 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 115 L C 2.476 179.406 176.870 0.100 0.000 1.092 115 L CA 1.242 56.128 54.840 0.077 0.000 0.759 115 L CB -0.409 41.679 42.059 0.048 0.000 0.903 115 L HN 0.303 nan 8.230 nan 0.000 0.435 116 E N -0.127 120.115 120.200 0.069 0.000 2.072 116 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 116 E C 2.078 178.710 176.600 0.053 0.000 0.985 116 E CA 0.912 57.344 56.400 0.053 0.000 0.801 116 E CB -0.105 29.616 29.700 0.035 0.000 0.750 116 E HN 0.227 nan 8.360 nan 0.000 0.452 117 L N 0.626 121.882 121.223 0.055 0.000 2.079 117 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 117 L C 2.189 179.097 176.870 0.063 0.000 1.081 117 L CA 2.044 56.910 54.840 0.044 0.000 0.752 117 L CB -0.534 41.544 42.059 0.032 0.000 0.896 117 L HN 0.160 nan 8.230 nan 0.000 0.433 118 H N -0.500 118.578 119.070 0.013 0.000 2.357 118 H HA -0.161 4.395 4.556 -0.001 0.000 0.301 118 H C 2.355 177.695 175.328 0.019 0.000 1.082 118 H CA 2.179 58.240 56.048 0.021 0.000 1.342 118 H CB 0.064 29.840 29.762 0.023 0.000 1.389 118 H HN 0.351 nan 8.280 nan 0.000 0.511 119 K N -0.295 120.140 120.400 0.058 0.000 2.097 119 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 119 K C 2.085 178.656 176.600 -0.049 0.000 1.049 119 K CA 1.203 57.492 56.287 0.003 0.000 0.933 119 K CB -0.189 32.339 32.500 0.045 0.000 0.717 119 K HN 0.278 nan 8.250 nan 0.000 0.442 120 L N 0.876 122.079 121.223 -0.034 0.000 2.017 120 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 120 L C 2.132 178.963 176.870 -0.065 0.000 1.073 120 L CA 2.201 57.017 54.840 -0.040 0.000 0.745 120 L CB -0.869 41.173 42.059 -0.028 0.000 0.894 120 L HN 0.189 nan 8.230 nan 0.000 0.432 121 A N -1.953 120.814 122.820 -0.089 0.000 2.070 121 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 121 A C 2.204 179.714 177.584 -0.124 0.000 1.159 121 A CA 1.997 53.978 52.037 -0.092 0.000 0.656 121 A CB -0.991 17.957 19.000 -0.087 0.000 0.800 121 A HN 0.542 nan 8.150 nan 0.000 0.453 122 T N -0.036 114.409 114.554 -0.182 0.000 2.978 122 T HA -0.052 4.298 4.350 -0.001 0.000 0.262 122 T C 1.170 175.829 174.700 -0.069 0.000 1.063 122 T CA 1.277 63.290 62.100 -0.145 0.000 1.140 122 T CB -0.255 68.514 68.868 -0.164 0.000 0.886 122 T HN 0.447 nan 8.240 nan 0.000 0.470 123 D N 0.973 121.338 120.400 -0.058 0.000 2.317 123 D HA 0.020 4.659 4.640 -0.001 0.000 0.211 123 D C 1.733 178.014 176.300 -0.032 0.000 0.966 123 D CA 0.703 54.682 54.000 -0.035 0.000 0.876 123 D CB 0.071 40.853 40.800 -0.029 0.000 0.927 123 D HN 0.153 nan 8.370 nan 0.000 0.519 124 K N 0.414 120.791 120.400 -0.038 0.000 2.372 124 K HA 0.106 4.426 4.320 -0.001 0.000 0.200 124 K C -0.269 176.322 176.600 -0.014 0.000 1.022 124 K CA -0.304 55.965 56.287 -0.030 0.000 1.125 124 K CB 0.076 32.551 32.500 -0.041 0.000 0.855 124 K HN -0.027 nan 8.250 nan 0.000 0.524 125 N N 2.387 121.077 118.700 -0.016 0.000 2.705 125 N HA -0.204 4.536 4.740 -0.001 0.000 0.255 125 N C -0.880 174.642 175.510 0.020 0.000 1.008 125 N CA 0.779 53.828 53.050 -0.001 0.000 0.742 125 N CB -0.754 37.736 38.487 0.005 0.000 0.906 125 N HN 0.167 nan 8.380 nan 0.000 0.541 126 D N -0.353 120.060 120.400 0.023 0.000 2.485 126 D HA 0.190 4.829 4.640 -0.001 0.000 0.256 126 D C -1.290 175.055 176.300 0.076 0.000 1.141 126 D CA -2.376 51.668 54.000 0.073 0.000 0.942 126 D CB 0.890 41.752 40.800 0.103 0.000 1.003 126 D HN 0.130 nan 8.370 nan 0.000 0.507 127 P HA -0.228 nan 4.420 nan 0.000 0.215 127 P C 1.337 178.704 177.300 0.112 0.000 1.153 127 P CA 1.204 64.352 63.100 0.080 0.000 0.853 127 P CB 0.296 32.042 31.700 0.078 0.000 0.788 128 H N -0.030 119.083 119.070 0.072 0.000 2.319 128 H HA -0.139 4.417 4.556 -0.001 0.000 0.299 128 H C 1.980 177.390 175.328 0.137 0.000 1.092 128 H CA 1.696 57.798 56.048 0.090 0.000 1.302 128 H CB -0.828 28.963 29.762 0.048 0.000 1.373 128 H HN -0.061 nan 8.280 nan 0.000 0.497 129 L N -0.186 121.097 121.223 0.100 0.000 2.027 129 L HA -0.126 4.214 4.340 -0.001 0.000 0.206 129 L C 2.472 179.413 176.870 0.118 0.000 1.074 129 L CA 1.565 56.465 54.840 0.100 0.000 0.745 129 L CB -1.076 41.081 42.059 0.165 0.000 0.898 129 L HN 0.502 nan 8.230 nan 0.000 0.433 130 C N -0.233 119.115 119.300 0.081 0.000 2.398 130 C HA -0.222 4.237 4.460 -0.001 0.000 0.276 130 C C 2.528 177.651 174.990 0.222 0.000 1.222 130 C CA 1.273 60.371 59.018 0.134 0.000 1.746 130 C CB -1.156 26.605 27.740 0.035 0.000 2.039 130 C HN 0.710 nan 8.230 nan 0.000 0.470 131 D N -0.552 119.920 120.400 0.121 0.000 2.084 131 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 131 D C 1.894 178.245 176.300 0.085 0.000 0.990 131 D CA 1.081 55.129 54.000 0.080 0.000 0.826 131 D CB -0.358 40.464 40.800 0.036 0.000 0.971 131 D HN 0.424 nan 8.370 nan 0.000 0.453 132 F N 0.643 120.545 119.950 -0.080 0.000 2.184 132 F HA -0.179 4.348 4.527 -0.001 0.000 0.301 132 F C 1.813 177.716 175.800 0.172 0.000 1.076 132 F CA 1.422 59.436 58.000 0.023 0.000 1.295 132 F CB -0.116 38.827 39.000 -0.096 0.000 1.026 132 F HN 0.087 nan 8.300 nan 0.000 0.494 133 I N -0.387 120.286 120.570 0.171 0.000 2.339 133 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 133 I C 2.230 178.389 176.117 0.069 0.000 1.096 133 I CA 1.009 62.386 61.300 0.128 0.000 1.408 133 I CB -0.622 37.471 38.000 0.156 0.000 1.092 133 I HN 0.052 nan 8.210 nan 0.000 0.423 134 E N 0.746 120.972 120.200 0.043 0.000 2.070 134 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 134 E C 2.174 178.734 176.600 -0.066 0.000 1.004 134 E CA 2.290 58.671 56.400 -0.032 0.000 0.805 134 E CB -0.254 29.435 29.700 -0.018 0.000 0.744 134 E HN 0.616 nan 8.360 nan 0.000 0.451 135 T N -1.867 112.624 114.554 -0.104 0.000 2.937 135 T HA -0.052 4.298 4.350 -0.001 0.000 0.260 135 T C 1.702 176.185 174.700 -0.361 0.000 1.051 135 T CA 0.737 62.701 62.100 -0.227 0.000 1.141 135 T CB -0.071 68.630 68.868 -0.278 0.000 0.879 135 T HN 0.172 nan 8.240 nan 0.000 0.459 136 H N -0.925 117.987 119.070 -0.264 0.000 2.595 136 H HA 0.278 4.834 4.556 -0.001 0.000 0.265 136 H C 0.673 175.701 175.328 -0.501 0.000 0.953 136 H CA 0.632 56.438 56.048 -0.403 0.000 1.197 136 H CB 0.505 29.865 29.762 -0.670 0.000 1.438 136 H HN 0.461 nan 8.280 nan 0.000 0.531 137 Y N -1.038 119.146 120.300 -0.192 0.000 2.731 137 Y HA 0.112 4.661 4.550 -0.001 0.000 0.269 137 Y C 2.279 178.121 175.900 -0.097 0.000 1.156 137 Y CA -0.278 57.715 58.100 -0.177 0.000 1.191 137 Y CB 0.103 38.478 38.460 -0.142 0.000 1.382 137 Y HN -0.110 nan 8.280 nan 0.000 0.477 138 L N 1.211 122.478 121.223 0.074 0.000 1.932 138 L HA -0.303 4.036 4.340 -0.001 0.000 0.217 138 L C 1.863 178.728 176.870 -0.009 0.000 1.077 138 L CA 2.523 57.370 54.840 0.012 0.000 0.765 138 L CB -0.821 41.209 42.059 -0.047 0.000 0.888 138 L HN 0.464 nan 8.230 nan 0.000 0.433 139 N N -0.911 117.767 118.700 -0.037 0.000 2.430 139 N HA -0.216 4.524 4.740 -0.001 0.000 0.186 139 N C 1.994 177.487 175.510 -0.029 0.000 1.032 139 N CA 1.022 54.049 53.050 -0.038 0.000 0.893 139 N CB -0.473 37.980 38.487 -0.057 0.000 0.957 139 N HN 0.403 nan 8.380 nan 0.000 0.442 140 C N 1.011 120.290 119.300 -0.035 0.000 2.500 140 C HA 0.037 4.496 4.460 -0.001 0.000 0.279 140 C C 2.826 177.835 174.990 0.032 0.000 1.288 140 C CA 0.625 59.632 59.018 -0.019 0.000 1.710 140 C CB -0.692 27.006 27.740 -0.070 0.000 2.052 140 C HN 0.392 nan 8.230 nan 0.000 0.488 141 Q N 0.684 120.514 119.800 0.051 0.000 2.124 141 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 141 Q C 2.362 178.399 176.000 0.061 0.000 0.977 141 Q CA 1.699 57.552 55.803 0.084 0.000 0.850 141 Q CB -0.695 28.103 28.738 0.100 0.000 0.901 141 Q HN 0.683 nan 8.270 nan 0.000 0.429 142 V N -0.210 119.724 119.914 0.035 0.000 2.407 142 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 142 V C 2.455 178.562 176.094 0.021 0.000 1.055 142 V CA 1.504 63.818 62.300 0.023 0.000 1.049 142 V CB -0.751 31.075 31.823 0.005 0.000 0.662 142 V HN 0.331 nan 8.190 nan 0.000 0.455 143 C N 0.136 119.446 119.300 0.018 0.000 2.450 143 C HA 0.077 4.536 4.460 -0.001 0.000 0.279 143 C C 3.072 178.080 174.990 0.030 0.000 1.335 143 C CA 0.571 59.598 59.018 0.014 0.000 1.749 143 C CB -1.151 26.594 27.740 0.007 0.000 1.963 143 C HN 0.628 nan 8.230 nan 0.000 0.501 144 A N 0.566 123.418 122.820 0.053 0.000 1.898 144 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 144 A C 1.974 179.611 177.584 0.088 0.000 1.181 144 A CA 1.454 53.540 52.037 0.082 0.000 0.620 144 A CB -0.527 18.538 19.000 0.108 0.000 0.819 144 A HN 0.567 nan 8.150 nan 0.000 0.442 145 I N -0.550 120.066 120.570 0.077 0.000 2.142 145 I HA -0.247 3.922 4.170 -0.001 0.000 0.240 145 I C 2.524 178.662 176.117 0.034 0.000 1.078 145 I CA 1.847 63.190 61.300 0.071 0.000 1.343 145 I CB -0.236 37.801 38.000 0.063 0.000 1.046 145 I HN 0.259 nan 8.210 nan 0.000 0.405 146 K N 0.991 121.398 120.400 0.012 0.000 2.103 146 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 146 K C 2.053 178.613 176.600 -0.067 0.000 1.048 146 K CA 1.845 58.120 56.287 -0.019 0.000 0.930 146 K CB -0.732 31.757 32.500 -0.018 0.000 0.716 146 K HN 0.339 nan 8.250 nan 0.000 0.444 147 C N 0.029 119.287 119.300 -0.069 0.000 2.496 147 C HA -0.004 4.456 4.460 -0.001 0.000 0.281 147 C C 2.551 177.351 174.990 -0.317 0.000 1.250 147 C CA 0.737 59.639 59.018 -0.192 0.000 1.717 147 C CB -1.092 26.624 27.740 -0.040 0.000 2.082 147 C HN 0.518 nan 8.230 nan 0.000 0.472 148 L N 0.994 122.197 121.223 -0.033 0.000 2.021 148 L HA -0.188 4.152 4.340 -0.001 0.000 0.215 148 L C 2.777 179.653 176.870 0.010 0.000 1.074 148 L CA 2.005 56.903 54.840 0.096 0.000 0.760 148 L CB -1.310 40.859 42.059 0.183 0.000 0.889 148 L HN 0.585 nan 8.230 nan 0.000 0.433 149 G N -0.541 108.251 108.800 -0.014 0.000 2.476 149 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.218 149 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.218 149 G C 1.146 176.015 174.900 -0.051 0.000 1.164 149 G CA 1.154 46.246 45.100 -0.013 0.000 0.768 149 G HN 0.322 nan 8.290 nan 0.000 0.560 150 D N -0.005 120.315 120.400 -0.135 0.000 2.123 150 D HA -0.092 4.547 4.640 -0.001 0.000 0.196 150 D C 2.266 178.520 176.300 -0.076 0.000 0.992 150 D CA 0.944 54.862 54.000 -0.137 0.000 0.833 150 D CB -0.354 40.317 40.800 -0.215 0.000 0.954 150 D HN 0.352 nan 8.370 nan 0.000 0.455 151 H N 0.052 119.145 119.070 0.037 0.000 2.321 151 H HA -0.032 4.523 4.556 -0.001 0.000 0.300 151 H C 2.485 177.729 175.328 -0.141 0.000 1.087 151 H CA 0.669 56.729 56.048 0.021 0.000 1.319 151 H CB -0.703 29.076 29.762 0.029 0.000 1.379 151 H HN 0.035 nan 8.280 nan 0.000 0.501 152 V N 0.850 120.791 119.914 0.045 0.000 2.282 152 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 152 V C 2.502 178.582 176.094 -0.023 0.000 1.057 152 V CA 2.345 64.649 62.300 0.006 0.000 1.032 152 V CB -1.002 30.845 31.823 0.041 0.000 0.645 152 V HN 0.454 nan 8.190 nan 0.000 0.447 153 T N 0.315 114.865 114.554 -0.008 0.000 2.684 153 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 153 T C 1.862 176.558 174.700 -0.008 0.000 1.036 153 T CA 1.782 63.879 62.100 -0.004 0.000 1.148 153 T CB -0.419 68.449 68.868 0.000 0.000 0.863 153 T HN 0.448 nan 8.240 nan 0.000 0.436 154 N N 1.115 119.817 118.700 0.005 0.000 2.166 154 N HA 0.035 4.775 4.740 -0.001 0.000 0.186 154 N C 1.937 177.412 175.510 -0.058 0.000 1.019 154 N CA 0.791 53.858 53.050 0.029 0.000 0.856 154 N CB -0.451 38.145 38.487 0.182 0.000 0.993 154 N HN 0.341 nan 8.380 nan 0.000 0.426 155 L N 0.884 121.977 121.223 -0.216 0.000 2.046 155 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 155 L C 2.569 179.392 176.870 -0.079 0.000 1.077 155 L CA 1.078 55.774 54.840 -0.239 0.000 0.747 155 L CB -0.227 41.633 42.059 -0.332 0.000 0.896 155 L HN 0.105 nan 8.230 nan 0.000 0.432 156 R N 0.261 120.732 120.500 -0.048 0.000 2.070 156 R HA -0.167 4.173 4.340 -0.001 0.000 0.233 156 R C 2.124 178.423 176.300 -0.002 0.000 1.137 156 R CA 1.421 57.513 56.100 -0.012 0.000 0.945 156 R CB -0.221 30.078 30.300 -0.002 0.000 0.845 156 R HN 0.258 nan 8.270 nan 0.000 0.430 157 K N -0.040 120.360 120.400 0.000 0.000 2.574 157 K HA -0.037 4.282 4.320 -0.001 0.000 0.193 157 K C 1.528 178.140 176.600 0.019 0.000 1.035 157 K CA 0.773 57.067 56.287 0.011 0.000 0.982 157 K CB 0.137 32.645 32.500 0.014 0.000 0.795 157 K HN 0.211 nan 8.250 nan 0.000 0.491 158 M N -1.351 118.261 119.600 0.020 0.000 2.382 158 M HA 0.098 4.577 4.480 -0.001 0.000 0.247 158 M C 0.878 177.201 176.300 0.039 0.000 1.104 158 M CA 0.378 55.701 55.300 0.039 0.000 1.030 158 M CB 1.213 33.852 32.600 0.065 0.000 1.424 158 M HN 0.372 nan 8.290 nan 0.000 0.486 159 G N 0.274 109.091 108.800 0.027 0.000 2.229 159 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.189 159 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.189 159 G C 0.218 175.137 174.900 0.030 0.000 1.000 159 G CA -0.173 44.944 45.100 0.029 0.000 0.663 159 G HN 0.601 nan 8.290 nan 0.000 0.493 160 A N 1.040 123.876 122.820 0.028 0.000 2.406 160 A HA 0.677 4.997 4.320 -0.001 0.000 0.243 160 A C -0.079 177.521 177.584 0.026 0.000 1.082 160 A CA -0.076 51.980 52.037 0.030 0.000 0.786 160 A CB 0.612 19.622 19.000 0.018 0.000 1.029 160 A HN 0.144 nan 8.150 nan 0.000 0.495 161 P HA -0.059 nan 4.420 nan 0.000 0.230 161 P C 0.880 178.206 177.300 0.042 0.000 1.168 161 P CA 0.872 63.999 63.100 0.045 0.000 0.793 161 P CB 0.159 31.890 31.700 0.051 0.000 0.851 162 E N 0.635 120.856 120.200 0.034 0.000 2.130 162 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 162 E C 0.870 177.491 176.600 0.034 0.000 0.998 162 E CA 0.854 57.272 56.400 0.030 0.000 0.806 162 E CB -1.149 28.566 29.700 0.024 0.000 0.738 162 E HN 0.092 nan 8.360 nan 0.000 0.459 163 S N 0.445 116.168 115.700 0.039 0.000 2.448 163 S HA 0.353 4.823 4.470 -0.001 0.000 0.279 163 S C 0.949 175.586 174.600 0.062 0.000 1.195 163 S CA 0.012 58.239 58.200 0.045 0.000 1.051 163 S CB 1.052 64.281 63.200 0.048 0.000 0.948 163 S HN 0.327 nan 8.310 nan 0.000 0.493 164 G N 4.276 113.110 108.800 0.057 0.000 2.494 164 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.216 164 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.216 164 G C 1.151 176.116 174.900 0.110 0.000 1.140 164 G CA 0.294 45.439 45.100 0.074 0.000 0.801 164 G HN 0.662 nan 8.290 nan 0.000 0.536 165 L N 1.234 122.509 121.223 0.086 0.000 2.093 165 L HA 0.259 4.599 4.340 -0.001 0.000 0.208 165 L C 2.999 179.986 176.870 0.195 0.000 1.085 165 L CA 1.856 56.762 54.840 0.109 0.000 0.755 165 L CB -0.482 41.611 42.059 0.056 0.000 0.904 165 L HN 0.196 nan 8.230 nan 0.000 0.435 166 A N -0.520 122.392 122.820 0.153 0.000 1.865 166 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 166 A C 2.158 179.888 177.584 0.243 0.000 1.191 166 A CA 1.971 54.109 52.037 0.168 0.000 0.623 166 A CB -0.686 18.377 19.000 0.106 0.000 0.826 166 A HN 0.590 nan 8.150 nan 0.000 0.444 167 E N -1.652 118.682 120.200 0.224 0.000 2.077 167 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 167 E C 1.904 178.736 176.600 0.386 0.000 0.989 167 E CA 1.470 58.044 56.400 0.290 0.000 0.800 167 E CB -0.392 29.391 29.700 0.137 0.000 0.746 167 E HN 0.792 nan 8.360 nan 0.000 0.452 168 Y N 1.870 122.288 120.300 0.198 0.000 2.053 168 Y HA -0.261 4.288 4.550 -0.001 0.000 0.277 168 Y C 2.143 178.167 175.900 0.206 0.000 1.159 168 Y CA 1.690 59.897 58.100 0.178 0.000 1.125 168 Y CB -0.348 38.181 38.460 0.115 0.000 0.969 168 Y HN -0.074 nan 8.280 nan 0.000 0.492 169 L N -1.146 120.317 121.223 0.401 0.000 2.131 169 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 169 L C 2.295 179.326 176.870 0.268 0.000 1.092 169 L CA 1.384 56.432 54.840 0.346 0.000 0.759 169 L CB -0.668 41.598 42.059 0.344 0.000 0.903 169 L HN 0.309 nan 8.230 nan 0.000 0.435 170 F N 1.170 121.196 119.950 0.126 0.000 2.206 170 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 170 F C 2.174 177.920 175.800 -0.090 0.000 1.090 170 F CA 1.769 59.794 58.000 0.042 0.000 1.323 170 F CB -0.123 38.931 39.000 0.089 0.000 1.028 170 F HN 0.110 nan 8.300 nan 0.000 0.492 171 D N -0.282 120.188 120.400 0.116 0.000 2.178 171 D HA -0.166 4.474 4.640 -0.001 0.000 0.201 171 D C 2.015 178.136 176.300 -0.299 0.000 0.980 171 D CA 1.207 55.154 54.000 -0.089 0.000 0.842 171 D CB 0.110 41.020 40.800 0.182 0.000 0.948 171 D HN 0.059 nan 8.370 nan 0.000 0.472 172 K N -0.302 119.921 120.400 -0.296 0.000 1.991 172 K HA -0.031 4.289 4.320 -0.001 0.000 0.208 172 K C 2.308 178.667 176.600 -0.403 0.000 1.038 172 K CA 1.002 57.064 56.287 -0.375 0.000 0.943 172 K CB -1.047 31.196 32.500 -0.428 0.000 0.736 172 K HN 0.411 nan 8.250 nan 0.000 0.440 173 H N 0.491 119.419 119.070 -0.237 0.000 2.353 173 H HA -0.034 4.522 4.556 -0.001 0.000 0.300 173 H C 1.888 177.013 175.328 -0.338 0.000 1.090 173 H CA 1.742 57.654 56.048 -0.227 0.000 1.327 173 H CB 0.085 29.762 29.762 -0.141 0.000 1.383 173 H HN 0.222 nan 8.280 nan 0.000 0.508 174 T N 0.773 115.047 114.554 -0.466 0.000 2.953 174 T HA 0.106 4.456 4.350 -0.001 0.000 0.247 174 T C 2.180 176.460 174.700 -0.700 0.000 1.029 174 T CA 0.225 61.930 62.100 -0.659 0.000 1.144 174 T CB 0.098 68.285 68.868 -1.135 0.000 0.870 174 T HN 0.126 nan 8.240 nan 0.000 0.446 175 L N 0.697 121.404 121.223 -0.860 0.000 2.592 175 L HA 0.346 4.686 4.340 -0.001 0.000 0.227 175 L C 1.346 177.951 176.870 -0.442 0.000 1.127 175 L CA -0.338 54.074 54.840 -0.713 0.000 0.884 175 L CB -0.181 41.322 42.059 -0.928 0.000 1.065 175 L HN 0.190 nan 8.230 nan 0.000 0.457 176 G N 0.000 108.568 108.800 -0.386 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 176 G CA 0.000 44.930 45.100 -0.283 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925