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_D 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 0.000 174.716 174.700 0.026 0.000 1.109 5 T CA 0.000 62.119 62.100 0.031 0.000 1.349 5 T CB 0.000 68.884 68.868 0.026 0.000 0.612 6 S N 2.535 118.254 115.700 0.032 0.000 2.626 6 S HA -0.039 4.429 4.470 -0.004 0.000 0.303 6 S C 1.845 176.452 174.600 0.011 0.000 1.256 6 S CA 0.224 58.436 58.200 0.019 0.000 1.069 6 S CB 0.483 63.696 63.200 0.021 0.000 0.807 6 S HN 0.762 nan 8.310 nan 0.000 0.500 7 Q N 3.886 123.687 119.800 0.002 0.000 2.297 7 Q HA -0.123 4.215 4.340 -0.004 0.000 0.208 7 Q C 1.513 177.507 176.000 -0.010 0.000 0.981 7 Q CA 1.915 57.717 55.803 -0.003 0.000 0.876 7 Q CB -0.612 28.123 28.738 -0.005 0.000 0.921 7 Q HN 0.769 nan 8.270 nan 0.000 0.446 8 V N -1.778 118.126 119.914 -0.018 0.000 3.541 8 V HA 0.158 4.276 4.120 -0.004 0.000 0.267 8 V C 1.161 177.232 176.094 -0.039 0.000 1.213 8 V CA 0.021 62.300 62.300 -0.036 0.000 1.149 8 V CB -0.741 31.050 31.823 -0.053 0.000 0.822 8 V HN 0.186 nan 8.190 nan 0.000 0.462 9 R N 1.648 122.143 120.500 -0.009 0.000 2.623 9 R HA 0.349 4.687 4.340 -0.004 0.000 0.271 9 R C -0.148 176.163 176.300 0.019 0.000 1.043 9 R CA 0.410 56.523 56.100 0.020 0.000 1.083 9 R CB 0.198 30.538 30.300 0.067 0.000 0.974 9 R HN 0.728 nan 8.270 nan 0.000 0.436 10 Q N 3.333 123.154 119.800 0.036 0.000 2.507 10 Q HA 0.041 4.379 4.340 -0.004 0.000 0.242 10 Q C -1.244 174.792 176.000 0.059 0.000 0.911 10 Q CA -0.434 55.387 55.803 0.029 0.000 1.019 10 Q CB 0.882 29.615 28.738 -0.009 0.000 1.523 10 Q HN 0.834 nan 8.270 nan 0.000 0.459 11 N N 2.277 121.017 118.700 0.067 0.000 2.721 11 N HA -0.262 4.476 4.740 -0.004 0.000 0.249 11 N C -2.149 173.454 175.510 0.154 0.000 1.072 11 N CA 1.172 54.268 53.050 0.077 0.000 0.710 11 N CB -0.840 37.681 38.487 0.056 0.000 0.993 11 N HN 0.559 nan 8.380 nan 0.000 0.547 12 Y N 0.890 121.185 120.300 -0.008 0.000 2.575 12 Y HA 0.378 4.926 4.550 -0.003 0.000 0.326 12 Y C -0.070 175.827 175.900 -0.005 0.000 0.979 12 Y CA -1.640 56.457 58.100 -0.006 0.000 1.286 12 Y CB 0.261 38.715 38.460 -0.009 0.000 1.093 12 Y HN 0.141 nan 8.280 nan 0.000 0.501 13 D N 3.563 123.835 120.400 -0.213 0.000 2.399 13 D HA -0.042 4.596 4.640 -0.004 0.000 0.241 13 D C 1.023 177.113 176.300 -0.351 0.000 1.133 13 D CA 0.208 54.077 54.000 -0.219 0.000 0.890 13 D CB 1.293 42.007 40.800 -0.143 0.000 1.201 13 D HN 0.835 nan 8.370 nan 0.000 0.432 14 Q N 2.011 121.685 119.800 -0.210 0.000 2.291 14 Q HA -0.158 4.180 4.340 -0.004 0.000 0.206 14 Q C 0.591 176.485 176.000 -0.175 0.000 0.976 14 Q CA 1.055 56.747 55.803 -0.184 0.000 0.875 14 Q CB 0.183 28.860 28.738 -0.102 0.000 0.927 14 Q HN 0.435 nan 8.270 nan 0.000 0.450 15 D N 0.913 121.217 120.400 -0.160 0.000 2.123 15 D HA -0.043 4.595 4.640 -0.004 0.000 0.200 15 D C 1.943 178.157 176.300 -0.144 0.000 0.976 15 D CA 1.254 55.181 54.000 -0.122 0.000 0.831 15 D CB 0.128 40.873 40.800 -0.091 0.000 0.974 15 D HN 0.242 nan 8.370 nan 0.000 0.469 16 S N 0.863 116.435 115.700 -0.213 0.000 2.353 16 S HA -0.183 4.285 4.470 -0.004 0.000 0.222 16 S C 1.822 176.278 174.600 -0.239 0.000 1.035 16 S CA 0.930 59.001 58.200 -0.215 0.000 1.025 16 S CB -0.237 62.793 63.200 -0.283 0.000 0.902 16 S HN 0.323 nan 8.310 nan 0.000 0.440 17 E N 1.042 120.960 120.200 -0.470 0.000 2.086 17 E HA -0.248 4.100 4.350 -0.004 0.000 0.200 17 E C 2.129 178.705 176.600 -0.040 0.000 1.012 17 E CA 1.357 57.599 56.400 -0.263 0.000 0.812 17 E CB -0.244 29.296 29.700 -0.267 0.000 0.743 17 E HN 0.497 nan 8.360 nan 0.000 0.453 18 A N 0.673 123.454 122.820 -0.065 0.000 1.968 18 A HA 0.019 4.336 4.320 -0.004 0.000 0.217 18 A C 2.274 179.855 177.584 -0.005 0.000 1.169 18 A CA 1.491 53.516 52.037 -0.020 0.000 0.638 18 A CB -0.426 18.545 19.000 -0.048 0.000 0.812 18 A HN 0.395 nan 8.150 nan 0.000 0.446 19 A N 0.283 123.088 122.820 -0.024 0.000 1.873 19 A HA -0.034 4.283 4.320 -0.004 0.000 0.215 19 A C 1.999 179.594 177.584 0.018 0.000 1.186 19 A CA 1.490 53.523 52.037 -0.008 0.000 0.616 19 A CB -0.482 18.505 19.000 -0.021 0.000 0.823 19 A HN 0.372 nan 8.150 nan 0.000 0.442 20 I N 0.942 121.532 120.570 0.034 0.000 2.163 20 I HA -0.261 3.907 4.170 -0.004 0.000 0.243 20 I C 2.118 178.278 176.117 0.071 0.000 1.085 20 I CA 1.450 62.786 61.300 0.060 0.000 1.347 20 I CB -1.623 36.444 38.000 0.111 0.000 1.044 20 I HN 0.387 nan 8.210 nan 0.000 0.408 21 N N 0.602 119.353 118.700 0.086 0.000 2.104 21 N HA -0.216 4.522 4.740 -0.004 0.000 0.190 21 N C 2.018 177.578 175.510 0.084 0.000 1.024 21 N CA 1.200 54.312 53.050 0.103 0.000 0.853 21 N CB -0.256 38.316 38.487 0.142 0.000 1.008 21 N HN 0.376 nan 8.380 nan 0.000 0.424 22 R N 0.949 121.486 120.500 0.061 0.000 2.073 22 R HA -0.164 4.174 4.340 -0.004 0.000 0.234 22 R C 2.216 178.550 176.300 0.056 0.000 1.134 22 R CA 1.526 57.654 56.100 0.047 0.000 0.952 22 R CB -0.130 30.185 30.300 0.025 0.000 0.850 22 R HN 0.102 nan 8.270 nan 0.000 0.433 23 Q N 0.846 120.678 119.800 0.054 0.000 2.135 23 Q HA -0.124 4.214 4.340 -0.004 0.000 0.204 23 Q C 1.817 177.875 176.000 0.097 0.000 0.981 23 Q CA 1.725 57.565 55.803 0.062 0.000 0.856 23 Q CB -0.249 28.506 28.738 0.028 0.000 0.902 23 Q HN 0.470 nan 8.270 nan 0.000 0.425 24 I N 0.546 121.176 120.570 0.099 0.000 2.264 24 I HA -0.287 3.881 4.170 -0.004 0.000 0.248 24 I C 2.391 178.584 176.117 0.128 0.000 1.111 24 I CA 1.255 62.628 61.300 0.123 0.000 1.382 24 I CB -0.451 37.613 38.000 0.108 0.000 1.060 24 I HN 0.409 nan 8.210 nan 0.000 0.418 25 N N 1.069 119.836 118.700 0.112 0.000 2.135 25 N HA -0.166 4.572 4.740 -0.004 0.000 0.186 25 N C 2.038 177.643 175.510 0.158 0.000 1.027 25 N CA 1.040 54.160 53.050 0.117 0.000 0.849 25 N CB 0.012 38.549 38.487 0.084 0.000 1.002 25 N HN 0.170 nan 8.380 nan 0.000 0.425 26 L N 2.431 123.738 121.223 0.140 0.000 2.043 26 L HA -0.154 4.183 4.340 -0.004 0.000 0.212 26 L C 2.154 179.174 176.870 0.249 0.000 1.075 26 L CA 1.731 56.681 54.840 0.182 0.000 0.752 26 L CB -0.561 41.577 42.059 0.131 0.000 0.891 26 L HN 0.137 nan 8.230 nan 0.000 0.432 27 E N -0.355 119.974 120.200 0.215 0.000 2.028 27 E HA -0.197 4.150 4.350 -0.004 0.000 0.191 27 E C 2.331 179.049 176.600 0.197 0.000 0.988 27 E CA 1.538 58.074 56.400 0.227 0.000 0.799 27 E CB -0.505 29.351 29.700 0.259 0.000 0.755 27 E HN 0.529 nan 8.360 nan 0.000 0.447 28 L N 0.425 121.757 121.223 0.182 0.000 2.127 28 L HA -0.220 4.118 4.340 -0.004 0.000 0.211 28 L C 2.594 179.572 176.870 0.179 0.000 1.089 28 L CA 1.108 56.035 54.840 0.146 0.000 0.757 28 L CB -0.495 41.634 42.059 0.117 0.000 0.899 28 L HN 0.146 nan 8.230 nan 0.000 0.434 29 Y N 0.763 121.127 120.300 0.106 0.000 2.114 29 Y HA -0.275 4.272 4.550 -0.004 0.000 0.284 29 Y C 2.492 178.458 175.900 0.109 0.000 1.143 29 Y CA 1.277 59.453 58.100 0.126 0.000 1.135 29 Y CB -0.512 38.004 38.460 0.093 0.000 0.980 29 Y HN 0.084 nan 8.280 nan 0.000 0.499 30 A N -0.792 121.984 122.820 -0.073 0.000 1.908 30 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 30 A C 2.539 180.026 177.584 -0.162 0.000 1.181 30 A CA 2.089 53.974 52.037 -0.253 0.000 0.627 30 A CB -1.512 17.450 19.000 -0.064 0.000 0.818 30 A HN 0.536 nan 8.150 nan 0.000 0.445 31 S N -2.021 113.701 115.700 0.037 0.000 2.374 31 S HA -0.211 4.257 4.470 -0.004 0.000 0.227 31 S C 1.938 176.612 174.600 0.124 0.000 1.037 31 S CA 1.735 59.999 58.200 0.105 0.000 1.024 31 S CB -0.506 62.749 63.200 0.092 0.000 0.861 31 S HN 0.624 nan 8.310 nan 0.000 0.456 32 Y N 1.960 122.212 120.300 -0.080 0.000 2.242 32 Y HA 0.000 4.548 4.550 -0.004 0.000 0.291 32 Y C 2.315 178.140 175.900 -0.125 0.000 1.137 32 Y CA 0.619 58.678 58.100 -0.069 0.000 1.181 32 Y CB -0.867 37.566 38.460 -0.046 0.000 0.989 32 Y HN 0.117 nan 8.280 nan 0.000 0.527 33 V N -0.855 118.926 119.914 -0.222 0.000 2.261 33 V HA -0.357 3.761 4.120 -0.004 0.000 0.246 33 V C 2.086 177.992 176.094 -0.313 0.000 1.047 33 V CA 2.159 64.248 62.300 -0.352 0.000 1.015 33 V CB -1.135 30.334 31.823 -0.591 0.000 0.642 33 V HN 0.380 nan 8.190 nan 0.000 0.446 34 Y N -0.743 119.419 120.300 -0.230 0.000 2.256 34 Y HA -0.247 4.301 4.550 -0.003 0.000 0.288 34 Y C 2.342 178.172 175.900 -0.117 0.000 1.155 34 Y CA 1.207 59.167 58.100 -0.234 0.000 1.203 34 Y CB -0.085 38.303 38.460 -0.119 0.000 0.980 34 Y HN 0.242 nan 8.280 nan 0.000 0.530 35 L N -0.932 120.374 121.223 0.138 0.000 2.109 35 L HA -0.155 4.183 4.340 -0.004 0.000 0.207 35 L C 2.501 179.510 176.870 0.232 0.000 1.086 35 L CA 1.702 56.663 54.840 0.202 0.000 0.760 35 L CB -0.764 41.453 42.059 0.265 0.000 0.910 35 L HN 0.048 nan 8.230 nan 0.000 0.437 36 S N -0.944 114.826 115.700 0.117 0.000 2.368 36 S HA -0.186 4.282 4.470 -0.004 0.000 0.224 36 S C 2.009 176.717 174.600 0.179 0.000 1.029 36 S CA 1.609 59.921 58.200 0.186 0.000 0.988 36 S CB -0.212 63.120 63.200 0.219 0.000 0.838 36 S HN 0.521 nan 8.310 nan 0.000 0.462 37 M N 0.568 120.019 119.600 -0.247 0.000 2.175 37 M HA -0.059 4.419 4.480 -0.004 0.000 0.264 37 M C 2.534 178.957 176.300 0.206 0.000 1.063 37 M CA 1.322 56.322 55.300 -0.499 0.000 1.119 37 M CB -0.566 31.358 32.600 -1.127 0.000 1.377 37 M HN 0.421 nan 8.290 nan 0.000 0.415 38 S N 0.111 115.951 115.700 0.234 0.000 2.378 38 S HA -0.206 4.262 4.470 -0.004 0.000 0.221 38 S C 1.714 176.397 174.600 0.139 0.000 1.037 38 S CA 1.640 59.989 58.200 0.250 0.000 1.069 38 S CB -0.446 62.771 63.200 0.028 0.000 1.006 38 S HN 0.479 nan 8.310 nan 0.000 0.423 39 Y N 0.194 120.637 120.300 0.237 0.000 2.574 39 Y HA -0.024 4.523 4.550 -0.004 0.000 0.294 39 Y C 2.119 178.130 175.900 0.184 0.000 1.142 39 Y CA 1.018 59.233 58.100 0.193 0.000 1.314 39 Y CB -0.583 37.965 38.460 0.147 0.000 0.991 39 Y HN 0.526 nan 8.280 nan 0.000 0.555 40 Y N -0.434 119.980 120.300 0.190 0.000 2.181 40 Y HA -0.256 4.292 4.550 -0.004 0.000 0.288 40 Y C 1.403 177.259 175.900 -0.072 0.000 1.146 40 Y CA 1.280 59.400 58.100 0.033 0.000 1.164 40 Y CB -0.914 37.523 38.460 -0.039 0.000 0.982 40 Y HN 0.084 nan 8.280 nan 0.000 0.515 41 F N -0.030 119.889 119.950 -0.052 0.000 2.802 41 F HA 0.030 4.555 4.527 -0.003 0.000 0.300 41 F C 1.755 177.510 175.800 -0.076 0.000 1.168 41 F CA 1.040 58.961 58.000 -0.132 0.000 1.433 41 F CB -0.211 38.852 39.000 0.104 0.000 1.115 41 F HN 0.112 nan 8.300 nan 0.000 0.582 42 D N -0.002 120.457 120.400 0.099 0.000 2.354 42 D HA 0.005 4.643 4.640 -0.004 0.000 0.209 42 D C 0.786 177.123 176.300 0.060 0.000 1.015 42 D CA 0.132 54.184 54.000 0.087 0.000 0.867 42 D CB 0.232 41.098 40.800 0.109 0.000 0.933 42 D HN 0.040 nan 8.370 nan 0.000 0.520 43 R N 0.945 121.439 120.500 -0.009 0.000 2.679 43 R HA 0.049 4.387 4.340 -0.004 0.000 0.268 43 R C 1.347 177.632 176.300 -0.025 0.000 1.044 43 R CA 0.486 56.571 56.100 -0.024 0.000 1.105 43 R CB 0.506 30.747 30.300 -0.099 0.000 0.989 43 R HN 0.276 nan 8.270 nan 0.000 0.447 44 D N 2.016 122.416 120.400 0.001 0.000 2.264 44 D HA -0.183 4.454 4.640 -0.004 0.000 0.208 44 D C 0.372 176.668 176.300 -0.006 0.000 0.966 44 D CA 1.100 55.104 54.000 0.007 0.000 0.864 44 D CB -0.025 40.785 40.800 0.016 0.000 0.933 44 D HN 0.624 nan 8.370 nan 0.000 0.499 45 D N 0.625 121.010 120.400 -0.025 0.000 2.340 45 D HA -0.021 4.617 4.640 -0.004 0.000 0.220 45 D C 1.734 178.001 176.300 -0.055 0.000 1.039 45 D CA -0.028 53.956 54.000 -0.026 0.000 0.866 45 D CB 0.559 41.350 40.800 -0.015 0.000 0.913 45 D HN 0.263 nan 8.370 nan 0.000 0.523 46 V N 0.449 120.303 119.914 -0.100 0.000 2.948 46 V HA 0.277 4.395 4.120 -0.004 0.000 0.234 46 V C 1.130 177.215 176.094 -0.014 0.000 1.205 46 V CA 0.312 62.526 62.300 -0.144 0.000 1.234 46 V CB -0.480 31.069 31.823 -0.456 0.000 1.020 46 V HN 0.309 nan 8.190 nan 0.000 0.491 47 A N 1.261 124.083 122.820 0.004 0.000 2.154 47 A HA -0.210 4.108 4.320 -0.004 0.000 0.274 47 A C -0.067 177.584 177.584 0.111 0.000 1.373 47 A CA 0.965 53.040 52.037 0.062 0.000 0.751 47 A CB -1.758 17.277 19.000 0.059 0.000 1.149 47 A HN 0.503 nan 8.150 nan 0.000 0.337 48 L N 1.517 122.833 121.223 0.156 0.000 2.470 48 L HA 0.235 4.573 4.340 -0.004 0.000 0.253 48 L C 1.196 178.155 176.870 0.148 0.000 1.163 48 L CA -0.910 54.031 54.840 0.168 0.000 0.932 48 L CB 1.035 43.200 42.059 0.178 0.000 1.213 48 L HN 0.353 nan 8.230 nan 0.000 0.485 49 K N 0.549 120.992 120.400 0.070 0.000 2.160 49 K HA -0.116 4.202 4.320 -0.004 0.000 0.206 49 K C 1.257 177.840 176.600 -0.028 0.000 1.047 49 K CA 1.300 57.600 56.287 0.022 0.000 0.930 49 K CB 0.092 32.588 32.500 -0.006 0.000 0.720 49 K HN 0.524 nan 8.250 nan 0.000 0.450 50 N N -0.138 118.518 118.700 -0.074 0.000 2.333 50 N HA -0.030 4.708 4.740 -0.004 0.000 0.178 50 N C 1.844 177.196 175.510 -0.263 0.000 1.018 50 N CA 0.581 53.519 53.050 -0.187 0.000 0.882 50 N CB -0.255 38.060 38.487 -0.286 0.000 0.984 50 N HN 0.103 nan 8.380 nan 0.000 0.434 51 F N 1.942 121.694 119.950 -0.330 0.000 2.102 51 F HA -0.090 4.435 4.527 -0.003 0.000 0.298 51 F C 2.437 178.057 175.800 -0.301 0.000 1.105 51 F CA 1.145 58.808 58.000 -0.562 0.000 1.239 51 F CB -0.420 37.945 39.000 -1.059 0.000 0.991 51 F HN 0.004 nan 8.300 nan 0.000 0.474 52 A N -0.207 122.674 122.820 0.101 0.000 1.851 52 A HA -0.277 4.041 4.320 -0.004 0.000 0.216 52 A C 2.172 179.767 177.584 0.018 0.000 1.195 52 A CA 2.098 54.230 52.037 0.158 0.000 0.622 52 A CB -0.867 18.185 19.000 0.086 0.000 0.831 52 A HN 0.322 nan 8.150 nan 0.000 0.444 53 K N -1.817 118.555 120.400 -0.047 0.000 2.063 53 K HA -0.221 4.097 4.320 -0.004 0.000 0.208 53 K C 1.906 178.453 176.600 -0.089 0.000 1.048 53 K CA 1.894 58.138 56.287 -0.073 0.000 0.928 53 K CB -0.444 32.002 32.500 -0.091 0.000 0.713 53 K HN 0.556 nan 8.250 nan 0.000 0.442 54 Y N 0.253 120.370 120.300 -0.304 0.000 2.049 54 Y HA -0.252 4.295 4.550 -0.004 0.000 0.277 54 Y C 1.672 177.392 175.900 -0.300 0.000 1.143 54 Y CA 2.050 59.903 58.100 -0.411 0.000 1.115 54 Y CB -0.623 37.379 38.460 -0.763 0.000 0.975 54 Y HN 0.055 nan 8.280 nan 0.000 0.487 55 F N -0.783 119.078 119.950 -0.148 0.000 2.216 55 F HA -0.234 4.291 4.527 -0.003 0.000 0.300 55 F C 2.247 177.891 175.800 -0.260 0.000 1.085 55 F CA 0.755 58.608 58.000 -0.245 0.000 1.326 55 F CB -0.440 38.585 39.000 0.042 0.000 1.027 55 F HN 0.213 nan 8.300 nan 0.000 0.497 56 L N -0.010 121.209 121.223 -0.008 0.000 2.083 56 L HA -0.254 4.084 4.340 -0.004 0.000 0.209 56 L C 2.336 179.127 176.870 -0.132 0.000 1.083 56 L CA 1.935 56.716 54.840 -0.098 0.000 0.752 56 L CB -0.945 41.067 42.059 -0.079 0.000 0.899 56 L HN 0.129 nan 8.230 nan 0.000 0.433 57 H N -1.295 117.657 119.070 -0.198 0.000 2.389 57 H HA -0.106 4.448 4.556 -0.003 0.000 0.299 57 H C 2.089 177.255 175.328 -0.270 0.000 1.081 57 H CA 1.736 57.677 56.048 -0.178 0.000 1.345 57 H CB 0.149 29.757 29.762 -0.256 0.000 1.393 57 H HN 0.358 nan 8.280 nan 0.000 0.520 58 Q N -0.206 119.273 119.800 -0.534 0.000 2.119 58 Q HA -0.116 4.222 4.340 -0.004 0.000 0.201 58 Q C 2.584 178.332 176.000 -0.421 0.000 0.972 58 Q CA 1.299 56.673 55.803 -0.714 0.000 0.847 58 Q CB -0.560 27.402 28.738 -1.294 0.000 0.903 58 Q HN 0.449 nan 8.270 nan 0.000 0.433 59 S N -0.088 115.473 115.700 -0.232 0.000 2.348 59 S HA -0.172 4.296 4.470 -0.004 0.000 0.221 59 S C 1.780 176.320 174.600 -0.100 0.000 1.033 59 S CA 0.957 59.126 58.200 -0.051 0.000 1.010 59 S CB -0.126 63.026 63.200 -0.081 0.000 0.891 59 S HN 0.418 nan 8.310 nan 0.000 0.442 60 H N 0.950 119.954 119.070 -0.111 0.000 2.387 60 H HA 0.043 4.597 4.556 -0.003 0.000 0.299 60 H C 2.293 177.484 175.328 -0.227 0.000 1.090 60 H CA 1.532 57.507 56.048 -0.123 0.000 1.332 60 H CB -0.480 29.224 29.762 -0.098 0.000 1.386 60 H HN 0.611 nan 8.280 nan 0.000 0.516 61 E N 0.516 120.550 120.200 -0.278 0.000 2.031 61 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 61 E C 2.076 178.367 176.600 -0.514 0.000 0.994 61 E CA 0.715 56.834 56.400 -0.468 0.000 0.800 61 E CB 0.308 29.634 29.700 -0.624 0.000 0.752 61 E HN 0.338 nan 8.360 nan 0.000 0.447 62 E N 0.296 120.303 120.200 -0.322 0.000 2.118 62 E HA -0.228 4.120 4.350 -0.004 0.000 0.195 62 E C 2.063 178.650 176.600 -0.022 0.000 0.992 62 E CA 0.826 57.136 56.400 -0.151 0.000 0.804 62 E CB -0.268 29.488 29.700 0.093 0.000 0.741 62 E HN 0.214 nan 8.360 nan 0.000 0.458 63 R N 0.305 120.803 120.500 -0.003 0.000 2.120 63 R HA -0.105 4.233 4.340 -0.004 0.000 0.234 63 R C 2.472 178.805 176.300 0.055 0.000 1.123 63 R CA 1.397 57.529 56.100 0.054 0.000 0.975 63 R CB -0.509 29.834 30.300 0.072 0.000 0.866 63 R HN 0.195 nan 8.270 nan 0.000 0.446 64 C N 0.238 119.533 119.300 -0.008 0.000 2.446 64 C HA -0.064 4.394 4.460 -0.004 0.000 0.277 64 C C 2.289 177.356 174.990 0.129 0.000 1.275 64 C CA 0.985 60.014 59.018 0.017 0.000 1.727 64 C CB -0.971 26.735 27.740 -0.056 0.000 2.010 64 C HN 0.603 nan 8.230 nan 0.000 0.486 65 H N -0.120 118.970 119.070 0.034 0.000 2.387 65 H HA -0.068 4.485 4.556 -0.004 0.000 0.299 65 H C 2.432 177.906 175.328 0.244 0.000 1.090 65 H CA 1.151 57.244 56.048 0.075 0.000 1.332 65 H CB 0.006 29.815 29.762 0.078 0.000 1.386 65 H HN 0.588 nan 8.280 nan 0.000 0.516 66 A N 1.387 124.393 122.820 0.310 0.000 1.858 66 A HA -0.214 4.104 4.320 -0.004 0.000 0.216 66 A C 2.110 179.821 177.584 0.212 0.000 1.190 66 A CA 1.735 53.920 52.037 0.247 0.000 0.617 66 A CB -0.458 18.645 19.000 0.171 0.000 0.827 66 A HN 0.423 nan 8.150 nan 0.000 0.443 67 E N -0.451 119.847 120.200 0.164 0.000 2.070 67 E HA -0.240 4.108 4.350 -0.004 0.000 0.197 67 E C 2.138 178.835 176.600 0.161 0.000 1.004 67 E CA 1.586 58.063 56.400 0.128 0.000 0.805 67 E CB -0.151 29.603 29.700 0.089 0.000 0.744 67 E HN 0.580 nan 8.360 nan 0.000 0.451 68 K N 0.292 120.822 120.400 0.216 0.000 2.044 68 K HA -0.202 4.116 4.320 -0.004 0.000 0.210 68 K C 2.084 178.898 176.600 0.357 0.000 1.049 68 K CA 0.973 57.433 56.287 0.289 0.000 0.927 68 K CB -0.135 32.559 32.500 0.322 0.000 0.713 68 K HN 0.012 nan 8.250 nan 0.000 0.443 69 L N 0.984 122.450 121.223 0.405 0.000 2.079 69 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 69 L C 2.109 179.055 176.870 0.126 0.000 1.081 69 L CA 1.668 56.682 54.840 0.291 0.000 0.752 69 L CB -0.371 41.849 42.059 0.269 0.000 0.896 69 L HN 0.307 nan 8.230 nan 0.000 0.433 70 M N -1.484 118.188 119.600 0.121 0.000 2.254 70 M HA -0.214 4.264 4.480 -0.004 0.000 0.265 70 M C 2.207 178.526 176.300 0.031 0.000 1.066 70 M CA 1.350 56.689 55.300 0.064 0.000 1.123 70 M CB -0.299 32.337 32.600 0.060 0.000 1.388 70 M HN 0.146 nan 8.290 nan 0.000 0.425 71 K N 0.847 121.278 120.400 0.051 0.000 2.148 71 K HA -0.164 4.154 4.320 -0.004 0.000 0.204 71 K C 1.898 178.473 176.600 -0.041 0.000 1.050 71 K CA 0.885 57.185 56.287 0.022 0.000 0.942 71 K CB -0.030 32.508 32.500 0.062 0.000 0.724 71 K HN 0.148 nan 8.250 nan 0.000 0.446 72 L N 1.610 122.777 121.223 -0.093 0.000 2.017 72 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 72 L C 2.394 179.125 176.870 -0.231 0.000 1.073 72 L CA 1.842 56.505 54.840 -0.295 0.000 0.745 72 L CB -0.782 40.905 42.059 -0.620 0.000 0.894 72 L HN 0.230 nan 8.230 nan 0.000 0.432 73 Q N -0.052 119.678 119.800 -0.116 0.000 2.077 73 Q HA -0.251 4.087 4.340 -0.004 0.000 0.206 73 Q C 2.042 177.993 176.000 -0.083 0.000 0.989 73 Q CA 2.308 58.083 55.803 -0.047 0.000 0.853 73 Q CB -0.366 28.392 28.738 0.033 0.000 0.907 73 Q HN 0.573 nan 8.270 nan 0.000 0.418 74 N N -0.480 118.177 118.700 -0.072 0.000 2.270 74 N HA -0.090 4.648 4.740 -0.004 0.000 0.181 74 N C 1.468 176.917 175.510 -0.102 0.000 1.016 74 N CA 1.011 54.020 53.050 -0.067 0.000 0.870 74 N CB -0.038 38.423 38.487 -0.043 0.000 0.979 74 N HN 0.453 nan 8.380 nan 0.000 0.431 75 Q N -0.093 119.625 119.800 -0.136 0.000 2.230 75 Q HA 0.065 4.402 4.340 -0.004 0.000 0.202 75 Q C 1.241 177.103 176.000 -0.229 0.000 0.963 75 Q CA 0.672 56.386 55.803 -0.149 0.000 0.866 75 Q CB 0.203 28.865 28.738 -0.126 0.000 0.931 75 Q HN 0.171 nan 8.270 nan 0.000 0.452 76 R N -0.836 119.447 120.500 -0.362 0.000 2.246 76 R HA 0.074 4.412 4.340 -0.004 0.000 0.199 76 R C 1.348 177.444 176.300 -0.341 0.000 0.984 76 R CA 0.881 56.645 56.100 -0.561 0.000 1.015 76 R CB 0.359 29.843 30.300 -1.358 0.000 0.930 76 R HN 0.449 nan 8.270 nan 0.000 0.475 77 G N -0.557 108.139 108.800 -0.173 0.000 2.201 77 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.212 77 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.212 77 G C 0.600 175.553 174.900 0.089 0.000 0.994 77 G CA -0.094 44.995 45.100 -0.019 0.000 0.644 77 G HN 0.618 nan 8.290 nan 0.000 0.508 78 G N -0.431 108.471 108.800 0.170 0.000 2.683 78 G HA2 0.502 4.460 3.960 -0.004 0.000 0.260 78 G HA3 0.502 4.460 3.960 -0.004 0.000 0.260 78 G C -0.097 174.890 174.900 0.145 0.000 1.238 78 G CA -0.304 44.974 45.100 0.297 0.000 0.934 78 G HN 0.360 nan 8.290 nan 0.000 0.534 79 R N -0.496 120.099 120.500 0.158 0.000 2.513 79 R HA 0.299 4.636 4.340 -0.004 0.000 0.301 79 R C -0.332 175.962 176.300 -0.011 0.000 0.968 79 R CA -0.724 55.402 56.100 0.043 0.000 0.872 79 R CB 1.776 32.117 30.300 0.069 0.000 1.177 79 R HN 0.452 nan 8.270 nan 0.000 0.444 80 I N 3.239 123.717 120.570 -0.153 0.000 2.618 80 I HA 0.094 4.262 4.170 -0.004 0.000 0.284 80 I C -0.200 175.668 176.117 -0.415 0.000 1.146 80 I CA 0.653 61.868 61.300 -0.141 0.000 1.425 80 I CB 0.226 38.161 38.000 -0.108 0.000 1.383 80 I HN 0.332 nan 8.210 nan 0.000 0.562 81 F N 6.486 126.453 119.950 0.029 0.000 2.716 81 F HA 0.406 4.931 4.527 -0.003 0.000 0.354 81 F C -0.162 175.653 175.800 0.024 0.000 1.168 81 F CA -0.498 57.515 58.000 0.022 0.000 1.045 81 F CB 1.035 40.045 39.000 0.016 0.000 1.311 81 F HN 0.173 nan 8.300 nan 0.000 0.477 82 L N 3.976 125.273 121.223 0.125 0.000 2.417 82 L HA 0.364 4.702 4.340 -0.004 0.000 0.268 82 L C -0.016 176.917 176.870 0.106 0.000 1.158 82 L CA -0.519 54.377 54.840 0.095 0.000 0.819 82 L CB 0.549 42.637 42.059 0.049 0.000 1.112 82 L HN 0.474 nan 8.230 nan 0.000 0.458 83 Q N 0.496 120.346 119.800 0.084 0.000 2.495 83 Q HA 0.369 4.706 4.340 -0.004 0.000 0.283 83 Q C -1.217 174.818 176.000 0.059 0.000 1.097 83 Q CA -0.965 54.879 55.803 0.069 0.000 0.836 83 Q CB 1.296 30.070 28.738 0.059 0.000 1.426 83 Q HN 0.420 nan 8.270 nan 0.000 0.459 84 D N 0.607 121.038 120.400 0.052 0.000 2.423 84 D HA 0.151 4.789 4.640 -0.004 0.000 0.238 84 D C -0.153 176.193 176.300 0.076 0.000 1.142 84 D CA 0.413 54.446 54.000 0.055 0.000 0.884 84 D CB 0.513 41.344 40.800 0.052 0.000 1.199 84 D HN 0.265 nan 8.370 nan 0.000 0.438 85 I N 2.341 122.965 120.570 0.090 0.000 2.307 85 I HA 0.043 4.210 4.170 -0.004 0.000 0.287 85 I C 0.674 176.941 176.117 0.249 0.000 1.054 85 I CA -0.807 60.587 61.300 0.155 0.000 1.218 85 I CB 0.545 38.584 38.000 0.066 0.000 1.398 85 I HN -0.058 nan 8.210 nan 0.000 0.475 86 K N 7.957 128.506 120.400 0.248 0.000 2.447 86 K HA 0.053 4.371 4.320 -0.004 0.000 0.281 86 K C 0.147 176.995 176.600 0.414 0.000 1.031 86 K CA -0.059 56.371 56.287 0.239 0.000 1.019 86 K CB 0.630 33.179 32.500 0.082 0.000 0.918 86 K HN 0.607 nan 8.250 nan 0.000 0.476 87 K N 4.318 124.897 120.400 0.299 0.000 2.397 87 K HA 0.099 4.417 4.320 -0.004 0.000 0.265 87 K C -2.236 174.428 176.600 0.106 0.000 0.982 87 K CA -0.977 55.394 56.287 0.140 0.000 0.931 87 K CB -0.260 32.260 32.500 0.034 0.000 0.943 87 K HN 0.237 nan 8.250 nan 0.000 0.501 88 P HA -0.016 nan 4.420 nan 0.000 0.271 88 P C -0.227 177.065 177.300 -0.013 0.000 1.244 88 P CA -0.191 62.894 63.100 -0.025 0.000 0.793 88 P CB 0.404 32.065 31.700 -0.065 0.000 0.984 89 D N -0.518 119.877 120.400 -0.008 0.000 2.117 89 D HA -0.066 4.572 4.640 -0.004 0.000 0.198 89 D C 0.472 176.610 176.300 -0.270 0.000 0.982 89 D CA 1.643 55.584 54.000 -0.099 0.000 0.828 89 D CB 0.219 40.979 40.800 -0.067 0.000 0.967 89 D HN 0.220 nan 8.370 nan 0.000 0.464 90 R N -0.955 119.225 120.500 -0.534 0.000 2.960 90 R HA 0.459 4.796 4.340 -0.004 0.000 0.249 90 R C 0.085 175.989 176.300 -0.659 0.000 1.192 90 R CA -0.546 55.153 56.100 -0.667 0.000 1.035 90 R CB 0.786 30.502 30.300 -0.974 0.000 1.234 90 R HN -0.207 nan 8.270 nan 0.000 0.493 91 D N -1.013 119.054 120.400 -0.555 0.000 2.479 91 D HA 0.038 4.676 4.640 -0.004 0.000 0.221 91 D C -0.721 175.324 176.300 -0.424 0.000 1.104 91 D CA 0.516 54.302 54.000 -0.356 0.000 0.849 91 D CB 0.835 41.523 40.800 -0.187 0.000 1.072 91 D HN 0.331 nan 8.370 nan 0.000 0.502 92 D N -0.463 119.552 120.400 -0.641 0.000 2.502 92 D HA 0.098 4.735 4.640 -0.004 0.000 0.249 92 D C -0.455 175.225 176.300 -1.034 0.000 1.092 92 D CA -0.572 53.028 54.000 -0.667 0.000 0.839 92 D CB 0.870 41.476 40.800 -0.324 0.000 1.264 92 D HN -0.084 nan 8.370 nan 0.000 0.511 93 W N 3.377 123.875 121.300 -1.338 0.000 3.223 93 W HA 0.199 4.857 4.660 -0.003 0.000 0.389 93 W C 1.356 177.556 176.519 -0.532 0.000 1.118 93 W CA -0.318 56.509 57.345 -0.862 0.000 1.902 93 W CB 0.147 29.120 29.460 -0.812 0.000 1.094 93 W HN 0.579 nan 8.180 nan 0.000 0.666 94 E N -0.421 119.599 120.200 -0.299 0.000 3.871 94 E HA -0.341 4.007 4.350 -0.004 0.000 0.251 94 E C 0.752 177.449 176.600 0.161 0.000 1.260 94 E CA 2.225 58.621 56.400 -0.007 0.000 2.039 94 E CB -1.527 28.165 29.700 -0.014 0.000 1.794 94 E HN 0.222 nan 8.360 nan 0.000 0.307 95 S N -0.662 115.138 115.700 0.166 0.000 2.715 95 S HA 0.646 5.114 4.470 -0.004 0.000 0.307 95 S C 1.028 175.822 174.600 0.323 0.000 1.119 95 S CA -0.406 57.921 58.200 0.211 0.000 0.937 95 S CB 1.806 65.079 63.200 0.121 0.000 1.150 95 S HN 0.538 nan 8.310 nan 0.000 0.521 96 G N 0.094 109.037 108.800 0.239 0.000 2.422 96 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.218 96 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.218 96 G C 1.154 176.189 174.900 0.226 0.000 1.146 96 G CA 0.912 46.065 45.100 0.088 0.000 0.769 96 G HN 0.635 nan 8.290 nan 0.000 0.547 97 L N 1.070 122.367 121.223 0.124 0.000 2.093 97 L HA 0.069 4.407 4.340 -0.004 0.000 0.208 97 L C 2.192 179.163 176.870 0.168 0.000 1.085 97 L CA 2.058 56.966 54.840 0.112 0.000 0.755 97 L CB -0.756 41.332 42.059 0.048 0.000 0.904 97 L HN 0.239 nan 8.230 nan 0.000 0.435 98 N N -0.257 118.554 118.700 0.185 0.000 2.106 98 N HA -0.134 4.604 4.740 -0.004 0.000 0.188 98 N C 1.861 177.525 175.510 0.257 0.000 1.029 98 N CA 1.614 54.776 53.050 0.186 0.000 0.848 98 N CB -0.263 38.317 38.487 0.155 0.000 1.007 98 N HN 0.455 nan 8.380 nan 0.000 0.423 99 A N 0.423 123.454 122.820 0.351 0.000 1.908 99 A HA -0.138 4.180 4.320 -0.004 0.000 0.218 99 A C 2.177 179.957 177.584 0.328 0.000 1.181 99 A CA 1.345 53.574 52.037 0.319 0.000 0.627 99 A CB -0.505 18.835 19.000 0.568 0.000 0.818 99 A HN 0.311 nan 8.150 nan 0.000 0.445 100 M N -0.784 119.090 119.600 0.457 0.000 2.229 100 M HA -0.101 4.377 4.480 -0.004 0.000 0.264 100 M C 1.900 178.373 176.300 0.288 0.000 1.063 100 M CA 1.355 56.921 55.300 0.443 0.000 1.114 100 M CB -1.104 31.704 32.600 0.346 0.000 1.387 100 M HN 0.545 nan 8.290 nan 0.000 0.420 101 E N 0.082 120.411 120.200 0.216 0.000 2.107 101 E HA -0.081 4.266 4.350 -0.004 0.000 0.191 101 E C 2.082 178.775 176.600 0.155 0.000 0.982 101 E CA 1.066 57.562 56.400 0.160 0.000 0.809 101 E CB 0.021 29.796 29.700 0.126 0.000 0.756 101 E HN 0.463 nan 8.360 nan 0.000 0.459 102 A N 1.482 124.402 122.820 0.167 0.000 1.858 102 A HA -0.131 4.187 4.320 -0.004 0.000 0.216 102 A C 2.416 180.060 177.584 0.100 0.000 1.190 102 A CA 1.714 53.840 52.037 0.148 0.000 0.617 102 A CB -0.828 18.303 19.000 0.219 0.000 0.827 102 A HN 0.303 nan 8.150 nan 0.000 0.443 103 A N -0.513 122.369 122.820 0.103 0.000 1.948 103 A HA -0.107 4.211 4.320 -0.004 0.000 0.220 103 A C 2.130 179.843 177.584 0.216 0.000 1.177 103 A CA 1.909 54.050 52.037 0.174 0.000 0.636 103 A CB -0.638 18.647 19.000 0.475 0.000 0.815 103 A HN 0.828 nan 8.150 nan 0.000 0.449 104 L N -0.563 120.783 121.223 0.205 0.000 2.046 104 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 104 L C 2.366 179.312 176.870 0.126 0.000 1.077 104 L CA 2.777 57.717 54.840 0.167 0.000 0.747 104 L CB -0.892 41.252 42.059 0.141 0.000 0.896 104 L HN 0.449 nan 8.230 nan 0.000 0.432 105 Q N -0.730 119.136 119.800 0.111 0.000 2.124 105 Q HA -0.186 4.152 4.340 -0.004 0.000 0.202 105 Q C 2.084 178.136 176.000 0.086 0.000 0.977 105 Q CA 2.040 57.897 55.803 0.091 0.000 0.850 105 Q CB -0.589 28.201 28.738 0.087 0.000 0.901 105 Q HN 0.516 nan 8.270 nan 0.000 0.429 106 L N 0.494 121.761 121.223 0.073 0.000 1.994 106 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 106 L C 1.936 178.857 176.870 0.084 0.000 1.071 106 L CA 1.955 56.824 54.840 0.048 0.000 0.745 106 L CB -0.687 41.322 42.059 -0.085 0.000 0.892 106 L HN 0.190 nan 8.230 nan 0.000 0.431 107 E N -0.106 120.167 120.200 0.122 0.000 2.118 107 E HA -0.268 4.079 4.350 -0.004 0.000 0.195 107 E C 2.254 178.928 176.600 0.123 0.000 0.992 107 E CA 1.149 57.643 56.400 0.156 0.000 0.804 107 E CB -0.151 29.666 29.700 0.196 0.000 0.741 107 E HN 0.496 nan 8.360 nan 0.000 0.458 108 K N 0.377 120.840 120.400 0.105 0.000 2.148 108 K HA -0.074 4.243 4.320 -0.004 0.000 0.204 108 K C 1.789 178.436 176.600 0.079 0.000 1.050 108 K CA 0.862 57.200 56.287 0.084 0.000 0.942 108 K CB 0.143 32.688 32.500 0.075 0.000 0.724 108 K HN -0.024 nan 8.250 nan 0.000 0.446 109 N N -0.149 118.602 118.700 0.085 0.000 2.207 109 N HA -0.093 4.644 4.740 -0.004 0.000 0.182 109 N C 1.631 177.195 175.510 0.089 0.000 1.020 109 N CA 0.849 53.947 53.050 0.080 0.000 0.858 109 N CB -0.156 38.382 38.487 0.085 0.000 0.991 109 N HN -0.078 nan 8.380 nan 0.000 0.427 110 V N 1.631 121.612 119.914 0.110 0.000 2.490 110 V HA -0.176 3.942 4.120 -0.004 0.000 0.250 110 V C 2.101 178.264 176.094 0.116 0.000 1.061 110 V CA 1.435 63.812 62.300 0.128 0.000 1.064 110 V CB -0.661 31.259 31.823 0.163 0.000 0.670 110 V HN 0.328 nan 8.190 nan 0.000 0.461 111 N N 0.352 119.115 118.700 0.105 0.000 2.142 111 N HA -0.202 4.536 4.740 -0.004 0.000 0.186 111 N C 1.863 177.413 175.510 0.067 0.000 1.023 111 N CA 1.583 54.686 53.050 0.088 0.000 0.852 111 N CB -0.232 38.302 38.487 0.078 0.000 0.998 111 N HN 0.427 nan 8.380 nan 0.000 0.424 112 Q N 0.223 120.060 119.800 0.062 0.000 2.096 112 Q HA -0.075 4.263 4.340 -0.004 0.000 0.204 112 Q C 2.092 178.121 176.000 0.049 0.000 0.982 112 Q CA 1.886 57.718 55.803 0.049 0.000 0.850 112 Q CB -0.980 27.786 28.738 0.046 0.000 0.901 112 Q HN 0.350 nan 8.270 nan 0.000 0.422 113 S N -0.843 114.890 115.700 0.056 0.000 2.348 113 S HA -0.105 4.363 4.470 -0.004 0.000 0.221 113 S C 1.840 176.469 174.600 0.049 0.000 1.033 113 S CA 1.364 59.594 58.200 0.050 0.000 1.010 113 S CB -0.425 62.810 63.200 0.059 0.000 0.891 113 S HN 0.516 nan 8.310 nan 0.000 0.442 114 L N 1.076 122.332 121.223 0.056 0.000 2.129 114 L HA -0.139 4.199 4.340 -0.004 0.000 0.212 114 L C 2.420 179.331 176.870 0.067 0.000 1.087 114 L CA 1.076 55.945 54.840 0.049 0.000 0.757 114 L CB -0.558 41.538 42.059 0.062 0.000 0.896 114 L HN 0.377 nan 8.230 nan 0.000 0.434 115 L N -0.701 120.557 121.223 0.059 0.000 2.056 115 L HA -0.184 4.154 4.340 -0.004 0.000 0.207 115 L C 2.498 179.418 176.870 0.083 0.000 1.078 115 L CA 1.240 56.117 54.840 0.061 0.000 0.749 115 L CB -0.425 41.655 42.059 0.035 0.000 0.901 115 L HN 0.293 nan 8.230 nan 0.000 0.433 116 E N -0.042 120.193 120.200 0.059 0.000 2.106 116 E HA -0.246 4.102 4.350 -0.004 0.000 0.192 116 E C 2.071 178.700 176.600 0.048 0.000 0.984 116 E CA 0.906 57.334 56.400 0.047 0.000 0.806 116 E CB -0.082 29.637 29.700 0.031 0.000 0.750 116 E HN 0.230 nan 8.360 nan 0.000 0.458 117 L N 0.901 122.155 121.223 0.050 0.000 2.093 117 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 117 L C 2.265 179.163 176.870 0.046 0.000 1.085 117 L CA 1.836 56.696 54.840 0.035 0.000 0.755 117 L CB -0.513 41.559 42.059 0.022 0.000 0.904 117 L HN 0.216 nan 8.230 nan 0.000 0.435 118 H N -0.211 118.859 119.070 0.000 0.000 2.395 118 H HA -0.156 4.398 4.556 -0.004 0.000 0.299 118 H C 2.163 177.495 175.328 0.007 0.000 1.070 118 H CA 1.772 57.823 56.048 0.005 0.000 1.356 118 H CB 0.332 30.097 29.762 0.005 0.000 1.401 118 H HN 0.372 nan 8.280 nan 0.000 0.524 119 K N 0.224 120.694 120.400 0.116 0.000 2.057 119 K HA -0.128 4.190 4.320 -0.004 0.000 0.207 119 K C 2.335 178.926 176.600 -0.014 0.000 1.049 119 K CA 1.065 57.390 56.287 0.063 0.000 0.931 119 K CB -0.086 32.454 32.500 0.067 0.000 0.714 119 K HN 0.157 nan 8.250 nan 0.000 0.440 120 L N 1.081 122.293 121.223 -0.018 0.000 2.012 120 L HA -0.128 4.209 4.340 -0.004 0.000 0.210 120 L C 2.134 178.967 176.870 -0.061 0.000 1.073 120 L CA 2.225 57.045 54.840 -0.034 0.000 0.748 120 L CB -0.947 41.095 42.059 -0.029 0.000 0.891 120 L HN 0.174 nan 8.230 nan 0.000 0.431 121 A N -1.669 121.095 122.820 -0.094 0.000 1.933 121 A HA -0.193 4.125 4.320 -0.004 0.000 0.218 121 A C 2.259 179.770 177.584 -0.123 0.000 1.175 121 A CA 2.279 54.251 52.037 -0.109 0.000 0.628 121 A CB -1.173 17.738 19.000 -0.149 0.000 0.814 121 A HN 0.550 nan 8.150 nan 0.000 0.444 122 T N -0.619 113.835 114.554 -0.167 0.000 2.770 122 T HA -0.112 4.235 4.350 -0.004 0.000 0.263 122 T C 1.658 176.328 174.700 -0.050 0.000 1.039 122 T CA 1.585 63.618 62.100 -0.112 0.000 1.142 122 T CB -0.408 68.406 68.868 -0.090 0.000 0.868 122 T HN 0.635 nan 8.240 nan 0.000 0.435 123 D N 0.536 120.913 120.400 -0.039 0.000 2.265 123 D HA -0.072 4.565 4.640 -0.004 0.000 0.208 123 D C 1.607 177.892 176.300 -0.025 0.000 0.977 123 D CA 0.840 54.826 54.000 -0.023 0.000 0.871 123 D CB 0.146 40.935 40.800 -0.018 0.000 0.925 123 D HN 0.089 nan 8.370 nan 0.000 0.485 124 K N 0.470 120.849 120.400 -0.034 0.000 2.437 124 K HA 0.098 4.416 4.320 -0.004 0.000 0.205 124 K C -0.155 176.435 176.600 -0.017 0.000 1.026 124 K CA -0.207 56.063 56.287 -0.029 0.000 1.153 124 K CB 0.110 32.586 32.500 -0.040 0.000 0.863 124 K HN 0.143 nan 8.250 nan 0.000 0.502 125 N N 3.006 121.696 118.700 -0.017 0.000 2.650 125 N HA -0.212 4.525 4.740 -0.004 0.000 0.272 125 N C -0.744 174.771 175.510 0.009 0.000 1.058 125 N CA 0.944 53.991 53.050 -0.005 0.000 0.765 125 N CB -0.609 37.879 38.487 0.002 0.000 0.902 125 N HN 0.303 nan 8.380 nan 0.000 0.551 126 D N 0.253 120.656 120.400 0.005 0.000 2.400 126 D HA 0.213 4.851 4.640 -0.004 0.000 0.272 126 D C -1.246 175.076 176.300 0.037 0.000 1.220 126 D CA -1.845 52.181 54.000 0.043 0.000 0.897 126 D CB 1.075 41.916 40.800 0.069 0.000 1.134 126 D HN 0.113 nan 8.370 nan 0.000 0.507 127 P HA -0.232 nan 4.420 nan 0.000 0.216 127 P C 1.329 178.674 177.300 0.075 0.000 1.153 127 P CA 1.260 64.389 63.100 0.048 0.000 0.858 127 P CB 0.332 32.067 31.700 0.057 0.000 0.789 128 H N -0.120 118.968 119.070 0.029 0.000 2.353 128 H HA -0.100 4.453 4.556 -0.004 0.000 0.300 128 H C 1.969 177.339 175.328 0.070 0.000 1.090 128 H CA 1.433 57.506 56.048 0.042 0.000 1.327 128 H CB -0.833 28.937 29.762 0.012 0.000 1.383 128 H HN -0.066 nan 8.280 nan 0.000 0.508 129 L N -0.323 120.912 121.223 0.021 0.000 2.093 129 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 129 L C 2.365 179.231 176.870 -0.007 0.000 1.085 129 L CA 1.327 56.162 54.840 -0.008 0.000 0.755 129 L CB -0.895 41.219 42.059 0.092 0.000 0.904 129 L HN 0.483 nan 8.230 nan 0.000 0.435 130 C N -0.593 118.678 119.300 -0.048 0.000 2.432 130 C HA -0.156 4.302 4.460 -0.004 0.000 0.277 130 C C 2.487 177.523 174.990 0.077 0.000 1.249 130 C CA 1.119 60.084 59.018 -0.090 0.000 1.725 130 C CB -0.902 26.741 27.740 -0.163 0.000 2.028 130 C HN 0.628 nan 8.230 nan 0.000 0.477 131 D N -0.589 119.825 120.400 0.024 0.000 2.144 131 D HA -0.149 4.489 4.640 -0.004 0.000 0.199 131 D C 1.813 178.064 176.300 -0.082 0.000 0.984 131 D CA 0.851 54.847 54.000 -0.007 0.000 0.834 131 D CB -0.245 40.545 40.800 -0.017 0.000 0.955 131 D HN 0.472 nan 8.370 nan 0.000 0.465 132 F N 0.464 120.258 119.950 -0.260 0.000 2.216 132 F HA -0.115 4.409 4.527 -0.004 0.000 0.300 132 F C 1.743 177.466 175.800 -0.128 0.000 1.085 132 F CA 0.963 58.783 58.000 -0.300 0.000 1.326 132 F CB 0.077 38.892 39.000 -0.310 0.000 1.027 132 F HN 0.001 nan 8.300 nan 0.000 0.497 133 I N 0.139 120.736 120.570 0.045 0.000 2.333 133 I HA -0.158 4.009 4.170 -0.004 0.000 0.246 133 I C 2.195 178.326 176.117 0.023 0.000 1.106 133 I CA 0.992 62.330 61.300 0.063 0.000 1.411 133 I CB -1.521 36.569 38.000 0.150 0.000 1.082 133 I HN 0.200 nan 8.210 nan 0.000 0.420 134 E N 0.881 121.087 120.200 0.010 0.000 2.065 134 E HA -0.233 4.115 4.350 -0.004 0.000 0.201 134 E C 2.087 178.633 176.600 -0.090 0.000 1.016 134 E CA 2.692 59.068 56.400 -0.039 0.000 0.818 134 E CB -0.058 29.632 29.700 -0.016 0.000 0.749 134 E HN 0.600 nan 8.360 nan 0.000 0.453 135 T N -1.178 113.262 114.554 -0.190 0.000 2.739 135 T HA -0.089 4.259 4.350 -0.004 0.000 0.249 135 T C 1.650 176.264 174.700 -0.144 0.000 1.050 135 T CA 1.177 63.159 62.100 -0.196 0.000 1.165 135 T CB -0.857 67.836 68.868 -0.292 0.000 0.872 135 T HN 0.321 nan 8.240 nan 0.000 0.411 136 H N -0.186 118.703 119.070 -0.301 0.000 2.545 136 H HA 0.085 4.639 4.556 -0.004 0.000 0.282 136 H C 1.064 175.979 175.328 -0.689 0.000 1.020 136 H CA 0.898 56.652 56.048 -0.490 0.000 1.243 136 H CB -0.027 29.310 29.762 -0.707 0.000 1.377 136 H HN 0.417 nan 8.280 nan 0.000 0.581 137 Y N -1.443 118.732 120.300 -0.207 0.000 3.012 137 Y HA 0.102 4.650 4.550 -0.003 0.000 0.236 137 Y C 2.026 177.863 175.900 -0.105 0.000 1.017 137 Y CA -0.375 57.615 58.100 -0.182 0.000 1.364 137 Y CB -0.099 38.284 38.460 -0.128 0.000 1.491 137 Y HN -0.088 nan 8.280 nan 0.000 0.435 138 L N 0.652 121.928 121.223 0.088 0.000 2.042 138 L HA -0.271 4.067 4.340 -0.004 0.000 0.210 138 L C 1.860 178.728 176.870 -0.003 0.000 1.076 138 L CA 2.198 57.052 54.840 0.023 0.000 0.749 138 L CB -0.407 41.633 42.059 -0.031 0.000 0.893 138 L HN 0.334 nan 8.230 nan 0.000 0.432 139 N N -0.883 117.803 118.700 -0.022 0.000 2.216 139 N HA -0.131 4.607 4.740 -0.004 0.000 0.183 139 N C 1.884 177.385 175.510 -0.015 0.000 1.017 139 N CA 1.093 54.130 53.050 -0.023 0.000 0.861 139 N CB -0.095 38.374 38.487 -0.030 0.000 0.986 139 N HN 0.225 nan 8.380 nan 0.000 0.428 140 C N 0.421 119.701 119.300 -0.032 0.000 2.429 140 C HA -0.015 4.443 4.460 -0.004 0.000 0.277 140 C C 2.584 177.592 174.990 0.031 0.000 1.262 140 C CA 0.410 59.418 59.018 -0.017 0.000 1.733 140 C CB -0.877 26.815 27.740 -0.080 0.000 2.010 140 C HN 0.521 nan 8.230 nan 0.000 0.483 141 Q N 0.183 120.008 119.800 0.041 0.000 2.050 141 Q HA -0.129 4.209 4.340 -0.004 0.000 0.202 141 Q C 2.441 178.475 176.000 0.057 0.000 0.980 141 Q CA 1.272 57.119 55.803 0.073 0.000 0.840 141 Q CB -0.947 27.842 28.738 0.084 0.000 0.898 141 Q HN 0.554 nan 8.270 nan 0.000 0.424 142 V N 0.252 120.186 119.914 0.033 0.000 2.469 142 V HA -0.287 3.831 4.120 -0.004 0.000 0.251 142 V C 2.393 178.501 176.094 0.023 0.000 1.064 142 V CA 1.402 63.716 62.300 0.024 0.000 1.066 142 V CB -0.434 31.394 31.823 0.008 0.000 0.667 142 V HN 0.385 nan 8.190 nan 0.000 0.461 143 C N -0.619 118.695 119.300 0.024 0.000 2.489 143 C HA 0.013 4.471 4.460 -0.004 0.000 0.279 143 C C 3.049 178.058 174.990 0.033 0.000 1.266 143 C CA 0.622 59.652 59.018 0.020 0.000 1.707 143 C CB -1.158 26.592 27.740 0.018 0.000 2.059 143 C HN 0.638 nan 8.230 nan 0.000 0.481 144 A N 1.191 124.046 122.820 0.059 0.000 1.903 144 A HA -0.181 4.137 4.320 -0.004 0.000 0.219 144 A C 1.963 179.598 177.584 0.085 0.000 1.191 144 A CA 2.041 54.131 52.037 0.089 0.000 0.638 144 A CB -0.661 18.414 19.000 0.126 0.000 0.823 144 A HN 0.513 nan 8.150 nan 0.000 0.451 145 I N -0.262 120.354 120.570 0.077 0.000 2.099 145 I HA -0.250 3.918 4.170 -0.004 0.000 0.239 145 I C 2.417 178.551 176.117 0.029 0.000 1.066 145 I CA 2.227 63.568 61.300 0.067 0.000 1.324 145 I CB -1.326 36.708 38.000 0.058 0.000 1.037 145 I HN 0.340 nan 8.210 nan 0.000 0.401 146 K N 0.994 121.399 120.400 0.009 0.000 2.160 146 K HA -0.175 4.143 4.320 -0.004 0.000 0.206 146 K C 2.217 178.773 176.600 -0.073 0.000 1.047 146 K CA 1.689 57.964 56.287 -0.020 0.000 0.930 146 K CB -0.560 31.931 32.500 -0.016 0.000 0.720 146 K HN 0.352 nan 8.250 nan 0.000 0.450 147 C N -0.229 119.012 119.300 -0.099 0.000 2.489 147 C HA 0.051 4.509 4.460 -0.004 0.000 0.279 147 C C 2.498 177.219 174.990 -0.449 0.000 1.266 147 C CA 0.502 59.349 59.018 -0.283 0.000 1.707 147 C CB -0.962 26.678 27.740 -0.166 0.000 2.059 147 C HN 0.495 nan 8.230 nan 0.000 0.481 148 L N 1.022 122.170 121.223 -0.124 0.000 2.013 148 L HA -0.117 4.221 4.340 -0.004 0.000 0.212 148 L C 2.796 179.671 176.870 0.008 0.000 1.073 148 L CA 1.888 56.752 54.840 0.041 0.000 0.753 148 L CB -1.212 40.952 42.059 0.174 0.000 0.890 148 L HN 0.541 nan 8.230 nan 0.000 0.432 149 G N -0.453 108.341 108.800 -0.010 0.000 2.469 149 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.219 149 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.219 149 G C 1.136 176.027 174.900 -0.015 0.000 1.150 149 G CA 1.143 46.245 45.100 0.003 0.000 0.763 149 G HN 0.321 nan 8.290 nan 0.000 0.561 150 D N -0.027 120.326 120.400 -0.078 0.000 2.097 150 D HA -0.049 4.589 4.640 -0.004 0.000 0.197 150 D C 2.284 178.615 176.300 0.052 0.000 0.984 150 D CA 0.804 54.778 54.000 -0.045 0.000 0.826 150 D CB -0.442 40.299 40.800 -0.098 0.000 0.973 150 D HN 0.290 nan 8.370 nan 0.000 0.460 151 H N 0.187 119.294 119.070 0.063 0.000 2.387 151 H HA -0.043 4.511 4.556 -0.004 0.000 0.299 151 H C 2.336 177.582 175.328 -0.137 0.000 1.099 151 H CA 0.519 56.591 56.048 0.041 0.000 1.315 151 H CB -0.617 29.171 29.762 0.044 0.000 1.380 151 H HN 0.039 nan 8.280 nan 0.000 0.513 152 V N 0.516 120.472 119.914 0.072 0.000 2.358 152 V HA -0.205 3.912 4.120 -0.004 0.000 0.246 152 V C 2.370 178.458 176.094 -0.009 0.000 1.047 152 V CA 2.064 64.377 62.300 0.022 0.000 1.035 152 V CB -0.688 31.170 31.823 0.059 0.000 0.658 152 V HN 0.461 nan 8.190 nan 0.000 0.452 153 T N 0.338 114.898 114.554 0.011 0.000 2.674 153 T HA -0.168 4.179 4.350 -0.004 0.000 0.265 153 T C 1.857 176.558 174.700 0.003 0.000 1.039 153 T CA 1.648 63.755 62.100 0.011 0.000 1.150 153 T CB -0.369 68.512 68.868 0.022 0.000 0.864 153 T HN 0.445 nan 8.240 nan 0.000 0.427 154 N N 1.341 120.050 118.700 0.015 0.000 2.084 154 N HA -0.002 4.736 4.740 -0.004 0.000 0.190 154 N C 2.016 177.485 175.510 -0.068 0.000 1.030 154 N CA 0.956 54.024 53.050 0.031 0.000 0.849 154 N CB -0.555 38.043 38.487 0.186 0.000 1.012 154 N HN 0.311 nan 8.380 nan 0.000 0.423 155 L N 1.234 122.303 121.223 -0.256 0.000 2.043 155 L HA -0.184 4.153 4.340 -0.004 0.000 0.212 155 L C 2.691 179.508 176.870 -0.088 0.000 1.075 155 L CA 1.192 55.872 54.840 -0.266 0.000 0.752 155 L CB -0.272 41.578 42.059 -0.347 0.000 0.891 155 L HN 0.172 nan 8.230 nan 0.000 0.432 156 R N 0.425 120.893 120.500 -0.054 0.000 2.096 156 R HA -0.179 4.159 4.340 -0.004 0.000 0.229 156 R C 2.217 178.516 176.300 -0.002 0.000 1.134 156 R CA 1.494 57.586 56.100 -0.014 0.000 0.917 156 R CB -0.615 29.684 30.300 -0.001 0.000 0.832 156 R HN 0.367 nan 8.270 nan 0.000 0.430 157 K N 0.345 120.748 120.400 0.004 0.000 2.173 157 K HA -0.139 4.179 4.320 -0.004 0.000 0.207 157 K C 2.030 178.645 176.600 0.024 0.000 1.046 157 K CA 1.568 57.865 56.287 0.016 0.000 0.929 157 K CB -0.167 32.346 32.500 0.022 0.000 0.720 157 K HN 0.218 nan 8.250 nan 0.000 0.453 158 M N -0.598 119.018 119.600 0.027 0.000 2.659 158 M HA 0.017 4.494 4.480 -0.004 0.000 0.243 158 M C 0.622 176.946 176.300 0.041 0.000 1.111 158 M CA 0.723 56.051 55.300 0.047 0.000 1.070 158 M CB 0.553 33.199 32.600 0.077 0.000 1.525 158 M HN 0.400 nan 8.290 nan 0.000 0.517 159 G N 0.946 109.762 108.800 0.027 0.000 2.207 159 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.216 159 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.216 159 G C -0.160 174.756 174.900 0.026 0.000 1.053 159 G CA -0.091 45.024 45.100 0.026 0.000 0.764 159 G HN 0.641 nan 8.290 nan 0.000 0.495 160 A N 0.177 123.007 122.820 0.017 0.000 2.294 160 A HA 0.941 5.259 4.320 -0.004 0.000 0.330 160 A C -0.764 176.831 177.584 0.019 0.000 1.133 160 A CA -1.134 50.914 52.037 0.017 0.000 0.836 160 A CB 1.398 20.397 19.000 -0.000 0.000 1.190 160 A HN 0.139 nan 8.150 nan 0.000 0.492 161 P HA 0.046 nan 4.420 nan 0.000 0.261 161 P C 0.421 177.741 177.300 0.033 0.000 1.268 161 P CA 0.194 63.314 63.100 0.033 0.000 0.833 161 P CB 0.489 32.215 31.700 0.044 0.000 1.231 162 E N 0.612 120.829 120.200 0.028 0.000 2.058 162 E HA -0.110 4.238 4.350 -0.004 0.000 0.194 162 E C 0.934 177.551 176.600 0.028 0.000 0.997 162 E CA 0.864 57.279 56.400 0.025 0.000 0.801 162 E CB -1.244 28.469 29.700 0.021 0.000 0.746 162 E HN 0.129 nan 8.360 nan 0.000 0.450 163 S N 0.643 116.362 115.700 0.032 0.000 2.455 163 S HA 0.327 4.795 4.470 -0.004 0.000 0.278 163 S C 1.069 175.699 174.600 0.051 0.000 1.216 163 S CA 0.040 58.263 58.200 0.039 0.000 1.055 163 S CB 0.947 64.173 63.200 0.044 0.000 0.939 163 S HN 0.300 nan 8.310 nan 0.000 0.494 164 G N 4.521 113.348 108.800 0.046 0.000 2.464 164 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.217 164 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.217 164 G C 1.182 176.138 174.900 0.094 0.000 1.138 164 G CA 0.471 45.606 45.100 0.059 0.000 0.793 164 G HN 0.672 nan 8.290 nan 0.000 0.539 165 L N 1.431 122.702 121.223 0.079 0.000 2.046 165 L HA 0.113 4.451 4.340 -0.004 0.000 0.208 165 L C 3.086 180.070 176.870 0.191 0.000 1.077 165 L CA 2.059 56.969 54.840 0.116 0.000 0.747 165 L CB -0.642 41.461 42.059 0.073 0.000 0.896 165 L HN 0.227 nan 8.230 nan 0.000 0.432 166 A N -0.583 122.324 122.820 0.145 0.000 1.873 166 A HA -0.285 4.033 4.320 -0.004 0.000 0.218 166 A C 2.163 179.878 177.584 0.219 0.000 1.193 166 A CA 2.211 54.343 52.037 0.159 0.000 0.629 166 A CB -0.748 18.310 19.000 0.097 0.000 0.826 166 A HN 0.642 nan 8.150 nan 0.000 0.447 167 E N -1.985 118.328 120.200 0.189 0.000 2.106 167 E HA -0.181 4.167 4.350 -0.004 0.000 0.192 167 E C 1.904 178.687 176.600 0.305 0.000 0.984 167 E CA 1.279 57.816 56.400 0.228 0.000 0.806 167 E CB -0.316 29.418 29.700 0.057 0.000 0.750 167 E HN 0.819 nan 8.360 nan 0.000 0.458 168 Y N 1.723 122.104 120.300 0.136 0.000 2.145 168 Y HA -0.201 4.346 4.550 -0.004 0.000 0.286 168 Y C 1.993 177.959 175.900 0.112 0.000 1.145 168 Y CA 1.441 59.606 58.100 0.108 0.000 1.148 168 Y CB -0.167 38.331 38.460 0.065 0.000 0.981 168 Y HN -0.079 nan 8.280 nan 0.000 0.507 169 L N -1.304 120.077 121.223 0.263 0.000 2.141 169 L HA -0.165 4.173 4.340 -0.004 0.000 0.209 169 L C 2.261 179.230 176.870 0.166 0.000 1.094 169 L CA 1.213 56.173 54.840 0.201 0.000 0.763 169 L CB -0.642 41.609 42.059 0.321 0.000 0.908 169 L HN 0.283 nan 8.230 nan 0.000 0.437 170 F N 1.309 121.303 119.950 0.074 0.000 2.186 170 F HA -0.235 4.291 4.527 -0.003 0.000 0.299 170 F C 2.163 177.893 175.800 -0.116 0.000 1.090 170 F CA 1.853 59.864 58.000 0.018 0.000 1.307 170 F CB -0.155 38.889 39.000 0.072 0.000 1.019 170 F HN 0.144 nan 8.300 nan 0.000 0.489 171 D N -0.227 120.193 120.400 0.034 0.000 2.123 171 D HA -0.198 4.440 4.640 -0.004 0.000 0.196 171 D C 2.044 178.118 176.300 -0.378 0.000 0.992 171 D CA 1.419 55.318 54.000 -0.168 0.000 0.833 171 D CB 0.071 40.883 40.800 0.021 0.000 0.954 171 D HN 0.063 nan 8.370 nan 0.000 0.455 172 K N -0.488 119.659 120.400 -0.423 0.000 2.067 172 K HA -0.043 4.275 4.320 -0.004 0.000 0.203 172 K C 2.237 178.534 176.600 -0.505 0.000 1.048 172 K CA 0.939 56.922 56.287 -0.508 0.000 0.954 172 K CB -0.494 31.617 32.500 -0.648 0.000 0.737 172 K HN 0.456 nan 8.250 nan 0.000 0.444 173 H N 0.134 119.029 119.070 -0.291 0.000 2.355 173 H HA 0.054 4.607 4.556 -0.004 0.000 0.303 173 H C 1.894 176.997 175.328 -0.375 0.000 1.061 173 H CA 1.380 57.267 56.048 -0.269 0.000 1.368 173 H CB 0.082 29.733 29.762 -0.185 0.000 1.412 173 H HN 0.107 nan 8.280 nan 0.000 0.523 174 T N 1.332 115.584 114.554 -0.504 0.000 2.781 174 T HA 0.075 4.422 4.350 -0.004 0.000 0.252 174 T C 2.088 176.382 174.700 -0.676 0.000 1.039 174 T CA 0.358 62.047 62.100 -0.685 0.000 1.147 174 T CB -0.168 67.921 68.868 -1.299 0.000 0.865 174 T HN 0.101 nan 8.240 nan 0.000 0.423 175 L N 1.012 121.715 121.223 -0.867 0.000 2.627 175 L HA 0.310 4.648 4.340 -0.004 0.000 0.233 175 L C 1.224 177.820 176.870 -0.456 0.000 1.144 175 L CA -0.431 53.986 54.840 -0.706 0.000 0.892 175 L CB -0.467 41.040 42.059 -0.920 0.000 1.039 175 L HN 0.188 nan 8.230 nan 0.000 0.442 176 G N 0.000 108.562 108.800 -0.397 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 176 G CA 0.000 44.922 45.100 -0.297 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925