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 2z6m_1_C 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 62.118 62.100 0.030 0.000 1.349 5 T CB 0.000 68.884 68.868 0.027 0.000 0.612 6 S N 0.975 116.691 115.700 0.026 0.000 2.565 6 S HA 0.161 4.630 4.470 -0.003 0.000 0.276 6 S C 1.538 176.140 174.600 0.004 0.000 1.326 6 S CA -0.224 57.983 58.200 0.012 0.000 1.045 6 S CB 0.844 64.049 63.200 0.009 0.000 0.918 6 S HN 0.785 nan 8.310 nan 0.000 0.505 7 Q N 3.249 123.046 119.800 -0.005 0.000 2.364 7 Q HA -0.049 4.289 4.340 -0.003 0.000 0.207 7 Q C 1.314 177.304 176.000 -0.017 0.000 0.970 7 Q CA 1.625 57.423 55.803 -0.009 0.000 0.888 7 Q CB -0.407 28.325 28.738 -0.011 0.000 0.951 7 Q HN 0.668 nan 8.270 nan 0.000 0.469 8 V N -2.489 117.410 119.914 -0.025 0.000 3.565 8 V HA 0.222 4.340 4.120 -0.003 0.000 0.260 8 V C 1.162 177.229 176.094 -0.046 0.000 1.231 8 V CA -0.250 62.025 62.300 -0.043 0.000 1.100 8 V CB -0.423 31.363 31.823 -0.062 0.000 0.807 8 V HN 0.149 nan 8.190 nan 0.000 0.454 9 R N 1.916 122.405 120.500 -0.020 0.000 2.583 9 R HA 0.191 4.529 4.340 -0.003 0.000 0.274 9 R C -0.230 176.077 176.300 0.012 0.000 0.998 9 R CA 0.638 56.743 56.100 0.009 0.000 1.081 9 R CB 0.104 30.440 30.300 0.059 0.000 0.940 9 R HN 0.758 nan 8.270 nan 0.000 0.413 10 Q N 3.509 123.323 119.800 0.023 0.000 2.476 10 Q HA 0.018 4.357 4.340 -0.003 0.000 0.236 10 Q C -1.129 174.899 176.000 0.047 0.000 0.844 10 Q CA -0.358 55.457 55.803 0.020 0.000 0.972 10 Q CB 0.704 29.432 28.738 -0.016 0.000 1.498 10 Q HN 0.805 nan 8.270 nan 0.000 0.454 11 N N 2.253 120.992 118.700 0.065 0.000 2.747 11 N HA -0.252 4.487 4.740 -0.003 0.000 0.249 11 N C -2.163 173.441 175.510 0.156 0.000 1.107 11 N CA 0.999 54.095 53.050 0.078 0.000 0.707 11 N CB -0.965 37.554 38.487 0.054 0.000 1.054 11 N HN 0.576 nan 8.380 nan 0.000 0.555 12 Y N 1.211 121.506 120.300 -0.008 0.000 2.478 12 Y HA 0.378 4.927 4.550 -0.002 0.000 0.329 12 Y C 0.086 175.984 175.900 -0.003 0.000 0.967 12 Y CA -1.631 56.466 58.100 -0.005 0.000 1.255 12 Y CB 0.235 38.689 38.460 -0.010 0.000 1.103 12 Y HN 0.147 nan 8.280 nan 0.000 0.497 13 D N 3.680 123.965 120.400 -0.192 0.000 2.399 13 D HA -0.041 4.598 4.640 -0.003 0.000 0.241 13 D C 0.732 176.825 176.300 -0.345 0.000 1.133 13 D CA 0.189 54.062 54.000 -0.212 0.000 0.890 13 D CB 1.341 42.058 40.800 -0.139 0.000 1.201 13 D HN 0.670 nan 8.370 nan 0.000 0.432 14 Q N 2.237 121.918 119.800 -0.199 0.000 2.096 14 Q HA -0.158 4.181 4.340 -0.003 0.000 0.204 14 Q C 1.288 177.184 176.000 -0.173 0.000 0.982 14 Q CA 1.325 57.027 55.803 -0.168 0.000 0.850 14 Q CB -0.059 28.625 28.738 -0.090 0.000 0.901 14 Q HN 0.582 nan 8.270 nan 0.000 0.422 15 D N 0.392 120.706 120.400 -0.144 0.000 2.144 15 D HA -0.076 4.563 4.640 -0.003 0.000 0.199 15 D C 2.040 178.257 176.300 -0.138 0.000 0.984 15 D CA 0.954 54.887 54.000 -0.113 0.000 0.834 15 D CB -0.062 40.689 40.800 -0.082 0.000 0.955 15 D HN 0.076 nan 8.370 nan 0.000 0.465 16 S N 0.693 116.266 115.700 -0.212 0.000 2.348 16 S HA -0.198 4.271 4.470 -0.003 0.000 0.221 16 S C 1.876 176.328 174.600 -0.246 0.000 1.033 16 S CA 1.279 59.347 58.200 -0.220 0.000 1.010 16 S CB -0.264 62.760 63.200 -0.293 0.000 0.891 16 S HN 0.397 nan 8.310 nan 0.000 0.442 17 E N 1.462 121.368 120.200 -0.490 0.000 2.065 17 E HA -0.263 4.086 4.350 -0.003 0.000 0.201 17 E C 2.094 178.669 176.600 -0.041 0.000 1.016 17 E CA 1.423 57.662 56.400 -0.268 0.000 0.818 17 E CB -0.373 29.162 29.700 -0.275 0.000 0.749 17 E HN 0.461 nan 8.360 nan 0.000 0.453 18 A N 0.921 123.707 122.820 -0.057 0.000 1.933 18 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 18 A C 2.404 179.989 177.584 0.002 0.000 1.175 18 A CA 1.964 53.996 52.037 -0.008 0.000 0.628 18 A CB -0.823 18.156 19.000 -0.034 0.000 0.814 18 A HN 0.477 nan 8.150 nan 0.000 0.444 19 A N -0.353 122.454 122.820 -0.020 0.000 1.902 19 A HA -0.046 4.273 4.320 -0.003 0.000 0.217 19 A C 1.974 179.570 177.584 0.020 0.000 1.181 19 A CA 1.706 53.740 52.037 -0.005 0.000 0.623 19 A CB -0.512 18.477 19.000 -0.018 0.000 0.818 19 A HN 0.392 nan 8.150 nan 0.000 0.443 20 I N 0.894 121.487 120.570 0.038 0.000 2.142 20 I HA -0.232 3.937 4.170 -0.003 0.000 0.240 20 I C 2.112 178.271 176.117 0.071 0.000 1.078 20 I CA 1.245 62.582 61.300 0.061 0.000 1.343 20 I CB -0.843 37.222 38.000 0.109 0.000 1.046 20 I HN 0.302 nan 8.210 nan 0.000 0.405 21 N N 0.242 118.995 118.700 0.088 0.000 2.132 21 N HA -0.263 4.475 4.740 -0.003 0.000 0.191 21 N C 2.095 177.655 175.510 0.084 0.000 1.015 21 N CA 1.391 54.505 53.050 0.106 0.000 0.864 21 N CB -0.259 38.316 38.487 0.148 0.000 1.006 21 N HN 0.290 nan 8.380 nan 0.000 0.430 22 R N 0.922 121.458 120.500 0.060 0.000 2.062 22 R HA -0.079 4.260 4.340 -0.003 0.000 0.231 22 R C 2.223 178.555 176.300 0.053 0.000 1.136 22 R CA 1.274 57.401 56.100 0.045 0.000 0.948 22 R CB -0.343 29.971 30.300 0.024 0.000 0.845 22 R HN 0.083 nan 8.270 nan 0.000 0.430 23 Q N 0.500 120.330 119.800 0.049 0.000 2.124 23 Q HA -0.096 4.243 4.340 -0.003 0.000 0.202 23 Q C 1.830 177.882 176.000 0.087 0.000 0.977 23 Q CA 1.806 57.641 55.803 0.053 0.000 0.850 23 Q CB -0.223 28.523 28.738 0.013 0.000 0.901 23 Q HN 0.463 nan 8.270 nan 0.000 0.429 24 I N 0.655 121.279 120.570 0.091 0.000 2.194 24 I HA -0.325 3.844 4.170 -0.003 0.000 0.246 24 I C 2.393 178.581 176.117 0.119 0.000 1.093 24 I CA 1.466 62.833 61.300 0.112 0.000 1.355 24 I CB -0.508 37.552 38.000 0.099 0.000 1.046 24 I HN 0.424 nan 8.210 nan 0.000 0.413 25 N N 1.155 119.918 118.700 0.105 0.000 2.188 25 N HA -0.184 4.555 4.740 -0.003 0.000 0.184 25 N C 2.022 177.622 175.510 0.150 0.000 1.018 25 N CA 1.153 54.270 53.050 0.111 0.000 0.858 25 N CB 0.007 38.544 38.487 0.083 0.000 0.989 25 N HN 0.201 nan 8.380 nan 0.000 0.426 26 L N 2.301 123.606 121.223 0.136 0.000 2.017 26 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 26 L C 2.179 179.194 176.870 0.242 0.000 1.073 26 L CA 1.735 56.681 54.840 0.177 0.000 0.745 26 L CB -0.759 41.376 42.059 0.127 0.000 0.894 26 L HN 0.067 nan 8.230 nan 0.000 0.432 27 E N -0.132 120.194 120.200 0.211 0.000 2.058 27 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 27 E C 2.339 179.061 176.600 0.204 0.000 0.997 27 E CA 1.668 58.209 56.400 0.234 0.000 0.801 27 E CB -0.524 29.334 29.700 0.263 0.000 0.746 27 E HN 0.541 nan 8.360 nan 0.000 0.450 28 L N 0.010 121.341 121.223 0.180 0.000 2.083 28 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 28 L C 2.612 179.590 176.870 0.180 0.000 1.083 28 L CA 1.280 56.205 54.840 0.143 0.000 0.752 28 L CB -0.557 41.565 42.059 0.105 0.000 0.899 28 L HN 0.136 nan 8.230 nan 0.000 0.433 29 Y N 0.819 121.188 120.300 0.115 0.000 2.181 29 Y HA -0.277 4.271 4.550 -0.002 0.000 0.288 29 Y C 2.475 178.457 175.900 0.137 0.000 1.146 29 Y CA 1.219 59.407 58.100 0.146 0.000 1.164 29 Y CB -0.351 38.175 38.460 0.110 0.000 0.982 29 Y HN 0.097 nan 8.280 nan 0.000 0.515 30 A N -0.620 122.222 122.820 0.037 0.000 1.865 30 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 30 A C 2.531 180.065 177.584 -0.083 0.000 1.191 30 A CA 2.202 54.175 52.037 -0.108 0.000 0.623 30 A CB -1.624 17.425 19.000 0.080 0.000 0.826 30 A HN 0.539 nan 8.150 nan 0.000 0.444 31 S N -1.969 113.790 115.700 0.099 0.000 2.380 31 S HA -0.244 4.224 4.470 -0.003 0.000 0.229 31 S C 1.959 176.678 174.600 0.198 0.000 1.043 31 S CA 1.965 60.271 58.200 0.177 0.000 1.038 31 S CB -0.556 62.730 63.200 0.143 0.000 0.872 31 S HN 0.600 nan 8.310 nan 0.000 0.456 32 Y N 1.956 122.227 120.300 -0.048 0.000 2.200 32 Y HA -0.017 4.532 4.550 -0.003 0.000 0.290 32 Y C 2.429 178.257 175.900 -0.120 0.000 1.137 32 Y CA 0.798 58.864 58.100 -0.055 0.000 1.163 32 Y CB -0.929 37.494 38.460 -0.063 0.000 0.988 32 Y HN 0.138 nan 8.280 nan 0.000 0.518 33 V N -0.800 118.965 119.914 -0.248 0.000 2.287 33 V HA -0.364 3.754 4.120 -0.003 0.000 0.248 33 V C 2.083 177.976 176.094 -0.335 0.000 1.053 33 V CA 2.204 64.270 62.300 -0.389 0.000 1.027 33 V CB -1.037 30.425 31.823 -0.601 0.000 0.646 33 V HN 0.411 nan 8.190 nan 0.000 0.447 34 Y N -0.933 119.260 120.300 -0.179 0.000 2.242 34 Y HA -0.216 4.333 4.550 -0.002 0.000 0.291 34 Y C 2.347 178.226 175.900 -0.035 0.000 1.137 34 Y CA 1.185 59.195 58.100 -0.150 0.000 1.181 34 Y CB -0.154 38.286 38.460 -0.033 0.000 0.989 34 Y HN 0.228 nan 8.280 nan 0.000 0.527 35 L N -0.583 120.780 121.223 0.233 0.000 2.079 35 L HA -0.220 4.119 4.340 -0.003 0.000 0.210 35 L C 2.518 179.559 176.870 0.286 0.000 1.081 35 L CA 1.968 56.988 54.840 0.299 0.000 0.752 35 L CB -0.993 41.276 42.059 0.349 0.000 0.896 35 L HN 0.114 nan 8.230 nan 0.000 0.433 36 S N -1.024 114.748 115.700 0.119 0.000 2.355 36 S HA -0.206 4.262 4.470 -0.003 0.000 0.222 36 S C 2.008 176.703 174.600 0.160 0.000 1.031 36 S CA 1.658 59.950 58.200 0.155 0.000 0.993 36 S CB -0.212 63.078 63.200 0.150 0.000 0.859 36 S HN 0.531 nan 8.310 nan 0.000 0.453 37 M N 0.785 120.236 119.600 -0.249 0.000 2.065 37 M HA -0.093 4.386 4.480 -0.003 0.000 0.259 37 M C 2.570 178.956 176.300 0.144 0.000 1.069 37 M CA 1.701 56.678 55.300 -0.539 0.000 1.110 37 M CB -0.901 31.043 32.600 -1.095 0.000 1.328 37 M HN 0.442 nan 8.290 nan 0.000 0.405 38 S N 0.101 115.951 115.700 0.250 0.000 2.389 38 S HA -0.227 4.242 4.470 -0.003 0.000 0.229 38 S C 1.703 176.404 174.600 0.169 0.000 1.048 38 S CA 1.799 60.183 58.200 0.307 0.000 1.117 38 S CB -0.505 62.771 63.200 0.126 0.000 1.020 38 S HN 0.495 nan 8.310 nan 0.000 0.430 39 Y N 0.010 120.444 120.300 0.224 0.000 2.632 39 Y HA 0.067 4.615 4.550 -0.003 0.000 0.301 39 Y C 1.957 177.950 175.900 0.155 0.000 1.172 39 Y CA 0.682 58.887 58.100 0.175 0.000 1.328 39 Y CB -0.543 37.999 38.460 0.137 0.000 1.016 39 Y HN 0.559 nan 8.280 nan 0.000 0.529 40 Y N -0.902 119.483 120.300 0.143 0.000 2.286 40 Y HA -0.149 4.399 4.550 -0.003 0.000 0.293 40 Y C 1.319 177.133 175.900 -0.143 0.000 1.124 40 Y CA 1.129 59.215 58.100 -0.024 0.000 1.178 40 Y CB -0.753 37.650 38.460 -0.095 0.000 1.010 40 Y HN 0.065 nan 8.280 nan 0.000 0.536 41 F N 0.042 119.969 119.950 -0.038 0.000 2.748 41 F HA 0.029 4.554 4.527 -0.002 0.000 0.299 41 F C 1.693 177.438 175.800 -0.092 0.000 1.154 41 F CA 1.049 58.974 58.000 -0.124 0.000 1.446 41 F CB -0.133 38.933 39.000 0.110 0.000 1.112 41 F HN 0.107 nan 8.300 nan 0.000 0.584 42 D N -0.029 120.411 120.400 0.067 0.000 2.349 42 D HA 0.011 4.650 4.640 -0.003 0.000 0.215 42 D C 0.691 177.006 176.300 0.026 0.000 1.016 42 D CA 0.109 54.134 54.000 0.041 0.000 0.870 42 D CB 0.224 41.032 40.800 0.013 0.000 0.917 42 D HN 0.035 nan 8.370 nan 0.000 0.524 43 R N 0.890 121.364 120.500 -0.044 0.000 2.590 43 R HA 0.059 4.397 4.340 -0.003 0.000 0.274 43 R C 1.380 177.651 176.300 -0.049 0.000 1.061 43 R CA 0.344 56.412 56.100 -0.053 0.000 1.081 43 R CB 0.592 30.811 30.300 -0.134 0.000 0.984 43 R HN 0.262 nan 8.270 nan 0.000 0.448 44 D N 2.200 122.590 120.400 -0.016 0.000 2.263 44 D HA -0.197 4.442 4.640 -0.003 0.000 0.208 44 D C 0.406 176.694 176.300 -0.019 0.000 0.971 44 D CA 1.221 55.217 54.000 -0.006 0.000 0.867 44 D CB 0.025 40.828 40.800 0.006 0.000 0.929 44 D HN 0.621 nan 8.370 nan 0.000 0.492 45 D N 0.315 120.690 120.400 -0.042 0.000 2.339 45 D HA -0.014 4.625 4.640 -0.003 0.000 0.217 45 D C 1.778 178.037 176.300 -0.069 0.000 1.050 45 D CA -0.099 53.877 54.000 -0.040 0.000 0.856 45 D CB 0.389 41.172 40.800 -0.028 0.000 0.922 45 D HN 0.268 nan 8.370 nan 0.000 0.518 46 V N 0.467 120.306 119.914 -0.125 0.000 2.870 46 V HA 0.387 4.505 4.120 -0.003 0.000 0.232 46 V C 0.841 176.915 176.094 -0.034 0.000 1.161 46 V CA 0.465 62.669 62.300 -0.161 0.000 1.204 46 V CB -0.641 30.888 31.823 -0.489 0.000 1.003 46 V HN 0.364 nan 8.190 nan 0.000 0.499 47 A N 0.942 123.750 122.820 -0.020 0.000 2.237 47 A HA -0.170 4.148 4.320 -0.003 0.000 0.281 47 A C -0.303 177.339 177.584 0.095 0.000 1.414 47 A CA 0.763 52.826 52.037 0.044 0.000 0.733 47 A CB -1.873 17.154 19.000 0.044 0.000 1.168 47 A HN 0.510 nan 8.150 nan 0.000 0.347 48 L N 1.842 123.145 121.223 0.134 0.000 2.470 48 L HA 0.247 4.586 4.340 -0.003 0.000 0.256 48 L C 1.307 178.262 176.870 0.142 0.000 1.357 48 L CA -0.968 53.963 54.840 0.152 0.000 0.902 48 L CB 0.990 43.142 42.059 0.155 0.000 1.121 48 L HN 0.389 nan 8.230 nan 0.000 0.507 49 K N 0.580 121.016 120.400 0.061 0.000 2.089 49 K HA -0.158 4.160 4.320 -0.003 0.000 0.210 49 K C 1.368 177.954 176.600 -0.024 0.000 1.048 49 K CA 1.529 57.824 56.287 0.013 0.000 0.926 49 K CB 0.000 32.488 32.500 -0.020 0.000 0.714 49 K HN 0.523 nan 8.250 nan 0.000 0.448 50 N N -0.127 118.533 118.700 -0.068 0.000 2.270 50 N HA -0.073 4.666 4.740 -0.003 0.000 0.181 50 N C 1.938 177.314 175.510 -0.222 0.000 1.016 50 N CA 0.764 53.707 53.050 -0.178 0.000 0.870 50 N CB -0.279 38.036 38.487 -0.288 0.000 0.979 50 N HN 0.126 nan 8.380 nan 0.000 0.431 51 F N 1.829 121.605 119.950 -0.290 0.000 2.146 51 F HA -0.078 4.447 4.527 -0.002 0.000 0.298 51 F C 2.469 178.147 175.800 -0.203 0.000 1.096 51 F CA 1.056 58.793 58.000 -0.439 0.000 1.275 51 F CB -0.453 38.063 39.000 -0.806 0.000 1.008 51 F HN 0.001 nan 8.300 nan 0.000 0.480 52 A N -0.256 122.667 122.820 0.173 0.000 1.865 52 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 52 A C 2.131 179.721 177.584 0.011 0.000 1.191 52 A CA 2.090 54.230 52.037 0.172 0.000 0.623 52 A CB -0.773 18.270 19.000 0.071 0.000 0.826 52 A HN 0.253 nan 8.150 nan 0.000 0.444 53 K N -1.475 118.889 120.400 -0.060 0.000 2.032 53 K HA -0.199 4.120 4.320 -0.003 0.000 0.209 53 K C 1.846 178.374 176.600 -0.119 0.000 1.048 53 K CA 1.886 58.111 56.287 -0.105 0.000 0.927 53 K CB -0.606 31.822 32.500 -0.121 0.000 0.712 53 K HN 0.547 nan 8.250 nan 0.000 0.441 54 Y N 0.014 120.115 120.300 -0.333 0.000 2.053 54 Y HA -0.255 4.293 4.550 -0.003 0.000 0.277 54 Y C 1.711 177.368 175.900 -0.404 0.000 1.159 54 Y CA 2.013 59.833 58.100 -0.466 0.000 1.125 54 Y CB -0.615 37.373 38.460 -0.787 0.000 0.969 54 Y HN 0.092 nan 8.280 nan 0.000 0.492 55 F N -1.102 118.725 119.950 -0.206 0.000 2.186 55 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 55 F C 2.224 177.853 175.800 -0.286 0.000 1.090 55 F CA 0.732 58.547 58.000 -0.308 0.000 1.307 55 F CB -0.512 38.503 39.000 0.025 0.000 1.019 55 F HN 0.172 nan 8.300 nan 0.000 0.489 56 L N -0.293 120.897 121.223 -0.054 0.000 2.131 56 L HA -0.236 4.103 4.340 -0.003 0.000 0.210 56 L C 2.427 179.065 176.870 -0.386 0.000 1.092 56 L CA 1.858 56.592 54.840 -0.178 0.000 0.759 56 L CB -1.016 40.919 42.059 -0.207 0.000 0.903 56 L HN 0.236 nan 8.230 nan 0.000 0.435 57 H N -1.529 117.300 119.070 -0.402 0.000 2.372 57 H HA -0.065 4.489 4.556 -0.003 0.000 0.301 57 H C 1.841 176.948 175.328 -0.368 0.000 1.065 57 H CA 1.149 56.971 56.048 -0.376 0.000 1.364 57 H CB 0.413 29.993 29.762 -0.304 0.000 1.406 57 H HN 0.363 nan 8.280 nan 0.000 0.521 58 Q N 0.571 120.035 119.800 -0.560 0.000 2.096 58 Q HA -0.129 4.210 4.340 -0.003 0.000 0.204 58 Q C 2.541 178.268 176.000 -0.456 0.000 0.982 58 Q CA 1.284 56.651 55.803 -0.727 0.000 0.850 58 Q CB -0.608 27.304 28.738 -1.376 0.000 0.901 58 Q HN 0.344 nan 8.270 nan 0.000 0.422 59 S N -0.261 115.290 115.700 -0.249 0.000 2.370 59 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 59 S C 1.703 176.359 174.600 0.092 0.000 1.033 59 S CA 1.325 59.573 58.200 0.080 0.000 1.011 59 S CB -0.209 63.084 63.200 0.154 0.000 0.852 59 S HN 0.562 nan 8.310 nan 0.000 0.457 60 H N -0.154 118.819 119.070 -0.163 0.000 2.462 60 H HA 0.060 4.615 4.556 -0.003 0.000 0.292 60 H C 2.300 177.461 175.328 -0.279 0.000 1.049 60 H CA 0.904 56.844 56.048 -0.179 0.000 1.334 60 H CB 0.153 29.810 29.762 -0.174 0.000 1.404 60 H HN 0.406 nan 8.280 nan 0.000 0.544 61 E N 0.989 121.007 120.200 -0.304 0.000 2.028 61 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 61 E C 2.138 178.412 176.600 -0.543 0.000 0.988 61 E CA 0.704 56.834 56.400 -0.451 0.000 0.799 61 E CB 0.052 29.459 29.700 -0.487 0.000 0.755 61 E HN 0.506 nan 8.360 nan 0.000 0.447 62 E N 0.671 120.688 120.200 -0.304 0.000 2.085 62 E HA -0.195 4.154 4.350 -0.003 0.000 0.194 62 E C 2.088 178.665 176.600 -0.037 0.000 0.994 62 E CA 0.636 56.959 56.400 -0.127 0.000 0.801 62 E CB -0.334 29.448 29.700 0.137 0.000 0.743 62 E HN 0.152 nan 8.360 nan 0.000 0.453 63 R N 0.581 121.071 120.500 -0.017 0.000 2.096 63 R HA -0.119 4.220 4.340 -0.003 0.000 0.235 63 R C 2.452 178.755 176.300 0.006 0.000 1.127 63 R CA 1.270 57.379 56.100 0.016 0.000 0.968 63 R CB -0.665 29.634 30.300 -0.002 0.000 0.861 63 R HN 0.278 nan 8.270 nan 0.000 0.440 64 C N 0.140 119.399 119.300 -0.068 0.000 2.425 64 C HA -0.090 4.369 4.460 -0.003 0.000 0.277 64 C C 2.316 177.361 174.990 0.092 0.000 1.280 64 C CA 0.961 59.959 59.018 -0.033 0.000 1.744 64 C CB -1.017 26.663 27.740 -0.101 0.000 1.989 64 C HN 0.567 nan 8.230 nan 0.000 0.491 65 H N 0.146 119.257 119.070 0.069 0.000 2.353 65 H HA -0.051 4.503 4.556 -0.003 0.000 0.300 65 H C 2.515 178.006 175.328 0.271 0.000 1.090 65 H CA 1.287 57.433 56.048 0.163 0.000 1.327 65 H CB -0.065 29.833 29.762 0.226 0.000 1.383 65 H HN 0.589 nan 8.280 nan 0.000 0.508 66 A N 1.330 124.339 122.820 0.315 0.000 1.865 66 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 66 A C 2.098 179.797 177.584 0.192 0.000 1.191 66 A CA 1.854 54.030 52.037 0.232 0.000 0.623 66 A CB -0.474 18.621 19.000 0.158 0.000 0.826 66 A HN 0.442 nan 8.150 nan 0.000 0.444 67 E N -0.715 119.573 120.200 0.145 0.000 2.118 67 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 67 E C 2.080 178.768 176.600 0.147 0.000 0.992 67 E CA 1.334 57.799 56.400 0.109 0.000 0.804 67 E CB -0.082 29.656 29.700 0.064 0.000 0.741 67 E HN 0.594 nan 8.360 nan 0.000 0.458 68 K N 0.306 120.836 120.400 0.218 0.000 2.217 68 K HA -0.116 4.203 4.320 -0.003 0.000 0.202 68 K C 1.905 178.738 176.600 0.388 0.000 1.051 68 K CA 0.337 56.798 56.287 0.290 0.000 0.952 68 K CB 0.162 32.848 32.500 0.311 0.000 0.736 68 K HN 0.047 nan 8.250 nan 0.000 0.453 69 L N 1.180 122.627 121.223 0.373 0.000 2.044 69 L HA -0.057 4.282 4.340 -0.003 0.000 0.205 69 L C 2.143 179.090 176.870 0.129 0.000 1.075 69 L CA 1.569 56.581 54.840 0.286 0.000 0.747 69 L CB -0.594 41.607 42.059 0.235 0.000 0.903 69 L HN 0.234 nan 8.230 nan 0.000 0.435 70 M N -1.037 118.631 119.600 0.115 0.000 2.213 70 M HA -0.253 4.225 4.480 -0.003 0.000 0.263 70 M C 2.190 178.506 176.300 0.027 0.000 1.062 70 M CA 1.480 56.815 55.300 0.057 0.000 1.105 70 M CB -0.371 32.259 32.600 0.050 0.000 1.385 70 M HN 0.182 nan 8.290 nan 0.000 0.417 71 K N 0.916 121.347 120.400 0.051 0.000 2.057 71 K HA -0.193 4.125 4.320 -0.003 0.000 0.206 71 K C 1.963 178.540 176.600 -0.039 0.000 1.050 71 K CA 1.178 57.479 56.287 0.024 0.000 0.935 71 K CB -0.175 32.367 32.500 0.070 0.000 0.715 71 K HN 0.160 nan 8.250 nan 0.000 0.439 72 L N 1.980 123.151 121.223 -0.088 0.000 1.990 72 L HA -0.254 4.085 4.340 -0.003 0.000 0.213 72 L C 2.524 179.254 176.870 -0.235 0.000 1.072 72 L CA 2.052 56.716 54.840 -0.293 0.000 0.755 72 L CB -0.842 40.836 42.059 -0.635 0.000 0.889 72 L HN 0.293 nan 8.230 nan 0.000 0.432 73 Q N -0.168 119.555 119.800 -0.130 0.000 2.062 73 Q HA -0.267 4.072 4.340 -0.003 0.000 0.209 73 Q C 1.957 177.893 176.000 -0.107 0.000 0.996 73 Q CA 2.482 58.241 55.803 -0.073 0.000 0.859 73 Q CB -0.324 28.424 28.738 0.018 0.000 0.920 73 Q HN 0.605 nan 8.270 nan 0.000 0.415 74 N N -0.402 118.247 118.700 -0.085 0.000 2.396 74 N HA -0.105 4.634 4.740 -0.003 0.000 0.180 74 N C 1.323 176.768 175.510 -0.109 0.000 1.028 74 N CA 0.766 53.767 53.050 -0.080 0.000 0.893 74 N CB -0.100 38.353 38.487 -0.057 0.000 0.967 74 N HN 0.426 nan 8.380 nan 0.000 0.440 75 Q N 0.318 120.034 119.800 -0.139 0.000 2.230 75 Q HA 0.096 4.434 4.340 -0.003 0.000 0.202 75 Q C 1.156 177.022 176.000 -0.222 0.000 0.963 75 Q CA 0.818 56.531 55.803 -0.150 0.000 0.866 75 Q CB 0.298 28.956 28.738 -0.133 0.000 0.931 75 Q HN 0.253 nan 8.270 nan 0.000 0.452 76 R N -2.033 118.266 120.500 -0.335 0.000 2.397 76 R HA 0.173 4.512 4.340 -0.003 0.000 0.241 76 R C 0.734 176.846 176.300 -0.314 0.000 0.914 76 R CA 0.634 56.456 56.100 -0.462 0.000 1.071 76 R CB 1.285 31.015 30.300 -0.950 0.000 1.116 76 R HN 0.322 nan 8.270 nan 0.000 0.524 77 G N 0.448 109.143 108.800 -0.174 0.000 2.179 77 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.220 77 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.220 77 G C 0.492 175.433 174.900 0.068 0.000 0.990 77 G CA -0.314 44.766 45.100 -0.034 0.000 0.646 77 G HN 0.510 nan 8.290 nan 0.000 0.517 78 G N -0.554 108.315 108.800 0.113 0.000 2.683 78 G HA2 0.510 4.468 3.960 -0.003 0.000 0.260 78 G HA3 0.510 4.468 3.960 -0.003 0.000 0.260 78 G C -0.160 174.801 174.900 0.101 0.000 1.238 78 G CA -0.276 44.988 45.100 0.274 0.000 0.934 78 G HN 0.353 nan 8.290 nan 0.000 0.534 79 R N -0.584 119.971 120.500 0.093 0.000 2.502 79 R HA 0.315 4.653 4.340 -0.003 0.000 0.300 79 R C -0.252 175.951 176.300 -0.162 0.000 0.984 79 R CA -0.791 55.267 56.100 -0.070 0.000 0.882 79 R CB 1.398 31.648 30.300 -0.084 0.000 1.180 79 R HN 0.473 nan 8.270 nan 0.000 0.444 80 I N 3.125 123.548 120.570 -0.245 0.000 2.692 80 I HA 0.113 4.282 4.170 -0.003 0.000 0.284 80 I C -0.118 175.719 176.117 -0.467 0.000 1.159 80 I CA 0.692 61.871 61.300 -0.201 0.000 1.423 80 I CB 0.284 38.205 38.000 -0.131 0.000 1.380 80 I HN 0.374 nan 8.210 nan 0.000 0.580 81 F N 6.227 126.192 119.950 0.025 0.000 2.902 81 F HA 0.378 4.903 4.527 -0.002 0.000 0.368 81 F C -0.254 175.557 175.800 0.020 0.000 1.202 81 F CA -0.558 57.453 58.000 0.018 0.000 1.109 81 F CB 1.007 40.015 39.000 0.014 0.000 1.418 81 F HN 0.177 nan 8.300 nan 0.000 0.527 82 L N 3.886 125.203 121.223 0.156 0.000 2.436 82 L HA 0.371 4.709 4.340 -0.003 0.000 0.265 82 L C -0.081 176.855 176.870 0.109 0.000 1.168 82 L CA -0.433 54.471 54.840 0.106 0.000 0.815 82 L CB 0.518 42.613 42.059 0.060 0.000 1.109 82 L HN 0.458 nan 8.230 nan 0.000 0.462 83 Q N 0.556 120.405 119.800 0.081 0.000 2.458 83 Q HA 0.340 4.678 4.340 -0.003 0.000 0.282 83 Q C -1.301 174.730 176.000 0.053 0.000 1.106 83 Q CA -0.959 54.882 55.803 0.064 0.000 0.814 83 Q CB 1.723 30.494 28.738 0.055 0.000 1.425 83 Q HN 0.444 nan 8.270 nan 0.000 0.437 84 D N 1.105 121.533 120.400 0.046 0.000 2.506 84 D HA 0.048 4.686 4.640 -0.003 0.000 0.234 84 D C 0.017 176.356 176.300 0.065 0.000 1.143 84 D CA 0.677 54.705 54.000 0.047 0.000 0.871 84 D CB 0.614 41.442 40.800 0.047 0.000 1.190 84 D HN 0.304 nan 8.370 nan 0.000 0.459 85 I N 2.899 123.508 120.570 0.065 0.000 2.291 85 I HA 0.024 4.192 4.170 -0.003 0.000 0.292 85 I C 0.810 177.059 176.117 0.221 0.000 1.064 85 I CA -0.720 60.651 61.300 0.118 0.000 1.269 85 I CB 0.451 38.451 38.000 0.001 0.000 1.418 85 I HN -0.132 nan 8.210 nan 0.000 0.485 86 K N 6.989 127.548 120.400 0.265 0.000 2.451 86 K HA 0.071 4.389 4.320 -0.003 0.000 0.280 86 K C 0.211 177.102 176.600 0.485 0.000 1.020 86 K CA -0.165 56.290 56.287 0.281 0.000 1.008 86 K CB 0.709 33.286 32.500 0.128 0.000 0.917 86 K HN 0.595 nan 8.250 nan 0.000 0.478 87 K N 2.798 123.414 120.400 0.359 0.000 2.336 87 K HA 0.173 4.492 4.320 -0.003 0.000 0.262 87 K C -2.280 174.435 176.600 0.193 0.000 0.992 87 K CA -1.152 55.276 56.287 0.236 0.000 0.927 87 K CB -0.282 32.283 32.500 0.108 0.000 0.956 87 K HN 0.150 nan 8.250 nan 0.000 0.495 88 P HA -0.028 nan 4.420 nan 0.000 0.270 88 P C -0.581 176.750 177.300 0.052 0.000 1.223 88 P CA -0.118 63.015 63.100 0.055 0.000 0.785 88 P CB 0.448 32.158 31.700 0.017 0.000 0.923 89 D N 0.011 120.456 120.400 0.074 0.000 2.363 89 D HA -0.022 4.617 4.640 -0.003 0.000 0.226 89 D C 0.408 176.578 176.300 -0.216 0.000 1.020 89 D CA 0.712 54.691 54.000 -0.034 0.000 0.892 89 D CB 0.092 40.896 40.800 0.008 0.000 0.900 89 D HN 0.102 nan 8.370 nan 0.000 0.531 90 R N -0.931 119.325 120.500 -0.406 0.000 2.808 90 R HA 0.399 4.737 4.340 -0.003 0.000 0.272 90 R C -0.388 175.496 176.300 -0.693 0.000 0.995 90 R CA -0.619 55.029 56.100 -0.754 0.000 0.917 90 R CB 1.747 31.146 30.300 -1.502 0.000 1.217 90 R HN -0.179 nan 8.270 nan 0.000 0.471 91 D N -0.917 119.105 120.400 -0.629 0.000 2.531 91 D HA -0.002 4.636 4.640 -0.003 0.000 0.263 91 D C -0.629 175.396 176.300 -0.458 0.000 1.057 91 D CA 0.478 54.250 54.000 -0.380 0.000 0.909 91 D CB 0.711 41.383 40.800 -0.212 0.000 1.236 91 D HN 0.397 nan 8.370 nan 0.000 0.494 92 D N -0.431 119.584 120.400 -0.642 0.000 2.278 92 D HA 0.081 4.719 4.640 -0.003 0.000 0.245 92 D C -0.457 175.172 176.300 -1.119 0.000 1.052 92 D CA -0.549 53.045 54.000 -0.677 0.000 0.834 92 D CB 1.101 41.707 40.800 -0.324 0.000 1.194 92 D HN -0.045 nan 8.370 nan 0.000 0.481 93 W N 3.186 123.616 121.300 -1.451 0.000 3.223 93 W HA 0.208 4.867 4.660 -0.002 0.000 0.389 93 W C 1.362 177.515 176.519 -0.611 0.000 1.118 93 W CA -0.324 56.454 57.345 -0.945 0.000 1.902 93 W CB 0.220 29.171 29.460 -0.849 0.000 1.094 93 W HN 0.621 nan 8.180 nan 0.000 0.666 94 E N -0.577 119.399 120.200 -0.374 0.000 4.474 94 E HA -0.331 4.018 4.350 -0.003 0.000 0.187 94 E C 0.674 177.375 176.600 0.168 0.000 1.300 94 E CA 2.176 58.564 56.400 -0.021 0.000 2.301 94 E CB -1.452 28.239 29.700 -0.014 0.000 1.864 94 E HN 0.244 nan 8.360 nan 0.000 0.361 95 S N -1.969 113.857 115.700 0.210 0.000 2.656 95 S HA 0.611 5.079 4.470 -0.003 0.000 0.273 95 S C 0.855 175.717 174.600 0.437 0.000 1.168 95 S CA -0.444 57.927 58.200 0.285 0.000 0.817 95 S CB 1.391 64.690 63.200 0.164 0.000 1.146 95 S HN 0.384 nan 8.310 nan 0.000 0.475 96 G N 0.340 109.305 108.800 0.276 0.000 2.421 96 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.216 96 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.216 96 G C 1.219 176.303 174.900 0.306 0.000 1.171 96 G CA 1.061 46.151 45.100 -0.016 0.000 0.775 96 G HN 0.726 nan 8.290 nan 0.000 0.543 97 L N 1.423 122.760 121.223 0.190 0.000 2.012 97 L HA -0.096 4.242 4.340 -0.003 0.000 0.210 97 L C 2.229 179.219 176.870 0.200 0.000 1.073 97 L CA 2.533 57.468 54.840 0.158 0.000 0.748 97 L CB -0.951 41.154 42.059 0.077 0.000 0.891 97 L HN 0.325 nan 8.230 nan 0.000 0.431 98 N N -0.213 118.606 118.700 0.200 0.000 2.104 98 N HA -0.217 4.522 4.740 -0.003 0.000 0.190 98 N C 1.757 177.419 175.510 0.253 0.000 1.024 98 N CA 1.623 54.788 53.050 0.192 0.000 0.853 98 N CB -0.007 38.573 38.487 0.156 0.000 1.008 98 N HN 0.536 nan 8.380 nan 0.000 0.424 99 A N 1.426 124.453 122.820 0.344 0.000 1.902 99 A HA -0.116 4.203 4.320 -0.003 0.000 0.217 99 A C 2.320 180.078 177.584 0.290 0.000 1.181 99 A CA 1.194 53.405 52.037 0.289 0.000 0.623 99 A CB -0.428 18.858 19.000 0.477 0.000 0.818 99 A HN 0.289 nan 8.150 nan 0.000 0.443 100 M N -0.262 119.606 119.600 0.446 0.000 2.117 100 M HA -0.158 4.321 4.480 -0.003 0.000 0.262 100 M C 1.924 178.403 176.300 0.298 0.000 1.065 100 M CA 1.651 57.223 55.300 0.454 0.000 1.114 100 M CB -1.451 31.376 32.600 0.378 0.000 1.361 100 M HN 0.555 nan 8.290 nan 0.000 0.408 101 E N 0.013 120.346 120.200 0.222 0.000 2.110 101 E HA -0.128 4.221 4.350 -0.003 0.000 0.193 101 E C 2.047 178.741 176.600 0.158 0.000 0.988 101 E CA 1.217 57.716 56.400 0.165 0.000 0.804 101 E CB -0.146 29.633 29.700 0.132 0.000 0.745 101 E HN 0.510 nan 8.360 nan 0.000 0.458 102 A N 1.559 124.478 122.820 0.165 0.000 1.898 102 A HA -0.086 4.233 4.320 -0.003 0.000 0.216 102 A C 2.411 180.044 177.584 0.082 0.000 1.181 102 A CA 1.583 53.701 52.037 0.135 0.000 0.620 102 A CB -0.610 18.495 19.000 0.174 0.000 0.819 102 A HN 0.290 nan 8.150 nan 0.000 0.442 103 A N -0.461 122.427 122.820 0.114 0.000 1.902 103 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 103 A C 2.111 179.817 177.584 0.204 0.000 1.181 103 A CA 1.736 53.883 52.037 0.183 0.000 0.623 103 A CB -0.632 18.677 19.000 0.516 0.000 0.818 103 A HN 0.687 nan 8.150 nan 0.000 0.443 104 L N -0.495 120.851 121.223 0.206 0.000 2.012 104 L HA -0.205 4.134 4.340 -0.003 0.000 0.210 104 L C 2.421 179.366 176.870 0.126 0.000 1.073 104 L CA 2.770 57.710 54.840 0.166 0.000 0.748 104 L CB -0.824 41.322 42.059 0.144 0.000 0.891 104 L HN 0.457 nan 8.230 nan 0.000 0.431 105 Q N -0.741 119.125 119.800 0.111 0.000 2.079 105 Q HA -0.184 4.155 4.340 -0.003 0.000 0.200 105 Q C 2.129 178.183 176.000 0.091 0.000 0.974 105 Q CA 2.058 57.916 55.803 0.093 0.000 0.840 105 Q CB -0.714 28.078 28.738 0.090 0.000 0.898 105 Q HN 0.515 nan 8.270 nan 0.000 0.430 106 L N 0.604 121.874 121.223 0.078 0.000 2.079 106 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 106 L C 1.807 178.732 176.870 0.091 0.000 1.081 106 L CA 1.955 56.830 54.840 0.059 0.000 0.752 106 L CB -0.512 41.506 42.059 -0.069 0.000 0.896 106 L HN 0.171 nan 8.230 nan 0.000 0.433 107 E N 0.088 120.361 120.200 0.121 0.000 2.107 107 E HA -0.179 4.170 4.350 -0.003 0.000 0.191 107 E C 2.157 178.829 176.600 0.120 0.000 0.982 107 E CA 1.060 57.549 56.400 0.149 0.000 0.809 107 E CB -0.153 29.656 29.700 0.181 0.000 0.756 107 E HN 0.584 nan 8.360 nan 0.000 0.459 108 K N 0.497 120.958 120.400 0.102 0.000 2.283 108 K HA -0.015 4.304 4.320 -0.003 0.000 0.202 108 K C 1.752 178.398 176.600 0.076 0.000 1.048 108 K CA 0.727 57.063 56.287 0.081 0.000 0.948 108 K CB -0.054 32.489 32.500 0.071 0.000 0.742 108 K HN 0.150 nan 8.250 nan 0.000 0.458 109 N N -0.006 118.745 118.700 0.084 0.000 2.290 109 N HA -0.081 4.658 4.740 -0.003 0.000 0.179 109 N C 1.629 177.191 175.510 0.087 0.000 1.016 109 N CA 0.465 53.562 53.050 0.079 0.000 0.871 109 N CB 0.255 38.793 38.487 0.085 0.000 0.987 109 N HN -0.109 nan 8.380 nan 0.000 0.431 110 V N 1.615 121.595 119.914 0.109 0.000 2.427 110 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 110 V C 2.005 178.161 176.094 0.104 0.000 1.051 110 V CA 1.478 63.852 62.300 0.123 0.000 1.048 110 V CB -0.607 31.315 31.823 0.165 0.000 0.666 110 V HN 0.352 nan 8.190 nan 0.000 0.456 111 N N 0.411 119.170 118.700 0.097 0.000 2.106 111 N HA -0.216 4.523 4.740 -0.003 0.000 0.188 111 N C 1.875 177.420 175.510 0.059 0.000 1.029 111 N CA 1.691 54.788 53.050 0.078 0.000 0.848 111 N CB -0.284 38.245 38.487 0.071 0.000 1.007 111 N HN 0.430 nan 8.380 nan 0.000 0.423 112 Q N 0.229 120.063 119.800 0.056 0.000 2.112 112 Q HA -0.104 4.234 4.340 -0.003 0.000 0.206 112 Q C 2.057 178.083 176.000 0.043 0.000 0.987 112 Q CA 2.068 57.898 55.803 0.045 0.000 0.858 112 Q CB -1.019 27.745 28.738 0.043 0.000 0.905 112 Q HN 0.354 nan 8.270 nan 0.000 0.420 113 S N -1.235 114.495 115.700 0.049 0.000 2.387 113 S HA -0.007 4.461 4.470 -0.003 0.000 0.226 113 S C 1.778 176.402 174.600 0.041 0.000 1.026 113 S CA 0.937 59.163 58.200 0.043 0.000 0.972 113 S CB -0.218 63.012 63.200 0.049 0.000 0.814 113 S HN 0.505 nan 8.310 nan 0.000 0.477 114 L N 0.933 122.183 121.223 0.045 0.000 2.141 114 L HA -0.005 4.334 4.340 -0.003 0.000 0.209 114 L C 2.281 179.190 176.870 0.065 0.000 1.094 114 L CA 0.744 55.606 54.840 0.038 0.000 0.763 114 L CB -0.427 41.658 42.059 0.044 0.000 0.908 114 L HN 0.337 nan 8.230 nan 0.000 0.437 115 L N -0.637 120.619 121.223 0.055 0.000 2.093 115 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 115 L C 2.518 179.437 176.870 0.082 0.000 1.085 115 L CA 1.176 56.050 54.840 0.057 0.000 0.755 115 L CB -0.444 41.632 42.059 0.028 0.000 0.904 115 L HN 0.280 nan 8.230 nan 0.000 0.435 116 E N 0.076 120.311 120.200 0.058 0.000 2.106 116 E HA -0.237 4.111 4.350 -0.003 0.000 0.192 116 E C 2.143 178.772 176.600 0.049 0.000 0.984 116 E CA 0.972 57.401 56.400 0.048 0.000 0.806 116 E CB -0.148 29.570 29.700 0.031 0.000 0.750 116 E HN 0.294 nan 8.360 nan 0.000 0.458 117 L N 1.027 122.281 121.223 0.052 0.000 2.093 117 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 117 L C 2.420 179.323 176.870 0.055 0.000 1.085 117 L CA 1.710 56.573 54.840 0.038 0.000 0.755 117 L CB -0.406 41.668 42.059 0.024 0.000 0.904 117 L HN 0.180 nan 8.230 nan 0.000 0.435 118 H N 0.080 119.152 119.070 0.004 0.000 2.395 118 H HA -0.174 4.380 4.556 -0.003 0.000 0.299 118 H C 2.178 177.513 175.328 0.011 0.000 1.070 118 H CA 1.817 57.871 56.048 0.010 0.000 1.356 118 H CB 0.245 30.012 29.762 0.010 0.000 1.401 118 H HN 0.438 nan 8.280 nan 0.000 0.524 119 K N 0.504 120.989 120.400 0.142 0.000 1.991 119 K HA -0.169 4.150 4.320 -0.003 0.000 0.212 119 K C 2.395 178.998 176.600 0.005 0.000 1.049 119 K CA 1.614 57.952 56.287 0.084 0.000 0.932 119 K CB -0.376 32.165 32.500 0.069 0.000 0.717 119 K HN 0.213 nan 8.250 nan 0.000 0.441 120 L N 1.387 122.609 121.223 -0.002 0.000 2.051 120 L HA -0.191 4.147 4.340 -0.003 0.000 0.214 120 L C 2.299 179.140 176.870 -0.049 0.000 1.076 120 L CA 2.345 57.171 54.840 -0.023 0.000 0.758 120 L CB -0.915 41.131 42.059 -0.021 0.000 0.890 120 L HN 0.332 nan 8.230 nan 0.000 0.433 121 A N -1.757 121.013 122.820 -0.082 0.000 1.940 121 A HA -0.215 4.104 4.320 -0.003 0.000 0.219 121 A C 2.251 179.764 177.584 -0.118 0.000 1.176 121 A CA 2.380 54.349 52.037 -0.113 0.000 0.631 121 A CB -1.162 17.721 19.000 -0.195 0.000 0.814 121 A HN 0.570 nan 8.150 nan 0.000 0.446 122 T N -0.061 114.412 114.554 -0.135 0.000 2.896 122 T HA -0.064 4.284 4.350 -0.003 0.000 0.263 122 T C 1.299 175.979 174.700 -0.033 0.000 1.050 122 T CA 1.184 63.236 62.100 -0.080 0.000 1.140 122 T CB -0.320 68.521 68.868 -0.044 0.000 0.877 122 T HN 0.443 nan 8.240 nan 0.000 0.457 123 D N 1.252 121.637 120.400 -0.026 0.000 2.309 123 D HA -0.033 4.605 4.640 -0.003 0.000 0.212 123 D C 1.609 177.898 176.300 -0.018 0.000 0.968 123 D CA 0.840 54.831 54.000 -0.015 0.000 0.882 123 D CB 0.031 40.823 40.800 -0.012 0.000 0.918 123 D HN 0.242 nan 8.370 nan 0.000 0.503 124 K N 0.625 121.010 120.400 -0.026 0.000 2.399 124 K HA 0.089 4.408 4.320 -0.003 0.000 0.204 124 K C -0.032 176.562 176.600 -0.010 0.000 1.023 124 K CA -0.342 55.932 56.287 -0.021 0.000 1.127 124 K CB 0.198 32.679 32.500 -0.032 0.000 0.856 124 K HN 0.009 nan 8.250 nan 0.000 0.514 125 N N 2.865 121.558 118.700 -0.011 0.000 2.699 125 N HA -0.205 4.533 4.740 -0.003 0.000 0.256 125 N C -0.693 174.823 175.510 0.011 0.000 0.993 125 N CA 0.850 53.899 53.050 -0.001 0.000 0.759 125 N CB -0.657 37.833 38.487 0.005 0.000 0.906 125 N HN 0.299 nan 8.380 nan 0.000 0.541 126 D N 0.313 120.717 120.400 0.007 0.000 2.460 126 D HA 0.202 4.840 4.640 -0.003 0.000 0.268 126 D C -1.123 175.196 176.300 0.032 0.000 1.153 126 D CA -1.945 52.081 54.000 0.042 0.000 0.929 126 D CB 0.927 41.765 40.800 0.063 0.000 1.015 126 D HN 0.145 nan 8.370 nan 0.000 0.502 127 P HA -0.200 nan 4.420 nan 0.000 0.218 127 P C 1.259 178.602 177.300 0.073 0.000 1.148 127 P CA 1.069 64.194 63.100 0.042 0.000 0.822 127 P CB 0.429 32.158 31.700 0.049 0.000 0.784 128 H N 0.637 119.720 119.070 0.022 0.000 2.270 128 H HA -0.106 4.448 4.556 -0.003 0.000 0.299 128 H C 1.918 177.283 175.328 0.063 0.000 1.077 128 H CA 1.500 57.568 56.048 0.033 0.000 1.294 128 H CB -1.002 28.762 29.762 0.004 0.000 1.371 128 H HN -0.098 nan 8.280 nan 0.000 0.491 129 L N 0.013 121.225 121.223 -0.018 0.000 2.187 129 L HA -0.158 4.180 4.340 -0.003 0.000 0.213 129 L C 2.202 179.056 176.870 -0.026 0.000 1.100 129 L CA 1.445 56.262 54.840 -0.038 0.000 0.765 129 L CB -1.084 41.025 42.059 0.084 0.000 0.904 129 L HN 0.517 nan 8.230 nan 0.000 0.437 130 C N -0.626 118.636 119.300 -0.063 0.000 2.476 130 C HA -0.100 4.359 4.460 -0.003 0.000 0.278 130 C C 2.470 177.496 174.990 0.060 0.000 1.274 130 C CA 0.977 59.934 59.018 -0.102 0.000 1.713 130 C CB -0.790 26.867 27.740 -0.138 0.000 2.039 130 C HN 0.695 nan 8.230 nan 0.000 0.484 131 D N -0.595 119.810 120.400 0.008 0.000 2.149 131 D HA -0.134 4.505 4.640 -0.003 0.000 0.201 131 D C 1.854 178.101 176.300 -0.090 0.000 0.972 131 D CA 0.795 54.786 54.000 -0.015 0.000 0.835 131 D CB -0.252 40.536 40.800 -0.021 0.000 0.966 131 D HN 0.423 nan 8.370 nan 0.000 0.476 132 F N 0.776 120.561 119.950 -0.275 0.000 2.126 132 F HA -0.166 4.360 4.527 -0.003 0.000 0.299 132 F C 1.860 177.603 175.800 -0.095 0.000 1.096 132 F CA 1.168 58.988 58.000 -0.300 0.000 1.255 132 F CB -0.079 38.747 39.000 -0.291 0.000 0.997 132 F HN 0.001 nan 8.300 nan 0.000 0.479 133 I N 0.505 121.127 120.570 0.087 0.000 2.163 133 I HA -0.224 3.944 4.170 -0.003 0.000 0.240 133 I C 2.260 178.420 176.117 0.071 0.000 1.081 133 I CA 1.392 62.764 61.300 0.121 0.000 1.353 133 I CB -1.634 36.500 38.000 0.223 0.000 1.054 133 I HN 0.251 nan 8.210 nan 0.000 0.407 134 E N 0.607 120.840 120.200 0.055 0.000 2.038 134 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 134 E C 2.118 178.676 176.600 -0.071 0.000 1.000 134 E CA 2.100 58.489 56.400 -0.018 0.000 0.803 134 E CB -0.321 29.379 29.700 -0.001 0.000 0.750 134 E HN 0.428 nan 8.360 nan 0.000 0.448 135 T N -0.240 114.220 114.554 -0.156 0.000 2.857 135 T HA -0.095 4.254 4.350 -0.003 0.000 0.266 135 T C 1.390 175.999 174.700 -0.152 0.000 1.048 135 T CA 1.256 63.238 62.100 -0.197 0.000 1.139 135 T CB -0.183 68.501 68.868 -0.306 0.000 0.874 135 T HN 0.348 nan 8.240 nan 0.000 0.455 136 H N -1.855 117.041 119.070 -0.291 0.000 2.648 136 H HA 0.219 4.773 4.556 -0.002 0.000 0.265 136 H C 1.026 175.931 175.328 -0.706 0.000 0.961 136 H CA 0.291 56.033 56.048 -0.510 0.000 1.185 136 H CB 0.572 29.867 29.762 -0.779 0.000 1.449 136 H HN 0.322 nan 8.280 nan 0.000 0.523 137 Y N -0.768 119.422 120.300 -0.184 0.000 2.723 137 Y HA 0.118 4.667 4.550 -0.002 0.000 0.272 137 Y C 1.977 177.812 175.900 -0.108 0.000 1.142 137 Y CA -0.212 57.781 58.100 -0.179 0.000 1.217 137 Y CB 0.019 38.390 38.460 -0.148 0.000 1.391 137 Y HN -0.053 nan 8.280 nan 0.000 0.479 138 L N 0.420 121.683 121.223 0.067 0.000 2.012 138 L HA -0.262 4.077 4.340 -0.003 0.000 0.210 138 L C 1.945 178.809 176.870 -0.009 0.000 1.073 138 L CA 2.247 57.094 54.840 0.012 0.000 0.748 138 L CB -0.465 41.572 42.059 -0.038 0.000 0.891 138 L HN 0.295 nan 8.230 nan 0.000 0.431 139 N N -0.822 117.863 118.700 -0.025 0.000 2.300 139 N HA -0.121 4.618 4.740 -0.003 0.000 0.179 139 N C 1.892 177.392 175.510 -0.016 0.000 1.016 139 N CA 0.989 54.026 53.050 -0.022 0.000 0.876 139 N CB -0.065 38.406 38.487 -0.026 0.000 0.979 139 N HN 0.227 nan 8.380 nan 0.000 0.432 140 C N 0.398 119.677 119.300 -0.035 0.000 2.413 140 C HA -0.043 4.416 4.460 -0.003 0.000 0.276 140 C C 2.571 177.573 174.990 0.020 0.000 1.248 140 C CA 0.488 59.491 59.018 -0.026 0.000 1.742 140 C CB -0.931 26.750 27.740 -0.098 0.000 2.017 140 C HN 0.532 nan 8.230 nan 0.000 0.481 141 Q N 0.270 120.087 119.800 0.029 0.000 2.124 141 Q HA -0.100 4.239 4.340 -0.003 0.000 0.202 141 Q C 2.446 178.478 176.000 0.054 0.000 0.977 141 Q CA 1.229 57.072 55.803 0.066 0.000 0.850 141 Q CB -0.780 28.004 28.738 0.077 0.000 0.901 141 Q HN 0.593 nan 8.270 nan 0.000 0.429 142 V N 0.205 120.137 119.914 0.030 0.000 2.261 142 V HA -0.303 3.816 4.120 -0.003 0.000 0.246 142 V C 2.527 178.634 176.094 0.021 0.000 1.047 142 V CA 1.705 64.018 62.300 0.022 0.000 1.015 142 V CB -0.726 31.101 31.823 0.006 0.000 0.642 142 V HN 0.359 nan 8.190 nan 0.000 0.446 143 C N 0.188 119.498 119.300 0.017 0.000 2.413 143 C HA -0.147 4.312 4.460 -0.003 0.000 0.276 143 C C 3.073 178.079 174.990 0.026 0.000 1.248 143 C CA 0.897 59.923 59.018 0.013 0.000 1.742 143 C CB -1.402 26.345 27.740 0.011 0.000 2.017 143 C HN 0.652 nan 8.230 nan 0.000 0.481 144 A N 0.126 122.977 122.820 0.052 0.000 1.898 144 A HA -0.078 4.241 4.320 -0.003 0.000 0.216 144 A C 2.010 179.645 177.584 0.085 0.000 1.181 144 A CA 1.449 53.535 52.037 0.082 0.000 0.620 144 A CB -0.544 18.526 19.000 0.116 0.000 0.819 144 A HN 0.605 nan 8.150 nan 0.000 0.442 145 I N -0.752 119.862 120.570 0.074 0.000 2.315 145 I HA -0.216 3.952 4.170 -0.003 0.000 0.248 145 I C 2.497 178.634 176.117 0.034 0.000 1.117 145 I CA 1.673 63.016 61.300 0.071 0.000 1.404 145 I CB -0.140 37.899 38.000 0.064 0.000 1.071 145 I HN 0.254 nan 8.210 nan 0.000 0.419 146 K N 0.960 121.366 120.400 0.010 0.000 2.026 146 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 146 K C 2.168 178.722 176.600 -0.077 0.000 1.048 146 K CA 1.812 58.086 56.287 -0.022 0.000 0.929 146 K CB -0.785 31.703 32.500 -0.020 0.000 0.713 146 K HN 0.262 nan 8.250 nan 0.000 0.439 147 C N 0.379 119.623 119.300 -0.095 0.000 2.398 147 C HA -0.087 4.371 4.460 -0.003 0.000 0.276 147 C C 2.575 177.292 174.990 -0.456 0.000 1.222 147 C CA 0.958 59.818 59.018 -0.263 0.000 1.746 147 C CB -1.027 26.646 27.740 -0.112 0.000 2.039 147 C HN 0.501 nan 8.230 nan 0.000 0.470 148 L N 0.510 121.671 121.223 -0.104 0.000 2.083 148 L HA -0.042 4.296 4.340 -0.003 0.000 0.209 148 L C 2.794 179.678 176.870 0.023 0.000 1.083 148 L CA 1.691 56.566 54.840 0.059 0.000 0.752 148 L CB -1.068 41.116 42.059 0.208 0.000 0.899 148 L HN 0.520 nan 8.230 nan 0.000 0.433 149 G N -0.338 108.458 108.800 -0.005 0.000 2.418 149 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.217 149 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.217 149 G C 1.115 176.005 174.900 -0.017 0.000 1.158 149 G CA 0.920 46.024 45.100 0.008 0.000 0.771 149 G HN 0.294 nan 8.290 nan 0.000 0.545 150 D N 0.332 120.681 120.400 -0.086 0.000 2.092 150 D HA -0.097 4.542 4.640 -0.003 0.000 0.193 150 D C 2.273 178.590 176.300 0.028 0.000 0.994 150 D CA 1.034 54.995 54.000 -0.066 0.000 0.828 150 D CB -0.523 40.192 40.800 -0.141 0.000 0.963 150 D HN 0.302 nan 8.370 nan 0.000 0.450 151 H N 0.200 119.309 119.070 0.066 0.000 2.352 151 H HA -0.053 4.501 4.556 -0.003 0.000 0.299 151 H C 2.433 177.673 175.328 -0.147 0.000 1.097 151 H CA 0.557 56.634 56.048 0.049 0.000 1.311 151 H CB -0.731 29.089 29.762 0.098 0.000 1.377 151 H HN 0.035 nan 8.280 nan 0.000 0.504 152 V N 0.639 120.596 119.914 0.071 0.000 2.358 152 V HA -0.228 3.891 4.120 -0.003 0.000 0.246 152 V C 2.408 178.491 176.094 -0.018 0.000 1.047 152 V CA 2.187 64.498 62.300 0.019 0.000 1.035 152 V CB -0.703 31.159 31.823 0.065 0.000 0.658 152 V HN 0.476 nan 8.190 nan 0.000 0.452 153 T N 0.187 114.742 114.554 0.002 0.000 2.720 153 T HA -0.184 4.165 4.350 -0.003 0.000 0.268 153 T C 1.826 176.520 174.700 -0.011 0.000 1.037 153 T CA 1.644 63.745 62.100 0.002 0.000 1.144 153 T CB -0.372 68.503 68.868 0.012 0.000 0.864 153 T HN 0.467 nan 8.240 nan 0.000 0.444 154 N N 1.189 119.882 118.700 -0.011 0.000 2.058 154 N HA -0.004 4.734 4.740 -0.003 0.000 0.191 154 N C 2.009 177.459 175.510 -0.101 0.000 1.037 154 N CA 1.019 54.067 53.050 -0.004 0.000 0.848 154 N CB -0.454 38.114 38.487 0.134 0.000 1.021 154 N HN 0.324 nan 8.380 nan 0.000 0.422 155 L N 1.152 122.201 121.223 -0.290 0.000 2.012 155 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 155 L C 2.685 179.502 176.870 -0.088 0.000 1.073 155 L CA 1.306 55.984 54.840 -0.270 0.000 0.748 155 L CB -0.343 41.514 42.059 -0.337 0.000 0.891 155 L HN 0.131 nan 8.230 nan 0.000 0.431 156 R N 0.062 120.528 120.500 -0.056 0.000 2.073 156 R HA -0.155 4.183 4.340 -0.003 0.000 0.234 156 R C 2.271 178.570 176.300 -0.002 0.000 1.134 156 R CA 1.378 57.470 56.100 -0.013 0.000 0.952 156 R CB -0.192 30.107 30.300 -0.001 0.000 0.850 156 R HN 0.302 nan 8.270 nan 0.000 0.433 157 K N -0.059 120.340 120.400 -0.002 0.000 2.362 157 K HA -0.066 4.252 4.320 -0.003 0.000 0.200 157 K C 1.835 178.447 176.600 0.019 0.000 1.046 157 K CA 0.970 57.264 56.287 0.011 0.000 0.952 157 K CB 0.069 32.577 32.500 0.015 0.000 0.753 157 K HN 0.238 nan 8.250 nan 0.000 0.466 158 M N -1.278 118.333 119.600 0.018 0.000 2.476 158 M HA 0.030 4.508 4.480 -0.003 0.000 0.262 158 M C 1.055 177.380 176.300 0.041 0.000 1.111 158 M CA 0.912 56.237 55.300 0.040 0.000 1.127 158 M CB 0.836 33.473 32.600 0.061 0.000 1.376 158 M HN 0.392 nan 8.290 nan 0.000 0.465 159 G N -0.034 108.783 108.800 0.028 0.000 2.227 159 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.168 159 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.168 159 G C 0.123 175.042 174.900 0.033 0.000 1.006 159 G CA -0.232 44.888 45.100 0.032 0.000 0.684 159 G HN 0.598 nan 8.290 nan 0.000 0.489 160 A N 0.978 123.815 122.820 0.027 0.000 2.425 160 A HA 0.674 4.993 4.320 -0.003 0.000 0.242 160 A C -0.399 177.204 177.584 0.031 0.000 1.077 160 A CA -0.239 51.817 52.037 0.032 0.000 0.781 160 A CB 0.603 19.613 19.000 0.018 0.000 1.020 160 A HN 0.136 nan 8.150 nan 0.000 0.494 161 P HA 0.056 nan 4.420 nan 0.000 0.267 161 P C 0.411 177.739 177.300 0.046 0.000 1.289 161 P CA 0.145 63.275 63.100 0.050 0.000 0.866 161 P CB 0.526 32.263 31.700 0.060 0.000 1.309 162 E N 0.967 121.190 120.200 0.038 0.000 2.023 162 E HA -0.113 4.236 4.350 -0.003 0.000 0.196 162 E C 1.001 177.623 176.600 0.037 0.000 1.003 162 E CA 0.968 57.388 56.400 0.033 0.000 0.809 162 E CB -1.435 28.281 29.700 0.027 0.000 0.755 162 E HN 0.129 nan 8.360 nan 0.000 0.449 163 S N 0.698 116.423 115.700 0.041 0.000 2.465 163 S HA 0.275 4.744 4.470 -0.003 0.000 0.280 163 S C 1.139 175.777 174.600 0.062 0.000 1.232 163 S CA 0.119 58.347 58.200 0.047 0.000 1.066 163 S CB 0.725 63.956 63.200 0.051 0.000 0.929 163 S HN 0.315 nan 8.310 nan 0.000 0.494 164 G N 4.590 113.423 108.800 0.055 0.000 2.421 164 G HA2 -0.093 3.866 3.960 -0.003 0.000 0.217 164 G HA3 -0.093 3.866 3.960 -0.003 0.000 0.217 164 G C 1.203 176.163 174.900 0.100 0.000 1.143 164 G CA 0.560 45.701 45.100 0.069 0.000 0.784 164 G HN 0.685 nan 8.290 nan 0.000 0.541 165 L N 1.484 122.751 121.223 0.073 0.000 2.083 165 L HA 0.126 4.465 4.340 -0.003 0.000 0.209 165 L C 2.935 179.916 176.870 0.185 0.000 1.083 165 L CA 2.029 56.926 54.840 0.094 0.000 0.752 165 L CB -0.669 41.422 42.059 0.053 0.000 0.899 165 L HN 0.215 nan 8.230 nan 0.000 0.433 166 A N -0.576 122.333 122.820 0.149 0.000 1.858 166 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 166 A C 2.162 179.881 177.584 0.225 0.000 1.190 166 A CA 1.842 53.977 52.037 0.164 0.000 0.617 166 A CB -0.703 18.361 19.000 0.106 0.000 0.827 166 A HN 0.605 nan 8.150 nan 0.000 0.443 167 E N -1.735 118.590 120.200 0.209 0.000 2.153 167 E HA -0.208 4.141 4.350 -0.003 0.000 0.194 167 E C 1.838 178.650 176.600 0.352 0.000 0.988 167 E CA 1.358 57.920 56.400 0.270 0.000 0.811 167 E CB -0.307 29.473 29.700 0.134 0.000 0.746 167 E HN 0.805 nan 8.360 nan 0.000 0.466 168 Y N 1.578 121.973 120.300 0.159 0.000 2.114 168 Y HA -0.197 4.352 4.550 -0.002 0.000 0.284 168 Y C 2.015 177.979 175.900 0.106 0.000 1.143 168 Y CA 1.475 59.647 58.100 0.120 0.000 1.135 168 Y CB -0.197 38.304 38.460 0.068 0.000 0.980 168 Y HN -0.083 nan 8.280 nan 0.000 0.499 169 L N -1.081 120.304 121.223 0.270 0.000 2.201 169 L HA -0.175 4.164 4.340 -0.003 0.000 0.212 169 L C 2.180 179.126 176.870 0.127 0.000 1.105 169 L CA 1.160 56.102 54.840 0.171 0.000 0.775 169 L CB -0.606 41.646 42.059 0.321 0.000 0.913 169 L HN 0.297 nan 8.230 nan 0.000 0.440 170 F N 1.107 121.078 119.950 0.035 0.000 2.293 170 F HA -0.165 4.361 4.527 -0.002 0.000 0.297 170 F C 2.117 177.798 175.800 -0.198 0.000 1.089 170 F CA 1.529 59.506 58.000 -0.038 0.000 1.377 170 F CB -0.062 38.947 39.000 0.014 0.000 1.051 170 F HN 0.120 nan 8.300 nan 0.000 0.511 171 D N -0.167 120.206 120.400 -0.044 0.000 2.144 171 D HA -0.180 4.459 4.640 -0.003 0.000 0.199 171 D C 2.051 178.097 176.300 -0.424 0.000 0.984 171 D CA 1.341 55.203 54.000 -0.229 0.000 0.834 171 D CB 0.088 40.898 40.800 0.016 0.000 0.955 171 D HN 0.033 nan 8.370 nan 0.000 0.465 172 K N -0.493 119.631 120.400 -0.459 0.000 2.044 172 K HA -0.028 4.290 4.320 -0.003 0.000 0.204 172 K C 2.195 178.497 176.600 -0.497 0.000 1.045 172 K CA 0.916 56.887 56.287 -0.527 0.000 0.951 172 K CB -0.512 31.583 32.500 -0.676 0.000 0.738 172 K HN 0.425 nan 8.250 nan 0.000 0.443 173 H N 0.015 118.908 119.070 -0.296 0.000 2.482 173 H HA 0.071 4.625 4.556 -0.003 0.000 0.286 173 H C 1.515 176.609 175.328 -0.390 0.000 1.017 173 H CA 1.150 57.035 56.048 -0.271 0.000 1.322 173 H CB 0.400 30.062 29.762 -0.166 0.000 1.426 173 H HN 0.133 nan 8.280 nan 0.000 0.546 174 T N 0.299 114.516 114.554 -0.562 0.000 3.046 174 T HA 0.163 4.511 4.350 -0.003 0.000 0.242 174 T C 1.997 176.222 174.700 -0.792 0.000 1.018 174 T CA 0.017 61.653 62.100 -0.773 0.000 1.131 174 T CB 0.287 68.287 68.868 -1.446 0.000 0.904 174 T HN 0.103 nan 8.240 nan 0.000 0.459 175 L N 0.956 121.622 121.223 -0.928 0.000 2.592 175 L HA 0.378 4.717 4.340 -0.003 0.000 0.227 175 L C 1.262 177.831 176.870 -0.502 0.000 1.127 175 L CA -0.394 53.973 54.840 -0.787 0.000 0.884 175 L CB -0.106 41.358 42.059 -0.990 0.000 1.065 175 L HN 0.177 nan 8.230 nan 0.000 0.457 176 G N 0.000 108.545 108.800 -0.425 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 176 G CA 0.000 44.915 45.100 -0.308 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925