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_F 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 0.000 174.709 174.700 0.016 0.000 1.109 5 T CA 0.000 62.115 62.100 0.026 0.000 1.349 5 T CB 0.000 68.882 68.868 0.023 0.000 0.612 6 S N 2.081 117.790 115.700 0.015 0.000 2.537 6 S HA 0.071 4.539 4.470 -0.003 0.000 0.286 6 S C 1.779 176.374 174.600 -0.008 0.000 1.299 6 S CA 0.293 58.491 58.200 -0.003 0.000 1.067 6 S CB 0.593 63.785 63.200 -0.014 0.000 0.864 6 S HN 0.912 nan 8.310 nan 0.000 0.494 7 Q N 3.495 123.287 119.800 -0.013 0.000 2.368 7 Q HA -0.113 4.225 4.340 -0.003 0.000 0.210 7 Q C 1.264 177.250 176.000 -0.023 0.000 0.982 7 Q CA 1.870 57.664 55.803 -0.015 0.000 0.884 7 Q CB -0.509 28.220 28.738 -0.015 0.000 0.933 7 Q HN 0.698 nan 8.270 nan 0.000 0.460 8 V N -2.801 117.092 119.914 -0.035 0.000 3.643 8 V HA 0.243 4.360 4.120 -0.003 0.000 0.280 8 V C 1.035 177.093 176.094 -0.060 0.000 1.351 8 V CA -0.349 61.920 62.300 -0.053 0.000 1.073 8 V CB -0.362 31.417 31.823 -0.072 0.000 0.863 8 V HN 0.172 nan 8.190 nan 0.000 0.436 9 R N 2.003 122.481 120.500 -0.037 0.000 2.570 9 R HA 0.267 4.605 4.340 -0.003 0.000 0.277 9 R C -0.211 176.091 176.300 0.002 0.000 1.039 9 R CA 0.510 56.604 56.100 -0.011 0.000 1.065 9 R CB 0.206 30.530 30.300 0.039 0.000 0.964 9 R HN 0.751 nan 8.270 nan 0.000 0.428 10 Q N 3.615 123.425 119.800 0.016 0.000 2.476 10 Q HA 0.043 4.381 4.340 -0.003 0.000 0.236 10 Q C -0.963 175.063 176.000 0.044 0.000 0.844 10 Q CA -0.294 55.519 55.803 0.017 0.000 0.972 10 Q CB 0.656 29.384 28.738 -0.016 0.000 1.498 10 Q HN 0.835 nan 8.270 nan 0.000 0.454 11 N N 2.016 120.750 118.700 0.057 0.000 2.878 11 N HA -0.265 4.473 4.740 -0.003 0.000 0.247 11 N C -1.916 173.663 175.510 0.116 0.000 1.021 11 N CA 1.273 54.360 53.050 0.062 0.000 0.873 11 N CB -1.091 37.424 38.487 0.047 0.000 1.128 11 N HN 0.624 nan 8.380 nan 0.000 0.571 12 Y N 1.954 122.239 120.300 -0.026 0.000 2.518 12 Y HA 0.353 4.901 4.550 -0.003 0.000 0.344 12 Y C 0.278 176.168 175.900 -0.018 0.000 0.982 12 Y CA -1.274 56.811 58.100 -0.025 0.000 1.234 12 Y CB 0.077 38.515 38.460 -0.036 0.000 1.114 12 Y HN 0.115 nan 8.280 nan 0.000 0.515 13 D N 3.818 124.062 120.400 -0.261 0.000 2.399 13 D HA -0.049 4.588 4.640 -0.003 0.000 0.241 13 D C 0.798 176.890 176.300 -0.347 0.000 1.133 13 D CA 0.116 53.974 54.000 -0.237 0.000 0.890 13 D CB 1.282 41.980 40.800 -0.171 0.000 1.201 13 D HN 0.835 nan 8.370 nan 0.000 0.432 14 Q N 1.916 121.603 119.800 -0.187 0.000 2.224 14 Q HA -0.137 4.201 4.340 -0.003 0.000 0.203 14 Q C 0.935 176.846 176.000 -0.149 0.000 0.970 14 Q CA 1.007 56.722 55.803 -0.147 0.000 0.865 14 Q CB 0.203 28.900 28.738 -0.068 0.000 0.922 14 Q HN 0.413 nan 8.270 nan 0.000 0.445 15 D N 0.868 121.182 120.400 -0.143 0.000 2.117 15 D HA -0.060 4.578 4.640 -0.003 0.000 0.198 15 D C 1.940 178.152 176.300 -0.148 0.000 0.982 15 D CA 1.307 55.239 54.000 -0.114 0.000 0.828 15 D CB 0.078 40.825 40.800 -0.089 0.000 0.967 15 D HN 0.251 nan 8.370 nan 0.000 0.464 16 S N 0.699 116.257 115.700 -0.236 0.000 2.356 16 S HA -0.191 4.277 4.470 -0.003 0.000 0.223 16 S C 1.844 176.265 174.600 -0.298 0.000 1.032 16 S CA 1.045 59.072 58.200 -0.288 0.000 1.005 16 S CB -0.182 62.752 63.200 -0.443 0.000 0.867 16 S HN 0.374 nan 8.310 nan 0.000 0.449 17 E N 1.275 121.218 120.200 -0.428 0.000 2.085 17 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 17 E C 2.107 178.700 176.600 -0.011 0.000 0.994 17 E CA 1.172 57.472 56.400 -0.167 0.000 0.801 17 E CB -0.263 29.388 29.700 -0.083 0.000 0.743 17 E HN 0.489 nan 8.360 nan 0.000 0.453 18 A N 1.099 123.897 122.820 -0.037 0.000 1.898 18 A HA -0.030 4.287 4.320 -0.003 0.000 0.216 18 A C 2.413 179.996 177.584 -0.001 0.000 1.181 18 A CA 1.645 53.683 52.037 0.001 0.000 0.620 18 A CB -0.761 18.226 19.000 -0.022 0.000 0.819 18 A HN 0.425 nan 8.150 nan 0.000 0.442 19 A N 0.104 122.907 122.820 -0.028 0.000 1.908 19 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 19 A C 2.139 179.722 177.584 -0.000 0.000 1.181 19 A CA 1.669 53.694 52.037 -0.019 0.000 0.627 19 A CB -0.620 18.358 19.000 -0.036 0.000 0.818 19 A HN 0.512 nan 8.150 nan 0.000 0.445 20 I N -0.452 120.123 120.570 0.009 0.000 2.163 20 I HA -0.286 3.881 4.170 -0.003 0.000 0.240 20 I C 2.313 178.456 176.117 0.044 0.000 1.081 20 I CA 1.677 62.991 61.300 0.025 0.000 1.353 20 I CB -0.642 37.391 38.000 0.055 0.000 1.054 20 I HN 0.457 nan 8.210 nan 0.000 0.407 21 N N 0.354 119.094 118.700 0.066 0.000 2.137 21 N HA -0.268 4.470 4.740 -0.003 0.000 0.190 21 N C 2.053 177.603 175.510 0.067 0.000 1.017 21 N CA 1.019 54.120 53.050 0.083 0.000 0.859 21 N CB -0.145 38.417 38.487 0.125 0.000 1.002 21 N HN 0.272 nan 8.380 nan 0.000 0.428 22 R N 1.325 121.853 120.500 0.047 0.000 2.083 22 R HA -0.210 4.128 4.340 -0.003 0.000 0.237 22 R C 2.140 178.464 176.300 0.041 0.000 1.137 22 R CA 1.699 57.819 56.100 0.034 0.000 0.951 22 R CB -0.183 30.126 30.300 0.016 0.000 0.851 22 R HN 0.199 nan 8.270 nan 0.000 0.434 23 Q N 0.768 120.590 119.800 0.036 0.000 2.167 23 Q HA -0.045 4.293 4.340 -0.003 0.000 0.202 23 Q C 1.969 178.015 176.000 0.077 0.000 0.970 23 Q CA 1.543 57.371 55.803 0.042 0.000 0.855 23 Q CB -0.130 28.607 28.738 -0.001 0.000 0.911 23 Q HN 0.521 nan 8.270 nan 0.000 0.438 24 I N 0.668 121.284 120.570 0.077 0.000 2.454 24 I HA -0.222 3.946 4.170 -0.003 0.000 0.254 24 I C 2.253 178.436 176.117 0.109 0.000 1.156 24 I CA 0.999 62.359 61.300 0.101 0.000 1.433 24 I CB -0.444 37.608 38.000 0.087 0.000 1.082 24 I HN 0.375 nan 8.210 nan 0.000 0.432 25 N N 1.311 120.069 118.700 0.097 0.000 2.251 25 N HA -0.121 4.617 4.740 -0.003 0.000 0.181 25 N C 1.995 177.592 175.510 0.145 0.000 1.019 25 N CA 0.804 53.917 53.050 0.105 0.000 0.862 25 N CB 0.087 38.619 38.487 0.075 0.000 0.992 25 N HN 0.194 nan 8.380 nan 0.000 0.429 26 L N 2.383 123.682 121.223 0.127 0.000 2.042 26 L HA -0.085 4.253 4.340 -0.003 0.000 0.210 26 L C 2.148 179.158 176.870 0.233 0.000 1.076 26 L CA 1.723 56.663 54.840 0.166 0.000 0.749 26 L CB -0.665 41.463 42.059 0.115 0.000 0.893 26 L HN 0.091 nan 8.230 nan 0.000 0.432 27 E N -0.275 120.045 120.200 0.200 0.000 2.051 27 E HA -0.205 4.142 4.350 -0.003 0.000 0.192 27 E C 2.335 179.050 176.600 0.191 0.000 0.991 27 E CA 1.549 58.081 56.400 0.219 0.000 0.799 27 E CB -0.463 29.385 29.700 0.246 0.000 0.748 27 E HN 0.529 nan 8.360 nan 0.000 0.449 28 L N 0.190 121.514 121.223 0.170 0.000 2.079 28 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 28 L C 2.610 179.581 176.870 0.169 0.000 1.081 28 L CA 1.277 56.197 54.840 0.132 0.000 0.752 28 L CB -0.557 41.562 42.059 0.101 0.000 0.896 28 L HN 0.141 nan 8.230 nan 0.000 0.433 29 Y N 0.859 121.222 120.300 0.104 0.000 2.089 29 Y HA -0.316 4.232 4.550 -0.003 0.000 0.282 29 Y C 2.532 178.509 175.900 0.129 0.000 1.139 29 Y CA 1.404 59.585 58.100 0.135 0.000 1.123 29 Y CB -0.543 37.977 38.460 0.099 0.000 0.980 29 Y HN 0.095 nan 8.280 nan 0.000 0.493 30 A N -0.675 122.161 122.820 0.026 0.000 1.917 30 A HA -0.284 4.034 4.320 -0.003 0.000 0.219 30 A C 2.540 180.075 177.584 -0.082 0.000 1.182 30 A CA 2.358 54.317 52.037 -0.130 0.000 0.633 30 A CB -1.575 17.448 19.000 0.039 0.000 0.819 30 A HN 0.573 nan 8.150 nan 0.000 0.448 31 S N -2.086 113.660 115.700 0.077 0.000 2.370 31 S HA -0.209 4.259 4.470 -0.003 0.000 0.226 31 S C 1.956 176.641 174.600 0.142 0.000 1.033 31 S CA 1.709 59.987 58.200 0.130 0.000 1.011 31 S CB -0.529 62.718 63.200 0.078 0.000 0.852 31 S HN 0.614 nan 8.310 nan 0.000 0.457 32 Y N 2.122 122.368 120.300 -0.091 0.000 2.200 32 Y HA -0.004 4.543 4.550 -0.004 0.000 0.290 32 Y C 2.377 178.199 175.900 -0.130 0.000 1.137 32 Y CA 0.827 58.870 58.100 -0.095 0.000 1.163 32 Y CB -0.912 37.487 38.460 -0.101 0.000 0.988 32 Y HN 0.138 nan 8.280 nan 0.000 0.518 33 V N -0.786 118.974 119.914 -0.257 0.000 2.295 33 V HA -0.364 3.754 4.120 -0.003 0.000 0.246 33 V C 2.121 178.054 176.094 -0.270 0.000 1.049 33 V CA 2.184 64.271 62.300 -0.354 0.000 1.024 33 V CB -1.129 30.374 31.823 -0.534 0.000 0.648 33 V HN 0.413 nan 8.190 nan 0.000 0.447 34 Y N -0.845 119.336 120.300 -0.200 0.000 2.256 34 Y HA -0.257 4.291 4.550 -0.003 0.000 0.288 34 Y C 2.366 178.245 175.900 -0.036 0.000 1.155 34 Y CA 1.205 59.210 58.100 -0.157 0.000 1.203 34 Y CB -0.060 38.377 38.460 -0.037 0.000 0.980 34 Y HN 0.249 nan 8.280 nan 0.000 0.530 35 L N -0.597 120.745 121.223 0.199 0.000 2.027 35 L HA -0.184 4.154 4.340 -0.003 0.000 0.206 35 L C 2.617 179.650 176.870 0.271 0.000 1.074 35 L CA 2.004 57.002 54.840 0.263 0.000 0.745 35 L CB -1.112 41.111 42.059 0.273 0.000 0.898 35 L HN 0.111 nan 8.230 nan 0.000 0.433 36 S N -0.662 115.110 115.700 0.121 0.000 2.365 36 S HA -0.293 4.175 4.470 -0.003 0.000 0.225 36 S C 2.076 176.802 174.600 0.211 0.000 1.039 36 S CA 2.103 60.400 58.200 0.162 0.000 1.033 36 S CB -0.326 62.948 63.200 0.123 0.000 0.887 36 S HN 0.526 nan 8.310 nan 0.000 0.447 37 M N 0.780 120.290 119.600 -0.150 0.000 2.080 37 M HA -0.096 4.381 4.480 -0.003 0.000 0.260 37 M C 2.614 179.055 176.300 0.235 0.000 1.068 37 M CA 1.718 56.760 55.300 -0.429 0.000 1.109 37 M CB -0.812 31.171 32.600 -1.030 0.000 1.342 37 M HN 0.500 nan 8.290 nan 0.000 0.405 38 S N 0.096 115.989 115.700 0.321 0.000 2.392 38 S HA -0.218 4.250 4.470 -0.003 0.000 0.225 38 S C 1.685 176.426 174.600 0.235 0.000 1.041 38 S CA 1.696 60.122 58.200 0.378 0.000 1.100 38 S CB -0.526 62.793 63.200 0.199 0.000 1.029 38 S HN 0.482 nan 8.310 nan 0.000 0.424 39 Y N 0.247 120.708 120.300 0.269 0.000 2.651 39 Y HA -0.004 4.544 4.550 -0.004 0.000 0.296 39 Y C 1.998 178.007 175.900 0.181 0.000 1.150 39 Y CA 0.888 59.111 58.100 0.206 0.000 1.348 39 Y CB -0.605 37.950 38.460 0.159 0.000 0.983 39 Y HN 0.557 nan 8.280 nan 0.000 0.555 40 Y N -0.903 119.496 120.300 0.166 0.000 2.243 40 Y HA -0.158 4.389 4.550 -0.004 0.000 0.293 40 Y C 1.427 177.247 175.900 -0.134 0.000 1.124 40 Y CA 1.116 59.214 58.100 -0.004 0.000 1.159 40 Y CB -0.799 37.619 38.460 -0.070 0.000 1.008 40 Y HN 0.058 nan 8.280 nan 0.000 0.527 41 F N 0.234 120.193 119.950 0.015 0.000 2.699 41 F HA -0.004 4.521 4.527 -0.003 0.000 0.298 41 F C 1.715 177.474 175.800 -0.067 0.000 1.154 41 F CA 1.210 59.165 58.000 -0.075 0.000 1.457 41 F CB -0.223 38.878 39.000 0.169 0.000 1.106 41 F HN 0.136 nan 8.300 nan 0.000 0.585 42 D N -0.051 120.393 120.400 0.073 0.000 2.349 42 D HA 0.002 4.640 4.640 -0.003 0.000 0.215 42 D C 0.674 176.991 176.300 0.028 0.000 1.016 42 D CA 0.094 54.128 54.000 0.056 0.000 0.870 42 D CB 0.212 41.042 40.800 0.050 0.000 0.917 42 D HN 0.051 nan 8.370 nan 0.000 0.524 43 R N 0.900 121.365 120.500 -0.058 0.000 2.543 43 R HA 0.067 4.405 4.340 -0.003 0.000 0.277 43 R C 1.251 177.521 176.300 -0.050 0.000 1.074 43 R CA 0.333 56.393 56.100 -0.066 0.000 1.076 43 R CB 0.572 30.773 30.300 -0.166 0.000 0.993 43 R HN 0.273 nan 8.270 nan 0.000 0.459 44 D N 1.972 122.363 120.400 -0.015 0.000 2.309 44 D HA -0.177 4.460 4.640 -0.003 0.000 0.212 44 D C 0.254 176.545 176.300 -0.015 0.000 0.968 44 D CA 1.181 55.179 54.000 -0.003 0.000 0.882 44 D CB 0.016 40.821 40.800 0.009 0.000 0.918 44 D HN 0.605 nan 8.370 nan 0.000 0.503 45 D N -0.008 120.368 120.400 -0.040 0.000 2.360 45 D HA 0.003 4.641 4.640 -0.003 0.000 0.210 45 D C 1.807 178.067 176.300 -0.066 0.000 1.047 45 D CA -0.118 53.859 54.000 -0.039 0.000 0.854 45 D CB 0.277 41.059 40.800 -0.030 0.000 0.936 45 D HN 0.243 nan 8.370 nan 0.000 0.514 46 V N 0.332 120.172 119.914 -0.122 0.000 2.854 46 V HA 0.355 4.473 4.120 -0.003 0.000 0.236 46 V C 0.942 177.025 176.094 -0.018 0.000 1.157 46 V CA 0.244 62.453 62.300 -0.152 0.000 1.187 46 V CB -0.602 30.934 31.823 -0.477 0.000 0.949 46 V HN 0.346 nan 8.190 nan 0.000 0.488 47 A N 1.164 123.981 122.820 -0.005 0.000 1.938 47 A HA -0.196 4.122 4.320 -0.003 0.000 0.256 47 A C -0.076 177.580 177.584 0.120 0.000 1.315 47 A CA 0.969 53.043 52.037 0.061 0.000 0.744 47 A CB -1.636 17.398 19.000 0.057 0.000 1.186 47 A HN 0.513 nan 8.150 nan 0.000 0.294 48 L N 2.148 123.472 121.223 0.168 0.000 2.511 48 L HA 0.158 4.496 4.340 -0.003 0.000 0.252 48 L C 1.303 178.283 176.870 0.183 0.000 1.542 48 L CA -0.923 54.035 54.840 0.196 0.000 0.822 48 L CB 0.647 42.835 42.059 0.215 0.000 1.050 48 L HN 0.520 nan 8.230 nan 0.000 0.516 49 K N 0.582 121.041 120.400 0.099 0.000 2.044 49 K HA -0.251 4.067 4.320 -0.003 0.000 0.224 49 K C 1.398 178.003 176.600 0.009 0.000 1.056 49 K CA 1.892 58.206 56.287 0.046 0.000 0.962 49 K CB -0.285 32.217 32.500 0.003 0.000 0.730 49 K HN 0.510 nan 8.250 nan 0.000 0.453 50 N N 0.020 118.689 118.700 -0.051 0.000 2.205 50 N HA -0.142 4.596 4.740 -0.003 0.000 0.186 50 N C 2.025 177.393 175.510 -0.237 0.000 1.015 50 N CA 1.102 54.051 53.050 -0.169 0.000 0.862 50 N CB -0.392 37.930 38.487 -0.276 0.000 0.986 50 N HN 0.164 nan 8.380 nan 0.000 0.429 51 F N 1.534 121.305 119.950 -0.299 0.000 2.113 51 F HA -0.084 4.441 4.527 -0.003 0.000 0.297 51 F C 2.499 178.139 175.800 -0.267 0.000 1.103 51 F CA 1.141 58.831 58.000 -0.517 0.000 1.248 51 F CB -0.567 37.867 39.000 -0.944 0.000 0.999 51 F HN 0.007 nan 8.300 nan 0.000 0.475 52 A N 0.073 122.999 122.820 0.175 0.000 1.883 52 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 52 A C 2.288 179.916 177.584 0.074 0.000 1.186 52 A CA 2.055 54.232 52.037 0.233 0.000 0.624 52 A CB -0.869 18.223 19.000 0.153 0.000 0.822 52 A HN 0.360 nan 8.150 nan 0.000 0.444 53 K N -1.706 118.691 120.400 -0.005 0.000 2.063 53 K HA -0.244 4.074 4.320 -0.003 0.000 0.208 53 K C 1.960 178.536 176.600 -0.039 0.000 1.048 53 K CA 1.983 58.248 56.287 -0.037 0.000 0.928 53 K CB -0.477 31.981 32.500 -0.070 0.000 0.713 53 K HN 0.498 nan 8.250 nan 0.000 0.442 54 Y N 0.764 120.897 120.300 -0.278 0.000 2.070 54 Y HA -0.233 4.315 4.550 -0.004 0.000 0.280 54 Y C 1.874 177.601 175.900 -0.290 0.000 1.148 54 Y CA 2.156 60.010 58.100 -0.411 0.000 1.125 54 Y CB -0.760 37.246 38.460 -0.758 0.000 0.975 54 Y HN 0.053 nan 8.280 nan 0.000 0.492 55 F N -1.019 118.874 119.950 -0.095 0.000 2.269 55 F HA -0.208 4.317 4.527 -0.003 0.000 0.301 55 F C 2.170 177.896 175.800 -0.124 0.000 1.082 55 F CA 0.522 58.415 58.000 -0.178 0.000 1.360 55 F CB -0.323 38.743 39.000 0.110 0.000 1.041 55 F HN 0.206 nan 8.300 nan 0.000 0.512 56 L N -0.234 121.072 121.223 0.137 0.000 2.093 56 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 56 L C 2.500 179.503 176.870 0.223 0.000 1.085 56 L CA 1.867 56.819 54.840 0.188 0.000 0.755 56 L CB -1.155 40.991 42.059 0.145 0.000 0.904 56 L HN 0.179 nan 8.230 nan 0.000 0.435 57 H N -1.074 117.959 119.070 -0.063 0.000 2.389 57 H HA -0.104 4.449 4.556 -0.004 0.000 0.299 57 H C 1.871 177.088 175.328 -0.185 0.000 1.081 57 H CA 1.485 57.456 56.048 -0.128 0.000 1.345 57 H CB 0.390 30.011 29.762 -0.235 0.000 1.393 57 H HN 0.378 nan 8.280 nan 0.000 0.520 58 Q N 0.245 119.913 119.800 -0.220 0.000 2.119 58 Q HA -0.098 4.240 4.340 -0.003 0.000 0.201 58 Q C 2.575 178.415 176.000 -0.267 0.000 0.972 58 Q CA 1.136 56.672 55.803 -0.445 0.000 0.847 58 Q CB -0.541 27.503 28.738 -1.156 0.000 0.903 58 Q HN 0.354 nan 8.270 nan 0.000 0.433 59 S N -0.316 115.324 115.700 -0.100 0.000 2.370 59 S HA -0.190 4.278 4.470 -0.003 0.000 0.226 59 S C 1.641 176.193 174.600 -0.080 0.000 1.033 59 S CA 1.363 59.587 58.200 0.040 0.000 1.011 59 S CB -0.089 63.158 63.200 0.078 0.000 0.852 59 S HN 0.480 nan 8.310 nan 0.000 0.457 60 H N 0.648 119.645 119.070 -0.122 0.000 2.428 60 H HA 0.139 4.693 4.556 -0.003 0.000 0.296 60 H C 2.230 177.420 175.328 -0.230 0.000 1.062 60 H CA 1.501 57.451 56.048 -0.163 0.000 1.350 60 H CB -0.085 29.541 29.762 -0.226 0.000 1.403 60 H HN 0.539 nan 8.280 nan 0.000 0.533 61 E N 0.716 120.794 120.200 -0.203 0.000 2.028 61 E HA -0.182 4.166 4.350 -0.003 0.000 0.191 61 E C 1.618 177.957 176.600 -0.435 0.000 0.988 61 E CA 0.895 57.106 56.400 -0.314 0.000 0.799 61 E CB 0.253 29.781 29.700 -0.286 0.000 0.755 61 E HN 0.398 nan 8.360 nan 0.000 0.447 62 E N 0.795 120.832 120.200 -0.272 0.000 2.085 62 E HA -0.216 4.131 4.350 -0.003 0.000 0.194 62 E C 2.108 178.676 176.600 -0.053 0.000 0.994 62 E CA 0.641 56.945 56.400 -0.159 0.000 0.801 62 E CB -0.447 29.317 29.700 0.108 0.000 0.743 62 E HN 0.206 nan 8.360 nan 0.000 0.453 63 R N 0.820 121.295 120.500 -0.042 0.000 2.139 63 R HA -0.139 4.199 4.340 -0.003 0.000 0.243 63 R C 2.126 178.439 176.300 0.022 0.000 1.145 63 R CA 1.220 57.317 56.100 -0.005 0.000 0.976 63 R CB -0.739 29.531 30.300 -0.050 0.000 0.866 63 R HN 0.233 nan 8.270 nan 0.000 0.449 64 C N -0.852 118.437 119.300 -0.019 0.000 2.475 64 C HA 0.017 4.475 4.460 -0.003 0.000 0.279 64 C C 2.353 177.450 174.990 0.178 0.000 1.322 64 C CA 0.420 59.464 59.018 0.043 0.000 1.734 64 C CB -1.004 26.734 27.740 -0.003 0.000 2.005 64 C HN 0.595 nan 8.230 nan 0.000 0.495 65 H N 0.524 119.654 119.070 0.100 0.000 2.352 65 H HA -0.138 4.416 4.556 -0.004 0.000 0.299 65 H C 2.419 177.923 175.328 0.293 0.000 1.097 65 H CA 1.261 57.430 56.048 0.200 0.000 1.311 65 H CB -0.082 29.836 29.762 0.261 0.000 1.377 65 H HN 0.513 nan 8.280 nan 0.000 0.504 66 A N 1.318 124.336 122.820 0.329 0.000 1.908 66 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 66 A C 2.115 179.815 177.584 0.194 0.000 1.181 66 A CA 1.841 54.017 52.037 0.233 0.000 0.627 66 A CB -0.310 18.784 19.000 0.156 0.000 0.818 66 A HN 0.493 nan 8.150 nan 0.000 0.445 67 E N -0.265 120.036 120.200 0.169 0.000 2.107 67 E HA -0.155 4.193 4.350 -0.003 0.000 0.191 67 E C 2.016 178.720 176.600 0.173 0.000 0.982 67 E CA 1.212 57.692 56.400 0.133 0.000 0.809 67 E CB -0.147 29.610 29.700 0.095 0.000 0.756 67 E HN 0.610 nan 8.360 nan 0.000 0.459 68 K N 0.450 120.997 120.400 0.245 0.000 2.097 68 K HA -0.121 4.197 4.320 -0.003 0.000 0.206 68 K C 1.996 178.830 176.600 0.390 0.000 1.049 68 K CA 0.651 57.134 56.287 0.327 0.000 0.933 68 K CB 0.010 32.722 32.500 0.354 0.000 0.717 68 K HN 0.009 nan 8.250 nan 0.000 0.442 69 L N 0.931 122.377 121.223 0.372 0.000 2.046 69 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 69 L C 2.143 179.074 176.870 0.102 0.000 1.077 69 L CA 1.725 56.708 54.840 0.238 0.000 0.747 69 L CB -0.683 41.489 42.059 0.188 0.000 0.896 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 M N -0.870 118.793 119.600 0.105 0.000 2.159 70 M HA -0.246 4.232 4.480 -0.003 0.000 0.263 70 M C 2.176 178.490 176.300 0.024 0.000 1.063 70 M CA 1.588 56.919 55.300 0.050 0.000 1.110 70 M CB -0.330 32.300 32.600 0.050 0.000 1.374 70 M HN 0.149 nan 8.290 nan 0.000 0.411 71 K N 1.036 121.472 120.400 0.060 0.000 2.057 71 K HA -0.203 4.115 4.320 -0.003 0.000 0.207 71 K C 1.867 178.455 176.600 -0.019 0.000 1.049 71 K CA 1.273 57.586 56.287 0.044 0.000 0.931 71 K CB -0.327 32.237 32.500 0.107 0.000 0.714 71 K HN 0.160 nan 8.250 nan 0.000 0.440 72 L N 1.720 122.905 121.223 -0.064 0.000 1.989 72 L HA -0.230 4.108 4.340 -0.003 0.000 0.211 72 L C 2.519 179.237 176.870 -0.254 0.000 1.071 72 L CA 2.171 56.839 54.840 -0.288 0.000 0.749 72 L CB -1.047 40.632 42.059 -0.632 0.000 0.890 72 L HN 0.406 nan 8.230 nan 0.000 0.431 73 Q N -0.074 119.632 119.800 -0.156 0.000 2.062 73 Q HA -0.269 4.068 4.340 -0.003 0.000 0.209 73 Q C 2.097 177.993 176.000 -0.173 0.000 0.996 73 Q CA 2.493 58.222 55.803 -0.123 0.000 0.859 73 Q CB -0.415 28.311 28.738 -0.019 0.000 0.920 73 Q HN 0.614 nan 8.270 nan 0.000 0.415 74 N N -0.245 118.384 118.700 -0.119 0.000 2.120 74 N HA -0.157 4.581 4.740 -0.003 0.000 0.188 74 N C 1.696 177.122 175.510 -0.141 0.000 1.024 74 N CA 1.392 54.377 53.050 -0.109 0.000 0.852 74 N CB -0.244 38.203 38.487 -0.068 0.000 1.003 74 N HN 0.438 nan 8.380 nan 0.000 0.424 75 Q N 0.326 120.035 119.800 -0.152 0.000 2.096 75 Q HA -0.043 4.295 4.340 -0.003 0.000 0.204 75 Q C 1.335 177.191 176.000 -0.241 0.000 0.982 75 Q CA 1.164 56.873 55.803 -0.157 0.000 0.850 75 Q CB -0.062 28.598 28.738 -0.130 0.000 0.901 75 Q HN 0.292 nan 8.270 nan 0.000 0.422 76 R N -1.073 119.195 120.500 -0.387 0.000 2.335 76 R HA 0.055 4.393 4.340 -0.003 0.000 0.223 76 R C 0.870 176.897 176.300 -0.456 0.000 0.940 76 R CA 0.479 56.244 56.100 -0.559 0.000 1.086 76 R CB 0.426 30.095 30.300 -1.053 0.000 1.073 76 R HN 0.443 nan 8.270 nan 0.000 0.504 77 G N -0.093 108.551 108.800 -0.260 0.000 2.205 77 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.261 77 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.261 77 G C 0.513 175.389 174.900 -0.041 0.000 0.980 77 G CA -0.055 44.973 45.100 -0.120 0.000 0.632 77 G HN 0.555 nan 8.290 nan 0.000 0.533 78 G N -0.417 108.347 108.800 -0.060 0.000 2.667 78 G HA2 0.479 4.437 3.960 -0.003 0.000 0.250 78 G HA3 0.479 4.437 3.960 -0.003 0.000 0.250 78 G C 0.028 174.957 174.900 0.049 0.000 1.212 78 G CA -0.331 44.869 45.100 0.167 0.000 0.874 78 G HN 0.377 nan 8.290 nan 0.000 0.561 79 R N 0.008 120.546 120.500 0.063 0.000 2.437 79 R HA 0.308 4.646 4.340 -0.003 0.000 0.310 79 R C -0.095 176.120 176.300 -0.142 0.000 0.955 79 R CA -0.685 55.369 56.100 -0.077 0.000 0.851 79 R CB 1.761 32.000 30.300 -0.102 0.000 1.161 79 R HN 0.448 nan 8.270 nan 0.000 0.446 80 I N 3.060 123.495 120.570 -0.225 0.000 2.634 80 I HA 0.173 4.341 4.170 -0.003 0.000 0.284 80 I C -0.149 175.713 176.117 -0.425 0.000 1.124 80 I CA 0.437 61.626 61.300 -0.184 0.000 1.417 80 I CB 0.330 38.261 38.000 -0.116 0.000 1.396 80 I HN 0.337 nan 8.210 nan 0.000 0.571 81 F N 6.042 126.004 119.950 0.021 0.000 2.745 81 F HA 0.423 4.948 4.527 -0.003 0.000 0.343 81 F C -0.253 175.557 175.800 0.016 0.000 1.196 81 F CA -0.569 57.440 58.000 0.016 0.000 1.021 81 F CB 1.224 40.231 39.000 0.012 0.000 1.297 81 F HN 0.167 nan 8.300 nan 0.000 0.486 82 L N 3.828 125.152 121.223 0.169 0.000 2.421 82 L HA 0.509 4.847 4.340 -0.003 0.000 0.263 82 L C -0.222 176.714 176.870 0.110 0.000 1.122 82 L CA -0.775 54.131 54.840 0.110 0.000 0.804 82 L CB 0.806 42.903 42.059 0.063 0.000 1.150 82 L HN 0.467 nan 8.230 nan 0.000 0.457 83 Q N 0.009 119.855 119.800 0.078 0.000 2.528 83 Q HA 0.360 4.698 4.340 -0.003 0.000 0.289 83 Q C -1.398 174.631 176.000 0.049 0.000 1.091 83 Q CA -0.970 54.869 55.803 0.059 0.000 0.797 83 Q CB 1.589 30.357 28.738 0.049 0.000 1.466 83 Q HN 0.460 nan 8.270 nan 0.000 0.436 84 D N 0.494 120.919 120.400 0.041 0.000 2.390 84 D HA 0.160 4.798 4.640 -0.003 0.000 0.236 84 D C -0.124 176.213 176.300 0.063 0.000 1.189 84 D CA 0.454 54.480 54.000 0.043 0.000 0.887 84 D CB 0.507 41.333 40.800 0.043 0.000 1.198 84 D HN 0.259 nan 8.370 nan 0.000 0.444 85 I N 1.895 122.507 120.570 0.070 0.000 2.371 85 I HA 0.094 4.262 4.170 -0.003 0.000 0.282 85 I C 0.297 176.559 176.117 0.242 0.000 1.031 85 I CA -0.965 60.415 61.300 0.135 0.000 1.180 85 I CB 0.582 38.597 38.000 0.024 0.000 1.336 85 I HN -0.052 nan 8.210 nan 0.000 0.467 86 K N 6.231 126.799 120.400 0.280 0.000 2.485 86 K HA 0.016 4.334 4.320 -0.003 0.000 0.277 86 K C 0.257 177.143 176.600 0.477 0.000 0.990 86 K CA 0.005 56.470 56.287 0.295 0.000 0.994 86 K CB 0.601 33.191 32.500 0.150 0.000 0.906 86 K HN 0.599 nan 8.250 nan 0.000 0.488 87 K N 2.662 123.257 120.400 0.325 0.000 2.382 87 K HA 0.187 4.505 4.320 -0.003 0.000 0.275 87 K C -2.330 174.344 176.600 0.123 0.000 1.009 87 K CA -1.346 55.058 56.287 0.194 0.000 0.970 87 K CB -0.201 32.358 32.500 0.098 0.000 0.934 87 K HN 0.150 nan 8.250 nan 0.000 0.479 88 P HA -0.098 nan 4.420 nan 0.000 0.266 88 P C 0.108 177.415 177.300 0.011 0.000 1.193 88 P CA -0.044 63.029 63.100 -0.044 0.000 0.770 88 P CB 0.466 32.113 31.700 -0.087 0.000 0.836 89 D N 1.877 122.322 120.400 0.075 0.000 2.172 89 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 89 D C 0.489 176.653 176.300 -0.228 0.000 0.999 89 D CA 1.543 55.527 54.000 -0.027 0.000 0.856 89 D CB 0.424 41.238 40.800 0.024 0.000 0.934 89 D HN 0.379 nan 8.370 nan 0.000 0.453 90 R N -1.087 119.115 120.500 -0.496 0.000 2.950 90 R HA 0.360 4.698 4.340 -0.003 0.000 0.253 90 R C 0.317 176.209 176.300 -0.678 0.000 1.168 90 R CA -0.726 54.941 56.100 -0.722 0.000 1.014 90 R CB 1.083 30.676 30.300 -1.179 0.000 1.228 90 R HN -0.140 nan 8.270 nan 0.000 0.487 91 D N -0.563 119.464 120.400 -0.622 0.000 2.461 91 D HA 0.006 4.643 4.640 -0.003 0.000 0.266 91 D C -0.652 175.382 176.300 -0.443 0.000 1.085 91 D CA 0.571 54.342 54.000 -0.383 0.000 0.887 91 D CB 0.740 41.414 40.800 -0.210 0.000 1.309 91 D HN 0.433 nan 8.370 nan 0.000 0.498 92 D N -0.807 119.208 120.400 -0.642 0.000 2.502 92 D HA 0.179 4.817 4.640 -0.003 0.000 0.249 92 D C -0.578 175.099 176.300 -1.039 0.000 1.092 92 D CA -0.624 52.977 54.000 -0.664 0.000 0.839 92 D CB 0.949 41.582 40.800 -0.278 0.000 1.264 92 D HN -0.131 nan 8.370 nan 0.000 0.511 93 W N 3.456 123.958 121.300 -1.329 0.000 3.325 93 W HA 0.293 4.951 4.660 -0.003 0.000 0.370 93 W C 1.061 177.274 176.519 -0.509 0.000 1.169 93 W CA -0.329 56.525 57.345 -0.819 0.000 1.874 93 W CB -0.124 28.887 29.460 -0.747 0.000 1.076 93 W HN 0.625 nan 8.180 nan 0.000 0.684 94 E N -0.612 119.413 120.200 -0.292 0.000 4.072 94 E HA -0.320 4.028 4.350 -0.003 0.000 0.199 94 E C 0.658 177.353 176.600 0.159 0.000 1.247 94 E CA 2.062 58.461 56.400 -0.001 0.000 2.229 94 E CB -1.626 28.071 29.700 -0.004 0.000 1.859 94 E HN 0.243 nan 8.360 nan 0.000 0.321 95 S N -0.882 114.922 115.700 0.175 0.000 2.661 95 S HA 0.633 5.101 4.470 -0.003 0.000 0.285 95 S C 0.925 175.717 174.600 0.319 0.000 1.138 95 S CA -0.280 58.050 58.200 0.217 0.000 0.855 95 S CB 1.809 65.083 63.200 0.123 0.000 1.136 95 S HN 0.472 nan 8.310 nan 0.000 0.484 96 G N 0.255 109.179 108.800 0.206 0.000 2.422 96 G HA2 -0.114 3.843 3.960 -0.003 0.000 0.218 96 G HA3 -0.114 3.843 3.960 -0.003 0.000 0.218 96 G C 1.160 176.189 174.900 0.215 0.000 1.146 96 G CA 1.034 46.146 45.100 0.021 0.000 0.769 96 G HN 0.683 nan 8.290 nan 0.000 0.547 97 L N 1.312 122.606 121.223 0.119 0.000 2.017 97 L HA 0.001 4.339 4.340 -0.003 0.000 0.208 97 L C 2.288 179.256 176.870 0.163 0.000 1.073 97 L CA 2.520 57.422 54.840 0.104 0.000 0.745 97 L CB -0.962 41.125 42.059 0.046 0.000 0.894 97 L HN 0.292 nan 8.230 nan 0.000 0.432 98 N N -0.362 118.439 118.700 0.169 0.000 2.104 98 N HA -0.183 4.555 4.740 -0.003 0.000 0.190 98 N C 1.786 177.438 175.510 0.238 0.000 1.024 98 N CA 1.663 54.817 53.050 0.173 0.000 0.853 98 N CB -0.251 38.322 38.487 0.143 0.000 1.008 98 N HN 0.519 nan 8.380 nan 0.000 0.424 99 A N 0.196 123.208 122.820 0.320 0.000 1.898 99 A HA -0.091 4.227 4.320 -0.003 0.000 0.216 99 A C 2.164 179.911 177.584 0.272 0.000 1.181 99 A CA 1.242 53.446 52.037 0.277 0.000 0.620 99 A CB -0.461 18.847 19.000 0.513 0.000 0.819 99 A HN 0.299 nan 8.150 nan 0.000 0.442 100 M N -0.110 119.741 119.600 0.418 0.000 2.159 100 M HA -0.138 4.339 4.480 -0.003 0.000 0.263 100 M C 1.896 178.365 176.300 0.282 0.000 1.063 100 M CA 1.516 57.074 55.300 0.429 0.000 1.110 100 M CB -1.414 31.388 32.600 0.338 0.000 1.374 100 M HN 0.553 nan 8.290 nan 0.000 0.411 101 E N 0.098 120.423 120.200 0.208 0.000 2.072 101 E HA -0.097 4.251 4.350 -0.003 0.000 0.191 101 E C 2.120 178.809 176.600 0.148 0.000 0.985 101 E CA 1.134 57.628 56.400 0.157 0.000 0.801 101 E CB -0.164 29.612 29.700 0.125 0.000 0.750 101 E HN 0.487 nan 8.360 nan 0.000 0.452 102 A N 1.907 124.820 122.820 0.155 0.000 1.873 102 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 102 A C 2.464 180.086 177.584 0.065 0.000 1.193 102 A CA 2.037 54.155 52.037 0.134 0.000 0.629 102 A CB -0.865 18.245 19.000 0.183 0.000 0.826 102 A HN 0.304 nan 8.150 nan 0.000 0.447 103 A N -0.692 122.169 122.820 0.068 0.000 1.908 103 A HA -0.065 4.253 4.320 -0.003 0.000 0.218 103 A C 2.132 179.824 177.584 0.180 0.000 1.181 103 A CA 1.844 53.957 52.037 0.126 0.000 0.627 103 A CB -0.681 18.586 19.000 0.446 0.000 0.818 103 A HN 0.783 nan 8.150 nan 0.000 0.445 104 L N -0.716 120.626 121.223 0.199 0.000 2.042 104 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 104 L C 2.315 179.260 176.870 0.123 0.000 1.076 104 L CA 2.311 57.251 54.840 0.167 0.000 0.749 104 L CB -0.781 41.367 42.059 0.147 0.000 0.893 104 L HN 0.349 nan 8.230 nan 0.000 0.432 105 Q N -0.851 119.011 119.800 0.104 0.000 2.079 105 Q HA -0.144 4.194 4.340 -0.003 0.000 0.200 105 Q C 2.223 178.271 176.000 0.080 0.000 0.974 105 Q CA 1.682 57.537 55.803 0.086 0.000 0.840 105 Q CB -0.622 28.166 28.738 0.083 0.000 0.898 105 Q HN 0.516 nan 8.270 nan 0.000 0.430 106 L N 1.528 122.787 121.223 0.060 0.000 1.955 106 L HA -0.175 4.163 4.340 -0.003 0.000 0.213 106 L C 1.947 178.863 176.870 0.076 0.000 1.072 106 L CA 1.950 56.811 54.840 0.035 0.000 0.755 106 L CB -0.695 41.298 42.059 -0.110 0.000 0.888 106 L HN 0.101 nan 8.230 nan 0.000 0.432 107 E N -0.239 120.026 120.200 0.108 0.000 2.273 107 E HA -0.280 4.068 4.350 -0.003 0.000 0.198 107 E C 2.174 178.854 176.600 0.134 0.000 1.002 107 E CA 1.076 57.573 56.400 0.160 0.000 0.828 107 E CB -0.151 29.679 29.700 0.216 0.000 0.747 107 E HN 0.426 nan 8.360 nan 0.000 0.491 108 K N 0.734 121.200 120.400 0.110 0.000 2.167 108 K HA 0.014 4.332 4.320 -0.003 0.000 0.203 108 K C 1.602 178.252 176.600 0.084 0.000 1.052 108 K CA 0.926 57.267 56.287 0.091 0.000 0.956 108 K CB 0.056 32.603 32.500 0.080 0.000 0.735 108 K HN 0.120 nan 8.250 nan 0.000 0.451 109 N N -0.656 118.096 118.700 0.086 0.000 2.250 109 N HA -0.108 4.630 4.740 -0.003 0.000 0.181 109 N C 1.448 177.011 175.510 0.088 0.000 1.017 109 N CA 1.046 54.143 53.050 0.078 0.000 0.866 109 N CB 0.167 38.702 38.487 0.079 0.000 0.985 109 N HN -0.079 nan 8.380 nan 0.000 0.429 110 V N 1.598 121.579 119.914 0.112 0.000 2.343 110 V HA -0.208 3.910 4.120 -0.003 0.000 0.247 110 V C 2.035 178.200 176.094 0.118 0.000 1.051 110 V CA 1.556 63.934 62.300 0.130 0.000 1.036 110 V CB -0.739 31.190 31.823 0.176 0.000 0.654 110 V HN 0.349 nan 8.190 nan 0.000 0.451 111 N N 0.458 119.227 118.700 0.116 0.000 2.120 111 N HA -0.237 4.501 4.740 -0.003 0.000 0.188 111 N C 1.899 177.454 175.510 0.075 0.000 1.024 111 N CA 1.933 55.043 53.050 0.100 0.000 0.852 111 N CB -0.279 38.263 38.487 0.092 0.000 1.003 111 N HN 0.566 nan 8.380 nan 0.000 0.424 112 Q N -0.003 119.837 119.800 0.067 0.000 2.045 112 Q HA -0.128 4.210 4.340 -0.003 0.000 0.206 112 Q C 2.121 178.150 176.000 0.049 0.000 0.991 112 Q CA 2.286 58.120 55.803 0.052 0.000 0.851 112 Q CB -0.935 27.832 28.738 0.049 0.000 0.911 112 Q HN 0.325 nan 8.270 nan 0.000 0.418 113 S N -0.955 114.778 115.700 0.054 0.000 2.370 113 S HA -0.103 4.365 4.470 -0.003 0.000 0.226 113 S C 1.806 176.431 174.600 0.043 0.000 1.033 113 S CA 1.329 59.556 58.200 0.045 0.000 1.011 113 S CB -0.325 62.905 63.200 0.051 0.000 0.852 113 S HN 0.473 nan 8.310 nan 0.000 0.457 114 L N 0.887 122.142 121.223 0.053 0.000 2.027 114 L HA -0.060 4.278 4.340 -0.003 0.000 0.206 114 L C 2.398 179.317 176.870 0.081 0.000 1.074 114 L CA 1.066 55.937 54.840 0.052 0.000 0.745 114 L CB -0.491 41.611 42.059 0.072 0.000 0.898 114 L HN 0.329 nan 8.230 nan 0.000 0.433 115 L N -0.573 120.691 121.223 0.068 0.000 2.079 115 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 115 L C 2.502 179.421 176.870 0.082 0.000 1.081 115 L CA 1.307 56.183 54.840 0.060 0.000 0.752 115 L CB -0.483 41.593 42.059 0.029 0.000 0.896 115 L HN 0.333 nan 8.230 nan 0.000 0.433 116 E N -0.106 120.131 120.200 0.061 0.000 2.028 116 E HA -0.238 4.110 4.350 -0.003 0.000 0.190 116 E C 2.062 178.696 176.600 0.056 0.000 0.984 116 E CA 0.901 57.331 56.400 0.051 0.000 0.800 116 E CB -0.245 29.474 29.700 0.031 0.000 0.758 116 E HN 0.202 nan 8.360 nan 0.000 0.448 117 L N 1.480 122.731 121.223 0.047 0.000 2.129 117 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 117 L C 2.204 179.099 176.870 0.042 0.000 1.087 117 L CA 1.918 56.774 54.840 0.027 0.000 0.757 117 L CB -0.738 41.325 42.059 0.008 0.000 0.896 117 L HN 0.266 nan 8.230 nan 0.000 0.434 118 H N 0.053 119.125 119.070 0.003 0.000 2.363 118 H HA -0.175 4.379 4.556 -0.004 0.000 0.301 118 H C 2.247 177.580 175.328 0.009 0.000 1.074 118 H CA 1.923 57.977 56.048 0.011 0.000 1.354 118 H CB 0.220 29.993 29.762 0.018 0.000 1.397 118 H HN 0.461 nan 8.280 nan 0.000 0.516 119 K N 0.349 120.862 120.400 0.187 0.000 2.057 119 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 119 K C 2.358 178.977 176.600 0.031 0.000 1.049 119 K CA 1.303 57.663 56.287 0.121 0.000 0.931 119 K CB -0.202 32.349 32.500 0.086 0.000 0.714 119 K HN 0.189 nan 8.250 nan 0.000 0.440 120 L N 1.136 122.365 121.223 0.009 0.000 2.012 120 L HA -0.101 4.237 4.340 -0.003 0.000 0.210 120 L C 2.219 179.058 176.870 -0.051 0.000 1.073 120 L CA 2.249 57.076 54.840 -0.022 0.000 0.748 120 L CB -1.014 41.029 42.059 -0.028 0.000 0.891 120 L HN 0.240 nan 8.230 nan 0.000 0.431 121 A N -1.347 121.423 122.820 -0.083 0.000 1.902 121 A HA -0.198 4.119 4.320 -0.003 0.000 0.217 121 A C 2.243 179.765 177.584 -0.102 0.000 1.181 121 A CA 2.350 54.321 52.037 -0.109 0.000 0.623 121 A CB -1.301 17.599 19.000 -0.166 0.000 0.818 121 A HN 0.551 nan 8.150 nan 0.000 0.443 122 T N 0.473 114.956 114.554 -0.118 0.000 2.622 122 T HA -0.158 4.190 4.350 -0.003 0.000 0.266 122 T C 1.548 176.233 174.700 -0.024 0.000 1.047 122 T CA 1.570 63.634 62.100 -0.059 0.000 1.159 122 T CB -0.545 68.326 68.868 0.005 0.000 0.863 122 T HN 0.484 nan 8.240 nan 0.000 0.422 123 D N 1.058 121.449 120.400 -0.016 0.000 2.158 123 D HA -0.091 4.547 4.640 -0.003 0.000 0.197 123 D C 1.915 178.203 176.300 -0.020 0.000 0.995 123 D CA 1.006 54.999 54.000 -0.012 0.000 0.846 123 D CB -0.129 40.665 40.800 -0.010 0.000 0.941 123 D HN 0.260 nan 8.370 nan 0.000 0.456 124 K N 0.630 121.011 120.400 -0.032 0.000 2.487 124 K HA 0.026 4.344 4.320 -0.003 0.000 0.192 124 K C 0.110 176.696 176.600 -0.023 0.000 1.027 124 K CA -0.158 56.108 56.287 -0.035 0.000 1.054 124 K CB -0.072 32.393 32.500 -0.058 0.000 0.824 124 K HN 0.095 nan 8.250 nan 0.000 0.510 125 N N 2.571 121.260 118.700 -0.018 0.000 2.727 125 N HA -0.187 4.551 4.740 -0.003 0.000 0.251 125 N C -0.904 174.609 175.510 0.005 0.000 1.040 125 N CA 0.748 53.795 53.050 -0.005 0.000 0.712 125 N CB -0.786 37.702 38.487 0.001 0.000 0.912 125 N HN 0.281 nan 8.380 nan 0.000 0.545 126 D N 0.308 120.708 120.400 -0.000 0.000 2.458 126 D HA 0.245 4.883 4.640 -0.003 0.000 0.258 126 D C -1.150 175.168 176.300 0.030 0.000 1.134 126 D CA -1.914 52.106 54.000 0.034 0.000 0.915 126 D CB 1.057 41.886 40.800 0.049 0.000 1.028 126 D HN 0.119 nan 8.370 nan 0.000 0.508 127 P HA -0.203 nan 4.420 nan 0.000 0.217 127 P C 1.436 178.772 177.300 0.059 0.000 1.150 127 P CA 0.970 64.092 63.100 0.037 0.000 0.832 127 P CB 0.117 31.845 31.700 0.048 0.000 0.787 128 H N 0.166 119.252 119.070 0.026 0.000 2.387 128 H HA -0.098 4.456 4.556 -0.004 0.000 0.299 128 H C 1.899 177.269 175.328 0.070 0.000 1.090 128 H CA 1.039 57.115 56.048 0.046 0.000 1.332 128 H CB -0.392 29.390 29.762 0.034 0.000 1.386 128 H HN -0.017 nan 8.280 nan 0.000 0.516 129 L N 0.508 121.785 121.223 0.090 0.000 2.044 129 L HA -0.109 4.229 4.340 -0.003 0.000 0.205 129 L C 2.905 179.758 176.870 -0.028 0.000 1.075 129 L CA 1.336 56.205 54.840 0.048 0.000 0.747 129 L CB -1.075 41.038 42.059 0.090 0.000 0.903 129 L HN 0.309 nan 8.230 nan 0.000 0.435 130 C N -0.276 118.961 119.300 -0.106 0.000 2.398 130 C HA -0.210 4.248 4.460 -0.003 0.000 0.276 130 C C 2.540 177.524 174.990 -0.011 0.000 1.222 130 C CA 1.293 60.168 59.018 -0.238 0.000 1.746 130 C CB -1.037 26.545 27.740 -0.264 0.000 2.039 130 C HN 0.687 nan 8.230 nan 0.000 0.470 131 D N -0.635 119.751 120.400 -0.023 0.000 2.117 131 D HA -0.160 4.477 4.640 -0.003 0.000 0.197 131 D C 1.879 178.129 176.300 -0.084 0.000 0.987 131 D CA 1.034 55.013 54.000 -0.035 0.000 0.829 131 D CB -0.365 40.390 40.800 -0.074 0.000 0.961 131 D HN 0.477 nan 8.370 nan 0.000 0.460 132 F N 0.552 120.326 119.950 -0.293 0.000 2.161 132 F HA -0.133 4.392 4.527 -0.003 0.000 0.300 132 F C 1.959 177.708 175.800 -0.085 0.000 1.089 132 F CA 1.358 59.167 58.000 -0.318 0.000 1.282 132 F CB -0.065 38.756 39.000 -0.297 0.000 1.010 132 F HN 0.030 nan 8.300 nan 0.000 0.485 133 I N -0.143 120.560 120.570 0.222 0.000 2.193 133 I HA -0.238 3.930 4.170 -0.003 0.000 0.240 133 I C 2.250 178.488 176.117 0.201 0.000 1.084 133 I CA 1.383 62.839 61.300 0.260 0.000 1.365 133 I CB -0.685 37.448 38.000 0.222 0.000 1.064 133 I HN 0.091 nan 8.210 nan 0.000 0.410 134 E N 0.654 120.949 120.200 0.157 0.000 2.065 134 E HA -0.271 4.077 4.350 -0.003 0.000 0.201 134 E C 2.193 178.808 176.600 0.025 0.000 1.016 134 E CA 2.519 58.973 56.400 0.089 0.000 0.818 134 E CB -0.236 29.514 29.700 0.085 0.000 0.749 134 E HN 0.642 nan 8.360 nan 0.000 0.453 135 T N -1.832 112.693 114.554 -0.047 0.000 2.735 135 T HA -0.106 4.242 4.350 -0.003 0.000 0.256 135 T C 1.745 176.432 174.700 -0.021 0.000 1.042 135 T CA 1.246 63.308 62.100 -0.064 0.000 1.147 135 T CB -0.678 68.113 68.868 -0.128 0.000 0.865 135 T HN 0.302 nan 8.240 nan 0.000 0.421 136 H N -0.509 118.398 119.070 -0.272 0.000 2.495 136 H HA 0.109 4.663 4.556 -0.003 0.000 0.287 136 H C 1.372 176.330 175.328 -0.616 0.000 1.033 136 H CA 1.088 56.854 56.048 -0.470 0.000 1.307 136 H CB 0.143 29.471 29.762 -0.723 0.000 1.401 136 H HN 0.409 nan 8.280 nan 0.000 0.555 137 Y N -0.684 119.580 120.300 -0.060 0.000 2.740 137 Y HA 0.057 4.605 4.550 -0.003 0.000 0.257 137 Y C 2.285 178.168 175.900 -0.029 0.000 1.064 137 Y CA -0.300 57.755 58.100 -0.076 0.000 1.351 137 Y CB -0.365 38.085 38.460 -0.017 0.000 1.439 137 Y HN -0.107 nan 8.280 nan 0.000 0.488 138 L N 0.828 122.157 121.223 0.177 0.000 2.011 138 L HA -0.405 3.933 4.340 -0.003 0.000 0.225 138 L C 2.165 179.066 176.870 0.051 0.000 1.084 138 L CA 2.425 57.320 54.840 0.093 0.000 0.791 138 L CB -0.761 41.328 42.059 0.051 0.000 0.898 138 L HN 0.458 nan 8.230 nan 0.000 0.440 139 N N -0.893 117.823 118.700 0.026 0.000 2.069 139 N HA -0.221 4.517 4.740 -0.003 0.000 0.191 139 N C 2.062 177.579 175.510 0.012 0.000 1.031 139 N CA 1.661 54.717 53.050 0.009 0.000 0.852 139 N CB -0.008 38.476 38.487 -0.005 0.000 1.018 139 N HN 0.363 nan 8.380 nan 0.000 0.423 140 C N 1.145 120.442 119.300 -0.004 0.000 2.393 140 C HA -0.103 4.355 4.460 -0.003 0.000 0.276 140 C C 2.823 177.852 174.990 0.065 0.000 1.215 140 C CA 0.635 59.660 59.018 0.011 0.000 1.743 140 C CB -1.054 26.657 27.740 -0.047 0.000 2.044 140 C HN 0.556 nan 8.230 nan 0.000 0.464 141 Q N 0.070 119.922 119.800 0.087 0.000 2.077 141 Q HA -0.160 4.178 4.340 -0.003 0.000 0.206 141 Q C 2.347 178.399 176.000 0.086 0.000 0.989 141 Q CA 1.593 57.465 55.803 0.116 0.000 0.853 141 Q CB -1.031 27.784 28.738 0.128 0.000 0.907 141 Q HN 0.611 nan 8.270 nan 0.000 0.418 142 V N 0.307 120.257 119.914 0.060 0.000 2.392 142 V HA -0.309 3.809 4.120 -0.003 0.000 0.249 142 V C 2.510 178.626 176.094 0.038 0.000 1.059 142 V CA 1.690 64.015 62.300 0.043 0.000 1.051 142 V CB -0.675 31.164 31.823 0.026 0.000 0.658 142 V HN 0.370 nan 8.190 nan 0.000 0.455 143 C N -0.213 119.109 119.300 0.036 0.000 2.476 143 C HA 0.036 4.494 4.460 -0.003 0.000 0.278 143 C C 3.092 178.106 174.990 0.040 0.000 1.274 143 C CA 0.527 59.561 59.018 0.027 0.000 1.713 143 C CB -1.217 26.535 27.740 0.021 0.000 2.039 143 C HN 0.631 nan 8.230 nan 0.000 0.484 144 A N 0.801 123.664 122.820 0.071 0.000 1.883 144 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 144 A C 1.983 179.628 177.584 0.101 0.000 1.186 144 A CA 1.839 53.938 52.037 0.102 0.000 0.624 144 A CB -0.664 18.425 19.000 0.149 0.000 0.822 144 A HN 0.614 nan 8.150 nan 0.000 0.444 145 I N -0.775 119.851 120.570 0.093 0.000 2.226 145 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 145 I C 2.499 178.643 176.117 0.045 0.000 1.100 145 I CA 1.790 63.140 61.300 0.085 0.000 1.374 145 I CB -0.240 37.807 38.000 0.077 0.000 1.057 145 I HN 0.246 nan 8.210 nan 0.000 0.413 146 K N 1.029 121.441 120.400 0.021 0.000 2.147 146 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 146 K C 2.020 178.583 176.600 -0.061 0.000 1.049 146 K CA 1.713 57.995 56.287 -0.010 0.000 0.936 146 K CB -0.669 31.825 32.500 -0.010 0.000 0.722 146 K HN 0.317 nan 8.250 nan 0.000 0.446 147 C N 0.003 119.256 119.300 -0.078 0.000 2.466 147 C HA 0.093 4.551 4.460 -0.003 0.000 0.278 147 C C 2.505 177.259 174.990 -0.392 0.000 1.288 147 C CA 0.323 59.199 59.018 -0.237 0.000 1.722 147 C CB -0.868 26.793 27.740 -0.131 0.000 2.017 147 C HN 0.455 nan 8.230 nan 0.000 0.488 148 L N 0.894 122.077 121.223 -0.067 0.000 2.083 148 L HA -0.042 4.296 4.340 -0.003 0.000 0.209 148 L C 2.788 179.686 176.870 0.047 0.000 1.083 148 L CA 1.659 56.557 54.840 0.097 0.000 0.752 148 L CB -1.172 41.018 42.059 0.218 0.000 0.899 148 L HN 0.517 nan 8.230 nan 0.000 0.433 149 G N -0.011 108.794 108.800 0.008 0.000 2.459 149 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.217 149 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.217 149 G C 1.071 175.968 174.900 -0.006 0.000 1.183 149 G CA 1.051 46.160 45.100 0.016 0.000 0.776 149 G HN 0.298 nan 8.290 nan 0.000 0.552 150 D N 0.076 120.432 120.400 -0.074 0.000 2.104 150 D HA -0.092 4.546 4.640 -0.003 0.000 0.194 150 D C 2.287 178.610 176.300 0.039 0.000 0.994 150 D CA 1.017 54.984 54.000 -0.055 0.000 0.830 150 D CB -0.424 40.302 40.800 -0.122 0.000 0.959 150 D HN 0.320 nan 8.370 nan 0.000 0.452 151 H N 0.124 119.240 119.070 0.078 0.000 2.290 151 H HA -0.054 4.499 4.556 -0.004 0.000 0.298 151 H C 2.464 177.743 175.328 -0.081 0.000 1.087 151 H CA 0.778 56.875 56.048 0.082 0.000 1.291 151 H CB -0.803 29.018 29.762 0.097 0.000 1.369 151 H HN 0.038 nan 8.280 nan 0.000 0.492 152 V N 0.647 120.628 119.914 0.112 0.000 2.332 152 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 152 V C 2.497 178.596 176.094 0.010 0.000 1.055 152 V CA 2.306 64.634 62.300 0.046 0.000 1.038 152 V CB -0.901 30.968 31.823 0.076 0.000 0.651 152 V HN 0.463 nan 8.190 nan 0.000 0.450 153 T N 0.160 114.730 114.554 0.028 0.000 2.674 153 T HA -0.175 4.173 4.350 -0.003 0.000 0.265 153 T C 1.882 176.593 174.700 0.017 0.000 1.039 153 T CA 1.702 63.815 62.100 0.022 0.000 1.150 153 T CB -0.403 68.481 68.868 0.028 0.000 0.864 153 T HN 0.457 nan 8.240 nan 0.000 0.427 154 N N 1.284 120.008 118.700 0.041 0.000 2.043 154 N HA -0.044 4.694 4.740 -0.003 0.000 0.193 154 N C 2.008 177.507 175.510 -0.019 0.000 1.037 154 N CA 1.091 54.179 53.050 0.064 0.000 0.851 154 N CB -0.645 37.974 38.487 0.219 0.000 1.027 154 N HN 0.310 nan 8.380 nan 0.000 0.422 155 L N 1.214 122.318 121.223 -0.198 0.000 2.013 155 L HA -0.204 4.134 4.340 -0.003 0.000 0.212 155 L C 2.702 179.528 176.870 -0.074 0.000 1.073 155 L CA 1.267 55.964 54.840 -0.239 0.000 0.753 155 L CB -0.304 41.534 42.059 -0.369 0.000 0.890 155 L HN 0.175 nan 8.230 nan 0.000 0.432 156 R N 0.386 120.860 120.500 -0.044 0.000 2.096 156 R HA -0.188 4.150 4.340 -0.003 0.000 0.229 156 R C 2.223 178.526 176.300 0.005 0.000 1.134 156 R CA 1.559 57.654 56.100 -0.007 0.000 0.917 156 R CB -0.606 29.697 30.300 0.004 0.000 0.832 156 R HN 0.341 nan 8.270 nan 0.000 0.430 157 K N 0.237 120.643 120.400 0.011 0.000 2.293 157 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 157 K C 2.046 178.661 176.600 0.024 0.000 1.045 157 K CA 1.510 57.808 56.287 0.018 0.000 0.933 157 K CB -0.118 32.396 32.500 0.023 0.000 0.736 157 K HN 0.239 nan 8.250 nan 0.000 0.463 158 M N -1.546 118.071 119.600 0.027 0.000 2.506 158 M HA 0.009 4.487 4.480 -0.003 0.000 0.260 158 M C 1.131 177.453 176.300 0.037 0.000 1.104 158 M CA 1.036 56.360 55.300 0.041 0.000 1.112 158 M CB 0.747 33.386 32.600 0.064 0.000 1.401 158 M HN 0.411 nan 8.290 nan 0.000 0.473 159 G N 0.033 108.849 108.800 0.027 0.000 2.205 159 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.180 159 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.180 159 G C 0.114 175.030 174.900 0.027 0.000 1.004 159 G CA -0.223 44.893 45.100 0.027 0.000 0.670 159 G HN 0.621 nan 8.290 nan 0.000 0.496 160 A N 0.378 123.211 122.820 0.022 0.000 2.386 160 A HA 0.716 5.034 4.320 -0.003 0.000 0.248 160 A C -0.520 177.076 177.584 0.021 0.000 1.082 160 A CA -0.262 51.788 52.037 0.021 0.000 0.789 160 A CB 0.707 19.708 19.000 0.002 0.000 1.025 160 A HN 0.062 nan 8.150 nan 0.000 0.490 161 P HA 0.001 nan 4.420 nan 0.000 0.239 161 P C 1.011 178.333 177.300 0.037 0.000 1.188 161 P CA 0.590 63.712 63.100 0.037 0.000 0.794 161 P CB 0.255 31.981 31.700 0.045 0.000 0.937 162 E N 0.269 120.487 120.200 0.031 0.000 2.048 162 E HA -0.172 4.176 4.350 -0.003 0.000 0.202 162 E C 0.914 177.533 176.600 0.031 0.000 1.021 162 E CA 1.221 57.638 56.400 0.028 0.000 0.825 162 E CB -1.551 28.163 29.700 0.023 0.000 0.756 162 E HN 0.117 nan 8.360 nan 0.000 0.454 163 S N 0.975 116.696 115.700 0.035 0.000 2.443 163 S HA 0.264 4.732 4.470 -0.003 0.000 0.284 163 S C 1.126 175.759 174.600 0.055 0.000 1.206 163 S CA 0.137 58.362 58.200 0.041 0.000 1.074 163 S CB 0.600 63.827 63.200 0.045 0.000 0.963 163 S HN 0.355 nan 8.310 nan 0.000 0.501 164 G N 4.569 113.399 108.800 0.050 0.000 2.443 164 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.219 164 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.219 164 G C 1.164 176.122 174.900 0.097 0.000 1.131 164 G CA 0.506 45.644 45.100 0.064 0.000 0.775 164 G HN 0.673 nan 8.290 nan 0.000 0.547 165 L N 1.161 122.432 121.223 0.082 0.000 2.156 165 L HA 0.271 4.609 4.340 -0.003 0.000 0.208 165 L C 2.965 179.947 176.870 0.187 0.000 1.095 165 L CA 1.739 56.649 54.840 0.116 0.000 0.770 165 L CB -0.550 41.550 42.059 0.067 0.000 0.914 165 L HN 0.203 nan 8.230 nan 0.000 0.439 166 A N -0.702 122.203 122.820 0.142 0.000 1.877 166 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 166 A C 2.141 179.852 177.584 0.212 0.000 1.186 166 A CA 1.755 53.883 52.037 0.152 0.000 0.620 166 A CB -0.591 18.465 19.000 0.094 0.000 0.822 166 A HN 0.574 nan 8.150 nan 0.000 0.443 167 E N -1.850 118.464 120.200 0.189 0.000 2.268 167 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 167 E C 1.724 178.522 176.600 0.331 0.000 0.995 167 E CA 1.179 57.715 56.400 0.227 0.000 0.836 167 E CB -0.221 29.531 29.700 0.086 0.000 0.763 167 E HN 0.832 nan 8.360 nan 0.000 0.491 168 Y N 1.300 121.700 120.300 0.168 0.000 2.153 168 Y HA -0.109 4.439 4.550 -0.003 0.000 0.289 168 Y C 1.998 177.998 175.900 0.166 0.000 1.127 168 Y CA 1.211 59.400 58.100 0.149 0.000 1.131 168 Y CB -0.140 38.377 38.460 0.095 0.000 0.995 168 Y HN -0.103 nan 8.280 nan 0.000 0.505 169 L N -1.004 120.390 121.223 0.285 0.000 2.141 169 L HA -0.178 4.160 4.340 -0.003 0.000 0.209 169 L C 2.254 179.240 176.870 0.194 0.000 1.094 169 L CA 1.295 56.278 54.840 0.238 0.000 0.763 169 L CB -0.700 41.540 42.059 0.303 0.000 0.908 169 L HN 0.286 nan 8.230 nan 0.000 0.437 170 F N 1.420 121.413 119.950 0.072 0.000 2.146 170 F HA -0.243 4.282 4.527 -0.003 0.000 0.298 170 F C 2.190 177.907 175.800 -0.138 0.000 1.096 170 F CA 1.953 59.953 58.000 0.000 0.000 1.275 170 F CB -0.166 38.867 39.000 0.055 0.000 1.008 170 F HN 0.140 nan 8.300 nan 0.000 0.480 171 D N -0.301 120.116 120.400 0.028 0.000 2.144 171 D HA -0.185 4.453 4.640 -0.003 0.000 0.199 171 D C 2.046 178.126 176.300 -0.367 0.000 0.984 171 D CA 1.306 55.196 54.000 -0.183 0.000 0.834 171 D CB 0.070 40.934 40.800 0.106 0.000 0.955 171 D HN 0.068 nan 8.370 nan 0.000 0.465 172 K N -0.351 119.828 120.400 -0.369 0.000 2.005 172 K HA -0.045 4.273 4.320 -0.003 0.000 0.206 172 K C 2.310 178.634 176.600 -0.461 0.000 1.044 172 K CA 1.002 57.022 56.287 -0.445 0.000 0.942 172 K CB -0.706 31.474 32.500 -0.533 0.000 0.727 172 K HN 0.443 nan 8.250 nan 0.000 0.439 173 H N 0.333 119.232 119.070 -0.285 0.000 2.284 173 H HA 0.006 4.560 4.556 -0.003 0.000 0.304 173 H C 2.087 177.191 175.328 -0.374 0.000 1.069 173 H CA 1.596 57.486 56.048 -0.264 0.000 1.327 173 H CB -0.087 29.569 29.762 -0.177 0.000 1.387 173 H HN 0.139 nan 8.280 nan 0.000 0.498 174 T N 1.563 115.832 114.554 -0.474 0.000 2.698 174 T HA -0.005 4.343 4.350 -0.003 0.000 0.260 174 T C 2.141 176.415 174.700 -0.709 0.000 1.044 174 T CA 0.692 62.383 62.100 -0.682 0.000 1.149 174 T CB -0.267 67.853 68.868 -1.246 0.000 0.864 174 T HN 0.122 nan 8.240 nan 0.000 0.419 175 L N 0.653 121.333 121.223 -0.904 0.000 2.599 175 L HA 0.326 4.663 4.340 -0.003 0.000 0.230 175 L C 1.210 177.790 176.870 -0.485 0.000 1.141 175 L CA -0.431 53.955 54.840 -0.757 0.000 0.877 175 L CB -0.333 41.142 42.059 -0.973 0.000 1.009 175 L HN 0.188 nan 8.230 nan 0.000 0.447 176 G N 0.000 108.551 108.800 -0.415 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 -0.309 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925