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 2xr8_1_D DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.831 175.800 0.051 0.000 0.967 9 F CA 0.000 58.004 58.000 0.006 0.000 1.383 9 F CB 0.000 38.921 39.000 -0.132 0.000 1.145 10 K N 0.954 121.495 120.400 0.235 0.000 5.248 10 K HA -0.150 4.152 4.320 -0.030 0.000 0.573 10 K C -0.652 176.051 176.600 0.171 0.000 2.577 10 K CA 0.797 57.176 56.287 0.153 0.000 2.028 10 K CB -1.550 30.991 32.500 0.068 0.000 2.551 10 K HN 0.047 nan 8.250 nan 0.000 0.155 11 T N 2.766 117.404 114.554 0.140 0.000 2.891 11 T HA 0.035 4.367 4.350 -0.030 0.000 0.296 11 T C 0.343 175.139 174.700 0.160 0.000 1.025 11 T CA 0.224 62.432 62.100 0.179 0.000 1.149 11 T CB -0.131 68.825 68.868 0.146 0.000 1.007 11 T HN 0.333 nan 8.240 nan 0.000 0.528 12 F N 2.669 122.704 119.950 0.141 0.000 2.602 12 F HA 0.024 4.534 4.527 -0.029 0.000 0.367 12 F C 1.112 176.909 175.800 -0.005 0.000 1.126 12 F CA -0.119 57.962 58.000 0.136 0.000 1.321 12 F CB 0.355 39.498 39.000 0.238 0.000 1.094 12 F HN 0.557 nan 8.300 nan 0.000 0.594 13 E N 6.953 126.704 120.200 -0.749 0.000 1.964 13 E HA 0.025 4.358 4.350 -0.030 0.000 0.264 13 E C -1.121 175.201 176.600 -0.462 0.000 1.120 13 E CA -0.419 55.602 56.400 -0.633 0.000 1.061 13 E CB -0.095 29.305 29.700 -0.501 0.000 1.190 13 E HN 0.525 nan 8.360 nan 0.000 0.459 14 W N 3.218 124.518 121.300 -0.001 0.000 2.210 14 W HA 0.268 4.910 4.660 -0.030 0.000 0.330 14 W C -2.196 174.356 176.519 0.055 0.000 1.334 14 W CA -2.336 55.091 57.345 0.137 0.000 1.227 14 W CB -0.353 29.234 29.460 0.212 0.000 1.178 14 W HN 0.139 nan 8.180 nan 0.000 0.560 15 P HA 0.036 nan 4.420 nan 0.000 0.275 15 P C 0.769 178.231 177.300 0.270 0.000 1.228 15 P CA 0.102 63.304 63.100 0.170 0.000 0.786 15 P CB 1.530 33.316 31.700 0.144 0.000 0.927 16 S N 1.299 117.110 115.700 0.184 0.000 2.368 16 S HA -0.150 4.302 4.470 -0.030 0.000 0.225 16 S C 1.027 175.717 174.600 0.150 0.000 1.030 16 S CA 0.791 59.106 58.200 0.193 0.000 0.999 16 S CB -0.558 62.716 63.200 0.123 0.000 0.844 16 S HN 0.414 nan 8.310 nan 0.000 0.459 17 K N 3.453 123.923 120.400 0.116 0.000 2.278 17 K HA 0.532 4.834 4.320 -0.030 0.000 0.289 17 K C -0.037 176.631 176.600 0.114 0.000 1.080 17 K CA -0.011 56.334 56.287 0.096 0.000 0.934 17 K CB -0.247 32.298 32.500 0.076 0.000 1.093 17 K HN 0.388 nan 8.250 nan 0.000 0.459 18 A N 3.566 126.449 122.820 0.105 0.000 2.466 18 A HA 0.469 4.772 4.320 -0.030 0.000 0.238 18 A C 0.084 177.718 177.584 0.085 0.000 1.074 18 A CA 0.077 52.175 52.037 0.101 0.000 0.774 18 A CB -0.020 19.019 19.000 0.065 0.000 1.015 18 A HN 0.922 nan 8.150 nan 0.000 0.498 19 A N 1.324 124.194 122.820 0.084 0.000 2.462 19 A HA 0.509 4.811 4.320 -0.030 0.000 0.243 19 A C 1.069 178.672 177.584 0.031 0.000 1.076 19 A CA 0.224 52.297 52.037 0.061 0.000 0.773 19 A CB -0.475 18.549 19.000 0.040 0.000 1.010 19 A HN 1.904 nan 8.150 nan 0.000 0.493 20 G N 0.211 109.027 108.800 0.027 0.000 2.630 20 G HA2 0.291 4.234 3.960 -0.030 0.000 0.236 20 G HA3 0.291 4.234 3.960 -0.030 0.000 0.236 20 G C 0.888 175.787 174.900 -0.002 0.000 1.248 20 G CA -0.302 44.808 45.100 0.016 0.000 0.844 20 G HN 0.751 nan 8.290 nan 0.000 0.588 21 L N 0.418 121.642 121.223 0.001 0.000 2.083 21 L HA -0.101 4.221 4.340 -0.030 0.000 0.209 21 L C 2.819 179.681 176.870 -0.014 0.000 1.083 21 L CA 1.411 56.248 54.840 -0.005 0.000 0.752 21 L CB -0.403 41.657 42.059 0.003 0.000 0.899 21 L HN 0.526 nan 8.230 nan 0.000 0.433 22 E N 0.340 120.534 120.200 -0.009 0.000 2.077 22 E HA -0.235 4.098 4.350 -0.030 0.000 0.193 22 E C 1.957 178.537 176.600 -0.034 0.000 0.989 22 E CA 1.065 57.458 56.400 -0.011 0.000 0.800 22 E CB -0.376 29.325 29.700 0.001 0.000 0.746 22 E HN 0.229 nan 8.360 nan 0.000 0.452 23 L N 0.612 121.804 121.223 -0.052 0.000 2.072 23 L HA -0.137 4.185 4.340 -0.030 0.000 0.205 23 L C 2.258 179.026 176.870 -0.171 0.000 1.079 23 L CA 1.710 56.475 54.840 -0.125 0.000 0.752 23 L CB -0.536 41.441 42.059 -0.138 0.000 0.906 23 L HN 0.034 nan 8.230 nan 0.000 0.436 24 Q N -0.041 119.692 119.800 -0.111 0.000 2.096 24 Q HA -0.256 4.067 4.340 -0.030 0.000 0.204 24 Q C 2.161 178.089 176.000 -0.119 0.000 0.982 24 Q CA 2.204 57.944 55.803 -0.106 0.000 0.850 24 Q CB -0.573 28.134 28.738 -0.051 0.000 0.901 24 Q HN 0.674 nan 8.270 nan 0.000 0.422 25 N N -0.451 118.197 118.700 -0.087 0.000 2.142 25 N HA -0.165 4.557 4.740 -0.030 0.000 0.186 25 N C 1.400 176.842 175.510 -0.114 0.000 1.023 25 N CA 1.294 54.297 53.050 -0.078 0.000 0.852 25 N CB 0.063 38.533 38.487 -0.029 0.000 0.998 25 N HN 0.404 nan 8.380 nan 0.000 0.424 26 E N 0.472 120.608 120.200 -0.106 0.000 2.051 26 E HA -0.143 4.189 4.350 -0.030 0.000 0.192 26 E C 2.145 178.600 176.600 -0.241 0.000 0.991 26 E CA 0.844 57.200 56.400 -0.074 0.000 0.799 26 E CB 0.058 29.787 29.700 0.048 0.000 0.748 26 E HN 0.371 nan 8.360 nan 0.000 0.449 27 I N 1.486 121.791 120.570 -0.442 0.000 2.179 27 I HA -0.233 3.919 4.170 -0.030 0.000 0.242 27 I C 2.181 177.997 176.117 -0.502 0.000 1.088 27 I CA 1.469 62.382 61.300 -0.645 0.000 1.357 27 I CB -1.151 36.483 38.000 -0.609 0.000 1.051 27 I HN 0.164 nan 8.210 nan 0.000 0.409 28 E N 0.468 120.434 120.200 -0.389 0.000 2.038 28 E HA -0.247 4.085 4.350 -0.030 0.000 0.195 28 E C 2.186 178.241 176.600 -0.908 0.000 1.000 28 E CA 1.118 57.176 56.400 -0.569 0.000 0.803 28 E CB -0.110 29.300 29.700 -0.484 0.000 0.750 28 E HN 0.440 nan 8.360 nan 0.000 0.448 29 Q N -0.140 119.343 119.800 -0.529 0.000 2.181 29 Q HA -0.175 4.148 4.340 -0.030 0.000 0.205 29 Q C 1.978 177.918 176.000 -0.099 0.000 0.980 29 Q CA 1.028 56.680 55.803 -0.252 0.000 0.862 29 Q CB -0.377 28.335 28.738 -0.043 0.000 0.905 29 Q HN 0.314 nan 8.270 nan 0.000 0.429 30 F N 0.050 119.832 119.950 -0.280 0.000 2.146 30 F HA -0.229 4.281 4.527 -0.028 0.000 0.298 30 F C 1.701 177.433 175.800 -0.112 0.000 1.096 30 F CA 1.144 59.014 58.000 -0.216 0.000 1.275 30 F CB -0.289 38.458 39.000 -0.422 0.000 1.008 30 F HN -0.027 nan 8.300 nan 0.000 0.480 31 Y N -0.691 119.448 120.300 -0.268 0.000 2.293 31 Y HA -0.183 4.351 4.550 -0.028 0.000 0.291 31 Y C 2.298 178.177 175.900 -0.034 0.000 1.137 31 Y CA 0.915 58.876 58.100 -0.231 0.000 1.202 31 Y CB -1.339 37.072 38.460 -0.082 0.000 0.990 31 Y HN 0.123 nan 8.280 nan 0.000 0.537 32 Y N -0.265 120.073 120.300 0.063 0.000 2.200 32 Y HA -0.125 4.407 4.550 -0.029 0.000 0.290 32 Y C 2.390 178.281 175.900 -0.015 0.000 1.137 32 Y CA 0.609 58.727 58.100 0.030 0.000 1.163 32 Y CB -0.981 37.502 38.460 0.039 0.000 0.988 32 Y HN 0.047 nan 8.280 nan 0.000 0.518 33 R N 0.064 120.628 120.500 0.107 0.000 2.092 33 R HA -0.141 4.181 4.340 -0.030 0.000 0.231 33 R C 2.215 178.492 176.300 -0.039 0.000 1.119 33 R CA 1.266 57.383 56.100 0.028 0.000 0.970 33 R CB -0.292 30.019 30.300 0.019 0.000 0.864 33 R HN 0.396 nan 8.270 nan 0.000 0.440 34 E N 0.888 120.997 120.200 -0.151 0.000 2.031 34 E HA -0.199 4.133 4.350 -0.030 0.000 0.193 34 E C 1.962 178.510 176.600 -0.086 0.000 0.994 34 E CA 1.302 57.631 56.400 -0.118 0.000 0.800 34 E CB -0.037 29.527 29.700 -0.227 0.000 0.752 34 E HN 0.342 nan 8.360 nan 0.000 0.447 35 A N 1.039 123.799 122.820 -0.101 0.000 1.940 35 A HA -0.216 4.086 4.320 -0.030 0.000 0.219 35 A C 2.124 179.621 177.584 -0.145 0.000 1.176 35 A CA 1.298 53.215 52.037 -0.202 0.000 0.631 35 A CB -0.449 18.533 19.000 -0.031 0.000 0.814 35 A HN 0.258 nan 8.150 nan 0.000 0.446 36 Q N -0.294 119.492 119.800 -0.023 0.000 2.084 36 Q HA -0.120 4.202 4.340 -0.030 0.000 0.202 36 Q C 2.192 178.223 176.000 0.052 0.000 0.978 36 Q CA 1.415 57.257 55.803 0.066 0.000 0.844 36 Q CB -0.437 28.353 28.738 0.086 0.000 0.898 36 Q HN 0.753 nan 8.270 nan 0.000 0.426 37 L N -0.002 121.208 121.223 -0.021 0.000 2.046 37 L HA -0.204 4.118 4.340 -0.030 0.000 0.208 37 L C 2.465 179.215 176.870 -0.201 0.000 1.077 37 L CA 0.914 55.725 54.840 -0.047 0.000 0.747 37 L CB -0.494 41.590 42.059 0.042 0.000 0.896 37 L HN 0.188 nan 8.230 nan 0.000 0.432 38 L N -0.657 120.368 121.223 -0.329 0.000 2.027 38 L HA -0.186 4.136 4.340 -0.030 0.000 0.206 38 L C 2.085 178.746 176.870 -0.349 0.000 1.074 38 L CA 0.995 55.539 54.840 -0.492 0.000 0.745 38 L CB -0.548 41.053 42.059 -0.764 0.000 0.898 38 L HN 0.247 nan 8.230 nan 0.000 0.433 39 D N -1.234 119.004 120.400 -0.269 0.000 2.310 39 D HA -0.126 4.496 4.640 -0.030 0.000 0.212 39 D C 1.506 177.552 176.300 -0.423 0.000 0.965 39 D CA 1.087 54.939 54.000 -0.247 0.000 0.879 39 D CB -0.004 40.666 40.800 -0.216 0.000 0.921 39 D HN 0.413 nan 8.370 nan 0.000 0.510 40 H N -0.215 118.755 119.070 -0.167 0.000 2.592 40 H HA 0.288 4.828 4.556 -0.027 0.000 0.279 40 H C 0.213 175.394 175.328 -0.244 0.000 1.089 40 H CA -0.083 55.873 56.048 -0.153 0.000 1.150 40 H CB 0.615 30.311 29.762 -0.109 0.000 1.575 40 H HN 0.036 nan 8.280 nan 0.000 0.547 41 R N -0.064 120.209 120.500 -0.379 0.000 3.651 41 R HA -0.149 4.174 4.340 -0.030 0.000 0.292 41 R C 0.205 176.090 176.300 -0.691 0.000 1.161 41 R CA 0.532 56.154 56.100 -0.797 0.000 0.787 41 R CB -1.949 28.151 30.300 -0.334 0.000 1.249 41 R HN 0.256 nan 8.270 nan 0.000 0.476 42 A N 0.433 122.984 122.820 -0.449 0.000 3.056 42 A HA 0.300 4.603 4.320 -0.030 0.000 0.274 42 A C 0.755 178.241 177.584 -0.163 0.000 1.661 42 A CA -0.359 51.552 52.037 -0.211 0.000 1.363 42 A CB -0.423 18.529 19.000 -0.081 0.000 1.139 42 A HN 0.434 nan 8.150 nan 0.000 0.598 43 Y N 0.256 120.561 120.300 0.008 0.000 2.263 43 Y HA -0.174 4.357 4.550 -0.031 0.000 0.292 43 Y C 2.170 178.127 175.900 0.096 0.000 1.130 43 Y CA 1.672 59.770 58.100 -0.003 0.000 1.179 43 Y CB 0.019 38.422 38.460 -0.096 0.000 0.998 43 Y HN 0.578 nan 8.280 nan 0.000 0.532 44 E N 0.456 120.778 120.200 0.203 0.000 2.077 44 E HA -0.204 4.129 4.350 -0.030 0.000 0.193 44 E C 2.334 179.059 176.600 0.207 0.000 0.989 44 E CA 1.225 57.736 56.400 0.185 0.000 0.800 44 E CB -0.348 29.420 29.700 0.114 0.000 0.746 44 E HN 0.446 nan 8.360 nan 0.000 0.452 45 A N 0.270 123.181 122.820 0.152 0.000 1.877 45 A HA -0.192 4.111 4.320 -0.030 0.000 0.216 45 A C 2.030 179.705 177.584 0.153 0.000 1.186 45 A CA 1.451 53.562 52.037 0.123 0.000 0.620 45 A CB -1.101 17.948 19.000 0.081 0.000 0.822 45 A HN 0.537 nan 8.150 nan 0.000 0.443 46 W N -0.435 120.866 121.300 0.002 0.000 2.358 46 W HA -0.170 4.474 4.660 -0.026 0.000 0.303 46 W C 1.774 178.307 176.519 0.022 0.000 1.208 46 W CA 1.719 59.052 57.345 -0.021 0.000 1.274 46 W CB -0.433 28.975 29.460 -0.087 0.000 1.138 46 W HN 0.350 nan 8.180 nan 0.000 0.515 47 F N 1.448 121.390 119.950 -0.014 0.000 2.171 47 F HA -0.112 4.397 4.527 -0.030 0.000 0.300 47 F C 2.201 177.901 175.800 -0.167 0.000 1.090 47 F CA 2.185 60.066 58.000 -0.198 0.000 1.293 47 F CB -0.886 38.088 39.000 -0.043 0.000 1.013 47 F HN -0.084 nan 8.300 nan 0.000 0.486 48 A N 0.196 122.947 122.820 -0.114 0.000 2.125 48 A HA -0.086 4.216 4.320 -0.030 0.000 0.219 48 A C 2.153 179.621 177.584 -0.195 0.000 1.156 48 A CA 1.382 53.334 52.037 -0.140 0.000 0.671 48 A CB -1.093 17.912 19.000 0.007 0.000 0.794 48 A HN 0.516 nan 8.150 nan 0.000 0.459 49 L N -0.686 120.383 121.223 -0.256 0.000 2.395 49 L HA 0.090 4.413 4.340 -0.030 0.000 0.218 49 L C 0.189 176.915 176.870 -0.241 0.000 1.130 49 L CA -0.016 54.709 54.840 -0.192 0.000 0.826 49 L CB -0.329 41.625 42.059 -0.175 0.000 0.941 49 L HN 0.272 nan 8.230 nan 0.000 0.451 50 L N 0.631 121.604 121.223 -0.416 0.000 2.313 50 L HA 0.162 4.484 4.340 -0.030 0.000 0.282 50 L C -0.060 176.708 176.870 -0.169 0.000 1.092 50 L CA -0.476 54.174 54.840 -0.317 0.000 0.831 50 L CB 0.386 42.172 42.059 -0.455 0.000 1.159 50 L HN -0.005 nan 8.230 nan 0.000 0.442 51 D N 2.537 122.890 120.400 -0.079 0.000 2.368 51 D HA -0.004 4.619 4.640 -0.030 0.000 0.240 51 D C 0.947 177.189 176.300 -0.096 0.000 1.169 51 D CA -0.149 53.801 54.000 -0.083 0.000 0.906 51 D CB 1.182 41.956 40.800 -0.043 0.000 1.187 51 D HN 0.366 nan 8.370 nan 0.000 0.435 52 K N 0.748 121.013 120.400 -0.225 0.000 2.283 52 K HA -0.118 4.184 4.320 -0.030 0.000 0.202 52 K C 0.608 177.145 176.600 -0.106 0.000 1.048 52 K CA 0.855 56.928 56.287 -0.356 0.000 0.948 52 K CB 0.099 32.403 32.500 -0.327 0.000 0.742 52 K HN 0.491 nan 8.250 nan 0.000 0.458 53 D N 0.169 120.548 120.400 -0.034 0.000 2.395 53 D HA -0.053 4.569 4.640 -0.030 0.000 0.226 53 D C 0.637 176.994 176.300 0.095 0.000 1.146 53 D CA -0.343 53.673 54.000 0.027 0.000 0.830 53 D CB -0.319 40.485 40.800 0.006 0.000 0.958 53 D HN -0.030 nan 8.370 nan 0.000 0.501 54 I N 1.632 122.281 120.570 0.132 0.000 2.710 54 I HA -0.011 4.141 4.170 -0.030 0.000 0.286 54 I C -0.420 175.872 176.117 0.291 0.000 1.181 54 I CA 0.341 61.758 61.300 0.194 0.000 1.430 54 I CB 0.335 38.443 38.000 0.180 0.000 1.367 54 I HN 0.228 nan 8.210 nan 0.000 0.577 55 H N 8.095 127.277 119.070 0.186 0.000 2.762 55 H HA 0.180 4.719 4.556 -0.029 0.000 0.310 55 H C -1.767 173.741 175.328 0.300 0.000 1.004 55 H CA -0.681 55.495 56.048 0.213 0.000 1.267 55 H CB 0.953 30.792 29.762 0.129 0.000 1.437 55 H HN 0.583 nan 8.280 nan 0.000 0.498 56 Y N 6.725 127.032 120.300 0.012 0.000 2.385 56 Y HA 0.261 4.792 4.550 -0.031 0.000 0.341 56 Y C -1.750 174.181 175.900 0.051 0.000 0.965 56 Y CA -0.817 57.317 58.100 0.056 0.000 1.180 56 Y CB 0.347 38.894 38.460 0.144 0.000 1.139 56 Y HN 0.524 nan 8.280 nan 0.000 0.502 57 F N 8.054 127.775 119.950 -0.382 0.000 2.536 57 F HA 0.531 5.042 4.527 -0.027 0.000 0.322 57 F C -1.487 174.224 175.800 -0.149 0.000 1.144 57 F CA -1.291 56.568 58.000 -0.236 0.000 0.924 57 F CB 1.465 40.259 39.000 -0.343 0.000 1.181 57 F HN 0.470 nan 8.300 nan 0.000 0.438 58 M N 10.274 129.558 119.600 -0.527 0.000 2.022 58 M HA 0.468 4.931 4.480 -0.030 0.000 0.298 58 M C -2.857 173.061 176.300 -0.636 0.000 0.909 58 M CA -1.913 53.098 55.300 -0.480 0.000 0.914 58 M CB 1.594 34.154 32.600 -0.068 0.000 1.486 58 M HN 0.263 nan 8.290 nan 0.000 0.415 59 P HA 0.221 nan 4.420 nan 0.000 0.276 59 P C -0.936 176.259 177.300 -0.175 0.000 1.252 59 P CA -0.346 62.473 63.100 -0.468 0.000 0.802 59 P CB 0.819 32.434 31.700 -0.142 0.000 1.035 60 L N 1.050 122.148 121.223 -0.207 0.000 2.439 60 L HA 0.367 4.689 4.340 -0.030 0.000 0.269 60 L C 1.245 178.104 176.870 -0.018 0.000 1.179 60 L CA -0.078 54.633 54.840 -0.215 0.000 0.828 60 L CB -0.038 41.883 42.059 -0.231 0.000 1.106 60 L HN 0.388 nan 8.230 nan 0.000 0.467 61 R N 0.581 121.058 120.500 -0.038 0.000 2.599 61 R HA 0.549 4.871 4.340 -0.030 0.000 0.295 61 R C -0.814 175.412 176.300 -0.125 0.000 0.963 61 R CA -0.385 55.601 56.100 -0.190 0.000 0.883 61 R CB 1.995 32.153 30.300 -0.238 0.000 1.171 61 R HN 0.837 nan 8.270 nan 0.000 0.450 62 T N -0.308 114.156 114.554 -0.151 0.000 2.916 62 T HA 0.423 4.755 4.350 -0.030 0.000 0.292 62 T C -0.524 174.127 174.700 -0.081 0.000 1.064 62 T CA -1.083 60.968 62.100 -0.083 0.000 1.011 62 T CB 1.432 70.269 68.868 -0.051 0.000 1.152 62 T HN 0.423 nan 8.240 nan 0.000 0.510 63 N N 2.556 121.226 118.700 -0.050 0.000 2.406 63 N HA 0.313 5.035 4.740 -0.030 0.000 0.251 63 N C -0.489 175.004 175.510 -0.028 0.000 1.069 63 N CA -0.490 52.536 53.050 -0.039 0.000 0.947 63 N CB 0.697 39.167 38.487 -0.028 0.000 1.111 63 N HN 0.405 nan 8.380 nan 0.000 0.497 64 R N 1.539 122.023 120.500 -0.027 0.000 2.750 64 R HA 0.450 4.772 4.340 -0.030 0.000 0.281 64 R C 0.365 176.660 176.300 -0.008 0.000 0.972 64 R CA -0.867 55.225 56.100 -0.014 0.000 0.912 64 R CB 1.344 31.637 30.300 -0.011 0.000 1.187 64 R HN 0.356 nan 8.270 nan 0.000 0.464 65 M N 2.130 121.729 119.600 -0.003 0.000 2.250 65 M HA 0.071 4.534 4.480 -0.030 0.000 0.325 65 M C 1.918 178.222 176.300 0.005 0.000 1.084 65 M CA 0.235 55.536 55.300 0.001 0.000 1.161 65 M CB -0.088 32.514 32.600 0.002 0.000 1.481 65 M HN 0.595 nan 8.290 nan 0.000 0.449 66 I N 1.310 121.884 120.570 0.008 0.000 2.248 66 I HA -0.305 3.847 4.170 -0.030 0.000 0.248 66 I C 2.147 178.272 176.117 0.014 0.000 1.107 66 I CA 1.196 62.503 61.300 0.013 0.000 1.373 66 I CB -0.332 37.676 38.000 0.013 0.000 1.055 66 I HN 0.598 nan 8.210 nan 0.000 0.418 67 R N 0.933 121.440 120.500 0.011 0.000 2.285 67 R HA -0.063 4.260 4.340 -0.030 0.000 0.213 67 R C 0.747 177.054 176.300 0.012 0.000 1.068 67 R CA 0.857 56.963 56.100 0.011 0.000 1.004 67 R CB -0.486 29.819 30.300 0.008 0.000 0.873 67 R HN 0.529 nan 8.270 nan 0.000 0.467 68 E N -1.128 119.080 120.200 0.012 0.000 2.887 68 E HA 0.146 4.478 4.350 -0.030 0.000 0.206 68 E C 1.072 177.682 176.600 0.018 0.000 0.983 68 E CA -0.123 56.285 56.400 0.013 0.000 1.141 68 E CB 0.936 30.642 29.700 0.010 0.000 1.061 68 E HN 0.227 nan 8.360 nan 0.000 0.468 69 G N 1.959 110.772 108.800 0.022 0.000 2.498 69 G HA2 -0.268 3.675 3.960 -0.030 0.000 0.219 69 G HA3 -0.268 3.675 3.960 -0.030 0.000 0.219 69 G C 1.391 176.321 174.900 0.050 0.000 1.119 69 G CA 0.587 45.705 45.100 0.031 0.000 0.766 69 G HN 0.257 nan 8.290 nan 0.000 0.552 70 E N 0.633 120.861 120.200 0.047 0.000 2.502 70 E HA 0.033 4.365 4.350 -0.030 0.000 0.194 70 E C 1.563 178.202 176.600 0.065 0.000 1.062 70 E CA 0.086 56.521 56.400 0.058 0.000 0.867 70 E CB -0.292 29.430 29.700 0.036 0.000 0.888 70 E HN 0.467 nan 8.360 nan 0.000 0.510 71 L N 0.584 121.838 121.223 0.052 0.000 2.769 71 L HA 0.230 4.552 4.340 -0.030 0.000 0.240 71 L C 2.159 179.055 176.870 0.043 0.000 1.163 71 L CA -0.106 54.765 54.840 0.051 0.000 0.962 71 L CB 0.085 42.162 42.059 0.030 0.000 1.258 71 L HN 0.070 nan 8.230 nan 0.000 0.513 72 E N 0.715 120.936 120.200 0.035 0.000 2.051 72 E HA -0.162 4.170 4.350 -0.030 0.000 0.192 72 E C -0.127 176.387 176.600 -0.143 0.000 0.991 72 E CA 1.243 57.597 56.400 -0.078 0.000 0.799 72 E CB 0.198 29.826 29.700 -0.122 0.000 0.748 72 E HN 0.311 nan 8.360 nan 0.000 0.449 73 Y N 0.693 121.067 120.300 0.123 0.000 2.334 73 Y HA 0.147 4.679 4.550 -0.030 0.000 0.328 73 Y C 0.492 176.472 175.900 0.134 0.000 1.130 73 Y CA -0.797 57.400 58.100 0.160 0.000 1.163 73 Y CB 1.569 40.228 38.460 0.331 0.000 1.207 73 Y HN -0.041 nan 8.280 nan 0.000 0.471 74 S N 0.828 116.699 115.700 0.285 0.000 2.579 74 S HA 0.583 5.036 4.470 -0.030 0.000 0.275 74 S C 0.424 175.208 174.600 0.306 0.000 1.345 74 S CA -0.358 57.971 58.200 0.216 0.000 1.031 74 S CB 1.018 64.299 63.200 0.135 0.000 0.892 74 S HN 0.894 nan 8.310 nan 0.000 0.529 75 G N 0.147 109.084 108.800 0.228 0.000 2.671 75 G HA2 0.336 4.279 3.960 -0.030 0.000 0.275 75 G HA3 0.336 4.279 3.960 -0.030 0.000 0.275 75 G C 0.139 175.153 174.900 0.190 0.000 1.368 75 G CA -0.555 44.665 45.100 0.200 0.000 1.044 75 G HN 0.663 nan 8.290 nan 0.000 0.543 76 D N -0.106 120.333 120.400 0.064 0.000 2.123 76 D HA -0.117 4.505 4.640 -0.030 0.000 0.196 76 D C 2.158 178.479 176.300 0.035 0.000 0.992 76 D CA 1.255 55.244 54.000 -0.018 0.000 0.833 76 D CB 0.182 40.946 40.800 -0.060 0.000 0.954 76 D HN 0.539 nan 8.370 nan 0.000 0.455 77 Q N 0.692 120.523 119.800 0.051 0.000 2.189 77 Q HA 0.131 4.454 4.340 -0.030 0.000 0.221 77 Q C -0.625 175.418 176.000 0.072 0.000 0.848 77 Q CA -0.120 55.716 55.803 0.055 0.000 1.007 77 Q CB 0.554 29.311 28.738 0.032 0.000 1.116 77 Q HN 0.045 nan 8.270 nan 0.000 0.481 78 D N 1.057 121.519 120.400 0.103 0.000 2.385 78 D HA 0.404 5.027 4.640 -0.030 0.000 0.254 78 D C 0.307 176.674 176.300 0.111 0.000 1.053 78 D CA -0.658 53.400 54.000 0.097 0.000 0.992 78 D CB 1.400 42.262 40.800 0.104 0.000 1.145 78 D HN 0.083 nan 8.370 nan 0.000 0.523 79 L N 0.437 121.699 121.223 0.066 0.000 2.473 79 L HA 0.406 4.728 4.340 -0.030 0.000 0.268 79 L C 0.569 177.448 176.870 0.015 0.000 1.215 79 L CA 0.046 54.912 54.840 0.044 0.000 0.823 79 L CB 0.440 42.500 42.059 0.002 0.000 1.099 79 L HN 0.431 nan 8.230 nan 0.000 0.483 80 A N 0.127 122.934 122.820 -0.020 0.000 2.524 80 A HA 0.469 4.771 4.320 -0.030 0.000 0.286 80 A C 0.244 177.677 177.584 -0.252 0.000 1.203 80 A CA -0.584 51.363 52.037 -0.151 0.000 0.736 80 A CB 0.918 19.916 19.000 -0.003 0.000 1.322 80 A HN 0.785 nan 8.150 nan 0.000 0.424 81 H N -0.866 118.105 119.070 -0.166 0.000 2.384 81 H HA 0.234 4.774 4.556 -0.027 0.000 0.300 81 H C -0.562 174.450 175.328 -0.526 0.000 1.057 81 H CA 1.322 57.173 56.048 -0.328 0.000 1.370 81 H CB 0.043 29.609 29.762 -0.325 0.000 1.417 81 H HN 0.459 nan 8.280 nan 0.000 0.527 82 F N 0.291 120.281 119.950 0.067 0.000 2.565 82 F HA 0.305 4.814 4.527 -0.032 0.000 0.313 82 F C -0.511 175.396 175.800 0.178 0.000 1.091 82 F CA -0.954 57.133 58.000 0.144 0.000 0.915 82 F CB 2.508 41.650 39.000 0.237 0.000 1.208 82 F HN -0.188 nan 8.300 nan 0.000 0.453 83 D N 2.536 123.222 120.400 0.476 0.000 2.411 83 D HA 0.177 4.799 4.640 -0.030 0.000 0.239 83 D C -1.232 175.320 176.300 0.420 0.000 1.307 83 D CA -0.222 54.078 54.000 0.500 0.000 0.930 83 D CB 0.620 41.721 40.800 0.501 0.000 1.395 83 D HN 0.363 nan 8.370 nan 0.000 0.536 84 E N 0.836 121.294 120.200 0.429 0.000 2.227 84 E HA 0.477 4.809 4.350 -0.030 0.000 0.268 84 E C 0.383 177.209 176.600 0.377 0.000 0.907 84 E CA -0.657 55.977 56.400 0.389 0.000 0.786 84 E CB 1.776 31.712 29.700 0.393 0.000 1.191 84 E HN 0.431 nan 8.360 nan 0.000 0.411 85 T N -2.288 112.452 114.554 0.311 0.000 2.910 85 T HA 0.173 4.505 4.350 -0.030 0.000 0.279 85 T C 1.126 175.997 174.700 0.285 0.000 0.989 85 T CA -0.525 61.749 62.100 0.291 0.000 0.968 85 T CB 1.081 70.089 68.868 0.233 0.000 1.135 85 T HN 0.540 nan 8.240 nan 0.000 0.562 86 H N -0.149 119.034 119.070 0.187 0.000 2.421 86 H HA -0.070 4.468 4.556 -0.029 0.000 0.298 86 H C 1.875 177.376 175.328 0.288 0.000 1.087 86 H CA 2.224 58.396 56.048 0.207 0.000 1.330 86 H CB 0.130 29.957 29.762 0.107 0.000 1.388 86 H HN 0.892 nan 8.280 nan 0.000 0.526 87 E N -0.108 120.267 120.200 0.292 0.000 2.047 87 E HA -0.127 4.205 4.350 -0.030 0.000 0.191 87 E C 2.179 178.898 176.600 0.198 0.000 0.987 87 E CA 1.812 58.346 56.400 0.223 0.000 0.799 87 E CB 0.105 29.907 29.700 0.170 0.000 0.752 87 E HN 0.605 nan 8.360 nan 0.000 0.449 88 T N -1.005 113.662 114.554 0.189 0.000 2.904 88 T HA -0.099 4.233 4.350 -0.030 0.000 0.267 88 T C 1.912 176.704 174.700 0.154 0.000 1.059 88 T CA 0.754 62.955 62.100 0.169 0.000 1.137 88 T CB -0.055 68.925 68.868 0.187 0.000 0.879 88 T HN 0.020 nan 8.240 nan 0.000 0.467 89 M N 0.341 120.040 119.600 0.166 0.000 2.159 89 M HA 0.062 4.524 4.480 -0.030 0.000 0.263 89 M C 2.160 178.439 176.300 -0.034 0.000 1.063 89 M CA 1.232 56.611 55.300 0.133 0.000 1.110 89 M CB -1.276 31.440 32.600 0.194 0.000 1.374 89 M HN 0.416 nan 8.290 nan 0.000 0.411 90 Y N 0.936 121.105 120.300 -0.218 0.000 2.224 90 Y HA -0.126 4.406 4.550 -0.029 0.000 0.289 90 Y C 2.254 177.965 175.900 -0.313 0.000 1.146 90 Y CA 1.851 59.634 58.100 -0.529 0.000 1.182 90 Y CB -0.592 37.699 38.460 -0.281 0.000 0.983 90 Y HN 0.240 nan 8.280 nan 0.000 0.524 91 G N -0.255 108.504 108.800 -0.069 0.000 2.408 91 G HA2 -0.197 3.746 3.960 -0.030 0.000 0.217 91 G HA3 -0.197 3.746 3.960 -0.030 0.000 0.217 91 G C 1.711 176.528 174.900 -0.139 0.000 1.150 91 G CA 0.597 45.642 45.100 -0.091 0.000 0.776 91 G HN 0.353 nan 8.290 nan 0.000 0.542 92 R N -0.245 120.209 120.500 -0.076 0.000 2.092 92 R HA 0.057 4.379 4.340 -0.030 0.000 0.231 92 R C 2.391 178.649 176.300 -0.070 0.000 1.119 92 R CA 0.733 56.828 56.100 -0.008 0.000 0.970 92 R CB -0.225 30.171 30.300 0.159 0.000 0.864 92 R HN 0.261 nan 8.270 nan 0.000 0.440 93 I N 0.785 121.210 120.570 -0.242 0.000 2.315 93 I HA -0.197 3.955 4.170 -0.030 0.000 0.248 93 I C 2.185 178.082 176.117 -0.366 0.000 1.117 93 I CA 1.381 62.459 61.300 -0.369 0.000 1.404 93 I CB -0.822 36.822 38.000 -0.592 0.000 1.071 93 I HN 0.143 nan 8.210 nan 0.000 0.419 94 R N 0.547 120.783 120.500 -0.440 0.000 2.096 94 R HA -0.160 4.162 4.340 -0.030 0.000 0.235 94 R C 2.348 178.508 176.300 -0.233 0.000 1.127 94 R CA 1.134 57.022 56.100 -0.353 0.000 0.968 94 R CB -0.166 29.910 30.300 -0.374 0.000 0.861 94 R HN 0.280 nan 8.270 nan 0.000 0.440 95 K N 0.536 120.813 120.400 -0.204 0.000 2.062 95 K HA -0.076 4.227 4.320 -0.030 0.000 0.205 95 K C 1.889 178.377 176.600 -0.186 0.000 1.051 95 K CA 1.043 57.225 56.287 -0.176 0.000 0.941 95 K CB -0.093 32.324 32.500 -0.137 0.000 0.719 95 K HN 0.071 nan 8.250 nan 0.000 0.440 96 V N 1.691 121.482 119.914 -0.204 0.000 2.970 96 V HA -0.119 3.984 4.120 -0.030 0.000 0.260 96 V C 1.691 177.674 176.094 -0.186 0.000 1.100 96 V CA 2.160 64.309 62.300 -0.251 0.000 1.122 96 V CB -0.233 31.334 31.823 -0.427 0.000 0.721 96 V HN 0.626 nan 8.190 nan 0.000 0.483 97 T N -3.373 111.094 114.554 -0.145 0.000 3.105 97 T HA 0.188 4.520 4.350 -0.030 0.000 0.253 97 T C 0.846 175.502 174.700 -0.075 0.000 1.047 97 T CA 0.474 62.546 62.100 -0.046 0.000 0.944 97 T CB 0.146 68.999 68.868 -0.025 0.000 1.016 97 T HN 0.291 nan 8.240 nan 0.000 0.544 98 S N 0.811 116.436 115.700 -0.126 0.000 2.562 98 S HA 0.241 4.694 4.470 -0.030 0.000 0.275 98 S C 0.770 175.268 174.600 -0.171 0.000 1.281 98 S CA -0.629 57.480 58.200 -0.152 0.000 1.045 98 S CB 0.678 63.759 63.200 -0.197 0.000 0.962 98 S HN 0.202 nan 8.310 nan 0.000 0.503 99 D N 2.359 122.667 120.400 -0.153 0.000 2.178 99 D HA -0.111 4.511 4.640 -0.030 0.000 0.201 99 D C 1.716 177.801 176.300 -0.359 0.000 0.980 99 D CA 1.432 55.344 54.000 -0.146 0.000 0.842 99 D CB -0.142 40.616 40.800 -0.071 0.000 0.948 99 D HN 0.495 nan 8.370 nan 0.000 0.472 100 V N -2.185 117.393 119.914 -0.559 0.000 3.633 100 V HA 0.367 4.469 4.120 -0.030 0.000 0.283 100 V C 1.209 176.492 176.094 -1.351 0.000 1.305 100 V CA 0.156 61.721 62.300 -1.224 0.000 1.153 100 V CB -0.134 31.248 31.823 -0.734 0.000 0.950 100 V HN -0.006 nan 8.190 nan 0.000 0.432 101 G N 0.186 108.562 108.800 -0.707 0.000 2.865 101 G HA2 0.212 4.154 3.960 -0.030 0.000 0.292 101 G HA3 0.212 4.154 3.960 -0.030 0.000 0.292 101 G C 0.326 175.064 174.900 -0.269 0.000 0.800 101 G CA -0.450 44.382 45.100 -0.448 0.000 1.838 101 G HN 0.665 nan 8.290 nan 0.000 0.535 102 W N 1.876 123.165 121.300 -0.019 0.000 2.350 102 W HA -0.083 4.559 4.660 -0.031 0.000 0.289 102 W C 2.421 178.929 176.519 -0.017 0.000 1.215 102 W CA 0.495 57.831 57.345 -0.014 0.000 1.236 102 W CB 0.107 29.559 29.460 -0.012 0.000 1.130 102 W HN 0.547 nan 8.180 nan 0.000 0.541 103 A N 0.065 122.978 122.820 0.156 0.000 2.070 103 A HA -0.122 4.180 4.320 -0.030 0.000 0.220 103 A C 1.434 179.045 177.584 0.044 0.000 1.159 103 A CA 1.310 53.395 52.037 0.079 0.000 0.656 103 A CB -0.206 18.811 19.000 0.029 0.000 0.800 103 A HN 0.166 nan 8.150 nan 0.000 0.453 104 E N -0.521 119.698 120.200 0.031 0.000 3.105 104 E HA 0.144 4.477 4.350 -0.030 0.000 0.198 104 E C -1.173 175.458 176.600 0.051 0.000 0.976 104 E CA -0.137 56.280 56.400 0.027 0.000 1.219 104 E CB 0.074 29.766 29.700 -0.013 0.000 1.081 104 E HN 0.406 nan 8.360 nan 0.000 0.464 105 N N 1.954 120.712 118.700 0.096 0.000 2.594 105 N HA 0.193 4.915 4.740 -0.030 0.000 0.280 105 N C -2.805 172.812 175.510 0.179 0.000 1.156 105 N CA -1.446 51.679 53.050 0.125 0.000 0.831 105 N CB 1.569 40.120 38.487 0.108 0.000 1.379 105 N HN -0.183 nan 8.380 nan 0.000 0.536 106 P HA 0.238 nan 4.420 nan 0.000 0.268 106 P C -2.697 174.646 177.300 0.072 0.000 1.205 106 P CA -0.769 62.380 63.100 0.082 0.000 0.771 106 P CB 0.040 31.776 31.700 0.061 0.000 0.858 107 P HA 0.063 nan 4.420 nan 0.000 0.272 107 P C -0.011 177.320 177.300 0.052 0.000 1.223 107 P CA -0.016 63.125 63.100 0.068 0.000 0.784 107 P CB 0.561 32.314 31.700 0.088 0.000 0.923 108 S N 1.255 116.982 115.700 0.046 0.000 2.617 108 S HA 0.273 4.726 4.470 -0.030 0.000 0.259 108 S C 0.439 175.056 174.600 0.029 0.000 1.301 108 S CA -0.465 57.753 58.200 0.030 0.000 0.984 108 S CB 0.145 63.354 63.200 0.015 0.000 0.954 108 S HN 0.339 nan 8.310 nan 0.000 0.572 109 R N 1.165 121.680 120.500 0.025 0.000 2.360 109 R HA 0.435 4.757 4.340 -0.030 0.000 0.318 109 R C -0.393 175.933 176.300 0.044 0.000 0.950 109 R CA -0.405 55.710 56.100 0.025 0.000 0.837 109 R CB 1.506 31.829 30.300 0.038 0.000 1.165 109 R HN 0.748 nan 8.270 nan 0.000 0.458 110 T N -0.383 114.184 114.554 0.021 0.000 2.932 110 T HA 0.667 4.999 4.350 -0.030 0.000 0.289 110 T C -0.450 174.277 174.700 0.046 0.000 1.039 110 T CA -1.051 61.066 62.100 0.028 0.000 1.024 110 T CB 2.137 70.995 68.868 -0.017 0.000 1.090 110 T HN 0.373 nan 8.240 nan 0.000 0.496 111 R N 0.646 121.177 120.500 0.052 0.000 2.514 111 R HA 0.457 4.780 4.340 -0.030 0.000 0.296 111 R C -1.834 174.470 176.300 0.006 0.000 1.012 111 R CA -0.549 55.587 56.100 0.060 0.000 0.897 111 R CB 0.583 30.897 30.300 0.024 0.000 1.184 111 R HN 0.879 nan 8.270 nan 0.000 0.440 112 H N 3.996 123.053 119.070 -0.023 0.000 2.685 112 H HA 0.317 4.858 4.556 -0.025 0.000 0.286 112 H C -0.708 174.637 175.328 0.029 0.000 1.102 112 H CA -0.575 55.469 56.048 -0.007 0.000 1.254 112 H CB 0.843 30.554 29.762 -0.086 0.000 1.397 112 H HN 0.256 nan 8.280 nan 0.000 0.473 113 L N 4.899 126.210 121.223 0.146 0.000 2.283 113 L HA 0.279 4.602 4.340 -0.030 0.000 0.287 113 L C -0.784 176.183 176.870 0.162 0.000 1.073 113 L CA -0.285 54.620 54.840 0.108 0.000 0.822 113 L CB 0.341 42.440 42.059 0.067 0.000 1.186 113 L HN 0.364 nan 8.230 nan 0.000 0.436 114 V N 4.721 124.731 119.914 0.161 0.000 2.435 114 V HA 0.762 4.864 4.120 -0.030 0.000 0.290 114 V C 0.118 176.341 176.094 0.216 0.000 1.030 114 V CA -0.213 62.210 62.300 0.205 0.000 0.881 114 V CB 1.306 33.273 31.823 0.239 0.000 0.983 114 V HN 0.869 nan 8.190 nan 0.000 0.445 115 S N 3.065 118.862 115.700 0.162 0.000 2.727 115 S HA 0.525 4.977 4.470 -0.030 0.000 0.278 115 S C -0.579 174.072 174.600 0.085 0.000 1.186 115 S CA -0.476 57.806 58.200 0.136 0.000 0.836 115 S CB 1.225 64.479 63.200 0.089 0.000 1.186 115 S HN 0.901 nan 8.310 nan 0.000 0.499 116 N N -0.167 118.567 118.700 0.058 0.000 2.758 116 N HA -0.125 4.597 4.740 -0.030 0.000 0.248 116 N C -0.792 174.723 175.510 0.009 0.000 1.076 116 N CA 0.871 53.931 53.050 0.018 0.000 0.696 116 N CB -1.743 36.744 38.487 0.000 0.000 0.979 116 N HN 0.374 nan 8.380 nan 0.000 0.550 117 V N 1.121 121.058 119.914 0.038 0.000 2.439 117 V HA 0.257 4.359 4.120 -0.030 0.000 0.271 117 V C 0.934 177.033 176.094 0.008 0.000 1.040 117 V CA -0.033 62.294 62.300 0.045 0.000 1.002 117 V CB 0.376 32.256 31.823 0.096 0.000 1.000 117 V HN 0.189 nan 8.190 nan 0.000 0.477 118 I N 5.686 126.242 120.570 -0.023 0.000 2.406 118 I HA 0.473 4.626 4.170 -0.030 0.000 0.290 118 I C -0.429 175.738 176.117 0.083 0.000 0.999 118 I CA -0.752 60.567 61.300 0.031 0.000 1.124 118 I CB 1.937 39.982 38.000 0.074 0.000 1.289 118 I HN 0.256 nan 8.210 nan 0.000 0.441 119 V N 5.931 125.925 119.914 0.134 0.000 2.435 119 V HA 0.447 4.549 4.120 -0.030 0.000 0.290 119 V C -0.113 176.145 176.094 0.274 0.000 1.030 119 V CA -0.727 61.664 62.300 0.151 0.000 0.881 119 V CB 1.666 33.488 31.823 -0.001 0.000 0.983 119 V HN 0.665 nan 8.190 nan 0.000 0.445 120 K N 3.172 123.782 120.400 0.349 0.000 2.426 120 K HA 0.496 4.798 4.320 -0.030 0.000 0.254 120 K C -0.566 176.228 176.600 0.324 0.000 0.936 120 K CA -0.562 55.915 56.287 0.317 0.000 0.801 120 K CB 1.832 34.511 32.500 0.298 0.000 1.139 120 K HN 0.789 nan 8.250 nan 0.000 0.424 121 E N 1.940 122.306 120.200 0.277 0.000 2.313 121 E HA 0.068 4.400 4.350 -0.030 0.000 0.276 121 E C 0.043 176.688 176.600 0.074 0.000 1.031 121 E CA -0.311 56.223 56.400 0.223 0.000 0.857 121 E CB 1.278 31.101 29.700 0.205 0.000 1.040 121 E HN 0.673 nan 8.360 nan 0.000 0.408 122 T N -0.850 113.689 114.554 -0.024 0.000 2.849 122 T HA 0.402 4.734 4.350 -0.030 0.000 0.276 122 T C 1.226 175.894 174.700 -0.053 0.000 0.971 122 T CA -0.246 61.833 62.100 -0.034 0.000 0.949 122 T CB 1.274 70.112 68.868 -0.050 0.000 1.093 122 T HN 0.415 nan 8.240 nan 0.000 0.545 123 A N 0.364 123.158 122.820 -0.044 0.000 2.024 123 A HA 0.127 4.429 4.320 -0.030 0.000 0.220 123 A C 1.381 178.929 177.584 -0.061 0.000 1.164 123 A CA 0.977 52.988 52.037 -0.043 0.000 0.643 123 A CB -1.228 17.751 19.000 -0.035 0.000 0.806 123 A HN 0.854 nan 8.150 nan 0.000 0.451 124 T N 2.341 116.845 114.554 -0.084 0.000 2.728 124 T HA 0.451 4.783 4.350 -0.030 0.000 0.296 124 T C -2.687 171.914 174.700 -0.166 0.000 0.940 124 T CA -1.158 60.879 62.100 -0.106 0.000 1.013 124 T CB 1.186 69.993 68.868 -0.101 0.000 0.912 124 T HN 0.057 nan 8.240 nan 0.000 0.484 125 P HA 0.086 nan 4.420 nan 0.000 0.265 125 P C 0.308 177.456 177.300 -0.253 0.000 1.187 125 P CA 0.401 63.400 63.100 -0.168 0.000 0.766 125 P CB 0.250 31.896 31.700 -0.090 0.000 0.820 126 D N -1.021 119.150 120.400 -0.382 0.000 3.079 126 D HA -0.127 4.495 4.640 -0.030 0.000 0.214 126 D C -0.491 175.436 176.300 -0.621 0.000 1.145 126 D CA 1.451 55.204 54.000 -0.412 0.000 0.958 126 D CB -1.828 38.894 40.800 -0.131 0.000 1.117 126 D HN 0.337 nan 8.370 nan 0.000 0.416 127 T N 0.330 114.392 114.554 -0.818 0.000 2.812 127 T HA 0.640 4.972 4.350 -0.030 0.000 0.282 127 T C -0.247 174.032 174.700 -0.701 0.000 0.990 127 T CA -0.449 61.329 62.100 -0.537 0.000 0.960 127 T CB 1.009 69.738 68.868 -0.232 0.000 0.948 127 T HN -0.085 nan 8.240 nan 0.000 0.438 128 F N 1.079 121.072 119.950 0.072 0.000 2.540 128 F HA 0.443 4.952 4.527 -0.030 0.000 0.317 128 F C 0.544 176.404 175.800 0.101 0.000 1.104 128 F CA -1.151 56.895 58.000 0.076 0.000 0.913 128 F CB 1.670 40.698 39.000 0.046 0.000 1.170 128 F HN 0.389 nan 8.300 nan 0.000 0.450 129 E N 2.299 122.689 120.200 0.317 0.000 2.167 129 E HA 0.531 4.864 4.350 -0.030 0.000 0.284 129 E C -1.155 175.695 176.600 0.416 0.000 1.016 129 E CA -0.551 56.054 56.400 0.341 0.000 0.817 129 E CB 1.813 31.710 29.700 0.328 0.000 1.080 129 E HN 0.307 nan 8.360 nan 0.000 0.397 130 V N 3.427 123.524 119.914 0.306 0.000 2.540 130 V HA 0.290 4.392 4.120 -0.030 0.000 0.302 130 V C -0.371 175.696 176.094 -0.045 0.000 1.035 130 V CA -1.034 61.366 62.300 0.167 0.000 0.873 130 V CB 1.810 33.751 31.823 0.198 0.000 0.992 130 V HN 0.573 nan 8.190 nan 0.000 0.428 131 N N 2.507 120.949 118.700 -0.430 0.000 2.400 131 N HA 0.722 5.444 4.740 -0.030 0.000 0.288 131 N C -0.718 174.652 175.510 -0.233 0.000 1.024 131 N CA -0.146 52.550 53.050 -0.590 0.000 0.894 131 N CB 1.698 39.325 38.487 -1.434 0.000 1.173 131 N HN 0.921 nan 8.380 nan 0.000 0.487 132 S N 1.436 117.055 115.700 -0.134 0.000 2.536 132 S HA 0.835 5.287 4.470 -0.030 0.000 0.271 132 S C -0.979 173.622 174.600 0.002 0.000 1.134 132 S CA -1.026 57.135 58.200 -0.064 0.000 0.897 132 S CB 1.161 64.271 63.200 -0.150 0.000 1.094 132 S HN 0.655 nan 8.310 nan 0.000 0.473 133 A N 1.833 124.668 122.820 0.025 0.000 2.282 133 A HA 0.968 5.271 4.320 -0.030 0.000 0.319 133 A C -0.516 177.153 177.584 0.141 0.000 1.121 133 A CA -0.849 51.200 52.037 0.020 0.000 0.836 133 A CB 0.286 19.269 19.000 -0.029 0.000 1.146 133 A HN 1.747 nan 8.150 nan 0.000 0.494 134 F N -1.278 118.680 119.950 0.014 0.000 2.654 134 F HA 0.769 5.277 4.527 -0.031 0.000 0.308 134 F C -1.534 174.301 175.800 0.059 0.000 1.108 134 F CA -1.281 56.741 58.000 0.038 0.000 0.957 134 F CB 0.908 39.939 39.000 0.051 0.000 1.309 134 F HN 0.289 nan 8.300 nan 0.000 0.446 135 I N 3.256 123.975 120.570 0.249 0.000 2.378 135 I HA 0.438 4.591 4.170 -0.030 0.000 0.291 135 I C -1.073 175.248 176.117 0.340 0.000 0.992 135 I CA -0.582 60.855 61.300 0.229 0.000 1.154 135 I CB 1.836 39.908 38.000 0.120 0.000 1.315 135 I HN 0.736 nan 8.210 nan 0.000 0.448 136 L N 7.315 128.779 121.223 0.403 0.000 2.280 136 L HA 0.422 4.744 4.340 -0.030 0.000 0.287 136 L C -1.397 175.588 176.870 0.191 0.000 1.023 136 L CA -0.740 54.172 54.840 0.120 0.000 0.819 136 L CB 0.716 42.727 42.059 -0.079 0.000 1.212 136 L HN 0.555 nan 8.230 nan 0.000 0.420 137 Y N 5.988 126.275 120.300 -0.023 0.000 2.385 137 Y HA 0.397 4.927 4.550 -0.034 0.000 0.341 137 Y C -0.382 175.510 175.900 -0.013 0.000 0.965 137 Y CA -0.483 57.617 58.100 0.001 0.000 1.180 137 Y CB 0.485 38.934 38.460 -0.018 0.000 1.139 137 Y HN 0.486 nan 8.280 nan 0.000 0.502 138 R N 6.305 126.651 120.500 -0.256 0.000 2.387 138 R HA 0.293 4.615 4.340 -0.030 0.000 0.314 138 R C -1.502 174.626 176.300 -0.287 0.000 0.958 138 R CA -0.375 55.637 56.100 -0.146 0.000 0.846 138 R CB 1.118 31.435 30.300 0.029 0.000 1.147 138 R HN 0.898 nan 8.270 nan 0.000 0.447 139 N N 3.681 122.319 118.700 -0.103 0.000 2.399 139 N HA 0.258 4.980 4.740 -0.030 0.000 0.284 139 N C -1.420 174.084 175.510 -0.009 0.000 1.025 139 N CA -0.432 52.584 53.050 -0.056 0.000 0.885 139 N CB 1.866 40.406 38.487 0.088 0.000 1.339 139 N HN 0.536 nan 8.380 nan 0.000 0.487 140 R N 4.911 125.400 120.500 -0.018 0.000 2.561 140 R HA 0.463 4.785 4.340 -0.030 0.000 0.297 140 R C 0.546 176.848 176.300 0.003 0.000 0.969 140 R CA -0.231 55.868 56.100 -0.001 0.000 0.879 140 R CB 0.948 31.246 30.300 -0.002 0.000 1.178 140 R HN 0.728 nan 8.270 nan 0.000 0.445 141 L N 1.096 122.326 121.223 0.012 0.000 6.267 141 L HA -0.472 3.851 4.340 -0.030 0.000 0.053 141 L C 1.296 178.171 176.870 0.009 0.000 2.435 141 L CA 1.686 56.532 54.840 0.011 0.000 1.548 141 L CB -0.996 41.067 42.059 0.007 0.000 2.870 141 L HN 0.784 nan 8.230 nan 0.000 1.048 142 E N -0.391 119.811 120.200 0.003 0.000 2.021 142 E HA -0.019 4.313 4.350 -0.030 0.000 0.189 142 E C 1.481 178.082 176.600 0.003 0.000 0.980 142 E CA 1.401 57.802 56.400 0.003 0.000 0.803 142 E CB 0.101 29.800 29.700 -0.002 0.000 0.766 142 E HN 0.345 nan 8.360 nan 0.000 0.449 143 R N -0.058 120.440 120.500 -0.005 0.000 2.538 143 R HA 0.143 4.465 4.340 -0.030 0.000 0.372 143 R C -0.198 176.088 176.300 -0.023 0.000 0.950 143 R CA -0.079 56.016 56.100 -0.008 0.000 1.168 143 R CB 0.875 31.170 30.300 -0.009 0.000 1.542 143 R HN 0.093 nan 8.270 nan 0.000 0.536 144 Q N 1.767 121.549 119.800 -0.029 0.000 2.293 144 Q HA 0.229 4.551 4.340 -0.030 0.000 0.263 144 Q C -1.087 174.860 176.000 -0.089 0.000 1.002 144 Q CA 0.261 56.033 55.803 -0.052 0.000 0.910 144 Q CB 1.029 29.743 28.738 -0.040 0.000 1.185 144 Q HN -0.107 nan 8.270 nan 0.000 0.401 145 V N 5.126 124.960 119.914 -0.132 0.000 2.525 145 V HA 0.324 4.426 4.120 -0.030 0.000 0.299 145 V C -1.005 174.923 176.094 -0.276 0.000 1.034 145 V CA -0.866 61.284 62.300 -0.250 0.000 0.863 145 V CB 1.984 33.656 31.823 -0.253 0.000 0.999 145 V HN 0.802 nan 8.190 nan 0.000 0.423 146 D N 5.529 125.729 120.400 -0.333 0.000 2.408 146 D HA 0.528 5.151 4.640 -0.030 0.000 0.243 146 D C -0.566 175.411 176.300 -0.538 0.000 1.075 146 D CA -0.155 53.590 54.000 -0.424 0.000 0.832 146 D CB 2.910 43.493 40.800 -0.362 0.000 1.162 146 D HN 0.351 nan 8.370 nan 0.000 0.515 147 I N 2.451 122.704 120.570 -0.529 0.000 2.328 147 I HA 0.272 4.425 4.170 -0.030 0.000 0.287 147 I C -0.412 175.483 176.117 -0.371 0.000 1.012 147 I CA -0.638 60.464 61.300 -0.331 0.000 1.195 147 I CB 0.405 38.316 38.000 -0.148 0.000 1.350 147 I HN 0.078 nan 8.210 nan 0.000 0.464 148 F N 4.814 124.791 119.950 0.044 0.000 2.425 148 F HA 0.786 5.308 4.527 -0.008 0.000 0.331 148 F C 0.536 176.391 175.800 0.092 0.000 1.085 148 F CA -0.535 57.543 58.000 0.130 0.000 1.028 148 F CB 1.583 40.797 39.000 0.356 0.000 1.177 148 F HN 0.422 nan 8.300 nan 0.000 0.487 149 A N 1.209 124.100 122.820 0.119 0.000 2.539 149 A HA 0.960 5.262 4.320 -0.030 0.000 0.296 149 A C -0.405 176.895 177.584 -0.474 0.000 1.073 149 A CA -0.072 51.831 52.037 -0.222 0.000 0.700 149 A CB 1.697 20.612 19.000 -0.142 0.000 1.296 149 A HN 1.208 nan 8.150 nan 0.000 0.405 150 G N -0.046 108.162 108.800 -0.988 0.000 2.335 150 G HA2 0.549 4.491 3.960 -0.030 0.000 0.291 150 G HA3 0.549 4.491 3.960 -0.030 0.000 0.291 150 G C -1.423 173.064 174.900 -0.689 0.000 1.261 150 G CA 0.059 44.720 45.100 -0.731 0.000 0.871 150 G HN 1.320 nan 8.290 nan 0.000 0.491 151 E N -0.786 119.285 120.200 -0.216 0.000 2.343 151 E HA 0.772 5.105 4.350 -0.030 0.000 0.270 151 E C -0.991 175.705 176.600 0.160 0.000 0.895 151 E CA -1.073 55.326 56.400 -0.001 0.000 0.767 151 E CB 2.464 32.141 29.700 -0.039 0.000 1.248 151 E HN 0.471 nan 8.360 nan 0.000 0.440 152 R N 1.369 121.953 120.500 0.141 0.000 2.494 152 R HA 0.457 4.779 4.340 -0.030 0.000 0.305 152 R C -0.574 175.729 176.300 0.005 0.000 0.959 152 R CA -0.879 55.259 56.100 0.063 0.000 0.864 152 R CB 1.961 32.273 30.300 0.019 0.000 1.159 152 R HN 0.439 nan 8.270 nan 0.000 0.446 153 R N 2.148 122.665 120.500 0.028 0.000 2.272 153 R HA 0.268 4.591 4.340 -0.030 0.000 0.323 153 R C -1.061 175.331 176.300 0.152 0.000 1.002 153 R CA -0.741 55.419 56.100 0.102 0.000 0.900 153 R CB 1.124 31.526 30.300 0.170 0.000 1.151 153 R HN 0.460 nan 8.270 nan 0.000 0.507 154 D N 1.448 121.961 120.400 0.188 0.000 2.228 154 D HA 0.331 4.953 4.640 -0.030 0.000 0.247 154 D C -0.448 175.990 176.300 0.230 0.000 0.995 154 D CA -0.595 53.539 54.000 0.224 0.000 0.903 154 D CB 2.439 43.423 40.800 0.307 0.000 1.205 154 D HN 0.027 nan 8.370 nan 0.000 0.459 155 V N 2.193 122.228 119.914 0.202 0.000 2.384 155 V HA 0.411 4.514 4.120 -0.030 0.000 0.287 155 V C -0.240 175.949 176.094 0.159 0.000 1.020 155 V CA -0.621 61.785 62.300 0.176 0.000 0.850 155 V CB 1.175 33.083 31.823 0.140 0.000 0.987 155 V HN 0.295 nan 8.190 nan 0.000 0.436 156 L N 5.973 127.296 121.223 0.166 0.000 2.362 156 L HA 0.651 4.973 4.340 -0.030 0.000 0.275 156 L C -0.051 176.956 176.870 0.228 0.000 0.998 156 L CA -0.679 54.248 54.840 0.146 0.000 0.820 156 L CB 2.099 44.156 42.059 -0.003 0.000 1.270 156 L HN 0.534 nan 8.230 nan 0.000 0.415 157 R N 2.522 123.117 120.500 0.159 0.000 2.474 157 R HA 0.487 4.810 4.340 -0.030 0.000 0.295 157 R C -0.482 175.878 176.300 0.099 0.000 0.980 157 R CA -1.014 55.144 56.100 0.096 0.000 0.934 157 R CB 1.536 31.834 30.300 -0.003 0.000 1.101 157 R HN 0.486 nan 8.270 nan 0.000 0.469 158 R N 1.183 121.668 120.500 -0.026 0.000 2.458 158 R HA 0.157 4.479 4.340 -0.030 0.000 0.303 158 R C -0.416 175.717 176.300 -0.278 0.000 1.013 158 R CA 0.247 56.119 56.100 -0.379 0.000 1.026 158 R CB 0.734 30.874 30.300 -0.267 0.000 0.948 158 R HN 0.603 nan 8.270 nan 0.000 0.417 159 A N 2.308 124.924 122.820 -0.339 0.000 2.413 159 A HA 0.171 4.473 4.320 -0.030 0.000 0.307 159 A C -0.514 176.965 177.584 -0.174 0.000 1.087 159 A CA -0.730 51.193 52.037 -0.191 0.000 0.750 159 A CB 1.456 20.380 19.000 -0.126 0.000 1.296 159 A HN 0.707 nan 8.150 nan 0.000 0.423 160 D N 1.472 121.802 120.400 -0.116 0.000 2.713 160 D HA 0.169 4.791 4.640 -0.030 0.000 0.229 160 D C -0.454 175.809 176.300 -0.061 0.000 1.136 160 D CA 0.106 54.053 54.000 -0.089 0.000 1.010 160 D CB -0.288 40.469 40.800 -0.072 0.000 1.084 160 D HN 0.607 nan 8.370 nan 0.000 0.495 161 N N -0.313 118.354 118.700 -0.055 0.000 3.038 161 N HA 0.173 4.895 4.740 -0.030 0.000 0.307 161 N C 0.744 176.255 175.510 0.002 0.000 1.441 161 N CA -0.700 52.338 53.050 -0.019 0.000 0.772 161 N CB 0.170 38.653 38.487 -0.006 0.000 1.651 161 N HN -0.283 nan 8.380 nan 0.000 0.593 162 N N -0.705 118.011 118.700 0.026 0.000 2.272 162 N HA -0.062 4.660 4.740 -0.030 0.000 0.185 162 N C 0.733 176.286 175.510 0.072 0.000 1.014 162 N CA 1.056 54.130 53.050 0.040 0.000 0.870 162 N CB -0.332 38.180 38.487 0.042 0.000 0.975 162 N HN 0.471 nan 8.380 nan 0.000 0.433 163 L N -0.899 120.397 121.223 0.122 0.000 2.585 163 L HA 0.281 4.604 4.340 -0.030 0.000 0.226 163 L C 1.506 178.511 176.870 0.225 0.000 1.113 163 L CA 0.411 55.391 54.840 0.233 0.000 0.876 163 L CB -0.110 42.187 42.059 0.395 0.000 1.072 163 L HN 0.223 nan 8.230 nan 0.000 0.468 164 G N -0.941 107.885 108.800 0.044 0.000 2.184 164 G HA2 -0.323 3.619 3.960 -0.030 0.000 0.264 164 G HA3 -0.323 3.619 3.960 -0.030 0.000 0.264 164 G C 0.220 174.809 174.900 -0.519 0.000 0.975 164 G CA 0.246 45.237 45.100 -0.181 0.000 0.642 164 G HN 0.217 nan 8.290 nan 0.000 0.536 165 F N 0.457 120.282 119.950 -0.207 0.000 2.619 165 F HA 0.640 5.150 4.527 -0.029 0.000 0.308 165 F C 0.328 175.948 175.800 -0.299 0.000 1.097 165 F CA -0.196 57.534 58.000 -0.449 0.000 0.953 165 F CB 2.352 40.642 39.000 -1.183 0.000 1.287 165 F HN 0.328 nan 8.300 nan 0.000 0.446 166 S N 1.664 117.342 115.700 -0.035 0.000 2.566 166 S HA 0.789 5.241 4.470 -0.030 0.000 0.298 166 S C -0.935 173.687 174.600 0.036 0.000 1.083 166 S CA -0.832 57.373 58.200 0.008 0.000 0.978 166 S CB 1.702 64.884 63.200 -0.030 0.000 1.073 166 S HN 0.490 nan 8.310 nan 0.000 0.491 167 I N 2.359 122.971 120.570 0.069 0.000 2.312 167 I HA 0.382 4.535 4.170 -0.030 0.000 0.291 167 I C 1.128 177.292 176.117 0.079 0.000 1.031 167 I CA -0.571 60.796 61.300 0.112 0.000 1.293 167 I CB 1.155 39.240 38.000 0.142 0.000 1.403 167 I HN 0.949 nan 8.210 nan 0.000 0.484 168 A N 6.348 129.227 122.820 0.099 0.000 1.956 168 A HA 0.230 4.532 4.320 -0.030 0.000 0.212 168 A C 0.833 178.498 177.584 0.135 0.000 1.188 168 A CA 0.813 52.904 52.037 0.091 0.000 0.675 168 A CB 0.295 19.337 19.000 0.071 0.000 0.845 168 A HN 0.670 nan 8.150 nan 0.000 0.455 169 K N -1.152 119.345 120.400 0.162 0.000 2.542 169 K HA 0.520 4.822 4.320 -0.030 0.000 0.259 169 K C -1.271 175.437 176.600 0.181 0.000 0.932 169 K CA -0.550 55.851 56.287 0.189 0.000 0.820 169 K CB 2.506 35.118 32.500 0.188 0.000 1.345 169 K HN 0.260 nan 8.250 nan 0.000 0.432 170 R N 1.707 122.294 120.500 0.144 0.000 2.515 170 R HA 0.357 4.679 4.340 -0.030 0.000 0.291 170 R C -1.529 174.748 176.300 -0.037 0.000 1.046 170 R CA -0.317 55.819 56.100 0.060 0.000 0.914 170 R CB 1.808 32.133 30.300 0.041 0.000 1.191 170 R HN 0.545 nan 8.270 nan 0.000 0.435 171 T N 5.732 120.291 114.554 0.008 0.000 2.779 171 T HA 0.464 4.797 4.350 -0.030 0.000 0.280 171 T C -0.301 174.314 174.700 -0.142 0.000 0.987 171 T CA -0.440 61.639 62.100 -0.036 0.000 0.966 171 T CB 0.931 69.842 68.868 0.072 0.000 0.933 171 T HN 0.395 nan 8.240 nan 0.000 0.442 172 I N 3.738 124.170 120.570 -0.230 0.000 2.354 172 I HA 0.307 4.459 4.170 -0.030 0.000 0.286 172 I C -0.254 175.745 176.117 -0.195 0.000 1.007 172 I CA -0.371 60.832 61.300 -0.162 0.000 1.167 172 I CB 0.963 38.835 38.000 -0.214 0.000 1.320 172 I HN 0.410 nan 8.210 nan 0.000 0.458 173 L N 6.867 127.994 121.223 -0.162 0.000 2.282 173 L HA 0.383 4.705 4.340 -0.030 0.000 0.287 173 L C -0.378 176.480 176.870 -0.021 0.000 1.075 173 L CA -0.546 54.207 54.840 -0.145 0.000 0.839 173 L CB 0.490 42.395 42.059 -0.255 0.000 1.219 173 L HN 0.426 nan 8.230 nan 0.000 0.434 174 L N 3.212 124.440 121.223 0.009 0.000 2.350 174 L HA 0.234 4.556 4.340 -0.030 0.000 0.275 174 L C 0.432 177.311 176.870 0.014 0.000 1.099 174 L CA 0.260 55.101 54.840 0.003 0.000 0.808 174 L CB 0.906 42.950 42.059 -0.025 0.000 1.149 174 L HN 0.401 nan 8.230 nan 0.000 0.442 175 D N 5.589 125.978 120.400 -0.018 0.000 2.845 175 D HA 0.418 5.040 4.640 -0.030 0.000 0.235 175 D C -0.467 175.823 176.300 -0.016 0.000 1.158 175 D CA 0.263 54.249 54.000 -0.024 0.000 0.990 175 D CB 0.317 41.085 40.800 -0.053 0.000 1.094 175 D HN 0.535 nan 8.370 nan 0.000 0.486 176 A N 0.051 122.868 122.820 -0.005 0.000 2.574 176 A HA 0.512 4.815 4.320 -0.030 0.000 0.297 176 A C 0.703 178.287 177.584 0.000 0.000 1.062 176 A CA -0.553 51.479 52.037 -0.008 0.000 0.686 176 A CB 1.397 20.397 19.000 0.001 0.000 1.285 176 A HN 0.156 nan 8.150 nan 0.000 0.403 177 S N 0.428 116.122 115.700 -0.008 0.000 2.500 177 S HA 0.190 4.642 4.470 -0.030 0.000 0.174 177 S C 0.755 175.375 174.600 0.033 0.000 0.857 177 S CA 1.003 59.205 58.200 0.004 0.000 0.905 177 S CB -0.719 62.468 63.200 -0.020 0.000 0.819 177 S HN 0.807 nan 8.310 nan 0.000 0.557 178 T N 4.023 118.583 114.554 0.011 0.000 2.853 178 T HA 0.367 4.699 4.350 -0.030 0.000 0.298 178 T C -0.494 174.203 174.700 -0.006 0.000 0.978 178 T CA -0.215 61.891 62.100 0.011 0.000 1.152 178 T CB -0.007 68.859 68.868 -0.004 0.000 0.914 178 T HN 0.132 nan 8.240 nan 0.000 0.539 179 L N 4.552 125.771 121.223 -0.006 0.000 2.418 179 L HA 0.183 4.505 4.340 -0.030 0.000 0.274 179 L C 1.257 178.108 176.870 -0.032 0.000 1.135 179 L CA 0.291 55.116 54.840 -0.025 0.000 0.870 179 L CB 0.323 42.355 42.059 -0.045 0.000 1.154 179 L HN 0.670 nan 8.230 nan 0.000 0.462 180 L N 1.426 122.607 121.223 -0.070 0.000 2.395 180 L HA 0.038 4.360 4.340 -0.030 0.000 0.218 180 L C 1.279 178.093 176.870 -0.093 0.000 1.130 180 L CA 0.465 55.247 54.840 -0.097 0.000 0.826 180 L CB -0.080 41.893 42.059 -0.144 0.000 0.941 180 L HN 0.673 nan 8.230 nan 0.000 0.451 181 S N 0.086 115.748 115.700 -0.062 0.000 2.586 181 S HA 0.051 4.503 4.470 -0.030 0.000 0.274 181 S C 1.351 175.968 174.600 0.029 0.000 1.281 181 S CA -0.643 57.563 58.200 0.009 0.000 1.035 181 S CB 0.605 63.929 63.200 0.206 0.000 0.962 181 S HN 0.413 nan 8.310 nan 0.000 0.512 182 N N 2.528 121.241 118.700 0.021 0.000 2.354 182 N HA -0.070 4.652 4.740 -0.030 0.000 0.179 182 N C -0.061 175.461 175.510 0.020 0.000 1.021 182 N CA 0.600 53.658 53.050 0.013 0.000 0.887 182 N CB -0.620 37.870 38.487 0.005 0.000 0.974 182 N HN 0.730 nan 8.380 nan 0.000 0.437 183 N N -0.711 118.014 118.700 0.041 0.000 2.610 183 N HA 0.301 5.024 4.740 -0.030 0.000 0.264 183 N C -1.544 173.995 175.510 0.049 0.000 1.348 183 N CA -0.855 52.209 53.050 0.023 0.000 0.819 183 N CB 0.886 39.376 38.487 0.004 0.000 1.521 183 N HN -0.024 nan 8.380 nan 0.000 0.497 184 L N 1.177 122.400 121.223 -0.000 0.000 2.719 184 L HA 0.349 4.671 4.340 -0.030 0.000 0.236 184 L C 0.842 177.713 176.870 0.002 0.000 1.221 184 L CA -0.394 54.465 54.840 0.032 0.000 1.048 184 L CB 0.389 42.480 42.059 0.053 0.000 1.364 184 L HN 0.826 nan 8.230 nan 0.000 0.447 185 S N -0.272 115.381 115.700 -0.077 0.000 2.603 185 S HA 0.109 4.562 4.470 -0.030 0.000 0.220 185 S C 0.738 175.151 174.600 -0.312 0.000 0.967 185 S CA -0.343 57.761 58.200 -0.160 0.000 0.920 185 S CB 0.029 63.172 63.200 -0.095 0.000 0.773 185 S HN 0.488 nan 8.310 nan 0.000 0.529 186 M N -0.125 119.264 119.600 -0.352 0.000 2.706 186 M HA 0.669 5.131 4.480 -0.030 0.000 0.304 186 M C -1.534 174.346 176.300 -0.700 0.000 1.217 186 M CA -1.134 53.889 55.300 -0.462 0.000 0.922 186 M CB -0.063 32.282 32.600 -0.425 0.000 1.637 186 M HN -0.020 nan 8.290 nan 0.000 0.492 187 F N 0.952 120.655 119.950 -0.412 0.000 2.443 187 F HA 0.658 5.168 4.527 -0.028 0.000 0.335 187 F C -0.563 174.984 175.800 -0.421 0.000 1.104 187 F CA -0.266 57.475 58.000 -0.431 0.000 1.013 187 F CB 1.266 39.823 39.000 -0.739 0.000 1.136 187 F HN 0.425 nan 8.300 nan 0.000 0.470 188 F N 0.000 119.964 119.950 0.023 0.000 2.286 188 F HA 0.000 4.507 4.527 -0.034 0.000 0.279 188 F CA 0.000 57.925 58.000 -0.125 0.000 1.383 188 F CB 0.000 38.850 39.000 -0.250 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574