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 3hqf_1_A DATA FIRST_RESID 0 DATA SEQUENCE HHGSSVFHNW LLEIACENYF VYIKRLSAND TGATGGHQVG LYIPSGIVEK DATA SEQUENCE LFPSINHTRE LNPSVFLTAH VSSHDCPDSE ARAIYYNSRH FGKTRNEKRI DATA SEQUENCE TRWGRGSPLQ DPENTGALTL LAFKLDEQGG DCKEVNIWVC ASTDEEDVIE DATA SEQUENCE TAIGEVIPGA LISGPAGQIL GGL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.409 175.328 0.134 0.000 0.993 0 H CA 0.000 56.083 56.048 0.058 0.000 1.023 0 H CB 0.000 29.781 29.762 0.032 0.000 1.292 1 H N 0.264 119.455 119.070 0.201 0.000 4.331 1 H HA 0.045 4.602 4.556 0.002 0.000 0.283 1 H C 0.850 176.303 175.328 0.209 0.000 0.655 1 H CA 0.579 56.734 56.048 0.177 0.000 0.789 1 H CB -0.520 29.308 29.762 0.109 0.000 1.167 1 H HN 0.828 nan 8.280 nan 0.000 0.316 2 G N 2.064 110.740 108.800 -0.207 0.000 2.672 2 G HA2 0.263 4.224 3.960 0.002 0.000 0.200 2 G HA3 0.263 4.224 3.960 0.002 0.000 0.200 2 G C 0.967 175.459 174.900 -0.680 0.000 1.819 2 G CA 0.713 45.641 45.100 -0.287 0.000 0.902 2 G HN 1.336 nan 8.290 nan 0.000 0.512 3 S N -0.696 114.727 115.700 -0.462 0.000 2.847 3 S HA 0.138 4.609 4.470 0.002 0.000 0.254 3 S C 1.912 176.604 174.600 0.154 0.000 1.039 3 S CA 0.835 58.887 58.200 -0.247 0.000 1.113 3 S CB 0.236 63.471 63.200 0.058 0.000 1.092 3 S HN 0.638 nan 8.310 nan 0.000 0.620 4 S N 2.186 117.980 115.700 0.158 0.000 2.365 4 S HA -0.152 4.319 4.470 0.002 0.000 0.225 4 S C 1.709 176.538 174.600 0.383 0.000 1.039 4 S CA 1.513 59.871 58.200 0.264 0.000 1.033 4 S CB -1.187 62.129 63.200 0.193 0.000 0.887 4 S HN 0.361 nan 8.310 nan 0.000 0.447 5 V N 1.250 121.503 119.914 0.566 0.000 2.295 5 V HA -0.087 4.034 4.120 0.002 0.000 0.246 5 V C 2.194 178.435 176.094 0.244 0.000 1.049 5 V CA 1.927 64.394 62.300 0.278 0.000 1.024 5 V CB -1.176 30.636 31.823 -0.018 0.000 0.648 5 V HN 0.473 nan 8.190 nan 0.000 0.447 6 F N 1.366 121.365 119.950 0.083 0.000 2.043 6 F HA -0.297 4.231 4.527 0.002 0.000 0.297 6 F C 2.489 178.174 175.800 -0.192 0.000 1.118 6 F CA 2.412 60.151 58.000 -0.434 0.000 1.202 6 F CB -1.064 37.812 39.000 -0.208 0.000 0.965 6 F HN 0.348 nan 8.300 nan 0.000 0.482 7 H N -0.438 118.535 119.070 -0.161 0.000 2.352 7 H HA -0.190 4.367 4.556 0.002 0.000 0.299 7 H C 2.145 177.368 175.328 -0.175 0.000 1.097 7 H CA 2.298 58.193 56.048 -0.254 0.000 1.311 7 H CB -0.590 29.107 29.762 -0.108 0.000 1.377 7 H HN 0.348 nan 8.280 nan 0.000 0.504 8 N N -0.802 117.879 118.700 -0.031 0.000 2.188 8 N HA -0.150 4.592 4.740 0.002 0.000 0.184 8 N C 1.669 177.137 175.510 -0.071 0.000 1.018 8 N CA 1.224 54.249 53.050 -0.041 0.000 0.858 8 N CB -0.407 38.130 38.487 0.083 0.000 0.989 8 N HN 0.520 nan 8.380 nan 0.000 0.426 9 W N 0.813 121.975 121.300 -0.231 0.000 2.381 9 W HA 0.031 4.692 4.660 0.002 0.000 0.301 9 W C 1.598 177.924 176.519 -0.323 0.000 1.205 9 W CA 0.961 58.177 57.345 -0.215 0.000 1.285 9 W CB -0.289 29.037 29.460 -0.223 0.000 1.133 9 W HN 0.047 nan 8.180 nan 0.000 0.521 10 L N 0.102 121.102 121.223 -0.371 0.000 2.042 10 L HA -0.281 4.060 4.340 0.002 0.000 0.210 10 L C 2.515 179.077 176.870 -0.514 0.000 1.076 10 L CA 1.328 55.839 54.840 -0.549 0.000 0.749 10 L CB -1.025 40.646 42.059 -0.646 0.000 0.893 10 L HN 0.065 nan 8.230 nan 0.000 0.432 11 L N -0.576 120.365 121.223 -0.471 0.000 2.083 11 L HA -0.224 4.117 4.340 0.002 0.000 0.209 11 L C 2.620 179.317 176.870 -0.288 0.000 1.083 11 L CA 1.283 55.907 54.840 -0.360 0.000 0.752 11 L CB -0.442 41.423 42.059 -0.323 0.000 0.899 11 L HN 0.366 nan 8.230 nan 0.000 0.433 12 E N 0.497 120.508 120.200 -0.315 0.000 2.051 12 E HA -0.233 4.118 4.350 0.002 0.000 0.192 12 E C 2.299 178.713 176.600 -0.309 0.000 0.991 12 E CA 1.123 57.365 56.400 -0.264 0.000 0.799 12 E CB 0.186 29.741 29.700 -0.242 0.000 0.748 12 E HN 0.266 nan 8.360 nan 0.000 0.449 13 I N 1.545 121.758 120.570 -0.595 0.000 2.127 13 I HA -0.263 3.908 4.170 0.002 0.000 0.241 13 I C 2.635 178.607 176.117 -0.242 0.000 1.075 13 I CA 1.486 62.424 61.300 -0.604 0.000 1.334 13 I CB -1.788 35.611 38.000 -1.002 0.000 1.040 13 I HN 0.144 nan 8.210 nan 0.000 0.405 14 A N 0.362 123.018 122.820 -0.273 0.000 2.032 14 A HA -0.263 4.058 4.320 0.002 0.000 0.221 14 A C 2.222 179.753 177.584 -0.089 0.000 1.165 14 A CA 2.047 53.985 52.037 -0.165 0.000 0.645 14 A CB -0.899 17.986 19.000 -0.192 0.000 0.807 14 A HN 0.731 nan 8.150 nan 0.000 0.453 15 C N -2.230 117.023 119.300 -0.078 0.000 3.243 15 C HA 0.575 5.036 4.460 0.002 0.000 0.286 15 C C 0.390 175.374 174.990 -0.010 0.000 1.373 15 C CA -0.764 58.227 59.018 -0.044 0.000 1.749 15 C CB -0.959 26.746 27.740 -0.058 0.000 2.313 15 C HN 0.472 nan 8.230 nan 0.000 0.644 16 E N 0.896 121.121 120.200 0.041 0.000 2.303 16 E HA 0.260 4.611 4.350 0.002 0.000 0.254 16 E C -0.928 175.691 176.600 0.031 0.000 0.979 16 E CA -0.727 55.705 56.400 0.053 0.000 0.843 16 E CB 0.590 30.369 29.700 0.130 0.000 1.245 16 E HN 0.132 nan 8.360 nan 0.000 0.413 17 N N 0.978 119.577 118.700 -0.169 0.000 2.968 17 N HA 0.115 4.857 4.740 0.002 0.000 0.271 17 N C -1.917 173.414 175.510 -0.299 0.000 1.174 17 N CA 0.228 53.175 53.050 -0.172 0.000 1.096 17 N CB -0.339 38.059 38.487 -0.148 0.000 1.403 17 N HN 0.286 nan 8.380 nan 0.000 0.522 18 Y N 0.668 120.994 120.300 0.043 0.000 2.524 18 Y HA 0.473 5.024 4.550 0.002 0.000 0.344 18 Y C -0.596 175.410 175.900 0.176 0.000 1.012 18 Y CA -1.082 57.080 58.100 0.103 0.000 1.068 18 Y CB 1.325 39.804 38.460 0.033 0.000 1.249 18 Y HN 0.149 nan 8.280 nan 0.000 0.468 19 F N 2.148 122.284 119.950 0.310 0.000 2.482 19 F HA 0.731 5.259 4.527 0.002 0.000 0.331 19 F C -1.202 174.811 175.800 0.355 0.000 1.115 19 F CA -0.915 57.232 58.000 0.245 0.000 0.955 19 F CB 0.898 39.998 39.000 0.167 0.000 1.136 19 F HN 0.179 nan 8.300 nan 0.000 0.452 20 V N 6.380 126.228 119.914 -0.110 0.000 2.513 20 V HA 0.294 4.415 4.120 0.002 0.000 0.299 20 V C -1.417 174.797 176.094 0.200 0.000 1.035 20 V CA -0.808 61.557 62.300 0.108 0.000 0.889 20 V CB 1.595 33.414 31.823 -0.007 0.000 0.988 20 V HN 0.606 nan 8.190 nan 0.000 0.440 21 Y N 5.821 126.278 120.300 0.262 0.000 2.331 21 Y HA 0.698 5.249 4.550 0.002 0.000 0.334 21 Y C -0.697 175.328 175.900 0.207 0.000 0.960 21 Y CA -1.747 56.526 58.100 0.287 0.000 1.130 21 Y CB 1.314 40.080 38.460 0.510 0.000 1.164 21 Y HN 0.515 nan 8.280 nan 0.000 0.458 22 I N 7.792 128.378 120.570 0.025 0.000 2.436 22 I HA 0.487 4.658 4.170 0.002 0.000 0.289 22 I C -0.959 175.042 176.117 -0.193 0.000 1.010 22 I CA -0.787 60.462 61.300 -0.084 0.000 1.098 22 I CB 1.868 39.888 38.000 0.032 0.000 1.266 22 I HN 0.631 nan 8.210 nan 0.000 0.434 23 K N 5.017 125.278 120.400 -0.232 0.000 2.579 23 K HA 0.564 4.885 4.320 0.002 0.000 0.284 23 K C -1.313 175.233 176.600 -0.090 0.000 0.990 23 K CA -1.157 55.038 56.287 -0.154 0.000 0.880 23 K CB 1.701 34.070 32.500 -0.219 0.000 1.488 23 K HN 0.254 nan 8.250 nan 0.000 0.425 24 R N 1.822 122.297 120.500 -0.041 0.000 2.298 24 R HA 0.277 4.618 4.340 0.002 0.000 0.310 24 R C -0.013 176.269 176.300 -0.030 0.000 1.068 24 R CA -0.518 55.564 56.100 -0.029 0.000 0.957 24 R CB -0.058 30.236 30.300 -0.011 0.000 1.003 24 R HN 0.554 nan 8.270 nan 0.000 0.454 25 L N 2.311 123.510 121.223 -0.040 0.000 2.525 25 L HA -0.033 4.308 4.340 0.002 0.000 0.278 25 L C 1.262 178.131 176.870 -0.003 0.000 1.218 25 L CA 0.330 55.154 54.840 -0.026 0.000 0.878 25 L CB 0.254 42.281 42.059 -0.052 0.000 1.127 25 L HN 0.714 nan 8.230 nan 0.000 0.492 26 S N 2.287 118.000 115.700 0.023 0.000 2.645 26 S HA 0.405 4.877 4.470 0.002 0.000 0.266 26 S C 1.063 175.674 174.600 0.018 0.000 1.258 26 S CA -0.238 57.973 58.200 0.018 0.000 0.990 26 S CB 1.602 64.816 63.200 0.023 0.000 0.967 26 S HN 0.672 nan 8.310 nan 0.000 0.556 27 A N 1.297 124.124 122.820 0.012 0.000 1.933 27 A HA -0.094 4.227 4.320 0.002 0.000 0.218 27 A C 2.064 179.665 177.584 0.028 0.000 1.175 27 A CA 1.905 53.949 52.037 0.013 0.000 0.628 27 A CB -1.494 17.510 19.000 0.006 0.000 0.814 27 A HN 0.881 nan 8.150 nan 0.000 0.444 28 N N 0.306 119.027 118.700 0.036 0.000 2.120 28 N HA -0.133 4.608 4.740 0.002 0.000 0.188 28 N C 1.224 176.790 175.510 0.093 0.000 1.024 28 N CA 1.594 54.678 53.050 0.057 0.000 0.852 28 N CB -0.228 38.291 38.487 0.054 0.000 1.003 28 N HN 0.422 nan 8.380 nan 0.000 0.424 29 D N -0.974 119.489 120.400 0.105 0.000 2.104 29 D HA -0.153 4.488 4.640 0.002 0.000 0.194 29 D C 1.812 178.178 176.300 0.109 0.000 0.994 29 D CA 1.948 56.033 54.000 0.142 0.000 0.830 29 D CB -0.819 40.058 40.800 0.128 0.000 0.959 29 D HN 0.516 nan 8.370 nan 0.000 0.452 30 T N -3.253 111.334 114.554 0.055 0.000 3.055 30 T HA 0.257 4.608 4.350 0.002 0.000 0.265 30 T C 1.691 176.418 174.700 0.045 0.000 1.111 30 T CA 1.146 63.262 62.100 0.026 0.000 1.118 30 T CB 0.412 69.273 68.868 -0.011 0.000 0.909 30 T HN 0.286 nan 8.240 nan 0.000 0.501 31 G N 0.573 109.409 108.800 0.060 0.000 2.179 31 G HA2 -0.127 3.834 3.960 0.002 0.000 0.220 31 G HA3 -0.127 3.834 3.960 0.002 0.000 0.220 31 G C 1.074 176.001 174.900 0.045 0.000 0.990 31 G CA 0.110 45.249 45.100 0.065 0.000 0.646 31 G HN 1.035 nan 8.290 nan 0.000 0.517 32 A N 0.408 123.245 122.820 0.029 0.000 2.125 32 A HA 0.220 4.541 4.320 0.002 0.000 0.219 32 A C 2.500 180.094 177.584 0.018 0.000 1.156 32 A CA 2.736 54.784 52.037 0.018 0.000 0.671 32 A CB -0.759 18.246 19.000 0.008 0.000 0.794 32 A HN 1.492 nan 8.150 nan 0.000 0.459 33 T N -4.535 110.031 114.554 0.021 0.000 3.023 33 T HA 0.345 4.696 4.350 0.002 0.000 0.266 33 T C 1.581 176.288 174.700 0.011 0.000 1.093 33 T CA 1.224 63.331 62.100 0.012 0.000 1.129 33 T CB -0.072 68.801 68.868 0.008 0.000 0.899 33 T HN 1.580 nan 8.240 nan 0.000 0.491 34 G N 0.676 109.493 108.800 0.029 0.000 2.176 34 G HA2 -0.037 3.924 3.960 0.002 0.000 0.232 34 G HA3 -0.037 3.924 3.960 0.002 0.000 0.232 34 G C 0.409 175.329 174.900 0.034 0.000 0.986 34 G CA -0.167 44.958 45.100 0.041 0.000 0.643 34 G HN 0.989 nan 8.290 nan 0.000 0.522 35 G N -1.107 107.694 108.800 0.000 0.000 2.539 35 G HA2 0.506 4.467 3.960 0.002 0.000 0.258 35 G HA3 0.506 4.467 3.960 0.002 0.000 0.258 35 G C 0.104 175.048 174.900 0.074 0.000 1.202 35 G CA -0.183 44.871 45.100 -0.077 0.000 0.851 35 G HN 0.573 nan 8.290 nan 0.000 0.556 36 H N -0.076 119.006 119.070 0.019 0.000 2.605 36 H HA 0.118 4.675 4.556 0.002 0.000 0.308 36 H C 1.696 177.041 175.328 0.029 0.000 1.080 36 H CA -0.148 55.913 56.048 0.021 0.000 1.119 36 H CB 0.676 30.444 29.762 0.010 0.000 1.479 36 H HN 0.629 nan 8.280 nan 0.000 0.537 37 Q N 1.358 121.237 119.800 0.132 0.000 2.230 37 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 37 Q C 1.313 177.387 176.000 0.124 0.000 0.963 37 Q CA 1.045 56.913 55.803 0.110 0.000 0.866 37 Q CB 0.236 29.041 28.738 0.111 0.000 0.931 37 Q HN 0.465 nan 8.270 nan 0.000 0.452 38 V N -2.016 117.980 119.914 0.137 0.000 5.176 38 V HA -0.226 3.895 4.120 0.002 0.000 0.252 38 V C -0.116 176.069 176.094 0.152 0.000 0.665 38 V CA 0.966 63.350 62.300 0.140 0.000 0.654 38 V CB -2.453 29.427 31.823 0.095 0.000 0.440 38 V HN 0.402 nan 8.190 nan 0.000 0.806 39 G N -0.084 108.852 108.800 0.226 0.000 2.506 39 G HA2 0.632 4.593 3.960 0.002 0.000 0.292 39 G HA3 0.632 4.593 3.960 0.002 0.000 0.292 39 G C -1.551 173.602 174.900 0.422 0.000 1.425 39 G CA -0.586 44.680 45.100 0.277 0.000 0.788 39 G HN 1.239 nan 8.290 nan 0.000 0.490 40 L N 0.766 122.329 121.223 0.566 0.000 2.282 40 L HA 0.658 4.999 4.340 0.002 0.000 0.288 40 L C -0.374 176.743 176.870 0.411 0.000 1.033 40 L CA -1.064 54.096 54.840 0.533 0.000 0.807 40 L CB 1.091 43.576 42.059 0.711 0.000 1.209 40 L HN 0.615 nan 8.230 nan 0.000 0.423 41 Y N 6.377 126.842 120.300 0.276 0.000 2.544 41 Y HA 0.423 4.974 4.550 0.002 0.000 0.330 41 Y C -0.046 176.025 175.900 0.285 0.000 1.136 41 Y CA -0.113 58.127 58.100 0.232 0.000 1.417 41 Y CB 0.373 38.946 38.460 0.188 0.000 1.229 41 Y HN 0.584 nan 8.280 nan 0.000 0.532 42 I N 6.547 126.868 120.570 -0.414 0.000 2.646 42 I HA 0.691 4.862 4.170 0.002 0.000 0.299 42 I C -2.801 172.967 176.117 -0.582 0.000 1.036 42 I CA -2.834 58.265 61.300 -0.334 0.000 1.074 42 I CB 2.301 40.163 38.000 -0.230 0.000 1.258 42 I HN 0.359 nan 8.210 nan 0.000 0.430 43 P HA 0.150 nan 4.420 nan 0.000 0.279 43 P C 0.418 177.599 177.300 -0.200 0.000 1.252 43 P CA -0.309 62.716 63.100 -0.124 0.000 0.811 43 P CB 1.757 33.477 31.700 0.033 0.000 1.035 44 S N 2.104 117.719 115.700 -0.142 0.000 2.368 44 S HA -0.182 4.289 4.470 0.002 0.000 0.226 44 S C 2.197 176.693 174.600 -0.174 0.000 1.044 44 S CA 2.290 60.380 58.200 -0.182 0.000 1.062 44 S CB -1.412 61.716 63.200 -0.120 0.000 0.931 44 S HN 0.751 nan 8.310 nan 0.000 0.440 45 G N 1.729 110.465 108.800 -0.107 0.000 2.475 45 G HA2 -0.187 3.774 3.960 0.002 0.000 0.220 45 G HA3 -0.187 3.774 3.960 0.002 0.000 0.220 45 G C 1.346 176.144 174.900 -0.170 0.000 1.125 45 G CA 0.945 45.987 45.100 -0.097 0.000 0.755 45 G HN 0.484 nan 8.290 nan 0.000 0.565 46 I N 0.787 121.243 120.570 -0.191 0.000 2.163 46 I HA -0.140 4.031 4.170 0.002 0.000 0.243 46 I C 2.945 178.882 176.117 -0.300 0.000 1.085 46 I CA 0.873 62.000 61.300 -0.289 0.000 1.347 46 I CB -1.060 36.724 38.000 -0.360 0.000 1.044 46 I HN 0.069 nan 8.210 nan 0.000 0.408 47 V N 0.501 120.291 119.914 -0.207 0.000 2.358 47 V HA -0.230 3.892 4.120 0.002 0.000 0.246 47 V C 2.412 178.414 176.094 -0.153 0.000 1.047 47 V CA 1.468 63.707 62.300 -0.102 0.000 1.035 47 V CB -0.609 31.095 31.823 -0.200 0.000 0.658 47 V HN 0.386 nan 8.190 nan 0.000 0.452 48 E N -0.225 119.856 120.200 -0.199 0.000 2.085 48 E HA -0.258 4.093 4.350 0.002 0.000 0.194 48 E C 2.338 178.810 176.600 -0.214 0.000 0.994 48 E CA 1.431 57.726 56.400 -0.176 0.000 0.801 48 E CB -0.096 29.514 29.700 -0.149 0.000 0.743 48 E HN 0.422 nan 8.360 nan 0.000 0.453 49 K N 0.058 120.263 120.400 -0.324 0.000 2.166 49 K HA 0.015 4.336 4.320 0.002 0.000 0.201 49 K C 1.909 178.225 176.600 -0.473 0.000 1.052 49 K CA 0.480 56.513 56.287 -0.424 0.000 0.969 49 K CB 0.252 32.349 32.500 -0.672 0.000 0.761 49 K HN 0.113 nan 8.250 nan 0.000 0.459 50 L N -0.560 120.319 121.223 -0.573 0.000 2.463 50 L HA 0.118 4.460 4.340 0.002 0.000 0.219 50 L C 0.026 176.297 176.870 -0.999 0.000 1.088 50 L CA 0.250 54.587 54.840 -0.838 0.000 0.849 50 L CB 0.429 41.807 42.059 -1.134 0.000 1.012 50 L HN -0.017 nan 8.230 nan 0.000 0.468 51 F N -0.584 119.242 119.950 -0.207 0.000 2.646 51 F HA 0.309 4.837 4.527 0.002 0.000 0.336 51 F C -1.765 173.960 175.800 -0.124 0.000 1.437 51 F CA -1.735 56.177 58.000 -0.148 0.000 1.142 51 F CB 0.316 39.215 39.000 -0.168 0.000 1.530 51 F HN -0.197 nan 8.300 nan 0.000 0.591 52 P HA -0.184 nan 4.420 nan 0.000 0.217 52 P C 1.770 179.108 177.300 0.064 0.000 1.150 52 P CA 1.671 64.769 63.100 -0.004 0.000 0.832 52 P CB 0.154 31.832 31.700 -0.038 0.000 0.787 53 S N 0.800 116.547 115.700 0.077 0.000 2.419 53 S HA -0.151 4.320 4.470 0.002 0.000 0.235 53 S C 1.950 176.661 174.600 0.185 0.000 1.019 53 S CA 1.235 59.500 58.200 0.110 0.000 0.982 53 S CB -1.578 61.672 63.200 0.084 0.000 0.789 53 S HN 0.381 nan 8.310 nan 0.000 0.490 54 I N -1.216 119.417 120.570 0.105 0.000 3.883 54 I HA 0.351 4.522 4.170 0.002 0.000 0.326 54 I C 0.375 176.466 176.117 -0.044 0.000 1.283 54 I CA -0.163 61.132 61.300 -0.008 0.000 1.161 54 I CB -0.359 37.583 38.000 -0.097 0.000 1.012 54 I HN 0.047 nan 8.210 nan 0.000 0.421 55 N N 2.765 121.512 118.700 0.079 0.000 3.188 55 N HA 0.175 4.916 4.740 0.002 0.000 0.279 55 N C -0.735 174.874 175.510 0.166 0.000 1.213 55 N CA -0.112 52.952 53.050 0.023 0.000 1.138 55 N CB -0.501 37.964 38.487 -0.037 0.000 1.417 55 N HN 0.776 nan 8.380 nan 0.000 0.526 56 H N -3.191 116.001 119.070 0.203 0.000 2.917 56 H HA 0.356 4.913 4.556 0.002 0.000 0.299 56 H C -0.591 174.786 175.328 0.082 0.000 1.418 56 H CA -0.828 55.292 56.048 0.121 0.000 1.138 56 H CB 0.261 30.047 29.762 0.039 0.000 1.830 56 H HN -0.024 nan 8.280 nan 0.000 0.514 57 T N -1.692 112.927 114.554 0.107 0.000 3.380 57 T HA 0.217 4.568 4.350 0.002 0.000 0.289 57 T C 0.425 175.206 174.700 0.134 0.000 1.012 57 T CA -0.230 61.826 62.100 -0.073 0.000 0.944 57 T CB -0.413 68.032 68.868 -0.705 0.000 1.172 57 T HN 0.784 nan 8.240 nan 0.000 0.502 58 R N 0.454 121.184 120.500 0.382 0.000 2.507 58 R HA 0.568 4.909 4.340 0.002 0.000 0.298 58 R C 0.260 176.772 176.300 0.354 0.000 0.999 58 R CA -0.552 55.709 56.100 0.269 0.000 1.082 58 R CB 0.219 30.572 30.300 0.087 0.000 1.246 58 R HN 0.517 nan 8.270 nan 0.000 0.553 59 E N 0.567 121.023 120.200 0.428 0.000 2.388 59 E HA 0.198 4.549 4.350 0.002 0.000 0.280 59 E C -1.785 174.720 176.600 -0.157 0.000 1.019 59 E CA -1.096 55.413 56.400 0.181 0.000 0.806 59 E CB 1.509 31.326 29.700 0.195 0.000 1.246 59 E HN 0.100 nan 8.360 nan 0.000 0.443 60 L N 3.833 124.709 121.223 -0.577 0.000 2.305 60 L HA 0.410 4.752 4.340 0.002 0.000 0.281 60 L C -0.531 176.076 176.870 -0.437 0.000 1.085 60 L CA 0.024 54.339 54.840 -0.876 0.000 0.813 60 L CB 0.439 41.857 42.059 -1.067 0.000 1.157 60 L HN 0.665 nan 8.230 nan 0.000 0.436 61 N N 2.986 121.455 118.700 -0.386 0.000 2.705 61 N HA -0.156 4.585 4.740 0.002 0.000 0.255 61 N C -2.389 172.923 175.510 -0.331 0.000 1.008 61 N CA 0.817 53.666 53.050 -0.335 0.000 0.742 61 N CB -1.503 36.864 38.487 -0.200 0.000 0.906 61 N HN 0.553 nan 8.380 nan 0.000 0.541 62 P HA 0.142 nan 4.420 nan 0.000 0.269 62 P C 0.105 177.233 177.300 -0.286 0.000 1.209 62 P CA 0.219 63.164 63.100 -0.258 0.000 0.776 62 P CB 0.983 32.506 31.700 -0.295 0.000 0.876 63 S N 0.735 116.270 115.700 -0.276 0.000 2.638 63 S HA 0.754 5.225 4.470 0.002 0.000 0.274 63 S C -1.073 173.305 174.600 -0.370 0.000 1.157 63 S CA -0.735 57.237 58.200 -0.381 0.000 0.826 63 S CB 1.704 64.618 63.200 -0.476 0.000 1.139 63 S HN 0.366 nan 8.310 nan 0.000 0.474 64 V N 0.738 120.361 119.914 -0.485 0.000 3.178 64 V HA 0.690 4.811 4.120 0.002 0.000 0.302 64 V C -1.904 173.896 176.094 -0.491 0.000 1.262 64 V CA -0.849 61.246 62.300 -0.342 0.000 1.030 64 V CB 2.113 33.877 31.823 -0.099 0.000 1.074 64 V HN 0.909 nan 8.190 nan 0.000 0.438 65 F N 4.434 124.370 119.950 -0.023 0.000 2.450 65 F HA 0.882 5.411 4.527 0.002 0.000 0.328 65 F C 0.188 176.030 175.800 0.069 0.000 1.068 65 F CA -0.503 57.489 58.000 -0.013 0.000 1.007 65 F CB 1.699 40.695 39.000 -0.006 0.000 1.251 65 F HN 0.481 nan 8.300 nan 0.000 0.492 66 L N -1.920 119.489 121.223 0.310 0.000 2.622 66 L HA 0.656 4.997 4.340 0.002 0.000 0.258 66 L C -1.114 175.908 176.870 0.253 0.000 0.996 66 L CA -0.955 54.060 54.840 0.291 0.000 0.858 66 L CB 1.877 44.166 42.059 0.384 0.000 1.449 66 L HN 0.342 nan 8.230 nan 0.000 0.411 67 T N 1.794 116.492 114.554 0.239 0.000 2.749 67 T HA 0.633 4.984 4.350 0.002 0.000 0.295 67 T C 0.179 175.046 174.700 0.279 0.000 0.936 67 T CA 0.065 62.298 62.100 0.222 0.000 1.060 67 T CB 1.068 70.046 68.868 0.183 0.000 0.904 67 T HN 0.770 nan 8.240 nan 0.000 0.500 68 A N 3.753 126.750 122.820 0.295 0.000 2.274 68 A HA 0.572 4.893 4.320 0.002 0.000 0.309 68 A C -0.496 177.267 177.584 0.299 0.000 1.226 68 A CA -0.497 51.754 52.037 0.358 0.000 0.853 68 A CB 0.067 19.370 19.000 0.504 0.000 1.146 68 A HN 0.956 nan 8.150 nan 0.000 0.518 69 H N 1.360 120.532 119.070 0.170 0.000 2.589 69 H HA 0.580 5.137 4.556 0.002 0.000 0.351 69 H C -1.505 173.864 175.328 0.069 0.000 1.074 69 H CA -0.513 55.607 56.048 0.120 0.000 1.203 69 H CB 1.628 31.473 29.762 0.139 0.000 1.558 69 H HN 0.368 nan 8.280 nan 0.000 0.522 70 V N 5.154 124.703 119.914 -0.609 0.000 2.350 70 V HA 0.166 4.288 4.120 0.002 0.000 0.276 70 V C 0.520 176.239 176.094 -0.625 0.000 1.028 70 V CA -0.013 62.000 62.300 -0.479 0.000 0.860 70 V CB 1.191 32.801 31.823 -0.354 0.000 0.990 70 V HN 1.001 nan 8.190 nan 0.000 0.453 71 S N 2.291 117.716 115.700 -0.459 0.000 2.486 71 S HA -0.067 4.404 4.470 0.002 0.000 0.220 71 S C 1.901 176.016 174.600 -0.808 0.000 1.011 71 S CA 0.836 58.802 58.200 -0.391 0.000 0.921 71 S CB 0.215 63.267 63.200 -0.246 0.000 0.785 71 S HN 0.921 nan 8.310 nan 0.000 0.517 72 S N 0.552 115.512 115.700 -1.232 0.000 2.528 72 S HA 0.166 4.637 4.470 0.002 0.000 0.219 72 S C 0.081 173.969 174.600 -1.186 0.000 0.985 72 S CA -0.070 56.961 58.200 -1.948 0.000 0.914 72 S CB -0.100 61.696 63.200 -2.340 0.000 0.776 72 S HN 0.488 nan 8.310 nan 0.000 0.526 73 H N 0.488 119.153 119.070 -0.674 0.000 2.851 73 H HA 0.577 5.134 4.556 0.002 0.000 0.372 73 H C -1.476 173.658 175.328 -0.323 0.000 1.158 73 H CA -0.986 54.803 56.048 -0.432 0.000 1.159 73 H CB 0.966 30.505 29.762 -0.370 0.000 1.757 73 H HN 0.031 nan 8.280 nan 0.000 0.546 74 D N 1.460 121.786 120.400 -0.123 0.000 2.339 74 D HA 0.282 4.923 4.640 0.002 0.000 0.256 74 D C -0.848 175.414 176.300 -0.064 0.000 1.214 74 D CA 0.115 54.062 54.000 -0.088 0.000 0.877 74 D CB 0.301 41.060 40.800 -0.068 0.000 1.111 74 D HN 0.516 nan 8.370 nan 0.000 0.478 75 C N 5.696 124.955 119.300 -0.068 0.000 3.218 75 C HA 0.423 4.884 4.460 0.002 0.000 0.420 75 C C -2.772 172.196 174.990 -0.038 0.000 0.987 75 C CA -1.195 57.784 59.018 -0.065 0.000 1.196 75 C CB 0.600 28.273 27.740 -0.113 0.000 1.576 75 C HN 0.512 nan 8.230 nan 0.000 0.594 76 P HA 0.304 nan 4.420 nan 0.000 0.271 76 P C -0.543 176.788 177.300 0.051 0.000 1.216 76 P CA 0.269 63.387 63.100 0.030 0.000 0.776 76 P CB 0.543 32.261 31.700 0.030 0.000 0.881 77 D N 0.229 120.688 120.400 0.099 0.000 2.419 77 D HA 0.245 4.886 4.640 0.002 0.000 0.236 77 D C 0.433 176.805 176.300 0.120 0.000 1.165 77 D CA 0.616 54.702 54.000 0.144 0.000 0.882 77 D CB 0.251 41.161 40.800 0.184 0.000 1.201 77 D HN 0.394 nan 8.370 nan 0.000 0.443 78 S N -0.022 115.768 115.700 0.151 0.000 2.618 78 S HA 0.359 4.831 4.470 0.002 0.000 0.277 78 S C -0.566 174.110 174.600 0.128 0.000 1.138 78 S CA -1.029 57.245 58.200 0.123 0.000 0.844 78 S CB 1.872 65.142 63.200 0.115 0.000 1.127 78 S HN 0.207 nan 8.310 nan 0.000 0.474 79 E N 1.351 121.600 120.200 0.082 0.000 1.865 79 E HA 0.413 4.764 4.350 0.002 0.000 0.269 79 E C 0.323 177.009 176.600 0.143 0.000 1.177 79 E CA -0.065 56.394 56.400 0.099 0.000 0.932 79 E CB 0.692 30.378 29.700 -0.023 0.000 1.066 79 E HN 0.701 nan 8.360 nan 0.000 0.405 80 A N 3.871 126.754 122.820 0.105 0.000 2.313 80 A HA 0.415 4.736 4.320 0.002 0.000 0.261 80 A C 0.380 177.938 177.584 -0.044 0.000 1.090 80 A CA -0.345 51.625 52.037 -0.112 0.000 0.807 80 A CB 0.693 19.514 19.000 -0.298 0.000 1.055 80 A HN 0.528 nan 8.150 nan 0.000 0.492 81 R N 0.611 120.953 120.500 -0.263 0.000 2.473 81 R HA 0.536 4.877 4.340 0.002 0.000 0.303 81 R C -0.848 175.166 176.300 -0.476 0.000 1.002 81 R CA -0.284 55.572 56.100 -0.407 0.000 0.884 81 R CB 1.287 31.348 30.300 -0.398 0.000 1.173 81 R HN 0.896 nan 8.270 nan 0.000 0.464 82 A N 6.068 128.545 122.820 -0.572 0.000 2.289 82 A HA 0.577 4.898 4.320 0.002 0.000 0.298 82 A C -0.455 176.780 177.584 -0.581 0.000 1.208 82 A CA -0.463 51.175 52.037 -0.665 0.000 0.845 82 A CB 0.330 18.565 19.000 -1.274 0.000 1.125 82 A HN 0.722 nan 8.150 nan 0.000 0.517 83 I N 1.739 122.019 120.570 -0.485 0.000 2.582 83 I HA 0.216 4.387 4.170 0.002 0.000 0.292 83 I C -1.266 174.614 176.117 -0.394 0.000 1.066 83 I CA -0.601 60.394 61.300 -0.508 0.000 1.053 83 I CB 2.145 39.729 38.000 -0.694 0.000 1.241 83 I HN 0.667 nan 8.210 nan 0.000 0.421 84 Y N 6.585 126.580 120.300 -0.508 0.000 2.593 84 Y HA 0.403 4.955 4.550 0.002 0.000 0.331 84 Y C -1.064 174.620 175.900 -0.359 0.000 0.986 84 Y CA -1.656 56.226 58.100 -0.363 0.000 1.262 84 Y CB -0.004 38.284 38.460 -0.287 0.000 1.098 84 Y HN 0.321 nan 8.280 nan 0.000 0.506 85 Y N 5.629 125.984 120.300 0.091 0.000 2.637 85 Y HA 0.095 4.646 4.550 0.002 0.000 0.350 85 Y C 0.907 176.713 175.900 -0.157 0.000 1.069 85 Y CA -0.049 58.014 58.100 -0.062 0.000 1.397 85 Y CB 0.110 38.570 38.460 0.000 0.000 1.163 85 Y HN 0.581 nan 8.280 nan 0.000 0.527 86 N N -0.749 117.809 118.700 -0.237 0.000 2.365 86 N HA -0.018 4.724 4.740 0.002 0.000 0.257 86 N C 0.730 176.268 175.510 0.047 0.000 1.287 86 N CA 0.277 53.116 53.050 -0.351 0.000 0.882 86 N CB -0.417 37.415 38.487 -1.092 0.000 1.250 86 N HN 0.359 nan 8.380 nan 0.000 0.507 87 S N -0.038 115.716 115.700 0.090 0.000 2.500 87 S HA -0.077 4.394 4.470 0.002 0.000 0.239 87 S C 1.710 176.417 174.600 0.178 0.000 0.989 87 S CA 0.125 58.426 58.200 0.169 0.000 0.951 87 S CB -0.267 62.983 63.200 0.082 0.000 0.759 87 S HN 0.261 nan 8.310 nan 0.000 0.523 88 R N 0.349 120.919 120.500 0.117 0.000 2.159 88 R HA -0.078 4.263 4.340 0.002 0.000 0.237 88 R C 1.919 178.181 176.300 -0.064 0.000 1.131 88 R CA 1.534 57.645 56.100 0.018 0.000 0.982 88 R CB -0.421 29.865 30.300 -0.024 0.000 0.868 88 R HN 0.677 nan 8.270 nan 0.000 0.453 89 H N -1.730 117.359 119.070 0.031 0.000 2.502 89 H HA -0.049 4.508 4.556 0.002 0.000 0.283 89 H C 0.576 175.722 175.328 -0.304 0.000 1.015 89 H CA 0.855 56.821 56.048 -0.137 0.000 1.298 89 H CB 0.180 29.820 29.762 -0.203 0.000 1.411 89 H HN 0.137 nan 8.280 nan 0.000 0.556 90 F N -0.055 119.929 119.950 0.057 0.000 2.819 90 F HA 0.286 4.814 4.527 0.002 0.000 0.294 90 F C 1.414 177.218 175.800 0.006 0.000 1.166 90 F CA 0.231 58.246 58.000 0.027 0.000 1.374 90 F CB 0.790 39.798 39.000 0.013 0.000 0.956 90 F HN 0.137 nan 8.300 nan 0.000 0.509 91 G N 0.090 108.936 108.800 0.077 0.000 2.157 91 G HA2 -0.257 3.705 3.960 0.002 0.000 0.248 91 G HA3 -0.257 3.705 3.960 0.002 0.000 0.248 91 G C 0.567 175.493 174.900 0.043 0.000 0.979 91 G CA 0.146 45.272 45.100 0.043 0.000 0.650 91 G HN 0.393 nan 8.290 nan 0.000 0.529 92 K N -1.699 118.737 120.400 0.060 0.000 1.828 92 K HA 0.722 5.044 4.320 0.002 0.000 0.268 92 K C 1.600 178.219 176.600 0.030 0.000 0.973 92 K CA 0.147 56.459 56.287 0.041 0.000 1.093 92 K CB 0.321 32.848 32.500 0.046 0.000 2.798 92 K HN 0.293 nan 8.250 nan 0.000 1.015 93 T N -1.414 113.158 114.554 0.029 0.000 2.986 93 T HA 0.238 4.589 4.350 0.002 0.000 0.264 93 T C 0.359 175.084 174.700 0.042 0.000 0.964 93 T CA -0.448 61.666 62.100 0.025 0.000 0.895 93 T CB 0.322 69.198 68.868 0.014 0.000 1.163 93 T HN 0.033 nan 8.240 nan 0.000 0.517 94 R N 2.711 123.244 120.500 0.054 0.000 2.441 94 R HA 0.561 4.902 4.340 0.002 0.000 0.284 94 R C -0.655 175.725 176.300 0.134 0.000 1.070 94 R CA -0.275 55.876 56.100 0.085 0.000 1.047 94 R CB 0.408 30.750 30.300 0.070 0.000 1.016 94 R HN 0.340 nan 8.270 nan 0.000 0.477 95 N N 1.382 120.195 118.700 0.187 0.000 2.732 95 N HA 0.023 4.764 4.740 0.002 0.000 0.230 95 N C -1.631 174.070 175.510 0.318 0.000 1.487 95 N CA -0.209 53.009 53.050 0.280 0.000 0.765 95 N CB 0.546 39.173 38.487 0.233 0.000 1.384 95 N HN 0.744 nan 8.380 nan 0.000 0.530 96 E N -0.438 119.972 120.200 0.349 0.000 2.430 96 E HA 0.562 4.913 4.350 0.002 0.000 0.279 96 E C -1.302 175.411 176.600 0.189 0.000 1.003 96 E CA -0.924 55.611 56.400 0.224 0.000 0.801 96 E CB 1.258 31.094 29.700 0.225 0.000 1.313 96 E HN -0.129 nan 8.360 nan 0.000 0.459 97 K N 0.437 120.788 120.400 -0.081 0.000 2.166 97 K HA 0.642 4.963 4.320 0.002 0.000 0.245 97 K C -0.786 175.698 176.600 -0.193 0.000 0.967 97 K CA -0.670 55.514 56.287 -0.173 0.000 0.863 97 K CB 1.820 34.134 32.500 -0.309 0.000 1.107 97 K HN 0.502 nan 8.250 nan 0.000 0.436 98 R N 1.085 121.493 120.500 -0.154 0.000 2.663 98 R HA 0.486 4.827 4.340 0.002 0.000 0.267 98 R C -1.489 174.740 176.300 -0.117 0.000 1.038 98 R CA -0.548 55.519 56.100 -0.056 0.000 0.886 98 R CB 1.149 31.504 30.300 0.093 0.000 1.249 98 R HN 0.586 nan 8.270 nan 0.000 0.463 99 I N 2.761 123.322 120.570 -0.015 0.000 2.418 99 I HA 0.336 4.508 4.170 0.002 0.000 0.287 99 I C 0.220 176.125 176.117 -0.354 0.000 1.008 99 I CA -0.502 60.691 61.300 -0.178 0.000 1.104 99 I CB 2.056 40.049 38.000 -0.011 0.000 1.264 99 I HN 0.721 nan 8.210 nan 0.000 0.438 100 T N 1.557 115.830 114.554 -0.468 0.000 2.905 100 T HA 0.620 4.972 4.350 0.002 0.000 0.283 100 T C 0.229 174.553 174.700 -0.627 0.000 1.031 100 T CA -0.823 60.998 62.100 -0.464 0.000 1.002 100 T CB 1.467 70.234 68.868 -0.167 0.000 1.200 100 T HN 0.645 nan 8.240 nan 0.000 0.560 101 R N -0.557 119.715 120.500 -0.381 0.000 3.305 101 R HA -0.130 4.211 4.340 0.002 0.000 0.268 101 R C -0.077 176.105 176.300 -0.197 0.000 1.087 101 R CA 0.551 56.526 56.100 -0.208 0.000 0.725 101 R CB -2.201 28.040 30.300 -0.099 0.000 1.233 101 R HN 0.864 nan 8.270 nan 0.000 0.416 102 W N 0.420 121.751 121.300 0.053 0.000 2.576 102 W HA 0.201 4.862 4.660 0.002 0.000 0.270 102 W C 1.485 178.012 176.519 0.014 0.000 1.255 102 W CA 0.659 58.025 57.345 0.034 0.000 1.314 102 W CB 0.581 30.052 29.460 0.019 0.000 1.101 102 W HN 0.590 nan 8.180 nan 0.000 0.595 103 G N 0.144 109.069 108.800 0.208 0.000 2.650 103 G HA2 -0.225 3.736 3.960 0.002 0.000 0.686 103 G HA3 -0.225 3.736 3.960 0.002 0.000 0.686 103 G C 0.120 175.083 174.900 0.105 0.000 1.205 103 G CA -0.326 44.846 45.100 0.120 0.000 0.781 103 G HN 0.111 nan 8.290 nan 0.000 0.648 104 R N 0.352 120.888 120.500 0.060 0.000 2.148 104 R HA -0.029 4.312 4.340 0.002 0.000 0.227 104 R C 2.443 178.755 176.300 0.020 0.000 1.103 104 R CA 2.069 58.194 56.100 0.041 0.000 0.983 104 R CB -0.396 29.918 30.300 0.023 0.000 0.874 104 R HN 0.866 nan 8.270 nan 0.000 0.451 105 G N -0.381 108.426 108.800 0.011 0.000 3.042 105 G HA2 -0.056 3.905 3.960 0.002 0.000 0.212 105 G HA3 -0.056 3.905 3.960 0.002 0.000 0.212 105 G C 0.151 175.018 174.900 -0.055 0.000 1.166 105 G CA -0.230 44.859 45.100 -0.020 0.000 0.767 105 G HN 0.192 nan 8.290 nan 0.000 0.546 106 S N 1.112 116.788 115.700 -0.041 0.000 2.572 106 S HA 0.234 4.705 4.470 0.002 0.000 0.279 106 S C -0.460 174.003 174.600 -0.229 0.000 1.341 106 S CA -0.993 57.139 58.200 -0.114 0.000 1.043 106 S CB 1.472 64.656 63.200 -0.026 0.000 0.887 106 S HN 0.075 nan 8.310 nan 0.000 0.516 107 P HA -0.039 nan 4.420 nan 0.000 0.226 107 P C 0.977 178.051 177.300 -0.376 0.000 1.153 107 P CA 0.463 63.255 63.100 -0.514 0.000 0.777 107 P CB 0.085 31.195 31.700 -0.983 0.000 0.794 108 L N -0.598 120.390 121.223 -0.392 0.000 2.599 108 L HA 0.079 4.420 4.340 0.002 0.000 0.230 108 L C 1.855 178.612 176.870 -0.188 0.000 1.141 108 L CA 1.475 56.062 54.840 -0.421 0.000 0.877 108 L CB -0.944 40.557 42.059 -0.930 0.000 1.009 108 L HN -0.033 nan 8.230 nan 0.000 0.447 109 Q N -1.490 118.250 119.800 -0.100 0.000 2.118 109 Q HA 0.153 4.495 4.340 0.002 0.000 0.219 109 Q C -0.358 175.628 176.000 -0.024 0.000 0.794 109 Q CA -0.013 55.796 55.803 0.009 0.000 1.035 109 Q CB 1.089 29.883 28.738 0.093 0.000 1.177 109 Q HN 0.234 nan 8.270 nan 0.000 0.478 110 D N 1.250 121.602 120.400 -0.079 0.000 2.347 110 D HA 0.174 4.816 4.640 0.002 0.000 0.235 110 D C -1.851 174.417 176.300 -0.054 0.000 1.149 110 D CA -2.010 51.946 54.000 -0.073 0.000 0.850 110 D CB 1.830 42.560 40.800 -0.117 0.000 1.061 110 D HN -0.136 nan 8.370 nan 0.000 0.487 111 P HA -0.099 nan 4.420 nan 0.000 0.221 111 P C 0.581 177.866 177.300 -0.025 0.000 1.145 111 P CA 0.973 64.062 63.100 -0.017 0.000 0.795 111 P CB 0.320 32.017 31.700 -0.005 0.000 0.775 112 E N -1.111 119.068 120.200 -0.035 0.000 2.371 112 E HA -0.022 4.329 4.350 0.002 0.000 0.194 112 E C 0.903 177.478 176.600 -0.041 0.000 1.012 112 E CA 0.258 56.638 56.400 -0.033 0.000 0.860 112 E CB -0.352 29.329 29.700 -0.031 0.000 0.811 112 E HN 0.295 nan 8.360 nan 0.000 0.502 113 N N 0.985 119.649 118.700 -0.061 0.000 2.434 113 N HA -0.022 4.719 4.740 0.002 0.000 0.196 113 N C -0.304 175.172 175.510 -0.057 0.000 1.183 113 N CA 0.369 53.375 53.050 -0.072 0.000 0.849 113 N CB 0.257 38.671 38.487 -0.122 0.000 0.992 113 N HN -0.049 nan 8.380 nan 0.000 0.460 114 T N 0.196 114.727 114.554 -0.039 0.000 2.829 114 T HA 0.275 4.626 4.350 0.002 0.000 0.293 114 T C 1.365 176.050 174.700 -0.024 0.000 0.970 114 T CA 0.870 62.954 62.100 -0.026 0.000 1.168 114 T CB 0.559 69.418 68.868 -0.015 0.000 0.911 114 T HN 0.487 nan 8.240 nan 0.000 0.535 115 G N 2.472 111.258 108.800 -0.022 0.000 2.195 115 G HA2 -0.112 3.849 3.960 0.002 0.000 0.246 115 G HA3 -0.112 3.849 3.960 0.002 0.000 0.246 115 G C 0.328 175.214 174.900 -0.023 0.000 0.984 115 G CA -0.153 44.936 45.100 -0.018 0.000 0.633 115 G HN 1.178 nan 8.290 nan 0.000 0.525 116 A N 0.527 123.326 122.820 -0.035 0.000 2.477 116 A HA 0.595 4.916 4.320 0.002 0.000 0.246 116 A C 0.540 178.101 177.584 -0.039 0.000 1.078 116 A CA 0.108 52.121 52.037 -0.040 0.000 0.770 116 A CB 0.531 19.496 19.000 -0.059 0.000 1.011 116 A HN 1.389 nan 8.150 nan 0.000 0.494 117 L N 3.477 124.686 121.223 -0.024 0.000 2.456 117 L HA 0.347 4.688 4.340 0.002 0.000 0.277 117 L C 0.260 177.124 176.870 -0.010 0.000 1.124 117 L CA 1.136 55.970 54.840 -0.009 0.000 0.880 117 L CB -0.186 41.884 42.059 0.019 0.000 1.192 117 L HN 0.696 nan 8.230 nan 0.000 0.463 118 T N 6.020 120.555 114.554 -0.032 0.000 2.885 118 T HA 0.574 4.925 4.350 0.002 0.000 0.285 118 T C -0.773 173.931 174.700 0.006 0.000 1.019 118 T CA -0.484 61.598 62.100 -0.031 0.000 1.010 118 T CB 1.670 70.472 68.868 -0.111 0.000 1.022 118 T HN 0.541 nan 8.240 nan 0.000 0.466 119 L N 3.009 124.290 121.223 0.097 0.000 2.376 119 L HA 0.609 4.950 4.340 0.002 0.000 0.275 119 L C -1.721 175.248 176.870 0.165 0.000 0.987 119 L CA -0.923 54.014 54.840 0.161 0.000 0.828 119 L CB 1.035 43.290 42.059 0.327 0.000 1.249 119 L HN 0.472 nan 8.230 nan 0.000 0.409 120 L N 5.179 126.479 121.223 0.130 0.000 2.280 120 L HA 0.608 4.950 4.340 0.002 0.000 0.287 120 L C 0.120 177.025 176.870 0.057 0.000 1.023 120 L CA 0.076 54.939 54.840 0.038 0.000 0.819 120 L CB 1.676 43.731 42.059 -0.007 0.000 1.212 120 L HN 0.651 nan 8.230 nan 0.000 0.420 121 A N 4.614 127.462 122.820 0.046 0.000 2.294 121 A HA 0.606 4.927 4.320 0.002 0.000 0.316 121 A C -0.713 176.975 177.584 0.173 0.000 1.359 121 A CA -0.326 51.747 52.037 0.061 0.000 0.956 121 A CB -0.410 18.423 19.000 -0.278 0.000 1.155 121 A HN 0.458 nan 8.150 nan 0.000 0.544 122 F N 2.017 122.247 119.950 0.467 0.000 2.420 122 F HA 0.361 4.889 4.527 0.002 0.000 0.352 122 F C 0.837 176.883 175.800 0.409 0.000 1.108 122 F CA -0.176 58.071 58.000 0.413 0.000 1.162 122 F CB 1.244 40.424 39.000 0.300 0.000 1.118 122 F HN 0.459 nan 8.300 nan 0.000 0.510 123 K N 4.782 125.419 120.400 0.396 0.000 2.316 123 K HA 0.341 4.662 4.320 0.002 0.000 0.289 123 K C -0.881 175.704 176.600 -0.026 0.000 1.070 123 K CA 0.006 56.279 56.287 -0.023 0.000 0.928 123 K CB 0.071 32.559 32.500 -0.020 0.000 1.039 123 K HN 0.615 nan 8.250 nan 0.000 0.480 124 L N 2.976 124.139 121.223 -0.101 0.000 2.439 124 L HA 0.134 4.475 4.340 0.002 0.000 0.269 124 L C 0.302 177.117 176.870 -0.092 0.000 1.179 124 L CA -0.322 54.471 54.840 -0.078 0.000 0.828 124 L CB 0.564 42.589 42.059 -0.057 0.000 1.106 124 L HN 0.661 nan 8.230 nan 0.000 0.467 125 D N 1.681 122.028 120.400 -0.089 0.000 2.336 125 D HA 0.053 4.694 4.640 0.002 0.000 0.249 125 D C 0.572 176.834 176.300 -0.064 0.000 1.213 125 D CA 0.052 54.011 54.000 -0.068 0.000 0.870 125 D CB 0.842 41.603 40.800 -0.065 0.000 1.076 125 D HN 0.440 nan 8.370 nan 0.000 0.483 126 E N 2.099 122.265 120.200 -0.055 0.000 2.512 126 E HA -0.060 4.291 4.350 0.002 0.000 0.195 126 E C 0.571 177.148 176.600 -0.038 0.000 1.083 126 E CA 0.388 56.759 56.400 -0.048 0.000 0.873 126 E CB 0.377 30.049 29.700 -0.048 0.000 0.897 126 E HN 0.461 nan 8.360 nan 0.000 0.514 127 Q N -1.565 118.214 119.800 -0.035 0.000 2.164 127 Q HA 0.230 4.571 4.340 0.002 0.000 0.226 127 Q C 0.835 176.818 176.000 -0.029 0.000 0.813 127 Q CA 0.398 56.185 55.803 -0.027 0.000 0.978 127 Q CB 1.894 30.620 28.738 -0.020 0.000 1.149 127 Q HN 0.255 nan 8.270 nan 0.000 0.489 128 G N -1.116 107.661 108.800 -0.038 0.000 2.229 128 G HA2 -0.146 3.815 3.960 0.002 0.000 0.189 128 G HA3 -0.146 3.815 3.960 0.002 0.000 0.189 128 G C 0.458 175.330 174.900 -0.046 0.000 1.000 128 G CA -0.359 44.716 45.100 -0.042 0.000 0.663 128 G HN 0.494 nan 8.290 nan 0.000 0.493 129 G N -0.360 108.415 108.800 -0.042 0.000 2.773 129 G HA2 0.513 4.474 3.960 0.002 0.000 0.186 129 G HA3 0.513 4.474 3.960 0.002 0.000 0.186 129 G C -0.689 174.171 174.900 -0.067 0.000 1.411 129 G CA 0.069 45.147 45.100 -0.036 0.000 1.054 129 G HN 0.141 nan 8.290 nan 0.000 0.579 130 D N -0.534 119.844 120.400 -0.035 0.000 2.345 130 D HA 0.201 4.842 4.640 0.002 0.000 0.247 130 D C 0.572 176.811 176.300 -0.100 0.000 1.108 130 D CA -0.214 53.749 54.000 -0.062 0.000 0.894 130 D CB 1.431 42.300 40.800 0.115 0.000 1.203 130 D HN 0.379 nan 8.370 nan 0.000 0.430 131 C N 2.729 121.837 119.300 -0.320 0.000 2.563 131 C HA -0.013 4.448 4.460 0.002 0.000 0.411 131 C C 1.236 176.281 174.990 0.092 0.000 1.386 131 C CA -0.033 58.872 59.018 -0.189 0.000 1.703 131 C CB -0.494 27.001 27.740 -0.408 0.000 2.596 131 C HN 0.451 nan 8.230 nan 0.000 0.605 132 K N 3.287 123.771 120.400 0.139 0.000 2.413 132 K HA 0.263 4.584 4.320 0.002 0.000 0.204 132 K C -0.034 176.704 176.600 0.230 0.000 1.041 132 K CA 0.276 56.676 56.287 0.190 0.000 1.082 132 K CB 0.344 32.916 32.500 0.121 0.000 0.871 132 K HN 0.881 nan 8.250 nan 0.000 0.535 133 E N 0.413 120.777 120.200 0.273 0.000 2.422 133 E HA 0.197 4.548 4.350 0.002 0.000 0.289 133 E C -2.046 174.757 176.600 0.339 0.000 0.985 133 E CA -0.456 56.113 56.400 0.283 0.000 0.812 133 E CB 2.171 32.000 29.700 0.216 0.000 1.226 133 E HN -0.135 nan 8.360 nan 0.000 0.419 134 V N 4.173 124.274 119.914 0.312 0.000 2.638 134 V HA 0.527 4.648 4.120 0.002 0.000 0.306 134 V C -1.355 174.869 176.094 0.217 0.000 1.052 134 V CA -0.572 61.834 62.300 0.177 0.000 0.885 134 V CB 1.822 33.605 31.823 -0.067 0.000 0.999 134 V HN 0.745 nan 8.190 nan 0.000 0.424 135 N N 6.030 124.868 118.700 0.231 0.000 2.419 135 N HA 0.578 5.319 4.740 0.002 0.000 0.277 135 N C -1.032 174.633 175.510 0.258 0.000 1.006 135 N CA -0.496 52.753 53.050 0.330 0.000 0.923 135 N CB 1.741 40.521 38.487 0.489 0.000 1.140 135 N HN 0.554 nan 8.380 nan 0.000 0.488 136 I N 1.634 122.269 120.570 0.108 0.000 2.412 136 I HA 0.344 4.515 4.170 0.002 0.000 0.296 136 I C -0.683 175.349 176.117 -0.141 0.000 0.987 136 I CA -0.584 60.694 61.300 -0.037 0.000 1.180 136 I CB 1.514 39.393 38.000 -0.203 0.000 1.340 136 I HN 0.411 nan 8.210 nan 0.000 0.455 137 W N 6.996 128.104 121.300 -0.320 0.000 2.647 137 W HA 0.535 5.196 4.660 0.002 0.000 0.328 137 W C -1.933 174.416 176.519 -0.284 0.000 1.018 137 W CA -0.660 56.412 57.345 -0.456 0.000 1.245 137 W CB 1.696 30.721 29.460 -0.725 0.000 1.356 137 W HN 0.078 nan 8.180 nan 0.000 0.443 138 V N 6.242 125.990 119.914 -0.277 0.000 2.350 138 V HA 0.130 4.251 4.120 0.002 0.000 0.276 138 V C 0.572 176.610 176.094 -0.093 0.000 1.028 138 V CA -0.404 61.815 62.300 -0.134 0.000 0.860 138 V CB 0.768 32.463 31.823 -0.213 0.000 0.990 138 V HN 0.509 nan 8.190 nan 0.000 0.453 139 C N 4.405 123.690 119.300 -0.025 0.000 2.642 139 C HA 0.312 4.773 4.460 0.002 0.000 0.420 139 C C 1.674 176.626 174.990 -0.063 0.000 1.349 139 C CA 0.353 59.326 59.018 -0.076 0.000 1.821 139 C CB 0.036 27.704 27.740 -0.120 0.000 2.637 139 C HN 1.024 nan 8.230 nan 0.000 0.605 140 A N 2.593 125.372 122.820 -0.069 0.000 2.169 140 A HA 0.359 4.680 4.320 0.002 0.000 0.210 140 A C 0.876 178.445 177.584 -0.025 0.000 1.168 140 A CA 0.708 52.710 52.037 -0.059 0.000 0.813 140 A CB -0.022 18.897 19.000 -0.135 0.000 0.861 140 A HN 1.023 nan 8.150 nan 0.000 0.481 141 S N -3.550 112.140 115.700 -0.016 0.000 2.596 141 S HA 0.389 4.860 4.470 0.002 0.000 0.270 141 S C 0.441 175.036 174.600 -0.007 0.000 1.155 141 S CA 0.302 58.497 58.200 -0.009 0.000 0.827 141 S CB 0.806 64.005 63.200 -0.002 0.000 1.130 141 S HN -0.019 nan 8.310 nan 0.000 0.467 142 T N 1.318 115.868 114.554 -0.006 0.000 2.833 142 T HA -0.083 4.268 4.350 0.002 0.000 0.269 142 T C 0.960 175.667 174.700 0.012 0.000 1.054 142 T CA 1.981 64.082 62.100 0.002 0.000 1.135 142 T CB -0.677 68.189 68.868 -0.003 0.000 0.869 142 T HN 0.665 nan 8.240 nan 0.000 0.466 143 D N 1.138 121.540 120.400 0.003 0.000 2.104 143 D HA -0.084 4.557 4.640 0.002 0.000 0.194 143 D C 2.264 178.599 176.300 0.058 0.000 0.994 143 D CA 1.139 55.143 54.000 0.007 0.000 0.830 143 D CB -0.141 40.639 40.800 -0.032 0.000 0.959 143 D HN 0.521 nan 8.370 nan 0.000 0.452 144 E N 0.288 120.529 120.200 0.068 0.000 2.072 144 E HA -0.130 4.222 4.350 0.002 0.000 0.191 144 E C 2.034 178.748 176.600 0.191 0.000 0.985 144 E CA 0.629 57.122 56.400 0.156 0.000 0.801 144 E CB -0.040 29.593 29.700 -0.112 0.000 0.750 144 E HN 0.421 nan 8.360 nan 0.000 0.452 145 E N 1.001 121.248 120.200 0.078 0.000 2.118 145 E HA -0.207 4.144 4.350 0.002 0.000 0.195 145 E C 1.607 178.276 176.600 0.115 0.000 0.992 145 E CA 1.050 57.505 56.400 0.092 0.000 0.804 145 E CB -0.065 29.660 29.700 0.041 0.000 0.741 145 E HN 0.256 nan 8.360 nan 0.000 0.458 146 D N 0.417 120.871 120.400 0.090 0.000 2.218 146 D HA -0.105 4.536 4.640 0.002 0.000 0.204 146 D C 2.056 178.405 176.300 0.082 0.000 0.976 146 D CA 0.601 54.641 54.000 0.067 0.000 0.853 146 D CB -0.015 40.807 40.800 0.037 0.000 0.939 146 D HN 0.040 nan 8.370 nan 0.000 0.481 147 V N 1.064 121.058 119.914 0.133 0.000 2.358 147 V HA -0.185 3.937 4.120 0.002 0.000 0.246 147 V C 2.487 178.621 176.094 0.066 0.000 1.047 147 V CA 1.045 63.404 62.300 0.099 0.000 1.035 147 V CB -0.119 31.777 31.823 0.122 0.000 0.658 147 V HN 0.177 nan 8.190 nan 0.000 0.452 148 I N -0.584 120.066 120.570 0.132 0.000 2.333 148 I HA -0.145 4.027 4.170 0.002 0.000 0.246 148 I C 2.561 178.716 176.117 0.064 0.000 1.106 148 I CA 1.250 62.604 61.300 0.089 0.000 1.411 148 I CB -0.110 37.996 38.000 0.177 0.000 1.082 148 I HN 0.362 nan 8.210 nan 0.000 0.420 149 E N -0.075 120.169 120.200 0.073 0.000 2.150 149 E HA -0.170 4.181 4.350 0.002 0.000 0.193 149 E C 2.014 178.633 176.600 0.031 0.000 0.985 149 E CA 1.517 57.945 56.400 0.048 0.000 0.814 149 E CB -0.046 29.681 29.700 0.045 0.000 0.752 149 E HN 0.435 nan 8.360 nan 0.000 0.466 150 T N 0.969 115.541 114.554 0.030 0.000 2.720 150 T HA -0.175 4.176 4.350 0.002 0.000 0.268 150 T C 1.976 176.682 174.700 0.011 0.000 1.037 150 T CA 1.376 63.486 62.100 0.017 0.000 1.144 150 T CB -0.157 68.718 68.868 0.013 0.000 0.864 150 T HN 0.247 nan 8.240 nan 0.000 0.444 151 A N 1.309 124.135 122.820 0.010 0.000 1.897 151 A HA 0.093 4.414 4.320 0.002 0.000 0.215 151 A C 2.073 179.656 177.584 -0.001 0.000 1.181 151 A CA 1.375 53.411 52.037 -0.002 0.000 0.620 151 A CB -0.451 18.538 19.000 -0.017 0.000 0.821 151 A HN 0.708 nan 8.150 nan 0.000 0.443 152 I N -4.917 115.657 120.570 0.006 0.000 4.154 152 I HA 0.573 4.744 4.170 0.002 0.000 0.334 152 I C 0.747 176.873 176.117 0.015 0.000 1.371 152 I CA 0.086 61.390 61.300 0.007 0.000 1.110 152 I CB 0.097 38.102 38.000 0.008 0.000 1.085 152 I HN 0.438 nan 8.210 nan 0.000 0.398 153 G N 1.812 110.622 108.800 0.017 0.000 2.699 153 G HA2 -0.188 3.774 3.960 0.002 0.000 0.686 153 G HA3 -0.188 3.774 3.960 0.002 0.000 0.686 153 G C -0.624 174.291 174.900 0.024 0.000 1.301 153 G CA -0.536 44.575 45.100 0.019 0.000 0.816 153 G HN 0.499 nan 8.290 nan 0.000 0.595 154 E N -1.004 119.210 120.200 0.023 0.000 2.452 154 E HA 0.287 4.638 4.350 0.002 0.000 0.261 154 E C 0.401 177.016 176.600 0.027 0.000 0.987 154 E CA -0.023 56.392 56.400 0.024 0.000 0.926 154 E CB 0.526 30.238 29.700 0.019 0.000 0.934 154 E HN 0.524 nan 8.360 nan 0.000 0.452 155 V N 6.706 126.636 119.914 0.028 0.000 2.370 155 V HA 0.326 4.447 4.120 0.002 0.000 0.279 155 V C 0.205 176.312 176.094 0.021 0.000 1.029 155 V CA -0.435 61.882 62.300 0.027 0.000 0.870 155 V CB 0.972 32.812 31.823 0.028 0.000 0.984 155 V HN 0.522 nan 8.190 nan 0.000 0.451 156 I N 6.605 127.190 120.570 0.024 0.000 2.378 156 I HA 0.403 4.574 4.170 0.002 0.000 0.291 156 I C -2.278 173.851 176.117 0.020 0.000 0.992 156 I CA -2.241 59.071 61.300 0.020 0.000 1.154 156 I CB 2.402 40.415 38.000 0.022 0.000 1.315 156 I HN 0.408 nan 8.210 nan 0.000 0.448 157 P HA -0.026 nan 4.420 nan 0.000 0.263 157 P C 0.905 178.214 177.300 0.016 0.000 1.168 157 P CA 0.878 63.984 63.100 0.011 0.000 0.759 157 P CB 0.453 32.156 31.700 0.003 0.000 0.782 158 G N 1.793 110.605 108.800 0.020 0.000 2.267 158 G HA2 -0.240 3.722 3.960 0.002 0.000 0.257 158 G HA3 -0.240 3.722 3.960 0.002 0.000 0.257 158 G C 0.375 175.307 174.900 0.053 0.000 0.998 158 G CA 0.128 45.241 45.100 0.021 0.000 0.620 158 G HN 0.909 nan 8.290 nan 0.000 0.529 159 A N 0.784 123.640 122.820 0.060 0.000 2.540 159 A HA 0.753 5.074 4.320 0.002 0.000 0.340 159 A C -0.134 177.512 177.584 0.104 0.000 1.424 159 A CA -0.369 51.712 52.037 0.073 0.000 0.940 159 A CB 0.412 19.443 19.000 0.052 0.000 1.149 159 A HN 0.527 nan 8.150 nan 0.000 0.505 160 L N 2.347 123.662 121.223 0.154 0.000 2.350 160 L HA 0.482 4.823 4.340 0.002 0.000 0.275 160 L C 0.102 177.099 176.870 0.212 0.000 1.099 160 L CA 0.052 55.033 54.840 0.235 0.000 0.808 160 L CB 0.946 43.233 42.059 0.380 0.000 1.149 160 L HN 0.554 nan 8.230 nan 0.000 0.442 161 I N 2.229 122.930 120.570 0.218 0.000 2.433 161 I HA 0.563 4.734 4.170 0.002 0.000 0.292 161 I C -0.354 175.904 176.117 0.235 0.000 1.001 161 I CA -0.175 61.226 61.300 0.168 0.000 1.119 161 I CB 1.776 39.835 38.000 0.098 0.000 1.289 161 I HN 0.721 nan 8.210 nan 0.000 0.438 162 S N 3.649 119.442 115.700 0.155 0.000 2.570 162 S HA 0.991 5.462 4.470 0.002 0.000 0.270 162 S C -0.642 173.851 174.600 -0.178 0.000 1.149 162 S CA -0.656 57.591 58.200 0.079 0.000 0.837 162 S CB 2.367 65.734 63.200 0.278 0.000 1.124 162 S HN 1.150 nan 8.310 nan 0.000 0.465 163 G N 0.505 108.828 108.800 -0.795 0.000 2.339 163 G HA2 0.485 4.446 3.960 0.002 0.000 0.302 163 G HA3 0.485 4.446 3.960 0.002 0.000 0.302 163 G C -3.713 170.586 174.900 -1.001 0.000 1.425 163 G CA -0.738 43.891 45.100 -0.786 0.000 0.899 163 G HN 0.631 nan 8.290 nan 0.000 0.619 164 P HA 0.341 nan 4.420 nan 0.000 0.268 164 P C 1.124 178.363 177.300 -0.102 0.000 1.205 164 P CA 0.682 63.724 63.100 -0.096 0.000 0.771 164 P CB 1.334 33.083 31.700 0.082 0.000 0.858 165 A N 4.514 127.318 122.820 -0.027 0.000 1.903 165 A HA -0.197 4.124 4.320 0.002 0.000 0.219 165 A C 2.356 179.913 177.584 -0.045 0.000 1.191 165 A CA 2.431 54.449 52.037 -0.033 0.000 0.638 165 A CB -1.978 17.040 19.000 0.029 0.000 0.823 165 A HN 0.630 nan 8.150 nan 0.000 0.451 166 G N -1.546 107.243 108.800 -0.019 0.000 2.501 166 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 166 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 166 G C 1.527 176.409 174.900 -0.030 0.000 1.114 166 G CA 1.148 46.233 45.100 -0.025 0.000 0.757 166 G HN 0.680 nan 8.290 nan 0.000 0.559 167 Q N -0.607 119.173 119.800 -0.034 0.000 2.263 167 Q HA 0.046 4.387 4.340 0.002 0.000 0.196 167 Q C 2.484 178.457 176.000 -0.044 0.000 0.965 167 Q CA -0.076 55.708 55.803 -0.032 0.000 0.851 167 Q CB 0.005 28.727 28.738 -0.026 0.000 0.948 167 Q HN 0.256 nan 8.270 nan 0.000 0.516 168 I N 1.539 122.070 120.570 -0.065 0.000 2.194 168 I HA -0.255 3.917 4.170 0.002 0.000 0.246 168 I C 1.899 177.982 176.117 -0.058 0.000 1.093 168 I CA 1.524 62.787 61.300 -0.061 0.000 1.355 168 I CB -0.798 37.154 38.000 -0.079 0.000 1.046 168 I HN 0.315 nan 8.210 nan 0.000 0.413 169 L N -0.155 121.024 121.223 -0.074 0.000 2.818 169 L HA 0.260 4.601 4.340 0.002 0.000 0.243 169 L C 2.038 178.860 176.870 -0.080 0.000 1.185 169 L CA -0.003 54.781 54.840 -0.092 0.000 0.988 169 L CB -0.177 41.800 42.059 -0.137 0.000 1.292 169 L HN 0.146 nan 8.230 nan 0.000 0.519 170 G N 0.101 108.867 108.800 -0.057 0.000 2.484 170 G HA2 -0.137 3.824 3.960 0.002 0.000 0.218 170 G HA3 -0.137 3.824 3.960 0.002 0.000 0.218 170 G C 1.409 176.285 174.900 -0.039 0.000 1.130 170 G CA 0.672 45.745 45.100 -0.046 0.000 0.784 170 G HN 0.479 nan 8.290 nan 0.000 0.543 171 G N -0.013 108.764 108.800 -0.037 0.000 2.985 171 G HA2 0.340 4.301 3.960 0.002 0.000 0.209 171 G HA3 0.340 4.301 3.960 0.002 0.000 0.209 171 G C 0.720 175.605 174.900 -0.025 0.000 1.165 171 G CA -0.411 44.673 45.100 -0.026 0.000 0.776 171 G HN 0.355 nan 8.290 nan 0.000 0.541 172 L N 0.000 121.199 121.223 -0.041 0.000 2.949 172 L HA 0.000 4.341 4.340 0.002 0.000 0.249 172 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 172 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502