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 3fe6_1_A DATA FIRST_RESID 3 DATA SEQUENCE DWVPPEVFDL VAEDKARcMS EHGTTQAQID DVDKGNLVNE PSITcYMYcL DATA SEQUENCE LEAFSLVDDE ANVDEDIMLG LLPDQLQERA QSVMGKcLPT SGSDNcNKIY DATA SEQUENCE NLAKcVQESA PDVWFVI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.262 176.300 -0.064 0.000 2.045 3 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 3 D CB 0.000 40.720 40.800 -0.133 0.000 0.688 4 W N 3.397 124.635 121.300 -0.103 0.000 2.595 4 W HA 0.170 4.807 4.660 -0.039 0.000 0.257 4 W C -0.462 175.965 176.519 -0.153 0.000 1.267 4 W CA -0.030 57.250 57.345 -0.107 0.000 1.300 4 W CB -0.558 28.847 29.460 -0.093 0.000 1.120 4 W HN 0.121 nan 8.180 nan 0.000 0.618 5 V N 5.593 124.937 119.914 -0.950 0.000 2.470 5 V HA 0.096 4.194 4.120 -0.037 0.000 0.276 5 V C -1.463 174.392 176.094 -0.398 0.000 1.040 5 V CA -1.257 60.406 62.300 -1.062 0.000 1.008 5 V CB 0.179 31.166 31.823 -1.392 0.000 0.990 5 V HN -0.163 nan 8.190 nan 0.000 0.477 6 P HA 0.341 nan 4.420 nan 0.000 0.282 6 P C -2.429 174.879 177.300 0.014 0.000 1.249 6 P CA -2.145 60.907 63.100 -0.080 0.000 0.806 6 P CB 0.882 32.555 31.700 -0.046 0.000 0.984 7 P HA -0.074 nan 4.420 nan 0.000 0.226 7 P C 1.014 178.446 177.300 0.220 0.000 1.153 7 P CA 1.127 64.342 63.100 0.192 0.000 0.777 7 P CB 0.133 31.867 31.700 0.057 0.000 0.794 8 E N -0.695 119.553 120.200 0.080 0.000 2.204 8 E HA -0.106 4.222 4.350 -0.037 0.000 0.195 8 E C 1.897 178.497 176.600 0.001 0.000 0.990 8 E CA 0.486 56.912 56.400 0.043 0.000 0.821 8 E CB -1.104 28.601 29.700 0.008 0.000 0.750 8 E HN 0.027 nan 8.360 nan 0.000 0.477 9 V N -0.174 119.679 119.914 -0.103 0.000 2.490 9 V HA -0.231 3.866 4.120 -0.037 0.000 0.250 9 V C 1.361 177.277 176.094 -0.298 0.000 1.061 9 V CA 1.483 63.611 62.300 -0.287 0.000 1.064 9 V CB -0.301 31.239 31.823 -0.472 0.000 0.670 9 V HN 0.219 nan 8.190 nan 0.000 0.461 10 F N 0.649 120.574 119.950 -0.042 0.000 2.146 10 F HA -0.098 4.408 4.527 -0.036 0.000 0.298 10 F C 2.246 178.045 175.800 -0.003 0.000 1.096 10 F CA 2.087 60.076 58.000 -0.019 0.000 1.275 10 F CB -0.595 38.393 39.000 -0.020 0.000 1.008 10 F HN 0.272 nan 8.300 nan 0.000 0.480 11 D N 0.049 120.545 120.400 0.159 0.000 2.183 11 D HA -0.093 4.525 4.640 -0.037 0.000 0.203 11 D C 2.146 178.490 176.300 0.073 0.000 0.969 11 D CA 0.740 54.801 54.000 0.102 0.000 0.842 11 D CB -0.084 40.764 40.800 0.080 0.000 0.957 11 D HN 0.182 nan 8.370 nan 0.000 0.484 12 L N -0.422 120.825 121.223 0.040 0.000 2.083 12 L HA -0.106 4.212 4.340 -0.037 0.000 0.209 12 L C 2.033 178.977 176.870 0.123 0.000 1.083 12 L CA 0.638 55.509 54.840 0.052 0.000 0.752 12 L CB -0.060 41.989 42.059 -0.017 0.000 0.899 12 L HN 0.042 nan 8.230 nan 0.000 0.433 13 V N -0.783 119.157 119.914 0.044 0.000 3.608 13 V HA 0.061 4.159 4.120 -0.037 0.000 0.269 13 V C 2.349 178.531 176.094 0.147 0.000 1.245 13 V CA 0.831 63.204 62.300 0.120 0.000 1.138 13 V CB 0.121 31.890 31.823 -0.091 0.000 0.841 13 V HN 0.369 nan 8.190 nan 0.000 0.451 14 A N 0.489 123.378 122.820 0.116 0.000 1.883 14 A HA -0.298 3.999 4.320 -0.037 0.000 0.217 14 A C 2.222 179.867 177.584 0.101 0.000 1.186 14 A CA 2.341 54.443 52.037 0.108 0.000 0.624 14 A CB -0.350 18.706 19.000 0.093 0.000 0.822 14 A HN 0.610 nan 8.150 nan 0.000 0.444 15 E N -0.425 119.830 120.200 0.092 0.000 2.047 15 E HA -0.201 4.127 4.350 -0.037 0.000 0.191 15 E C 1.424 178.062 176.600 0.063 0.000 0.987 15 E CA 1.232 57.671 56.400 0.065 0.000 0.799 15 E CB -0.144 29.584 29.700 0.046 0.000 0.752 15 E HN 0.574 nan 8.360 nan 0.000 0.449 16 D N 0.394 120.839 120.400 0.074 0.000 2.144 16 D HA -0.178 4.440 4.640 -0.037 0.000 0.199 16 D C 1.864 178.219 176.300 0.092 0.000 0.984 16 D CA 0.910 54.940 54.000 0.050 0.000 0.834 16 D CB -0.104 40.708 40.800 0.019 0.000 0.955 16 D HN 0.194 nan 8.370 nan 0.000 0.465 17 K N 1.111 121.595 120.400 0.140 0.000 2.032 17 K HA -0.141 4.157 4.320 -0.037 0.000 0.209 17 K C 2.083 178.815 176.600 0.220 0.000 1.048 17 K CA 1.411 57.830 56.287 0.220 0.000 0.927 17 K CB -0.034 32.595 32.500 0.214 0.000 0.712 17 K HN -0.025 nan 8.250 nan 0.000 0.441 18 A N 1.646 124.547 122.820 0.136 0.000 1.902 18 A HA -0.182 4.116 4.320 -0.037 0.000 0.217 18 A C 2.193 179.831 177.584 0.089 0.000 1.181 18 A CA 1.615 53.711 52.037 0.099 0.000 0.623 18 A CB -0.605 18.434 19.000 0.065 0.000 0.818 18 A HN 0.467 nan 8.150 nan 0.000 0.443 19 R N -0.660 119.885 120.500 0.075 0.000 2.066 19 R HA -0.149 4.169 4.340 -0.037 0.000 0.232 19 R C 2.143 178.481 176.300 0.064 0.000 1.131 19 R CA 2.004 58.131 56.100 0.044 0.000 0.955 19 R CB -0.742 29.569 30.300 0.019 0.000 0.851 19 R HN 0.525 nan 8.270 nan 0.000 0.432 20 c N 0.666 119.344 118.600 0.130 0.000 2.429 20 c HA -0.047 4.501 4.570 -0.037 0.000 0.277 20 c C 2.709 177.011 174.090 0.354 0.000 1.262 20 c CA 0.786 57.256 56.329 0.236 0.000 1.733 20 c CB -0.768 41.843 42.510 0.169 0.000 2.010 20 c HN 0.580 nan 8.230 nan 0.000 0.483 21 M N 0.172 119.971 119.600 0.330 0.000 2.117 21 M HA -0.151 4.307 4.480 -0.037 0.000 0.262 21 M C 2.529 178.890 176.300 0.102 0.000 1.065 21 M CA 1.816 57.237 55.300 0.201 0.000 1.114 21 M CB -0.644 32.004 32.600 0.080 0.000 1.361 21 M HN 0.450 nan 8.290 nan 0.000 0.408 22 S N 0.376 116.111 115.700 0.059 0.000 2.356 22 S HA -0.176 4.272 4.470 -0.037 0.000 0.223 22 S C 1.689 176.262 174.600 -0.046 0.000 1.032 22 S CA 1.563 59.768 58.200 0.008 0.000 1.005 22 S CB -0.193 63.007 63.200 0.001 0.000 0.867 22 S HN 0.467 nan 8.310 nan 0.000 0.449 23 E N -0.672 119.452 120.200 -0.127 0.000 2.110 23 E HA -0.138 4.189 4.350 -0.037 0.000 0.193 23 E C 1.473 177.826 176.600 -0.411 0.000 0.988 23 E CA 1.237 57.430 56.400 -0.344 0.000 0.804 23 E CB -0.092 29.241 29.700 -0.611 0.000 0.745 23 E HN 0.653 nan 8.360 nan 0.000 0.458 24 H N -1.750 117.370 119.070 0.083 0.000 2.755 24 H HA 0.222 4.748 4.556 -0.051 0.000 0.273 24 H C 1.091 176.456 175.328 0.062 0.000 1.055 24 H CA 0.719 56.818 56.048 0.085 0.000 1.191 24 H CB 1.433 31.273 29.762 0.131 0.000 1.536 24 H HN 0.281 nan 8.280 nan 0.000 0.529 25 G N 2.048 110.912 108.800 0.107 0.000 2.160 25 G HA2 -0.281 3.657 3.960 -0.037 0.000 0.244 25 G HA3 -0.281 3.657 3.960 -0.037 0.000 0.244 25 G C 0.164 175.098 174.900 0.057 0.000 1.022 25 G CA 0.513 45.652 45.100 0.065 0.000 0.741 25 G HN 0.341 nan 8.290 nan 0.000 0.508 26 T N 1.485 116.078 114.554 0.065 0.000 2.884 26 T HA 0.525 4.853 4.350 -0.037 0.000 0.298 26 T C 0.918 175.584 174.700 -0.057 0.000 0.998 26 T CA 0.546 62.641 62.100 -0.008 0.000 1.124 26 T CB 1.513 70.327 68.868 -0.089 0.000 0.931 26 T HN 0.961 nan 8.240 nan 0.000 0.531 27 T N 0.541 115.056 114.554 -0.065 0.000 2.934 27 T HA 0.296 4.624 4.350 -0.037 0.000 0.283 27 T C 1.207 175.847 174.700 -0.100 0.000 1.005 27 T CA -0.832 61.230 62.100 -0.063 0.000 1.041 27 T CB 1.536 70.385 68.868 -0.032 0.000 1.042 27 T HN 0.401 nan 8.240 nan 0.000 0.505 28 Q N 1.547 121.302 119.800 -0.075 0.000 2.170 28 Q HA 0.026 4.343 4.340 -0.037 0.000 0.203 28 Q C 2.272 178.241 176.000 -0.050 0.000 0.976 28 Q CA 2.154 57.913 55.803 -0.073 0.000 0.858 28 Q CB -1.010 27.704 28.738 -0.039 0.000 0.907 28 Q HN 0.935 nan 8.270 nan 0.000 0.433 29 A N 0.029 122.830 122.820 -0.032 0.000 1.933 29 A HA -0.240 4.058 4.320 -0.037 0.000 0.218 29 A C 1.988 179.567 177.584 -0.008 0.000 1.175 29 A CA 1.620 53.650 52.037 -0.012 0.000 0.628 29 A CB -0.503 18.494 19.000 -0.005 0.000 0.814 29 A HN 0.563 nan 8.150 nan 0.000 0.444 30 Q N -0.664 119.121 119.800 -0.025 0.000 2.119 30 Q HA -0.057 4.261 4.340 -0.037 0.000 0.201 30 Q C 1.973 177.966 176.000 -0.011 0.000 0.972 30 Q CA 1.373 57.169 55.803 -0.012 0.000 0.847 30 Q CB -0.261 28.462 28.738 -0.025 0.000 0.903 30 Q HN 0.753 nan 8.270 nan 0.000 0.433 31 I N 0.974 121.503 120.570 -0.069 0.000 2.252 31 I HA -0.246 3.902 4.170 -0.037 0.000 0.245 31 I C 1.473 177.598 176.117 0.014 0.000 1.102 31 I CA 0.862 62.124 61.300 -0.063 0.000 1.385 31 I CB -0.216 37.685 38.000 -0.164 0.000 1.064 31 I HN 0.128 nan 8.210 nan 0.000 0.414 32 D N 0.684 121.093 120.400 0.014 0.000 2.144 32 D HA -0.212 4.406 4.640 -0.037 0.000 0.199 32 D C 1.738 178.081 176.300 0.072 0.000 0.984 32 D CA 1.348 55.374 54.000 0.042 0.000 0.834 32 D CB -0.359 40.458 40.800 0.029 0.000 0.955 32 D HN 0.280 nan 8.370 nan 0.000 0.465 33 D N 0.039 120.479 120.400 0.066 0.000 2.097 33 D HA -0.116 4.502 4.640 -0.037 0.000 0.197 33 D C 1.980 178.361 176.300 0.135 0.000 0.984 33 D CA 0.386 54.437 54.000 0.085 0.000 0.826 33 D CB -0.020 40.820 40.800 0.066 0.000 0.973 33 D HN 0.002 nan 8.370 nan 0.000 0.460 34 V N 0.163 120.173 119.914 0.160 0.000 2.667 34 V HA -0.146 3.952 4.120 -0.037 0.000 0.252 34 V C 1.657 177.997 176.094 0.410 0.000 1.065 34 V CA 2.049 64.510 62.300 0.269 0.000 1.083 34 V CB -0.246 31.744 31.823 0.277 0.000 0.692 34 V HN 0.124 nan 8.190 nan 0.000 0.468 35 D N 0.141 120.688 120.400 0.244 0.000 2.178 35 D HA -0.171 4.447 4.640 -0.037 0.000 0.202 35 D C 2.038 178.523 176.300 0.309 0.000 0.974 35 D CA 1.370 55.495 54.000 0.208 0.000 0.841 35 D CB -0.117 40.746 40.800 0.106 0.000 0.953 35 D HN 0.479 nan 8.370 nan 0.000 0.478 36 K N -1.243 119.303 120.400 0.243 0.000 2.444 36 K HA 0.261 4.559 4.320 -0.037 0.000 0.193 36 K C 1.054 177.774 176.600 0.200 0.000 1.024 36 K CA 0.534 56.941 56.287 0.200 0.000 1.077 36 K CB 0.640 33.215 32.500 0.125 0.000 0.833 36 K HN 0.207 nan 8.250 nan 0.000 0.517 37 G N 1.642 110.593 108.800 0.252 0.000 2.148 37 G HA2 -0.169 3.769 3.960 -0.037 0.000 0.203 37 G HA3 -0.169 3.769 3.960 -0.037 0.000 0.203 37 G C -0.696 174.217 174.900 0.021 0.000 0.993 37 G CA -0.659 44.493 45.100 0.087 0.000 0.661 37 G HN 0.219 nan 8.290 nan 0.000 0.518 38 N N 0.890 119.641 118.700 0.086 0.000 2.469 38 N HA 0.567 5.285 4.740 -0.037 0.000 0.253 38 N C -0.114 175.454 175.510 0.096 0.000 0.970 38 N CA -0.024 53.065 53.050 0.065 0.000 0.940 38 N CB 1.394 39.921 38.487 0.068 0.000 1.128 38 N HN 0.306 nan 8.380 nan 0.000 0.503 39 L N 1.987 123.262 121.223 0.086 0.000 2.356 39 L HA 0.638 4.956 4.340 -0.037 0.000 0.277 39 L C 0.071 177.094 176.870 0.255 0.000 0.996 39 L CA -1.208 53.731 54.840 0.165 0.000 0.822 39 L CB 1.700 43.807 42.059 0.080 0.000 1.256 39 L HN 0.143 nan 8.230 nan 0.000 0.413 40 V N -0.490 119.572 119.914 0.247 0.000 2.914 40 V HA 0.420 4.518 4.120 -0.037 0.000 0.314 40 V C -0.085 175.954 176.094 -0.092 0.000 1.084 40 V CA -0.867 61.508 62.300 0.125 0.000 0.963 40 V CB 2.121 33.967 31.823 0.037 0.000 1.025 40 V HN 0.866 nan 8.190 nan 0.000 0.432 41 N N 1.926 120.325 118.700 -0.502 0.000 3.243 41 N HA 0.090 4.808 4.740 -0.037 0.000 0.310 41 N C -0.456 174.869 175.510 -0.308 0.000 1.313 41 N CA -0.261 52.310 53.050 -0.799 0.000 1.204 41 N CB 0.232 38.121 38.487 -0.996 0.000 1.483 41 N HN 0.709 nan 8.380 nan 0.000 0.553 42 E N 0.965 121.075 120.200 -0.149 0.000 2.134 42 E HA 0.174 4.502 4.350 -0.037 0.000 0.278 42 E C -1.713 174.872 176.600 -0.026 0.000 0.959 42 E CA -1.990 54.372 56.400 -0.064 0.000 0.783 42 E CB 1.938 31.626 29.700 -0.020 0.000 1.095 42 E HN 0.304 nan 8.360 nan 0.000 0.399 43 P HA -0.192 nan 4.420 nan 0.000 0.217 43 P C 1.362 178.682 177.300 0.034 0.000 1.148 43 P CA 1.383 64.481 63.100 -0.003 0.000 0.828 43 P CB 0.269 31.969 31.700 0.001 0.000 0.783 44 S N -1.370 114.363 115.700 0.056 0.000 2.400 44 S HA -0.171 4.277 4.470 -0.037 0.000 0.232 44 S C 1.861 176.528 174.600 0.113 0.000 1.025 44 S CA 1.178 59.436 58.200 0.097 0.000 0.993 44 S CB -1.226 62.017 63.200 0.071 0.000 0.808 44 S HN 0.061 nan 8.310 nan 0.000 0.478 45 I N 2.451 123.076 120.570 0.092 0.000 2.927 45 I HA 0.015 4.163 4.170 -0.037 0.000 0.268 45 I C 2.438 178.667 176.117 0.187 0.000 1.153 45 I CA 1.380 62.760 61.300 0.135 0.000 1.459 45 I CB -0.503 37.559 38.000 0.103 0.000 1.149 45 I HN 0.490 nan 8.210 nan 0.000 0.443 46 T N -2.175 112.457 114.554 0.130 0.000 2.857 46 T HA -0.158 4.170 4.350 -0.037 0.000 0.266 46 T C 2.051 176.801 174.700 0.084 0.000 1.048 46 T CA 1.497 63.681 62.100 0.139 0.000 1.139 46 T CB -1.475 67.465 68.868 0.121 0.000 0.874 46 T HN 0.367 nan 8.240 nan 0.000 0.455 47 c N 0.516 119.103 118.600 -0.021 0.000 2.432 47 c HA 0.116 4.664 4.570 -0.037 0.000 0.280 47 c C 2.351 176.288 174.090 -0.255 0.000 1.353 47 c CA 0.113 56.302 56.329 -0.234 0.000 1.766 47 c CB -1.713 40.468 42.510 -0.548 0.000 1.924 47 c HN 0.673 nan 8.230 nan 0.000 0.509 48 Y N 1.409 121.633 120.300 -0.127 0.000 2.181 48 Y HA -0.183 4.344 4.550 -0.038 0.000 0.288 48 Y C 2.377 178.295 175.900 0.030 0.000 1.146 48 Y CA 1.695 59.811 58.100 0.025 0.000 1.164 48 Y CB -0.460 38.043 38.460 0.072 0.000 0.982 48 Y HN 0.238 nan 8.280 nan 0.000 0.515 49 M N -1.442 118.183 119.600 0.042 0.000 2.132 49 M HA -0.209 4.249 4.480 -0.037 0.000 0.263 49 M C 2.083 178.336 176.300 -0.079 0.000 1.065 49 M CA 2.005 57.278 55.300 -0.044 0.000 1.122 49 M CB -0.696 31.978 32.600 0.124 0.000 1.365 49 M HN 0.444 nan 8.290 nan 0.000 0.411 50 Y N 0.273 120.518 120.300 -0.092 0.000 2.128 50 Y HA -0.324 4.238 4.550 0.019 0.000 0.284 50 Y C 2.683 178.525 175.900 -0.096 0.000 1.154 50 Y CA 1.796 59.849 58.100 -0.077 0.000 1.149 50 Y CB -0.750 37.668 38.460 -0.070 0.000 0.976 50 Y HN 0.356 nan 8.280 nan 0.000 0.505 51 c N -0.177 118.331 118.600 -0.154 0.000 2.413 51 c HA -0.183 4.365 4.570 -0.037 0.000 0.276 51 c C 2.689 176.625 174.090 -0.255 0.000 1.236 51 c CA 1.469 57.707 56.329 -0.153 0.000 1.735 51 c CB -1.680 40.868 42.510 0.064 0.000 2.031 51 c HN 0.691 nan 8.230 nan 0.000 0.474 52 L N 0.426 121.455 121.223 -0.324 0.000 2.072 52 L HA 0.078 4.396 4.340 -0.037 0.000 0.205 52 L C 2.348 179.159 176.870 -0.098 0.000 1.079 52 L CA 1.671 56.372 54.840 -0.231 0.000 0.752 52 L CB -0.752 41.072 42.059 -0.391 0.000 0.906 52 L HN 0.356 nan 8.230 nan 0.000 0.436 53 L N -0.793 120.315 121.223 -0.191 0.000 2.046 53 L HA -0.191 4.126 4.340 -0.037 0.000 0.208 53 L C 2.599 179.361 176.870 -0.180 0.000 1.077 53 L CA 1.375 56.132 54.840 -0.139 0.000 0.747 53 L CB -0.685 41.279 42.059 -0.159 0.000 0.896 53 L HN 0.337 nan 8.230 nan 0.000 0.432 54 E N 0.808 120.777 120.200 -0.385 0.000 2.110 54 E HA -0.222 4.106 4.350 -0.037 0.000 0.193 54 E C 2.137 178.588 176.600 -0.249 0.000 0.988 54 E CA 1.396 57.567 56.400 -0.383 0.000 0.804 54 E CB 0.074 29.426 29.700 -0.580 0.000 0.745 54 E HN 0.421 nan 8.360 nan 0.000 0.458 55 A N -0.257 122.403 122.820 -0.267 0.000 2.019 55 A HA -0.119 4.179 4.320 -0.037 0.000 0.219 55 A C 1.446 178.621 177.584 -0.681 0.000 1.164 55 A CA 0.977 52.757 52.037 -0.428 0.000 0.644 55 A CB -0.506 18.225 19.000 -0.448 0.000 0.805 55 A HN 0.244 nan 8.150 nan 0.000 0.449 56 F N -0.533 119.348 119.950 -0.115 0.000 2.668 56 F HA 0.265 4.770 4.527 -0.037 0.000 0.301 56 F C 1.111 176.867 175.800 -0.073 0.000 1.106 56 F CA 0.330 58.279 58.000 -0.085 0.000 1.289 56 F CB 0.022 38.971 39.000 -0.085 0.000 1.006 56 F HN 0.089 nan 8.300 nan 0.000 0.535 57 S N 0.180 115.869 115.700 -0.017 0.000 3.561 57 S HA -0.220 4.228 4.470 -0.037 0.000 0.318 57 S C 1.226 175.827 174.600 0.002 0.000 1.181 57 S CA 0.567 58.755 58.200 -0.020 0.000 0.916 57 S CB -1.854 61.341 63.200 -0.008 0.000 0.966 57 S HN 0.455 nan 8.310 nan 0.000 0.550 58 L N -0.096 121.128 121.223 0.001 0.000 2.446 58 L HA 0.170 4.488 4.340 -0.037 0.000 0.219 58 L C 0.919 177.783 176.870 -0.009 0.000 1.116 58 L CA 0.821 55.663 54.840 0.003 0.000 0.844 58 L CB 0.206 42.270 42.059 0.007 0.000 0.970 58 L HN 0.490 nan 8.230 nan 0.000 0.457 59 V N -4.373 115.517 119.914 -0.041 0.000 3.007 59 V HA 0.542 4.640 4.120 -0.037 0.000 0.311 59 V C -1.016 175.078 176.094 0.001 0.000 1.120 59 V CA -1.174 61.122 62.300 -0.006 0.000 0.980 59 V CB 1.908 33.736 31.823 0.009 0.000 1.033 59 V HN 0.082 nan 8.190 nan 0.000 0.429 60 D N 1.068 121.506 120.400 0.063 0.000 2.507 60 D HA 0.211 4.829 4.640 -0.037 0.000 0.280 60 D C 0.838 177.236 176.300 0.162 0.000 1.219 60 D CA 0.290 54.336 54.000 0.076 0.000 1.085 60 D CB 0.219 41.052 40.800 0.055 0.000 1.134 60 D HN 0.704 nan 8.370 nan 0.000 0.583 61 D N -1.268 119.205 120.400 0.122 0.000 2.371 61 D HA -0.151 4.467 4.640 -0.037 0.000 0.221 61 D C 0.243 176.596 176.300 0.088 0.000 0.986 61 D CA 0.696 54.776 54.000 0.133 0.000 0.899 61 D CB -0.089 40.755 40.800 0.074 0.000 0.902 61 D HN 0.445 nan 8.370 nan 0.000 0.530 62 E N -0.410 119.840 120.200 0.084 0.000 2.758 62 E HA 0.347 4.675 4.350 -0.037 0.000 0.215 62 E C 0.424 177.060 176.600 0.060 0.000 0.985 62 E CA 0.056 56.477 56.400 0.034 0.000 1.102 62 E CB 0.865 30.578 29.700 0.022 0.000 1.042 62 E HN 0.304 nan 8.360 nan 0.000 0.480 63 A N 1.623 124.545 122.820 0.171 0.000 2.872 63 A HA -0.196 4.102 4.320 -0.037 0.000 0.273 63 A C -0.098 177.562 177.584 0.126 0.000 1.442 63 A CA 0.507 52.680 52.037 0.227 0.000 0.801 63 A CB -2.156 16.938 19.000 0.156 0.000 1.031 63 A HN 0.274 nan 8.150 nan 0.000 0.582 64 N N 0.005 118.761 118.700 0.094 0.000 2.470 64 N HA 0.357 5.075 4.740 -0.037 0.000 0.268 64 N C 0.096 175.641 175.510 0.058 0.000 1.136 64 N CA 0.097 53.184 53.050 0.062 0.000 0.961 64 N CB 1.314 39.828 38.487 0.044 0.000 1.067 64 N HN 0.241 nan 8.380 nan 0.000 0.468 65 V N 1.784 121.726 119.914 0.047 0.000 2.583 65 V HA -0.017 4.081 4.120 -0.037 0.000 0.287 65 V C 0.700 176.810 176.094 0.026 0.000 1.051 65 V CA -0.350 61.972 62.300 0.037 0.000 1.010 65 V CB 1.118 32.963 31.823 0.036 0.000 0.988 65 V HN 0.542 nan 8.190 nan 0.000 0.478 66 D N 3.859 124.271 120.400 0.021 0.000 2.422 66 D HA 0.134 4.752 4.640 -0.037 0.000 0.227 66 D C 1.067 177.376 176.300 0.014 0.000 1.190 66 D CA -0.043 53.967 54.000 0.016 0.000 0.905 66 D CB 0.931 41.739 40.800 0.014 0.000 1.034 66 D HN 0.654 nan 8.370 nan 0.000 0.507 67 E N 1.837 122.044 120.200 0.012 0.000 2.106 67 E HA -0.157 4.171 4.350 -0.037 0.000 0.192 67 E C 0.917 177.520 176.600 0.005 0.000 0.984 67 E CA 0.771 57.176 56.400 0.008 0.000 0.806 67 E CB 0.340 30.044 29.700 0.006 0.000 0.750 67 E HN 0.459 nan 8.360 nan 0.000 0.458 68 D N 0.761 121.165 120.400 0.005 0.000 2.117 68 D HA -0.144 4.474 4.640 -0.037 0.000 0.197 68 D C 1.928 178.232 176.300 0.007 0.000 0.987 68 D CA 0.827 54.829 54.000 0.004 0.000 0.829 68 D CB -0.076 40.727 40.800 0.005 0.000 0.961 68 D HN 0.120 nan 8.370 nan 0.000 0.460 69 I N 0.501 121.078 120.570 0.011 0.000 2.252 69 I HA -0.204 3.944 4.170 -0.037 0.000 0.245 69 I C 2.332 178.459 176.117 0.015 0.000 1.102 69 I CA 0.711 62.021 61.300 0.016 0.000 1.385 69 I CB -0.687 37.326 38.000 0.022 0.000 1.064 69 I HN 0.059 nan 8.210 nan 0.000 0.414 70 M N 1.144 120.751 119.600 0.012 0.000 2.086 70 M HA -0.175 4.283 4.480 -0.037 0.000 0.261 70 M C 2.178 178.477 176.300 -0.001 0.000 1.067 70 M CA 1.904 57.210 55.300 0.009 0.000 1.116 70 M CB -0.637 31.968 32.600 0.008 0.000 1.348 70 M HN 0.078 nan 8.290 nan 0.000 0.407 71 L N -0.768 120.451 121.223 -0.007 0.000 2.083 71 L HA -0.116 4.202 4.340 -0.037 0.000 0.209 71 L C 2.409 179.272 176.870 -0.012 0.000 1.083 71 L CA 1.230 56.059 54.840 -0.018 0.000 0.752 71 L CB -1.429 40.621 42.059 -0.016 0.000 0.899 71 L HN 0.574 nan 8.230 nan 0.000 0.433 72 G N -0.320 108.479 108.800 -0.001 0.000 2.471 72 G HA2 -0.155 3.783 3.960 -0.037 0.000 0.219 72 G HA3 -0.155 3.783 3.960 -0.037 0.000 0.219 72 G C 1.574 176.480 174.900 0.011 0.000 1.125 72 G CA 0.309 45.412 45.100 0.005 0.000 0.775 72 G HN 0.266 nan 8.290 nan 0.000 0.548 73 L N -0.362 120.869 121.223 0.014 0.000 2.375 73 L HA 0.312 4.630 4.340 -0.037 0.000 0.215 73 L C 0.899 177.799 176.870 0.049 0.000 1.108 73 L CA -0.074 54.783 54.840 0.028 0.000 0.830 73 L CB -0.098 41.977 42.059 0.028 0.000 0.959 73 L HN 0.086 nan 8.230 nan 0.000 0.457 74 L N 0.965 122.195 121.223 0.012 0.000 2.357 74 L HA 0.326 4.643 4.340 -0.037 0.000 0.273 74 L C -1.919 174.936 176.870 -0.025 0.000 1.080 74 L CA -1.983 52.839 54.840 -0.030 0.000 0.803 74 L CB 0.847 42.820 42.059 -0.144 0.000 1.174 74 L HN -0.179 nan 8.230 nan 0.000 0.443 75 P HA 0.012 nan 4.420 nan 0.000 0.273 75 P C -0.313 176.964 177.300 -0.039 0.000 1.250 75 P CA -0.333 62.768 63.100 0.001 0.000 0.793 75 P CB 0.570 32.299 31.700 0.048 0.000 1.011 76 D N 0.783 121.172 120.400 -0.020 0.000 2.144 76 D HA -0.232 4.386 4.640 -0.037 0.000 0.199 76 D C 1.509 177.785 176.300 -0.040 0.000 0.984 76 D CA 1.492 55.476 54.000 -0.026 0.000 0.834 76 D CB -0.918 39.875 40.800 -0.012 0.000 0.955 76 D HN 0.472 nan 8.370 nan 0.000 0.465 77 Q N 0.500 120.276 119.800 -0.040 0.000 2.500 77 Q HA -0.055 4.263 4.340 -0.037 0.000 0.213 77 Q C 1.837 177.786 176.000 -0.085 0.000 0.974 77 Q CA 0.608 56.383 55.803 -0.047 0.000 0.918 77 Q CB -0.293 28.428 28.738 -0.028 0.000 0.980 77 Q HN 0.399 nan 8.270 nan 0.000 0.505 78 L N 0.085 121.233 121.223 -0.124 0.000 2.693 78 L HA 0.086 4.404 4.340 -0.037 0.000 0.235 78 L C 2.120 178.907 176.870 -0.138 0.000 1.127 78 L CA -0.121 54.608 54.840 -0.185 0.000 0.914 78 L CB 0.217 42.064 42.059 -0.354 0.000 1.193 78 L HN 0.044 nan 8.230 nan 0.000 0.502 79 Q N 0.502 120.245 119.800 -0.094 0.000 2.030 79 Q HA -0.200 4.118 4.340 -0.037 0.000 0.204 79 Q C 1.765 177.731 176.000 -0.057 0.000 0.986 79 Q CA 1.463 57.225 55.803 -0.069 0.000 0.843 79 Q CB -0.003 28.708 28.738 -0.046 0.000 0.904 79 Q HN 0.444 nan 8.270 nan 0.000 0.420 80 E N 0.473 120.643 120.200 -0.050 0.000 2.107 80 E HA -0.134 4.194 4.350 -0.037 0.000 0.191 80 E C 2.039 178.614 176.600 -0.042 0.000 0.982 80 E CA 0.481 56.858 56.400 -0.038 0.000 0.809 80 E CB -0.141 29.541 29.700 -0.031 0.000 0.756 80 E HN 0.263 nan 8.360 nan 0.000 0.459 81 R N 0.676 121.143 120.500 -0.055 0.000 2.081 81 R HA -0.104 4.214 4.340 -0.037 0.000 0.235 81 R C 2.213 178.481 176.300 -0.054 0.000 1.131 81 R CA 1.407 57.474 56.100 -0.055 0.000 0.960 81 R CB -0.136 30.120 30.300 -0.074 0.000 0.856 81 R HN 0.107 nan 8.270 nan 0.000 0.436 82 A N 0.549 123.327 122.820 -0.070 0.000 1.930 82 A HA -0.181 4.116 4.320 -0.037 0.000 0.217 82 A C 2.018 179.581 177.584 -0.034 0.000 1.175 82 A CA 1.305 53.308 52.037 -0.058 0.000 0.627 82 A CB -0.402 18.551 19.000 -0.079 0.000 0.815 82 A HN 0.484 nan 8.150 nan 0.000 0.443 83 Q N -0.791 118.989 119.800 -0.033 0.000 2.170 83 Q HA -0.129 4.189 4.340 -0.037 0.000 0.203 83 Q C 2.400 178.390 176.000 -0.017 0.000 0.976 83 Q CA 1.531 57.321 55.803 -0.021 0.000 0.858 83 Q CB -0.197 28.528 28.738 -0.021 0.000 0.907 83 Q HN 0.676 nan 8.270 nan 0.000 0.433 84 S N -0.241 115.446 115.700 -0.021 0.000 2.357 84 S HA -0.092 4.356 4.470 -0.037 0.000 0.221 84 S C 1.984 176.575 174.600 -0.014 0.000 1.031 84 S CA 0.830 59.020 58.200 -0.017 0.000 0.982 84 S CB -0.043 63.145 63.200 -0.019 0.000 0.853 84 S HN 0.191 nan 8.310 nan 0.000 0.458 85 V N 2.186 122.091 119.914 -0.014 0.000 2.358 85 V HA -0.116 3.981 4.120 -0.037 0.000 0.246 85 V C 2.457 178.549 176.094 -0.002 0.000 1.047 85 V CA 1.931 64.226 62.300 -0.007 0.000 1.035 85 V CB -0.587 31.236 31.823 0.001 0.000 0.658 85 V HN 0.526 nan 8.190 nan 0.000 0.452 86 M N 0.134 119.733 119.600 -0.002 0.000 2.296 86 M HA -0.054 4.403 4.480 -0.037 0.000 0.265 86 M C 2.205 178.505 176.300 -0.000 0.000 1.064 86 M CA 1.718 57.020 55.300 0.003 0.000 1.109 86 M CB -0.714 31.888 32.600 0.003 0.000 1.396 86 M HN 0.497 nan 8.290 nan 0.000 0.430 87 G N 0.506 109.304 108.800 -0.005 0.000 2.422 87 G HA2 -0.219 3.719 3.960 -0.037 0.000 0.218 87 G HA3 -0.219 3.719 3.960 -0.037 0.000 0.218 87 G C 1.604 176.500 174.900 -0.006 0.000 1.140 87 G CA 0.842 45.939 45.100 -0.005 0.000 0.775 87 G HN 0.417 nan 8.290 nan 0.000 0.545 88 K N -0.612 119.783 120.400 -0.008 0.000 2.098 88 K HA 0.030 4.328 4.320 -0.037 0.000 0.203 88 K C 1.951 178.545 176.600 -0.011 0.000 1.051 88 K CA 1.107 57.387 56.287 -0.011 0.000 0.957 88 K CB -0.110 32.381 32.500 -0.015 0.000 0.738 88 K HN 0.287 nan 8.250 nan 0.000 0.447 89 c N 0.898 119.493 118.600 -0.007 0.000 2.780 89 c HA 0.388 4.935 4.570 -0.037 0.000 0.267 89 c C 0.502 174.593 174.090 0.002 0.000 1.266 89 c CA -0.689 55.635 56.329 -0.007 0.000 1.709 89 c CB -0.528 41.979 42.510 -0.006 0.000 1.975 89 c HN 0.297 nan 8.230 nan 0.000 0.582 90 L N 2.196 123.422 121.223 0.005 0.000 2.330 90 L HA 0.479 4.797 4.340 -0.037 0.000 0.271 90 L C -1.985 174.888 176.870 0.006 0.000 1.013 90 L CA -1.473 53.373 54.840 0.010 0.000 0.816 90 L CB 0.762 42.829 42.059 0.013 0.000 1.287 90 L HN -0.040 nan 8.230 nan 0.000 0.435 91 P HA 0.119 nan 4.420 nan 0.000 0.274 91 P C -0.553 176.756 177.300 0.015 0.000 1.237 91 P CA -0.373 62.735 63.100 0.013 0.000 0.793 91 P CB 0.550 32.257 31.700 0.012 0.000 0.977 92 T N -1.136 113.432 114.554 0.023 0.000 2.918 92 T HA 0.447 4.775 4.350 -0.037 0.000 0.302 92 T C 0.283 174.996 174.700 0.022 0.000 1.045 92 T CA -0.498 61.618 62.100 0.027 0.000 1.114 92 T CB -0.054 68.841 68.868 0.044 0.000 0.965 92 T HN 0.595 nan 8.240 nan 0.000 0.540 93 S N 0.316 116.029 115.700 0.022 0.000 2.556 93 S HA 0.938 5.386 4.470 -0.037 0.000 0.271 93 S C -0.229 174.387 174.600 0.028 0.000 1.135 93 S CA -0.405 57.806 58.200 0.019 0.000 0.858 93 S CB 1.801 65.010 63.200 0.014 0.000 1.114 93 S HN 1.778 nan 8.310 nan 0.000 0.468 94 G N 0.426 109.240 108.800 0.022 0.000 2.324 94 G HA2 0.398 4.336 3.960 -0.037 0.000 0.293 94 G HA3 0.398 4.336 3.960 -0.037 0.000 0.293 94 G C 0.203 175.109 174.900 0.009 0.000 1.297 94 G CA 0.016 45.133 45.100 0.029 0.000 0.853 94 G HN 1.556 nan 8.290 nan 0.000 0.535 95 S N -1.086 114.616 115.700 0.004 0.000 2.496 95 S HA 0.372 4.820 4.470 -0.037 0.000 0.224 95 S C 0.549 175.134 174.600 -0.026 0.000 0.996 95 S CA 1.665 59.859 58.200 -0.010 0.000 0.927 95 S CB -0.301 62.892 63.200 -0.012 0.000 0.774 95 S HN 1.360 nan 8.310 nan 0.000 0.524 96 D N -1.212 119.166 120.400 -0.038 0.000 2.792 96 D HA 0.275 4.893 4.640 -0.037 0.000 0.335 96 D C -0.111 176.122 176.300 -0.112 0.000 1.353 96 D CA -0.820 53.136 54.000 -0.074 0.000 0.839 96 D CB -0.314 40.440 40.800 -0.078 0.000 1.396 96 D HN -0.205 nan 8.370 nan 0.000 0.479 97 N N -0.496 118.074 118.700 -0.216 0.000 2.120 97 N HA -0.098 4.620 4.740 -0.037 0.000 0.188 97 N C 1.489 176.840 175.510 -0.264 0.000 1.024 97 N CA 1.496 54.321 53.050 -0.375 0.000 0.852 97 N CB -0.639 37.302 38.487 -0.910 0.000 1.003 97 N HN 0.532 nan 8.380 nan 0.000 0.424 98 c N 0.344 118.820 118.600 -0.206 0.000 2.446 98 c HA -0.000 4.548 4.570 -0.037 0.000 0.277 98 c C 2.521 176.629 174.090 0.030 0.000 1.275 98 c CA 0.201 56.491 56.329 -0.066 0.000 1.727 98 c CB -1.414 41.051 42.510 -0.074 0.000 2.010 98 c HN 0.508 nan 8.230 nan 0.000 0.486 99 N N 0.834 119.540 118.700 0.011 0.000 2.244 99 N HA -0.094 4.624 4.740 -0.037 0.000 0.183 99 N C 1.672 177.257 175.510 0.124 0.000 1.016 99 N CA 1.173 54.270 53.050 0.079 0.000 0.866 99 N CB -0.180 38.325 38.487 0.030 0.000 0.980 99 N HN 0.463 nan 8.380 nan 0.000 0.430 100 K N -0.171 120.266 120.400 0.061 0.000 2.057 100 K HA -0.066 4.232 4.320 -0.037 0.000 0.207 100 K C 1.472 178.128 176.600 0.094 0.000 1.049 100 K CA 0.895 57.219 56.287 0.063 0.000 0.931 100 K CB -0.005 32.515 32.500 0.034 0.000 0.714 100 K HN 0.225 nan 8.250 nan 0.000 0.440 101 I N 0.163 120.806 120.570 0.123 0.000 2.353 101 I HA -0.219 3.929 4.170 -0.037 0.000 0.248 101 I C 2.219 178.432 176.117 0.159 0.000 1.119 101 I CA 1.133 62.524 61.300 0.152 0.000 1.417 101 I CB -1.061 37.056 38.000 0.195 0.000 1.078 101 I HN 0.149 nan 8.210 nan 0.000 0.421 102 Y N 2.574 122.911 120.300 0.061 0.000 2.097 102 Y HA -0.290 4.237 4.550 -0.039 0.000 0.282 102 Y C 2.275 178.194 175.900 0.031 0.000 1.152 102 Y CA 2.228 60.358 58.100 0.051 0.000 1.136 102 Y CB -0.758 37.719 38.460 0.030 0.000 0.975 102 Y HN 0.259 nan 8.280 nan 0.000 0.498 103 N N -0.223 118.438 118.700 -0.066 0.000 2.166 103 N HA -0.180 4.538 4.740 -0.037 0.000 0.186 103 N C 1.691 177.111 175.510 -0.150 0.000 1.019 103 N CA 1.054 54.004 53.050 -0.166 0.000 0.856 103 N CB -0.282 38.202 38.487 -0.004 0.000 0.993 103 N HN 0.339 nan 8.380 nan 0.000 0.426 104 L N 1.181 122.372 121.223 -0.053 0.000 2.027 104 L HA -0.019 4.299 4.340 -0.037 0.000 0.206 104 L C 2.141 178.992 176.870 -0.031 0.000 1.074 104 L CA 1.428 56.260 54.840 -0.014 0.000 0.745 104 L CB -0.734 41.356 42.059 0.051 0.000 0.898 104 L HN 0.090 nan 8.230 nan 0.000 0.433 105 A N -0.648 122.162 122.820 -0.017 0.000 1.933 105 A HA -0.176 4.122 4.320 -0.037 0.000 0.218 105 A C 2.237 179.604 177.584 -0.362 0.000 1.175 105 A CA 1.630 53.662 52.037 -0.008 0.000 0.628 105 A CB -0.500 18.608 19.000 0.180 0.000 0.814 105 A HN 0.396 nan 8.150 nan 0.000 0.444 106 K N -0.521 119.644 120.400 -0.391 0.000 2.057 106 K HA -0.133 4.165 4.320 -0.037 0.000 0.207 106 K C 2.154 178.561 176.600 -0.323 0.000 1.049 106 K CA 1.305 57.335 56.287 -0.427 0.000 0.931 106 K CB -1.351 30.852 32.500 -0.494 0.000 0.714 106 K HN 0.579 nan 8.250 nan 0.000 0.440 107 c N 0.898 119.358 118.600 -0.234 0.000 2.453 107 c HA -0.061 4.487 4.570 -0.037 0.000 0.277 107 c C 2.732 176.738 174.090 -0.141 0.000 1.262 107 c CA 0.577 56.814 56.329 -0.152 0.000 1.718 107 c CB -0.707 41.747 42.510 -0.093 0.000 2.031 107 c HN 0.218 nan 8.230 nan 0.000 0.480 108 V N 0.974 120.810 119.914 -0.131 0.000 2.358 108 V HA -0.207 3.891 4.120 -0.037 0.000 0.246 108 V C 2.732 178.729 176.094 -0.162 0.000 1.047 108 V CA 2.156 64.427 62.300 -0.050 0.000 1.035 108 V CB -0.940 30.971 31.823 0.146 0.000 0.658 108 V HN 0.604 nan 8.190 nan 0.000 0.452 109 Q N 0.055 119.524 119.800 -0.552 0.000 2.124 109 Q HA -0.235 4.083 4.340 -0.037 0.000 0.202 109 Q C 2.306 178.097 176.000 -0.348 0.000 0.977 109 Q CA 1.720 57.061 55.803 -0.771 0.000 0.850 109 Q CB -0.206 27.674 28.738 -1.429 0.000 0.901 109 Q HN 0.681 nan 8.270 nan 0.000 0.429 110 E N -0.304 119.733 120.200 -0.272 0.000 2.152 110 E HA -0.052 4.276 4.350 -0.037 0.000 0.192 110 E C 1.707 178.250 176.600 -0.095 0.000 0.983 110 E CA 0.881 57.184 56.400 -0.162 0.000 0.818 110 E CB 0.170 29.784 29.700 -0.143 0.000 0.758 110 E HN 0.219 nan 8.360 nan 0.000 0.467 111 S N -0.456 115.194 115.700 -0.083 0.000 2.470 111 S HA 0.157 4.605 4.470 -0.037 0.000 0.225 111 S C 0.880 175.472 174.600 -0.013 0.000 1.006 111 S CA 0.642 58.817 58.200 -0.041 0.000 0.934 111 S CB 0.443 63.623 63.200 -0.033 0.000 0.778 111 S HN 0.360 nan 8.310 nan 0.000 0.517 112 A N 1.303 124.127 122.820 0.006 0.000 3.415 112 A HA 0.449 4.747 4.320 -0.037 0.000 0.244 112 A C -2.124 175.528 177.584 0.113 0.000 0.988 112 A CA -0.768 51.302 52.037 0.055 0.000 0.991 112 A CB 0.406 19.449 19.000 0.071 0.000 1.240 112 A HN 0.107 nan 8.150 nan 0.000 0.541 113 P HA -0.169 nan 4.420 nan 0.000 0.220 113 P C 0.719 178.133 177.300 0.189 0.000 1.148 113 P CA 1.525 64.687 63.100 0.102 0.000 0.803 113 P CB 0.086 31.807 31.700 0.034 0.000 0.782 114 D N 0.195 120.686 120.400 0.152 0.000 2.347 114 D HA -0.063 4.555 4.640 -0.037 0.000 0.215 114 D C 1.459 177.893 176.300 0.223 0.000 0.976 114 D CA 0.938 55.032 54.000 0.157 0.000 0.884 114 D CB -0.432 40.429 40.800 0.102 0.000 0.915 114 D HN 0.230 nan 8.370 nan 0.000 0.526 115 V N -4.706 115.372 119.914 0.274 0.000 3.477 115 V HA 0.218 4.316 4.120 -0.037 0.000 0.297 115 V C 0.816 177.252 176.094 0.571 0.000 1.433 115 V CA -1.151 61.379 62.300 0.383 0.000 1.052 115 V CB -0.740 31.140 31.823 0.096 0.000 0.895 115 V HN 0.186 nan 8.190 nan 0.000 0.438 116 W N 2.867 124.338 121.300 0.284 0.000 2.257 116 W HA 0.408 5.044 4.660 -0.041 0.000 0.337 116 W C -0.733 176.043 176.519 0.428 0.000 1.321 116 W CA 0.497 58.024 57.345 0.303 0.000 1.267 116 W CB 0.503 30.066 29.460 0.172 0.000 1.187 116 W HN 0.444 nan 8.180 nan 0.000 0.565 117 F N 5.041 124.639 119.950 -0.587 0.000 2.703 117 F HA 0.609 5.116 4.527 -0.033 0.000 0.308 117 F C -2.137 173.194 175.800 -0.783 0.000 1.126 117 F CA -1.070 56.578 58.000 -0.588 0.000 0.959 117 F CB 0.935 39.789 39.000 -0.245 0.000 1.297 117 F HN -0.039 nan 8.300 nan 0.000 0.441 118 V N 4.874 124.253 119.914 -0.890 0.000 2.760 118 V HA 0.532 4.630 4.120 -0.037 0.000 0.309 118 V C -0.539 175.264 176.094 -0.485 0.000 1.077 118 V CA -0.674 61.159 62.300 -0.778 0.000 0.910 118 V CB 1.701 33.318 31.823 -0.343 0.000 1.008 118 V HN 0.975 nan 8.190 nan 0.000 0.424 119 I N 0.000 120.299 120.570 -0.452 0.000 2.984 119 I HA 0.000 4.148 4.170 -0.037 0.000 0.288 119 I CA 0.000 61.218 61.300 -0.137 0.000 1.566 119 I CB 0.000 37.872 38.000 -0.214 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494