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 2awb_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.200 176.117 0.138 0.000 1.063 2 I CA 0.000 61.380 61.300 0.133 0.000 1.566 2 I CB 0.000 38.045 38.000 0.075 0.000 1.214 3 Q N 1.757 121.664 119.800 0.178 0.000 3.229 3 Q HA -0.137 4.203 4.340 0.000 0.000 0.025 3 Q C -0.445 175.599 176.000 0.074 0.000 1.712 3 Q CA 1.270 57.153 55.803 0.134 0.000 0.235 3 Q CB 0.399 29.243 28.738 0.176 0.000 0.860 3 Q HN 0.762 nan 8.270 nan 0.000 0.322 4 E N 1.812 122.044 120.200 0.052 0.000 2.410 4 E HA -0.013 4.337 4.350 0.000 0.000 0.255 4 E C 0.416 177.037 176.600 0.035 0.000 1.194 4 E CA -0.010 56.411 56.400 0.034 0.000 0.955 4 E CB 0.365 30.079 29.700 0.023 0.000 0.988 4 E HN 0.533 nan 8.360 nan 0.000 0.461 5 Q N -1.060 118.755 119.800 0.025 0.000 1.446 5 Q HA -0.247 4.093 4.340 0.000 0.000 0.323 5 Q C -0.207 175.807 176.000 0.023 0.000 0.917 5 Q CA 1.544 57.360 55.803 0.021 0.000 0.829 5 Q CB -2.260 26.492 28.738 0.023 0.000 3.620 5 Q HN 0.933 nan 8.270 nan 0.000 0.570 6 T N -0.452 114.116 114.554 0.024 0.000 0.541 6 T HA -0.101 4.249 4.350 0.000 0.000 0.774 6 T C -0.196 174.513 174.700 0.015 0.000 0.992 6 T CA 0.978 63.092 62.100 0.023 0.000 4.077 6 T CB -0.430 68.457 68.868 0.031 0.000 2.303 6 T HN 0.523 nan 8.240 nan 0.000 0.398 7 M N 1.684 121.290 119.600 0.011 0.000 2.213 7 M HA 0.528 5.008 4.480 0.000 0.000 0.286 7 M C -0.961 175.340 176.300 0.002 0.000 1.008 7 M CA -0.584 54.719 55.300 0.006 0.000 0.937 7 M CB 1.557 34.159 32.600 0.005 0.000 1.600 7 M HN 0.592 nan 8.290 nan 0.000 0.450 8 L N 1.899 123.121 121.223 -0.002 0.000 2.391 8 L HA 0.649 4.989 4.340 0.000 0.000 0.266 8 L C 0.801 177.664 176.870 -0.011 0.000 1.035 8 L CA -0.467 54.367 54.840 -0.010 0.000 0.877 8 L CB 0.513 42.563 42.059 -0.015 0.000 1.504 8 L HN 0.570 nan 8.230 nan 0.000 0.503 9 N N -0.945 117.745 118.700 -0.017 0.000 2.929 9 N HA 0.733 5.473 4.740 0.000 0.000 0.301 9 N C -1.385 174.122 175.510 -0.005 0.000 1.344 9 N CA 0.038 53.082 53.050 -0.010 0.000 0.726 9 N CB 1.012 39.491 38.487 -0.012 0.000 1.192 9 N HN 0.347 nan 8.380 nan 0.000 0.444 10 V N -2.569 117.351 119.914 0.010 0.000 2.781 10 V HA 0.605 4.725 4.120 0.000 0.000 0.289 10 V C -0.797 175.342 176.094 0.075 0.000 1.275 10 V CA -1.130 61.185 62.300 0.026 0.000 0.936 10 V CB 0.765 32.614 31.823 0.044 0.000 1.074 10 V HN 0.623 nan 8.190 nan 0.000 0.444 11 A N 3.091 125.934 122.820 0.038 0.000 2.708 11 A HA 0.708 5.028 4.320 0.000 0.000 0.293 11 A C 0.434 178.023 177.584 0.009 0.000 1.303 11 A CA 0.639 52.726 52.037 0.083 0.000 0.949 11 A CB -0.523 18.472 19.000 -0.009 0.000 1.121 11 A HN 1.143 nan 8.150 nan 0.000 0.542 12 D N -1.306 119.089 120.400 -0.008 0.000 4.224 12 D HA 0.290 4.930 4.640 0.000 0.000 0.305 12 D C -0.406 175.828 176.300 -0.110 0.000 1.612 12 D CA 0.323 54.193 54.000 -0.216 0.000 0.977 12 D CB -0.170 40.539 40.800 -0.152 0.000 1.419 12 D HN 0.286 nan 8.370 nan 0.000 0.661 13 N N -1.297 117.355 118.700 -0.079 0.000 3.575 13 N HA 0.396 5.136 4.740 0.000 0.000 0.343 13 N C -1.428 174.087 175.510 0.008 0.000 1.574 13 N CA 0.059 53.123 53.050 0.022 0.000 0.832 13 N CB 0.638 39.152 38.487 0.045 0.000 2.151 13 N HN 0.675 nan 8.380 nan 0.000 0.552 14 S N -1.179 114.537 115.700 0.026 0.000 3.530 14 S HA 0.269 4.739 4.470 0.000 0.000 0.618 14 S C 0.310 174.920 174.600 0.016 0.000 0.591 14 S CA 1.401 59.610 58.200 0.015 0.000 1.420 14 S CB -2.045 61.154 63.200 -0.002 0.000 0.954 14 S HN 2.344 nan 8.310 nan 0.000 0.956 15 G N 3.034 111.846 108.800 0.021 0.000 2.694 15 G HA2 0.285 4.245 3.960 0.000 0.000 0.247 15 G HA3 0.285 4.245 3.960 0.000 0.000 0.247 15 G C 0.443 175.357 174.900 0.023 0.000 0.989 15 G CA 0.557 45.667 45.100 0.017 0.000 1.252 15 G HN 1.974 nan 8.290 nan 0.000 0.483 16 A N 3.218 126.056 122.820 0.030 0.000 3.591 16 A HA 0.911 5.231 4.320 0.000 0.000 0.163 16 A C 1.593 179.189 177.584 0.020 0.000 1.876 16 A CA 1.087 53.146 52.037 0.036 0.000 1.380 16 A CB -0.080 18.953 19.000 0.056 0.000 1.777 16 A HN 1.681 nan 8.150 nan 0.000 0.720 17 R N -1.703 118.808 120.500 0.018 0.000 3.211 17 R HA -0.170 4.170 4.340 0.000 0.000 0.678 17 R C -0.348 175.954 176.300 0.004 0.000 0.241 17 R CA 0.892 56.995 56.100 0.006 0.000 2.078 17 R CB -0.780 29.520 30.300 -0.001 0.000 0.744 17 R HN 0.685 nan 8.270 nan 0.000 0.662 18 R N 0.904 121.404 120.500 -0.000 0.000 2.505 18 R HA 0.006 4.346 4.340 0.000 0.000 0.274 18 R C 0.017 176.317 176.300 -0.000 0.000 0.955 18 R CA 0.899 56.998 56.100 -0.001 0.000 1.109 18 R CB -0.426 29.873 30.300 -0.001 0.000 0.890 18 R HN 0.494 nan 8.270 nan 0.000 0.415 19 V N 0.282 120.195 119.914 -0.001 0.000 2.624 19 V HA 0.313 4.433 4.120 0.000 0.000 0.294 19 V C -0.048 176.045 176.094 -0.001 0.000 1.077 19 V CA -0.979 61.320 62.300 -0.001 0.000 0.905 19 V CB 1.693 33.513 31.823 -0.004 0.000 1.025 19 V HN 0.730 nan 8.190 nan 0.000 0.440 20 M N 4.567 124.169 119.600 0.002 0.000 2.233 20 M HA 0.507 4.987 4.480 0.000 0.000 0.350 20 M C 0.292 176.596 176.300 0.005 0.000 1.176 20 M CA 0.055 55.358 55.300 0.005 0.000 1.150 20 M CB 0.879 33.483 32.600 0.006 0.000 1.530 20 M HN 1.073 nan 8.290 nan 0.000 0.459 21 C N 6.200 125.506 119.300 0.009 0.000 2.539 21 C HA 0.478 4.938 4.460 0.000 0.000 0.392 21 C C 1.159 176.157 174.990 0.013 0.000 1.269 21 C CA -0.355 58.670 59.018 0.012 0.000 2.250 21 C CB -0.648 27.103 27.740 0.020 0.000 2.584 21 C HN 1.007 nan 8.230 nan 0.000 0.589 22 I N -0.000 120.576 120.570 0.010 0.000 4.779 22 I HA 0.528 4.698 4.170 0.000 0.000 0.339 22 I C -0.382 175.739 176.117 0.006 0.000 1.293 22 I CA -0.117 61.188 61.300 0.008 0.000 1.324 22 I CB -0.150 37.853 38.000 0.005 0.000 1.424 22 I HN 0.460 nan 8.210 nan 0.000 0.489 23 K N 1.508 121.912 120.400 0.007 0.000 2.575 23 K HA 0.503 4.823 4.320 0.000 0.000 0.255 23 K C -1.550 175.054 176.600 0.007 0.000 0.953 23 K CA -0.309 55.979 56.287 0.002 0.000 0.840 23 K CB 2.396 34.894 32.500 -0.003 0.000 1.303 23 K HN -0.010 nan 8.250 nan 0.000 0.438 24 V N 5.917 125.834 119.914 0.004 0.000 2.368 24 V HA 0.372 4.492 4.120 0.000 0.000 0.266 24 V C 0.072 176.168 176.094 0.003 0.000 1.045 24 V CA -0.710 61.596 62.300 0.011 0.000 0.899 24 V CB 0.334 32.162 31.823 0.010 0.000 1.006 24 V HN 0.573 nan 8.190 nan 0.000 0.470 25 L N 4.319 125.549 121.223 0.012 0.000 2.371 25 L HA 0.774 5.114 4.340 0.000 0.000 0.272 25 L C 0.945 177.822 176.870 0.012 0.000 1.124 25 L CA 0.116 54.961 54.840 0.009 0.000 0.816 25 L CB 0.958 43.027 42.059 0.017 0.000 1.129 25 L HN 0.869 nan 8.230 nan 0.000 0.448 26 G N 1.273 110.074 108.800 0.003 0.000 2.511 26 G HA2 0.411 4.371 3.960 0.000 0.000 0.230 26 G HA3 0.411 4.371 3.960 0.000 0.000 0.230 26 G C 0.050 174.948 174.900 -0.004 0.000 1.264 26 G CA -0.305 44.798 45.100 0.005 0.000 0.866 26 G HN 1.186 nan 8.290 nan 0.000 0.523 27 G N -0.261 108.532 108.800 -0.012 0.000 2.781 27 G HA2 0.284 4.244 3.960 0.000 0.000 0.683 27 G HA3 0.284 4.244 3.960 0.000 0.000 0.683 27 G C 0.508 175.386 174.900 -0.036 0.000 1.390 27 G CA 0.075 45.164 45.100 -0.018 0.000 0.850 27 G HN 1.665 nan 8.290 nan 0.000 0.557 28 S N 0.667 116.337 115.700 -0.049 0.000 2.572 28 S HA 0.209 4.679 4.470 0.000 0.000 0.262 28 S C 1.063 175.626 174.600 -0.062 0.000 1.375 28 S CA 0.627 58.759 58.200 -0.113 0.000 0.996 28 S CB 0.008 63.147 63.200 -0.103 0.000 0.892 28 S HN 1.093 nan 8.310 nan 0.000 0.562 29 H N -0.168 118.877 119.070 -0.041 0.000 2.449 29 H HA -0.145 4.411 4.556 0.000 0.000 0.324 29 H C 0.398 175.669 175.328 -0.094 0.000 1.010 29 H CA 0.623 56.634 56.048 -0.062 0.000 1.124 29 H CB -1.039 28.689 29.762 -0.056 0.000 1.471 29 H HN 0.282 nan 8.280 nan 0.000 0.394 30 R N 1.072 121.563 120.500 -0.016 0.000 2.570 30 R HA 0.028 4.368 4.340 0.000 0.000 0.277 30 R C 1.511 177.725 176.300 -0.143 0.000 1.039 30 R CA -0.030 56.032 56.100 -0.064 0.000 1.065 30 R CB 0.632 30.906 30.300 -0.044 0.000 0.964 30 R HN 0.349 nan 8.270 nan 0.000 0.428 31 R N 2.410 122.710 120.500 -0.333 0.000 2.062 31 R HA 0.080 4.420 4.340 0.000 0.000 0.218 31 R C 0.189 176.102 176.300 -0.646 0.000 1.161 31 R CA 1.337 57.028 56.100 -0.682 0.000 0.994 31 R CB -0.045 29.471 30.300 -1.307 0.000 0.888 31 R HN 0.490 nan 8.270 nan 0.000 0.442 32 Y N -1.264 119.055 120.300 0.032 0.000 2.665 32 Y HA 0.738 5.288 4.550 0.000 0.000 0.336 32 Y C -0.401 175.516 175.900 0.028 0.000 1.085 32 Y CA -1.760 56.357 58.100 0.028 0.000 1.096 32 Y CB 1.025 39.501 38.460 0.026 0.000 1.301 32 Y HN 0.000 nan 8.280 nan 0.000 0.493 33 A N 0.101 123.045 122.820 0.205 0.000 2.374 33 A HA 0.875 5.195 4.320 0.000 0.000 0.317 33 A C -0.136 177.518 177.584 0.116 0.000 1.094 33 A CA -0.157 51.954 52.037 0.124 0.000 0.765 33 A CB 0.930 19.980 19.000 0.083 0.000 1.268 33 A HN 1.060 nan 8.150 nan 0.000 0.438 34 G N -0.670 108.188 108.800 0.097 0.000 2.820 34 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 34 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 34 G C -0.106 174.834 174.900 0.068 0.000 1.323 34 G CA -0.057 45.092 45.100 0.082 0.000 1.055 34 G HN 1.713 nan 8.290 nan 0.000 0.520 35 V N -1.187 118.765 119.914 0.064 0.000 2.485 35 V HA 0.545 4.665 4.120 0.000 0.000 0.287 35 V C 1.302 177.447 176.094 0.085 0.000 1.022 35 V CA 0.642 62.972 62.300 0.050 0.000 1.067 35 V CB 0.082 31.942 31.823 0.062 0.000 0.967 35 V HN 2.222 nan 8.190 nan 0.000 0.479 36 G N 2.703 111.560 108.800 0.094 0.000 2.278 36 G HA2 -0.187 3.773 3.960 0.000 0.000 0.210 36 G HA3 -0.187 3.773 3.960 0.000 0.000 0.210 36 G C -0.032 175.041 174.900 0.287 0.000 1.000 36 G CA 0.063 45.310 45.100 0.245 0.000 0.635 36 G HN 0.754 nan 8.290 nan 0.000 0.495 37 D N 1.741 122.233 120.400 0.154 0.000 2.350 37 D HA 0.403 5.043 4.640 0.000 0.000 0.249 37 D C 0.969 177.339 176.300 0.116 0.000 1.119 37 D CA 0.000 54.081 54.000 0.134 0.000 0.886 37 D CB 0.960 41.814 40.800 0.089 0.000 1.195 37 D HN 0.152 nan 8.370 nan 0.000 0.437 38 I N 2.923 123.574 120.570 0.134 0.000 2.662 38 I HA 0.305 4.475 4.170 0.000 0.000 0.291 38 I C 0.571 176.719 176.117 0.052 0.000 1.046 38 I CA -0.182 61.177 61.300 0.099 0.000 1.361 38 I CB 0.813 38.884 38.000 0.118 0.000 1.429 38 I HN 0.178 nan 8.210 nan 0.000 0.558 39 I N 3.145 123.732 120.570 0.028 0.000 2.918 39 I HA 0.226 4.396 4.170 0.000 0.000 0.301 39 I C -0.306 175.818 176.117 0.011 0.000 1.312 39 I CA -1.058 60.254 61.300 0.019 0.000 1.007 39 I CB 2.075 40.084 38.000 0.016 0.000 1.281 39 I HN 0.382 nan 8.210 nan 0.000 0.440 40 K N 3.091 123.497 120.400 0.010 0.000 2.285 40 K HA 0.560 4.880 4.320 0.000 0.000 0.286 40 K C -0.781 175.821 176.600 0.004 0.000 1.072 40 K CA -0.048 56.243 56.287 0.006 0.000 0.913 40 K CB 0.329 32.832 32.500 0.004 0.000 1.067 40 K HN 0.390 nan 8.250 nan 0.000 0.479 41 I N 1.692 122.262 120.570 0.000 0.000 3.100 41 I HA 0.453 4.623 4.170 0.000 0.000 0.312 41 I C -0.541 175.575 176.117 -0.001 0.000 1.063 41 I CA -0.247 61.052 61.300 -0.001 0.000 1.031 41 I CB 2.381 40.377 38.000 -0.006 0.000 1.243 41 I HN 0.595 nan 8.210 nan 0.000 0.483 42 T N 4.349 118.903 114.554 -0.000 0.000 3.066 42 T HA 0.456 4.806 4.350 0.000 0.000 0.318 42 T C -0.433 174.267 174.700 -0.000 0.000 0.979 42 T CA -0.374 61.727 62.100 0.000 0.000 1.025 42 T CB 0.384 69.252 68.868 0.001 0.000 1.002 42 T HN 0.148 nan 8.240 nan 0.000 0.453 43 I N 2.974 123.544 120.570 -0.000 0.000 2.828 43 I HA 0.041 4.211 4.170 0.000 0.000 0.292 43 I C 1.237 177.355 176.117 0.001 0.000 1.206 43 I CA 0.711 62.011 61.300 0.000 0.000 1.420 43 I CB 0.279 38.279 38.000 0.001 0.000 1.368 43 I HN 0.577 nan 8.210 nan 0.000 0.556 44 K N 4.418 124.819 120.400 0.001 0.000 2.506 44 K HA 0.233 4.553 4.320 0.000 0.000 0.204 44 K C 0.593 177.194 176.600 0.001 0.000 1.045 44 K CA 0.148 56.436 56.287 0.001 0.000 1.074 44 K CB 0.499 33.000 32.500 0.001 0.000 0.842 44 K HN 0.603 nan 8.250 nan 0.000 0.514 45 E N -0.717 119.485 120.200 0.002 0.000 3.902 45 E HA 0.219 4.569 4.350 0.000 0.000 0.247 45 E C -0.345 176.257 176.600 0.003 0.000 1.284 45 E CA 0.630 57.031 56.400 0.002 0.000 1.773 45 E CB 0.314 30.015 29.700 0.001 0.000 1.684 45 E HN 0.094 nan 8.360 nan 0.000 0.762 46 A N 1.233 124.056 122.820 0.005 0.000 3.277 46 A HA -0.211 4.109 4.320 0.000 0.000 0.654 46 A C -0.089 177.499 177.584 0.008 0.000 0.495 46 A CA 1.043 53.085 52.037 0.008 0.000 0.233 46 A CB -1.590 17.414 19.000 0.006 0.000 3.774 46 A HN 0.260 nan 8.150 nan 0.000 0.535 47 I N 0.189 120.765 120.570 0.011 0.000 2.562 47 I HA 0.484 4.654 4.170 0.000 0.000 0.301 47 I C -0.884 175.238 176.117 0.009 0.000 1.003 47 I CA -2.049 59.257 61.300 0.011 0.000 1.127 47 I CB 1.526 39.536 38.000 0.018 0.000 1.304 47 I HN 0.560 nan 8.210 nan 0.000 0.446 48 P HA -0.166 nan 4.420 nan 0.000 0.218 48 P C 0.416 177.720 177.300 0.007 0.000 1.150 48 P CA 1.569 64.672 63.100 0.005 0.000 0.841 48 P CB 0.229 31.932 31.700 0.004 0.000 0.784 49 R N -1.370 119.135 120.500 0.009 0.000 2.893 49 R HA 0.561 4.901 4.340 0.000 0.000 0.223 49 R C 0.122 176.429 176.300 0.011 0.000 1.433 49 R CA -0.043 56.062 56.100 0.010 0.000 1.063 49 R CB 0.270 30.576 30.300 0.011 0.000 1.758 49 R HN 0.112 nan 8.270 nan 0.000 0.524 50 G N 1.463 110.269 108.800 0.010 0.000 2.981 50 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 50 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 50 G C -0.652 174.252 174.900 0.005 0.000 1.068 50 G CA -0.687 44.418 45.100 0.009 0.000 0.806 50 G HN 0.261 nan 8.290 nan 0.000 0.568 51 K N 0.865 121.267 120.400 0.002 0.000 2.054 51 K HA 0.415 4.735 4.320 0.000 0.000 0.242 51 K C 0.072 176.671 176.600 -0.000 0.000 1.157 51 K CA 0.178 56.465 56.287 0.000 0.000 1.079 51 K CB 0.107 32.606 32.500 -0.002 0.000 1.331 51 K HN 0.936 nan 8.250 nan 0.000 0.317 52 V N 3.223 123.138 119.914 0.002 0.000 2.863 52 V HA 0.130 4.250 4.120 0.000 0.000 0.259 52 V C -1.302 174.794 176.094 0.003 0.000 1.683 52 V CA -1.040 61.261 62.300 0.001 0.000 0.892 52 V CB 2.046 33.870 31.823 0.001 0.000 1.222 52 V HN 0.683 nan 8.190 nan 0.000 0.469 53 K N 3.660 124.061 120.400 0.002 0.000 2.527 53 K HA 0.603 4.923 4.320 0.000 0.000 0.260 53 K C -0.691 175.910 176.600 0.002 0.000 0.937 53 K CA -1.109 55.180 56.287 0.002 0.000 0.826 53 K CB 2.562 35.063 32.500 0.002 0.000 1.359 53 K HN 0.398 nan 8.250 nan 0.000 0.434 54 K N 0.690 121.091 120.400 0.002 0.000 2.441 54 K HA -0.238 4.082 4.320 0.000 0.000 0.256 54 K C 0.894 177.494 176.600 0.001 0.000 1.051 54 K CA 2.292 58.580 56.287 0.002 0.000 1.154 54 K CB -0.450 32.051 32.500 0.001 0.000 0.768 54 K HN 1.001 nan 8.250 nan 0.000 0.482 55 G N 2.895 111.696 108.800 0.001 0.000 2.258 55 G HA2 -0.236 3.724 3.960 0.000 0.000 0.233 55 G HA3 -0.236 3.724 3.960 0.000 0.000 0.233 55 G C -0.047 174.853 174.900 0.001 0.000 1.006 55 G CA 0.065 45.166 45.100 0.001 0.000 0.620 55 G HN 0.701 nan 8.290 nan 0.000 0.511 56 D N 0.804 121.204 120.400 0.000 0.000 2.455 56 D HA 0.378 5.018 4.640 0.000 0.000 0.241 56 D C 0.255 176.554 176.300 -0.000 0.000 1.138 56 D CA 0.562 54.562 54.000 -0.000 0.000 0.877 56 D CB 1.513 42.313 40.800 -0.000 0.000 1.187 56 D HN 0.154 nan 8.370 nan 0.000 0.451 57 V N 5.417 125.331 119.914 -0.000 0.000 2.357 57 V HA 0.395 4.515 4.120 0.000 0.000 0.284 57 V C 0.527 176.621 176.094 -0.000 0.000 1.018 57 V CA -0.449 61.851 62.300 -0.000 0.000 0.841 57 V CB 1.020 32.843 31.823 -0.000 0.000 0.991 57 V HN 0.334 nan 8.190 nan 0.000 0.437 58 L N 3.439 124.662 121.223 -0.001 0.000 2.161 58 L HA 0.780 5.120 4.340 0.000 0.000 0.248 58 L C -0.518 176.352 176.870 0.000 0.000 1.088 58 L CA -1.379 53.461 54.840 -0.001 0.000 0.987 58 L CB 1.451 43.508 42.059 -0.003 0.000 1.563 58 L HN 0.348 nan 8.230 nan 0.000 0.472 59 K N -0.097 120.303 120.400 0.001 0.000 2.295 59 K HA 0.944 5.264 4.320 0.000 0.000 0.239 59 K C -1.179 175.417 176.600 -0.007 0.000 0.991 59 K CA -0.885 55.404 56.287 0.004 0.000 0.845 59 K CB 2.258 34.768 32.500 0.017 0.000 1.197 59 K HN 0.734 nan 8.250 nan 0.000 0.441 60 A N 0.437 123.250 122.820 -0.012 0.000 2.594 60 A HA 0.463 4.783 4.320 0.000 0.000 0.296 60 A C -0.771 176.776 177.584 -0.062 0.000 1.061 60 A CA -0.872 51.139 52.037 -0.044 0.000 0.689 60 A CB 0.901 19.874 19.000 -0.044 0.000 1.280 60 A HN 0.595 nan 8.150 nan 0.000 0.406 61 V N -0.360 119.468 119.914 -0.143 0.000 3.295 61 V HA 0.823 4.943 4.120 0.000 0.000 0.308 61 V C -0.065 175.939 176.094 -0.149 0.000 1.068 61 V CA -0.452 61.730 62.300 -0.198 0.000 1.062 61 V CB 1.461 32.955 31.823 -0.549 0.000 1.162 61 V HN 1.042 nan 8.190 nan 0.000 0.456 62 V N 2.724 122.567 119.914 -0.119 0.000 2.266 62 V HA 0.268 4.388 4.120 0.000 0.000 0.271 62 V C 0.934 176.958 176.094 -0.117 0.000 1.032 62 V CA -0.200 62.047 62.300 -0.088 0.000 0.806 62 V CB 0.379 32.185 31.823 -0.029 0.000 1.052 62 V HN 0.793 nan 8.190 nan 0.000 0.449 63 V N 3.936 123.752 119.914 -0.163 0.000 2.358 63 V HA -0.010 4.110 4.120 0.000 0.000 0.246 63 V C 1.082 177.028 176.094 -0.247 0.000 1.047 63 V CA 1.675 63.861 62.300 -0.189 0.000 1.035 63 V CB -0.370 31.333 31.823 -0.199 0.000 0.658 63 V HN 0.819 nan 8.190 nan 0.000 0.452 64 R N -1.016 119.306 120.500 -0.297 0.000 2.774 64 R HA 0.683 5.023 4.340 0.000 0.000 0.272 64 R C -0.934 175.251 176.300 -0.192 0.000 1.000 64 R CA -0.114 55.697 56.100 -0.482 0.000 0.906 64 R CB 2.300 32.028 30.300 -0.954 0.000 1.227 64 R HN 0.293 nan 8.270 nan 0.000 0.468 65 T N -2.128 112.414 114.554 -0.021 0.000 2.775 65 T HA 0.264 4.614 4.350 0.000 0.000 0.320 65 T C 0.172 174.966 174.700 0.158 0.000 1.597 65 T CA -1.142 60.996 62.100 0.063 0.000 1.022 65 T CB 1.736 70.629 68.868 0.041 0.000 1.485 65 T HN 0.445 nan 8.240 nan 0.000 0.494 66 K N 0.202 120.657 120.400 0.092 0.000 2.148 66 K HA 0.048 4.368 4.320 0.000 0.000 0.204 66 K C 2.013 178.642 176.600 0.048 0.000 1.050 66 K CA 1.020 57.352 56.287 0.075 0.000 0.942 66 K CB -0.073 32.450 32.500 0.037 0.000 0.724 66 K HN 0.473 nan 8.250 nan 0.000 0.446 67 K N -0.218 120.199 120.400 0.029 0.000 2.097 67 K HA -0.051 4.269 4.320 0.000 0.000 0.206 67 K C 0.511 177.124 176.600 0.021 0.000 1.049 67 K CA 0.795 57.083 56.287 0.003 0.000 0.933 67 K CB -0.062 32.423 32.500 -0.024 0.000 0.717 67 K HN 0.340 nan 8.250 nan 0.000 0.442 68 G N 0.495 109.333 108.800 0.064 0.000 2.777 68 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 68 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 68 G C -0.557 174.376 174.900 0.055 0.000 1.177 68 G CA -0.766 44.370 45.100 0.059 0.000 0.775 68 G HN 0.014 nan 8.290 nan 0.000 0.613 69 V N 2.565 122.520 119.914 0.068 0.000 2.743 69 V HA 0.979 5.099 4.120 0.000 0.000 0.301 69 V C 0.657 176.766 176.094 0.024 0.000 1.057 69 V CA 0.577 62.915 62.300 0.064 0.000 1.006 69 V CB 1.652 33.537 31.823 0.104 0.000 1.024 69 V HN 1.598 nan 8.190 nan 0.000 0.473 70 R N 2.934 123.449 120.500 0.025 0.000 2.858 70 R HA 0.659 4.999 4.340 0.000 0.000 0.252 70 R C -0.950 175.360 176.300 0.017 0.000 1.063 70 R CA -0.775 55.331 56.100 0.011 0.000 0.955 70 R CB 1.253 31.554 30.300 0.001 0.000 1.259 70 R HN 0.481 nan 8.270 nan 0.000 0.477 71 R N 1.092 121.600 120.500 0.013 0.000 2.920 71 R HA 0.437 4.777 4.340 0.000 0.000 0.091 71 R C -1.859 174.448 176.300 0.010 0.000 0.526 71 R CA 0.062 56.170 56.100 0.015 0.000 0.328 71 R CB -0.859 29.454 30.300 0.021 0.000 0.289 71 R HN 0.600 nan 8.270 nan 0.000 0.317 72 P HA -0.294 nan 4.420 nan 0.000 0.252 72 P C 0.611 177.914 177.300 0.005 0.000 0.811 72 P CA 2.304 65.409 63.100 0.008 0.000 1.111 72 P CB -0.692 31.012 31.700 0.008 0.000 0.781 73 D N -0.314 120.088 120.400 0.003 0.000 2.149 73 D HA -0.089 4.551 4.640 0.000 0.000 0.198 73 D C 1.511 177.811 176.300 -0.000 0.000 0.990 73 D CA 1.943 55.943 54.000 0.001 0.000 0.839 73 D CB -0.971 39.828 40.800 -0.001 0.000 0.948 73 D HN 0.726 nan 8.370 nan 0.000 0.460 74 G N -0.412 108.387 108.800 -0.000 0.000 2.147 74 G HA2 -0.177 3.783 3.960 0.000 0.000 0.128 74 G HA3 -0.177 3.783 3.960 0.000 0.000 0.128 74 G C -0.114 174.781 174.900 -0.007 0.000 1.026 74 G CA 0.062 45.160 45.100 -0.002 0.000 0.693 74 G HN 0.377 nan 8.290 nan 0.000 0.499 75 S N -0.001 115.693 115.700 -0.009 0.000 2.516 75 S HA 0.417 4.887 4.470 0.000 0.000 0.282 75 S C 0.673 175.260 174.600 -0.022 0.000 1.286 75 S CA 0.080 58.270 58.200 -0.017 0.000 1.066 75 S CB 1.174 64.365 63.200 -0.016 0.000 0.884 75 S HN 0.778 nan 8.310 nan 0.000 0.491 76 V N 6.856 126.749 119.914 -0.034 0.000 2.275 76 V HA 0.357 4.477 4.120 0.000 0.000 0.272 76 V C 0.102 176.148 176.094 -0.080 0.000 1.028 76 V CA -0.529 61.746 62.300 -0.042 0.000 0.810 76 V CB 0.149 31.951 31.823 -0.035 0.000 1.043 76 V HN 0.709 nan 8.190 nan 0.000 0.453 77 I N 5.319 125.827 120.570 -0.104 0.000 2.662 77 I HA 0.673 4.843 4.170 0.000 0.000 0.291 77 I C 0.478 176.455 176.117 -0.234 0.000 1.046 77 I CA -0.334 60.834 61.300 -0.221 0.000 1.361 77 I CB 0.872 38.709 38.000 -0.273 0.000 1.429 77 I HN 0.716 nan 8.210 nan 0.000 0.558 78 R N 3.581 123.854 120.500 -0.378 0.000 2.604 78 R HA 0.534 4.874 4.340 0.000 0.000 0.261 78 R C -2.223 173.868 176.300 -0.348 0.000 1.080 78 R CA -0.657 55.314 56.100 -0.215 0.000 0.917 78 R CB 1.132 31.387 30.300 -0.074 0.000 1.252 78 R HN 0.395 nan 8.270 nan 0.000 0.456 79 F N 0.547 120.496 119.950 -0.002 0.000 2.671 79 F HA 0.432 4.959 4.527 0.000 0.000 0.373 79 F C 0.751 176.549 175.800 -0.005 0.000 1.122 79 F CA -0.700 57.299 58.000 -0.002 0.000 1.082 79 F CB 1.124 40.124 39.000 0.001 0.000 1.399 79 F HN 0.672 nan 8.300 nan 0.000 0.509 80 D N -1.355 119.174 120.400 0.216 0.000 2.620 80 D HA 0.209 4.849 4.640 0.000 0.000 0.260 80 D C 0.060 176.414 176.300 0.091 0.000 1.367 80 D CA 0.041 54.106 54.000 0.110 0.000 0.805 80 D CB 0.230 41.068 40.800 0.064 0.000 1.096 80 D HN 0.604 nan 8.370 nan 0.000 0.488 81 G N 0.494 109.366 108.800 0.120 0.000 2.716 81 G HA2 0.290 4.250 3.960 0.000 0.000 0.333 81 G HA3 0.290 4.250 3.960 0.000 0.000 0.333 81 G C -0.641 174.244 174.900 -0.024 0.000 1.168 81 G CA -0.679 44.442 45.100 0.035 0.000 1.064 81 G HN -0.114 nan 8.290 nan 0.000 0.479 82 N N 1.688 120.378 118.700 -0.016 0.000 2.555 82 N HA 0.448 5.188 4.740 0.000 0.000 0.244 82 N C 0.944 176.421 175.510 -0.054 0.000 1.114 82 N CA -0.050 52.982 53.050 -0.029 0.000 0.963 82 N CB 1.310 39.794 38.487 -0.006 0.000 1.276 82 N HN 0.654 nan 8.380 nan 0.000 0.510 83 A N 0.556 123.315 122.820 -0.101 0.000 2.262 83 A HA 0.411 4.731 4.320 0.000 0.000 0.275 83 A C 0.969 178.506 177.584 -0.077 0.000 1.402 83 A CA 0.019 51.993 52.037 -0.104 0.000 0.817 83 A CB -0.132 18.768 19.000 -0.166 0.000 1.271 83 A HN 0.643 nan 8.150 nan 0.000 0.520 84 C N -5.288 113.960 119.300 -0.087 0.000 3.621 84 C HA 0.423 4.883 4.460 0.000 0.000 0.112 84 C C -1.067 173.856 174.990 -0.111 0.000 3.022 84 C CA 0.859 59.828 59.018 -0.081 0.000 0.930 84 C CB -0.306 27.404 27.740 -0.050 0.000 2.288 84 C HN 1.505 nan 8.230 nan 0.000 0.548 85 V N 2.398 122.258 119.914 -0.089 0.000 3.205 85 V HA -0.095 4.025 4.120 0.000 0.000 0.437 85 V C -0.244 175.790 176.094 -0.101 0.000 0.680 85 V CA 0.453 62.691 62.300 -0.103 0.000 1.948 85 V CB -1.692 30.041 31.823 -0.151 0.000 2.424 85 V HN 0.683 nan 8.190 nan 0.000 0.489 86 L N 3.954 125.137 121.223 -0.066 0.000 2.510 86 L HA 0.153 4.493 4.340 0.000 0.000 0.300 86 L C 0.498 177.336 176.870 -0.053 0.000 1.283 86 L CA 0.720 55.530 54.840 -0.050 0.000 0.834 86 L CB 0.090 42.129 42.059 -0.032 0.000 1.085 86 L HN 0.538 nan 8.230 nan 0.000 0.545 87 L N 2.161 123.365 121.223 -0.031 0.000 2.568 87 L HA 0.208 4.548 4.340 0.000 0.000 0.262 87 L C -0.418 176.452 176.870 -0.001 0.000 0.980 87 L CA -0.783 54.049 54.840 -0.014 0.000 0.882 87 L CB 1.433 43.492 42.059 -0.001 0.000 1.198 87 L HN 0.730 nan 8.230 nan 0.000 0.425 88 N N 2.603 121.303 118.700 -0.001 0.000 2.293 88 N HA -0.108 4.632 4.740 0.000 0.000 0.253 88 N C 0.493 176.008 175.510 0.009 0.000 1.248 88 N CA 0.345 53.396 53.050 0.002 0.000 0.845 88 N CB 0.868 39.356 38.487 0.001 0.000 1.073 88 N HN 0.564 nan 8.380 nan 0.000 0.464 89 N N 2.509 121.213 118.700 0.007 0.000 2.020 89 N HA -0.236 4.504 4.740 0.000 0.000 0.199 89 N C 0.944 176.462 175.510 0.013 0.000 1.059 89 N CA 2.014 55.069 53.050 0.010 0.000 0.877 89 N CB -0.396 38.094 38.487 0.006 0.000 1.078 89 N HN 0.741 nan 8.380 nan 0.000 0.452 90 N N 0.452 119.158 118.700 0.010 0.000 2.550 90 N HA -0.059 4.681 4.740 0.000 0.000 0.186 90 N C 0.038 175.555 175.510 0.012 0.000 1.110 90 N CA 0.243 53.299 53.050 0.010 0.000 0.912 90 N CB -0.075 38.416 38.487 0.006 0.000 0.968 90 N HN 0.177 nan 8.380 nan 0.000 0.448 91 S N -0.028 115.681 115.700 0.015 0.000 2.502 91 S HA 0.349 4.819 4.470 0.000 0.000 0.304 91 S C 0.144 174.761 174.600 0.029 0.000 1.097 91 S CA -0.923 57.288 58.200 0.018 0.000 1.045 91 S CB 2.218 65.427 63.200 0.014 0.000 1.019 91 S HN 0.024 nan 8.310 nan 0.000 0.481 92 E N 1.367 121.593 120.200 0.043 0.000 2.359 92 E HA 0.048 4.398 4.350 0.000 0.000 0.187 92 E C 0.144 176.802 176.600 0.097 0.000 1.081 92 E CA -0.110 56.335 56.400 0.075 0.000 0.929 92 E CB 0.149 29.912 29.700 0.104 0.000 1.086 92 E HN 0.677 nan 8.360 nan 0.000 0.462 93 Q N 2.513 122.350 119.800 0.062 0.000 2.395 93 Q HA 0.063 4.403 4.340 0.000 0.000 0.271 93 Q C -2.156 173.864 176.000 0.033 0.000 1.026 93 Q CA -1.606 54.230 55.803 0.055 0.000 0.900 93 Q CB 0.623 29.379 28.738 0.030 0.000 1.266 93 Q HN 0.009 nan 8.270 nan 0.000 0.430 94 P HA 0.013 nan 4.420 nan 0.000 0.276 94 P C -0.789 176.494 177.300 -0.028 0.000 1.235 94 P CA 0.324 63.410 63.100 -0.023 0.000 0.772 94 P CB 0.371 32.044 31.700 -0.046 0.000 0.871 95 I N 2.853 123.402 120.570 -0.034 0.000 2.281 95 I HA 0.579 4.749 4.170 0.000 0.000 0.293 95 I C -0.318 175.772 176.117 -0.045 0.000 1.085 95 I CA 0.278 61.560 61.300 -0.031 0.000 1.257 95 I CB -0.479 37.507 38.000 -0.022 0.000 1.430 95 I HN 0.583 nan 8.210 nan 0.000 0.489 96 G N 3.768 112.537 108.800 -0.051 0.000 2.282 96 G HA2 0.030 3.990 3.960 0.000 0.000 0.274 96 G HA3 0.030 3.990 3.960 0.000 0.000 0.274 96 G C 0.007 174.855 174.900 -0.087 0.000 1.718 96 G CA -0.143 44.914 45.100 -0.071 0.000 0.927 96 G HN 0.725 nan 8.290 nan 0.000 0.733 97 T N -0.001 114.501 114.554 -0.087 0.000 2.474 97 T HA -0.048 4.302 4.350 0.000 0.000 0.254 97 T C 1.503 176.126 174.700 -0.128 0.000 1.191 97 T CA 1.704 63.752 62.100 -0.087 0.000 1.231 97 T CB -0.335 68.489 68.868 -0.074 0.000 0.865 97 T HN 1.001 nan 8.240 nan 0.000 0.398 98 R N 1.366 121.746 120.500 -0.199 0.000 2.602 98 R HA 0.729 5.069 4.340 0.000 0.000 0.237 98 R C -0.525 175.533 176.300 -0.403 0.000 1.219 98 R CA -0.849 55.090 56.100 -0.270 0.000 1.121 98 R CB 0.511 30.631 30.300 -0.300 0.000 1.408 98 R HN 0.540 nan 8.270 nan 0.000 0.559 99 I N 0.562 120.874 120.570 -0.431 0.000 2.607 99 I HA 0.336 4.506 4.170 0.000 0.000 0.290 99 I C -0.975 174.917 176.117 -0.375 0.000 1.129 99 I CA -0.825 60.228 61.300 -0.412 0.000 1.042 99 I CB 2.127 40.006 38.000 -0.201 0.000 1.242 99 I HN 0.445 nan 8.210 nan 0.000 0.421 100 F N 3.280 123.207 119.950 -0.038 0.000 2.399 100 F HA 0.706 5.233 4.527 0.000 0.000 0.328 100 F C 1.098 176.872 175.800 -0.043 0.000 1.084 100 F CA -0.205 57.775 58.000 -0.033 0.000 1.053 100 F CB 1.551 40.533 39.000 -0.031 0.000 1.209 100 F HN 0.613 nan 8.300 nan 0.000 0.502 101 G N 2.063 110.971 108.800 0.180 0.000 2.814 101 G HA2 -0.130 3.830 3.960 0.000 0.000 0.677 101 G HA3 -0.130 3.830 3.960 0.000 0.000 0.677 101 G C -3.122 171.800 174.900 0.036 0.000 1.429 101 G CA -1.382 43.764 45.100 0.077 0.000 0.868 101 G HN 0.518 nan 8.290 nan 0.000 0.553 102 P HA 0.509 nan 4.420 nan 0.000 0.279 102 P C 0.666 177.957 177.300 -0.015 0.000 1.239 102 P CA 0.318 63.456 63.100 0.063 0.000 0.789 102 P CB 1.594 33.400 31.700 0.176 0.000 0.933 103 V N 0.905 120.829 119.914 0.018 0.000 5.546 103 V HA 0.798 4.918 4.120 0.000 0.000 0.279 103 V C -0.014 176.133 176.094 0.088 0.000 1.521 103 V CA -0.243 62.045 62.300 -0.021 0.000 0.732 103 V CB 0.766 32.575 31.823 -0.024 0.000 1.397 103 V HN 0.653 nan 8.190 nan 0.000 0.420 104 T N -0.351 114.251 114.554 0.080 0.000 2.665 104 T HA 0.449 4.799 4.350 0.000 0.000 0.303 104 T C 0.212 174.966 174.700 0.091 0.000 1.334 104 T CA -0.247 61.926 62.100 0.121 0.000 1.011 104 T CB 1.469 70.438 68.868 0.167 0.000 1.573 104 T HN 0.941 nan 8.240 nan 0.000 0.492 105 R N 0.417 120.969 120.500 0.087 0.000 2.320 105 R HA 0.186 4.526 4.340 0.000 0.000 0.211 105 R C -0.033 176.311 176.300 0.072 0.000 0.931 105 R CA 0.747 56.889 56.100 0.070 0.000 1.071 105 R CB -0.326 30.007 30.300 0.055 0.000 1.025 105 R HN 0.550 nan 8.270 nan 0.000 0.495 106 E N 0.111 120.364 120.200 0.089 0.000 2.472 106 E HA 0.097 4.447 4.350 0.000 0.000 0.196 106 E C 0.872 177.550 176.600 0.131 0.000 1.033 106 E CA 0.043 56.498 56.400 0.092 0.000 0.886 106 E CB 0.236 29.992 29.700 0.094 0.000 0.944 106 E HN 0.080 nan 8.360 nan 0.000 0.492 107 L N 0.172 121.484 121.223 0.148 0.000 2.585 107 L HA 0.201 4.541 4.340 0.000 0.000 0.226 107 L C 1.593 178.582 176.870 0.200 0.000 1.113 107 L CA 0.413 55.400 54.840 0.244 0.000 0.876 107 L CB 0.188 42.332 42.059 0.140 0.000 1.072 107 L HN -0.139 nan 8.230 nan 0.000 0.468 108 R N 0.457 121.025 120.500 0.114 0.000 2.395 108 R HA -0.009 4.331 4.340 0.000 0.000 0.203 108 R C 0.513 176.843 176.300 0.050 0.000 1.076 108 R CA 0.598 56.742 56.100 0.074 0.000 1.059 108 R CB -1.153 29.179 30.300 0.053 0.000 0.860 108 R HN 0.500 nan 8.270 nan 0.000 0.476 109 S N -0.246 115.480 115.700 0.043 0.000 2.548 109 S HA 0.075 4.545 4.470 0.000 0.000 0.277 109 S C 0.421 174.988 174.600 -0.055 0.000 1.315 109 S CA -0.618 57.558 58.200 -0.040 0.000 1.050 109 S CB 1.339 64.454 63.200 -0.141 0.000 0.918 109 S HN 0.344 nan 8.310 nan 0.000 0.497 110 E N 1.561 121.727 120.200 -0.057 0.000 2.501 110 E HA -0.110 4.240 4.350 0.000 0.000 0.203 110 E C 1.294 177.849 176.600 -0.074 0.000 1.072 110 E CA 0.746 57.117 56.400 -0.048 0.000 0.885 110 E CB -0.133 29.543 29.700 -0.040 0.000 0.813 110 E HN 0.576 nan 8.360 nan 0.000 0.556 111 K N -0.402 119.901 120.400 -0.161 0.000 2.168 111 K HA 0.083 4.403 4.320 0.000 0.000 0.201 111 K C 1.644 178.144 176.600 -0.167 0.000 1.049 111 K CA 0.793 56.934 56.287 -0.244 0.000 0.974 111 K CB -0.090 32.138 32.500 -0.453 0.000 0.792 111 K HN 0.246 nan 8.250 nan 0.000 0.463 112 F N 0.528 120.474 119.950 -0.006 0.000 2.202 112 F HA 0.001 4.528 4.527 0.000 0.000 0.279 112 F C 1.680 177.473 175.800 -0.011 0.000 1.077 112 F CA -0.175 57.819 58.000 -0.010 0.000 1.193 112 F CB -0.085 38.909 39.000 -0.011 0.000 1.090 112 F HN -0.267 nan 8.300 nan 0.000 0.516 113 M N 0.109 119.825 119.600 0.193 0.000 2.738 113 M HA -0.460 4.020 4.480 0.000 0.000 0.123 113 M C 1.616 177.958 176.300 0.071 0.000 0.727 113 M CA 2.219 57.576 55.300 0.095 0.000 0.466 113 M CB -1.780 30.850 32.600 0.050 0.000 1.757 113 M HN 0.148 nan 8.290 nan 0.000 0.247 114 K N 0.198 120.638 120.400 0.066 0.000 2.074 114 K HA -0.062 4.258 4.320 0.000 0.000 0.209 114 K C 1.857 178.465 176.600 0.014 0.000 1.048 114 K CA 2.180 58.484 56.287 0.029 0.000 0.926 114 K CB -0.397 32.115 32.500 0.020 0.000 0.713 114 K HN 0.545 nan 8.250 nan 0.000 0.444 115 I N 0.986 121.571 120.570 0.024 0.000 2.151 115 I HA -0.266 3.904 4.170 0.000 0.000 0.243 115 I C 1.631 177.744 176.117 -0.007 0.000 1.080 115 I CA 1.535 62.824 61.300 -0.019 0.000 1.339 115 I CB -0.085 37.874 38.000 -0.069 0.000 1.039 115 I HN 0.289 nan 8.210 nan 0.000 0.409 116 I N -1.603 118.985 120.570 0.030 0.000 3.444 116 I HA 0.025 4.195 4.170 0.000 0.000 0.287 116 I C 0.670 176.798 176.117 0.018 0.000 1.302 116 I CA 0.400 61.717 61.300 0.028 0.000 1.368 116 I CB -0.523 37.508 38.000 0.051 0.000 1.048 116 I HN 0.142 nan 8.210 nan 0.000 0.487 117 S N 1.686 117.391 115.700 0.009 0.000 2.457 117 S HA 0.706 5.176 4.470 0.000 0.000 0.237 117 S C -0.277 174.317 174.600 -0.010 0.000 1.213 117 S CA -0.575 57.627 58.200 0.004 0.000 1.218 117 S CB -0.191 63.013 63.200 0.006 0.000 0.922 117 S HN 0.329 nan 8.310 nan 0.000 0.488 118 L N -0.476 120.737 121.223 -0.016 0.000 2.622 118 L HA 0.702 5.042 4.340 0.000 0.000 0.258 118 L C -0.068 176.787 176.870 -0.025 0.000 0.996 118 L CA -0.785 54.035 54.840 -0.033 0.000 0.858 118 L CB 1.546 43.566 42.059 -0.065 0.000 1.449 118 L HN 0.216 nan 8.230 nan 0.000 0.411 119 A N 0.688 123.495 122.820 -0.021 0.000 2.739 119 A HA -0.102 4.218 4.320 0.000 0.000 0.296 119 A C -2.075 175.522 177.584 0.022 0.000 1.488 119 A CA -0.389 51.653 52.037 0.009 0.000 0.746 119 A CB -2.260 16.745 19.000 0.009 0.000 1.047 119 A HN 0.547 nan 8.150 nan 0.000 0.477 120 P HA 0.100 nan 4.420 nan 0.000 0.220 120 P C -0.063 177.256 177.300 0.032 0.000 1.000 120 P CA 2.067 65.180 63.100 0.023 0.000 0.905 120 P CB -0.222 31.492 31.700 0.022 0.000 0.858 121 E N 2.288 122.509 120.200 0.034 0.000 3.311 121 E HA 0.316 4.666 4.350 0.000 0.000 0.384 121 E C -0.250 176.382 176.600 0.054 0.000 0.981 121 E CA -0.508 55.920 56.400 0.047 0.000 0.754 121 E CB 0.415 30.152 29.700 0.061 0.000 1.369 121 E HN 0.182 nan 8.360 nan 0.000 0.448 122 V N 0.000 119.945 119.914 0.052 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.333 62.300 0.055 0.000 1.235 122 V CB 0.000 31.865 31.823 0.069 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556