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 1njk_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXQTQIKVRG YHLDVYQHVN NARYLEFLEE ARWDGLENSD SFQWXTAHNI DATA SEQUENCE AFVVVNININ YRRPAVLSDL LTITSQLQQL NGKSGILSQV ITLEPEGQVV DATA SEQUENCE ADALITFVCI DLKTQKALAL EGELREKLEQ XVK 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 0.000 175.317 175.328 -0.019 0.000 0.993 0 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 0 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 3 T N 1.672 116.223 114.554 -0.004 0.000 2.933 3 T HA 0.451 4.803 4.350 0.003 0.000 0.305 3 T C -1.226 173.456 174.700 -0.030 0.000 1.092 3 T CA -0.655 61.440 62.100 -0.008 0.000 1.008 3 T CB 1.903 70.770 68.868 -0.002 0.000 1.102 3 T HN 0.364 nan 8.240 nan 0.000 0.469 4 Q N 1.647 121.423 119.800 -0.040 0.000 2.342 4 Q HA 0.715 5.056 4.340 0.003 0.000 0.267 4 Q C -1.029 174.901 176.000 -0.117 0.000 1.038 4 Q CA -0.814 54.948 55.803 -0.069 0.000 0.832 4 Q CB 2.636 31.347 28.738 -0.045 0.000 1.323 4 Q HN 0.538 nan 8.270 nan 0.000 0.448 5 I N 1.729 122.181 120.570 -0.198 0.000 2.569 5 I HA 0.315 4.487 4.170 0.003 0.000 0.290 5 I C -0.797 175.154 176.117 -0.278 0.000 1.088 5 I CA -0.955 60.160 61.300 -0.308 0.000 1.047 5 I CB 2.121 39.725 38.000 -0.659 0.000 1.237 5 I HN 0.290 nan 8.210 nan 0.000 0.421 6 K N 5.041 125.339 120.400 -0.169 0.000 2.227 6 K HA 0.431 4.753 4.320 0.003 0.000 0.280 6 K C -0.951 175.616 176.600 -0.055 0.000 1.041 6 K CA -0.335 55.897 56.287 -0.090 0.000 0.905 6 K CB 1.212 33.695 32.500 -0.028 0.000 1.068 6 K HN 0.350 nan 8.250 nan 0.000 0.470 7 V N 6.591 126.487 119.914 -0.030 0.000 2.508 7 V HA 0.278 4.400 4.120 0.003 0.000 0.281 7 V C 0.465 176.616 176.094 0.095 0.000 1.041 7 V CA -0.305 62.060 62.300 0.108 0.000 1.016 7 V CB 0.515 32.380 31.823 0.070 0.000 0.984 7 V HN 0.681 nan 8.190 nan 0.000 0.478 8 R N 3.426 123.956 120.500 0.051 0.000 2.875 8 R HA 0.491 4.833 4.340 0.003 0.000 0.251 8 R C 1.524 177.615 176.300 -0.349 0.000 1.123 8 R CA -0.302 55.618 56.100 -0.301 0.000 1.064 8 R CB 0.573 30.505 30.300 -0.613 0.000 1.205 8 R HN 0.679 nan 8.270 nan 0.000 0.503 9 G N 0.479 109.159 108.800 -0.201 0.000 2.442 9 G HA2 -0.301 3.661 3.960 0.003 0.000 0.219 9 G HA3 -0.301 3.661 3.960 0.003 0.000 0.219 9 G C 1.057 175.901 174.900 -0.093 0.000 1.141 9 G CA 1.162 46.209 45.100 -0.088 0.000 0.763 9 G HN 0.708 nan 8.290 nan 0.000 0.554 10 Y N -1.205 119.012 120.300 -0.138 0.000 2.583 10 Y HA 0.278 4.830 4.550 0.003 0.000 0.293 10 Y C 2.096 177.958 175.900 -0.062 0.000 1.157 10 Y CA 0.616 58.647 58.100 -0.115 0.000 1.315 10 Y CB -0.673 37.705 38.460 -0.138 0.000 1.021 10 Y HN 0.386 nan 8.280 nan 0.000 0.536 11 H N 0.327 119.215 119.070 -0.302 0.000 2.525 11 H HA 0.255 4.813 4.556 0.003 0.000 0.275 11 H C 0.392 175.655 175.328 -0.109 0.000 0.984 11 H CA -0.092 55.844 56.048 -0.187 0.000 1.264 11 H CB 0.248 29.916 29.762 -0.156 0.000 1.432 11 H HN 0.215 nan 8.280 nan 0.000 0.549 12 L N 1.551 122.800 121.223 0.045 0.000 2.456 12 L HA 0.182 4.524 4.340 0.003 0.000 0.257 12 L C 0.139 177.033 176.870 0.041 0.000 1.162 12 L CA -0.761 54.108 54.840 0.048 0.000 0.808 12 L CB 0.701 42.789 42.059 0.048 0.000 1.136 12 L HN 0.294 nan 8.230 nan 0.000 0.466 13 D N -0.779 119.652 120.400 0.053 0.000 2.689 13 D HA 0.120 4.762 4.640 0.003 0.000 0.255 13 D C 0.606 176.905 176.300 -0.002 0.000 1.113 13 D CA -0.782 53.243 54.000 0.042 0.000 1.115 13 D CB 0.848 41.698 40.800 0.084 0.000 1.334 13 D HN 0.132 nan 8.370 nan 0.000 0.621 14 V N -0.601 119.269 119.914 -0.074 0.000 2.527 14 V HA -0.281 3.841 4.120 0.003 0.000 0.255 14 V C 1.019 176.906 176.094 -0.344 0.000 1.081 14 V CA 1.708 63.867 62.300 -0.234 0.000 1.092 14 V CB -0.891 30.714 31.823 -0.364 0.000 0.673 14 V HN 0.541 nan 8.190 nan 0.000 0.470 15 Y N 0.168 120.389 120.300 -0.131 0.000 2.490 15 Y HA 0.214 4.765 4.550 0.002 0.000 0.281 15 Y C 1.423 177.079 175.900 -0.407 0.000 1.174 15 Y CA 0.072 58.014 58.100 -0.263 0.000 1.295 15 Y CB 0.030 38.313 38.460 -0.295 0.000 1.062 15 Y HN 0.295 nan 8.280 nan 0.000 0.522 16 Q N -0.499 119.247 119.800 -0.090 0.000 2.494 16 Q HA -0.260 4.082 4.340 0.003 0.000 0.266 16 Q C -0.999 175.091 176.000 0.149 0.000 1.053 16 Q CA 1.071 56.865 55.803 -0.015 0.000 1.029 16 Q CB -2.643 26.083 28.738 -0.021 0.000 1.423 16 Q HN 0.725 nan 8.270 nan 0.000 0.516 17 H N -2.268 116.864 119.070 0.104 0.000 2.865 17 H HA 0.573 5.131 4.556 0.002 0.000 0.372 17 H C 0.028 175.391 175.328 0.058 0.000 1.173 17 H CA -1.395 54.708 56.048 0.092 0.000 1.147 17 H CB 1.595 31.420 29.762 0.105 0.000 1.805 17 H HN -0.086 nan 8.280 nan 0.000 0.553 18 V N 2.104 122.104 119.914 0.145 0.000 2.617 18 V HA -0.146 3.976 4.120 0.003 0.000 0.304 18 V C 0.586 176.644 176.094 -0.061 0.000 1.040 18 V CA 0.242 62.488 62.300 -0.089 0.000 1.149 18 V CB 0.026 31.561 31.823 -0.480 0.000 0.914 18 V HN 0.653 nan 8.190 nan 0.000 0.487 19 N N 5.048 123.691 118.700 -0.094 0.000 2.492 19 N HA 0.020 4.761 4.740 0.003 0.000 0.260 19 N C 1.204 176.704 175.510 -0.017 0.000 1.215 19 N CA 0.071 53.101 53.050 -0.034 0.000 0.923 19 N CB 0.473 38.943 38.487 -0.028 0.000 1.092 19 N HN 0.582 nan 8.380 nan 0.000 0.448 20 N N 2.406 121.097 118.700 -0.016 0.000 2.094 20 N HA -0.229 4.513 4.740 0.003 0.000 0.191 20 N C 1.169 176.782 175.510 0.170 0.000 1.023 20 N CA 1.734 54.763 53.050 -0.036 0.000 0.857 20 N CB -0.610 37.694 38.487 -0.304 0.000 1.013 20 N HN 0.701 nan 8.380 nan 0.000 0.426 21 A N 0.998 123.853 122.820 0.059 0.000 1.969 21 A HA -0.081 4.241 4.320 0.003 0.000 0.218 21 A C 2.269 179.841 177.584 -0.020 0.000 1.169 21 A CA 1.207 53.275 52.037 0.052 0.000 0.635 21 A CB -0.356 18.660 19.000 0.026 0.000 0.810 21 A HN 0.144 nan 8.150 nan 0.000 0.445 22 R N -0.962 119.450 120.500 -0.147 0.000 2.120 22 R HA -0.127 4.215 4.340 0.003 0.000 0.234 22 R C 1.534 177.409 176.300 -0.709 0.000 1.123 22 R CA 1.616 57.464 56.100 -0.419 0.000 0.975 22 R CB -0.958 29.020 30.300 -0.536 0.000 0.866 22 R HN 0.636 nan 8.270 nan 0.000 0.446 23 Y N -0.581 119.472 120.300 -0.412 0.000 2.274 23 Y HA -0.164 4.387 4.550 0.002 0.000 0.290 23 Y C 1.723 177.558 175.900 -0.108 0.000 1.145 23 Y CA 0.865 58.799 58.100 -0.276 0.000 1.203 23 Y CB -0.109 38.392 38.460 0.069 0.000 0.984 23 Y HN 0.021 nan 8.280 nan 0.000 0.533 24 L N -0.046 121.232 121.223 0.090 0.000 2.141 24 L HA -0.159 4.183 4.340 0.003 0.000 0.209 24 L C 2.103 179.020 176.870 0.079 0.000 1.094 24 L CA 1.557 56.447 54.840 0.085 0.000 0.763 24 L CB -0.607 41.499 42.059 0.079 0.000 0.908 24 L HN 0.228 nan 8.230 nan 0.000 0.437 25 E N -1.180 119.030 120.200 0.018 0.000 2.072 25 E HA -0.185 4.167 4.350 0.003 0.000 0.191 25 E C 2.185 178.926 176.600 0.235 0.000 0.985 25 E CA 0.904 57.361 56.400 0.096 0.000 0.801 25 E CB -0.139 29.592 29.700 0.052 0.000 0.750 25 E HN 0.314 nan 8.360 nan 0.000 0.452 26 F N 1.104 121.077 119.950 0.037 0.000 2.126 26 F HA -0.163 4.365 4.527 0.003 0.000 0.299 26 F C 2.259 178.087 175.800 0.047 0.000 1.096 26 F CA 0.896 58.906 58.000 0.016 0.000 1.255 26 F CB -0.984 38.009 39.000 -0.011 0.000 0.997 26 F HN 0.008 nan 8.300 nan 0.000 0.479 27 L N -0.479 120.898 121.223 0.256 0.000 2.093 27 L HA -0.187 4.155 4.340 0.003 0.000 0.208 27 L C 2.409 179.337 176.870 0.097 0.000 1.085 27 L CA 1.535 56.454 54.840 0.132 0.000 0.755 27 L CB -0.692 41.416 42.059 0.081 0.000 0.904 27 L HN 0.170 nan 8.230 nan 0.000 0.435 28 E N 0.478 120.761 120.200 0.138 0.000 2.072 28 E HA -0.285 4.067 4.350 0.003 0.000 0.191 28 E C 2.029 178.804 176.600 0.291 0.000 0.985 28 E CA 1.228 57.724 56.400 0.161 0.000 0.801 28 E CB 0.166 30.012 29.700 0.242 0.000 0.750 28 E HN 0.325 nan 8.360 nan 0.000 0.452 29 E N 0.728 121.105 120.200 0.296 0.000 2.085 29 E HA -0.196 4.156 4.350 0.003 0.000 0.194 29 E C 1.731 178.453 176.600 0.203 0.000 0.994 29 E CA 1.739 58.308 56.400 0.282 0.000 0.801 29 E CB -0.414 29.406 29.700 0.200 0.000 0.743 29 E HN 0.326 nan 8.360 nan 0.000 0.453 30 A N 0.602 123.493 122.820 0.119 0.000 1.972 30 A HA -0.160 4.162 4.320 0.003 0.000 0.219 30 A C 2.212 179.795 177.584 -0.001 0.000 1.169 30 A CA 1.583 53.647 52.037 0.046 0.000 0.635 30 A CB -0.425 18.584 19.000 0.016 0.000 0.810 30 A HN 0.225 nan 8.150 nan 0.000 0.446 31 R N -1.917 118.557 120.500 -0.044 0.000 2.073 31 R HA -0.145 4.197 4.340 0.003 0.000 0.229 31 R C 2.032 178.203 176.300 -0.217 0.000 1.120 31 R CA 1.419 57.395 56.100 -0.207 0.000 0.967 31 R CB -0.361 29.735 30.300 -0.341 0.000 0.862 31 R HN 0.734 nan 8.270 nan 0.000 0.436 32 W N 1.395 122.646 121.300 -0.081 0.000 2.355 32 W HA -0.181 4.481 4.660 0.003 0.000 0.309 32 W C 1.979 178.480 176.519 -0.030 0.000 1.206 32 W CA 1.210 58.531 57.345 -0.041 0.000 1.284 32 W CB -0.536 28.944 29.460 0.034 0.000 1.145 32 W HN 0.145 nan 8.180 nan 0.000 0.502 33 D N -0.759 119.773 120.400 0.220 0.000 2.133 33 D HA -0.158 4.484 4.640 0.003 0.000 0.195 33 D C 2.418 178.756 176.300 0.063 0.000 0.997 33 D CA 2.049 56.126 54.000 0.128 0.000 0.840 33 D CB -0.710 40.143 40.800 0.088 0.000 0.947 33 D HN 0.066 nan 8.370 nan 0.000 0.452 34 G N -0.408 108.391 108.800 -0.003 0.000 2.511 34 G HA2 -0.098 3.864 3.960 0.003 0.000 0.217 34 G HA3 -0.098 3.864 3.960 0.003 0.000 0.217 34 G C 1.435 176.286 174.900 -0.082 0.000 1.133 34 G CA 0.022 45.095 45.100 -0.044 0.000 0.792 34 G HN 0.245 nan 8.290 nan 0.000 0.539 35 L N 0.913 122.037 121.223 -0.164 0.000 2.209 35 L HA 0.143 4.485 4.340 0.003 0.000 0.207 35 L C 1.613 178.508 176.870 0.042 0.000 1.094 35 L CA 0.584 55.214 54.840 -0.350 0.000 0.790 35 L CB -0.840 40.606 42.059 -1.021 0.000 0.932 35 L HN 0.557 nan 8.230 nan 0.000 0.447 36 E N 0.054 120.376 120.200 0.203 0.000 2.418 36 E HA -0.100 4.252 4.350 0.003 0.000 0.261 36 E C 0.312 177.044 176.600 0.220 0.000 1.070 36 E CA 0.081 56.673 56.400 0.321 0.000 0.931 36 E CB 0.087 29.943 29.700 0.260 0.000 0.954 36 E HN 0.284 nan 8.360 nan 0.000 0.439 37 N N 0.329 119.155 118.700 0.210 0.000 2.714 37 N HA -0.244 4.497 4.740 0.003 0.000 0.250 37 N C -1.247 174.345 175.510 0.136 0.000 1.117 37 N CA 0.555 53.688 53.050 0.138 0.000 0.719 37 N CB -0.582 37.963 38.487 0.097 0.000 1.081 37 N HN 0.476 nan 8.380 nan 0.000 0.557 38 S N -0.082 115.742 115.700 0.206 0.000 2.448 38 S HA 0.124 4.596 4.470 0.003 0.000 0.320 38 S C 0.722 175.439 174.600 0.196 0.000 1.071 38 S CA -0.704 57.610 58.200 0.190 0.000 1.113 38 S CB 1.453 64.782 63.200 0.215 0.000 0.972 38 S HN 0.287 nan 8.310 nan 0.000 0.465 39 D N 3.607 124.069 120.400 0.102 0.000 2.221 39 D HA -0.083 4.559 4.640 0.003 0.000 0.204 39 D C 1.244 177.606 176.300 0.102 0.000 0.982 39 D CA 1.093 55.120 54.000 0.045 0.000 0.857 39 D CB 0.277 41.043 40.800 -0.057 0.000 0.934 39 D HN 0.584 nan 8.370 nan 0.000 0.475 40 S N -0.586 115.225 115.700 0.184 0.000 2.436 40 S HA -0.003 4.469 4.470 0.003 0.000 0.228 40 S C 1.562 176.408 174.600 0.410 0.000 1.014 40 S CA -0.129 58.287 58.200 0.359 0.000 0.950 40 S CB -0.134 63.248 63.200 0.303 0.000 0.784 40 S HN 0.393 nan 8.310 nan 0.000 0.504 41 F N 2.277 122.314 119.950 0.145 0.000 2.000 41 F HA -0.199 4.329 4.527 0.003 0.000 0.295 41 F C 2.704 178.554 175.800 0.082 0.000 1.159 41 F CA 1.429 59.489 58.000 0.100 0.000 1.171 41 F CB -0.312 38.748 39.000 0.099 0.000 0.971 41 F HN 0.142 nan 8.300 nan 0.000 0.479 42 Q N 0.115 119.936 119.800 0.035 0.000 2.443 42 Q HA -0.234 4.108 4.340 0.003 0.000 0.213 42 Q C 0.508 176.578 176.000 0.116 0.000 0.982 42 Q CA 0.615 56.361 55.803 -0.095 0.000 0.894 42 Q CB -0.252 28.452 28.738 -0.056 0.000 0.947 42 Q HN 0.437 nan 8.270 nan 0.000 0.480 46 A N 1.197 124.093 122.820 0.127 0.000 2.024 46 A HA -0.115 4.207 4.320 0.003 0.000 0.220 46 A C 1.432 179.043 177.584 0.045 0.000 1.164 46 A CA 1.889 53.983 52.037 0.094 0.000 0.643 46 A CB -0.799 18.264 19.000 0.105 0.000 0.806 46 A HN 0.686 nan 8.150 nan 0.000 0.451 47 H N -0.986 118.056 119.070 -0.047 0.000 2.536 47 H HA 0.191 4.748 4.556 0.003 0.000 0.276 47 H C 0.543 175.828 175.328 -0.073 0.000 1.019 47 H CA 0.200 56.205 56.048 -0.072 0.000 1.159 47 H CB -0.224 29.458 29.762 -0.134 0.000 1.373 47 H HN 0.588 nan 8.280 nan 0.000 0.584 48 N N -0.623 118.106 118.700 0.048 0.000 2.765 48 N HA -0.192 4.550 4.740 0.003 0.000 0.248 48 N C -0.772 174.732 175.510 -0.010 0.000 1.063 48 N CA 0.920 53.975 53.050 0.010 0.000 0.862 48 N CB -1.411 37.077 38.487 0.002 0.000 1.145 48 N HN 0.414 nan 8.380 nan 0.000 0.581 49 I N 0.303 120.856 120.570 -0.029 0.000 2.371 49 I HA 0.510 4.682 4.170 0.003 0.000 0.290 49 I C 0.694 176.723 176.117 -0.148 0.000 1.028 49 I CA -0.391 60.852 61.300 -0.095 0.000 1.345 49 I CB 1.104 39.010 38.000 -0.157 0.000 1.407 49 I HN 0.167 nan 8.210 nan 0.000 0.501 50 A N 6.023 128.763 122.820 -0.134 0.000 2.532 50 A HA 0.797 5.119 4.320 0.003 0.000 0.290 50 A C -1.172 176.334 177.584 -0.130 0.000 1.143 50 A CA -0.492 51.459 52.037 -0.142 0.000 0.728 50 A CB 1.026 20.019 19.000 -0.013 0.000 1.317 50 A HN 0.427 nan 8.150 nan 0.000 0.414 51 F N 0.417 120.371 119.950 0.006 0.000 2.410 51 F HA 0.532 5.061 4.527 0.003 0.000 0.348 51 F C 0.182 175.984 175.800 0.004 0.000 1.106 51 F CA -0.426 57.556 58.000 -0.029 0.000 1.163 51 F CB 1.741 40.623 39.000 -0.196 0.000 1.129 51 F HN 0.182 nan 8.300 nan 0.000 0.516 52 V N 4.518 124.606 119.914 0.290 0.000 2.525 52 V HA 0.327 4.449 4.120 0.003 0.000 0.299 52 V C -0.529 175.675 176.094 0.183 0.000 1.034 52 V CA -0.961 61.447 62.300 0.180 0.000 0.863 52 V CB 1.760 33.663 31.823 0.134 0.000 0.999 52 V HN 0.440 nan 8.190 nan 0.000 0.423 53 V N 5.950 125.936 119.914 0.121 0.000 2.488 53 V HA 0.157 4.278 4.120 0.003 0.000 0.277 53 V C 1.033 177.175 176.094 0.079 0.000 1.046 53 V CA 0.453 62.817 62.300 0.106 0.000 0.986 53 V CB 1.509 33.365 31.823 0.056 0.000 0.989 53 V HN 0.844 nan 8.190 nan 0.000 0.475 54 V N 1.178 121.132 119.914 0.067 0.000 3.523 54 V HA 0.429 4.551 4.120 0.003 0.000 0.255 54 V C 0.568 176.675 176.094 0.021 0.000 1.226 54 V CA 0.322 62.645 62.300 0.038 0.000 1.092 54 V CB 0.072 31.908 31.823 0.022 0.000 0.817 54 V HN 0.818 nan 8.190 nan 0.000 0.458 55 N N -0.022 118.689 118.700 0.018 0.000 2.431 55 N HA 0.470 5.212 4.740 0.003 0.000 0.275 55 N C -2.052 173.460 175.510 0.004 0.000 1.091 55 N CA -0.393 52.660 53.050 0.006 0.000 0.922 55 N CB 2.799 41.281 38.487 -0.009 0.000 1.666 55 N HN 0.252 nan 8.380 nan 0.000 0.484 56 I N 2.301 122.871 120.570 -0.001 0.000 2.466 56 I HA 0.313 4.484 4.170 0.003 0.000 0.289 56 I C -0.506 175.594 176.117 -0.027 0.000 1.026 56 I CA -0.687 60.605 61.300 -0.012 0.000 1.078 56 I CB 1.919 39.918 38.000 -0.002 0.000 1.249 56 I HN 0.488 nan 8.210 nan 0.000 0.429 57 N N 7.523 126.193 118.700 -0.051 0.000 2.524 57 N HA 0.546 5.288 4.740 0.003 0.000 0.261 57 N C -1.458 173.981 175.510 -0.118 0.000 0.998 57 N CA -0.469 52.541 53.050 -0.066 0.000 0.915 57 N CB 1.485 39.938 38.487 -0.056 0.000 1.187 57 N HN 0.574 nan 8.380 nan 0.000 0.507 58 I N 2.631 123.098 120.570 -0.172 0.000 2.465 58 I HA 0.430 4.601 4.170 0.003 0.000 0.291 58 I C -1.240 174.610 176.117 -0.445 0.000 1.014 58 I CA -0.836 60.263 61.300 -0.336 0.000 1.093 58 I CB 1.229 38.952 38.000 -0.460 0.000 1.267 58 I HN 0.490 nan 8.210 nan 0.000 0.431 59 N N 6.832 125.281 118.700 -0.419 0.000 2.419 59 N HA 0.283 5.024 4.740 0.003 0.000 0.277 59 N C -1.673 173.558 175.510 -0.464 0.000 1.006 59 N CA -0.172 52.683 53.050 -0.325 0.000 0.923 59 N CB 1.292 39.672 38.487 -0.179 0.000 1.140 59 N HN 0.454 nan 8.380 nan 0.000 0.488 60 Y N 1.713 121.915 120.300 -0.163 0.000 2.353 60 Y HA 0.320 4.871 4.550 0.003 0.000 0.340 60 Y C 1.456 177.266 175.900 -0.150 0.000 0.972 60 Y CA -0.466 57.500 58.100 -0.223 0.000 1.157 60 Y CB 1.260 39.590 38.460 -0.217 0.000 1.157 60 Y HN 0.312 nan 8.280 nan 0.000 0.495 61 R N 1.198 121.679 120.500 -0.031 0.000 1.756 61 R HA 0.307 4.649 4.340 0.003 0.000 0.130 61 R C 0.228 176.520 176.300 -0.014 0.000 2.102 61 R CA -0.932 55.154 56.100 -0.024 0.000 1.775 61 R CB 0.006 30.280 30.300 -0.045 0.000 1.379 61 R HN 0.408 nan 8.270 nan 0.000 0.484 62 R N 3.176 123.665 120.500 -0.019 0.000 2.370 62 R HA 0.144 4.486 4.340 0.003 0.000 0.309 62 R C -2.372 173.922 176.300 -0.009 0.000 1.059 62 R CA -1.479 54.609 56.100 -0.021 0.000 0.981 62 R CB 0.451 30.742 30.300 -0.014 0.000 0.972 62 R HN 0.082 nan 8.270 nan 0.000 0.437 63 P HA 0.041 nan 4.420 nan 0.000 0.271 63 P C -1.204 176.070 177.300 -0.044 0.000 1.220 63 P CA 0.037 63.087 63.100 -0.084 0.000 0.768 63 P CB 1.298 32.719 31.700 -0.465 0.000 0.848 64 A N 3.459 126.371 122.820 0.154 0.000 2.363 64 A HA 0.538 4.860 4.320 0.003 0.000 0.270 64 A C 0.298 177.932 177.584 0.083 0.000 1.121 64 A CA -0.228 51.885 52.037 0.128 0.000 0.800 64 A CB 0.045 19.174 19.000 0.216 0.000 1.052 64 A HN 0.464 nan 8.150 nan 0.000 0.493 65 V N 0.909 120.862 119.914 0.065 0.000 3.181 65 V HA 0.738 4.860 4.120 0.003 0.000 0.314 65 V C 0.175 176.314 176.094 0.075 0.000 1.173 65 V CA -1.263 61.095 62.300 0.097 0.000 1.052 65 V CB 1.038 32.919 31.823 0.097 0.000 1.123 65 V HN 0.970 nan 8.190 nan 0.000 0.454 66 L N 2.314 123.582 121.223 0.074 0.000 2.578 66 L HA 0.277 4.618 4.340 0.003 0.000 0.279 66 L C 1.066 177.956 176.870 0.033 0.000 1.227 66 L CA 2.084 56.952 54.840 0.046 0.000 0.900 66 L CB -0.023 42.059 42.059 0.037 0.000 1.144 66 L HN 1.180 nan 8.230 nan 0.000 0.496 67 S N 0.617 116.330 115.700 0.022 0.000 2.857 67 S HA -0.181 4.291 4.470 0.003 0.000 0.268 67 S C 0.134 174.739 174.600 0.008 0.000 1.297 67 S CA 0.983 59.191 58.200 0.013 0.000 1.280 67 S CB -1.660 61.548 63.200 0.014 0.000 1.562 67 S HN 0.892 nan 8.310 nan 0.000 0.661 68 D N 1.190 121.597 120.400 0.013 0.000 2.424 68 D HA 0.376 5.018 4.640 0.003 0.000 0.244 68 D C -0.065 176.223 176.300 -0.019 0.000 1.134 68 D CA -0.051 53.952 54.000 0.005 0.000 0.881 68 D CB 0.516 41.328 40.800 0.019 0.000 1.191 68 D HN 0.280 nan 8.370 nan 0.000 0.445 69 L N 4.085 125.296 121.223 -0.021 0.000 2.262 69 L HA 0.324 4.666 4.340 0.003 0.000 0.288 69 L C -1.118 175.725 176.870 -0.044 0.000 1.035 69 L CA -0.280 54.535 54.840 -0.040 0.000 0.820 69 L CB 0.388 42.432 42.059 -0.026 0.000 1.204 69 L HN 0.242 nan 8.230 nan 0.000 0.424 70 L N 4.588 125.761 121.223 -0.083 0.000 2.309 70 L HA 0.564 4.906 4.340 0.003 0.000 0.282 70 L C 0.118 176.946 176.870 -0.069 0.000 1.036 70 L CA -0.468 54.331 54.840 -0.068 0.000 0.806 70 L CB 1.614 43.615 42.059 -0.096 0.000 1.220 70 L HN 0.521 nan 8.230 nan 0.000 0.429 71 T N 3.870 118.405 114.554 -0.033 0.000 2.779 71 T HA 0.584 4.935 4.350 0.003 0.000 0.280 71 T C -0.182 174.505 174.700 -0.021 0.000 0.987 71 T CA -0.271 61.813 62.100 -0.027 0.000 0.966 71 T CB 1.117 69.980 68.868 -0.008 0.000 0.933 71 T HN 0.275 nan 8.240 nan 0.000 0.442 72 I N 3.158 123.712 120.570 -0.027 0.000 2.355 72 I HA 0.320 4.492 4.170 0.003 0.000 0.288 72 I C 0.112 176.199 176.117 -0.050 0.000 0.999 72 I CA -0.581 60.705 61.300 -0.024 0.000 1.163 72 I CB 1.593 39.590 38.000 -0.005 0.000 1.316 72 I HN 0.488 nan 8.210 nan 0.000 0.454 73 T N 4.464 118.967 114.554 -0.086 0.000 2.770 73 T HA 0.425 4.777 4.350 0.003 0.000 0.283 73 T C -0.223 174.369 174.700 -0.180 0.000 0.988 73 T CA -0.552 61.444 62.100 -0.173 0.000 0.957 73 T CB 1.207 69.924 68.868 -0.252 0.000 0.930 73 T HN 0.483 nan 8.240 nan 0.000 0.443 74 S N 3.162 118.756 115.700 -0.177 0.000 2.513 74 S HA 0.702 5.173 4.470 0.003 0.000 0.299 74 S C -0.825 173.688 174.600 -0.144 0.000 1.087 74 S CA -0.925 57.188 58.200 -0.143 0.000 1.012 74 S CB 2.116 65.244 63.200 -0.119 0.000 1.044 74 S HN 0.758 nan 8.310 nan 0.000 0.485 75 Q N 1.615 121.349 119.800 -0.110 0.000 2.320 75 Q HA 0.443 4.785 4.340 0.003 0.000 0.272 75 Q C -1.950 174.025 176.000 -0.042 0.000 1.023 75 Q CA -0.846 54.914 55.803 -0.072 0.000 0.855 75 Q CB 1.415 30.110 28.738 -0.071 0.000 1.367 75 Q HN 0.584 nan 8.270 nan 0.000 0.406 76 L N 3.394 124.607 121.223 -0.016 0.000 2.477 76 L HA 0.103 4.444 4.340 0.003 0.000 0.272 76 L C 0.769 177.647 176.870 0.013 0.000 1.157 76 L CA 1.153 56.005 54.840 0.020 0.000 0.889 76 L CB 0.938 43.023 42.059 0.043 0.000 1.158 76 L HN 0.895 nan 8.230 nan 0.000 0.473 77 Q N 2.695 122.500 119.800 0.009 0.000 2.324 77 Q HA 0.177 4.519 4.340 0.003 0.000 0.207 77 Q C -0.256 175.738 176.000 -0.010 0.000 0.928 77 Q CA 0.662 56.460 55.803 -0.007 0.000 0.890 77 Q CB 0.491 29.217 28.738 -0.020 0.000 1.001 77 Q HN 0.774 nan 8.270 nan 0.000 0.517 78 Q N -0.343 119.446 119.800 -0.017 0.000 2.435 78 Q HA 0.478 4.820 4.340 0.003 0.000 0.282 78 Q C -1.666 174.302 176.000 -0.053 0.000 1.020 78 Q CA -0.463 55.319 55.803 -0.034 0.000 0.820 78 Q CB 2.332 31.039 28.738 -0.052 0.000 1.436 78 Q HN 0.113 nan 8.270 nan 0.000 0.395 79 L N 2.327 123.521 121.223 -0.048 0.000 2.481 79 L HA 0.383 4.725 4.340 0.003 0.000 0.255 79 L C -0.352 176.481 176.870 -0.062 0.000 1.192 79 L CA -0.580 54.225 54.840 -0.058 0.000 0.924 79 L CB 0.758 42.818 42.059 0.002 0.000 1.179 79 L HN 0.539 nan 8.230 nan 0.000 0.491 80 N N 0.805 119.448 118.700 -0.094 0.000 2.290 80 N HA 0.111 4.852 4.740 0.003 0.000 0.269 80 N C 1.219 176.692 175.510 -0.061 0.000 1.295 80 N CA 0.544 53.550 53.050 -0.073 0.000 0.932 80 N CB 0.780 39.217 38.487 -0.084 0.000 1.128 80 N HN 0.573 nan 8.380 nan 0.000 0.532 81 G N -0.661 108.109 108.800 -0.050 0.000 2.813 81 G HA2 -0.080 3.882 3.960 0.003 0.000 0.209 81 G HA3 -0.080 3.882 3.960 0.003 0.000 0.209 81 G C 0.988 175.863 174.900 -0.042 0.000 1.150 81 G CA 0.550 45.627 45.100 -0.038 0.000 0.785 81 G HN 0.314 nan 8.290 nan 0.000 0.535 82 K N -0.501 119.863 120.400 -0.060 0.000 2.562 82 K HA 0.153 4.474 4.320 0.003 0.000 0.218 82 K C 0.307 176.853 176.600 -0.090 0.000 1.374 82 K CA 0.416 56.669 56.287 -0.057 0.000 0.996 82 K CB 1.212 33.684 32.500 -0.047 0.000 1.127 82 K HN 0.367 nan 8.250 nan 0.000 0.603 83 S N -0.994 114.615 115.700 -0.152 0.000 2.615 83 S HA 0.786 5.257 4.470 0.003 0.000 0.269 83 S C -0.302 174.033 174.600 -0.442 0.000 1.161 83 S CA -0.607 57.417 58.200 -0.293 0.000 0.817 83 S CB 2.263 65.315 63.200 -0.248 0.000 1.131 83 S HN 0.075 nan 8.310 nan 0.000 0.467 84 G N -0.262 107.974 108.800 -0.940 0.000 2.605 84 G HA2 0.745 4.707 3.960 0.003 0.000 0.296 84 G HA3 0.745 4.707 3.960 0.003 0.000 0.296 84 G C -1.499 172.931 174.900 -0.783 0.000 1.304 84 G CA -0.998 43.562 45.100 -0.901 0.000 0.941 84 G HN 0.805 nan 8.290 nan 0.000 0.475 85 I N 0.799 121.208 120.570 -0.269 0.000 2.418 85 I HA 0.308 4.479 4.170 0.003 0.000 0.287 85 I C -1.041 175.114 176.117 0.063 0.000 1.008 85 I CA -0.674 60.576 61.300 -0.082 0.000 1.104 85 I CB 2.037 39.988 38.000 -0.082 0.000 1.264 85 I HN 0.238 nan 8.210 nan 0.000 0.438 86 L N 6.116 127.417 121.223 0.129 0.000 2.296 86 L HA 0.492 4.834 4.340 0.003 0.000 0.286 86 L C 0.028 176.890 176.870 -0.013 0.000 1.023 86 L CA 0.262 55.135 54.840 0.055 0.000 0.812 86 L CB 1.732 43.789 42.059 -0.004 0.000 1.223 86 L HN 0.577 nan 8.230 nan 0.000 0.421 87 S N 4.428 120.105 115.700 -0.038 0.000 2.499 87 S HA 0.543 5.015 4.470 0.003 0.000 0.279 87 S C -0.731 173.823 174.600 -0.076 0.000 1.219 87 S CA -0.459 57.706 58.200 -0.057 0.000 1.062 87 S CB 0.539 63.704 63.200 -0.057 0.000 0.978 87 S HN 0.750 nan 8.310 nan 0.000 0.489 88 Q N 2.995 122.749 119.800 -0.077 0.000 2.292 88 Q HA 0.524 4.865 4.340 0.003 0.000 0.270 88 Q C -1.563 174.391 176.000 -0.076 0.000 1.024 88 Q CA -0.780 54.976 55.803 -0.078 0.000 0.768 88 Q CB 2.246 30.946 28.738 -0.063 0.000 1.250 88 Q HN 0.518 nan 8.270 nan 0.000 0.447 89 V N 4.174 124.041 119.914 -0.078 0.000 2.540 89 V HA 0.519 4.641 4.120 0.003 0.000 0.302 89 V C -0.325 175.743 176.094 -0.044 0.000 1.035 89 V CA -0.632 61.627 62.300 -0.069 0.000 0.873 89 V CB 1.823 33.602 31.823 -0.074 0.000 0.992 89 V HN 0.669 nan 8.190 nan 0.000 0.428 90 I N 4.709 125.264 120.570 -0.025 0.000 2.339 90 I HA 0.534 4.705 4.170 0.003 0.000 0.290 90 I C 0.373 176.495 176.117 0.009 0.000 0.994 90 I CA -0.120 61.189 61.300 0.016 0.000 1.191 90 I CB 1.832 39.885 38.000 0.088 0.000 1.343 90 I HN 0.748 nan 8.210 nan 0.000 0.458 91 T N 4.161 118.719 114.554 0.007 0.000 2.924 91 T HA 0.561 4.913 4.350 0.003 0.000 0.291 91 T C -0.520 174.188 174.700 0.012 0.000 1.045 91 T CA -0.882 61.221 62.100 0.006 0.000 1.015 91 T CB 2.244 71.111 68.868 -0.001 0.000 1.103 91 T HN 0.355 nan 8.240 nan 0.000 0.496 92 L N 1.733 122.963 121.223 0.012 0.000 2.289 92 L HA 0.449 4.791 4.340 0.003 0.000 0.285 92 L C -0.071 176.802 176.870 0.004 0.000 1.049 92 L CA -0.682 54.165 54.840 0.011 0.000 0.804 92 L CB 1.242 43.309 42.059 0.014 0.000 1.195 92 L HN 0.750 nan 8.230 nan 0.000 0.428 93 E N 5.592 125.792 120.200 0.000 0.000 2.313 93 E HA 0.253 4.605 4.350 0.003 0.000 0.272 93 E C -1.779 174.822 176.600 0.001 0.000 1.038 93 E CA -1.552 54.848 56.400 -0.000 0.000 0.863 93 E CB 1.189 30.886 29.700 -0.005 0.000 1.060 93 E HN 0.460 nan 8.360 nan 0.000 0.402 94 P HA 0.172 nan 4.420 nan 0.000 0.264 94 P C 0.313 177.614 177.300 0.003 0.000 1.259 94 P CA 0.337 63.438 63.100 0.002 0.000 0.841 94 P CB 0.642 32.343 31.700 0.002 0.000 1.232 95 E N 0.250 120.452 120.200 0.003 0.000 2.358 95 E HA 0.102 4.453 4.350 0.003 0.000 0.195 95 E C 1.079 177.680 176.600 0.003 0.000 1.010 95 E CA 0.680 57.082 56.400 0.003 0.000 0.856 95 E CB -0.378 29.323 29.700 0.003 0.000 0.795 95 E HN 0.275 nan 8.360 nan 0.000 0.504 96 G N 2.018 110.820 108.800 0.004 0.000 2.137 96 G HA2 -0.277 3.685 3.960 0.003 0.000 0.237 96 G HA3 -0.277 3.685 3.960 0.003 0.000 0.237 96 G C -0.174 174.727 174.900 0.001 0.000 1.002 96 G CA -0.071 45.031 45.100 0.004 0.000 0.702 96 G HN 0.170 nan 8.290 nan 0.000 0.515 97 Q N -0.451 119.349 119.800 0.001 0.000 2.361 97 Q HA 0.453 4.795 4.340 0.003 0.000 0.276 97 Q C 0.790 176.787 176.000 -0.004 0.000 1.022 97 Q CA -0.023 55.779 55.803 -0.002 0.000 0.898 97 Q CB 1.319 30.056 28.738 -0.001 0.000 1.246 97 Q HN 0.270 nan 8.270 nan 0.000 0.410 98 V N 4.032 123.940 119.914 -0.011 0.000 2.470 98 V HA -0.023 4.098 4.120 0.003 0.000 0.276 98 V C 0.813 176.896 176.094 -0.019 0.000 1.040 98 V CA 0.078 62.366 62.300 -0.019 0.000 1.008 98 V CB 0.897 32.702 31.823 -0.031 0.000 0.990 98 V HN 0.766 nan 8.190 nan 0.000 0.477 99 V N 4.120 124.028 119.914 -0.010 0.000 2.575 99 V HA 0.414 4.536 4.120 0.003 0.000 0.242 99 V C 0.801 176.852 176.094 -0.072 0.000 1.045 99 V CA 1.487 63.790 62.300 0.004 0.000 1.065 99 V CB 0.375 32.250 31.823 0.086 0.000 0.717 99 V HN 0.976 nan 8.190 nan 0.000 0.467 100 A N 0.251 123.006 122.820 -0.108 0.000 2.608 100 A HA 0.625 4.947 4.320 0.003 0.000 0.292 100 A C -2.147 175.332 177.584 -0.175 0.000 1.066 100 A CA -0.434 51.467 52.037 -0.227 0.000 0.676 100 A CB 1.307 20.050 19.000 -0.429 0.000 1.277 100 A HN 0.327 nan 8.150 nan 0.000 0.413 101 D N 0.266 120.538 120.400 -0.212 0.000 2.934 101 D HA 0.673 5.315 4.640 0.003 0.000 0.230 101 D C -0.569 175.620 176.300 -0.184 0.000 1.204 101 D CA 0.010 53.916 54.000 -0.156 0.000 0.873 101 D CB 2.100 42.830 40.800 -0.116 0.000 1.645 101 D HN 1.192 nan 8.370 nan 0.000 0.502 102 A N 1.946 124.680 122.820 -0.144 0.000 2.515 102 A HA 0.698 5.020 4.320 0.003 0.000 0.296 102 A C -1.397 176.132 177.584 -0.091 0.000 1.094 102 A CA -0.884 51.072 52.037 -0.135 0.000 0.718 102 A CB 1.717 20.633 19.000 -0.141 0.000 1.307 102 A HN 0.552 nan 8.150 nan 0.000 0.408 103 L N 1.402 122.578 121.223 -0.078 0.000 2.325 103 L HA 0.501 4.842 4.340 0.003 0.000 0.281 103 L C -1.408 175.440 176.870 -0.038 0.000 1.004 103 L CA -0.575 54.232 54.840 -0.054 0.000 0.823 103 L CB 1.648 43.675 42.059 -0.053 0.000 1.236 103 L HN 0.547 nan 8.230 nan 0.000 0.415 104 I N 2.380 122.941 120.570 -0.014 0.000 2.328 104 I HA 0.258 4.430 4.170 0.003 0.000 0.287 104 I C 0.295 176.455 176.117 0.071 0.000 1.012 104 I CA 0.087 61.397 61.300 0.017 0.000 1.195 104 I CB 1.745 39.746 38.000 0.003 0.000 1.350 104 I HN 0.449 nan 8.210 nan 0.000 0.464 105 T N 7.435 122.007 114.554 0.030 0.000 2.806 105 T HA 0.646 4.998 4.350 0.003 0.000 0.290 105 T C -0.408 174.319 174.700 0.044 0.000 0.966 105 T CA -0.175 61.907 62.100 -0.031 0.000 1.060 105 T CB 0.287 69.114 68.868 -0.068 0.000 0.927 105 T HN 0.358 nan 8.240 nan 0.000 0.485 106 F N 1.500 121.421 119.950 -0.048 0.000 2.650 106 F HA 0.879 5.408 4.527 0.003 0.000 0.320 106 F C -0.868 174.948 175.800 0.026 0.000 1.091 106 F CA -1.536 56.451 58.000 -0.021 0.000 0.962 106 F CB 0.915 39.870 39.000 -0.075 0.000 1.363 106 F HN 0.452 nan 8.300 nan 0.000 0.482 107 V N -2.102 117.976 119.914 0.274 0.000 3.160 107 V HA 0.669 4.791 4.120 0.003 0.000 0.310 107 V C -1.314 174.980 176.094 0.334 0.000 1.181 107 V CA -1.206 61.199 62.300 0.175 0.000 1.047 107 V CB 1.434 33.297 31.823 0.066 0.000 1.068 107 V HN 1.133 nan 8.190 nan 0.000 0.441 108 C N 2.912 122.332 119.300 0.201 0.000 2.242 108 C HA 0.557 5.019 4.460 0.003 0.000 0.317 108 C C 0.393 175.403 174.990 0.033 0.000 1.087 108 C CA -0.580 58.504 59.018 0.111 0.000 1.535 108 C CB -1.399 26.369 27.740 0.047 0.000 1.893 108 C HN 0.694 nan 8.230 nan 0.000 0.426 109 I N 3.515 124.108 120.570 0.038 0.000 2.494 109 I HA 0.041 4.212 4.170 0.003 0.000 0.289 109 I C -0.012 176.101 176.117 -0.007 0.000 1.106 109 I CA 0.836 62.147 61.300 0.018 0.000 1.369 109 I CB 0.204 38.223 38.000 0.032 0.000 1.410 109 I HN 0.551 nan 8.210 nan 0.000 0.523 110 D N 8.452 128.844 120.400 -0.013 0.000 2.352 110 D HA 0.115 4.757 4.640 0.003 0.000 0.245 110 D C 1.028 177.323 176.300 -0.008 0.000 1.224 110 D CA -0.214 53.774 54.000 -0.020 0.000 0.879 110 D CB 1.693 42.479 40.800 -0.023 0.000 1.057 110 D HN 0.498 nan 8.370 nan 0.000 0.491 111 L N 1.963 123.182 121.223 -0.006 0.000 2.784 111 L HA -0.120 4.222 4.340 0.003 0.000 0.247 111 L C 1.858 178.726 176.870 -0.003 0.000 1.162 111 L CA 0.760 55.599 54.840 -0.001 0.000 0.881 111 L CB -0.400 41.660 42.059 0.002 0.000 1.032 111 L HN 0.125 nan 8.230 nan 0.000 0.446 112 K N -0.492 119.904 120.400 -0.006 0.000 2.242 112 K HA 0.025 4.347 4.320 0.003 0.000 0.200 112 K C 1.669 178.265 176.600 -0.006 0.000 1.050 112 K CA 1.378 57.661 56.287 -0.007 0.000 0.981 112 K CB 0.249 32.743 32.500 -0.010 0.000 0.795 112 K HN 0.337 nan 8.250 nan 0.000 0.477 113 T N -3.308 111.243 114.554 -0.005 0.000 3.087 113 T HA 0.076 4.428 4.350 0.003 0.000 0.283 113 T C 0.612 175.312 174.700 -0.001 0.000 0.956 113 T CA -0.139 61.959 62.100 -0.003 0.000 0.894 113 T CB 0.578 69.443 68.868 -0.005 0.000 1.160 113 T HN 0.011 nan 8.240 nan 0.000 0.532 114 Q N 0.575 120.375 119.800 0.001 0.000 2.305 114 Q HA -0.196 4.146 4.340 0.003 0.000 0.203 114 Q C -0.234 175.770 176.000 0.006 0.000 0.663 114 Q CA 1.626 57.432 55.803 0.005 0.000 1.389 114 Q CB -1.763 26.979 28.738 0.007 0.000 1.566 114 Q HN 0.777 nan 8.270 nan 0.000 0.755 115 K N -0.851 119.550 120.400 0.002 0.000 2.267 115 K HA 0.801 5.122 4.320 0.003 0.000 0.236 115 K C -0.517 176.083 176.600 0.001 0.000 1.030 115 K CA -0.381 55.907 56.287 0.002 0.000 0.930 115 K CB 1.108 33.608 32.500 -0.001 0.000 1.182 115 K HN 0.152 nan 8.250 nan 0.000 0.474 116 A N 1.393 124.214 122.820 0.001 0.000 2.301 116 A HA 0.337 4.659 4.320 0.003 0.000 0.298 116 A C -0.634 176.945 177.584 -0.009 0.000 1.185 116 A CA -0.525 51.513 52.037 0.001 0.000 0.830 116 A CB 0.147 19.151 19.000 0.006 0.000 1.112 116 A HN 0.668 nan 8.150 nan 0.000 0.508 117 L N 2.960 124.174 121.223 -0.016 0.000 2.305 117 L HA 0.542 4.884 4.340 0.003 0.000 0.281 117 L C 0.886 177.742 176.870 -0.022 0.000 1.085 117 L CA -0.623 54.203 54.840 -0.023 0.000 0.813 117 L CB 1.034 43.071 42.059 -0.037 0.000 1.157 117 L HN 0.854 nan 8.230 nan 0.000 0.436 118 A N 5.637 128.444 122.820 -0.021 0.000 2.563 118 A HA -0.001 4.320 4.320 0.003 0.000 0.256 118 A C 1.246 178.818 177.584 -0.021 0.000 1.056 118 A CA 0.057 52.081 52.037 -0.021 0.000 0.775 118 A CB -0.146 18.843 19.000 -0.018 0.000 0.973 118 A HN 0.972 nan 8.150 nan 0.000 0.516 119 L N 1.769 122.982 121.223 -0.016 0.000 2.089 119 L HA -0.267 4.075 4.340 0.003 0.000 0.213 119 L C 2.523 179.389 176.870 -0.008 0.000 1.079 119 L CA 2.201 57.037 54.840 -0.006 0.000 0.758 119 L CB -0.505 41.556 42.059 0.003 0.000 0.891 119 L HN 0.988 nan 8.230 nan 0.000 0.433 120 E N 0.315 120.509 120.200 -0.009 0.000 2.160 120 E HA -0.153 4.199 4.350 0.003 0.000 0.195 120 E C 1.698 178.294 176.600 -0.007 0.000 0.991 120 E CA 0.893 57.291 56.400 -0.005 0.000 0.810 120 E CB -0.028 29.668 29.700 -0.006 0.000 0.742 120 E HN 0.483 nan 8.360 nan 0.000 0.466 121 G N 0.773 109.563 108.800 -0.015 0.000 2.519 121 G HA2 -0.193 3.769 3.960 0.003 0.000 0.161 121 G HA3 -0.193 3.769 3.960 0.003 0.000 0.161 121 G C 0.362 175.244 174.900 -0.031 0.000 1.671 121 G CA 0.033 45.121 45.100 -0.019 0.000 1.028 121 G HN 0.288 nan 8.290 nan 0.000 0.486 122 E N 0.160 120.330 120.200 -0.050 0.000 2.301 122 E HA 0.204 4.556 4.350 0.003 0.000 0.195 122 E C 1.316 177.815 176.600 -0.168 0.000 1.171 122 E CA -0.186 56.163 56.400 -0.085 0.000 1.142 122 E CB -0.023 29.632 29.700 -0.075 0.000 1.218 122 E HN 0.273 nan 8.360 nan 0.000 0.448 123 L N -0.698 120.450 121.223 -0.126 0.000 2.730 123 L HA 0.129 4.470 4.340 0.003 0.000 0.236 123 L C 2.134 178.955 176.870 -0.082 0.000 1.061 123 L CA -0.349 54.400 54.840 -0.153 0.000 0.898 123 L CB 0.039 42.043 42.059 -0.091 0.000 1.270 123 L HN 0.022 nan 8.230 nan 0.000 0.500 124 R N 1.486 121.971 120.500 -0.025 0.000 2.133 124 R HA -0.243 4.098 4.340 0.003 0.000 0.245 124 R C 1.825 178.158 176.300 0.054 0.000 1.137 124 R CA 1.907 58.022 56.100 0.025 0.000 0.947 124 R CB -0.722 29.595 30.300 0.029 0.000 0.865 124 R HN 0.490 nan 8.270 nan 0.000 0.437 125 E N 0.658 120.891 120.200 0.055 0.000 2.200 125 E HA -0.305 4.046 4.350 0.003 0.000 0.211 125 E C 1.958 178.738 176.600 0.300 0.000 1.048 125 E CA 2.312 58.827 56.400 0.191 0.000 0.851 125 E CB -0.288 29.549 29.700 0.228 0.000 0.747 125 E HN 0.580 nan 8.360 nan 0.000 0.462 126 K N 1.076 121.558 120.400 0.137 0.000 2.007 126 K HA -0.094 4.228 4.320 0.003 0.000 0.206 126 K C 2.210 178.922 176.600 0.186 0.000 1.047 126 K CA 1.250 57.664 56.287 0.213 0.000 0.937 126 K CB -0.403 32.112 32.500 0.025 0.000 0.718 126 K HN 0.104 nan 8.250 nan 0.000 0.438 127 L N 1.327 122.637 121.223 0.145 0.000 2.191 127 L HA -0.089 4.253 4.340 0.003 0.000 0.212 127 L C 2.363 179.301 176.870 0.115 0.000 1.103 127 L CA 0.843 55.771 54.840 0.147 0.000 0.769 127 L CB -0.541 41.613 42.059 0.158 0.000 0.908 127 L HN 0.234 nan 8.230 nan 0.000 0.438 128 E N 0.885 121.153 120.200 0.112 0.000 2.153 128 E HA -0.145 4.207 4.350 0.003 0.000 0.194 128 E C 0.834 177.487 176.600 0.088 0.000 0.988 128 E CA 0.826 57.282 56.400 0.092 0.000 0.811 128 E CB -0.134 29.624 29.700 0.096 0.000 0.746 128 E HN 0.718 nan 8.360 nan 0.000 0.466 132 K N 0.000 120.413 120.400 0.021 0.000 2.780 132 K HA 0.000 4.322 4.320 0.003 0.000 0.191 132 K CA 0.000 56.305 56.287 0.030 0.000 0.838 132 K CB 0.000 32.516 32.500 0.027 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543