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 3ias_1_Q DATA FIRST_RESID 3 DATA SEQUENCE ASSERELYEA WVELLSWMRE YAQAKGVRFE KEADFPDFIY RMERPYDLPT DATA SEQUENCE TIMTASLSDG LGEPFLLADV SPRHAKLKRI GLRLPRAHIH LHAHYEPGKG DATA SEQUENCE LVTGKIPLTK ERFFALADRA REALAFA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.614 177.584 0.050 0.000 1.274 3 A CA 0.000 52.067 52.037 0.049 0.000 0.836 3 A CB 0.000 19.034 19.000 0.056 0.000 0.831 4 S N 0.298 116.030 115.700 0.054 0.000 2.556 4 S HA 0.095 4.565 4.470 -0.000 0.000 0.216 4 S C 1.488 176.129 174.600 0.068 0.000 0.970 4 S CA 1.313 59.542 58.200 0.049 0.000 0.912 4 S CB -0.468 62.756 63.200 0.040 0.000 0.790 4 S HN 1.771 nan 8.310 nan 0.000 0.504 5 S N 1.683 117.444 115.700 0.103 0.000 2.419 5 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 5 S C 1.610 176.259 174.600 0.081 0.000 1.016 5 S CA 0.843 59.146 58.200 0.171 0.000 0.974 5 S CB -0.586 62.755 63.200 0.235 0.000 0.786 5 S HN 0.652 nan 8.310 nan 0.000 0.492 6 E N 1.380 121.619 120.200 0.064 0.000 2.049 6 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 6 E C 2.385 179.038 176.600 0.089 0.000 1.007 6 E CA 1.150 57.581 56.400 0.052 0.000 0.809 6 E CB -0.217 29.541 29.700 0.097 0.000 0.749 6 E HN 0.521 nan 8.360 nan 0.000 0.450 7 R N 0.841 121.390 120.500 0.081 0.000 2.091 7 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 7 R C 2.103 178.406 176.300 0.005 0.000 1.136 7 R CA 1.685 57.829 56.100 0.074 0.000 0.959 7 R CB -0.048 30.263 30.300 0.019 0.000 0.856 7 R HN 0.019 nan 8.270 nan 0.000 0.437 8 E N 0.340 120.479 120.200 -0.102 0.000 2.150 8 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 8 E C 1.781 178.096 176.600 -0.474 0.000 0.985 8 E CA 0.692 56.911 56.400 -0.303 0.000 0.814 8 E CB -0.149 29.308 29.700 -0.406 0.000 0.752 8 E HN 0.256 nan 8.360 nan 0.000 0.466 9 L N -0.310 120.670 121.223 -0.405 0.000 1.994 9 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 9 L C 1.722 178.434 176.870 -0.263 0.000 1.071 9 L CA 1.886 56.495 54.840 -0.384 0.000 0.745 9 L CB -1.012 40.830 42.059 -0.361 0.000 0.892 9 L HN 0.184 nan 8.230 nan 0.000 0.431 10 Y N 0.508 120.770 120.300 -0.064 0.000 2.207 10 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 10 Y C 2.771 178.691 175.900 0.033 0.000 1.156 10 Y CA 1.845 59.966 58.100 0.034 0.000 1.182 10 Y CB -0.658 37.785 38.460 -0.028 0.000 0.979 10 Y HN 0.434 nan 8.280 nan 0.000 0.521 11 E N 0.094 120.332 120.200 0.064 0.000 2.085 11 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 11 E C 2.311 178.858 176.600 -0.089 0.000 0.994 11 E CA 1.185 57.570 56.400 -0.024 0.000 0.801 11 E CB -0.205 29.452 29.700 -0.071 0.000 0.743 11 E HN 0.434 nan 8.360 nan 0.000 0.453 12 A N 1.507 124.246 122.820 -0.135 0.000 1.929 12 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 12 A C 2.006 179.471 177.584 -0.197 0.000 1.176 12 A CA 1.031 52.957 52.037 -0.185 0.000 0.628 12 A CB -1.164 17.728 19.000 -0.179 0.000 0.816 12 A HN 0.753 nan 8.150 nan 0.000 0.444 13 W N 0.864 122.027 121.300 -0.227 0.000 2.374 13 W HA -0.149 4.511 4.660 0.000 0.000 0.288 13 W C 1.388 177.797 176.519 -0.183 0.000 1.218 13 W CA 1.850 59.084 57.345 -0.185 0.000 1.245 13 W CB -0.180 29.238 29.460 -0.070 0.000 1.126 13 W HN 0.177 nan 8.180 nan 0.000 0.545 14 V N 1.364 121.105 119.914 -0.288 0.000 2.343 14 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 14 V C 2.357 178.147 176.094 -0.505 0.000 1.051 14 V CA 2.523 64.593 62.300 -0.383 0.000 1.036 14 V CB -0.966 30.755 31.823 -0.169 0.000 0.654 14 V HN 0.056 nan 8.190 nan 0.000 0.451 15 E N 0.206 120.097 120.200 -0.514 0.000 2.031 15 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 15 E C 2.102 177.958 176.600 -1.240 0.000 0.994 15 E CA 1.096 57.059 56.400 -0.729 0.000 0.800 15 E CB -0.634 28.677 29.700 -0.650 0.000 0.752 15 E HN 0.309 nan 8.360 nan 0.000 0.447 16 L N 0.520 120.997 121.223 -1.244 0.000 2.137 16 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 16 L C 2.100 178.423 176.870 -0.911 0.000 1.085 16 L CA 1.676 55.788 54.840 -1.213 0.000 0.760 16 L CB -0.774 40.879 42.059 -0.677 0.000 0.893 16 L HN 0.304 nan 8.230 nan 0.000 0.434 17 L N -0.971 119.727 121.223 -0.876 0.000 2.072 17 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 17 L C 2.750 179.322 176.870 -0.495 0.000 1.079 17 L CA 1.316 55.762 54.840 -0.657 0.000 0.752 17 L CB -0.553 41.079 42.059 -0.711 0.000 0.906 17 L HN 0.259 nan 8.230 nan 0.000 0.436 18 S N -0.766 114.654 115.700 -0.468 0.000 2.383 18 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 18 S C 1.805 176.370 174.600 -0.059 0.000 1.030 18 S CA 1.238 59.278 58.200 -0.266 0.000 1.002 18 S CB -0.269 62.814 63.200 -0.195 0.000 0.829 18 S HN 0.412 nan 8.310 nan 0.000 0.467 19 W N 1.288 122.443 121.300 -0.242 0.000 2.381 19 W HA 0.100 4.760 4.660 -0.000 0.000 0.301 19 W C 2.445 178.837 176.519 -0.211 0.000 1.205 19 W CA 0.217 57.472 57.345 -0.149 0.000 1.285 19 W CB -1.430 27.837 29.460 -0.321 0.000 1.133 19 W HN 0.381 nan 8.180 nan 0.000 0.521 20 M N -0.142 119.396 119.600 -0.103 0.000 2.086 20 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 20 M C 2.240 178.481 176.300 -0.098 0.000 1.067 20 M CA 1.694 56.986 55.300 -0.013 0.000 1.116 20 M CB -0.635 32.012 32.600 0.078 0.000 1.348 20 M HN -0.106 nan 8.290 nan 0.000 0.407 21 R N -0.180 120.062 120.500 -0.429 0.000 2.120 21 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 21 R C 2.066 178.287 176.300 -0.130 0.000 1.123 21 R CA 1.353 57.135 56.100 -0.531 0.000 0.975 21 R CB -0.327 29.594 30.300 -0.631 0.000 0.866 21 R HN 0.515 nan 8.270 nan 0.000 0.446 22 E N 0.182 120.389 120.200 0.011 0.000 2.015 22 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 22 E C 1.779 178.511 176.600 0.221 0.000 0.991 22 E CA 1.113 57.605 56.400 0.153 0.000 0.802 22 E CB -0.228 29.653 29.700 0.301 0.000 0.759 22 E HN 0.282 nan 8.360 nan 0.000 0.447 23 Y N 0.846 121.215 120.300 0.115 0.000 2.256 23 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 23 Y C 1.902 177.862 175.900 0.099 0.000 1.155 23 Y CA 1.639 59.780 58.100 0.067 0.000 1.203 23 Y CB -0.493 37.792 38.460 -0.292 0.000 0.980 23 Y HN 0.186 nan 8.280 nan 0.000 0.530 24 A N 0.153 123.137 122.820 0.274 0.000 1.845 24 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 24 A C 2.257 179.905 177.584 0.108 0.000 1.195 24 A CA 1.878 54.058 52.037 0.239 0.000 0.616 24 A CB -0.994 18.149 19.000 0.238 0.000 0.832 24 A HN 0.541 nan 8.150 nan 0.000 0.443 25 Q N -0.312 119.528 119.800 0.066 0.000 2.230 25 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 25 Q C 2.110 178.117 176.000 0.011 0.000 0.963 25 Q CA 1.365 57.190 55.803 0.038 0.000 0.866 25 Q CB -0.316 28.436 28.738 0.024 0.000 0.931 25 Q HN 0.565 nan 8.270 nan 0.000 0.452 26 A N 1.710 124.528 122.820 -0.003 0.000 1.835 26 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 26 A C 1.828 179.355 177.584 -0.096 0.000 1.199 26 A CA 1.428 53.443 52.037 -0.037 0.000 0.615 26 A CB -0.285 18.711 19.000 -0.007 0.000 0.838 26 A HN 0.227 nan 8.150 nan 0.000 0.444 27 K N -0.393 119.877 120.400 -0.218 0.000 2.505 27 K HA 0.172 4.492 4.320 -0.000 0.000 0.192 27 K C 0.709 177.266 176.600 -0.072 0.000 1.025 27 K CA 0.653 56.817 56.287 -0.205 0.000 1.086 27 K CB -0.534 31.714 32.500 -0.420 0.000 0.840 27 K HN 0.876 nan 8.250 nan 0.000 0.514 28 G N 1.614 110.401 108.800 -0.023 0.000 2.351 28 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.297 28 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.297 28 G C -0.454 174.489 174.900 0.072 0.000 1.054 28 G CA 0.341 45.456 45.100 0.026 0.000 1.123 28 G HN 0.237 nan 8.290 nan 0.000 0.512 29 V N 1.082 121.069 119.914 0.121 0.000 2.969 29 V HA 0.667 4.787 4.120 -0.000 0.000 0.304 29 V C 0.100 176.318 176.094 0.208 0.000 1.192 29 V CA -1.406 61.015 62.300 0.202 0.000 0.962 29 V CB 1.852 33.878 31.823 0.339 0.000 1.045 29 V HN 0.489 nan 8.190 nan 0.000 0.428 30 R N 3.594 124.198 120.500 0.174 0.000 2.449 30 R HA 0.214 4.554 4.340 -0.000 0.000 0.296 30 R C -0.771 175.613 176.300 0.140 0.000 1.047 30 R CA 0.113 56.292 56.100 0.132 0.000 1.018 30 R CB 0.521 30.865 30.300 0.073 0.000 0.962 30 R HN 0.608 nan 8.270 nan 0.000 0.428 31 F N 1.724 121.687 119.950 0.022 0.000 2.399 31 F HA 0.285 4.812 4.527 -0.000 0.000 0.334 31 F C -0.050 175.739 175.800 -0.019 0.000 1.097 31 F CA -0.420 57.577 58.000 -0.005 0.000 1.076 31 F CB 1.206 40.212 39.000 0.009 0.000 1.162 31 F HN 0.446 nan 8.300 nan 0.000 0.495 32 E N 5.485 125.156 120.200 -0.882 0.000 2.291 32 E HA 0.161 4.511 4.350 -0.000 0.000 0.276 32 E C -1.536 174.612 176.600 -0.753 0.000 0.896 32 E CA -0.974 55.070 56.400 -0.593 0.000 0.774 32 E CB 1.412 30.937 29.700 -0.292 0.000 1.227 32 E HN 0.673 nan 8.360 nan 0.000 0.413 33 K N 3.674 123.807 120.400 -0.445 0.000 2.378 33 K HA 0.025 4.345 4.320 -0.000 0.000 0.288 33 K C 0.255 176.755 176.600 -0.166 0.000 1.057 33 K CA 0.174 56.317 56.287 -0.240 0.000 0.971 33 K CB 0.853 33.320 32.500 -0.053 0.000 0.975 33 K HN 0.484 nan 8.250 nan 0.000 0.475 34 E N 2.994 123.106 120.200 -0.146 0.000 2.122 34 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 34 E C -0.657 175.902 176.600 -0.068 0.000 0.977 34 E CA 0.906 57.240 56.400 -0.109 0.000 0.820 34 E CB 0.517 30.154 29.700 -0.106 0.000 0.770 34 E HN 0.686 nan 8.360 nan 0.000 0.462 35 A N -0.039 122.749 122.820 -0.052 0.000 2.594 35 A HA 0.477 4.797 4.320 -0.000 0.000 0.296 35 A C -1.657 175.910 177.584 -0.028 0.000 1.056 35 A CA -0.880 51.132 52.037 -0.041 0.000 0.693 35 A CB 0.954 19.921 19.000 -0.055 0.000 1.278 35 A HN 0.027 nan 8.150 nan 0.000 0.408 36 D N 0.265 120.662 120.400 -0.005 0.000 2.277 36 D HA 0.603 5.243 4.640 -0.000 0.000 0.250 36 D C -0.432 175.913 176.300 0.076 0.000 1.032 36 D CA 0.036 54.068 54.000 0.053 0.000 0.947 36 D CB 0.448 41.267 40.800 0.031 0.000 1.159 36 D HN 0.339 nan 8.370 nan 0.000 0.460 37 F N 1.544 121.507 119.950 0.023 0.000 2.593 37 F HA 0.064 4.591 4.527 -0.000 0.000 0.393 37 F C -1.196 174.662 175.800 0.096 0.000 1.037 37 F CA -1.139 56.909 58.000 0.080 0.000 1.195 37 F CB 0.174 39.268 39.000 0.157 0.000 1.034 37 F HN 0.369 nan 8.300 nan 0.000 0.552 38 P HA -0.189 nan 4.420 nan 0.000 0.215 38 P C 0.804 178.241 177.300 0.229 0.000 1.153 38 P CA 1.573 64.760 63.100 0.144 0.000 0.853 38 P CB -0.064 31.770 31.700 0.222 0.000 0.788 39 D N -2.405 118.205 120.400 0.349 0.000 2.379 39 D HA -0.140 4.500 4.640 -0.000 0.000 0.243 39 D C 1.182 177.725 176.300 0.404 0.000 1.088 39 D CA 0.322 54.545 54.000 0.372 0.000 0.925 39 D CB -0.938 40.120 40.800 0.431 0.000 0.888 39 D HN 0.215 nan 8.370 nan 0.000 0.529 40 F N -0.047 120.010 119.950 0.178 0.000 2.537 40 F HA 0.296 4.823 4.527 -0.000 0.000 0.275 40 F C 1.742 177.467 175.800 -0.124 0.000 0.947 40 F CA -0.181 57.813 58.000 -0.010 0.000 1.238 40 F CB -0.004 38.876 39.000 -0.199 0.000 1.071 40 F HN -0.139 nan 8.300 nan 0.000 0.749 41 I N 0.352 120.920 120.570 -0.003 0.000 2.113 41 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 41 I C 1.342 177.217 176.117 -0.403 0.000 1.064 41 I CA 1.879 62.998 61.300 -0.301 0.000 1.320 41 I CB -0.559 37.088 38.000 -0.587 0.000 1.028 41 I HN 0.215 nan 8.210 nan 0.000 0.406 42 Y N 0.716 121.010 120.300 -0.011 0.000 2.470 42 Y HA 0.166 4.716 4.550 -0.000 0.000 0.284 42 Y C 1.203 177.075 175.900 -0.046 0.000 1.188 42 Y CA -0.543 57.541 58.100 -0.026 0.000 1.269 42 Y CB -0.606 37.860 38.460 0.010 0.000 1.094 42 Y HN 0.103 nan 8.280 nan 0.000 0.518 43 R N 0.813 121.303 120.500 -0.017 0.000 2.491 43 R HA 0.219 4.559 4.340 -0.000 0.000 0.283 43 R C -0.448 175.795 176.300 -0.094 0.000 1.072 43 R CA 0.323 56.403 56.100 -0.034 0.000 1.048 43 R CB 0.681 30.941 30.300 -0.066 0.000 0.983 43 R HN 0.349 nan 8.270 nan 0.000 0.450 44 M N 2.200 121.776 119.600 -0.040 0.000 2.799 44 M HA 0.069 4.549 4.480 -0.000 0.000 0.147 44 M C 1.742 178.011 176.300 -0.051 0.000 1.552 44 M CA 0.118 55.390 55.300 -0.047 0.000 1.501 44 M CB -0.171 32.421 32.600 -0.014 0.000 0.757 44 M HN 0.692 nan 8.290 nan 0.000 0.515 45 E N 0.982 121.167 120.200 -0.025 0.000 2.299 45 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 45 E C 0.295 176.889 176.600 -0.009 0.000 0.998 45 E CA 0.316 56.704 56.400 -0.020 0.000 0.851 45 E CB -0.241 29.453 29.700 -0.011 0.000 0.795 45 E HN 0.348 nan 8.360 nan 0.000 0.492 46 R N 2.531 123.032 120.500 0.001 0.000 2.758 46 R HA 0.077 4.417 4.340 -0.000 0.000 0.263 46 R C -1.865 174.456 176.300 0.034 0.000 1.010 46 R CA -0.627 55.488 56.100 0.025 0.000 1.114 46 R CB -0.103 30.226 30.300 0.048 0.000 0.985 46 R HN 0.207 nan 8.270 nan 0.000 0.439 47 P HA 0.103 nan 4.420 nan 0.000 0.278 47 P C -1.583 175.791 177.300 0.123 0.000 1.266 47 P CA -0.134 63.002 63.100 0.060 0.000 0.807 47 P CB 0.753 32.471 31.700 0.030 0.000 1.094 48 Y N 0.779 121.059 120.300 -0.033 0.000 2.333 48 Y HA 0.223 4.773 4.550 -0.000 0.000 0.319 48 Y C -1.172 174.703 175.900 -0.041 0.000 1.200 48 Y CA -0.702 57.377 58.100 -0.036 0.000 1.084 48 Y CB 1.289 39.762 38.460 0.022 0.000 1.268 48 Y HN 0.344 nan 8.280 nan 0.000 0.422 49 D N 4.866 125.175 120.400 -0.152 0.000 2.837 49 D HA 0.160 4.800 4.640 -0.000 0.000 0.340 49 D C -0.985 175.182 176.300 -0.222 0.000 1.451 49 D CA -0.126 53.820 54.000 -0.090 0.000 0.798 49 D CB 0.332 41.081 40.800 -0.085 0.000 1.169 49 D HN 0.249 nan 8.370 nan 0.000 0.449 50 L N 1.366 122.348 121.223 -0.402 0.000 2.357 50 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 50 L C -1.340 175.468 176.870 -0.103 0.000 1.080 50 L CA -2.093 52.483 54.840 -0.440 0.000 0.803 50 L CB 1.418 42.925 42.059 -0.920 0.000 1.174 50 L HN -0.273 nan 8.230 nan 0.000 0.443 51 P HA -0.025 nan 4.420 nan 0.000 0.218 51 P C -0.599 176.703 177.300 0.002 0.000 1.148 51 P CA 1.064 64.154 63.100 -0.017 0.000 0.822 51 P CB 0.227 31.930 31.700 0.005 0.000 0.784 52 T N -4.721 109.840 114.554 0.012 0.000 2.812 52 T HA 0.351 4.701 4.350 -0.000 0.000 0.294 52 T C 0.737 175.394 174.700 -0.072 0.000 1.159 52 T CA -0.339 61.761 62.100 -0.001 0.000 1.008 52 T CB 1.393 70.314 68.868 0.088 0.000 1.289 52 T HN -0.122 nan 8.240 nan 0.000 0.514 53 T N -1.235 113.226 114.554 -0.155 0.000 3.037 53 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 53 T C 0.954 175.810 174.700 0.259 0.000 1.073 53 T CA -0.250 61.694 62.100 -0.259 0.000 1.091 53 T CB -0.182 68.279 68.868 -0.678 0.000 0.935 53 T HN 0.689 nan 8.240 nan 0.000 0.488 54 I N 1.539 122.287 120.570 0.296 0.000 2.471 54 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 54 I C 0.879 177.373 176.117 0.628 0.000 1.079 54 I CA -0.496 61.022 61.300 0.363 0.000 1.398 54 I CB 1.236 39.389 38.000 0.254 0.000 1.403 54 I HN 0.194 nan 8.210 nan 0.000 0.530 55 M N 5.816 125.548 119.600 0.221 0.000 2.669 55 M HA 0.237 4.717 4.480 -0.000 0.000 0.248 55 M C -0.476 175.737 176.300 -0.146 0.000 1.382 55 M CA 0.499 55.619 55.300 -0.300 0.000 1.158 55 M CB 0.808 32.733 32.600 -1.126 0.000 1.371 55 M HN 0.564 nan 8.290 nan 0.000 0.540 56 T N 1.622 116.170 114.554 -0.010 0.000 2.812 56 T HA 0.808 5.158 4.350 -0.000 0.000 0.282 56 T C -0.959 173.782 174.700 0.069 0.000 0.990 56 T CA -0.645 61.469 62.100 0.024 0.000 0.960 56 T CB 1.742 70.568 68.868 -0.070 0.000 0.948 56 T HN 0.333 nan 8.240 nan 0.000 0.438 57 A N 2.299 125.184 122.820 0.110 0.000 2.515 57 A HA 0.972 5.292 4.320 -0.000 0.000 0.296 57 A C -0.372 177.140 177.584 -0.120 0.000 1.094 57 A CA -0.893 51.102 52.037 -0.070 0.000 0.718 57 A CB 1.709 20.713 19.000 0.005 0.000 1.307 57 A HN 1.062 nan 8.150 nan 0.000 0.408 58 S N 0.166 115.680 115.700 -0.310 0.000 2.541 58 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 58 S C -1.294 173.119 174.600 -0.313 0.000 1.133 58 S CA -0.612 57.430 58.200 -0.263 0.000 0.876 58 S CB 0.999 64.051 63.200 -0.246 0.000 1.105 58 S HN 0.725 nan 8.310 nan 0.000 0.470 59 L N 3.057 124.074 121.223 -0.344 0.000 2.287 59 L HA 0.465 4.805 4.340 -0.000 0.000 0.280 59 L C 0.112 176.471 176.870 -0.852 0.000 1.055 59 L CA -0.321 54.266 54.840 -0.421 0.000 0.863 59 L CB 1.110 42.938 42.059 -0.387 0.000 1.245 59 L HN 0.695 nan 8.230 nan 0.000 0.432 60 S N 0.743 116.195 115.700 -0.413 0.000 2.693 60 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 60 S C -0.249 174.392 174.600 0.068 0.000 1.192 60 S CA -0.906 57.133 58.200 -0.269 0.000 0.994 60 S CB 1.657 64.774 63.200 -0.138 0.000 1.012 60 S HN 0.698 nan 8.310 nan 0.000 0.550 61 D N -0.125 120.419 120.400 0.240 0.000 2.481 61 D HA 0.395 5.035 4.640 -0.000 0.000 0.283 61 D C 1.579 177.983 176.300 0.174 0.000 1.192 61 D CA -0.177 54.029 54.000 0.342 0.000 1.100 61 D CB -0.834 40.188 40.800 0.371 0.000 1.166 61 D HN 0.471 nan 8.370 nan 0.000 0.584 62 G N -0.877 108.013 108.800 0.151 0.000 2.421 62 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 62 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 62 G C 1.293 176.232 174.900 0.065 0.000 1.171 62 G CA 0.556 45.715 45.100 0.098 0.000 0.775 62 G HN 0.296 nan 8.290 nan 0.000 0.543 63 L N 0.803 122.062 121.223 0.059 0.000 2.552 63 L HA 0.289 4.629 4.340 -0.000 0.000 0.227 63 L C 2.304 179.160 176.870 -0.023 0.000 1.146 63 L CA 0.870 55.716 54.840 0.010 0.000 0.858 63 L CB -0.523 41.527 42.059 -0.015 0.000 0.969 63 L HN 0.504 nan 8.230 nan 0.000 0.451 64 G N -1.777 107.018 108.800 -0.008 0.000 2.232 64 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 64 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 64 G C 0.410 175.268 174.900 -0.071 0.000 0.996 64 G CA -0.299 44.779 45.100 -0.037 0.000 0.626 64 G HN 0.299 nan 8.290 nan 0.000 0.509 65 E N 2.310 122.451 120.200 -0.098 0.000 2.415 65 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 65 E C -2.209 174.359 176.600 -0.053 0.000 1.016 65 E CA -1.099 55.213 56.400 -0.148 0.000 0.924 65 E CB 0.888 30.360 29.700 -0.379 0.000 0.961 65 E HN 0.282 nan 8.360 nan 0.000 0.459 66 P HA 0.022 nan 4.420 nan 0.000 0.272 66 P C -0.003 177.263 177.300 -0.058 0.000 1.223 66 P CA 0.035 63.024 63.100 -0.185 0.000 0.784 66 P CB 0.254 31.850 31.700 -0.173 0.000 0.923 67 F N -0.149 119.802 119.950 0.001 0.000 2.831 67 F HA 0.459 4.986 4.527 -0.000 0.000 0.334 67 F C -0.267 175.506 175.800 -0.046 0.000 1.071 67 F CA -0.225 57.776 58.000 0.000 0.000 1.172 67 F CB 0.375 39.391 39.000 0.027 0.000 1.054 67 F HN 0.057 nan 8.300 nan 0.000 0.572 68 L N 2.787 123.845 121.223 -0.276 0.000 2.401 68 L HA 0.664 5.003 4.340 -0.000 0.000 0.266 68 L C -1.808 174.973 176.870 -0.149 0.000 0.991 68 L CA -0.729 54.018 54.840 -0.156 0.000 0.818 68 L CB 2.389 44.341 42.059 -0.178 0.000 1.321 68 L HN 0.201 nan 8.230 nan 0.000 0.413 69 L N 3.942 125.132 121.223 -0.055 0.000 2.482 69 L HA 0.688 5.028 4.340 -0.000 0.000 0.269 69 L C -0.625 176.280 176.870 0.058 0.000 0.967 69 L CA -0.349 54.479 54.840 -0.020 0.000 0.851 69 L CB 1.964 44.006 42.059 -0.028 0.000 1.242 69 L HN 0.773 nan 8.230 nan 0.000 0.404 70 A N 3.035 125.932 122.820 0.128 0.000 2.386 70 A HA 0.876 5.196 4.320 -0.000 0.000 0.311 70 A C -1.571 176.197 177.584 0.308 0.000 1.068 70 A CA -0.465 51.725 52.037 0.255 0.000 0.743 70 A CB 1.510 20.736 19.000 0.376 0.000 1.258 70 A HN 0.687 nan 8.150 nan 0.000 0.429 71 D N 0.167 120.628 120.400 0.103 0.000 2.654 71 D HA 0.457 5.097 4.640 -0.000 0.000 0.231 71 D C -1.647 174.217 176.300 -0.726 0.000 1.239 71 D CA -0.341 53.464 54.000 -0.324 0.000 0.790 71 D CB 1.501 42.164 40.800 -0.228 0.000 1.480 71 D HN 0.722 nan 8.370 nan 0.000 0.442 72 V N 0.275 119.467 119.914 -1.204 0.000 2.919 72 V HA 0.627 4.747 4.120 -0.000 0.000 0.316 72 V C -0.368 175.410 176.094 -0.527 0.000 1.077 72 V CA -0.407 61.358 62.300 -0.891 0.000 0.977 72 V CB 1.911 33.018 31.823 -1.194 0.000 1.039 72 V HN 0.791 nan 8.190 nan 0.000 0.441 73 S N 6.577 122.093 115.700 -0.306 0.000 2.548 73 S HA 0.444 4.914 4.470 -0.000 0.000 0.277 73 S C -2.606 172.055 174.600 0.102 0.000 1.315 73 S CA -1.039 57.080 58.200 -0.134 0.000 1.050 73 S CB 0.672 63.822 63.200 -0.084 0.000 0.918 73 S HN 0.777 nan 8.310 nan 0.000 0.497 74 P HA -0.052 nan 4.420 nan 0.000 0.266 74 P C 0.858 178.350 177.300 0.321 0.000 1.186 74 P CA -0.163 63.166 63.100 0.382 0.000 0.767 74 P CB 0.495 32.326 31.700 0.219 0.000 0.820 75 R N 2.632 123.236 120.500 0.174 0.000 2.154 75 R HA -0.190 4.150 4.340 -0.000 0.000 0.248 75 R C 1.278 177.524 176.300 -0.089 0.000 1.155 75 R CA 1.496 57.533 56.100 -0.105 0.000 0.979 75 R CB -0.960 29.033 30.300 -0.512 0.000 0.869 75 R HN 0.543 nan 8.270 nan 0.000 0.452 76 H N 0.080 119.199 119.070 0.081 0.000 2.524 76 H HA 0.415 4.971 4.556 -0.000 0.000 0.280 76 H C 0.402 175.769 175.328 0.064 0.000 1.018 76 H CA 0.372 56.456 56.048 0.060 0.000 1.165 76 H CB 0.294 30.091 29.762 0.058 0.000 1.411 76 H HN 0.388 nan 8.280 nan 0.000 0.569 77 A N 0.594 123.512 122.820 0.163 0.000 2.263 77 A HA 0.556 4.876 4.320 -0.000 0.000 0.318 77 A C -0.081 177.555 177.584 0.087 0.000 1.111 77 A CA -0.521 51.583 52.037 0.113 0.000 0.901 77 A CB 1.536 20.588 19.000 0.087 0.000 1.280 77 A HN 0.146 nan 8.150 nan 0.000 0.503 78 K N -1.175 119.264 120.400 0.065 0.000 2.328 78 K HA 0.641 4.961 4.320 -0.000 0.000 0.246 78 K C -1.132 175.499 176.600 0.051 0.000 0.955 78 K CA -0.652 55.669 56.287 0.057 0.000 0.817 78 K CB 0.926 33.456 32.500 0.050 0.000 1.208 78 K HN 0.640 nan 8.250 nan 0.000 0.432 79 L N 1.599 122.856 121.223 0.056 0.000 3.664 79 L HA -0.239 4.101 4.340 -0.000 0.000 0.560 79 L C -0.846 176.062 176.870 0.064 0.000 1.285 79 L CA 0.949 55.833 54.840 0.073 0.000 0.864 79 L CB -1.528 40.577 42.059 0.076 0.000 1.512 79 L HN 0.654 nan 8.230 nan 0.000 0.853 80 K N 2.115 122.542 120.400 0.045 0.000 2.382 80 K HA 0.550 4.870 4.320 -0.000 0.000 0.275 80 K C 0.694 177.271 176.600 -0.039 0.000 1.009 80 K CA -0.443 55.834 56.287 -0.017 0.000 0.970 80 K CB 0.793 33.264 32.500 -0.049 0.000 0.934 80 K HN 0.361 nan 8.250 nan 0.000 0.479 81 R N 2.866 123.279 120.500 -0.145 0.000 2.664 81 R HA 0.338 4.678 4.340 -0.000 0.000 0.266 81 R C -1.714 174.411 176.300 -0.292 0.000 1.046 81 R CA -0.712 55.247 56.100 -0.236 0.000 0.885 81 R CB 0.491 30.627 30.300 -0.273 0.000 1.254 81 R HN 0.750 nan 8.270 nan 0.000 0.465 82 I N 1.264 121.676 120.570 -0.264 0.000 2.359 82 I HA 0.705 4.875 4.170 -0.000 0.000 0.294 82 I C -0.556 175.453 176.117 -0.181 0.000 0.987 82 I CA -0.461 60.711 61.300 -0.214 0.000 1.225 82 I CB 1.777 39.748 38.000 -0.047 0.000 1.366 82 I HN 0.822 nan 8.210 nan 0.000 0.466 83 G N 7.767 116.463 108.800 -0.173 0.000 2.495 83 G HA2 0.633 4.593 3.960 -0.000 0.000 0.318 83 G HA3 0.633 4.593 3.960 -0.000 0.000 0.318 83 G C -1.399 173.504 174.900 0.006 0.000 1.257 83 G CA -0.690 44.307 45.100 -0.172 0.000 0.962 83 G HN 0.587 nan 8.290 nan 0.000 0.483 84 L N 1.546 122.798 121.223 0.048 0.000 2.346 84 L HA 0.724 5.064 4.340 -0.000 0.000 0.274 84 L C -0.088 176.820 176.870 0.064 0.000 1.007 84 L CA -1.092 53.799 54.840 0.086 0.000 0.818 84 L CB 2.337 44.459 42.059 0.105 0.000 1.284 84 L HN 0.328 nan 8.230 nan 0.000 0.424 85 R N 3.660 124.176 120.500 0.026 0.000 2.512 85 R HA 0.416 4.756 4.340 -0.000 0.000 0.291 85 R C -1.753 174.507 176.300 -0.066 0.000 1.097 85 R CA -0.555 55.531 56.100 -0.024 0.000 0.940 85 R CB 1.633 31.966 30.300 0.055 0.000 1.198 85 R HN 0.593 nan 8.270 nan 0.000 0.429 86 L N 6.727 127.880 121.223 -0.117 0.000 2.282 86 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 86 L C -1.752 175.064 176.870 -0.089 0.000 1.075 86 L CA -1.786 53.008 54.840 -0.077 0.000 0.839 86 L CB 1.105 43.118 42.059 -0.077 0.000 1.219 86 L HN 0.266 nan 8.230 nan 0.000 0.434 87 P HA -0.023 nan 4.420 nan 0.000 0.267 87 P C 0.409 177.714 177.300 0.009 0.000 1.200 87 P CA -0.037 63.059 63.100 -0.007 0.000 0.772 87 P CB 0.992 32.699 31.700 0.011 0.000 0.855 88 R N 0.956 121.467 120.500 0.018 0.000 3.749 88 R HA -0.216 4.123 4.340 -0.000 0.000 0.476 88 R C 0.456 176.729 176.300 -0.045 0.000 0.814 88 R CA 1.248 57.369 56.100 0.034 0.000 1.494 88 R CB -2.023 28.336 30.300 0.099 0.000 2.164 88 R HN 0.628 nan 8.270 nan 0.000 0.473 89 A N 0.397 123.138 122.820 -0.132 0.000 2.609 89 A HA 0.275 4.595 4.320 -0.000 0.000 0.286 89 A C -0.060 177.177 177.584 -0.579 0.000 1.138 89 A CA 0.570 52.401 52.037 -0.343 0.000 0.960 89 A CB -0.147 18.710 19.000 -0.238 0.000 1.208 89 A HN 0.726 nan 8.150 nan 0.000 0.541 90 H N -1.096 117.943 119.070 -0.051 0.000 2.394 90 H HA -0.176 4.380 4.556 -0.000 0.000 0.322 90 H C -0.682 174.575 175.328 -0.118 0.000 1.012 90 H CA 0.936 56.954 56.048 -0.050 0.000 1.084 90 H CB -2.675 27.121 29.762 0.057 0.000 1.597 90 H HN 0.408 nan 8.280 nan 0.000 0.375 91 I N 2.473 122.878 120.570 -0.275 0.000 2.497 91 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 91 I C -0.319 175.595 176.117 -0.338 0.000 1.060 91 I CA -0.612 60.584 61.300 -0.175 0.000 1.071 91 I CB 1.301 39.232 38.000 -0.115 0.000 1.216 91 I HN 0.449 nan 8.210 nan 0.000 0.442 92 H N 6.556 125.686 119.070 0.099 0.000 2.609 92 H HA 0.499 5.055 4.556 -0.000 0.000 0.344 92 H C -1.205 174.219 175.328 0.159 0.000 1.040 92 H CA -0.863 55.260 56.048 0.125 0.000 1.216 92 H CB 2.885 32.737 29.762 0.151 0.000 1.529 92 H HN 0.238 nan 8.280 nan 0.000 0.519 93 L N 3.534 124.911 121.223 0.257 0.000 2.341 93 L HA 0.234 4.574 4.340 -0.000 0.000 0.278 93 L C -0.276 176.752 176.870 0.264 0.000 1.005 93 L CA -0.482 54.496 54.840 0.231 0.000 0.818 93 L CB 0.998 43.142 42.059 0.143 0.000 1.259 93 L HN 0.576 nan 8.230 nan 0.000 0.418 94 H N 2.244 121.338 119.070 0.040 0.000 2.595 94 H HA 0.737 5.293 4.556 -0.000 0.000 0.313 94 H C -0.303 174.945 175.328 -0.135 0.000 1.023 94 H CA -0.517 55.491 56.048 -0.066 0.000 1.218 94 H CB 1.475 31.196 29.762 -0.068 0.000 1.403 94 H HN 0.673 nan 8.280 nan 0.000 0.477 95 A N 4.747 127.501 122.820 -0.110 0.000 2.292 95 A HA 0.460 4.780 4.320 -0.000 0.000 0.319 95 A C -0.340 177.116 177.584 -0.213 0.000 1.206 95 A CA -0.557 51.447 52.037 -0.055 0.000 0.835 95 A CB 0.516 19.554 19.000 0.064 0.000 1.164 95 A HN 0.775 nan 8.150 nan 0.000 0.505 96 H N -0.167 118.972 119.070 0.115 0.000 3.164 96 H HA 0.517 5.073 4.556 -0.000 0.000 0.252 96 H C -1.590 173.846 175.328 0.180 0.000 1.619 96 H CA -0.090 56.023 56.048 0.109 0.000 1.642 96 H CB 1.270 31.083 29.762 0.085 0.000 1.612 96 H HN 0.670 nan 8.280 nan 0.000 0.951 97 Y N 0.530 120.928 120.300 0.163 0.000 2.361 97 Y HA 0.213 4.763 4.550 -0.000 0.000 0.328 97 Y C -1.137 174.805 175.900 0.071 0.000 1.044 97 Y CA -0.652 57.501 58.100 0.088 0.000 1.085 97 Y CB 1.288 39.773 38.460 0.041 0.000 1.194 97 Y HN 0.399 nan 8.280 nan 0.000 0.438 98 E N 7.398 127.247 120.200 -0.586 0.000 2.183 98 E HA 0.363 4.713 4.350 -0.000 0.000 0.271 98 E C -2.750 173.460 176.600 -0.650 0.000 0.919 98 E CA -2.255 53.879 56.400 -0.443 0.000 0.781 98 E CB 1.853 31.427 29.700 -0.210 0.000 1.140 98 E HN 0.403 nan 8.360 nan 0.000 0.402 99 P HA -0.009 nan 4.420 nan 0.000 0.267 99 P C 0.833 178.042 177.300 -0.152 0.000 1.205 99 P CA 0.752 63.724 63.100 -0.212 0.000 0.765 99 P CB 0.675 32.331 31.700 -0.074 0.000 0.828 100 G N 3.785 112.529 108.800 -0.092 0.000 2.507 100 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.240 100 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.240 100 G C 1.296 176.172 174.900 -0.040 0.000 1.119 100 G CA 0.425 45.503 45.100 -0.037 0.000 0.664 100 G HN 0.476 nan 8.290 nan 0.000 0.516 101 K N 1.061 121.409 120.400 -0.086 0.000 2.005 101 K HA 0.409 4.729 4.320 -0.000 0.000 0.206 101 K C 1.720 178.303 176.600 -0.028 0.000 1.044 101 K CA 1.927 58.183 56.287 -0.053 0.000 0.942 101 K CB -0.692 31.771 32.500 -0.061 0.000 0.727 101 K HN 1.722 nan 8.250 nan 0.000 0.439 102 G N 0.344 109.078 108.800 -0.109 0.000 2.265 102 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.246 102 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.246 102 G C -1.716 173.255 174.900 0.117 0.000 1.299 102 G CA -0.440 44.691 45.100 0.052 0.000 1.117 102 G HN 0.143 nan 8.290 nan 0.000 0.485 103 L N 1.313 122.709 121.223 0.288 0.000 2.315 103 L HA 0.652 4.992 4.340 -0.000 0.000 0.283 103 L C 0.636 177.631 176.870 0.209 0.000 1.089 103 L CA -0.141 54.878 54.840 0.299 0.000 0.833 103 L CB 0.841 43.068 42.059 0.280 0.000 1.170 103 L HN 1.510 nan 8.230 nan 0.000 0.442 104 V N 1.627 121.653 119.914 0.187 0.000 2.876 104 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 104 V C 0.006 176.211 176.094 0.185 0.000 1.085 104 V CA -0.010 62.386 62.300 0.160 0.000 0.945 104 V CB 1.791 33.682 31.823 0.114 0.000 1.017 104 V HN 0.803 nan 8.190 nan 0.000 0.428 105 T N 0.881 115.536 114.554 0.168 0.000 3.355 105 T HA 0.723 5.073 4.350 -0.000 0.000 0.376 105 T C 0.912 175.712 174.700 0.167 0.000 1.683 105 T CA 0.545 62.752 62.100 0.179 0.000 1.269 105 T CB -0.226 68.734 68.868 0.154 0.000 1.158 105 T HN 2.462 nan 8.240 nan 0.000 0.703 106 G N 3.694 112.611 108.800 0.196 0.000 2.972 106 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 106 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 106 G C 0.648 175.593 174.900 0.076 0.000 1.506 106 G CA 0.083 45.254 45.100 0.119 0.000 1.016 106 G HN 0.581 nan 8.290 nan 0.000 0.563 107 K N -0.168 120.268 120.400 0.060 0.000 2.335 107 K HA 0.373 4.693 4.320 -0.000 0.000 0.195 107 K C 0.487 177.119 176.600 0.052 0.000 1.058 107 K CA 0.059 56.372 56.287 0.043 0.000 0.988 107 K CB 0.614 33.131 32.500 0.029 0.000 0.880 107 K HN 0.286 nan 8.250 nan 0.000 0.513 108 I N 3.159 123.769 120.570 0.067 0.000 2.441 108 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 108 I C -2.404 173.768 176.117 0.092 0.000 1.049 108 I CA -2.689 58.654 61.300 0.071 0.000 1.381 108 I CB 0.431 38.474 38.000 0.072 0.000 1.409 108 I HN -0.115 nan 8.210 nan 0.000 0.523 109 P HA 0.132 nan 4.420 nan 0.000 0.275 109 P C -0.739 176.647 177.300 0.144 0.000 1.228 109 P CA -0.424 62.744 63.100 0.113 0.000 0.786 109 P CB 0.606 32.362 31.700 0.094 0.000 0.927 110 L N 3.709 125.050 121.223 0.196 0.000 2.360 110 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 110 L C -0.116 176.945 176.870 0.319 0.000 1.066 110 L CA -0.140 54.857 54.840 0.261 0.000 0.929 110 L CB -0.814 41.425 42.059 0.300 0.000 1.306 110 L HN 0.368 nan 8.230 nan 0.000 0.434 111 T N -0.780 113.890 114.554 0.193 0.000 2.934 111 T HA 0.264 4.614 4.350 -0.000 0.000 0.283 111 T C 1.123 175.711 174.700 -0.186 0.000 1.005 111 T CA -0.578 61.557 62.100 0.058 0.000 1.041 111 T CB 1.403 70.276 68.868 0.007 0.000 1.042 111 T HN 0.531 nan 8.240 nan 0.000 0.505 112 K N 0.420 120.357 120.400 -0.772 0.000 2.127 112 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 112 K C 1.893 178.353 176.600 -0.233 0.000 1.047 112 K CA 1.744 57.360 56.287 -1.118 0.000 0.927 112 K CB -0.053 31.676 32.500 -1.284 0.000 0.716 112 K HN 0.637 nan 8.250 nan 0.000 0.450 113 E N 0.373 120.466 120.200 -0.177 0.000 2.007 113 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 113 E C 2.097 178.756 176.600 0.100 0.000 0.999 113 E CA 1.177 57.549 56.400 -0.046 0.000 0.811 113 E CB -0.411 29.256 29.700 -0.056 0.000 0.762 113 E HN 0.367 nan 8.360 nan 0.000 0.450 114 R N -0.062 120.494 120.500 0.093 0.000 2.103 114 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 114 R C 2.413 178.815 176.300 0.171 0.000 1.142 114 R CA 1.473 57.646 56.100 0.122 0.000 0.960 114 R CB -0.459 29.915 30.300 0.124 0.000 0.858 114 R HN 0.139 nan 8.270 nan 0.000 0.439 115 F N 0.378 120.392 119.950 0.107 0.000 2.046 115 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 115 F C 1.786 177.628 175.800 0.071 0.000 1.123 115 F CA 1.743 59.816 58.000 0.123 0.000 1.199 115 F CB -0.556 38.584 39.000 0.234 0.000 0.972 115 F HN -0.048 nan 8.300 nan 0.000 0.474 116 F N 0.610 120.699 119.950 0.231 0.000 2.192 116 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 116 F C 2.477 178.293 175.800 0.027 0.000 1.079 116 F CA 1.328 59.422 58.000 0.156 0.000 1.303 116 F CB -1.278 37.835 39.000 0.189 0.000 1.024 116 F HN 0.119 nan 8.300 nan 0.000 0.494 117 A N -0.154 122.771 122.820 0.175 0.000 1.845 117 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 117 A C 2.118 179.682 177.584 -0.033 0.000 1.195 117 A CA 1.637 53.719 52.037 0.074 0.000 0.616 117 A CB -1.222 17.813 19.000 0.059 0.000 0.832 117 A HN 0.304 nan 8.150 nan 0.000 0.443 118 L N -0.026 121.127 121.223 -0.116 0.000 2.013 118 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 118 L C 2.726 179.437 176.870 -0.265 0.000 1.073 118 L CA 2.445 57.169 54.840 -0.193 0.000 0.753 118 L CB -1.009 40.895 42.059 -0.259 0.000 0.890 118 L HN 0.402 nan 8.230 nan 0.000 0.432 119 A N -0.977 121.564 122.820 -0.465 0.000 1.892 119 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 119 A C 2.108 179.538 177.584 -0.256 0.000 1.188 119 A CA 2.103 53.819 52.037 -0.535 0.000 0.631 119 A CB -0.955 17.372 19.000 -1.121 0.000 0.822 119 A HN 0.573 nan 8.150 nan 0.000 0.447 120 D N -0.665 119.682 120.400 -0.089 0.000 2.078 120 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 120 D C 2.235 178.514 176.300 -0.035 0.000 0.990 120 D CA 1.106 55.148 54.000 0.069 0.000 0.827 120 D CB -0.320 40.563 40.800 0.138 0.000 0.975 120 D HN 0.269 nan 8.370 nan 0.000 0.451 121 R N 0.853 121.325 120.500 -0.046 0.000 2.134 121 R HA -0.183 4.157 4.340 -0.000 0.000 0.248 121 R C 2.186 178.432 176.300 -0.089 0.000 1.143 121 R CA 1.381 57.446 56.100 -0.058 0.000 0.957 121 R CB -0.950 29.318 30.300 -0.053 0.000 0.867 121 R HN 0.179 nan 8.270 nan 0.000 0.441 122 A N 1.164 123.924 122.820 -0.099 0.000 1.841 122 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 122 A C 2.338 179.762 177.584 -0.267 0.000 1.195 122 A CA 1.318 53.300 52.037 -0.092 0.000 0.611 122 A CB -0.553 18.464 19.000 0.029 0.000 0.835 122 A HN 0.254 nan 8.150 nan 0.000 0.443 123 R N 0.006 120.224 120.500 -0.470 0.000 2.096 123 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 123 R C 2.041 178.073 176.300 -0.446 0.000 1.139 123 R CA 2.065 57.625 56.100 -0.901 0.000 0.952 123 R CB -0.321 29.647 30.300 -0.554 0.000 0.854 123 R HN 0.722 nan 8.270 nan 0.000 0.436 124 E N -0.724 119.338 120.200 -0.231 0.000 2.107 124 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 124 E C 1.752 178.269 176.600 -0.139 0.000 0.982 124 E CA 1.115 57.428 56.400 -0.145 0.000 0.809 124 E CB 0.007 29.657 29.700 -0.084 0.000 0.756 124 E HN 0.453 nan 8.360 nan 0.000 0.459 125 A N 0.315 123.052 122.820 -0.139 0.000 2.095 125 A HA 0.132 4.452 4.320 -0.000 0.000 0.212 125 A C 1.904 179.406 177.584 -0.137 0.000 1.162 125 A CA 0.290 52.254 52.037 -0.121 0.000 0.753 125 A CB 0.166 19.108 19.000 -0.096 0.000 0.840 125 A HN 0.119 nan 8.150 nan 0.000 0.468 126 L N -1.198 119.944 121.223 -0.135 0.000 2.701 126 L HA 0.344 4.684 4.340 -0.000 0.000 0.238 126 L C 1.064 177.964 176.870 0.049 0.000 1.106 126 L CA 0.022 54.830 54.840 -0.053 0.000 0.898 126 L CB 0.372 42.458 42.059 0.045 0.000 1.188 126 L HN 0.321 nan 8.230 nan 0.000 0.508 127 A N -0.775 122.012 122.820 -0.055 0.000 2.401 127 A HA 0.238 4.558 4.320 -0.000 0.000 0.259 127 A C 0.216 177.891 177.584 0.152 0.000 1.103 127 A CA -0.072 52.035 52.037 0.116 0.000 0.789 127 A CB 0.121 19.070 19.000 -0.085 0.000 1.035 127 A HN 0.208 nan 8.150 nan 0.000 0.491 128 F N 1.391 121.360 119.950 0.032 0.000 2.387 128 F HA 0.389 4.916 4.527 -0.000 0.000 0.294 128 F C 1.417 177.228 175.800 0.017 0.000 1.093 128 F CA 1.057 59.069 58.000 0.021 0.000 1.420 128 F CB -0.112 38.906 39.000 0.031 0.000 1.086 128 F HN 0.687 nan 8.300 nan 0.000 0.531 129 A N 0.000 122.952 122.820 0.220 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.113 52.037 0.126 0.000 0.836 129 A CB 0.000 19.070 19.000 0.117 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486