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 2fug_1_7 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 0.000 177.608 177.584 0.040 0.000 1.274 3 A CA 0.000 52.060 52.037 0.039 0.000 0.836 3 A CB 0.000 19.028 19.000 0.046 0.000 0.831 4 S N -0.108 115.616 115.700 0.040 0.000 2.527 4 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 4 S C 1.826 176.448 174.600 0.036 0.000 0.985 4 S CA 1.946 60.166 58.200 0.034 0.000 0.921 4 S CB -0.520 62.701 63.200 0.035 0.000 0.772 4 S HN 1.703 nan 8.310 nan 0.000 0.529 5 S N 1.219 116.955 115.700 0.061 0.000 2.382 5 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 5 S C 1.648 176.264 174.600 0.026 0.000 1.027 5 S CA 0.978 59.232 58.200 0.089 0.000 0.991 5 S CB -0.622 62.652 63.200 0.124 0.000 0.823 5 S HN 0.644 nan 8.310 nan 0.000 0.469 6 E N 1.355 121.580 120.200 0.041 0.000 2.058 6 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 6 E C 2.386 179.032 176.600 0.077 0.000 0.997 6 E CA 1.003 57.437 56.400 0.055 0.000 0.801 6 E CB -0.219 29.557 29.700 0.127 0.000 0.746 6 E HN 0.498 nan 8.360 nan 0.000 0.450 7 R N 1.043 121.583 120.500 0.067 0.000 2.115 7 R HA -0.276 4.064 4.340 -0.000 0.000 0.239 7 R C 2.210 178.497 176.300 -0.022 0.000 1.133 7 R CA 2.141 58.273 56.100 0.054 0.000 0.935 7 R CB -0.192 30.110 30.300 0.004 0.000 0.853 7 R HN 0.041 nan 8.270 nan 0.000 0.433 8 E N 0.273 120.374 120.200 -0.165 0.000 2.085 8 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 8 E C 1.892 178.220 176.600 -0.455 0.000 0.994 8 E CA 1.339 57.493 56.400 -0.410 0.000 0.801 8 E CB -0.302 28.919 29.700 -0.799 0.000 0.743 8 E HN 0.260 nan 8.360 nan 0.000 0.453 9 L N -0.147 120.849 121.223 -0.377 0.000 1.978 9 L HA -0.261 4.079 4.340 -0.000 0.000 0.218 9 L C 1.904 178.622 176.870 -0.253 0.000 1.075 9 L CA 2.007 56.659 54.840 -0.314 0.000 0.767 9 L CB -1.013 40.823 42.059 -0.372 0.000 0.890 9 L HN 0.267 nan 8.230 nan 0.000 0.434 10 Y N 0.226 120.513 120.300 -0.021 0.000 2.128 10 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 10 Y C 2.754 178.678 175.900 0.041 0.000 1.154 10 Y CA 1.828 59.967 58.100 0.066 0.000 1.149 10 Y CB -0.799 37.663 38.460 0.003 0.000 0.976 10 Y HN 0.419 nan 8.280 nan 0.000 0.505 11 E N 0.003 120.246 120.200 0.072 0.000 2.171 11 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 11 E C 2.224 178.779 176.600 -0.074 0.000 0.997 11 E CA 1.123 57.512 56.400 -0.020 0.000 0.810 11 E CB -0.176 29.477 29.700 -0.079 0.000 0.738 11 E HN 0.462 nan 8.360 nan 0.000 0.467 12 A N 1.397 124.158 122.820 -0.099 0.000 1.874 12 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 12 A C 2.025 179.520 177.584 -0.149 0.000 1.189 12 A CA 0.973 52.934 52.037 -0.128 0.000 0.615 12 A CB -1.282 17.670 19.000 -0.079 0.000 0.830 12 A HN 0.730 nan 8.150 nan 0.000 0.443 13 W N 1.087 122.270 121.300 -0.196 0.000 2.325 13 W HA -0.224 4.436 4.660 -0.000 0.000 0.299 13 W C 1.531 177.940 176.519 -0.183 0.000 1.215 13 W CA 2.223 59.468 57.345 -0.167 0.000 1.244 13 W CB -0.207 29.225 29.460 -0.046 0.000 1.140 13 W HN 0.192 nan 8.180 nan 0.000 0.523 14 V N 1.014 120.764 119.914 -0.272 0.000 2.343 14 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 14 V C 2.429 178.239 176.094 -0.474 0.000 1.051 14 V CA 2.449 64.532 62.300 -0.361 0.000 1.036 14 V CB -0.956 30.774 31.823 -0.154 0.000 0.654 14 V HN 0.228 nan 8.190 nan 0.000 0.451 15 E N -0.108 119.803 120.200 -0.482 0.000 2.015 15 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 15 E C 2.348 178.211 176.600 -1.229 0.000 0.991 15 E CA 1.333 57.333 56.400 -0.666 0.000 0.802 15 E CB -0.204 29.158 29.700 -0.563 0.000 0.759 15 E HN 0.394 nan 8.360 nan 0.000 0.447 16 L N 1.485 121.923 121.223 -1.308 0.000 2.021 16 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 16 L C 2.289 178.564 176.870 -0.992 0.000 1.074 16 L CA 1.653 55.654 54.840 -1.398 0.000 0.760 16 L CB -0.996 40.599 42.059 -0.772 0.000 0.889 16 L HN 0.323 nan 8.230 nan 0.000 0.433 17 L N -0.461 120.227 121.223 -0.891 0.000 1.970 17 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 17 L C 2.826 179.431 176.870 -0.441 0.000 1.071 17 L CA 1.746 56.201 54.840 -0.642 0.000 0.751 17 L CB -0.842 40.796 42.059 -0.701 0.000 0.889 17 L HN 0.353 nan 8.230 nan 0.000 0.432 18 S N -0.764 114.675 115.700 -0.434 0.000 2.399 18 S HA -0.258 4.212 4.470 -0.000 0.000 0.235 18 S C 1.796 176.352 174.600 -0.073 0.000 1.063 18 S CA 1.843 59.894 58.200 -0.249 0.000 1.070 18 S CB -0.395 62.694 63.200 -0.185 0.000 0.904 18 S HN 0.381 nan 8.310 nan 0.000 0.456 19 W N 1.252 122.389 121.300 -0.273 0.000 2.329 19 W HA -0.048 4.612 4.660 -0.000 0.000 0.324 19 W C 2.657 179.010 176.519 -0.277 0.000 1.222 19 W CA 0.806 57.987 57.345 -0.274 0.000 1.270 19 W CB -1.700 27.411 29.460 -0.582 0.000 1.167 19 W HN 0.379 nan 8.180 nan 0.000 0.467 20 M N -0.130 119.422 119.600 -0.080 0.000 2.108 20 M HA -0.278 4.202 4.480 -0.000 0.000 0.257 20 M C 2.177 178.544 176.300 0.113 0.000 1.071 20 M CA 1.843 57.212 55.300 0.115 0.000 1.093 20 M CB -0.738 32.016 32.600 0.258 0.000 1.345 20 M HN -0.021 nan 8.290 nan 0.000 0.403 21 R N -0.214 120.137 120.500 -0.248 0.000 2.066 21 R HA -0.139 4.200 4.340 -0.000 0.000 0.232 21 R C 2.139 178.388 176.300 -0.086 0.000 1.131 21 R CA 1.521 57.349 56.100 -0.453 0.000 0.955 21 R CB -0.480 29.447 30.300 -0.622 0.000 0.851 21 R HN 0.521 nan 8.270 nan 0.000 0.432 22 E N 0.245 120.463 120.200 0.030 0.000 2.038 22 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 22 E C 1.845 178.590 176.600 0.241 0.000 1.000 22 E CA 1.448 57.941 56.400 0.154 0.000 0.803 22 E CB -0.238 29.633 29.700 0.284 0.000 0.750 22 E HN 0.299 nan 8.360 nan 0.000 0.448 23 Y N 0.486 120.885 120.300 0.166 0.000 2.274 23 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 23 Y C 1.845 177.848 175.900 0.172 0.000 1.145 23 Y CA 1.501 59.721 58.100 0.200 0.000 1.203 23 Y CB -0.387 38.042 38.460 -0.051 0.000 0.984 23 Y HN 0.160 nan 8.280 nan 0.000 0.533 24 A N 0.060 123.073 122.820 0.323 0.000 1.854 24 A HA -0.170 4.149 4.320 -0.000 0.000 0.214 24 A C 2.237 179.887 177.584 0.110 0.000 1.192 24 A CA 1.496 53.692 52.037 0.264 0.000 0.611 24 A CB -0.844 18.354 19.000 0.329 0.000 0.832 24 A HN 0.510 nan 8.150 nan 0.000 0.442 25 Q N -0.018 119.826 119.800 0.073 0.000 2.167 25 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 25 Q C 2.094 178.102 176.000 0.012 0.000 0.970 25 Q CA 1.663 57.488 55.803 0.036 0.000 0.855 25 Q CB -0.327 28.419 28.738 0.015 0.000 0.911 25 Q HN 0.555 nan 8.270 nan 0.000 0.438 26 A N 0.904 123.725 122.820 0.002 0.000 1.897 26 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 26 A C 1.827 179.358 177.584 -0.088 0.000 1.181 26 A CA 1.081 53.100 52.037 -0.030 0.000 0.620 26 A CB -0.051 18.950 19.000 0.001 0.000 0.821 26 A HN 0.161 nan 8.150 nan 0.000 0.443 27 K N -0.985 119.308 120.400 -0.178 0.000 2.387 27 K HA 0.195 4.515 4.320 -0.000 0.000 0.198 27 K C 0.914 177.474 176.600 -0.065 0.000 1.022 27 K CA 0.648 56.819 56.287 -0.193 0.000 1.128 27 K CB 0.058 32.289 32.500 -0.448 0.000 0.853 27 K HN 0.725 nan 8.250 nan 0.000 0.523 28 G N 1.735 110.526 108.800 -0.016 0.000 2.160 28 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 28 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 28 G C -0.049 174.894 174.900 0.073 0.000 1.008 28 G CA 0.518 45.634 45.100 0.027 0.000 0.724 28 G HN 0.253 nan 8.290 nan 0.000 0.514 29 V N 0.115 120.102 119.914 0.121 0.000 2.667 29 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 29 V C 0.750 176.977 176.094 0.221 0.000 1.048 29 V CA -1.360 61.070 62.300 0.216 0.000 0.928 29 V CB 1.598 33.648 31.823 0.378 0.000 1.004 29 V HN 0.323 nan 8.190 nan 0.000 0.444 30 R N 4.254 124.874 120.500 0.199 0.000 2.316 30 R HA 0.205 4.545 4.340 -0.000 0.000 0.314 30 R C -1.030 175.369 176.300 0.164 0.000 1.069 30 R CA -0.134 56.065 56.100 0.164 0.000 0.959 30 R CB 0.635 31.000 30.300 0.108 0.000 0.987 30 R HN 0.641 nan 8.270 nan 0.000 0.446 31 F N 2.949 122.925 119.950 0.043 0.000 2.399 31 F HA 0.327 4.854 4.527 -0.000 0.000 0.334 31 F C -0.350 175.445 175.800 -0.008 0.000 1.097 31 F CA -0.553 57.454 58.000 0.011 0.000 1.076 31 F CB 1.046 40.060 39.000 0.024 0.000 1.162 31 F HN 0.509 nan 8.300 nan 0.000 0.495 32 E N 5.504 125.235 120.200 -0.782 0.000 2.321 32 E HA 0.197 4.547 4.350 -0.000 0.000 0.278 32 E C -1.704 174.527 176.600 -0.615 0.000 0.902 32 E CA -0.988 55.140 56.400 -0.454 0.000 0.758 32 E CB 1.609 31.177 29.700 -0.220 0.000 1.213 32 E HN 0.731 nan 8.360 nan 0.000 0.426 33 K N 3.476 123.729 120.400 -0.245 0.000 2.349 33 K HA 0.052 4.372 4.320 -0.000 0.000 0.289 33 K C 0.216 176.747 176.600 -0.115 0.000 1.064 33 K CA 0.088 56.300 56.287 -0.125 0.000 0.947 33 K CB 0.984 33.505 32.500 0.035 0.000 1.007 33 K HN 0.494 nan 8.250 nan 0.000 0.478 34 E N 2.960 123.088 120.200 -0.120 0.000 2.102 34 E HA 0.137 4.487 4.350 -0.000 0.000 0.190 34 E C -0.721 175.845 176.600 -0.058 0.000 0.971 34 E CA 0.862 57.206 56.400 -0.094 0.000 0.821 34 E CB 0.537 30.174 29.700 -0.105 0.000 0.777 34 E HN 0.675 nan 8.360 nan 0.000 0.460 35 A N 0.114 122.906 122.820 -0.047 0.000 2.582 35 A HA 0.477 4.797 4.320 -0.000 0.000 0.297 35 A C -1.651 175.910 177.584 -0.038 0.000 1.059 35 A CA -0.888 51.124 52.037 -0.042 0.000 0.705 35 A CB 0.962 19.926 19.000 -0.059 0.000 1.279 35 A HN 0.042 nan 8.150 nan 0.000 0.404 36 D N 0.431 120.827 120.400 -0.006 0.000 2.277 36 D HA 0.602 5.242 4.640 -0.000 0.000 0.250 36 D C -0.415 175.925 176.300 0.066 0.000 1.032 36 D CA -0.023 54.012 54.000 0.058 0.000 0.947 36 D CB 0.412 41.249 40.800 0.063 0.000 1.159 36 D HN 0.345 nan 8.370 nan 0.000 0.460 37 F N 1.214 121.156 119.950 -0.013 0.000 2.612 37 F HA 0.102 4.628 4.527 -0.000 0.000 0.389 37 F C -1.251 174.560 175.800 0.018 0.000 1.055 37 F CA -1.291 56.721 58.000 0.019 0.000 1.232 37 F CB 0.125 39.167 39.000 0.070 0.000 1.044 37 F HN 0.342 nan 8.300 nan 0.000 0.560 38 P HA -0.181 nan 4.420 nan 0.000 0.219 38 P C 1.491 178.861 177.300 0.117 0.000 1.150 38 P CA 1.161 64.284 63.100 0.038 0.000 0.814 38 P CB 0.087 31.884 31.700 0.162 0.000 0.787 39 D N -1.602 118.929 120.400 0.219 0.000 2.362 39 D HA -0.212 4.427 4.640 -0.000 0.000 0.215 39 D C 1.021 177.438 176.300 0.196 0.000 0.978 39 D CA 0.980 55.081 54.000 0.168 0.000 0.921 39 D CB -0.144 40.753 40.800 0.162 0.000 0.895 39 D HN 0.174 nan 8.370 nan 0.000 0.494 40 F N -0.368 119.594 119.950 0.021 0.000 2.581 40 F HA 0.246 4.773 4.527 -0.000 0.000 0.278 40 F C 2.019 177.698 175.800 -0.201 0.000 1.000 40 F CA -0.291 57.633 58.000 -0.126 0.000 1.230 40 F CB -0.217 38.641 39.000 -0.237 0.000 1.008 40 F HN -0.242 nan 8.300 nan 0.000 0.695 41 I N 0.291 120.826 120.570 -0.058 0.000 2.194 41 I HA -0.331 3.838 4.170 -0.000 0.000 0.246 41 I C 1.252 177.098 176.117 -0.453 0.000 1.093 41 I CA 1.701 62.800 61.300 -0.336 0.000 1.355 41 I CB -0.447 37.193 38.000 -0.600 0.000 1.046 41 I HN 0.188 nan 8.210 nan 0.000 0.413 42 Y N 0.638 120.909 120.300 -0.050 0.000 2.461 42 Y HA 0.163 4.713 4.550 -0.000 0.000 0.277 42 Y C 1.302 177.142 175.900 -0.099 0.000 1.182 42 Y CA -0.565 57.499 58.100 -0.061 0.000 1.276 42 Y CB -0.686 37.767 38.460 -0.010 0.000 1.087 42 Y HN 0.092 nan 8.280 nan 0.000 0.519 43 R N 1.848 122.276 120.500 -0.120 0.000 2.643 43 R HA 0.316 4.656 4.340 -0.000 0.000 0.270 43 R C -1.163 175.045 176.300 -0.154 0.000 1.061 43 R CA 0.330 56.346 56.100 -0.140 0.000 1.107 43 R CB 0.272 30.393 30.300 -0.298 0.000 0.999 43 R HN 0.276 nan 8.270 nan 0.000 0.460 44 M N 3.272 122.820 119.600 -0.085 0.000 2.284 44 M HA 0.128 4.608 4.480 -0.000 0.000 0.281 44 M C 0.140 176.409 176.300 -0.053 0.000 1.083 44 M CA -0.545 54.710 55.300 -0.075 0.000 0.965 44 M CB 2.187 34.769 32.600 -0.031 0.000 1.717 44 M HN 0.839 nan 8.290 nan 0.000 0.479 45 E N 0.166 120.330 120.200 -0.061 0.000 2.879 45 E HA -0.281 4.068 4.350 -0.000 0.000 0.264 45 E C -0.997 175.591 176.600 -0.019 0.000 1.161 45 E CA 1.520 57.898 56.400 -0.037 0.000 0.743 45 E CB -0.875 28.811 29.700 -0.024 0.000 1.359 45 E HN 0.863 nan 8.360 nan 0.000 0.446 46 R N 0.784 121.273 120.500 -0.018 0.000 2.608 46 R HA 0.510 4.850 4.340 -0.000 0.000 0.255 46 R C -1.808 174.506 176.300 0.023 0.000 1.086 46 R CA -1.186 54.920 56.100 0.011 0.000 1.125 46 R CB 0.529 30.846 30.300 0.028 0.000 1.193 46 R HN 0.126 nan 8.270 nan 0.000 0.553 47 P HA 0.110 nan 4.420 nan 0.000 0.277 47 P C -1.506 175.878 177.300 0.139 0.000 1.271 47 P CA 0.005 63.143 63.100 0.064 0.000 0.795 47 P CB 0.680 32.404 31.700 0.040 0.000 1.101 48 Y N 0.418 120.696 120.300 -0.036 0.000 2.072 48 Y HA 0.108 4.658 4.550 -0.000 0.000 0.311 48 Y C -1.238 174.636 175.900 -0.043 0.000 1.223 48 Y CA -0.649 57.424 58.100 -0.045 0.000 1.599 48 Y CB -0.058 38.400 38.460 -0.004 0.000 1.302 48 Y HN 0.383 nan 8.280 nan 0.000 0.372 49 D N 3.168 123.505 120.400 -0.104 0.000 2.513 49 D HA 0.191 4.831 4.640 -0.000 0.000 0.222 49 D C -0.138 176.055 176.300 -0.177 0.000 1.210 49 D CA -0.136 53.829 54.000 -0.057 0.000 0.825 49 D CB 0.599 41.365 40.800 -0.057 0.000 1.037 49 D HN 0.387 nan 8.370 nan 0.000 0.506 50 L N 0.664 121.596 121.223 -0.485 0.000 2.397 50 L HA 0.293 4.632 4.340 -0.000 0.000 0.271 50 L C -1.242 175.521 176.870 -0.178 0.000 1.148 50 L CA -1.487 53.028 54.840 -0.542 0.000 0.825 50 L CB 1.132 42.503 42.059 -1.148 0.000 1.117 50 L HN -0.208 nan 8.230 nan 0.000 0.456 51 P HA -0.147 nan 4.420 nan 0.000 0.209 51 P C -0.354 176.943 177.300 -0.006 0.000 1.167 51 P CA 1.601 64.686 63.100 -0.025 0.000 0.941 51 P CB -0.007 31.700 31.700 0.012 0.000 0.787 52 T N -4.136 110.419 114.554 0.001 0.000 2.927 52 T HA 0.410 4.760 4.350 -0.000 0.000 0.286 52 T C 0.899 175.532 174.700 -0.111 0.000 1.040 52 T CA -0.140 61.950 62.100 -0.016 0.000 1.010 52 T CB 1.289 70.208 68.868 0.084 0.000 1.177 52 T HN 0.107 nan 8.240 nan 0.000 0.546 53 T N -1.818 112.627 114.554 -0.182 0.000 3.014 53 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 53 T C 0.818 175.685 174.700 0.279 0.000 1.060 53 T CA -0.307 61.604 62.100 -0.316 0.000 1.040 53 T CB -0.298 68.146 68.868 -0.708 0.000 0.971 53 T HN 0.604 nan 8.240 nan 0.000 0.497 54 I N 1.861 122.618 120.570 0.311 0.000 2.517 54 I HA 0.313 4.482 4.170 -0.000 0.000 0.285 54 I C 1.036 177.513 176.117 0.601 0.000 1.106 54 I CA -0.342 61.184 61.300 0.375 0.000 1.402 54 I CB 1.027 39.186 38.000 0.264 0.000 1.399 54 I HN 0.211 nan 8.210 nan 0.000 0.535 55 M N 5.588 125.249 119.600 0.102 0.000 2.538 55 M HA 0.229 4.709 4.480 -0.000 0.000 0.259 55 M C -0.505 175.681 176.300 -0.191 0.000 1.217 55 M CA 0.541 55.563 55.300 -0.463 0.000 1.131 55 M CB 0.729 32.577 32.600 -1.254 0.000 1.382 55 M HN 0.535 nan 8.290 nan 0.000 0.520 56 T N 1.366 115.927 114.554 0.011 0.000 2.965 56 T HA 0.731 5.081 4.350 -0.000 0.000 0.306 56 T C -0.833 173.901 174.700 0.058 0.000 0.991 56 T CA -0.667 61.455 62.100 0.036 0.000 1.001 56 T CB 1.596 70.417 68.868 -0.078 0.000 0.984 56 T HN 0.280 nan 8.240 nan 0.000 0.446 57 A N 2.635 125.519 122.820 0.107 0.000 2.312 57 A HA 1.038 5.358 4.320 -0.000 0.000 0.310 57 A C 0.011 177.461 177.584 -0.224 0.000 1.139 57 A CA -0.716 51.235 52.037 -0.144 0.000 0.886 57 A CB 1.354 20.273 19.000 -0.135 0.000 1.350 57 A HN 1.219 nan 8.150 nan 0.000 0.479 58 S N -1.469 113.952 115.700 -0.466 0.000 2.615 58 S HA 0.631 5.101 4.470 -0.000 0.000 0.268 58 S C -1.720 172.609 174.600 -0.452 0.000 1.146 58 S CA -0.679 57.298 58.200 -0.373 0.000 0.818 58 S CB 0.469 63.486 63.200 -0.305 0.000 1.111 58 S HN 0.821 nan 8.310 nan 0.000 0.465 59 L N 2.053 122.993 121.223 -0.471 0.000 2.372 59 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 59 L C -0.394 175.950 176.870 -0.877 0.000 0.989 59 L CA -0.381 54.135 54.840 -0.539 0.000 0.841 59 L CB 1.854 43.553 42.059 -0.600 0.000 1.225 59 L HN 0.728 nan 8.230 nan 0.000 0.414 60 S N 0.573 116.057 115.700 -0.359 0.000 2.681 60 S HA 0.458 4.928 4.470 -0.000 0.000 0.299 60 S C -0.466 174.287 174.600 0.254 0.000 1.113 60 S CA -0.908 57.216 58.200 -0.128 0.000 1.013 60 S CB 2.024 65.177 63.200 -0.078 0.000 1.076 60 S HN 0.736 nan 8.310 nan 0.000 0.534 61 D N 0.382 121.001 120.400 0.366 0.000 2.430 61 D HA 0.398 5.038 4.640 -0.000 0.000 0.285 61 D C 1.575 177.988 176.300 0.189 0.000 1.210 61 D CA -0.178 54.032 54.000 0.349 0.000 1.080 61 D CB -0.669 40.325 40.800 0.323 0.000 1.134 61 D HN 0.466 nan 8.370 nan 0.000 0.562 62 G N -1.048 107.840 108.800 0.148 0.000 2.404 62 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 62 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 62 G C 1.363 176.305 174.900 0.070 0.000 1.174 62 G CA 0.466 45.625 45.100 0.098 0.000 0.780 62 G HN 0.286 nan 8.290 nan 0.000 0.537 63 L N 0.584 121.846 121.223 0.065 0.000 2.291 63 L HA 0.282 4.621 4.340 -0.000 0.000 0.214 63 L C 2.340 179.208 176.870 -0.003 0.000 1.120 63 L CA 1.290 56.142 54.840 0.020 0.000 0.799 63 L CB -0.392 41.665 42.059 -0.004 0.000 0.925 63 L HN 0.497 nan 8.230 nan 0.000 0.446 64 G N -2.412 106.398 108.800 0.016 0.000 2.697 64 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.200 64 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.200 64 G C 0.219 175.105 174.900 -0.023 0.000 1.106 64 G CA -0.349 44.747 45.100 -0.006 0.000 0.748 64 G HN 0.205 nan 8.290 nan 0.000 0.503 65 E N 2.740 122.895 120.200 -0.076 0.000 3.131 65 E HA 0.043 4.393 4.350 -0.000 0.000 0.258 65 E C -2.261 174.346 176.600 0.010 0.000 0.901 65 E CA 0.230 56.566 56.400 -0.106 0.000 0.964 65 E CB 0.432 29.938 29.700 -0.323 0.000 0.903 65 E HN 0.270 nan 8.360 nan 0.000 0.537 66 P HA 0.017 nan 4.420 nan 0.000 0.275 66 P C -0.042 177.262 177.300 0.006 0.000 1.228 66 P CA -0.003 63.033 63.100 -0.107 0.000 0.786 66 P CB 0.254 31.863 31.700 -0.151 0.000 0.927 67 F N 1.581 121.533 119.950 0.004 0.000 2.775 67 F HA 0.581 5.108 4.527 -0.000 0.000 0.313 67 F C -0.747 175.025 175.800 -0.047 0.000 1.121 67 F CA -0.587 57.414 58.000 0.003 0.000 1.206 67 F CB 0.446 39.467 39.000 0.035 0.000 1.052 67 F HN 0.042 nan 8.300 nan 0.000 0.524 68 L N 2.762 123.802 121.223 -0.305 0.000 2.847 68 L HA 0.464 4.804 4.340 -0.000 0.000 0.261 68 L C -2.302 174.443 176.870 -0.209 0.000 0.926 68 L CA -0.324 54.381 54.840 -0.225 0.000 1.010 68 L CB 1.830 43.721 42.059 -0.279 0.000 1.538 68 L HN 0.245 nan 8.230 nan 0.000 0.465 69 L N 4.329 125.483 121.223 -0.114 0.000 2.356 69 L HA 0.857 5.196 4.340 -0.000 0.000 0.277 69 L C 0.084 176.961 176.870 0.013 0.000 0.996 69 L CA -0.463 54.332 54.840 -0.075 0.000 0.822 69 L CB 1.960 43.973 42.059 -0.077 0.000 1.256 69 L HN 0.781 nan 8.230 nan 0.000 0.413 70 A N 3.091 125.964 122.820 0.088 0.000 2.342 70 A HA 0.813 5.133 4.320 -0.000 0.000 0.323 70 A C -1.386 176.401 177.584 0.338 0.000 1.125 70 A CA -0.455 51.735 52.037 0.255 0.000 0.785 70 A CB 1.153 20.348 19.000 0.325 0.000 1.221 70 A HN 0.743 nan 8.150 nan 0.000 0.463 71 D N 0.696 121.158 120.400 0.104 0.000 2.836 71 D HA 0.364 5.004 4.640 -0.000 0.000 0.215 71 D C -1.664 174.165 176.300 -0.786 0.000 1.255 71 D CA -0.275 53.490 54.000 -0.390 0.000 0.822 71 D CB 1.277 41.931 40.800 -0.244 0.000 1.656 71 D HN 0.628 nan 8.370 nan 0.000 0.511 72 V N 1.006 120.100 119.914 -1.367 0.000 2.850 72 V HA 0.664 4.784 4.120 -0.000 0.000 0.315 72 V C -0.039 175.717 176.094 -0.562 0.000 1.064 72 V CA -0.248 61.465 62.300 -0.978 0.000 0.979 72 V CB 1.777 32.827 31.823 -1.288 0.000 1.039 72 V HN 0.788 nan 8.190 nan 0.000 0.452 73 S N 6.493 122.009 115.700 -0.307 0.000 2.565 73 S HA 0.514 4.984 4.470 -0.000 0.000 0.274 73 S C -2.521 172.139 174.600 0.100 0.000 1.309 73 S CA -1.084 57.040 58.200 -0.127 0.000 1.043 73 S CB 0.902 64.064 63.200 -0.064 0.000 0.939 73 S HN 0.821 nan 8.310 nan 0.000 0.504 74 P HA 0.034 nan 4.420 nan 0.000 0.268 74 P C 0.607 178.092 177.300 0.308 0.000 1.208 74 P CA -0.402 62.908 63.100 0.350 0.000 0.777 74 P CB 0.551 32.383 31.700 0.219 0.000 0.875 75 R N 1.243 121.838 120.500 0.158 0.000 2.249 75 R HA -0.149 4.191 4.340 -0.000 0.000 0.230 75 R C 0.882 177.329 176.300 0.244 0.000 1.121 75 R CA 1.478 57.615 56.100 0.062 0.000 0.997 75 R CB -0.946 29.187 30.300 -0.277 0.000 0.867 75 R HN 0.471 nan 8.270 nan 0.000 0.465 76 H N -0.083 119.038 119.070 0.085 0.000 2.520 76 H HA 0.466 5.021 4.556 -0.000 0.000 0.284 76 H C 0.234 175.602 175.328 0.067 0.000 1.037 76 H CA -0.370 55.718 56.048 0.066 0.000 1.168 76 H CB 0.364 30.165 29.762 0.066 0.000 1.497 76 H HN 0.394 nan 8.280 nan 0.000 0.547 77 A N 0.155 123.090 122.820 0.192 0.000 2.256 77 A HA 0.586 4.906 4.320 -0.000 0.000 0.318 77 A C 0.092 177.734 177.584 0.096 0.000 1.103 77 A CA -0.501 51.608 52.037 0.120 0.000 0.860 77 A CB 1.342 20.399 19.000 0.094 0.000 1.182 77 A HN 0.150 nan 8.150 nan 0.000 0.501 78 K N -1.058 119.383 120.400 0.069 0.000 2.238 78 K HA 0.638 4.957 4.320 -0.000 0.000 0.239 78 K C -0.694 175.942 176.600 0.060 0.000 0.987 78 K CA -0.678 55.644 56.287 0.059 0.000 0.857 78 K CB 0.729 33.255 32.500 0.043 0.000 1.154 78 K HN 0.622 nan 8.250 nan 0.000 0.439 79 L N 1.024 122.285 121.223 0.062 0.000 3.601 79 L HA -0.247 4.092 4.340 -0.000 0.000 0.469 79 L C -0.778 176.148 176.870 0.093 0.000 1.294 79 L CA 0.925 55.814 54.840 0.081 0.000 0.829 79 L CB -1.701 40.407 42.059 0.081 0.000 1.628 79 L HN 0.661 nan 8.230 nan 0.000 0.868 80 K N 1.510 121.954 120.400 0.074 0.000 2.469 80 K HA 0.381 4.701 4.320 -0.000 0.000 0.274 80 K C 0.813 177.434 176.600 0.035 0.000 0.983 80 K CA 0.048 56.354 56.287 0.032 0.000 0.974 80 K CB 0.531 33.035 32.500 0.007 0.000 0.913 80 K HN 0.367 nan 8.250 nan 0.000 0.493 81 R N 2.285 122.739 120.500 -0.077 0.000 2.753 81 R HA 0.291 4.630 4.340 -0.000 0.000 0.272 81 R C -1.909 174.245 176.300 -0.244 0.000 1.034 81 R CA -0.717 55.291 56.100 -0.153 0.000 0.869 81 R CB 0.309 30.505 30.300 -0.174 0.000 1.264 81 R HN 0.727 nan 8.270 nan 0.000 0.481 82 I N 1.242 121.671 120.570 -0.235 0.000 2.378 82 I HA 0.748 4.918 4.170 -0.000 0.000 0.291 82 I C -0.598 175.410 176.117 -0.182 0.000 0.992 82 I CA -0.476 60.698 61.300 -0.210 0.000 1.154 82 I CB 1.859 39.836 38.000 -0.038 0.000 1.315 82 I HN 0.821 nan 8.210 nan 0.000 0.448 83 G N 7.496 116.173 108.800 -0.205 0.000 2.473 83 G HA2 0.673 4.633 3.960 -0.000 0.000 0.321 83 G HA3 0.673 4.633 3.960 -0.000 0.000 0.321 83 G C -1.422 173.466 174.900 -0.020 0.000 1.200 83 G CA -0.770 44.217 45.100 -0.188 0.000 0.963 83 G HN 0.598 nan 8.290 nan 0.000 0.483 84 L N 1.043 122.274 121.223 0.014 0.000 2.365 84 L HA 0.717 5.057 4.340 -0.000 0.000 0.273 84 L C -0.115 176.752 176.870 -0.005 0.000 1.000 84 L CA -1.077 53.791 54.840 0.047 0.000 0.819 84 L CB 2.282 44.391 42.059 0.083 0.000 1.284 84 L HN 0.334 nan 8.230 nan 0.000 0.418 85 R N 3.520 123.986 120.500 -0.057 0.000 2.522 85 R HA 0.499 4.839 4.340 -0.000 0.000 0.283 85 R C -1.874 174.334 176.300 -0.152 0.000 1.074 85 R CA -0.581 55.423 56.100 -0.159 0.000 0.925 85 R CB 1.928 32.132 30.300 -0.161 0.000 1.205 85 R HN 0.612 nan 8.270 nan 0.000 0.436 86 L N 6.432 127.546 121.223 -0.180 0.000 2.264 86 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 86 L C -2.002 174.801 176.870 -0.112 0.000 1.039 86 L CA -1.951 52.827 54.840 -0.105 0.000 0.829 86 L CB 1.556 43.568 42.059 -0.079 0.000 1.211 86 L HN 0.303 nan 8.230 nan 0.000 0.427 87 P HA 0.074 nan 4.420 nan 0.000 0.269 87 P C 0.319 177.618 177.300 -0.001 0.000 1.211 87 P CA 0.041 63.128 63.100 -0.023 0.000 0.781 87 P CB 0.447 32.157 31.700 0.016 0.000 0.877 88 R N -0.434 120.075 120.500 0.014 0.000 4.115 88 R HA -0.263 4.077 4.340 -0.000 0.000 0.417 88 R C 0.183 176.440 176.300 -0.072 0.000 0.756 88 R CA 1.743 57.853 56.100 0.018 0.000 1.709 88 R CB -2.119 28.232 30.300 0.085 0.000 2.307 88 R HN 0.603 nan 8.270 nan 0.000 0.451 89 A N 1.460 124.196 122.820 -0.140 0.000 2.536 89 A HA 0.432 4.752 4.320 -0.000 0.000 0.329 89 A C -0.406 176.956 177.584 -0.369 0.000 1.321 89 A CA -0.350 51.479 52.037 -0.347 0.000 0.804 89 A CB -0.106 18.740 19.000 -0.257 0.000 1.126 89 A HN 0.420 nan 8.150 nan 0.000 0.480 90 H N 0.634 119.738 119.070 0.056 0.000 4.711 90 H HA -0.005 4.550 4.556 -0.000 0.000 0.159 90 H C -0.562 174.840 175.328 0.124 0.000 0.494 90 H CA 0.535 56.659 56.048 0.127 0.000 1.285 90 H CB -1.330 28.508 29.762 0.125 0.000 1.443 90 H HN 0.407 nan 8.280 nan 0.000 0.904 91 I N 3.220 123.833 120.570 0.071 0.000 2.531 91 I HA 0.202 4.372 4.170 -0.000 0.000 0.283 91 I C -0.804 175.261 176.117 -0.086 0.000 1.083 91 I CA -0.680 60.666 61.300 0.076 0.000 1.071 91 I CB 1.101 39.100 38.000 -0.003 0.000 1.210 91 I HN 0.523 nan 8.210 nan 0.000 0.450 92 H N 5.789 124.917 119.070 0.096 0.000 2.538 92 H HA 0.691 5.247 4.556 -0.000 0.000 0.353 92 H C -1.124 174.300 175.328 0.160 0.000 1.109 92 H CA -0.705 55.418 56.048 0.124 0.000 1.192 92 H CB 2.034 31.894 29.762 0.162 0.000 1.555 92 H HN 0.285 nan 8.280 nan 0.000 0.518 93 L N 3.105 124.482 121.223 0.257 0.000 2.362 93 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 93 L C -0.730 176.286 176.870 0.242 0.000 0.998 93 L CA -0.444 54.534 54.840 0.229 0.000 0.820 93 L CB 1.204 43.340 42.059 0.129 0.000 1.270 93 L HN 0.692 nan 8.230 nan 0.000 0.415 94 H N 2.096 121.174 119.070 0.014 0.000 2.511 94 H HA 0.767 5.323 4.556 -0.000 0.000 0.328 94 H C -0.423 174.809 175.328 -0.158 0.000 1.044 94 H CA -0.581 55.414 56.048 -0.088 0.000 1.212 94 H CB 1.667 31.369 29.762 -0.100 0.000 1.428 94 H HN 0.658 nan 8.280 nan 0.000 0.483 95 A N 4.565 127.307 122.820 -0.130 0.000 2.288 95 A HA 0.490 4.810 4.320 -0.000 0.000 0.320 95 A C -0.601 176.852 177.584 -0.219 0.000 1.217 95 A CA -0.601 51.386 52.037 -0.084 0.000 0.840 95 A CB 0.489 19.512 19.000 0.039 0.000 1.179 95 A HN 0.741 nan 8.150 nan 0.000 0.504 96 H N 0.059 119.187 119.070 0.096 0.000 2.693 96 H HA 0.455 5.010 4.556 -0.000 0.000 0.348 96 H C -1.615 173.783 175.328 0.116 0.000 1.222 96 H CA -0.168 55.932 56.048 0.086 0.000 1.270 96 H CB 1.634 31.433 29.762 0.062 0.000 1.798 96 H HN 0.689 nan 8.280 nan 0.000 0.592 97 Y N 0.606 120.994 120.300 0.146 0.000 2.393 97 Y HA 0.261 4.811 4.550 -0.000 0.000 0.341 97 Y C -0.533 175.410 175.900 0.071 0.000 0.988 97 Y CA -0.488 57.660 58.100 0.080 0.000 1.078 97 Y CB 1.252 39.733 38.460 0.036 0.000 1.203 97 Y HN 0.434 nan 8.280 nan 0.000 0.453 98 E N 6.996 126.750 120.200 -0.743 0.000 2.256 98 E HA 0.304 4.653 4.350 -0.000 0.000 0.268 98 E C -2.840 173.462 176.600 -0.496 0.000 0.877 98 E CA -2.310 53.845 56.400 -0.408 0.000 0.757 98 E CB 2.159 31.723 29.700 -0.226 0.000 1.183 98 E HN 0.393 nan 8.360 nan 0.000 0.418 99 P HA 0.012 nan 4.420 nan 0.000 0.264 99 P C 0.773 178.047 177.300 -0.044 0.000 1.193 99 P CA 0.931 64.028 63.100 -0.005 0.000 0.763 99 P CB 0.860 32.593 31.700 0.055 0.000 0.810 100 G N 4.651 113.449 108.800 -0.004 0.000 5.045 100 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.229 100 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.229 100 G C 1.277 176.158 174.900 -0.031 0.000 1.440 100 G CA 0.226 45.325 45.100 -0.002 0.000 0.936 100 G HN 0.454 nan 8.290 nan 0.000 0.690 101 K N 2.491 122.849 120.400 -0.071 0.000 2.147 101 K HA 0.241 4.561 4.320 -0.000 0.000 0.205 101 K C 1.869 178.409 176.600 -0.101 0.000 1.049 101 K CA 2.068 58.315 56.287 -0.067 0.000 0.936 101 K CB -0.974 31.485 32.500 -0.067 0.000 0.722 101 K HN 2.040 nan 8.250 nan 0.000 0.446 102 G N 0.779 109.419 108.800 -0.266 0.000 2.484 102 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.225 102 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.225 102 G C -0.910 173.737 174.900 -0.423 0.000 1.250 102 G CA -0.194 44.689 45.100 -0.362 0.000 0.926 102 G HN 0.253 nan 8.290 nan 0.000 0.581 103 L N 1.277 122.494 121.223 -0.010 0.000 2.385 103 L HA 0.579 4.918 4.340 -0.000 0.000 0.281 103 L C 0.862 177.791 176.870 0.099 0.000 1.106 103 L CA 0.322 55.241 54.840 0.132 0.000 0.856 103 L CB 0.485 42.703 42.059 0.265 0.000 1.186 103 L HN 1.494 nan 8.230 nan 0.000 0.453 104 V N 1.617 121.576 119.914 0.075 0.000 3.113 104 V HA 0.734 4.854 4.120 -0.000 0.000 0.316 104 V C 0.350 176.516 176.094 0.119 0.000 1.125 104 V CA 0.070 62.424 62.300 0.089 0.000 1.026 104 V CB 1.695 33.550 31.823 0.053 0.000 1.080 104 V HN 0.733 nan 8.190 nan 0.000 0.444 105 T N -1.285 113.339 114.554 0.117 0.000 3.313 105 T HA 0.744 5.094 4.350 -0.000 0.000 0.263 105 T C 0.791 175.567 174.700 0.127 0.000 0.983 105 T CA 0.526 62.700 62.100 0.124 0.000 0.963 105 T CB -0.276 68.662 68.868 0.116 0.000 1.141 105 T HN 2.152 nan 8.240 nan 0.000 0.526 106 G N 2.369 111.253 108.800 0.140 0.000 1.676 106 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.199 106 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.199 106 G C 0.404 175.346 174.900 0.070 0.000 1.990 106 G CA -0.067 45.101 45.100 0.113 0.000 1.393 106 G HN 0.366 nan 8.290 nan 0.000 0.449 107 K N -0.476 119.956 120.400 0.053 0.000 2.474 107 K HA 0.404 4.724 4.320 -0.000 0.000 0.204 107 K C -0.100 176.522 176.600 0.037 0.000 1.220 107 K CA -0.141 56.166 56.287 0.034 0.000 0.966 107 K CB 1.202 33.716 32.500 0.024 0.000 1.049 107 K HN 0.245 nan 8.250 nan 0.000 0.554 108 I N 3.273 123.873 120.570 0.049 0.000 2.371 108 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 108 I C -2.457 173.700 176.117 0.068 0.000 1.028 108 I CA -2.592 58.740 61.300 0.053 0.000 1.345 108 I CB 0.571 38.605 38.000 0.055 0.000 1.407 108 I HN -0.150 nan 8.210 nan 0.000 0.501 109 P HA 0.105 nan 4.420 nan 0.000 0.272 109 P C -0.792 176.582 177.300 0.123 0.000 1.223 109 P CA -0.380 62.772 63.100 0.087 0.000 0.784 109 P CB 0.556 32.300 31.700 0.074 0.000 0.923 110 L N 3.473 124.801 121.223 0.174 0.000 2.321 110 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 110 L C -0.069 176.987 176.870 0.309 0.000 1.050 110 L CA -0.172 54.815 54.840 0.246 0.000 0.893 110 L CB -0.601 41.633 42.059 0.292 0.000 1.272 110 L HN 0.363 nan 8.230 nan 0.000 0.435 111 T N -0.332 114.336 114.554 0.190 0.000 2.918 111 T HA 0.273 4.623 4.350 -0.000 0.000 0.283 111 T C 1.115 175.720 174.700 -0.159 0.000 1.001 111 T CA -0.416 61.738 62.100 0.090 0.000 1.041 111 T CB 1.349 70.238 68.868 0.036 0.000 1.028 111 T HN 0.600 nan 8.240 nan 0.000 0.511 112 K N 0.469 120.535 120.400 -0.557 0.000 2.034 112 K HA -0.213 4.106 4.320 -0.000 0.000 0.214 112 K C 2.082 178.577 176.600 -0.174 0.000 1.051 112 K CA 1.895 57.550 56.287 -1.054 0.000 0.931 112 K CB -0.160 31.832 32.500 -0.848 0.000 0.715 112 K HN 0.675 nan 8.250 nan 0.000 0.446 113 E N 0.408 120.530 120.200 -0.130 0.000 2.035 113 E HA -0.278 4.072 4.350 -0.000 0.000 0.204 113 E C 2.122 178.784 176.600 0.104 0.000 1.025 113 E CA 1.413 57.797 56.400 -0.027 0.000 0.835 113 E CB -0.441 29.226 29.700 -0.055 0.000 0.764 113 E HN 0.372 nan 8.360 nan 0.000 0.457 114 R N -0.084 120.462 120.500 0.077 0.000 2.112 114 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 114 R C 2.430 178.805 176.300 0.126 0.000 1.137 114 R CA 1.784 57.942 56.100 0.096 0.000 0.944 114 R CB -0.589 29.772 30.300 0.103 0.000 0.857 114 R HN 0.147 nan 8.270 nan 0.000 0.435 115 F N 0.635 120.608 119.950 0.038 0.000 2.027 115 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 115 F C 1.848 177.633 175.800 -0.025 0.000 1.129 115 F CA 2.079 60.093 58.000 0.023 0.000 1.195 115 F CB -0.744 38.269 39.000 0.022 0.000 0.960 115 F HN -0.010 nan 8.300 nan 0.000 0.485 116 F N 0.642 120.670 119.950 0.129 0.000 2.085 116 F HA -0.318 4.209 4.527 -0.000 0.000 0.299 116 F C 2.629 178.414 175.800 -0.025 0.000 1.096 116 F CA 1.786 59.835 58.000 0.081 0.000 1.227 116 F CB -1.538 37.560 39.000 0.164 0.000 0.983 116 F HN 0.120 nan 8.300 nan 0.000 0.482 117 A N -0.351 122.576 122.820 0.178 0.000 1.940 117 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 117 A C 2.100 179.672 177.584 -0.019 0.000 1.176 117 A CA 1.853 53.938 52.037 0.079 0.000 0.631 117 A CB -1.043 17.991 19.000 0.057 0.000 0.814 117 A HN 0.384 nan 8.150 nan 0.000 0.446 118 L N -0.432 120.720 121.223 -0.118 0.000 2.023 118 L HA 0.071 4.410 4.340 -0.000 0.000 0.205 118 L C 2.639 179.345 176.870 -0.273 0.000 1.073 118 L CA 2.238 56.959 54.840 -0.198 0.000 0.745 118 L CB -1.046 40.851 42.059 -0.271 0.000 0.900 118 L HN 0.306 nan 8.230 nan 0.000 0.435 119 A N -0.698 121.820 122.820 -0.503 0.000 1.908 119 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 119 A C 2.042 179.502 177.584 -0.207 0.000 1.181 119 A CA 1.985 53.702 52.037 -0.533 0.000 0.627 119 A CB -1.020 17.332 19.000 -1.081 0.000 0.818 119 A HN 0.558 nan 8.150 nan 0.000 0.445 120 D N -0.615 119.747 120.400 -0.063 0.000 2.095 120 D HA -0.152 4.488 4.640 -0.000 0.000 0.192 120 D C 2.271 178.580 176.300 0.015 0.000 0.990 120 D CA 1.232 55.309 54.000 0.128 0.000 0.836 120 D CB -0.244 40.660 40.800 0.174 0.000 0.979 120 D HN 0.260 nan 8.370 nan 0.000 0.447 121 R N 0.420 120.911 120.500 -0.014 0.000 2.113 121 R HA -0.184 4.156 4.340 -0.000 0.000 0.244 121 R C 2.208 178.471 176.300 -0.061 0.000 1.142 121 R CA 1.382 57.461 56.100 -0.035 0.000 0.953 121 R CB -0.839 29.441 30.300 -0.033 0.000 0.860 121 R HN 0.205 nan 8.270 nan 0.000 0.438 122 A N 1.141 123.926 122.820 -0.059 0.000 1.877 122 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 122 A C 2.297 179.794 177.584 -0.146 0.000 1.186 122 A CA 1.440 53.457 52.037 -0.034 0.000 0.620 122 A CB -0.532 18.500 19.000 0.053 0.000 0.822 122 A HN 0.247 nan 8.150 nan 0.000 0.443 123 R N -0.491 119.836 120.500 -0.289 0.000 2.081 123 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 123 R C 2.056 178.095 176.300 -0.435 0.000 1.131 123 R CA 1.531 57.143 56.100 -0.814 0.000 0.960 123 R CB -0.254 29.733 30.300 -0.522 0.000 0.856 123 R HN 0.563 nan 8.270 nan 0.000 0.436 124 E N 0.061 120.133 120.200 -0.213 0.000 2.049 124 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 124 E C 1.809 178.318 176.600 -0.150 0.000 1.007 124 E CA 1.743 58.058 56.400 -0.142 0.000 0.809 124 E CB -0.194 29.458 29.700 -0.081 0.000 0.749 124 E HN 0.463 nan 8.360 nan 0.000 0.450 125 A N 0.554 123.288 122.820 -0.143 0.000 1.878 125 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 125 A C 2.262 179.745 177.584 -0.170 0.000 1.192 125 A CA 0.566 52.522 52.037 -0.135 0.000 0.619 125 A CB -0.388 18.551 19.000 -0.100 0.000 0.837 125 A HN 0.135 nan 8.150 nan 0.000 0.446 126 L N -0.133 120.998 121.223 -0.153 0.000 2.509 126 L HA 0.179 4.519 4.340 -0.000 0.000 0.222 126 L C 1.338 178.156 176.870 -0.087 0.000 1.123 126 L CA 0.022 54.799 54.840 -0.106 0.000 0.856 126 L CB -0.326 41.768 42.059 0.059 0.000 0.985 126 L HN 0.329 nan 8.230 nan 0.000 0.456 127 A N -0.297 122.417 122.820 -0.177 0.000 2.522 127 A HA 0.087 4.407 4.320 -0.000 0.000 0.256 127 A C 0.522 178.090 177.584 -0.028 0.000 1.086 127 A CA 0.021 52.012 52.037 -0.076 0.000 0.763 127 A CB -0.209 18.666 19.000 -0.209 0.000 1.024 127 A HN 0.218 nan 8.150 nan 0.000 0.502 128 F N 1.971 121.919 119.950 -0.003 0.000 2.416 128 F HA 0.314 4.841 4.527 -0.000 0.000 0.296 128 F C 1.493 177.294 175.800 0.002 0.000 1.099 128 F CA 1.337 59.339 58.000 0.003 0.000 1.427 128 F CB 0.012 39.023 39.000 0.019 0.000 1.079 128 F HN 0.658 nan 8.300 nan 0.000 0.536 129 A N 0.000 122.931 122.820 0.186 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.101 52.037 0.107 0.000 0.836 129 A CB 0.000 19.067 19.000 0.111 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486