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_H 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 0.047 0.000 0.831 4 S N -0.168 115.555 115.700 0.039 0.000 2.527 4 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 4 S C 1.837 176.458 174.600 0.034 0.000 0.985 4 S CA 1.954 60.174 58.200 0.032 0.000 0.921 4 S CB -0.537 62.683 63.200 0.034 0.000 0.772 4 S HN 1.726 nan 8.310 nan 0.000 0.529 5 S N 1.256 116.992 115.700 0.060 0.000 2.368 5 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 5 S C 1.656 176.272 174.600 0.027 0.000 1.030 5 S CA 0.996 59.248 58.200 0.086 0.000 0.999 5 S CB -0.662 62.611 63.200 0.122 0.000 0.844 5 S HN 0.645 nan 8.310 nan 0.000 0.459 6 E N 1.353 121.581 120.200 0.046 0.000 2.058 6 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 6 E C 2.390 179.047 176.600 0.096 0.000 0.997 6 E CA 1.097 57.539 56.400 0.070 0.000 0.801 6 E CB -0.231 29.550 29.700 0.135 0.000 0.746 6 E HN 0.511 nan 8.360 nan 0.000 0.450 7 R N 1.032 121.575 120.500 0.071 0.000 2.115 7 R HA -0.274 4.066 4.340 -0.000 0.000 0.239 7 R C 2.221 178.509 176.300 -0.019 0.000 1.133 7 R CA 2.147 58.280 56.100 0.055 0.000 0.935 7 R CB -0.197 30.104 30.300 0.002 0.000 0.853 7 R HN 0.042 nan 8.270 nan 0.000 0.433 8 E N 0.291 120.392 120.200 -0.165 0.000 2.058 8 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 8 E C 1.906 178.238 176.600 -0.447 0.000 0.997 8 E CA 1.401 57.555 56.400 -0.410 0.000 0.801 8 E CB -0.323 28.888 29.700 -0.815 0.000 0.746 8 E HN 0.267 nan 8.360 nan 0.000 0.450 9 L N -0.140 120.855 121.223 -0.379 0.000 1.978 9 L HA -0.263 4.077 4.340 -0.000 0.000 0.218 9 L C 1.921 178.625 176.870 -0.276 0.000 1.075 9 L CA 2.002 56.651 54.840 -0.318 0.000 0.767 9 L CB -0.962 40.878 42.059 -0.365 0.000 0.890 9 L HN 0.277 nan 8.230 nan 0.000 0.434 10 Y N 0.102 120.385 120.300 -0.029 0.000 2.181 10 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 10 Y C 2.739 178.660 175.900 0.036 0.000 1.146 10 Y CA 1.720 59.853 58.100 0.055 0.000 1.164 10 Y CB -0.708 37.749 38.460 -0.004 0.000 0.982 10 Y HN 0.406 nan 8.280 nan 0.000 0.515 11 E N 0.080 120.317 120.200 0.061 0.000 2.130 11 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 11 E C 2.251 178.806 176.600 -0.076 0.000 0.998 11 E CA 1.158 57.544 56.400 -0.023 0.000 0.806 11 E CB -0.170 29.480 29.700 -0.083 0.000 0.738 11 E HN 0.453 nan 8.360 nan 0.000 0.459 12 A N 1.487 124.244 122.820 -0.104 0.000 1.872 12 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 12 A C 2.040 179.533 177.584 -0.152 0.000 1.187 12 A CA 1.047 53.005 52.037 -0.131 0.000 0.614 12 A CB -1.328 17.626 19.000 -0.076 0.000 0.826 12 A HN 0.741 nan 8.150 nan 0.000 0.442 13 W N 1.080 122.256 121.300 -0.207 0.000 2.308 13 W HA -0.228 4.432 4.660 -0.000 0.000 0.301 13 W C 1.509 177.914 176.519 -0.190 0.000 1.220 13 W CA 2.205 59.444 57.345 -0.178 0.000 1.240 13 W CB -0.194 29.230 29.460 -0.059 0.000 1.142 13 W HN 0.195 nan 8.180 nan 0.000 0.521 14 V N 0.997 120.755 119.914 -0.259 0.000 2.343 14 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 14 V C 2.424 178.230 176.094 -0.480 0.000 1.051 14 V CA 2.446 64.530 62.300 -0.359 0.000 1.036 14 V CB -0.981 30.750 31.823 -0.152 0.000 0.654 14 V HN 0.221 nan 8.190 nan 0.000 0.451 15 E N -0.070 119.840 120.200 -0.483 0.000 2.017 15 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 15 E C 2.351 178.224 176.600 -1.212 0.000 0.997 15 E CA 1.390 57.389 56.400 -0.667 0.000 0.804 15 E CB -0.222 29.136 29.700 -0.571 0.000 0.757 15 E HN 0.383 nan 8.360 nan 0.000 0.448 16 L N 1.454 121.881 121.223 -1.327 0.000 2.064 16 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 16 L C 2.274 178.543 176.870 -1.002 0.000 1.077 16 L CA 1.655 55.643 54.840 -1.420 0.000 0.766 16 L CB -0.966 40.620 42.059 -0.788 0.000 0.890 16 L HN 0.328 nan 8.230 nan 0.000 0.435 17 L N -0.531 120.148 121.223 -0.907 0.000 1.976 17 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 17 L C 2.809 179.405 176.870 -0.456 0.000 1.071 17 L CA 1.724 56.169 54.840 -0.659 0.000 0.746 17 L CB -0.878 40.747 42.059 -0.723 0.000 0.890 17 L HN 0.346 nan 8.230 nan 0.000 0.432 18 S N -0.727 114.708 115.700 -0.442 0.000 2.399 18 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 18 S C 1.799 176.353 174.600 -0.077 0.000 1.063 18 S CA 1.884 59.931 58.200 -0.254 0.000 1.070 18 S CB -0.410 62.676 63.200 -0.190 0.000 0.904 18 S HN 0.382 nan 8.310 nan 0.000 0.456 19 W N 1.218 122.345 121.300 -0.287 0.000 2.332 19 W HA -0.025 4.635 4.660 0.000 0.000 0.321 19 W C 2.674 179.025 176.519 -0.279 0.000 1.219 19 W CA 0.802 57.976 57.345 -0.285 0.000 1.277 19 W CB -1.676 27.424 29.460 -0.600 0.000 1.161 19 W HN 0.381 nan 8.180 nan 0.000 0.476 20 M N -0.095 119.460 119.600 -0.075 0.000 2.089 20 M HA -0.279 4.201 4.480 -0.000 0.000 0.257 20 M C 2.194 178.518 176.300 0.040 0.000 1.071 20 M CA 1.868 57.230 55.300 0.103 0.000 1.096 20 M CB -0.774 31.969 32.600 0.239 0.000 1.330 20 M HN -0.035 nan 8.290 nan 0.000 0.403 21 R N -0.131 120.166 120.500 -0.337 0.000 2.073 21 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 21 R C 2.146 178.376 176.300 -0.117 0.000 1.134 21 R CA 1.655 57.446 56.100 -0.514 0.000 0.952 21 R CB -0.552 29.372 30.300 -0.627 0.000 0.850 21 R HN 0.531 nan 8.270 nan 0.000 0.433 22 E N 0.175 120.378 120.200 0.005 0.000 2.038 22 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 22 E C 1.852 178.579 176.600 0.211 0.000 1.000 22 E CA 1.414 57.894 56.400 0.133 0.000 0.803 22 E CB -0.225 29.633 29.700 0.262 0.000 0.750 22 E HN 0.308 nan 8.360 nan 0.000 0.448 23 Y N 0.413 120.797 120.300 0.140 0.000 2.274 23 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 23 Y C 1.857 177.853 175.900 0.160 0.000 1.145 23 Y CA 1.521 59.727 58.100 0.176 0.000 1.203 23 Y CB -0.362 38.059 38.460 -0.065 0.000 0.984 23 Y HN 0.151 nan 8.280 nan 0.000 0.533 24 A N -0.051 122.945 122.820 0.293 0.000 1.874 24 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 24 A C 2.226 179.871 177.584 0.102 0.000 1.189 24 A CA 1.392 53.579 52.037 0.250 0.000 0.615 24 A CB -0.773 18.417 19.000 0.316 0.000 0.830 24 A HN 0.504 nan 8.150 nan 0.000 0.443 25 Q N 0.010 119.847 119.800 0.061 0.000 2.167 25 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 25 Q C 2.081 178.085 176.000 0.006 0.000 0.970 25 Q CA 1.616 57.437 55.803 0.029 0.000 0.855 25 Q CB -0.305 28.438 28.738 0.009 0.000 0.911 25 Q HN 0.549 nan 8.270 nan 0.000 0.438 26 A N 0.908 123.723 122.820 -0.009 0.000 1.897 26 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 26 A C 1.818 179.345 177.584 -0.094 0.000 1.181 26 A CA 1.055 53.068 52.037 -0.040 0.000 0.620 26 A CB -0.037 18.954 19.000 -0.016 0.000 0.821 26 A HN 0.158 nan 8.150 nan 0.000 0.443 27 K N -0.987 119.305 120.400 -0.179 0.000 2.387 27 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 27 K C 0.898 177.464 176.600 -0.056 0.000 1.022 27 K CA 0.643 56.820 56.287 -0.182 0.000 1.128 27 K CB 0.077 32.331 32.500 -0.409 0.000 0.853 27 K HN 0.724 nan 8.250 nan 0.000 0.523 28 G N 1.759 110.553 108.800 -0.010 0.000 2.198 28 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 28 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 28 G C -0.059 174.890 174.900 0.082 0.000 1.025 28 G CA 0.515 45.635 45.100 0.033 0.000 0.769 28 G HN 0.251 nan 8.290 nan 0.000 0.507 29 V N 0.089 120.084 119.914 0.134 0.000 2.667 29 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 29 V C 0.776 177.009 176.094 0.231 0.000 1.048 29 V CA -1.365 61.073 62.300 0.231 0.000 0.928 29 V CB 1.595 33.659 31.823 0.402 0.000 1.004 29 V HN 0.330 nan 8.190 nan 0.000 0.444 30 R N 4.203 124.828 120.500 0.208 0.000 2.316 30 R HA 0.206 4.546 4.340 -0.000 0.000 0.314 30 R C -1.040 175.367 176.300 0.178 0.000 1.069 30 R CA -0.106 56.097 56.100 0.171 0.000 0.959 30 R CB 0.640 31.008 30.300 0.113 0.000 0.987 30 R HN 0.642 nan 8.270 nan 0.000 0.446 31 F N 2.848 122.826 119.950 0.046 0.000 2.399 31 F HA 0.348 4.875 4.527 -0.000 0.000 0.334 31 F C -0.423 175.374 175.800 -0.006 0.000 1.097 31 F CA -0.613 57.395 58.000 0.013 0.000 1.076 31 F CB 1.126 40.141 39.000 0.026 0.000 1.162 31 F HN 0.518 nan 8.300 nan 0.000 0.495 32 E N 5.463 125.179 120.200 -0.806 0.000 2.321 32 E HA 0.192 4.542 4.350 -0.000 0.000 0.278 32 E C -1.724 174.486 176.600 -0.650 0.000 0.902 32 E CA -0.972 55.130 56.400 -0.496 0.000 0.758 32 E CB 1.574 31.134 29.700 -0.233 0.000 1.213 32 E HN 0.740 nan 8.360 nan 0.000 0.426 33 K N 3.487 123.709 120.400 -0.297 0.000 2.349 33 K HA 0.043 4.363 4.320 -0.000 0.000 0.288 33 K C 0.216 176.734 176.600 -0.137 0.000 1.058 33 K CA 0.112 56.300 56.287 -0.166 0.000 0.953 33 K CB 0.987 33.489 32.500 0.003 0.000 0.997 33 K HN 0.503 nan 8.250 nan 0.000 0.477 34 E N 2.917 123.036 120.200 -0.134 0.000 2.140 34 E HA 0.147 4.497 4.350 -0.000 0.000 0.191 34 E C -0.761 175.800 176.600 -0.066 0.000 0.973 34 E CA 0.827 57.165 56.400 -0.103 0.000 0.829 34 E CB 0.562 30.196 29.700 -0.111 0.000 0.781 34 E HN 0.674 nan 8.360 nan 0.000 0.466 35 A N 0.171 122.958 122.820 -0.055 0.000 2.582 35 A HA 0.463 4.783 4.320 -0.000 0.000 0.297 35 A C -1.684 175.872 177.584 -0.047 0.000 1.059 35 A CA -0.897 51.110 52.037 -0.050 0.000 0.705 35 A CB 0.895 19.855 19.000 -0.067 0.000 1.279 35 A HN 0.040 nan 8.150 nan 0.000 0.404 36 D N 0.542 120.932 120.400 -0.017 0.000 2.277 36 D HA 0.605 5.245 4.640 -0.000 0.000 0.250 36 D C -0.369 175.964 176.300 0.055 0.000 1.032 36 D CA -0.022 54.007 54.000 0.047 0.000 0.947 36 D CB 0.406 41.235 40.800 0.049 0.000 1.159 36 D HN 0.344 nan 8.370 nan 0.000 0.460 37 F N 1.264 121.204 119.950 -0.017 0.000 2.612 37 F HA 0.090 4.617 4.527 -0.000 0.000 0.389 37 F C -1.241 174.566 175.800 0.012 0.000 1.055 37 F CA -1.263 56.748 58.000 0.018 0.000 1.232 37 F CB 0.089 39.136 39.000 0.079 0.000 1.044 37 F HN 0.351 nan 8.300 nan 0.000 0.560 38 P HA -0.181 nan 4.420 nan 0.000 0.217 38 P C 1.493 178.848 177.300 0.091 0.000 1.151 38 P CA 1.177 64.277 63.100 0.000 0.000 0.828 38 P CB 0.083 31.857 31.700 0.123 0.000 0.788 39 D N -1.618 118.906 120.400 0.208 0.000 2.397 39 D HA -0.215 4.425 4.640 -0.000 0.000 0.219 39 D C 1.008 177.430 176.300 0.204 0.000 0.975 39 D CA 0.991 55.094 54.000 0.172 0.000 0.940 39 D CB -0.138 40.765 40.800 0.172 0.000 0.884 39 D HN 0.170 nan 8.370 nan 0.000 0.505 40 F N -0.355 119.612 119.950 0.030 0.000 2.581 40 F HA 0.244 4.771 4.527 0.000 0.000 0.278 40 F C 2.006 177.692 175.800 -0.190 0.000 1.000 40 F CA -0.289 57.643 58.000 -0.113 0.000 1.230 40 F CB -0.270 38.597 39.000 -0.223 0.000 1.008 40 F HN -0.242 nan 8.300 nan 0.000 0.695 41 I N 0.351 120.893 120.570 -0.046 0.000 2.151 41 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 41 I C 1.168 177.034 176.117 -0.419 0.000 1.080 41 I CA 1.733 62.843 61.300 -0.316 0.000 1.339 41 I CB -0.459 37.179 38.000 -0.602 0.000 1.039 41 I HN 0.189 nan 8.210 nan 0.000 0.409 42 Y N 0.716 120.989 120.300 -0.045 0.000 2.493 42 Y HA 0.184 4.734 4.550 -0.000 0.000 0.275 42 Y C 1.230 177.072 175.900 -0.097 0.000 1.183 42 Y CA -0.619 57.446 58.100 -0.059 0.000 1.258 42 Y CB -0.714 37.740 38.460 -0.009 0.000 1.108 42 Y HN 0.094 nan 8.280 nan 0.000 0.521 43 R N 1.835 122.261 120.500 -0.123 0.000 2.594 43 R HA 0.385 4.725 4.340 -0.000 0.000 0.272 43 R C -1.172 175.035 176.300 -0.155 0.000 1.074 43 R CA 0.223 56.236 56.100 -0.144 0.000 1.105 43 R CB 0.338 30.452 30.300 -0.310 0.000 1.008 43 R HN 0.291 nan 8.270 nan 0.000 0.472 44 M N 3.261 122.809 119.600 -0.086 0.000 2.284 44 M HA 0.130 4.610 4.480 -0.000 0.000 0.281 44 M C 0.160 176.428 176.300 -0.053 0.000 1.083 44 M CA -0.537 54.718 55.300 -0.075 0.000 0.965 44 M CB 2.203 34.785 32.600 -0.030 0.000 1.717 44 M HN 0.848 nan 8.290 nan 0.000 0.479 45 E N 0.121 120.284 120.200 -0.060 0.000 2.879 45 E HA -0.281 4.069 4.350 -0.000 0.000 0.264 45 E C -0.989 175.599 176.600 -0.020 0.000 1.161 45 E CA 1.535 57.913 56.400 -0.037 0.000 0.743 45 E CB -0.876 28.810 29.700 -0.024 0.000 1.359 45 E HN 0.861 nan 8.360 nan 0.000 0.446 46 R N 0.883 121.371 120.500 -0.019 0.000 2.608 46 R HA 0.499 4.839 4.340 -0.000 0.000 0.255 46 R C -1.779 174.534 176.300 0.022 0.000 1.086 46 R CA -1.163 54.943 56.100 0.010 0.000 1.125 46 R CB 0.526 30.842 30.300 0.027 0.000 1.193 46 R HN 0.129 nan 8.270 nan 0.000 0.553 47 P HA 0.090 nan 4.420 nan 0.000 0.275 47 P C -1.471 175.909 177.300 0.133 0.000 1.266 47 P CA 0.029 63.164 63.100 0.060 0.000 0.793 47 P CB 0.643 32.364 31.700 0.035 0.000 1.074 48 Y N 0.334 120.610 120.300 -0.040 0.000 2.072 48 Y HA 0.108 4.658 4.550 -0.000 0.000 0.311 48 Y C -1.285 174.589 175.900 -0.043 0.000 1.223 48 Y CA -0.682 57.389 58.100 -0.049 0.000 1.599 48 Y CB -0.149 38.305 38.460 -0.011 0.000 1.302 48 Y HN 0.386 nan 8.280 nan 0.000 0.372 49 D N 3.235 123.570 120.400 -0.108 0.000 2.535 49 D HA 0.198 4.838 4.640 -0.000 0.000 0.229 49 D C -0.194 176.004 176.300 -0.170 0.000 1.238 49 D CA -0.135 53.832 54.000 -0.054 0.000 0.824 49 D CB 0.592 41.358 40.800 -0.056 0.000 1.045 49 D HN 0.385 nan 8.370 nan 0.000 0.500 50 L N 0.642 121.591 121.223 -0.458 0.000 2.380 50 L HA 0.311 4.651 4.340 -0.000 0.000 0.273 50 L C -1.261 175.521 176.870 -0.147 0.000 1.138 50 L CA -1.528 53.008 54.840 -0.508 0.000 0.832 50 L CB 1.191 42.593 42.059 -1.096 0.000 1.124 50 L HN -0.214 nan 8.230 nan 0.000 0.454 51 P HA -0.149 nan 4.420 nan 0.000 0.212 51 P C -0.361 176.940 177.300 0.002 0.000 1.174 51 P CA 1.606 64.697 63.100 -0.015 0.000 0.934 51 P CB 0.020 31.729 31.700 0.016 0.000 0.791 52 T N -4.251 110.308 114.554 0.009 0.000 2.910 52 T HA 0.410 4.760 4.350 -0.000 0.000 0.287 52 T C 0.877 175.511 174.700 -0.110 0.000 1.050 52 T CA -0.137 61.955 62.100 -0.013 0.000 1.011 52 T CB 1.317 70.234 68.868 0.082 0.000 1.195 52 T HN 0.088 nan 8.240 nan 0.000 0.540 53 T N -1.863 112.582 114.554 -0.182 0.000 3.014 53 T HA 0.291 4.641 4.350 -0.000 0.000 0.250 53 T C 0.786 175.646 174.700 0.266 0.000 1.060 53 T CA -0.301 61.608 62.100 -0.319 0.000 1.040 53 T CB -0.280 68.138 68.868 -0.750 0.000 0.971 53 T HN 0.596 nan 8.240 nan 0.000 0.497 54 I N 1.802 122.556 120.570 0.307 0.000 2.471 54 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 54 I C 1.014 177.503 176.117 0.621 0.000 1.079 54 I CA -0.384 61.140 61.300 0.374 0.000 1.398 54 I CB 1.090 39.250 38.000 0.266 0.000 1.403 54 I HN 0.204 nan 8.210 nan 0.000 0.530 55 M N 5.441 125.115 119.600 0.124 0.000 2.470 55 M HA 0.230 4.710 4.480 -0.000 0.000 0.262 55 M C -0.504 175.684 176.300 -0.187 0.000 1.211 55 M CA 0.516 55.553 55.300 -0.438 0.000 1.125 55 M CB 0.761 32.598 32.600 -1.271 0.000 1.480 55 M HN 0.535 nan 8.290 nan 0.000 0.541 56 T N 1.416 115.976 114.554 0.010 0.000 2.985 56 T HA 0.712 5.062 4.350 -0.000 0.000 0.315 56 T C -0.845 173.889 174.700 0.056 0.000 1.001 56 T CA -0.629 61.491 62.100 0.033 0.000 1.016 56 T CB 1.528 70.347 68.868 -0.081 0.000 0.993 56 T HN 0.277 nan 8.240 nan 0.000 0.454 57 A N 2.665 125.560 122.820 0.125 0.000 2.309 57 A HA 1.027 5.347 4.320 -0.000 0.000 0.317 57 A C 0.082 177.549 177.584 -0.195 0.000 1.134 57 A CA -0.705 51.256 52.037 -0.126 0.000 0.866 57 A CB 1.301 20.240 19.000 -0.102 0.000 1.329 57 A HN 1.122 nan 8.150 nan 0.000 0.477 58 S N -1.261 114.183 115.700 -0.426 0.000 2.611 58 S HA 0.671 5.141 4.470 -0.000 0.000 0.268 58 S C -1.642 172.714 174.600 -0.407 0.000 1.156 58 S CA -0.681 57.313 58.200 -0.344 0.000 0.817 58 S CB 0.587 63.610 63.200 -0.295 0.000 1.122 58 S HN 0.787 nan 8.310 nan 0.000 0.466 59 L N 1.963 122.919 121.223 -0.445 0.000 2.372 59 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 59 L C -0.413 175.957 176.870 -0.835 0.000 0.989 59 L CA -0.362 54.175 54.840 -0.504 0.000 0.841 59 L CB 1.896 43.605 42.059 -0.584 0.000 1.225 59 L HN 0.728 nan 8.230 nan 0.000 0.414 60 S N 0.583 116.087 115.700 -0.326 0.000 2.681 60 S HA 0.459 4.929 4.470 -0.000 0.000 0.299 60 S C -0.491 174.270 174.600 0.269 0.000 1.113 60 S CA -0.889 57.245 58.200 -0.111 0.000 1.013 60 S CB 2.013 65.174 63.200 -0.065 0.000 1.076 60 S HN 0.739 nan 8.310 nan 0.000 0.534 61 D N 0.285 120.906 120.400 0.369 0.000 2.430 61 D HA 0.401 5.041 4.640 -0.000 0.000 0.285 61 D C 1.565 177.980 176.300 0.192 0.000 1.210 61 D CA -0.183 54.029 54.000 0.354 0.000 1.080 61 D CB -0.671 40.325 40.800 0.327 0.000 1.134 61 D HN 0.469 nan 8.370 nan 0.000 0.562 62 G N -1.063 107.827 108.800 0.150 0.000 2.404 62 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 62 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 62 G C 1.349 176.292 174.900 0.072 0.000 1.174 62 G CA 0.443 45.603 45.100 0.100 0.000 0.780 62 G HN 0.285 nan 8.290 nan 0.000 0.537 63 L N 0.544 121.807 121.223 0.067 0.000 2.395 63 L HA 0.291 4.631 4.340 -0.000 0.000 0.218 63 L C 2.339 179.208 176.870 -0.002 0.000 1.130 63 L CA 1.242 56.095 54.840 0.021 0.000 0.826 63 L CB -0.302 41.754 42.059 -0.005 0.000 0.941 63 L HN 0.488 nan 8.230 nan 0.000 0.451 64 G N -2.325 106.488 108.800 0.022 0.000 2.491 64 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.203 64 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.203 64 G C 0.284 175.176 174.900 -0.013 0.000 1.052 64 G CA -0.345 44.756 45.100 0.001 0.000 0.675 64 G HN 0.222 nan 8.290 nan 0.000 0.504 65 E N 2.796 122.957 120.200 -0.064 0.000 3.197 65 E HA 0.068 4.418 4.350 -0.000 0.000 0.251 65 E C -2.194 174.422 176.600 0.028 0.000 0.912 65 E CA 0.078 56.422 56.400 -0.094 0.000 0.960 65 E CB 0.433 29.947 29.700 -0.311 0.000 0.897 65 E HN 0.281 nan 8.360 nan 0.000 0.550 66 P HA -0.025 nan 4.420 nan 0.000 0.272 66 P C 0.003 177.316 177.300 0.021 0.000 1.223 66 P CA 0.127 63.168 63.100 -0.098 0.000 0.784 66 P CB 0.241 31.854 31.700 -0.145 0.000 0.923 67 F N 1.103 121.057 119.950 0.005 0.000 2.825 67 F HA 0.575 5.102 4.527 -0.000 0.000 0.322 67 F C -0.804 174.966 175.800 -0.049 0.000 1.127 67 F CA -0.543 57.458 58.000 0.002 0.000 1.164 67 F CB 0.452 39.471 39.000 0.031 0.000 1.101 67 F HN 0.047 nan 8.300 nan 0.000 0.529 68 L N 2.736 123.769 121.223 -0.315 0.000 2.847 68 L HA 0.490 4.830 4.340 -0.000 0.000 0.261 68 L C -2.322 174.422 176.870 -0.210 0.000 0.926 68 L CA -0.305 54.395 54.840 -0.234 0.000 1.010 68 L CB 1.960 43.841 42.059 -0.298 0.000 1.538 68 L HN 0.248 nan 8.230 nan 0.000 0.465 69 L N 4.280 125.437 121.223 -0.109 0.000 2.381 69 L HA 0.849 5.189 4.340 -0.000 0.000 0.274 69 L C -0.058 176.824 176.870 0.019 0.000 0.988 69 L CA -0.487 54.313 54.840 -0.067 0.000 0.824 69 L CB 1.994 44.010 42.059 -0.071 0.000 1.263 69 L HN 0.780 nan 8.230 nan 0.000 0.410 70 A N 3.037 125.915 122.820 0.097 0.000 2.355 70 A HA 0.807 5.127 4.320 -0.000 0.000 0.317 70 A C -1.416 176.374 177.584 0.343 0.000 1.094 70 A CA -0.460 51.735 52.037 0.262 0.000 0.764 70 A CB 1.122 20.330 19.000 0.346 0.000 1.230 70 A HN 0.737 nan 8.150 nan 0.000 0.448 71 D N 0.960 121.409 120.400 0.081 0.000 2.886 71 D HA 0.380 5.020 4.640 -0.000 0.000 0.216 71 D C -1.576 174.271 176.300 -0.755 0.000 1.256 71 D CA -0.292 53.476 54.000 -0.387 0.000 0.844 71 D CB 1.353 42.009 40.800 -0.240 0.000 1.669 71 D HN 0.596 nan 8.370 nan 0.000 0.513 72 V N 0.997 120.128 119.914 -1.305 0.000 2.850 72 V HA 0.666 4.786 4.120 -0.000 0.000 0.315 72 V C -0.056 175.718 176.094 -0.533 0.000 1.064 72 V CA -0.257 61.480 62.300 -0.939 0.000 0.979 72 V CB 1.775 32.856 31.823 -1.236 0.000 1.039 72 V HN 0.791 nan 8.190 nan 0.000 0.452 73 S N 6.054 121.581 115.700 -0.287 0.000 2.565 73 S HA 0.537 5.007 4.470 -0.000 0.000 0.274 73 S C -2.572 172.097 174.600 0.115 0.000 1.309 73 S CA -1.142 56.991 58.200 -0.112 0.000 1.043 73 S CB 0.963 64.131 63.200 -0.054 0.000 0.939 73 S HN 0.817 nan 8.310 nan 0.000 0.504 74 P HA 0.057 nan 4.420 nan 0.000 0.268 74 P C 0.631 178.104 177.300 0.288 0.000 1.208 74 P CA -0.440 62.866 63.100 0.343 0.000 0.777 74 P CB 0.571 32.397 31.700 0.210 0.000 0.875 75 R N 1.468 122.052 120.500 0.140 0.000 2.211 75 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 75 R C 0.868 177.303 176.300 0.224 0.000 1.144 75 R CA 1.526 57.646 56.100 0.033 0.000 0.992 75 R CB -0.973 29.147 30.300 -0.300 0.000 0.869 75 R HN 0.477 nan 8.270 nan 0.000 0.462 76 H N -0.120 118.995 119.070 0.076 0.000 2.549 76 H HA 0.465 5.021 4.556 -0.000 0.000 0.279 76 H C 0.283 175.649 175.328 0.064 0.000 1.018 76 H CA -0.342 55.742 56.048 0.061 0.000 1.175 76 H CB 0.347 30.146 29.762 0.061 0.000 1.485 76 H HN 0.398 nan 8.280 nan 0.000 0.543 77 A N 0.173 123.106 122.820 0.189 0.000 2.248 77 A HA 0.578 4.898 4.320 -0.000 0.000 0.316 77 A C 0.141 177.784 177.584 0.097 0.000 1.101 77 A CA -0.481 51.628 52.037 0.120 0.000 0.875 77 A CB 1.329 20.385 19.000 0.094 0.000 1.207 77 A HN 0.155 nan 8.150 nan 0.000 0.504 78 K N -1.152 119.290 120.400 0.070 0.000 2.258 78 K HA 0.636 4.956 4.320 -0.000 0.000 0.236 78 K C -0.680 175.958 176.600 0.063 0.000 1.008 78 K CA -0.689 55.634 56.287 0.061 0.000 0.869 78 K CB 0.692 33.219 32.500 0.045 0.000 1.171 78 K HN 0.613 nan 8.250 nan 0.000 0.447 79 L N 0.965 122.227 121.223 0.065 0.000 3.677 79 L HA -0.250 4.090 4.340 -0.000 0.000 0.464 79 L C -0.796 176.132 176.870 0.096 0.000 1.278 79 L CA 0.953 55.843 54.840 0.084 0.000 0.806 79 L CB -1.688 40.420 42.059 0.083 0.000 1.610 79 L HN 0.639 nan 8.230 nan 0.000 0.867 80 K N 1.552 121.999 120.400 0.079 0.000 2.485 80 K HA 0.405 4.725 4.320 -0.000 0.000 0.277 80 K C 0.796 177.420 176.600 0.040 0.000 0.990 80 K CA -0.076 56.234 56.287 0.039 0.000 0.994 80 K CB 0.582 33.094 32.500 0.019 0.000 0.906 80 K HN 0.356 nan 8.250 nan 0.000 0.488 81 R N 2.413 122.872 120.500 -0.068 0.000 2.709 81 R HA 0.325 4.665 4.340 -0.000 0.000 0.270 81 R C -1.850 174.306 176.300 -0.241 0.000 1.038 81 R CA -0.731 55.280 56.100 -0.148 0.000 0.872 81 R CB 0.385 30.585 30.300 -0.167 0.000 1.259 81 R HN 0.728 nan 8.270 nan 0.000 0.473 82 I N 1.198 121.626 120.570 -0.235 0.000 2.378 82 I HA 0.737 4.907 4.170 -0.000 0.000 0.291 82 I C -0.633 175.373 176.117 -0.186 0.000 0.992 82 I CA -0.479 60.691 61.300 -0.216 0.000 1.154 82 I CB 1.834 39.800 38.000 -0.057 0.000 1.315 82 I HN 0.824 nan 8.210 nan 0.000 0.448 83 G N 7.491 116.163 108.800 -0.214 0.000 2.473 83 G HA2 0.683 4.643 3.960 -0.000 0.000 0.321 83 G HA3 0.683 4.643 3.960 -0.000 0.000 0.321 83 G C -1.409 173.474 174.900 -0.029 0.000 1.200 83 G CA -0.766 44.212 45.100 -0.202 0.000 0.963 83 G HN 0.599 nan 8.290 nan 0.000 0.483 84 L N 0.874 122.103 121.223 0.009 0.000 2.362 84 L HA 0.742 5.082 4.340 -0.000 0.000 0.271 84 L C -0.094 176.774 176.870 -0.003 0.000 1.002 84 L CA -1.111 53.758 54.840 0.049 0.000 0.818 84 L CB 2.342 44.455 42.059 0.091 0.000 1.298 84 L HN 0.342 nan 8.230 nan 0.000 0.420 85 R N 3.043 123.511 120.500 -0.052 0.000 2.548 85 R HA 0.513 4.853 4.340 -0.000 0.000 0.280 85 R C -1.968 174.244 176.300 -0.148 0.000 1.061 85 R CA -0.581 55.429 56.100 -0.151 0.000 0.915 85 R CB 1.993 32.207 30.300 -0.143 0.000 1.210 85 R HN 0.608 nan 8.270 nan 0.000 0.442 86 L N 6.281 127.394 121.223 -0.184 0.000 2.277 86 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 86 L C -1.999 174.803 176.870 -0.113 0.000 1.028 86 L CA -1.947 52.828 54.840 -0.107 0.000 0.835 86 L CB 1.610 43.620 42.059 -0.082 0.000 1.215 86 L HN 0.317 nan 8.230 nan 0.000 0.425 87 P HA 0.048 nan 4.420 nan 0.000 0.271 87 P C 0.385 177.683 177.300 -0.003 0.000 1.233 87 P CA 0.011 63.099 63.100 -0.021 0.000 0.795 87 P CB 0.387 32.100 31.700 0.022 0.000 0.936 88 R N -0.963 119.548 120.500 0.019 0.000 4.183 88 R HA -0.273 4.067 4.340 -0.000 0.000 0.408 88 R C 0.231 176.488 176.300 -0.071 0.000 0.870 88 R CA 1.767 57.879 56.100 0.021 0.000 1.788 88 R CB -2.139 28.213 30.300 0.085 0.000 2.415 88 R HN 0.597 nan 8.270 nan 0.000 0.490 89 A N 1.351 124.089 122.820 -0.138 0.000 2.664 89 A HA 0.408 4.728 4.320 -0.000 0.000 0.338 89 A C -0.406 176.962 177.584 -0.360 0.000 1.280 89 A CA -0.359 51.475 52.037 -0.338 0.000 0.809 89 A CB -0.125 18.723 19.000 -0.252 0.000 1.114 89 A HN 0.430 nan 8.150 nan 0.000 0.479 90 H N 0.532 119.632 119.070 0.050 0.000 5.172 90 H HA -0.032 4.524 4.556 -0.000 0.000 0.156 90 H C -0.542 174.854 175.328 0.114 0.000 0.434 90 H CA 0.570 56.691 56.048 0.122 0.000 1.266 90 H CB -1.421 28.417 29.762 0.126 0.000 1.408 90 H HN 0.415 nan 8.280 nan 0.000 0.990 91 I N 2.990 123.586 120.570 0.044 0.000 2.529 91 I HA 0.225 4.395 4.170 -0.000 0.000 0.284 91 I C -0.782 175.249 176.117 -0.144 0.000 1.088 91 I CA -0.716 60.614 61.300 0.051 0.000 1.062 91 I CB 1.216 39.208 38.000 -0.013 0.000 1.218 91 I HN 0.491 nan 8.210 nan 0.000 0.442 92 H N 5.835 124.964 119.070 0.098 0.000 2.589 92 H HA 0.652 5.208 4.556 -0.000 0.000 0.351 92 H C -1.131 174.296 175.328 0.165 0.000 1.074 92 H CA -0.657 55.467 56.048 0.126 0.000 1.203 92 H CB 1.965 31.825 29.762 0.163 0.000 1.558 92 H HN 0.290 nan 8.280 nan 0.000 0.522 93 L N 3.230 124.604 121.223 0.252 0.000 2.346 93 L HA 0.376 4.716 4.340 -0.000 0.000 0.276 93 L C -0.585 176.429 176.870 0.240 0.000 1.006 93 L CA -0.438 54.538 54.840 0.226 0.000 0.817 93 L CB 1.117 43.254 42.059 0.129 0.000 1.272 93 L HN 0.691 nan 8.230 nan 0.000 0.421 94 H N 1.897 120.976 119.070 0.014 0.000 2.539 94 H HA 0.774 5.330 4.556 -0.000 0.000 0.332 94 H C -0.544 174.687 175.328 -0.161 0.000 1.031 94 H CA -0.615 55.380 56.048 -0.089 0.000 1.206 94 H CB 1.749 31.450 29.762 -0.101 0.000 1.446 94 H HN 0.658 nan 8.280 nan 0.000 0.496 95 A N 4.455 127.187 122.820 -0.146 0.000 2.303 95 A HA 0.503 4.823 4.320 -0.000 0.000 0.320 95 A C -0.668 176.783 177.584 -0.221 0.000 1.192 95 A CA -0.623 51.358 52.037 -0.095 0.000 0.821 95 A CB 0.525 19.544 19.000 0.033 0.000 1.188 95 A HN 0.740 nan 8.150 nan 0.000 0.492 96 H N 0.099 119.225 119.070 0.094 0.000 2.693 96 H HA 0.461 5.017 4.556 -0.000 0.000 0.348 96 H C -1.613 173.782 175.328 0.112 0.000 1.222 96 H CA -0.172 55.927 56.048 0.084 0.000 1.270 96 H CB 1.645 31.444 29.762 0.062 0.000 1.798 96 H HN 0.689 nan 8.280 nan 0.000 0.592 97 Y N 0.570 120.957 120.300 0.145 0.000 2.393 97 Y HA 0.260 4.810 4.550 0.000 0.000 0.341 97 Y C -0.543 175.400 175.900 0.071 0.000 0.988 97 Y CA -0.490 57.658 58.100 0.080 0.000 1.078 97 Y CB 1.266 39.747 38.460 0.035 0.000 1.203 97 Y HN 0.437 nan 8.280 nan 0.000 0.453 98 E N 6.949 126.716 120.200 -0.722 0.000 2.256 98 E HA 0.315 4.665 4.350 -0.000 0.000 0.268 98 E C -2.840 173.472 176.600 -0.480 0.000 0.877 98 E CA -2.310 53.857 56.400 -0.389 0.000 0.757 98 E CB 2.184 31.750 29.700 -0.223 0.000 1.183 98 E HN 0.389 nan 8.360 nan 0.000 0.418 99 P HA 0.028 nan 4.420 nan 0.000 0.267 99 P C 0.770 178.047 177.300 -0.039 0.000 1.205 99 P CA 0.877 63.980 63.100 0.005 0.000 0.765 99 P CB 0.881 32.617 31.700 0.060 0.000 0.828 100 G N 4.574 113.374 108.800 0.001 0.000 5.045 100 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.229 100 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.229 100 G C 1.285 176.168 174.900 -0.029 0.000 1.440 100 G CA 0.246 45.346 45.100 0.001 0.000 0.936 100 G HN 0.456 nan 8.290 nan 0.000 0.690 101 K N 2.492 122.850 120.400 -0.070 0.000 2.147 101 K HA 0.242 4.562 4.320 -0.000 0.000 0.205 101 K C 1.862 178.400 176.600 -0.102 0.000 1.049 101 K CA 2.043 58.290 56.287 -0.067 0.000 0.936 101 K CB -0.977 31.482 32.500 -0.067 0.000 0.722 101 K HN 2.040 nan 8.250 nan 0.000 0.446 102 G N 0.782 109.422 108.800 -0.267 0.000 2.508 102 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 102 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 102 G C -0.898 173.744 174.900 -0.430 0.000 1.287 102 G CA -0.205 44.679 45.100 -0.361 0.000 0.916 102 G HN 0.250 nan 8.290 nan 0.000 0.574 103 L N 1.298 122.508 121.223 -0.022 0.000 2.485 103 L HA 0.556 4.896 4.340 -0.000 0.000 0.279 103 L C 0.908 177.834 176.870 0.094 0.000 1.124 103 L CA 0.343 55.256 54.840 0.122 0.000 0.888 103 L CB 0.297 42.511 42.059 0.257 0.000 1.217 103 L HN 1.454 nan 8.230 nan 0.000 0.464 104 V N 1.672 121.626 119.914 0.067 0.000 3.019 104 V HA 0.731 4.851 4.120 -0.000 0.000 0.317 104 V C 0.451 176.617 176.094 0.119 0.000 1.094 104 V CA 0.084 62.435 62.300 0.086 0.000 1.000 104 V CB 1.636 33.490 31.823 0.051 0.000 1.060 104 V HN 0.725 nan 8.190 nan 0.000 0.443 105 T N -1.292 113.333 114.554 0.118 0.000 3.275 105 T HA 0.739 5.089 4.350 -0.000 0.000 0.265 105 T C 0.782 175.560 174.700 0.130 0.000 0.978 105 T CA 0.517 62.692 62.100 0.125 0.000 0.923 105 T CB -0.295 68.644 68.868 0.118 0.000 1.126 105 T HN 2.107 nan 8.240 nan 0.000 0.538 106 G N 2.334 111.219 108.800 0.142 0.000 1.676 106 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.199 106 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.199 106 G C 0.372 175.315 174.900 0.071 0.000 1.990 106 G CA -0.080 45.089 45.100 0.114 0.000 1.393 106 G HN 0.338 nan 8.290 nan 0.000 0.449 107 K N -0.440 119.992 120.400 0.053 0.000 2.435 107 K HA 0.402 4.722 4.320 -0.000 0.000 0.199 107 K C -0.020 176.602 176.600 0.037 0.000 1.153 107 K CA -0.118 56.189 56.287 0.034 0.000 0.974 107 K CB 1.106 33.621 32.500 0.025 0.000 0.997 107 K HN 0.242 nan 8.250 nan 0.000 0.547 108 I N 3.278 123.878 120.570 0.049 0.000 2.371 108 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 108 I C -2.430 173.727 176.117 0.068 0.000 1.028 108 I CA -2.578 58.754 61.300 0.053 0.000 1.345 108 I CB 0.502 38.536 38.000 0.056 0.000 1.407 108 I HN -0.143 nan 8.210 nan 0.000 0.501 109 P HA 0.087 nan 4.420 nan 0.000 0.269 109 P C -0.791 176.583 177.300 0.123 0.000 1.215 109 P CA -0.359 62.792 63.100 0.086 0.000 0.780 109 P CB 0.524 32.267 31.700 0.073 0.000 0.898 110 L N 3.273 124.600 121.223 0.174 0.000 2.335 110 L HA 0.351 4.691 4.340 -0.000 0.000 0.268 110 L C -0.114 176.943 176.870 0.311 0.000 1.037 110 L CA -0.200 54.789 54.840 0.247 0.000 0.895 110 L CB -0.597 41.638 42.059 0.292 0.000 1.266 110 L HN 0.366 nan 8.230 nan 0.000 0.439 111 T N -0.371 114.298 114.554 0.193 0.000 2.918 111 T HA 0.283 4.633 4.350 -0.000 0.000 0.283 111 T C 1.116 175.721 174.700 -0.158 0.000 1.001 111 T CA -0.437 61.717 62.100 0.090 0.000 1.041 111 T CB 1.430 70.321 68.868 0.038 0.000 1.028 111 T HN 0.588 nan 8.240 nan 0.000 0.511 112 K N 0.486 120.553 120.400 -0.555 0.000 2.034 112 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 112 K C 2.072 178.580 176.600 -0.154 0.000 1.051 112 K CA 1.897 57.564 56.287 -1.033 0.000 0.931 112 K CB -0.160 31.849 32.500 -0.818 0.000 0.715 112 K HN 0.676 nan 8.250 nan 0.000 0.446 113 E N 0.425 120.553 120.200 -0.120 0.000 2.035 113 E HA -0.280 4.070 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 1.434 57.820 56.400 -0.023 0.000 0.835 113 E CB -0.459 29.209 29.700 -0.053 0.000 0.764 113 E HN 0.373 nan 8.360 nan 0.000 0.457 114 R N -0.070 120.475 120.500 0.076 0.000 2.112 114 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 114 R C 2.428 178.804 176.300 0.128 0.000 1.137 114 R CA 1.857 58.015 56.100 0.097 0.000 0.944 114 R CB -0.632 29.731 30.300 0.105 0.000 0.857 114 R HN 0.145 nan 8.270 nan 0.000 0.435 115 F N 0.668 120.641 119.950 0.037 0.000 2.015 115 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 115 F C 1.892 177.688 175.800 -0.007 0.000 1.141 115 F CA 2.181 60.198 58.000 0.028 0.000 1.192 115 F CB -0.815 38.200 39.000 0.024 0.000 0.957 115 F HN 0.008 nan 8.300 nan 0.000 0.491 116 F N 0.598 120.618 119.950 0.116 0.000 2.085 116 F HA -0.326 4.201 4.527 0.000 0.000 0.299 116 F C 2.602 178.393 175.800 -0.014 0.000 1.096 116 F CA 1.750 59.801 58.000 0.086 0.000 1.227 116 F CB -1.551 37.552 39.000 0.172 0.000 0.983 116 F HN 0.135 nan 8.300 nan 0.000 0.482 117 A N -0.281 122.646 122.820 0.178 0.000 1.908 117 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 117 A C 2.106 179.679 177.584 -0.017 0.000 1.181 117 A CA 1.782 53.867 52.037 0.080 0.000 0.627 117 A CB -1.074 17.960 19.000 0.056 0.000 0.818 117 A HN 0.367 nan 8.150 nan 0.000 0.445 118 L N -0.208 120.949 121.223 -0.110 0.000 2.005 118 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 118 L C 2.662 179.375 176.870 -0.262 0.000 1.072 118 L CA 2.408 57.134 54.840 -0.190 0.000 0.744 118 L CB -1.095 40.808 42.059 -0.260 0.000 0.895 118 L HN 0.325 nan 8.230 nan 0.000 0.433 119 A N -0.760 121.765 122.820 -0.491 0.000 1.917 119 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 119 A C 2.022 179.478 177.584 -0.213 0.000 1.182 119 A CA 2.046 53.770 52.037 -0.522 0.000 0.633 119 A CB -1.066 17.289 19.000 -1.075 0.000 0.819 119 A HN 0.587 nan 8.150 nan 0.000 0.448 120 D N -0.667 119.690 120.400 -0.072 0.000 2.106 120 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 120 D C 2.256 178.560 176.300 0.008 0.000 0.988 120 D CA 1.266 55.336 54.000 0.117 0.000 0.845 120 D CB -0.259 40.640 40.800 0.166 0.000 0.990 120 D HN 0.252 nan 8.370 nan 0.000 0.448 121 R N 0.430 120.921 120.500 -0.016 0.000 2.134 121 R HA -0.217 4.123 4.340 -0.000 0.000 0.248 121 R C 2.193 178.455 176.300 -0.063 0.000 1.143 121 R CA 1.460 57.538 56.100 -0.037 0.000 0.957 121 R CB -0.928 29.352 30.300 -0.035 0.000 0.867 121 R HN 0.224 nan 8.270 nan 0.000 0.441 122 A N 1.102 123.885 122.820 -0.061 0.000 1.858 122 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 122 A C 2.303 179.796 177.584 -0.151 0.000 1.190 122 A CA 1.501 53.517 52.037 -0.035 0.000 0.617 122 A CB -0.562 18.472 19.000 0.056 0.000 0.827 122 A HN 0.259 nan 8.150 nan 0.000 0.443 123 R N -0.549 119.777 120.500 -0.290 0.000 2.091 123 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 123 R C 2.066 178.098 176.300 -0.447 0.000 1.136 123 R CA 1.539 57.152 56.100 -0.812 0.000 0.959 123 R CB -0.249 29.746 30.300 -0.508 0.000 0.856 123 R HN 0.567 nan 8.270 nan 0.000 0.437 124 E N 0.077 120.145 120.200 -0.219 0.000 2.033 124 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 124 E C 1.814 178.320 176.600 -0.157 0.000 1.011 124 E CA 1.810 58.122 56.400 -0.146 0.000 0.815 124 E CB -0.257 29.392 29.700 -0.085 0.000 0.755 124 E HN 0.457 nan 8.360 nan 0.000 0.451 125 A N 0.463 123.194 122.820 -0.148 0.000 1.903 125 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 125 A C 2.293 179.771 177.584 -0.177 0.000 1.185 125 A CA 0.630 52.582 52.037 -0.141 0.000 0.628 125 A CB -0.368 18.569 19.000 -0.106 0.000 0.830 125 A HN 0.144 nan 8.150 nan 0.000 0.446 126 L N -0.297 120.828 121.223 -0.163 0.000 2.446 126 L HA 0.183 4.523 4.340 -0.000 0.000 0.219 126 L C 1.369 178.176 176.870 -0.105 0.000 1.116 126 L CA 0.038 54.807 54.840 -0.117 0.000 0.844 126 L CB -0.303 41.788 42.059 0.053 0.000 0.970 126 L HN 0.328 nan 8.230 nan 0.000 0.457 127 A N -0.249 122.454 122.820 -0.196 0.000 2.515 127 A HA 0.057 4.377 4.320 -0.000 0.000 0.263 127 A C 0.553 178.117 177.584 -0.032 0.000 1.096 127 A CA 0.044 52.026 52.037 -0.091 0.000 0.769 127 A CB -0.249 18.619 19.000 -0.220 0.000 1.040 127 A HN 0.222 nan 8.150 nan 0.000 0.505 128 F N 2.025 121.972 119.950 -0.004 0.000 2.416 128 F HA 0.288 4.815 4.527 0.000 0.000 0.296 128 F C 1.521 177.322 175.800 0.001 0.000 1.099 128 F CA 1.437 59.439 58.000 0.002 0.000 1.427 128 F CB 0.018 39.029 39.000 0.020 0.000 1.079 128 F HN 0.655 nan 8.300 nan 0.000 0.536 129 A N 0.000 122.932 122.820 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 52.102 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