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_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 0.000 177.608 177.584 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 -0.239 115.485 115.700 0.040 0.000 2.528 4 S HA -0.035 4.435 4.470 -0.000 0.000 0.219 4 S C 1.816 176.436 174.600 0.033 0.000 0.985 4 S CA 1.828 60.047 58.200 0.033 0.000 0.914 4 S CB -0.538 62.682 63.200 0.033 0.000 0.776 4 S HN 1.685 nan 8.310 nan 0.000 0.526 5 S N 1.392 117.128 115.700 0.060 0.000 2.368 5 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 5 S C 1.649 176.264 174.600 0.024 0.000 1.030 5 S CA 1.061 59.314 58.200 0.087 0.000 0.999 5 S CB -0.677 62.596 63.200 0.122 0.000 0.844 5 S HN 0.645 nan 8.310 nan 0.000 0.459 6 E N 1.310 121.534 120.200 0.041 0.000 2.058 6 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 6 E C 2.392 179.041 176.600 0.081 0.000 0.997 6 E CA 1.058 57.492 56.400 0.057 0.000 0.801 6 E CB -0.222 29.556 29.700 0.130 0.000 0.746 6 E HN 0.508 nan 8.360 nan 0.000 0.450 7 R N 1.030 121.568 120.500 0.064 0.000 2.115 7 R HA -0.267 4.073 4.340 -0.000 0.000 0.239 7 R C 2.205 178.490 176.300 -0.025 0.000 1.133 7 R CA 2.101 58.231 56.100 0.050 0.000 0.935 7 R CB -0.170 30.131 30.300 0.002 0.000 0.853 7 R HN 0.042 nan 8.270 nan 0.000 0.433 8 E N 0.285 120.384 120.200 -0.167 0.000 2.058 8 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 8 E C 1.903 178.228 176.600 -0.458 0.000 0.997 8 E CA 1.329 57.481 56.400 -0.415 0.000 0.801 8 E CB -0.300 28.918 29.700 -0.804 0.000 0.746 8 E HN 0.255 nan 8.360 nan 0.000 0.450 9 L N -0.130 120.864 121.223 -0.383 0.000 1.978 9 L HA -0.260 4.079 4.340 -0.000 0.000 0.218 9 L C 1.910 178.619 176.870 -0.269 0.000 1.075 9 L CA 1.988 56.639 54.840 -0.316 0.000 0.767 9 L CB -0.942 40.902 42.059 -0.358 0.000 0.890 9 L HN 0.274 nan 8.230 nan 0.000 0.434 10 Y N 0.098 120.383 120.300 -0.025 0.000 2.181 10 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 10 Y C 2.734 178.657 175.900 0.039 0.000 1.146 10 Y CA 1.709 59.846 58.100 0.060 0.000 1.164 10 Y CB -0.696 37.766 38.460 0.003 0.000 0.982 10 Y HN 0.409 nan 8.280 nan 0.000 0.515 11 E N 0.050 120.287 120.200 0.062 0.000 2.171 11 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 11 E C 2.226 178.781 176.600 -0.075 0.000 0.997 11 E CA 1.047 57.434 56.400 -0.021 0.000 0.810 11 E CB -0.148 29.504 29.700 -0.080 0.000 0.738 11 E HN 0.457 nan 8.360 nan 0.000 0.467 12 A N 1.387 124.146 122.820 -0.102 0.000 1.874 12 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 12 A C 2.015 179.502 177.584 -0.161 0.000 1.189 12 A CA 0.944 52.902 52.037 -0.132 0.000 0.615 12 A CB -1.234 17.717 19.000 -0.081 0.000 0.830 12 A HN 0.726 nan 8.150 nan 0.000 0.443 13 W N 1.103 122.282 121.300 -0.201 0.000 2.325 13 W HA -0.207 4.453 4.660 -0.000 0.000 0.299 13 W C 1.493 177.902 176.519 -0.183 0.000 1.215 13 W CA 2.170 59.411 57.345 -0.172 0.000 1.244 13 W CB -0.186 29.244 29.460 -0.050 0.000 1.140 13 W HN 0.192 nan 8.180 nan 0.000 0.523 14 V N 1.058 120.811 119.914 -0.268 0.000 2.295 14 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 14 V C 2.435 178.239 176.094 -0.483 0.000 1.049 14 V CA 2.452 64.539 62.300 -0.355 0.000 1.024 14 V CB -1.023 30.714 31.823 -0.143 0.000 0.648 14 V HN 0.206 nan 8.190 nan 0.000 0.447 15 E N -0.036 119.878 120.200 -0.476 0.000 2.017 15 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 15 E C 2.345 178.223 176.600 -1.203 0.000 0.997 15 E CA 1.509 57.519 56.400 -0.651 0.000 0.804 15 E CB -0.239 29.132 29.700 -0.549 0.000 0.757 15 E HN 0.383 nan 8.360 nan 0.000 0.448 16 L N 1.444 121.862 121.223 -1.342 0.000 2.064 16 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 16 L C 2.259 178.504 176.870 -1.042 0.000 1.077 16 L CA 1.647 55.610 54.840 -1.462 0.000 0.766 16 L CB -0.979 40.572 42.059 -0.847 0.000 0.890 16 L HN 0.327 nan 8.230 nan 0.000 0.435 17 L N -0.588 120.073 121.223 -0.937 0.000 1.976 17 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 17 L C 2.808 179.399 176.870 -0.464 0.000 1.071 17 L CA 1.635 56.070 54.840 -0.675 0.000 0.746 17 L CB -0.801 40.823 42.059 -0.725 0.000 0.890 17 L HN 0.337 nan 8.230 nan 0.000 0.432 18 S N -0.694 114.735 115.700 -0.452 0.000 2.393 18 S HA -0.258 4.212 4.470 -0.000 0.000 0.234 18 S C 1.805 176.356 174.600 -0.082 0.000 1.064 18 S CA 1.873 59.919 58.200 -0.256 0.000 1.088 18 S CB -0.392 62.693 63.200 -0.190 0.000 0.939 18 S HN 0.387 nan 8.310 nan 0.000 0.448 19 W N 1.245 122.369 121.300 -0.293 0.000 2.332 19 W HA -0.039 4.621 4.660 -0.000 0.000 0.321 19 W C 2.655 179.006 176.519 -0.281 0.000 1.219 19 W CA 0.767 57.934 57.345 -0.297 0.000 1.277 19 W CB -1.665 27.416 29.460 -0.631 0.000 1.161 19 W HN 0.383 nan 8.180 nan 0.000 0.476 20 M N -0.165 119.380 119.600 -0.091 0.000 2.108 20 M HA -0.262 4.218 4.480 -0.000 0.000 0.257 20 M C 2.205 178.554 176.300 0.083 0.000 1.071 20 M CA 1.806 57.171 55.300 0.108 0.000 1.093 20 M CB -0.720 32.026 32.600 0.243 0.000 1.345 20 M HN -0.036 nan 8.290 nan 0.000 0.403 21 R N -0.155 120.178 120.500 -0.278 0.000 2.066 21 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 21 R C 2.138 178.387 176.300 -0.084 0.000 1.131 21 R CA 1.568 57.390 56.100 -0.462 0.000 0.955 21 R CB -0.502 29.433 30.300 -0.608 0.000 0.851 21 R HN 0.519 nan 8.270 nan 0.000 0.432 22 E N 0.169 120.390 120.200 0.034 0.000 2.038 22 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 22 E C 1.806 178.558 176.600 0.252 0.000 1.000 22 E CA 1.380 57.875 56.400 0.159 0.000 0.803 22 E CB -0.209 29.661 29.700 0.283 0.000 0.750 22 E HN 0.302 nan 8.360 nan 0.000 0.448 23 Y N 0.353 120.774 120.300 0.202 0.000 2.352 23 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 23 Y C 1.764 177.782 175.900 0.198 0.000 1.136 23 Y CA 1.271 59.524 58.100 0.254 0.000 1.227 23 Y CB -0.306 38.173 38.460 0.031 0.000 0.991 23 Y HN 0.148 nan 8.280 nan 0.000 0.545 24 A N -0.042 122.983 122.820 0.340 0.000 1.874 24 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 24 A C 2.214 179.874 177.584 0.127 0.000 1.189 24 A CA 1.292 53.500 52.037 0.285 0.000 0.615 24 A CB -0.759 18.442 19.000 0.336 0.000 0.830 24 A HN 0.479 nan 8.150 nan 0.000 0.443 25 Q N 0.071 119.920 119.800 0.083 0.000 2.167 25 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 25 Q C 2.077 178.088 176.000 0.019 0.000 0.970 25 Q CA 1.631 57.460 55.803 0.043 0.000 0.855 25 Q CB -0.307 28.443 28.738 0.020 0.000 0.911 25 Q HN 0.549 nan 8.270 nan 0.000 0.438 26 A N 1.018 123.842 122.820 0.007 0.000 1.872 26 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 26 A C 1.845 179.378 177.584 -0.085 0.000 1.187 26 A CA 1.120 53.138 52.037 -0.032 0.000 0.614 26 A CB -0.082 18.910 19.000 -0.013 0.000 0.826 26 A HN 0.167 nan 8.150 nan 0.000 0.442 27 K N -0.898 119.403 120.400 -0.164 0.000 2.404 27 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 27 K C 0.908 177.480 176.600 -0.046 0.000 1.023 27 K CA 0.660 56.845 56.287 -0.170 0.000 1.094 27 K CB -0.037 32.229 32.500 -0.390 0.000 0.841 27 K HN 0.751 nan 8.250 nan 0.000 0.523 28 G N 1.748 110.548 108.800 -0.000 0.000 2.198 28 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.260 28 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.260 28 G C -0.082 174.870 174.900 0.086 0.000 1.025 28 G CA 0.506 45.629 45.100 0.039 0.000 0.769 28 G HN 0.252 nan 8.290 nan 0.000 0.507 29 V N 0.059 120.056 119.914 0.140 0.000 2.667 29 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 29 V C 0.767 177.002 176.094 0.234 0.000 1.048 29 V CA -1.377 61.063 62.300 0.233 0.000 0.928 29 V CB 1.604 33.667 31.823 0.401 0.000 1.004 29 V HN 0.338 nan 8.190 nan 0.000 0.444 30 R N 4.159 124.782 120.500 0.205 0.000 2.347 30 R HA 0.209 4.549 4.340 -0.000 0.000 0.304 30 R C -1.058 175.342 176.300 0.168 0.000 1.072 30 R CA -0.098 56.102 56.100 0.167 0.000 0.980 30 R CB 0.680 31.045 30.300 0.109 0.000 0.986 30 R HN 0.641 nan 8.270 nan 0.000 0.448 31 F N 2.833 122.811 119.950 0.046 0.000 2.422 31 F HA 0.350 4.877 4.527 -0.000 0.000 0.333 31 F C -0.440 175.357 175.800 -0.004 0.000 1.095 31 F CA -0.644 57.364 58.000 0.014 0.000 1.038 31 F CB 1.146 40.164 39.000 0.030 0.000 1.156 31 F HN 0.518 nan 8.300 nan 0.000 0.483 32 E N 5.534 125.244 120.200 -0.817 0.000 2.304 32 E HA 0.195 4.545 4.350 -0.000 0.000 0.277 32 E C -1.727 174.486 176.600 -0.644 0.000 0.898 32 E CA -0.970 55.137 56.400 -0.488 0.000 0.764 32 E CB 1.587 31.147 29.700 -0.233 0.000 1.216 32 E HN 0.742 nan 8.360 nan 0.000 0.419 33 K N 3.557 123.794 120.400 -0.271 0.000 2.349 33 K HA 0.045 4.365 4.320 -0.000 0.000 0.288 33 K C 0.208 176.736 176.600 -0.119 0.000 1.058 33 K CA 0.115 56.321 56.287 -0.134 0.000 0.953 33 K CB 0.978 33.497 32.500 0.032 0.000 0.997 33 K HN 0.506 nan 8.250 nan 0.000 0.477 34 E N 2.967 123.094 120.200 -0.122 0.000 2.140 34 E HA 0.148 4.498 4.350 -0.000 0.000 0.191 34 E C -0.786 175.778 176.600 -0.061 0.000 0.973 34 E CA 0.796 57.138 56.400 -0.097 0.000 0.829 34 E CB 0.577 30.212 29.700 -0.108 0.000 0.781 34 E HN 0.676 nan 8.360 nan 0.000 0.466 35 A N 0.252 123.043 122.820 -0.049 0.000 2.573 35 A HA 0.436 4.756 4.320 -0.000 0.000 0.299 35 A C -1.701 175.858 177.584 -0.041 0.000 1.060 35 A CA -0.905 51.105 52.037 -0.045 0.000 0.736 35 A CB 0.828 19.790 19.000 -0.063 0.000 1.280 35 A HN 0.044 nan 8.150 nan 0.000 0.401 36 D N 0.737 121.133 120.400 -0.007 0.000 2.253 36 D HA 0.594 5.234 4.640 -0.000 0.000 0.249 36 D C -0.295 176.051 176.300 0.076 0.000 1.049 36 D CA 0.012 54.049 54.000 0.061 0.000 0.929 36 D CB 0.385 41.220 40.800 0.057 0.000 1.176 36 D HN 0.347 nan 8.370 nan 0.000 0.437 37 F N 1.291 121.227 119.950 -0.024 0.000 2.604 37 F HA 0.082 4.609 4.527 -0.000 0.000 0.393 37 F C -1.234 174.572 175.800 0.010 0.000 1.043 37 F CA -1.283 56.723 58.000 0.009 0.000 1.227 37 F CB 0.040 39.077 39.000 0.061 0.000 1.016 37 F HN 0.361 nan 8.300 nan 0.000 0.556 38 P HA -0.165 nan 4.420 nan 0.000 0.220 38 P C 1.449 178.812 177.300 0.106 0.000 1.152 38 P CA 1.093 64.203 63.100 0.017 0.000 0.812 38 P CB 0.088 31.874 31.700 0.143 0.000 0.792 39 D N -1.604 118.927 120.400 0.219 0.000 2.397 39 D HA -0.209 4.431 4.640 -0.000 0.000 0.219 39 D C 0.967 177.385 176.300 0.196 0.000 0.975 39 D CA 0.962 55.066 54.000 0.174 0.000 0.940 39 D CB -0.118 40.784 40.800 0.170 0.000 0.884 39 D HN 0.169 nan 8.370 nan 0.000 0.505 40 F N -0.377 119.581 119.950 0.013 0.000 2.496 40 F HA 0.237 4.764 4.527 -0.000 0.000 0.274 40 F C 2.016 177.695 175.800 -0.202 0.000 0.924 40 F CA -0.273 57.645 58.000 -0.136 0.000 1.147 40 F CB -0.297 38.553 39.000 -0.250 0.000 0.969 40 F HN -0.248 nan 8.300 nan 0.000 0.749 41 I N 0.400 120.938 120.570 -0.054 0.000 2.185 41 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 41 I C 1.198 177.056 176.117 -0.431 0.000 1.088 41 I CA 1.751 62.859 61.300 -0.321 0.000 1.347 41 I CB -0.465 37.181 38.000 -0.590 0.000 1.041 41 I HN 0.211 nan 8.210 nan 0.000 0.415 42 Y N 0.613 120.881 120.300 -0.053 0.000 2.493 42 Y HA 0.183 4.733 4.550 -0.000 0.000 0.275 42 Y C 1.259 177.098 175.900 -0.102 0.000 1.183 42 Y CA -0.608 57.453 58.100 -0.064 0.000 1.258 42 Y CB -0.655 37.798 38.460 -0.011 0.000 1.108 42 Y HN 0.093 nan 8.280 nan 0.000 0.521 43 R N 1.803 122.229 120.500 -0.123 0.000 2.594 43 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 43 R C -1.178 175.027 176.300 -0.160 0.000 1.074 43 R CA 0.240 56.253 56.100 -0.144 0.000 1.105 43 R CB 0.328 30.447 30.300 -0.302 0.000 1.008 43 R HN 0.275 nan 8.270 nan 0.000 0.472 44 M N 3.203 122.750 119.600 -0.089 0.000 2.284 44 M HA 0.130 4.610 4.480 -0.000 0.000 0.281 44 M C 0.136 176.402 176.300 -0.056 0.000 1.083 44 M CA -0.557 54.696 55.300 -0.079 0.000 0.965 44 M CB 2.203 34.783 32.600 -0.034 0.000 1.717 44 M HN 0.835 nan 8.290 nan 0.000 0.479 45 E N 0.280 120.442 120.200 -0.063 0.000 2.737 45 E HA -0.280 4.070 4.350 -0.000 0.000 0.259 45 E C -1.028 175.560 176.600 -0.020 0.000 1.206 45 E CA 1.502 57.880 56.400 -0.038 0.000 0.728 45 E CB -0.863 28.821 29.700 -0.026 0.000 1.332 45 E HN 0.852 nan 8.360 nan 0.000 0.433 46 R N 0.704 121.192 120.500 -0.020 0.000 2.700 46 R HA 0.512 4.852 4.340 -0.000 0.000 0.253 46 R C -1.834 174.479 176.300 0.022 0.000 1.091 46 R CA -1.302 54.804 56.100 0.009 0.000 1.104 46 R CB 0.675 30.991 30.300 0.027 0.000 1.202 46 R HN 0.117 nan 8.270 nan 0.000 0.532 47 P HA 0.083 nan 4.420 nan 0.000 0.275 47 P C -1.469 175.915 177.300 0.140 0.000 1.266 47 P CA 0.052 63.190 63.100 0.063 0.000 0.793 47 P CB 0.640 32.363 31.700 0.039 0.000 1.074 48 Y N 0.343 120.620 120.300 -0.038 0.000 2.072 48 Y HA 0.102 4.652 4.550 -0.000 0.000 0.311 48 Y C -1.251 174.624 175.900 -0.042 0.000 1.223 48 Y CA -0.645 57.426 58.100 -0.047 0.000 1.599 48 Y CB -0.189 38.267 38.460 -0.007 0.000 1.302 48 Y HN 0.380 nan 8.280 nan 0.000 0.372 49 D N 3.202 123.533 120.400 -0.116 0.000 2.501 49 D HA 0.198 4.838 4.640 -0.000 0.000 0.224 49 D C -0.170 176.016 176.300 -0.190 0.000 1.202 49 D CA -0.129 53.832 54.000 -0.066 0.000 0.829 49 D CB 0.627 41.391 40.800 -0.060 0.000 1.023 49 D HN 0.386 nan 8.370 nan 0.000 0.499 50 L N 0.606 121.528 121.223 -0.502 0.000 2.397 50 L HA 0.313 4.653 4.340 -0.000 0.000 0.271 50 L C -1.268 175.489 176.870 -0.189 0.000 1.148 50 L CA -1.564 52.946 54.840 -0.550 0.000 0.825 50 L CB 1.215 42.590 42.059 -1.140 0.000 1.117 50 L HN -0.209 nan 8.230 nan 0.000 0.456 51 P HA -0.143 nan 4.420 nan 0.000 0.212 51 P C -0.348 176.950 177.300 -0.005 0.000 1.174 51 P CA 1.559 64.645 63.100 -0.024 0.000 0.934 51 P CB 0.009 31.716 31.700 0.012 0.000 0.791 52 T N -4.046 110.509 114.554 0.002 0.000 2.927 52 T HA 0.405 4.755 4.350 -0.000 0.000 0.286 52 T C 0.904 175.533 174.700 -0.119 0.000 1.040 52 T CA -0.159 61.934 62.100 -0.013 0.000 1.010 52 T CB 1.277 70.201 68.868 0.094 0.000 1.177 52 T HN 0.095 nan 8.240 nan 0.000 0.546 53 T N -1.788 112.651 114.554 -0.191 0.000 3.014 53 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 53 T C 0.800 175.634 174.700 0.224 0.000 1.060 53 T CA -0.304 61.588 62.100 -0.347 0.000 1.040 53 T CB -0.277 68.155 68.868 -0.727 0.000 0.971 53 T HN 0.600 nan 8.240 nan 0.000 0.497 54 I N 1.756 122.501 120.570 0.292 0.000 2.471 54 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 54 I C 0.995 177.451 176.117 0.566 0.000 1.079 54 I CA -0.407 61.112 61.300 0.366 0.000 1.398 54 I CB 1.124 39.293 38.000 0.282 0.000 1.403 54 I HN 0.197 nan 8.210 nan 0.000 0.530 55 M N 5.544 125.199 119.600 0.092 0.000 2.470 55 M HA 0.243 4.723 4.480 -0.000 0.000 0.262 55 M C -0.609 175.547 176.300 -0.240 0.000 1.211 55 M CA 0.482 55.495 55.300 -0.479 0.000 1.125 55 M CB 0.757 32.621 32.600 -1.226 0.000 1.480 55 M HN 0.547 nan 8.290 nan 0.000 0.541 56 T N 1.284 115.833 114.554 -0.007 0.000 3.050 56 T HA 0.711 5.061 4.350 -0.000 0.000 0.310 56 T C -0.901 173.830 174.700 0.053 0.000 0.978 56 T CA -0.646 61.468 62.100 0.023 0.000 1.013 56 T CB 1.619 70.435 68.868 -0.087 0.000 1.000 56 T HN 0.268 nan 8.240 nan 0.000 0.447 57 A N 2.576 125.464 122.820 0.114 0.000 2.312 57 A HA 1.038 5.358 4.320 -0.000 0.000 0.310 57 A C 0.003 177.466 177.584 -0.202 0.000 1.139 57 A CA -0.712 51.250 52.037 -0.125 0.000 0.886 57 A CB 1.357 20.302 19.000 -0.091 0.000 1.350 57 A HN 1.251 nan 8.150 nan 0.000 0.479 58 S N -1.327 114.112 115.700 -0.434 0.000 2.595 58 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 58 S C -1.701 172.641 174.600 -0.429 0.000 1.145 58 S CA -0.666 57.321 58.200 -0.354 0.000 0.825 58 S CB 0.453 63.474 63.200 -0.298 0.000 1.107 58 S HN 0.795 nan 8.310 nan 0.000 0.461 59 L N 2.221 123.171 121.223 -0.455 0.000 2.342 59 L HA 0.616 4.956 4.340 -0.000 0.000 0.276 59 L C -0.347 175.992 176.870 -0.884 0.000 0.997 59 L CA -0.368 54.160 54.840 -0.520 0.000 0.838 59 L CB 1.823 43.545 42.059 -0.561 0.000 1.224 59 L HN 0.735 nan 8.230 nan 0.000 0.416 60 S N 0.662 116.136 115.700 -0.375 0.000 2.638 60 S HA 0.426 4.896 4.470 -0.000 0.000 0.298 60 S C -0.438 174.289 174.600 0.212 0.000 1.111 60 S CA -0.927 57.173 58.200 -0.166 0.000 1.027 60 S CB 2.013 65.156 63.200 -0.095 0.000 1.064 60 S HN 0.735 nan 8.310 nan 0.000 0.525 61 D N 0.667 121.277 120.400 0.350 0.000 2.342 61 D HA 0.363 5.003 4.640 -0.000 0.000 0.284 61 D C 1.592 178.008 176.300 0.194 0.000 1.198 61 D CA -0.106 54.112 54.000 0.363 0.000 1.061 61 D CB -0.669 40.339 40.800 0.346 0.000 1.130 61 D HN 0.469 nan 8.370 nan 0.000 0.541 62 G N -1.119 107.774 108.800 0.154 0.000 2.394 62 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.214 62 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.214 62 G C 1.353 176.296 174.900 0.071 0.000 1.176 62 G CA 0.421 45.582 45.100 0.102 0.000 0.786 62 G HN 0.284 nan 8.290 nan 0.000 0.533 63 L N 0.575 121.837 121.223 0.064 0.000 2.395 63 L HA 0.302 4.642 4.340 -0.000 0.000 0.218 63 L C 2.294 179.158 176.870 -0.009 0.000 1.130 63 L CA 1.150 56.000 54.840 0.017 0.000 0.826 63 L CB -0.304 41.749 42.059 -0.010 0.000 0.941 63 L HN 0.486 nan 8.230 nan 0.000 0.451 64 G N -2.279 106.527 108.800 0.011 0.000 2.561 64 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.203 64 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.203 64 G C 0.259 175.139 174.900 -0.034 0.000 1.101 64 G CA -0.372 44.719 45.100 -0.014 0.000 0.711 64 G HN 0.218 nan 8.290 nan 0.000 0.511 65 E N 2.846 122.996 120.200 -0.084 0.000 3.197 65 E HA 0.066 4.416 4.350 -0.000 0.000 0.251 65 E C -2.194 174.405 176.600 -0.001 0.000 0.912 65 E CA 0.127 56.460 56.400 -0.112 0.000 0.960 65 E CB 0.442 29.945 29.700 -0.328 0.000 0.897 65 E HN 0.279 nan 8.360 nan 0.000 0.550 66 P HA -0.011 nan 4.420 nan 0.000 0.272 66 P C 0.008 177.299 177.300 -0.015 0.000 1.223 66 P CA 0.069 63.090 63.100 -0.132 0.000 0.784 66 P CB 0.256 31.857 31.700 -0.165 0.000 0.923 67 F N 0.830 120.783 119.950 0.005 0.000 2.825 67 F HA 0.576 5.103 4.527 -0.000 0.000 0.322 67 F C -0.827 174.944 175.800 -0.048 0.000 1.127 67 F CA -0.575 57.428 58.000 0.004 0.000 1.164 67 F CB 0.414 39.435 39.000 0.035 0.000 1.101 67 F HN 0.040 nan 8.300 nan 0.000 0.529 68 L N 2.735 123.778 121.223 -0.300 0.000 2.847 68 L HA 0.498 4.838 4.340 -0.000 0.000 0.261 68 L C -2.303 174.447 176.870 -0.201 0.000 0.926 68 L CA -0.346 54.367 54.840 -0.213 0.000 1.010 68 L CB 1.935 43.841 42.059 -0.256 0.000 1.538 68 L HN 0.243 nan 8.230 nan 0.000 0.465 69 L N 4.207 125.368 121.223 -0.105 0.000 2.381 69 L HA 0.872 5.212 4.340 -0.000 0.000 0.274 69 L C -0.075 176.808 176.870 0.022 0.000 0.988 69 L CA -0.506 54.295 54.840 -0.066 0.000 0.824 69 L CB 2.003 44.020 42.059 -0.070 0.000 1.263 69 L HN 0.783 nan 8.230 nan 0.000 0.410 70 A N 2.926 125.805 122.820 0.098 0.000 2.355 70 A HA 0.823 5.143 4.320 -0.000 0.000 0.317 70 A C -1.491 176.295 177.584 0.337 0.000 1.094 70 A CA -0.460 51.734 52.037 0.262 0.000 0.764 70 A CB 1.267 20.470 19.000 0.340 0.000 1.230 70 A HN 0.744 nan 8.150 nan 0.000 0.448 71 D N 0.772 121.223 120.400 0.085 0.000 2.836 71 D HA 0.371 5.011 4.640 -0.000 0.000 0.215 71 D C -1.591 174.261 176.300 -0.746 0.000 1.255 71 D CA -0.279 53.481 54.000 -0.399 0.000 0.822 71 D CB 1.291 41.942 40.800 -0.248 0.000 1.656 71 D HN 0.637 nan 8.370 nan 0.000 0.511 72 V N 0.995 120.134 119.914 -1.292 0.000 2.850 72 V HA 0.666 4.786 4.120 -0.000 0.000 0.315 72 V C -0.036 175.740 176.094 -0.529 0.000 1.064 72 V CA -0.243 61.513 62.300 -0.908 0.000 0.979 72 V CB 1.762 32.887 31.823 -1.163 0.000 1.039 72 V HN 0.786 nan 8.190 nan 0.000 0.452 73 S N 6.216 121.747 115.700 -0.283 0.000 2.565 73 S HA 0.522 4.992 4.470 -0.000 0.000 0.274 73 S C -2.542 172.124 174.600 0.109 0.000 1.309 73 S CA -1.119 57.011 58.200 -0.115 0.000 1.043 73 S CB 0.921 64.089 63.200 -0.054 0.000 0.939 73 S HN 0.821 nan 8.310 nan 0.000 0.504 74 P HA 0.027 nan 4.420 nan 0.000 0.268 74 P C 0.659 178.142 177.300 0.305 0.000 1.208 74 P CA -0.388 62.920 63.100 0.347 0.000 0.777 74 P CB 0.555 32.382 31.700 0.212 0.000 0.875 75 R N 1.434 122.023 120.500 0.148 0.000 2.211 75 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 75 R C 0.929 177.373 176.300 0.239 0.000 1.144 75 R CA 1.534 57.662 56.100 0.047 0.000 0.992 75 R CB -0.992 29.138 30.300 -0.284 0.000 0.869 75 R HN 0.478 nan 8.270 nan 0.000 0.462 76 H N -0.072 119.048 119.070 0.084 0.000 2.529 76 H HA 0.461 5.017 4.556 -0.000 0.000 0.277 76 H C 0.282 175.651 175.328 0.068 0.000 1.004 76 H CA -0.325 55.764 56.048 0.067 0.000 1.167 76 H CB 0.315 30.117 29.762 0.066 0.000 1.445 76 H HN 0.400 nan 8.280 nan 0.000 0.554 77 A N 0.174 123.110 122.820 0.193 0.000 2.256 77 A HA 0.574 4.894 4.320 -0.000 0.000 0.318 77 A C 0.152 177.794 177.584 0.098 0.000 1.103 77 A CA -0.496 51.614 52.037 0.121 0.000 0.860 77 A CB 1.341 20.398 19.000 0.095 0.000 1.182 77 A HN 0.155 nan 8.150 nan 0.000 0.501 78 K N -1.015 119.427 120.400 0.071 0.000 2.258 78 K HA 0.635 4.955 4.320 -0.000 0.000 0.236 78 K C -0.678 175.959 176.600 0.063 0.000 1.008 78 K CA -0.688 55.636 56.287 0.061 0.000 0.869 78 K CB 0.651 33.178 32.500 0.045 0.000 1.171 78 K HN 0.608 nan 8.250 nan 0.000 0.447 79 L N 1.019 122.280 121.223 0.065 0.000 3.677 79 L HA -0.249 4.091 4.340 -0.000 0.000 0.464 79 L C -0.767 176.162 176.870 0.098 0.000 1.278 79 L CA 0.952 55.843 54.840 0.085 0.000 0.806 79 L CB -1.684 40.425 42.059 0.084 0.000 1.610 79 L HN 0.643 nan 8.230 nan 0.000 0.867 80 K N 1.636 122.085 120.400 0.081 0.000 2.485 80 K HA 0.405 4.725 4.320 -0.000 0.000 0.277 80 K C 0.794 177.420 176.600 0.042 0.000 0.990 80 K CA -0.043 56.267 56.287 0.039 0.000 0.994 80 K CB 0.567 33.077 32.500 0.016 0.000 0.906 80 K HN 0.369 nan 8.250 nan 0.000 0.488 81 R N 2.430 122.887 120.500 -0.071 0.000 2.739 81 R HA 0.274 4.613 4.340 -0.000 0.000 0.266 81 R C -1.941 174.214 176.300 -0.242 0.000 1.044 81 R CA -0.698 55.309 56.100 -0.154 0.000 0.885 81 R CB 0.262 30.458 30.300 -0.173 0.000 1.260 81 R HN 0.730 nan 8.270 nan 0.000 0.477 82 I N 1.457 121.887 120.570 -0.233 0.000 2.362 82 I HA 0.745 4.915 4.170 -0.000 0.000 0.289 82 I C -0.614 175.401 176.117 -0.170 0.000 0.994 82 I CA -0.449 60.733 61.300 -0.198 0.000 1.158 82 I CB 1.760 39.745 38.000 -0.025 0.000 1.315 82 I HN 0.820 nan 8.210 nan 0.000 0.451 83 G N 7.482 116.164 108.800 -0.196 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 -1.409 173.483 174.900 -0.014 0.000 1.200 83 G CA -0.785 44.207 45.100 -0.180 0.000 0.963 83 G HN 0.599 nan 8.290 nan 0.000 0.483 84 L N 0.895 122.130 121.223 0.020 0.000 2.362 84 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 84 L C -0.091 176.780 176.870 0.003 0.000 1.002 84 L CA -1.109 53.761 54.840 0.051 0.000 0.818 84 L CB 2.279 44.387 42.059 0.082 0.000 1.298 84 L HN 0.330 nan 8.230 nan 0.000 0.420 85 R N 3.275 123.746 120.500 -0.047 0.000 2.522 85 R HA 0.494 4.834 4.340 -0.000 0.000 0.283 85 R C -1.895 174.318 176.300 -0.144 0.000 1.074 85 R CA -0.567 55.448 56.100 -0.142 0.000 0.925 85 R CB 1.872 32.095 30.300 -0.129 0.000 1.205 85 R HN 0.619 nan 8.270 nan 0.000 0.436 86 L N 6.563 127.680 121.223 -0.176 0.000 2.255 86 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 86 L C -1.952 174.851 176.870 -0.110 0.000 1.046 86 L CA -1.916 52.863 54.840 -0.103 0.000 0.816 86 L CB 1.509 43.521 42.059 -0.078 0.000 1.197 86 L HN 0.314 nan 8.230 nan 0.000 0.427 87 P HA 0.057 nan 4.420 nan 0.000 0.270 87 P C 0.321 177.619 177.300 -0.003 0.000 1.221 87 P CA 0.006 63.094 63.100 -0.020 0.000 0.788 87 P CB 0.397 32.110 31.700 0.022 0.000 0.904 88 R N -0.806 119.703 120.500 0.015 0.000 4.183 88 R HA -0.268 4.072 4.340 -0.000 0.000 0.408 88 R C 0.180 176.434 176.300 -0.077 0.000 0.870 88 R CA 1.726 57.836 56.100 0.015 0.000 1.788 88 R CB -2.133 28.215 30.300 0.080 0.000 2.415 88 R HN 0.598 nan 8.270 nan 0.000 0.490 89 A N 1.324 124.059 122.820 -0.142 0.000 2.536 89 A HA 0.421 4.741 4.320 -0.000 0.000 0.329 89 A C -0.402 176.970 177.584 -0.352 0.000 1.321 89 A CA -0.406 51.425 52.037 -0.343 0.000 0.804 89 A CB -0.059 18.785 19.000 -0.261 0.000 1.126 89 A HN 0.419 nan 8.150 nan 0.000 0.480 90 H N 0.683 119.780 119.070 0.044 0.000 4.711 90 H HA -0.016 4.540 4.556 -0.000 0.000 0.159 90 H C -0.553 174.835 175.328 0.100 0.000 0.494 90 H CA 0.533 56.647 56.048 0.109 0.000 1.285 90 H CB -1.359 28.476 29.762 0.121 0.000 1.443 90 H HN 0.407 nan 8.280 nan 0.000 0.904 91 I N 3.149 123.742 120.570 0.040 0.000 2.531 91 I HA 0.213 4.383 4.170 -0.000 0.000 0.283 91 I C -0.768 175.262 176.117 -0.146 0.000 1.083 91 I CA -0.685 60.642 61.300 0.044 0.000 1.071 91 I CB 1.113 39.105 38.000 -0.013 0.000 1.210 91 I HN 0.509 nan 8.210 nan 0.000 0.450 92 H N 5.703 124.832 119.070 0.097 0.000 2.538 92 H HA 0.694 5.249 4.556 -0.000 0.000 0.353 92 H C -1.119 174.302 175.328 0.156 0.000 1.109 92 H CA -0.700 55.422 56.048 0.123 0.000 1.192 92 H CB 2.069 31.925 29.762 0.158 0.000 1.555 92 H HN 0.286 nan 8.280 nan 0.000 0.518 93 L N 2.939 124.314 121.223 0.254 0.000 2.365 93 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 93 L C -0.718 176.299 176.870 0.245 0.000 1.000 93 L CA -0.454 54.523 54.840 0.228 0.000 0.819 93 L CB 1.270 43.405 42.059 0.128 0.000 1.284 93 L HN 0.695 nan 8.230 nan 0.000 0.418 94 H N 1.893 120.973 119.070 0.016 0.000 2.539 94 H HA 0.780 5.336 4.556 -0.000 0.000 0.332 94 H C -0.533 174.705 175.328 -0.150 0.000 1.031 94 H CA -0.630 55.366 56.048 -0.086 0.000 1.206 94 H CB 1.771 31.473 29.762 -0.100 0.000 1.446 94 H HN 0.651 nan 8.280 nan 0.000 0.496 95 A N 4.565 127.303 122.820 -0.136 0.000 2.287 95 A HA 0.477 4.797 4.320 -0.000 0.000 0.317 95 A C -0.614 176.850 177.584 -0.200 0.000 1.220 95 A CA -0.627 51.361 52.037 -0.082 0.000 0.835 95 A CB 0.438 19.459 19.000 0.036 0.000 1.180 95 A HN 0.738 nan 8.150 nan 0.000 0.500 96 H N 0.140 119.266 119.070 0.094 0.000 2.649 96 H HA 0.469 5.025 4.556 -0.000 0.000 0.337 96 H C -1.555 173.842 175.328 0.114 0.000 1.282 96 H CA -0.132 55.967 56.048 0.084 0.000 1.333 96 H CB 1.548 31.347 29.762 0.062 0.000 1.787 96 H HN 0.686 nan 8.280 nan 0.000 0.632 97 Y N 0.420 120.807 120.300 0.146 0.000 2.409 97 Y HA 0.261 4.811 4.550 -0.000 0.000 0.343 97 Y C -0.629 175.313 175.900 0.070 0.000 0.973 97 Y CA -0.528 57.620 58.100 0.079 0.000 1.064 97 Y CB 1.346 39.826 38.460 0.034 0.000 1.207 97 Y HN 0.429 nan 8.280 nan 0.000 0.452 98 E N 6.877 126.649 120.200 -0.713 0.000 2.256 98 E HA 0.309 4.659 4.350 -0.000 0.000 0.268 98 E C -2.850 173.466 176.600 -0.474 0.000 0.877 98 E CA -2.301 53.868 56.400 -0.385 0.000 0.757 98 E CB 2.208 31.775 29.700 -0.221 0.000 1.183 98 E HN 0.387 nan 8.360 nan 0.000 0.418 99 P HA 0.021 nan 4.420 nan 0.000 0.267 99 P C 0.767 178.044 177.300 -0.039 0.000 1.205 99 P CA 0.914 64.016 63.100 0.003 0.000 0.765 99 P CB 0.873 32.609 31.700 0.060 0.000 0.828 100 G N 4.637 113.437 108.800 -0.001 0.000 5.045 100 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.229 100 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.229 100 G C 1.265 176.148 174.900 -0.029 0.000 1.440 100 G CA 0.200 45.300 45.100 0.000 0.000 0.936 100 G HN 0.455 nan 8.290 nan 0.000 0.690 101 K N 2.524 122.881 120.400 -0.071 0.000 2.147 101 K HA 0.251 4.571 4.320 -0.000 0.000 0.205 101 K C 1.870 178.408 176.600 -0.104 0.000 1.049 101 K CA 2.025 58.272 56.287 -0.068 0.000 0.936 101 K CB -0.943 31.517 32.500 -0.067 0.000 0.722 101 K HN 2.020 nan 8.250 nan 0.000 0.446 102 G N 0.856 109.492 108.800 -0.272 0.000 2.499 102 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 102 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 102 G C -0.873 173.765 174.900 -0.436 0.000 1.251 102 G CA -0.183 44.692 45.100 -0.374 0.000 0.917 102 G HN 0.250 nan 8.290 nan 0.000 0.580 103 L N 1.307 122.516 121.223 -0.025 0.000 2.456 103 L HA 0.571 4.911 4.340 -0.000 0.000 0.277 103 L C 0.873 177.797 176.870 0.090 0.000 1.124 103 L CA 0.348 55.258 54.840 0.117 0.000 0.880 103 L CB 0.441 42.649 42.059 0.249 0.000 1.192 103 L HN 1.482 nan 8.230 nan 0.000 0.463 104 V N 1.653 121.607 119.914 0.066 0.000 3.046 104 V HA 0.737 4.857 4.120 -0.000 0.000 0.316 104 V C 0.370 176.534 176.094 0.116 0.000 1.104 104 V CA 0.074 62.424 62.300 0.084 0.000 1.006 104 V CB 1.686 33.539 31.823 0.049 0.000 1.058 104 V HN 0.733 nan 8.190 nan 0.000 0.440 105 T N -1.257 113.366 114.554 0.115 0.000 3.313 105 T HA 0.743 5.093 4.350 -0.000 0.000 0.263 105 T C 0.792 175.569 174.700 0.127 0.000 0.983 105 T CA 0.524 62.698 62.100 0.124 0.000 0.963 105 T CB -0.272 68.665 68.868 0.116 0.000 1.141 105 T HN 2.138 nan 8.240 nan 0.000 0.526 106 G N 2.355 111.239 108.800 0.139 0.000 1.676 106 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.199 106 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.199 106 G C 0.389 175.331 174.900 0.069 0.000 1.990 106 G CA -0.069 45.098 45.100 0.112 0.000 1.393 106 G HN 0.361 nan 8.290 nan 0.000 0.449 107 K N -0.488 119.944 120.400 0.053 0.000 2.474 107 K HA 0.405 4.725 4.320 -0.000 0.000 0.204 107 K C -0.115 176.506 176.600 0.036 0.000 1.220 107 K CA -0.144 56.163 56.287 0.033 0.000 0.966 107 K CB 1.210 33.724 32.500 0.024 0.000 1.049 107 K HN 0.244 nan 8.250 nan 0.000 0.554 108 I N 3.167 123.766 120.570 0.049 0.000 2.395 108 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 108 I C -2.466 173.692 176.117 0.067 0.000 1.023 108 I CA -2.625 58.707 61.300 0.053 0.000 1.350 108 I CB 0.587 38.620 38.000 0.056 0.000 1.409 108 I HN -0.154 nan 8.210 nan 0.000 0.507 109 P HA 0.115 nan 4.420 nan 0.000 0.272 109 P C -0.815 176.559 177.300 0.124 0.000 1.223 109 P CA -0.380 62.772 63.100 0.087 0.000 0.784 109 P CB 0.563 32.308 31.700 0.074 0.000 0.923 110 L N 3.662 124.990 121.223 0.174 0.000 2.321 110 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 110 L C -0.114 176.948 176.870 0.319 0.000 1.050 110 L CA -0.163 54.826 54.840 0.248 0.000 0.893 110 L CB -0.603 41.628 42.059 0.287 0.000 1.272 110 L HN 0.362 nan 8.230 nan 0.000 0.435 111 T N -0.254 114.422 114.554 0.204 0.000 2.918 111 T HA 0.285 4.635 4.350 -0.000 0.000 0.283 111 T C 1.110 175.724 174.700 -0.144 0.000 1.001 111 T CA -0.461 61.700 62.100 0.101 0.000 1.041 111 T CB 1.416 70.310 68.868 0.044 0.000 1.028 111 T HN 0.602 nan 8.240 nan 0.000 0.511 112 K N 0.542 120.604 120.400 -0.564 0.000 2.034 112 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 112 K C 2.044 178.561 176.600 -0.139 0.000 1.051 112 K CA 1.948 57.596 56.287 -1.065 0.000 0.931 112 K CB -0.146 31.840 32.500 -0.857 0.000 0.715 112 K HN 0.680 nan 8.250 nan 0.000 0.446 113 E N 0.382 120.524 120.200 -0.096 0.000 2.033 113 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 113 E C 2.126 178.802 176.600 0.126 0.000 1.011 113 E CA 1.371 57.775 56.400 0.008 0.000 0.815 113 E CB -0.435 29.243 29.700 -0.036 0.000 0.755 113 E HN 0.375 nan 8.360 nan 0.000 0.451 114 R N -0.073 120.481 120.500 0.090 0.000 2.112 114 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 114 R C 2.427 178.806 176.300 0.132 0.000 1.137 114 R CA 1.795 57.959 56.100 0.106 0.000 0.944 114 R CB -0.584 29.783 30.300 0.111 0.000 0.857 114 R HN 0.148 nan 8.270 nan 0.000 0.435 115 F N 0.605 120.582 119.950 0.045 0.000 2.025 115 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 115 F C 1.861 177.643 175.800 -0.030 0.000 1.132 115 F CA 2.071 60.085 58.000 0.024 0.000 1.191 115 F CB -0.744 38.279 39.000 0.038 0.000 0.963 115 F HN -0.010 nan 8.300 nan 0.000 0.481 116 F N 0.634 120.682 119.950 0.164 0.000 2.085 116 F HA -0.320 4.206 4.527 -0.000 0.000 0.299 116 F C 2.617 178.422 175.800 0.008 0.000 1.096 116 F CA 1.761 59.836 58.000 0.125 0.000 1.227 116 F CB -1.497 37.617 39.000 0.189 0.000 0.983 116 F HN 0.126 nan 8.300 nan 0.000 0.482 117 A N -0.282 122.652 122.820 0.191 0.000 1.908 117 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 117 A C 2.098 179.676 177.584 -0.011 0.000 1.181 117 A CA 1.849 53.938 52.037 0.088 0.000 0.627 117 A CB -1.071 17.967 19.000 0.063 0.000 0.818 117 A HN 0.372 nan 8.150 nan 0.000 0.445 118 L N -0.296 120.863 121.223 -0.107 0.000 2.005 118 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 118 L C 2.667 179.381 176.870 -0.259 0.000 1.072 118 L CA 2.336 57.063 54.840 -0.189 0.000 0.744 118 L CB -1.127 40.771 42.059 -0.269 0.000 0.895 118 L HN 0.326 nan 8.230 nan 0.000 0.433 119 A N -0.730 121.799 122.820 -0.485 0.000 1.917 119 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 119 A C 2.043 179.504 177.584 -0.205 0.000 1.182 119 A CA 2.045 53.768 52.037 -0.523 0.000 0.633 119 A CB -1.058 17.296 19.000 -1.076 0.000 0.819 119 A HN 0.573 nan 8.150 nan 0.000 0.448 120 D N -0.684 119.689 120.400 -0.045 0.000 2.095 120 D HA -0.154 4.486 4.640 -0.000 0.000 0.192 120 D C 2.272 178.578 176.300 0.010 0.000 0.990 120 D CA 1.269 55.349 54.000 0.134 0.000 0.836 120 D CB -0.247 40.661 40.800 0.181 0.000 0.979 120 D HN 0.263 nan 8.370 nan 0.000 0.447 121 R N 0.421 120.912 120.500 -0.015 0.000 2.134 121 R HA -0.204 4.136 4.340 -0.000 0.000 0.248 121 R C 2.220 178.479 176.300 -0.067 0.000 1.143 121 R CA 1.430 57.507 56.100 -0.038 0.000 0.957 121 R CB -0.910 29.369 30.300 -0.034 0.000 0.867 121 R HN 0.215 nan 8.270 nan 0.000 0.441 122 A N 1.154 123.933 122.820 -0.067 0.000 1.883 122 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 122 A C 2.301 179.787 177.584 -0.163 0.000 1.186 122 A CA 1.573 53.583 52.037 -0.045 0.000 0.624 122 A CB -0.557 18.466 19.000 0.038 0.000 0.822 122 A HN 0.269 nan 8.150 nan 0.000 0.444 123 R N -0.575 119.734 120.500 -0.319 0.000 2.081 123 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 123 R C 2.070 178.105 176.300 -0.442 0.000 1.131 123 R CA 1.472 57.075 56.100 -0.829 0.000 0.960 123 R CB -0.231 29.731 30.300 -0.563 0.000 0.856 123 R HN 0.567 nan 8.270 nan 0.000 0.436 124 E N 0.109 120.176 120.200 -0.221 0.000 2.049 124 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 124 E C 1.816 178.325 176.600 -0.153 0.000 1.007 124 E CA 1.752 58.064 56.400 -0.145 0.000 0.809 124 E CB -0.221 29.428 29.700 -0.085 0.000 0.749 124 E HN 0.456 nan 8.360 nan 0.000 0.450 125 A N 0.484 123.217 122.820 -0.145 0.000 1.903 125 A HA 0.012 4.332 4.320 -0.000 0.000 0.213 125 A C 2.264 179.746 177.584 -0.170 0.000 1.185 125 A CA 0.596 52.551 52.037 -0.136 0.000 0.628 125 A CB -0.338 18.600 19.000 -0.103 0.000 0.830 125 A HN 0.136 nan 8.150 nan 0.000 0.446 126 L N -0.307 120.824 121.223 -0.155 0.000 2.509 126 L HA 0.193 4.533 4.340 -0.000 0.000 0.222 126 L C 1.345 178.167 176.870 -0.080 0.000 1.123 126 L CA 0.035 54.812 54.840 -0.106 0.000 0.856 126 L CB -0.253 41.841 42.059 0.058 0.000 0.985 126 L HN 0.322 nan 8.230 nan 0.000 0.456 127 A N -0.226 122.496 122.820 -0.163 0.000 2.515 127 A HA 0.065 4.385 4.320 -0.000 0.000 0.263 127 A C 0.567 178.151 177.584 0.001 0.000 1.096 127 A CA 0.017 52.023 52.037 -0.052 0.000 0.769 127 A CB -0.287 18.599 19.000 -0.190 0.000 1.040 127 A HN 0.224 nan 8.150 nan 0.000 0.505 128 F N 2.060 122.016 119.950 0.010 0.000 2.367 128 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 128 F C 1.527 177.333 175.800 0.009 0.000 1.094 128 F CA 1.435 59.441 58.000 0.011 0.000 1.409 128 F CB -0.018 38.997 39.000 0.025 0.000 1.064 128 F HN 0.649 nan 8.300 nan 0.000 0.528 129 A N 0.000 122.940 122.820 0.199 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.107 52.037 0.117 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