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 3ejj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADPSEHcSHM IGNGHLKVLQ QLIDSQMETS CQIAFEFVDQ EQLDDPVcYL DATA SEQUENCE KKAFFLVQDI IDETMRFKDN TPNANATERL QELSNNLNSc FTKDYEEQNK DATA SEQUENCE AcVRTFHETP LQLLEKIKNF FNETKNLLEK DWNIFTKNcN NSFAKcSS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.084 52.037 0.079 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 D N 1.812 122.277 120.400 0.108 0.000 2.469 2 D HA 0.120 4.760 4.640 0.000 0.000 0.240 2 D C -1.720 174.656 176.300 0.126 0.000 1.087 2 D CA 0.271 54.338 54.000 0.110 0.000 0.876 2 D CB 0.397 41.264 40.800 0.111 0.000 1.160 2 D HN 0.499 nan 8.370 nan 0.000 0.497 3 P HA 0.085 nan 4.420 nan 0.000 0.271 3 P C -0.115 177.290 177.300 0.176 0.000 1.216 3 P CA 0.131 63.348 63.100 0.195 0.000 0.771 3 P CB 1.396 33.245 31.700 0.248 0.000 0.864 4 S N 1.488 117.169 115.700 -0.032 0.000 2.766 4 S HA 0.317 4.787 4.470 0.000 0.000 0.307 4 S C 0.909 174.897 174.600 -1.020 0.000 1.121 4 S CA -0.572 57.360 58.200 -0.446 0.000 0.980 4 S CB 1.121 64.178 63.200 -0.238 0.000 1.159 4 S HN 0.261 nan 8.310 nan 0.000 0.546 5 E N 0.029 119.301 120.200 -1.547 0.000 2.347 5 E HA 0.015 4.365 4.350 0.000 0.000 0.196 5 E C 1.208 177.376 176.600 -0.720 0.000 1.008 5 E CA 1.107 56.474 56.400 -1.723 0.000 0.852 5 E CB -0.624 28.374 29.700 -1.171 0.000 0.783 5 E HN 0.796 nan 8.360 nan 0.000 0.505 6 H N -1.137 117.721 119.070 -0.353 0.000 2.521 6 H HA -0.020 4.536 4.556 0.000 0.000 0.286 6 H C 1.304 176.597 175.328 -0.058 0.000 1.034 6 H CA 0.649 56.644 56.048 -0.088 0.000 1.278 6 H CB -0.001 29.731 29.762 -0.050 0.000 1.386 6 H HN 0.209 nan 8.280 nan 0.000 0.567 7 c N -0.349 118.248 118.600 -0.005 0.000 2.435 7 c HA -0.097 4.473 4.570 0.000 0.000 0.279 7 c C 2.731 176.818 174.090 -0.005 0.000 1.321 7 c CA 0.932 57.291 56.329 0.050 0.000 1.752 7 c CB -0.602 41.967 42.510 0.098 0.000 1.959 7 c HN 0.544 nan 8.230 nan 0.000 0.500 8 S N -0.376 115.232 115.700 -0.153 0.000 2.465 8 S HA -0.116 4.354 4.470 0.000 0.000 0.241 8 S C 1.092 175.426 174.600 -0.444 0.000 1.000 8 S CA 1.111 59.117 58.200 -0.323 0.000 0.964 8 S CB -0.405 62.481 63.200 -0.524 0.000 0.763 8 S HN 0.750 nan 8.310 nan 0.000 0.512 9 H N -1.636 117.485 119.070 0.084 0.000 2.916 9 H HA 0.348 4.904 4.556 0.000 0.000 0.262 9 H C 1.196 176.583 175.328 0.099 0.000 1.178 9 H CA -0.253 55.847 56.048 0.087 0.000 1.090 9 H CB -0.234 29.575 29.762 0.078 0.000 1.657 9 H HN 0.322 nan 8.280 nan 0.000 0.601 10 M N 0.592 120.291 119.600 0.166 0.000 2.175 10 M HA 0.063 4.543 4.480 0.000 0.000 0.264 10 M C 0.324 176.698 176.300 0.123 0.000 1.063 10 M CA 1.273 56.661 55.300 0.148 0.000 1.119 10 M CB 0.331 33.008 32.600 0.129 0.000 1.377 10 M HN 0.043 nan 8.290 nan 0.000 0.415 11 I N 0.444 121.086 120.570 0.119 0.000 2.331 11 I HA 0.338 4.508 4.170 0.000 0.000 0.292 11 I C 0.355 176.601 176.117 0.215 0.000 0.998 11 I CA -0.758 60.596 61.300 0.091 0.000 1.267 11 I CB 1.247 39.317 38.000 0.117 0.000 1.386 11 I HN 0.031 nan 8.210 nan 0.000 0.476 12 G N 3.407 112.445 108.800 0.397 0.000 2.473 12 G HA2 0.213 4.173 3.960 0.000 0.000 0.321 12 G HA3 0.213 4.173 3.960 0.000 0.000 0.321 12 G C 0.391 175.391 174.900 0.166 0.000 1.200 12 G CA -0.549 44.692 45.100 0.235 0.000 0.963 12 G HN 0.558 nan 8.290 nan 0.000 0.483 13 N N 0.485 119.240 118.700 0.091 0.000 2.258 13 N HA -0.130 4.610 4.740 0.000 0.000 0.187 13 N C 2.302 177.825 175.510 0.022 0.000 1.012 13 N CA 1.385 54.470 53.050 0.059 0.000 0.870 13 N CB -0.094 38.417 38.487 0.040 0.000 0.977 13 N HN 0.610 nan 8.380 nan 0.000 0.434 14 G N -0.310 108.473 108.800 -0.027 0.000 2.448 14 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 14 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 14 G C 1.257 176.079 174.900 -0.130 0.000 1.127 14 G CA 0.675 45.713 45.100 -0.103 0.000 0.766 14 G HN 0.448 nan 8.290 nan 0.000 0.552 15 H N -0.179 118.859 119.070 -0.052 0.000 2.357 15 H HA 0.131 4.687 4.556 0.000 0.000 0.301 15 H C 2.607 177.871 175.328 -0.106 0.000 1.082 15 H CA 1.029 57.013 56.048 -0.108 0.000 1.342 15 H CB 0.012 29.682 29.762 -0.154 0.000 1.389 15 H HN 0.234 nan 8.280 nan 0.000 0.511 16 L N 0.386 121.653 121.223 0.073 0.000 2.027 16 L HA -0.166 4.174 4.340 0.000 0.000 0.206 16 L C 2.497 179.381 176.870 0.024 0.000 1.074 16 L CA 1.322 56.194 54.840 0.052 0.000 0.745 16 L CB -0.375 41.729 42.059 0.075 0.000 0.898 16 L HN 0.215 nan 8.230 nan 0.000 0.433 17 K N 0.295 120.700 120.400 0.008 0.000 2.020 17 K HA -0.214 4.106 4.320 0.000 0.000 0.212 17 K C 2.067 178.653 176.600 -0.023 0.000 1.050 17 K CA 1.769 58.051 56.287 -0.008 0.000 0.929 17 K CB -0.209 32.278 32.500 -0.021 0.000 0.714 17 K HN 0.035 nan 8.250 nan 0.000 0.443 18 V N 1.238 121.128 119.914 -0.041 0.000 2.407 18 V HA -0.212 3.908 4.120 0.000 0.000 0.248 18 V C 2.187 178.248 176.094 -0.055 0.000 1.055 18 V CA 1.621 63.885 62.300 -0.060 0.000 1.049 18 V CB -0.233 31.541 31.823 -0.082 0.000 0.662 18 V HN 0.415 nan 8.190 nan 0.000 0.455 19 L N -0.374 120.830 121.223 -0.032 0.000 2.179 19 L HA -0.074 4.266 4.340 0.000 0.000 0.208 19 L C 2.302 179.173 176.870 0.001 0.000 1.096 19 L CA 1.926 56.756 54.840 -0.016 0.000 0.779 19 L CB -0.725 41.339 42.059 0.009 0.000 0.922 19 L HN 0.312 nan 8.230 nan 0.000 0.443 20 Q N -0.121 119.684 119.800 0.008 0.000 2.084 20 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 20 Q C 2.224 178.223 176.000 -0.001 0.000 0.978 20 Q CA 2.016 57.827 55.803 0.014 0.000 0.844 20 Q CB -0.269 28.479 28.738 0.016 0.000 0.898 20 Q HN 0.666 nan 8.270 nan 0.000 0.426 21 Q N -0.732 119.056 119.800 -0.020 0.000 2.226 21 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 21 Q C 1.745 177.719 176.000 -0.043 0.000 0.975 21 Q CA 0.992 56.776 55.803 -0.032 0.000 0.866 21 Q CB -0.202 28.508 28.738 -0.047 0.000 0.915 21 Q HN 0.308 nan 8.270 nan 0.000 0.440 22 L N 0.909 122.097 121.223 -0.057 0.000 1.988 22 L HA -0.129 4.211 4.340 0.000 0.000 0.207 22 L C 1.933 178.807 176.870 0.006 0.000 1.071 22 L CA 1.594 56.388 54.840 -0.077 0.000 0.744 22 L CB -0.913 41.088 42.059 -0.096 0.000 0.893 22 L HN 0.218 nan 8.230 nan 0.000 0.433 23 I N 0.334 120.918 120.570 0.023 0.000 2.076 23 I HA -0.331 3.839 4.170 0.000 0.000 0.237 23 I C 1.794 177.930 176.117 0.033 0.000 1.059 23 I CA 1.741 63.065 61.300 0.040 0.000 1.317 23 I CB -0.540 37.482 38.000 0.036 0.000 1.037 23 I HN 0.237 nan 8.210 nan 0.000 0.398 24 D N 0.199 120.612 120.400 0.020 0.000 2.417 24 D HA -0.134 4.506 4.640 0.000 0.000 0.225 24 D C 1.872 178.182 176.300 0.017 0.000 0.983 24 D CA 1.259 55.269 54.000 0.017 0.000 0.949 24 D CB -0.162 40.643 40.800 0.010 0.000 0.879 24 D HN 0.384 nan 8.370 nan 0.000 0.520 25 S N -1.379 114.334 115.700 0.022 0.000 2.603 25 S HA 0.067 4.537 4.470 0.000 0.000 0.232 25 S C 0.601 175.230 174.600 0.049 0.000 1.016 25 S CA -0.568 57.648 58.200 0.026 0.000 0.976 25 S CB 0.515 63.721 63.200 0.011 0.000 0.921 25 S HN -0.146 nan 8.310 nan 0.000 0.516 26 Q N 1.589 121.425 119.800 0.059 0.000 2.261 26 Q HA 0.341 4.681 4.340 0.000 0.000 0.252 26 Q C -0.466 175.561 176.000 0.045 0.000 0.915 26 Q CA -0.113 55.731 55.803 0.068 0.000 0.915 26 Q CB 1.357 30.141 28.738 0.078 0.000 1.204 26 Q HN 0.578 nan 8.270 nan 0.000 0.421 27 M N 2.294 121.918 119.600 0.040 0.000 2.217 27 M HA 0.052 4.532 4.480 0.000 0.000 0.352 27 M C -0.223 176.093 176.300 0.028 0.000 1.376 27 M CA 0.133 55.451 55.300 0.030 0.000 1.107 27 M CB 0.395 33.011 32.600 0.026 0.000 1.723 27 M HN 0.426 nan 8.290 nan 0.000 0.461 28 E N 2.838 123.053 120.200 0.026 0.000 2.529 28 E HA 0.002 4.352 4.350 0.000 0.000 0.259 28 E C -0.553 176.061 176.600 0.024 0.000 0.966 28 E CA 0.544 56.959 56.400 0.025 0.000 0.937 28 E CB 0.552 30.266 29.700 0.023 0.000 0.923 28 E HN 0.565 nan 8.360 nan 0.000 0.468 29 T N 1.391 115.960 114.554 0.025 0.000 2.952 29 T HA 0.115 4.465 4.350 0.000 0.000 0.305 29 T C -0.459 174.257 174.700 0.027 0.000 1.064 29 T CA -0.688 61.426 62.100 0.024 0.000 1.008 29 T CB 1.510 70.391 68.868 0.022 0.000 1.078 29 T HN 0.231 nan 8.240 nan 0.000 0.459 30 S N 3.774 119.488 115.700 0.023 0.000 4.175 30 S HA 0.335 4.805 4.470 0.000 0.000 0.193 30 S C 0.462 175.079 174.600 0.027 0.000 1.373 30 S CA -0.630 57.585 58.200 0.025 0.000 0.908 30 S CB -1.922 61.290 63.200 0.019 0.000 1.547 30 S HN 0.692 nan 8.310 nan 0.000 0.440 31 C N 1.353 120.674 119.300 0.036 0.000 2.621 31 C HA 0.826 5.286 4.460 0.000 0.000 0.391 31 C C -0.044 174.981 174.990 0.059 0.000 2.609 31 C CA -0.764 58.279 59.018 0.042 0.000 1.817 31 C CB 0.894 28.661 27.740 0.044 0.000 2.368 31 C HN 0.676 nan 8.230 nan 0.000 0.422 32 Q N 0.399 120.245 119.800 0.077 0.000 2.887 32 Q HA 0.517 4.857 4.340 0.000 0.000 0.211 32 Q C -1.470 174.614 176.000 0.140 0.000 0.879 32 Q CA 0.158 56.029 55.803 0.114 0.000 1.210 32 Q CB 0.458 29.247 28.738 0.085 0.000 1.663 32 Q HN 0.733 nan 8.270 nan 0.000 0.582 33 I N 0.067 120.746 120.570 0.182 0.000 2.846 33 I HA 1.054 5.224 4.170 0.000 0.000 0.307 33 I C -0.367 175.877 176.117 0.211 0.000 1.053 33 I CA -1.467 59.942 61.300 0.182 0.000 1.050 33 I CB 2.167 40.255 38.000 0.147 0.000 1.239 33 I HN 0.587 nan 8.210 nan 0.000 0.439 34 A N 4.028 126.932 122.820 0.140 0.000 2.303 34 A HA 0.912 5.232 4.320 0.000 0.000 0.317 34 A C -0.797 176.837 177.584 0.085 0.000 1.149 34 A CA -0.325 51.668 52.037 -0.073 0.000 0.822 34 A CB 0.553 19.518 19.000 -0.059 0.000 1.131 34 A HN 0.890 nan 8.150 nan 0.000 0.493 35 F N -0.953 118.939 119.950 -0.096 0.000 2.769 35 F HA 0.564 5.091 4.527 0.000 0.000 0.313 35 F C -0.964 174.859 175.800 0.037 0.000 1.146 35 F CA -1.063 56.911 58.000 -0.042 0.000 0.934 35 F CB 0.933 39.889 39.000 -0.074 0.000 1.283 35 F HN 0.421 nan 8.300 nan 0.000 0.443 36 E N 2.231 122.580 120.200 0.249 0.000 2.266 36 E HA 0.591 4.941 4.350 0.000 0.000 0.277 36 E C -1.483 175.378 176.600 0.435 0.000 1.018 36 E CA -0.202 56.332 56.400 0.225 0.000 0.840 36 E CB 2.405 32.176 29.700 0.118 0.000 1.082 36 E HN 0.729 nan 8.360 nan 0.000 0.395 37 F N -0.078 119.963 119.950 0.152 0.000 2.985 37 F HA 0.283 4.811 4.527 0.000 0.000 0.322 37 F C -1.005 174.882 175.800 0.145 0.000 1.187 37 F CA -1.158 56.842 58.000 -0.001 0.000 0.910 37 F CB 1.428 40.221 39.000 -0.346 0.000 1.411 37 F HN 0.218 nan 8.300 nan 0.000 0.492 38 V N 2.270 122.065 119.914 -0.199 0.000 2.539 38 V HA 0.442 4.562 4.120 0.000 0.000 0.292 38 V C -1.334 174.999 176.094 0.397 0.000 1.045 38 V CA -0.343 61.937 62.300 -0.033 0.000 0.945 38 V CB 1.401 32.978 31.823 -0.410 0.000 0.993 38 V HN 0.601 nan 8.190 nan 0.000 0.464 39 D N 4.496 125.109 120.400 0.355 0.000 2.274 39 D HA 0.192 4.832 4.640 0.000 0.000 0.239 39 D C 0.583 177.070 176.300 0.311 0.000 1.104 39 D CA -0.482 53.759 54.000 0.402 0.000 0.840 39 D CB 1.900 42.790 40.800 0.150 0.000 1.100 39 D HN 0.710 nan 8.370 nan 0.000 0.477 40 Q N 1.728 121.741 119.800 0.356 0.000 2.439 40 Q HA -0.180 4.160 4.340 0.000 0.000 0.211 40 Q C 0.770 176.865 176.000 0.159 0.000 0.978 40 Q CA 1.383 57.339 55.803 0.254 0.000 0.897 40 Q CB -0.201 28.623 28.738 0.144 0.000 0.956 40 Q HN 0.500 nan 8.270 nan 0.000 0.483 41 E N -0.040 120.242 120.200 0.137 0.000 2.418 41 E HA -0.131 4.219 4.350 0.000 0.000 0.197 41 E C 1.274 177.922 176.600 0.081 0.000 1.026 41 E CA 0.853 57.305 56.400 0.087 0.000 0.862 41 E CB 0.195 29.931 29.700 0.060 0.000 0.799 41 E HN 0.477 nan 8.360 nan 0.000 0.518 42 Q N -0.279 119.583 119.800 0.104 0.000 2.431 42 Q HA 0.278 4.618 4.340 0.000 0.000 0.244 42 Q C 0.038 176.110 176.000 0.120 0.000 0.880 42 Q CA 0.256 56.114 55.803 0.092 0.000 0.954 42 Q CB 1.045 29.827 28.738 0.074 0.000 1.105 42 Q HN 0.060 nan 8.270 nan 0.000 0.558 43 L N 1.763 123.085 121.223 0.165 0.000 2.457 43 L HA 0.335 4.675 4.340 0.000 0.000 0.266 43 L C -0.895 176.114 176.870 0.231 0.000 0.979 43 L CA -0.074 54.890 54.840 0.206 0.000 0.857 43 L CB 1.404 43.611 42.059 0.246 0.000 1.213 43 L HN 0.259 nan 8.230 nan 0.000 0.418 44 D N 1.090 121.583 120.400 0.154 0.000 2.441 44 D HA -0.017 4.623 4.640 0.000 0.000 0.210 44 D C 0.255 176.605 176.300 0.084 0.000 1.102 44 D CA -0.310 53.749 54.000 0.098 0.000 0.840 44 D CB 0.617 41.451 40.800 0.058 0.000 0.990 44 D HN 0.453 nan 8.370 nan 0.000 0.505 45 D N 1.837 122.305 120.400 0.114 0.000 2.417 45 D HA 0.049 4.689 4.640 0.000 0.000 0.250 45 D C -1.508 174.874 176.300 0.136 0.000 1.166 45 D CA -1.379 52.675 54.000 0.091 0.000 0.881 45 D CB 1.908 42.749 40.800 0.070 0.000 1.164 45 D HN -0.183 nan 8.370 nan 0.000 0.467 46 P HA -0.175 nan 4.420 nan 0.000 0.215 46 P C 1.296 178.727 177.300 0.218 0.000 1.157 46 P CA 0.634 63.805 63.100 0.119 0.000 0.868 46 P CB 0.211 31.944 31.700 0.054 0.000 0.788 47 V N -0.877 119.139 119.914 0.171 0.000 2.358 47 V HA -0.231 3.889 4.120 0.000 0.000 0.246 47 V C 2.456 178.733 176.094 0.305 0.000 1.047 47 V CA 1.868 64.317 62.300 0.249 0.000 1.035 47 V CB -1.441 30.445 31.823 0.106 0.000 0.658 47 V HN 0.190 nan 8.190 nan 0.000 0.452 48 c N -0.865 117.859 118.600 0.207 0.000 2.432 48 c HA -0.103 4.467 4.570 0.000 0.000 0.280 48 c C 2.585 176.867 174.090 0.321 0.000 1.353 48 c CA 0.632 57.084 56.329 0.204 0.000 1.766 48 c CB -1.145 41.384 42.510 0.031 0.000 1.924 48 c HN 0.705 nan 8.230 nan 0.000 0.509 49 Y N 1.296 121.706 120.300 0.183 0.000 2.145 49 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 49 Y C 2.138 178.110 175.900 0.121 0.000 1.145 49 Y CA 1.493 59.676 58.100 0.138 0.000 1.148 49 Y CB -0.383 38.147 38.460 0.116 0.000 0.981 49 Y HN 0.102 nan 8.280 nan 0.000 0.507 50 L N 1.016 122.426 121.223 0.312 0.000 2.046 50 L HA -0.189 4.151 4.340 0.000 0.000 0.208 50 L C 2.235 179.211 176.870 0.177 0.000 1.077 50 L CA 1.694 56.703 54.840 0.281 0.000 0.747 50 L CB -0.983 41.304 42.059 0.380 0.000 0.896 50 L HN 0.200 nan 8.230 nan 0.000 0.432 51 K N -0.635 119.898 120.400 0.222 0.000 2.147 51 K HA -0.211 4.109 4.320 0.000 0.000 0.205 51 K C 2.072 178.675 176.600 0.005 0.000 1.049 51 K CA 1.076 57.496 56.287 0.221 0.000 0.936 51 K CB -0.018 32.678 32.500 0.326 0.000 0.722 51 K HN 0.044 nan 8.250 nan 0.000 0.446 52 K N 1.184 121.562 120.400 -0.036 0.000 2.186 52 K HA 0.041 4.361 4.320 0.000 0.000 0.202 52 K C 1.704 178.040 176.600 -0.441 0.000 1.052 52 K CA 1.033 57.156 56.287 -0.273 0.000 0.965 52 K CB -0.034 32.288 32.500 -0.297 0.000 0.746 52 K HN 0.058 nan 8.250 nan 0.000 0.457 53 A N 0.060 122.574 122.820 -0.510 0.000 2.016 53 A HA -0.005 4.315 4.320 0.000 0.000 0.217 53 A C 1.911 179.118 177.584 -0.628 0.000 1.162 53 A CA 0.789 52.393 52.037 -0.722 0.000 0.662 53 A CB -0.799 17.735 19.000 -0.776 0.000 0.812 53 A HN 0.415 nan 8.150 nan 0.000 0.450 54 F N 0.647 120.152 119.950 -0.743 0.000 2.045 54 F HA -0.265 4.262 4.527 0.000 0.000 0.297 54 F C 1.818 177.324 175.800 -0.490 0.000 1.114 54 F CA 1.833 59.302 58.000 -0.885 0.000 1.207 54 F CB -0.782 37.533 39.000 -1.143 0.000 0.964 54 F HN 0.273 nan 8.300 nan 0.000 0.486 55 F N 0.287 119.780 119.950 -0.763 0.000 2.259 55 F HA -0.066 4.461 4.527 0.000 0.000 0.298 55 F C 2.356 177.881 175.800 -0.459 0.000 1.088 55 F CA 0.642 58.238 58.000 -0.673 0.000 1.358 55 F CB -1.457 37.272 39.000 -0.453 0.000 1.040 55 F HN 0.047 nan 8.300 nan 0.000 0.505 56 L N -1.067 120.028 121.223 -0.214 0.000 2.083 56 L HA -0.183 4.157 4.340 0.000 0.000 0.209 56 L C 2.370 179.174 176.870 -0.110 0.000 1.083 56 L CA 0.698 55.456 54.840 -0.137 0.000 0.752 56 L CB -0.939 41.001 42.059 -0.198 0.000 0.899 56 L HN -0.076 nan 8.230 nan 0.000 0.433 57 V N -0.530 119.225 119.914 -0.264 0.000 2.427 57 V HA -0.272 3.848 4.120 0.000 0.000 0.248 57 V C 2.481 178.430 176.094 -0.241 0.000 1.051 57 V CA 1.516 63.637 62.300 -0.297 0.000 1.048 57 V CB -0.385 30.980 31.823 -0.763 0.000 0.666 57 V HN 0.463 nan 8.190 nan 0.000 0.456 58 Q N -0.439 119.177 119.800 -0.307 0.000 2.061 58 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 58 Q C 2.088 177.989 176.000 -0.165 0.000 0.984 58 Q CA 1.983 57.642 55.803 -0.240 0.000 0.846 58 Q CB -0.166 28.349 28.738 -0.371 0.000 0.902 58 Q HN 0.628 nan 8.270 nan 0.000 0.421 59 D N 0.208 120.510 120.400 -0.164 0.000 2.097 59 D HA -0.159 4.481 4.640 0.000 0.000 0.195 59 D C 1.823 178.076 176.300 -0.078 0.000 0.989 59 D CA 0.869 54.801 54.000 -0.113 0.000 0.827 59 D CB -0.147 40.601 40.800 -0.088 0.000 0.966 59 D HN 0.189 nan 8.370 nan 0.000 0.456 60 I N 1.052 121.574 120.570 -0.080 0.000 2.163 60 I HA -0.216 3.954 4.170 0.000 0.000 0.243 60 I C 2.564 178.639 176.117 -0.071 0.000 1.085 60 I CA 0.823 62.066 61.300 -0.094 0.000 1.347 60 I CB -1.030 36.868 38.000 -0.171 0.000 1.044 60 I HN 0.059 nan 8.210 nan 0.000 0.408 61 I N 0.690 121.234 120.570 -0.043 0.000 2.208 61 I HA -0.322 3.848 4.170 0.000 0.000 0.245 61 I C 2.272 178.390 176.117 0.001 0.000 1.097 61 I CA 1.802 63.108 61.300 0.009 0.000 1.363 61 I CB -0.390 37.641 38.000 0.052 0.000 1.051 61 I HN 0.241 nan 8.210 nan 0.000 0.413 62 D N 0.712 121.095 120.400 -0.028 0.000 2.120 62 D HA -0.187 4.453 4.640 0.000 0.000 0.202 62 D C 2.025 178.305 176.300 -0.034 0.000 0.972 62 D CA 1.234 55.215 54.000 -0.031 0.000 0.837 62 D CB 0.099 40.866 40.800 -0.056 0.000 0.989 62 D HN 0.448 nan 8.370 nan 0.000 0.469 63 E N -1.649 118.526 120.200 -0.043 0.000 2.472 63 E HA 0.058 4.408 4.350 0.000 0.000 0.196 63 E C 0.956 177.527 176.600 -0.048 0.000 1.033 63 E CA 0.447 56.822 56.400 -0.041 0.000 0.886 63 E CB 0.565 30.244 29.700 -0.035 0.000 0.944 63 E HN 0.101 nan 8.360 nan 0.000 0.492 64 T N 0.520 115.038 114.554 -0.060 0.000 2.955 64 T HA 0.258 4.608 4.350 0.000 0.000 0.251 64 T C 0.784 175.411 174.700 -0.121 0.000 1.002 64 T CA -0.156 61.893 62.100 -0.085 0.000 0.970 64 T CB 0.238 69.048 68.868 -0.097 0.000 1.091 64 T HN 0.039 nan 8.240 nan 0.000 0.495 65 M N 3.175 122.730 119.600 -0.076 0.000 3.396 65 M HA 0.293 4.773 4.480 0.000 0.000 0.255 65 M C -0.461 175.760 176.300 -0.132 0.000 1.398 65 M CA 0.092 55.356 55.300 -0.059 0.000 1.554 65 M CB -0.028 32.667 32.600 0.158 0.000 1.070 65 M HN -0.146 nan 8.290 nan 0.000 0.587 66 R N 1.612 121.888 120.500 -0.373 0.000 2.229 66 R HA 0.630 4.970 4.340 0.000 0.000 0.328 66 R C -1.147 174.787 176.300 -0.611 0.000 1.009 66 R CA -0.019 55.896 56.100 -0.307 0.000 0.864 66 R CB 0.983 31.163 30.300 -0.199 0.000 1.085 66 R HN 0.279 nan 8.270 nan 0.000 0.453 67 F N 0.528 120.472 119.950 -0.009 0.000 2.620 67 F HA 0.391 4.918 4.527 -0.000 0.000 0.320 67 F C 0.469 176.265 175.800 -0.007 0.000 1.069 67 F CA -1.179 56.817 58.000 -0.007 0.000 0.953 67 F CB 1.436 40.432 39.000 -0.007 0.000 1.322 67 F HN 0.100 nan 8.300 nan 0.000 0.479 68 K N 0.945 121.459 120.400 0.190 0.000 2.350 68 K HA 0.158 4.478 4.320 0.000 0.000 0.279 68 K C -1.085 175.570 176.600 0.092 0.000 1.027 68 K CA -0.389 55.958 56.287 0.100 0.000 0.969 68 K CB 0.265 32.808 32.500 0.073 0.000 0.954 68 K HN 0.496 nan 8.250 nan 0.000 0.474 69 D N 2.238 122.674 120.400 0.060 0.000 2.548 69 D HA -0.094 4.546 4.640 0.000 0.000 0.231 69 D C 0.365 176.684 176.300 0.032 0.000 1.142 69 D CA 0.789 54.816 54.000 0.044 0.000 0.866 69 D CB 0.155 40.972 40.800 0.028 0.000 1.190 69 D HN 0.509 nan 8.370 nan 0.000 0.469 70 N N -0.929 117.784 118.700 0.021 0.000 2.828 70 N HA -0.182 4.558 4.740 0.000 0.000 0.248 70 N C -0.820 174.690 175.510 0.000 0.000 1.044 70 N CA 1.180 54.234 53.050 0.006 0.000 0.851 70 N CB -0.994 37.496 38.487 0.005 0.000 1.136 70 N HN 0.392 nan 8.380 nan 0.000 0.572 71 T N 0.076 114.635 114.554 0.008 0.000 2.910 71 T HA 0.238 4.588 4.350 0.000 0.000 0.293 71 T C -1.356 173.308 174.700 -0.060 0.000 1.015 71 T CA -1.104 60.991 62.100 -0.008 0.000 1.094 71 T CB 1.354 70.242 68.868 0.034 0.000 0.968 71 T HN -0.087 nan 8.240 nan 0.000 0.521 72 P HA -0.043 nan 4.420 nan 0.000 0.220 72 P C 1.182 178.366 177.300 -0.194 0.000 1.148 72 P CA 0.718 63.754 63.100 -0.108 0.000 0.803 72 P CB 0.215 31.861 31.700 -0.090 0.000 0.782 73 N N -0.774 117.737 118.700 -0.316 0.000 2.300 73 N HA -0.023 4.717 4.740 0.000 0.000 0.179 73 N C 1.657 176.810 175.510 -0.595 0.000 1.016 73 N CA 1.139 53.798 53.050 -0.652 0.000 0.876 73 N CB -0.796 36.899 38.487 -1.319 0.000 0.979 73 N HN 0.026 nan 8.380 nan 0.000 0.432 74 A N 1.539 124.188 122.820 -0.285 0.000 1.902 74 A HA -0.130 4.190 4.320 0.000 0.000 0.217 74 A C 2.029 179.584 177.584 -0.048 0.000 1.181 74 A CA 1.276 53.291 52.037 -0.035 0.000 0.623 74 A CB -0.391 18.644 19.000 0.058 0.000 0.818 74 A HN 0.214 nan 8.150 nan 0.000 0.443 75 N N 0.648 119.302 118.700 -0.076 0.000 2.058 75 N HA -0.114 4.626 4.740 0.000 0.000 0.191 75 N C 1.985 177.457 175.510 -0.063 0.000 1.037 75 N CA 1.742 54.759 53.050 -0.054 0.000 0.848 75 N CB -0.830 37.623 38.487 -0.058 0.000 1.021 75 N HN 0.434 nan 8.380 nan 0.000 0.422 76 A N 0.667 123.421 122.820 -0.110 0.000 1.892 76 A HA -0.180 4.140 4.320 0.000 0.000 0.218 76 A C 2.343 179.888 177.584 -0.065 0.000 1.188 76 A CA 2.382 54.358 52.037 -0.101 0.000 0.631 76 A CB -1.274 17.636 19.000 -0.151 0.000 0.822 76 A HN 0.389 nan 8.150 nan 0.000 0.447 77 T N -0.838 113.673 114.554 -0.071 0.000 2.833 77 T HA -0.124 4.226 4.350 0.000 0.000 0.269 77 T C 1.785 176.508 174.700 0.037 0.000 1.054 77 T CA 1.571 63.683 62.100 0.020 0.000 1.135 77 T CB -0.152 68.790 68.868 0.123 0.000 0.869 77 T HN 0.715 nan 8.240 nan 0.000 0.466 78 E N 0.342 120.555 120.200 0.023 0.000 2.112 78 E HA -0.059 4.291 4.350 0.000 0.000 0.190 78 E C 2.368 178.986 176.600 0.030 0.000 0.979 78 E CA 0.482 56.899 56.400 0.028 0.000 0.814 78 E CB 0.106 29.818 29.700 0.020 0.000 0.762 78 E HN 0.009 nan 8.360 nan 0.000 0.460 79 R N -0.055 120.459 120.500 0.023 0.000 2.148 79 R HA -0.042 4.298 4.340 0.000 0.000 0.227 79 R C 1.779 178.126 176.300 0.078 0.000 1.103 79 R CA 0.653 56.784 56.100 0.052 0.000 0.983 79 R CB -0.305 30.012 30.300 0.029 0.000 0.874 79 R HN 0.196 nan 8.270 nan 0.000 0.451 80 L N -0.334 120.908 121.223 0.030 0.000 2.162 80 L HA 0.050 4.390 4.340 0.000 0.000 0.205 80 L C 2.157 179.060 176.870 0.055 0.000 1.086 80 L CA 1.444 56.264 54.840 -0.032 0.000 0.778 80 L CB -0.949 41.072 42.059 -0.064 0.000 0.928 80 L HN 0.162 nan 8.230 nan 0.000 0.446 81 Q N 0.044 119.884 119.800 0.066 0.000 2.135 81 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 81 Q C 2.054 178.098 176.000 0.073 0.000 0.981 81 Q CA 1.836 57.681 55.803 0.070 0.000 0.856 81 Q CB 0.045 28.809 28.738 0.044 0.000 0.902 81 Q HN 0.504 nan 8.270 nan 0.000 0.425 82 E N -0.450 119.789 120.200 0.066 0.000 2.051 82 E HA -0.191 4.159 4.350 0.000 0.000 0.192 82 E C 1.847 178.504 176.600 0.094 0.000 0.991 82 E CA 1.123 57.567 56.400 0.072 0.000 0.799 82 E CB -0.204 29.537 29.700 0.069 0.000 0.748 82 E HN 0.303 nan 8.360 nan 0.000 0.449 83 L N 1.193 122.462 121.223 0.078 0.000 2.042 83 L HA -0.183 4.157 4.340 0.000 0.000 0.210 83 L C 2.198 179.201 176.870 0.220 0.000 1.076 83 L CA 2.206 57.083 54.840 0.062 0.000 0.749 83 L CB -0.684 41.264 42.059 -0.184 0.000 0.893 83 L HN 0.074 nan 8.230 nan 0.000 0.432 84 S N -1.139 114.729 115.700 0.281 0.000 2.423 84 S HA -0.115 4.355 4.470 0.000 0.000 0.231 84 S C 1.791 176.587 174.600 0.325 0.000 1.014 84 S CA 0.992 59.428 58.200 0.394 0.000 0.965 84 S CB -0.728 62.639 63.200 0.278 0.000 0.785 84 S HN 0.534 nan 8.310 nan 0.000 0.495 85 N N 2.659 121.479 118.700 0.199 0.000 2.173 85 N HA 0.044 4.784 4.740 0.000 0.000 0.184 85 N C 1.401 177.041 175.510 0.215 0.000 1.025 85 N CA 1.117 54.265 53.050 0.164 0.000 0.852 85 N CB -0.771 37.770 38.487 0.090 0.000 0.998 85 N HN 0.351 nan 8.380 nan 0.000 0.427 86 N N 1.120 119.931 118.700 0.186 0.000 2.149 86 N HA -0.099 4.641 4.740 0.000 0.000 0.188 86 N C 1.438 177.082 175.510 0.223 0.000 1.019 86 N CA 0.387 53.540 53.050 0.172 0.000 0.857 86 N CB -0.463 38.103 38.487 0.132 0.000 0.997 86 N HN 0.114 nan 8.380 nan 0.000 0.426 87 L N 1.744 123.142 121.223 0.291 0.000 2.447 87 L HA -0.050 4.290 4.340 0.000 0.000 0.225 87 L C 1.789 178.844 176.870 0.309 0.000 1.148 87 L CA 0.965 55.983 54.840 0.297 0.000 0.808 87 L CB -1.531 40.733 42.059 0.341 0.000 0.928 87 L HN 0.354 nan 8.230 nan 0.000 0.448 88 N N -0.828 118.133 118.700 0.435 0.000 2.289 88 N HA -0.145 4.595 4.740 0.000 0.000 0.184 88 N C 1.370 177.076 175.510 0.326 0.000 1.016 88 N CA 1.089 54.431 53.050 0.486 0.000 0.872 88 N CB 0.353 39.112 38.487 0.453 0.000 0.973 88 N HN 0.278 nan 8.380 nan 0.000 0.433 89 S N -0.649 115.198 115.700 0.244 0.000 2.603 89 S HA -0.003 4.467 4.470 0.000 0.000 0.229 89 S C 1.399 176.102 174.600 0.171 0.000 0.972 89 S CA 0.067 58.379 58.200 0.186 0.000 0.935 89 S CB 0.045 63.335 63.200 0.150 0.000 0.769 89 S HN 0.458 nan 8.310 nan 0.000 0.536 90 c N 0.493 119.205 118.600 0.186 0.000 3.183 90 c HA 0.471 5.041 4.570 0.000 0.000 0.285 90 c C -0.221 173.814 174.090 -0.091 0.000 1.313 90 c CA -0.573 55.809 56.329 0.088 0.000 1.711 90 c CB -0.962 41.593 42.510 0.075 0.000 2.135 90 c HN 0.416 nan 8.230 nan 0.000 0.651 91 F N 1.491 121.406 119.950 -0.058 0.000 2.460 91 F HA 0.345 4.872 4.527 0.000 0.000 0.341 91 F C 0.759 176.578 175.800 0.032 0.000 1.130 91 F CA -0.489 57.455 58.000 -0.092 0.000 0.962 91 F CB 1.182 39.966 39.000 -0.360 0.000 1.171 91 F HN -0.029 nan 8.300 nan 0.000 0.436 92 T N 1.455 116.114 114.554 0.175 0.000 2.780 92 T HA 0.314 4.664 4.350 0.000 0.000 0.294 92 T C -0.009 174.789 174.700 0.164 0.000 0.949 92 T CA -1.152 61.041 62.100 0.155 0.000 1.074 92 T CB 0.717 69.650 68.868 0.108 0.000 0.910 92 T HN 0.572 nan 8.240 nan 0.000 0.501 93 K N 3.464 123.962 120.400 0.165 0.000 2.397 93 K HA 0.164 4.484 4.320 0.000 0.000 0.265 93 K C -0.616 176.081 176.600 0.161 0.000 0.982 93 K CA -0.321 56.059 56.287 0.154 0.000 0.931 93 K CB 0.487 33.086 32.500 0.164 0.000 0.943 93 K HN 0.659 nan 8.250 nan 0.000 0.501 94 D N -0.615 119.897 120.400 0.186 0.000 2.712 94 D HA 0.221 4.861 4.640 0.000 0.000 0.252 94 D C -1.221 175.231 176.300 0.253 0.000 1.123 94 D CA -0.463 53.673 54.000 0.228 0.000 1.109 94 D CB 1.021 42.015 40.800 0.323 0.000 1.313 94 D HN 0.491 nan 8.370 nan 0.000 0.629 95 Y N 0.816 121.203 120.300 0.145 0.000 2.364 95 Y HA 0.351 4.901 4.550 0.000 0.000 0.340 95 Y C -1.200 174.781 175.900 0.136 0.000 0.975 95 Y CA -0.415 57.753 58.100 0.113 0.000 1.089 95 Y CB 1.029 39.536 38.460 0.078 0.000 1.192 95 Y HN 0.330 nan 8.280 nan 0.000 0.454 96 E N 3.480 123.206 120.200 -0.790 0.000 3.287 96 E HA 0.089 4.439 4.350 0.000 0.000 0.355 96 E C -0.785 175.526 176.600 -0.481 0.000 1.027 96 E CA -0.626 55.411 56.400 -0.603 0.000 0.840 96 E CB 1.025 30.614 29.700 -0.185 0.000 1.273 96 E HN 0.543 nan 8.360 nan 0.000 0.458 97 E N 3.079 123.027 120.200 -0.420 0.000 2.047 97 E HA -0.143 4.207 4.350 0.000 0.000 0.191 97 E C 0.310 176.827 176.600 -0.139 0.000 0.987 97 E CA 1.640 57.914 56.400 -0.210 0.000 0.799 97 E CB 0.168 29.802 29.700 -0.111 0.000 0.752 97 E HN 0.579 nan 8.360 nan 0.000 0.449 98 Q N 1.238 120.964 119.800 -0.124 0.000 2.613 98 Q HA 0.033 4.373 4.340 0.000 0.000 0.228 98 Q C 0.154 176.079 176.000 -0.125 0.000 1.318 98 Q CA -0.199 55.547 55.803 -0.095 0.000 0.907 98 Q CB 0.004 28.700 28.738 -0.069 0.000 1.593 98 Q HN 0.242 nan 8.270 nan 0.000 0.559 99 N N 1.786 120.415 118.700 -0.119 0.000 2.104 99 N HA -0.177 4.564 4.740 0.000 0.000 0.190 99 N C 0.592 176.017 175.510 -0.143 0.000 1.024 99 N CA 1.377 54.350 53.050 -0.128 0.000 0.853 99 N CB 0.298 38.733 38.487 -0.087 0.000 1.008 99 N HN 0.105 nan 8.380 nan 0.000 0.424 100 K N 0.469 120.803 120.400 -0.110 0.000 2.569 100 K HA 0.261 4.581 4.320 0.000 0.000 0.193 100 K C -0.362 176.168 176.600 -0.117 0.000 1.026 100 K CA -0.039 56.186 56.287 -0.104 0.000 1.093 100 K CB -0.508 31.950 32.500 -0.070 0.000 0.849 100 K HN 0.284 nan 8.250 nan 0.000 0.509 101 A N -0.317 122.415 122.820 -0.147 0.000 2.511 101 A HA 0.172 4.492 4.320 0.000 0.000 0.242 101 A C 1.029 178.508 177.584 -0.174 0.000 1.069 101 A CA 0.142 52.097 52.037 -0.136 0.000 0.763 101 A CB -0.343 18.578 19.000 -0.131 0.000 1.001 101 A HN 0.629 nan 8.150 nan 0.000 0.498 102 c N 0.166 118.711 118.600 -0.093 0.000 4.400 102 c HA -0.132 4.438 4.570 0.000 0.000 0.275 102 c C 0.511 174.561 174.090 -0.067 0.000 1.391 102 c CA 0.227 56.519 56.329 -0.063 0.000 1.816 102 c CB -3.180 39.277 42.510 -0.088 0.000 1.404 102 c HN 0.807 nan 8.230 nan 0.000 0.754 103 V N 1.405 121.275 119.914 -0.072 0.000 2.384 103 V HA 0.585 4.705 4.120 0.000 0.000 0.287 103 V C 0.349 176.447 176.094 0.006 0.000 1.020 103 V CA -0.187 62.091 62.300 -0.037 0.000 0.850 103 V CB 1.764 33.539 31.823 -0.079 0.000 0.987 103 V HN 0.460 nan 8.190 nan 0.000 0.436 104 R N 2.231 122.777 120.500 0.078 0.000 2.828 104 R HA 0.650 4.990 4.340 0.000 0.000 0.264 104 R C -0.602 175.710 176.300 0.021 0.000 1.022 104 R CA -0.535 55.558 56.100 -0.012 0.000 1.021 104 R CB 1.999 32.207 30.300 -0.153 0.000 1.163 104 R HN 0.696 nan 8.270 nan 0.000 0.494 105 T N 2.725 117.206 114.554 -0.122 0.000 2.806 105 T HA 0.390 4.740 4.350 0.000 0.000 0.290 105 T C -0.806 173.673 174.700 -0.367 0.000 0.966 105 T CA -0.054 61.945 62.100 -0.167 0.000 1.060 105 T CB 0.271 69.023 68.868 -0.194 0.000 0.927 105 T HN 0.214 nan 8.240 nan 0.000 0.485 106 F N 1.651 121.196 119.950 -0.675 0.000 2.483 106 F HA 0.422 4.949 4.527 0.000 0.000 0.329 106 F C 0.911 176.150 175.800 -0.936 0.000 1.064 106 F CA -0.913 56.637 58.000 -0.751 0.000 0.986 106 F CB 1.293 39.689 39.000 -1.006 0.000 1.218 106 F HN 0.491 nan 8.300 nan 0.000 0.484 107 H N 1.910 120.898 119.070 -0.136 0.000 2.991 107 H HA 0.417 4.973 4.556 0.000 0.000 0.304 107 H C -0.822 174.537 175.328 0.051 0.000 1.040 107 H CA -0.334 55.682 56.048 -0.053 0.000 1.410 107 H CB 1.196 30.931 29.762 -0.046 0.000 1.529 107 H HN 0.704 nan 8.280 nan 0.000 0.509 108 E N 0.584 120.920 120.200 0.226 0.000 2.459 108 E HA 0.238 4.588 4.350 0.000 0.000 0.275 108 E C -0.446 176.285 176.600 0.218 0.000 0.987 108 E CA -0.972 55.578 56.400 0.250 0.000 0.828 108 E CB 2.474 32.370 29.700 0.325 0.000 1.428 108 E HN 0.228 nan 8.360 nan 0.000 0.457 109 T N 0.683 115.328 114.554 0.152 0.000 2.910 109 T HA 0.150 4.500 4.350 0.000 0.000 0.293 109 T C -1.908 172.834 174.700 0.071 0.000 1.015 109 T CA -1.883 60.277 62.100 0.100 0.000 1.094 109 T CB 0.679 69.590 68.868 0.071 0.000 0.968 109 T HN 0.095 nan 8.240 nan 0.000 0.521 110 P HA -0.085 nan 4.420 nan 0.000 0.217 110 P C 1.384 178.673 177.300 -0.018 0.000 1.151 110 P CA 1.151 64.248 63.100 -0.004 0.000 0.849 110 P CB 0.065 31.764 31.700 -0.001 0.000 0.787 111 L N -1.576 119.653 121.223 0.008 0.000 2.217 111 L HA -0.135 4.205 4.340 0.000 0.000 0.211 111 L C 2.512 179.380 176.870 -0.004 0.000 1.107 111 L CA 1.268 56.114 54.840 0.009 0.000 0.783 111 L CB -0.586 41.488 42.059 0.025 0.000 0.919 111 L HN 0.016 nan 8.230 nan 0.000 0.442 112 Q N -0.293 119.509 119.800 0.004 0.000 2.096 112 Q HA -0.176 4.164 4.340 0.000 0.000 0.197 112 Q C 2.295 178.239 176.000 -0.092 0.000 0.964 112 Q CA 1.093 56.898 55.803 0.002 0.000 0.838 112 Q CB -0.031 28.748 28.738 0.068 0.000 0.906 112 Q HN 0.462 nan 8.270 nan 0.000 0.444 113 L N 0.343 121.463 121.223 -0.172 0.000 2.012 113 L HA -0.217 4.123 4.340 0.000 0.000 0.210 113 L C 1.782 178.427 176.870 -0.376 0.000 1.073 113 L CA 1.039 55.577 54.840 -0.504 0.000 0.748 113 L CB -0.126 41.549 42.059 -0.640 0.000 0.891 113 L HN 0.227 nan 8.230 nan 0.000 0.431 114 L N 0.074 121.183 121.223 -0.190 0.000 2.191 114 L HA -0.189 4.151 4.340 0.000 0.000 0.212 114 L C 2.490 179.333 176.870 -0.045 0.000 1.103 114 L CA 1.488 56.275 54.840 -0.088 0.000 0.769 114 L CB -1.226 40.825 42.059 -0.014 0.000 0.908 114 L HN 0.367 nan 8.230 nan 0.000 0.438 115 E N -0.132 120.038 120.200 -0.051 0.000 2.072 115 E HA -0.168 4.182 4.350 0.000 0.000 0.191 115 E C 2.198 178.794 176.600 -0.005 0.000 0.985 115 E CA 1.174 57.572 56.400 -0.003 0.000 0.801 115 E CB 0.055 29.759 29.700 0.006 0.000 0.750 115 E HN 0.312 nan 8.360 nan 0.000 0.452 116 K N -0.055 120.277 120.400 -0.114 0.000 2.026 116 K HA -0.119 4.201 4.320 0.000 0.000 0.208 116 K C 1.949 178.537 176.600 -0.019 0.000 1.048 116 K CA 1.296 57.496 56.287 -0.144 0.000 0.929 116 K CB -0.181 31.961 32.500 -0.597 0.000 0.713 116 K HN 0.155 nan 8.250 nan 0.000 0.439 117 I N 1.792 122.318 120.570 -0.073 0.000 2.208 117 I HA -0.273 3.897 4.170 0.000 0.000 0.245 117 I C 2.327 178.617 176.117 0.288 0.000 1.097 117 I CA 1.521 62.877 61.300 0.092 0.000 1.363 117 I CB -0.975 37.083 38.000 0.097 0.000 1.051 117 I HN 0.219 nan 8.210 nan 0.000 0.413 118 K N 1.329 121.860 120.400 0.218 0.000 2.057 118 K HA -0.166 4.154 4.320 0.000 0.000 0.207 118 K C 1.758 178.501 176.600 0.237 0.000 1.049 118 K CA 1.716 58.153 56.287 0.251 0.000 0.931 118 K CB -0.107 32.483 32.500 0.149 0.000 0.714 118 K HN 0.430 nan 8.250 nan 0.000 0.440 119 N N -0.292 118.523 118.700 0.193 0.000 2.188 119 N HA -0.157 4.583 4.740 0.000 0.000 0.184 119 N C 1.707 177.343 175.510 0.210 0.000 1.018 119 N CA 0.952 54.113 53.050 0.184 0.000 0.858 119 N CB -0.199 38.395 38.487 0.177 0.000 0.989 119 N HN 0.129 nan 8.380 nan 0.000 0.426 120 F N 1.512 121.526 119.950 0.106 0.000 2.046 120 F HA -0.158 4.369 4.527 0.000 0.000 0.297 120 F C 1.741 177.522 175.800 -0.032 0.000 1.123 120 F CA 1.506 59.511 58.000 0.009 0.000 1.199 120 F CB -0.578 38.321 39.000 -0.168 0.000 0.972 120 F HN -0.091 nan 8.300 nan 0.000 0.474 121 F N 0.558 120.554 119.950 0.076 0.000 2.171 121 F HA -0.193 4.334 4.527 0.000 0.000 0.300 121 F C 2.310 178.074 175.800 -0.059 0.000 1.090 121 F CA 1.748 59.718 58.000 -0.050 0.000 1.293 121 F CB -0.915 38.160 39.000 0.125 0.000 1.013 121 F HN 0.050 nan 8.300 nan 0.000 0.486 122 N N -0.240 118.565 118.700 0.175 0.000 2.142 122 N HA -0.158 4.582 4.740 0.000 0.000 0.186 122 N C 1.781 177.326 175.510 0.058 0.000 1.023 122 N CA 1.083 54.204 53.050 0.117 0.000 0.852 122 N CB 0.033 38.590 38.487 0.116 0.000 0.998 122 N HN 0.055 nan 8.380 nan 0.000 0.424 123 E N -0.303 119.915 120.200 0.029 0.000 2.107 123 E HA -0.056 4.294 4.350 0.000 0.000 0.191 123 E C 1.918 178.532 176.600 0.023 0.000 0.982 123 E CA 0.937 57.357 56.400 0.034 0.000 0.809 123 E CB -0.532 29.212 29.700 0.073 0.000 0.756 123 E HN 0.354 nan 8.360 nan 0.000 0.459 124 T N 1.462 115.960 114.554 -0.093 0.000 2.746 124 T HA -0.146 4.204 4.350 0.000 0.000 0.267 124 T C 1.897 176.640 174.700 0.071 0.000 1.039 124 T CA 1.583 63.677 62.100 -0.010 0.000 1.142 124 T CB -0.024 68.593 68.868 -0.419 0.000 0.866 124 T HN 0.153 nan 8.240 nan 0.000 0.444 125 K N 1.020 121.448 120.400 0.047 0.000 2.026 125 K HA -0.153 4.167 4.320 0.000 0.000 0.208 125 K C 2.094 178.717 176.600 0.038 0.000 1.048 125 K CA 1.487 57.815 56.287 0.070 0.000 0.929 125 K CB -0.100 32.456 32.500 0.094 0.000 0.713 125 K HN 0.146 nan 8.250 nan 0.000 0.439 126 N N 1.031 119.748 118.700 0.028 0.000 2.120 126 N HA -0.160 4.580 4.740 0.000 0.000 0.188 126 N C 1.916 177.405 175.510 -0.035 0.000 1.024 126 N CA 1.214 54.267 53.050 0.005 0.000 0.852 126 N CB -0.295 38.198 38.487 0.010 0.000 1.003 126 N HN 0.223 nan 8.380 nan 0.000 0.424 127 L N 0.053 121.242 121.223 -0.057 0.000 2.056 127 L HA -0.098 4.242 4.340 0.000 0.000 0.207 127 L C 1.878 178.621 176.870 -0.211 0.000 1.078 127 L CA 0.544 55.284 54.840 -0.167 0.000 0.749 127 L CB -0.318 41.582 42.059 -0.265 0.000 0.901 127 L HN 0.102 nan 8.230 nan 0.000 0.433 128 L N -0.142 121.000 121.223 -0.135 0.000 2.201 128 L HA -0.172 4.168 4.340 0.000 0.000 0.212 128 L C 2.418 179.256 176.870 -0.052 0.000 1.105 128 L CA 1.569 56.355 54.840 -0.089 0.000 0.775 128 L CB -0.869 41.202 42.059 0.020 0.000 0.913 128 L HN 0.276 nan 8.230 nan 0.000 0.440 129 E N -1.104 119.067 120.200 -0.048 0.000 2.150 129 E HA -0.169 4.181 4.350 0.000 0.000 0.193 129 E C 2.037 178.612 176.600 -0.042 0.000 0.985 129 E CA 0.559 56.936 56.400 -0.038 0.000 0.814 129 E CB 0.179 29.872 29.700 -0.012 0.000 0.752 129 E HN 0.302 nan 8.360 nan 0.000 0.466 130 K N 0.827 121.181 120.400 -0.076 0.000 2.031 130 K HA -0.063 4.257 4.320 0.000 0.000 0.205 130 K C 0.520 177.042 176.600 -0.130 0.000 1.049 130 K CA 1.054 57.284 56.287 -0.095 0.000 0.939 130 K CB -0.001 32.428 32.500 -0.119 0.000 0.717 130 K HN 0.244 nan 8.250 nan 0.000 0.438 131 D N -1.348 118.944 120.400 -0.181 0.000 2.795 131 D HA -0.027 4.613 4.640 0.000 0.000 0.206 131 D C 0.558 176.695 176.300 -0.271 0.000 1.278 131 D CA -0.621 53.218 54.000 -0.269 0.000 0.839 131 D CB -0.168 40.416 40.800 -0.360 0.000 1.700 131 D HN 0.113 nan 8.370 nan 0.000 0.549 132 W N 2.706 123.899 121.300 -0.178 0.000 2.421 132 W HA -0.042 4.618 4.660 0.000 0.000 0.270 132 W C 0.339 176.756 176.519 -0.170 0.000 1.233 132 W CA 0.147 57.392 57.345 -0.167 0.000 1.226 132 W CB -1.109 28.278 29.460 -0.122 0.000 1.121 132 W HN 0.234 nan 8.180 nan 0.000 0.579 133 N N 0.786 119.233 118.700 -0.422 0.000 2.467 133 N HA -0.038 4.702 4.740 0.000 0.000 0.184 133 N C 0.850 176.188 175.510 -0.288 0.000 1.106 133 N CA 0.253 53.105 53.050 -0.329 0.000 0.892 133 N CB 0.083 38.270 38.487 -0.501 0.000 0.969 133 N HN 0.001 nan 8.380 nan 0.000 0.454 134 I N 0.819 121.153 120.570 -0.394 0.000 2.948 134 I HA -0.178 3.992 4.170 0.000 0.000 0.290 134 I C 0.916 176.719 176.117 -0.522 0.000 1.226 134 I CA 0.801 61.781 61.300 -0.534 0.000 1.413 134 I CB -0.395 37.155 38.000 -0.751 0.000 1.352 134 I HN 0.323 nan 8.210 nan 0.000 0.597 135 F N 1.900 121.697 119.950 -0.255 0.000 2.656 135 F HA -0.268 4.259 4.527 0.000 0.000 0.381 135 F C 1.428 177.097 175.800 -0.219 0.000 0.603 135 F CA 0.724 58.517 58.000 -0.344 0.000 1.335 135 F CB -1.418 37.093 39.000 -0.815 0.000 1.836 135 F HN 0.572 nan 8.300 nan 0.000 0.290 136 T N -0.021 114.522 114.554 -0.018 0.000 3.105 136 T HA 0.075 4.425 4.350 0.000 0.000 0.253 136 T C 0.525 175.217 174.700 -0.014 0.000 1.047 136 T CA -0.019 62.076 62.100 -0.008 0.000 0.944 136 T CB 0.016 68.859 68.868 -0.042 0.000 1.016 136 T HN 0.228 nan 8.240 nan 0.000 0.544 137 K N 2.130 122.520 120.400 -0.017 0.000 2.326 137 K HA 0.094 4.414 4.320 0.000 0.000 0.275 137 K C 0.062 176.647 176.600 -0.025 0.000 1.018 137 K CA -0.417 55.850 56.287 -0.032 0.000 0.962 137 K CB 0.358 32.834 32.500 -0.040 0.000 0.953 137 K HN 0.007 nan 8.250 nan 0.000 0.475 138 N N 4.064 122.736 118.700 -0.046 0.000 2.402 138 N HA 0.027 4.767 4.740 0.000 0.000 0.252 138 N C -0.692 174.743 175.510 -0.126 0.000 1.118 138 N CA -0.219 52.798 53.050 -0.054 0.000 0.945 138 N CB 0.090 38.552 38.487 -0.041 0.000 1.147 138 N HN 0.512 nan 8.380 nan 0.000 0.495 139 c N 3.227 121.694 118.600 -0.221 0.000 2.688 139 c HA 0.224 4.794 4.570 0.000 0.000 0.297 139 c C 1.870 175.553 174.090 -0.679 0.000 1.308 139 c CA -0.704 55.307 56.329 -0.530 0.000 1.726 139 c CB -1.407 40.594 42.510 -0.849 0.000 1.982 139 c HN 0.671 nan 8.230 nan 0.000 0.604 140 N N 2.315 120.862 118.700 -0.255 0.000 2.018 140 N HA -0.153 4.587 4.740 0.000 0.000 0.196 140 N C 1.358 176.833 175.510 -0.057 0.000 1.043 140 N CA 1.634 54.647 53.050 -0.062 0.000 0.856 140 N CB -0.533 37.990 38.487 0.059 0.000 1.042 140 N HN 0.660 nan 8.380 nan 0.000 0.423 141 N N 0.215 118.874 118.700 -0.069 0.000 2.149 141 N HA -0.067 4.673 4.740 0.000 0.000 0.188 141 N C 1.695 177.186 175.510 -0.032 0.000 1.019 141 N CA 1.083 54.116 53.050 -0.029 0.000 0.857 141 N CB -0.074 38.395 38.487 -0.031 0.000 0.997 141 N HN 0.114 nan 8.380 nan 0.000 0.426 142 S N 0.282 115.906 115.700 -0.126 0.000 2.368 142 S HA -0.049 4.421 4.470 0.000 0.000 0.225 142 S C 1.421 176.088 174.600 0.111 0.000 1.030 142 S CA 0.906 59.067 58.200 -0.065 0.000 0.999 142 S CB -0.215 62.886 63.200 -0.164 0.000 0.844 142 S HN 0.262 nan 8.310 nan 0.000 0.459 143 F N 1.740 121.705 119.950 0.025 0.000 2.206 143 F HA 0.156 4.683 4.527 0.000 0.000 0.298 143 F C 2.554 178.359 175.800 0.009 0.000 1.090 143 F CA -0.047 57.958 58.000 0.009 0.000 1.323 143 F CB -1.430 37.566 39.000 -0.006 0.000 1.028 143 F HN 0.172 nan 8.300 nan 0.000 0.492 144 A N 0.064 123.007 122.820 0.204 0.000 2.019 144 A HA -0.188 4.132 4.320 0.000 0.000 0.219 144 A C 2.252 179.890 177.584 0.090 0.000 1.164 144 A CA 1.351 53.461 52.037 0.122 0.000 0.644 144 A CB -0.658 18.400 19.000 0.096 0.000 0.805 144 A HN 0.337 nan 8.150 nan 0.000 0.449 145 K N -0.668 119.787 120.400 0.092 0.000 2.097 145 K HA -0.040 4.280 4.320 0.000 0.000 0.205 145 K C 0.478 177.120 176.600 0.070 0.000 1.050 145 K CA 0.485 56.813 56.287 0.070 0.000 0.938 145 K CB -0.516 32.023 32.500 0.064 0.000 0.718 145 K HN 0.500 nan 8.250 nan 0.000 0.442 146 c N 1.891 120.546 118.600 0.091 0.000 2.502 146 c HA 0.056 4.626 4.570 0.000 0.000 0.404 146 c C 1.057 175.171 174.090 0.040 0.000 1.409 146 c CA -0.188 56.181 56.329 0.068 0.000 1.648 146 c CB -0.382 42.167 42.510 0.065 0.000 2.571 146 c HN 0.309 nan 8.230 nan 0.000 0.601 147 S N 1.593 117.309 115.700 0.028 0.000 2.671 147 S HA 0.733 5.203 4.470 0.000 0.000 0.299 147 S C -0.343 174.259 174.600 0.004 0.000 1.116 147 S CA 0.510 58.719 58.200 0.016 0.000 0.912 147 S CB 1.550 64.760 63.200 0.017 0.000 1.130 147 S HN 1.496 nan 8.310 nan 0.000 0.501 148 S N 0.000 115.699 115.700 -0.001 0.000 2.498 148 S HA 0.000 4.470 4.470 0.000 0.000 0.327 148 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 148 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517