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 2p0b_1_A DATA FIRST_RESID 19 DATA SEQUENCE NPDAACLDCH KPDTEGMHGK HASVINPNNK LPVTCTNCHG QPSPQHREGV DATA SEQUENCE KDVMRFNEPM YKVGEQNSVC MSCHLPEQLQ KAFWPHDVHV TKVACASCHS DATA SEQUENCE LHPQQDTMQT LSDKGRIKIC VDCHSDQRTN PNFNPASVPL LK 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.515 175.510 0.009 0.000 1.280 19 N CA 0.000 53.055 53.050 0.009 0.000 0.885 19 N CB 0.000 38.491 38.487 0.006 0.000 1.341 20 P HA -0.022 nan 4.420 nan 0.000 0.216 20 P C 0.275 177.581 177.300 0.010 0.000 1.150 20 P CA 1.397 64.500 63.100 0.005 0.000 0.837 20 P CB -0.159 31.542 31.700 0.002 0.000 0.786 21 D N -0.867 119.540 120.400 0.013 0.000 2.310 21 D HA -0.046 4.589 4.640 -0.009 0.000 0.212 21 D C 1.917 178.235 176.300 0.029 0.000 0.965 21 D CA 1.072 55.084 54.000 0.020 0.000 0.879 21 D CB -0.682 40.126 40.800 0.014 0.000 0.921 21 D HN 0.104 nan 8.370 nan 0.000 0.510 22 A N 1.240 124.075 122.820 0.025 0.000 1.940 22 A HA -0.127 4.188 4.320 -0.009 0.000 0.219 22 A C 2.344 179.947 177.584 0.031 0.000 1.176 22 A CA 2.132 54.186 52.037 0.028 0.000 0.631 22 A CB -0.741 18.272 19.000 0.021 0.000 0.814 22 A HN 0.247 nan 8.150 nan 0.000 0.446 23 A N -0.723 122.112 122.820 0.024 0.000 1.892 23 A HA -0.237 4.078 4.320 -0.009 0.000 0.218 23 A C 2.341 179.950 177.584 0.041 0.000 1.188 23 A CA 1.907 53.957 52.037 0.022 0.000 0.631 23 A CB -1.401 17.604 19.000 0.009 0.000 0.822 23 A HN 0.672 nan 8.150 nan 0.000 0.447 24 C N -0.755 118.580 119.300 0.058 0.000 2.440 24 C HA 0.026 4.481 4.460 -0.009 0.000 0.278 24 C C 2.304 177.394 174.990 0.165 0.000 1.295 24 C CA 0.672 59.764 59.018 0.123 0.000 1.738 24 C CB -1.452 26.341 27.740 0.087 0.000 1.987 24 C HN 0.577 nan 8.230 nan 0.000 0.492 25 L N 1.003 122.290 121.223 0.106 0.000 2.650 25 L HA -0.019 4.316 4.340 -0.009 0.000 0.235 25 L C 1.751 178.660 176.870 0.066 0.000 1.149 25 L CA 0.713 55.615 54.840 0.102 0.000 0.887 25 L CB -0.679 41.428 42.059 0.080 0.000 1.021 25 L HN 0.351 nan 8.230 nan 0.000 0.441 26 D N -0.689 119.740 120.400 0.049 0.000 2.224 26 D HA -0.119 4.516 4.640 -0.009 0.000 0.205 26 D C 1.904 178.204 176.300 -0.001 0.000 0.965 26 D CA 1.066 55.080 54.000 0.022 0.000 0.852 26 D CB 0.321 41.131 40.800 0.016 0.000 0.947 26 D HN 0.312 nan 8.370 nan 0.000 0.494 27 C N -1.069 118.219 119.300 -0.021 0.000 2.478 27 C HA 0.248 4.703 4.460 -0.009 0.000 0.397 27 C C 0.794 175.686 174.990 -0.164 0.000 1.360 27 C CA -0.503 58.444 59.018 -0.119 0.000 2.191 27 C CB -0.624 26.989 27.740 -0.212 0.000 2.654 27 C HN 0.308 nan 8.230 nan 0.000 0.548 28 H N 2.072 121.156 119.070 0.023 0.000 2.615 28 H HA 0.198 4.750 4.556 -0.007 0.000 0.363 28 H C -0.116 175.227 175.328 0.025 0.000 1.148 28 H CA 0.590 56.649 56.048 0.018 0.000 1.401 28 H CB 0.469 30.239 29.762 0.014 0.000 1.461 28 H HN 0.350 nan 8.280 nan 0.000 0.588 29 K N 3.626 124.117 120.400 0.151 0.000 2.383 29 K HA 0.070 4.385 4.320 -0.009 0.000 0.286 29 K C -1.716 174.960 176.600 0.127 0.000 1.051 29 K CA -1.451 54.898 56.287 0.105 0.000 0.974 29 K CB 0.641 33.190 32.500 0.081 0.000 0.968 29 K HN 0.375 nan 8.250 nan 0.000 0.475 30 P HA -0.191 nan 4.420 nan 0.000 0.225 30 P C 0.262 177.723 177.300 0.268 0.000 1.148 30 P CA 1.080 64.273 63.100 0.155 0.000 0.779 30 P CB 0.217 31.994 31.700 0.129 0.000 0.780 31 D N -1.037 119.497 120.400 0.224 0.000 2.255 31 D HA -0.111 4.524 4.640 -0.009 0.000 0.224 31 D C 1.709 178.190 176.300 0.300 0.000 0.997 31 D CA 2.102 56.268 54.000 0.276 0.000 0.906 31 D CB -1.724 39.136 40.800 0.100 0.000 1.047 31 D HN 0.131 nan 8.370 nan 0.000 0.458 32 T N -1.948 112.708 114.554 0.170 0.000 2.985 32 T HA 0.034 4.379 4.350 -0.009 0.000 0.266 32 T C 1.458 176.205 174.700 0.078 0.000 1.076 32 T CA 0.782 62.959 62.100 0.129 0.000 1.135 32 T CB -0.285 68.621 68.868 0.064 0.000 0.890 32 T HN 0.235 nan 8.240 nan 0.000 0.480 33 E N 0.892 121.137 120.200 0.075 0.000 2.501 33 E HA 0.318 4.662 4.350 -0.009 0.000 0.201 33 E C 0.906 177.590 176.600 0.139 0.000 1.016 33 E CA -0.513 55.881 56.400 -0.011 0.000 0.920 33 E CB 0.507 30.209 29.700 0.004 0.000 1.023 33 E HN 0.610 nan 8.360 nan 0.000 0.474 34 G N 1.264 110.156 108.800 0.154 0.000 2.448 34 G HA2 0.326 4.281 3.960 -0.009 0.000 0.285 34 G HA3 0.326 4.281 3.960 -0.009 0.000 0.285 34 G C -0.412 174.384 174.900 -0.172 0.000 1.176 34 G CA -0.604 44.468 45.100 -0.047 0.000 0.852 34 G HN -0.016 nan 8.290 nan 0.000 0.530 35 M N 1.198 120.568 119.600 -0.382 0.000 2.094 35 M HA 0.394 4.869 4.480 -0.009 0.000 0.348 35 M C -0.164 175.856 176.300 -0.467 0.000 1.267 35 M CA -0.512 54.529 55.300 -0.433 0.000 1.125 35 M CB -0.106 32.293 32.600 -0.335 0.000 1.527 35 M HN 0.601 nan 8.290 nan 0.000 0.447 36 H N 2.184 121.255 119.070 0.002 0.000 2.893 36 H HA 0.459 5.008 4.556 -0.012 0.000 0.270 36 H C 1.021 176.357 175.328 0.013 0.000 1.095 36 H CA -0.153 55.907 56.048 0.021 0.000 1.186 36 H CB 0.664 30.453 29.762 0.045 0.000 1.562 36 H HN 0.821 nan 8.280 nan 0.000 0.536 37 G N 0.277 109.118 108.800 0.070 0.000 2.508 37 G HA2 -0.036 3.919 3.960 -0.009 0.000 0.278 37 G HA3 -0.036 3.919 3.960 -0.009 0.000 0.278 37 G C 1.079 175.987 174.900 0.014 0.000 1.389 37 G CA -0.357 44.774 45.100 0.052 0.000 1.050 37 G HN 0.043 nan 8.290 nan 0.000 0.522 38 K N -0.415 119.965 120.400 -0.034 0.000 2.113 38 K HA -0.158 4.156 4.320 -0.009 0.000 0.208 38 K C 2.161 178.666 176.600 -0.158 0.000 1.047 38 K CA 1.606 57.821 56.287 -0.120 0.000 0.928 38 K CB -0.753 31.621 32.500 -0.209 0.000 0.716 38 K HN 0.629 nan 8.250 nan 0.000 0.446 39 H N -0.800 118.224 119.070 -0.077 0.000 2.521 39 H HA 0.047 4.607 4.556 0.007 0.000 0.286 39 H C 1.631 176.907 175.328 -0.087 0.000 1.034 39 H CA 0.944 56.937 56.048 -0.092 0.000 1.278 39 H CB 0.043 29.727 29.762 -0.130 0.000 1.386 39 H HN 0.300 nan 8.280 nan 0.000 0.567 40 A N 0.308 123.136 122.820 0.013 0.000 2.019 40 A HA -0.151 4.164 4.320 -0.009 0.000 0.219 40 A C 2.077 179.659 177.584 -0.004 0.000 1.164 40 A CA 1.691 53.723 52.037 -0.008 0.000 0.644 40 A CB -0.261 18.744 19.000 0.008 0.000 0.805 40 A HN 0.479 nan 8.150 nan 0.000 0.449 41 S N -1.443 114.249 115.700 -0.014 0.000 2.629 41 S HA 0.401 4.866 4.470 -0.009 0.000 0.236 41 S C 0.244 174.825 174.600 -0.031 0.000 1.010 41 S CA 0.153 58.343 58.200 -0.017 0.000 0.981 41 S CB -0.688 62.502 63.200 -0.016 0.000 0.919 41 S HN 0.846 nan 8.310 nan 0.000 0.514 42 V N -0.749 119.142 119.914 -0.039 0.000 2.966 42 V HA 0.676 4.791 4.120 -0.009 0.000 0.317 42 V C -0.201 175.873 176.094 -0.032 0.000 1.070 42 V CA -1.237 61.033 62.300 -0.049 0.000 1.008 42 V CB 0.848 32.620 31.823 -0.085 0.000 1.070 42 V HN 0.200 nan 8.190 nan 0.000 0.457 43 I N 2.833 123.380 120.570 -0.038 0.000 2.385 43 I HA 0.337 4.502 4.170 -0.009 0.000 0.294 43 I C 0.312 176.404 176.117 -0.041 0.000 0.988 43 I CA -0.225 61.055 61.300 -0.033 0.000 1.265 43 I CB 1.195 39.176 38.000 -0.031 0.000 1.388 43 I HN 0.869 nan 8.210 nan 0.000 0.480 44 N N 9.272 127.950 118.700 -0.036 0.000 2.438 44 N HA 0.065 4.800 4.740 -0.009 0.000 0.267 44 N C -1.659 173.820 175.510 -0.051 0.000 1.222 44 N CA -1.305 51.718 53.050 -0.045 0.000 0.930 44 N CB 1.083 39.548 38.487 -0.036 0.000 1.083 44 N HN 0.309 nan 8.380 nan 0.000 0.476 45 P HA -0.056 nan 4.420 nan 0.000 0.230 45 P C 0.105 177.375 177.300 -0.049 0.000 1.158 45 P CA 1.100 64.164 63.100 -0.061 0.000 0.769 45 P CB 0.312 31.963 31.700 -0.081 0.000 0.807 46 N N 0.322 118.993 118.700 -0.049 0.000 2.376 46 N HA -0.079 4.656 4.740 -0.009 0.000 0.177 46 N C 1.081 176.573 175.510 -0.030 0.000 1.024 46 N CA 0.814 53.841 53.050 -0.039 0.000 0.893 46 N CB -0.172 38.291 38.487 -0.039 0.000 0.980 46 N HN 0.237 nan 8.380 nan 0.000 0.439 47 N N -0.600 118.083 118.700 -0.029 0.000 2.082 47 N HA 0.062 4.797 4.740 -0.009 0.000 0.228 47 N C -0.438 175.060 175.510 -0.021 0.000 1.341 47 N CA 0.043 53.080 53.050 -0.023 0.000 0.873 47 N CB 0.515 38.989 38.487 -0.020 0.000 1.137 47 N HN -0.229 nan 8.380 nan 0.000 0.505 48 K N 0.123 120.508 120.400 -0.024 0.000 3.274 48 K HA -0.151 4.164 4.320 -0.009 0.000 0.300 48 K C -0.662 175.926 176.600 -0.019 0.000 1.230 48 K CA 0.541 56.814 56.287 -0.022 0.000 0.884 48 K CB -2.107 30.382 32.500 -0.019 0.000 1.242 48 K HN 0.442 nan 8.250 nan 0.000 0.467 49 L N 0.358 121.569 121.223 -0.019 0.000 2.334 49 L HA 0.439 4.773 4.340 -0.009 0.000 0.270 49 L C -2.064 174.796 176.870 -0.017 0.000 1.018 49 L CA -2.488 52.343 54.840 -0.016 0.000 0.811 49 L CB 1.083 43.134 42.059 -0.014 0.000 1.271 49 L HN -0.259 nan 8.230 nan 0.000 0.443 50 P HA -0.014 nan 4.420 nan 0.000 0.266 50 P C -0.595 176.697 177.300 -0.013 0.000 1.195 50 P CA -0.210 62.882 63.100 -0.013 0.000 0.768 50 P CB 0.380 32.075 31.700 -0.008 0.000 0.838 51 V N 3.267 123.174 119.914 -0.011 0.000 2.599 51 V HA 0.129 4.244 4.120 -0.009 0.000 0.300 51 V C 1.043 177.127 176.094 -0.017 0.000 1.034 51 V CA 0.687 62.980 62.300 -0.013 0.000 1.115 51 V CB 0.048 31.875 31.823 0.008 0.000 0.934 51 V HN 0.747 nan 8.190 nan 0.000 0.485 52 T N 1.135 115.678 114.554 -0.019 0.000 2.940 52 T HA 0.260 4.605 4.350 -0.009 0.000 0.288 52 T C 1.146 175.846 174.700 -0.001 0.000 1.045 52 T CA -0.438 61.656 62.100 -0.010 0.000 1.018 52 T CB 1.284 70.150 68.868 -0.003 0.000 1.151 52 T HN 0.554 nan 8.240 nan 0.000 0.529 53 C N 1.293 120.609 119.300 0.026 0.000 2.401 53 C HA -0.118 4.337 4.460 -0.009 0.000 0.276 53 C C 3.139 178.193 174.990 0.106 0.000 1.233 53 C CA 1.620 60.692 59.018 0.090 0.000 1.753 53 C CB -1.845 25.945 27.740 0.084 0.000 2.029 53 C HN 1.087 nan 8.230 nan 0.000 0.478 54 T N -1.077 113.510 114.554 0.054 0.000 2.995 54 T HA -0.112 4.233 4.350 -0.009 0.000 0.269 54 T C 1.194 175.906 174.700 0.020 0.000 1.091 54 T CA 1.612 63.740 62.100 0.047 0.000 1.128 54 T CB -0.950 67.928 68.868 0.017 0.000 0.891 54 T HN 0.686 nan 8.240 nan 0.000 0.492 55 N N 0.039 118.737 118.700 -0.003 0.000 2.289 55 N HA -0.039 4.695 4.740 -0.009 0.000 0.184 55 N C 1.446 176.928 175.510 -0.046 0.000 1.016 55 N CA 1.255 54.287 53.050 -0.029 0.000 0.872 55 N CB -0.239 38.223 38.487 -0.042 0.000 0.973 55 N HN 0.464 nan 8.380 nan 0.000 0.433 56 C N -1.296 117.965 119.300 -0.066 0.000 2.563 56 C HA 0.168 4.623 4.460 -0.009 0.000 0.346 56 C C 1.874 176.836 174.990 -0.047 0.000 1.334 56 C CA -0.121 58.841 59.018 -0.093 0.000 1.938 56 C CB -0.558 27.006 27.740 -0.293 0.000 2.445 56 C HN 0.527 nan 8.230 nan 0.000 0.541 57 H N 0.411 119.546 119.070 0.109 0.000 2.648 57 H HA 0.282 4.833 4.556 -0.008 0.000 0.265 57 H C 1.603 176.911 175.328 -0.034 0.000 0.961 57 H CA 1.170 57.239 56.048 0.035 0.000 1.185 57 H CB 0.071 29.862 29.762 0.048 0.000 1.449 57 H HN 0.560 nan 8.280 nan 0.000 0.523 58 G N 1.237 110.076 108.800 0.066 0.000 2.598 58 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.244 58 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.244 58 G C -0.576 174.337 174.900 0.022 0.000 1.302 58 G CA -0.563 44.548 45.100 0.019 0.000 0.903 58 G HN 0.245 nan 8.290 nan 0.000 0.575 59 Q N 0.624 120.424 119.800 -0.001 0.000 2.330 59 Q HA 0.499 4.834 4.340 -0.009 0.000 0.269 59 Q C -2.453 173.517 176.000 -0.050 0.000 1.022 59 Q CA -1.588 54.198 55.803 -0.028 0.000 0.796 59 Q CB 1.979 30.704 28.738 -0.021 0.000 1.271 59 Q HN 0.387 nan 8.270 nan 0.000 0.450 60 P HA 0.007 nan 4.420 nan 0.000 0.268 60 P C -0.247 177.010 177.300 -0.072 0.000 1.205 60 P CA 0.140 63.091 63.100 -0.248 0.000 0.771 60 P CB 0.700 31.991 31.700 -0.683 0.000 0.858 61 S N 2.653 118.372 115.700 0.032 0.000 2.730 61 S HA 0.432 4.897 4.470 -0.009 0.000 0.284 61 S C -1.761 172.872 174.600 0.056 0.000 1.153 61 S CA -1.304 56.922 58.200 0.043 0.000 0.995 61 S CB 0.374 63.611 63.200 0.061 0.000 1.058 61 S HN 0.181 nan 8.310 nan 0.000 0.552 62 P HA -0.046 nan 4.420 nan 0.000 0.221 62 P C 0.501 177.836 177.300 0.057 0.000 1.145 62 P CA 1.087 64.211 63.100 0.040 0.000 0.795 62 P CB -0.042 31.672 31.700 0.024 0.000 0.775 63 Q N -2.766 117.073 119.800 0.065 0.000 2.280 63 Q HA 0.009 4.344 4.340 -0.009 0.000 0.202 63 Q C 1.450 177.499 176.000 0.082 0.000 0.903 63 Q CA 0.150 55.986 55.803 0.056 0.000 0.948 63 Q CB -0.921 27.837 28.738 0.034 0.000 1.058 63 Q HN 0.370 nan 8.270 nan 0.000 0.493 64 H N 1.367 120.442 119.070 0.009 0.000 2.321 64 H HA -0.125 4.426 4.556 -0.010 0.000 0.295 64 H C 1.279 176.612 175.328 0.008 0.000 1.102 64 H CA 2.007 58.064 56.048 0.015 0.000 1.266 64 H CB 0.360 30.136 29.762 0.024 0.000 1.363 64 H HN 0.132 nan 8.280 nan 0.000 0.492 65 R N 0.095 120.579 120.500 -0.025 0.000 2.293 65 R HA -0.073 4.262 4.340 -0.009 0.000 0.219 65 R C 1.498 177.739 176.300 -0.098 0.000 1.091 65 R CA 1.058 57.099 56.100 -0.098 0.000 1.004 65 R CB 0.107 30.390 30.300 -0.029 0.000 0.865 65 R HN 0.471 nan 8.270 nan 0.000 0.469 66 E N -0.096 120.062 120.200 -0.071 0.000 2.442 66 E HA 0.048 4.393 4.350 -0.009 0.000 0.195 66 E C 0.615 177.171 176.600 -0.074 0.000 1.030 66 E CA 0.537 56.903 56.400 -0.057 0.000 0.869 66 E CB 0.513 30.195 29.700 -0.031 0.000 0.857 66 E HN 0.407 nan 8.360 nan 0.000 0.505 67 G N 1.603 110.339 108.800 -0.108 0.000 2.828 67 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.262 67 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.262 67 G C 0.053 174.910 174.900 -0.072 0.000 1.033 67 G CA 0.242 45.278 45.100 -0.106 0.000 1.248 67 G HN 0.247 nan 8.290 nan 0.000 0.551 68 V N -1.789 118.097 119.914 -0.047 0.000 3.158 68 V HA 0.797 4.912 4.120 -0.009 0.000 0.311 68 V C 0.791 176.897 176.094 0.019 0.000 1.181 68 V CA -1.399 60.892 62.300 -0.016 0.000 1.054 68 V CB 1.826 33.657 31.823 0.014 0.000 1.085 68 V HN 0.310 nan 8.190 nan 0.000 0.446 69 K N 1.336 121.756 120.400 0.034 0.000 3.216 69 K HA 0.115 4.429 4.320 -0.009 0.000 0.277 69 K C 0.094 176.813 176.600 0.198 0.000 1.246 69 K CA 0.431 56.796 56.287 0.131 0.000 1.227 69 K CB -0.350 32.208 32.500 0.095 0.000 1.487 69 K HN 0.884 nan 8.250 nan 0.000 0.341 70 D N -0.333 120.173 120.400 0.177 0.000 2.394 70 D HA -0.101 4.534 4.640 -0.009 0.000 0.237 70 D C 1.039 177.419 176.300 0.134 0.000 1.028 70 D CA 0.246 54.333 54.000 0.146 0.000 0.937 70 D CB -0.568 40.323 40.800 0.152 0.000 1.072 70 D HN 0.031 nan 8.370 nan 0.000 0.457 71 V N -1.256 118.765 119.914 0.179 0.000 2.785 71 V HA 0.463 4.578 4.120 -0.009 0.000 0.300 71 V C 0.341 176.486 176.094 0.085 0.000 1.062 71 V CA -1.233 61.142 62.300 0.125 0.000 1.029 71 V CB 0.825 32.746 31.823 0.164 0.000 1.024 71 V HN 0.203 nan 8.190 nan 0.000 0.477 72 M N 4.011 123.549 119.600 -0.103 0.000 2.238 72 M HA 0.412 4.886 4.480 -0.009 0.000 0.347 72 M C -0.060 176.096 176.300 -0.241 0.000 1.173 72 M CA 0.336 55.368 55.300 -0.446 0.000 1.147 72 M CB -0.035 32.165 32.600 -0.666 0.000 1.547 72 M HN 0.818 nan 8.290 nan 0.000 0.455 73 R N 4.102 124.489 120.500 -0.190 0.000 2.439 73 R HA 0.491 4.826 4.340 -0.009 0.000 0.310 73 R C -1.549 174.618 176.300 -0.222 0.000 0.955 73 R CA -0.477 55.579 56.100 -0.073 0.000 0.853 73 R CB 1.186 31.555 30.300 0.114 0.000 1.171 73 R HN 0.569 nan 8.270 nan 0.000 0.449 74 F N 1.605 121.649 119.950 0.156 0.000 2.404 74 F HA 0.232 4.761 4.527 0.004 0.000 0.339 74 F C 1.447 177.292 175.800 0.075 0.000 1.105 74 F CA -0.635 57.421 58.000 0.094 0.000 1.087 74 F CB 0.953 39.991 39.000 0.064 0.000 1.143 74 F HN 0.660 nan 8.300 nan 0.000 0.491 75 N N 1.365 120.204 118.700 0.231 0.000 2.725 75 N HA -0.223 4.512 4.740 -0.009 0.000 0.249 75 N C -0.774 174.775 175.510 0.065 0.000 1.103 75 N CA 0.421 53.543 53.050 0.120 0.000 0.707 75 N CB -0.428 38.127 38.487 0.114 0.000 1.043 75 N HN 0.770 nan 8.380 nan 0.000 0.553 76 E N -0.904 119.330 120.200 0.058 0.000 2.336 76 E HA 0.285 4.630 4.350 -0.009 0.000 0.267 76 E C -1.995 174.597 176.600 -0.013 0.000 0.906 76 E CA -1.769 54.637 56.400 0.011 0.000 0.781 76 E CB 1.498 31.204 29.700 0.011 0.000 1.261 76 E HN -0.002 nan 8.360 nan 0.000 0.436 77 P HA -0.102 nan 4.420 nan 0.000 0.237 77 P C 1.225 178.461 177.300 -0.106 0.000 1.178 77 P CA 0.910 63.969 63.100 -0.068 0.000 0.766 77 P CB 0.168 31.824 31.700 -0.073 0.000 0.876 78 M N -1.201 118.300 119.600 -0.165 0.000 2.080 78 M HA -0.136 4.339 4.480 -0.009 0.000 0.260 78 M C -0.052 175.974 176.300 -0.458 0.000 1.068 78 M CA 1.857 56.935 55.300 -0.369 0.000 1.109 78 M CB -0.114 32.152 32.600 -0.557 0.000 1.342 78 M HN -0.194 nan 8.290 nan 0.000 0.405 79 Y N 0.591 120.859 120.300 -0.053 0.000 2.487 79 Y HA 0.407 4.952 4.550 -0.008 0.000 0.337 79 Y C -0.104 175.778 175.900 -0.031 0.000 1.076 79 Y CA -1.168 56.903 58.100 -0.049 0.000 1.115 79 Y CB 0.867 39.280 38.460 -0.077 0.000 1.235 79 Y HN -0.061 nan 8.280 nan 0.000 0.468 80 K N 0.548 121.044 120.400 0.161 0.000 2.276 80 K HA 0.129 4.444 4.320 -0.009 0.000 0.259 80 K C 0.842 177.497 176.600 0.092 0.000 1.001 80 K CA -0.249 56.093 56.287 0.091 0.000 0.927 80 K CB 0.759 33.303 32.500 0.073 0.000 0.969 80 K HN 0.473 nan 8.250 nan 0.000 0.490 81 V N 2.012 121.971 119.914 0.073 0.000 2.278 81 V HA -0.287 3.828 4.120 -0.009 0.000 0.251 81 V C 2.208 178.348 176.094 0.078 0.000 1.062 81 V CA 2.503 64.851 62.300 0.080 0.000 1.038 81 V CB -0.969 30.901 31.823 0.078 0.000 0.646 81 V HN 1.133 nan 8.190 nan 0.000 0.447 82 G N -0.875 107.963 108.800 0.063 0.000 2.418 82 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.217 82 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.217 82 G C 1.448 176.371 174.900 0.039 0.000 1.158 82 G CA 0.959 46.089 45.100 0.050 0.000 0.771 82 G HN 0.598 nan 8.290 nan 0.000 0.545 83 E N 0.119 120.340 120.200 0.036 0.000 2.051 83 E HA -0.150 4.195 4.350 -0.009 0.000 0.192 83 E C 2.690 179.268 176.600 -0.036 0.000 0.991 83 E CA 1.101 57.494 56.400 -0.012 0.000 0.799 83 E CB -0.150 29.544 29.700 -0.009 0.000 0.748 83 E HN 0.528 nan 8.360 nan 0.000 0.449 84 Q N 0.470 120.278 119.800 0.014 0.000 2.020 84 Q HA -0.150 4.185 4.340 -0.009 0.000 0.202 84 Q C 1.993 178.110 176.000 0.194 0.000 0.982 84 Q CA 1.265 57.117 55.803 0.083 0.000 0.838 84 Q CB -0.114 28.726 28.738 0.170 0.000 0.899 84 Q HN 0.187 nan 8.270 nan 0.000 0.423 85 N N 0.031 118.810 118.700 0.131 0.000 2.309 85 N HA -0.068 4.667 4.740 -0.009 0.000 0.182 85 N C 1.721 177.273 175.510 0.070 0.000 1.018 85 N CA 0.905 54.016 53.050 0.103 0.000 0.876 85 N CB -0.215 38.322 38.487 0.084 0.000 0.972 85 N HN 0.042 nan 8.380 nan 0.000 0.434 86 S N 0.122 115.854 115.700 0.053 0.000 2.382 86 S HA -0.063 4.402 4.470 -0.009 0.000 0.228 86 S C 2.163 176.782 174.600 0.031 0.000 1.027 86 S CA 0.641 58.858 58.200 0.030 0.000 0.991 86 S CB -0.232 62.975 63.200 0.012 0.000 0.823 86 S HN 0.095 nan 8.310 nan 0.000 0.469 87 V N 1.443 121.388 119.914 0.052 0.000 2.282 87 V HA -0.295 3.820 4.120 -0.009 0.000 0.249 87 V C 2.464 178.580 176.094 0.035 0.000 1.057 87 V CA 1.765 64.098 62.300 0.055 0.000 1.032 87 V CB -1.104 30.807 31.823 0.145 0.000 0.645 87 V HN 0.612 nan 8.190 nan 0.000 0.447 88 C N -0.263 119.059 119.300 0.037 0.000 2.403 88 C HA -0.195 4.260 4.460 -0.009 0.000 0.277 88 C C 2.545 177.587 174.990 0.086 0.000 1.248 88 C CA 0.782 59.822 59.018 0.037 0.000 1.762 88 C CB -1.107 26.623 27.740 -0.017 0.000 2.014 88 C HN 0.500 nan 8.230 nan 0.000 0.486 89 M N 1.888 121.516 119.600 0.047 0.000 2.618 89 M HA 0.022 4.497 4.480 -0.009 0.000 0.240 89 M C 2.104 178.408 176.300 0.008 0.000 1.123 89 M CA 0.726 56.049 55.300 0.038 0.000 1.060 89 M CB -1.417 31.197 32.600 0.024 0.000 1.535 89 M HN 0.620 nan 8.290 nan 0.000 0.507 90 S N -1.603 114.094 115.700 -0.004 0.000 2.481 90 S HA -0.058 4.407 4.470 -0.009 0.000 0.231 90 S C 1.767 176.335 174.600 -0.053 0.000 0.996 90 S CA 0.579 58.764 58.200 -0.025 0.000 0.942 90 S CB -0.315 62.870 63.200 -0.025 0.000 0.768 90 S HN 0.537 nan 8.310 nan 0.000 0.520 91 C N -0.230 119.021 119.300 -0.081 0.000 2.683 91 C HA 0.421 4.876 4.460 -0.009 0.000 0.491 91 C C 0.906 175.745 174.990 -0.252 0.000 1.342 91 C CA -0.548 58.358 59.018 -0.187 0.000 2.476 91 C CB -0.631 26.939 27.740 -0.283 0.000 3.150 91 C HN 0.563 nan 8.230 nan 0.000 0.551 92 H N 0.992 120.033 119.070 -0.049 0.000 2.547 92 H HA 0.458 5.008 4.556 -0.010 0.000 0.362 92 H C -0.586 174.710 175.328 -0.053 0.000 1.181 92 H CA 0.561 56.573 56.048 -0.060 0.000 1.376 92 H CB 0.600 30.310 29.762 -0.087 0.000 1.488 92 H HN 0.271 nan 8.280 nan 0.000 0.583 93 L N 3.640 124.911 121.223 0.080 0.000 2.298 93 L HA 0.197 4.531 4.340 -0.009 0.000 0.284 93 L C -1.586 175.294 176.870 0.017 0.000 1.013 93 L CA -1.894 52.964 54.840 0.030 0.000 0.824 93 L CB 2.017 44.085 42.059 0.016 0.000 1.221 93 L HN 0.347 nan 8.230 nan 0.000 0.418 94 P HA -0.218 nan 4.420 nan 0.000 0.216 94 P C 1.282 178.580 177.300 -0.003 0.000 1.150 94 P CA 1.046 64.137 63.100 -0.014 0.000 0.843 94 P CB 0.345 32.039 31.700 -0.010 0.000 0.787 95 E N -0.479 119.727 120.200 0.010 0.000 2.110 95 E HA -0.239 4.105 4.350 -0.009 0.000 0.193 95 E C 1.792 178.413 176.600 0.035 0.000 0.988 95 E CA 0.975 57.389 56.400 0.023 0.000 0.804 95 E CB -0.162 29.552 29.700 0.023 0.000 0.745 95 E HN 0.162 nan 8.360 nan 0.000 0.458 96 Q N 0.318 120.136 119.800 0.030 0.000 2.123 96 Q HA -0.067 4.267 4.340 -0.009 0.000 0.199 96 Q C 2.480 178.508 176.000 0.047 0.000 0.966 96 Q CA 0.721 56.549 55.803 0.041 0.000 0.845 96 Q CB -0.225 28.536 28.738 0.039 0.000 0.907 96 Q HN 0.418 nan 8.270 nan 0.000 0.439 97 L N 0.826 122.048 121.223 -0.001 0.000 2.079 97 L HA -0.235 4.100 4.340 -0.009 0.000 0.210 97 L C 2.434 179.413 176.870 0.180 0.000 1.081 97 L CA 1.090 55.903 54.840 -0.045 0.000 0.752 97 L CB -0.562 41.310 42.059 -0.312 0.000 0.896 97 L HN 0.201 nan 8.230 nan 0.000 0.433 98 Q N 0.631 120.496 119.800 0.108 0.000 2.096 98 Q HA -0.199 4.136 4.340 -0.009 0.000 0.204 98 Q C 2.163 178.265 176.000 0.171 0.000 0.982 98 Q CA 1.561 57.431 55.803 0.112 0.000 0.850 98 Q CB -0.225 28.553 28.738 0.067 0.000 0.901 98 Q HN 0.546 nan 8.270 nan 0.000 0.422 99 K N 0.067 120.554 120.400 0.144 0.000 2.217 99 K HA 0.023 4.338 4.320 -0.009 0.000 0.202 99 K C 2.020 178.723 176.600 0.172 0.000 1.051 99 K CA 0.921 57.292 56.287 0.140 0.000 0.952 99 K CB -0.029 32.529 32.500 0.098 0.000 0.736 99 K HN 0.111 nan 8.250 nan 0.000 0.453 100 A N 0.872 123.817 122.820 0.208 0.000 1.897 100 A HA -0.019 4.296 4.320 -0.009 0.000 0.215 100 A C 0.457 178.272 177.584 0.384 0.000 1.181 100 A CA 0.828 53.015 52.037 0.250 0.000 0.620 100 A CB 0.064 19.211 19.000 0.244 0.000 0.821 100 A HN 0.299 nan 8.150 nan 0.000 0.443 101 F N -2.711 117.360 119.950 0.202 0.000 3.102 101 F HA 0.368 4.913 4.527 0.029 0.000 0.359 101 F C -0.244 175.617 175.800 0.102 0.000 1.243 101 F CA -1.911 56.155 58.000 0.110 0.000 1.215 101 F CB -0.068 38.905 39.000 -0.046 0.000 1.549 101 F HN 0.265 nan 8.300 nan 0.000 0.657 102 W N 7.575 128.693 121.300 -0.305 0.000 2.304 102 W HA -0.096 4.556 4.660 -0.013 0.000 0.315 102 W C -1.112 175.207 176.519 -0.334 0.000 1.233 102 W CA 2.566 59.757 57.345 -0.256 0.000 1.261 102 W CB -1.224 28.111 29.460 -0.208 0.000 1.150 102 W HN 0.403 nan 8.180 nan 0.000 0.494 103 P HA -0.203 nan 4.420 nan 0.000 0.224 103 P C 0.602 177.637 177.300 -0.442 0.000 1.142 103 P CA 2.038 64.721 63.100 -0.696 0.000 0.778 103 P CB -0.320 31.132 31.700 -0.413 0.000 0.764 104 H N -0.838 118.057 119.070 -0.291 0.000 2.289 104 H HA -0.219 4.320 4.556 -0.029 0.000 0.294 104 H C 1.980 177.195 175.328 -0.189 0.000 1.095 104 H CA 1.860 57.851 56.048 -0.096 0.000 1.256 104 H CB -0.543 29.203 29.762 -0.025 0.000 1.359 104 H HN 0.165 nan 8.280 nan 0.000 0.487 105 D N 0.199 120.451 120.400 -0.247 0.000 2.104 105 D HA -0.160 4.475 4.640 -0.009 0.000 0.194 105 D C 2.214 178.369 176.300 -0.241 0.000 0.994 105 D CA 1.834 55.696 54.000 -0.230 0.000 0.830 105 D CB -0.138 40.493 40.800 -0.281 0.000 0.959 105 D HN 0.281 nan 8.370 nan 0.000 0.452 106 V N -1.978 117.678 119.914 -0.431 0.000 2.720 106 V HA -0.135 3.980 4.120 -0.009 0.000 0.256 106 V C 1.525 177.396 176.094 -0.372 0.000 1.082 106 V CA 1.877 63.936 62.300 -0.402 0.000 1.101 106 V CB -1.145 30.376 31.823 -0.503 0.000 0.693 106 V HN 0.282 nan 8.190 nan 0.000 0.479 107 H N -0.878 118.151 119.070 -0.068 0.000 2.592 107 H HA 0.304 4.855 4.556 -0.008 0.000 0.265 107 H C 2.100 177.448 175.328 0.033 0.000 0.955 107 H CA 0.683 56.738 56.048 0.012 0.000 1.175 107 H CB 0.531 30.317 29.762 0.040 0.000 1.433 107 H HN 0.270 nan 8.280 nan 0.000 0.537 108 V N 0.721 120.692 119.914 0.095 0.000 2.324 108 V HA -0.266 3.849 4.120 -0.009 0.000 0.250 108 V C 2.321 178.455 176.094 0.067 0.000 1.060 108 V CA 2.434 64.779 62.300 0.075 0.000 1.042 108 V CB -0.570 31.270 31.823 0.028 0.000 0.650 108 V HN 0.672 nan 8.190 nan 0.000 0.450 109 T N -4.218 110.365 114.554 0.048 0.000 3.069 109 T HA 0.129 4.474 4.350 -0.009 0.000 0.252 109 T C 1.396 176.135 174.700 0.066 0.000 1.053 109 T CA -0.050 62.079 62.100 0.049 0.000 0.964 109 T CB 0.228 69.113 68.868 0.028 0.000 1.005 109 T HN 0.297 nan 8.240 nan 0.000 0.532 110 K N 0.211 120.667 120.400 0.093 0.000 2.387 110 K HA 0.441 4.755 4.320 -0.009 0.000 0.197 110 K C 0.112 176.809 176.600 0.161 0.000 1.127 110 K CA 0.162 56.519 56.287 0.117 0.000 0.950 110 K CB 1.061 33.623 32.500 0.103 0.000 1.017 110 K HN 0.327 nan 8.250 nan 0.000 0.519 111 V N 0.718 120.742 119.914 0.183 0.000 2.971 111 V HA 0.590 4.705 4.120 -0.009 0.000 0.309 111 V C -1.397 174.770 176.094 0.122 0.000 1.130 111 V CA -1.186 61.209 62.300 0.157 0.000 0.964 111 V CB 1.909 33.839 31.823 0.179 0.000 1.029 111 V HN 0.260 nan 8.190 nan 0.000 0.427 112 A N 4.095 126.972 122.820 0.094 0.000 2.546 112 A HA 0.130 4.445 4.320 -0.009 0.000 0.243 112 A C 1.469 179.118 177.584 0.108 0.000 1.063 112 A CA 0.694 52.796 52.037 0.108 0.000 0.757 112 A CB -0.295 18.767 19.000 0.103 0.000 0.991 112 A HN 1.256 nan 8.150 nan 0.000 0.503 113 C N 2.305 121.678 119.300 0.122 0.000 2.401 113 C HA -0.127 4.328 4.460 -0.009 0.000 0.276 113 C C 2.826 177.894 174.990 0.131 0.000 1.233 113 C CA 1.363 60.462 59.018 0.134 0.000 1.753 113 C CB -1.546 26.243 27.740 0.082 0.000 2.029 113 C HN 0.947 nan 8.230 nan 0.000 0.478 114 A N 1.012 123.893 122.820 0.101 0.000 2.235 114 A HA 0.036 4.351 4.320 -0.009 0.000 0.208 114 A C 2.139 179.767 177.584 0.073 0.000 1.172 114 A CA 1.283 53.375 52.037 0.092 0.000 0.786 114 A CB -0.496 18.562 19.000 0.098 0.000 0.804 114 A HN 0.732 nan 8.150 nan 0.000 0.479 115 S N -1.223 114.510 115.700 0.054 0.000 2.383 115 S HA -0.177 4.288 4.470 -0.009 0.000 0.227 115 S C 1.775 176.368 174.600 -0.011 0.000 1.026 115 S CA 1.522 59.735 58.200 0.022 0.000 0.981 115 S CB -0.871 62.340 63.200 0.018 0.000 0.818 115 S HN 0.568 nan 8.310 nan 0.000 0.472 116 C N 0.688 119.959 119.300 -0.049 0.000 2.543 116 C HA 0.341 4.796 4.460 -0.009 0.000 0.289 116 C C 1.266 176.145 174.990 -0.186 0.000 1.368 116 C CA -0.399 58.524 59.018 -0.159 0.000 1.778 116 C CB -0.973 26.595 27.740 -0.287 0.000 2.155 116 C HN 0.585 nan 8.230 nan 0.000 0.529 117 H N 1.728 120.796 119.070 -0.003 0.000 2.562 117 H HA 0.303 4.836 4.556 -0.039 0.000 0.352 117 H C -0.113 175.215 175.328 -0.001 0.000 1.125 117 H CA 0.730 56.772 56.048 -0.010 0.000 1.379 117 H CB 0.819 30.566 29.762 -0.025 0.000 1.464 117 H HN 0.371 nan 8.280 nan 0.000 0.563 118 S N 3.351 119.136 115.700 0.142 0.000 2.659 118 S HA 0.316 4.780 4.470 -0.009 0.000 0.312 118 S C 1.000 175.666 174.600 0.110 0.000 1.114 118 S CA -0.860 57.406 58.200 0.109 0.000 1.063 118 S CB 0.991 64.243 63.200 0.087 0.000 0.996 118 S HN 0.493 nan 8.310 nan 0.000 0.478 119 L N 1.259 122.537 121.223 0.092 0.000 2.408 119 L HA 0.156 4.491 4.340 -0.009 0.000 0.215 119 L C 2.216 179.101 176.870 0.024 0.000 1.081 119 L CA 0.385 55.252 54.840 0.045 0.000 0.840 119 L CB -0.380 41.624 42.059 -0.091 0.000 1.002 119 L HN 0.773 nan 8.230 nan 0.000 0.468 120 H N 0.160 119.255 119.070 0.043 0.000 2.395 120 H HA 0.052 4.604 4.556 -0.006 0.000 0.299 120 H C -1.353 174.031 175.328 0.094 0.000 1.070 120 H CA 0.365 56.445 56.048 0.053 0.000 1.356 120 H CB -0.886 28.910 29.762 0.056 0.000 1.401 120 H HN 0.232 nan 8.280 nan 0.000 0.524 121 P HA 0.015 nan 4.420 nan 0.000 0.273 121 P C 0.637 178.015 177.300 0.131 0.000 1.250 121 P CA 0.254 63.448 63.100 0.156 0.000 0.793 121 P CB 0.638 32.405 31.700 0.111 0.000 1.011 122 Q N -0.842 119.022 119.800 0.107 0.000 2.226 122 Q HA -0.126 4.209 4.340 -0.009 0.000 0.204 122 Q C 0.373 176.407 176.000 0.057 0.000 0.975 122 Q CA 1.248 57.100 55.803 0.082 0.000 0.866 122 Q CB 0.058 28.823 28.738 0.045 0.000 0.915 122 Q HN 0.477 nan 8.270 nan 0.000 0.440 123 Q N 0.105 119.936 119.800 0.052 0.000 2.389 123 Q HA 0.209 4.544 4.340 -0.009 0.000 0.277 123 Q C -1.566 174.462 176.000 0.048 0.000 1.082 123 Q CA -0.499 55.327 55.803 0.038 0.000 0.810 123 Q CB 2.087 30.840 28.738 0.025 0.000 1.374 123 Q HN -0.042 nan 8.270 nan 0.000 0.422 124 D N 0.340 120.768 120.400 0.047 0.000 2.317 124 D HA 0.183 4.817 4.640 -0.009 0.000 0.234 124 D C 0.515 176.840 176.300 0.041 0.000 1.112 124 D CA -0.137 53.904 54.000 0.067 0.000 0.840 124 D CB 1.316 42.179 40.800 0.104 0.000 1.078 124 D HN 0.391 nan 8.370 nan 0.000 0.486 125 T N 3.806 118.375 114.554 0.024 0.000 2.778 125 T HA -0.165 4.179 4.350 -0.009 0.000 0.269 125 T C 1.901 176.579 174.700 -0.036 0.000 1.050 125 T CA 0.870 62.967 62.100 -0.006 0.000 1.137 125 T CB -0.072 68.790 68.868 -0.010 0.000 0.860 125 T HN 0.467 nan 8.240 nan 0.000 0.468 126 M N 1.136 120.704 119.600 -0.053 0.000 2.202 126 M HA -0.047 4.428 4.480 -0.009 0.000 0.262 126 M C 2.162 178.405 176.300 -0.094 0.000 1.063 126 M CA 1.284 56.507 55.300 -0.128 0.000 1.097 126 M CB -0.935 31.515 32.600 -0.249 0.000 1.382 126 M HN 0.229 nan 8.290 nan 0.000 0.413 127 Q N -1.547 118.238 119.800 -0.026 0.000 2.378 127 Q HA -0.014 4.321 4.340 -0.009 0.000 0.205 127 Q C 1.646 177.623 176.000 -0.038 0.000 0.954 127 Q CA 1.094 56.881 55.803 -0.026 0.000 0.901 127 Q CB -0.442 28.296 28.738 -0.000 0.000 0.981 127 Q HN 0.438 nan 8.270 nan 0.000 0.483 128 T N -0.240 114.292 114.554 -0.037 0.000 3.084 128 T HA 0.291 4.635 4.350 -0.009 0.000 0.270 128 T C 0.407 175.085 174.700 -0.036 0.000 1.008 128 T CA -0.188 61.894 62.100 -0.030 0.000 0.900 128 T CB 0.069 68.928 68.868 -0.015 0.000 1.084 128 T HN 0.013 nan 8.240 nan 0.000 0.538 129 L N 3.276 124.465 121.223 -0.057 0.000 2.485 129 L HA 0.240 4.575 4.340 -0.009 0.000 0.275 129 L C 1.175 178.022 176.870 -0.039 0.000 1.207 129 L CA -0.458 54.350 54.840 -0.054 0.000 0.855 129 L CB 0.518 42.527 42.059 -0.083 0.000 1.114 129 L HN 0.351 nan 8.230 nan 0.000 0.485 130 S N 0.622 116.308 115.700 -0.023 0.000 2.608 130 S HA 0.041 4.506 4.470 -0.009 0.000 0.261 130 S C 0.680 175.275 174.600 -0.007 0.000 1.314 130 S CA -0.768 57.425 58.200 -0.012 0.000 0.992 130 S CB 0.957 64.154 63.200 -0.004 0.000 0.935 130 S HN 0.594 nan 8.310 nan 0.000 0.564 131 D N 1.004 121.407 120.400 0.004 0.000 2.133 131 D HA -0.103 4.532 4.640 -0.009 0.000 0.195 131 D C 1.826 178.140 176.300 0.022 0.000 0.997 131 D CA 1.535 55.546 54.000 0.018 0.000 0.840 131 D CB -0.226 40.587 40.800 0.021 0.000 0.947 131 D HN 0.626 nan 8.370 nan 0.000 0.452 132 K N 0.102 120.511 120.400 0.015 0.000 2.026 132 K HA -0.066 4.249 4.320 -0.009 0.000 0.208 132 K C 2.225 178.835 176.600 0.017 0.000 1.048 132 K CA 1.224 57.521 56.287 0.016 0.000 0.929 132 K CB -0.361 32.145 32.500 0.011 0.000 0.713 132 K HN 0.119 nan 8.250 nan 0.000 0.439 133 G N 1.022 109.826 108.800 0.007 0.000 2.432 133 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.219 133 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.219 133 G C 1.473 176.376 174.900 0.005 0.000 1.135 133 G CA 0.341 45.442 45.100 0.002 0.000 0.767 133 G HN 0.212 nan 8.290 nan 0.000 0.550 134 R N -0.370 120.135 120.500 0.009 0.000 2.280 134 R HA 0.220 4.555 4.340 -0.009 0.000 0.207 134 R C 1.976 178.337 176.300 0.102 0.000 1.043 134 R CA 0.314 56.431 56.100 0.028 0.000 1.006 134 R CB -0.092 30.215 30.300 0.012 0.000 0.885 134 R HN 0.438 nan 8.270 nan 0.000 0.467 135 I N -0.832 119.783 120.570 0.074 0.000 3.339 135 I HA -0.082 4.083 4.170 -0.009 0.000 0.285 135 I C 2.129 178.281 176.117 0.058 0.000 1.201 135 I CA 0.256 61.601 61.300 0.074 0.000 1.434 135 I CB -0.036 37.996 38.000 0.053 0.000 1.152 135 I HN 0.013 nan 8.210 nan 0.000 0.443 136 K N 2.276 122.702 120.400 0.043 0.000 2.147 136 K HA -0.159 4.155 4.320 -0.009 0.000 0.205 136 K C 2.206 178.832 176.600 0.044 0.000 1.049 136 K CA 1.514 57.823 56.287 0.036 0.000 0.936 136 K CB -0.151 32.364 32.500 0.024 0.000 0.722 136 K HN 0.435 nan 8.250 nan 0.000 0.446 137 I N -0.966 119.630 120.570 0.044 0.000 2.264 137 I HA -0.306 3.859 4.170 -0.009 0.000 0.248 137 I C 2.086 178.252 176.117 0.082 0.000 1.111 137 I CA 1.168 62.495 61.300 0.045 0.000 1.382 137 I CB -0.968 37.043 38.000 0.018 0.000 1.060 137 I HN 0.109 nan 8.210 nan 0.000 0.418 138 C N 1.108 120.472 119.300 0.107 0.000 2.436 138 C HA -0.077 4.378 4.460 -0.009 0.000 0.277 138 C C 2.989 178.077 174.990 0.162 0.000 1.241 138 C CA 0.669 59.783 59.018 0.159 0.000 1.721 138 C CB -1.120 26.679 27.740 0.099 0.000 2.043 138 C HN 0.488 nan 8.230 nan 0.000 0.472 139 V N 1.719 121.689 119.914 0.092 0.000 2.295 139 V HA -0.226 3.888 4.120 -0.009 0.000 0.246 139 V C 2.208 178.349 176.094 0.078 0.000 1.049 139 V CA 2.383 64.728 62.300 0.074 0.000 1.024 139 V CB -0.817 31.032 31.823 0.044 0.000 0.648 139 V HN 0.454 nan 8.190 nan 0.000 0.447 140 D N -0.712 119.727 120.400 0.066 0.000 2.104 140 D HA -0.190 4.445 4.640 -0.009 0.000 0.194 140 D C 2.157 178.489 176.300 0.053 0.000 0.994 140 D CA 1.861 55.892 54.000 0.053 0.000 0.830 140 D CB -0.583 40.245 40.800 0.045 0.000 0.959 140 D HN 0.524 nan 8.370 nan 0.000 0.452 141 C N 0.415 119.753 119.300 0.064 0.000 2.486 141 C HA -0.048 4.407 4.460 -0.009 0.000 0.279 141 C C 2.572 177.485 174.990 -0.129 0.000 1.302 141 C CA 0.377 59.406 59.018 0.018 0.000 1.720 141 C CB -1.100 26.663 27.740 0.038 0.000 2.030 141 C HN 0.374 nan 8.230 nan 0.000 0.490 142 H N -0.383 118.656 119.070 -0.053 0.000 2.387 142 H HA -0.105 4.444 4.556 -0.011 0.000 0.299 142 H C 2.650 177.913 175.328 -0.109 0.000 1.090 142 H CA 1.810 57.802 56.048 -0.094 0.000 1.332 142 H CB -0.358 29.384 29.762 -0.032 0.000 1.386 142 H HN 0.525 nan 8.280 nan 0.000 0.516 143 S N 0.389 116.108 115.700 0.033 0.000 2.368 143 S HA -0.168 4.296 4.470 -0.009 0.000 0.225 143 S C 1.912 176.486 174.600 -0.044 0.000 1.030 143 S CA 1.682 59.883 58.200 0.000 0.000 0.999 143 S CB -0.204 63.008 63.200 0.019 0.000 0.844 143 S HN 0.382 nan 8.310 nan 0.000 0.459 144 D N 0.513 120.881 120.400 -0.053 0.000 2.149 144 D HA -0.119 4.515 4.640 -0.009 0.000 0.198 144 D C 2.237 178.441 176.300 -0.161 0.000 0.990 144 D CA 1.290 55.268 54.000 -0.037 0.000 0.839 144 D CB -0.180 40.660 40.800 0.066 0.000 0.948 144 D HN 0.534 nan 8.370 nan 0.000 0.460 145 Q N -0.559 118.969 119.800 -0.454 0.000 2.234 145 Q HA -0.106 4.229 4.340 -0.009 0.000 0.206 145 Q C 2.125 177.970 176.000 -0.259 0.000 0.980 145 Q CA 0.938 56.342 55.803 -0.665 0.000 0.869 145 Q CB 0.045 28.290 28.738 -0.823 0.000 0.912 145 Q HN 0.310 nan 8.270 nan 0.000 0.436 146 R N -0.446 119.964 120.500 -0.149 0.000 2.200 146 R HA -0.021 4.313 4.340 -0.009 0.000 0.208 146 R C 1.899 178.179 176.300 -0.033 0.000 1.033 146 R CA 1.580 57.641 56.100 -0.066 0.000 1.000 146 R CB 0.224 30.503 30.300 -0.036 0.000 0.906 146 R HN 0.290 nan 8.270 nan 0.000 0.462 147 T N -3.309 111.230 114.554 -0.025 0.000 3.003 147 T HA 0.090 4.435 4.350 -0.009 0.000 0.261 147 T C 0.286 175.000 174.700 0.023 0.000 1.003 147 T CA -0.410 61.692 62.100 0.003 0.000 0.917 147 T CB 0.167 69.040 68.868 0.007 0.000 1.084 147 T HN -0.111 nan 8.240 nan 0.000 0.522 148 N N 2.361 121.084 118.700 0.038 0.000 2.558 148 N HA 0.416 5.150 4.740 -0.009 0.000 0.242 148 N C -2.321 173.248 175.510 0.100 0.000 0.979 148 N CA -2.465 50.634 53.050 0.082 0.000 0.931 148 N CB 1.959 40.529 38.487 0.139 0.000 1.122 148 N HN -0.072 nan 8.380 nan 0.000 0.508 149 P HA 0.018 nan 4.420 nan 0.000 0.222 149 P C -0.117 177.230 177.300 0.079 0.000 1.147 149 P CA 1.141 64.280 63.100 0.065 0.000 0.790 149 P CB 0.258 31.982 31.700 0.041 0.000 0.780 150 N N -1.843 116.907 118.700 0.083 0.000 2.270 150 N HA 0.076 4.810 4.740 -0.009 0.000 0.198 150 N C -0.037 175.514 175.510 0.069 0.000 1.117 150 N CA -0.447 52.638 53.050 0.058 0.000 0.845 150 N CB -0.294 38.211 38.487 0.029 0.000 0.980 150 N HN 0.056 nan 8.380 nan 0.000 0.486 151 F N 2.177 122.125 119.950 -0.003 0.000 2.623 151 F HA 0.022 4.542 4.527 -0.011 0.000 0.383 151 F C 0.244 176.041 175.800 -0.004 0.000 1.077 151 F CA 0.083 58.079 58.000 -0.007 0.000 1.268 151 F CB 0.296 39.288 39.000 -0.013 0.000 1.053 151 F HN -0.004 nan 8.300 nan 0.000 0.571 152 N N 7.957 126.189 118.700 -0.780 0.000 2.519 152 N HA 0.334 5.069 4.740 -0.009 0.000 0.286 152 N C -2.250 172.845 175.510 -0.691 0.000 1.079 152 N CA -2.292 50.468 53.050 -0.484 0.000 0.878 152 N CB 2.027 40.360 38.487 -0.256 0.000 1.375 152 N HN 0.228 nan 8.380 nan 0.000 0.514 153 P HA -0.022 nan 4.420 nan 0.000 0.226 153 P C 0.720 177.964 177.300 -0.094 0.000 1.153 153 P CA 0.568 63.572 63.100 -0.159 0.000 0.777 153 P CB 0.345 32.122 31.700 0.130 0.000 0.794 154 A N -0.733 122.032 122.820 -0.092 0.000 2.119 154 A HA 0.080 4.395 4.320 -0.009 0.000 0.216 154 A C 1.329 178.886 177.584 -0.045 0.000 1.152 154 A CA 0.819 52.838 52.037 -0.031 0.000 0.708 154 A CB -0.402 18.592 19.000 -0.011 0.000 0.805 154 A HN 0.262 nan 8.150 nan 0.000 0.460 155 S N -0.320 115.304 115.700 -0.127 0.000 2.511 155 S HA 0.469 4.934 4.470 -0.009 0.000 0.233 155 S C -1.475 173.016 174.600 -0.181 0.000 1.104 155 S CA -0.400 57.736 58.200 -0.105 0.000 1.129 155 S CB 0.711 63.861 63.200 -0.083 0.000 1.159 155 S HN 0.211 nan 8.310 nan 0.000 0.451 156 V N 7.893 127.728 119.914 -0.133 0.000 2.349 156 V HA 0.474 4.589 4.120 -0.009 0.000 0.284 156 V C -1.563 174.507 176.094 -0.040 0.000 1.014 156 V CA -1.425 60.795 62.300 -0.132 0.000 0.826 156 V CB 1.649 33.414 31.823 -0.096 0.000 1.009 156 V HN 0.686 nan 8.190 nan 0.000 0.431 157 P HA 0.076 nan 4.420 nan 0.000 0.245 157 P C 1.526 178.835 177.300 0.015 0.000 1.206 157 P CA 0.259 63.358 63.100 -0.002 0.000 0.781 157 P CB 0.683 32.380 31.700 -0.005 0.000 0.994 158 L N -0.365 120.876 121.223 0.030 0.000 2.013 158 L HA -0.159 4.176 4.340 -0.009 0.000 0.212 158 L C 2.372 179.260 176.870 0.031 0.000 1.073 158 L CA 1.549 56.415 54.840 0.043 0.000 0.753 158 L CB -0.748 41.355 42.059 0.074 0.000 0.890 158 L HN -0.044 nan 8.230 nan 0.000 0.432 159 L N -1.228 120.009 121.223 0.024 0.000 2.591 159 L HA 0.022 4.356 4.340 -0.009 0.000 0.228 159 L C 0.979 177.855 176.870 0.010 0.000 1.133 159 L CA 0.031 54.879 54.840 0.013 0.000 0.880 159 L CB -0.367 41.691 42.059 -0.000 0.000 1.033 159 L HN 0.121 nan 8.230 nan 0.000 0.450 160 K N 0.000 120.409 120.400 0.015 0.000 2.780 160 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 160 K CA 0.000 56.297 56.287 0.017 0.000 0.838 160 K CB 0.000 32.512 32.500 0.019 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543