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 3mqh_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMATIHPTAI VDEGARIGAH SRIWHWVHIC GGAEIGEGCS LGQNVFVGNR DATA SEQUENCE VRIGNRVKIQ NNVSVYDNVF LEDDVFCGPS MVFTNVYNPR AAIERKSEYR DATA SEQUENCE DTIVRQGATL GANCTVVCGA TIGRYAFVGA GAVVNKDVPD FALVVGVPAR DATA SEQUENCE QIGWMSRHGE QLDLPLRGNA EATCPHTGER YILTDGVCRL A 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.173 175.328 -0.258 0.000 0.993 0 H CA 0.000 55.952 56.048 -0.159 0.000 1.023 0 H CB 0.000 29.632 29.762 -0.217 0.000 1.292 1 M N 1.669 121.176 119.600 -0.155 0.000 2.246 1 M HA 0.475 4.965 4.480 0.017 0.000 0.327 1 M C 1.329 177.548 176.300 -0.135 0.000 1.090 1 M CA 0.674 55.890 55.300 -0.141 0.000 1.087 1 M CB 0.749 33.290 32.600 -0.100 0.000 1.587 1 M HN 0.719 nan 8.290 nan 0.000 0.444 2 A N 1.916 124.660 122.820 -0.127 0.000 2.587 2 A HA 0.240 4.570 4.320 0.017 0.000 0.235 2 A C 0.367 177.878 177.584 -0.122 0.000 1.044 2 A CA 0.075 52.046 52.037 -0.111 0.000 0.754 2 A CB -0.583 18.357 19.000 -0.101 0.000 0.968 2 A HN 0.816 nan 8.150 nan 0.000 0.509 3 T N 0.546 115.014 114.554 -0.144 0.000 2.837 3 T HA 0.668 5.028 4.350 0.017 0.000 0.285 3 T C -0.264 174.280 174.700 -0.260 0.000 0.984 3 T CA -0.403 61.581 62.100 -0.194 0.000 1.049 3 T CB 0.608 69.348 68.868 -0.213 0.000 0.947 3 T HN 0.409 nan 8.240 nan 0.000 0.472 4 I N 2.795 123.217 120.570 -0.247 0.000 2.447 4 I HA 0.244 4.425 4.170 0.017 0.000 0.287 4 I C 0.451 176.409 176.117 -0.266 0.000 1.023 4 I CA -1.055 60.106 61.300 -0.232 0.000 1.083 4 I CB 1.602 39.510 38.000 -0.153 0.000 1.245 4 I HN 0.726 nan 8.210 nan 0.000 0.434 5 H N 8.215 127.055 119.070 -0.382 0.000 2.897 5 H HA 0.071 4.636 4.556 0.014 0.000 0.347 5 H C -1.604 173.554 175.328 -0.283 0.000 1.068 5 H CA -0.663 55.142 56.048 -0.404 0.000 1.426 5 H CB 1.655 31.092 29.762 -0.541 0.000 1.410 5 H HN 0.361 nan 8.280 nan 0.000 0.597 6 P HA -0.125 nan 4.420 nan 0.000 0.221 6 P C 1.221 178.448 177.300 -0.123 0.000 1.145 6 P CA 1.480 64.386 63.100 -0.322 0.000 0.795 6 P CB -0.041 31.451 31.700 -0.346 0.000 0.775 7 T N -3.786 110.767 114.554 -0.001 0.000 3.088 7 T HA 0.331 4.691 4.350 0.017 0.000 0.259 7 T C 1.027 175.748 174.700 0.034 0.000 1.122 7 T CA 0.030 62.132 62.100 0.004 0.000 1.095 7 T CB -0.554 68.103 68.868 -0.352 0.000 0.930 7 T HN 0.065 nan 8.240 nan 0.000 0.508 8 A N 1.322 124.153 122.820 0.019 0.000 2.386 8 A HA 0.626 4.956 4.320 0.017 0.000 0.248 8 A C 0.027 177.654 177.584 0.073 0.000 1.082 8 A CA -0.511 51.562 52.037 0.060 0.000 0.789 8 A CB -0.085 18.927 19.000 0.020 0.000 1.025 8 A HN 0.592 nan 8.150 nan 0.000 0.490 9 I N 1.962 122.607 120.570 0.125 0.000 2.420 9 I HA 0.265 4.445 4.170 0.017 0.000 0.282 9 I C -0.925 175.301 176.117 0.183 0.000 1.019 9 I CA -0.464 60.914 61.300 0.131 0.000 1.130 9 I CB 1.725 39.782 38.000 0.096 0.000 1.262 9 I HN 0.230 nan 8.210 nan 0.000 0.454 10 V N 5.264 125.232 119.914 0.091 0.000 2.311 10 V HA 0.243 4.373 4.120 0.017 0.000 0.275 10 V C -0.165 175.962 176.094 0.054 0.000 1.022 10 V CA -0.692 61.639 62.300 0.051 0.000 0.830 10 V CB 1.208 33.026 31.823 -0.008 0.000 1.012 10 V HN 0.561 nan 8.190 nan 0.000 0.452 11 D N 3.146 123.593 120.400 0.078 0.000 2.372 11 D HA 0.106 4.756 4.640 0.017 0.000 0.243 11 D C 0.456 176.773 176.300 0.028 0.000 1.121 11 D CA -0.025 54.022 54.000 0.078 0.000 0.898 11 D CB 0.896 41.767 40.800 0.120 0.000 1.202 11 D HN 0.616 nan 8.370 nan 0.000 0.428 12 E N -0.068 120.147 120.200 0.026 0.000 2.608 12 E HA 0.101 4.462 4.350 0.017 0.000 0.259 12 E C 1.041 177.643 176.600 0.003 0.000 0.951 12 E CA 0.935 57.341 56.400 0.010 0.000 0.945 12 E CB 0.094 29.801 29.700 0.012 0.000 0.916 12 E HN 0.664 nan 8.360 nan 0.000 0.477 13 G N 2.411 111.207 108.800 -0.007 0.000 2.259 13 G HA2 -0.271 3.699 3.960 0.017 0.000 0.217 13 G HA3 -0.271 3.699 3.960 0.017 0.000 0.217 13 G C 0.291 175.178 174.900 -0.022 0.000 1.001 13 G CA -0.111 44.982 45.100 -0.011 0.000 0.627 13 G HN 0.896 nan 8.290 nan 0.000 0.501 14 A N 0.593 123.395 122.820 -0.030 0.000 2.445 14 A HA 0.676 5.006 4.320 0.017 0.000 0.242 14 A C 0.611 178.168 177.584 -0.046 0.000 1.075 14 A CA 0.499 52.507 52.037 -0.048 0.000 0.777 14 A CB 0.188 19.148 19.000 -0.066 0.000 1.013 14 A HN 0.541 nan 8.150 nan 0.000 0.493 15 R N 1.144 121.615 120.500 -0.049 0.000 2.343 15 R HA 0.594 4.944 4.340 0.017 0.000 0.320 15 R C -1.262 175.006 176.300 -0.053 0.000 0.956 15 R CA -0.109 55.964 56.100 -0.046 0.000 0.836 15 R CB 1.377 31.656 30.300 -0.036 0.000 1.151 15 R HN 0.674 nan 8.270 nan 0.000 0.450 16 I N 1.819 122.355 120.570 -0.057 0.000 2.447 16 I HA 0.328 4.509 4.170 0.017 0.000 0.287 16 I C 0.702 176.782 176.117 -0.062 0.000 1.023 16 I CA -0.852 60.412 61.300 -0.061 0.000 1.083 16 I CB 2.184 40.142 38.000 -0.070 0.000 1.245 16 I HN 0.659 nan 8.210 nan 0.000 0.434 17 G N 3.779 112.546 108.800 -0.054 0.000 2.606 17 G HA2 0.512 4.482 3.960 0.017 0.000 0.252 17 G HA3 0.512 4.482 3.960 0.017 0.000 0.252 17 G C 0.201 175.047 174.900 -0.090 0.000 1.206 17 G CA -0.380 44.685 45.100 -0.059 0.000 0.861 17 G HN 0.811 nan 8.290 nan 0.000 0.561 18 A N -0.429 122.305 122.820 -0.145 0.000 2.561 18 A HA 0.336 4.666 4.320 0.017 0.000 0.234 18 A C 0.891 178.331 177.584 -0.240 0.000 1.055 18 A CA 1.274 53.120 52.037 -0.318 0.000 0.756 18 A CB -0.542 18.165 19.000 -0.488 0.000 0.986 18 A HN 1.441 nan 8.150 nan 0.000 0.505 19 H N -0.336 118.719 119.070 -0.025 0.000 3.641 19 H HA -0.154 4.412 4.556 0.016 0.000 0.193 19 H C 0.631 175.946 175.328 -0.021 0.000 1.013 19 H CA 0.615 56.652 56.048 -0.019 0.000 1.212 19 H CB -1.798 27.963 29.762 -0.002 0.000 1.089 19 H HN 0.585 nan 8.280 nan 0.000 0.339 20 S N 0.618 116.335 115.700 0.028 0.000 2.603 20 S HA 0.477 4.958 4.470 0.017 0.000 0.268 20 S C 0.642 175.217 174.600 -0.042 0.000 1.317 20 S CA -0.528 57.676 58.200 0.006 0.000 1.012 20 S CB 1.197 64.384 63.200 -0.022 0.000 0.926 20 S HN 0.247 nan 8.310 nan 0.000 0.539 21 R N 1.324 121.795 120.500 -0.048 0.000 2.502 21 R HA 0.469 4.819 4.340 0.017 0.000 0.300 21 R C -1.349 174.817 176.300 -0.224 0.000 0.984 21 R CA -0.551 55.441 56.100 -0.180 0.000 0.882 21 R CB 1.090 31.338 30.300 -0.087 0.000 1.180 21 R HN 0.381 nan 8.270 nan 0.000 0.444 22 I N 2.850 123.201 120.570 -0.365 0.000 2.389 22 I HA 0.313 4.493 4.170 0.017 0.000 0.288 22 I C -0.154 175.763 176.117 -0.335 0.000 0.999 22 I CA -1.023 60.144 61.300 -0.221 0.000 1.129 22 I CB 0.825 38.744 38.000 -0.135 0.000 1.288 22 I HN 0.562 nan 8.210 nan 0.000 0.444 23 W N 3.817 125.101 121.300 -0.026 0.000 2.342 23 W HA 0.318 4.984 4.660 0.010 0.000 0.530 23 W C 0.469 176.898 176.519 -0.150 0.000 1.880 23 W CA -0.185 57.119 57.345 -0.069 0.000 2.052 23 W CB -0.057 29.422 29.460 0.033 0.000 2.206 23 W HN 0.327 nan 8.180 nan 0.000 0.741 24 H N 0.477 119.523 119.070 -0.039 0.000 2.848 24 H HA -0.037 4.526 4.556 0.013 0.000 0.341 24 H C -0.242 175.019 175.328 -0.110 0.000 1.060 24 H CA -0.054 55.678 56.048 -0.526 0.000 1.444 24 H CB -0.188 28.974 29.762 -1.000 0.000 1.446 24 H HN 0.294 nan 8.280 nan 0.000 0.583 25 W N 0.573 121.972 121.300 0.164 0.000 5.538 25 W HA -0.212 4.459 4.660 0.018 0.000 0.377 25 W C -1.057 175.546 176.519 0.141 0.000 1.406 25 W CA 0.132 57.559 57.345 0.138 0.000 0.940 25 W CB -2.347 27.181 29.460 0.114 0.000 2.536 25 W HN 0.234 nan 8.180 nan 0.000 1.504 26 V N 0.608 120.677 119.914 0.258 0.000 2.649 26 V HA 0.219 4.350 4.120 0.017 0.000 0.292 26 V C 0.772 177.014 176.094 0.247 0.000 1.055 26 V CA -0.054 62.374 62.300 0.213 0.000 1.023 26 V CB 1.635 33.533 31.823 0.125 0.000 0.992 26 V HN 0.166 nan 8.190 nan 0.000 0.480 27 H N 5.262 124.411 119.070 0.131 0.000 2.589 27 H HA 0.570 5.136 4.556 0.017 0.000 0.335 27 H C -1.233 174.061 175.328 -0.057 0.000 1.019 27 H CA -0.890 55.223 56.048 0.107 0.000 1.213 27 H CB 1.335 31.243 29.762 0.244 0.000 1.472 27 H HN 0.532 nan 8.280 nan 0.000 0.508 28 I N 5.440 125.843 120.570 -0.279 0.000 2.406 28 I HA 0.153 4.334 4.170 0.017 0.000 0.290 28 I C 0.153 175.989 176.117 -0.469 0.000 0.999 28 I CA -0.592 60.444 61.300 -0.440 0.000 1.124 28 I CB 1.339 39.209 38.000 -0.216 0.000 1.289 28 I HN 0.573 nan 8.210 nan 0.000 0.441 29 C N 3.820 122.788 119.300 -0.553 0.000 2.580 29 C HA 0.201 4.672 4.460 0.017 0.000 0.371 29 C C 2.032 176.943 174.990 -0.131 0.000 1.308 29 C CA -0.220 58.636 59.018 -0.271 0.000 2.428 29 C CB 0.745 28.362 27.740 -0.204 0.000 2.529 29 C HN 1.030 nan 8.230 nan 0.000 0.657 30 G N 0.795 109.572 108.800 -0.039 0.000 2.471 30 G HA2 0.019 3.990 3.960 0.017 0.000 0.219 30 G HA3 0.019 3.990 3.960 0.017 0.000 0.219 30 G C 1.499 176.381 174.900 -0.030 0.000 1.125 30 G CA 0.911 45.998 45.100 -0.022 0.000 0.775 30 G HN 0.978 nan 8.290 nan 0.000 0.548 31 G N 0.283 109.063 108.800 -0.033 0.000 2.712 31 G HA2 0.362 4.333 3.960 0.017 0.000 0.212 31 G HA3 0.362 4.333 3.960 0.017 0.000 0.212 31 G C 0.886 175.760 174.900 -0.043 0.000 1.142 31 G CA 0.671 45.756 45.100 -0.024 0.000 0.789 31 G HN 0.659 nan 8.290 nan 0.000 0.535 32 A N 0.165 122.934 122.820 -0.085 0.000 2.445 32 A HA 0.528 4.858 4.320 0.017 0.000 0.242 32 A C 0.022 177.563 177.584 -0.073 0.000 1.075 32 A CA 0.050 52.024 52.037 -0.106 0.000 0.777 32 A CB 0.377 19.274 19.000 -0.172 0.000 1.013 32 A HN 0.286 nan 8.150 nan 0.000 0.493 33 E N 0.943 121.108 120.200 -0.059 0.000 2.218 33 E HA 0.541 4.902 4.350 0.017 0.000 0.263 33 E C -1.446 175.125 176.600 -0.049 0.000 0.879 33 E CA -0.204 56.172 56.400 -0.041 0.000 0.762 33 E CB 1.689 31.382 29.700 -0.012 0.000 1.166 33 E HN 0.594 nan 8.360 nan 0.000 0.415 34 I N 1.888 122.427 120.570 -0.051 0.000 2.498 34 I HA 0.358 4.538 4.170 0.017 0.000 0.290 34 I C 0.761 176.858 176.117 -0.034 0.000 1.032 34 I CA -0.699 60.570 61.300 -0.050 0.000 1.073 34 I CB 2.027 39.987 38.000 -0.067 0.000 1.251 34 I HN 0.528 nan 8.210 nan 0.000 0.426 35 G N 4.280 113.067 108.800 -0.021 0.000 2.504 35 G HA2 0.326 4.297 3.960 0.017 0.000 0.257 35 G HA3 0.326 4.297 3.960 0.017 0.000 0.257 35 G C -0.332 174.566 174.900 -0.004 0.000 1.451 35 G CA -0.415 44.680 45.100 -0.009 0.000 1.059 35 G HN 0.632 nan 8.290 nan 0.000 0.550 36 E N -0.784 119.424 120.200 0.014 0.000 2.313 36 E HA 0.426 4.787 4.350 0.017 0.000 0.272 36 E C 0.731 177.369 176.600 0.064 0.000 1.038 36 E CA 0.180 56.601 56.400 0.035 0.000 0.863 36 E CB 1.204 30.941 29.700 0.061 0.000 1.060 36 E HN 0.883 nan 8.360 nan 0.000 0.402 37 G N 1.583 110.440 108.800 0.095 0.000 2.179 37 G HA2 -0.304 3.667 3.960 0.017 0.000 0.257 37 G HA3 -0.304 3.667 3.960 0.017 0.000 0.257 37 G C 0.204 175.146 174.900 0.071 0.000 1.010 37 G CA 0.023 45.185 45.100 0.103 0.000 0.736 37 G HN 0.521 nan 8.290 nan 0.000 0.513 38 C N -0.311 119.018 119.300 0.048 0.000 2.500 38 C HA 0.814 5.284 4.460 0.017 0.000 0.367 38 C C 1.095 176.117 174.990 0.054 0.000 1.283 38 C CA 0.329 59.369 59.018 0.036 0.000 2.456 38 C CB 1.584 29.328 27.740 0.007 0.000 2.457 38 C HN 0.723 nan 8.230 nan 0.000 0.632 39 S N 0.851 116.587 115.700 0.060 0.000 2.594 39 S HA 0.730 5.210 4.470 0.017 0.000 0.296 39 S C -1.447 173.212 174.600 0.099 0.000 1.124 39 S CA -0.457 57.815 58.200 0.121 0.000 1.011 39 S CB 0.311 63.608 63.200 0.162 0.000 1.016 39 S HN 0.488 nan 8.310 nan 0.000 0.485 40 L N 4.728 126.045 121.223 0.157 0.000 2.316 40 L HA 0.616 4.967 4.340 0.017 0.000 0.280 40 L C 0.988 178.000 176.870 0.236 0.000 1.006 40 L CA -0.007 54.903 54.840 0.118 0.000 0.836 40 L CB 1.283 43.370 42.059 0.046 0.000 1.221 40 L HN 0.808 nan 8.230 nan 0.000 0.418 41 G N 1.513 110.395 108.800 0.137 0.000 2.553 41 G HA2 0.196 4.166 3.960 0.017 0.000 0.278 41 G HA3 0.196 4.166 3.960 0.017 0.000 0.278 41 G C -0.340 174.658 174.900 0.164 0.000 1.349 41 G CA -0.487 44.686 45.100 0.123 0.000 1.037 41 G HN 0.597 nan 8.290 nan 0.000 0.508 42 Q N -0.537 119.344 119.800 0.135 0.000 2.283 42 Q HA -0.056 4.294 4.340 0.017 0.000 0.301 42 Q C 0.861 176.977 176.000 0.193 0.000 1.063 42 Q CA 1.023 56.948 55.803 0.202 0.000 0.952 42 Q CB -0.004 28.823 28.738 0.148 0.000 1.166 42 Q HN 0.735 nan 8.270 nan 0.000 0.381 43 N N 1.459 120.315 118.700 0.260 0.000 2.800 43 N HA -0.192 4.558 4.740 0.017 0.000 0.250 43 N C -1.217 174.393 175.510 0.167 0.000 1.078 43 N CA 0.844 54.026 53.050 0.221 0.000 0.804 43 N CB -1.175 37.409 38.487 0.162 0.000 1.135 43 N HN 0.318 nan 8.380 nan 0.000 0.565 44 V N 0.880 120.881 119.914 0.144 0.000 2.872 44 V HA 0.214 4.345 4.120 0.017 0.000 0.307 44 V C 0.547 176.731 176.094 0.151 0.000 1.072 44 V CA 0.683 63.044 62.300 0.101 0.000 1.148 44 V CB 0.300 32.154 31.823 0.052 0.000 0.954 44 V HN 0.267 nan 8.190 nan 0.000 0.490 45 F N 4.450 124.366 119.950 -0.056 0.000 2.532 45 F HA 0.735 5.272 4.527 0.016 0.000 0.321 45 F C -0.625 175.071 175.800 -0.174 0.000 1.089 45 F CA -0.608 57.337 58.000 -0.091 0.000 0.926 45 F CB 1.796 40.740 39.000 -0.094 0.000 1.168 45 F HN 0.209 nan 8.300 nan 0.000 0.459 46 V N 5.545 124.726 119.914 -1.222 0.000 2.577 46 V HA 0.634 4.765 4.120 0.017 0.000 0.303 46 V C 0.428 175.765 176.094 -1.262 0.000 1.042 46 V CA -0.506 61.212 62.300 -0.969 0.000 0.872 46 V CB 1.123 32.634 31.823 -0.519 0.000 0.998 46 V HN 1.057 nan 8.190 nan 0.000 0.423 47 G N 2.352 110.703 108.800 -0.749 0.000 2.553 47 G HA2 0.175 4.145 3.960 0.017 0.000 0.278 47 G HA3 0.175 4.145 3.960 0.017 0.000 0.278 47 G C 0.633 175.401 174.900 -0.221 0.000 1.349 47 G CA -0.309 44.604 45.100 -0.311 0.000 1.037 47 G HN 0.618 nan 8.290 nan 0.000 0.508 48 N N -0.738 117.923 118.700 -0.065 0.000 2.251 48 N HA -0.041 4.710 4.740 0.017 0.000 0.181 48 N C 1.327 176.819 175.510 -0.029 0.000 1.019 48 N CA 0.338 53.363 53.050 -0.042 0.000 0.862 48 N CB 0.154 38.656 38.487 0.025 0.000 0.992 48 N HN 0.358 nan 8.380 nan 0.000 0.429 49 R N 1.618 122.116 120.500 -0.003 0.000 4.071 49 R HA 0.288 4.639 4.340 0.017 0.000 0.220 49 R C -1.347 174.888 176.300 -0.109 0.000 1.614 49 R CA 0.030 56.144 56.100 0.024 0.000 1.505 49 R CB -0.268 30.093 30.300 0.103 0.000 1.384 49 R HN -0.166 nan 8.270 nan 0.000 0.758 50 V N 2.889 122.732 119.914 -0.119 0.000 2.686 50 V HA 0.457 4.587 4.120 0.017 0.000 0.306 50 V C -0.408 175.638 176.094 -0.079 0.000 1.065 50 V CA -0.880 61.263 62.300 -0.261 0.000 0.894 50 V CB 2.266 33.917 31.823 -0.286 0.000 1.004 50 V HN 0.480 nan 8.190 nan 0.000 0.424 51 R N 4.368 124.875 120.500 0.012 0.000 2.480 51 R HA 0.720 5.070 4.340 0.017 0.000 0.306 51 R C -1.400 174.911 176.300 0.018 0.000 0.958 51 R CA -0.608 55.548 56.100 0.094 0.000 0.861 51 R CB 2.387 32.833 30.300 0.242 0.000 1.171 51 R HN 0.590 nan 8.270 nan 0.000 0.445 52 I N 1.764 122.318 120.570 -0.027 0.000 2.436 52 I HA 0.314 4.495 4.170 0.017 0.000 0.289 52 I C 0.952 177.060 176.117 -0.016 0.000 1.010 52 I CA -0.509 60.766 61.300 -0.042 0.000 1.098 52 I CB 2.118 40.071 38.000 -0.079 0.000 1.266 52 I HN 0.689 nan 8.210 nan 0.000 0.434 53 G N 5.110 113.907 108.800 -0.004 0.000 2.514 53 G HA2 0.170 4.141 3.960 0.017 0.000 0.245 53 G HA3 0.170 4.141 3.960 0.017 0.000 0.245 53 G C -0.088 174.815 174.900 0.005 0.000 1.488 53 G CA -0.474 44.628 45.100 0.003 0.000 1.063 53 G HN 0.572 nan 8.290 nan 0.000 0.557 54 N N 0.102 118.811 118.700 0.015 0.000 2.509 54 N HA 0.315 5.066 4.740 0.017 0.000 0.287 54 N C 0.089 175.619 175.510 0.033 0.000 1.121 54 N CA -0.306 52.760 53.050 0.025 0.000 0.977 54 N CB 1.289 39.796 38.487 0.034 0.000 1.167 54 N HN 0.538 nan 8.380 nan 0.000 0.476 55 R N -1.515 119.011 120.500 0.043 0.000 3.651 55 R HA -0.123 4.227 4.340 0.017 0.000 0.292 55 R C -0.798 175.532 176.300 0.051 0.000 1.161 55 R CA 0.173 56.306 56.100 0.055 0.000 0.787 55 R CB -2.233 28.106 30.300 0.065 0.000 1.249 55 R HN 0.245 nan 8.270 nan 0.000 0.476 56 V N 1.475 121.406 119.914 0.029 0.000 2.461 56 V HA 0.177 4.307 4.120 0.017 0.000 0.275 56 V C 0.747 176.837 176.094 -0.008 0.000 1.047 56 V CA -0.065 62.241 62.300 0.011 0.000 0.955 56 V CB 1.558 33.375 31.823 -0.011 0.000 0.988 56 V HN 0.108 nan 8.190 nan 0.000 0.471 57 K N 6.046 126.421 120.400 -0.042 0.000 2.293 57 K HA 0.612 4.942 4.320 0.017 0.000 0.267 57 K C -1.024 175.382 176.600 -0.322 0.000 1.010 57 K CA -0.306 55.905 56.287 -0.127 0.000 0.875 57 K CB 1.620 34.081 32.500 -0.066 0.000 1.106 57 K HN 0.540 nan 8.250 nan 0.000 0.450 58 I N 3.811 124.254 120.570 -0.213 0.000 2.382 58 I HA 0.131 4.311 4.170 0.017 0.000 0.286 58 I C 0.194 176.198 176.117 -0.188 0.000 1.002 58 I CA -0.941 60.233 61.300 -0.211 0.000 1.135 58 I CB 1.433 39.379 38.000 -0.090 0.000 1.288 58 I HN 0.386 nan 8.210 nan 0.000 0.448 59 Q N 3.800 123.445 119.800 -0.258 0.000 2.308 59 Q HA 0.281 4.631 4.340 0.017 0.000 0.207 59 Q C -0.241 175.707 176.000 -0.085 0.000 1.035 59 Q CA -0.612 55.089 55.803 -0.170 0.000 1.008 59 Q CB 0.356 28.986 28.738 -0.179 0.000 1.168 59 Q HN 0.412 nan 8.270 nan 0.000 0.565 60 N N 2.131 120.796 118.700 -0.058 0.000 2.292 60 N HA -0.089 4.662 4.740 0.017 0.000 0.242 60 N C -0.073 175.429 175.510 -0.014 0.000 1.243 60 N CA 0.418 53.457 53.050 -0.018 0.000 0.851 60 N CB -0.005 38.471 38.487 -0.019 0.000 1.093 60 N HN 0.449 nan 8.380 nan 0.000 0.450 61 N N -1.767 116.942 118.700 0.016 0.000 2.818 61 N HA -0.159 4.592 4.740 0.017 0.000 0.250 61 N C -1.308 174.197 175.510 -0.008 0.000 1.108 61 N CA 0.389 53.446 53.050 0.012 0.000 0.745 61 N CB -1.491 36.995 38.487 -0.001 0.000 1.104 61 N HN 0.220 nan 8.380 nan 0.000 0.557 62 V N 0.717 120.626 119.914 -0.009 0.000 2.394 62 V HA 0.355 4.485 4.120 0.017 0.000 0.282 62 V C 0.529 176.622 176.094 -0.003 0.000 1.031 62 V CA -0.443 61.847 62.300 -0.016 0.000 0.881 62 V CB 1.950 33.762 31.823 -0.018 0.000 0.982 62 V HN 0.173 nan 8.190 nan 0.000 0.451 63 S N 4.101 119.767 115.700 -0.056 0.000 2.423 63 S HA 0.359 4.840 4.470 0.017 0.000 0.317 63 S C -0.128 174.282 174.600 -0.316 0.000 1.065 63 S CA -0.449 57.611 58.200 -0.233 0.000 1.111 63 S CB 1.140 63.998 63.200 -0.570 0.000 0.968 63 S HN 0.470 nan 8.310 nan 0.000 0.474 64 V N 5.642 125.419 119.914 -0.229 0.000 2.322 64 V HA 0.227 4.357 4.120 0.017 0.000 0.258 64 V C -0.482 175.432 176.094 -0.301 0.000 1.074 64 V CA -0.524 61.599 62.300 -0.295 0.000 0.909 64 V CB -1.133 30.502 31.823 -0.314 0.000 1.090 64 V HN 0.676 nan 8.190 nan 0.000 0.486 65 Y N 1.255 121.516 120.300 -0.066 0.000 2.281 65 Y HA 0.266 4.827 4.550 0.018 0.000 0.337 65 Y C 1.099 176.868 175.900 -0.218 0.000 1.304 65 Y CA -1.027 57.045 58.100 -0.046 0.000 1.465 65 Y CB 0.286 38.704 38.460 -0.069 0.000 1.350 65 Y HN 0.533 nan 8.280 nan 0.000 0.575 66 D N 1.135 121.568 120.400 0.055 0.000 2.571 66 D HA -0.054 4.597 4.640 0.017 0.000 0.231 66 D C 0.288 176.471 176.300 -0.195 0.000 1.133 66 D CA 1.106 55.069 54.000 -0.063 0.000 0.862 66 D CB 0.008 40.875 40.800 0.112 0.000 1.179 66 D HN 0.609 nan 8.370 nan 0.000 0.474 67 N N -0.933 117.600 118.700 -0.278 0.000 2.979 67 N HA -0.159 4.591 4.740 0.017 0.000 0.234 67 N C -0.947 174.193 175.510 -0.616 0.000 0.938 67 N CA 0.510 53.382 53.050 -0.296 0.000 0.961 67 N CB -0.872 37.644 38.487 0.048 0.000 1.089 67 N HN 0.166 nan 8.380 nan 0.000 0.576 68 V N 1.006 120.421 119.914 -0.830 0.000 2.439 68 V HA 0.564 4.694 4.120 0.017 0.000 0.282 68 V C -0.160 175.232 176.094 -1.169 0.000 1.039 68 V CA -0.123 61.675 62.300 -0.837 0.000 0.913 68 V CB 0.632 31.949 31.823 -0.844 0.000 0.983 68 V HN 0.094 nan 8.190 nan 0.000 0.460 69 F N 5.026 124.854 119.950 -0.203 0.000 2.507 69 F HA 0.630 5.167 4.527 0.018 0.000 0.328 69 F C -0.242 175.475 175.800 -0.137 0.000 1.136 69 F CA -0.685 57.230 58.000 -0.142 0.000 0.930 69 F CB 1.528 40.479 39.000 -0.082 0.000 1.166 69 F HN 0.158 nan 8.300 nan 0.000 0.436 70 L N 3.620 124.844 121.223 0.002 0.000 2.319 70 L HA 0.464 4.814 4.340 0.017 0.000 0.281 70 L C 0.144 177.020 176.870 0.011 0.000 1.005 70 L CA -0.681 54.148 54.840 -0.019 0.000 0.828 70 L CB 1.590 43.610 42.059 -0.065 0.000 1.227 70 L HN 0.626 nan 8.230 nan 0.000 0.415 71 E N 1.351 121.556 120.200 0.008 0.000 2.421 71 E HA 0.068 4.429 4.350 0.017 0.000 0.253 71 E C -0.736 175.855 176.600 -0.014 0.000 1.277 71 E CA -0.745 55.652 56.400 -0.005 0.000 0.968 71 E CB 0.707 30.395 29.700 -0.021 0.000 1.040 71 E HN 0.433 nan 8.360 nan 0.000 0.512 72 D N 1.471 121.864 120.400 -0.011 0.000 2.449 72 D HA -0.052 4.598 4.640 0.017 0.000 0.236 72 D C -0.083 176.208 176.300 -0.015 0.000 1.149 72 D CA 0.737 54.737 54.000 -0.000 0.000 0.878 72 D CB 0.208 41.017 40.800 0.014 0.000 1.198 72 D HN 0.364 nan 8.370 nan 0.000 0.446 73 D N -0.882 119.526 120.400 0.014 0.000 3.076 73 D HA -0.165 4.485 4.640 0.017 0.000 0.218 73 D C -0.257 176.054 176.300 0.019 0.000 1.156 73 D CA 0.365 54.383 54.000 0.032 0.000 0.921 73 D CB -1.322 39.501 40.800 0.039 0.000 1.113 73 D HN 0.100 nan 8.370 nan 0.000 0.418 74 V N 0.609 120.529 119.914 0.009 0.000 2.715 74 V HA 0.259 4.390 4.120 0.017 0.000 0.299 74 V C 0.377 176.527 176.094 0.094 0.000 1.054 74 V CA -0.082 62.234 62.300 0.027 0.000 1.077 74 V CB 0.980 32.810 31.823 0.012 0.000 0.972 74 V HN 0.130 nan 8.190 nan 0.000 0.484 75 F N 4.437 124.360 119.950 -0.046 0.000 2.449 75 F HA 0.505 5.043 4.527 0.017 0.000 0.342 75 F C -0.063 175.702 175.800 -0.059 0.000 1.127 75 F CA -0.543 57.430 58.000 -0.045 0.000 0.975 75 F CB 0.864 39.825 39.000 -0.064 0.000 1.146 75 F HN 0.425 nan 8.300 nan 0.000 0.444 76 C N 5.655 124.709 119.300 -0.409 0.000 2.251 76 C HA 0.646 5.117 4.460 0.017 0.000 0.323 76 C C 1.020 175.751 174.990 -0.432 0.000 1.241 76 C CA -0.836 58.019 59.018 -0.271 0.000 1.601 76 C CB -0.300 27.364 27.740 -0.127 0.000 2.251 76 C HN 1.044 nan 8.230 nan 0.000 0.488 77 G N 4.260 112.967 108.800 -0.155 0.000 2.651 77 G HA2 0.460 4.431 3.960 0.017 0.000 0.260 77 G HA3 0.460 4.431 3.960 0.017 0.000 0.260 77 G C -2.499 172.351 174.900 -0.084 0.000 1.216 77 G CA -0.635 44.456 45.100 -0.016 0.000 0.913 77 G HN 0.521 nan 8.290 nan 0.000 0.535 78 P HA 0.072 nan 4.420 nan 0.000 0.264 78 P C 0.216 177.485 177.300 -0.052 0.000 1.193 78 P CA 0.438 63.511 63.100 -0.045 0.000 0.763 78 P CB 1.024 32.716 31.700 -0.014 0.000 0.810 79 S N -1.044 114.620 115.700 -0.060 0.000 3.445 79 S HA -0.229 4.251 4.470 0.017 0.000 0.319 79 S C 0.714 175.261 174.600 -0.089 0.000 1.209 79 S CA 1.302 59.467 58.200 -0.058 0.000 0.934 79 S CB -2.094 61.082 63.200 -0.040 0.000 0.999 79 S HN 0.745 nan 8.310 nan 0.000 0.582 80 M N -0.391 119.129 119.600 -0.132 0.000 2.207 80 M HA 0.622 5.113 4.480 0.017 0.000 0.311 80 M C -0.256 175.888 176.300 -0.261 0.000 1.127 80 M CA -0.086 55.090 55.300 -0.207 0.000 1.181 80 M CB 0.333 32.772 32.600 -0.267 0.000 1.409 80 M HN -0.031 nan 8.290 nan 0.000 0.461 81 V N 2.765 122.491 119.914 -0.312 0.000 2.525 81 V HA 0.532 4.662 4.120 0.017 0.000 0.299 81 V C -0.926 175.000 176.094 -0.281 0.000 1.034 81 V CA -0.415 61.763 62.300 -0.203 0.000 0.863 81 V CB 1.050 32.829 31.823 -0.073 0.000 0.999 81 V HN 0.788 nan 8.190 nan 0.000 0.423 82 F N 2.393 122.364 119.950 0.036 0.000 2.408 82 F HA 0.789 5.326 4.527 0.017 0.000 0.325 82 F C 0.900 176.801 175.800 0.169 0.000 1.082 82 F CA -0.333 57.708 58.000 0.068 0.000 1.032 82 F CB 1.997 41.018 39.000 0.035 0.000 1.259 82 F HN 0.576 nan 8.300 nan 0.000 0.503 83 T N -1.975 112.772 114.554 0.322 0.000 2.887 83 T HA 0.450 4.811 4.350 0.017 0.000 0.292 83 T C -0.300 174.424 174.700 0.039 0.000 1.087 83 T CA -0.723 61.460 62.100 0.138 0.000 1.009 83 T CB 1.930 70.838 68.868 0.066 0.000 1.203 83 T HN 0.601 nan 8.240 nan 0.000 0.518 84 N N -1.175 117.444 118.700 -0.136 0.000 2.075 84 N HA 0.187 4.938 4.740 0.017 0.000 0.226 84 N C -0.795 174.659 175.510 -0.094 0.000 1.343 84 N CA -0.188 52.729 53.050 -0.221 0.000 0.881 84 N CB 0.525 38.645 38.487 -0.611 0.000 1.100 84 N HN 0.457 nan 8.380 nan 0.000 0.495 85 V N 2.052 121.949 119.914 -0.028 0.000 2.448 85 V HA 0.268 4.398 4.120 0.017 0.000 0.295 85 V C 0.277 176.448 176.094 0.128 0.000 1.025 85 V CA -0.829 61.538 62.300 0.111 0.000 0.859 85 V CB 1.432 33.325 31.823 0.117 0.000 0.988 85 V HN 0.161 nan 8.190 nan 0.000 0.431 86 Y N 4.624 124.946 120.300 0.037 0.000 2.242 86 Y HA -0.078 4.482 4.550 0.017 0.000 0.291 86 Y C 1.412 177.323 175.900 0.018 0.000 1.137 86 Y CA 1.755 59.871 58.100 0.027 0.000 1.181 86 Y CB 0.551 39.031 38.460 0.035 0.000 0.989 86 Y HN 0.798 nan 8.280 nan 0.000 0.527 87 N N 0.014 118.792 118.700 0.130 0.000 2.703 87 N HA 0.227 4.978 4.740 0.017 0.000 0.283 87 N C -3.355 172.176 175.510 0.036 0.000 1.851 87 N CA -1.686 51.387 53.050 0.039 0.000 0.826 87 N CB 0.071 38.629 38.487 0.118 0.000 1.239 87 N HN 0.064 nan 8.380 nan 0.000 0.495 88 P HA 0.268 nan 4.420 nan 0.000 0.271 88 P C -0.484 176.817 177.300 0.003 0.000 1.216 88 P CA -0.140 62.967 63.100 0.013 0.000 0.776 88 P CB 1.080 32.775 31.700 -0.008 0.000 0.881 89 R N 1.535 122.040 120.500 0.008 0.000 2.538 89 R HA 0.414 4.765 4.340 0.017 0.000 0.292 89 R C 0.910 177.211 176.300 0.001 0.000 1.008 89 R CA -0.728 55.374 56.100 0.002 0.000 0.896 89 R CB 1.839 32.143 30.300 0.007 0.000 1.187 89 R HN 0.511 nan 8.270 nan 0.000 0.440 90 A N 2.261 125.078 122.820 -0.005 0.000 1.978 90 A HA -0.164 4.167 4.320 0.017 0.000 0.220 90 A C 1.747 179.330 177.584 -0.003 0.000 1.170 90 A CA 2.185 54.219 52.037 -0.006 0.000 0.636 90 A CB -0.168 18.826 19.000 -0.010 0.000 0.810 90 A HN 0.731 nan 8.150 nan 0.000 0.448 91 A N -0.996 121.823 122.820 -0.001 0.000 2.119 91 A HA 0.312 4.642 4.320 0.017 0.000 0.216 91 A C 0.844 178.428 177.584 0.001 0.000 1.152 91 A CA 0.517 52.553 52.037 -0.001 0.000 0.708 91 A CB -0.265 18.735 19.000 -0.001 0.000 0.805 91 A HN 0.437 nan 8.150 nan 0.000 0.460 92 I N 0.586 121.158 120.570 0.003 0.000 2.405 92 I HA 0.164 4.344 4.170 0.017 0.000 0.280 92 I C -0.153 175.967 176.117 0.006 0.000 1.027 92 I CA -0.409 60.894 61.300 0.005 0.000 1.161 92 I CB 1.449 39.454 38.000 0.009 0.000 1.300 92 I HN 0.241 nan 8.210 nan 0.000 0.463 93 E N 6.461 126.661 120.200 -0.000 0.000 2.366 93 E HA 0.109 4.470 4.350 0.017 0.000 0.266 93 E C 0.193 176.787 176.600 -0.009 0.000 1.015 93 E CA 0.034 56.432 56.400 -0.003 0.000 0.906 93 E CB 0.639 30.332 29.700 -0.012 0.000 0.979 93 E HN 0.492 nan 8.360 nan 0.000 0.443 94 R N 3.688 124.192 120.500 0.005 0.000 2.613 94 R HA 0.104 4.455 4.340 0.017 0.000 0.361 94 R C 1.046 177.296 176.300 -0.084 0.000 1.072 94 R CA -0.142 55.960 56.100 0.004 0.000 1.089 94 R CB 0.374 30.712 30.300 0.064 0.000 1.343 94 R HN 0.468 nan 8.270 nan 0.000 0.571 95 K N 0.364 120.650 120.400 -0.191 0.000 2.211 95 K HA -0.111 4.220 4.320 0.017 0.000 0.204 95 K C 1.775 177.942 176.600 -0.722 0.000 1.047 95 K CA 1.792 57.721 56.287 -0.596 0.000 0.935 95 K CB 0.073 32.389 32.500 -0.307 0.000 0.728 95 K HN 0.097 nan 8.250 nan 0.000 0.452 96 S N 0.366 115.864 115.700 -0.337 0.000 2.603 96 S HA 0.005 4.486 4.470 0.017 0.000 0.220 96 S C 1.004 175.517 174.600 -0.145 0.000 0.967 96 S CA 0.277 58.342 58.200 -0.224 0.000 0.920 96 S CB 0.082 63.210 63.200 -0.119 0.000 0.773 96 S HN 0.251 nan 8.310 nan 0.000 0.529 97 E N 0.300 120.427 120.200 -0.120 0.000 2.558 97 E HA 0.197 4.557 4.350 0.017 0.000 0.205 97 E C -0.910 175.782 176.600 0.152 0.000 1.006 97 E CA -0.562 55.849 56.400 0.018 0.000 0.961 97 E CB 0.241 29.967 29.700 0.043 0.000 1.044 97 E HN 0.451 nan 8.360 nan 0.000 0.465 98 Y N 1.825 122.142 120.300 0.029 0.000 2.702 98 Y HA 0.030 4.591 4.550 0.018 0.000 0.336 98 Y C 0.940 176.868 175.900 0.048 0.000 1.235 98 Y CA -0.115 58.008 58.100 0.038 0.000 1.492 98 Y CB 0.176 38.657 38.460 0.036 0.000 1.308 98 Y HN -0.107 nan 8.280 nan 0.000 0.589 99 R N 1.942 122.566 120.500 0.205 0.000 2.532 99 R HA 0.295 4.646 4.340 0.017 0.000 0.295 99 R C -0.909 175.470 176.300 0.131 0.000 0.968 99 R CA -1.115 55.066 56.100 0.136 0.000 0.916 99 R CB 1.159 31.517 30.300 0.095 0.000 1.124 99 R HN 0.522 nan 8.270 nan 0.000 0.463 100 D N 1.147 121.636 120.400 0.148 0.000 2.372 100 D HA 0.128 4.779 4.640 0.017 0.000 0.243 100 D C -0.331 176.057 176.300 0.146 0.000 1.121 100 D CA 0.503 54.620 54.000 0.195 0.000 0.898 100 D CB 1.248 42.196 40.800 0.247 0.000 1.202 100 D HN 0.306 nan 8.370 nan 0.000 0.428 101 T N 1.947 116.576 114.554 0.125 0.000 2.815 101 T HA 0.492 4.852 4.350 0.017 0.000 0.289 101 T C 0.194 174.972 174.700 0.130 0.000 1.000 101 T CA -0.487 61.679 62.100 0.110 0.000 0.958 101 T CB 0.461 69.384 68.868 0.093 0.000 0.944 101 T HN 0.141 nan 8.240 nan 0.000 0.442 102 I N 3.293 123.951 120.570 0.147 0.000 2.362 102 I HA 0.463 4.644 4.170 0.017 0.000 0.289 102 I C -0.518 175.658 176.117 0.097 0.000 0.994 102 I CA -1.033 60.355 61.300 0.146 0.000 1.158 102 I CB 1.793 39.862 38.000 0.115 0.000 1.315 102 I HN 0.263 nan 8.210 nan 0.000 0.451 103 V N 6.834 126.795 119.914 0.079 0.000 2.334 103 V HA 0.446 4.577 4.120 0.017 0.000 0.281 103 V C 0.306 176.409 176.094 0.015 0.000 1.016 103 V CA -0.837 61.499 62.300 0.060 0.000 0.832 103 V CB 1.214 33.093 31.823 0.094 0.000 0.999 103 V HN 0.627 nan 8.190 nan 0.000 0.439 104 R N 2.261 122.751 120.500 -0.016 0.000 2.546 104 R HA 0.334 4.684 4.340 0.017 0.000 0.266 104 R C 0.273 176.493 176.300 -0.133 0.000 1.086 104 R CA -0.683 55.384 56.100 -0.055 0.000 1.160 104 R CB 0.654 30.922 30.300 -0.052 0.000 1.138 104 R HN 0.807 nan 8.270 nan 0.000 0.567 105 Q N 0.108 119.811 119.800 -0.160 0.000 2.283 105 Q HA 0.035 4.385 4.340 0.017 0.000 0.301 105 Q C 0.582 176.223 176.000 -0.599 0.000 1.063 105 Q CA 1.473 57.125 55.803 -0.252 0.000 0.952 105 Q CB 0.171 28.812 28.738 -0.162 0.000 1.166 105 Q HN 0.827 nan 8.270 nan 0.000 0.381 106 G N 2.141 110.629 108.800 -0.521 0.000 2.184 106 G HA2 -0.344 3.626 3.960 0.017 0.000 0.264 106 G HA3 -0.344 3.626 3.960 0.017 0.000 0.264 106 G C 0.232 174.900 174.900 -0.387 0.000 0.975 106 G CA 0.141 44.831 45.100 -0.684 0.000 0.642 106 G HN 1.054 nan 8.290 nan 0.000 0.536 107 A N -0.176 122.480 122.820 -0.272 0.000 2.483 107 A HA 0.591 4.922 4.320 0.017 0.000 0.238 107 A C 0.647 178.200 177.584 -0.052 0.000 1.070 107 A CA 1.437 53.405 52.037 -0.115 0.000 0.770 107 A CB 0.375 19.329 19.000 -0.077 0.000 1.008 107 A HN 0.783 nan 8.150 nan 0.000 0.497 108 T N 2.881 117.372 114.554 -0.105 0.000 2.786 108 T HA 0.504 4.865 4.350 0.017 0.000 0.283 108 T C -0.383 174.134 174.700 -0.305 0.000 0.992 108 T CA -0.123 61.845 62.100 -0.220 0.000 0.954 108 T CB 0.385 68.920 68.868 -0.556 0.000 0.934 108 T HN 0.436 nan 8.240 nan 0.000 0.440 109 L N 3.481 124.625 121.223 -0.131 0.000 2.272 109 L HA 0.504 4.854 4.340 0.017 0.000 0.284 109 L C 1.255 178.048 176.870 -0.127 0.000 1.045 109 L CA -0.937 53.815 54.840 -0.148 0.000 0.842 109 L CB 0.666 42.647 42.059 -0.129 0.000 1.224 109 L HN 0.695 nan 8.230 nan 0.000 0.430 110 G N 2.114 110.799 108.800 -0.191 0.000 2.614 110 G HA2 0.361 4.331 3.960 0.017 0.000 0.239 110 G HA3 0.361 4.331 3.960 0.017 0.000 0.239 110 G C 0.425 175.302 174.900 -0.038 0.000 1.240 110 G CA -0.228 44.812 45.100 -0.100 0.000 0.842 110 G HN 0.797 nan 8.290 nan 0.000 0.584 111 A N 0.989 123.818 122.820 0.014 0.000 2.591 111 A HA 0.208 4.538 4.320 0.017 0.000 0.244 111 A C 1.403 178.970 177.584 -0.029 0.000 1.031 111 A CA 0.985 53.023 52.037 0.002 0.000 0.767 111 A CB -0.334 18.681 19.000 0.025 0.000 0.942 111 A HN 1.564 nan 8.150 nan 0.000 0.514 112 N N -0.992 117.677 118.700 -0.052 0.000 2.753 112 N HA -0.200 4.551 4.740 0.017 0.000 0.251 112 N C 0.238 175.708 175.510 -0.068 0.000 1.097 112 N CA 1.221 54.237 53.050 -0.056 0.000 0.786 112 N CB -2.249 36.217 38.487 -0.034 0.000 1.137 112 N HN 1.345 nan 8.380 nan 0.000 0.566 113 C N -1.768 117.478 119.300 -0.090 0.000 2.639 113 C HA 0.774 5.244 4.460 0.017 0.000 0.360 113 C C 0.871 175.782 174.990 -0.133 0.000 1.351 113 C CA -0.346 58.613 59.018 -0.099 0.000 2.408 113 C CB 0.811 28.489 27.740 -0.103 0.000 2.517 113 C HN 0.451 nan 8.230 nan 0.000 0.696 114 T N 1.104 115.591 114.554 -0.111 0.000 2.893 114 T HA 0.582 4.943 4.350 0.017 0.000 0.293 114 T C -0.906 173.740 174.700 -0.089 0.000 1.027 114 T CA -0.365 61.669 62.100 -0.111 0.000 0.988 114 T CB 1.593 70.423 68.868 -0.063 0.000 1.043 114 T HN 0.735 nan 8.240 nan 0.000 0.461 115 V N 3.065 122.932 119.914 -0.079 0.000 2.376 115 V HA 0.339 4.469 4.120 0.017 0.000 0.287 115 V C 0.114 176.247 176.094 0.065 0.000 1.015 115 V CA -0.878 61.425 62.300 0.005 0.000 0.834 115 V CB 1.588 33.437 31.823 0.043 0.000 1.001 115 V HN 0.777 nan 8.190 nan 0.000 0.428 116 V N 4.668 124.621 119.914 0.064 0.000 2.521 116 V HA 0.049 4.180 4.120 0.017 0.000 0.286 116 V C 0.974 177.159 176.094 0.153 0.000 1.034 116 V CA -0.450 61.905 62.300 0.092 0.000 1.045 116 V CB 0.650 32.518 31.823 0.075 0.000 0.974 116 V HN 1.152 nan 8.190 nan 0.000 0.480 117 C N 3.806 123.208 119.300 0.169 0.000 2.665 117 C HA 0.574 5.044 4.460 0.017 0.000 0.416 117 C C 1.635 176.728 174.990 0.172 0.000 1.305 117 C CA 0.178 59.295 59.018 0.164 0.000 1.903 117 C CB -0.677 27.141 27.740 0.130 0.000 2.704 117 C HN 1.664 nan 8.230 nan 0.000 0.629 118 G N 1.395 110.269 108.800 0.123 0.000 2.254 118 G HA2 0.171 4.141 3.960 0.017 0.000 0.225 118 G HA3 0.171 4.141 3.960 0.017 0.000 0.225 118 G C 0.303 175.254 174.900 0.084 0.000 1.003 118 G CA 0.213 45.364 45.100 0.084 0.000 0.622 118 G HN 2.076 nan 8.290 nan 0.000 0.507 119 A N 0.438 123.320 122.820 0.104 0.000 2.371 119 A HA 0.697 5.027 4.320 0.017 0.000 0.257 119 A C 0.468 178.108 177.584 0.092 0.000 1.089 119 A CA 1.148 53.240 52.037 0.092 0.000 0.794 119 A CB 0.501 19.558 19.000 0.095 0.000 1.029 119 A HN 0.735 nan 8.150 nan 0.000 0.488 120 T N 2.425 117.025 114.554 0.077 0.000 2.794 120 T HA 0.524 4.885 4.350 0.017 0.000 0.280 120 T C -0.204 174.536 174.700 0.066 0.000 0.987 120 T CA 0.040 62.183 62.100 0.073 0.000 0.993 120 T CB 0.583 69.487 68.868 0.059 0.000 0.939 120 T HN 0.422 nan 8.240 nan 0.000 0.449 121 I N 2.717 123.326 120.570 0.064 0.000 2.339 121 I HA 0.431 4.611 4.170 0.017 0.000 0.290 121 I C 1.144 177.275 176.117 0.024 0.000 0.994 121 I CA -0.687 60.642 61.300 0.049 0.000 1.191 121 I CB 1.311 39.344 38.000 0.054 0.000 1.343 121 I HN 0.692 nan 8.210 nan 0.000 0.458 122 G N 5.447 114.261 108.800 0.023 0.000 2.616 122 G HA2 0.333 4.304 3.960 0.017 0.000 0.268 122 G HA3 0.333 4.304 3.960 0.017 0.000 0.268 122 G C -0.066 174.783 174.900 -0.084 0.000 1.213 122 G CA -0.704 44.394 45.100 -0.004 0.000 0.926 122 G HN 0.582 nan 8.290 nan 0.000 0.523 123 R N -0.557 119.857 120.500 -0.142 0.000 2.502 123 R HA 0.058 4.409 4.340 0.017 0.000 0.292 123 R C -0.371 175.706 176.300 -0.370 0.000 0.998 123 R CA 0.309 56.248 56.100 -0.269 0.000 1.056 123 R CB -0.147 30.053 30.300 -0.166 0.000 0.939 123 R HN 0.640 nan 8.270 nan 0.000 0.411 124 Y N -1.445 118.723 120.300 -0.220 0.000 4.538 124 Y HA -0.348 4.212 4.550 0.017 0.000 0.225 124 Y C 0.799 176.676 175.900 -0.038 0.000 1.074 124 Y CA 0.495 58.515 58.100 -0.134 0.000 1.942 124 Y CB -2.185 36.197 38.460 -0.129 0.000 1.618 124 Y HN 0.807 nan 8.280 nan 0.000 0.642 125 A N -0.023 122.815 122.820 0.030 0.000 2.429 125 A HA 0.459 4.789 4.320 0.017 0.000 0.242 125 A C -0.389 177.308 177.584 0.188 0.000 1.088 125 A CA 0.494 52.608 52.037 0.129 0.000 0.784 125 A CB 0.255 19.297 19.000 0.069 0.000 1.038 125 A HN 0.496 nan 8.150 nan 0.000 0.501 126 F N 1.005 120.993 119.950 0.063 0.000 2.612 126 F HA 0.472 5.009 4.527 0.017 0.000 0.332 126 F C -0.730 175.081 175.800 0.018 0.000 1.167 126 F CA -0.580 57.446 58.000 0.043 0.000 0.970 126 F CB 1.757 40.786 39.000 0.048 0.000 1.234 126 F HN 0.307 nan 8.300 nan 0.000 0.453 127 V N 6.015 125.875 119.914 -0.090 0.000 2.348 127 V HA 0.437 4.567 4.120 0.017 0.000 0.270 127 V C 0.880 176.981 176.094 0.012 0.000 1.037 127 V CA -0.483 61.811 62.300 -0.010 0.000 0.872 127 V CB 0.781 32.563 31.823 -0.068 0.000 1.002 127 V HN 0.895 nan 8.190 nan 0.000 0.464 128 G N 3.746 112.651 108.800 0.175 0.000 2.614 128 G HA2 0.406 4.377 3.960 0.017 0.000 0.239 128 G HA3 0.406 4.377 3.960 0.017 0.000 0.239 128 G C 0.493 175.440 174.900 0.078 0.000 1.240 128 G CA 0.101 45.322 45.100 0.202 0.000 0.842 128 G HN 1.175 nan 8.290 nan 0.000 0.584 129 A N 0.014 122.887 122.820 0.088 0.000 2.567 129 A HA 0.493 4.823 4.320 0.017 0.000 0.240 129 A C 1.766 179.359 177.584 0.014 0.000 1.053 129 A CA 1.312 53.371 52.037 0.036 0.000 0.755 129 A CB -0.463 18.564 19.000 0.046 0.000 0.978 129 A HN 2.663 nan 8.150 nan 0.000 0.507 130 G N 0.818 109.613 108.800 -0.009 0.000 2.184 130 G HA2 0.104 4.074 3.960 0.017 0.000 0.264 130 G HA3 0.104 4.074 3.960 0.017 0.000 0.264 130 G C 0.672 175.561 174.900 -0.018 0.000 0.975 130 G CA 0.712 45.802 45.100 -0.016 0.000 0.642 130 G HN 2.245 nan 8.290 nan 0.000 0.536 131 A N -0.670 122.141 122.820 -0.015 0.000 2.406 131 A HA 0.639 4.970 4.320 0.017 0.000 0.243 131 A C 0.426 177.994 177.584 -0.027 0.000 1.082 131 A CA 0.578 52.606 52.037 -0.014 0.000 0.786 131 A CB 0.989 19.988 19.000 -0.003 0.000 1.029 131 A HN 1.150 nan 8.150 nan 0.000 0.495 132 V N 2.849 122.751 119.914 -0.021 0.000 2.304 132 V HA 0.236 4.367 4.120 0.017 0.000 0.278 132 V C -0.216 175.871 176.094 -0.011 0.000 1.018 132 V CA -0.452 61.835 62.300 -0.023 0.000 0.814 132 V CB 1.090 32.899 31.823 -0.023 0.000 1.021 132 V HN 0.601 nan 8.190 nan 0.000 0.440 133 V N 5.967 125.877 119.914 -0.007 0.000 2.455 133 V HA 0.289 4.420 4.120 0.017 0.000 0.273 133 V C 0.830 176.943 176.094 0.031 0.000 1.045 133 V CA -0.158 62.149 62.300 0.012 0.000 0.976 133 V CB 1.307 33.138 31.823 0.014 0.000 0.993 133 V HN 1.050 nan 8.190 nan 0.000 0.475 134 N N 4.153 122.877 118.700 0.041 0.000 2.305 134 N HA 0.154 4.904 4.740 0.017 0.000 0.248 134 N C -0.325 175.235 175.510 0.082 0.000 1.290 134 N CA -0.549 52.543 53.050 0.070 0.000 0.873 134 N CB 0.777 39.297 38.487 0.055 0.000 1.261 134 N HN 0.789 nan 8.380 nan 0.000 0.504 135 K N -0.990 119.449 120.400 0.064 0.000 2.522 135 K HA 0.405 4.735 4.320 0.017 0.000 0.275 135 K C -1.583 175.052 176.600 0.057 0.000 1.006 135 K CA -0.692 55.632 56.287 0.061 0.000 0.890 135 K CB 0.862 33.392 32.500 0.049 0.000 1.475 135 K HN -0.336 nan 8.250 nan 0.000 0.441 136 D N 0.928 121.362 120.400 0.057 0.000 2.423 136 D HA 0.148 4.798 4.640 0.017 0.000 0.238 136 D C -0.509 175.824 176.300 0.055 0.000 1.142 136 D CA -0.037 53.998 54.000 0.059 0.000 0.884 136 D CB 1.060 41.896 40.800 0.060 0.000 1.199 136 D HN 0.282 nan 8.370 nan 0.000 0.438 137 V N 4.080 124.029 119.914 0.058 0.000 2.357 137 V HA 0.274 4.404 4.120 0.017 0.000 0.284 137 V C -2.047 174.099 176.094 0.087 0.000 1.018 137 V CA -1.653 60.682 62.300 0.058 0.000 0.841 137 V CB 1.569 33.421 31.823 0.048 0.000 0.991 137 V HN 0.410 nan 8.190 nan 0.000 0.437 138 P HA 0.098 nan 4.420 nan 0.000 0.270 138 P C -0.497 176.946 177.300 0.239 0.000 1.223 138 P CA -0.300 62.927 63.100 0.212 0.000 0.785 138 P CB 0.388 32.286 31.700 0.330 0.000 0.923 139 D N 1.765 122.296 120.400 0.219 0.000 2.525 139 D HA -0.049 4.602 4.640 0.017 0.000 0.235 139 D C 0.665 177.186 176.300 0.368 0.000 1.137 139 D CA 0.732 54.783 54.000 0.085 0.000 0.868 139 D CB -0.399 40.441 40.800 0.066 0.000 1.180 139 D HN 0.417 nan 8.370 nan 0.000 0.465 140 F N -1.759 118.424 119.950 0.389 0.000 2.748 140 F HA -0.304 4.234 4.527 0.017 0.000 0.370 140 F C 0.985 177.081 175.800 0.493 0.000 0.620 140 F CA 0.520 58.779 58.000 0.431 0.000 1.233 140 F CB -1.727 37.489 39.000 0.359 0.000 1.708 140 F HN 0.418 nan 8.300 nan 0.000 0.298 141 A N 1.040 124.138 122.820 0.463 0.000 2.440 141 A HA 0.533 4.863 4.320 0.017 0.000 0.251 141 A C -0.271 177.366 177.584 0.089 0.000 1.089 141 A CA -0.217 51.878 52.037 0.097 0.000 0.779 141 A CB 0.588 19.541 19.000 -0.079 0.000 1.022 141 A HN 0.391 nan 8.150 nan 0.000 0.492 142 L N 4.658 125.866 121.223 -0.025 0.000 2.257 142 L HA 0.596 4.946 4.340 0.017 0.000 0.290 142 L C -0.188 176.665 176.870 -0.028 0.000 1.044 142 L CA -0.162 54.697 54.840 0.033 0.000 0.810 142 L CB 1.176 43.219 42.059 -0.028 0.000 1.193 142 L HN 0.691 nan 8.230 nan 0.000 0.425 143 V N 4.638 124.575 119.914 0.038 0.000 2.680 143 V HA 0.953 5.083 4.120 0.017 0.000 0.309 143 V C -0.539 175.575 176.094 0.034 0.000 1.052 143 V CA -0.364 61.938 62.300 0.004 0.000 0.908 143 V CB 1.529 33.350 31.823 -0.004 0.000 1.001 143 V HN 0.814 nan 8.190 nan 0.000 0.431 144 V N 0.483 120.402 119.914 0.008 0.000 3.159 144 V HA 1.126 5.256 4.120 0.017 0.000 0.308 144 V C 0.236 176.330 176.094 0.000 0.000 1.190 144 V CA -0.032 62.277 62.300 0.015 0.000 1.037 144 V CB 1.065 32.897 31.823 0.014 0.000 1.060 144 V HN 2.769 nan 8.190 nan 0.000 0.437 145 G N 0.450 109.251 108.800 0.001 0.000 2.603 145 G HA2 0.239 4.209 3.960 0.017 0.000 0.686 145 G HA3 0.239 4.209 3.960 0.017 0.000 0.686 145 G C -1.138 173.757 174.900 -0.008 0.000 1.286 145 G CA -0.286 44.811 45.100 -0.005 0.000 0.871 145 G HN 1.842 nan 8.290 nan 0.000 0.568 146 V N 3.192 123.101 119.914 -0.009 0.000 2.325 146 V HA 0.556 4.686 4.120 0.017 0.000 0.280 146 V C -0.913 175.174 176.094 -0.010 0.000 1.016 146 V CA -0.548 61.745 62.300 -0.012 0.000 0.818 146 V CB 0.994 32.808 31.823 -0.014 0.000 1.019 146 V HN 0.931 nan 8.190 nan 0.000 0.434 147 P HA 0.528 nan 4.420 nan 0.000 0.276 147 P C -0.321 176.976 177.300 -0.005 0.000 1.261 147 P CA -0.381 62.716 63.100 -0.006 0.000 0.800 147 P CB 1.148 32.848 31.700 -0.000 0.000 1.066 148 A N 1.910 124.728 122.820 -0.003 0.000 2.440 148 A HA 0.422 4.752 4.320 0.017 0.000 0.251 148 A C 0.351 177.930 177.584 -0.009 0.000 1.089 148 A CA -0.290 51.745 52.037 -0.005 0.000 0.779 148 A CB -0.015 18.984 19.000 -0.001 0.000 1.022 148 A HN 0.449 nan 8.150 nan 0.000 0.492 149 R N 1.536 122.025 120.500 -0.018 0.000 2.744 149 R HA 0.313 4.663 4.340 0.017 0.000 0.279 149 R C -0.718 175.548 176.300 -0.056 0.000 0.977 149 R CA -0.687 55.394 56.100 -0.032 0.000 0.906 149 R CB 1.536 31.819 30.300 -0.028 0.000 1.197 149 R HN 0.931 nan 8.270 nan 0.000 0.463 150 Q N 2.433 122.179 119.800 -0.089 0.000 2.297 150 Q HA 0.141 4.491 4.340 0.017 0.000 0.267 150 Q C 0.798 176.700 176.000 -0.164 0.000 1.006 150 Q CA 0.132 55.839 55.803 -0.160 0.000 0.896 150 Q CB 0.537 29.126 28.738 -0.249 0.000 1.186 150 Q HN 0.741 nan 8.270 nan 0.000 0.392 151 I N 0.438 120.908 120.570 -0.168 0.000 4.288 151 I HA 0.560 4.740 4.170 0.017 0.000 0.331 151 I C 0.557 176.567 176.117 -0.178 0.000 1.322 151 I CA -0.035 61.181 61.300 -0.139 0.000 1.149 151 I CB 0.950 38.900 38.000 -0.084 0.000 1.112 151 I HN 0.583 nan 8.210 nan 0.000 0.403 152 G N 0.204 108.830 108.800 -0.291 0.000 2.348 152 G HA2 0.380 4.351 3.960 0.017 0.000 0.296 152 G HA3 0.380 4.351 3.960 0.017 0.000 0.296 152 G C -2.549 172.072 174.900 -0.464 0.000 1.258 152 G CA -0.798 44.125 45.100 -0.295 0.000 0.868 152 G HN 0.180 nan 8.290 nan 0.000 0.488 153 W N -0.814 120.481 121.300 -0.009 0.000 2.915 153 W HA 0.779 5.449 4.660 0.017 0.000 0.337 153 W C -0.481 176.013 176.519 -0.041 0.000 1.102 153 W CA -0.827 56.521 57.345 0.005 0.000 1.224 153 W CB 2.487 31.924 29.460 -0.038 0.000 1.416 153 W HN 0.382 nan 8.180 nan 0.000 0.503 154 M N 2.688 122.452 119.600 0.274 0.000 2.243 154 M HA 0.340 4.831 4.480 0.017 0.000 0.324 154 M C 0.249 176.634 176.300 0.142 0.000 1.031 154 M CA -1.442 53.942 55.300 0.140 0.000 0.949 154 M CB 1.434 34.145 32.600 0.184 0.000 1.615 154 M HN 0.438 nan 8.290 nan 0.000 0.430 155 S N 4.068 119.749 115.700 -0.032 0.000 2.589 155 S HA 0.283 4.763 4.470 0.017 0.000 0.265 155 S C 1.115 175.850 174.600 0.224 0.000 1.342 155 S CA -0.236 57.928 58.200 -0.061 0.000 1.005 155 S CB 0.768 63.956 63.200 -0.019 0.000 0.909 155 S HN 0.778 nan 8.310 nan 0.000 0.555 156 R N 0.048 120.709 120.500 0.269 0.000 2.103 156 R HA -0.190 4.160 4.340 0.017 0.000 0.242 156 R C 2.183 178.601 176.300 0.196 0.000 1.142 156 R CA 2.113 58.266 56.100 0.088 0.000 0.960 156 R CB -0.847 29.324 30.300 -0.216 0.000 0.858 156 R HN 0.895 nan 8.270 nan 0.000 0.439 157 H N -0.691 118.440 119.070 0.102 0.000 2.491 157 H HA -0.017 4.550 4.556 0.018 0.000 0.290 157 H C 0.811 176.167 175.328 0.047 0.000 1.050 157 H CA 1.540 57.629 56.048 0.067 0.000 1.309 157 H CB 0.108 29.903 29.762 0.055 0.000 1.392 157 H HN 0.452 nan 8.280 nan 0.000 0.554 158 G N -0.096 108.760 108.800 0.094 0.000 2.181 158 G HA2 -0.166 3.804 3.960 0.017 0.000 0.152 158 G HA3 -0.166 3.804 3.960 0.017 0.000 0.152 158 G C -0.535 174.326 174.900 -0.065 0.000 1.026 158 G CA -0.007 45.098 45.100 0.008 0.000 0.699 158 G HN 0.504 nan 8.290 nan 0.000 0.497 159 E N -0.178 120.023 120.200 0.002 0.000 2.343 159 E HA 0.456 4.816 4.350 0.017 0.000 0.270 159 E C -0.125 176.447 176.600 -0.046 0.000 0.895 159 E CA -0.933 55.446 56.400 -0.035 0.000 0.767 159 E CB 1.521 31.241 29.700 0.033 0.000 1.248 159 E HN 0.288 nan 8.360 nan 0.000 0.440 160 Q N 1.240 121.001 119.800 -0.064 0.000 2.361 160 Q HA 0.154 4.505 4.340 0.017 0.000 0.276 160 Q C -0.512 175.470 176.000 -0.029 0.000 1.022 160 Q CA 0.285 56.063 55.803 -0.042 0.000 0.898 160 Q CB 0.645 29.357 28.738 -0.043 0.000 1.246 160 Q HN 0.298 nan 8.270 nan 0.000 0.410 161 L N 1.819 123.031 121.223 -0.019 0.000 2.334 161 L HA 0.159 4.509 4.340 0.017 0.000 0.277 161 L C 0.292 177.175 176.870 0.021 0.000 1.075 161 L CA -0.541 54.271 54.840 -0.047 0.000 0.804 161 L CB 0.922 42.889 42.059 -0.153 0.000 1.174 161 L HN 0.549 nan 8.230 nan 0.000 0.438 162 D N 3.639 124.042 120.400 0.005 0.000 2.608 162 D HA 0.301 4.952 4.640 0.017 0.000 0.224 162 D C -1.138 175.183 176.300 0.035 0.000 1.123 162 D CA 0.010 54.024 54.000 0.024 0.000 1.030 162 D CB -0.021 40.785 40.800 0.010 0.000 1.093 162 D HN 0.093 nan 8.370 nan 0.000 0.497 163 L N 3.779 125.055 121.223 0.088 0.000 2.464 163 L HA 0.524 4.875 4.340 0.017 0.000 0.266 163 L C -2.390 174.617 176.870 0.227 0.000 0.965 163 L CA -1.751 53.150 54.840 0.102 0.000 0.833 163 L CB 2.178 44.237 42.059 0.000 0.000 1.296 163 L HN 0.024 nan 8.230 nan 0.000 0.405 164 P HA 0.186 nan 4.420 nan 0.000 0.274 164 P C 0.774 178.310 177.300 0.394 0.000 1.246 164 P CA -0.333 62.889 63.100 0.204 0.000 0.795 164 P CB 1.004 32.780 31.700 0.126 0.000 1.006 165 L N -0.567 120.820 121.223 0.274 0.000 2.141 165 L HA -0.030 4.320 4.340 0.017 0.000 0.209 165 L C 1.412 178.490 176.870 0.346 0.000 1.094 165 L CA 1.388 56.400 54.840 0.286 0.000 0.763 165 L CB -0.457 41.616 42.059 0.022 0.000 0.908 165 L HN 0.376 nan 8.230 nan 0.000 0.437 166 R N -1.199 119.430 120.500 0.216 0.000 2.854 166 R HA 0.618 4.969 4.340 0.017 0.000 0.271 166 R C 0.080 176.453 176.300 0.122 0.000 0.996 166 R CA -0.089 56.109 56.100 0.163 0.000 0.961 166 R CB 1.710 32.073 30.300 0.105 0.000 1.182 166 R HN 0.092 nan 8.270 nan 0.000 0.479 167 G N 1.152 110.008 108.800 0.095 0.000 2.527 167 G HA2 -0.232 3.739 3.960 0.017 0.000 0.227 167 G HA3 -0.232 3.739 3.960 0.017 0.000 0.227 167 G C -1.211 173.714 174.900 0.042 0.000 1.291 167 G CA -0.742 44.395 45.100 0.060 0.000 0.904 167 G HN 0.516 nan 8.290 nan 0.000 0.577 168 N N 1.048 119.762 118.700 0.024 0.000 2.321 168 N HA 0.856 5.606 4.740 0.017 0.000 0.299 168 N C 0.214 175.722 175.510 -0.004 0.000 1.048 168 N CA 0.572 53.624 53.050 0.003 0.000 0.836 168 N CB 1.679 40.167 38.487 0.002 0.000 1.269 168 N HN 1.726 nan 8.380 nan 0.000 0.486 169 A N 1.025 123.829 122.820 -0.026 0.000 2.515 169 A HA 0.667 4.998 4.320 0.017 0.000 0.292 169 A C -1.565 175.988 177.584 -0.052 0.000 1.065 169 A CA -0.677 51.343 52.037 -0.028 0.000 0.641 169 A CB 1.300 20.291 19.000 -0.014 0.000 1.306 169 A HN 0.559 nan 8.150 nan 0.000 0.441 170 E N -0.987 119.187 120.200 -0.042 0.000 2.393 170 E HA 0.742 5.102 4.350 0.017 0.000 0.273 170 E C -0.604 175.977 176.600 -0.032 0.000 0.918 170 E CA -0.608 55.765 56.400 -0.046 0.000 0.773 170 E CB 2.514 32.190 29.700 -0.039 0.000 1.275 170 E HN 1.432 nan 8.360 nan 0.000 0.451 171 A N 0.637 123.448 122.820 -0.016 0.000 2.610 171 A HA 0.740 5.070 4.320 0.017 0.000 0.291 171 A C -0.987 176.629 177.584 0.053 0.000 1.086 171 A CA -0.747 51.289 52.037 -0.001 0.000 0.677 171 A CB 1.663 20.645 19.000 -0.030 0.000 1.278 171 A HN 0.532 nan 8.150 nan 0.000 0.414 172 T N -2.192 112.388 114.554 0.044 0.000 2.912 172 T HA 0.528 4.888 4.350 0.017 0.000 0.288 172 T C 0.176 174.922 174.700 0.076 0.000 1.030 172 T CA -0.432 61.718 62.100 0.082 0.000 1.020 172 T CB 0.997 69.880 68.868 0.025 0.000 1.056 172 T HN 1.704 nan 8.240 nan 0.000 0.480 173 C N 4.841 124.225 119.300 0.141 0.000 2.633 173 C HA 0.313 4.783 4.460 0.017 0.000 0.415 173 C C -0.652 174.365 174.990 0.045 0.000 1.393 173 C CA -1.372 57.704 59.018 0.097 0.000 1.700 173 C CB -0.247 27.602 27.740 0.180 0.000 2.541 173 C HN 0.769 nan 8.230 nan 0.000 0.603 174 P HA -0.107 nan 4.420 nan 0.000 0.222 174 P C 0.918 178.236 177.300 0.031 0.000 1.147 174 P CA 1.618 64.734 63.100 0.026 0.000 0.790 174 P CB -0.055 31.663 31.700 0.031 0.000 0.780 175 H N 0.094 119.117 119.070 -0.079 0.000 2.388 175 H HA 0.005 4.572 4.556 0.018 0.000 0.304 175 H C 1.692 176.914 175.328 -0.176 0.000 1.049 175 H CA 2.275 58.217 56.048 -0.177 0.000 1.371 175 H CB -0.163 29.348 29.762 -0.418 0.000 1.436 175 H HN 0.029 nan 8.280 nan 0.000 0.544 176 T N -3.761 110.706 114.554 -0.144 0.000 3.022 176 T HA 0.236 4.596 4.350 0.017 0.000 0.250 176 T C 1.762 176.401 174.700 -0.100 0.000 1.060 176 T CA 0.493 62.498 62.100 -0.159 0.000 1.013 176 T CB 0.085 68.930 68.868 -0.037 0.000 0.982 176 T HN 0.549 nan 8.240 nan 0.000 0.508 177 G N 2.537 111.303 108.800 -0.058 0.000 2.189 177 G HA2 -0.322 3.649 3.960 0.017 0.000 0.267 177 G HA3 -0.322 3.649 3.960 0.017 0.000 0.267 177 G C -0.073 174.812 174.900 -0.025 0.000 0.975 177 G CA 0.453 45.531 45.100 -0.037 0.000 0.644 177 G HN 1.071 nan 8.290 nan 0.000 0.537 178 E N 0.066 120.254 120.200 -0.019 0.000 2.398 178 E HA 0.428 4.788 4.350 0.017 0.000 0.263 178 E C 0.373 176.912 176.600 -0.102 0.000 1.046 178 E CA -0.548 55.800 56.400 -0.088 0.000 0.908 178 E CB 0.896 30.514 29.700 -0.137 0.000 0.963 178 E HN 0.440 nan 8.360 nan 0.000 0.431 179 R N 2.357 122.739 120.500 -0.197 0.000 2.404 179 R HA 0.254 4.604 4.340 0.017 0.000 0.291 179 R C -1.310 174.736 176.300 -0.422 0.000 1.025 179 R CA -0.299 55.702 56.100 -0.165 0.000 0.991 179 R CB 0.636 30.860 30.300 -0.128 0.000 1.053 179 R HN 0.570 nan 8.270 nan 0.000 0.479 180 Y N 3.409 123.589 120.300 -0.200 0.000 2.468 180 Y HA 0.457 5.017 4.550 0.017 0.000 0.342 180 Y C -0.051 175.708 175.900 -0.235 0.000 1.021 180 Y CA -0.761 57.169 58.100 -0.282 0.000 1.079 180 Y CB 1.779 40.011 38.460 -0.380 0.000 1.226 180 Y HN 0.375 nan 8.280 nan 0.000 0.460 181 I N 3.954 124.457 120.570 -0.112 0.000 2.406 181 I HA 0.295 4.476 4.170 0.017 0.000 0.290 181 I C -1.202 174.821 176.117 -0.156 0.000 0.999 181 I CA -0.842 60.391 61.300 -0.112 0.000 1.124 181 I CB 1.687 39.632 38.000 -0.093 0.000 1.289 181 I HN 0.330 nan 8.210 nan 0.000 0.441 182 L N 6.205 127.329 121.223 -0.166 0.000 2.282 182 L HA 0.551 4.901 4.340 0.017 0.000 0.288 182 L C -0.456 176.363 176.870 -0.085 0.000 1.033 182 L CA 0.476 55.203 54.840 -0.189 0.000 0.807 182 L CB 1.443 43.372 42.059 -0.218 0.000 1.209 182 L HN 0.530 nan 8.230 nan 0.000 0.423 183 T N 3.592 118.113 114.554 -0.055 0.000 2.890 183 T HA 0.285 4.646 4.350 0.017 0.000 0.295 183 T C -0.916 173.794 174.700 0.017 0.000 0.993 183 T CA -0.348 61.743 62.100 -0.014 0.000 0.979 183 T CB 0.809 69.671 68.868 -0.011 0.000 0.967 183 T HN 0.662 nan 8.240 nan 0.000 0.441 184 D N 2.584 123.002 120.400 0.030 0.000 2.686 184 D HA -0.189 4.462 4.640 0.017 0.000 0.235 184 D C 1.284 177.636 176.300 0.086 0.000 1.160 184 D CA 1.999 56.031 54.000 0.053 0.000 0.645 184 D CB -1.264 39.564 40.800 0.048 0.000 1.039 184 D HN 1.245 nan 8.370 nan 0.000 0.423 185 G N -2.250 106.613 108.800 0.105 0.000 2.148 185 G HA2 -0.275 3.695 3.960 0.017 0.000 0.254 185 G HA3 -0.275 3.695 3.960 0.017 0.000 0.254 185 G C 0.284 175.340 174.900 0.260 0.000 0.981 185 G CA 0.283 45.509 45.100 0.209 0.000 0.670 185 G HN 0.648 nan 8.290 nan 0.000 0.528 186 V N 0.401 120.381 119.914 0.110 0.000 2.448 186 V HA 0.574 4.704 4.120 0.017 0.000 0.295 186 V C 0.640 176.665 176.094 -0.116 0.000 1.025 186 V CA -0.640 61.714 62.300 0.089 0.000 0.859 186 V CB 1.583 33.465 31.823 0.098 0.000 0.988 186 V HN 0.531 nan 8.190 nan 0.000 0.431 187 C N 7.684 126.813 119.300 -0.285 0.000 2.330 187 C HA 0.853 5.323 4.460 0.017 0.000 0.344 187 C C 0.316 175.307 174.990 0.001 0.000 1.273 187 C CA -0.544 58.223 59.018 -0.418 0.000 1.879 187 C CB -0.172 26.945 27.740 -1.039 0.000 2.376 187 C HN 1.090 nan 8.230 nan 0.000 0.534 188 R N 4.961 125.423 120.500 -0.062 0.000 2.836 188 R HA 0.656 5.007 4.340 0.017 0.000 0.269 188 R C -1.599 174.590 176.300 -0.185 0.000 1.010 188 R CA -0.958 55.164 56.100 0.037 0.000 0.930 188 R CB 0.824 31.158 30.300 0.055 0.000 1.218 188 R HN 0.656 nan 8.270 nan 0.000 0.473 189 L N 2.098 123.193 121.223 -0.213 0.000 2.453 189 L HA 0.281 4.632 4.340 0.017 0.000 0.272 189 L C 0.839 177.541 176.870 -0.280 0.000 1.182 189 L CA -0.120 54.442 54.840 -0.464 0.000 0.858 189 L CB 1.116 42.993 42.059 -0.303 0.000 1.120 189 L HN 0.914 nan 8.230 nan 0.000 0.474 190 A N 0.000 122.628 122.820 -0.320 0.000 2.254 190 A HA 0.000 4.330 4.320 0.017 0.000 0.244 190 A CA 0.000 51.923 52.037 -0.189 0.000 0.836 190 A CB 0.000 18.895 19.000 -0.174 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486