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 3rp2_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGVESIPH SRPYMAHLDI VTERVIcGGF LISRQFVLTA AHcKXGREIT DATA SEQUENCE VILGAHDVRK RESTQQKIKV EKQIIHESYN SVPNLHDIML LKLEKKVELT DATA SEQUENCE PAVNVVPLPS PSDFIHPGAM cWAAGWGKTG VRDPTXSYTL REVELRIMDE DATA SEQUENCE KAcVRYYEYK FXXXQVcVSP TTRAAFMGDS GGPLLcXXAG VXXAHGIVSY DATA SEQUENCE GXXXXPDAPP AIFTRVSTYV PWINAVIN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.168 176.117 0.085 0.000 1.063 16 I CA 0.000 61.363 61.300 0.106 0.000 1.566 16 I CB 0.000 38.042 38.000 0.070 0.000 1.214 17 I N 4.312 124.921 120.570 0.065 0.000 2.339 17 I HA 0.569 4.737 4.170 -0.003 0.000 0.290 17 I C 1.107 177.225 176.117 0.003 0.000 0.994 17 I CA -0.143 61.165 61.300 0.013 0.000 1.191 17 I CB 1.667 39.634 38.000 -0.055 0.000 1.343 17 I HN 0.922 nan 8.210 nan 0.000 0.458 18 G N 3.961 112.763 108.800 0.004 0.000 2.137 18 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.237 18 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.237 18 G C 0.256 175.166 174.900 0.016 0.000 1.002 18 G CA -0.037 45.064 45.100 0.000 0.000 0.702 18 G HN 0.966 nan 8.290 nan 0.000 0.515 19 G N -1.595 107.226 108.800 0.035 0.000 2.857 19 G HA2 0.966 4.924 3.960 -0.003 0.000 0.217 19 G HA3 0.966 4.924 3.960 -0.003 0.000 0.217 19 G C 0.071 175.012 174.900 0.069 0.000 1.357 19 G CA 0.408 45.547 45.100 0.065 0.000 1.033 19 G HN 1.587 nan 8.290 nan 0.000 0.571 20 V N -3.647 116.321 119.914 0.090 0.000 3.141 20 V HA 0.628 4.746 4.120 -0.003 0.000 0.312 20 V C -0.386 175.737 176.094 0.049 0.000 1.157 20 V CA -1.250 61.090 62.300 0.067 0.000 1.041 20 V CB 1.786 33.657 31.823 0.080 0.000 1.071 20 V HN 0.647 nan 8.190 nan 0.000 0.441 21 E N 1.339 121.563 120.200 0.040 0.000 2.442 21 E HA 0.194 4.542 4.350 -0.003 0.000 0.262 21 E C 0.160 176.774 176.600 0.024 0.000 1.004 21 E CA 0.193 56.623 56.400 0.049 0.000 0.928 21 E CB 0.975 30.722 29.700 0.078 0.000 0.937 21 E HN 0.788 nan 8.360 nan 0.000 0.446 22 S N 1.636 117.350 115.700 0.023 0.000 2.600 22 S HA 0.166 4.634 4.470 -0.003 0.000 0.265 22 S C 0.773 175.296 174.600 -0.129 0.000 1.325 22 S CA -0.536 57.629 58.200 -0.057 0.000 1.002 22 S CB 0.397 63.551 63.200 -0.077 0.000 0.921 22 S HN 0.313 nan 8.310 nan 0.000 0.554 23 I N 3.637 124.101 120.570 -0.178 0.000 2.598 23 I HA 0.117 4.286 4.170 -0.003 0.000 0.284 23 I C -2.056 173.856 176.117 -0.342 0.000 1.140 23 I CA -1.864 59.301 61.300 -0.225 0.000 1.420 23 I CB 0.259 38.163 38.000 -0.160 0.000 1.387 23 I HN 0.306 nan 8.210 nan 0.000 0.553 24 P HA -0.015 nan 4.420 nan 0.000 0.261 24 P C -0.324 176.752 177.300 -0.374 0.000 1.183 24 P CA 0.561 63.202 63.100 -0.764 0.000 0.761 24 P CB 0.093 31.406 31.700 -0.645 0.000 0.785 25 H N 0.029 119.042 119.070 -0.096 0.000 3.641 25 H HA -0.188 4.366 4.556 -0.003 0.000 0.193 25 H C 1.269 176.549 175.328 -0.080 0.000 1.013 25 H CA 1.314 57.337 56.048 -0.043 0.000 1.212 25 H CB -2.254 27.495 29.762 -0.022 0.000 1.089 25 H HN 0.502 nan 8.280 nan 0.000 0.339 26 S N 0.005 115.651 115.700 -0.090 0.000 2.555 26 S HA 0.042 4.510 4.470 -0.003 0.000 0.230 26 S C 1.187 175.706 174.600 -0.136 0.000 0.978 26 S CA 0.685 58.829 58.200 -0.094 0.000 0.934 26 S CB 0.329 63.455 63.200 -0.123 0.000 0.766 26 S HN 0.345 nan 8.310 nan 0.000 0.533 27 R N 1.540 121.898 120.500 -0.237 0.000 2.748 27 R HA 0.412 4.750 4.340 -0.003 0.000 0.283 27 R C -2.322 173.571 176.300 -0.679 0.000 1.507 27 R CA -2.079 53.664 56.100 -0.593 0.000 1.666 27 R CB 0.882 30.828 30.300 -0.591 0.000 1.237 27 R HN 0.197 nan 8.270 nan 0.000 0.633 28 P HA -0.191 nan 4.420 nan 0.000 0.223 28 P C 0.460 177.759 177.300 -0.003 0.000 1.144 28 P CA 1.120 64.175 63.100 -0.074 0.000 0.783 28 P CB -0.021 31.708 31.700 0.048 0.000 0.771 29 Y N -2.687 117.692 120.300 0.133 0.000 2.497 29 Y HA 0.103 4.651 4.550 -0.003 0.000 0.292 29 Y C 1.281 177.317 175.900 0.227 0.000 1.137 29 Y CA -0.336 57.867 58.100 0.171 0.000 1.285 29 Y CB -1.379 37.178 38.460 0.162 0.000 0.991 29 Y HN -0.187 nan 8.280 nan 0.000 0.556 30 M N 1.972 121.597 119.600 0.041 0.000 2.217 30 M HA 0.346 4.824 4.480 -0.003 0.000 0.352 30 M C -0.057 176.455 176.300 0.352 0.000 1.376 30 M CA -0.175 55.274 55.300 0.248 0.000 1.107 30 M CB 0.648 33.351 32.600 0.171 0.000 1.723 30 M HN 0.334 nan 8.290 nan 0.000 0.461 31 A N 3.827 126.871 122.820 0.374 0.000 2.288 31 A HA 0.385 4.703 4.320 -0.003 0.000 0.320 31 A C -0.595 177.126 177.584 0.228 0.000 1.217 31 A CA -0.589 51.600 52.037 0.254 0.000 0.840 31 A CB 0.439 19.540 19.000 0.168 0.000 1.179 31 A HN 0.844 nan 8.150 nan 0.000 0.504 32 H N 3.767 122.731 119.070 -0.176 0.000 2.594 32 H HA 0.439 4.993 4.556 -0.003 0.000 0.304 32 H C -1.581 173.599 175.328 -0.246 0.000 1.068 32 H CA -0.427 55.328 56.048 -0.489 0.000 1.308 32 H CB 0.764 29.847 29.762 -1.132 0.000 1.409 32 H HN 0.401 nan 8.280 nan 0.000 0.460 33 L N 5.867 126.877 121.223 -0.355 0.000 2.264 33 L HA 0.171 4.509 4.340 -0.003 0.000 0.289 33 L C 0.368 177.083 176.870 -0.259 0.000 1.044 33 L CA -0.115 54.597 54.840 -0.212 0.000 0.807 33 L CB 1.169 43.127 42.059 -0.168 0.000 1.192 33 L HN 0.590 nan 8.230 nan 0.000 0.425 34 D N 4.797 125.147 120.400 -0.085 0.000 2.427 34 D HA 0.409 5.048 4.640 -0.003 0.000 0.226 34 D C -0.493 175.782 176.300 -0.043 0.000 1.076 34 D CA -0.095 53.882 54.000 -0.037 0.000 0.849 34 D CB 1.253 42.075 40.800 0.037 0.000 1.052 34 D HN 0.285 nan 8.370 nan 0.000 0.515 35 I N 2.353 122.892 120.570 -0.052 0.000 2.362 35 I HA 0.206 4.374 4.170 -0.003 0.000 0.289 35 I C 0.065 176.164 176.117 -0.030 0.000 0.994 35 I CA -0.980 60.292 61.300 -0.048 0.000 1.158 35 I CB 2.113 40.075 38.000 -0.062 0.000 1.315 35 I HN -0.082 nan 8.210 nan 0.000 0.451 36 V N 5.572 125.471 119.914 -0.025 0.000 2.334 36 V HA 0.174 4.293 4.120 -0.003 0.000 0.267 36 V C 0.628 176.712 176.094 -0.016 0.000 1.040 36 V CA -0.327 61.963 62.300 -0.017 0.000 0.866 36 V CB 0.816 32.631 31.823 -0.014 0.000 1.019 36 V HN 0.753 nan 8.190 nan 0.000 0.468 37 T N 3.885 118.431 114.554 -0.012 0.000 2.856 37 T HA 0.047 4.395 4.350 -0.003 0.000 0.306 37 T C 1.149 175.847 174.700 -0.004 0.000 1.062 37 T CA -0.317 61.779 62.100 -0.007 0.000 1.083 37 T CB 0.446 69.311 68.868 -0.004 0.000 0.984 37 T HN 0.677 nan 8.240 nan 0.000 0.542 38 E N 1.553 121.752 120.200 -0.001 0.000 2.453 38 E HA -0.060 4.288 4.350 -0.003 0.000 0.207 38 E C 0.163 176.763 176.600 -0.000 0.000 1.212 38 E CA 0.542 56.942 56.400 -0.000 0.000 0.959 38 E CB -0.140 29.562 29.700 0.003 0.000 0.957 38 E HN 0.345 nan 8.360 nan 0.000 0.540 39 R N 0.100 120.599 120.500 -0.001 0.000 2.265 39 R HA 0.426 4.765 4.340 -0.003 0.000 0.328 39 R C -0.352 175.945 176.300 -0.005 0.000 0.969 39 R CA -0.396 55.703 56.100 -0.002 0.000 0.832 39 R CB 1.730 32.034 30.300 0.007 0.000 1.139 39 R HN -0.173 nan 8.270 nan 0.000 0.457 40 V N 4.342 124.246 119.914 -0.017 0.000 3.046 40 V HA 0.581 4.699 4.120 -0.003 0.000 0.316 40 V C 0.171 176.232 176.094 -0.056 0.000 1.104 40 V CA -0.984 61.299 62.300 -0.029 0.000 1.006 40 V CB 2.326 34.133 31.823 -0.028 0.000 1.058 40 V HN 0.678 nan 8.190 nan 0.000 0.440 41 I N -0.683 119.839 120.570 -0.080 0.000 2.797 41 I HA 0.900 5.068 4.170 -0.003 0.000 0.307 41 I C -0.801 175.224 176.117 -0.154 0.000 1.033 41 I CA -0.215 60.984 61.300 -0.169 0.000 1.071 41 I CB 2.055 39.922 38.000 -0.222 0.000 1.255 41 I HN 0.613 nan 8.210 nan 0.000 0.445 42 c N 1.837 120.309 118.600 -0.214 0.000 3.340 42 c HA 0.865 5.433 4.570 -0.003 0.000 0.333 42 c C 0.573 174.598 174.090 -0.108 0.000 1.464 42 c CA -0.209 56.038 56.329 -0.137 0.000 1.337 42 c CB 1.589 44.008 42.510 -0.151 0.000 1.740 42 c HN 1.113 nan 8.230 nan 0.000 0.450 43 G N -0.689 108.122 108.800 0.018 0.000 2.705 43 G HA2 0.819 4.777 3.960 -0.003 0.000 0.299 43 G HA3 0.819 4.777 3.960 -0.003 0.000 0.299 43 G C -0.393 174.588 174.900 0.134 0.000 1.315 43 G CA 0.134 45.327 45.100 0.155 0.000 1.045 43 G HN 1.512 nan 8.290 nan 0.000 0.517 44 G N -2.074 106.882 108.800 0.260 0.000 2.349 44 G HA2 0.626 4.584 3.960 -0.003 0.000 0.294 44 G HA3 0.626 4.584 3.960 -0.003 0.000 0.294 44 G C -1.647 173.519 174.900 0.444 0.000 1.380 44 G CA -0.386 44.853 45.100 0.231 0.000 0.811 44 G HN 1.421 nan 8.290 nan 0.000 0.519 45 F N -1.432 118.616 119.950 0.163 0.000 2.615 45 F HA 0.741 5.266 4.527 -0.003 0.000 0.312 45 F C -1.172 174.733 175.800 0.175 0.000 1.119 45 F CA -1.539 56.590 58.000 0.214 0.000 0.979 45 F CB 1.624 40.768 39.000 0.240 0.000 1.266 45 F HN 0.503 nan 8.300 nan 0.000 0.444 46 L N 5.548 126.990 121.223 0.365 0.000 2.313 46 L HA 0.456 4.795 4.340 -0.003 0.000 0.282 46 L C 0.548 177.559 176.870 0.236 0.000 1.092 46 L CA -0.093 54.887 54.840 0.234 0.000 0.831 46 L CB 0.677 42.871 42.059 0.225 0.000 1.159 46 L HN 0.856 nan 8.230 nan 0.000 0.442 47 I N 1.030 121.698 120.570 0.162 0.000 4.035 47 I HA 0.386 4.554 4.170 -0.003 0.000 0.321 47 I C 0.325 176.501 176.117 0.098 0.000 1.289 47 I CA 0.317 61.694 61.300 0.128 0.000 1.236 47 I CB 0.191 38.239 38.000 0.079 0.000 1.076 47 I HN 0.615 nan 8.210 nan 0.000 0.418 48 S N 0.101 115.875 115.700 0.124 0.000 2.661 48 S HA 0.436 4.904 4.470 -0.003 0.000 0.268 48 S C 0.182 174.861 174.600 0.131 0.000 1.162 48 S CA -0.908 57.362 58.200 0.117 0.000 0.817 48 S CB 1.421 64.693 63.200 0.119 0.000 1.141 48 S HN 0.190 nan 8.310 nan 0.000 0.477 49 R N -0.003 120.563 120.500 0.108 0.000 2.285 49 R HA 0.112 4.450 4.340 -0.003 0.000 0.213 49 R C 1.512 177.854 176.300 0.070 0.000 1.068 49 R CA 1.095 57.243 56.100 0.081 0.000 1.004 49 R CB -0.145 30.191 30.300 0.059 0.000 0.873 49 R HN 0.693 nan 8.270 nan 0.000 0.467 50 Q N -1.097 118.774 119.800 0.119 0.000 2.164 50 Q HA 0.195 4.533 4.340 -0.003 0.000 0.226 50 Q C -1.033 174.883 176.000 -0.141 0.000 0.813 50 Q CA -0.137 55.660 55.803 -0.011 0.000 0.978 50 Q CB 0.859 29.564 28.738 -0.056 0.000 1.149 50 Q HN 0.033 nan 8.270 nan 0.000 0.489 51 F N 0.013 119.948 119.950 -0.025 0.000 2.547 51 F HA 0.429 4.955 4.527 -0.002 0.000 0.316 51 F C -0.524 175.248 175.800 -0.047 0.000 1.121 51 F CA -0.930 57.042 58.000 -0.046 0.000 0.911 51 F CB 1.811 40.774 39.000 -0.062 0.000 1.179 51 F HN -0.346 nan 8.300 nan 0.000 0.443 52 V N 4.879 124.853 119.914 0.100 0.000 2.513 52 V HA 0.394 4.512 4.120 -0.003 0.000 0.299 52 V C -0.132 175.905 176.094 -0.096 0.000 1.035 52 V CA -0.820 61.481 62.300 0.002 0.000 0.889 52 V CB 1.963 33.780 31.823 -0.010 0.000 0.988 52 V HN 0.581 nan 8.190 nan 0.000 0.440 53 L N 3.671 124.685 121.223 -0.349 0.000 2.334 53 L HA 0.699 5.037 4.340 -0.003 0.000 0.277 53 L C 0.270 176.806 176.870 -0.558 0.000 1.075 53 L CA 0.448 54.949 54.840 -0.564 0.000 0.804 53 L CB 1.837 43.275 42.059 -1.035 0.000 1.174 53 L HN 0.867 nan 8.230 nan 0.000 0.438 54 T N 1.566 115.936 114.554 -0.307 0.000 2.658 54 T HA 0.545 4.893 4.350 -0.003 0.000 0.305 54 T C -1.444 173.165 174.700 -0.152 0.000 1.551 54 T CA -0.121 61.875 62.100 -0.172 0.000 0.985 54 T CB 1.251 70.037 68.868 -0.136 0.000 1.731 54 T HN 0.647 nan 8.240 nan 0.000 0.486 55 A N 0.690 123.402 122.820 -0.181 0.000 2.354 55 A HA 0.715 5.033 4.320 -0.003 0.000 0.269 55 A C 1.575 178.972 177.584 -0.312 0.000 1.109 55 A CA 0.363 52.261 52.037 -0.232 0.000 0.800 55 A CB 0.176 18.977 19.000 -0.332 0.000 1.045 55 A HN 1.325 nan 8.150 nan 0.000 0.489 56 A N 1.064 123.651 122.820 -0.389 0.000 2.019 56 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 56 A C 1.717 179.013 177.584 -0.480 0.000 1.164 56 A CA 1.742 53.409 52.037 -0.616 0.000 0.644 56 A CB -0.934 17.236 19.000 -1.382 0.000 0.805 56 A HN 1.085 nan 8.150 nan 0.000 0.449 57 H N -2.256 116.638 119.070 -0.294 0.000 2.563 57 H HA 0.022 4.576 4.556 -0.003 0.000 0.272 57 H C 0.929 176.217 175.328 -0.067 0.000 1.005 57 H CA 1.110 57.110 56.048 -0.080 0.000 1.171 57 H CB -0.620 29.166 29.762 0.040 0.000 1.351 57 H HN 0.378 nan 8.280 nan 0.000 0.602 58 c N 3.052 121.431 118.600 -0.368 0.000 2.625 58 c HA 0.121 4.689 4.570 -0.003 0.000 0.285 58 c C 1.265 175.269 174.090 -0.144 0.000 1.279 58 c CA -0.613 55.555 56.329 -0.267 0.000 1.698 58 c CB -1.277 41.047 42.510 -0.310 0.000 1.821 58 c HN 0.585 nan 8.230 nan 0.000 0.600 62 R N -0.441 120.049 120.500 -0.016 0.000 2.075 62 R HA 0.096 4.434 4.340 -0.003 0.000 0.232 62 R C 0.558 176.846 176.300 -0.020 0.000 1.126 62 R CA 1.856 57.948 56.100 -0.015 0.000 0.963 62 R CB 0.083 30.376 30.300 -0.011 0.000 0.858 62 R HN 0.556 nan 8.270 nan 0.000 0.435 63 E N 0.015 120.200 120.200 -0.024 0.000 2.291 63 E HA 0.259 4.607 4.350 -0.003 0.000 0.276 63 E C -1.529 175.050 176.600 -0.034 0.000 0.896 63 E CA -0.513 55.870 56.400 -0.028 0.000 0.774 63 E CB 1.379 31.065 29.700 -0.024 0.000 1.227 63 E HN 0.138 nan 8.360 nan 0.000 0.413 64 I N 3.296 123.842 120.570 -0.040 0.000 2.389 64 I HA 0.318 4.486 4.170 -0.003 0.000 0.288 64 I C -0.471 175.620 176.117 -0.043 0.000 0.999 64 I CA -0.707 60.565 61.300 -0.047 0.000 1.129 64 I CB 2.050 40.016 38.000 -0.058 0.000 1.288 64 I HN 0.376 nan 8.210 nan 0.000 0.444 65 T N 5.641 120.173 114.554 -0.037 0.000 2.770 65 T HA 0.433 4.781 4.350 -0.003 0.000 0.283 65 T C -0.099 174.587 174.700 -0.024 0.000 0.988 65 T CA -0.444 61.638 62.100 -0.030 0.000 0.957 65 T CB 1.840 70.694 68.868 -0.024 0.000 0.930 65 T HN 0.182 nan 8.240 nan 0.000 0.443 66 V N 5.210 125.109 119.914 -0.024 0.000 2.427 66 V HA 0.477 4.595 4.120 -0.003 0.000 0.286 66 V C -0.028 176.062 176.094 -0.006 0.000 1.034 66 V CA -0.770 61.522 62.300 -0.013 0.000 0.893 66 V CB 1.192 33.006 31.823 -0.015 0.000 0.982 66 V HN 0.782 nan 8.190 nan 0.000 0.452 67 I N 6.152 126.722 120.570 -0.001 0.000 2.354 67 I HA 0.430 4.598 4.170 -0.003 0.000 0.286 67 I C -0.305 175.823 176.117 0.017 0.000 1.007 67 I CA -0.203 61.085 61.300 -0.020 0.000 1.167 67 I CB 1.188 39.130 38.000 -0.096 0.000 1.320 67 I HN 0.363 nan 8.210 nan 0.000 0.458 68 L N 4.608 125.858 121.223 0.045 0.000 2.400 68 L HA 0.598 4.936 4.340 -0.003 0.000 0.264 68 L C 1.289 178.225 176.870 0.110 0.000 1.061 68 L CA -0.485 54.411 54.840 0.094 0.000 0.799 68 L CB 1.283 43.392 42.059 0.084 0.000 1.240 68 L HN 0.871 nan 8.230 nan 0.000 0.461 69 G N 0.901 109.795 108.800 0.157 0.000 2.198 69 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.260 69 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.260 69 G C 0.084 175.169 174.900 0.309 0.000 1.025 69 G CA 0.290 45.510 45.100 0.200 0.000 0.769 69 G HN 0.903 nan 8.290 nan 0.000 0.507 70 A N -1.535 121.464 122.820 0.298 0.000 2.294 70 A HA 0.881 5.199 4.320 -0.003 0.000 0.330 70 A C 0.465 178.249 177.584 0.332 0.000 1.133 70 A CA 0.661 52.883 52.037 0.307 0.000 0.836 70 A CB 1.253 20.340 19.000 0.146 0.000 1.190 70 A HN 0.936 nan 8.150 nan 0.000 0.492 71 H N -0.433 118.723 119.070 0.144 0.000 2.027 71 H HA 0.217 4.771 4.556 -0.003 0.000 0.209 71 H C -0.588 174.887 175.328 0.245 0.000 0.903 71 H CA 0.836 56.904 56.048 0.034 0.000 1.078 71 H CB 0.456 30.047 29.762 -0.284 0.000 1.248 71 H HN 0.544 nan 8.280 nan 0.000 0.432 72 D N 1.559 121.985 120.400 0.044 0.000 2.396 72 D HA 0.105 4.743 4.640 -0.003 0.000 0.225 72 D C 1.111 177.423 176.300 0.019 0.000 1.121 72 D CA -0.035 53.986 54.000 0.035 0.000 0.853 72 D CB 1.344 42.176 40.800 0.053 0.000 1.043 72 D HN 0.310 nan 8.370 nan 0.000 0.500 73 V N 2.946 122.841 119.914 -0.033 0.000 3.510 73 V HA 0.017 4.135 4.120 -0.003 0.000 0.270 73 V C 1.583 177.561 176.094 -0.194 0.000 1.201 73 V CA 0.737 62.902 62.300 -0.225 0.000 1.166 73 V CB -0.851 30.580 31.823 -0.653 0.000 0.825 73 V HN 0.548 nan 8.190 nan 0.000 0.484 74 R N 0.521 120.925 120.500 -0.161 0.000 2.397 74 R HA 0.339 4.677 4.340 -0.003 0.000 0.241 74 R C 0.241 176.454 176.300 -0.145 0.000 0.914 74 R CA -0.316 55.650 56.100 -0.223 0.000 1.071 74 R CB 0.168 30.194 30.300 -0.456 0.000 1.116 74 R HN 0.485 nan 8.270 nan 0.000 0.524 75 K N 0.686 121.035 120.400 -0.084 0.000 2.208 75 K HA 0.418 4.736 4.320 -0.003 0.000 0.247 75 K C -0.521 176.063 176.600 -0.027 0.000 0.953 75 K CA -0.633 55.629 56.287 -0.042 0.000 0.837 75 K CB 1.731 34.228 32.500 -0.004 0.000 1.131 75 K HN 0.064 nan 8.250 nan 0.000 0.431 76 R N 2.564 123.052 120.500 -0.021 0.000 2.565 76 R HA 0.145 4.483 4.340 -0.003 0.000 0.286 76 R C -0.485 175.816 176.300 0.002 0.000 1.256 76 R CA -0.355 55.735 56.100 -0.017 0.000 1.238 76 R CB -0.787 29.499 30.300 -0.023 0.000 1.153 76 R HN 0.681 nan 8.270 nan 0.000 0.553 77 E N 0.683 120.895 120.200 0.021 0.000 2.301 77 E HA 0.159 4.507 4.350 -0.003 0.000 0.275 77 E C 0.465 177.069 176.600 0.008 0.000 1.030 77 E CA -0.377 56.047 56.400 0.040 0.000 0.852 77 E CB 1.699 31.467 29.700 0.114 0.000 1.060 77 E HN 0.531 nan 8.360 nan 0.000 0.401 78 S N 1.430 117.122 115.700 -0.013 0.000 2.400 78 S HA -0.216 4.252 4.470 -0.003 0.000 0.234 78 S C 1.896 176.470 174.600 -0.043 0.000 1.049 78 S CA 2.066 60.247 58.200 -0.032 0.000 1.039 78 S CB -0.296 62.879 63.200 -0.042 0.000 0.856 78 S HN 0.758 nan 8.310 nan 0.000 0.465 79 T N -0.205 114.308 114.554 -0.069 0.000 3.088 79 T HA 0.113 4.461 4.350 -0.003 0.000 0.259 79 T C 0.520 175.213 174.700 -0.012 0.000 1.122 79 T CA 0.025 62.072 62.100 -0.088 0.000 1.095 79 T CB -0.191 68.520 68.868 -0.261 0.000 0.930 79 T HN 0.387 nan 8.240 nan 0.000 0.508 80 Q N 1.618 121.426 119.800 0.013 0.000 2.332 80 Q HA 0.301 4.639 4.340 -0.003 0.000 0.263 80 Q C -0.576 175.430 176.000 0.010 0.000 0.979 80 Q CA 0.220 56.039 55.803 0.027 0.000 0.885 80 Q CB 0.511 29.261 28.738 0.020 0.000 1.218 80 Q HN 0.526 nan 8.270 nan 0.000 0.405 81 Q N 2.029 121.839 119.800 0.016 0.000 2.320 81 Q HA 0.281 4.619 4.340 -0.003 0.000 0.268 81 Q C -1.130 174.870 176.000 0.000 0.000 1.023 81 Q CA -0.438 55.369 55.803 0.007 0.000 0.744 81 Q CB 1.957 30.703 28.738 0.013 0.000 1.246 81 Q HN 0.300 nan 8.270 nan 0.000 0.462 82 K N 4.070 124.463 120.400 -0.012 0.000 2.262 82 K HA 0.429 4.747 4.320 -0.003 0.000 0.282 82 K C -1.033 175.555 176.600 -0.020 0.000 1.066 82 K CA -0.089 56.186 56.287 -0.020 0.000 0.901 82 K CB 0.477 32.959 32.500 -0.029 0.000 1.089 82 K HN 0.546 nan 8.250 nan 0.000 0.476 83 I N 3.831 124.388 120.570 -0.021 0.000 2.498 83 I HA 0.274 4.442 4.170 -0.003 0.000 0.290 83 I C -0.497 175.599 176.117 -0.035 0.000 1.032 83 I CA -1.219 60.064 61.300 -0.028 0.000 1.073 83 I CB 2.070 40.054 38.000 -0.027 0.000 1.251 83 I HN 0.363 nan 8.210 nan 0.000 0.426 84 K N 3.487 123.864 120.400 -0.040 0.000 2.237 84 K HA 0.386 4.705 4.320 -0.003 0.000 0.270 84 K C -0.735 175.828 176.600 -0.062 0.000 1.015 84 K CA -0.316 55.943 56.287 -0.046 0.000 0.949 84 K CB 1.142 33.617 32.500 -0.041 0.000 0.976 84 K HN 0.290 nan 8.250 nan 0.000 0.472 85 V N 3.282 123.157 119.914 -0.065 0.000 2.488 85 V HA 0.016 4.134 4.120 -0.003 0.000 0.277 85 V C 1.413 177.458 176.094 -0.082 0.000 1.046 85 V CA 0.012 62.261 62.300 -0.085 0.000 0.986 85 V CB 1.085 32.861 31.823 -0.078 0.000 0.989 85 V HN 0.854 nan 8.190 nan 0.000 0.475 86 E N 4.156 124.295 120.200 -0.102 0.000 2.021 86 E HA 0.008 4.356 4.350 -0.003 0.000 0.189 86 E C 0.621 177.171 176.600 -0.083 0.000 0.980 86 E CA 0.899 57.244 56.400 -0.091 0.000 0.803 86 E CB 0.326 29.958 29.700 -0.114 0.000 0.766 86 E HN 0.601 nan 8.360 nan 0.000 0.449 87 K N 0.437 120.773 120.400 -0.106 0.000 2.318 87 K HA 0.311 4.629 4.320 -0.003 0.000 0.249 87 K C -1.165 175.397 176.600 -0.063 0.000 0.942 87 K CA -0.482 55.760 56.287 -0.075 0.000 0.808 87 K CB 1.994 34.450 32.500 -0.073 0.000 1.189 87 K HN 0.025 nan 8.250 nan 0.000 0.428 88 Q N 2.895 122.676 119.800 -0.031 0.000 2.394 88 Q HA 0.383 4.721 4.340 -0.003 0.000 0.259 88 Q C -0.741 175.274 176.000 0.025 0.000 1.021 88 Q CA -0.260 55.535 55.803 -0.013 0.000 0.805 88 Q CB 1.118 29.842 28.738 -0.022 0.000 1.226 88 Q HN 0.405 nan 8.270 nan 0.000 0.476 89 I N 4.351 124.960 120.570 0.065 0.000 2.371 89 I HA 0.353 4.521 4.170 -0.003 0.000 0.282 89 I C -0.263 175.996 176.117 0.237 0.000 1.031 89 I CA -0.566 60.811 61.300 0.129 0.000 1.180 89 I CB 0.656 38.720 38.000 0.106 0.000 1.336 89 I HN 0.443 nan 8.210 nan 0.000 0.467 90 I N 4.787 125.460 120.570 0.173 0.000 2.428 90 I HA 0.162 4.331 4.170 -0.003 0.000 0.289 90 I C 0.919 177.134 176.117 0.164 0.000 1.019 90 I CA -0.540 60.822 61.300 0.103 0.000 1.351 90 I CB 0.617 38.619 38.000 0.003 0.000 1.412 90 I HN 0.538 nan 8.210 nan 0.000 0.513 91 H N 6.966 125.945 119.070 -0.152 0.000 3.064 91 H HA -0.058 4.496 4.556 -0.003 0.000 0.329 91 H C 0.921 176.168 175.328 -0.135 0.000 1.020 91 H CA 0.543 56.316 56.048 -0.458 0.000 1.402 91 H CB 0.974 30.239 29.762 -0.828 0.000 1.379 91 H HN 0.768 nan 8.280 nan 0.000 0.594 92 E N 2.035 121.976 120.200 -0.432 0.000 2.463 92 E HA -0.084 4.265 4.350 -0.003 0.000 0.201 92 E C 0.320 176.894 176.600 -0.043 0.000 1.045 92 E CA 0.924 57.239 56.400 -0.141 0.000 0.872 92 E CB 0.183 29.812 29.700 -0.118 0.000 0.797 92 E HN 0.303 nan 8.360 nan 0.000 0.538 93 S N 0.014 115.771 115.700 0.094 0.000 2.749 93 S HA 0.030 4.498 4.470 -0.003 0.000 0.246 93 S C -0.500 174.212 174.600 0.186 0.000 1.023 93 S CA -0.684 57.543 58.200 0.045 0.000 1.012 93 S CB -0.142 62.923 63.200 -0.224 0.000 0.942 93 S HN 0.350 nan 8.310 nan 0.000 0.531 94 Y N 4.958 125.325 120.300 0.112 0.000 2.853 94 Y HA 0.033 4.581 4.550 -0.003 0.000 0.365 94 Y C 0.173 176.088 175.900 0.026 0.000 1.310 94 Y CA -0.409 57.726 58.100 0.060 0.000 1.703 94 Y CB -1.203 37.269 38.460 0.019 0.000 1.238 94 Y HN 0.287 nan 8.280 nan 0.000 0.510 95 N N 2.396 120.860 118.700 -0.395 0.000 2.491 95 N HA 0.392 5.130 4.740 -0.003 0.000 0.279 95 N C -0.608 174.469 175.510 -0.722 0.000 1.236 95 N CA -0.830 51.964 53.050 -0.426 0.000 0.982 95 N CB 0.924 39.284 38.487 -0.211 0.000 1.194 95 N HN 0.349 nan 8.380 nan 0.000 0.582 96 S N -0.115 115.305 115.700 -0.467 0.000 2.272 96 S HA 0.412 4.880 4.470 -0.003 0.000 0.207 96 S C 0.385 174.840 174.600 -0.241 0.000 1.336 96 S CA -0.365 57.595 58.200 -0.401 0.000 1.259 96 S CB 0.330 63.356 63.200 -0.290 0.000 1.130 96 S HN 0.571 nan 8.310 nan 0.000 0.444 97 V N 1.447 121.219 119.914 -0.236 0.000 3.930 97 V HA 0.269 4.387 4.120 -0.003 0.000 0.172 97 V C -1.446 174.547 176.094 -0.169 0.000 1.399 97 V CA -0.516 61.684 62.300 -0.167 0.000 1.191 97 V CB -0.982 30.775 31.823 -0.110 0.000 1.204 97 V HN 0.283 nan 8.190 nan 0.000 0.584 98 P HA 0.004 nan 4.420 nan 0.000 0.234 98 P C 0.420 177.601 177.300 -0.198 0.000 1.167 98 P CA 1.198 64.223 63.100 -0.125 0.000 0.763 98 P CB -0.463 31.180 31.700 -0.096 0.000 0.835 99 N N -2.385 116.136 118.700 -0.299 0.000 2.661 99 N HA -0.196 4.542 4.740 -0.003 0.000 0.249 99 N C -0.212 175.210 175.510 -0.146 0.000 1.142 99 N CA -0.146 52.710 53.050 -0.322 0.000 0.727 99 N CB -1.001 37.069 38.487 -0.696 0.000 1.099 99 N HN 0.099 nan 8.380 nan 0.000 0.558 100 L N 0.732 121.840 121.223 -0.192 0.000 2.439 100 L HA 0.147 4.485 4.340 -0.003 0.000 0.269 100 L C 0.645 177.363 176.870 -0.254 0.000 1.179 100 L CA 0.521 55.175 54.840 -0.309 0.000 0.828 100 L CB 0.065 41.856 42.059 -0.447 0.000 1.106 100 L HN 0.390 nan 8.230 nan 0.000 0.467 101 H N 0.395 119.403 119.070 -0.105 0.000 2.826 101 H HA -0.169 4.385 4.556 -0.003 0.000 0.306 101 H C -0.343 174.875 175.328 -0.183 0.000 1.235 101 H CA 0.792 56.669 56.048 -0.285 0.000 1.150 101 H CB -1.462 28.039 29.762 -0.434 0.000 1.409 101 H HN 0.578 nan 8.280 nan 0.000 0.420 102 D N 1.190 121.555 120.400 -0.059 0.000 2.608 102 D HA 0.327 4.965 4.640 -0.003 0.000 0.224 102 D C -0.060 176.105 176.300 -0.225 0.000 1.123 102 D CA 0.057 54.030 54.000 -0.044 0.000 1.030 102 D CB -0.156 40.729 40.800 0.142 0.000 1.093 102 D HN 0.564 nan 8.370 nan 0.000 0.497 103 I N 1.869 122.221 120.570 -0.363 0.000 2.692 103 I HA 0.380 4.548 4.170 -0.003 0.000 0.293 103 I C -1.834 174.147 176.117 -0.227 0.000 1.200 103 I CA -0.859 60.242 61.300 -0.332 0.000 1.036 103 I CB 1.799 39.477 38.000 -0.537 0.000 1.258 103 I HN 0.075 nan 8.210 nan 0.000 0.421 104 M N 7.833 127.388 119.600 -0.075 0.000 2.378 104 M HA 0.525 5.003 4.480 -0.003 0.000 0.289 104 M C -2.089 174.283 176.300 0.121 0.000 1.136 104 M CA -0.585 54.746 55.300 0.051 0.000 0.917 104 M CB 2.215 34.760 32.600 -0.092 0.000 1.669 104 M HN 0.488 nan 8.290 nan 0.000 0.461 105 L N 5.337 126.697 121.223 0.228 0.000 2.276 105 L HA 0.466 4.804 4.340 -0.003 0.000 0.286 105 L C -1.009 175.916 176.870 0.092 0.000 1.061 105 L CA -0.518 54.410 54.840 0.147 0.000 0.807 105 L CB 1.175 43.322 42.059 0.148 0.000 1.177 105 L HN 0.644 nan 8.230 nan 0.000 0.429 106 L N 4.536 125.785 121.223 0.043 0.000 2.257 106 L HA 0.372 4.710 4.340 -0.003 0.000 0.290 106 L C 0.244 177.003 176.870 -0.185 0.000 1.044 106 L CA -0.347 54.463 54.840 -0.049 0.000 0.810 106 L CB 0.800 42.818 42.059 -0.069 0.000 1.193 106 L HN 0.534 nan 8.230 nan 0.000 0.425 107 K N 4.807 125.018 120.400 -0.315 0.000 2.316 107 K HA 0.385 4.703 4.320 -0.003 0.000 0.289 107 K C -0.414 175.948 176.600 -0.396 0.000 1.070 107 K CA -0.524 55.360 56.287 -0.671 0.000 0.928 107 K CB 0.632 32.743 32.500 -0.647 0.000 1.039 107 K HN 0.533 nan 8.250 nan 0.000 0.480 108 L N 3.645 124.635 121.223 -0.388 0.000 2.452 108 L HA 0.038 4.376 4.340 -0.003 0.000 0.267 108 L C 1.838 178.599 176.870 -0.181 0.000 1.188 108 L CA -0.091 54.620 54.840 -0.215 0.000 0.821 108 L CB 0.573 42.540 42.059 -0.153 0.000 1.102 108 L HN 0.805 nan 8.230 nan 0.000 0.470 109 E N 1.405 121.534 120.200 -0.119 0.000 2.058 109 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 109 E C 0.110 176.664 176.600 -0.076 0.000 0.997 109 E CA 1.555 57.902 56.400 -0.088 0.000 0.801 109 E CB 0.290 29.952 29.700 -0.064 0.000 0.746 109 E HN 0.493 nan 8.360 nan 0.000 0.450 110 K N 0.130 120.490 120.400 -0.067 0.000 2.238 110 K HA 0.324 4.642 4.320 -0.003 0.000 0.239 110 K C -0.647 175.922 176.600 -0.051 0.000 0.987 110 K CA -0.643 55.615 56.287 -0.049 0.000 0.857 110 K CB 1.702 34.183 32.500 -0.032 0.000 1.154 110 K HN -0.189 nan 8.250 nan 0.000 0.439 111 K N 0.852 121.234 120.400 -0.031 0.000 2.218 111 K HA 0.208 4.526 4.320 -0.003 0.000 0.276 111 K C -0.268 176.330 176.600 -0.003 0.000 1.022 111 K CA -0.581 55.698 56.287 -0.012 0.000 0.946 111 K CB 1.013 33.516 32.500 0.005 0.000 1.000 111 K HN 0.171 nan 8.250 nan 0.000 0.468 112 V N 2.123 122.043 119.914 0.009 0.000 2.963 112 V HA -0.046 4.072 4.120 -0.003 0.000 0.306 112 V C 0.499 176.606 176.094 0.021 0.000 1.077 112 V CA -0.051 62.260 62.300 0.018 0.000 1.124 112 V CB 0.997 32.841 31.823 0.035 0.000 0.987 112 V HN 0.767 nan 8.190 nan 0.000 0.487 113 E N 3.526 123.737 120.200 0.019 0.000 2.130 113 E HA 0.312 4.660 4.350 -0.003 0.000 0.284 113 E C -0.918 175.699 176.600 0.028 0.000 1.018 113 E CA -0.590 55.822 56.400 0.020 0.000 0.817 113 E CB 0.658 30.365 29.700 0.011 0.000 1.078 113 E HN 0.562 nan 8.360 nan 0.000 0.396 114 L N 5.342 126.584 121.223 0.032 0.000 2.369 114 L HA 0.220 4.558 4.340 -0.003 0.000 0.279 114 L C 0.616 177.504 176.870 0.031 0.000 1.108 114 L CA -0.122 54.742 54.840 0.040 0.000 0.852 114 L CB 0.253 42.339 42.059 0.045 0.000 1.169 114 L HN 0.660 nan 8.230 nan 0.000 0.452 115 T N -0.340 114.233 114.554 0.031 0.000 2.888 115 T HA 0.475 4.823 4.350 -0.003 0.000 0.288 115 T C -2.055 172.658 174.700 0.022 0.000 1.063 115 T CA -1.834 60.277 62.100 0.018 0.000 1.010 115 T CB 1.838 70.710 68.868 0.006 0.000 1.214 115 T HN 0.180 nan 8.240 nan 0.000 0.533 116 P HA -0.112 nan 4.420 nan 0.000 0.218 116 P C 1.272 178.582 177.300 0.017 0.000 1.152 116 P CA 1.881 64.987 63.100 0.009 0.000 0.857 116 P CB -0.337 31.359 31.700 -0.006 0.000 0.787 117 A N -1.743 121.079 122.820 0.003 0.000 2.195 117 A HA 0.223 4.541 4.320 -0.003 0.000 0.210 117 A C 0.712 178.339 177.584 0.072 0.000 1.165 117 A CA 0.384 52.440 52.037 0.031 0.000 0.806 117 A CB 0.215 19.183 19.000 -0.053 0.000 0.847 117 A HN 0.087 nan 8.150 nan 0.000 0.482 118 V N 1.557 121.508 119.914 0.061 0.000 2.419 118 V HA 0.473 4.591 4.120 -0.003 0.000 0.287 118 V C -0.852 175.295 176.094 0.089 0.000 1.017 118 V CA -0.741 61.609 62.300 0.083 0.000 0.844 118 V CB 1.106 32.972 31.823 0.071 0.000 1.011 118 V HN 0.479 nan 8.190 nan 0.000 0.429 119 N N 1.615 120.388 118.700 0.122 0.000 3.106 119 N HA 0.543 5.281 4.740 -0.003 0.000 0.253 119 N C -1.068 174.560 175.510 0.196 0.000 1.506 119 N CA -0.273 52.858 53.050 0.134 0.000 0.876 119 N CB 2.601 41.158 38.487 0.116 0.000 1.452 119 N HN 0.478 nan 8.380 nan 0.000 0.542 120 V N -0.968 119.048 119.914 0.170 0.000 2.863 120 V HA 0.698 4.816 4.120 -0.003 0.000 0.307 120 V C -0.039 176.150 176.094 0.159 0.000 1.061 120 V CA -0.553 61.854 62.300 0.177 0.000 1.024 120 V CB 1.425 33.322 31.823 0.123 0.000 1.049 120 V HN 0.306 nan 8.190 nan 0.000 0.471 121 V N 5.102 125.083 119.914 0.112 0.000 2.483 121 V HA 0.628 4.746 4.120 -0.003 0.000 0.295 121 V C -2.151 173.923 176.094 -0.034 0.000 1.035 121 V CA -2.090 60.151 62.300 -0.098 0.000 0.896 121 V CB 1.635 33.154 31.823 -0.507 0.000 0.986 121 V HN 1.096 nan 8.190 nan 0.000 0.447 122 P HA 0.194 nan 4.420 nan 0.000 0.267 122 P C -0.856 176.409 177.300 -0.058 0.000 1.200 122 P CA 0.155 63.228 63.100 -0.046 0.000 0.772 122 P CB 0.394 32.060 31.700 -0.056 0.000 0.855 123 L N 3.806 125.012 121.223 -0.027 0.000 2.334 123 L HA 0.459 4.797 4.340 -0.003 0.000 0.275 123 L C -1.842 174.980 176.870 -0.079 0.000 1.036 123 L CA -2.359 52.460 54.840 -0.034 0.000 0.807 123 L CB 0.929 43.007 42.059 0.032 0.000 1.231 123 L HN 0.234 nan 8.230 nan 0.000 0.438 124 P HA 0.030 nan 4.420 nan 0.000 0.272 124 P C -0.548 176.739 177.300 -0.021 0.000 1.254 124 P CA -0.405 62.618 63.100 -0.128 0.000 0.795 124 P CB 0.606 32.208 31.700 -0.163 0.000 1.022 125 S N 0.282 115.990 115.700 0.015 0.000 2.610 125 S HA 0.325 4.793 4.470 -0.003 0.000 0.273 125 S C -1.645 172.991 174.600 0.059 0.000 1.274 125 S CA -1.600 56.621 58.200 0.035 0.000 1.023 125 S CB 0.073 63.294 63.200 0.036 0.000 0.962 125 S HN 0.185 nan 8.310 nan 0.000 0.523 126 P HA 0.005 nan 4.420 nan 0.000 0.223 126 P C 0.683 178.033 177.300 0.084 0.000 1.144 126 P CA 0.842 63.986 63.100 0.073 0.000 0.783 126 P CB -0.101 31.635 31.700 0.061 0.000 0.771 127 S N -1.250 114.495 115.700 0.076 0.000 2.548 127 S HA 0.037 4.505 4.470 -0.003 0.000 0.215 127 S C 0.388 175.055 174.600 0.112 0.000 0.976 127 S CA 0.122 58.368 58.200 0.077 0.000 0.908 127 S CB -0.415 62.813 63.200 0.048 0.000 0.781 127 S HN 0.155 nan 8.310 nan 0.000 0.519 128 D N 1.874 122.353 120.400 0.132 0.000 2.453 128 D HA 0.294 4.932 4.640 -0.003 0.000 0.223 128 D C -0.593 175.847 176.300 0.233 0.000 1.183 128 D CA -0.120 53.980 54.000 0.167 0.000 0.933 128 D CB -0.265 40.653 40.800 0.198 0.000 1.038 128 D HN 0.204 nan 8.370 nan 0.000 0.513 129 F N 1.496 121.431 119.950 -0.025 0.000 2.418 129 F HA 0.228 4.753 4.527 -0.003 0.000 0.341 129 F C 0.971 176.613 175.800 -0.262 0.000 1.120 129 F CA -0.835 57.107 58.000 -0.096 0.000 1.232 129 F CB 0.643 39.596 39.000 -0.079 0.000 1.175 129 F HN 0.172 nan 8.300 nan 0.000 0.569 130 I N 1.857 122.166 120.570 -0.434 0.000 2.353 130 I HA 0.319 4.487 4.170 -0.003 0.000 0.293 130 I C -0.460 175.553 176.117 -0.173 0.000 0.992 130 I CA -0.792 60.214 61.300 -0.490 0.000 1.268 130 I CB 0.801 38.427 38.000 -0.624 0.000 1.387 130 I HN 0.509 nan 8.210 nan 0.000 0.478 131 H N 4.875 123.945 119.070 -0.001 0.000 2.771 131 H HA 0.194 4.749 4.556 -0.003 0.000 0.364 131 H C -2.153 173.187 175.328 0.021 0.000 1.133 131 H CA -1.379 54.711 56.048 0.071 0.000 1.423 131 H CB -0.098 29.683 29.762 0.031 0.000 1.425 131 H HN 0.454 nan 8.280 nan 0.000 0.606 132 P HA -0.005 nan 4.420 nan 0.000 0.264 132 P C 0.884 178.224 177.300 0.066 0.000 1.193 132 P CA 0.883 64.050 63.100 0.112 0.000 0.763 132 P CB 0.621 32.385 31.700 0.108 0.000 0.810 133 G N 1.603 110.414 108.800 0.018 0.000 2.176 133 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.232 133 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.232 133 G C 0.363 175.262 174.900 -0.002 0.000 0.986 133 G CA -0.049 45.048 45.100 -0.004 0.000 0.643 133 G HN 0.853 nan 8.290 nan 0.000 0.522 134 A N 1.067 123.893 122.820 0.009 0.000 2.425 134 A HA 0.699 5.017 4.320 -0.003 0.000 0.249 134 A C 0.709 178.253 177.584 -0.067 0.000 1.084 134 A CA 0.335 52.364 52.037 -0.013 0.000 0.781 134 A CB 0.183 19.159 19.000 -0.041 0.000 1.019 134 A HN 0.485 nan 8.150 nan 0.000 0.490 135 M N 1.915 121.480 119.600 -0.059 0.000 2.113 135 M HA 0.306 4.785 4.480 -0.003 0.000 0.352 135 M C -0.983 175.250 176.300 -0.112 0.000 1.170 135 M CA 0.031 55.264 55.300 -0.112 0.000 1.053 135 M CB 0.685 33.215 32.600 -0.117 0.000 1.601 135 M HN 0.696 nan 8.290 nan 0.000 0.459 136 c N 2.389 120.859 118.600 -0.217 0.000 2.848 136 c HA 0.714 5.282 4.570 -0.003 0.000 0.317 136 c C -1.145 172.772 174.090 -0.288 0.000 1.260 136 c CA -0.802 55.435 56.329 -0.154 0.000 1.656 136 c CB 1.782 44.199 42.510 -0.154 0.000 2.174 136 c HN 0.899 nan 8.230 nan 0.000 0.479 137 W N 0.825 122.105 121.300 -0.034 0.000 2.702 137 W HA 0.641 5.299 4.660 -0.003 0.000 0.331 137 W C -0.175 176.355 176.519 0.018 0.000 1.049 137 W CA -0.197 57.145 57.345 -0.005 0.000 1.230 137 W CB 1.378 30.845 29.460 0.011 0.000 1.408 137 W HN 0.869 nan 8.180 nan 0.000 0.492 138 A N 2.107 125.061 122.820 0.224 0.000 2.331 138 A HA 0.965 5.284 4.320 -0.003 0.000 0.320 138 A C -0.955 176.747 177.584 0.198 0.000 1.138 138 A CA -0.619 51.550 52.037 0.220 0.000 0.790 138 A CB 0.893 20.058 19.000 0.274 0.000 1.206 138 A HN 0.788 nan 8.150 nan 0.000 0.470 139 A N 1.297 124.210 122.820 0.155 0.000 2.423 139 A HA 1.024 5.343 4.320 -0.003 0.000 0.304 139 A C 0.078 177.667 177.584 0.008 0.000 1.104 139 A CA -0.135 51.937 52.037 0.059 0.000 0.757 139 A CB 1.775 20.773 19.000 -0.003 0.000 1.313 139 A HN 2.406 nan 8.150 nan 0.000 0.423 140 G N -1.110 107.620 108.800 -0.117 0.000 2.441 140 G HA2 0.441 4.399 3.960 -0.003 0.000 0.294 140 G HA3 0.441 4.399 3.960 -0.003 0.000 0.294 140 G C -0.912 173.886 174.900 -0.171 0.000 1.393 140 G CA -0.441 44.621 45.100 -0.064 0.000 0.796 140 G HN 0.698 nan 8.290 nan 0.000 0.494 141 W N 0.923 122.263 121.300 0.066 0.000 2.966 141 W HA 0.368 5.027 4.660 -0.002 0.000 0.406 141 W C 0.972 177.507 176.519 0.027 0.000 1.027 141 W CA -0.075 57.307 57.345 0.062 0.000 1.930 141 W CB 1.112 30.662 29.460 0.149 0.000 1.144 141 W HN 0.791 nan 8.180 nan 0.000 0.626 142 G N 1.385 110.301 108.800 0.193 0.000 2.535 142 G HA2 0.182 4.140 3.960 -0.003 0.000 0.282 142 G HA3 0.182 4.140 3.960 -0.003 0.000 0.282 142 G C -0.013 174.951 174.900 0.107 0.000 1.350 142 G CA -0.601 44.570 45.100 0.117 0.000 1.039 142 G HN -0.136 nan 8.290 nan 0.000 0.509 143 K N -0.508 119.957 120.400 0.108 0.000 2.485 143 K HA 0.088 4.406 4.320 -0.003 0.000 0.277 143 K C 1.291 178.012 176.600 0.201 0.000 0.990 143 K CA 0.796 57.180 56.287 0.163 0.000 0.994 143 K CB 0.595 33.262 32.500 0.278 0.000 0.906 143 K HN 0.576 nan 8.250 nan 0.000 0.488 144 T N -1.203 113.426 114.554 0.125 0.000 3.122 144 T HA 0.266 4.614 4.350 -0.003 0.000 0.250 144 T C 0.573 175.307 174.700 0.057 0.000 1.067 144 T CA -0.148 62.001 62.100 0.082 0.000 0.966 144 T CB 0.310 69.206 68.868 0.047 0.000 1.002 144 T HN 0.641 nan 8.240 nan 0.000 0.542 145 G N -0.242 108.609 108.800 0.085 0.000 2.523 145 G HA2 0.421 4.379 3.960 -0.003 0.000 0.291 145 G HA3 0.421 4.379 3.960 -0.003 0.000 0.291 145 G C 0.182 175.107 174.900 0.043 0.000 1.450 145 G CA -0.215 44.887 45.100 0.003 0.000 0.790 145 G HN -0.045 nan 8.290 nan 0.000 0.496 146 V N 0.487 120.346 119.914 -0.092 0.000 2.392 146 V HA -0.102 4.016 4.120 -0.003 0.000 0.249 146 V C 2.215 178.420 176.094 0.185 0.000 1.059 146 V CA 1.682 63.981 62.300 -0.002 0.000 1.051 146 V CB -0.466 31.296 31.823 -0.103 0.000 0.658 146 V HN 0.638 nan 8.190 nan 0.000 0.455 147 R N -0.321 120.236 120.500 0.095 0.000 2.509 147 R HA 0.289 4.627 4.340 -0.003 0.000 0.300 147 R C -0.373 175.968 176.300 0.070 0.000 0.985 147 R CA -0.039 56.110 56.100 0.081 0.000 1.092 147 R CB 0.303 30.631 30.300 0.046 0.000 1.237 147 R HN 0.516 nan 8.270 nan 0.000 0.546 148 D N 2.024 122.474 120.400 0.083 0.000 2.228 148 D HA 0.328 4.966 4.640 -0.003 0.000 0.247 148 D C -2.370 173.967 176.300 0.062 0.000 0.995 148 D CA -1.568 52.467 54.000 0.058 0.000 0.903 148 D CB 2.549 43.378 40.800 0.048 0.000 1.205 148 D HN -0.165 nan 8.370 nan 0.000 0.459 149 P HA 0.050 nan 4.420 nan 0.000 0.274 149 P C 0.282 177.563 177.300 -0.031 0.000 1.256 149 P CA -0.293 62.798 63.100 -0.014 0.000 0.795 149 P CB 0.203 31.873 31.700 -0.051 0.000 1.038 153 Y N 2.382 122.777 120.300 0.158 0.000 2.457 153 Y HA 0.147 4.696 4.550 -0.003 0.000 0.292 153 Y C 1.771 177.796 175.900 0.208 0.000 1.125 153 Y CA 1.202 59.393 58.100 0.151 0.000 1.254 153 Y CB -0.010 38.485 38.460 0.057 0.000 1.012 153 Y HN 0.735 nan 8.280 nan 0.000 0.555 154 T N -2.204 112.486 114.554 0.226 0.000 2.863 154 T HA 0.464 4.812 4.350 -0.003 0.000 0.285 154 T C -0.649 173.846 174.700 -0.341 0.000 1.009 154 T CA -1.037 60.986 62.100 -0.127 0.000 0.989 154 T CB 1.931 70.637 68.868 -0.270 0.000 1.004 154 T HN -0.051 nan 8.240 nan 0.000 0.455 155 L N 2.691 123.464 121.223 -0.749 0.000 2.540 155 L HA 0.335 4.673 4.340 -0.003 0.000 0.276 155 L C 0.331 176.980 176.870 -0.369 0.000 1.212 155 L CA 0.694 54.972 54.840 -0.936 0.000 0.893 155 L CB -0.128 41.353 42.059 -0.963 0.000 1.138 155 L HN 0.682 nan 8.230 nan 0.000 0.491 156 R N 4.131 124.442 120.500 -0.315 0.000 2.854 156 R HA 0.664 5.002 4.340 -0.003 0.000 0.271 156 R C -1.096 175.169 176.300 -0.059 0.000 0.996 156 R CA -0.863 55.172 56.100 -0.109 0.000 0.961 156 R CB 2.031 32.304 30.300 -0.045 0.000 1.182 156 R HN 0.770 nan 8.270 nan 0.000 0.479 157 E N 0.028 120.257 120.200 0.048 0.000 2.390 157 E HA 0.568 4.916 4.350 -0.003 0.000 0.277 157 E C -1.710 175.038 176.600 0.246 0.000 0.939 157 E CA -0.946 55.551 56.400 0.162 0.000 0.769 157 E CB 2.518 32.338 29.700 0.199 0.000 1.251 157 E HN 0.222 nan 8.360 nan 0.000 0.450 158 V N 0.836 120.895 119.914 0.241 0.000 2.932 158 V HA 0.320 4.438 4.120 -0.003 0.000 0.307 158 V C -1.425 174.479 176.094 -0.317 0.000 1.147 158 V CA -0.591 61.735 62.300 0.043 0.000 0.951 158 V CB 1.992 33.822 31.823 0.010 0.000 1.031 158 V HN 0.849 nan 8.190 nan 0.000 0.426 159 E N 5.004 124.707 120.200 -0.829 0.000 2.167 159 E HA 0.582 4.930 4.350 -0.003 0.000 0.284 159 E C -1.455 174.808 176.600 -0.563 0.000 1.016 159 E CA -0.352 55.333 56.400 -1.191 0.000 0.817 159 E CB 1.047 29.858 29.700 -1.482 0.000 1.080 159 E HN 0.577 nan 8.360 nan 0.000 0.397 160 L N 3.422 124.363 121.223 -0.470 0.000 2.370 160 L HA 0.562 4.900 4.340 -0.003 0.000 0.266 160 L C -0.407 176.302 176.870 -0.269 0.000 1.002 160 L CA -1.209 53.456 54.840 -0.291 0.000 0.818 160 L CB 1.934 43.847 42.059 -0.244 0.000 1.325 160 L HN 0.376 nan 8.230 nan 0.000 0.418 161 R N 2.295 122.672 120.500 -0.205 0.000 2.343 161 R HA 0.503 4.841 4.340 -0.003 0.000 0.320 161 R C -1.119 175.089 176.300 -0.153 0.000 0.956 161 R CA -0.497 55.505 56.100 -0.163 0.000 0.836 161 R CB 0.680 30.904 30.300 -0.126 0.000 1.151 161 R HN 0.333 nan 8.270 nan 0.000 0.450 162 I N 5.366 125.849 120.570 -0.145 0.000 2.533 162 I HA 0.160 4.329 4.170 -0.003 0.000 0.284 162 I C 0.404 176.483 176.117 -0.063 0.000 1.109 162 I CA -0.034 61.188 61.300 -0.129 0.000 1.412 162 I CB 0.343 38.263 38.000 -0.134 0.000 1.396 162 I HN 0.563 nan 8.210 nan 0.000 0.543 163 M N 4.071 123.642 119.600 -0.048 0.000 2.444 163 M HA 0.252 4.730 4.480 -0.003 0.000 0.319 163 M C 0.141 176.466 176.300 0.042 0.000 1.183 163 M CA -0.753 54.535 55.300 -0.020 0.000 1.032 163 M CB 0.871 33.441 32.600 -0.051 0.000 1.569 163 M HN 0.436 nan 8.290 nan 0.000 0.468 164 D N 1.380 121.795 120.400 0.026 0.000 2.382 164 D HA -0.016 4.622 4.640 -0.003 0.000 0.245 164 D C 0.942 177.244 176.300 0.004 0.000 1.120 164 D CA 0.347 54.366 54.000 0.032 0.000 0.890 164 D CB 0.968 41.759 40.800 -0.014 0.000 1.201 164 D HN 0.717 nan 8.370 nan 0.000 0.433 165 E N 2.752 122.950 120.200 -0.003 0.000 2.164 165 E HA -0.311 4.038 4.350 -0.003 0.000 0.206 165 E C 1.353 177.918 176.600 -0.059 0.000 1.032 165 E CA 1.702 58.118 56.400 0.026 0.000 0.832 165 E CB 0.158 29.721 29.700 -0.228 0.000 0.742 165 E HN 0.443 nan 8.360 nan 0.000 0.460 166 K N -0.469 119.898 120.400 -0.056 0.000 2.218 166 K HA -0.160 4.158 4.320 -0.003 0.000 0.205 166 K C 1.943 178.512 176.600 -0.050 0.000 1.046 166 K CA 0.994 57.258 56.287 -0.038 0.000 0.933 166 K CB -0.111 32.367 32.500 -0.037 0.000 0.728 166 K HN 0.196 nan 8.250 nan 0.000 0.454 167 A N -0.035 122.737 122.820 -0.080 0.000 2.119 167 A HA -0.061 4.257 4.320 -0.003 0.000 0.216 167 A C 1.714 179.248 177.584 -0.084 0.000 1.152 167 A CA 0.772 52.764 52.037 -0.075 0.000 0.708 167 A CB -0.086 18.871 19.000 -0.071 0.000 0.805 167 A HN 0.404 nan 8.150 nan 0.000 0.460 168 c N -1.769 116.732 118.600 -0.166 0.000 3.642 168 c HA 0.272 4.840 4.570 -0.003 0.000 0.305 168 c C 0.879 175.020 174.090 0.085 0.000 1.492 168 c CA -0.187 56.091 56.329 -0.085 0.000 1.809 168 c CB -0.206 42.052 42.510 -0.420 0.000 2.639 168 c HN 0.230 nan 8.230 nan 0.000 0.672 169 V N 1.901 121.853 119.914 0.062 0.000 2.847 169 V HA 0.102 4.220 4.120 -0.003 0.000 0.364 169 V C 1.557 177.712 176.094 0.102 0.000 1.374 169 V CA 0.268 62.673 62.300 0.176 0.000 1.542 169 V CB -1.268 30.673 31.823 0.198 0.000 1.471 169 V HN 0.512 nan 8.190 nan 0.000 0.557 170 R N 0.564 121.034 120.500 -0.051 0.000 2.724 170 R HA -0.280 4.058 4.340 -0.003 0.000 0.397 170 R C 1.334 177.655 176.300 0.035 0.000 0.893 170 R CA 3.053 59.062 56.100 -0.152 0.000 0.277 170 R CB -1.437 28.838 30.300 -0.042 0.000 0.596 170 R HN 0.866 nan 8.270 nan 0.000 0.234 171 Y N -4.306 116.055 120.300 0.102 0.000 2.986 171 Y HA 0.703 5.251 4.550 -0.003 0.000 0.266 171 Y C 1.389 177.454 175.900 0.275 0.000 1.419 171 Y CA -1.400 56.804 58.100 0.173 0.000 1.147 171 Y CB -0.826 37.760 38.460 0.210 0.000 1.106 171 Y HN 0.694 nan 8.280 nan 0.000 0.678 172 Y N 0.043 120.523 120.300 0.300 0.000 2.624 172 Y HA -0.076 4.472 4.550 -0.003 0.000 0.297 172 Y C -0.620 175.368 175.900 0.147 0.000 1.232 172 Y CA 0.159 58.343 58.100 0.141 0.000 1.032 172 Y CB -0.766 37.798 38.460 0.174 0.000 3.340 172 Y HN 0.721 nan 8.280 nan 0.000 0.327 173 E N 0.049 120.049 120.200 -0.333 0.000 3.231 173 E HA -0.014 4.335 4.350 -0.003 0.000 0.243 173 E C -1.209 175.047 176.600 -0.574 0.000 1.208 173 E CA 0.428 56.638 56.400 -0.317 0.000 0.544 173 E CB -1.027 28.671 29.700 -0.003 0.000 0.905 173 E HN 0.520 nan 8.360 nan 0.000 0.535 174 Y N 4.083 123.978 120.300 -0.675 0.000 2.333 174 Y HA -0.100 4.449 4.550 -0.003 0.000 0.290 174 Y C 1.625 177.406 175.900 -0.198 0.000 1.144 174 Y CA 1.600 59.429 58.100 -0.450 0.000 1.228 174 Y CB 0.369 38.799 38.460 -0.050 0.000 0.985 174 Y HN 0.296 nan 8.280 nan 0.000 0.542 175 K N -0.340 119.880 120.400 -0.300 0.000 2.155 175 K HA -0.029 4.290 4.320 -0.003 0.000 0.203 175 K C 0.069 176.308 176.600 -0.601 0.000 1.052 175 K CA 0.784 56.764 56.287 -0.511 0.000 0.948 175 K CB -0.394 31.553 32.500 -0.922 0.000 0.728 175 K HN 0.167 nan 8.250 nan 0.000 0.448 181 V N 0.437 120.427 119.914 0.127 0.000 2.547 181 V HA 0.481 4.599 4.120 -0.003 0.000 0.299 181 V C -0.255 175.938 176.094 0.165 0.000 1.040 181 V CA -0.725 61.628 62.300 0.089 0.000 0.913 181 V CB 1.740 33.520 31.823 -0.070 0.000 0.992 181 V HN 0.881 nan 8.190 nan 0.000 0.449 182 c N 4.231 122.882 118.600 0.085 0.000 2.369 182 c HA 0.653 5.221 4.570 -0.003 0.000 0.358 182 c C 0.205 174.240 174.090 -0.092 0.000 1.274 182 c CA -0.320 55.963 56.329 -0.077 0.000 1.935 182 c CB 0.410 42.826 42.510 -0.157 0.000 2.431 182 c HN 0.680 nan 8.230 nan 0.000 0.545 183 V N 4.867 124.730 119.914 -0.085 0.000 2.419 183 V HA 0.387 4.505 4.120 -0.003 0.000 0.287 183 V C 0.055 176.102 176.094 -0.078 0.000 1.017 183 V CA -0.302 61.892 62.300 -0.177 0.000 0.844 183 V CB 1.530 33.038 31.823 -0.525 0.000 1.011 183 V HN 0.956 nan 8.190 nan 0.000 0.429 184 S N 5.070 120.731 115.700 -0.064 0.000 2.554 184 S HA 0.549 5.017 4.470 -0.003 0.000 0.278 184 S C -1.727 172.847 174.600 -0.044 0.000 1.242 184 S CA -1.476 56.692 58.200 -0.053 0.000 1.051 184 S CB 1.668 64.834 63.200 -0.056 0.000 0.986 184 S HN 0.520 nan 8.310 nan 0.000 0.502 185 P HA 0.107 nan 4.420 nan 0.000 0.247 185 P C 0.855 178.133 177.300 -0.035 0.000 1.225 185 P CA 0.434 63.513 63.100 -0.035 0.000 0.768 185 P CB -0.228 31.453 31.700 -0.033 0.000 1.020 186 T N -1.508 113.023 114.554 -0.038 0.000 3.043 186 T HA 0.044 4.392 4.350 -0.003 0.000 0.263 186 T C 0.887 175.564 174.700 -0.038 0.000 1.094 186 T CA 1.394 63.472 62.100 -0.036 0.000 1.127 186 T CB 0.124 68.969 68.868 -0.038 0.000 0.905 186 T HN 0.293 nan 8.240 nan 0.000 0.490 187 T N -0.480 114.049 114.554 -0.042 0.000 2.538 187 T HA 0.571 4.919 4.350 -0.003 0.000 0.216 187 T C -1.132 173.541 174.700 -0.044 0.000 0.763 187 T CA -1.038 61.036 62.100 -0.044 0.000 1.313 187 T CB 1.071 69.908 68.868 -0.052 0.000 1.592 187 T HN 0.121 nan 8.240 nan 0.000 0.466 188 R N 0.029 120.501 120.500 -0.046 0.000 1.055 188 R HA 0.281 4.619 4.340 -0.003 0.000 0.428 188 R C -1.175 175.114 176.300 -0.018 0.000 1.347 188 R CA 0.322 56.398 56.100 -0.039 0.000 1.016 188 R CB -1.625 28.639 30.300 -0.061 0.000 3.135 188 R HN 1.283 nan 8.270 nan 0.000 0.511 189 A N 1.465 124.290 122.820 0.009 0.000 2.589 189 A HA 0.815 5.134 4.320 -0.003 0.000 0.296 189 A C -1.054 176.595 177.584 0.109 0.000 1.062 189 A CA -0.101 51.970 52.037 0.057 0.000 0.686 189 A CB 1.878 20.883 19.000 0.009 0.000 1.282 189 A HN 1.107 nan 8.150 nan 0.000 0.404 190 A N 0.971 123.892 122.820 0.170 0.000 2.331 190 A HA 0.739 5.058 4.320 -0.003 0.000 0.283 190 A C -0.524 177.215 177.584 0.257 0.000 1.142 190 A CA -0.004 52.140 52.037 0.179 0.000 0.812 190 A CB 0.081 19.159 19.000 0.130 0.000 1.074 190 A HN 1.480 nan 8.150 nan 0.000 0.497 191 F N 1.131 121.100 119.950 0.032 0.000 2.979 191 F HA 0.600 5.125 4.527 -0.003 0.000 0.370 191 F C 0.322 176.146 175.800 0.040 0.000 1.320 191 F CA -1.622 56.397 58.000 0.032 0.000 1.095 191 F CB 0.788 39.807 39.000 0.032 0.000 1.553 191 F HN 0.500 nan 8.300 nan 0.000 0.493 192 M N 1.428 120.622 119.600 -0.676 0.000 2.356 192 M HA 0.264 4.742 4.480 -0.003 0.000 0.348 192 M C 0.834 177.031 176.300 -0.172 0.000 1.595 192 M CA 1.424 56.432 55.300 -0.486 0.000 1.095 192 M CB -0.527 31.663 32.600 -0.683 0.000 1.963 192 M HN 0.819 nan 8.290 nan 0.000 0.459 193 G N 2.088 110.841 108.800 -0.078 0.000 2.232 193 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.226 193 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.226 193 G C 0.448 175.372 174.900 0.041 0.000 0.996 193 G CA -0.026 45.066 45.100 -0.013 0.000 0.626 193 G HN 0.688 nan 8.290 nan 0.000 0.509 194 D N 1.033 121.462 120.400 0.049 0.000 2.354 194 D HA 0.183 4.821 4.640 -0.003 0.000 0.209 194 D C 1.249 177.577 176.300 0.046 0.000 1.015 194 D CA 0.631 54.679 54.000 0.080 0.000 0.867 194 D CB 0.165 41.015 40.800 0.085 0.000 0.933 194 D HN 0.351 nan 8.370 nan 0.000 0.520 195 S N -0.296 115.418 115.700 0.023 0.000 2.593 195 S HA 0.258 4.727 4.470 -0.003 0.000 0.300 195 S C 1.539 176.115 174.600 -0.041 0.000 1.267 195 S CA 0.842 59.045 58.200 0.006 0.000 1.065 195 S CB 0.825 64.063 63.200 0.062 0.000 0.807 195 S HN 0.481 nan 8.310 nan 0.000 0.499 196 G N 2.296 111.079 108.800 -0.029 0.000 2.199 196 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.254 196 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.254 196 G C 0.392 175.414 174.900 0.204 0.000 0.982 196 G CA -0.125 44.985 45.100 0.015 0.000 0.632 196 G HN 1.132 nan 8.290 nan 0.000 0.529 197 G N 0.609 109.532 108.800 0.205 0.000 2.539 197 G HA2 0.591 4.549 3.960 -0.003 0.000 0.258 197 G HA3 0.591 4.549 3.960 -0.003 0.000 0.258 197 G C -1.884 173.180 174.900 0.274 0.000 1.202 197 G CA -0.414 44.863 45.100 0.296 0.000 0.851 197 G HN 0.273 nan 8.290 nan 0.000 0.556 198 P HA 0.199 nan 4.420 nan 0.000 0.275 198 P C -0.681 176.628 177.300 0.015 0.000 1.228 198 P CA -0.580 62.307 63.100 -0.355 0.000 0.786 198 P CB 1.389 32.693 31.700 -0.660 0.000 0.927 199 L N 3.967 125.209 121.223 0.033 0.000 2.277 199 L HA 0.351 4.689 4.340 -0.003 0.000 0.284 199 L C -0.867 175.983 176.870 -0.033 0.000 1.028 199 L CA -0.383 54.491 54.840 0.057 0.000 0.835 199 L CB -0.018 42.036 42.059 -0.008 0.000 1.215 199 L HN 0.188 nan 8.230 nan 0.000 0.425 200 L N 5.508 126.736 121.223 0.007 0.000 2.261 200 L HA 0.457 4.795 4.340 -0.003 0.000 0.289 200 L C -0.350 176.565 176.870 0.075 0.000 1.059 200 L CA -0.037 54.808 54.840 0.008 0.000 0.816 200 L CB 0.716 42.810 42.059 0.059 0.000 1.191 200 L HN 0.660 nan 8.230 nan 0.000 0.431 205 G N -1.464 107.354 108.800 0.029 0.000 2.241 205 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.244 205 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.244 205 G C 0.427 175.277 174.900 -0.083 0.000 0.998 205 G CA 0.540 45.630 45.100 -0.016 0.000 0.621 205 G HN 1.482 nan 8.290 nan 0.000 0.519 210 H N 1.308 120.328 119.070 -0.083 0.000 2.547 210 H HA 0.274 4.828 4.556 -0.003 0.000 0.272 210 H C 1.137 176.466 175.328 0.002 0.000 0.971 210 H CA 1.539 57.556 56.048 -0.050 0.000 1.245 210 H CB 1.300 30.998 29.762 -0.106 0.000 1.440 210 H HN 0.845 nan 8.280 nan 0.000 0.540 211 G N 0.167 109.053 108.800 0.142 0.000 2.672 211 G HA2 0.577 4.535 3.960 -0.003 0.000 0.292 211 G HA3 0.577 4.535 3.960 -0.003 0.000 0.292 211 G C -1.205 173.899 174.900 0.340 0.000 1.375 211 G CA -0.560 44.694 45.100 0.257 0.000 0.890 211 G HN 0.052 nan 8.290 nan 0.000 0.476 212 I N 0.638 121.448 120.570 0.400 0.000 2.533 212 I HA 0.255 4.423 4.170 -0.003 0.000 0.290 212 I C -0.110 176.031 176.117 0.040 0.000 1.056 212 I CA -1.162 60.329 61.300 0.318 0.000 1.057 212 I CB 2.388 40.553 38.000 0.275 0.000 1.240 212 I HN 0.137 nan 8.210 nan 0.000 0.423 213 V N 4.723 124.497 119.914 -0.234 0.000 2.475 213 V HA -0.042 4.077 4.120 -0.003 0.000 0.292 213 V C 0.905 176.841 176.094 -0.263 0.000 1.003 213 V CA 0.752 62.629 62.300 -0.705 0.000 1.120 213 V CB 0.603 32.175 31.823 -0.418 0.000 0.937 213 V HN 0.993 nan 8.190 nan 0.000 0.476 214 S N 4.052 119.603 115.700 -0.247 0.000 2.998 214 S HA 0.334 4.802 4.470 -0.003 0.000 0.208 214 S C -0.037 174.667 174.600 0.173 0.000 0.876 214 S CA 0.416 58.674 58.200 0.097 0.000 0.836 214 S CB 0.408 63.704 63.200 0.160 0.000 0.817 214 S HN 0.849 nan 8.310 nan 0.000 0.631 215 Y N -1.223 119.022 120.300 -0.092 0.000 2.705 215 Y HA 0.804 5.353 4.550 -0.003 0.000 0.332 215 Y C -0.349 175.557 175.900 0.011 0.000 1.221 215 Y CA -0.767 57.298 58.100 -0.058 0.000 1.059 215 Y CB 0.696 39.107 38.460 -0.081 0.000 1.298 215 Y HN 0.391 nan 8.280 nan 0.000 0.459 222 D N 1.475 121.916 120.400 0.067 0.000 2.340 222 D HA 0.453 5.091 4.640 -0.003 0.000 0.220 222 D C 0.713 176.928 176.300 -0.142 0.000 1.039 222 D CA 0.482 54.466 54.000 -0.027 0.000 0.866 222 D CB -0.344 40.438 40.800 -0.029 0.000 0.913 222 D HN 0.504 nan 8.370 nan 0.000 0.523 223 A N 0.441 123.208 122.820 -0.089 0.000 1.524 223 A HA 0.020 4.338 4.320 -0.003 0.000 0.196 223 A C -2.720 174.802 177.584 -0.103 0.000 1.263 223 A CA -0.161 51.780 52.037 -0.159 0.000 0.624 223 A CB -1.523 17.058 19.000 -0.699 0.000 1.151 223 A HN 0.327 nan 8.150 nan 0.000 0.179 224 P HA 0.791 nan 4.420 nan 0.000 0.314 224 P C -2.802 174.506 177.300 0.013 0.000 1.401 224 P CA -1.456 61.653 63.100 0.015 0.000 1.175 224 P CB 1.536 33.231 31.700 -0.007 0.000 1.676 225 P HA 0.632 nan 4.420 nan 0.000 0.281 225 P C -1.230 176.136 177.300 0.111 0.000 1.264 225 P CA -0.514 62.615 63.100 0.049 0.000 0.824 225 P CB 0.957 32.664 31.700 0.012 0.000 1.092 226 A N 0.742 123.619 122.820 0.093 0.000 2.387 226 A HA 0.778 5.096 4.320 -0.003 0.000 0.298 226 A C -0.663 176.921 177.584 -0.000 0.000 1.165 226 A CA -0.902 51.172 52.037 0.062 0.000 0.814 226 A CB 0.864 19.930 19.000 0.110 0.000 1.357 226 A HN 0.468 nan 8.150 nan 0.000 0.443 227 I N 0.679 121.118 120.570 -0.218 0.000 2.378 227 I HA 0.422 4.590 4.170 -0.003 0.000 0.291 227 I C -1.434 174.683 176.117 -0.000 0.000 0.992 227 I CA -0.097 61.077 61.300 -0.209 0.000 1.154 227 I CB 1.211 38.746 38.000 -0.775 0.000 1.315 227 I HN 0.416 nan 8.210 nan 0.000 0.448 228 F N 2.708 122.619 119.950 -0.064 0.000 2.508 228 F HA 0.384 4.909 4.527 -0.003 0.000 0.325 228 F C 0.657 176.482 175.800 0.041 0.000 1.090 228 F CA -0.906 57.100 58.000 0.011 0.000 0.945 228 F CB 1.891 40.900 39.000 0.015 0.000 1.156 228 F HN 0.267 nan 8.300 nan 0.000 0.463 229 T N 2.389 117.076 114.554 0.222 0.000 2.888 229 T HA 0.116 4.464 4.350 -0.003 0.000 0.301 229 T C 0.394 175.229 174.700 0.225 0.000 1.001 229 T CA -0.406 61.802 62.100 0.179 0.000 1.147 229 T CB 0.178 69.078 68.868 0.053 0.000 0.931 229 T HN 0.434 nan 8.240 nan 0.000 0.541 230 R N 3.451 124.084 120.500 0.222 0.000 2.357 230 R HA 0.160 4.498 4.340 -0.003 0.000 0.330 230 R C 0.969 177.436 176.300 0.279 0.000 1.102 230 R CA -0.249 55.932 56.100 0.135 0.000 0.974 230 R CB -0.150 30.114 30.300 -0.061 0.000 1.002 230 R HN 0.547 nan 8.270 nan 0.000 0.463 231 V N 2.917 122.976 119.914 0.241 0.000 2.407 231 V HA -0.268 3.850 4.120 -0.003 0.000 0.248 231 V C 2.329 178.569 176.094 0.245 0.000 1.055 231 V CA 2.114 64.584 62.300 0.283 0.000 1.049 231 V CB -0.433 31.527 31.823 0.230 0.000 0.662 231 V HN 0.867 nan 8.190 nan 0.000 0.455 232 S N 0.071 115.856 115.700 0.141 0.000 2.378 232 S HA -0.316 4.152 4.470 -0.003 0.000 0.229 232 S C 2.075 176.729 174.600 0.090 0.000 1.052 232 S CA 2.705 60.967 58.200 0.103 0.000 1.084 232 S CB -0.510 62.728 63.200 0.063 0.000 0.950 232 S HN 0.699 nan 8.310 nan 0.000 0.440 233 T N -0.042 114.527 114.554 0.024 0.000 2.833 233 T HA -0.045 4.303 4.350 -0.003 0.000 0.269 233 T C 1.074 175.660 174.700 -0.191 0.000 1.054 233 T CA 1.504 63.519 62.100 -0.142 0.000 1.135 233 T CB -0.360 68.307 68.868 -0.336 0.000 0.869 233 T HN 0.621 nan 8.240 nan 0.000 0.466 234 Y N 0.228 120.638 120.300 0.184 0.000 2.457 234 Y HA 0.251 4.799 4.550 -0.003 0.000 0.263 234 Y C 2.175 178.259 175.900 0.307 0.000 1.164 234 Y CA -0.625 57.628 58.100 0.256 0.000 1.274 234 Y CB -0.419 38.172 38.460 0.218 0.000 1.097 234 Y HN -0.031 nan 8.280 nan 0.000 0.523 235 V N 1.668 121.771 119.914 0.314 0.000 2.278 235 V HA -0.284 3.834 4.120 -0.003 0.000 0.251 235 V C -0.343 175.863 176.094 0.187 0.000 1.062 235 V CA 2.178 64.604 62.300 0.210 0.000 1.038 235 V CB -1.645 30.252 31.823 0.124 0.000 0.646 235 V HN 0.275 nan 8.190 nan 0.000 0.447 236 P HA -0.178 nan 4.420 nan 0.000 0.220 236 P C 1.312 178.725 177.300 0.189 0.000 1.148 236 P CA 1.521 64.708 63.100 0.145 0.000 0.803 236 P CB -0.112 31.663 31.700 0.125 0.000 0.782 237 W N 0.704 122.070 121.300 0.109 0.000 2.408 237 W HA -0.065 4.593 4.660 -0.003 0.000 0.311 237 W C 2.070 178.621 176.519 0.054 0.000 1.190 237 W CA 1.023 58.433 57.345 0.109 0.000 1.321 237 W CB -0.837 28.770 29.460 0.246 0.000 1.143 237 W HN -0.275 nan 8.180 nan 0.000 0.501 238 I N 1.353 121.999 120.570 0.126 0.000 2.151 238 I HA -0.431 3.737 4.170 -0.003 0.000 0.243 238 I C 1.836 177.795 176.117 -0.263 0.000 1.080 238 I CA 2.317 63.517 61.300 -0.166 0.000 1.339 238 I CB -0.931 37.099 38.000 0.050 0.000 1.039 238 I HN 0.169 nan 8.210 nan 0.000 0.409 239 N N 0.590 119.214 118.700 -0.125 0.000 2.244 239 N HA -0.078 4.660 4.740 -0.003 0.000 0.183 239 N C 1.877 177.275 175.510 -0.187 0.000 1.016 239 N CA 0.949 53.908 53.050 -0.152 0.000 0.866 239 N CB -0.154 38.290 38.487 -0.072 0.000 0.980 239 N HN 0.340 nan 8.380 nan 0.000 0.430 240 A N 0.570 123.282 122.820 -0.180 0.000 2.014 240 A HA -0.004 4.314 4.320 -0.003 0.000 0.218 240 A C 2.253 179.674 177.584 -0.273 0.000 1.163 240 A CA 0.816 52.746 52.037 -0.179 0.000 0.652 240 A CB -0.280 18.648 19.000 -0.120 0.000 0.808 240 A HN 0.090 nan 8.150 nan 0.000 0.449 241 V N -0.831 118.815 119.914 -0.447 0.000 2.535 241 V HA -0.160 3.959 4.120 -0.003 0.000 0.246 241 V C 2.475 178.331 176.094 -0.396 0.000 1.045 241 V CA 1.644 63.664 62.300 -0.466 0.000 1.058 241 V CB -0.204 31.173 31.823 -0.744 0.000 0.689 241 V HN 0.592 nan 8.190 nan 0.000 0.461 242 I N -0.046 120.196 120.570 -0.547 0.000 2.339 242 I HA 0.071 4.239 4.170 -0.003 0.000 0.245 242 I C 1.159 177.068 176.117 -0.348 0.000 1.096 242 I CA 1.236 62.070 61.300 -0.776 0.000 1.408 242 I CB -0.565 36.847 38.000 -0.980 0.000 1.092 242 I HN 0.682 nan 8.210 nan 0.000 0.423 243 N N 0.000 118.546 118.700 -0.257 0.000 1.763 243 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 243 N CA 0.000 52.966 53.050 -0.140 0.000 0.885 243 N CB 0.000 38.416 38.487 -0.119 0.000 1.341 243 N HN 0.000 nan 8.380 nan 0.000 0.667