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 1hx3_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVAGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.614 176.600 0.023 0.000 1.382 4 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 4 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 5 H N -0.349 118.708 119.070 -0.022 0.000 2.869 5 H HA 0.827 5.382 4.556 -0.000 0.000 0.342 5 H C -0.503 174.780 175.328 -0.075 0.000 1.250 5 H CA -1.087 54.932 56.048 -0.048 0.000 1.217 5 H CB 1.625 31.368 29.762 -0.032 0.000 1.917 5 H HN 0.273 nan 8.280 nan 0.000 0.586 6 V N -1.235 118.682 119.914 0.004 0.000 2.962 6 V HA 0.520 4.640 4.120 -0.000 0.000 0.313 6 V C -0.191 175.963 176.094 0.100 0.000 1.099 6 V CA -1.163 61.104 62.300 -0.055 0.000 0.971 6 V CB 1.857 33.477 31.823 -0.339 0.000 1.028 6 V HN 0.685 nan 8.190 nan 0.000 0.430 7 I N 3.790 124.449 120.570 0.148 0.000 2.312 7 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 7 I C -0.081 176.110 176.117 0.124 0.000 1.031 7 I CA -0.272 61.114 61.300 0.143 0.000 1.293 7 I CB 1.095 39.183 38.000 0.147 0.000 1.403 7 I HN 0.485 nan 8.210 nan 0.000 0.484 8 L N 7.354 128.624 121.223 0.079 0.000 2.397 8 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 8 L C -0.168 176.733 176.870 0.051 0.000 1.148 8 L CA -0.168 54.711 54.840 0.065 0.000 0.825 8 L CB 0.530 42.605 42.059 0.026 0.000 1.117 8 L HN 0.451 nan 8.230 nan 0.000 0.456 9 L N 2.630 123.877 121.223 0.040 0.000 2.323 9 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 9 L C 0.054 176.927 176.870 0.005 0.000 1.012 9 L CA -0.639 54.213 54.840 0.020 0.000 0.820 9 L CB 1.946 44.011 42.059 0.010 0.000 1.334 9 L HN 0.741 nan 8.230 nan 0.000 0.427 10 N N 0.255 118.956 118.700 0.002 0.000 2.717 10 N HA 0.409 5.149 4.740 -0.000 0.000 0.314 10 N C 1.049 176.553 175.510 -0.009 0.000 1.324 10 N CA -0.151 52.897 53.050 -0.003 0.000 0.902 10 N CB 0.839 39.327 38.487 0.000 0.000 1.126 10 N HN 0.575 nan 8.380 nan 0.000 0.579 11 A N -0.486 122.329 122.820 -0.008 0.000 1.929 11 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 11 A C 1.379 178.957 177.584 -0.011 0.000 1.211 11 A CA 1.720 53.751 52.037 -0.010 0.000 0.657 11 A CB -1.014 17.983 19.000 -0.005 0.000 0.827 11 A HN 0.808 nan 8.150 nan 0.000 0.462 12 Q N -2.201 117.596 119.800 -0.005 0.000 2.166 12 Q HA 0.470 4.809 4.340 -0.000 0.000 0.226 12 Q C 0.870 176.870 176.000 -0.002 0.000 0.989 12 Q CA -0.009 55.793 55.803 -0.002 0.000 0.966 12 Q CB 1.086 29.827 28.738 0.005 0.000 1.173 12 Q HN 0.258 nan 8.270 nan 0.000 0.509 13 G N 0.384 109.185 108.800 0.003 0.000 3.262 13 G HA2 0.112 4.072 3.960 -0.000 0.000 0.222 13 G HA3 0.112 4.072 3.960 -0.000 0.000 0.222 13 G C -0.206 174.706 174.900 0.019 0.000 1.269 13 G CA -0.146 44.959 45.100 0.008 0.000 1.032 13 G HN 0.275 nan 8.290 nan 0.000 0.502 14 V N 1.543 121.466 119.914 0.016 0.000 2.427 14 V HA 0.162 4.282 4.120 -0.000 0.000 0.268 14 V C -1.848 174.259 176.094 0.022 0.000 1.046 14 V CA -1.734 60.578 62.300 0.020 0.000 0.970 14 V CB 1.361 33.193 31.823 0.015 0.000 1.001 14 V HN 0.070 nan 8.190 nan 0.000 0.476 15 P HA 0.110 nan 4.420 nan 0.000 0.266 15 P C 0.743 178.057 177.300 0.023 0.000 1.195 15 P CA 0.274 63.394 63.100 0.033 0.000 0.768 15 P CB 0.565 32.290 31.700 0.041 0.000 0.838 16 T N -0.647 113.919 114.554 0.020 0.000 2.986 16 T HA 0.539 4.889 4.350 -0.000 0.000 0.264 16 T C 0.606 175.310 174.700 0.007 0.000 0.964 16 T CA 0.279 62.386 62.100 0.011 0.000 0.895 16 T CB 0.009 68.881 68.868 0.007 0.000 1.163 16 T HN 0.577 nan 8.240 nan 0.000 0.517 17 G N 0.995 109.803 108.800 0.012 0.000 2.344 17 G HA2 0.440 4.400 3.960 -0.000 0.000 0.282 17 G HA3 0.440 4.400 3.960 -0.000 0.000 0.282 17 G C -1.184 173.722 174.900 0.010 0.000 1.281 17 G CA -0.116 44.984 45.100 0.001 0.000 0.877 17 G HN 0.867 nan 8.290 nan 0.000 0.494 18 T N -2.014 112.532 114.554 -0.014 0.000 2.906 18 T HA 0.826 5.176 4.350 -0.000 0.000 0.295 18 T C -0.922 173.767 174.700 -0.018 0.000 1.075 18 T CA -0.783 61.316 62.100 -0.001 0.000 1.005 18 T CB 2.188 71.005 68.868 -0.085 0.000 1.136 18 T HN 0.995 nan 8.240 nan 0.000 0.498 19 L N 1.078 122.304 121.223 0.006 0.000 2.526 19 L HA 0.432 4.772 4.340 -0.000 0.000 0.263 19 L C -0.296 176.583 176.870 0.014 0.000 0.943 19 L CA -0.926 53.903 54.840 -0.018 0.000 0.859 19 L CB 2.253 44.274 42.059 -0.064 0.000 1.313 19 L HN 0.834 nan 8.230 nan 0.000 0.406 20 E N 3.758 123.975 120.200 0.028 0.000 2.608 20 E HA -0.128 4.221 4.350 -0.000 0.000 0.259 20 E C 0.651 177.276 176.600 0.041 0.000 0.951 20 E CA 0.482 56.918 56.400 0.060 0.000 0.945 20 E CB 1.057 30.785 29.700 0.047 0.000 0.916 20 E HN 0.589 nan 8.360 nan 0.000 0.477 21 K N 4.085 124.511 120.400 0.043 0.000 2.032 21 K HA -0.279 4.040 4.320 -0.000 0.000 0.218 21 K C 1.680 178.374 176.600 0.157 0.000 1.054 21 K CA 1.881 58.184 56.287 0.026 0.000 0.941 21 K CB -0.319 32.179 32.500 -0.003 0.000 0.720 21 K HN 0.537 nan 8.250 nan 0.000 0.449 22 Y N 0.218 120.521 120.300 0.006 0.000 2.081 22 Y HA -0.251 4.298 4.550 -0.001 0.000 0.280 22 Y C 2.390 178.310 175.900 0.032 0.000 1.163 22 Y CA 1.851 59.964 58.100 0.021 0.000 1.135 22 Y CB -0.659 37.800 38.460 -0.001 0.000 0.970 22 Y HN 0.294 nan 8.280 nan 0.000 0.498 23 A N -0.569 122.351 122.820 0.166 0.000 2.019 23 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 23 A C 2.367 179.947 177.584 -0.007 0.000 1.164 23 A CA 1.550 53.627 52.037 0.068 0.000 0.644 23 A CB -1.120 17.904 19.000 0.040 0.000 0.805 23 A HN 0.431 nan 8.150 nan 0.000 0.449 24 A N -0.713 122.072 122.820 -0.058 0.000 1.929 24 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 24 A C 0.769 178.145 177.584 -0.346 0.000 1.176 24 A CA 0.830 52.714 52.037 -0.256 0.000 0.628 24 A CB -0.505 18.206 19.000 -0.481 0.000 0.816 24 A HN 0.599 nan 8.150 nan 0.000 0.444 25 H N 0.293 119.283 119.070 -0.133 0.000 2.741 25 H HA 0.470 5.026 4.556 -0.000 0.000 0.282 25 H C 0.618 175.908 175.328 -0.063 0.000 1.122 25 H CA 0.454 56.457 56.048 -0.075 0.000 1.293 25 H CB 0.617 30.335 29.762 -0.073 0.000 1.415 25 H HN 0.457 nan 8.280 nan 0.000 0.472 26 T N -1.437 113.133 114.554 0.027 0.000 2.550 26 T HA 0.587 4.937 4.350 -0.000 0.000 0.256 26 T C 1.322 176.026 174.700 0.007 0.000 0.866 26 T CA -0.293 61.812 62.100 0.008 0.000 1.163 26 T CB 0.562 69.428 68.868 -0.005 0.000 1.460 26 T HN 0.298 nan 8.240 nan 0.000 0.498 27 A N -0.177 122.641 122.820 -0.003 0.000 2.208 27 A HA 0.252 4.572 4.320 -0.000 0.000 0.209 27 A C 0.931 178.517 177.584 0.004 0.000 1.161 27 A CA 0.584 52.620 52.037 -0.001 0.000 0.782 27 A CB -0.477 18.519 19.000 -0.007 0.000 0.816 27 A HN 0.742 nan 8.150 nan 0.000 0.477 28 D N -0.152 120.248 120.400 -0.001 0.000 2.599 28 D HA 0.082 4.721 4.640 -0.000 0.000 0.249 28 D C -0.432 175.861 176.300 -0.011 0.000 1.313 28 D CA 0.065 54.063 54.000 -0.004 0.000 0.815 28 D CB 0.004 40.800 40.800 -0.007 0.000 1.077 28 D HN 0.096 nan 8.370 nan 0.000 0.492 29 T N 2.257 116.805 114.554 -0.010 0.000 2.658 29 T HA -0.125 4.225 4.350 -0.000 0.000 0.252 29 T C 0.902 175.596 174.700 -0.010 0.000 1.021 29 T CA 0.570 62.654 62.100 -0.026 0.000 1.169 29 T CB 0.463 69.336 68.868 0.008 0.000 1.015 29 T HN 0.063 nan 8.240 nan 0.000 0.489 30 R N 1.707 122.201 120.500 -0.010 0.000 2.531 30 R HA 0.409 4.749 4.340 -0.000 0.000 0.273 30 R C 0.167 176.511 176.300 0.072 0.000 1.070 30 R CA -1.146 54.960 56.100 0.010 0.000 1.112 30 R CB 0.360 30.657 30.300 -0.005 0.000 1.049 30 R HN 0.422 nan 8.270 nan 0.000 0.508 31 L N 4.316 125.537 121.223 -0.004 0.000 2.559 31 L HA -0.008 4.331 4.340 -0.000 0.000 0.274 31 L C -0.158 176.717 176.870 0.007 0.000 1.205 31 L CA 1.004 55.801 54.840 -0.072 0.000 0.907 31 L CB -0.279 41.729 42.059 -0.084 0.000 1.153 31 L HN 0.656 nan 8.230 nan 0.000 0.490 32 H N 3.348 122.369 119.070 -0.080 0.000 2.977 32 H HA 0.421 4.977 4.556 -0.000 0.000 0.350 32 H C -1.324 174.010 175.328 0.011 0.000 1.238 32 H CA -1.403 54.625 56.048 -0.033 0.000 1.124 32 H CB 1.012 30.744 29.762 -0.050 0.000 1.866 32 H HN 0.541 nan 8.280 nan 0.000 0.550 33 L N 1.073 122.401 121.223 0.175 0.000 2.371 33 L HA 0.624 4.964 4.340 -0.000 0.000 0.272 33 L C -0.184 176.817 176.870 0.218 0.000 1.124 33 L CA 0.362 55.287 54.840 0.141 0.000 0.816 33 L CB 0.464 42.616 42.059 0.156 0.000 1.129 33 L HN 0.979 nan 8.230 nan 0.000 0.448 34 A N 3.498 126.390 122.820 0.119 0.000 2.529 34 A HA 0.849 5.169 4.320 -0.000 0.000 0.296 34 A C -1.548 176.106 177.584 0.116 0.000 1.205 34 A CA -0.301 51.740 52.037 0.006 0.000 0.671 34 A CB 1.089 19.966 19.000 -0.205 0.000 1.301 34 A HN 0.809 nan 8.150 nan 0.000 0.450 35 F N -1.631 118.315 119.950 -0.007 0.000 2.668 35 F HA 0.873 5.400 4.527 -0.000 0.000 0.309 35 F C -0.600 175.223 175.800 0.038 0.000 1.117 35 F CA -0.708 57.360 58.000 0.113 0.000 0.951 35 F CB 1.420 40.513 39.000 0.155 0.000 1.323 35 F HN 0.722 nan 8.300 nan 0.000 0.451 36 S N 1.247 117.168 115.700 0.369 0.000 2.547 36 S HA 0.757 5.227 4.470 -0.000 0.000 0.281 36 S C -1.553 173.326 174.600 0.465 0.000 1.118 36 S CA -0.352 57.978 58.200 0.217 0.000 0.947 36 S CB 1.637 64.908 63.200 0.119 0.000 1.053 36 S HN 1.022 nan 8.310 nan 0.000 0.482 37 S N 2.878 118.780 115.700 0.336 0.000 2.536 37 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 37 S C -2.134 172.573 174.600 0.179 0.000 1.101 37 S CA -0.529 57.888 58.200 0.363 0.000 0.950 37 S CB 0.581 63.955 63.200 0.290 0.000 1.056 37 S HN 0.661 nan 8.310 nan 0.000 0.481 38 W N 4.517 125.845 121.300 0.047 0.000 2.417 38 W HA 0.590 5.250 4.660 0.000 0.000 0.315 38 W C -0.772 175.710 176.519 -0.062 0.000 1.045 38 W CA -0.596 56.718 57.345 -0.052 0.000 1.221 38 W CB 0.911 30.358 29.460 -0.022 0.000 1.309 38 W HN 0.379 nan 8.180 nan 0.000 0.453 39 L N 4.148 125.368 121.223 -0.005 0.000 2.317 39 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 39 L C -0.765 176.103 176.870 -0.003 0.000 1.024 39 L CA -0.888 53.996 54.840 0.074 0.000 0.810 39 L CB 0.827 42.915 42.059 0.049 0.000 1.240 39 L HN 0.171 nan 8.230 nan 0.000 0.427 40 F N 0.885 120.991 119.950 0.260 0.000 2.561 40 F HA 0.407 4.934 4.527 0.000 0.000 0.321 40 F C 0.356 176.372 175.800 0.359 0.000 1.065 40 F CA -1.014 57.207 58.000 0.369 0.000 0.934 40 F CB 1.517 40.714 39.000 0.328 0.000 1.215 40 F HN 0.504 nan 8.300 nan 0.000 0.471 41 N N 0.820 119.781 118.700 0.436 0.000 2.476 41 N HA 0.463 5.202 4.740 -0.000 0.000 0.287 41 N C 0.709 176.278 175.510 0.098 0.000 1.262 41 N CA -0.191 52.907 53.050 0.080 0.000 0.980 41 N CB 0.084 38.254 38.487 -0.529 0.000 1.163 41 N HN 0.614 nan 8.380 nan 0.000 0.592 42 A N -0.210 122.615 122.820 0.009 0.000 1.978 42 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 42 A C 1.677 179.266 177.584 0.010 0.000 1.170 42 A CA 1.392 53.439 52.037 0.017 0.000 0.636 42 A CB -0.741 18.251 19.000 -0.014 0.000 0.810 42 A HN 0.736 nan 8.150 nan 0.000 0.448 43 K N -1.656 118.730 120.400 -0.023 0.000 2.486 43 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 43 K C 1.135 177.769 176.600 0.057 0.000 1.033 43 K CA 0.510 56.792 56.287 -0.008 0.000 1.004 43 K CB -0.125 32.344 32.500 -0.051 0.000 0.798 43 K HN 0.711 nan 8.250 nan 0.000 0.495 44 G N 1.516 110.396 108.800 0.133 0.000 2.157 44 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.239 44 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.239 44 G C -0.252 174.885 174.900 0.395 0.000 0.982 44 G CA -0.240 45.001 45.100 0.234 0.000 0.650 44 G HN 0.332 nan 8.290 nan 0.000 0.527 45 Q N -0.484 119.508 119.800 0.321 0.000 2.299 45 Q HA 0.632 4.971 4.340 -0.000 0.000 0.246 45 Q C 0.104 176.380 176.000 0.460 0.000 0.935 45 Q CA -0.626 55.392 55.803 0.359 0.000 0.887 45 Q CB 1.806 30.719 28.738 0.291 0.000 1.223 45 Q HN 0.403 nan 8.270 nan 0.000 0.439 46 L N 2.603 123.957 121.223 0.218 0.000 2.312 46 L HA 0.353 4.692 4.340 -0.000 0.000 0.281 46 L C -1.286 175.539 176.870 -0.075 0.000 1.070 46 L CA -0.534 54.160 54.840 -0.244 0.000 0.805 46 L CB 0.948 42.776 42.059 -0.385 0.000 1.174 46 L HN 0.528 nan 8.230 nan 0.000 0.434 47 L N 6.212 127.250 121.223 -0.307 0.000 2.261 47 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 47 L C -0.846 175.797 176.870 -0.377 0.000 1.059 47 L CA 0.153 54.634 54.840 -0.598 0.000 0.816 47 L CB 0.937 42.474 42.059 -0.870 0.000 1.191 47 L HN 0.457 nan 8.230 nan 0.000 0.431 48 V N 4.184 123.957 119.914 -0.234 0.000 2.472 48 V HA 0.682 4.802 4.120 -0.000 0.000 0.290 48 V C 0.321 176.484 176.094 0.115 0.000 1.037 48 V CA -0.217 62.038 62.300 -0.075 0.000 0.908 48 V CB 1.807 33.619 31.823 -0.018 0.000 0.985 48 V HN 0.910 nan 8.190 nan 0.000 0.454 49 T N 2.214 116.829 114.554 0.102 0.000 2.907 49 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 49 T C -0.664 173.936 174.700 -0.166 0.000 1.043 49 T CA -0.928 61.185 62.100 0.021 0.000 1.003 49 T CB 2.030 70.841 68.868 -0.095 0.000 1.084 49 T HN 0.609 nan 8.240 nan 0.000 0.483 50 R N 1.139 121.297 120.500 -0.571 0.000 2.343 50 R HA 0.441 4.781 4.340 -0.000 0.000 0.320 50 R C -0.242 175.803 176.300 -0.425 0.000 0.956 50 R CA -0.777 54.800 56.100 -0.871 0.000 0.836 50 R CB 0.869 30.153 30.300 -1.693 0.000 1.151 50 R HN 0.666 nan 8.270 nan 0.000 0.450 51 R N 2.303 122.644 120.500 -0.264 0.000 2.522 51 R HA 0.083 4.423 4.340 -0.000 0.000 0.284 51 R C 0.230 176.455 176.300 -0.126 0.000 1.032 51 R CA 0.191 56.219 56.100 -0.120 0.000 1.049 51 R CB 0.650 30.951 30.300 0.002 0.000 0.956 51 R HN 0.630 nan 8.270 nan 0.000 0.422 52 A N 3.345 126.112 122.820 -0.088 0.000 2.492 52 A HA -0.011 4.309 4.320 -0.000 0.000 0.236 52 A C 1.300 178.856 177.584 -0.047 0.000 1.078 52 A CA -0.161 51.833 52.037 -0.072 0.000 0.773 52 A CB 0.148 19.120 19.000 -0.047 0.000 1.023 52 A HN 0.868 nan 8.150 nan 0.000 0.504 53 L N 1.301 122.498 121.223 -0.044 0.000 2.376 53 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 53 L C 2.391 179.254 176.870 -0.012 0.000 1.133 53 L CA 1.399 56.222 54.840 -0.029 0.000 0.816 53 L CB -0.424 41.618 42.059 -0.029 0.000 0.933 53 L HN 0.913 nan 8.230 nan 0.000 0.449 54 S N -2.129 113.570 115.700 -0.002 0.000 2.527 54 S HA 0.038 4.507 4.470 -0.000 0.000 0.222 54 S C 0.956 175.569 174.600 0.022 0.000 0.985 54 S CA -0.161 58.049 58.200 0.016 0.000 0.921 54 S CB -0.093 63.124 63.200 0.028 0.000 0.772 54 S HN 0.112 nan 8.310 nan 0.000 0.529 55 K N 2.027 122.436 120.400 0.015 0.000 2.489 55 K HA 0.134 4.454 4.320 -0.000 0.000 0.278 55 K C 0.963 177.554 176.600 -0.016 0.000 1.000 55 K CA 0.015 56.312 56.287 0.018 0.000 1.012 55 K CB 0.892 33.422 32.500 0.050 0.000 0.903 55 K HN 0.148 nan 8.250 nan 0.000 0.485 56 K N 2.139 122.493 120.400 -0.076 0.000 2.025 56 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 56 K C 0.198 176.738 176.600 -0.101 0.000 1.049 56 K CA 1.285 57.483 56.287 -0.149 0.000 0.933 56 K CB 0.002 32.295 32.500 -0.345 0.000 0.714 56 K HN 0.632 nan 8.250 nan 0.000 0.438 57 A N -0.406 122.399 122.820 -0.024 0.000 2.317 57 A HA 0.427 4.747 4.320 -0.000 0.000 0.327 57 A C -0.734 177.019 177.584 0.282 0.000 1.178 57 A CA -0.404 51.668 52.037 0.058 0.000 0.817 57 A CB 0.034 19.190 19.000 0.260 0.000 1.189 57 A HN 0.437 nan 8.150 nan 0.000 0.489 58 W N 0.758 122.114 121.300 0.094 0.000 6.486 58 W HA -0.122 4.538 4.660 -0.000 0.000 0.411 58 W C -2.219 174.314 176.519 0.023 0.000 1.595 58 W CA 0.494 57.884 57.345 0.075 0.000 1.075 58 W CB -2.075 27.462 29.460 0.128 0.000 2.798 58 W HN 0.556 nan 8.180 nan 0.000 1.534 59 P HA 0.233 nan 4.420 nan 0.000 0.271 59 P C 0.984 178.292 177.300 0.013 0.000 1.216 59 P CA 1.532 64.657 63.100 0.042 0.000 0.776 59 P CB 0.912 32.611 31.700 -0.002 0.000 0.881 60 G N 1.063 109.838 108.800 -0.042 0.000 2.179 60 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 60 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 60 G C -0.078 174.744 174.900 -0.131 0.000 1.010 60 G CA -0.019 45.018 45.100 -0.105 0.000 0.736 60 G HN 0.529 nan 8.290 nan 0.000 0.513 61 V N -0.260 119.600 119.914 -0.090 0.000 2.483 61 V HA 0.641 4.760 4.120 -0.000 0.000 0.295 61 V C 0.485 176.484 176.094 -0.157 0.000 1.035 61 V CA -1.040 61.224 62.300 -0.059 0.000 0.896 61 V CB 1.278 33.153 31.823 0.088 0.000 0.986 61 V HN 0.316 nan 8.190 nan 0.000 0.447 62 W N 2.771 124.022 121.300 -0.080 0.000 2.190 62 W HA 0.539 5.198 4.660 -0.001 0.000 0.330 62 W C 0.742 177.211 176.519 -0.084 0.000 1.299 62 W CA 0.679 57.992 57.345 -0.054 0.000 1.215 62 W CB 1.049 30.503 29.460 -0.010 0.000 1.147 62 W HN 0.656 nan 8.180 nan 0.000 0.563 63 T N 1.252 115.879 114.554 0.123 0.000 2.661 63 T HA 0.245 4.595 4.350 -0.000 0.000 0.305 63 T C -0.793 173.763 174.700 -0.239 0.000 1.441 63 T CA -0.991 61.017 62.100 -0.154 0.000 0.999 63 T CB 0.224 68.947 68.868 -0.242 0.000 1.650 63 T HN 0.463 nan 8.240 nan 0.000 0.489 64 N N 0.913 119.326 118.700 -0.478 0.000 2.399 64 N HA 0.299 5.039 4.740 -0.000 0.000 0.250 64 N C 1.373 176.600 175.510 -0.473 0.000 1.272 64 N CA 0.197 52.750 53.050 -0.828 0.000 0.928 64 N CB 0.417 37.904 38.487 -1.666 0.000 1.158 64 N HN 0.448 nan 8.380 nan 0.000 0.463 65 S N -0.645 114.764 115.700 -0.484 0.000 2.427 65 S HA -0.231 4.239 4.470 -0.000 0.000 0.261 65 S C 0.725 175.227 174.600 -0.164 0.000 1.091 65 S CA 1.755 59.785 58.200 -0.282 0.000 1.251 65 S CB -0.519 62.541 63.200 -0.235 0.000 1.160 65 S HN 0.608 nan 8.310 nan 0.000 0.436 66 V N -1.001 118.847 119.914 -0.110 0.000 3.178 66 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 66 V C -1.625 174.449 176.094 -0.033 0.000 1.262 66 V CA -0.123 62.161 62.300 -0.027 0.000 1.030 66 V CB 1.855 33.710 31.823 0.052 0.000 1.074 66 V HN 0.639 nan 8.190 nan 0.000 0.438 67 A N 2.519 125.243 122.820 -0.160 0.000 2.587 67 A HA 1.075 5.395 4.320 -0.000 0.000 0.293 67 A C -0.192 176.926 177.584 -0.775 0.000 1.087 67 A CA 0.052 51.773 52.037 -0.527 0.000 0.692 67 A CB 1.769 20.415 19.000 -0.591 0.000 1.291 67 A HN 2.363 nan 8.150 nan 0.000 0.407 68 G N -0.582 107.352 108.800 -1.443 0.000 2.341 68 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 68 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 68 G C -2.001 172.218 174.900 -1.135 0.000 1.274 68 G CA -0.680 43.764 45.100 -1.093 0.000 0.853 68 G HN 1.114 nan 8.290 nan 0.000 0.493 69 H N 0.772 119.740 119.070 -0.170 0.000 2.609 69 H HA 0.569 5.125 4.556 -0.001 0.000 0.344 69 H C -2.362 173.081 175.328 0.193 0.000 1.040 69 H CA -1.447 54.629 56.048 0.047 0.000 1.216 69 H CB 2.220 32.012 29.762 0.051 0.000 1.529 69 H HN 0.411 nan 8.280 nan 0.000 0.519 70 P HA 0.022 nan 4.420 nan 0.000 0.271 70 P C -0.541 176.819 177.300 0.101 0.000 1.218 70 P CA -0.438 62.795 63.100 0.222 0.000 0.780 70 P CB 1.301 33.114 31.700 0.189 0.000 0.901 71 Q N 0.805 120.621 119.800 0.026 0.000 2.169 71 Q HA 0.355 4.695 4.340 -0.000 0.000 0.234 71 Q C -0.038 176.052 176.000 0.150 0.000 0.980 71 Q CA -1.235 54.543 55.803 -0.042 0.000 0.941 71 Q CB 0.381 29.049 28.738 -0.116 0.000 1.199 71 Q HN 0.344 nan 8.270 nan 0.000 0.496 72 L N 0.847 122.298 121.223 0.381 0.000 2.540 72 L HA 0.151 4.491 4.340 -0.000 0.000 0.276 72 L C 1.238 178.180 176.870 0.120 0.000 1.212 72 L CA 2.157 57.131 54.840 0.223 0.000 0.893 72 L CB -0.208 41.949 42.059 0.162 0.000 1.138 72 L HN 0.937 nan 8.230 nan 0.000 0.491 73 G N 2.488 111.334 108.800 0.076 0.000 2.148 73 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 73 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 73 G C 0.203 175.124 174.900 0.036 0.000 0.981 73 G CA 0.316 45.444 45.100 0.047 0.000 0.670 73 G HN 0.650 nan 8.290 nan 0.000 0.528 74 E N 0.713 120.938 120.200 0.042 0.000 2.199 74 E HA 0.587 4.936 4.350 -0.000 0.000 0.265 74 E C 0.687 177.293 176.600 0.010 0.000 0.882 74 E CA -0.100 56.309 56.400 0.016 0.000 0.759 74 E CB 1.119 30.827 29.700 0.013 0.000 1.148 74 E HN 0.425 nan 8.360 nan 0.000 0.412 75 S N 2.736 118.427 115.700 -0.015 0.000 2.614 75 S HA 0.127 4.597 4.470 -0.000 0.000 0.265 75 S C 0.813 175.373 174.600 -0.066 0.000 1.303 75 S CA -0.258 57.932 58.200 -0.016 0.000 1.000 75 S CB 0.980 64.166 63.200 -0.022 0.000 0.935 75 S HN 0.710 nan 8.310 nan 0.000 0.551 76 N N 0.834 119.508 118.700 -0.043 0.000 2.149 76 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 76 N C 1.361 176.594 175.510 -0.461 0.000 1.019 76 N CA 1.484 54.459 53.050 -0.126 0.000 0.857 76 N CB -0.194 38.365 38.487 0.120 0.000 0.997 76 N HN 0.662 nan 8.380 nan 0.000 0.426 77 E N 1.014 120.985 120.200 -0.383 0.000 2.072 77 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 77 E C 1.369 177.744 176.600 -0.374 0.000 0.985 77 E CA 0.908 57.026 56.400 -0.471 0.000 0.801 77 E CB -0.128 29.428 29.700 -0.239 0.000 0.750 77 E HN 0.293 nan 8.360 nan 0.000 0.452 78 D N 0.339 120.594 120.400 -0.243 0.000 2.117 78 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 78 D C 1.858 178.012 176.300 -0.243 0.000 0.987 78 D CA 1.486 55.376 54.000 -0.184 0.000 0.829 78 D CB -0.309 40.427 40.800 -0.106 0.000 0.961 78 D HN 0.204 nan 8.370 nan 0.000 0.460 79 A N 0.916 123.542 122.820 -0.323 0.000 1.883 79 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 79 A C 2.604 179.777 177.584 -0.686 0.000 1.186 79 A CA 1.446 53.248 52.037 -0.392 0.000 0.624 79 A CB -0.852 17.928 19.000 -0.368 0.000 0.822 79 A HN 0.142 nan 8.150 nan 0.000 0.444 80 V N 0.362 119.667 119.914 -1.015 0.000 2.233 80 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 80 V C 2.448 178.339 176.094 -0.338 0.000 1.050 80 V CA 2.227 64.019 62.300 -0.847 0.000 1.010 80 V CB -0.792 30.583 31.823 -0.746 0.000 0.637 80 V HN 0.593 nan 8.190 nan 0.000 0.444 81 I N -0.225 120.183 120.570 -0.270 0.000 2.151 81 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 81 I C 2.767 178.841 176.117 -0.071 0.000 1.080 81 I CA 2.307 63.529 61.300 -0.130 0.000 1.339 81 I CB -0.504 37.429 38.000 -0.110 0.000 1.039 81 I HN 0.283 nan 8.210 nan 0.000 0.409 82 R N 0.780 121.232 120.500 -0.080 0.000 2.073 82 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 82 R C 2.520 178.859 176.300 0.065 0.000 1.134 82 R CA 1.337 57.430 56.100 -0.011 0.000 0.952 82 R CB -0.124 30.161 30.300 -0.025 0.000 0.850 82 R HN 0.138 nan 8.270 nan 0.000 0.433 83 R N 0.291 120.841 120.500 0.084 0.000 2.115 83 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 83 R C 2.247 178.638 176.300 0.152 0.000 1.111 83 R CA 1.170 57.394 56.100 0.207 0.000 0.976 83 R CB -1.054 29.473 30.300 0.379 0.000 0.870 83 R HN 0.392 nan 8.270 nan 0.000 0.445 84 C N -0.224 119.121 119.300 0.075 0.000 2.440 84 C HA -0.021 4.439 4.460 -0.000 0.000 0.278 84 C C 2.697 177.705 174.990 0.030 0.000 1.295 84 C CA 0.486 59.527 59.018 0.038 0.000 1.738 84 C CB -0.641 27.109 27.740 0.016 0.000 1.987 84 C HN 0.463 nan 8.230 nan 0.000 0.492 85 R N -0.842 119.688 120.500 0.050 0.000 2.062 85 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 85 R C 2.250 178.595 176.300 0.075 0.000 1.128 85 R CA 1.657 57.788 56.100 0.051 0.000 0.960 85 R CB -0.602 29.731 30.300 0.056 0.000 0.855 85 R HN 0.631 nan 8.270 nan 0.000 0.432 86 Y N 2.095 122.396 120.300 0.000 0.000 2.114 86 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 86 Y C 1.820 177.718 175.900 -0.004 0.000 1.143 86 Y CA 1.640 59.742 58.100 0.003 0.000 1.135 86 Y CB -0.065 38.403 38.460 0.014 0.000 0.980 86 Y HN 0.031 nan 8.280 nan 0.000 0.499 87 E N -0.519 119.559 120.200 -0.203 0.000 2.170 87 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 87 E C 1.732 178.205 176.600 -0.211 0.000 0.981 87 E CA 1.224 57.443 56.400 -0.301 0.000 0.830 87 E CB 0.065 29.691 29.700 -0.123 0.000 0.775 87 E HN 0.480 nan 8.360 nan 0.000 0.470 88 L N -1.089 120.054 121.223 -0.134 0.000 2.817 88 L HA 0.315 4.655 4.340 -0.000 0.000 0.248 88 L C 1.301 178.113 176.870 -0.097 0.000 1.133 88 L CA 0.172 54.930 54.840 -0.137 0.000 0.935 88 L CB 0.659 42.641 42.059 -0.128 0.000 1.266 88 L HN 0.180 nan 8.230 nan 0.000 0.535 89 G N 1.374 110.136 108.800 -0.064 0.000 2.187 89 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.261 89 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.261 89 G C 0.137 175.032 174.900 -0.007 0.000 1.000 89 G CA 0.621 45.703 45.100 -0.029 0.000 0.718 89 G HN 0.192 nan 8.290 nan 0.000 0.519 90 V N 0.146 120.059 119.914 -0.003 0.000 2.612 90 V HA 0.648 4.767 4.120 -0.000 0.000 0.301 90 V C 0.046 176.159 176.094 0.032 0.000 1.046 90 V CA -0.971 61.343 62.300 0.024 0.000 0.946 90 V CB 1.706 33.553 31.823 0.040 0.000 1.003 90 V HN 0.272 nan 8.190 nan 0.000 0.459 91 E N 4.472 124.697 120.200 0.041 0.000 2.277 91 E HA 0.527 4.877 4.350 -0.000 0.000 0.274 91 E C -0.721 175.913 176.600 0.057 0.000 1.022 91 E CA -0.226 56.197 56.400 0.039 0.000 0.853 91 E CB 1.900 31.621 29.700 0.035 0.000 1.086 91 E HN 0.627 nan 8.360 nan 0.000 0.397 92 I N -2.665 117.936 120.570 0.052 0.000 3.174 92 I HA 0.460 4.630 4.170 -0.000 0.000 0.313 92 I C 0.279 176.440 176.117 0.073 0.000 1.155 92 I CA -0.999 60.347 61.300 0.077 0.000 0.977 92 I CB 1.222 39.268 38.000 0.077 0.000 1.248 92 I HN 0.330 nan 8.210 nan 0.000 0.453 93 T N -0.820 113.797 114.554 0.105 0.000 2.788 93 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 93 T C -2.548 172.208 174.700 0.093 0.000 1.007 93 T CA -1.491 60.669 62.100 0.100 0.000 1.005 93 T CB 0.093 69.042 68.868 0.135 0.000 1.012 93 T HN 0.564 nan 8.240 nan 0.000 0.530 94 P HA 0.155 nan 4.420 nan 0.000 0.260 94 P C -2.138 175.230 177.300 0.114 0.000 1.185 94 P CA -0.783 62.358 63.100 0.069 0.000 0.763 94 P CB -0.446 31.293 31.700 0.064 0.000 0.776 95 P HA 0.028 nan 4.420 nan 0.000 0.268 95 P C -0.341 177.137 177.300 0.295 0.000 1.204 95 P CA 0.274 63.470 63.100 0.159 0.000 0.768 95 P CB 0.867 32.551 31.700 -0.028 0.000 0.842 96 E N 1.671 122.081 120.200 0.349 0.000 2.191 96 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 96 E C -0.578 176.182 176.600 0.266 0.000 0.972 96 E CA -0.761 55.823 56.400 0.307 0.000 0.804 96 E CB 0.968 30.868 29.700 0.333 0.000 1.110 96 E HN 0.296 nan 8.360 nan 0.000 0.394 97 S N 4.364 120.138 115.700 0.124 0.000 2.474 97 S HA 0.186 4.656 4.470 -0.000 0.000 0.276 97 S C 0.822 175.368 174.600 -0.090 0.000 1.227 97 S CA -0.481 57.621 58.200 -0.163 0.000 1.050 97 S CB 0.085 63.209 63.200 -0.127 0.000 0.939 97 S HN 0.572 nan 8.310 nan 0.000 0.490 98 I N 2.221 122.713 120.570 -0.131 0.000 4.288 98 I HA 0.482 4.652 4.170 -0.000 0.000 0.331 98 I C -0.544 175.560 176.117 -0.022 0.000 1.322 98 I CA -0.306 60.955 61.300 -0.066 0.000 1.149 98 I CB 0.534 38.487 38.000 -0.079 0.000 1.112 98 I HN 0.581 nan 8.210 nan 0.000 0.403 99 Y N 3.820 124.015 120.300 -0.175 0.000 2.713 99 Y HA 0.371 4.921 4.550 -0.000 0.000 0.276 99 Y C -2.450 173.408 175.900 -0.071 0.000 1.047 99 Y CA -2.880 55.159 58.100 -0.101 0.000 1.215 99 Y CB 0.419 38.812 38.460 -0.112 0.000 1.134 99 Y HN -0.059 nan 8.280 nan 0.000 0.577 100 P HA -0.109 nan 4.420 nan 0.000 0.220 100 P C 0.466 177.809 177.300 0.072 0.000 1.148 100 P CA 1.661 64.775 63.100 0.024 0.000 0.803 100 P CB 0.399 32.108 31.700 0.015 0.000 0.782 101 D N -1.509 118.986 120.400 0.158 0.000 2.388 101 D HA 0.003 4.643 4.640 -0.000 0.000 0.221 101 D C 0.094 176.406 176.300 0.019 0.000 1.133 101 D CA -0.960 53.103 54.000 0.105 0.000 0.831 101 D CB -1.223 39.662 40.800 0.142 0.000 0.962 101 D HN 0.067 nan 8.370 nan 0.000 0.502 102 F N 2.468 122.186 119.950 -0.386 0.000 2.543 102 F HA 0.308 4.834 4.527 -0.001 0.000 0.375 102 F C 0.349 176.028 175.800 -0.201 0.000 1.075 102 F CA -0.528 57.093 58.000 -0.631 0.000 1.225 102 F CB 0.500 38.837 39.000 -1.105 0.000 1.099 102 F HN -0.152 nan 8.300 nan 0.000 0.561 103 R N 6.354 126.376 120.500 -0.797 0.000 2.725 103 R HA 0.556 4.895 4.340 -0.000 0.000 0.277 103 R C -1.941 173.980 176.300 -0.631 0.000 0.987 103 R CA -0.653 55.089 56.100 -0.597 0.000 0.901 103 R CB 1.885 32.015 30.300 -0.282 0.000 1.207 103 R HN 0.797 nan 8.270 nan 0.000 0.463 104 Y N -0.422 119.506 120.300 -0.619 0.000 2.677 104 Y HA 0.546 5.096 4.550 -0.001 0.000 0.334 104 Y C -1.954 173.849 175.900 -0.161 0.000 1.196 104 Y CA -1.230 56.653 58.100 -0.361 0.000 1.059 104 Y CB 1.457 39.707 38.460 -0.350 0.000 1.315 104 Y HN 0.615 nan 8.280 nan 0.000 0.455 105 R N 2.288 122.733 120.500 -0.092 0.000 2.574 105 R HA 0.908 5.248 4.340 -0.000 0.000 0.288 105 R C -1.966 174.445 176.300 0.186 0.000 1.004 105 R CA -0.729 55.313 56.100 -0.097 0.000 0.895 105 R CB 2.033 32.303 30.300 -0.050 0.000 1.191 105 R HN 1.239 nan 8.270 nan 0.000 0.444 106 A N 2.160 125.151 122.820 0.285 0.000 2.574 106 A HA 0.540 4.860 4.320 -0.000 0.000 0.297 106 A C -1.294 176.616 177.584 0.544 0.000 1.062 106 A CA -0.637 51.684 52.037 0.473 0.000 0.686 106 A CB 2.175 21.556 19.000 0.636 0.000 1.285 106 A HN 0.560 nan 8.150 nan 0.000 0.403 107 T N 2.410 117.210 114.554 0.409 0.000 2.771 107 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 107 T C -0.286 174.463 174.700 0.081 0.000 0.982 107 T CA -0.363 61.855 62.100 0.196 0.000 0.978 107 T CB 1.027 69.955 68.868 0.101 0.000 0.930 107 T HN 0.806 nan 8.240 nan 0.000 0.447 108 D N 3.106 123.225 120.400 -0.468 0.000 2.383 108 D HA 0.196 4.836 4.640 -0.000 0.000 0.248 108 D C -1.816 174.238 176.300 -0.410 0.000 1.170 108 D CA -2.120 51.314 54.000 -0.943 0.000 0.977 108 D CB 0.782 40.352 40.800 -2.049 0.000 1.120 108 D HN 0.092 nan 8.370 nan 0.000 0.481 109 P HA -0.108 nan 4.420 nan 0.000 0.221 109 P C 0.977 178.191 177.300 -0.144 0.000 1.141 109 P CA 1.318 64.323 63.100 -0.158 0.000 0.794 109 P CB 0.191 31.821 31.700 -0.116 0.000 0.764 110 S N -2.256 113.325 115.700 -0.198 0.000 2.540 110 S HA 0.352 4.822 4.470 -0.000 0.000 0.218 110 S C 1.375 175.902 174.600 -0.121 0.000 0.977 110 S CA 0.385 58.501 58.200 -0.140 0.000 0.918 110 S CB -0.795 62.319 63.200 -0.142 0.000 0.806 110 S HN 0.258 nan 8.310 nan 0.000 0.496 111 G N 1.193 109.912 108.800 -0.136 0.000 2.157 111 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.239 111 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.239 111 G C 0.020 174.863 174.900 -0.096 0.000 0.982 111 G CA 0.075 45.121 45.100 -0.090 0.000 0.650 111 G HN 0.531 nan 8.290 nan 0.000 0.527 112 I N 1.368 121.838 120.570 -0.166 0.000 2.441 112 I HA 0.389 4.558 4.170 -0.000 0.000 0.287 112 I C 0.649 176.705 176.117 -0.102 0.000 1.049 112 I CA -0.694 60.526 61.300 -0.133 0.000 1.381 112 I CB 1.395 39.288 38.000 -0.178 0.000 1.409 112 I HN -0.111 nan 8.210 nan 0.000 0.523 113 V N 6.056 125.993 119.914 0.038 0.000 2.547 113 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 113 V C 0.028 176.283 176.094 0.269 0.000 1.040 113 V CA -0.716 61.670 62.300 0.143 0.000 0.913 113 V CB 1.837 33.714 31.823 0.089 0.000 0.992 113 V HN 0.584 nan 8.190 nan 0.000 0.449 114 E N 3.202 123.626 120.200 0.374 0.000 2.171 114 E HA 0.439 4.789 4.350 -0.000 0.000 0.271 114 E C -1.145 175.398 176.600 -0.095 0.000 0.916 114 E CA -0.478 56.094 56.400 0.287 0.000 0.774 114 E CB 1.995 31.979 29.700 0.474 0.000 1.128 114 E HN 0.657 nan 8.360 nan 0.000 0.403 115 N N 2.776 121.319 118.700 -0.260 0.000 2.581 115 N HA 0.192 4.932 4.740 -0.000 0.000 0.279 115 N C -1.581 173.541 175.510 -0.647 0.000 1.124 115 N CA -0.099 52.704 53.050 -0.411 0.000 0.833 115 N CB 0.843 39.216 38.487 -0.190 0.000 1.338 115 N HN 0.336 nan 8.380 nan 0.000 0.533 116 E N 0.541 120.283 120.200 -0.765 0.000 2.430 116 E HA 0.417 4.766 4.350 -0.000 0.000 0.279 116 E C -1.189 175.160 176.600 -0.418 0.000 1.003 116 E CA -1.057 54.965 56.400 -0.630 0.000 0.801 116 E CB 2.124 31.468 29.700 -0.593 0.000 1.313 116 E HN 0.070 nan 8.360 nan 0.000 0.459 117 V N 1.198 120.960 119.914 -0.253 0.000 2.350 117 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 117 V C -0.667 175.386 176.094 -0.069 0.000 1.028 117 V CA -0.503 61.705 62.300 -0.153 0.000 0.860 117 V CB 0.947 32.723 31.823 -0.078 0.000 0.990 117 V HN 0.799 nan 8.190 nan 0.000 0.453 118 C N 9.273 128.560 119.300 -0.023 0.000 2.816 118 C HA 0.493 4.952 4.460 -0.000 0.000 0.255 118 C C -2.298 172.823 174.990 0.219 0.000 1.141 118 C CA -2.140 56.960 59.018 0.136 0.000 1.554 118 C CB 0.371 28.262 27.740 0.251 0.000 1.778 118 C HN 0.716 nan 8.230 nan 0.000 0.429 119 P HA 0.126 nan 4.420 nan 0.000 0.266 119 P C -0.498 176.854 177.300 0.085 0.000 1.195 119 P CA 0.592 63.740 63.100 0.081 0.000 0.768 119 P CB 0.895 32.650 31.700 0.093 0.000 0.838 120 V N 4.168 124.020 119.914 -0.104 0.000 2.483 120 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 120 V C 0.145 176.088 176.094 -0.251 0.000 1.035 120 V CA -0.233 62.078 62.300 0.018 0.000 0.896 120 V CB 0.674 32.539 31.823 0.070 0.000 0.986 120 V HN 0.377 nan 8.190 nan 0.000 0.447 121 F N 1.468 121.539 119.950 0.202 0.000 2.631 121 F HA 0.907 5.434 4.527 -0.000 0.000 0.328 121 F C 0.298 176.172 175.800 0.124 0.000 1.067 121 F CA -0.795 57.286 58.000 0.135 0.000 0.969 121 F CB 2.052 41.115 39.000 0.104 0.000 1.332 121 F HN 0.601 nan 8.300 nan 0.000 0.490 122 A N 0.652 123.589 122.820 0.195 0.000 2.486 122 A HA 0.977 5.297 4.320 -0.000 0.000 0.300 122 A C -1.501 175.991 177.584 -0.154 0.000 1.048 122 A CA -0.276 51.696 52.037 -0.108 0.000 0.696 122 A CB 1.491 20.137 19.000 -0.590 0.000 1.278 122 A HN 1.362 nan 8.150 nan 0.000 0.405 123 A N 1.519 124.284 122.820 -0.093 0.000 2.599 123 A HA 0.865 5.185 4.320 -0.000 0.000 0.290 123 A C -1.110 176.655 177.584 0.302 0.000 1.101 123 A CA -0.779 51.358 52.037 0.167 0.000 0.674 123 A CB 1.168 20.265 19.000 0.161 0.000 1.277 123 A HN 0.727 nan 8.150 nan 0.000 0.419 124 R N 0.745 121.465 120.500 0.366 0.000 2.532 124 R HA 0.585 4.925 4.340 -0.000 0.000 0.295 124 R C -0.307 176.137 176.300 0.241 0.000 0.968 124 R CA -0.136 56.175 56.100 0.351 0.000 0.916 124 R CB 1.653 32.135 30.300 0.303 0.000 1.124 124 R HN 0.943 nan 8.270 nan 0.000 0.463 125 T N -1.750 112.950 114.554 0.244 0.000 2.910 125 T HA 0.174 4.524 4.350 -0.000 0.000 0.293 125 T C 1.086 175.864 174.700 0.130 0.000 1.015 125 T CA -0.499 61.714 62.100 0.189 0.000 1.094 125 T CB 1.195 70.216 68.868 0.254 0.000 0.968 125 T HN 0.692 nan 8.240 nan 0.000 0.521 126 T N -1.972 112.640 114.554 0.096 0.000 3.091 126 T HA 0.412 4.762 4.350 -0.000 0.000 0.277 126 T C 0.503 175.233 174.700 0.050 0.000 0.996 126 T CA -0.006 62.133 62.100 0.065 0.000 0.897 126 T CB -0.311 68.591 68.868 0.056 0.000 1.109 126 T HN 0.960 nan 8.240 nan 0.000 0.534 127 S N 0.204 115.939 115.700 0.059 0.000 2.671 127 S HA 0.852 5.322 4.470 -0.000 0.000 0.277 127 S C -0.360 174.276 174.600 0.061 0.000 1.165 127 S CA -0.737 57.491 58.200 0.047 0.000 0.822 127 S CB 1.174 64.397 63.200 0.040 0.000 1.150 127 S HN 0.612 nan 8.310 nan 0.000 0.479 128 A N 0.622 123.471 122.820 0.049 0.000 2.366 128 A HA 0.634 4.954 4.320 -0.000 0.000 0.249 128 A C 0.063 177.684 177.584 0.062 0.000 1.084 128 A CA -0.656 51.418 52.037 0.062 0.000 0.794 128 A CB -0.293 18.734 19.000 0.046 0.000 1.034 128 A HN 0.804 nan 8.150 nan 0.000 0.491 129 L N 0.380 121.646 121.223 0.071 0.000 2.395 129 L HA 0.357 4.697 4.340 -0.000 0.000 0.269 129 L C 0.105 176.953 176.870 -0.037 0.000 1.133 129 L CA -0.110 54.722 54.840 -0.012 0.000 0.812 129 L CB 0.791 42.778 42.059 -0.120 0.000 1.125 129 L HN 0.731 nan 8.230 nan 0.000 0.452 130 Q N 3.061 122.821 119.800 -0.067 0.000 3.429 130 Q HA 0.336 4.676 4.340 -0.000 0.000 0.237 130 Q C -0.803 175.141 176.000 -0.094 0.000 0.932 130 Q CA -0.269 55.502 55.803 -0.053 0.000 0.731 130 Q CB 0.521 29.243 28.738 -0.027 0.000 1.383 130 Q HN 0.322 nan 8.270 nan 0.000 0.446 131 I N 1.673 122.168 120.570 -0.124 0.000 2.752 131 I HA -0.033 4.137 4.170 -0.000 0.000 0.289 131 I C 0.690 176.736 176.117 -0.119 0.000 1.197 131 I CA 0.332 61.545 61.300 -0.145 0.000 1.432 131 I CB 0.204 38.130 38.000 -0.123 0.000 1.359 131 I HN 0.492 nan 8.210 nan 0.000 0.571 132 N N 6.652 125.250 118.700 -0.170 0.000 2.437 132 N HA -0.017 4.723 4.740 -0.000 0.000 0.243 132 N C 1.026 176.447 175.510 -0.149 0.000 1.041 132 N CA -0.294 52.637 53.050 -0.198 0.000 0.940 132 N CB 0.667 38.922 38.487 -0.387 0.000 1.133 132 N HN 0.538 nan 8.380 nan 0.000 0.506 133 D N 2.416 122.762 120.400 -0.090 0.000 2.309 133 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 133 D C -0.115 176.150 176.300 -0.059 0.000 0.968 133 D CA 0.846 54.810 54.000 -0.060 0.000 0.882 133 D CB 0.281 41.062 40.800 -0.032 0.000 0.918 133 D HN 0.411 nan 8.370 nan 0.000 0.503 134 D N 0.257 120.615 120.400 -0.069 0.000 2.317 134 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 134 D C 1.510 177.788 176.300 -0.037 0.000 0.966 134 D CA 0.585 54.564 54.000 -0.034 0.000 0.876 134 D CB 0.309 41.109 40.800 -0.000 0.000 0.927 134 D HN 0.387 nan 8.370 nan 0.000 0.519 135 E N -0.296 119.849 120.200 -0.092 0.000 2.391 135 E HA 0.127 4.477 4.350 -0.000 0.000 0.206 135 E C 0.230 176.780 176.600 -0.083 0.000 0.851 135 E CA 0.241 56.597 56.400 -0.074 0.000 1.059 135 E CB 1.642 31.265 29.700 -0.127 0.000 1.065 135 E HN -0.018 nan 8.360 nan 0.000 0.512 136 V N 3.521 123.371 119.914 -0.107 0.000 2.483 136 V HA 0.216 4.336 4.120 -0.000 0.000 0.297 136 V C 0.877 176.914 176.094 -0.096 0.000 1.027 136 V CA -0.271 61.962 62.300 -0.112 0.000 0.855 136 V CB 1.553 33.306 31.823 -0.116 0.000 0.995 136 V HN 0.179 nan 8.190 nan 0.000 0.424 137 M N 0.527 120.048 119.600 -0.132 0.000 2.465 137 M HA 0.507 4.987 4.480 -0.000 0.000 0.249 137 M C -0.066 176.166 176.300 -0.115 0.000 1.130 137 M CA 0.855 56.086 55.300 -0.115 0.000 1.067 137 M CB 0.608 33.127 32.600 -0.134 0.000 1.394 137 M HN 0.553 nan 8.290 nan 0.000 0.483 138 D N 0.022 120.326 120.400 -0.160 0.000 2.683 138 D HA 0.391 5.031 4.640 -0.000 0.000 0.246 138 D C -1.982 174.302 176.300 -0.027 0.000 1.238 138 D CA -0.257 53.674 54.000 -0.115 0.000 0.759 138 D CB 1.715 42.387 40.800 -0.212 0.000 1.349 138 D HN 0.286 nan 8.370 nan 0.000 0.426 139 Y N -0.294 120.033 120.300 0.046 0.000 2.656 139 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 139 Y C -1.771 174.213 175.900 0.140 0.000 1.179 139 Y CA -0.827 57.324 58.100 0.084 0.000 1.050 139 Y CB 1.281 39.664 38.460 -0.129 0.000 1.308 139 Y HN 0.265 nan 8.280 nan 0.000 0.456 140 Q N 0.947 120.821 119.800 0.124 0.000 2.320 140 Q HA 0.419 4.758 4.340 -0.000 0.000 0.272 140 Q C -2.526 173.453 176.000 -0.035 0.000 1.023 140 Q CA -0.501 55.283 55.803 -0.031 0.000 0.855 140 Q CB 1.847 30.532 28.738 -0.088 0.000 1.367 140 Q HN 0.778 nan 8.270 nan 0.000 0.406 141 W N 3.857 125.224 121.300 0.112 0.000 2.335 141 W HA 0.628 5.288 4.660 -0.000 0.000 0.307 141 W C -0.513 176.025 176.519 0.030 0.000 1.117 141 W CA -0.254 57.144 57.345 0.088 0.000 1.228 141 W CB 0.982 30.509 29.460 0.112 0.000 1.240 141 W HN 0.677 nan 8.180 nan 0.000 0.468 142 C N 0.652 120.098 119.300 0.243 0.000 3.285 142 C HA 0.441 4.901 4.460 -0.000 0.000 0.320 142 C C -0.528 174.544 174.990 0.137 0.000 1.411 142 C CA -1.241 57.857 59.018 0.133 0.000 1.429 142 C CB 1.342 29.101 27.740 0.031 0.000 1.812 142 C HN 0.448 nan 8.230 nan 0.000 0.454 143 D N 1.053 121.512 120.400 0.099 0.000 2.308 143 D HA 0.197 4.836 4.640 -0.000 0.000 0.251 143 D C 0.883 177.234 176.300 0.086 0.000 1.127 143 D CA -0.177 53.886 54.000 0.106 0.000 0.876 143 D CB 1.343 42.189 40.800 0.077 0.000 1.176 143 D HN 0.572 nan 8.370 nan 0.000 0.446 144 L N 3.843 125.148 121.223 0.136 0.000 2.081 144 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 144 L C 2.074 178.940 176.870 -0.007 0.000 1.080 144 L CA 2.064 56.974 54.840 0.118 0.000 0.754 144 L CB -0.555 41.644 42.059 0.233 0.000 0.893 144 L HN 0.521 nan 8.230 nan 0.000 0.433 145 A N -0.699 122.099 122.820 -0.036 0.000 1.883 145 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 145 A C 2.018 179.468 177.584 -0.222 0.000 1.186 145 A CA 2.028 53.959 52.037 -0.176 0.000 0.624 145 A CB -0.895 18.049 19.000 -0.093 0.000 0.822 145 A HN 0.573 nan 8.150 nan 0.000 0.444 146 D N -0.242 120.145 120.400 -0.022 0.000 2.097 146 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 146 D C 2.113 178.402 176.300 -0.019 0.000 0.989 146 D CA 1.556 55.589 54.000 0.055 0.000 0.827 146 D CB -0.574 40.254 40.800 0.047 0.000 0.966 146 D HN 0.229 nan 8.370 nan 0.000 0.456 147 V N 1.427 121.295 119.914 -0.076 0.000 2.343 147 V HA -0.217 3.902 4.120 -0.000 0.000 0.247 147 V C 2.676 178.645 176.094 -0.209 0.000 1.051 147 V CA 1.141 63.345 62.300 -0.160 0.000 1.036 147 V CB -0.492 31.254 31.823 -0.127 0.000 0.654 147 V HN 0.200 nan 8.190 nan 0.000 0.451 148 L N -1.049 120.065 121.223 -0.181 0.000 2.083 148 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 148 L C 2.662 179.438 176.870 -0.156 0.000 1.083 148 L CA 1.332 56.051 54.840 -0.202 0.000 0.752 148 L CB -0.862 41.055 42.059 -0.236 0.000 0.899 148 L HN 0.418 nan 8.230 nan 0.000 0.433 149 H N -0.192 118.827 119.070 -0.085 0.000 2.357 149 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 149 H C 2.252 177.536 175.328 -0.074 0.000 1.082 149 H CA 1.378 57.388 56.048 -0.065 0.000 1.342 149 H CB -0.467 29.269 29.762 -0.044 0.000 1.389 149 H HN 0.307 nan 8.280 nan 0.000 0.511 150 G N 0.751 109.569 108.800 0.031 0.000 2.418 150 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 150 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 150 G C 1.922 176.818 174.900 -0.008 0.000 1.158 150 G CA 0.665 45.778 45.100 0.022 0.000 0.771 150 G HN 0.323 nan 8.290 nan 0.000 0.545 151 I N 1.078 121.503 120.570 -0.240 0.000 2.264 151 I HA -0.146 4.023 4.170 -0.000 0.000 0.248 151 I C 2.064 178.134 176.117 -0.079 0.000 1.111 151 I CA 1.220 62.368 61.300 -0.253 0.000 1.382 151 I CB -0.105 37.696 38.000 -0.333 0.000 1.060 151 I HN 0.107 nan 8.210 nan 0.000 0.418 152 D N 0.749 121.120 120.400 -0.048 0.000 2.194 152 D HA -0.046 4.594 4.640 -0.000 0.000 0.204 152 D C 2.185 178.487 176.300 0.003 0.000 0.964 152 D CA 1.297 55.292 54.000 -0.008 0.000 0.846 152 D CB 0.094 40.907 40.800 0.020 0.000 0.962 152 D HN 0.349 nan 8.370 nan 0.000 0.490 153 A N 0.599 123.417 122.820 -0.003 0.000 1.878 153 A HA -0.008 4.312 4.320 -0.000 0.000 0.213 153 A C 1.463 179.004 177.584 -0.071 0.000 1.192 153 A CA 1.396 53.428 52.037 -0.009 0.000 0.619 153 A CB -0.102 18.894 19.000 -0.005 0.000 0.837 153 A HN 0.252 nan 8.150 nan 0.000 0.446 154 T N -3.406 111.018 114.554 -0.215 0.000 3.418 154 T HA 0.403 4.753 4.350 -0.000 0.000 0.315 154 T C -1.948 172.306 174.700 -0.743 0.000 1.447 154 T CA -1.048 60.604 62.100 -0.747 0.000 1.641 154 T CB 1.432 69.684 68.868 -1.026 0.000 0.904 154 T HN 0.170 nan 8.240 nan 0.000 0.640 155 P HA -0.111 nan 4.420 nan 0.000 0.218 155 P C 1.705 178.958 177.300 -0.078 0.000 1.148 155 P CA 1.035 64.091 63.100 -0.074 0.000 0.822 155 P CB -0.214 31.495 31.700 0.014 0.000 0.784 156 W N 0.051 121.395 121.300 0.074 0.000 2.538 156 W HA 0.192 4.851 4.660 -0.001 0.000 0.254 156 W C 1.269 177.756 176.519 -0.054 0.000 1.249 156 W CA 0.496 57.857 57.345 0.027 0.000 1.253 156 W CB -1.640 27.832 29.460 0.021 0.000 1.130 156 W HN -0.044 nan 8.180 nan 0.000 0.618 157 A N -0.264 122.294 122.820 -0.435 0.000 2.275 157 A HA 0.340 4.660 4.320 -0.000 0.000 0.212 157 A C -0.138 176.951 177.584 -0.826 0.000 1.201 157 A CA 0.157 51.834 52.037 -0.599 0.000 0.843 157 A CB -0.561 17.785 19.000 -1.091 0.000 0.873 157 A HN 0.128 nan 8.150 nan 0.000 0.492 158 F N -1.039 118.847 119.950 -0.105 0.000 2.631 158 F HA 0.473 5.000 4.527 0.001 0.000 0.328 158 F C 0.931 176.567 175.800 -0.274 0.000 1.067 158 F CA -0.793 57.114 58.000 -0.154 0.000 0.969 158 F CB 1.086 39.962 39.000 -0.208 0.000 1.332 158 F HN -0.004 nan 8.300 nan 0.000 0.490 159 S N 1.989 117.490 115.700 -0.331 0.000 2.568 159 S HA 0.147 4.617 4.470 -0.000 0.000 0.282 159 S C -1.793 172.330 174.600 -0.796 0.000 1.338 159 S CA -0.801 56.844 58.200 -0.925 0.000 1.045 159 S CB 0.866 62.927 63.200 -1.898 0.000 0.873 159 S HN 0.486 nan 8.310 nan 0.000 0.516 160 P HA -0.082 nan 4.420 nan 0.000 0.217 160 P C 1.355 178.476 177.300 -0.297 0.000 1.150 160 P CA 1.426 64.335 63.100 -0.319 0.000 0.832 160 P CB -0.288 31.358 31.700 -0.090 0.000 0.787 161 W N -0.064 120.984 121.300 -0.419 0.000 2.402 161 W HA 0.054 4.714 4.660 -0.000 0.000 0.286 161 W C 2.402 178.747 176.519 -0.289 0.000 1.221 161 W CA 0.556 57.625 57.345 -0.460 0.000 1.257 161 W CB -1.684 27.369 29.460 -0.679 0.000 1.120 161 W HN -0.177 nan 8.180 nan 0.000 0.551 162 M N 1.140 120.410 119.600 -0.549 0.000 2.086 162 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 162 M C 1.783 178.052 176.300 -0.052 0.000 1.067 162 M CA 2.356 57.512 55.300 -0.239 0.000 1.116 162 M CB -0.504 31.825 32.600 -0.452 0.000 1.348 162 M HN 0.006 nan 8.290 nan 0.000 0.407 163 V N 1.240 121.069 119.914 -0.142 0.000 2.261 163 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 163 V C 2.482 178.557 176.094 -0.032 0.000 1.047 163 V CA 2.362 64.618 62.300 -0.074 0.000 1.015 163 V CB -0.763 31.034 31.823 -0.043 0.000 0.642 163 V HN 0.581 nan 8.190 nan 0.000 0.446 164 M N -0.766 118.825 119.600 -0.015 0.000 2.108 164 M HA -0.291 4.189 4.480 -0.000 0.000 0.261 164 M C 2.351 178.624 176.300 -0.045 0.000 1.066 164 M CA 1.992 57.322 55.300 0.050 0.000 1.107 164 M CB -0.537 32.193 32.600 0.217 0.000 1.356 164 M HN 0.381 nan 8.290 nan 0.000 0.406 165 Q N -0.082 119.589 119.800 -0.214 0.000 2.079 165 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 165 Q C 2.159 178.075 176.000 -0.139 0.000 0.974 165 Q CA 1.582 57.248 55.803 -0.228 0.000 0.840 165 Q CB -0.216 28.422 28.738 -0.168 0.000 0.898 165 Q HN 0.592 nan 8.270 nan 0.000 0.430 166 A N 0.615 123.370 122.820 -0.108 0.000 2.168 166 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 166 A C 2.017 179.505 177.584 -0.160 0.000 1.152 166 A CA 1.408 53.313 52.037 -0.220 0.000 0.716 166 A CB -0.421 18.507 19.000 -0.119 0.000 0.794 166 A HN 0.475 nan 8.150 nan 0.000 0.465 167 T N -2.395 112.103 114.554 -0.092 0.000 3.081 167 T HA 0.045 4.394 4.350 -0.000 0.000 0.250 167 T C 0.628 175.285 174.700 -0.073 0.000 1.100 167 T CA 0.019 62.080 62.100 -0.066 0.000 1.038 167 T CB -0.495 68.363 68.868 -0.017 0.000 0.962 167 T HN 0.397 nan 8.240 nan 0.000 0.516 168 N N 1.637 120.275 118.700 -0.104 0.000 2.442 168 N HA 0.092 4.832 4.740 -0.000 0.000 0.265 168 N C 1.217 176.593 175.510 -0.223 0.000 1.138 168 N CA -0.219 52.726 53.050 -0.175 0.000 0.956 168 N CB 1.017 39.294 38.487 -0.349 0.000 1.067 168 N HN 0.299 nan 8.380 nan 0.000 0.474 169 R N 3.305 123.701 120.500 -0.174 0.000 2.096 169 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 169 R C 0.886 177.075 176.300 -0.185 0.000 1.139 169 R CA 2.063 58.070 56.100 -0.153 0.000 0.952 169 R CB 0.152 30.385 30.300 -0.111 0.000 0.854 169 R HN 0.596 nan 8.270 nan 0.000 0.436 170 E N 0.038 120.097 120.200 -0.235 0.000 2.072 170 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 170 E C 1.826 178.275 176.600 -0.252 0.000 0.985 170 E CA 1.431 57.694 56.400 -0.228 0.000 0.801 170 E CB -0.321 29.231 29.700 -0.246 0.000 0.750 170 E HN 0.488 nan 8.360 nan 0.000 0.452 171 A N 0.970 123.577 122.820 -0.354 0.000 1.877 171 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 171 A C 2.181 179.588 177.584 -0.295 0.000 1.186 171 A CA 1.761 53.602 52.037 -0.327 0.000 0.620 171 A CB -0.511 18.268 19.000 -0.369 0.000 0.822 171 A HN 0.155 nan 8.150 nan 0.000 0.443 172 R N -0.021 120.312 120.500 -0.279 0.000 2.105 172 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 172 R C 2.011 178.206 176.300 -0.176 0.000 1.135 172 R CA 1.900 57.855 56.100 -0.242 0.000 0.967 172 R CB -0.217 29.964 30.300 -0.197 0.000 0.861 172 R HN 0.542 nan 8.270 nan 0.000 0.442 173 K N -0.352 119.956 120.400 -0.153 0.000 2.057 173 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 173 K C 2.248 178.793 176.600 -0.092 0.000 1.050 173 K CA 1.496 57.715 56.287 -0.112 0.000 0.935 173 K CB -0.012 32.426 32.500 -0.103 0.000 0.715 173 K HN 0.106 nan 8.250 nan 0.000 0.439 174 R N 0.875 121.319 120.500 -0.093 0.000 2.075 174 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 174 R C 2.241 178.559 176.300 0.030 0.000 1.126 174 R CA 0.922 57.009 56.100 -0.022 0.000 0.963 174 R CB -0.376 29.915 30.300 -0.015 0.000 0.858 174 R HN 0.102 nan 8.270 nan 0.000 0.435 175 L N 0.037 121.213 121.223 -0.079 0.000 2.042 175 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 175 L C 2.121 178.960 176.870 -0.051 0.000 1.076 175 L CA 1.325 56.127 54.840 -0.062 0.000 0.749 175 L CB -0.451 41.517 42.059 -0.153 0.000 0.893 175 L HN 0.204 nan 8.230 nan 0.000 0.432 176 S N -0.054 115.612 115.700 -0.057 0.000 2.399 176 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 176 S C 2.181 176.727 174.600 -0.090 0.000 1.022 176 S CA 1.097 59.263 58.200 -0.057 0.000 0.983 176 S CB -0.273 62.888 63.200 -0.065 0.000 0.803 176 S HN 0.513 nan 8.310 nan 0.000 0.480 177 A N 0.662 123.426 122.820 -0.094 0.000 1.972 177 A HA -0.005 4.314 4.320 -0.000 0.000 0.219 177 A C 1.532 178.927 177.584 -0.314 0.000 1.169 177 A CA 1.116 53.046 52.037 -0.178 0.000 0.635 177 A CB -0.721 18.166 19.000 -0.187 0.000 0.810 177 A HN 0.492 nan 8.150 nan 0.000 0.446 178 F N 0.688 120.361 119.950 -0.462 0.000 2.802 178 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 178 F C 2.410 177.885 175.800 -0.541 0.000 1.168 178 F CA 1.261 58.857 58.000 -0.674 0.000 1.433 178 F CB -0.312 37.840 39.000 -1.413 0.000 1.115 178 F HN 0.339 nan 8.300 nan 0.000 0.582 179 T N -3.183 111.267 114.554 -0.175 0.000 3.067 179 T HA -0.069 4.281 4.350 -0.000 0.000 0.261 179 T C 1.004 175.699 174.700 -0.008 0.000 1.110 179 T CA -0.090 62.010 62.100 0.001 0.000 1.113 179 T CB -0.219 68.675 68.868 0.043 0.000 0.917 179 T HN 0.266 nan 8.240 nan 0.000 0.499 180 Q N 1.155 120.910 119.800 -0.074 0.000 2.361 180 Q HA 0.218 4.558 4.340 -0.000 0.000 0.276 180 Q C -0.377 175.599 176.000 -0.040 0.000 1.022 180 Q CA -0.320 55.443 55.803 -0.066 0.000 0.898 180 Q CB 0.483 29.156 28.738 -0.109 0.000 1.246 180 Q HN 0.583 nan 8.270 nan 0.000 0.410 181 L N 3.892 125.099 121.223 -0.026 0.000 2.380 181 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 181 L C -0.804 176.048 176.870 -0.029 0.000 1.138 181 L CA -0.102 54.729 54.840 -0.016 0.000 0.832 181 L CB 0.404 42.455 42.059 -0.014 0.000 1.124 181 L HN 0.503 nan 8.230 nan 0.000 0.454 182 K N 6.278 126.665 120.400 -0.021 0.000 2.345 182 K HA 0.547 4.867 4.320 -0.000 0.000 0.255 182 K C -0.849 175.741 176.600 -0.016 0.000 0.934 182 K CA -0.477 55.795 56.287 -0.025 0.000 0.801 182 K CB 2.155 34.642 32.500 -0.022 0.000 1.137 182 K HN 0.617 nan 8.250 nan 0.000 0.424 183 L N 0.000 121.212 121.223 -0.019 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 183 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502