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 1wx0_1_G DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 4.378 124.620 120.200 0.071 0.000 2.360 2 E HA 0.396 4.746 4.350 0.000 0.000 0.269 2 E C -1.100 175.601 176.600 0.169 0.000 1.022 2 E CA -0.107 56.379 56.400 0.144 0.000 0.887 2 E CB 0.986 30.809 29.700 0.205 0.000 0.990 2 E HN 0.521 nan 8.360 nan 0.000 0.426 3 L N 3.587 124.970 121.223 0.266 0.000 2.295 3 L HA 0.406 4.746 4.340 0.000 0.000 0.285 3 L C -0.725 176.482 176.870 0.561 0.000 1.035 3 L CA -0.784 54.251 54.840 0.325 0.000 0.806 3 L CB 0.294 42.564 42.059 0.353 0.000 1.214 3 L HN 0.457 nan 8.230 nan 0.000 0.426 4 Y N 2.548 122.951 120.300 0.171 0.000 2.587 4 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 4 Y C -0.189 175.858 175.900 0.245 0.000 1.065 4 Y CA -1.079 57.103 58.100 0.135 0.000 1.126 4 Y CB 1.968 40.440 38.460 0.020 0.000 1.279 4 Y HN 0.347 nan 8.280 nan 0.000 0.489 5 L N 2.007 123.382 121.223 0.253 0.000 2.313 5 L HA 0.309 4.649 4.340 0.000 0.000 0.283 5 L C -0.817 176.120 176.870 0.111 0.000 1.013 5 L CA -0.736 54.210 54.840 0.176 0.000 0.816 5 L CB 1.340 43.389 42.059 -0.016 0.000 1.236 5 L HN 0.570 nan 8.230 nan 0.000 0.419 6 D N 2.600 123.067 120.400 0.110 0.000 2.494 6 D HA 0.336 4.976 4.640 0.000 0.000 0.217 6 D C -0.429 175.905 176.300 0.057 0.000 1.153 6 D CA 0.382 54.421 54.000 0.064 0.000 0.954 6 D CB 0.554 41.376 40.800 0.036 0.000 1.034 6 D HN 0.485 nan 8.370 nan 0.000 0.518 7 T N 0.736 115.314 114.554 0.039 0.000 2.663 7 T HA 0.590 4.940 4.350 0.000 0.000 0.305 7 T C -1.000 173.717 174.700 0.027 0.000 1.660 7 T CA 0.096 62.217 62.100 0.034 0.000 0.976 7 T CB 0.604 69.486 68.868 0.023 0.000 1.705 7 T HN 0.043 nan 8.240 nan 0.000 0.494 8 A N 0.824 123.676 122.820 0.054 0.000 2.628 8 A HA 0.567 4.887 4.320 0.000 0.000 0.267 8 A C 0.578 178.255 177.584 0.155 0.000 1.159 8 A CA 0.539 52.647 52.037 0.119 0.000 0.972 8 A CB 0.156 19.272 19.000 0.193 0.000 1.211 8 A HN 0.817 nan 8.150 nan 0.000 0.576 9 S N 0.518 116.244 115.700 0.044 0.000 2.455 9 S HA 0.380 4.850 4.470 0.000 0.000 0.278 9 S C 1.093 175.661 174.600 -0.054 0.000 1.216 9 S CA -0.491 57.709 58.200 0.001 0.000 1.055 9 S CB -0.066 63.097 63.200 -0.061 0.000 0.939 9 S HN 0.404 nan 8.310 nan 0.000 0.494 10 L N 4.113 125.313 121.223 -0.039 0.000 2.191 10 L HA -0.053 4.287 4.340 0.000 0.000 0.212 10 L C 2.641 179.441 176.870 -0.117 0.000 1.103 10 L CA 1.360 56.140 54.840 -0.100 0.000 0.769 10 L CB -0.243 41.762 42.059 -0.090 0.000 0.908 10 L HN 0.767 nan 8.230 nan 0.000 0.438 11 E N 0.149 120.280 120.200 -0.115 0.000 2.107 11 E HA -0.209 4.141 4.350 0.000 0.000 0.191 11 E C 1.909 178.400 176.600 -0.182 0.000 0.982 11 E CA 0.919 57.239 56.400 -0.132 0.000 0.809 11 E CB 0.174 29.800 29.700 -0.124 0.000 0.756 11 E HN 0.502 nan 8.360 nan 0.000 0.459 12 E N 0.535 120.592 120.200 -0.239 0.000 2.031 12 E HA -0.192 4.158 4.350 0.000 0.000 0.193 12 E C 2.237 178.730 176.600 -0.177 0.000 0.994 12 E CA 1.349 57.561 56.400 -0.314 0.000 0.800 12 E CB -0.130 29.372 29.700 -0.330 0.000 0.752 12 E HN 0.346 nan 8.360 nan 0.000 0.447 13 I N 0.661 121.125 120.570 -0.177 0.000 2.208 13 I HA -0.305 3.865 4.170 0.000 0.000 0.245 13 I C 2.677 178.662 176.117 -0.220 0.000 1.097 13 I CA 1.162 62.339 61.300 -0.205 0.000 1.363 13 I CB -0.240 37.649 38.000 -0.185 0.000 1.051 13 I HN 0.020 nan 8.210 nan 0.000 0.413 14 R N 0.654 121.046 120.500 -0.180 0.000 2.092 14 R HA -0.191 4.149 4.340 0.000 0.000 0.231 14 R C 2.296 178.496 176.300 -0.167 0.000 1.119 14 R CA 1.438 57.445 56.100 -0.154 0.000 0.970 14 R CB -0.122 30.108 30.300 -0.116 0.000 0.864 14 R HN 0.369 nan 8.270 nan 0.000 0.440 15 E N 0.152 120.241 120.200 -0.185 0.000 2.051 15 E HA -0.192 4.158 4.350 0.000 0.000 0.192 15 E C 1.671 177.979 176.600 -0.487 0.000 0.991 15 E CA 1.262 57.538 56.400 -0.207 0.000 0.799 15 E CB 0.091 29.722 29.700 -0.116 0.000 0.748 15 E HN 0.213 nan 8.360 nan 0.000 0.449 16 I N 1.285 121.458 120.570 -0.663 0.000 2.315 16 I HA -0.175 3.995 4.170 0.000 0.000 0.248 16 I C 2.590 178.375 176.117 -0.554 0.000 1.117 16 I CA 1.185 61.874 61.300 -1.020 0.000 1.404 16 I CB -1.672 35.660 38.000 -1.114 0.000 1.071 16 I HN 0.140 nan 8.210 nan 0.000 0.419 17 A N 1.100 123.713 122.820 -0.346 0.000 1.978 17 A HA -0.109 4.211 4.320 0.000 0.000 0.220 17 A C 2.559 180.097 177.584 -0.078 0.000 1.170 17 A CA 1.808 53.735 52.037 -0.184 0.000 0.636 17 A CB -0.655 18.250 19.000 -0.158 0.000 0.810 17 A HN 0.415 nan 8.150 nan 0.000 0.448 18 A N -1.381 121.397 122.820 -0.070 0.000 1.972 18 A HA -0.126 4.194 4.320 0.000 0.000 0.219 18 A C 1.804 179.522 177.584 0.222 0.000 1.169 18 A CA 1.384 53.459 52.037 0.063 0.000 0.635 18 A CB -0.747 18.304 19.000 0.085 0.000 0.810 18 A HN 0.737 nan 8.150 nan 0.000 0.446 19 W N -1.018 120.257 121.300 -0.041 0.000 2.465 19 W HA 0.256 4.916 4.660 -0.000 0.000 0.268 19 W C 1.768 178.282 176.519 -0.008 0.000 1.242 19 W CA 0.637 57.971 57.345 -0.018 0.000 1.248 19 W CB -1.049 28.402 29.460 -0.014 0.000 1.118 19 W HN 0.649 nan 8.180 nan 0.000 0.587 20 G N -0.091 108.823 108.800 0.189 0.000 2.136 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 20 G C 0.480 175.452 174.900 0.120 0.000 0.989 20 G CA 0.459 45.626 45.100 0.113 0.000 0.682 20 G HN 0.681 nan 8.290 nan 0.000 0.522 21 V N -2.745 117.261 119.914 0.154 0.000 3.276 21 V HA 0.733 4.853 4.120 0.000 0.000 0.319 21 V C 0.542 176.726 176.094 0.150 0.000 1.427 21 V CA -0.004 62.406 62.300 0.183 0.000 1.102 21 V CB 0.690 32.700 31.823 0.312 0.000 1.020 21 V HN 0.553 nan 8.190 nan 0.000 0.456 22 L N 1.204 122.444 121.223 0.028 0.000 2.260 22 L HA 0.603 4.943 4.340 0.000 0.000 0.289 22 L C 1.088 177.935 176.870 -0.039 0.000 1.057 22 L CA 0.823 55.640 54.840 -0.037 0.000 0.811 22 L CB 1.600 43.545 42.059 -0.190 0.000 1.184 22 L HN 0.204 nan 8.230 nan 0.000 0.429 23 S N 2.424 118.119 115.700 -0.008 0.000 2.497 23 S HA 0.563 5.033 4.470 0.000 0.000 0.218 23 S C 0.510 174.864 174.600 -0.411 0.000 1.023 23 S CA 0.314 58.484 58.200 -0.051 0.000 0.913 23 S CB 0.445 63.761 63.200 0.193 0.000 0.800 23 S HN 0.869 nan 8.310 nan 0.000 0.505 24 G N 0.150 108.431 108.800 -0.865 0.000 2.488 24 G HA2 0.547 4.507 3.960 0.000 0.000 0.301 24 G HA3 0.547 4.507 3.960 0.000 0.000 0.301 24 G C -2.087 172.254 174.900 -0.931 0.000 1.339 24 G CA -0.458 43.830 45.100 -1.354 0.000 0.803 24 G HN 0.056 nan 8.290 nan 0.000 0.482 25 V N 0.247 119.802 119.914 -0.599 0.000 2.888 25 V HA 0.771 4.891 4.120 0.000 0.000 0.309 25 V C -0.307 175.756 176.094 -0.052 0.000 1.114 25 V CA -0.405 61.766 62.300 -0.215 0.000 0.940 25 V CB 2.270 33.978 31.823 -0.191 0.000 1.021 25 V HN 1.289 nan 8.190 nan 0.000 0.426 26 T N -0.177 114.402 114.554 0.041 0.000 2.812 26 T HA 0.796 5.146 4.350 0.000 0.000 0.282 26 T C -0.316 174.402 174.700 0.030 0.000 0.990 26 T CA -0.517 61.612 62.100 0.049 0.000 0.960 26 T CB 1.630 70.536 68.868 0.064 0.000 0.948 26 T HN 0.918 nan 8.240 nan 0.000 0.438 27 T N 0.288 114.861 114.554 0.032 0.000 2.907 27 T HA 0.831 5.181 4.350 0.000 0.000 0.290 27 T C -0.891 173.856 174.700 0.079 0.000 1.066 27 T CA -0.940 61.191 62.100 0.051 0.000 1.012 27 T CB 1.723 70.616 68.868 0.041 0.000 1.184 27 T HN 0.927 nan 8.240 nan 0.000 0.522 28 N N -0.743 118.016 118.700 0.097 0.000 2.610 28 N HA 0.525 5.265 4.740 0.000 0.000 0.264 28 N C -2.785 172.796 175.510 0.117 0.000 1.348 28 N CA -1.957 51.157 53.050 0.107 0.000 0.819 28 N CB 0.960 39.506 38.487 0.098 0.000 1.521 28 N HN 0.223 nan 8.380 nan 0.000 0.497 29 P HA -0.222 nan 4.420 nan 0.000 0.215 29 P C 1.306 178.643 177.300 0.061 0.000 1.157 29 P CA 2.288 65.434 63.100 0.076 0.000 0.874 29 P CB -0.003 31.708 31.700 0.017 0.000 0.790 30 T N -1.762 112.824 114.554 0.053 0.000 2.803 30 T HA -0.142 4.208 4.350 0.000 0.000 0.269 30 T C 1.742 176.478 174.700 0.060 0.000 1.052 30 T CA 1.090 63.218 62.100 0.048 0.000 1.136 30 T CB -0.835 68.062 68.868 0.047 0.000 0.864 30 T HN -0.066 nan 8.240 nan 0.000 0.467 31 L N 0.296 121.563 121.223 0.074 0.000 2.044 31 L HA 0.011 4.351 4.340 0.000 0.000 0.205 31 L C 2.875 179.803 176.870 0.096 0.000 1.075 31 L CA 0.885 55.773 54.840 0.079 0.000 0.747 31 L CB -0.454 41.653 42.059 0.080 0.000 0.903 31 L HN 0.176 nan 8.230 nan 0.000 0.435 32 V N 0.130 120.114 119.914 0.116 0.000 2.407 32 V HA -0.296 3.824 4.120 0.000 0.000 0.248 32 V C 2.720 178.883 176.094 0.113 0.000 1.055 32 V CA 1.781 64.162 62.300 0.136 0.000 1.049 32 V CB -0.809 31.139 31.823 0.207 0.000 0.662 32 V HN 0.483 nan 8.190 nan 0.000 0.455 33 A N -0.304 122.555 122.820 0.064 0.000 1.902 33 A HA -0.221 4.099 4.320 0.000 0.000 0.217 33 A C 2.284 179.925 177.584 0.095 0.000 1.181 33 A CA 1.810 53.875 52.037 0.046 0.000 0.623 33 A CB -0.392 18.618 19.000 0.015 0.000 0.818 33 A HN 0.544 nan 8.150 nan 0.000 0.443 34 K N -0.337 120.110 120.400 0.078 0.000 2.148 34 K HA 0.012 4.332 4.320 0.000 0.000 0.204 34 K C 2.211 178.852 176.600 0.068 0.000 1.050 34 K CA 0.921 57.246 56.287 0.064 0.000 0.942 34 K CB -0.247 32.282 32.500 0.048 0.000 0.724 34 K HN 0.447 nan 8.250 nan 0.000 0.446 35 A N 0.671 123.545 122.820 0.091 0.000 1.929 35 A HA -0.074 4.246 4.320 0.000 0.000 0.216 35 A C 1.863 179.451 177.584 0.008 0.000 1.176 35 A CA 1.004 53.068 52.037 0.046 0.000 0.628 35 A CB -0.548 18.485 19.000 0.054 0.000 0.816 35 A HN 0.195 nan 8.150 nan 0.000 0.444 36 F N -0.155 119.722 119.950 -0.122 0.000 2.259 36 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 36 F C 2.654 178.420 175.800 -0.057 0.000 1.088 36 F CA 0.737 58.673 58.000 -0.107 0.000 1.358 36 F CB 0.074 39.024 39.000 -0.084 0.000 1.040 36 F HN 0.277 nan 8.300 nan 0.000 0.505 37 A N -0.171 122.728 122.820 0.131 0.000 1.968 37 A HA 0.010 4.330 4.320 0.000 0.000 0.217 37 A C 2.311 179.908 177.584 0.020 0.000 1.169 37 A CA 1.231 53.308 52.037 0.067 0.000 0.638 37 A CB -1.012 18.022 19.000 0.056 0.000 0.812 37 A HN 0.282 nan 8.150 nan 0.000 0.446 38 A N -0.791 122.031 122.820 0.002 0.000 1.978 38 A HA 0.006 4.326 4.320 0.000 0.000 0.220 38 A C 1.392 178.954 177.584 -0.038 0.000 1.170 38 A CA 1.580 53.605 52.037 -0.020 0.000 0.636 38 A CB -0.145 18.836 19.000 -0.032 0.000 0.810 38 A HN 0.408 nan 8.150 nan 0.000 0.448 39 K N -2.286 118.077 120.400 -0.062 0.000 2.416 39 K HA 0.556 4.876 4.320 0.000 0.000 0.244 39 K C 0.819 177.392 176.600 -0.045 0.000 1.044 39 K CA 0.235 56.476 56.287 -0.077 0.000 0.972 39 K CB 0.583 32.996 32.500 -0.144 0.000 1.286 39 K HN 0.017 nan 8.250 nan 0.000 0.500 40 G N 0.817 109.593 108.800 -0.040 0.000 3.702 40 G HA2 0.068 4.028 3.960 0.000 0.000 0.288 40 G HA3 0.068 4.028 3.960 0.000 0.000 0.288 40 G C -0.552 174.349 174.900 0.001 0.000 1.193 40 G CA -0.210 44.884 45.100 -0.010 0.000 0.952 40 G HN 0.229 nan 8.290 nan 0.000 0.544 41 E N 0.585 120.776 120.200 -0.015 0.000 2.301 41 E HA 0.485 4.835 4.350 0.000 0.000 0.275 41 E C 0.077 176.802 176.600 0.208 0.000 1.030 41 E CA -0.330 56.083 56.400 0.022 0.000 0.852 41 E CB 1.981 31.562 29.700 -0.197 0.000 1.060 41 E HN 0.173 nan 8.360 nan 0.000 0.401 42 A N 2.530 125.480 122.820 0.216 0.000 2.331 42 A HA 0.280 4.600 4.320 0.000 0.000 0.283 42 A C -0.285 177.473 177.584 0.291 0.000 1.142 42 A CA -0.584 51.576 52.037 0.204 0.000 0.812 42 A CB 0.284 19.348 19.000 0.107 0.000 1.074 42 A HN 0.420 nan 8.150 nan 0.000 0.497 43 L N 3.873 125.134 121.223 0.064 0.000 2.356 43 L HA 0.384 4.724 4.340 0.000 0.000 0.282 43 L C 0.492 177.276 176.870 -0.143 0.000 1.132 43 L CA 0.675 55.350 54.840 -0.275 0.000 0.923 43 L CB -0.389 41.424 42.059 -0.410 0.000 1.278 43 L HN 0.750 nan 8.230 nan 0.000 0.436 44 T N -0.854 113.686 114.554 -0.023 0.000 2.887 44 T HA 0.317 4.667 4.350 0.000 0.000 0.288 44 T C 0.844 175.578 174.700 0.057 0.000 1.021 44 T CA -0.387 61.715 62.100 0.003 0.000 1.000 44 T CB 1.570 70.465 68.868 0.045 0.000 1.034 44 T HN 0.554 nan 8.240 nan 0.000 0.467 45 E N 1.096 121.306 120.200 0.017 0.000 2.132 45 E HA -0.387 3.963 4.350 0.000 0.000 0.218 45 E C 1.660 178.355 176.600 0.158 0.000 1.058 45 E CA 2.423 58.865 56.400 0.070 0.000 0.882 45 E CB -0.121 29.594 29.700 0.025 0.000 0.774 45 E HN 0.895 nan 8.360 nan 0.000 0.467 46 E N -0.601 119.671 120.200 0.120 0.000 2.110 46 E HA -0.196 4.154 4.350 0.000 0.000 0.193 46 E C 1.910 178.611 176.600 0.167 0.000 0.988 46 E CA 1.039 57.513 56.400 0.124 0.000 0.804 46 E CB -0.179 29.574 29.700 0.088 0.000 0.745 46 E HN 0.400 nan 8.360 nan 0.000 0.458 47 A N 0.415 123.361 122.820 0.210 0.000 1.897 47 A HA -0.128 4.192 4.320 0.000 0.000 0.215 47 A C 1.964 179.796 177.584 0.413 0.000 1.181 47 A CA 1.009 53.229 52.037 0.305 0.000 0.620 47 A CB -0.823 18.419 19.000 0.405 0.000 0.821 47 A HN 0.472 nan 8.150 nan 0.000 0.443 48 F N 1.116 121.157 119.950 0.152 0.000 2.069 48 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 48 F C 2.583 178.472 175.800 0.149 0.000 1.113 48 F CA 1.434 59.480 58.000 0.076 0.000 1.214 48 F CB -0.520 38.434 39.000 -0.076 0.000 0.978 48 F HN 0.251 nan 8.300 nan 0.000 0.474 49 A N 0.290 123.254 122.820 0.239 0.000 1.883 49 A HA -0.105 4.215 4.320 0.000 0.000 0.217 49 A C 2.403 180.024 177.584 0.061 0.000 1.186 49 A CA 2.002 54.112 52.037 0.121 0.000 0.624 49 A CB -1.647 17.442 19.000 0.148 0.000 0.822 49 A HN 0.526 nan 8.150 nan 0.000 0.444 50 A N -1.170 121.715 122.820 0.107 0.000 1.940 50 A HA -0.206 4.114 4.320 0.000 0.000 0.219 50 A C 2.024 179.643 177.584 0.058 0.000 1.176 50 A CA 2.216 54.301 52.037 0.079 0.000 0.631 50 A CB -0.816 18.242 19.000 0.098 0.000 0.814 50 A HN 0.792 nan 8.150 nan 0.000 0.446 51 H N -0.401 118.667 119.070 -0.003 0.000 2.363 51 H HA 0.106 4.662 4.556 -0.000 0.000 0.301 51 H C 1.736 176.981 175.328 -0.139 0.000 1.074 51 H CA 1.635 57.657 56.048 -0.043 0.000 1.354 51 H CB -0.156 29.666 29.762 0.099 0.000 1.397 51 H HN 0.359 nan 8.280 nan 0.000 0.516 52 L N -0.242 120.854 121.223 -0.212 0.000 2.093 52 L HA -0.108 4.232 4.340 0.000 0.000 0.208 52 L C 2.708 179.421 176.870 -0.262 0.000 1.085 52 L CA 1.374 56.040 54.840 -0.291 0.000 0.755 52 L CB -0.365 41.523 42.059 -0.285 0.000 0.904 52 L HN 0.251 nan 8.230 nan 0.000 0.435 53 R N 0.351 120.749 120.500 -0.170 0.000 2.096 53 R HA -0.154 4.186 4.340 0.000 0.000 0.235 53 R C 2.318 178.493 176.300 -0.208 0.000 1.127 53 R CA 1.341 57.351 56.100 -0.150 0.000 0.968 53 R CB -0.166 30.133 30.300 -0.003 0.000 0.861 53 R HN 0.335 nan 8.270 nan 0.000 0.440 54 A N 0.750 123.448 122.820 -0.205 0.000 1.930 54 A HA -0.104 4.216 4.320 0.000 0.000 0.217 54 A C 2.092 179.511 177.584 -0.276 0.000 1.175 54 A CA 1.195 53.105 52.037 -0.212 0.000 0.627 54 A CB -0.412 18.461 19.000 -0.212 0.000 0.815 54 A HN 0.337 nan 8.150 nan 0.000 0.443 55 I N -0.567 119.786 120.570 -0.361 0.000 2.142 55 I HA -0.344 3.826 4.170 0.000 0.000 0.240 55 I C 2.576 178.509 176.117 -0.307 0.000 1.078 55 I CA 1.274 62.370 61.300 -0.340 0.000 1.343 55 I CB -0.584 37.203 38.000 -0.355 0.000 1.046 55 I HN 0.386 nan 8.210 nan 0.000 0.405 56 C N 0.854 119.927 119.300 -0.378 0.000 2.393 56 C HA -0.162 4.298 4.460 0.000 0.000 0.276 56 C C 2.746 177.529 174.990 -0.345 0.000 1.215 56 C CA 0.801 59.532 59.018 -0.479 0.000 1.743 56 C CB -1.088 26.020 27.740 -1.054 0.000 2.044 56 C HN 0.504 nan 8.230 nan 0.000 0.464 57 E N 0.573 120.601 120.200 -0.286 0.000 2.118 57 E HA -0.162 4.188 4.350 0.000 0.000 0.195 57 E C 2.085 178.612 176.600 -0.123 0.000 0.992 57 E CA 1.896 58.216 56.400 -0.134 0.000 0.804 57 E CB -0.862 28.786 29.700 -0.087 0.000 0.741 57 E HN 0.685 nan 8.360 nan 0.000 0.458 58 T N 1.033 115.492 114.554 -0.158 0.000 2.732 58 T HA -0.047 4.303 4.350 0.000 0.000 0.261 58 T C 2.262 176.876 174.700 -0.143 0.000 1.040 58 T CA 1.200 63.215 62.100 -0.142 0.000 1.145 58 T CB -0.272 68.498 68.868 -0.163 0.000 0.866 58 T HN -0.019 nan 8.240 nan 0.000 0.427 59 V N 0.835 120.643 119.914 -0.176 0.000 2.379 59 V HA 0.141 4.261 4.120 0.000 0.000 0.245 59 V C 2.151 178.162 176.094 -0.139 0.000 1.044 59 V CA 1.290 63.483 62.300 -0.178 0.000 1.036 59 V CB -1.513 30.174 31.823 -0.228 0.000 0.664 59 V HN 0.745 nan 8.190 nan 0.000 0.453 60 G N -0.069 108.656 108.800 -0.124 0.000 2.221 60 G HA2 -0.013 3.947 3.960 0.000 0.000 0.265 60 G HA3 -0.013 3.947 3.960 0.000 0.000 0.265 60 G C 0.279 175.139 174.900 -0.067 0.000 1.041 60 G CA 0.440 45.497 45.100 -0.071 0.000 0.807 60 G HN 1.179 nan 8.290 nan 0.000 0.502 61 G N -1.093 107.641 108.800 -0.110 0.000 2.687 61 G HA2 0.845 4.805 3.960 0.000 0.000 0.291 61 G HA3 0.845 4.805 3.960 0.000 0.000 0.291 61 G C -3.015 171.807 174.900 -0.130 0.000 1.420 61 G CA -0.385 44.649 45.100 -0.109 0.000 0.796 61 G HN 0.261 nan 8.290 nan 0.000 0.485 62 P HA 0.326 nan 4.420 nan 0.000 0.269 62 P C -0.657 176.534 177.300 -0.181 0.000 1.209 62 P CA -0.026 63.031 63.100 -0.073 0.000 0.776 62 P CB 1.525 33.247 31.700 0.038 0.000 0.876 63 V N 2.557 122.400 119.914 -0.118 0.000 2.525 63 V HA 0.198 4.318 4.120 0.000 0.000 0.299 63 V C 0.154 176.209 176.094 -0.065 0.000 1.034 63 V CA -0.450 61.771 62.300 -0.132 0.000 0.863 63 V CB 1.826 33.550 31.823 -0.165 0.000 0.999 63 V HN 0.471 nan 8.190 nan 0.000 0.423 64 S N 3.706 119.381 115.700 -0.043 0.000 2.475 64 S HA 0.764 5.234 4.470 0.000 0.000 0.281 64 S C 0.169 174.778 174.600 0.014 0.000 1.198 64 S CA -0.346 57.846 58.200 -0.014 0.000 1.063 64 S CB 1.395 64.588 63.200 -0.013 0.000 0.972 64 S HN 1.049 nan 8.310 nan 0.000 0.486 65 A N 2.833 125.677 122.820 0.041 0.000 2.343 65 A HA 0.605 4.925 4.320 0.000 0.000 0.316 65 A C -0.347 177.297 177.584 0.099 0.000 1.104 65 A CA -0.756 51.332 52.037 0.086 0.000 0.768 65 A CB 0.807 19.873 19.000 0.110 0.000 1.213 65 A HN 0.768 nan 8.150 nan 0.000 0.456 66 E N 1.466 121.736 120.200 0.117 0.000 2.259 66 E HA 0.444 4.794 4.350 0.000 0.000 0.281 66 E C 0.043 176.689 176.600 0.077 0.000 1.027 66 E CA -0.558 55.898 56.400 0.092 0.000 0.838 66 E CB 1.108 30.862 29.700 0.091 0.000 1.066 66 E HN 0.714 nan 8.360 nan 0.000 0.401 67 V N 2.021 121.968 119.914 0.055 0.000 2.953 67 V HA 0.356 4.476 4.120 0.000 0.000 0.304 67 V C 0.697 176.800 176.094 0.014 0.000 1.073 67 V CA 0.485 62.804 62.300 0.031 0.000 1.064 67 V CB 1.429 33.269 31.823 0.029 0.000 1.047 67 V HN 0.934 nan 8.190 nan 0.000 0.478 68 T N -0.499 114.049 114.554 -0.011 0.000 2.955 68 T HA 0.483 4.833 4.350 0.000 0.000 0.251 68 T C 0.950 175.640 174.700 -0.017 0.000 1.002 68 T CA 0.504 62.592 62.100 -0.020 0.000 0.970 68 T CB -0.071 68.768 68.868 -0.048 0.000 1.091 68 T HN 1.551 nan 8.240 nan 0.000 0.495 69 A N 1.206 124.016 122.820 -0.016 0.000 2.475 69 A HA 0.574 4.894 4.320 0.000 0.000 0.239 69 A C 0.907 178.488 177.584 -0.006 0.000 1.087 69 A CA -0.013 52.017 52.037 -0.013 0.000 0.779 69 A CB -0.072 18.922 19.000 -0.010 0.000 1.036 69 A HN 0.527 nan 8.150 nan 0.000 0.506 70 L N -0.498 120.721 121.223 -0.006 0.000 2.858 70 L HA 0.211 4.551 4.340 0.000 0.000 0.251 70 L C 0.238 177.107 176.870 -0.001 0.000 1.149 70 L CA 0.232 55.070 54.840 -0.003 0.000 0.955 70 L CB 0.129 42.184 42.059 -0.007 0.000 1.289 70 L HN 0.728 nan 8.230 nan 0.000 0.542 71 E N -0.056 120.143 120.200 -0.001 0.000 2.171 71 E HA 0.418 4.768 4.350 0.000 0.000 0.271 71 E C 0.541 177.143 176.600 0.003 0.000 0.916 71 E CA 0.013 56.413 56.400 0.000 0.000 0.774 71 E CB 2.322 32.021 29.700 -0.002 0.000 1.128 71 E HN 0.089 nan 8.360 nan 0.000 0.403 72 A N 3.282 126.106 122.820 0.006 0.000 1.869 72 A HA -0.328 3.992 4.320 0.000 0.000 0.218 72 A C 1.992 179.581 177.584 0.008 0.000 1.203 72 A CA 2.289 54.332 52.037 0.009 0.000 0.638 72 A CB -0.494 18.512 19.000 0.009 0.000 0.831 72 A HN 0.855 nan 8.150 nan 0.000 0.450 73 E N -0.550 119.653 120.200 0.006 0.000 2.097 73 E HA -0.176 4.174 4.350 0.000 0.000 0.196 73 E C 2.101 178.704 176.600 0.004 0.000 1.000 73 E CA 1.281 57.685 56.400 0.005 0.000 0.804 73 E CB -0.273 29.429 29.700 0.003 0.000 0.740 73 E HN 0.589 nan 8.360 nan 0.000 0.454 74 A N 0.444 123.265 122.820 0.002 0.000 1.929 74 A HA -0.138 4.182 4.320 0.000 0.000 0.216 74 A C 2.153 179.738 177.584 0.002 0.000 1.176 74 A CA 1.409 53.445 52.037 -0.001 0.000 0.628 74 A CB -0.415 18.582 19.000 -0.005 0.000 0.816 74 A HN 0.273 nan 8.150 nan 0.000 0.444 75 M N -0.544 119.060 119.600 0.006 0.000 2.117 75 M HA -0.140 4.340 4.480 0.000 0.000 0.262 75 M C 2.077 178.387 176.300 0.017 0.000 1.065 75 M CA 1.428 56.735 55.300 0.012 0.000 1.114 75 M CB -0.577 32.032 32.600 0.015 0.000 1.361 75 M HN 0.239 nan 8.290 nan 0.000 0.408 76 V N 0.595 120.519 119.914 0.016 0.000 2.295 76 V HA -0.267 3.853 4.120 0.000 0.000 0.246 76 V C 2.707 178.812 176.094 0.018 0.000 1.049 76 V CA 2.088 64.399 62.300 0.018 0.000 1.024 76 V CB -1.333 30.499 31.823 0.015 0.000 0.648 76 V HN 0.530 nan 8.190 nan 0.000 0.447 77 A N -0.632 122.195 122.820 0.013 0.000 1.877 77 A HA -0.288 4.032 4.320 0.000 0.000 0.216 77 A C 2.285 179.878 177.584 0.014 0.000 1.186 77 A CA 2.102 54.145 52.037 0.012 0.000 0.620 77 A CB -0.564 18.440 19.000 0.005 0.000 0.822 77 A HN 0.604 nan 8.150 nan 0.000 0.443 78 E N -0.839 119.368 120.200 0.012 0.000 2.110 78 E HA -0.119 4.231 4.350 0.000 0.000 0.193 78 E C 2.086 178.705 176.600 0.031 0.000 0.988 78 E CA 0.853 57.261 56.400 0.014 0.000 0.804 78 E CB -0.335 29.367 29.700 0.004 0.000 0.745 78 E HN 0.571 nan 8.360 nan 0.000 0.458 79 G N 0.656 109.476 108.800 0.033 0.000 2.418 79 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 79 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 79 G C 1.575 176.503 174.900 0.045 0.000 1.158 79 G CA 0.604 45.730 45.100 0.044 0.000 0.771 79 G HN 0.153 nan 8.290 nan 0.000 0.545 80 R N -0.046 120.476 120.500 0.036 0.000 2.073 80 R HA 0.022 4.362 4.340 0.000 0.000 0.234 80 R C 2.850 179.174 176.300 0.040 0.000 1.134 80 R CA 1.206 57.327 56.100 0.035 0.000 0.952 80 R CB -0.257 30.059 30.300 0.026 0.000 0.850 80 R HN 0.257 nan 8.270 nan 0.000 0.433 81 R N 0.484 121.008 120.500 0.040 0.000 2.081 81 R HA -0.101 4.239 4.340 0.000 0.000 0.235 81 R C 2.376 178.719 176.300 0.070 0.000 1.131 81 R CA 1.214 57.343 56.100 0.048 0.000 0.960 81 R CB -0.445 29.880 30.300 0.041 0.000 0.856 81 R HN 0.229 nan 8.270 nan 0.000 0.436 82 L N 0.213 121.484 121.223 0.079 0.000 2.046 82 L HA -0.161 4.179 4.340 0.000 0.000 0.208 82 L C 2.708 179.631 176.870 0.089 0.000 1.077 82 L CA 1.293 56.196 54.840 0.105 0.000 0.747 82 L CB -0.588 41.535 42.059 0.108 0.000 0.896 82 L HN 0.238 nan 8.230 nan 0.000 0.432 83 A N -0.089 122.774 122.820 0.072 0.000 1.933 83 A HA -0.144 4.176 4.320 0.000 0.000 0.218 83 A C 2.492 180.111 177.584 0.058 0.000 1.175 83 A CA 1.596 53.672 52.037 0.065 0.000 0.628 83 A CB -0.630 18.403 19.000 0.054 0.000 0.814 83 A HN 0.408 nan 8.150 nan 0.000 0.444 84 A N 0.259 123.110 122.820 0.052 0.000 2.015 84 A HA -0.067 4.253 4.320 0.000 0.000 0.219 84 A C 2.087 179.701 177.584 0.049 0.000 1.163 84 A CA 1.300 53.362 52.037 0.040 0.000 0.646 84 A CB -0.688 18.334 19.000 0.036 0.000 0.806 84 A HN 0.968 nan 8.150 nan 0.000 0.448 85 I N -3.026 117.590 120.570 0.077 0.000 2.567 85 I HA -0.088 4.082 4.170 0.000 0.000 0.257 85 I C 0.597 176.799 176.117 0.142 0.000 1.184 85 I CA 1.531 62.888 61.300 0.095 0.000 1.451 85 I CB -0.053 38.009 38.000 0.102 0.000 1.089 85 I HN 0.430 nan 8.210 nan 0.000 0.441 86 H N 0.177 119.251 119.070 0.007 0.000 3.081 86 H HA 0.195 4.751 4.556 -0.000 0.000 0.322 86 H C -2.519 172.809 175.328 0.001 0.000 1.266 86 H CA -0.770 55.275 56.048 -0.004 0.000 1.279 86 H CB 1.724 31.473 29.762 -0.022 0.000 1.954 86 H HN -0.209 nan 8.280 nan 0.000 0.530 87 P HA -0.051 nan 4.420 nan 0.000 0.226 87 P C 0.366 177.741 177.300 0.125 0.000 1.153 87 P CA 0.816 63.877 63.100 -0.065 0.000 0.777 87 P CB 0.546 32.140 31.700 -0.177 0.000 0.794 88 N N -0.356 118.584 118.700 0.399 0.000 2.398 88 N HA 0.109 4.849 4.740 0.000 0.000 0.188 88 N C 0.760 176.340 175.510 0.117 0.000 1.122 88 N CA 0.076 53.258 53.050 0.219 0.000 0.866 88 N CB -0.336 38.243 38.487 0.153 0.000 0.970 88 N HN 0.247 nan 8.380 nan 0.000 0.462 89 I N 1.129 121.781 120.570 0.137 0.000 2.556 89 I HA 0.018 4.189 4.170 0.000 0.000 0.284 89 I C -0.217 175.941 176.117 0.068 0.000 1.114 89 I CA -0.150 61.192 61.300 0.071 0.000 1.418 89 I CB 0.714 38.763 38.000 0.081 0.000 1.394 89 I HN -0.267 nan 8.210 nan 0.000 0.552 90 V N 7.737 127.676 119.914 0.043 0.000 2.417 90 V HA 0.227 4.347 4.120 0.000 0.000 0.291 90 V C 0.109 176.234 176.094 0.052 0.000 1.024 90 V CA -0.733 61.599 62.300 0.054 0.000 0.861 90 V CB 1.825 33.642 31.823 -0.009 0.000 0.985 90 V HN 0.354 nan 8.190 nan 0.000 0.436 91 V N 5.331 125.288 119.914 0.072 0.000 2.455 91 V HA 0.228 4.348 4.120 0.000 0.000 0.273 91 V C 0.328 176.464 176.094 0.069 0.000 1.045 91 V CA -0.309 62.033 62.300 0.069 0.000 0.976 91 V CB 1.065 32.929 31.823 0.068 0.000 0.993 91 V HN 0.840 nan 8.190 nan 0.000 0.475 92 K N 5.850 126.288 120.400 0.064 0.000 2.211 92 K HA 0.671 4.991 4.320 0.000 0.000 0.275 92 K C -1.157 175.482 176.600 0.065 0.000 1.024 92 K CA -0.451 55.875 56.287 0.066 0.000 0.887 92 K CB 0.741 33.280 32.500 0.065 0.000 1.084 92 K HN 0.613 nan 8.250 nan 0.000 0.463 93 L N 5.799 127.061 121.223 0.065 0.000 2.354 93 L HA 0.603 4.943 4.340 0.000 0.000 0.264 93 L C -2.239 174.663 176.870 0.054 0.000 1.008 93 L CA -2.519 52.354 54.840 0.054 0.000 0.819 93 L CB 2.181 44.270 42.059 0.049 0.000 1.339 93 L HN 0.645 nan 8.230 nan 0.000 0.420 94 P HA 0.108 nan 4.420 nan 0.000 0.278 94 P C -0.730 176.592 177.300 0.036 0.000 1.238 94 P CA -0.338 62.784 63.100 0.037 0.000 0.794 94 P CB 0.936 32.652 31.700 0.026 0.000 0.955 95 T N 2.664 117.242 114.554 0.039 0.000 2.987 95 T HA 0.352 4.702 4.350 0.000 0.000 0.288 95 T C 0.564 175.286 174.700 0.038 0.000 0.981 95 T CA 0.157 62.282 62.100 0.041 0.000 1.031 95 T CB -0.843 68.053 68.868 0.045 0.000 0.976 95 T HN 0.585 nan 8.240 nan 0.000 0.612 96 T N -0.466 114.106 114.554 0.030 0.000 2.787 96 T HA 0.434 4.784 4.350 0.000 0.000 0.297 96 T C 0.904 175.616 174.700 0.020 0.000 1.221 96 T CA -1.021 61.093 62.100 0.023 0.000 1.006 96 T CB 1.611 70.488 68.868 0.016 0.000 1.328 96 T HN 0.225 nan 8.240 nan 0.000 0.509 97 E N 0.292 120.502 120.200 0.016 0.000 2.049 97 E HA -0.188 4.162 4.350 0.000 0.000 0.198 97 E C 1.913 178.522 176.600 0.013 0.000 1.007 97 E CA 1.580 57.989 56.400 0.014 0.000 0.809 97 E CB -0.016 29.690 29.700 0.010 0.000 0.749 97 E HN 0.591 nan 8.360 nan 0.000 0.450 98 E N -0.051 120.156 120.200 0.012 0.000 2.077 98 E HA -0.130 4.220 4.350 0.000 0.000 0.193 98 E C 2.233 178.842 176.600 0.016 0.000 0.989 98 E CA 1.093 57.499 56.400 0.012 0.000 0.800 98 E CB -0.518 29.187 29.700 0.009 0.000 0.746 98 E HN 0.369 nan 8.360 nan 0.000 0.452 99 G N 1.108 109.919 108.800 0.019 0.000 2.422 99 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 99 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 99 G C 1.567 176.482 174.900 0.026 0.000 1.146 99 G CA 0.394 45.508 45.100 0.024 0.000 0.769 99 G HN 0.136 nan 8.290 nan 0.000 0.547 100 L N 0.597 121.835 121.223 0.024 0.000 2.056 100 L HA 0.069 4.409 4.340 0.000 0.000 0.207 100 L C 2.781 179.663 176.870 0.020 0.000 1.078 100 L CA 1.489 56.343 54.840 0.023 0.000 0.749 100 L CB -0.673 41.398 42.059 0.021 0.000 0.901 100 L HN 0.201 nan 8.230 nan 0.000 0.433 101 K N -0.927 119.484 120.400 0.018 0.000 2.057 101 K HA -0.138 4.182 4.320 0.000 0.000 0.207 101 K C 2.086 178.696 176.600 0.017 0.000 1.049 101 K CA 1.431 57.727 56.287 0.015 0.000 0.931 101 K CB -0.317 32.191 32.500 0.013 0.000 0.714 101 K HN 0.319 nan 8.250 nan 0.000 0.440 102 A N 1.069 123.901 122.820 0.019 0.000 1.898 102 A HA -0.194 4.126 4.320 0.000 0.000 0.216 102 A C 2.405 180.005 177.584 0.027 0.000 1.181 102 A CA 1.501 53.552 52.037 0.022 0.000 0.620 102 A CB -1.129 17.885 19.000 0.023 0.000 0.819 102 A HN 0.538 nan 8.150 nan 0.000 0.442 103 C N -0.547 118.771 119.300 0.029 0.000 2.413 103 C HA -0.125 4.335 4.460 0.000 0.000 0.276 103 C C 2.666 177.673 174.990 0.028 0.000 1.236 103 C CA 1.762 60.800 59.018 0.034 0.000 1.735 103 C CB -0.914 26.847 27.740 0.035 0.000 2.031 103 C HN 0.523 nan 8.230 nan 0.000 0.474 104 K N 0.642 121.056 120.400 0.023 0.000 2.020 104 K HA -0.139 4.181 4.320 0.000 0.000 0.212 104 K C 2.296 178.907 176.600 0.018 0.000 1.050 104 K CA 1.737 58.035 56.287 0.019 0.000 0.929 104 K CB -0.544 31.966 32.500 0.015 0.000 0.714 104 K HN 0.620 nan 8.250 nan 0.000 0.443 105 R N 0.079 120.590 120.500 0.019 0.000 2.062 105 R HA -0.037 4.303 4.340 0.000 0.000 0.231 105 R C 2.610 178.923 176.300 0.021 0.000 1.136 105 R CA 1.376 57.487 56.100 0.018 0.000 0.948 105 R CB -0.498 29.812 30.300 0.017 0.000 0.845 105 R HN 0.119 nan 8.270 nan 0.000 0.430 106 L N 0.831 122.070 121.223 0.026 0.000 2.042 106 L HA -0.198 4.142 4.340 0.000 0.000 0.210 106 L C 2.700 179.590 176.870 0.033 0.000 1.076 106 L CA 1.644 56.502 54.840 0.031 0.000 0.749 106 L CB -0.551 41.531 42.059 0.038 0.000 0.893 106 L HN 0.327 nan 8.230 nan 0.000 0.432 107 S N -0.265 115.455 115.700 0.032 0.000 2.406 107 S HA -0.051 4.419 4.470 0.000 0.000 0.228 107 S C 2.120 176.733 174.600 0.022 0.000 1.020 107 S CA 0.582 58.801 58.200 0.031 0.000 0.965 107 S CB -0.327 62.889 63.200 0.028 0.000 0.798 107 S HN 0.314 nan 8.310 nan 0.000 0.488 108 A N 1.608 124.440 122.820 0.019 0.000 2.067 108 A HA 0.028 4.348 4.320 0.000 0.000 0.219 108 A C 1.912 179.505 177.584 0.015 0.000 1.158 108 A CA 1.133 53.179 52.037 0.015 0.000 0.661 108 A CB -0.459 18.549 19.000 0.013 0.000 0.801 108 A HN 0.672 nan 8.150 nan 0.000 0.452 109 E N -1.414 118.797 120.200 0.018 0.000 2.465 109 E HA 0.285 4.635 4.350 0.000 0.000 0.191 109 E C 0.950 177.562 176.600 0.020 0.000 1.053 109 E CA 0.199 56.610 56.400 0.018 0.000 0.869 109 E CB -0.048 29.664 29.700 0.019 0.000 0.977 109 E HN 0.695 nan 8.360 nan 0.000 0.483 110 G N 1.697 110.510 108.800 0.022 0.000 2.143 110 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 110 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 110 G C 0.175 175.096 174.900 0.035 0.000 0.981 110 G CA -0.164 44.951 45.100 0.025 0.000 0.665 110 G HN 0.244 nan 8.290 nan 0.000 0.528 111 I N 1.159 121.753 120.570 0.040 0.000 2.331 111 I HA 0.281 4.451 4.170 0.000 0.000 0.292 111 I C 0.401 176.560 176.117 0.069 0.000 0.998 111 I CA -0.961 60.371 61.300 0.053 0.000 1.267 111 I CB 1.117 39.147 38.000 0.050 0.000 1.386 111 I HN -0.167 nan 8.210 nan 0.000 0.476 112 K N 5.613 126.069 120.400 0.094 0.000 2.368 112 K HA 0.326 4.646 4.320 0.000 0.000 0.282 112 K C -0.592 176.097 176.600 0.148 0.000 1.035 112 K CA -0.200 56.170 56.287 0.139 0.000 0.973 112 K CB 1.221 33.848 32.500 0.212 0.000 0.957 112 K HN 0.278 nan 8.250 nan 0.000 0.474 113 V N 2.669 122.678 119.914 0.159 0.000 2.555 113 V HA 0.271 4.391 4.120 0.000 0.000 0.302 113 V C 0.101 176.320 176.094 0.207 0.000 1.038 113 V CA -0.991 61.395 62.300 0.143 0.000 0.887 113 V CB 1.775 33.654 31.823 0.094 0.000 0.991 113 V HN 0.764 nan 8.190 nan 0.000 0.434 114 N N 4.311 123.106 118.700 0.158 0.000 2.626 114 N HA 0.350 5.090 4.740 0.000 0.000 0.242 114 N C -0.654 174.921 175.510 0.108 0.000 1.005 114 N CA -0.787 52.354 53.050 0.153 0.000 0.905 114 N CB 0.603 39.117 38.487 0.044 0.000 1.128 114 N HN 0.502 nan 8.380 nan 0.000 0.512 115 M N 2.201 121.865 119.600 0.107 0.000 2.184 115 M HA 0.146 4.626 4.480 0.000 0.000 0.351 115 M C 0.664 177.015 176.300 0.084 0.000 1.395 115 M CA 0.191 55.539 55.300 0.080 0.000 1.117 115 M CB 0.342 32.980 32.600 0.065 0.000 1.708 115 M HN 0.441 nan 8.290 nan 0.000 0.468 116 T N 2.207 116.815 114.554 0.090 0.000 2.841 116 T HA 0.612 4.962 4.350 0.000 0.000 0.276 116 T C 0.063 174.789 174.700 0.043 0.000 1.003 116 T CA -0.440 61.743 62.100 0.137 0.000 0.995 116 T CB 0.630 69.627 68.868 0.216 0.000 1.260 116 T HN 0.541 nan 8.240 nan 0.000 0.581 117 L N 0.488 121.661 121.223 -0.084 0.000 3.608 117 L HA -0.103 4.237 4.340 0.000 0.000 0.422 117 L C -0.327 176.397 176.870 -0.243 0.000 1.260 117 L CA 0.625 55.254 54.840 -0.352 0.000 0.889 117 L CB -2.018 39.999 42.059 -0.070 0.000 1.821 117 L HN 0.507 nan 8.230 nan 0.000 0.884 118 I N -0.690 119.650 120.570 -0.385 0.000 2.331 118 I HA 0.182 4.352 4.170 0.000 0.000 0.292 118 I C 0.966 176.749 176.117 -0.556 0.000 0.998 118 I CA -0.044 61.111 61.300 -0.240 0.000 1.267 118 I CB 0.570 38.518 38.000 -0.087 0.000 1.386 118 I HN 0.055 nan 8.210 nan 0.000 0.476 119 F N 3.010 122.984 119.950 0.040 0.000 2.798 119 F HA 0.157 4.684 4.527 -0.000 0.000 0.328 119 F C 0.843 176.698 175.800 0.091 0.000 1.098 119 F CA -0.261 57.779 58.000 0.066 0.000 1.172 119 F CB 0.486 39.505 39.000 0.032 0.000 1.072 119 F HN 0.440 nan 8.300 nan 0.000 0.555 120 S N -0.794 115.017 115.700 0.185 0.000 2.618 120 S HA 0.757 5.227 4.470 0.000 0.000 0.277 120 S C 0.602 175.249 174.600 0.077 0.000 1.138 120 S CA -0.262 58.019 58.200 0.136 0.000 0.844 120 S CB 1.665 64.947 63.200 0.137 0.000 1.127 120 S HN -0.006 nan 8.310 nan 0.000 0.474 121 A N 1.593 124.448 122.820 0.058 0.000 1.969 121 A HA -0.035 4.285 4.320 0.000 0.000 0.218 121 A C 1.844 179.448 177.584 0.033 0.000 1.169 121 A CA 1.429 53.488 52.037 0.036 0.000 0.635 121 A CB -1.080 17.935 19.000 0.025 0.000 0.810 121 A HN 0.789 nan 8.150 nan 0.000 0.445 122 N N 0.072 118.796 118.700 0.041 0.000 2.166 122 N HA -0.151 4.589 4.740 0.000 0.000 0.186 122 N C 1.875 177.408 175.510 0.038 0.000 1.019 122 N CA 1.508 54.579 53.050 0.035 0.000 0.856 122 N CB -0.419 38.090 38.487 0.038 0.000 0.993 122 N HN 0.671 nan 8.380 nan 0.000 0.426 123 Q N 0.350 120.179 119.800 0.050 0.000 2.079 123 Q HA 0.031 4.371 4.340 0.000 0.000 0.200 123 Q C 2.113 178.135 176.000 0.036 0.000 0.974 123 Q CA 1.408 57.240 55.803 0.049 0.000 0.840 123 Q CB -0.159 28.620 28.738 0.069 0.000 0.898 123 Q HN 0.374 nan 8.270 nan 0.000 0.430 124 A N 1.097 123.936 122.820 0.031 0.000 1.908 124 A HA -0.196 4.124 4.320 0.000 0.000 0.218 124 A C 2.068 179.662 177.584 0.017 0.000 1.181 124 A CA 1.351 53.400 52.037 0.020 0.000 0.627 124 A CB -0.630 18.378 19.000 0.014 0.000 0.818 124 A HN 0.359 nan 8.150 nan 0.000 0.445 125 L N -0.390 120.844 121.223 0.017 0.000 2.056 125 L HA -0.057 4.283 4.340 0.000 0.000 0.207 125 L C 2.215 179.093 176.870 0.014 0.000 1.078 125 L CA 1.601 56.448 54.840 0.013 0.000 0.749 125 L CB -0.489 41.578 42.059 0.013 0.000 0.901 125 L HN 0.386 nan 8.230 nan 0.000 0.433 126 L N -0.576 120.658 121.223 0.019 0.000 2.056 126 L HA -0.152 4.188 4.340 0.000 0.000 0.207 126 L C 2.693 179.575 176.870 0.019 0.000 1.078 126 L CA 1.132 55.983 54.840 0.019 0.000 0.749 126 L CB -0.912 41.161 42.059 0.023 0.000 0.901 126 L HN 0.389 nan 8.230 nan 0.000 0.433 127 A N 0.082 122.915 122.820 0.023 0.000 1.877 127 A HA -0.197 4.123 4.320 0.000 0.000 0.216 127 A C 2.529 180.124 177.584 0.018 0.000 1.186 127 A CA 1.808 53.861 52.037 0.025 0.000 0.620 127 A CB -0.757 18.261 19.000 0.031 0.000 0.822 127 A HN 0.403 nan 8.150 nan 0.000 0.443 128 A N -0.902 121.925 122.820 0.011 0.000 1.902 128 A HA -0.150 4.170 4.320 0.000 0.000 0.217 128 A C 2.166 179.750 177.584 0.001 0.000 1.181 128 A CA 1.526 53.564 52.037 0.001 0.000 0.623 128 A CB -0.421 18.576 19.000 -0.005 0.000 0.818 128 A HN 0.328 nan 8.150 nan 0.000 0.443 129 R N -0.452 120.051 120.500 0.005 0.000 2.235 129 R HA 0.080 4.420 4.340 0.000 0.000 0.213 129 R C 1.949 178.253 176.300 0.007 0.000 1.059 129 R CA 1.060 57.163 56.100 0.005 0.000 0.997 129 R CB -0.914 29.390 30.300 0.006 0.000 0.884 129 R HN 0.520 nan 8.270 nan 0.000 0.462 130 A N -0.838 121.989 122.820 0.011 0.000 2.218 130 A HA 0.287 4.607 4.320 0.000 0.000 0.209 130 A C 1.258 178.851 177.584 0.014 0.000 1.168 130 A CA 0.976 53.022 52.037 0.014 0.000 0.804 130 A CB 0.197 19.208 19.000 0.019 0.000 0.834 130 A HN 0.358 nan 8.150 nan 0.000 0.482 131 G N -2.213 106.593 108.800 0.011 0.000 2.192 131 G HA2 0.195 4.155 3.960 0.000 0.000 0.193 131 G HA3 0.195 4.155 3.960 0.000 0.000 0.193 131 G C 0.403 175.310 174.900 0.012 0.000 0.999 131 G CA 0.014 45.120 45.100 0.009 0.000 0.659 131 G HN 1.450 nan 8.290 nan 0.000 0.503 132 A N 0.400 123.230 122.820 0.017 0.000 2.531 132 A HA 0.642 4.962 4.320 0.000 0.000 0.236 132 A C 1.465 179.044 177.584 -0.008 0.000 1.062 132 A CA 1.401 53.456 52.037 0.031 0.000 0.760 132 A CB 0.439 19.465 19.000 0.042 0.000 0.995 132 A HN 0.910 nan 8.150 nan 0.000 0.501 133 S N 0.046 115.746 115.700 0.000 0.000 2.492 133 S HA 0.240 4.710 4.470 0.000 0.000 0.218 133 S C -0.533 173.802 174.600 -0.443 0.000 1.016 133 S CA 0.666 58.749 58.200 -0.195 0.000 0.916 133 S CB -0.095 63.016 63.200 -0.148 0.000 0.791 133 S HN 0.659 nan 8.310 nan 0.000 0.513 134 Y N 0.107 120.410 120.300 0.006 0.000 2.562 134 Y HA 0.575 5.125 4.550 -0.000 0.000 0.345 134 Y C -0.635 175.260 175.900 -0.009 0.000 1.045 134 Y CA -1.614 56.480 58.100 -0.010 0.000 1.028 134 Y CB 1.504 39.956 38.460 -0.014 0.000 1.297 134 Y HN -0.126 nan 8.280 nan 0.000 0.463 135 V N -1.248 118.749 119.914 0.138 0.000 2.709 135 V HA 0.803 4.923 4.120 0.000 0.000 0.308 135 V C -0.743 175.378 176.094 0.044 0.000 1.062 135 V CA -0.836 61.508 62.300 0.072 0.000 0.901 135 V CB 1.804 33.647 31.823 0.033 0.000 1.003 135 V HN 0.720 nan 8.190 nan 0.000 0.425 136 S N 5.861 121.583 115.700 0.037 0.000 2.269 136 S HA 0.474 4.944 4.470 0.000 0.000 0.194 136 S C -2.555 172.059 174.600 0.023 0.000 1.547 136 S CA -0.904 57.292 58.200 -0.006 0.000 1.186 136 S CB 0.819 64.016 63.200 -0.005 0.000 1.069 136 S HN 0.851 nan 8.310 nan 0.000 0.473 137 P HA 0.251 nan 4.420 nan 0.000 0.275 137 P C -0.979 176.291 177.300 -0.050 0.000 1.227 137 P CA -0.411 62.651 63.100 -0.063 0.000 0.781 137 P CB 0.441 32.099 31.700 -0.070 0.000 0.906 138 F N 2.535 122.211 119.950 -0.456 0.000 2.334 138 F HA 0.137 4.664 4.527 -0.000 0.000 0.365 138 F C 1.429 177.145 175.800 -0.139 0.000 1.124 138 F CA -0.346 57.480 58.000 -0.290 0.000 1.166 138 F CB 0.016 38.846 39.000 -0.283 0.000 1.355 138 F HN 0.079 nan 8.300 nan 0.000 0.532 139 L N 2.606 123.782 121.223 -0.078 0.000 1.994 139 L HA -0.079 4.261 4.340 0.000 0.000 0.208 139 L C 2.603 179.491 176.870 0.030 0.000 1.071 139 L CA 2.096 56.889 54.840 -0.079 0.000 0.745 139 L CB -1.329 40.523 42.059 -0.346 0.000 0.892 139 L HN 0.681 nan 8.230 nan 0.000 0.431 140 G N -0.765 108.017 108.800 -0.031 0.000 2.476 140 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 140 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 140 G C 1.806 176.814 174.900 0.180 0.000 1.164 140 G CA 0.827 46.001 45.100 0.124 0.000 0.768 140 G HN 0.314 nan 8.290 nan 0.000 0.560 141 R N -0.373 120.274 120.500 0.245 0.000 2.120 141 R HA 0.017 4.357 4.340 0.000 0.000 0.234 141 R C 2.587 179.017 176.300 0.217 0.000 1.123 141 R CA 0.882 57.138 56.100 0.260 0.000 0.975 141 R CB -0.384 30.164 30.300 0.413 0.000 0.866 141 R HN 0.329 nan 8.270 nan 0.000 0.446 142 V N 1.504 121.584 119.914 0.277 0.000 2.379 142 V HA -0.190 3.930 4.120 0.000 0.000 0.245 142 V C 1.491 177.703 176.094 0.197 0.000 1.044 142 V CA 1.749 64.200 62.300 0.251 0.000 1.036 142 V CB -0.299 31.722 31.823 0.330 0.000 0.664 142 V HN 0.267 nan 8.190 nan 0.000 0.453 143 D N -0.038 120.484 120.400 0.203 0.000 2.263 143 D HA -0.154 4.486 4.640 0.000 0.000 0.208 143 D C 1.697 178.070 176.300 0.122 0.000 0.971 143 D CA 1.034 55.145 54.000 0.186 0.000 0.867 143 D CB -0.206 40.719 40.800 0.209 0.000 0.929 143 D HN 0.419 nan 8.370 nan 0.000 0.492 144 D N 0.791 121.248 120.400 0.095 0.000 2.178 144 D HA -0.086 4.554 4.640 0.000 0.000 0.201 144 D C 1.906 178.198 176.300 -0.013 0.000 0.980 144 D CA 0.464 54.492 54.000 0.045 0.000 0.842 144 D CB -0.065 40.759 40.800 0.040 0.000 0.948 144 D HN 0.460 nan 8.370 nan 0.000 0.472 145 I N -2.944 117.586 120.570 -0.068 0.000 3.858 145 I HA 0.245 4.415 4.170 0.000 0.000 0.325 145 I C -0.168 175.850 176.117 -0.164 0.000 1.403 145 I CA -0.209 60.977 61.300 -0.191 0.000 1.169 145 I CB 0.127 37.885 38.000 -0.404 0.000 1.077 145 I HN -0.305 nan 8.210 nan 0.000 0.403 146 S N -0.145 115.564 115.700 0.015 0.000 3.586 146 S HA -0.134 4.336 4.470 0.000 0.000 0.309 146 S C -0.159 174.663 174.600 0.370 0.000 1.195 146 S CA 0.860 59.144 58.200 0.140 0.000 0.895 146 S CB -1.427 61.840 63.200 0.112 0.000 0.983 146 S HN 0.767 nan 8.310 nan 0.000 0.563 147 W N 1.140 122.475 121.300 0.057 0.000 2.671 147 W HA 0.621 5.281 4.660 0.000 0.000 0.360 147 W C 0.107 176.671 176.519 0.074 0.000 1.128 147 W CA -1.234 56.147 57.345 0.059 0.000 1.184 147 W CB 0.232 29.729 29.460 0.062 0.000 1.415 147 W HN -0.018 nan 8.180 nan 0.000 0.604 148 D N 0.017 120.578 120.400 0.268 0.000 2.380 148 D HA 0.256 4.896 4.640 0.000 0.000 0.230 148 D C 1.362 177.776 176.300 0.189 0.000 1.154 148 D CA 0.128 54.237 54.000 0.182 0.000 0.859 148 D CB 1.035 41.893 40.800 0.097 0.000 1.045 148 D HN 0.481 nan 8.370 nan 0.000 0.495 149 G N 2.959 111.885 108.800 0.210 0.000 2.442 149 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 149 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 149 G C 1.412 176.384 174.900 0.120 0.000 1.141 149 G CA 0.725 45.932 45.100 0.179 0.000 0.763 149 G HN 0.588 nan 8.290 nan 0.000 0.554 150 G N 0.484 109.361 108.800 0.128 0.000 2.450 150 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 150 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 150 G C 1.611 176.547 174.900 0.059 0.000 1.130 150 G CA 1.285 46.438 45.100 0.089 0.000 0.760 150 G HN 0.486 nan 8.290 nan 0.000 0.557 151 E N -0.010 120.226 120.200 0.061 0.000 2.150 151 E HA -0.062 4.288 4.350 0.000 0.000 0.193 151 E C 2.278 178.900 176.600 0.036 0.000 0.985 151 E CA 0.464 56.884 56.400 0.034 0.000 0.814 151 E CB -0.337 29.372 29.700 0.015 0.000 0.752 151 E HN 0.315 nan 8.360 nan 0.000 0.466 152 L N -0.004 121.257 121.223 0.064 0.000 2.017 152 L HA -0.076 4.264 4.340 0.000 0.000 0.208 152 L C 2.151 179.041 176.870 0.033 0.000 1.073 152 L CA 1.667 56.547 54.840 0.067 0.000 0.745 152 L CB -0.963 41.158 42.059 0.104 0.000 0.894 152 L HN 0.337 nan 8.230 nan 0.000 0.432 153 L N 0.009 121.246 121.223 0.022 0.000 1.989 153 L HA -0.212 4.128 4.340 0.000 0.000 0.211 153 L C 2.796 179.667 176.870 0.002 0.000 1.071 153 L CA 2.142 56.981 54.840 -0.001 0.000 0.749 153 L CB -0.877 41.175 42.059 -0.012 0.000 0.890 153 L HN 0.408 nan 8.230 nan 0.000 0.431 154 R N -0.406 120.100 120.500 0.010 0.000 2.094 154 R HA -0.227 4.113 4.340 0.000 0.000 0.239 154 R C 2.233 178.535 176.300 0.003 0.000 1.137 154 R CA 2.239 58.343 56.100 0.006 0.000 0.943 154 R CB -0.390 29.916 30.300 0.009 0.000 0.850 154 R HN 0.556 nan 8.270 nan 0.000 0.433 155 E N 0.028 120.231 120.200 0.006 0.000 2.085 155 E HA -0.203 4.147 4.350 0.000 0.000 0.194 155 E C 2.110 178.712 176.600 0.004 0.000 0.994 155 E CA 1.525 57.927 56.400 0.004 0.000 0.801 155 E CB -0.115 29.589 29.700 0.007 0.000 0.743 155 E HN 0.443 nan 8.360 nan 0.000 0.453 156 I N 0.364 120.937 120.570 0.005 0.000 2.202 156 I HA -0.248 3.922 4.170 0.000 0.000 0.242 156 I C 2.367 178.481 176.117 -0.004 0.000 1.091 156 I CA 0.682 61.983 61.300 0.002 0.000 1.368 156 I CB -0.135 37.864 38.000 -0.001 0.000 1.058 156 I HN -0.020 nan 8.210 nan 0.000 0.410 157 V N 0.701 120.611 119.914 -0.007 0.000 2.261 157 V HA -0.289 3.831 4.120 0.000 0.000 0.246 157 V C 2.388 178.477 176.094 -0.008 0.000 1.047 157 V CA 1.948 64.243 62.300 -0.010 0.000 1.015 157 V CB -0.664 31.153 31.823 -0.010 0.000 0.642 157 V HN 0.428 nan 8.190 nan 0.000 0.446 158 E N -0.431 119.766 120.200 -0.005 0.000 2.085 158 E HA -0.306 4.044 4.350 0.000 0.000 0.194 158 E C 2.169 178.766 176.600 -0.005 0.000 0.994 158 E CA 1.874 58.272 56.400 -0.004 0.000 0.801 158 E CB -0.253 29.445 29.700 -0.003 0.000 0.743 158 E HN 0.609 nan 8.360 nan 0.000 0.453 159 M N 0.772 120.370 119.600 -0.004 0.000 2.117 159 M HA -0.180 4.300 4.480 0.000 0.000 0.262 159 M C 2.106 178.403 176.300 -0.006 0.000 1.065 159 M CA 1.543 56.841 55.300 -0.003 0.000 1.114 159 M CB -0.049 32.551 32.600 -0.000 0.000 1.361 159 M HN 0.052 nan 8.290 nan 0.000 0.408 160 I N 0.165 120.730 120.570 -0.008 0.000 2.179 160 I HA -0.323 3.847 4.170 0.000 0.000 0.242 160 I C 2.482 178.591 176.117 -0.013 0.000 1.088 160 I CA 1.498 62.791 61.300 -0.013 0.000 1.357 160 I CB -0.520 37.470 38.000 -0.017 0.000 1.051 160 I HN 0.450 nan 8.210 nan 0.000 0.409 161 Q N 0.106 119.899 119.800 -0.011 0.000 1.993 161 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 161 Q C 2.438 178.433 176.000 -0.009 0.000 0.984 161 Q CA 1.763 57.560 55.803 -0.010 0.000 0.837 161 Q CB -0.265 28.467 28.738 -0.008 0.000 0.902 161 Q HN 0.328 nan 8.270 nan 0.000 0.423 162 V N 1.131 121.040 119.914 -0.007 0.000 2.282 162 V HA -0.272 3.848 4.120 0.000 0.000 0.249 162 V C 2.095 178.185 176.094 -0.006 0.000 1.057 162 V CA 1.737 64.034 62.300 -0.006 0.000 1.032 162 V CB -0.426 31.394 31.823 -0.005 0.000 0.645 162 V HN 0.404 nan 8.190 nan 0.000 0.447 163 Q N -1.271 118.525 119.800 -0.007 0.000 2.451 163 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 163 Q C 0.525 176.520 176.000 -0.009 0.000 0.947 163 Q CA 0.331 56.130 55.803 -0.007 0.000 0.937 163 Q CB -0.154 28.581 28.738 -0.006 0.000 1.025 163 Q HN 0.648 nan 8.270 nan 0.000 0.511 164 D N -0.032 120.362 120.400 -0.011 0.000 2.870 164 D HA -0.173 4.467 4.640 0.000 0.000 0.228 164 D C -0.712 175.578 176.300 -0.017 0.000 1.147 164 D CA 0.484 54.476 54.000 -0.013 0.000 0.757 164 D CB -1.382 39.412 40.800 -0.011 0.000 1.091 164 D HN 0.267 nan 8.370 nan 0.000 0.429 165 L N -0.192 121.020 121.223 -0.019 0.000 2.397 165 L HA 0.185 4.525 4.340 0.000 0.000 0.271 165 L C -0.611 176.238 176.870 -0.035 0.000 1.148 165 L CA -1.526 53.300 54.840 -0.024 0.000 0.825 165 L CB 0.385 42.431 42.059 -0.021 0.000 1.117 165 L HN -0.169 nan 8.230 nan 0.000 0.456 166 P HA -0.122 nan 4.420 nan 0.000 0.216 166 P C 0.586 177.831 177.300 -0.091 0.000 1.153 166 P CA 0.442 63.507 63.100 -0.059 0.000 0.848 166 P CB 0.150 31.816 31.700 -0.056 0.000 0.787 167 V N 0.657 120.515 119.914 -0.094 0.000 2.992 167 V HA -0.161 3.959 4.120 0.000 0.000 0.294 167 V C 0.451 176.461 176.094 -0.140 0.000 1.254 167 V CA 0.684 62.906 62.300 -0.130 0.000 1.359 167 V CB -0.046 31.732 31.823 -0.074 0.000 0.914 167 V HN 0.055 nan 8.190 nan 0.000 0.519 168 K N 4.254 124.526 120.400 -0.214 0.000 2.166 168 K HA 0.682 5.002 4.320 0.000 0.000 0.245 168 K C -1.163 175.419 176.600 -0.030 0.000 0.967 168 K CA -0.800 55.404 56.287 -0.138 0.000 0.863 168 K CB 2.096 34.475 32.500 -0.202 0.000 1.107 168 K HN 0.550 nan 8.250 nan 0.000 0.436 169 V N 3.420 123.328 119.914 -0.009 0.000 2.459 169 V HA 0.387 4.507 4.120 0.000 0.000 0.295 169 V C -0.233 175.842 176.094 -0.031 0.000 1.029 169 V CA -0.764 61.531 62.300 -0.008 0.000 0.874 169 V CB 1.270 33.076 31.823 -0.028 0.000 0.985 169 V HN 0.595 nan 8.190 nan 0.000 0.438 170 I N 4.043 124.582 120.570 -0.052 0.000 2.328 170 I HA 0.519 4.689 4.170 0.000 0.000 0.287 170 I C 0.648 176.664 176.117 -0.168 0.000 1.012 170 I CA -0.509 60.703 61.300 -0.147 0.000 1.195 170 I CB 1.607 39.491 38.000 -0.192 0.000 1.350 170 I HN 0.691 nan 8.210 nan 0.000 0.464 171 A N 5.937 128.650 122.820 -0.179 0.000 2.410 171 A HA 0.671 4.991 4.320 0.000 0.000 0.292 171 A C 0.373 177.795 177.584 -0.270 0.000 1.232 171 A CA -0.081 51.838 52.037 -0.198 0.000 0.893 171 A CB -0.042 18.858 19.000 -0.168 0.000 1.131 171 A HN 0.805 nan 8.150 nan 0.000 0.530 172 A N 2.160 124.770 122.820 -0.351 0.000 2.284 172 A HA 0.771 5.091 4.320 0.000 0.000 0.317 172 A C 0.978 178.236 177.584 -0.544 0.000 1.120 172 A CA 0.122 51.852 52.037 -0.512 0.000 0.900 172 A CB 0.359 18.878 19.000 -0.802 0.000 1.319 172 A HN 2.168 nan 8.150 nan 0.000 0.494 173 S N -0.889 114.451 115.700 -0.600 0.000 3.628 173 S HA -0.112 4.358 4.470 0.000 0.000 0.373 173 S C -0.022 174.399 174.600 -0.298 0.000 0.968 173 S CA 0.306 58.290 58.200 -0.359 0.000 1.215 173 S CB -1.653 61.419 63.200 -0.213 0.000 0.912 173 S HN 0.555 nan 8.310 nan 0.000 0.495 174 I N 3.015 123.424 120.570 -0.269 0.000 2.337 174 I HA 0.222 4.392 4.170 0.000 0.000 0.291 174 I C 1.593 177.670 176.117 -0.066 0.000 1.046 174 I CA -0.023 61.139 61.300 -0.229 0.000 1.324 174 I CB 0.935 38.830 38.000 -0.176 0.000 1.409 174 I HN 0.393 nan 8.210 nan 0.000 0.494 175 R N 4.563 125.089 120.500 0.044 0.000 2.175 175 R HA 0.091 4.431 4.340 0.000 0.000 0.202 175 R C 0.061 176.334 176.300 -0.046 0.000 1.018 175 R CA 0.653 56.730 56.100 -0.037 0.000 1.029 175 R CB 0.006 30.261 30.300 -0.075 0.000 0.959 175 R HN 0.764 nan 8.270 nan 0.000 0.480 176 H N -3.916 115.227 119.070 0.121 0.000 2.977 176 H HA 0.402 4.958 4.556 0.000 0.000 0.350 176 H C -2.498 172.840 175.328 0.016 0.000 1.238 176 H CA -2.406 53.649 56.048 0.011 0.000 1.124 176 H CB 0.530 30.247 29.762 -0.075 0.000 1.866 176 H HN -0.363 nan 8.280 nan 0.000 0.550 177 P HA -0.189 nan 4.420 nan 0.000 0.216 177 P C 1.328 178.706 177.300 0.130 0.000 1.157 177 P CA 1.467 64.632 63.100 0.108 0.000 0.880 177 P CB 0.244 31.980 31.700 0.060 0.000 0.791 178 R N -1.662 118.917 120.500 0.131 0.000 2.237 178 R HA -0.104 4.236 4.340 0.000 0.000 0.219 178 R C 2.179 178.605 176.300 0.210 0.000 1.080 178 R CA 1.113 57.267 56.100 0.090 0.000 0.995 178 R CB -1.426 28.838 30.300 -0.060 0.000 0.875 178 R HN 0.528 nan 8.270 nan 0.000 0.462 179 H N -0.542 118.697 119.070 0.281 0.000 2.357 179 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 179 H C 2.011 177.349 175.328 0.016 0.000 1.082 179 H CA 1.152 57.262 56.048 0.103 0.000 1.342 179 H CB 0.459 30.159 29.762 -0.104 0.000 1.389 179 H HN -0.115 nan 8.280 nan 0.000 0.511 180 V N 0.119 120.111 119.914 0.131 0.000 2.261 180 V HA -0.285 3.835 4.120 0.000 0.000 0.246 180 V C 2.327 178.436 176.094 0.025 0.000 1.047 180 V CA 2.298 64.609 62.300 0.018 0.000 1.015 180 V CB -0.650 31.150 31.823 -0.037 0.000 0.642 180 V HN 0.543 nan 8.190 nan 0.000 0.446 181 T N -0.496 114.086 114.554 0.045 0.000 2.684 181 T HA -0.242 4.108 4.350 0.000 0.000 0.267 181 T C 1.817 176.541 174.700 0.041 0.000 1.036 181 T CA 1.858 63.979 62.100 0.035 0.000 1.148 181 T CB -0.313 68.576 68.868 0.036 0.000 0.863 181 T HN 0.570 nan 8.240 nan 0.000 0.436 182 E N 0.949 121.192 120.200 0.071 0.000 2.070 182 E HA -0.150 4.200 4.350 0.000 0.000 0.197 182 E C 2.488 179.116 176.600 0.047 0.000 1.004 182 E CA 1.194 57.638 56.400 0.074 0.000 0.805 182 E CB -0.249 29.531 29.700 0.134 0.000 0.744 182 E HN 0.498 nan 8.360 nan 0.000 0.451 183 A N 0.968 123.808 122.820 0.034 0.000 1.969 183 A HA -0.039 4.281 4.320 0.000 0.000 0.218 183 A C 2.299 179.878 177.584 -0.009 0.000 1.169 183 A CA 1.462 53.496 52.037 -0.005 0.000 0.635 183 A CB -0.466 18.509 19.000 -0.043 0.000 0.810 183 A HN 0.301 nan 8.150 nan 0.000 0.445 184 A N -0.039 122.780 122.820 -0.001 0.000 1.873 184 A HA -0.011 4.309 4.320 0.000 0.000 0.215 184 A C 2.127 179.713 177.584 0.003 0.000 1.186 184 A CA 1.438 53.474 52.037 -0.002 0.000 0.616 184 A CB -0.592 18.409 19.000 0.002 0.000 0.823 184 A HN 0.456 nan 8.150 nan 0.000 0.442 185 L N -0.605 120.623 121.223 0.009 0.000 2.093 185 L HA -0.100 4.240 4.340 0.000 0.000 0.208 185 L C 2.194 179.068 176.870 0.007 0.000 1.085 185 L CA 0.737 55.583 54.840 0.009 0.000 0.755 185 L CB -0.443 41.625 42.059 0.014 0.000 0.904 185 L HN 0.333 nan 8.230 nan 0.000 0.435 186 L N -0.139 121.088 121.223 0.007 0.000 2.551 186 L HA 0.029 4.369 4.340 0.000 0.000 0.228 186 L C 1.328 178.196 176.870 -0.003 0.000 1.153 186 L CA 0.625 55.468 54.840 0.004 0.000 0.851 186 L CB -0.615 41.448 42.059 0.006 0.000 0.959 186 L HN 0.535 nan 8.230 nan 0.000 0.451 187 G N 0.139 108.936 108.800 -0.005 0.000 2.149 187 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 187 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 187 G C 0.286 175.177 174.900 -0.015 0.000 1.018 187 G CA -0.035 45.060 45.100 -0.008 0.000 0.728 187 G HN 0.489 nan 8.290 nan 0.000 0.508 188 A N -0.520 122.287 122.820 -0.022 0.000 2.407 188 A HA 0.615 4.935 4.320 0.000 0.000 0.248 188 A C 1.041 178.606 177.584 -0.032 0.000 1.082 188 A CA 0.830 52.846 52.037 -0.035 0.000 0.785 188 A CB 0.384 19.353 19.000 -0.053 0.000 1.020 188 A HN 0.303 nan 8.150 nan 0.000 0.489 189 D N 0.442 120.822 120.400 -0.033 0.000 2.149 189 D HA 0.112 4.752 4.640 0.000 0.000 0.201 189 D C 0.195 176.472 176.300 -0.039 0.000 0.972 189 D CA 1.320 55.307 54.000 -0.021 0.000 0.835 189 D CB 0.010 40.805 40.800 -0.009 0.000 0.966 189 D HN 0.565 nan 8.370 nan 0.000 0.476 190 I N -0.528 119.985 120.570 -0.095 0.000 2.969 190 I HA 0.578 4.748 4.170 0.000 0.000 0.307 190 I C -1.327 174.668 176.117 -0.202 0.000 1.149 190 I CA -1.314 59.870 61.300 -0.193 0.000 1.008 190 I CB 2.512 40.248 38.000 -0.440 0.000 1.232 190 I HN -0.215 nan 8.210 nan 0.000 0.435 191 A N 2.195 124.900 122.820 -0.192 0.000 2.385 191 A HA 0.664 4.984 4.320 0.000 0.000 0.290 191 A C -0.682 176.825 177.584 -0.129 0.000 1.094 191 A CA -0.481 51.458 52.037 -0.164 0.000 0.729 191 A CB 1.560 20.485 19.000 -0.125 0.000 1.194 191 A HN 0.603 nan 8.150 nan 0.000 0.442 192 T N 4.140 118.608 114.554 -0.143 0.000 2.794 192 T HA 0.719 5.069 4.350 0.000 0.000 0.280 192 T C -0.210 174.458 174.700 -0.054 0.000 0.987 192 T CA -0.346 61.740 62.100 -0.024 0.000 0.993 192 T CB 0.136 68.986 68.868 -0.030 0.000 0.939 192 T HN 0.982 nan 8.240 nan 0.000 0.449 193 M N 4.084 123.702 119.600 0.029 0.000 2.683 193 M HA 0.715 5.195 4.480 0.000 0.000 0.274 193 M C -3.062 173.305 176.300 0.111 0.000 1.272 193 M CA -2.333 52.971 55.300 0.008 0.000 0.833 193 M CB 2.093 34.650 32.600 -0.073 0.000 1.708 193 M HN 0.228 nan 8.290 nan 0.000 0.463 194 P HA 0.091 nan 4.420 nan 0.000 0.276 194 P C 0.022 177.443 177.300 0.202 0.000 1.244 194 P CA 0.090 63.269 63.100 0.132 0.000 0.801 194 P CB 0.620 32.376 31.700 0.093 0.000 1.006 195 H N 2.160 121.288 119.070 0.097 0.000 2.390 195 H HA -0.187 4.369 4.556 0.000 0.000 0.298 195 H C 1.652 177.046 175.328 0.111 0.000 1.106 195 H CA 2.375 58.469 56.048 0.077 0.000 1.297 195 H CB -0.215 29.538 29.762 -0.015 0.000 1.375 195 H HN 0.462 nan 8.280 nan 0.000 0.509 196 A N 0.344 123.270 122.820 0.176 0.000 1.908 196 A HA -0.118 4.202 4.320 0.000 0.000 0.218 196 A C 2.880 180.512 177.584 0.081 0.000 1.181 196 A CA 1.718 53.829 52.037 0.123 0.000 0.627 196 A CB -0.854 18.217 19.000 0.119 0.000 0.818 196 A HN 0.308 nan 8.150 nan 0.000 0.445 197 V N -1.723 118.240 119.914 0.081 0.000 2.379 197 V HA -0.191 3.929 4.120 0.000 0.000 0.245 197 V C 2.234 178.358 176.094 0.049 0.000 1.044 197 V CA 1.775 64.106 62.300 0.053 0.000 1.036 197 V CB -0.913 30.919 31.823 0.015 0.000 0.664 197 V HN 0.578 nan 8.190 nan 0.000 0.453 198 F N 0.647 120.570 119.950 -0.045 0.000 2.154 198 F HA -0.187 4.340 4.527 0.000 0.000 0.301 198 F C 2.363 178.182 175.800 0.032 0.000 1.087 198 F CA 1.446 59.416 58.000 -0.050 0.000 1.274 198 F CB 0.036 38.903 39.000 -0.221 0.000 1.009 198 F HN 0.026 nan 8.300 nan 0.000 0.485 199 K N -0.168 120.322 120.400 0.151 0.000 2.525 199 K HA -0.054 4.266 4.320 0.000 0.000 0.192 199 K C 1.553 178.261 176.600 0.180 0.000 1.029 199 K CA 0.534 56.938 56.287 0.195 0.000 1.029 199 K CB -0.067 32.460 32.500 0.045 0.000 0.814 199 K HN 0.439 nan 8.250 nan 0.000 0.503 200 Q N 0.023 119.906 119.800 0.137 0.000 2.378 200 Q HA 0.182 4.522 4.340 0.000 0.000 0.216 200 Q C 2.009 178.063 176.000 0.091 0.000 0.892 200 Q CA -0.049 55.812 55.803 0.097 0.000 0.931 200 Q CB 0.451 29.233 28.738 0.073 0.000 1.086 200 Q HN 0.257 nan 8.270 nan 0.000 0.528 201 L N 0.980 122.267 121.223 0.106 0.000 2.013 201 L HA -0.206 4.134 4.340 0.000 0.000 0.212 201 L C 2.131 179.047 176.870 0.076 0.000 1.073 201 L CA 1.430 56.319 54.840 0.081 0.000 0.753 201 L CB -0.575 41.533 42.059 0.080 0.000 0.890 201 L HN 0.265 nan 8.230 nan 0.000 0.432 202 L N -2.770 118.499 121.223 0.076 0.000 2.611 202 L HA 0.173 4.513 4.340 0.000 0.000 0.229 202 L C 0.499 177.393 176.870 0.040 0.000 1.137 202 L CA -0.045 54.809 54.840 0.024 0.000 0.901 202 L CB -0.487 41.531 42.059 -0.068 0.000 1.098 202 L HN 0.019 nan 8.230 nan 0.000 0.456 203 K N 1.557 121.995 120.400 0.064 0.000 2.298 203 K HA 0.318 4.638 4.320 0.000 0.000 0.280 203 K C -0.702 175.970 176.600 0.121 0.000 1.032 203 K CA -0.180 56.147 56.287 0.067 0.000 0.958 203 K CB 0.557 33.084 32.500 0.045 0.000 0.978 203 K HN 0.142 nan 8.250 nan 0.000 0.472 204 H N 2.897 121.963 119.070 -0.007 0.000 3.153 204 H HA 0.073 4.629 4.556 -0.000 0.000 0.323 204 H C -2.552 172.770 175.328 -0.010 0.000 1.096 204 H CA -1.330 54.713 56.048 -0.009 0.000 1.385 204 H CB 1.951 31.706 29.762 -0.012 0.000 2.027 204 H HN 0.279 nan 8.280 nan 0.000 0.499 205 P HA -0.124 nan 4.420 nan 0.000 0.213 205 P C 1.906 179.299 177.300 0.156 0.000 1.170 205 P CA 1.260 64.376 63.100 0.026 0.000 0.902 205 P CB 0.341 31.999 31.700 -0.071 0.000 0.789 206 L N -1.142 120.280 121.223 0.331 0.000 2.187 206 L HA -0.167 4.173 4.340 0.000 0.000 0.213 206 L C 2.435 179.358 176.870 0.089 0.000 1.100 206 L CA 2.138 57.087 54.840 0.181 0.000 0.765 206 L CB -1.635 40.514 42.059 0.151 0.000 0.904 206 L HN 0.209 nan 8.230 nan 0.000 0.437 207 T N -3.996 110.621 114.554 0.105 0.000 2.770 207 T HA -0.137 4.213 4.350 0.000 0.000 0.263 207 T C 1.479 176.194 174.700 0.024 0.000 1.039 207 T CA 1.049 63.162 62.100 0.022 0.000 1.142 207 T CB -0.303 68.571 68.868 0.010 0.000 0.868 207 T HN 0.231 nan 8.240 nan 0.000 0.435 208 D N 1.747 122.173 120.400 0.044 0.000 2.097 208 D HA -0.001 4.639 4.640 0.000 0.000 0.195 208 D C 2.156 178.467 176.300 0.018 0.000 0.989 208 D CA 0.963 54.977 54.000 0.024 0.000 0.827 208 D CB -0.337 40.478 40.800 0.026 0.000 0.966 208 D HN 0.425 nan 8.370 nan 0.000 0.456 209 I N 1.033 121.620 120.570 0.027 0.000 2.454 209 I HA -0.125 4.045 4.170 0.000 0.000 0.254 209 I C 2.373 178.496 176.117 0.011 0.000 1.156 209 I CA 1.072 62.383 61.300 0.019 0.000 1.433 209 I CB -0.298 37.717 38.000 0.025 0.000 1.082 209 I HN -0.005 nan 8.210 nan 0.000 0.432 210 G N 0.769 109.575 108.800 0.009 0.000 2.712 210 G HA2 0.131 4.091 3.960 0.000 0.000 0.212 210 G HA3 0.131 4.091 3.960 0.000 0.000 0.212 210 G C 0.925 175.822 174.900 -0.006 0.000 1.142 210 G CA -0.148 44.951 45.100 -0.001 0.000 0.789 210 G HN 0.108 nan 8.290 nan 0.000 0.535 211 L N 0.000 121.220 121.223 -0.004 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 211 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502