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 1ql0_1_A DATA FIRST_RESID 5 DATA SEQUENCE SIDNcAVGcP TGGSSKVSIV RHAYTLNNNS TTKFANWVAY HITKDTPASG DATA SEQUENCE KTRNWKTDPA LNPADTLAPA DYTGANAALK VDRGHQAPLA SLAGVSDWES DATA SEQUENCE LNYLSNITPQ KSDLNQGAWA RLEDQERKLI DRADISSVYT VTGPLYERDM DATA SEQUENCE GKLPGTQKAH TIPSAYWKVI FINNSPAVNH YAAFLFDQNT PKGADFcQFR DATA SEQUENCE VTVDEIEKRT GLIIWAGLPD DVQASLKSKP GVLPELMGcK N 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.638 174.600 0.063 0.000 1.055 5 S CA 0.000 58.230 58.200 0.051 0.000 1.107 5 S CB 0.000 63.230 63.200 0.049 0.000 0.593 6 I N 3.034 123.631 120.570 0.045 0.000 2.371 6 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 6 I C -0.698 175.485 176.117 0.110 0.000 1.028 6 I CA -0.253 61.088 61.300 0.067 0.000 1.345 6 I CB 1.078 39.064 38.000 -0.024 0.000 1.407 6 I HN 0.170 nan 8.210 nan 0.000 0.501 7 D N 6.138 126.629 120.400 0.152 0.000 2.460 7 D HA 0.181 4.821 4.640 -0.000 0.000 0.232 7 D C 0.217 176.662 176.300 0.241 0.000 1.079 7 D CA -0.292 53.806 54.000 0.162 0.000 0.864 7 D CB 0.637 41.508 40.800 0.120 0.000 1.048 7 D HN 0.333 nan 8.370 nan 0.000 0.523 8 N N 2.169 121.028 118.700 0.265 0.000 2.336 8 N HA 0.032 4.772 4.740 -0.000 0.000 0.189 8 N C 0.574 176.307 175.510 0.372 0.000 1.113 8 N CA 0.088 53.349 53.050 0.352 0.000 0.858 8 N CB 0.449 39.150 38.487 0.356 0.000 0.970 8 N HN 0.413 nan 8.380 nan 0.000 0.471 9 c N -1.381 117.356 118.600 0.229 0.000 3.095 9 c HA 0.510 5.079 4.570 -0.000 0.000 0.472 9 c C 1.817 175.824 174.090 -0.139 0.000 1.348 9 c CA 0.282 56.687 56.329 0.126 0.000 2.206 9 c CB -0.035 42.543 42.510 0.114 0.000 3.088 9 c HN 0.444 nan 8.230 nan 0.000 0.599 10 A N 0.789 123.458 122.820 -0.252 0.000 2.070 10 A HA -0.282 4.037 4.320 -0.000 0.000 0.231 10 A C 1.143 178.596 177.584 -0.218 0.000 0.501 10 A CA 2.308 54.116 52.037 -0.382 0.000 1.119 10 A CB -2.173 16.288 19.000 -0.898 0.000 1.430 10 A HN 1.485 nan 8.150 nan 0.000 0.706 11 V N -3.655 116.154 119.914 -0.176 0.000 2.988 11 V HA 0.650 4.770 4.120 -0.000 0.000 0.356 11 V C 0.884 176.939 176.094 -0.065 0.000 1.380 11 V CA 0.496 62.688 62.300 -0.179 0.000 1.184 11 V CB -0.457 31.136 31.823 -0.384 0.000 1.204 11 V HN 2.574 nan 8.190 nan 0.000 0.530 12 G N -0.232 108.553 108.800 -0.024 0.000 3.338 12 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.686 12 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.686 12 G C -0.301 174.602 174.900 0.004 0.000 1.053 12 G CA -0.480 44.621 45.100 0.002 0.000 0.852 12 G HN 0.674 nan 8.290 nan 0.000 0.545 13 c N 3.969 122.564 118.600 -0.008 0.000 2.700 13 c HA 0.484 5.054 4.570 -0.000 0.000 0.397 13 c C -0.909 173.007 174.090 -0.290 0.000 1.301 13 c CA -0.472 55.771 56.329 -0.143 0.000 2.219 13 c CB 0.345 42.850 42.510 -0.008 0.000 2.699 13 c HN 0.747 nan 8.230 nan 0.000 0.669 14 P HA 0.181 nan 4.420 nan 0.000 0.269 14 P C -0.083 177.067 177.300 -0.250 0.000 1.209 14 P CA 0.319 63.066 63.100 -0.589 0.000 0.776 14 P CB 0.350 31.399 31.700 -1.085 0.000 0.876 15 T N -1.612 112.888 114.554 -0.090 0.000 2.944 15 T HA 0.574 4.924 4.350 -0.000 0.000 0.284 15 T C 0.953 175.705 174.700 0.087 0.000 1.010 15 T CA 0.022 62.151 62.100 0.049 0.000 1.025 15 T CB 1.201 70.088 68.868 0.032 0.000 1.079 15 T HN 0.718 nan 8.240 nan 0.000 0.516 16 G N -0.108 108.776 108.800 0.140 0.000 2.179 16 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.220 16 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.220 16 G C 0.511 175.534 174.900 0.204 0.000 0.990 16 G CA -0.033 45.147 45.100 0.134 0.000 0.646 16 G HN 1.289 nan 8.290 nan 0.000 0.517 17 G N 0.410 109.405 108.800 0.324 0.000 2.594 17 G HA2 0.519 4.478 3.960 -0.000 0.000 0.243 17 G HA3 0.519 4.478 3.960 -0.000 0.000 0.243 17 G C 1.313 176.320 174.900 0.178 0.000 1.229 17 G CA 0.964 46.258 45.100 0.325 0.000 0.843 17 G HN 1.335 nan 8.290 nan 0.000 0.578 18 S N -0.161 115.614 115.700 0.125 0.000 2.423 18 S HA -0.000 4.470 4.470 -0.000 0.000 0.231 18 S C 1.193 175.823 174.600 0.050 0.000 1.014 18 S CA 0.807 59.050 58.200 0.071 0.000 0.965 18 S CB -0.009 63.216 63.200 0.042 0.000 0.785 18 S HN 0.344 nan 8.310 nan 0.000 0.495 19 S N 1.338 117.065 115.700 0.044 0.000 2.508 19 S HA 0.480 4.950 4.470 -0.000 0.000 0.284 19 S C 0.503 175.140 174.600 0.062 0.000 1.192 19 S CA -0.742 57.476 58.200 0.030 0.000 1.070 19 S CB 1.615 64.812 63.200 -0.005 0.000 1.004 19 S HN 0.116 nan 8.310 nan 0.000 0.493 20 K N 1.542 121.976 120.400 0.056 0.000 2.366 20 K HA 0.172 4.492 4.320 -0.000 0.000 0.198 20 K C 0.063 176.709 176.600 0.078 0.000 1.044 20 K CA 0.378 56.708 56.287 0.072 0.000 0.973 20 K CB 0.033 32.566 32.500 0.055 0.000 0.767 20 K HN 0.433 nan 8.250 nan 0.000 0.475 21 V N 0.416 120.365 119.914 0.058 0.000 2.555 21 V HA 0.375 4.495 4.120 -0.000 0.000 0.302 21 V C -0.202 175.918 176.094 0.043 0.000 1.038 21 V CA -0.862 61.473 62.300 0.058 0.000 0.887 21 V CB 2.007 33.854 31.823 0.041 0.000 0.991 21 V HN -0.063 nan 8.190 nan 0.000 0.434 22 S N 4.087 119.824 115.700 0.062 0.000 2.621 22 S HA 0.646 5.116 4.470 -0.000 0.000 0.302 22 S C -0.530 174.097 174.600 0.044 0.000 1.093 22 S CA -0.552 57.658 58.200 0.017 0.000 1.017 22 S CB 1.485 64.726 63.200 0.067 0.000 1.077 22 S HN 0.457 nan 8.310 nan 0.000 0.517 23 I N 2.728 123.320 120.570 0.036 0.000 2.352 23 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 23 I C -0.345 175.836 176.117 0.107 0.000 1.036 23 I CA -0.381 60.966 61.300 0.078 0.000 1.336 23 I CB 0.558 38.627 38.000 0.116 0.000 1.407 23 I HN 0.239 nan 8.210 nan 0.000 0.497 24 V N 8.358 128.312 119.914 0.067 0.000 2.357 24 V HA 0.496 4.615 4.120 -0.000 0.000 0.284 24 V C 0.365 176.422 176.094 -0.061 0.000 1.018 24 V CA -0.707 61.620 62.300 0.045 0.000 0.841 24 V CB 1.478 33.330 31.823 0.049 0.000 0.991 24 V HN 0.694 nan 8.190 nan 0.000 0.437 25 R N 1.689 122.107 120.500 -0.137 0.000 2.939 25 R HA 0.518 4.858 4.340 -0.000 0.000 0.254 25 R C 0.471 176.606 176.300 -0.275 0.000 1.123 25 R CA -0.871 55.066 56.100 -0.272 0.000 1.020 25 R CB 1.511 31.546 30.300 -0.442 0.000 1.206 25 R HN 0.732 nan 8.270 nan 0.000 0.491 26 H N 0.104 119.118 119.070 -0.093 0.000 2.389 26 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 26 H C 1.758 177.059 175.328 -0.045 0.000 1.081 26 H CA 1.841 57.869 56.048 -0.034 0.000 1.345 26 H CB 0.124 29.873 29.762 -0.022 0.000 1.393 26 H HN 0.703 nan 8.280 nan 0.000 0.520 27 A N 0.180 122.958 122.820 -0.070 0.000 1.930 27 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 27 A C 0.029 177.661 177.584 0.079 0.000 1.175 27 A CA 1.440 53.438 52.037 -0.065 0.000 0.627 27 A CB -0.325 18.558 19.000 -0.195 0.000 0.815 27 A HN 0.572 nan 8.150 nan 0.000 0.443 28 Y N -5.176 115.225 120.300 0.168 0.000 2.774 28 Y HA 0.564 5.113 4.550 -0.000 0.000 0.346 28 Y C -0.871 175.155 175.900 0.210 0.000 1.222 28 Y CA -1.302 56.942 58.100 0.240 0.000 1.088 28 Y CB 0.069 38.676 38.460 0.245 0.000 1.354 28 Y HN -0.211 nan 8.280 nan 0.000 0.455 29 T N 3.215 118.104 114.554 0.558 0.000 2.797 29 T HA 0.692 5.041 4.350 -0.000 0.000 0.279 29 T C -1.290 173.662 174.700 0.420 0.000 0.991 29 T CA -0.537 61.839 62.100 0.461 0.000 0.979 29 T CB 1.204 70.349 68.868 0.461 0.000 0.943 29 T HN 0.830 nan 8.240 nan 0.000 0.444 30 L N 3.356 124.673 121.223 0.156 0.000 2.401 30 L HA 0.643 4.982 4.340 -0.000 0.000 0.266 30 L C -0.982 175.586 176.870 -0.503 0.000 0.991 30 L CA -0.734 54.001 54.840 -0.175 0.000 0.818 30 L CB 1.917 43.995 42.059 0.032 0.000 1.321 30 L HN 0.485 nan 8.230 nan 0.000 0.413 31 N N 3.128 121.275 118.700 -0.923 0.000 2.479 31 N HA 0.217 4.956 4.740 -0.000 0.000 0.261 31 N C -1.289 173.999 175.510 -0.370 0.000 0.979 31 N CA -0.425 52.175 53.050 -0.749 0.000 0.930 31 N CB 1.230 38.965 38.487 -1.252 0.000 1.172 31 N HN 0.719 nan 8.380 nan 0.000 0.499 32 N N 2.203 120.794 118.700 -0.182 0.000 2.483 32 N HA 0.143 4.883 4.740 -0.000 0.000 0.269 32 N C -0.837 174.639 175.510 -0.056 0.000 1.209 32 N CA -0.166 52.831 53.050 -0.088 0.000 0.969 32 N CB 0.642 39.096 38.487 -0.054 0.000 1.173 32 N HN 0.474 nan 8.380 nan 0.000 0.475 33 N N 0.259 118.940 118.700 -0.032 0.000 2.483 33 N HA 0.103 4.843 4.740 -0.000 0.000 0.267 33 N C -0.057 175.406 175.510 -0.078 0.000 0.998 33 N CA -0.305 52.723 53.050 -0.036 0.000 0.918 33 N CB 0.883 39.365 38.487 -0.008 0.000 1.215 33 N HN 0.609 nan 8.380 nan 0.000 0.500 34 S N 1.535 117.192 115.700 -0.071 0.000 2.515 34 S HA -0.060 4.409 4.470 -0.000 0.000 0.231 34 S C 1.296 175.835 174.600 -0.102 0.000 0.987 34 S CA 0.911 59.060 58.200 -0.085 0.000 0.936 34 S CB -0.013 63.151 63.200 -0.061 0.000 0.766 34 S HN 0.505 nan 8.310 nan 0.000 0.528 35 T N 2.647 117.138 114.554 -0.105 0.000 2.814 35 T HA -0.030 4.320 4.350 -0.000 0.000 0.254 35 T C 2.316 176.921 174.700 -0.157 0.000 1.037 35 T CA 1.746 63.776 62.100 -0.117 0.000 1.143 35 T CB -0.875 67.930 68.868 -0.106 0.000 0.866 35 T HN 0.798 nan 8.240 nan 0.000 0.431 36 T N -0.143 114.292 114.554 -0.198 0.000 2.951 36 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 36 T C 0.969 175.457 174.700 -0.353 0.000 1.073 36 T CA 0.812 62.779 62.100 -0.222 0.000 1.134 36 T CB -0.175 68.508 68.868 -0.308 0.000 0.884 36 T HN 0.232 nan 8.240 nan 0.000 0.479 37 K N -0.153 120.009 120.400 -0.396 0.000 3.509 37 K HA -0.112 4.207 4.320 -0.000 0.000 0.302 37 K C -0.644 175.482 176.600 -0.790 0.000 1.355 37 K CA 0.714 56.643 56.287 -0.597 0.000 0.953 37 K CB -2.399 29.685 32.500 -0.692 0.000 1.321 37 K HN 0.553 nan 8.250 nan 0.000 0.461 38 F N 0.404 120.388 119.950 0.055 0.000 2.598 38 F HA 0.667 5.194 4.527 -0.000 0.000 0.327 38 F C 0.789 176.633 175.800 0.074 0.000 1.057 38 F CA -1.082 56.970 58.000 0.088 0.000 0.957 38 F CB 0.957 40.059 39.000 0.170 0.000 1.278 38 F HN -0.033 nan 8.300 nan 0.000 0.484 39 A N 1.406 124.367 122.820 0.235 0.000 2.440 39 A HA 0.234 4.554 4.320 -0.000 0.000 0.251 39 A C 0.940 178.615 177.584 0.151 0.000 1.089 39 A CA -0.424 51.666 52.037 0.089 0.000 0.779 39 A CB -0.019 18.977 19.000 -0.005 0.000 1.022 39 A HN 0.817 nan 8.150 nan 0.000 0.492 40 N N 1.494 120.256 118.700 0.103 0.000 2.188 40 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 40 N C 0.208 175.951 175.510 0.388 0.000 1.018 40 N CA 1.581 54.785 53.050 0.257 0.000 0.858 40 N CB -0.106 38.519 38.487 0.230 0.000 0.989 40 N HN 0.889 nan 8.380 nan 0.000 0.426 41 W N -1.465 119.956 121.300 0.201 0.000 3.275 41 W HA 0.541 5.201 4.660 -0.000 0.000 0.306 41 W C -2.017 174.586 176.519 0.139 0.000 1.259 41 W CA -0.787 56.667 57.345 0.182 0.000 1.194 41 W CB 0.624 30.284 29.460 0.332 0.000 1.375 41 W HN -0.448 nan 8.180 nan 0.000 0.564 42 V N 1.965 122.168 119.914 0.482 0.000 2.569 42 V HA 0.702 4.822 4.120 -0.000 0.000 0.301 42 V C -0.131 176.304 176.094 0.568 0.000 1.044 42 V CA -0.669 61.868 62.300 0.394 0.000 0.874 42 V CB 0.933 32.840 31.823 0.141 0.000 1.002 42 V HN 0.793 nan 8.190 nan 0.000 0.424 43 A N 5.093 128.309 122.820 0.659 0.000 2.330 43 A HA 1.015 5.335 4.320 -0.000 0.000 0.327 43 A C -1.080 176.805 177.584 0.502 0.000 1.155 43 A CA -0.487 51.835 52.037 0.475 0.000 0.803 43 A CB 1.169 20.449 19.000 0.465 0.000 1.208 43 A HN 1.303 nan 8.150 nan 0.000 0.477 44 Y N -1.071 119.426 120.300 0.328 0.000 2.655 44 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 44 Y C -0.705 175.326 175.900 0.219 0.000 1.154 44 Y CA -1.075 57.195 58.100 0.283 0.000 1.055 44 Y CB 1.183 39.792 38.460 0.248 0.000 1.295 44 Y HN 0.752 nan 8.280 nan 0.000 0.465 45 H N 2.359 121.552 119.070 0.205 0.000 2.991 45 H HA 0.547 5.103 4.556 -0.000 0.000 0.304 45 H C -1.575 173.708 175.328 -0.075 0.000 1.040 45 H CA -0.793 55.161 56.048 -0.158 0.000 1.410 45 H CB 0.805 30.444 29.762 -0.204 0.000 1.529 45 H HN 0.748 nan 8.280 nan 0.000 0.509 46 I N 5.006 125.565 120.570 -0.019 0.000 2.395 46 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 46 I C 0.743 176.718 176.117 -0.238 0.000 1.023 46 I CA 0.025 61.271 61.300 -0.089 0.000 1.350 46 I CB 1.502 39.507 38.000 0.008 0.000 1.409 46 I HN 0.592 nan 8.210 nan 0.000 0.507 47 T N 1.311 115.711 114.554 -0.256 0.000 2.831 47 T HA 0.395 4.745 4.350 -0.000 0.000 0.287 47 T C 0.605 175.230 174.700 -0.125 0.000 1.070 47 T CA -0.894 61.077 62.100 -0.215 0.000 1.010 47 T CB 1.645 70.346 68.868 -0.279 0.000 1.264 47 T HN 0.378 nan 8.240 nan 0.000 0.532 48 K N 0.262 120.609 120.400 -0.088 0.000 2.280 48 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 48 K C 1.221 177.775 176.600 -0.075 0.000 1.047 48 K CA 1.298 57.544 56.287 -0.067 0.000 0.942 48 K CB -0.142 32.330 32.500 -0.046 0.000 0.739 48 K HN 0.504 nan 8.250 nan 0.000 0.457 49 D N -1.139 119.209 120.400 -0.087 0.000 2.350 49 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 49 D C 1.458 177.702 176.300 -0.094 0.000 1.031 49 D CA 0.967 54.917 54.000 -0.084 0.000 0.861 49 D CB 0.339 41.093 40.800 -0.077 0.000 0.926 49 D HN 0.353 nan 8.370 nan 0.000 0.520 50 T N -2.228 112.263 114.554 -0.105 0.000 3.009 50 T HA 0.114 4.464 4.350 -0.000 0.000 0.258 50 T C -2.055 172.585 174.700 -0.100 0.000 1.063 50 T CA -0.306 61.736 62.100 -0.097 0.000 1.139 50 T CB -0.769 68.040 68.868 -0.099 0.000 0.890 50 T HN -0.061 nan 8.240 nan 0.000 0.471 51 P HA 0.540 nan 4.420 nan 0.000 0.271 51 P C -1.024 176.194 177.300 -0.138 0.000 1.218 51 P CA -0.103 62.927 63.100 -0.116 0.000 0.780 51 P CB 0.879 32.519 31.700 -0.101 0.000 0.901 52 A N 1.480 124.198 122.820 -0.170 0.000 2.488 52 A HA 0.594 4.914 4.320 -0.000 0.000 0.295 52 A C -0.368 177.087 177.584 -0.215 0.000 1.045 52 A CA -0.434 51.479 52.037 -0.206 0.000 0.703 52 A CB 0.936 19.767 19.000 -0.281 0.000 1.271 52 A HN 0.469 nan 8.150 nan 0.000 0.400 53 S N 0.843 116.431 115.700 -0.186 0.000 2.654 53 S HA 0.706 5.176 4.470 -0.000 0.000 0.283 53 S C 1.008 175.497 174.600 -0.187 0.000 1.180 53 S CA 0.281 58.380 58.200 -0.168 0.000 1.021 53 S CB 1.362 64.486 63.200 -0.126 0.000 1.018 53 S HN 2.692 nan 8.310 nan 0.000 0.532 54 G N 0.570 109.273 108.800 -0.162 0.000 2.155 54 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 54 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 54 G C 0.012 174.803 174.900 -0.182 0.000 0.983 54 G CA 0.250 45.261 45.100 -0.147 0.000 0.676 54 G HN 0.732 nan 8.290 nan 0.000 0.528 55 K N 1.049 121.295 120.400 -0.257 0.000 2.258 55 K HA 0.411 4.731 4.320 -0.000 0.000 0.264 55 K C 1.217 177.738 176.600 -0.132 0.000 1.007 55 K CA 0.569 56.664 56.287 -0.319 0.000 0.941 55 K CB 0.654 32.748 32.500 -0.676 0.000 0.966 55 K HN 0.472 nan 8.250 nan 0.000 0.480 56 T N -0.582 113.954 114.554 -0.031 0.000 2.862 56 T HA 0.416 4.766 4.350 -0.000 0.000 0.276 56 T C 0.115 174.796 174.700 -0.031 0.000 0.974 56 T CA -0.895 61.191 62.100 -0.024 0.000 0.966 56 T CB 0.843 69.701 68.868 -0.017 0.000 1.072 56 T HN 0.421 nan 8.240 nan 0.000 0.538 57 R N 1.120 121.476 120.500 -0.241 0.000 2.477 57 R HA 0.339 4.678 4.340 -0.000 0.000 0.285 57 R C -0.728 175.058 176.300 -0.857 0.000 1.415 57 R CA -0.153 55.575 56.100 -0.619 0.000 1.446 57 R CB -0.038 29.731 30.300 -0.886 0.000 1.110 57 R HN 0.649 nan 8.270 nan 0.000 0.590 58 N N 1.749 120.157 118.700 -0.486 0.000 2.602 58 N HA 0.100 4.840 4.740 -0.000 0.000 0.238 58 N C -0.861 174.505 175.510 -0.240 0.000 1.084 58 N CA -0.520 52.322 53.050 -0.346 0.000 0.952 58 N CB 0.558 38.956 38.487 -0.147 0.000 1.244 58 N HN 0.272 nan 8.380 nan 0.000 0.512 59 W N 2.306 123.615 121.300 0.015 0.000 2.257 59 W HA 0.097 4.757 4.660 -0.000 0.000 0.337 59 W C 0.843 177.379 176.519 0.030 0.000 1.321 59 W CA -0.414 56.934 57.345 0.004 0.000 1.267 59 W CB 0.370 29.794 29.460 -0.060 0.000 1.187 59 W HN 0.194 nan 8.180 nan 0.000 0.565 60 K N 1.162 121.740 120.400 0.297 0.000 2.527 60 K HA 0.300 4.620 4.320 -0.000 0.000 0.260 60 K C -0.631 176.010 176.600 0.068 0.000 0.937 60 K CA -0.721 55.652 56.287 0.142 0.000 0.826 60 K CB 1.488 34.045 32.500 0.094 0.000 1.359 60 K HN 0.301 nan 8.250 nan 0.000 0.434 61 T N 1.957 116.498 114.554 -0.022 0.000 2.928 61 T HA -0.048 4.302 4.350 -0.000 0.000 0.305 61 T C -0.279 174.274 174.700 -0.245 0.000 1.035 61 T CA 0.132 62.189 62.100 -0.072 0.000 1.145 61 T CB 0.417 69.246 68.868 -0.066 0.000 0.963 61 T HN 0.443 nan 8.240 nan 0.000 0.545 62 D N 4.009 124.290 120.400 -0.199 0.000 2.382 62 D HA 0.048 4.688 4.640 -0.000 0.000 0.259 62 D C -1.050 175.083 176.300 -0.278 0.000 1.224 62 D CA -1.997 51.805 54.000 -0.330 0.000 0.894 62 D CB 1.244 42.035 40.800 -0.015 0.000 1.127 62 D HN 0.210 nan 8.370 nan 0.000 0.487 63 P HA -0.021 nan 4.420 nan 0.000 0.233 63 P C 0.652 177.894 177.300 -0.096 0.000 1.167 63 P CA 0.354 63.337 63.100 -0.196 0.000 0.770 63 P CB 0.285 31.865 31.700 -0.199 0.000 0.837 64 A N -0.726 122.058 122.820 -0.059 0.000 2.218 64 A HA 0.196 4.515 4.320 -0.000 0.000 0.209 64 A C 1.161 178.739 177.584 -0.009 0.000 1.168 64 A CA 0.216 52.248 52.037 -0.008 0.000 0.804 64 A CB -0.539 18.485 19.000 0.039 0.000 0.834 64 A HN 0.153 nan 8.150 nan 0.000 0.482 65 L N -0.316 120.892 121.223 -0.025 0.000 2.334 65 L HA 0.317 4.657 4.340 -0.000 0.000 0.270 65 L C 0.169 177.017 176.870 -0.037 0.000 1.018 65 L CA -1.046 53.778 54.840 -0.025 0.000 0.811 65 L CB 0.856 42.900 42.059 -0.025 0.000 1.271 65 L HN 0.180 nan 8.230 nan 0.000 0.443 66 N N 2.462 121.142 118.700 -0.034 0.000 2.483 66 N HA 0.057 4.797 4.740 -0.000 0.000 0.264 66 N C -1.789 173.693 175.510 -0.046 0.000 1.197 66 N CA -1.171 51.857 53.050 -0.037 0.000 0.927 66 N CB 1.517 39.984 38.487 -0.033 0.000 1.065 66 N HN 0.319 nan 8.380 nan 0.000 0.461 67 P HA -0.106 nan 4.420 nan 0.000 0.219 67 P C 0.583 177.848 177.300 -0.057 0.000 1.146 67 P CA 1.014 64.083 63.100 -0.052 0.000 0.808 67 P CB 0.072 31.744 31.700 -0.047 0.000 0.779 68 A N -0.343 122.445 122.820 -0.053 0.000 2.167 68 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 68 A C 1.408 178.950 177.584 -0.071 0.000 1.151 68 A CA 1.157 53.160 52.037 -0.058 0.000 0.735 68 A CB -0.660 18.312 19.000 -0.046 0.000 0.802 68 A HN 0.044 nan 8.150 nan 0.000 0.467 69 D N -1.216 119.140 120.400 -0.073 0.000 2.395 69 D HA 0.182 4.822 4.640 -0.000 0.000 0.213 69 D C 0.297 176.530 176.300 -0.112 0.000 1.110 69 D CA 0.591 54.540 54.000 -0.085 0.000 0.835 69 D CB 0.687 41.449 40.800 -0.063 0.000 0.965 69 D HN 0.288 nan 8.370 nan 0.000 0.505 70 T N -0.835 113.648 114.554 -0.118 0.000 2.762 70 T HA 0.497 4.847 4.350 -0.000 0.000 0.301 70 T C -1.367 173.251 174.700 -0.136 0.000 1.299 70 T CA -0.634 61.387 62.100 -0.132 0.000 1.005 70 T CB 0.792 69.617 68.868 -0.070 0.000 1.377 70 T HN -0.195 nan 8.240 nan 0.000 0.504 71 L N 1.573 122.727 121.223 -0.116 0.000 2.416 71 L HA 0.824 5.164 4.340 -0.000 0.000 0.262 71 L C 0.420 177.289 176.870 -0.001 0.000 1.093 71 L CA -1.027 53.766 54.840 -0.079 0.000 0.801 71 L CB 1.292 43.319 42.059 -0.052 0.000 1.191 71 L HN 0.809 nan 8.230 nan 0.000 0.459 72 A N 1.547 124.370 122.820 0.004 0.000 2.354 72 A HA 0.650 4.970 4.320 -0.000 0.000 0.321 72 A C -2.166 175.474 177.584 0.094 0.000 1.125 72 A CA -1.536 50.522 52.037 0.034 0.000 0.799 72 A CB 1.218 20.220 19.000 0.002 0.000 1.293 72 A HN 0.514 nan 8.150 nan 0.000 0.452 73 P HA -0.192 nan 4.420 nan 0.000 0.216 73 P C 1.625 179.001 177.300 0.126 0.000 1.150 73 P CA 2.515 65.701 63.100 0.144 0.000 0.843 73 P CB 0.134 31.923 31.700 0.148 0.000 0.787 74 A N -0.080 122.782 122.820 0.071 0.000 1.978 74 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 74 A C 1.865 179.457 177.584 0.013 0.000 1.170 74 A CA 2.003 54.063 52.037 0.040 0.000 0.636 74 A CB -1.363 17.645 19.000 0.013 0.000 0.810 74 A HN 0.133 nan 8.150 nan 0.000 0.448 75 D N -1.636 118.755 120.400 -0.015 0.000 2.310 75 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 75 D C 0.897 177.058 176.300 -0.231 0.000 0.965 75 D CA 0.998 54.913 54.000 -0.142 0.000 0.879 75 D CB -0.256 40.409 40.800 -0.224 0.000 0.921 75 D HN 0.680 nan 8.370 nan 0.000 0.510 76 Y N 0.637 120.880 120.300 -0.093 0.000 2.490 76 Y HA 0.068 4.618 4.550 -0.000 0.000 0.281 76 Y C 0.897 176.753 175.900 -0.072 0.000 1.174 76 Y CA 0.164 58.201 58.100 -0.105 0.000 1.295 76 Y CB 0.021 38.381 38.460 -0.167 0.000 1.062 76 Y HN -0.279 nan 8.280 nan 0.000 0.522 77 T N 0.426 115.010 114.554 0.049 0.000 2.871 77 T HA 0.253 4.603 4.350 -0.000 0.000 0.296 77 T C 1.269 175.977 174.700 0.014 0.000 0.998 77 T CA 1.209 63.330 62.100 0.035 0.000 1.162 77 T CB 0.189 69.069 68.868 0.021 0.000 0.947 77 T HN 0.676 nan 8.240 nan 0.000 0.536 78 G N 2.302 111.116 108.800 0.023 0.000 2.184 78 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 78 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 78 G C 1.152 176.059 174.900 0.012 0.000 0.975 78 G CA 0.381 45.489 45.100 0.013 0.000 0.642 78 G HN 1.017 nan 8.290 nan 0.000 0.536 79 A N 0.419 123.251 122.820 0.019 0.000 1.898 79 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 79 A C 2.152 179.748 177.584 0.021 0.000 1.181 79 A CA 2.165 54.212 52.037 0.016 0.000 0.620 79 A CB -0.504 18.519 19.000 0.038 0.000 0.819 79 A HN 0.607 nan 8.150 nan 0.000 0.442 80 N N 0.504 119.219 118.700 0.025 0.000 2.120 80 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 80 N C 1.911 177.427 175.510 0.009 0.000 1.024 80 N CA 1.524 54.581 53.050 0.011 0.000 0.852 80 N CB -0.217 38.275 38.487 0.007 0.000 1.003 80 N HN 0.361 nan 8.380 nan 0.000 0.424 81 A N 0.644 123.471 122.820 0.011 0.000 1.933 81 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 81 A C 2.322 179.911 177.584 0.008 0.000 1.175 81 A CA 1.749 53.792 52.037 0.010 0.000 0.628 81 A CB -0.648 18.358 19.000 0.011 0.000 0.814 81 A HN 0.484 nan 8.150 nan 0.000 0.444 82 A N -1.203 121.622 122.820 0.008 0.000 1.903 82 A HA 0.330 4.650 4.320 -0.000 0.000 0.213 82 A C 1.757 179.346 177.584 0.008 0.000 1.185 82 A CA 1.288 53.329 52.037 0.008 0.000 0.628 82 A CB -0.165 18.840 19.000 0.008 0.000 0.830 82 A HN 0.433 nan 8.150 nan 0.000 0.446 83 L N -2.181 119.047 121.223 0.008 0.000 3.086 83 L HA 0.220 4.560 4.340 -0.000 0.000 0.274 83 L C -0.185 176.686 176.870 0.002 0.000 1.184 83 L CA -0.150 54.694 54.840 0.007 0.000 1.002 83 L CB 0.405 42.470 42.059 0.010 0.000 1.383 83 L HN 0.233 nan 8.230 nan 0.000 0.582 84 K N 0.703 121.103 120.400 0.000 0.000 3.096 84 K HA -0.153 4.167 4.320 -0.000 0.000 0.266 84 K C -0.245 176.345 176.600 -0.018 0.000 1.043 84 K CA 0.665 56.949 56.287 -0.006 0.000 0.758 84 K CB -2.032 30.466 32.500 -0.003 0.000 1.260 84 K HN 0.306 nan 8.250 nan 0.000 0.481 85 V N -2.497 117.406 119.914 -0.018 0.000 2.769 85 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 85 V C 0.167 176.230 176.094 -0.051 0.000 1.058 85 V CA -0.967 61.311 62.300 -0.037 0.000 0.952 85 V CB 2.296 34.107 31.823 -0.020 0.000 1.019 85 V HN 0.044 nan 8.190 nan 0.000 0.445 86 D N 1.335 121.673 120.400 -0.103 0.000 2.384 86 D HA 0.468 5.108 4.640 -0.000 0.000 0.250 86 D C -0.243 175.892 176.300 -0.275 0.000 1.029 86 D CA -0.672 53.234 54.000 -0.156 0.000 0.990 86 D CB 1.508 42.224 40.800 -0.141 0.000 1.175 86 D HN 0.558 nan 8.370 nan 0.000 0.532 87 R N 0.304 120.512 120.500 -0.486 0.000 2.441 87 R HA 0.428 4.768 4.340 -0.000 0.000 0.300 87 R C 0.440 176.363 176.300 -0.629 0.000 1.284 87 R CA -0.251 55.331 56.100 -0.862 0.000 1.069 87 R CB 0.118 29.436 30.300 -1.636 0.000 1.087 87 R HN 0.274 nan 8.270 nan 0.000 0.519 88 G N 1.883 110.398 108.800 -0.475 0.000 2.338 88 G HA2 0.167 4.127 3.960 -0.000 0.000 0.298 88 G HA3 0.167 4.127 3.960 -0.000 0.000 0.298 88 G C -0.711 173.983 174.900 -0.342 0.000 1.140 88 G CA -0.555 44.319 45.100 -0.376 0.000 0.860 88 G HN 0.579 nan 8.290 nan 0.000 0.470 89 H N 1.068 120.073 119.070 -0.109 0.000 2.732 89 H HA 0.105 4.660 4.556 -0.000 0.000 0.351 89 H C 1.338 176.646 175.328 -0.033 0.000 1.090 89 H CA 0.144 56.172 56.048 -0.033 0.000 1.431 89 H CB 1.587 31.371 29.762 0.036 0.000 1.447 89 H HN 0.545 nan 8.280 nan 0.000 0.582 90 Q N 1.843 121.690 119.800 0.079 0.000 1.994 90 Q HA 0.178 4.518 4.340 -0.000 0.000 0.197 90 Q C 0.568 176.655 176.000 0.145 0.000 0.981 90 Q CA 0.611 56.478 55.803 0.106 0.000 0.838 90 Q CB 0.049 28.804 28.738 0.027 0.000 0.904 90 Q HN 0.709 nan 8.270 nan 0.000 0.460 91 A N 3.630 126.453 122.820 0.005 0.000 2.450 91 A HA 0.245 4.565 4.320 -0.000 0.000 0.255 91 A C -2.193 175.255 177.584 -0.227 0.000 1.096 91 A CA -1.129 50.749 52.037 -0.266 0.000 0.778 91 A CB -0.198 18.683 19.000 -0.199 0.000 1.031 91 A HN 0.093 nan 8.150 nan 0.000 0.494 92 P HA 0.121 nan 4.420 nan 0.000 0.280 92 P C 0.749 177.863 177.300 -0.309 0.000 1.244 92 P CA -0.451 62.480 63.100 -0.282 0.000 0.784 92 P CB 1.254 32.794 31.700 -0.266 0.000 0.913 93 L N 4.974 125.942 121.223 -0.424 0.000 1.976 93 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 93 L C 2.443 179.184 176.870 -0.216 0.000 1.071 93 L CA 2.620 57.266 54.840 -0.325 0.000 0.746 93 L CB -1.634 40.146 42.059 -0.465 0.000 0.890 93 L HN 0.460 nan 8.230 nan 0.000 0.432 94 A N -1.738 120.950 122.820 -0.220 0.000 2.019 94 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 94 A C 2.278 179.765 177.584 -0.161 0.000 1.164 94 A CA 1.786 53.715 52.037 -0.181 0.000 0.644 94 A CB -0.748 18.156 19.000 -0.160 0.000 0.805 94 A HN 0.560 nan 8.150 nan 0.000 0.449 95 S N -0.901 114.702 115.700 -0.162 0.000 2.489 95 S HA 0.170 4.639 4.470 -0.000 0.000 0.228 95 S C 1.177 175.709 174.600 -0.114 0.000 0.995 95 S CA 0.854 58.976 58.200 -0.131 0.000 0.934 95 S CB -0.062 63.062 63.200 -0.127 0.000 0.771 95 S HN 0.502 nan 8.310 nan 0.000 0.522 96 L N -0.180 120.972 121.223 -0.119 0.000 3.086 96 L HA 0.402 4.741 4.340 -0.000 0.000 0.274 96 L C 1.791 178.641 176.870 -0.034 0.000 1.184 96 L CA 0.097 54.897 54.840 -0.067 0.000 1.002 96 L CB 0.052 42.077 42.059 -0.057 0.000 1.383 96 L HN 0.200 nan 8.230 nan 0.000 0.582 97 A N 0.316 123.083 122.820 -0.089 0.000 2.239 97 A HA 0.099 4.419 4.320 -0.000 0.000 0.209 97 A C 2.036 179.486 177.584 -0.223 0.000 1.171 97 A CA 1.168 53.131 52.037 -0.124 0.000 0.768 97 A CB -0.594 18.232 19.000 -0.289 0.000 0.790 97 A HN 0.373 nan 8.150 nan 0.000 0.478 98 G N -0.154 108.556 108.800 -0.151 0.000 2.813 98 G HA2 0.284 4.244 3.960 -0.000 0.000 0.209 98 G HA3 0.284 4.244 3.960 -0.000 0.000 0.209 98 G C 0.790 175.660 174.900 -0.050 0.000 1.150 98 G CA 0.648 45.665 45.100 -0.138 0.000 0.785 98 G HN 0.731 nan 8.290 nan 0.000 0.535 99 V N -0.585 119.338 119.914 0.016 0.000 3.185 99 V HA 0.379 4.499 4.120 -0.000 0.000 0.305 99 V C 1.621 177.760 176.094 0.076 0.000 1.090 99 V CA 0.480 62.800 62.300 0.034 0.000 1.107 99 V CB 1.135 32.995 31.823 0.062 0.000 1.061 99 V HN 0.227 nan 8.190 nan 0.000 0.480 100 S N 0.432 116.114 115.700 -0.030 0.000 2.474 100 S HA -0.110 4.359 4.470 -0.000 0.000 0.235 100 S C 0.716 175.325 174.600 0.014 0.000 0.997 100 S CA 0.805 58.976 58.200 -0.049 0.000 0.949 100 S CB -0.679 62.372 63.200 -0.249 0.000 0.766 100 S HN 1.099 nan 8.310 nan 0.000 0.517 101 D N 0.388 120.806 120.400 0.031 0.000 2.788 101 D HA 0.080 4.719 4.640 -0.000 0.000 0.289 101 D C 1.150 177.359 176.300 -0.152 0.000 1.340 101 D CA -0.790 53.177 54.000 -0.055 0.000 0.831 101 D CB -1.067 39.730 40.800 -0.006 0.000 1.103 101 D HN 0.626 nan 8.370 nan 0.000 0.476 102 W N 1.355 122.593 121.300 -0.103 0.000 2.331 102 W HA -0.147 4.513 4.660 -0.000 0.000 0.291 102 W C 0.490 176.923 176.519 -0.145 0.000 1.214 102 W CA 0.803 58.080 57.345 -0.113 0.000 1.228 102 W CB -0.622 28.781 29.460 -0.095 0.000 1.135 102 W HN 0.069 nan 8.180 nan 0.000 0.537 103 E N 1.306 120.697 120.200 -1.348 0.000 2.267 103 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 103 E C 2.412 178.495 176.600 -0.861 0.000 0.998 103 E CA 2.016 57.640 56.400 -1.293 0.000 0.830 103 E CB -0.258 28.792 29.700 -1.082 0.000 0.751 103 E HN 0.365 nan 8.360 nan 0.000 0.491 104 S N 0.660 115.803 115.700 -0.928 0.000 2.474 104 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 104 S C 1.896 176.280 174.600 -0.359 0.000 0.997 104 S CA 0.466 57.891 58.200 -1.292 0.000 0.949 104 S CB -0.307 62.423 63.200 -0.783 0.000 0.766 104 S HN 0.201 nan 8.310 nan 0.000 0.517 105 L N 1.214 122.401 121.223 -0.060 0.000 2.275 105 L HA 0.044 4.384 4.340 -0.000 0.000 0.215 105 L C 1.539 178.569 176.870 0.266 0.000 1.119 105 L CA 0.756 55.730 54.840 0.224 0.000 0.790 105 L CB -0.465 41.724 42.059 0.216 0.000 0.919 105 L HN 0.340 nan 8.230 nan 0.000 0.443 106 N N -1.851 116.930 118.700 0.135 0.000 2.230 106 N HA 0.034 4.774 4.740 -0.000 0.000 0.202 106 N C -0.315 175.420 175.510 0.375 0.000 1.119 106 N CA -0.009 53.203 53.050 0.270 0.000 0.851 106 N CB 0.386 38.910 38.487 0.061 0.000 0.990 106 N HN 0.100 nan 8.380 nan 0.000 0.497 107 Y N 0.965 121.368 120.300 0.172 0.000 2.411 107 Y HA 0.103 4.653 4.550 -0.000 0.000 0.333 107 Y C 1.875 177.854 175.900 0.132 0.000 1.186 107 Y CA -0.708 57.477 58.100 0.141 0.000 1.381 107 Y CB 0.622 39.161 38.460 0.133 0.000 1.273 107 Y HN -0.105 nan 8.280 nan 0.000 0.546 108 L N 1.293 122.673 121.223 0.261 0.000 2.465 108 L HA -0.137 4.203 4.340 -0.000 0.000 0.224 108 L C 2.047 179.013 176.870 0.159 0.000 1.145 108 L CA 1.048 55.986 54.840 0.163 0.000 0.834 108 L CB -0.427 41.721 42.059 0.149 0.000 0.944 108 L HN 0.676 nan 8.230 nan 0.000 0.451 109 S N -0.785 115.011 115.700 0.160 0.000 2.442 109 S HA -0.185 4.285 4.470 -0.000 0.000 0.236 109 S C 1.559 176.198 174.600 0.066 0.000 1.007 109 S CA 1.350 59.620 58.200 0.116 0.000 0.965 109 S CB -0.417 62.857 63.200 0.124 0.000 0.773 109 S HN 0.448 nan 8.310 nan 0.000 0.504 110 N N 0.510 119.236 118.700 0.044 0.000 2.268 110 N HA 0.247 4.987 4.740 -0.000 0.000 0.204 110 N C -0.702 174.789 175.510 -0.031 0.000 1.124 110 N CA -0.088 52.922 53.050 -0.068 0.000 0.838 110 N CB 0.074 38.479 38.487 -0.137 0.000 0.994 110 N HN 0.306 nan 8.380 nan 0.000 0.489 111 I N 0.149 120.715 120.570 -0.006 0.000 2.689 111 I HA 0.377 4.547 4.170 -0.000 0.000 0.299 111 I C 0.247 176.352 176.117 -0.021 0.000 1.059 111 I CA -0.581 60.643 61.300 -0.127 0.000 1.055 111 I CB 1.428 39.263 38.000 -0.276 0.000 1.243 111 I HN 0.032 nan 8.210 nan 0.000 0.425 112 T N 1.690 116.137 114.554 -0.177 0.000 2.865 112 T HA 0.641 4.991 4.350 -0.000 0.000 0.294 112 T C -3.038 171.527 174.700 -0.225 0.000 1.119 112 T CA -2.144 59.764 62.100 -0.319 0.000 1.007 112 T CB 2.108 70.695 68.868 -0.468 0.000 1.225 112 T HN 0.200 nan 8.240 nan 0.000 0.515 113 P HA 0.321 nan 4.420 nan 0.000 0.273 113 P C -1.040 176.193 177.300 -0.112 0.000 1.428 113 P CA -0.125 62.949 63.100 -0.043 0.000 0.995 113 P CB 0.146 31.837 31.700 -0.015 0.000 1.286 114 Q N 3.231 122.920 119.800 -0.185 0.000 2.307 114 Q HA 0.222 4.562 4.340 -0.000 0.000 0.262 114 Q C -0.255 175.635 176.000 -0.184 0.000 0.961 114 Q CA -0.981 54.669 55.803 -0.256 0.000 0.882 114 Q CB 0.967 29.338 28.738 -0.611 0.000 1.264 114 Q HN 0.147 nan 8.270 nan 0.000 0.446 115 K N 2.118 122.451 120.400 -0.112 0.000 2.530 115 K HA -0.030 4.289 4.320 -0.000 0.000 0.280 115 K C 0.730 177.266 176.600 -0.107 0.000 1.004 115 K CA 0.389 56.628 56.287 -0.080 0.000 1.071 115 K CB 0.701 33.176 32.500 -0.041 0.000 0.876 115 K HN 0.731 nan 8.250 nan 0.000 0.487 116 S N 2.489 118.144 115.700 -0.076 0.000 2.370 116 S HA -0.168 4.301 4.470 -0.000 0.000 0.226 116 S C 1.126 175.689 174.600 -0.061 0.000 1.033 116 S CA 1.439 59.598 58.200 -0.069 0.000 1.011 116 S CB -0.038 63.137 63.200 -0.041 0.000 0.852 116 S HN 0.535 nan 8.310 nan 0.000 0.457 117 D N 0.972 121.346 120.400 -0.044 0.000 2.178 117 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 117 D C 1.823 178.092 176.300 -0.053 0.000 0.980 117 D CA 0.483 54.464 54.000 -0.031 0.000 0.842 117 D CB -0.347 40.447 40.800 -0.009 0.000 0.948 117 D HN 0.254 nan 8.370 nan 0.000 0.472 118 L N 0.963 122.133 121.223 -0.088 0.000 2.023 118 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 118 L C 1.773 178.551 176.870 -0.153 0.000 1.073 118 L CA 1.605 56.360 54.840 -0.142 0.000 0.745 118 L CB -0.967 40.983 42.059 -0.183 0.000 0.900 118 L HN -0.122 nan 8.230 nan 0.000 0.435 119 N N -0.412 118.175 118.700 -0.188 0.000 2.061 119 N HA -0.259 4.480 4.740 -0.000 0.000 0.193 119 N C 1.778 177.264 175.510 -0.041 0.000 1.030 119 N CA 2.083 55.043 53.050 -0.150 0.000 0.856 119 N CB -0.156 38.227 38.487 -0.174 0.000 1.023 119 N HN 0.591 nan 8.380 nan 0.000 0.424 120 Q N -1.446 118.326 119.800 -0.047 0.000 2.425 120 Q HA 0.195 4.535 4.340 -0.000 0.000 0.204 120 Q C 1.032 177.016 176.000 -0.026 0.000 0.933 120 Q CA 0.503 56.291 55.803 -0.026 0.000 0.939 120 Q CB 0.591 29.317 28.738 -0.020 0.000 1.044 120 Q HN 0.424 nan 8.270 nan 0.000 0.513 121 G N 0.130 108.908 108.800 -0.036 0.000 3.157 121 G HA2 0.274 4.234 3.960 -0.000 0.000 0.206 121 G HA3 0.274 4.234 3.960 -0.000 0.000 0.206 121 G C 0.985 175.856 174.900 -0.048 0.000 1.903 121 G CA 0.337 45.421 45.100 -0.026 0.000 0.771 121 G HN 0.198 nan 8.290 nan 0.000 0.750 122 A N -0.768 122.008 122.820 -0.073 0.000 1.940 122 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 122 A C 2.128 179.512 177.584 -0.333 0.000 1.176 122 A CA 1.704 53.675 52.037 -0.110 0.000 0.631 122 A CB -0.866 18.069 19.000 -0.109 0.000 0.814 122 A HN 0.612 nan 8.150 nan 0.000 0.446 123 W N 0.539 121.471 121.300 -0.615 0.000 2.358 123 W HA -0.182 4.477 4.660 -0.000 0.000 0.303 123 W C 2.357 178.628 176.519 -0.413 0.000 1.208 123 W CA 1.915 58.879 57.345 -0.636 0.000 1.274 123 W CB -0.207 28.913 29.460 -0.566 0.000 1.138 123 W HN 0.439 nan 8.180 nan 0.000 0.515 124 A N 0.840 123.560 122.820 -0.168 0.000 1.898 124 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 124 A C 2.022 179.452 177.584 -0.256 0.000 1.181 124 A CA 1.511 53.439 52.037 -0.182 0.000 0.620 124 A CB -0.817 18.136 19.000 -0.080 0.000 0.819 124 A HN 0.318 nan 8.150 nan 0.000 0.442 125 R N -1.132 119.235 120.500 -0.222 0.000 2.092 125 R HA -0.074 4.265 4.340 -0.000 0.000 0.231 125 R C 2.073 178.038 176.300 -0.558 0.000 1.119 125 R CA 1.281 57.260 56.100 -0.201 0.000 0.970 125 R CB -0.507 29.823 30.300 0.051 0.000 0.864 125 R HN 0.495 nan 8.270 nan 0.000 0.440 126 L N 1.701 122.384 121.223 -0.900 0.000 2.027 126 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 126 L C 1.723 178.104 176.870 -0.815 0.000 1.074 126 L CA 1.813 55.858 54.840 -1.324 0.000 0.745 126 L CB -0.407 40.911 42.059 -1.235 0.000 0.898 126 L HN 0.081 nan 8.230 nan 0.000 0.433 127 E N -0.380 119.420 120.200 -0.668 0.000 2.097 127 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 127 E C 1.811 178.223 176.600 -0.313 0.000 1.000 127 E CA 1.530 57.657 56.400 -0.455 0.000 0.804 127 E CB -0.170 29.300 29.700 -0.383 0.000 0.740 127 E HN 0.572 nan 8.360 nan 0.000 0.454 128 D N 0.231 120.459 120.400 -0.287 0.000 2.117 128 D HA -0.147 4.492 4.640 -0.000 0.000 0.197 128 D C 2.051 178.255 176.300 -0.161 0.000 0.987 128 D CA 0.913 54.802 54.000 -0.185 0.000 0.829 128 D CB -0.158 40.560 40.800 -0.136 0.000 0.961 128 D HN 0.106 nan 8.370 nan 0.000 0.460 129 Q N 0.483 120.151 119.800 -0.220 0.000 2.123 129 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 129 Q C 2.045 177.984 176.000 -0.102 0.000 0.966 129 Q CA 0.647 56.377 55.803 -0.122 0.000 0.845 129 Q CB -0.262 28.429 28.738 -0.079 0.000 0.907 129 Q HN 0.551 nan 8.270 nan 0.000 0.439 130 E N 1.031 121.126 120.200 -0.174 0.000 2.058 130 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 130 E C 2.093 178.665 176.600 -0.047 0.000 0.997 130 E CA 0.964 57.311 56.400 -0.088 0.000 0.801 130 E CB 0.023 29.647 29.700 -0.128 0.000 0.746 130 E HN 0.172 nan 8.360 nan 0.000 0.450 131 R N 0.505 120.958 120.500 -0.078 0.000 2.092 131 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 131 R C 2.183 178.457 176.300 -0.043 0.000 1.119 131 R CA 1.523 57.587 56.100 -0.061 0.000 0.970 131 R CB 0.047 30.294 30.300 -0.089 0.000 0.864 131 R HN 0.043 nan 8.270 nan 0.000 0.440 132 K N 0.352 120.728 120.400 -0.040 0.000 2.211 132 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 132 K C 2.002 178.603 176.600 0.002 0.000 1.050 132 K CA 0.916 57.191 56.287 -0.019 0.000 0.945 132 K CB -0.052 32.441 32.500 -0.011 0.000 0.732 132 K HN 0.215 nan 8.250 nan 0.000 0.451 133 L N 0.458 121.689 121.223 0.013 0.000 2.081 133 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 133 L C 2.235 179.120 176.870 0.024 0.000 1.080 133 L CA 0.740 55.601 54.840 0.035 0.000 0.754 133 L CB -0.333 41.759 42.059 0.055 0.000 0.893 133 L HN 0.165 nan 8.230 nan 0.000 0.433 134 I N -0.110 120.463 120.570 0.005 0.000 3.001 134 I HA -0.210 3.960 4.170 -0.000 0.000 0.268 134 I C 1.642 177.755 176.117 -0.007 0.000 1.267 134 I CA 1.248 62.545 61.300 -0.005 0.000 1.472 134 I CB -0.446 37.538 38.000 -0.026 0.000 1.089 134 I HN 0.177 nan 8.210 nan 0.000 0.468 135 D N 0.465 120.862 120.400 -0.005 0.000 2.277 135 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 135 D C 0.913 177.215 176.300 0.004 0.000 0.962 135 D CA 0.393 54.389 54.000 -0.006 0.000 0.865 135 D CB -0.092 40.703 40.800 -0.008 0.000 0.939 135 D HN 0.318 nan 8.370 nan 0.000 0.510 136 R N 0.555 121.064 120.500 0.015 0.000 2.537 136 R HA 0.275 4.615 4.340 -0.000 0.000 0.280 136 R C 1.217 177.529 176.300 0.020 0.000 1.058 136 R CA -0.041 56.072 56.100 0.023 0.000 1.057 136 R CB 0.690 31.012 30.300 0.037 0.000 0.973 136 R HN -0.058 nan 8.270 nan 0.000 0.438 137 A N 2.806 125.637 122.820 0.018 0.000 1.972 137 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 137 A C 1.266 178.862 177.584 0.021 0.000 1.169 137 A CA 1.772 53.818 52.037 0.016 0.000 0.635 137 A CB -0.240 18.768 19.000 0.013 0.000 0.810 137 A HN 0.861 nan 8.150 nan 0.000 0.446 138 D N -0.906 119.510 120.400 0.027 0.000 2.339 138 D HA 0.120 4.759 4.640 -0.000 0.000 0.217 138 D C 0.267 176.590 176.300 0.039 0.000 1.050 138 D CA 0.003 54.022 54.000 0.031 0.000 0.856 138 D CB -0.291 40.528 40.800 0.032 0.000 0.922 138 D HN 0.435 nan 8.370 nan 0.000 0.518 139 I N 1.577 122.172 120.570 0.041 0.000 2.354 139 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 139 I C 0.870 177.011 176.117 0.040 0.000 1.007 139 I CA -0.430 60.900 61.300 0.051 0.000 1.167 139 I CB 1.809 39.843 38.000 0.058 0.000 1.320 139 I HN -0.087 nan 8.210 nan 0.000 0.458 140 S N 2.292 118.023 115.700 0.053 0.000 2.502 140 S HA 0.262 4.731 4.470 -0.000 0.000 0.215 140 S C 0.591 175.221 174.600 0.050 0.000 1.009 140 S CA -0.213 58.015 58.200 0.048 0.000 0.908 140 S CB 0.361 63.599 63.200 0.064 0.000 0.801 140 S HN 0.491 nan 8.310 nan 0.000 0.505 141 S N 0.280 116.021 115.700 0.069 0.000 2.556 141 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 141 S C -1.345 173.248 174.600 -0.011 0.000 1.135 141 S CA -0.676 57.546 58.200 0.036 0.000 0.858 141 S CB 2.226 65.496 63.200 0.116 0.000 1.114 141 S HN 0.162 nan 8.310 nan 0.000 0.468 142 V N 2.889 122.749 119.914 -0.092 0.000 2.444 142 V HA 0.458 4.578 4.120 -0.000 0.000 0.294 142 V C -1.668 174.265 176.094 -0.268 0.000 1.022 142 V CA -0.549 61.688 62.300 -0.106 0.000 0.850 142 V CB 0.879 32.689 31.823 -0.023 0.000 0.992 142 V HN 0.867 nan 8.190 nan 0.000 0.426 143 Y N 2.335 122.374 120.300 -0.436 0.000 2.331 143 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 143 Y C 0.716 176.336 175.900 -0.466 0.000 0.976 143 Y CA -0.303 57.461 58.100 -0.559 0.000 1.137 143 Y CB 2.162 39.977 38.460 -1.075 0.000 1.172 143 Y HN 0.572 nan 8.280 nan 0.000 0.478 144 T N 3.311 117.690 114.554 -0.292 0.000 2.893 144 T HA 0.670 5.020 4.350 -0.000 0.000 0.291 144 T C -1.041 173.526 174.700 -0.222 0.000 1.028 144 T CA -0.726 61.188 62.100 -0.309 0.000 0.995 144 T CB 1.628 70.101 68.868 -0.659 0.000 1.051 144 T HN 0.239 nan 8.240 nan 0.000 0.470 145 V N 1.851 121.811 119.914 0.076 0.000 2.540 145 V HA 0.779 4.899 4.120 -0.000 0.000 0.302 145 V C 0.054 176.317 176.094 0.282 0.000 1.035 145 V CA -0.636 61.798 62.300 0.223 0.000 0.873 145 V CB 1.870 33.868 31.823 0.292 0.000 0.992 145 V HN 0.970 nan 8.190 nan 0.000 0.428 146 T N 2.386 117.017 114.554 0.130 0.000 2.906 146 T HA 0.916 5.266 4.350 -0.000 0.000 0.295 146 T C -0.239 174.012 174.700 -0.748 0.000 1.075 146 T CA 0.296 62.266 62.100 -0.217 0.000 1.005 146 T CB 1.891 70.881 68.868 0.203 0.000 1.136 146 T HN 1.317 nan 8.240 nan 0.000 0.498 147 G N 2.463 110.373 108.800 -1.483 0.000 2.430 147 G HA2 0.629 4.589 3.960 -0.000 0.000 0.300 147 G HA3 0.629 4.589 3.960 -0.000 0.000 0.300 147 G C -3.444 170.877 174.900 -0.966 0.000 1.330 147 G CA -0.822 43.691 45.100 -0.978 0.000 0.813 147 G HN 0.624 nan 8.290 nan 0.000 0.487 148 P HA 0.642 nan 4.420 nan 0.000 0.285 148 P C -0.668 176.511 177.300 -0.201 0.000 1.280 148 P CA -0.613 62.171 63.100 -0.526 0.000 0.862 148 P CB 2.164 33.434 31.700 -0.717 0.000 1.153 149 L N 0.987 121.994 121.223 -0.360 0.000 2.334 149 L HA 0.442 4.782 4.340 -0.000 0.000 0.272 149 L C -0.375 176.171 176.870 -0.540 0.000 1.020 149 L CA -0.851 53.845 54.840 -0.239 0.000 0.812 149 L CB 0.952 42.983 42.059 -0.047 0.000 1.264 149 L HN 0.349 nan 8.230 nan 0.000 0.439 150 Y N 0.208 120.521 120.300 0.021 0.000 2.787 150 Y HA 0.280 4.830 4.550 -0.000 0.000 0.352 150 Y C 0.447 176.352 175.900 0.008 0.000 1.027 150 Y CA -0.490 57.613 58.100 0.005 0.000 1.219 150 Y CB 0.800 39.279 38.460 0.031 0.000 1.110 150 Y HN 0.590 nan 8.280 nan 0.000 0.614 151 E N 1.257 121.513 120.200 0.094 0.000 2.485 151 E HA 0.184 4.534 4.350 -0.000 0.000 0.213 151 E C 0.327 176.956 176.600 0.048 0.000 0.923 151 E CA -0.069 56.370 56.400 0.065 0.000 1.054 151 E CB 1.005 30.727 29.700 0.038 0.000 1.077 151 E HN 0.520 nan 8.360 nan 0.000 0.509 152 R N 0.508 121.034 120.500 0.043 0.000 2.764 152 R HA 0.353 4.693 4.340 -0.000 0.000 0.270 152 R C -1.454 174.865 176.300 0.032 0.000 1.014 152 R CA -0.874 55.245 56.100 0.031 0.000 0.904 152 R CB 0.942 31.255 30.300 0.022 0.000 1.236 152 R HN -0.266 nan 8.270 nan 0.000 0.466 153 D N 1.933 122.345 120.400 0.020 0.000 2.358 153 D HA 0.101 4.741 4.640 -0.000 0.000 0.258 153 D C 0.344 176.651 176.300 0.010 0.000 1.223 153 D CA -0.200 53.807 54.000 0.012 0.000 0.886 153 D CB 0.902 41.701 40.800 -0.001 0.000 1.120 153 D HN 0.519 nan 8.370 nan 0.000 0.482 154 M N 2.432 122.040 119.600 0.013 0.000 2.371 154 M HA 0.281 4.761 4.480 -0.000 0.000 0.246 154 M C 0.966 177.273 176.300 0.012 0.000 1.103 154 M CA 0.019 55.327 55.300 0.012 0.000 1.010 154 M CB -0.563 32.043 32.600 0.011 0.000 1.457 154 M HN 0.589 nan 8.290 nan 0.000 0.486 155 G N 1.600 110.401 108.800 0.003 0.000 2.655 155 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.680 155 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.680 155 G C -0.961 173.943 174.900 0.007 0.000 1.302 155 G CA -1.007 44.095 45.100 0.003 0.000 0.872 155 G HN 0.173 nan 8.290 nan 0.000 0.540 156 K N -0.237 120.181 120.400 0.030 0.000 2.316 156 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 156 K C 0.388 177.100 176.600 0.187 0.000 0.934 156 K CA -0.903 55.448 56.287 0.106 0.000 0.802 156 K CB 1.945 34.457 32.500 0.020 0.000 1.171 156 K HN 0.557 nan 8.250 nan 0.000 0.426 157 L N 4.691 126.122 121.223 0.346 0.000 2.559 157 L HA -0.000 4.339 4.340 -0.000 0.000 0.274 157 L C -0.844 176.032 176.870 0.009 0.000 1.205 157 L CA -0.808 54.042 54.840 0.017 0.000 0.907 157 L CB 0.182 42.065 42.059 -0.293 0.000 1.153 157 L HN 0.387 nan 8.230 nan 0.000 0.490 158 P HA -0.049 nan 4.420 nan 0.000 0.225 158 P C 1.089 178.374 177.300 -0.025 0.000 1.156 158 P CA 0.742 63.839 63.100 -0.005 0.000 0.787 158 P CB 0.315 32.013 31.700 -0.003 0.000 0.802 159 G N -1.183 107.581 108.800 -0.060 0.000 3.088 159 G HA2 0.067 4.027 3.960 -0.000 0.000 0.212 159 G HA3 0.067 4.027 3.960 -0.000 0.000 0.212 159 G C 0.212 175.063 174.900 -0.082 0.000 1.173 159 G CA 0.302 45.365 45.100 -0.062 0.000 0.779 159 G HN 0.341 nan 8.290 nan 0.000 0.540 160 T N -1.459 113.039 114.554 -0.094 0.000 2.896 160 T HA 0.415 4.764 4.350 -0.000 0.000 0.297 160 T C 0.181 174.860 174.700 -0.034 0.000 1.108 160 T CA -0.435 61.607 62.100 -0.096 0.000 1.004 160 T CB 1.972 70.720 68.868 -0.200 0.000 1.159 160 T HN -0.116 nan 8.240 nan 0.000 0.499 161 Q N 1.105 120.889 119.800 -0.027 0.000 2.408 161 Q HA 0.324 4.664 4.340 -0.000 0.000 0.205 161 Q C 0.154 176.159 176.000 0.009 0.000 0.919 161 Q CA 0.671 56.471 55.803 -0.005 0.000 0.932 161 Q CB 0.151 28.880 28.738 -0.015 0.000 1.058 161 Q HN 0.534 nan 8.270 nan 0.000 0.517 162 K N 0.280 120.679 120.400 -0.003 0.000 2.355 162 K HA 0.323 4.642 4.320 -0.000 0.000 0.270 162 K C -0.200 176.466 176.600 0.110 0.000 1.003 162 K CA -0.033 56.260 56.287 0.009 0.000 0.957 162 K CB 0.694 33.160 32.500 -0.056 0.000 0.939 162 K HN 0.068 nan 8.250 nan 0.000 0.482 163 A N 3.922 126.765 122.820 0.038 0.000 2.477 163 A HA 0.157 4.477 4.320 -0.000 0.000 0.246 163 A C -0.246 177.367 177.584 0.048 0.000 1.078 163 A CA 0.012 52.055 52.037 0.011 0.000 0.770 163 A CB -0.028 18.946 19.000 -0.043 0.000 1.011 163 A HN 0.919 nan 8.150 nan 0.000 0.494 164 H N -0.635 118.378 119.070 -0.095 0.000 3.014 164 H HA 0.635 5.190 4.556 -0.000 0.000 0.337 164 H C -1.702 173.621 175.328 -0.008 0.000 1.320 164 H CA -0.750 55.229 56.048 -0.115 0.000 1.128 164 H CB 0.854 30.527 29.762 -0.149 0.000 1.862 164 H HN 0.357 nan 8.280 nan 0.000 0.536 165 T N 2.693 117.314 114.554 0.111 0.000 2.930 165 T HA 0.355 4.705 4.350 -0.000 0.000 0.313 165 T C 0.594 175.570 174.700 0.460 0.000 1.019 165 T CA -0.603 61.566 62.100 0.114 0.000 1.004 165 T CB 0.363 69.182 68.868 -0.081 0.000 0.987 165 T HN 0.388 nan 8.240 nan 0.000 0.456 166 I N 4.737 125.501 120.570 0.323 0.000 2.588 166 I HA 0.177 4.347 4.170 -0.000 0.000 0.283 166 I C -1.950 174.246 176.117 0.133 0.000 1.119 166 I CA -2.064 59.353 61.300 0.194 0.000 1.419 166 I CB 0.662 38.722 38.000 0.100 0.000 1.394 166 I HN 0.256 nan 8.210 nan 0.000 0.562 167 P HA -0.007 nan 4.420 nan 0.000 0.268 167 P C 0.244 177.366 177.300 -0.296 0.000 1.208 167 P CA -0.020 62.849 63.100 -0.386 0.000 0.777 167 P CB 0.593 31.795 31.700 -0.830 0.000 0.875 168 S N 0.512 116.034 115.700 -0.296 0.000 2.535 168 S HA 0.537 5.006 4.470 -0.000 0.000 0.214 168 S C 0.507 174.985 174.600 -0.203 0.000 0.980 168 S CA 0.243 58.340 58.200 -0.171 0.000 0.907 168 S CB -0.046 63.112 63.200 -0.069 0.000 0.790 168 S HN 0.637 nan 8.310 nan 0.000 0.510 169 A N -0.030 122.537 122.820 -0.423 0.000 2.566 169 A HA 0.719 5.038 4.320 -0.000 0.000 0.290 169 A C -2.228 174.956 177.584 -0.667 0.000 1.071 169 A CA -0.906 50.959 52.037 -0.286 0.000 0.658 169 A CB 0.515 19.498 19.000 -0.028 0.000 1.285 169 A HN 0.295 nan 8.150 nan 0.000 0.427 170 Y N 0.192 120.482 120.300 -0.016 0.000 2.492 170 Y HA 0.693 5.243 4.550 -0.000 0.000 0.346 170 Y C -0.297 175.798 175.900 0.325 0.000 0.997 170 Y CA -0.533 57.490 58.100 -0.128 0.000 1.025 170 Y CB 1.671 39.728 38.460 -0.672 0.000 1.263 170 Y HN 0.876 nan 8.280 nan 0.000 0.454 171 W N 1.323 122.911 121.300 0.481 0.000 2.882 171 W HA 0.835 5.495 4.660 -0.000 0.000 0.345 171 W C -1.779 175.092 176.519 0.587 0.000 1.125 171 W CA -1.266 56.379 57.345 0.501 0.000 1.167 171 W CB 2.049 31.661 29.460 0.254 0.000 1.431 171 W HN 0.539 nan 8.180 nan 0.000 0.543 172 K N 1.441 122.329 120.400 0.813 0.000 2.553 172 K HA 0.489 4.809 4.320 -0.000 0.000 0.250 172 K C -2.166 174.779 176.600 0.576 0.000 0.953 172 K CA -0.531 56.107 56.287 0.585 0.000 0.800 172 K CB 2.606 35.305 32.500 0.331 0.000 1.243 172 K HN 0.396 nan 8.250 nan 0.000 0.435 173 V N 6.038 126.245 119.914 0.488 0.000 2.448 173 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 173 V C -0.446 175.897 176.094 0.414 0.000 1.025 173 V CA -0.650 61.870 62.300 0.366 0.000 0.859 173 V CB 1.363 33.264 31.823 0.130 0.000 0.988 173 V HN 0.657 nan 8.190 nan 0.000 0.431 174 I N 5.711 126.579 120.570 0.498 0.000 2.647 174 I HA 0.700 4.870 4.170 -0.000 0.000 0.295 174 I C -0.821 175.652 176.117 0.593 0.000 1.078 174 I CA -0.615 60.935 61.300 0.417 0.000 1.048 174 I CB 2.085 40.282 38.000 0.328 0.000 1.239 174 I HN 0.683 nan 8.210 nan 0.000 0.421 175 F N 4.682 124.846 119.950 0.357 0.000 2.643 175 F HA 0.817 5.344 4.527 0.000 0.000 0.314 175 F C -1.051 174.881 175.800 0.222 0.000 1.096 175 F CA -1.218 56.941 58.000 0.266 0.000 0.953 175 F CB 1.134 40.184 39.000 0.082 0.000 1.345 175 F HN 0.316 nan 8.300 nan 0.000 0.468 176 I N 0.099 120.891 120.570 0.370 0.000 2.607 176 I HA 0.652 4.822 4.170 -0.000 0.000 0.305 176 I C -0.004 176.303 176.117 0.317 0.000 0.995 176 I CA -0.756 60.684 61.300 0.233 0.000 1.148 176 I CB 1.508 39.618 38.000 0.184 0.000 1.323 176 I HN 0.878 nan 8.210 nan 0.000 0.461 177 N N 3.393 122.239 118.700 0.244 0.000 1.742 177 N HA -0.316 4.424 4.740 -0.000 0.000 0.162 177 N C 0.498 176.208 175.510 0.333 0.000 0.678 177 N CA 2.318 55.509 53.050 0.236 0.000 1.210 177 N CB -1.142 37.426 38.487 0.135 0.000 1.358 177 N HN 0.928 nan 8.380 nan 0.000 0.440 178 N N -0.385 118.451 118.700 0.226 0.000 2.499 178 N HA 0.297 5.037 4.740 -0.000 0.000 0.182 178 N C -0.302 175.214 175.510 0.009 0.000 1.034 178 N CA 0.828 53.953 53.050 0.125 0.000 0.882 178 N CB 0.592 39.092 38.487 0.022 0.000 1.125 178 N HN 0.435 nan 8.380 nan 0.000 0.436 179 S N -1.079 114.523 115.700 -0.162 0.000 2.556 179 S HA 0.234 4.704 4.470 -0.000 0.000 0.280 179 S C -2.565 171.551 174.600 -0.805 0.000 1.141 179 S CA -1.165 56.608 58.200 -0.711 0.000 0.883 179 S CB 1.294 64.212 63.200 -0.471 0.000 1.103 179 S HN -0.134 nan 8.310 nan 0.000 0.453 180 P HA 0.086 nan 4.420 nan 0.000 0.230 180 P C 1.185 178.183 177.300 -0.503 0.000 1.158 180 P CA 0.968 63.539 63.100 -0.883 0.000 0.769 180 P CB -0.164 30.550 31.700 -1.644 0.000 0.807 181 A N 0.293 122.822 122.820 -0.486 0.000 2.019 181 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 181 A C 2.042 179.530 177.584 -0.160 0.000 1.164 181 A CA 2.269 54.143 52.037 -0.272 0.000 0.644 181 A CB -1.083 17.767 19.000 -0.249 0.000 0.805 181 A HN 0.260 nan 8.150 nan 0.000 0.449 182 V N -4.747 115.070 119.914 -0.161 0.000 3.426 182 V HA 0.319 4.438 4.120 -0.000 0.000 0.271 182 V C 0.080 176.121 176.094 -0.089 0.000 1.530 182 V CA -0.012 62.230 62.300 -0.097 0.000 1.021 182 V CB -0.760 31.008 31.823 -0.092 0.000 0.824 182 V HN 0.345 nan 8.190 nan 0.000 0.432 183 N N 0.395 119.044 118.700 -0.085 0.000 2.362 183 N HA 0.521 5.261 4.740 -0.000 0.000 0.299 183 N C -0.918 174.635 175.510 0.072 0.000 1.170 183 N CA -0.774 52.232 53.050 -0.072 0.000 0.825 183 N CB 0.723 39.223 38.487 0.020 0.000 1.299 183 N HN 0.237 nan 8.380 nan 0.000 0.502 184 H N 0.767 119.907 119.070 0.116 0.000 2.948 184 H HA 0.065 4.621 4.556 -0.000 0.000 0.351 184 H C -0.617 174.843 175.328 0.220 0.000 1.079 184 H CA 0.431 56.526 56.048 0.078 0.000 1.407 184 H CB 0.070 29.856 29.762 0.040 0.000 1.373 184 H HN 0.565 nan 8.280 nan 0.000 0.605 185 Y N -1.344 119.135 120.300 0.299 0.000 2.644 185 Y HA 0.756 5.306 4.550 -0.000 0.000 0.338 185 Y C -1.279 174.779 175.900 0.263 0.000 1.119 185 Y CA -1.350 56.951 58.100 0.335 0.000 1.060 185 Y CB 0.947 39.638 38.460 0.385 0.000 1.294 185 Y HN 0.746 nan 8.280 nan 0.000 0.472 186 A N 0.893 123.995 122.820 0.470 0.000 2.606 186 A HA 0.980 5.300 4.320 -0.000 0.000 0.293 186 A C -1.732 175.987 177.584 0.226 0.000 1.082 186 A CA -0.428 51.734 52.037 0.209 0.000 0.685 186 A CB 1.310 20.439 19.000 0.214 0.000 1.284 186 A HN 1.914 nan 8.150 nan 0.000 0.408 187 A N 0.382 123.154 122.820 -0.078 0.000 2.488 187 A HA 0.854 5.174 4.320 -0.000 0.000 0.298 187 A C -1.549 175.872 177.584 -0.270 0.000 1.044 187 A CA -0.368 51.669 52.037 -0.002 0.000 0.693 187 A CB 0.777 19.790 19.000 0.022 0.000 1.272 187 A HN 1.023 nan 8.150 nan 0.000 0.402 188 F N 0.843 120.921 119.950 0.212 0.000 2.576 188 F HA 0.777 5.304 4.527 -0.000 0.000 0.313 188 F C -0.491 175.394 175.800 0.142 0.000 1.078 188 F CA -0.861 57.214 58.000 0.125 0.000 0.921 188 F CB 2.464 41.577 39.000 0.187 0.000 1.232 188 F HN 0.493 nan 8.300 nan 0.000 0.459 189 L N 3.089 124.369 121.223 0.095 0.000 2.470 189 L HA 0.704 5.044 4.340 -0.000 0.000 0.268 189 L C -2.105 174.750 176.870 -0.025 0.000 0.964 189 L CA -0.614 54.339 54.840 0.190 0.000 0.839 189 L CB 1.343 43.523 42.059 0.202 0.000 1.276 189 L HN 0.428 nan 8.230 nan 0.000 0.403 190 F N 2.472 122.631 119.950 0.348 0.000 2.518 190 F HA 0.426 4.953 4.527 -0.000 0.000 0.323 190 F C 0.258 176.137 175.800 0.132 0.000 1.129 190 F CA -0.799 57.299 58.000 0.165 0.000 0.920 190 F CB 1.628 40.655 39.000 0.044 0.000 1.160 190 F HN 0.512 nan 8.300 nan 0.000 0.440 191 D N 1.530 122.096 120.400 0.276 0.000 2.382 191 D HA 0.020 4.660 4.640 -0.000 0.000 0.240 191 D C 1.166 177.554 176.300 0.146 0.000 1.146 191 D CA 0.194 54.297 54.000 0.172 0.000 0.897 191 D CB 0.978 41.872 40.800 0.158 0.000 1.197 191 D HN 0.492 nan 8.370 nan 0.000 0.432 192 Q N 1.389 121.241 119.800 0.086 0.000 2.197 192 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 192 Q C 0.746 176.777 176.000 0.050 0.000 0.984 192 Q CA 1.358 57.205 55.803 0.073 0.000 0.869 192 Q CB -0.264 28.494 28.738 0.034 0.000 0.906 192 Q HN 0.571 nan 8.270 nan 0.000 0.426 193 N N 0.126 118.864 118.700 0.063 0.000 2.362 193 N HA 0.012 4.751 4.740 -0.000 0.000 0.204 193 N C -0.556 175.002 175.510 0.079 0.000 1.166 193 N CA -0.246 52.840 53.050 0.060 0.000 0.831 193 N CB 0.396 38.918 38.487 0.058 0.000 1.008 193 N HN -0.007 nan 8.380 nan 0.000 0.472 194 T N 2.770 117.373 114.554 0.082 0.000 2.908 194 T HA 0.042 4.392 4.350 -0.000 0.000 0.301 194 T C -2.206 172.536 174.700 0.070 0.000 1.019 194 T CA -0.674 61.480 62.100 0.090 0.000 1.152 194 T CB 0.611 69.474 68.868 -0.010 0.000 0.966 194 T HN 0.044 nan 8.240 nan 0.000 0.540 195 P HA 0.122 nan 4.420 nan 0.000 0.269 195 P C 1.063 178.403 177.300 0.067 0.000 1.209 195 P CA -0.515 62.638 63.100 0.089 0.000 0.776 195 P CB 0.611 32.380 31.700 0.115 0.000 0.876 196 K N 2.185 122.612 120.400 0.045 0.000 2.074 196 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 196 K C 1.795 178.424 176.600 0.047 0.000 1.048 196 K CA 2.045 58.351 56.287 0.031 0.000 0.926 196 K CB -1.011 31.503 32.500 0.023 0.000 0.713 196 K HN 0.693 nan 8.250 nan 0.000 0.444 197 G N 0.133 108.972 108.800 0.066 0.000 3.181 197 G HA2 0.198 4.158 3.960 -0.000 0.000 0.219 197 G HA3 0.198 4.158 3.960 -0.000 0.000 0.219 197 G C 0.238 175.208 174.900 0.117 0.000 1.182 197 G CA 0.315 45.462 45.100 0.077 0.000 0.791 197 G HN 0.352 nan 8.290 nan 0.000 0.537 198 A N 0.503 123.415 122.820 0.153 0.000 2.498 198 A HA 0.371 4.690 4.320 -0.000 0.000 0.239 198 A C -0.010 177.746 177.584 0.287 0.000 1.068 198 A CA -0.193 52.000 52.037 0.261 0.000 0.766 198 A CB 0.397 19.597 19.000 0.333 0.000 1.003 198 A HN 0.193 nan 8.150 nan 0.000 0.497 199 D N 2.041 122.634 120.400 0.321 0.000 2.316 199 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 199 D C 0.933 177.487 176.300 0.424 0.000 1.171 199 D CA -0.551 53.593 54.000 0.241 0.000 0.856 199 D CB 0.125 40.982 40.800 0.094 0.000 1.090 199 D HN 0.410 nan 8.370 nan 0.000 0.476 200 F N 2.101 122.282 119.950 0.385 0.000 2.307 200 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 200 F C 1.849 178.003 175.800 0.590 0.000 1.076 200 F CA 0.155 58.489 58.000 0.557 0.000 1.383 200 F CB -0.970 38.171 39.000 0.235 0.000 1.055 200 F HN 0.296 nan 8.300 nan 0.000 0.526 201 c N 0.848 119.275 118.600 -0.288 0.000 2.422 201 c HA -0.116 4.454 4.570 -0.000 0.000 0.286 201 c C 2.390 176.522 174.090 0.070 0.000 1.412 201 c CA 0.815 57.085 56.329 -0.097 0.000 1.786 201 c CB -1.708 40.629 42.510 -0.289 0.000 1.835 201 c HN 0.596 nan 8.230 nan 0.000 0.533 202 Q N -0.918 118.912 119.800 0.051 0.000 2.444 202 Q HA 0.095 4.435 4.340 -0.000 0.000 0.206 202 Q C 0.334 176.004 176.000 -0.549 0.000 0.948 202 Q CA 0.630 56.273 55.803 -0.267 0.000 0.946 202 Q CB 0.080 28.580 28.738 -0.397 0.000 1.027 202 Q HN 0.716 nan 8.270 nan 0.000 0.513 203 F N -0.152 119.854 119.950 0.094 0.000 2.735 203 F HA 0.273 4.800 4.527 -0.000 0.000 0.304 203 F C 0.218 175.997 175.800 -0.034 0.000 1.119 203 F CA -0.603 57.371 58.000 -0.042 0.000 1.280 203 F CB 0.539 39.308 39.000 -0.385 0.000 0.994 203 F HN -0.215 nan 8.300 nan 0.000 0.520 204 R N 1.207 121.728 120.500 0.035 0.000 2.491 204 R HA 0.495 4.835 4.340 -0.000 0.000 0.283 204 R C -0.054 176.169 176.300 -0.128 0.000 1.072 204 R CA -0.159 55.826 56.100 -0.191 0.000 1.048 204 R CB 1.102 31.266 30.300 -0.226 0.000 0.983 204 R HN 0.162 nan 8.270 nan 0.000 0.450 205 V N -1.726 118.104 119.914 -0.139 0.000 3.105 205 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 205 V C -0.066 175.988 176.094 -0.066 0.000 1.287 205 V CA -1.020 61.236 62.300 -0.074 0.000 1.066 205 V CB 1.831 33.634 31.823 -0.034 0.000 1.105 205 V HN 0.860 nan 8.190 nan 0.000 0.462 206 T N -1.835 112.690 114.554 -0.049 0.000 2.918 206 T HA 0.539 4.889 4.350 -0.000 0.000 0.283 206 T C 0.954 175.597 174.700 -0.095 0.000 1.001 206 T CA 0.101 62.179 62.100 -0.036 0.000 1.041 206 T CB 1.440 70.290 68.868 -0.031 0.000 1.028 206 T HN 0.807 nan 8.240 nan 0.000 0.511 207 V N 1.288 121.122 119.914 -0.132 0.000 2.407 207 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 207 V C 2.558 178.491 176.094 -0.268 0.000 1.055 207 V CA 2.296 64.423 62.300 -0.288 0.000 1.049 207 V CB -1.077 30.457 31.823 -0.482 0.000 0.662 207 V HN 1.080 nan 8.190 nan 0.000 0.455 208 D N 0.181 120.473 120.400 -0.181 0.000 2.133 208 D HA -0.268 4.372 4.640 -0.000 0.000 0.195 208 D C 2.205 178.414 176.300 -0.152 0.000 0.997 208 D CA 1.873 55.782 54.000 -0.151 0.000 0.840 208 D CB -0.126 40.617 40.800 -0.095 0.000 0.947 208 D HN 0.597 nan 8.370 nan 0.000 0.452 209 E N -0.400 119.721 120.200 -0.132 0.000 2.077 209 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 209 E C 2.307 178.803 176.600 -0.173 0.000 0.989 209 E CA 1.014 57.343 56.400 -0.118 0.000 0.800 209 E CB -0.187 29.465 29.700 -0.081 0.000 0.746 209 E HN 0.420 nan 8.360 nan 0.000 0.452 210 I N 1.081 121.494 120.570 -0.261 0.000 2.179 210 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 210 I C 2.382 178.227 176.117 -0.453 0.000 1.088 210 I CA 1.378 62.406 61.300 -0.453 0.000 1.357 210 I CB -0.286 37.303 38.000 -0.685 0.000 1.051 210 I HN 0.173 nan 8.210 nan 0.000 0.409 211 E N 0.918 120.893 120.200 -0.375 0.000 2.058 211 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 211 E C 2.160 178.653 176.600 -0.179 0.000 0.997 211 E CA 1.348 57.579 56.400 -0.283 0.000 0.801 211 E CB -0.109 29.449 29.700 -0.237 0.000 0.746 211 E HN 0.445 nan 8.360 nan 0.000 0.450 212 K N 0.385 120.697 120.400 -0.148 0.000 2.147 212 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 212 K C 1.926 178.483 176.600 -0.072 0.000 1.049 212 K CA 0.892 57.124 56.287 -0.091 0.000 0.936 212 K CB 0.023 32.477 32.500 -0.076 0.000 0.722 212 K HN -0.018 nan 8.250 nan 0.000 0.446 213 R N -0.102 120.341 120.500 -0.096 0.000 2.317 213 R HA 0.022 4.362 4.340 -0.000 0.000 0.208 213 R C 1.348 177.633 176.300 -0.025 0.000 0.914 213 R CA 1.114 57.182 56.100 -0.053 0.000 1.060 213 R CB 0.437 30.705 30.300 -0.053 0.000 1.015 213 R HN 0.278 nan 8.270 nan 0.000 0.498 214 T N -5.609 108.914 114.554 -0.051 0.000 2.966 214 T HA 0.203 4.553 4.350 -0.000 0.000 0.254 214 T C 1.383 176.118 174.700 0.058 0.000 0.961 214 T CA 0.444 62.562 62.100 0.031 0.000 0.915 214 T CB 1.064 69.925 68.868 -0.012 0.000 1.186 214 T HN 0.195 nan 8.240 nan 0.000 0.505 215 G N 1.736 110.539 108.800 0.004 0.000 2.148 215 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 215 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 215 G C -0.106 174.806 174.900 0.020 0.000 0.981 215 G CA 0.405 45.517 45.100 0.021 0.000 0.670 215 G HN 0.662 nan 8.290 nan 0.000 0.528 216 L N -0.153 121.059 121.223 -0.019 0.000 2.352 216 L HA 0.731 5.071 4.340 -0.000 0.000 0.269 216 L C 0.657 177.460 176.870 -0.112 0.000 1.034 216 L CA -1.221 53.599 54.840 -0.034 0.000 0.806 216 L CB 1.540 43.575 42.059 -0.039 0.000 1.244 216 L HN 0.003 nan 8.230 nan 0.000 0.447 217 I N 2.338 122.839 120.570 -0.114 0.000 2.382 217 I HA 0.355 4.524 4.170 -0.000 0.000 0.285 217 I C -0.260 175.737 176.117 -0.200 0.000 1.007 217 I CA -0.272 60.943 61.300 -0.142 0.000 1.142 217 I CB 1.506 39.455 38.000 -0.085 0.000 1.289 217 I HN 0.384 nan 8.210 nan 0.000 0.453 218 I N 5.547 125.944 120.570 -0.288 0.000 2.612 218 I HA 0.164 4.334 4.170 -0.000 0.000 0.295 218 I C -0.337 175.668 176.117 -0.186 0.000 1.011 218 I CA -0.205 60.873 61.300 -0.370 0.000 1.326 218 I CB 0.561 38.194 38.000 -0.613 0.000 1.427 218 I HN 0.616 nan 8.210 nan 0.000 0.537 219 W N 3.820 125.033 121.300 -0.144 0.000 5.563 219 W HA -0.235 4.425 4.660 -0.000 0.000 0.396 219 W C 1.094 177.524 176.519 -0.148 0.000 1.519 219 W CA 0.396 57.653 57.345 -0.147 0.000 0.953 219 W CB -2.172 27.178 29.460 -0.184 0.000 2.691 219 W HN 0.672 nan 8.180 nan 0.000 1.444 220 A N -0.342 122.505 122.820 0.046 0.000 2.209 220 A HA 0.304 4.624 4.320 -0.000 0.000 0.212 220 A C 2.143 179.724 177.584 -0.004 0.000 1.158 220 A CA 1.521 53.557 52.037 -0.002 0.000 0.742 220 A CB -0.364 18.616 19.000 -0.032 0.000 0.790 220 A HN 0.533 nan 8.150 nan 0.000 0.472 221 G N -0.785 108.010 108.800 -0.008 0.000 2.985 221 G HA2 0.323 4.283 3.960 -0.000 0.000 0.209 221 G HA3 0.323 4.283 3.960 -0.000 0.000 0.209 221 G C 0.532 175.400 174.900 -0.053 0.000 1.165 221 G CA -0.306 44.776 45.100 -0.030 0.000 0.776 221 G HN 0.396 nan 8.290 nan 0.000 0.541 222 L N 1.060 122.249 121.223 -0.056 0.000 2.452 222 L HA 0.233 4.573 4.340 -0.000 0.000 0.267 222 L C -1.839 174.995 176.870 -0.060 0.000 1.188 222 L CA -1.733 53.055 54.840 -0.087 0.000 0.821 222 L CB 0.682 42.684 42.059 -0.094 0.000 1.102 222 L HN -0.067 nan 8.230 nan 0.000 0.470 223 P HA -0.011 nan 4.420 nan 0.000 0.268 223 P C -0.180 177.095 177.300 -0.041 0.000 1.208 223 P CA -0.167 62.903 63.100 -0.050 0.000 0.777 223 P CB 0.501 32.169 31.700 -0.054 0.000 0.875 224 D N 1.154 121.535 120.400 -0.032 0.000 2.116 224 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 224 D C 1.445 177.728 176.300 -0.028 0.000 0.998 224 D CA 1.552 55.536 54.000 -0.027 0.000 0.836 224 D CB -0.516 40.270 40.800 -0.022 0.000 0.951 224 D HN 0.581 nan 8.370 nan 0.000 0.449 225 D N 0.743 121.126 120.400 -0.029 0.000 2.178 225 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 225 D C 2.076 178.357 176.300 -0.030 0.000 0.974 225 D CA 0.637 54.621 54.000 -0.026 0.000 0.841 225 D CB -0.427 40.358 40.800 -0.024 0.000 0.953 225 D HN 0.126 nan 8.370 nan 0.000 0.478 226 V N 1.147 121.035 119.914 -0.043 0.000 2.307 226 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 226 V C 2.834 178.901 176.094 -0.045 0.000 1.045 226 V CA 1.752 64.019 62.300 -0.056 0.000 1.024 226 V CB -0.692 31.076 31.823 -0.090 0.000 0.651 226 V HN 0.195 nan 8.190 nan 0.000 0.449 227 Q N 0.003 119.783 119.800 -0.033 0.000 2.061 227 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 227 Q C 2.461 178.449 176.000 -0.021 0.000 0.984 227 Q CA 1.944 57.739 55.803 -0.014 0.000 0.846 227 Q CB -0.471 28.258 28.738 -0.015 0.000 0.902 227 Q HN 0.666 nan 8.270 nan 0.000 0.421 228 A N 1.205 124.011 122.820 -0.023 0.000 1.902 228 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 228 A C 2.309 179.885 177.584 -0.013 0.000 1.181 228 A CA 2.050 54.074 52.037 -0.021 0.000 0.623 228 A CB -0.654 18.334 19.000 -0.019 0.000 0.818 228 A HN 0.484 nan 8.150 nan 0.000 0.443 229 S N -0.289 115.406 115.700 -0.009 0.000 2.377 229 S HA 0.037 4.507 4.470 -0.000 0.000 0.223 229 S C 1.845 176.460 174.600 0.025 0.000 1.030 229 S CA 1.240 59.444 58.200 0.006 0.000 0.970 229 S CB -0.617 62.586 63.200 0.006 0.000 0.830 229 S HN 0.412 nan 8.310 nan 0.000 0.473 230 L N 0.738 121.968 121.223 0.012 0.000 2.240 230 L HA 0.159 4.499 4.340 -0.000 0.000 0.211 230 L C 2.488 179.367 176.870 0.015 0.000 1.106 230 L CA 0.850 55.708 54.840 0.030 0.000 0.793 230 L CB -0.357 41.651 42.059 -0.086 0.000 0.927 230 L HN 0.277 nan 8.230 nan 0.000 0.446 231 K N 0.083 120.473 120.400 -0.016 0.000 2.365 231 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 231 K C 1.906 178.490 176.600 -0.026 0.000 1.045 231 K CA 1.287 57.543 56.287 -0.051 0.000 0.962 231 K CB 0.022 32.465 32.500 -0.094 0.000 0.759 231 K HN 0.299 nan 8.250 nan 0.000 0.469 232 S N 0.309 116.011 115.700 0.003 0.000 2.556 232 S HA 0.101 4.571 4.470 -0.000 0.000 0.216 232 S C 0.263 174.884 174.600 0.035 0.000 0.970 232 S CA -0.298 57.905 58.200 0.004 0.000 0.912 232 S CB 0.139 63.336 63.200 -0.004 0.000 0.790 232 S HN -0.061 nan 8.310 nan 0.000 0.504 233 K N 2.801 123.255 120.400 0.090 0.000 2.450 233 K HA 0.587 4.907 4.320 -0.000 0.000 0.257 233 K C -3.270 173.433 176.600 0.171 0.000 0.953 233 K CA -2.405 53.950 56.287 0.114 0.000 0.844 233 K CB 1.127 33.712 32.500 0.140 0.000 1.103 233 K HN -0.047 nan 8.250 nan 0.000 0.429 234 P HA 0.108 nan 4.420 nan 0.000 0.266 234 P C -0.191 177.088 177.300 -0.036 0.000 1.195 234 P CA -0.123 63.000 63.100 0.039 0.000 0.768 234 P CB 0.895 32.575 31.700 -0.035 0.000 0.838 235 G N 0.689 109.391 108.800 -0.164 0.000 2.547 235 G HA2 0.385 4.345 3.960 -0.000 0.000 0.291 235 G HA3 0.385 4.345 3.960 -0.000 0.000 0.291 235 G C 0.761 175.448 174.900 -0.355 0.000 1.211 235 G CA -0.489 44.238 45.100 -0.621 0.000 0.950 235 G HN 0.418 nan 8.290 nan 0.000 0.504 236 V N -1.159 118.526 119.914 -0.383 0.000 3.621 236 V HA 0.181 4.301 4.120 -0.000 0.000 0.285 236 V C 2.136 178.079 176.094 -0.252 0.000 1.346 236 V CA 0.450 62.579 62.300 -0.285 0.000 1.104 236 V CB -0.210 31.418 31.823 -0.325 0.000 0.913 236 V HN 0.451 nan 8.190 nan 0.000 0.432 237 L N 1.697 122.826 121.223 -0.156 0.000 2.129 237 L HA 0.050 4.389 4.340 -0.000 0.000 0.212 237 L C -0.227 176.694 176.870 0.084 0.000 1.087 237 L CA 2.445 57.295 54.840 0.016 0.000 0.757 237 L CB -1.483 40.678 42.059 0.170 0.000 0.896 237 L HN 0.295 nan 8.230 nan 0.000 0.434 238 P HA -0.140 nan 4.420 nan 0.000 0.219 238 P C 1.263 178.643 177.300 0.133 0.000 1.146 238 P CA 1.033 64.273 63.100 0.233 0.000 0.808 238 P CB 0.101 31.921 31.700 0.200 0.000 0.779 239 E N -0.752 119.463 120.200 0.026 0.000 2.204 239 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 239 E C 1.619 178.234 176.600 0.024 0.000 0.990 239 E CA 0.764 57.163 56.400 -0.000 0.000 0.821 239 E CB -0.829 28.836 29.700 -0.059 0.000 0.750 239 E HN 0.244 nan 8.360 nan 0.000 0.477 240 L N -0.490 120.757 121.223 0.041 0.000 2.554 240 L HA 0.096 4.435 4.340 -0.000 0.000 0.226 240 L C 1.271 178.205 176.870 0.106 0.000 1.137 240 L CA 0.370 55.250 54.840 0.067 0.000 0.863 240 L CB -0.044 42.064 42.059 0.082 0.000 0.985 240 L HN 0.191 nan 8.230 nan 0.000 0.451 241 M N -1.205 118.488 119.600 0.155 0.000 2.404 241 M HA 0.287 4.767 4.480 -0.000 0.000 0.271 241 M C 1.183 177.624 176.300 0.236 0.000 1.128 241 M CA 0.322 55.757 55.300 0.225 0.000 0.982 241 M CB 0.983 33.792 32.600 0.349 0.000 1.445 241 M HN 0.224 nan 8.290 nan 0.000 0.495 242 G N 0.224 109.101 108.800 0.128 0.000 2.194 242 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.236 242 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.236 242 G C 0.113 175.021 174.900 0.013 0.000 0.987 242 G CA -0.386 44.757 45.100 0.071 0.000 0.635 242 G HN 0.483 nan 8.290 nan 0.000 0.520 243 c N 1.925 120.534 118.600 0.015 0.000 2.595 243 c HA 0.729 5.299 4.570 -0.000 0.000 0.384 243 c C 0.506 174.583 174.090 -0.022 0.000 1.289 243 c CA -0.654 55.653 56.329 -0.037 0.000 2.372 243 c CB 1.213 43.722 42.510 -0.001 0.000 2.593 243 c HN 0.424 nan 8.230 nan 0.000 0.639 244 K N 1.705 122.082 120.400 -0.038 0.000 2.267 244 K HA 0.443 4.762 4.320 -0.000 0.000 0.246 244 K C -0.158 176.420 176.600 -0.037 0.000 0.954 244 K CA -0.384 55.883 56.287 -0.033 0.000 0.824 244 K CB 0.821 33.303 32.500 -0.031 0.000 1.167 244 K HN 0.906 nan 8.250 nan 0.000 0.431 245 N N 0.000 118.678 118.700 -0.037 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.026 53.050 -0.041 0.000 0.885 245 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667