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 1qo5_1_O DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.751 177.584 0.278 0.000 1.274 1 A CA 0.000 52.128 52.037 0.152 0.000 0.836 1 A CB 0.000 19.041 19.000 0.068 0.000 0.831 2 H N -0.541 118.612 119.070 0.139 0.000 5.436 2 H HA 0.229 4.785 4.556 -0.000 0.000 0.768 2 H C 0.110 175.481 175.328 0.072 0.000 1.948 2 H CA 0.669 56.778 56.048 0.102 0.000 1.549 2 H CB 0.057 29.883 29.762 0.107 0.000 4.214 2 H HN 1.488 nan 8.280 nan 0.000 0.611 3 R N 2.667 123.207 120.500 0.068 0.000 3.952 3 R HA -0.269 4.071 4.340 -0.000 0.000 0.406 3 R C -0.596 175.637 176.300 -0.111 0.000 0.241 3 R CA 1.400 57.445 56.100 -0.092 0.000 1.300 3 R CB -1.512 28.657 30.300 -0.217 0.000 1.045 3 R HN 0.737 nan 8.270 nan 0.000 0.542 4 F N 0.377 120.308 119.950 -0.033 0.000 2.729 4 F HA -0.151 4.376 4.527 -0.000 0.000 0.208 4 F C -1.406 174.328 175.800 -0.110 0.000 1.040 4 F CA 0.735 58.699 58.000 -0.060 0.000 0.844 4 F CB -1.369 37.599 39.000 -0.052 0.000 0.704 4 F HN 0.373 nan 8.300 nan 0.000 0.849 5 P HA 0.149 nan 4.420 nan 0.000 0.268 5 P C 0.580 177.854 177.300 -0.043 0.000 1.204 5 P CA 0.588 63.648 63.100 -0.066 0.000 0.768 5 P CB 1.453 33.109 31.700 -0.075 0.000 0.842 6 A N 4.397 127.181 122.820 -0.060 0.000 1.898 6 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 6 A C 1.166 178.725 177.584 -0.041 0.000 1.181 6 A CA 1.147 53.168 52.037 -0.026 0.000 0.620 6 A CB -0.534 18.471 19.000 0.009 0.000 0.819 6 A HN 0.591 nan 8.150 nan 0.000 0.442 7 L N -1.537 119.637 121.223 -0.082 0.000 2.350 7 L HA 0.464 4.804 4.340 -0.000 0.000 0.260 7 L C 0.229 177.027 176.870 -0.121 0.000 1.015 7 L CA -0.794 53.980 54.840 -0.109 0.000 0.821 7 L CB 2.082 44.036 42.059 -0.175 0.000 1.370 7 L HN 0.190 nan 8.230 nan 0.000 0.416 8 T N -2.989 111.503 114.554 -0.104 0.000 2.816 8 T HA 0.181 4.531 4.350 -0.000 0.000 0.282 8 T C 0.715 175.340 174.700 -0.126 0.000 0.993 8 T CA -0.357 61.686 62.100 -0.094 0.000 0.994 8 T CB 1.333 70.161 68.868 -0.066 0.000 1.025 8 T HN 0.580 nan 8.240 nan 0.000 0.529 9 Q N 0.346 120.090 119.800 -0.094 0.000 2.077 9 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 9 Q C 2.238 178.186 176.000 -0.086 0.000 0.989 9 Q CA 2.241 57.989 55.803 -0.091 0.000 0.853 9 Q CB -0.521 28.186 28.738 -0.051 0.000 0.907 9 Q HN 0.890 nan 8.270 nan 0.000 0.418 10 E N -0.376 119.787 120.200 -0.062 0.000 2.153 10 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 10 E C 2.031 178.599 176.600 -0.053 0.000 0.988 10 E CA 1.216 57.590 56.400 -0.044 0.000 0.811 10 E CB -0.059 29.621 29.700 -0.033 0.000 0.746 10 E HN 0.420 nan 8.360 nan 0.000 0.466 11 Q N 0.616 120.368 119.800 -0.081 0.000 2.050 11 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 11 Q C 2.023 177.950 176.000 -0.122 0.000 0.980 11 Q CA 1.387 57.138 55.803 -0.087 0.000 0.840 11 Q CB -0.098 28.579 28.738 -0.102 0.000 0.898 11 Q HN 0.154 nan 8.270 nan 0.000 0.424 12 K N 0.842 121.099 120.400 -0.238 0.000 2.026 12 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 12 K C 2.060 178.652 176.600 -0.013 0.000 1.048 12 K CA 1.263 57.327 56.287 -0.372 0.000 0.929 12 K CB -0.087 32.011 32.500 -0.671 0.000 0.713 12 K HN 0.032 nan 8.250 nan 0.000 0.439 13 K N 1.432 121.826 120.400 -0.010 0.000 2.020 13 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 13 K C 2.167 178.799 176.600 0.053 0.000 1.050 13 K CA 1.978 58.291 56.287 0.043 0.000 0.929 13 K CB -0.039 32.470 32.500 0.016 0.000 0.714 13 K HN 0.176 nan 8.250 nan 0.000 0.443 14 E N 0.508 120.726 120.200 0.030 0.000 2.038 14 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 14 E C 2.126 178.763 176.600 0.062 0.000 1.000 14 E CA 1.514 57.937 56.400 0.037 0.000 0.803 14 E CB -0.143 29.571 29.700 0.023 0.000 0.750 14 E HN 0.349 nan 8.360 nan 0.000 0.448 15 L N 1.023 122.294 121.223 0.080 0.000 2.042 15 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 15 L C 2.897 179.844 176.870 0.129 0.000 1.076 15 L CA 1.645 56.556 54.840 0.118 0.000 0.749 15 L CB -0.541 41.617 42.059 0.163 0.000 0.893 15 L HN 0.246 nan 8.230 nan 0.000 0.432 16 S N -0.858 114.950 115.700 0.179 0.000 2.406 16 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 16 S C 1.736 176.368 174.600 0.053 0.000 1.020 16 S CA 0.763 59.029 58.200 0.110 0.000 0.965 16 S CB -0.288 62.990 63.200 0.131 0.000 0.798 16 S HN 0.466 nan 8.310 nan 0.000 0.488 17 E N 1.352 121.587 120.200 0.058 0.000 2.058 17 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 17 E C 2.036 178.650 176.600 0.024 0.000 0.997 17 E CA 1.630 58.050 56.400 0.033 0.000 0.801 17 E CB -0.438 29.281 29.700 0.031 0.000 0.746 17 E HN 0.579 nan 8.360 nan 0.000 0.450 18 I N 1.143 121.735 120.570 0.036 0.000 2.163 18 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 18 I C 2.627 178.742 176.117 -0.003 0.000 1.085 18 I CA 1.035 62.354 61.300 0.032 0.000 1.347 18 I CB -0.521 37.516 38.000 0.062 0.000 1.044 18 I HN 0.104 nan 8.210 nan 0.000 0.408 19 A N 0.270 123.087 122.820 -0.005 0.000 1.883 19 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 19 A C 2.240 179.781 177.584 -0.071 0.000 1.186 19 A CA 1.741 53.745 52.037 -0.055 0.000 0.624 19 A CB -0.692 18.281 19.000 -0.045 0.000 0.822 19 A HN 0.476 nan 8.150 nan 0.000 0.444 20 Q N -0.247 119.530 119.800 -0.039 0.000 2.230 20 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 20 Q C 2.380 178.355 176.000 -0.042 0.000 0.963 20 Q CA 1.345 57.125 55.803 -0.039 0.000 0.866 20 Q CB -0.154 28.572 28.738 -0.019 0.000 0.931 20 Q HN 0.868 nan 8.270 nan 0.000 0.452 21 S N 0.419 116.099 115.700 -0.033 0.000 2.382 21 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 21 S C 1.832 176.401 174.600 -0.052 0.000 1.027 21 S CA 0.895 59.079 58.200 -0.028 0.000 0.991 21 S CB -0.327 62.868 63.200 -0.008 0.000 0.823 21 S HN 0.354 nan 8.310 nan 0.000 0.469 22 I N 1.747 122.264 120.570 -0.088 0.000 2.493 22 I HA -0.039 4.131 4.170 -0.000 0.000 0.254 22 I C 1.511 177.533 176.117 -0.159 0.000 1.160 22 I CA 0.969 62.184 61.300 -0.141 0.000 1.445 22 I CB -0.004 37.840 38.000 -0.260 0.000 1.086 22 I HN 0.416 nan 8.210 nan 0.000 0.433 23 V N -3.074 116.759 119.914 -0.134 0.000 3.159 23 V HA 0.483 4.603 4.120 -0.000 0.000 0.333 23 V C 1.812 177.857 176.094 -0.081 0.000 1.424 23 V CA 0.169 62.382 62.300 -0.144 0.000 1.125 23 V CB -0.313 31.418 31.823 -0.153 0.000 1.075 23 V HN 0.133 nan 8.190 nan 0.000 0.482 24 A N 2.553 125.336 122.820 -0.062 0.000 1.892 24 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 24 A C 1.025 178.596 177.584 -0.021 0.000 1.188 24 A CA 2.239 54.256 52.037 -0.033 0.000 0.631 24 A CB -0.595 18.391 19.000 -0.023 0.000 0.822 24 A HN 0.928 nan 8.150 nan 0.000 0.447 25 N N -3.584 115.107 118.700 -0.015 0.000 2.653 25 N HA 0.460 5.200 4.740 -0.000 0.000 0.261 25 N C 0.252 175.772 175.510 0.017 0.000 1.216 25 N CA 0.198 53.249 53.050 0.002 0.000 0.784 25 N CB 0.826 39.316 38.487 0.004 0.000 1.327 25 N HN 0.682 nan 8.380 nan 0.000 0.539 26 G N 0.560 109.374 108.800 0.023 0.000 2.245 26 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.264 26 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.264 26 G C 0.034 174.973 174.900 0.065 0.000 0.985 26 G CA 0.651 45.785 45.100 0.057 0.000 0.625 26 G HN 0.587 nan 8.290 nan 0.000 0.536 27 K N 0.493 120.893 120.400 0.001 0.000 2.120 27 K HA 0.623 4.943 4.320 -0.000 0.000 0.245 27 K C 1.030 177.458 176.600 -0.287 0.000 1.024 27 K CA 0.376 56.645 56.287 -0.030 0.000 0.906 27 K CB 0.945 33.417 32.500 -0.047 0.000 1.051 27 K HN 0.507 nan 8.250 nan 0.000 0.491 28 G N -0.105 108.337 108.800 -0.597 0.000 3.166 28 G HA2 0.660 4.620 3.960 -0.000 0.000 0.267 28 G HA3 0.660 4.620 3.960 -0.000 0.000 0.267 28 G C -1.235 173.187 174.900 -0.796 0.000 1.256 28 G CA -0.764 43.436 45.100 -1.500 0.000 0.859 28 G HN 0.436 nan 8.290 nan 0.000 0.590 29 I N 0.487 120.601 120.570 -0.761 0.000 2.498 29 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 29 I C -1.090 175.125 176.117 0.164 0.000 1.032 29 I CA -0.723 60.483 61.300 -0.157 0.000 1.073 29 I CB 2.267 40.161 38.000 -0.177 0.000 1.251 29 I HN 0.375 nan 8.210 nan 0.000 0.426 30 L N 6.886 128.256 121.223 0.244 0.000 2.289 30 L HA 0.746 5.086 4.340 -0.000 0.000 0.285 30 L C -0.144 176.865 176.870 0.233 0.000 1.049 30 L CA 0.131 55.160 54.840 0.315 0.000 0.804 30 L CB 1.400 43.665 42.059 0.343 0.000 1.195 30 L HN 0.653 nan 8.230 nan 0.000 0.428 31 A N 4.682 127.635 122.820 0.222 0.000 2.690 31 A HA 0.715 5.035 4.320 -0.000 0.000 0.342 31 A C 0.542 178.209 177.584 0.137 0.000 1.410 31 A CA 0.062 52.205 52.037 0.177 0.000 0.958 31 A CB 0.090 19.196 19.000 0.177 0.000 1.153 31 A HN 1.093 nan 8.150 nan 0.000 0.497 32 A N 2.120 125.023 122.820 0.139 0.000 2.500 32 A HA 0.292 4.612 4.320 -0.000 0.000 0.267 32 A C 0.682 178.344 177.584 0.130 0.000 1.290 32 A CA 0.401 52.513 52.037 0.125 0.000 0.928 32 A CB -0.121 19.006 19.000 0.210 0.000 1.066 32 A HN 0.675 nan 8.150 nan 0.000 0.516 33 D N 0.046 120.516 120.400 0.117 0.000 2.434 33 D HA 0.093 4.733 4.640 -0.000 0.000 0.232 33 D C -0.361 175.961 176.300 0.038 0.000 1.166 33 D CA -0.184 53.904 54.000 0.145 0.000 0.830 33 D CB -0.347 40.534 40.800 0.136 0.000 0.960 33 D HN 0.330 nan 8.370 nan 0.000 0.497 34 E N 0.727 120.910 120.200 -0.027 0.000 2.437 34 E HA 0.120 4.470 4.350 -0.000 0.000 0.263 34 E C 0.658 176.981 176.600 -0.461 0.000 1.030 34 E CA 0.004 56.304 56.400 -0.166 0.000 0.934 34 E CB 0.510 30.131 29.700 -0.131 0.000 0.943 34 E HN 0.334 nan 8.360 nan 0.000 0.444 35 S N 1.100 116.404 115.700 -0.659 0.000 2.645 35 S HA 0.133 4.603 4.470 -0.000 0.000 0.266 35 S C 1.254 175.481 174.600 -0.622 0.000 1.258 35 S CA -0.814 56.690 58.200 -1.160 0.000 0.990 35 S CB 1.081 63.914 63.200 -0.611 0.000 0.967 35 S HN 0.290 nan 8.310 nan 0.000 0.556 36 V N 2.040 121.658 119.914 -0.494 0.000 2.231 36 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 36 V C 2.766 178.785 176.094 -0.125 0.000 1.058 36 V CA 2.660 64.864 62.300 -0.159 0.000 1.022 36 V CB -1.833 29.985 31.823 -0.008 0.000 0.640 36 V HN 1.074 nan 8.190 nan 0.000 0.445 37 G N -1.327 107.397 108.800 -0.127 0.000 2.421 37 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.216 37 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.216 37 G C 1.684 176.518 174.900 -0.111 0.000 1.171 37 G CA 1.472 46.514 45.100 -0.095 0.000 0.775 37 G HN 0.478 nan 8.290 nan 0.000 0.543 38 T N 1.038 115.501 114.554 -0.151 0.000 2.684 38 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 38 T C 2.320 176.947 174.700 -0.122 0.000 1.036 38 T CA 1.693 63.712 62.100 -0.134 0.000 1.148 38 T CB -0.247 68.530 68.868 -0.152 0.000 0.863 38 T HN 0.205 nan 8.240 nan 0.000 0.436 39 M N 1.647 121.159 119.600 -0.146 0.000 2.149 39 M HA 0.008 4.488 4.480 -0.000 0.000 0.261 39 M C 2.259 178.508 176.300 -0.084 0.000 1.064 39 M CA 1.716 56.950 55.300 -0.110 0.000 1.102 39 M CB -1.045 31.499 32.600 -0.094 0.000 1.369 39 M HN 0.257 nan 8.290 nan 0.000 0.408 40 G N -0.033 108.723 108.800 -0.075 0.000 2.469 40 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 40 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 40 G C 1.409 176.273 174.900 -0.060 0.000 1.136 40 G CA 1.273 46.341 45.100 -0.054 0.000 0.759 40 G HN 0.522 nan 8.290 nan 0.000 0.562 41 N N 0.517 119.175 118.700 -0.071 0.000 2.142 41 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 41 N C 2.375 177.843 175.510 -0.071 0.000 1.023 41 N CA 0.663 53.673 53.050 -0.066 0.000 0.852 41 N CB -0.296 38.151 38.487 -0.067 0.000 0.998 41 N HN 0.192 nan 8.380 nan 0.000 0.424 42 R N 1.091 121.540 120.500 -0.085 0.000 2.080 42 R HA -0.019 4.321 4.340 -0.000 0.000 0.236 42 R C 2.385 178.622 176.300 -0.105 0.000 1.137 42 R CA 0.716 56.755 56.100 -0.101 0.000 0.943 42 R CB -1.229 28.994 30.300 -0.129 0.000 0.846 42 R HN 0.307 nan 8.270 nan 0.000 0.431 43 L N 1.080 122.246 121.223 -0.094 0.000 2.083 43 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 43 L C 2.715 179.541 176.870 -0.072 0.000 1.083 43 L CA 1.152 55.947 54.840 -0.076 0.000 0.752 43 L CB -0.589 41.449 42.059 -0.035 0.000 0.899 43 L HN 0.108 nan 8.230 nan 0.000 0.433 44 Q N 0.926 120.688 119.800 -0.062 0.000 2.173 44 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 44 Q C 2.194 178.159 176.000 -0.058 0.000 0.989 44 Q CA 1.783 57.553 55.803 -0.056 0.000 0.872 44 Q CB -0.213 28.496 28.738 -0.048 0.000 0.909 44 Q HN 0.340 nan 8.270 nan 0.000 0.420 45 R N -0.167 120.296 120.500 -0.062 0.000 2.083 45 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 45 R C 1.834 178.097 176.300 -0.062 0.000 1.137 45 R CA 1.720 57.786 56.100 -0.057 0.000 0.951 45 R CB -0.565 29.701 30.300 -0.057 0.000 0.851 45 R HN 0.528 nan 8.270 nan 0.000 0.434 46 I N -0.918 119.605 120.570 -0.078 0.000 3.862 46 I HA 0.191 4.361 4.170 -0.000 0.000 0.328 46 I C -0.787 175.264 176.117 -0.110 0.000 1.474 46 I CA -0.291 60.954 61.300 -0.091 0.000 1.215 46 I CB -0.152 37.784 38.000 -0.107 0.000 1.183 46 I HN -0.026 nan 8.210 nan 0.000 0.413 47 K N 0.458 120.806 120.400 -0.087 0.000 3.356 47 K HA -0.131 4.189 4.320 -0.000 0.000 0.270 47 K C -0.542 175.992 176.600 -0.111 0.000 0.901 47 K CA 0.255 56.491 56.287 -0.086 0.000 0.688 47 K CB -1.460 30.996 32.500 -0.074 0.000 1.460 47 K HN 0.410 nan 8.250 nan 0.000 0.458 48 V N 1.022 120.866 119.914 -0.116 0.000 2.417 48 V HA 0.095 4.215 4.120 -0.000 0.000 0.291 48 V C 0.531 176.586 176.094 -0.064 0.000 1.024 48 V CA -0.792 61.430 62.300 -0.130 0.000 0.861 48 V CB 1.659 33.351 31.823 -0.218 0.000 0.985 48 V HN 0.350 nan 8.190 nan 0.000 0.436 49 E N 4.780 124.952 120.200 -0.047 0.000 2.694 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.250 49 E C 0.467 177.073 176.600 0.010 0.000 0.963 49 E CA 0.185 56.575 56.400 -0.016 0.000 0.949 49 E CB 0.232 29.927 29.700 -0.008 0.000 0.911 49 E HN 0.729 nan 8.360 nan 0.000 0.500 50 N N 4.121 122.824 118.700 0.005 0.000 2.406 50 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 50 N C -1.236 174.295 175.510 0.035 0.000 1.203 50 N CA 0.266 53.327 53.050 0.018 0.000 0.945 50 N CB 0.609 39.097 38.487 0.001 0.000 1.165 50 N HN 0.289 nan 8.380 nan 0.000 0.485 51 T N 2.153 116.743 114.554 0.060 0.000 2.933 51 T HA 0.065 4.415 4.350 -0.000 0.000 0.305 51 T C 0.863 175.618 174.700 0.091 0.000 1.092 51 T CA -0.600 61.541 62.100 0.068 0.000 1.008 51 T CB 1.773 70.680 68.868 0.066 0.000 1.102 51 T HN 0.625 nan 8.240 nan 0.000 0.469 52 E N 1.718 121.972 120.200 0.091 0.000 2.130 52 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 52 E C 1.502 178.176 176.600 0.123 0.000 0.998 52 E CA 1.796 58.263 56.400 0.112 0.000 0.806 52 E CB 0.161 29.925 29.700 0.107 0.000 0.738 52 E HN 0.635 nan 8.360 nan 0.000 0.459 53 E N 0.620 120.885 120.200 0.110 0.000 2.106 53 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 53 E C 1.687 178.384 176.600 0.161 0.000 0.984 53 E CA 1.400 57.871 56.400 0.119 0.000 0.806 53 E CB -0.152 29.607 29.700 0.098 0.000 0.750 53 E HN 0.192 nan 8.360 nan 0.000 0.458 54 N N 0.181 118.989 118.700 0.179 0.000 2.244 54 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 54 N C 1.598 177.277 175.510 0.281 0.000 1.016 54 N CA 0.934 54.155 53.050 0.285 0.000 0.866 54 N CB -0.085 38.549 38.487 0.245 0.000 0.980 54 N HN 0.218 nan 8.380 nan 0.000 0.430 55 R N 0.285 120.896 120.500 0.186 0.000 2.090 55 R HA 0.064 4.404 4.340 -0.000 0.000 0.228 55 R C 2.156 178.533 176.300 0.128 0.000 1.110 55 R CA 0.595 56.782 56.100 0.145 0.000 0.973 55 R CB -0.125 30.251 30.300 0.127 0.000 0.869 55 R HN 0.174 nan 8.270 nan 0.000 0.440 56 R N 1.209 121.807 120.500 0.164 0.000 2.115 56 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 56 R C 1.978 178.372 176.300 0.158 0.000 1.100 56 R CA 1.346 57.579 56.100 0.222 0.000 0.980 56 R CB 0.099 30.514 30.300 0.193 0.000 0.875 56 R HN 0.288 nan 8.270 nan 0.000 0.445 57 Q N -0.787 119.079 119.800 0.109 0.000 2.123 57 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 57 Q C 1.713 177.552 176.000 -0.269 0.000 0.966 57 Q CA 1.444 57.269 55.803 0.037 0.000 0.845 57 Q CB -0.066 28.795 28.738 0.204 0.000 0.907 57 Q HN 0.240 nan 8.270 nan 0.000 0.439 58 F N 1.082 120.656 119.950 -0.627 0.000 2.060 58 F HA -0.148 4.379 4.527 -0.000 0.000 0.295 58 F C 2.068 177.401 175.800 -0.778 0.000 1.120 58 F CA 1.500 58.885 58.000 -1.025 0.000 1.205 58 F CB -0.006 38.447 39.000 -0.912 0.000 0.986 58 F HN -0.151 nan 8.300 nan 0.000 0.470 59 R N 0.351 120.445 120.500 -0.676 0.000 2.127 59 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 59 R C 2.257 177.686 176.300 -1.452 0.000 1.134 59 R CA 1.487 56.808 56.100 -1.299 0.000 0.975 59 R CB -0.619 28.957 30.300 -1.207 0.000 0.865 59 R HN 0.488 nan 8.270 nan 0.000 0.447 60 E N 0.779 120.566 120.200 -0.688 0.000 2.058 60 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 60 E C 1.674 178.033 176.600 -0.402 0.000 0.997 60 E CA 1.450 57.688 56.400 -0.270 0.000 0.801 60 E CB -0.045 29.762 29.700 0.178 0.000 0.746 60 E HN 0.299 nan 8.360 nan 0.000 0.450 61 I N 1.051 121.274 120.570 -0.579 0.000 2.202 61 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 61 I C 2.402 178.162 176.117 -0.595 0.000 1.091 61 I CA 0.885 61.869 61.300 -0.526 0.000 1.368 61 I CB -0.235 37.415 38.000 -0.583 0.000 1.058 61 I HN 0.176 nan 8.210 nan 0.000 0.410 62 L N -0.282 120.346 121.223 -0.993 0.000 2.012 62 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 62 L C 2.417 179.077 176.870 -0.350 0.000 1.073 62 L CA 1.702 56.022 54.840 -0.867 0.000 0.748 62 L CB -0.865 40.440 42.059 -1.256 0.000 0.891 62 L HN 0.214 nan 8.230 nan 0.000 0.431 63 F N 0.062 119.783 119.950 -0.382 0.000 2.661 63 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 63 F C 2.487 178.234 175.800 -0.088 0.000 1.137 63 F CA 0.361 58.227 58.000 -0.223 0.000 1.454 63 F CB -0.244 38.534 39.000 -0.369 0.000 1.103 63 F HN 0.173 nan 8.300 nan 0.000 0.577 64 S N -0.057 115.678 115.700 0.058 0.000 2.575 64 S HA 0.100 4.570 4.470 -0.000 0.000 0.215 64 S C 0.715 175.351 174.600 0.060 0.000 0.966 64 S CA -0.155 58.087 58.200 0.068 0.000 0.911 64 S CB -1.362 61.861 63.200 0.039 0.000 0.780 64 S HN 0.126 nan 8.310 nan 0.000 0.514 65 V N 0.011 119.975 119.914 0.084 0.000 3.484 65 V HA 0.210 4.330 4.120 -0.000 0.000 0.304 65 V C 0.551 176.679 176.094 0.057 0.000 1.116 65 V CA -0.758 61.588 62.300 0.078 0.000 1.187 65 V CB -0.036 31.856 31.823 0.115 0.000 1.062 65 V HN 0.347 nan 8.190 nan 0.000 0.489 66 D N 1.576 121.995 120.400 0.032 0.000 2.525 66 D HA -0.071 4.569 4.640 -0.000 0.000 0.235 66 D C 1.487 177.798 176.300 0.018 0.000 1.137 66 D CA 1.138 55.150 54.000 0.019 0.000 0.868 66 D CB 1.452 42.256 40.800 0.006 0.000 1.180 66 D HN 1.002 nan 8.370 nan 0.000 0.465 67 S N 2.572 118.284 115.700 0.020 0.000 2.402 67 S HA -0.250 4.220 4.470 -0.000 0.000 0.233 67 S C 1.894 176.499 174.600 0.009 0.000 1.030 67 S CA 1.825 60.037 58.200 0.020 0.000 1.003 67 S CB -0.559 62.652 63.200 0.018 0.000 0.813 67 S HN 0.567 nan 8.310 nan 0.000 0.477 68 S N 1.289 116.989 115.700 0.001 0.000 2.462 68 S HA -0.113 4.357 4.470 -0.000 0.000 0.243 68 S C 1.591 176.179 174.600 -0.020 0.000 1.003 68 S CA 1.013 59.208 58.200 -0.008 0.000 0.970 68 S CB -1.005 62.186 63.200 -0.014 0.000 0.762 68 S HN 0.579 nan 8.310 nan 0.000 0.510 69 I N 4.231 124.783 120.570 -0.030 0.000 2.800 69 I HA -0.189 3.981 4.170 -0.000 0.000 0.266 69 I C 1.341 177.450 176.117 -0.013 0.000 1.249 69 I CA 0.874 62.139 61.300 -0.059 0.000 1.458 69 I CB -0.910 37.060 38.000 -0.051 0.000 1.093 69 I HN 0.582 nan 8.210 nan 0.000 0.466 70 N N -0.373 118.330 118.700 0.005 0.000 2.471 70 N HA -0.083 4.657 4.740 -0.000 0.000 0.205 70 N C 1.069 176.585 175.510 0.009 0.000 1.251 70 N CA 0.024 53.082 53.050 0.014 0.000 0.843 70 N CB -0.145 38.350 38.487 0.013 0.000 1.044 70 N HN 0.559 nan 8.380 nan 0.000 0.461 71 Q N -0.480 119.322 119.800 0.004 0.000 2.281 71 Q HA 0.216 4.556 4.340 -0.000 0.000 0.215 71 Q C 0.789 176.801 176.000 0.021 0.000 0.867 71 Q CA 0.116 55.924 55.803 0.008 0.000 0.940 71 Q CB 0.838 29.576 28.738 0.001 0.000 1.111 71 Q HN 0.338 nan 8.270 nan 0.000 0.513 72 S N -0.454 115.265 115.700 0.032 0.000 2.741 72 S HA 0.221 4.691 4.470 -0.000 0.000 0.245 72 S C 0.341 175.036 174.600 0.159 0.000 1.083 72 S CA -0.110 58.141 58.200 0.085 0.000 0.873 72 S CB 1.041 64.249 63.200 0.014 0.000 0.814 72 S HN 0.085 nan 8.310 nan 0.000 0.476 73 I N 2.284 122.912 120.570 0.096 0.000 2.354 73 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 73 I C 1.171 177.313 176.117 0.041 0.000 0.989 73 I CA -0.072 61.296 61.300 0.113 0.000 1.188 73 I CB 0.906 38.997 38.000 0.151 0.000 1.342 73 I HN 0.289 nan 8.210 nan 0.000 0.457 74 G N 4.179 112.968 108.800 -0.020 0.000 2.939 74 G HA2 0.463 4.423 3.960 -0.000 0.000 0.216 74 G HA3 0.463 4.423 3.960 -0.000 0.000 0.216 74 G C 0.481 175.377 174.900 -0.007 0.000 1.125 74 G CA 0.216 45.295 45.100 -0.033 0.000 0.766 74 G HN 0.776 nan 8.290 nan 0.000 0.541 75 G N -1.310 107.499 108.800 0.016 0.000 2.623 75 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 75 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 75 G C -2.194 172.808 174.900 0.171 0.000 1.437 75 G CA -0.412 44.771 45.100 0.138 0.000 0.798 75 G HN 0.410 nan 8.290 nan 0.000 0.488 76 V N 0.625 120.666 119.914 0.211 0.000 2.808 76 V HA 0.486 4.606 4.120 -0.000 0.000 0.308 76 V C -0.513 175.638 176.094 0.095 0.000 1.099 76 V CA -0.600 61.776 62.300 0.125 0.000 0.920 76 V CB 1.886 33.678 31.823 -0.051 0.000 1.014 76 V HN 0.692 nan 8.190 nan 0.000 0.425 77 I N 5.099 125.749 120.570 0.134 0.000 2.359 77 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 77 I C -0.593 175.517 176.117 -0.011 0.000 0.987 77 I CA -0.452 60.866 61.300 0.031 0.000 1.225 77 I CB 1.441 39.539 38.000 0.164 0.000 1.366 77 I HN 0.293 nan 8.210 nan 0.000 0.466 78 L N 5.100 126.255 121.223 -0.113 0.000 2.333 78 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 78 L C -0.631 176.250 176.870 0.019 0.000 1.010 78 L CA -0.814 54.000 54.840 -0.043 0.000 0.818 78 L CB 2.328 44.282 42.059 -0.176 0.000 1.306 78 L HN 0.416 nan 8.230 nan 0.000 0.430 79 F N 0.794 120.728 119.950 -0.027 0.000 2.385 79 F HA 0.243 4.770 4.527 -0.000 0.000 0.336 79 F C 1.646 177.476 175.800 0.049 0.000 1.100 79 F CA -0.013 57.996 58.000 0.015 0.000 1.116 79 F CB 0.518 39.546 39.000 0.046 0.000 1.166 79 F HN 0.483 nan 8.300 nan 0.000 0.511 80 H N 3.567 122.138 119.070 -0.831 0.000 2.260 80 H HA -0.295 4.261 4.556 -0.000 0.000 0.288 80 H C 1.974 177.108 175.328 -0.324 0.000 1.094 80 H CA 2.731 58.469 56.048 -0.516 0.000 1.197 80 H CB -0.109 29.341 29.762 -0.520 0.000 1.346 80 H HN 0.896 nan 8.280 nan 0.000 0.486 81 E N -0.236 119.769 120.200 -0.325 0.000 2.068 81 E HA -0.222 4.128 4.350 -0.000 0.000 0.207 81 E C 2.058 178.679 176.600 0.035 0.000 1.032 81 E CA 2.413 58.814 56.400 0.001 0.000 0.839 81 E CB -0.480 29.317 29.700 0.161 0.000 0.758 81 E HN 0.419 nan 8.360 nan 0.000 0.457 82 T N 1.190 115.796 114.554 0.088 0.000 2.849 82 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 82 T C 1.656 176.387 174.700 0.052 0.000 1.066 82 T CA 1.108 63.322 62.100 0.189 0.000 1.130 82 T CB -0.297 68.734 68.868 0.271 0.000 0.864 82 T HN 0.154 nan 8.240 nan 0.000 0.481 83 L N 0.208 121.285 121.223 -0.243 0.000 2.265 83 L HA 0.007 4.347 4.340 -0.000 0.000 0.215 83 L C 0.767 177.196 176.870 -0.735 0.000 1.117 83 L CA 1.553 56.065 54.840 -0.547 0.000 0.782 83 L CB -0.475 41.057 42.059 -0.878 0.000 0.914 83 L HN 0.371 nan 8.230 nan 0.000 0.441 84 Y N -1.681 118.558 120.300 -0.102 0.000 2.660 84 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 84 Y C 0.801 176.658 175.900 -0.071 0.000 1.176 84 Y CA -0.711 57.336 58.100 -0.087 0.000 1.195 84 Y CB -0.032 38.363 38.460 -0.109 0.000 1.190 84 Y HN 0.177 nan 8.280 nan 0.000 0.535 85 Q N 0.649 120.457 119.800 0.015 0.000 2.237 85 Q HA 0.482 4.822 4.340 -0.000 0.000 0.219 85 Q C -0.561 175.147 176.000 -0.486 0.000 0.999 85 Q CA -0.639 55.085 55.803 -0.131 0.000 0.959 85 Q CB 1.435 30.151 28.738 -0.036 0.000 1.173 85 Q HN 0.149 nan 8.270 nan 0.000 0.527 86 K N 0.119 120.118 120.400 -0.669 0.000 2.395 86 K HA 0.220 4.540 4.320 -0.000 0.000 0.245 86 K C -1.015 175.066 176.600 -0.864 0.000 1.017 86 K CA -0.733 55.133 56.287 -0.703 0.000 0.852 86 K CB 1.158 33.482 32.500 -0.293 0.000 1.311 86 K HN 0.566 nan 8.250 nan 0.000 0.452 87 D N -0.773 119.345 120.400 -0.470 0.000 2.430 87 D HA 0.066 4.706 4.640 -0.000 0.000 0.285 87 D C -0.248 176.008 176.300 -0.072 0.000 1.210 87 D CA -0.513 53.408 54.000 -0.132 0.000 1.080 87 D CB -0.124 40.715 40.800 0.065 0.000 1.134 87 D HN 0.153 nan 8.370 nan 0.000 0.562 88 S N -0.744 114.958 115.700 0.004 0.000 3.697 88 S HA 0.242 4.712 4.470 -0.000 0.000 0.207 88 S C -0.110 174.489 174.600 -0.002 0.000 1.459 88 S CA -0.165 58.038 58.200 0.004 0.000 1.122 88 S CB -1.108 62.109 63.200 0.029 0.000 1.311 88 S HN 0.384 nan 8.310 nan 0.000 0.487 89 Q N -0.646 119.140 119.800 -0.023 0.000 3.011 89 Q HA 0.306 4.646 4.340 -0.000 0.000 0.299 89 Q C -0.251 175.726 176.000 -0.039 0.000 0.891 89 Q CA -0.573 55.220 55.803 -0.017 0.000 0.792 89 Q CB 0.013 28.749 28.738 -0.003 0.000 1.601 89 Q HN 0.388 nan 8.270 nan 0.000 0.462 90 G N 1.437 110.216 108.800 -0.035 0.000 3.414 90 G HA2 0.090 4.050 3.960 -0.000 0.000 0.258 90 G HA3 0.090 4.050 3.960 -0.000 0.000 0.258 90 G C -0.244 174.617 174.900 -0.064 0.000 1.348 90 G CA 0.110 45.178 45.100 -0.054 0.000 1.319 90 G HN 0.266 nan 8.290 nan 0.000 0.555 91 K N 0.849 121.211 120.400 -0.065 0.000 2.349 91 K HA 0.322 4.642 4.320 -0.000 0.000 0.288 91 K C 0.339 176.880 176.600 -0.099 0.000 1.058 91 K CA -0.567 55.692 56.287 -0.047 0.000 0.953 91 K CB 0.438 32.938 32.500 0.000 0.000 0.997 91 K HN 0.092 nan 8.250 nan 0.000 0.477 92 L N 5.551 126.735 121.223 -0.065 0.000 2.499 92 L HA -0.013 4.327 4.340 -0.000 0.000 0.273 92 L C 1.112 177.992 176.870 0.018 0.000 1.195 92 L CA -0.283 54.509 54.840 -0.080 0.000 0.882 92 L CB 0.120 42.154 42.059 -0.041 0.000 1.133 92 L HN 0.727 nan 8.230 nan 0.000 0.483 93 F N 2.402 122.331 119.950 -0.034 0.000 2.161 93 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 93 F C 2.437 178.132 175.800 -0.174 0.000 1.089 93 F CA 1.527 59.493 58.000 -0.056 0.000 1.282 93 F CB -0.567 38.423 39.000 -0.018 0.000 1.010 93 F HN 0.567 nan 8.300 nan 0.000 0.485 94 R N -0.173 120.343 120.500 0.028 0.000 2.115 94 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 94 R C 1.668 177.929 176.300 -0.065 0.000 1.111 94 R CA 1.598 57.636 56.100 -0.104 0.000 0.976 94 R CB -0.660 29.544 30.300 -0.160 0.000 0.870 94 R HN 0.142 nan 8.270 nan 0.000 0.445 95 N N 1.236 119.926 118.700 -0.017 0.000 2.173 95 N HA 0.007 4.747 4.740 -0.000 0.000 0.184 95 N C 1.905 177.417 175.510 0.004 0.000 1.025 95 N CA 1.144 54.188 53.050 -0.009 0.000 0.852 95 N CB -0.147 38.339 38.487 -0.002 0.000 0.998 95 N HN 0.202 nan 8.380 nan 0.000 0.427 96 I N 0.966 121.560 120.570 0.041 0.000 2.151 96 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 96 I C 2.046 178.166 176.117 0.005 0.000 1.080 96 I CA 0.978 62.309 61.300 0.051 0.000 1.339 96 I CB -0.240 37.841 38.000 0.136 0.000 1.039 96 I HN 0.086 nan 8.210 nan 0.000 0.409 97 L N 0.279 121.468 121.223 -0.057 0.000 2.017 97 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 97 L C 2.604 179.437 176.870 -0.061 0.000 1.073 97 L CA 1.482 56.257 54.840 -0.109 0.000 0.745 97 L CB -0.477 41.425 42.059 -0.262 0.000 0.894 97 L HN 0.139 nan 8.230 nan 0.000 0.432 98 K N 0.243 120.609 120.400 -0.057 0.000 2.103 98 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 98 K C 1.881 178.472 176.600 -0.015 0.000 1.048 98 K CA 1.415 57.682 56.287 -0.035 0.000 0.930 98 K CB 0.045 32.525 32.500 -0.033 0.000 0.716 98 K HN 0.296 nan 8.250 nan 0.000 0.444 99 E N -0.199 119.995 120.200 -0.010 0.000 2.347 99 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 99 E C 0.404 177.008 176.600 0.006 0.000 1.008 99 E CA 0.703 57.104 56.400 0.002 0.000 0.852 99 E CB 0.250 29.955 29.700 0.008 0.000 0.783 99 E HN 0.262 nan 8.360 nan 0.000 0.505 100 K N -0.241 120.162 120.400 0.004 0.000 2.493 100 K HA 0.206 4.526 4.320 -0.000 0.000 0.207 100 K C 0.613 177.219 176.600 0.009 0.000 1.033 100 K CA 0.367 56.661 56.287 0.011 0.000 1.161 100 K CB 1.034 33.546 32.500 0.020 0.000 0.873 100 K HN 0.123 nan 8.250 nan 0.000 0.491 101 G N 1.847 110.649 108.800 0.004 0.000 2.153 101 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 101 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 101 G C 0.062 174.966 174.900 0.007 0.000 0.994 101 G CA -0.052 45.051 45.100 0.006 0.000 0.698 101 G HN 0.346 nan 8.290 nan 0.000 0.521 102 I N 0.383 120.955 120.570 0.002 0.000 2.460 102 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 102 I C 0.766 176.893 176.117 0.016 0.000 0.989 102 I CA -1.261 60.045 61.300 0.010 0.000 1.173 102 I CB 1.907 39.909 38.000 0.005 0.000 1.338 102 I HN -0.134 nan 8.210 nan 0.000 0.456 103 V N 6.501 126.453 119.914 0.064 0.000 2.583 103 V HA 0.191 4.311 4.120 -0.000 0.000 0.287 103 V C 0.226 176.395 176.094 0.125 0.000 1.051 103 V CA -0.476 61.894 62.300 0.116 0.000 1.010 103 V CB 1.480 33.418 31.823 0.192 0.000 0.988 103 V HN 0.371 nan 8.190 nan 0.000 0.478 104 V N 3.645 123.539 119.914 -0.033 0.000 2.532 104 V HA 0.819 4.939 4.120 -0.000 0.000 0.295 104 V C 0.669 176.391 176.094 -0.619 0.000 1.041 104 V CA -0.085 62.076 62.300 -0.231 0.000 0.926 104 V CB 1.594 33.264 31.823 -0.255 0.000 0.992 104 V HN 1.019 nan 8.190 nan 0.000 0.457 105 G N 2.661 110.840 108.800 -1.035 0.000 2.533 105 G HA2 0.737 4.697 3.960 -0.000 0.000 0.304 105 G HA3 0.737 4.697 3.960 -0.000 0.000 0.304 105 G C -1.706 172.753 174.900 -0.736 0.000 1.263 105 G CA -0.577 43.521 45.100 -1.670 0.000 0.964 105 G HN 0.596 nan 8.290 nan 0.000 0.479 106 I N -0.338 119.883 120.570 -0.583 0.000 2.608 106 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 106 I C 0.079 176.098 176.117 -0.165 0.000 1.049 106 I CA -1.398 59.658 61.300 -0.406 0.000 1.063 106 I CB 2.057 39.620 38.000 -0.728 0.000 1.248 106 I HN 0.436 nan 8.210 nan 0.000 0.424 107 K N 6.949 127.315 120.400 -0.055 0.000 2.402 107 K HA 0.175 4.495 4.320 -0.000 0.000 0.285 107 K C -0.303 176.331 176.600 0.056 0.000 1.054 107 K CA 0.177 56.492 56.287 0.046 0.000 1.001 107 K CB 0.336 32.911 32.500 0.124 0.000 0.946 107 K HN 0.848 nan 8.250 nan 0.000 0.473 108 L N 3.030 124.311 121.223 0.097 0.000 2.515 108 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 108 L C 0.566 177.483 176.870 0.078 0.000 1.079 108 L CA -0.154 54.796 54.840 0.184 0.000 0.857 108 L CB -0.038 42.244 42.059 0.372 0.000 1.050 108 L HN 0.774 nan 8.230 nan 0.000 0.476 109 D N -0.689 119.584 120.400 -0.212 0.000 2.384 109 D HA -0.004 4.636 4.640 -0.000 0.000 0.244 109 D C 0.157 176.221 176.300 -0.392 0.000 1.251 109 D CA -0.141 53.416 54.000 -0.739 0.000 0.961 109 D CB 0.515 40.474 40.800 -1.402 0.000 1.116 109 D HN -0.003 nan 8.370 nan 0.000 0.484 110 Q N -0.436 119.095 119.800 -0.448 0.000 2.141 110 Q HA 0.386 4.726 4.340 -0.000 0.000 0.295 110 Q C -0.315 175.567 176.000 -0.197 0.000 0.870 110 Q CA -0.322 55.356 55.803 -0.208 0.000 1.096 110 Q CB 1.253 29.928 28.738 -0.105 0.000 1.288 110 Q HN 0.839 nan 8.270 nan 0.000 0.418 111 G N -0.132 108.507 108.800 -0.268 0.000 2.707 111 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 111 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 111 G C 0.091 174.884 174.900 -0.178 0.000 1.315 111 G CA -0.742 44.245 45.100 -0.189 0.000 0.832 111 G HN 0.356 nan 8.290 nan 0.000 0.573 112 G N -0.784 107.942 108.800 -0.124 0.000 2.684 112 G HA2 0.813 4.773 3.960 -0.000 0.000 0.255 112 G HA3 0.813 4.773 3.960 -0.000 0.000 0.255 112 G C 0.350 175.218 174.900 -0.053 0.000 1.219 112 G CA 0.912 45.961 45.100 -0.084 0.000 0.901 112 G HN 2.393 nan 8.290 nan 0.000 0.548 113 A N 0.607 123.409 122.820 -0.030 0.000 2.547 113 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 113 A C -2.988 174.593 177.584 -0.005 0.000 1.062 113 A CA -0.980 51.050 52.037 -0.013 0.000 0.748 113 A CB 1.848 20.848 19.000 0.000 0.000 1.288 113 A HN 0.561 nan 8.150 nan 0.000 0.396 114 P HA 0.297 nan 4.420 nan 0.000 0.276 114 P C -0.799 176.503 177.300 0.005 0.000 1.243 114 P CA -0.083 63.016 63.100 -0.002 0.000 0.768 114 P CB 0.985 32.684 31.700 -0.003 0.000 0.856 115 L N 4.241 125.467 121.223 0.006 0.000 2.270 115 L HA 0.400 4.740 4.340 -0.000 0.000 0.286 115 L C 0.547 177.422 176.870 0.009 0.000 1.059 115 L CA -0.804 54.043 54.840 0.011 0.000 0.839 115 L CB -0.189 41.878 42.059 0.013 0.000 1.221 115 L HN 0.454 nan 8.230 nan 0.000 0.431 116 A N 3.872 126.697 122.820 0.009 0.000 2.609 116 A HA 0.390 4.710 4.320 -0.000 0.000 0.232 116 A C 1.295 178.885 177.584 0.009 0.000 1.041 116 A CA 0.661 52.703 52.037 0.008 0.000 0.753 116 A CB -0.528 18.478 19.000 0.009 0.000 0.966 116 A HN 1.750 nan 8.150 nan 0.000 0.510 117 G N 1.385 110.190 108.800 0.008 0.000 2.256 117 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.272 117 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.272 117 G C 0.173 175.078 174.900 0.009 0.000 1.076 117 G CA 0.585 45.691 45.100 0.008 0.000 0.882 117 G HN 1.390 nan 8.290 nan 0.000 0.497 118 T N -0.949 113.610 114.554 0.008 0.000 2.812 118 T HA 0.511 4.861 4.350 -0.000 0.000 0.294 118 T C -0.309 174.396 174.700 0.008 0.000 1.159 118 T CA -0.471 61.634 62.100 0.009 0.000 1.008 118 T CB 1.385 70.258 68.868 0.009 0.000 1.289 118 T HN 0.199 nan 8.240 nan 0.000 0.514 119 N N 1.721 120.426 118.700 0.008 0.000 3.188 119 N HA 0.165 4.905 4.740 -0.000 0.000 0.279 119 N C -0.452 175.061 175.510 0.004 0.000 1.213 119 N CA -0.136 52.918 53.050 0.007 0.000 1.138 119 N CB -0.830 37.663 38.487 0.009 0.000 1.417 119 N HN 0.603 nan 8.380 nan 0.000 0.526 120 K N 0.011 120.413 120.400 0.003 0.000 3.071 120 K HA -0.229 4.091 4.320 -0.000 0.000 0.265 120 K C -0.663 175.935 176.600 -0.003 0.000 1.060 120 K CA 0.766 57.053 56.287 -0.001 0.000 0.767 120 K CB -1.323 31.176 32.500 -0.002 0.000 1.241 120 K HN 0.628 nan 8.250 nan 0.000 0.486 121 E N 0.740 120.940 120.200 -0.001 0.000 2.319 121 E HA 0.337 4.687 4.350 -0.000 0.000 0.268 121 E C 0.567 177.167 176.600 -0.000 0.000 1.050 121 E CA -0.182 56.218 56.400 -0.001 0.000 0.878 121 E CB 1.294 30.997 29.700 0.004 0.000 1.066 121 E HN 0.340 nan 8.360 nan 0.000 0.406 122 T N -1.183 113.371 114.554 -0.001 0.000 2.887 122 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 122 T C 0.015 174.722 174.700 0.011 0.000 1.087 122 T CA -0.841 61.259 62.100 -0.001 0.000 1.009 122 T CB 1.736 70.595 68.868 -0.016 0.000 1.203 122 T HN 0.371 nan 8.240 nan 0.000 0.518 123 T N 0.319 114.884 114.554 0.018 0.000 2.768 123 T HA 0.721 5.071 4.350 -0.000 0.000 0.268 123 T C -0.723 173.994 174.700 0.028 0.000 0.969 123 T CA -0.826 61.303 62.100 0.048 0.000 1.008 123 T CB 0.690 69.604 68.868 0.077 0.000 1.371 123 T HN 0.576 nan 8.240 nan 0.000 0.587 124 I N 1.171 121.790 120.570 0.081 0.000 2.608 124 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 124 I C 0.042 176.189 176.117 0.050 0.000 1.049 124 I CA -0.879 60.391 61.300 -0.049 0.000 1.063 124 I CB 1.884 39.785 38.000 -0.165 0.000 1.248 124 I HN 0.658 nan 8.210 nan 0.000 0.424 125 Q N 2.707 122.468 119.800 -0.065 0.000 2.260 125 Q HA 0.620 4.960 4.340 -0.000 0.000 0.238 125 Q C 0.626 176.613 176.000 -0.021 0.000 0.948 125 Q CA -0.234 55.581 55.803 0.020 0.000 0.895 125 Q CB 1.726 30.451 28.738 -0.022 0.000 1.218 125 Q HN 0.986 nan 8.270 nan 0.000 0.470 126 G N 0.001 108.905 108.800 0.173 0.000 2.485 126 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.181 126 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.181 126 G C 0.586 175.734 174.900 0.413 0.000 0.999 126 G CA -0.252 44.991 45.100 0.238 0.000 0.721 126 G HN 0.493 nan 8.290 nan 0.000 0.486 127 L N 0.910 122.362 121.223 0.381 0.000 2.291 127 L HA 0.214 4.554 4.340 -0.000 0.000 0.214 127 L C 0.424 177.377 176.870 0.140 0.000 1.120 127 L CA 0.324 55.289 54.840 0.209 0.000 0.799 127 L CB -0.393 41.722 42.059 0.094 0.000 0.925 127 L HN 0.027 nan 8.230 nan 0.000 0.446 128 D N 1.222 121.693 120.400 0.118 0.000 2.417 128 D HA 0.235 4.875 4.640 -0.000 0.000 0.250 128 D C 1.278 177.617 176.300 0.066 0.000 1.166 128 D CA 1.260 55.304 54.000 0.073 0.000 0.881 128 D CB 1.254 42.088 40.800 0.057 0.000 1.164 128 D HN 0.279 nan 8.370 nan 0.000 0.467 129 G N 2.195 111.025 108.800 0.050 0.000 2.212 129 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.266 129 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.266 129 G C 1.143 176.076 174.900 0.054 0.000 0.978 129 G CA 0.477 45.600 45.100 0.038 0.000 0.632 129 G HN 0.509 nan 8.290 nan 0.000 0.537 130 L N 1.754 123.034 121.223 0.096 0.000 2.081 130 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 130 L C 2.780 179.710 176.870 0.101 0.000 1.080 130 L CA 3.209 58.132 54.840 0.138 0.000 0.754 130 L CB -0.691 41.481 42.059 0.187 0.000 0.893 130 L HN 0.391 nan 8.230 nan 0.000 0.433 131 S N -0.583 115.156 115.700 0.066 0.000 2.348 131 S HA -0.182 4.288 4.470 -0.000 0.000 0.221 131 S C 1.693 176.307 174.600 0.022 0.000 1.033 131 S CA 1.323 59.551 58.200 0.046 0.000 1.010 131 S CB -0.446 62.772 63.200 0.030 0.000 0.891 131 S HN 0.490 nan 8.310 nan 0.000 0.442 132 E N 1.682 121.884 120.200 0.003 0.000 2.038 132 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 132 E C 2.194 178.751 176.600 -0.071 0.000 1.000 132 E CA 1.189 57.573 56.400 -0.027 0.000 0.803 132 E CB -0.318 29.365 29.700 -0.029 0.000 0.750 132 E HN 0.417 nan 8.360 nan 0.000 0.448 133 R N -0.165 120.286 120.500 -0.082 0.000 2.127 133 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 133 R C 2.324 178.509 176.300 -0.191 0.000 1.134 133 R CA 1.296 57.259 56.100 -0.228 0.000 0.975 133 R CB -0.618 29.628 30.300 -0.091 0.000 0.865 133 R HN 0.251 nan 8.270 nan 0.000 0.447 134 C N -0.129 119.188 119.300 0.028 0.000 2.440 134 C HA 0.020 4.480 4.460 -0.000 0.000 0.278 134 C C 2.881 177.916 174.990 0.074 0.000 1.295 134 C CA 0.631 59.732 59.018 0.139 0.000 1.738 134 C CB -0.808 27.021 27.740 0.148 0.000 1.987 134 C HN 0.591 nan 8.230 nan 0.000 0.492 135 A N 0.142 122.969 122.820 0.012 0.000 1.969 135 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 135 A C 2.076 179.657 177.584 -0.005 0.000 1.169 135 A CA 2.011 54.055 52.037 0.011 0.000 0.635 135 A CB -0.524 18.476 19.000 -0.000 0.000 0.810 135 A HN 0.612 nan 8.150 nan 0.000 0.445 136 Q N -1.066 118.685 119.800 -0.083 0.000 2.049 136 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 136 Q C 1.680 177.682 176.000 0.003 0.000 0.971 136 Q CA 1.904 57.652 55.803 -0.091 0.000 0.833 136 Q CB -0.600 28.033 28.738 -0.176 0.000 0.896 136 Q HN 0.628 nan 8.270 nan 0.000 0.434 137 Y N 0.644 120.990 120.300 0.077 0.000 2.181 137 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 137 Y C 2.228 178.134 175.900 0.009 0.000 1.146 137 Y CA 1.480 59.605 58.100 0.041 0.000 1.164 137 Y CB -0.762 37.713 38.460 0.025 0.000 0.982 137 Y HN 0.130 nan 8.280 nan 0.000 0.515 138 K N 1.038 121.545 120.400 0.178 0.000 2.044 138 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 138 K C 1.836 178.478 176.600 0.070 0.000 1.049 138 K CA 1.810 58.155 56.287 0.096 0.000 0.927 138 K CB -0.299 32.246 32.500 0.075 0.000 0.713 138 K HN 0.209 nan 8.250 nan 0.000 0.443 139 K N 0.145 120.585 120.400 0.066 0.000 2.147 139 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 139 K C 0.471 177.111 176.600 0.066 0.000 1.049 139 K CA 1.422 57.740 56.287 0.053 0.000 0.936 139 K CB -0.028 32.496 32.500 0.039 0.000 0.722 139 K HN 0.209 nan 8.250 nan 0.000 0.446 140 D N -0.255 120.207 120.400 0.103 0.000 2.413 140 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 140 D C 0.659 176.972 176.300 0.022 0.000 1.171 140 D CA 0.427 54.482 54.000 0.091 0.000 0.839 140 D CB 0.354 41.259 40.800 0.176 0.000 0.950 140 D HN 0.363 nan 8.370 nan 0.000 0.499 141 G N -0.405 108.405 108.800 0.016 0.000 2.141 141 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 141 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 141 G C 0.277 175.147 174.900 -0.050 0.000 0.982 141 G CA -0.037 45.052 45.100 -0.018 0.000 0.662 141 G HN 0.320 nan 8.290 nan 0.000 0.527 142 V N 0.910 120.796 119.914 -0.047 0.000 2.481 142 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 142 V C 0.530 176.597 176.094 -0.045 0.000 1.042 142 V CA -0.063 62.169 62.300 -0.113 0.000 0.928 142 V CB 1.719 33.443 31.823 -0.165 0.000 0.986 142 V HN 0.236 nan 8.190 nan 0.000 0.462 143 D N 3.152 123.523 120.400 -0.049 0.000 2.433 143 D HA 0.209 4.849 4.640 -0.000 0.000 0.211 143 D C -0.207 176.189 176.300 0.161 0.000 1.114 143 D CA 0.600 54.638 54.000 0.063 0.000 0.837 143 D CB 0.912 41.775 40.800 0.105 0.000 0.984 143 D HN 0.506 nan 8.370 nan 0.000 0.505 144 F N -1.058 118.892 119.950 -0.001 0.000 2.686 144 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 144 F C -0.335 175.486 175.800 0.035 0.000 1.128 144 F CA -1.205 56.804 58.000 0.014 0.000 0.946 144 F CB 1.103 40.104 39.000 0.003 0.000 1.336 144 F HN -0.211 nan 8.300 nan 0.000 0.457 145 G N 0.579 109.591 108.800 0.354 0.000 3.015 145 G HA2 0.641 4.601 3.960 -0.000 0.000 0.281 145 G HA3 0.641 4.601 3.960 -0.000 0.000 0.281 145 G C -2.193 172.988 174.900 0.468 0.000 1.386 145 G CA -1.078 44.186 45.100 0.273 0.000 0.959 145 G HN 0.725 nan 8.290 nan 0.000 0.522 146 K N -0.228 120.398 120.400 0.376 0.000 2.525 146 K HA 0.320 4.640 4.320 -0.000 0.000 0.254 146 K C -2.258 174.450 176.600 0.181 0.000 0.934 146 K CA -0.771 55.720 56.287 0.339 0.000 0.802 146 K CB 2.538 35.191 32.500 0.255 0.000 1.295 146 K HN 0.601 nan 8.250 nan 0.000 0.433 147 W N 6.123 127.321 121.300 -0.170 0.000 2.683 147 W HA 0.419 5.079 4.660 -0.000 0.000 0.329 147 W C -1.305 175.082 176.519 -0.221 0.000 1.037 147 W CA -0.643 56.422 57.345 -0.466 0.000 1.232 147 W CB 1.334 30.043 29.460 -1.253 0.000 1.390 147 W HN 0.696 nan 8.180 nan 0.000 0.465 148 R N 4.553 124.854 120.500 -0.331 0.000 2.393 148 R HA 0.710 5.050 4.340 -0.000 0.000 0.315 148 R C -1.208 174.979 176.300 -0.189 0.000 0.952 148 R CA -0.299 55.712 56.100 -0.149 0.000 0.842 148 R CB 1.436 31.671 30.300 -0.109 0.000 1.163 148 R HN 0.416 nan 8.270 nan 0.000 0.450 149 A N 3.663 126.484 122.820 0.002 0.000 2.312 149 A HA 0.622 4.942 4.320 -0.000 0.000 0.328 149 A C -0.921 176.659 177.584 -0.007 0.000 1.158 149 A CA -0.673 51.380 52.037 0.027 0.000 0.821 149 A CB 1.688 20.755 19.000 0.112 0.000 1.170 149 A HN 0.492 nan 8.150 nan 0.000 0.490 150 V N 2.929 122.832 119.914 -0.018 0.000 2.531 150 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 150 V C -0.552 175.533 176.094 -0.014 0.000 1.034 150 V CA -0.190 62.096 62.300 -0.023 0.000 0.865 150 V CB 1.188 32.986 31.823 -0.040 0.000 0.995 150 V HN 0.770 nan 8.190 nan 0.000 0.424 151 L N 5.512 126.726 121.223 -0.015 0.000 2.381 151 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 151 L C -0.221 176.630 176.870 -0.032 0.000 0.997 151 L CA -0.651 54.178 54.840 -0.018 0.000 0.818 151 L CB 2.215 44.266 42.059 -0.013 0.000 1.310 151 L HN 0.752 nan 8.230 nan 0.000 0.416 152 R N 2.803 123.279 120.500 -0.039 0.000 2.744 152 R HA 0.675 5.015 4.340 -0.000 0.000 0.279 152 R C -1.695 174.552 176.300 -0.089 0.000 0.977 152 R CA -0.743 55.322 56.100 -0.060 0.000 0.906 152 R CB 1.936 32.214 30.300 -0.036 0.000 1.197 152 R HN 0.574 nan 8.270 nan 0.000 0.463 153 I N 2.707 123.174 120.570 -0.171 0.000 2.304 153 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 153 I C -0.085 175.960 176.117 -0.121 0.000 1.018 153 I CA -0.276 60.884 61.300 -0.233 0.000 1.260 153 I CB 1.419 39.045 38.000 -0.623 0.000 1.390 153 I HN 0.949 nan 8.210 nan 0.000 0.475 154 A N 4.813 127.611 122.820 -0.036 0.000 2.506 154 A HA 0.325 4.645 4.320 -0.000 0.000 0.305 154 A C -1.315 176.287 177.584 0.030 0.000 1.166 154 A CA -0.671 51.371 52.037 0.010 0.000 0.638 154 A CB 0.746 19.750 19.000 0.006 0.000 1.336 154 A HN 0.551 nan 8.150 nan 0.000 0.493 155 D N 0.923 121.343 120.400 0.032 0.000 2.402 155 D HA 0.273 4.913 4.640 -0.000 0.000 0.268 155 D C 0.241 176.556 176.300 0.024 0.000 1.294 155 D CA 1.568 55.586 54.000 0.030 0.000 0.945 155 D CB -0.453 40.362 40.800 0.025 0.000 1.112 155 D HN 0.514 nan 8.370 nan 0.000 0.517 156 Q N 0.880 120.697 119.800 0.028 0.000 2.506 156 Q HA -0.184 4.156 4.340 -0.000 0.000 0.268 156 Q C -0.947 175.067 176.000 0.023 0.000 1.002 156 Q CA 0.518 56.336 55.803 0.025 0.000 1.052 156 Q CB -2.088 26.662 28.738 0.019 0.000 1.383 156 Q HN 0.500 nan 8.270 nan 0.000 0.537 157 C N 0.500 119.814 119.300 0.022 0.000 2.626 157 C HA 0.648 5.108 4.460 -0.000 0.000 0.310 157 C C -2.184 172.813 174.990 0.011 0.000 1.191 157 C CA -1.377 57.648 59.018 0.012 0.000 1.517 157 C CB 1.730 29.469 27.740 -0.002 0.000 2.102 157 C HN 0.154 nan 8.230 nan 0.000 0.479 158 P HA 0.277 nan 4.420 nan 0.000 0.288 158 P C -0.471 176.846 177.300 0.029 0.000 1.267 158 P CA 0.126 63.234 63.100 0.014 0.000 0.815 158 P CB 1.265 32.970 31.700 0.009 0.000 0.989 159 S N 1.164 116.878 115.700 0.023 0.000 2.617 159 S HA 0.177 4.647 4.470 -0.000 0.000 0.269 159 S C 1.401 176.018 174.600 0.028 0.000 1.292 159 S CA -0.372 57.845 58.200 0.027 0.000 1.010 159 S CB 0.226 63.438 63.200 0.021 0.000 0.944 159 S HN 0.373 nan 8.310 nan 0.000 0.536 160 S N 0.727 116.445 115.700 0.030 0.000 2.383 160 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 160 S C 1.673 176.287 174.600 0.023 0.000 1.030 160 S CA 1.343 59.560 58.200 0.028 0.000 1.002 160 S CB -0.726 62.490 63.200 0.027 0.000 0.829 160 S HN 0.680 nan 8.310 nan 0.000 0.467 161 L N 1.732 122.968 121.223 0.021 0.000 2.093 161 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 161 L C 2.300 179.183 176.870 0.020 0.000 1.085 161 L CA 1.688 56.540 54.840 0.020 0.000 0.755 161 L CB -0.970 41.100 42.059 0.019 0.000 0.904 161 L HN 0.229 nan 8.230 nan 0.000 0.435 162 A N -0.222 122.610 122.820 0.019 0.000 1.873 162 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 162 A C 2.271 179.866 177.584 0.018 0.000 1.186 162 A CA 2.073 54.121 52.037 0.019 0.000 0.616 162 A CB -0.804 18.204 19.000 0.015 0.000 0.823 162 A HN 0.489 nan 8.150 nan 0.000 0.442 163 I N 0.011 120.591 120.570 0.017 0.000 2.202 163 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 163 I C 2.918 179.040 176.117 0.008 0.000 1.091 163 I CA 1.685 62.992 61.300 0.012 0.000 1.368 163 I CB -0.373 37.636 38.000 0.015 0.000 1.058 163 I HN 0.624 nan 8.210 nan 0.000 0.410 164 Q N 1.435 121.243 119.800 0.013 0.000 2.079 164 Q HA -0.287 4.053 4.340 -0.000 0.000 0.200 164 Q C 1.971 177.979 176.000 0.013 0.000 0.974 164 Q CA 2.111 57.922 55.803 0.012 0.000 0.840 164 Q CB -0.289 28.460 28.738 0.017 0.000 0.898 164 Q HN 0.483 nan 8.270 nan 0.000 0.430 165 E N 1.229 121.441 120.200 0.019 0.000 2.106 165 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 165 E C 1.715 178.331 176.600 0.026 0.000 0.984 165 E CA 1.675 58.090 56.400 0.025 0.000 0.806 165 E CB -0.271 29.447 29.700 0.031 0.000 0.750 165 E HN 0.437 nan 8.360 nan 0.000 0.458 166 N N 0.400 119.119 118.700 0.032 0.000 2.166 166 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 166 N C 1.719 177.230 175.510 0.000 0.000 1.019 166 N CA 1.463 54.541 53.050 0.048 0.000 0.856 166 N CB -0.293 38.226 38.487 0.054 0.000 0.993 166 N HN 0.347 nan 8.380 nan 0.000 0.426 167 A N 2.137 124.941 122.820 -0.026 0.000 1.902 167 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 167 A C 1.993 179.501 177.584 -0.126 0.000 1.181 167 A CA 1.249 53.240 52.037 -0.076 0.000 0.623 167 A CB -0.413 18.553 19.000 -0.056 0.000 0.818 167 A HN 0.302 nan 8.150 nan 0.000 0.443 168 N N 0.430 119.084 118.700 -0.077 0.000 2.244 168 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 168 N C 1.882 177.267 175.510 -0.208 0.000 1.016 168 N CA 1.335 54.315 53.050 -0.118 0.000 0.866 168 N CB -0.433 38.069 38.487 0.024 0.000 0.980 168 N HN 0.490 nan 8.380 nan 0.000 0.430 169 A N 1.586 124.327 122.820 -0.132 0.000 1.898 169 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 169 A C 2.400 179.644 177.584 -0.567 0.000 1.181 169 A CA 0.739 52.639 52.037 -0.228 0.000 0.620 169 A CB -0.674 18.346 19.000 0.034 0.000 0.819 169 A HN 0.149 nan 8.150 nan 0.000 0.442 170 L N -0.784 120.143 121.223 -0.493 0.000 2.046 170 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 170 L C 3.011 179.668 176.870 -0.356 0.000 1.077 170 L CA 1.165 55.708 54.840 -0.495 0.000 0.747 170 L CB -0.384 41.550 42.059 -0.209 0.000 0.896 170 L HN 0.436 nan 8.230 nan 0.000 0.432 171 A N -0.911 121.650 122.820 -0.433 0.000 2.066 171 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 171 A C 2.301 179.521 177.584 -0.606 0.000 1.157 171 A CA 0.838 52.555 52.037 -0.533 0.000 0.670 171 A CB -0.269 18.298 19.000 -0.722 0.000 0.804 171 A HN 0.205 nan 8.150 nan 0.000 0.453 172 R N -1.330 118.840 120.500 -0.550 0.000 2.073 172 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 172 R C 2.035 178.207 176.300 -0.214 0.000 1.120 172 R CA 1.655 57.579 56.100 -0.294 0.000 0.967 172 R CB -1.025 29.156 30.300 -0.198 0.000 0.862 172 R HN 0.797 nan 8.270 nan 0.000 0.436 173 Y N 0.852 120.838 120.300 -0.525 0.000 2.200 173 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 173 Y C 2.107 177.859 175.900 -0.247 0.000 1.137 173 Y CA 1.395 59.217 58.100 -0.465 0.000 1.163 173 Y CB -0.441 37.501 38.460 -0.863 0.000 0.988 173 Y HN 0.009 nan 8.280 nan 0.000 0.518 174 A N -0.040 122.384 122.820 -0.660 0.000 1.858 174 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 174 A C 2.527 179.907 177.584 -0.339 0.000 1.190 174 A CA 2.012 53.643 52.037 -0.677 0.000 0.617 174 A CB -1.597 17.171 19.000 -0.386 0.000 0.827 174 A HN 0.567 nan 8.150 nan 0.000 0.443 175 S N -0.570 115.009 115.700 -0.202 0.000 2.387 175 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 175 S C 1.874 176.435 174.600 -0.066 0.000 1.035 175 S CA 1.640 59.796 58.200 -0.074 0.000 1.014 175 S CB -0.554 62.653 63.200 0.012 0.000 0.836 175 S HN 0.463 nan 8.310 nan 0.000 0.466 176 I N 0.520 121.034 120.570 -0.093 0.000 2.202 176 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 176 I C 2.590 178.684 176.117 -0.038 0.000 1.091 176 I CA 0.917 62.196 61.300 -0.037 0.000 1.368 176 I CB -0.418 37.584 38.000 0.003 0.000 1.058 176 I HN 0.405 nan 8.210 nan 0.000 0.410 177 C N 0.338 119.570 119.300 -0.114 0.000 2.385 177 C HA -0.243 4.217 4.460 -0.000 0.000 0.275 177 C C 2.809 177.775 174.990 -0.040 0.000 1.207 177 C CA 1.129 60.099 59.018 -0.080 0.000 1.760 177 C CB -1.203 26.396 27.740 -0.235 0.000 2.051 177 C HN 0.519 nan 8.230 nan 0.000 0.467 178 Q N -0.382 119.382 119.800 -0.060 0.000 2.170 178 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 178 Q C 2.342 178.338 176.000 -0.007 0.000 0.976 178 Q CA 1.147 56.941 55.803 -0.015 0.000 0.858 178 Q CB -0.247 28.491 28.738 0.000 0.000 0.907 178 Q HN 0.696 nan 8.270 nan 0.000 0.433 179 Q N 0.177 119.972 119.800 -0.008 0.000 2.224 179 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 179 Q C 0.739 176.743 176.000 0.007 0.000 0.970 179 Q CA 0.801 56.604 55.803 -0.000 0.000 0.865 179 Q CB 0.049 28.791 28.738 0.006 0.000 0.922 179 Q HN 0.400 nan 8.270 nan 0.000 0.445 180 N N -0.370 118.339 118.700 0.016 0.000 2.321 180 N HA 0.119 4.859 4.740 -0.000 0.000 0.242 180 N C 0.393 175.923 175.510 0.033 0.000 1.141 180 N CA 0.568 53.634 53.050 0.027 0.000 0.864 180 N CB 1.149 39.661 38.487 0.042 0.000 1.100 180 N HN 0.283 nan 8.380 nan 0.000 0.510 181 G N 0.951 109.767 108.800 0.026 0.000 2.187 181 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 181 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 181 G C 0.173 175.106 174.900 0.054 0.000 1.000 181 G CA 0.398 45.519 45.100 0.035 0.000 0.718 181 G HN 0.308 nan 8.290 nan 0.000 0.519 182 L N -0.847 120.413 121.223 0.061 0.000 2.416 182 L HA 0.721 5.061 4.340 -0.000 0.000 0.262 182 L C 0.629 177.548 176.870 0.082 0.000 1.093 182 L CA -1.206 53.685 54.840 0.086 0.000 0.801 182 L CB 1.370 43.490 42.059 0.102 0.000 1.191 182 L HN -0.097 nan 8.230 nan 0.000 0.459 183 V N 1.898 121.893 119.914 0.136 0.000 2.417 183 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 183 V C -2.184 173.970 176.094 0.099 0.000 1.024 183 V CA -1.534 60.819 62.300 0.088 0.000 0.861 183 V CB 2.036 33.907 31.823 0.080 0.000 0.985 183 V HN 0.593 nan 8.190 nan 0.000 0.436 184 P HA 0.337 nan 4.420 nan 0.000 0.287 184 P C -0.445 176.884 177.300 0.049 0.000 1.307 184 P CA -0.140 62.916 63.100 -0.074 0.000 0.777 184 P CB 0.674 32.120 31.700 -0.424 0.000 0.883 185 I N 4.299 124.987 120.570 0.197 0.000 2.347 185 I HA 0.059 4.229 4.170 -0.000 0.000 0.294 185 I C 0.504 176.755 176.117 0.224 0.000 1.090 185 I CA -0.562 60.819 61.300 0.134 0.000 1.314 185 I CB 0.809 38.896 38.000 0.146 0.000 1.423 185 I HN 0.027 nan 8.210 nan 0.000 0.503 186 V N 7.374 127.363 119.914 0.126 0.000 2.415 186 V HA 0.036 4.156 4.120 -0.000 0.000 0.267 186 V C 0.581 176.722 176.094 0.079 0.000 1.042 186 V CA -0.007 62.371 62.300 0.131 0.000 1.000 186 V CB 0.692 32.498 31.823 -0.028 0.000 1.015 186 V HN 0.697 nan 8.190 nan 0.000 0.478 187 E N 8.541 128.812 120.200 0.118 0.000 2.346 187 E HA 0.335 4.685 4.350 -0.000 0.000 0.239 187 E C -2.608 174.021 176.600 0.047 0.000 0.943 187 E CA -1.949 54.484 56.400 0.055 0.000 0.751 187 E CB 1.658 31.393 29.700 0.058 0.000 1.241 187 E HN 0.453 nan 8.360 nan 0.000 0.423 188 P HA 0.183 nan 4.420 nan 0.000 0.238 188 P C -0.770 176.532 177.300 0.003 0.000 1.758 188 P CA -0.297 62.809 63.100 0.010 0.000 1.142 188 P CB 0.295 31.982 31.700 -0.022 0.000 1.722 189 E N 2.596 122.800 120.200 0.007 0.000 2.257 189 E HA 0.190 4.540 4.350 -0.000 0.000 0.278 189 E C -0.694 175.906 176.600 -0.001 0.000 1.049 189 E CA -0.565 55.838 56.400 0.005 0.000 0.876 189 E CB 0.708 30.408 29.700 0.001 0.000 1.035 189 E HN 0.084 nan 8.360 nan 0.000 0.419 190 V N 7.199 127.116 119.914 0.005 0.000 2.322 190 V HA 0.075 4.195 4.120 -0.000 0.000 0.258 190 V C 0.414 176.508 176.094 0.001 0.000 1.074 190 V CA -0.629 61.666 62.300 -0.008 0.000 0.909 190 V CB 0.334 32.148 31.823 -0.015 0.000 1.090 190 V HN 0.738 nan 8.190 nan 0.000 0.486 191 I N 9.248 129.813 120.570 -0.009 0.000 2.906 191 I HA 0.032 4.202 4.170 -0.000 0.000 0.302 191 I C -0.417 175.727 176.117 0.045 0.000 1.220 191 I CA -1.255 60.046 61.300 0.002 0.000 1.441 191 I CB 0.921 38.912 38.000 -0.014 0.000 1.336 191 I HN 0.466 nan 8.210 nan 0.000 0.565 192 P HA -0.015 nan 4.420 nan 0.000 0.245 192 P C -0.106 177.311 177.300 0.196 0.000 1.212 192 P CA -0.036 63.159 63.100 0.158 0.000 0.774 192 P CB 0.211 31.956 31.700 0.076 0.000 0.999 193 D N 0.943 121.410 120.400 0.111 0.000 2.478 193 D HA 0.340 4.980 4.640 -0.000 0.000 0.234 193 D C 1.416 177.843 176.300 0.211 0.000 1.154 193 D CA 1.780 55.844 54.000 0.106 0.000 0.874 193 D CB -0.034 40.790 40.800 0.040 0.000 1.198 193 D HN 0.259 nan 8.370 nan 0.000 0.455 194 G N 1.473 110.376 108.800 0.172 0.000 2.498 194 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.651 194 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.651 194 G C 0.207 175.159 174.900 0.086 0.000 1.284 194 G CA -0.226 44.983 45.100 0.183 0.000 0.950 194 G HN 0.432 nan 8.290 nan 0.000 0.511 195 D N -0.170 120.295 120.400 0.109 0.000 2.271 195 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 195 D C 1.521 177.798 176.300 -0.037 0.000 0.967 195 D CA 1.001 55.018 54.000 0.029 0.000 0.867 195 D CB -0.257 40.598 40.800 0.092 0.000 0.960 195 D HN 0.661 nan 8.370 nan 0.000 0.509 196 H N 0.599 119.707 119.070 0.064 0.000 3.044 196 H HA 0.046 4.602 4.556 -0.000 0.000 0.356 196 H C 0.191 175.576 175.328 0.094 0.000 1.134 196 H CA 0.256 56.366 56.048 0.103 0.000 1.387 196 H CB 0.184 29.948 29.762 0.004 0.000 1.325 196 H HN 0.073 nan 8.280 nan 0.000 0.609 197 D N 1.102 121.609 120.400 0.179 0.000 2.506 197 D HA 0.028 4.668 4.640 -0.000 0.000 0.272 197 D C 1.423 177.770 176.300 0.077 0.000 1.214 197 D CA -0.793 53.281 54.000 0.123 0.000 1.067 197 D CB 0.738 41.663 40.800 0.207 0.000 1.117 197 D HN 0.463 nan 8.370 nan 0.000 0.578 198 L N -0.006 121.146 121.223 -0.118 0.000 1.994 198 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 198 L C 2.287 179.172 176.870 0.027 0.000 1.071 198 L CA 2.493 57.210 54.840 -0.205 0.000 0.745 198 L CB -1.108 40.543 42.059 -0.680 0.000 0.892 198 L HN 0.694 nan 8.230 nan 0.000 0.431 199 E N -1.997 118.255 120.200 0.088 0.000 2.160 199 E HA -0.344 4.006 4.350 -0.000 0.000 0.195 199 E C 2.114 178.864 176.600 0.250 0.000 0.991 199 E CA 1.601 58.091 56.400 0.150 0.000 0.810 199 E CB -0.709 29.075 29.700 0.140 0.000 0.742 199 E HN 0.631 nan 8.360 nan 0.000 0.466 200 H N 0.635 119.788 119.070 0.139 0.000 2.389 200 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 200 H C 1.957 177.389 175.328 0.173 0.000 1.081 200 H CA 1.180 57.319 56.048 0.152 0.000 1.345 200 H CB -0.667 29.175 29.762 0.134 0.000 1.393 200 H HN 0.442 nan 8.280 nan 0.000 0.520 201 C N 0.567 120.012 119.300 0.242 0.000 2.440 201 C HA -0.062 4.398 4.460 -0.000 0.000 0.278 201 C C 2.787 177.848 174.990 0.119 0.000 1.295 201 C CA 1.360 60.445 59.018 0.111 0.000 1.738 201 C CB -1.090 26.744 27.740 0.155 0.000 1.987 201 C HN 0.718 nan 8.230 nan 0.000 0.492 202 Q N -1.162 118.720 119.800 0.137 0.000 2.112 202 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 202 Q C 2.040 178.087 176.000 0.078 0.000 0.987 202 Q CA 2.416 58.282 55.803 0.104 0.000 0.858 202 Q CB -0.537 28.266 28.738 0.109 0.000 0.905 202 Q HN 0.875 nan 8.270 nan 0.000 0.420 203 Y N 0.055 120.411 120.300 0.094 0.000 2.097 203 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 203 Y C 2.018 177.965 175.900 0.078 0.000 1.152 203 Y CA 1.922 60.078 58.100 0.093 0.000 1.136 203 Y CB -0.308 38.230 38.460 0.131 0.000 0.975 203 Y HN -0.040 nan 8.280 nan 0.000 0.498 204 V N -0.622 119.423 119.914 0.218 0.000 2.548 204 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 204 V C 2.177 178.268 176.094 -0.005 0.000 1.055 204 V CA 2.215 64.590 62.300 0.126 0.000 1.065 204 V CB -0.820 31.079 31.823 0.127 0.000 0.681 204 V HN 0.500 nan 8.190 nan 0.000 0.462 205 T N -0.076 114.478 114.554 0.000 0.000 2.777 205 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 205 T C 1.737 176.417 174.700 -0.034 0.000 1.040 205 T CA 1.524 63.622 62.100 -0.004 0.000 1.141 205 T CB -0.192 68.691 68.868 0.025 0.000 0.868 205 T HN 0.608 nan 8.240 nan 0.000 0.444 206 E N 0.918 121.066 120.200 -0.086 0.000 2.204 206 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 206 E C 2.172 178.704 176.600 -0.113 0.000 0.989 206 E CA 0.729 57.071 56.400 -0.096 0.000 0.824 206 E CB -0.067 29.549 29.700 -0.140 0.000 0.756 206 E HN 0.471 nan 8.360 nan 0.000 0.477 207 K N 1.245 121.544 120.400 -0.168 0.000 2.062 207 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 207 K C 2.037 178.615 176.600 -0.037 0.000 1.051 207 K CA 1.028 57.247 56.287 -0.112 0.000 0.941 207 K CB 0.057 32.477 32.500 -0.133 0.000 0.719 207 K HN -0.061 nan 8.250 nan 0.000 0.440 208 V N 2.121 122.020 119.914 -0.026 0.000 2.295 208 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 208 V C 2.305 178.399 176.094 -0.001 0.000 1.049 208 V CA 1.704 63.998 62.300 -0.009 0.000 1.024 208 V CB -0.461 31.357 31.823 -0.008 0.000 0.648 208 V HN 0.325 nan 8.190 nan 0.000 0.447 209 L N 0.241 121.477 121.223 0.021 0.000 2.362 209 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 209 L C 2.569 179.527 176.870 0.148 0.000 1.134 209 L CA 1.131 56.029 54.840 0.097 0.000 0.807 209 L CB -0.790 41.356 42.059 0.146 0.000 0.927 209 L HN 0.338 nan 8.230 nan 0.000 0.447 210 A N 0.164 123.022 122.820 0.064 0.000 1.970 210 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 210 A C 2.561 180.185 177.584 0.067 0.000 1.170 210 A CA 1.281 53.360 52.037 0.070 0.000 0.645 210 A CB -0.382 18.628 19.000 0.017 0.000 0.816 210 A HN 0.346 nan 8.150 nan 0.000 0.447 211 A N -0.435 122.402 122.820 0.028 0.000 1.854 211 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 211 A C 2.179 179.746 177.584 -0.030 0.000 1.192 211 A CA 1.540 53.581 52.037 0.006 0.000 0.611 211 A CB -1.060 17.938 19.000 -0.004 0.000 0.832 211 A HN 0.324 nan 8.150 nan 0.000 0.442 212 V N -1.094 118.773 119.914 -0.077 0.000 2.250 212 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 212 V C 2.438 178.340 176.094 -0.319 0.000 1.060 212 V CA 2.462 64.629 62.300 -0.221 0.000 1.030 212 V CB -1.009 30.632 31.823 -0.302 0.000 0.643 212 V HN 0.681 nan 8.190 nan 0.000 0.445 213 Y N 0.222 120.504 120.300 -0.029 0.000 2.293 213 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 213 Y C 2.395 178.286 175.900 -0.014 0.000 1.137 213 Y CA 1.911 59.996 58.100 -0.025 0.000 1.202 213 Y CB -0.351 38.095 38.460 -0.022 0.000 0.990 213 Y HN 0.237 nan 8.280 nan 0.000 0.537 214 K N 0.579 121.034 120.400 0.090 0.000 2.167 214 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 214 K C 2.013 178.635 176.600 0.037 0.000 1.052 214 K CA 1.172 57.498 56.287 0.065 0.000 0.956 214 K CB -0.391 32.138 32.500 0.047 0.000 0.735 214 K HN 0.110 nan 8.250 nan 0.000 0.451 215 A N 0.515 123.342 122.820 0.013 0.000 1.930 215 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 215 A C 1.969 179.586 177.584 0.055 0.000 1.175 215 A CA 1.200 53.263 52.037 0.043 0.000 0.627 215 A CB -0.568 18.417 19.000 -0.025 0.000 0.815 215 A HN 0.281 nan 8.150 nan 0.000 0.443 216 L N 0.270 121.468 121.223 -0.043 0.000 2.017 216 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 216 L C 2.206 179.098 176.870 0.036 0.000 1.073 216 L CA 2.162 56.978 54.840 -0.040 0.000 0.745 216 L CB -1.013 40.994 42.059 -0.086 0.000 0.894 216 L HN 0.584 nan 8.230 nan 0.000 0.432 217 N N -0.486 118.246 118.700 0.054 0.000 2.036 217 N HA -0.243 4.497 4.740 -0.000 0.000 0.195 217 N C 1.536 177.019 175.510 -0.046 0.000 1.037 217 N CA 1.776 54.853 53.050 0.044 0.000 0.855 217 N CB -0.078 38.439 38.487 0.049 0.000 1.033 217 N HN 0.263 nan 8.380 nan 0.000 0.423 218 D N -0.777 119.582 120.400 -0.069 0.000 2.133 218 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 218 D C 1.005 177.019 176.300 -0.477 0.000 0.997 218 D CA 1.147 55.024 54.000 -0.205 0.000 0.840 218 D CB -0.320 40.435 40.800 -0.075 0.000 0.947 218 D HN 0.533 nan 8.370 nan 0.000 0.452 219 H N -0.912 117.974 119.070 -0.307 0.000 2.536 219 H HA 0.072 4.628 4.556 -0.000 0.000 0.276 219 H C -0.134 175.069 175.328 -0.208 0.000 1.019 219 H CA 0.182 56.055 56.048 -0.292 0.000 1.159 219 H CB -0.093 29.587 29.762 -0.137 0.000 1.373 219 H HN 0.405 nan 8.280 nan 0.000 0.584 220 H N -1.649 117.482 119.070 0.100 0.000 2.791 220 H HA -0.129 4.427 4.556 -0.000 0.000 0.302 220 H C -0.058 175.321 175.328 0.085 0.000 1.198 220 H CA 0.021 56.114 56.048 0.075 0.000 1.145 220 H CB -2.048 27.746 29.762 0.054 0.000 1.385 220 H HN 0.041 nan 8.280 nan 0.000 0.409 221 V N 0.838 120.845 119.914 0.156 0.000 2.637 221 V HA -0.074 4.046 4.120 -0.000 0.000 0.296 221 V C 0.584 176.786 176.094 0.179 0.000 1.046 221 V CA 0.031 62.405 62.300 0.124 0.000 1.066 221 V CB 0.239 32.084 31.823 0.036 0.000 0.968 221 V HN 0.375 nan 8.190 nan 0.000 0.483 222 Y N 5.444 125.763 120.300 0.031 0.000 2.600 222 Y HA 0.288 4.838 4.550 -0.000 0.000 0.351 222 Y C 0.934 176.851 175.900 0.028 0.000 1.042 222 Y CA -0.432 57.687 58.100 0.030 0.000 1.333 222 Y CB 0.163 38.634 38.460 0.018 0.000 1.172 222 Y HN 0.622 nan 8.280 nan 0.000 0.517 223 L N 3.054 124.196 121.223 -0.135 0.000 2.043 223 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 223 L C 1.655 178.349 176.870 -0.293 0.000 1.075 223 L CA 1.692 56.451 54.840 -0.134 0.000 0.752 223 L CB -0.173 41.850 42.059 -0.060 0.000 0.891 223 L HN 0.557 nan 8.230 nan 0.000 0.432 224 E N -0.072 119.748 120.200 -0.634 0.000 2.331 224 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 224 E C 1.370 177.735 176.600 -0.393 0.000 1.008 224 E CA 1.026 57.079 56.400 -0.578 0.000 0.843 224 E CB -0.218 28.991 29.700 -0.819 0.000 0.761 224 E HN 0.446 nan 8.360 nan 0.000 0.507 225 G N -0.319 108.288 108.800 -0.322 0.000 4.433 225 G HA2 0.255 4.215 3.960 -0.000 0.000 0.304 225 G HA3 0.255 4.215 3.960 -0.000 0.000 0.304 225 G C -0.216 174.692 174.900 0.013 0.000 1.254 225 G CA -0.259 44.855 45.100 0.023 0.000 0.999 225 G HN -0.007 nan 8.290 nan 0.000 0.576 226 T N -0.269 114.257 114.554 -0.047 0.000 2.778 226 T HA 0.732 5.082 4.350 -0.000 0.000 0.293 226 T C -1.198 173.467 174.700 -0.059 0.000 1.144 226 T CA -0.392 61.685 62.100 -0.039 0.000 1.010 226 T CB 1.953 70.806 68.868 -0.024 0.000 1.325 226 T HN 0.022 nan 8.240 nan 0.000 0.515 227 L N 1.076 122.263 121.223 -0.061 0.000 2.540 227 L HA 0.692 5.032 4.340 -0.000 0.000 0.256 227 L C -1.766 175.048 176.870 -0.093 0.000 1.001 227 L CA -0.985 53.792 54.840 -0.105 0.000 0.843 227 L CB 2.475 44.436 42.059 -0.163 0.000 1.436 227 L HN 0.448 nan 8.230 nan 0.000 0.410 228 L N 2.077 123.210 121.223 -0.149 0.000 2.341 228 L HA 0.607 4.947 4.340 -0.000 0.000 0.267 228 L C -0.941 175.807 176.870 -0.204 0.000 1.009 228 L CA -0.168 54.591 54.840 -0.136 0.000 0.819 228 L CB 1.777 43.747 42.059 -0.149 0.000 1.323 228 L HN 0.578 nan 8.230 nan 0.000 0.425 229 K N 4.641 124.950 120.400 -0.151 0.000 2.803 229 K HA 0.533 4.853 4.320 -0.000 0.000 0.229 229 K C -2.988 173.553 176.600 -0.099 0.000 1.084 229 K CA -1.175 55.019 56.287 -0.155 0.000 1.063 229 K CB 1.413 33.876 32.500 -0.062 0.000 1.254 229 K HN 0.350 nan 8.250 nan 0.000 0.551 230 P HA 0.265 nan 4.420 nan 0.000 0.285 230 P C -1.247 176.069 177.300 0.027 0.000 1.285 230 P CA -0.714 62.342 63.100 -0.074 0.000 0.854 230 P CB 0.798 32.425 31.700 -0.123 0.000 1.180 231 N N -0.206 118.538 118.700 0.074 0.000 2.445 231 N HA 0.320 5.060 4.740 -0.000 0.000 0.264 231 N C 0.141 175.794 175.510 0.239 0.000 1.227 231 N CA -0.561 52.573 53.050 0.140 0.000 0.963 231 N CB 0.080 38.618 38.487 0.084 0.000 1.188 231 N HN 0.284 nan 8.380 nan 0.000 0.491 232 M N 0.237 119.991 119.600 0.256 0.000 2.247 232 M HA 0.186 4.666 4.480 -0.000 0.000 0.326 232 M C -0.526 175.839 176.300 0.108 0.000 1.134 232 M CA -0.931 54.496 55.300 0.211 0.000 1.136 232 M CB 1.171 33.798 32.600 0.044 0.000 1.454 232 M HN 0.289 nan 8.290 nan 0.000 0.467 233 V N 2.121 122.081 119.914 0.076 0.000 2.387 233 V HA 0.266 4.386 4.120 -0.000 0.000 0.260 233 V C 0.327 176.412 176.094 -0.015 0.000 1.054 233 V CA -0.048 62.279 62.300 0.044 0.000 0.967 233 V CB 0.049 31.900 31.823 0.047 0.000 1.036 233 V HN 0.980 nan 8.190 nan 0.000 0.481 234 T N 2.625 117.166 114.554 -0.021 0.000 2.896 234 T HA 0.817 5.167 4.350 -0.000 0.000 0.297 234 T C -0.071 174.562 174.700 -0.111 0.000 1.108 234 T CA -0.211 61.829 62.100 -0.099 0.000 1.004 234 T CB 1.879 70.716 68.868 -0.051 0.000 1.159 234 T HN 0.861 nan 8.240 nan 0.000 0.499 235 A N 1.010 123.680 122.820 -0.250 0.000 2.475 235 A HA 0.611 4.931 4.320 -0.000 0.000 0.239 235 A C 1.098 178.505 177.584 -0.296 0.000 1.087 235 A CA 0.082 51.979 52.037 -0.233 0.000 0.779 235 A CB -0.871 18.049 19.000 -0.135 0.000 1.036 235 A HN 1.487 nan 8.150 nan 0.000 0.506 236 G N -1.780 106.555 108.800 -0.775 0.000 2.606 236 G HA2 0.305 4.265 3.960 -0.000 0.000 0.252 236 G HA3 0.305 4.265 3.960 -0.000 0.000 0.252 236 G C 0.637 175.418 174.900 -0.197 0.000 1.206 236 G CA 0.401 45.055 45.100 -0.744 0.000 0.861 236 G HN 0.970 nan 8.290 nan 0.000 0.561 237 H N 1.107 120.094 119.070 -0.138 0.000 2.390 237 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 237 H C 2.522 177.820 175.328 -0.049 0.000 1.106 237 H CA 2.425 58.436 56.048 -0.061 0.000 1.297 237 H CB 0.116 29.863 29.762 -0.025 0.000 1.375 237 H HN 0.447 nan 8.280 nan 0.000 0.509 238 A N -0.876 121.911 122.820 -0.055 0.000 2.238 238 A HA 0.120 4.440 4.320 -0.000 0.000 0.210 238 A C 1.061 178.602 177.584 -0.071 0.000 1.179 238 A CA 0.276 52.270 52.037 -0.071 0.000 0.827 238 A CB -0.751 18.251 19.000 0.003 0.000 0.856 238 A HN 0.482 nan 8.150 nan 0.000 0.488 239 C N 1.646 120.890 119.300 -0.092 0.000 2.642 239 C HA 0.323 4.783 4.460 -0.000 0.000 0.420 239 C C 2.204 177.183 174.990 -0.019 0.000 1.349 239 C CA 0.819 59.809 59.018 -0.045 0.000 1.821 239 C CB -0.162 27.558 27.740 -0.032 0.000 2.637 239 C HN 0.642 nan 8.230 nan 0.000 0.605 240 T N 2.136 116.688 114.554 -0.004 0.000 3.057 240 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 240 T C 0.587 175.275 174.700 -0.020 0.000 1.094 240 T CA 0.216 62.305 62.100 -0.018 0.000 1.088 240 T CB -0.120 68.735 68.868 -0.022 0.000 0.934 240 T HN 0.817 nan 8.240 nan 0.000 0.497 241 K N 1.835 122.232 120.400 -0.006 0.000 2.336 241 K HA 0.279 4.599 4.320 -0.000 0.000 0.262 241 K C 0.008 176.522 176.600 -0.143 0.000 0.992 241 K CA -0.138 56.078 56.287 -0.118 0.000 0.927 241 K CB 0.394 32.759 32.500 -0.225 0.000 0.956 241 K HN 0.118 nan 8.250 nan 0.000 0.495 242 K N 1.856 122.089 120.400 -0.278 0.000 2.203 242 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 242 K C -0.821 175.541 176.600 -0.396 0.000 0.944 242 K CA -0.660 55.532 56.287 -0.158 0.000 0.829 242 K CB 1.241 33.693 32.500 -0.080 0.000 1.125 242 K HN 0.448 nan 8.250 nan 0.000 0.430 243 Y N -0.854 119.446 120.300 -0.000 0.000 2.698 243 Y HA 0.355 4.905 4.550 -0.000 0.000 0.332 243 Y C 0.447 176.354 175.900 0.012 0.000 1.119 243 Y CA -0.751 57.355 58.100 0.009 0.000 1.109 243 Y CB 2.305 40.772 38.460 0.012 0.000 1.308 243 Y HN 0.406 nan 8.280 nan 0.000 0.499 244 T N 1.702 116.374 114.554 0.197 0.000 2.888 244 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 244 T C -2.018 172.745 174.700 0.105 0.000 1.017 244 T CA -2.147 60.024 62.100 0.118 0.000 1.022 244 T CB 1.381 70.301 68.868 0.087 0.000 1.013 244 T HN 0.289 nan 8.240 nan 0.000 0.465 245 P HA -0.191 nan 4.420 nan 0.000 0.222 245 P C 1.002 178.326 177.300 0.041 0.000 1.159 245 P CA 1.509 64.639 63.100 0.050 0.000 0.920 245 P CB 0.238 31.975 31.700 0.062 0.000 0.793 246 E N -0.988 119.245 120.200 0.055 0.000 2.110 246 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 246 E C 2.160 178.792 176.600 0.054 0.000 0.988 246 E CA 1.146 57.575 56.400 0.048 0.000 0.804 246 E CB -0.727 29.004 29.700 0.051 0.000 0.745 246 E HN 0.424 nan 8.360 nan 0.000 0.458 247 Q N -0.140 119.710 119.800 0.083 0.000 2.046 247 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 247 Q C 2.240 178.274 176.000 0.056 0.000 0.975 247 Q CA 1.367 57.235 55.803 0.107 0.000 0.836 247 Q CB -0.082 28.786 28.738 0.216 0.000 0.896 247 Q HN 0.151 nan 8.270 nan 0.000 0.428 248 V N 1.083 121.017 119.914 0.034 0.000 2.343 248 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 248 V C 2.261 178.343 176.094 -0.020 0.000 1.051 248 V CA 1.832 64.120 62.300 -0.020 0.000 1.036 248 V CB -1.036 30.770 31.823 -0.029 0.000 0.654 248 V HN 0.423 nan 8.190 nan 0.000 0.451 249 A N -0.548 122.264 122.820 -0.014 0.000 1.865 249 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 249 A C 2.182 179.772 177.584 0.011 0.000 1.191 249 A CA 2.554 54.577 52.037 -0.023 0.000 0.623 249 A CB -0.638 18.351 19.000 -0.019 0.000 0.826 249 A HN 0.444 nan 8.150 nan 0.000 0.444 250 M N 0.300 119.916 119.600 0.027 0.000 2.082 250 M HA -0.151 4.329 4.480 -0.000 0.000 0.258 250 M C 2.191 178.524 176.300 0.055 0.000 1.069 250 M CA 1.784 57.107 55.300 0.038 0.000 1.102 250 M CB -0.902 31.726 32.600 0.047 0.000 1.336 250 M HN 0.428 nan 8.290 nan 0.000 0.404 251 A N -1.698 121.150 122.820 0.048 0.000 1.940 251 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 251 A C 2.223 179.852 177.584 0.075 0.000 1.176 251 A CA 2.399 54.468 52.037 0.054 0.000 0.631 251 A CB -1.289 17.719 19.000 0.013 0.000 0.814 251 A HN 0.580 nan 8.150 nan 0.000 0.446 252 T N -0.899 113.694 114.554 0.066 0.000 2.770 252 T HA -0.045 4.305 4.350 -0.000 0.000 0.258 252 T C 1.842 176.639 174.700 0.161 0.000 1.039 252 T CA 1.474 63.638 62.100 0.107 0.000 1.143 252 T CB -0.277 68.622 68.868 0.053 0.000 0.866 252 T HN 0.128 nan 8.240 nan 0.000 0.428 253 V N 1.630 121.632 119.914 0.147 0.000 2.719 253 V HA -0.112 4.008 4.120 -0.000 0.000 0.252 253 V C 2.701 178.937 176.094 0.238 0.000 1.065 253 V CA 1.561 63.988 62.300 0.211 0.000 1.086 253 V CB -0.949 30.960 31.823 0.142 0.000 0.700 253 V HN 0.529 nan 8.190 nan 0.000 0.467 254 T N 0.732 115.397 114.554 0.185 0.000 2.674 254 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 254 T C 2.145 177.064 174.700 0.366 0.000 1.039 254 T CA 1.752 64.049 62.100 0.328 0.000 1.150 254 T CB -0.442 68.546 68.868 0.201 0.000 0.864 254 T HN 0.563 nan 8.240 nan 0.000 0.427 255 A N 1.274 124.215 122.820 0.202 0.000 1.892 255 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 255 A C 2.322 179.988 177.584 0.136 0.000 1.188 255 A CA 1.502 53.616 52.037 0.129 0.000 0.631 255 A CB -0.946 18.111 19.000 0.096 0.000 0.822 255 A HN 0.499 nan 8.150 nan 0.000 0.447 256 L N -0.576 120.758 121.223 0.184 0.000 2.056 256 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 256 L C 2.671 179.738 176.870 0.328 0.000 1.078 256 L CA 1.410 56.326 54.840 0.127 0.000 0.749 256 L CB -0.871 41.177 42.059 -0.019 0.000 0.901 256 L HN 0.753 nan 8.230 nan 0.000 0.433 257 H N 0.755 120.014 119.070 0.315 0.000 2.546 257 H HA -0.014 4.542 4.556 -0.000 0.000 0.277 257 H C 1.538 176.961 175.328 0.158 0.000 1.004 257 H CA 0.593 56.836 56.048 0.326 0.000 1.231 257 H CB -0.091 29.793 29.762 0.204 0.000 1.382 257 H HN 0.370 nan 8.280 nan 0.000 0.580 258 R N 0.828 121.279 120.500 -0.082 0.000 2.300 258 R HA 0.079 4.419 4.340 -0.000 0.000 0.199 258 R C 1.099 177.357 176.300 -0.071 0.000 0.920 258 R CA 1.029 57.006 56.100 -0.205 0.000 1.046 258 R CB 0.179 30.365 30.300 -0.190 0.000 0.984 258 R HN 0.538 nan 8.270 nan 0.000 0.493 259 T N -3.574 110.974 114.554 -0.010 0.000 3.010 259 T HA 0.168 4.518 4.350 -0.000 0.000 0.253 259 T C 0.581 175.204 174.700 -0.129 0.000 0.939 259 T CA -0.207 61.876 62.100 -0.029 0.000 0.910 259 T CB 0.208 69.083 68.868 0.011 0.000 1.226 259 T HN -0.126 nan 8.240 nan 0.000 0.508 260 V N 4.843 124.679 119.914 -0.130 0.000 2.368 260 V HA 0.424 4.544 4.120 -0.000 0.000 0.266 260 V C -2.431 173.590 176.094 -0.122 0.000 1.045 260 V CA -2.092 59.956 62.300 -0.419 0.000 0.899 260 V CB 0.684 32.229 31.823 -0.463 0.000 1.006 260 V HN 0.273 nan 8.190 nan 0.000 0.470 261 P HA 0.090 nan 4.420 nan 0.000 0.268 261 P C 0.677 178.083 177.300 0.178 0.000 1.208 261 P CA -0.032 63.032 63.100 -0.060 0.000 0.777 261 P CB 0.815 32.434 31.700 -0.134 0.000 0.875 262 A N 2.660 125.529 122.820 0.082 0.000 2.067 262 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 262 A C 2.056 179.666 177.584 0.044 0.000 1.158 262 A CA 1.621 53.652 52.037 -0.010 0.000 0.661 262 A CB -1.371 17.529 19.000 -0.168 0.000 0.801 262 A HN 0.559 nan 8.150 nan 0.000 0.452 263 A N -0.509 122.318 122.820 0.010 0.000 2.121 263 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 263 A C 0.988 178.563 177.584 -0.016 0.000 1.154 263 A CA 0.687 52.706 52.037 -0.030 0.000 0.679 263 A CB -0.536 18.418 19.000 -0.077 0.000 0.795 263 A HN 0.269 nan 8.150 nan 0.000 0.458 264 V N 2.173 122.120 119.914 0.056 0.000 2.470 264 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 264 V C -1.004 175.146 176.094 0.094 0.000 1.040 264 V CA -0.805 61.511 62.300 0.025 0.000 1.008 264 V CB 1.181 32.989 31.823 -0.025 0.000 0.990 264 V HN 0.345 nan 8.190 nan 0.000 0.477 265 P HA 0.028 nan 4.420 nan 0.000 0.219 265 P C 0.592 177.930 177.300 0.062 0.000 1.150 265 P CA 1.034 64.158 63.100 0.039 0.000 0.814 265 P CB 0.471 32.157 31.700 -0.023 0.000 0.787 266 G N -0.183 108.608 108.800 -0.015 0.000 2.718 266 G HA2 0.542 4.502 3.960 -0.000 0.000 0.295 266 G HA3 0.542 4.502 3.960 -0.000 0.000 0.295 266 G C -1.897 172.890 174.900 -0.187 0.000 1.421 266 G CA -0.503 44.562 45.100 -0.057 0.000 0.902 266 G HN 0.104 nan 8.290 nan 0.000 0.501 267 I N -0.387 120.037 120.570 -0.244 0.000 2.448 267 I HA 0.570 4.740 4.170 -0.000 0.000 0.281 267 I C -0.822 174.994 176.117 -0.501 0.000 1.027 267 I CA -1.026 60.002 61.300 -0.453 0.000 1.111 267 I CB 1.184 38.779 38.000 -0.675 0.000 1.236 267 I HN 0.347 nan 8.210 nan 0.000 0.452 268 C N 7.494 126.549 119.300 -0.409 0.000 2.200 268 C HA 0.499 4.959 4.460 -0.000 0.000 0.328 268 C C 0.226 175.062 174.990 -0.257 0.000 1.148 268 C CA -0.466 58.371 59.018 -0.302 0.000 1.624 268 C CB -1.443 26.135 27.740 -0.270 0.000 2.167 268 C HN 0.635 nan 8.230 nan 0.000 0.484 269 F N 3.437 123.400 119.950 0.022 0.000 2.595 269 F HA 0.244 4.771 4.527 -0.000 0.000 0.359 269 F C 0.920 176.887 175.800 0.278 0.000 1.147 269 F CA -0.133 57.952 58.000 0.142 0.000 1.341 269 F CB 0.253 39.382 39.000 0.215 0.000 1.104 269 F HN 0.460 nan 8.300 nan 0.000 0.603 270 L N 0.302 121.728 121.223 0.338 0.000 2.448 270 L HA 0.661 5.001 4.340 -0.000 0.000 0.258 270 L C 0.674 177.671 176.870 0.212 0.000 1.104 270 L CA -0.248 54.752 54.840 0.268 0.000 0.800 270 L CB 1.008 43.144 42.059 0.128 0.000 1.241 270 L HN 0.630 nan 8.230 nan 0.000 0.472 271 S N -2.555 113.150 115.700 0.007 0.000 2.648 271 S HA 0.251 4.721 4.470 -0.000 0.000 0.270 271 S C 1.102 175.634 174.600 -0.113 0.000 1.080 271 S CA 0.162 58.264 58.200 -0.163 0.000 1.159 271 S CB -0.448 62.355 63.200 -0.662 0.000 1.091 271 S HN 1.278 nan 8.310 nan 0.000 0.605 272 G N 1.478 110.234 108.800 -0.073 0.000 2.629 272 G HA2 0.256 4.216 3.960 -0.000 0.000 0.334 272 G HA3 0.256 4.216 3.960 -0.000 0.000 0.334 272 G C 1.206 176.060 174.900 -0.077 0.000 0.169 272 G CA 0.473 45.535 45.100 -0.064 0.000 1.174 272 G HN 1.794 nan 8.290 nan 0.000 0.506 273 G N 2.095 110.842 108.800 -0.088 0.000 2.308 273 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 273 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 273 G C 0.769 175.639 174.900 -0.050 0.000 1.032 273 G CA 0.389 45.443 45.100 -0.076 0.000 0.623 273 G HN 0.940 nan 8.290 nan 0.000 0.506 274 M N 2.744 122.305 119.600 -0.066 0.000 2.250 274 M HA 0.362 4.842 4.480 -0.000 0.000 0.337 274 M C 1.529 177.783 176.300 -0.076 0.000 1.161 274 M CA 0.627 55.891 55.300 -0.060 0.000 1.088 274 M CB 0.666 33.212 32.600 -0.091 0.000 1.639 274 M HN 0.681 nan 8.290 nan 0.000 0.447 275 S N 1.947 117.622 115.700 -0.042 0.000 2.569 275 S HA 0.004 4.474 4.470 -0.000 0.000 0.274 275 S C 0.744 175.302 174.600 -0.070 0.000 1.353 275 S CA -0.362 57.815 58.200 -0.038 0.000 1.023 275 S CB 0.551 63.744 63.200 -0.012 0.000 0.876 275 S HN 0.762 nan 8.310 nan 0.000 0.540 276 E N 0.652 120.819 120.200 -0.055 0.000 2.077 276 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 276 E C 1.846 178.404 176.600 -0.070 0.000 0.989 276 E CA 1.311 57.669 56.400 -0.070 0.000 0.800 276 E CB -0.220 29.463 29.700 -0.029 0.000 0.746 276 E HN 0.815 nan 8.360 nan 0.000 0.452 277 E N 1.524 121.702 120.200 -0.036 0.000 2.038 277 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 277 E C 1.695 178.269 176.600 -0.043 0.000 1.000 277 E CA 1.644 58.029 56.400 -0.026 0.000 0.803 277 E CB -0.134 29.581 29.700 0.025 0.000 0.750 277 E HN 0.162 nan 8.360 nan 0.000 0.448 278 D N -0.074 120.310 120.400 -0.028 0.000 2.092 278 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 278 D C 1.852 178.120 176.300 -0.054 0.000 0.994 278 D CA 1.691 55.675 54.000 -0.027 0.000 0.828 278 D CB -0.638 40.154 40.800 -0.013 0.000 0.963 278 D HN 0.317 nan 8.370 nan 0.000 0.450 279 A N 0.515 123.285 122.820 -0.083 0.000 1.958 279 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 279 A C 2.368 179.961 177.584 0.015 0.000 1.178 279 A CA 2.481 54.473 52.037 -0.076 0.000 0.642 279 A CB -0.908 17.903 19.000 -0.316 0.000 0.816 279 A HN 0.285 nan 8.150 nan 0.000 0.453 280 T N -0.200 114.301 114.554 -0.088 0.000 2.851 280 T HA 0.071 4.421 4.350 -0.000 0.000 0.262 280 T C 1.811 176.353 174.700 -0.263 0.000 1.043 280 T CA 1.154 63.105 62.100 -0.249 0.000 1.140 280 T CB -0.239 68.333 68.868 -0.492 0.000 0.872 280 T HN 0.368 nan 8.240 nan 0.000 0.446 281 L N 1.169 122.302 121.223 -0.149 0.000 2.044 281 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 281 L C 2.581 179.431 176.870 -0.033 0.000 1.075 281 L CA 0.880 55.688 54.840 -0.052 0.000 0.747 281 L CB -0.641 41.422 42.059 0.007 0.000 0.903 281 L HN 0.192 nan 8.230 nan 0.000 0.435 282 N N 0.531 119.205 118.700 -0.044 0.000 2.036 282 N HA -0.241 4.499 4.740 -0.000 0.000 0.195 282 N C 1.783 177.226 175.510 -0.110 0.000 1.037 282 N CA 1.359 54.368 53.050 -0.069 0.000 0.855 282 N CB -0.691 37.742 38.487 -0.089 0.000 1.033 282 N HN 0.146 nan 8.380 nan 0.000 0.423 283 L N 1.621 122.783 121.223 -0.101 0.000 2.129 283 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 283 L C 1.806 178.644 176.870 -0.052 0.000 1.087 283 L CA 1.687 56.465 54.840 -0.104 0.000 0.757 283 L CB -0.967 41.097 42.059 0.010 0.000 0.896 283 L HN 0.167 nan 8.230 nan 0.000 0.434 284 N N -0.391 118.286 118.700 -0.038 0.000 2.080 284 N HA -0.130 4.610 4.740 -0.000 0.000 0.189 284 N C 1.875 177.403 175.510 0.029 0.000 1.036 284 N CA 1.721 54.785 53.050 0.023 0.000 0.846 284 N CB -0.349 38.185 38.487 0.079 0.000 1.015 284 N HN 0.422 nan 8.380 nan 0.000 0.423 285 A N 1.008 123.837 122.820 0.016 0.000 1.892 285 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 285 A C 2.359 179.944 177.584 0.002 0.000 1.188 285 A CA 1.513 53.561 52.037 0.019 0.000 0.631 285 A CB -1.086 17.922 19.000 0.013 0.000 0.822 285 A HN 0.454 nan 8.150 nan 0.000 0.447 286 I N -0.320 120.225 120.570 -0.043 0.000 2.113 286 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 286 I C 2.104 178.235 176.117 0.023 0.000 1.064 286 I CA 2.143 63.410 61.300 -0.056 0.000 1.320 286 I CB -0.567 37.305 38.000 -0.213 0.000 1.028 286 I HN 0.425 nan 8.210 nan 0.000 0.406 287 N N 0.170 118.892 118.700 0.037 0.000 2.459 287 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 287 N C 1.354 176.894 175.510 0.051 0.000 1.046 287 N CA 0.645 53.735 53.050 0.067 0.000 0.904 287 N CB 0.078 38.608 38.487 0.072 0.000 0.964 287 N HN 0.315 nan 8.380 nan 0.000 0.444 288 L N -0.647 120.599 121.223 0.039 0.000 2.607 288 L HA 0.238 4.578 4.340 -0.000 0.000 0.228 288 L C 0.353 177.237 176.870 0.024 0.000 1.123 288 L CA -0.528 54.331 54.840 0.033 0.000 0.890 288 L CB 0.094 42.175 42.059 0.036 0.000 1.103 288 L HN 0.169 nan 8.230 nan 0.000 0.468 289 C N 3.066 122.380 119.300 0.024 0.000 2.611 289 C HA 0.106 4.566 4.460 -0.000 0.000 0.416 289 C C -1.111 173.878 174.990 -0.001 0.000 1.366 289 C CA -0.984 58.042 59.018 0.014 0.000 1.761 289 C CB 0.177 27.927 27.740 0.017 0.000 2.619 289 C HN 0.166 nan 8.230 nan 0.000 0.606 290 P HA 0.179 nan 4.420 nan 0.000 0.237 290 P C -0.473 176.794 177.300 -0.055 0.000 1.723 290 P CA 0.192 63.278 63.100 -0.023 0.000 0.882 290 P CB -0.295 31.398 31.700 -0.012 0.000 1.810 291 L N 1.172 122.342 121.223 -0.087 0.000 2.286 291 L HA 0.638 4.978 4.340 -0.000 0.000 0.265 291 L C -2.290 174.481 176.870 -0.166 0.000 1.012 291 L CA -2.819 51.910 54.840 -0.184 0.000 0.818 291 L CB 1.020 42.894 42.059 -0.309 0.000 1.337 291 L HN -0.182 nan 8.230 nan 0.000 0.438 292 P HA 0.173 nan 4.420 nan 0.000 0.264 292 P C -1.226 175.920 177.300 -0.257 0.000 1.193 292 P CA 0.158 63.157 63.100 -0.170 0.000 0.763 292 P CB 0.215 31.859 31.700 -0.093 0.000 0.810 293 K N 4.258 124.451 120.400 -0.345 0.000 2.895 293 K HA 0.172 4.492 4.320 -0.000 0.000 0.191 293 K C -1.837 174.346 176.600 -0.695 0.000 1.117 293 K CA -1.088 54.898 56.287 -0.503 0.000 0.988 293 K CB 1.467 33.925 32.500 -0.071 0.000 1.181 293 K HN 0.338 nan 8.250 nan 0.000 0.598 294 P HA -0.100 nan 4.420 nan 0.000 0.226 294 P C -0.470 176.455 177.300 -0.626 0.000 1.153 294 P CA 0.638 63.242 63.100 -0.827 0.000 0.777 294 P CB 0.234 31.445 31.700 -0.814 0.000 0.794 295 W N 0.740 122.025 121.300 -0.024 0.000 2.736 295 W HA 0.434 5.094 4.660 -0.000 0.000 0.355 295 W C 0.111 176.615 176.519 -0.026 0.000 1.102 295 W CA -1.291 56.030 57.345 -0.039 0.000 1.164 295 W CB 0.467 29.891 29.460 -0.060 0.000 1.422 295 W HN -0.380 nan 8.180 nan 0.000 0.572 296 K N 1.537 122.085 120.400 0.246 0.000 2.219 296 K HA 0.453 4.773 4.320 -0.000 0.000 0.258 296 K C -0.575 176.145 176.600 0.199 0.000 1.008 296 K CA -0.606 55.782 56.287 0.167 0.000 0.928 296 K CB 0.700 33.239 32.500 0.066 0.000 0.983 296 K HN 0.449 nan 8.250 nan 0.000 0.484 297 L N 0.868 122.213 121.223 0.203 0.000 2.319 297 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 297 L C 0.274 177.275 176.870 0.218 0.000 1.005 297 L CA -0.270 54.725 54.840 0.258 0.000 0.828 297 L CB 1.707 44.012 42.059 0.410 0.000 1.227 297 L HN 0.741 nan 8.230 nan 0.000 0.415 298 S N 2.106 117.898 115.700 0.154 0.000 3.144 298 S HA 0.735 5.205 4.470 -0.000 0.000 0.325 298 S C -1.416 173.231 174.600 0.079 0.000 1.161 298 S CA -0.455 57.791 58.200 0.075 0.000 0.920 298 S CB 1.173 64.261 63.200 -0.187 0.000 1.340 298 S HN 0.323 nan 8.310 nan 0.000 0.681 299 F N 0.813 120.618 119.950 -0.242 0.000 2.546 299 F HA 0.853 5.380 4.527 -0.000 0.000 0.320 299 F C -0.190 175.401 175.800 -0.349 0.000 1.076 299 F CA -0.783 56.859 58.000 -0.597 0.000 0.928 299 F CB 1.832 39.952 39.000 -1.468 0.000 1.189 299 F HN 0.334 nan 8.300 nan 0.000 0.465 300 S N 3.209 118.874 115.700 -0.058 0.000 2.293 300 S HA 0.422 4.892 4.470 -0.000 0.000 0.154 300 S C -1.674 173.181 174.600 0.425 0.000 1.602 300 S CA -0.278 57.964 58.200 0.069 0.000 1.260 300 S CB -0.519 62.684 63.200 0.006 0.000 1.270 300 S HN 0.738 nan 8.310 nan 0.000 0.416 301 Y N 0.949 121.419 120.300 0.283 0.000 2.420 301 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 301 Y C 1.386 177.389 175.900 0.172 0.000 1.094 301 Y CA -0.862 57.370 58.100 0.221 0.000 1.126 301 Y CB 2.233 40.847 38.460 0.257 0.000 1.217 301 Y HN 0.610 nan 8.280 nan 0.000 0.462 302 G N 1.640 110.574 108.800 0.223 0.000 2.535 302 G HA2 0.019 3.979 3.960 -0.000 0.000 0.200 302 G HA3 0.019 3.979 3.960 -0.000 0.000 0.200 302 G C 1.150 176.092 174.900 0.071 0.000 1.388 302 G CA -0.281 44.897 45.100 0.130 0.000 0.720 302 G HN 0.534 nan 8.290 nan 0.000 0.598 303 R N 1.034 121.536 120.500 0.004 0.000 2.062 303 R HA 0.065 4.405 4.340 -0.000 0.000 0.231 303 R C 2.779 179.067 176.300 -0.019 0.000 1.136 303 R CA 1.285 57.373 56.100 -0.019 0.000 0.948 303 R CB -0.719 29.551 30.300 -0.050 0.000 0.845 303 R HN 0.289 nan 8.270 nan 0.000 0.430 304 A N 1.295 124.054 122.820 -0.102 0.000 2.148 304 A HA -0.122 4.198 4.320 -0.000 0.000 0.222 304 A C 1.930 179.543 177.584 0.048 0.000 1.161 304 A CA 1.267 53.228 52.037 -0.126 0.000 0.662 304 A CB -0.401 18.321 19.000 -0.463 0.000 0.799 304 A HN 0.240 nan 8.150 nan 0.000 0.466 305 L N -2.337 118.978 121.223 0.154 0.000 2.693 305 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 305 L C 1.777 178.780 176.870 0.223 0.000 1.127 305 L CA 0.282 55.268 54.840 0.244 0.000 0.914 305 L CB 0.258 42.550 42.059 0.389 0.000 1.193 305 L HN 0.408 nan 8.230 nan 0.000 0.502 306 Q N -1.509 118.373 119.800 0.135 0.000 2.123 306 Q HA 0.247 4.587 4.340 -0.000 0.000 0.244 306 Q C 2.122 178.192 176.000 0.117 0.000 0.769 306 Q CA 0.518 56.408 55.803 0.145 0.000 0.938 306 Q CB 0.448 29.270 28.738 0.140 0.000 1.170 306 Q HN 0.306 nan 8.270 nan 0.000 0.469 307 A N 1.783 124.639 122.820 0.060 0.000 1.909 307 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 307 A C 2.235 179.857 177.584 0.064 0.000 1.223 307 A CA 2.686 54.743 52.037 0.033 0.000 0.658 307 A CB -0.883 18.128 19.000 0.019 0.000 0.831 307 A HN 0.446 nan 8.150 nan 0.000 0.462 308 S N -0.289 115.464 115.700 0.089 0.000 2.414 308 S HA 0.209 4.679 4.470 -0.000 0.000 0.227 308 S C 2.104 176.789 174.600 0.141 0.000 1.022 308 S CA 1.165 59.422 58.200 0.094 0.000 0.958 308 S CB -0.697 62.550 63.200 0.080 0.000 0.797 308 S HN 1.016 nan 8.310 nan 0.000 0.493 309 A N 2.494 125.428 122.820 0.190 0.000 1.892 309 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 309 A C 2.214 180.018 177.584 0.366 0.000 1.188 309 A CA 1.648 53.850 52.037 0.275 0.000 0.631 309 A CB -0.947 18.235 19.000 0.303 0.000 0.822 309 A HN 0.442 nan 8.150 nan 0.000 0.447 310 L N -0.552 120.818 121.223 0.246 0.000 2.012 310 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 310 L C 3.010 179.987 176.870 0.179 0.000 1.073 310 L CA 1.961 56.875 54.840 0.123 0.000 0.748 310 L CB -1.594 40.389 42.059 -0.127 0.000 0.891 310 L HN 0.453 nan 8.230 nan 0.000 0.431 311 A N -0.538 122.350 122.820 0.114 0.000 1.859 311 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 311 A C 2.510 180.160 177.584 0.110 0.000 1.198 311 A CA 2.522 54.605 52.037 0.076 0.000 0.629 311 A CB -1.116 17.923 19.000 0.065 0.000 0.830 311 A HN 0.441 nan 8.150 nan 0.000 0.446 312 A N -1.599 121.315 122.820 0.156 0.000 1.873 312 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 312 A C 2.018 179.742 177.584 0.234 0.000 1.193 312 A CA 2.044 54.181 52.037 0.167 0.000 0.629 312 A CB -1.184 17.921 19.000 0.174 0.000 0.826 312 A HN 0.957 nan 8.150 nan 0.000 0.447 313 W N 0.168 121.533 121.300 0.107 0.000 2.335 313 W HA 0.014 4.674 4.660 -0.000 0.000 0.311 313 W C 1.661 178.217 176.519 0.062 0.000 1.213 313 W CA 2.289 59.703 57.345 0.115 0.000 1.274 313 W CB -0.784 28.823 29.460 0.244 0.000 1.148 313 W HN 0.845 nan 8.180 nan 0.000 0.498 314 G N -0.345 108.397 108.800 -0.097 0.000 2.233 314 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.270 314 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.270 314 G C 1.323 175.717 174.900 -0.843 0.000 1.011 314 G CA 1.238 46.132 45.100 -0.343 0.000 0.762 314 G HN 1.568 nan 8.290 nan 0.000 0.511 315 G N -1.463 106.095 108.800 -2.070 0.000 2.184 315 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 315 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 315 G C 0.389 174.525 174.900 -1.274 0.000 0.975 315 G CA 1.169 44.835 45.100 -2.390 0.000 0.642 315 G HN 1.038 nan 8.290 nan 0.000 0.536 316 K N 0.356 120.228 120.400 -0.881 0.000 2.211 316 K HA 0.645 4.965 4.320 -0.000 0.000 0.275 316 K C 1.443 178.117 176.600 0.124 0.000 1.024 316 K CA -0.001 56.150 56.287 -0.227 0.000 0.887 316 K CB 1.603 34.020 32.500 -0.138 0.000 1.084 316 K HN 0.261 nan 8.250 nan 0.000 0.463 317 A N 3.006 125.941 122.820 0.191 0.000 2.024 317 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 317 A C 2.082 179.766 177.584 0.168 0.000 1.164 317 A CA 2.088 54.266 52.037 0.236 0.000 0.643 317 A CB -0.444 18.651 19.000 0.158 0.000 0.806 317 A HN 0.826 nan 8.150 nan 0.000 0.451 318 A N 0.071 122.958 122.820 0.111 0.000 2.070 318 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 318 A C 1.658 179.306 177.584 0.106 0.000 1.159 318 A CA 1.535 53.623 52.037 0.085 0.000 0.656 318 A CB -0.477 18.553 19.000 0.051 0.000 0.800 318 A HN 0.543 nan 8.150 nan 0.000 0.453 319 N N -0.158 118.638 118.700 0.160 0.000 2.463 319 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 319 N C 1.326 176.952 175.510 0.193 0.000 1.078 319 N CA 0.645 53.806 53.050 0.186 0.000 0.902 319 N CB -0.254 38.359 38.487 0.210 0.000 0.970 319 N HN 0.573 nan 8.380 nan 0.000 0.451 320 K N 1.516 122.026 120.400 0.183 0.000 1.989 320 K HA -0.336 3.984 4.320 -0.000 0.000 0.230 320 K C 1.417 178.059 176.600 0.070 0.000 0.983 320 K CA 2.257 58.601 56.287 0.095 0.000 1.003 320 K CB -0.194 32.342 32.500 0.060 0.000 0.756 320 K HN 0.192 nan 8.250 nan 0.000 0.465 321 E N -0.565 119.674 120.200 0.064 0.000 2.048 321 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 321 E C 1.968 178.608 176.600 0.067 0.000 1.021 321 E CA 1.724 58.157 56.400 0.054 0.000 0.825 321 E CB -0.279 29.450 29.700 0.048 0.000 0.756 321 E HN 0.529 nan 8.360 nan 0.000 0.454 322 A N 0.598 123.467 122.820 0.082 0.000 1.869 322 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 322 A C 2.427 180.074 177.584 0.106 0.000 1.203 322 A CA 2.607 54.697 52.037 0.089 0.000 0.638 322 A CB -1.428 17.635 19.000 0.104 0.000 0.831 322 A HN 0.303 nan 8.150 nan 0.000 0.450 323 T N 0.306 114.941 114.554 0.135 0.000 2.592 323 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 323 T C 2.010 176.762 174.700 0.087 0.000 1.060 323 T CA 2.155 64.338 62.100 0.138 0.000 1.167 323 T CB -0.504 68.444 68.868 0.133 0.000 0.863 323 T HN 0.701 nan 8.240 nan 0.000 0.431 324 Q N 0.183 120.014 119.800 0.052 0.000 2.170 324 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 324 Q C 2.423 178.483 176.000 0.101 0.000 0.976 324 Q CA 0.850 56.701 55.803 0.079 0.000 0.858 324 Q CB -0.109 28.657 28.738 0.047 0.000 0.907 324 Q HN 0.493 nan 8.270 nan 0.000 0.433 325 E N 0.859 121.104 120.200 0.075 0.000 2.047 325 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 325 E C 2.047 178.683 176.600 0.060 0.000 0.987 325 E CA 0.986 57.416 56.400 0.050 0.000 0.799 325 E CB -0.062 29.667 29.700 0.048 0.000 0.752 325 E HN 0.315 nan 8.360 nan 0.000 0.449 326 A N 1.372 124.251 122.820 0.098 0.000 1.869 326 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 326 A C 2.090 179.760 177.584 0.143 0.000 1.203 326 A CA 1.906 54.011 52.037 0.113 0.000 0.638 326 A CB -1.117 17.965 19.000 0.136 0.000 0.831 326 A HN 0.411 nan 8.150 nan 0.000 0.450 327 F N 0.223 120.182 119.950 0.014 0.000 2.134 327 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 327 F C 2.034 177.833 175.800 -0.002 0.000 1.097 327 F CA 2.073 60.077 58.000 0.005 0.000 1.264 327 F CB -0.509 38.472 39.000 -0.033 0.000 1.001 327 F HN 0.286 nan 8.300 nan 0.000 0.479 328 M N 0.143 119.610 119.600 -0.222 0.000 2.557 328 M HA -0.021 4.459 4.480 -0.000 0.000 0.259 328 M C 1.849 178.016 176.300 -0.221 0.000 1.086 328 M CA 1.363 56.419 55.300 -0.405 0.000 1.096 328 M CB -0.473 31.989 32.600 -0.231 0.000 1.424 328 M HN 0.164 nan 8.290 nan 0.000 0.488 329 K N -0.630 119.706 120.400 -0.106 0.000 2.141 329 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 329 K C 1.928 178.481 176.600 -0.078 0.000 1.045 329 K CA 0.338 56.587 56.287 -0.063 0.000 0.971 329 K CB 0.121 32.617 32.500 -0.007 0.000 0.795 329 K HN 0.194 nan 8.250 nan 0.000 0.459 330 R N 0.672 121.143 120.500 -0.048 0.000 2.091 330 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 330 R C 2.227 178.421 176.300 -0.178 0.000 1.136 330 R CA 1.471 57.528 56.100 -0.072 0.000 0.959 330 R CB -0.901 29.411 30.300 0.021 0.000 0.856 330 R HN 0.289 nan 8.270 nan 0.000 0.437 331 A N 0.939 123.624 122.820 -0.225 0.000 1.972 331 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 331 A C 2.279 179.715 177.584 -0.247 0.000 1.169 331 A CA 1.349 53.212 52.037 -0.290 0.000 0.635 331 A CB -0.396 18.356 19.000 -0.412 0.000 0.810 331 A HN 0.200 nan 8.150 nan 0.000 0.446 332 M N -0.989 118.499 119.600 -0.187 0.000 2.200 332 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 332 M C 2.550 178.787 176.300 -0.106 0.000 1.066 332 M CA 1.188 56.420 55.300 -0.112 0.000 1.127 332 M CB -0.361 32.195 32.600 -0.073 0.000 1.379 332 M HN 0.513 nan 8.290 nan 0.000 0.420 333 A N 0.963 123.699 122.820 -0.139 0.000 1.877 333 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 333 A C 1.824 179.221 177.584 -0.311 0.000 1.186 333 A CA 1.750 53.689 52.037 -0.163 0.000 0.620 333 A CB -0.812 18.081 19.000 -0.179 0.000 0.822 333 A HN 0.474 nan 8.150 nan 0.000 0.443 334 N N -0.372 118.071 118.700 -0.427 0.000 2.166 334 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 334 N C 1.820 177.102 175.510 -0.379 0.000 1.019 334 N CA 1.477 54.151 53.050 -0.626 0.000 0.856 334 N CB -0.852 36.922 38.487 -1.189 0.000 0.993 334 N HN 0.608 nan 8.380 nan 0.000 0.426 335 C N 1.474 120.658 119.300 -0.193 0.000 2.440 335 C HA -0.035 4.425 4.460 -0.000 0.000 0.278 335 C C 2.592 177.619 174.990 0.062 0.000 1.295 335 C CA 0.769 59.843 59.018 0.093 0.000 1.738 335 C CB -0.863 26.923 27.740 0.077 0.000 1.987 335 C HN 0.421 nan 8.230 nan 0.000 0.492 336 Q N 0.369 120.181 119.800 0.019 0.000 2.079 336 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 336 Q C 2.537 178.584 176.000 0.078 0.000 0.974 336 Q CA 1.779 57.623 55.803 0.069 0.000 0.840 336 Q CB -0.311 28.502 28.738 0.125 0.000 0.898 336 Q HN 0.782 nan 8.270 nan 0.000 0.430 337 A N 1.064 123.891 122.820 0.011 0.000 1.933 337 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 337 A C 2.214 179.824 177.584 0.043 0.000 1.175 337 A CA 1.439 53.474 52.037 -0.004 0.000 0.628 337 A CB -0.749 18.130 19.000 -0.202 0.000 0.814 337 A HN 0.388 nan 8.150 nan 0.000 0.444 338 A N -0.963 121.906 122.820 0.082 0.000 2.259 338 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 338 A C 1.694 179.335 177.584 0.095 0.000 1.178 338 A CA 1.604 53.720 52.037 0.131 0.000 0.734 338 A CB -0.317 18.789 19.000 0.176 0.000 0.774 338 A HN 0.514 nan 8.150 nan 0.000 0.481 339 K N -1.719 118.729 120.400 0.080 0.000 2.387 339 K HA 0.325 4.645 4.320 -0.000 0.000 0.203 339 K C 0.905 177.544 176.600 0.064 0.000 1.030 339 K CA 0.465 56.792 56.287 0.068 0.000 1.099 339 K CB 0.454 32.989 32.500 0.059 0.000 0.863 339 K HN 0.491 nan 8.250 nan 0.000 0.529 340 G N 1.911 110.755 108.800 0.072 0.000 2.179 340 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 340 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 340 G C -0.071 174.874 174.900 0.074 0.000 1.010 340 G CA 0.245 45.386 45.100 0.069 0.000 0.736 340 G HN 0.431 nan 8.290 nan 0.000 0.513 341 Q N -0.932 118.921 119.800 0.089 0.000 2.628 341 Q HA 0.470 4.810 4.340 -0.000 0.000 0.397 341 Q C -0.676 175.398 176.000 0.123 0.000 0.916 341 Q CA -0.567 55.284 55.803 0.080 0.000 1.071 341 Q CB 0.837 29.610 28.738 0.058 0.000 1.367 341 Q HN 0.593 nan 8.270 nan 0.000 0.404 342 Y N 0.095 120.385 120.300 -0.017 0.000 2.332 342 Y HA 0.356 4.906 4.550 -0.000 0.000 0.326 342 Y C 0.457 176.323 175.900 -0.056 0.000 0.978 342 Y CA -1.015 57.059 58.100 -0.042 0.000 1.205 342 Y CB 0.712 39.129 38.460 -0.071 0.000 1.131 342 Y HN 0.109 nan 8.280 nan 0.000 0.462 343 V N 3.144 122.671 119.914 -0.645 0.000 2.263 343 V HA 0.199 4.319 4.120 -0.000 0.000 0.188 343 V C -0.330 175.219 176.094 -0.908 0.000 0.949 343 V CA 1.097 63.111 62.300 -0.477 0.000 1.133 343 V CB -0.752 30.936 31.823 -0.226 0.000 0.705 343 V HN 0.860 nan 8.190 nan 0.000 0.463 344 H N 0.000 118.642 119.070 -0.713 0.000 2.539 344 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 344 H CA 0.000 55.816 56.048 -0.387 0.000 1.023 344 H CB 0.000 29.660 29.762 -0.170 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496