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 1odj_1_C DATA FIRST_RESID 2 DATA SEQUENCE SPIHVRAHPG DVAERVLLPG DPGRAEWIAK TFLQNPRRYN DHRGLWGYTG DATA SEQUENCE LYKGVPVSVQ TTGMGTPSAA IVVEELVRLG ARVLVRVGTA GAASSDLAPG DATA SEQUENCE ELIVAQGAVP LDGTTRQYLE GRPYAPVPDP EVFRALWRRA EALGYPHRVG DATA SEQUENCE LVASEDAFYA TTPEEARAWA RYGVLAFEME ASALFLLGRM RGVRTGAILA DATA SEQUENCE VSNRIGDPEL APPEVLQEGV RRMVEVALEA VLEV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.521 174.600 -0.131 0.000 1.055 2 S CA 0.000 58.019 58.200 -0.302 0.000 1.107 2 S CB 0.000 62.978 63.200 -0.370 0.000 0.593 3 P HA 0.411 nan 4.420 nan 0.000 0.272 3 P C 0.792 178.085 177.300 -0.011 0.000 1.254 3 P CA -0.506 62.588 63.100 -0.010 0.000 0.795 3 P CB 0.306 32.024 31.700 0.029 0.000 1.022 4 I N -1.389 119.207 120.570 0.042 0.000 3.035 4 I HA -0.083 4.087 4.170 -0.000 0.000 0.271 4 I C 1.307 177.305 176.117 -0.197 0.000 1.190 4 I CA 0.834 62.085 61.300 -0.083 0.000 1.472 4 I CB -0.419 37.516 38.000 -0.109 0.000 1.116 4 I HN 0.363 nan 8.210 nan 0.000 0.443 5 H N 0.447 119.541 119.070 0.039 0.000 2.320 5 H HA 0.198 4.754 4.556 -0.000 0.000 0.321 5 H C 0.863 176.267 175.328 0.127 0.000 1.141 5 H CA 0.175 56.298 56.048 0.124 0.000 1.670 5 H CB -0.404 29.427 29.762 0.114 0.000 1.515 5 H HN -0.186 nan 8.280 nan 0.000 0.638 6 V N 3.933 124.006 119.914 0.264 0.000 2.106 6 V HA -0.013 4.107 4.120 -0.000 0.000 0.235 6 V C 0.162 176.331 176.094 0.126 0.000 1.454 6 V CA 0.285 62.706 62.300 0.203 0.000 1.458 6 V CB -1.417 30.513 31.823 0.178 0.000 1.506 6 V HN 0.294 nan 8.190 nan 0.000 0.498 7 R N 3.235 123.784 120.500 0.082 0.000 2.540 7 R HA 0.385 4.725 4.340 -0.000 0.000 0.317 7 R C 0.324 176.687 176.300 0.105 0.000 1.233 7 R CA 0.236 56.352 56.100 0.026 0.000 1.003 7 R CB 0.032 30.293 30.300 -0.065 0.000 1.034 7 R HN 0.685 nan 8.270 nan 0.000 0.483 8 A N 2.319 125.178 122.820 0.064 0.000 2.515 8 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 8 A C -1.298 176.294 177.584 0.014 0.000 1.094 8 A CA -0.858 51.231 52.037 0.086 0.000 0.718 8 A CB 1.238 20.207 19.000 -0.050 0.000 1.307 8 A HN 0.633 nan 8.150 nan 0.000 0.408 9 H N 0.076 119.121 119.070 -0.042 0.000 2.651 9 H HA 0.581 5.137 4.556 -0.000 0.000 0.353 9 H C -2.504 172.790 175.328 -0.057 0.000 1.178 9 H CA -1.692 54.333 56.048 -0.038 0.000 1.224 9 H CB 0.911 30.660 29.762 -0.021 0.000 1.702 9 H HN 0.389 nan 8.280 nan 0.000 0.550 10 P HA 0.028 nan 4.420 nan 0.000 0.264 10 P C 0.737 178.045 177.300 0.013 0.000 1.179 10 P CA 1.790 64.891 63.100 0.001 0.000 0.763 10 P CB 0.471 32.174 31.700 0.006 0.000 0.806 11 G N 2.323 111.114 108.800 -0.015 0.000 2.254 11 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 11 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 11 G C 0.972 175.861 174.900 -0.019 0.000 1.003 11 G CA 0.294 45.390 45.100 -0.006 0.000 0.622 11 G HN 0.472 nan 8.290 nan 0.000 0.507 12 D N 0.496 120.861 120.400 -0.058 0.000 2.106 12 D HA 0.115 4.755 4.640 -0.000 0.000 0.203 12 D C 1.716 177.893 176.300 -0.204 0.000 0.977 12 D CA 1.249 55.187 54.000 -0.104 0.000 0.844 12 D CB -0.267 40.420 40.800 -0.189 0.000 1.002 12 D HN 0.390 nan 8.370 nan 0.000 0.461 13 V N 1.102 120.825 119.914 -0.319 0.000 2.881 13 V HA 0.451 4.571 4.120 -0.000 0.000 0.303 13 V C 0.611 176.654 176.094 -0.085 0.000 1.070 13 V CA -0.556 61.585 62.300 -0.264 0.000 1.074 13 V CB 1.355 33.011 31.823 -0.279 0.000 1.012 13 V HN 0.171 nan 8.190 nan 0.000 0.482 14 A N 2.035 124.843 122.820 -0.020 0.000 2.282 14 A HA 0.572 4.892 4.320 -0.000 0.000 0.324 14 A C 1.059 178.649 177.584 0.010 0.000 1.119 14 A CA -0.130 51.914 52.037 0.012 0.000 0.880 14 A CB 0.823 19.851 19.000 0.047 0.000 1.294 14 A HN 0.936 nan 8.150 nan 0.000 0.493 15 E N 0.288 120.497 120.200 0.014 0.000 2.013 15 E HA -0.161 4.189 4.350 -0.000 0.000 0.202 15 E C 0.331 176.941 176.600 0.017 0.000 1.018 15 E CA 1.226 57.633 56.400 0.012 0.000 0.834 15 E CB -0.126 29.581 29.700 0.013 0.000 0.770 15 E HN 0.602 nan 8.360 nan 0.000 0.459 16 R N 0.218 120.732 120.500 0.023 0.000 2.389 16 R HA 0.327 4.667 4.340 -0.000 0.000 0.295 16 R C -1.041 175.279 176.300 0.034 0.000 1.075 16 R CA -0.355 55.758 56.100 0.022 0.000 1.005 16 R CB 1.589 31.898 30.300 0.015 0.000 0.987 16 R HN 0.044 nan 8.270 nan 0.000 0.452 17 V N 4.552 124.488 119.914 0.036 0.000 2.841 17 V HA 0.394 4.514 4.120 -0.000 0.000 0.310 17 V C -0.436 175.689 176.094 0.052 0.000 1.090 17 V CA -0.901 61.435 62.300 0.059 0.000 0.930 17 V CB 2.314 34.177 31.823 0.068 0.000 1.014 17 V HN 0.575 nan 8.190 nan 0.000 0.425 18 L N 4.424 125.685 121.223 0.063 0.000 2.322 18 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 18 L C -0.982 175.936 176.870 0.080 0.000 1.014 18 L CA -0.585 54.284 54.840 0.049 0.000 0.815 18 L CB 1.783 43.851 42.059 0.015 0.000 1.247 18 L HN 0.435 nan 8.230 nan 0.000 0.421 19 L N 5.755 127.018 121.223 0.068 0.000 2.295 19 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 19 L C -2.443 174.464 176.870 0.061 0.000 1.018 19 L CA -1.517 53.367 54.840 0.073 0.000 0.841 19 L CB 1.484 43.579 42.059 0.060 0.000 1.218 19 L HN 0.317 nan 8.230 nan 0.000 0.424 20 P HA 0.244 nan 4.420 nan 0.000 0.304 20 P C 0.267 177.593 177.300 0.044 0.000 1.365 20 P CA -0.480 62.658 63.100 0.064 0.000 0.935 20 P CB 2.576 34.334 31.700 0.098 0.000 1.091 21 G N 2.275 111.083 108.800 0.013 0.000 2.394 21 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 21 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 21 G C 0.300 175.184 174.900 -0.026 0.000 1.165 21 G CA 0.464 45.557 45.100 -0.011 0.000 0.784 21 G HN 0.547 nan 8.290 nan 0.000 0.535 22 D N 0.797 121.183 120.400 -0.024 0.000 2.325 22 D HA 0.215 4.855 4.640 -0.000 0.000 0.251 22 D C -0.739 175.550 176.300 -0.020 0.000 1.196 22 D CA -2.285 51.688 54.000 -0.046 0.000 0.866 22 D CB 1.674 42.447 40.800 -0.045 0.000 1.101 22 D HN 0.033 nan 8.370 nan 0.000 0.476 23 P HA -0.115 nan 4.420 nan 0.000 0.221 23 P C 1.228 178.569 177.300 0.068 0.000 1.145 23 P CA 0.883 63.925 63.100 -0.096 0.000 0.795 23 P CB 0.211 31.587 31.700 -0.539 0.000 0.775 24 G N 0.612 109.418 108.800 0.010 0.000 2.434 24 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 24 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 24 G C 1.887 176.907 174.900 0.200 0.000 1.202 24 G CA 0.446 45.615 45.100 0.115 0.000 0.788 24 G HN 0.197 nan 8.290 nan 0.000 0.539 25 R N 0.596 121.178 120.500 0.136 0.000 2.139 25 R HA -0.074 4.266 4.340 -0.000 0.000 0.243 25 R C 2.789 179.285 176.300 0.326 0.000 1.145 25 R CA 1.341 57.562 56.100 0.201 0.000 0.976 25 R CB -0.321 30.037 30.300 0.097 0.000 0.866 25 R HN 0.335 nan 8.270 nan 0.000 0.449 26 A N 1.006 123.986 122.820 0.267 0.000 1.834 26 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 26 A C 1.986 179.698 177.584 0.214 0.000 1.203 26 A CA 1.700 53.911 52.037 0.290 0.000 0.621 26 A CB -0.855 18.372 19.000 0.379 0.000 0.841 26 A HN 0.553 nan 8.150 nan 0.000 0.446 27 E N -1.469 118.883 120.200 0.253 0.000 2.086 27 E HA -0.307 4.043 4.350 -0.000 0.000 0.200 27 E C 1.836 178.432 176.600 -0.007 0.000 1.012 27 E CA 1.857 58.231 56.400 -0.044 0.000 0.812 27 E CB -0.363 29.515 29.700 0.296 0.000 0.743 27 E HN 0.749 nan 8.360 nan 0.000 0.453 28 W N 0.892 122.202 121.300 0.017 0.000 2.387 28 W HA -0.136 4.524 4.660 -0.000 0.000 0.272 28 W C 1.677 178.249 176.519 0.089 0.000 1.224 28 W CA 1.376 58.743 57.345 0.037 0.000 1.210 28 W CB -0.026 29.476 29.460 0.070 0.000 1.125 28 W HN 0.115 nan 8.180 nan 0.000 0.572 29 I N -0.038 120.647 120.570 0.192 0.000 2.339 29 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 29 I C 2.689 178.830 176.117 0.041 0.000 1.096 29 I CA 0.935 62.339 61.300 0.174 0.000 1.408 29 I CB -1.191 36.934 38.000 0.207 0.000 1.092 29 I HN 0.006 nan 8.210 nan 0.000 0.423 30 A N 1.731 124.479 122.820 -0.119 0.000 1.848 30 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 30 A C 2.247 179.711 177.584 -0.200 0.000 1.220 30 A CA 2.232 54.131 52.037 -0.231 0.000 0.645 30 A CB -0.852 17.702 19.000 -0.744 0.000 0.842 30 A HN 0.325 nan 8.150 nan 0.000 0.451 31 K N -1.068 119.167 120.400 -0.275 0.000 2.218 31 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 31 K C 1.774 178.182 176.600 -0.320 0.000 1.046 31 K CA 1.768 57.909 56.287 -0.244 0.000 0.933 31 K CB -0.397 31.976 32.500 -0.211 0.000 0.728 31 K HN 0.614 nan 8.250 nan 0.000 0.454 32 T N -0.597 113.668 114.554 -0.483 0.000 3.051 32 T HA 0.078 4.428 4.350 -0.000 0.000 0.255 32 T C 0.984 175.160 174.700 -0.874 0.000 1.085 32 T CA 0.576 62.194 62.100 -0.804 0.000 1.109 32 T CB 0.094 68.091 68.868 -1.453 0.000 0.921 32 T HN 0.106 nan 8.240 nan 0.000 0.488 33 F N 0.191 120.023 119.950 -0.197 0.000 2.831 33 F HA 0.465 4.992 4.527 -0.000 0.000 0.334 33 F C 0.194 176.029 175.800 0.058 0.000 1.071 33 F CA -0.579 57.413 58.000 -0.015 0.000 1.172 33 F CB 0.484 39.513 39.000 0.048 0.000 1.054 33 F HN -0.070 nan 8.300 nan 0.000 0.572 34 L N 1.947 123.252 121.223 0.137 0.000 2.307 34 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 34 L C -0.345 176.545 176.870 0.033 0.000 1.023 34 L CA -1.024 53.882 54.840 0.110 0.000 0.810 34 L CB 1.067 43.189 42.059 0.104 0.000 1.231 34 L HN -0.121 nan 8.230 nan 0.000 0.423 35 Q N 1.776 121.597 119.800 0.035 0.000 2.327 35 Q HA 0.128 4.468 4.340 -0.000 0.000 0.254 35 Q C 0.000 176.011 176.000 0.018 0.000 0.952 35 Q CA -0.242 55.565 55.803 0.006 0.000 0.884 35 Q CB 0.440 29.178 28.738 -0.000 0.000 1.224 35 Q HN 0.509 nan 8.270 nan 0.000 0.422 36 N N 0.322 119.025 118.700 0.005 0.000 2.702 36 N HA -0.158 4.582 4.740 -0.000 0.000 0.255 36 N C -2.440 173.092 175.510 0.036 0.000 0.983 36 N CA 0.480 53.539 53.050 0.015 0.000 0.768 36 N CB -1.160 37.338 38.487 0.018 0.000 0.918 36 N HN 0.449 nan 8.380 nan 0.000 0.540 37 P HA -0.026 nan 4.420 nan 0.000 0.266 37 P C -0.167 177.192 177.300 0.099 0.000 1.195 37 P CA 0.406 63.546 63.100 0.065 0.000 0.768 37 P CB 0.794 32.494 31.700 -0.001 0.000 0.838 38 R N 2.258 122.852 120.500 0.157 0.000 2.686 38 R HA 0.463 4.803 4.340 -0.000 0.000 0.286 38 R C -0.632 175.747 176.300 0.132 0.000 0.969 38 R CA -1.014 55.167 56.100 0.134 0.000 0.898 38 R CB 1.693 32.060 30.300 0.112 0.000 1.183 38 R HN 0.391 nan 8.270 nan 0.000 0.456 39 R N 3.853 124.349 120.500 -0.006 0.000 2.247 39 R HA 0.127 4.467 4.340 -0.000 0.000 0.329 39 R C 0.032 176.151 176.300 -0.302 0.000 1.014 39 R CA -0.431 55.437 56.100 -0.387 0.000 0.907 39 R CB 0.362 30.335 30.300 -0.545 0.000 1.146 39 R HN 0.774 nan 8.270 nan 0.000 0.499 40 Y N 1.601 121.824 120.300 -0.127 0.000 2.439 40 Y HA 0.207 4.757 4.550 -0.000 0.000 0.292 40 Y C 0.004 175.869 175.900 -0.059 0.000 1.130 40 Y CA -0.219 57.845 58.100 -0.060 0.000 1.254 40 Y CB -0.017 38.436 38.460 -0.012 0.000 1.000 40 Y HN 0.420 nan 8.280 nan 0.000 0.554 41 N N -0.282 118.296 118.700 -0.204 0.000 2.396 41 N HA 0.267 5.007 4.740 -0.000 0.000 0.275 41 N C -1.521 173.910 175.510 -0.132 0.000 1.218 41 N CA -0.154 52.892 53.050 -0.008 0.000 0.812 41 N CB 1.726 40.360 38.487 0.246 0.000 1.592 41 N HN 0.192 nan 8.380 nan 0.000 0.480 42 D N -1.619 118.806 120.400 0.042 0.000 2.530 42 D HA 0.044 4.684 4.640 -0.000 0.000 0.290 42 D C -0.574 175.904 176.300 0.297 0.000 1.398 42 D CA -0.234 53.861 54.000 0.158 0.000 0.848 42 D CB -0.551 40.163 40.800 -0.143 0.000 1.279 42 D HN 0.498 nan 8.370 nan 0.000 0.483 43 H N 2.437 121.592 119.070 0.141 0.000 2.848 43 H HA 0.227 4.783 4.556 -0.000 0.000 0.341 43 H C 0.434 175.837 175.328 0.124 0.000 1.060 43 H CA 0.756 56.874 56.048 0.117 0.000 1.444 43 H CB 0.513 30.326 29.762 0.084 0.000 1.446 43 H HN 0.125 nan 8.280 nan 0.000 0.583 44 R N 2.610 122.909 120.500 -0.335 0.000 3.770 44 R HA -0.215 4.125 4.340 -0.000 0.000 0.305 44 R C 1.076 177.340 176.300 -0.062 0.000 1.184 44 R CA 0.783 56.768 56.100 -0.192 0.000 0.823 44 R CB -1.828 28.422 30.300 -0.084 0.000 1.285 44 R HN 1.108 nan 8.270 nan 0.000 0.499 45 G N -0.024 108.768 108.800 -0.013 0.000 2.196 45 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.268 45 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.268 45 G C 0.339 175.146 174.900 -0.155 0.000 0.975 45 G CA 0.528 45.532 45.100 -0.160 0.000 0.648 45 G HN 0.325 nan 8.290 nan 0.000 0.538 46 L N 0.882 122.148 121.223 0.073 0.000 2.544 46 L HA 0.207 4.547 4.340 -0.000 0.000 0.240 46 L C 0.649 177.661 176.870 0.237 0.000 1.421 46 L CA -0.871 54.042 54.840 0.123 0.000 1.206 46 L CB -0.564 41.589 42.059 0.157 0.000 1.463 46 L HN 0.140 nan 8.230 nan 0.000 0.437 47 W N 1.506 122.779 121.300 -0.046 0.000 2.295 47 W HA 0.321 4.980 4.660 -0.000 0.000 0.335 47 W C 0.894 177.243 176.519 -0.283 0.000 1.351 47 W CA -0.675 56.559 57.345 -0.185 0.000 1.273 47 W CB 0.144 29.579 29.460 -0.042 0.000 1.214 47 W HN 0.235 nan 8.180 nan 0.000 0.563 48 G N 3.398 111.873 108.800 -0.543 0.000 2.719 48 G HA2 0.660 4.620 3.960 -0.000 0.000 0.298 48 G HA3 0.660 4.620 3.960 -0.000 0.000 0.298 48 G C -2.222 171.788 174.900 -1.483 0.000 1.433 48 G CA -0.630 44.019 45.100 -0.752 0.000 1.034 48 G HN 0.240 nan 8.290 nan 0.000 0.517 49 Y N -0.034 120.006 120.300 -0.433 0.000 2.576 49 Y HA 0.775 5.325 4.550 -0.000 0.000 0.346 49 Y C 0.338 176.329 175.900 0.151 0.000 1.018 49 Y CA -1.097 56.883 58.100 -0.199 0.000 1.050 49 Y CB 2.661 41.078 38.460 -0.072 0.000 1.280 49 Y HN 0.437 nan 8.280 nan 0.000 0.474 50 T N 1.056 115.824 114.554 0.357 0.000 2.879 50 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 50 T C -0.141 174.677 174.700 0.197 0.000 0.993 50 T CA -0.764 61.511 62.100 0.292 0.000 0.975 50 T CB 1.520 70.557 68.868 0.283 0.000 0.981 50 T HN 1.026 nan 8.240 nan 0.000 0.439 51 G N 1.579 110.475 108.800 0.160 0.000 2.870 51 G HA2 0.775 4.734 3.960 -0.000 0.000 0.299 51 G HA3 0.775 4.734 3.960 -0.000 0.000 0.299 51 G C -1.776 173.196 174.900 0.120 0.000 1.324 51 G CA -0.837 44.336 45.100 0.121 0.000 0.808 51 G HN 0.669 nan 8.290 nan 0.000 0.535 52 L N -0.268 121.019 121.223 0.106 0.000 2.342 52 L HA 0.561 4.901 4.340 -0.000 0.000 0.271 52 L C -1.458 175.508 176.870 0.160 0.000 1.008 52 L CA -0.996 53.912 54.840 0.113 0.000 0.818 52 L CB 2.383 44.480 42.059 0.063 0.000 1.296 52 L HN 0.598 nan 8.230 nan 0.000 0.427 53 Y N 2.361 122.687 120.300 0.043 0.000 2.349 53 Y HA 0.249 4.799 4.550 -0.000 0.000 0.324 53 Y C -0.088 175.832 175.900 0.034 0.000 1.005 53 Y CA -1.015 57.115 58.100 0.049 0.000 1.240 53 Y CB 0.793 39.285 38.460 0.054 0.000 1.117 53 Y HN 0.587 nan 8.280 nan 0.000 0.463 54 K N 4.571 124.791 120.400 -0.299 0.000 3.071 54 K HA -0.273 4.047 4.320 -0.000 0.000 0.265 54 K C 0.972 177.545 176.600 -0.045 0.000 1.060 54 K CA 0.944 57.114 56.287 -0.196 0.000 0.767 54 K CB -1.556 30.817 32.500 -0.211 0.000 1.241 54 K HN 1.279 nan 8.250 nan 0.000 0.486 55 G N -1.074 107.715 108.800 -0.018 0.000 3.757 55 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.215 55 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.215 55 G C 0.241 175.169 174.900 0.046 0.000 1.411 55 G CA -0.222 44.886 45.100 0.013 0.000 0.896 55 G HN 0.352 nan 8.290 nan 0.000 0.581 56 V N 4.316 124.270 119.914 0.067 0.000 2.583 56 V HA 0.254 4.374 4.120 -0.000 0.000 0.302 56 V C -1.437 174.716 176.094 0.097 0.000 1.033 56 V CA 0.349 62.698 62.300 0.082 0.000 1.194 56 V CB 0.571 32.456 31.823 0.102 0.000 0.879 56 V HN 0.370 nan 8.190 nan 0.000 0.482 57 P HA 0.290 nan 4.420 nan 0.000 0.271 57 P C -0.616 176.735 177.300 0.085 0.000 1.220 57 P CA 0.191 63.339 63.100 0.080 0.000 0.768 57 P CB 0.832 32.569 31.700 0.061 0.000 0.848 58 V N 2.713 122.689 119.914 0.103 0.000 3.040 58 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 58 V C -0.021 176.148 176.094 0.125 0.000 1.115 58 V CA -0.392 61.964 62.300 0.093 0.000 0.998 58 V CB 2.485 34.357 31.823 0.082 0.000 1.042 58 V HN 0.402 nan 8.190 nan 0.000 0.433 59 S N 0.735 116.510 115.700 0.125 0.000 2.634 59 S HA 0.842 5.312 4.470 -0.000 0.000 0.296 59 S C -1.214 173.500 174.600 0.189 0.000 1.104 59 S CA -0.501 57.818 58.200 0.198 0.000 0.920 59 S CB 2.096 65.412 63.200 0.194 0.000 1.111 59 S HN 0.490 nan 8.310 nan 0.000 0.493 60 V N 3.010 123.083 119.914 0.265 0.000 2.568 60 V HA 0.383 4.503 4.120 -0.000 0.000 0.276 60 V C -0.865 175.396 176.094 0.278 0.000 1.002 60 V CA -0.584 61.859 62.300 0.239 0.000 0.879 60 V CB 1.274 33.244 31.823 0.244 0.000 1.040 60 V HN 0.743 nan 8.190 nan 0.000 0.457 61 Q N 2.204 122.149 119.800 0.241 0.000 2.282 61 Q HA 0.566 4.906 4.340 -0.000 0.000 0.260 61 Q C -0.205 175.898 176.000 0.171 0.000 0.964 61 Q CA -0.063 55.881 55.803 0.235 0.000 0.880 61 Q CB 1.946 30.837 28.738 0.255 0.000 1.286 61 Q HN 0.650 nan 8.270 nan 0.000 0.445 62 T N 3.377 118.026 114.554 0.158 0.000 2.723 62 T HA 0.159 4.509 4.350 -0.000 0.000 0.297 62 T C 1.076 175.821 174.700 0.075 0.000 0.925 62 T CA 0.335 62.501 62.100 0.111 0.000 1.030 62 T CB 0.541 69.469 68.868 0.101 0.000 0.905 62 T HN 0.828 nan 8.240 nan 0.000 0.502 63 T N 1.478 116.062 114.554 0.051 0.000 2.770 63 T HA 0.363 4.713 4.350 -0.000 0.000 0.263 63 T C 1.279 175.983 174.700 0.006 0.000 1.039 63 T CA 0.646 62.763 62.100 0.028 0.000 1.142 63 T CB -0.462 68.414 68.868 0.014 0.000 0.868 63 T HN 1.034 nan 8.240 nan 0.000 0.435 64 G N 1.073 109.866 108.800 -0.011 0.000 2.447 64 G HA2 0.045 4.005 3.960 -0.000 0.000 0.220 64 G HA3 0.045 4.005 3.960 -0.000 0.000 0.220 64 G C -0.926 173.949 174.900 -0.041 0.000 1.261 64 G CA -0.425 44.655 45.100 -0.032 0.000 1.000 64 G HN 0.586 nan 8.290 nan 0.000 0.515 65 M N 1.099 120.670 119.600 -0.050 0.000 2.227 65 M HA 0.571 5.051 4.480 -0.000 0.000 0.335 65 M C 0.448 176.726 176.300 -0.038 0.000 1.053 65 M CA 0.533 55.799 55.300 -0.056 0.000 0.973 65 M CB 1.413 33.961 32.600 -0.086 0.000 1.623 65 M HN 2.513 nan 8.290 nan 0.000 0.434 66 G N 1.241 110.022 108.800 -0.030 0.000 3.055 66 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 66 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 66 G C 0.384 175.273 174.900 -0.019 0.000 1.087 66 G CA -0.287 44.802 45.100 -0.018 0.000 0.779 66 G HN 0.931 nan 8.290 nan 0.000 0.599 67 T N -0.023 114.520 114.554 -0.018 0.000 2.802 67 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 67 T C 0.198 174.900 174.700 0.004 0.000 1.062 67 T CA 2.243 64.337 62.100 -0.010 0.000 1.133 67 T CB -0.830 68.036 68.868 -0.003 0.000 0.852 67 T HN 0.436 nan 8.240 nan 0.000 0.485 68 P HA -0.056 nan 4.420 nan 0.000 0.214 68 P C 2.149 179.435 177.300 -0.024 0.000 1.162 68 P CA 1.320 64.410 63.100 -0.016 0.000 0.879 68 P CB -0.325 31.363 31.700 -0.020 0.000 0.786 69 S N -1.071 114.615 115.700 -0.024 0.000 2.356 69 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 69 S C 1.968 176.548 174.600 -0.033 0.000 1.032 69 S CA 1.424 59.605 58.200 -0.032 0.000 1.005 69 S CB -1.174 62.015 63.200 -0.018 0.000 0.867 69 S HN 0.038 nan 8.310 nan 0.000 0.449 70 A N 1.803 124.612 122.820 -0.018 0.000 1.859 70 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 70 A C 2.512 180.094 177.584 -0.004 0.000 1.198 70 A CA 2.259 54.290 52.037 -0.009 0.000 0.629 70 A CB -1.656 17.336 19.000 -0.014 0.000 0.830 70 A HN 0.816 nan 8.150 nan 0.000 0.446 71 A N -0.149 122.680 122.820 0.015 0.000 1.903 71 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 71 A C 2.163 179.758 177.584 0.019 0.000 1.191 71 A CA 1.886 53.958 52.037 0.058 0.000 0.638 71 A CB -0.763 18.334 19.000 0.160 0.000 0.823 71 A HN 0.554 nan 8.150 nan 0.000 0.451 72 I N -0.718 119.819 120.570 -0.054 0.000 2.179 72 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 72 I C 2.377 178.416 176.117 -0.130 0.000 1.088 72 I CA 1.401 62.598 61.300 -0.171 0.000 1.357 72 I CB -0.359 37.396 38.000 -0.407 0.000 1.051 72 I HN 0.196 nan 8.210 nan 0.000 0.409 73 V N 0.341 120.212 119.914 -0.072 0.000 2.307 73 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 73 V C 2.442 178.544 176.094 0.014 0.000 1.045 73 V CA 1.425 63.723 62.300 -0.003 0.000 1.024 73 V CB -0.384 31.459 31.823 0.032 0.000 0.651 73 V HN 0.208 nan 8.190 nan 0.000 0.449 74 V N -0.150 119.771 119.914 0.011 0.000 2.252 74 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 74 V C 2.571 178.668 176.094 0.005 0.000 1.056 74 V CA 2.138 64.447 62.300 0.014 0.000 1.022 74 V CB -0.766 31.063 31.823 0.010 0.000 0.641 74 V HN 0.562 nan 8.190 nan 0.000 0.445 75 E N -0.094 120.106 120.200 0.001 0.000 2.097 75 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 75 E C 2.242 178.844 176.600 0.003 0.000 1.000 75 E CA 1.756 58.157 56.400 0.001 0.000 0.804 75 E CB -0.157 29.557 29.700 0.024 0.000 0.740 75 E HN 0.717 nan 8.360 nan 0.000 0.454 76 E N 0.226 120.430 120.200 0.006 0.000 2.158 76 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 76 E C 2.280 178.880 176.600 0.000 0.000 0.982 76 E CA 0.199 56.606 56.400 0.012 0.000 0.823 76 E CB 0.053 29.775 29.700 0.037 0.000 0.766 76 E HN 0.176 nan 8.360 nan 0.000 0.468 77 L N 0.396 121.623 121.223 0.007 0.000 2.131 77 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 77 L C 2.344 179.204 176.870 -0.016 0.000 1.092 77 L CA 0.613 55.450 54.840 -0.004 0.000 0.759 77 L CB -0.186 41.885 42.059 0.021 0.000 0.903 77 L HN 0.080 nan 8.230 nan 0.000 0.435 78 V N -0.383 119.525 119.914 -0.010 0.000 2.358 78 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 78 V C 2.593 178.675 176.094 -0.020 0.000 1.047 78 V CA 1.558 63.850 62.300 -0.014 0.000 1.035 78 V CB -0.481 31.334 31.823 -0.013 0.000 0.658 78 V HN 0.401 nan 8.190 nan 0.000 0.452 79 R N -0.591 119.896 120.500 -0.020 0.000 2.148 79 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 79 R C 2.037 178.315 176.300 -0.038 0.000 1.103 79 R CA 1.122 57.207 56.100 -0.025 0.000 0.983 79 R CB -0.109 30.179 30.300 -0.020 0.000 0.874 79 R HN 0.444 nan 8.270 nan 0.000 0.451 80 L N -1.698 119.497 121.223 -0.046 0.000 2.446 80 L HA 0.159 4.499 4.340 -0.000 0.000 0.219 80 L C 1.185 178.019 176.870 -0.060 0.000 1.116 80 L CA 0.730 55.529 54.840 -0.068 0.000 0.844 80 L CB 0.560 42.561 42.059 -0.096 0.000 0.970 80 L HN 0.506 nan 8.230 nan 0.000 0.457 81 G N -0.733 108.041 108.800 -0.043 0.000 2.234 81 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.153 81 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.153 81 G C 0.239 175.125 174.900 -0.024 0.000 1.013 81 G CA -0.259 44.821 45.100 -0.033 0.000 0.712 81 G HN 0.316 nan 8.290 nan 0.000 0.491 82 A N 0.425 123.232 122.820 -0.021 0.000 2.450 82 A HA 0.728 5.048 4.320 -0.000 0.000 0.255 82 A C 1.344 178.928 177.584 -0.001 0.000 1.096 82 A CA 0.331 52.365 52.037 -0.006 0.000 0.778 82 A CB 0.407 19.408 19.000 0.003 0.000 1.031 82 A HN 0.220 nan 8.150 nan 0.000 0.494 83 R N 1.399 121.901 120.500 0.004 0.000 2.310 83 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 83 R C -0.635 175.671 176.300 0.009 0.000 0.891 83 R CA 0.617 56.719 56.100 0.004 0.000 1.060 83 R CB 0.493 30.794 30.300 0.002 0.000 1.188 83 R HN 0.475 nan 8.270 nan 0.000 0.607 84 V N 3.199 123.121 119.914 0.014 0.000 2.357 84 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 84 V C -1.268 174.842 176.094 0.027 0.000 1.015 84 V CA -0.707 61.604 62.300 0.018 0.000 0.827 84 V CB 1.581 33.411 31.823 0.012 0.000 1.018 84 V HN -0.040 nan 8.190 nan 0.000 0.432 85 L N 6.016 127.262 121.223 0.039 0.000 2.333 85 L HA 0.740 5.080 4.340 -0.000 0.000 0.280 85 L C -0.271 176.641 176.870 0.070 0.000 1.004 85 L CA -0.508 54.363 54.840 0.052 0.000 0.820 85 L CB 1.873 43.965 42.059 0.056 0.000 1.247 85 L HN 0.292 nan 8.230 nan 0.000 0.416 86 V N 2.506 122.456 119.914 0.061 0.000 2.540 86 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 86 V C 0.143 176.277 176.094 0.067 0.000 1.035 86 V CA -0.808 61.536 62.300 0.074 0.000 0.873 86 V CB 1.856 33.702 31.823 0.039 0.000 0.992 86 V HN 0.741 nan 8.190 nan 0.000 0.428 87 R N 3.385 123.936 120.500 0.086 0.000 2.438 87 R HA 0.525 4.865 4.340 -0.000 0.000 0.287 87 R C -0.609 175.715 176.300 0.040 0.000 1.077 87 R CA -0.233 55.899 56.100 0.052 0.000 1.034 87 R CB 1.116 31.433 30.300 0.027 0.000 0.993 87 R HN 0.661 nan 8.270 nan 0.000 0.459 88 V N 2.095 122.028 119.914 0.031 0.000 2.320 88 V HA 0.726 4.846 4.120 -0.000 0.000 0.268 88 V C 0.053 176.163 176.094 0.025 0.000 1.021 88 V CA -0.295 62.021 62.300 0.027 0.000 0.813 88 V CB 0.808 32.647 31.823 0.028 0.000 1.054 88 V HN 0.874 nan 8.190 nan 0.000 0.444 89 G N 2.712 111.522 108.800 0.016 0.000 3.135 89 G HA2 0.860 4.820 3.960 -0.000 0.000 0.278 89 G HA3 0.860 4.820 3.960 -0.000 0.000 0.278 89 G C -0.410 174.492 174.900 0.003 0.000 1.302 89 G CA -0.039 45.064 45.100 0.005 0.000 0.880 89 G HN 0.879 nan 8.290 nan 0.000 0.574 90 T N -3.011 111.541 114.554 -0.004 0.000 2.940 90 T HA 0.859 5.209 4.350 -0.000 0.000 0.288 90 T C -0.142 174.568 174.700 0.016 0.000 1.045 90 T CA 0.006 62.107 62.100 0.002 0.000 1.018 90 T CB 1.839 70.701 68.868 -0.009 0.000 1.151 90 T HN 1.831 nan 8.240 nan 0.000 0.529 91 A N -0.417 122.423 122.820 0.032 0.000 2.567 91 A HA 0.933 5.253 4.320 -0.000 0.000 0.289 91 A C -0.317 177.313 177.584 0.077 0.000 1.177 91 A CA -0.665 51.407 52.037 0.058 0.000 0.694 91 A CB 1.149 20.175 19.000 0.044 0.000 1.292 91 A HN 1.472 nan 8.150 nan 0.000 0.425 92 G N -0.045 108.823 108.800 0.114 0.000 2.557 92 G HA2 0.696 4.656 3.960 -0.000 0.000 0.310 92 G HA3 0.696 4.656 3.960 -0.000 0.000 0.310 92 G C 0.041 175.017 174.900 0.126 0.000 1.328 92 G CA 0.310 45.468 45.100 0.096 0.000 0.945 92 G HN 1.602 nan 8.290 nan 0.000 0.494 93 A N 1.614 124.485 122.820 0.085 0.000 2.531 93 A HA 0.530 4.850 4.320 -0.000 0.000 0.236 93 A C 1.432 179.091 177.584 0.125 0.000 1.062 93 A CA 0.630 52.724 52.037 0.095 0.000 0.760 93 A CB 0.677 19.711 19.000 0.057 0.000 0.995 93 A HN 1.696 nan 8.150 nan 0.000 0.501 94 A N 2.046 124.973 122.820 0.179 0.000 2.343 94 A HA 0.448 4.768 4.320 -0.000 0.000 0.223 94 A C 1.337 179.002 177.584 0.136 0.000 1.214 94 A CA 0.956 53.128 52.037 0.226 0.000 0.900 94 A CB -0.013 19.251 19.000 0.440 0.000 0.942 94 A HN 0.687 nan 8.150 nan 0.000 0.507 95 S N -0.897 114.859 115.700 0.094 0.000 2.816 95 S HA 0.477 4.947 4.470 -0.000 0.000 0.253 95 S C 1.226 175.850 174.600 0.040 0.000 1.055 95 S CA 0.215 58.452 58.200 0.061 0.000 1.032 95 S CB 0.953 64.184 63.200 0.051 0.000 1.270 95 S HN 0.631 nan 8.310 nan 0.000 0.587 96 S N 0.191 115.908 115.700 0.028 0.000 2.653 96 S HA 0.047 4.517 4.470 -0.000 0.000 0.259 96 S C 0.856 175.465 174.600 0.016 0.000 1.076 96 S CA 0.252 58.463 58.200 0.019 0.000 1.051 96 S CB -0.454 62.754 63.200 0.013 0.000 0.994 96 S HN 0.622 nan 8.310 nan 0.000 0.552 97 D N 2.415 122.825 120.400 0.016 0.000 2.264 97 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 97 D C 0.533 176.840 176.300 0.011 0.000 0.966 97 D CA 0.400 54.407 54.000 0.011 0.000 0.864 97 D CB -0.487 40.318 40.800 0.009 0.000 0.933 97 D HN 0.424 nan 8.370 nan 0.000 0.499 98 L N 0.954 122.188 121.223 0.017 0.000 2.261 98 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 98 L C 0.282 177.163 176.870 0.019 0.000 1.059 98 L CA -0.774 54.078 54.840 0.019 0.000 0.816 98 L CB 1.299 43.374 42.059 0.026 0.000 1.191 98 L HN -0.033 nan 8.230 nan 0.000 0.431 99 A N 5.761 128.590 122.820 0.015 0.000 2.312 99 A HA 0.763 5.083 4.320 -0.000 0.000 0.328 99 A C -2.405 175.188 177.584 0.014 0.000 1.158 99 A CA -1.738 50.307 52.037 0.013 0.000 0.821 99 A CB 0.491 19.497 19.000 0.009 0.000 1.170 99 A HN 0.414 nan 8.150 nan 0.000 0.490 100 P HA 0.213 nan 4.420 nan 0.000 0.266 100 P C 1.166 178.470 177.300 0.007 0.000 1.186 100 P CA 2.151 65.257 63.100 0.010 0.000 0.767 100 P CB 0.554 32.257 31.700 0.006 0.000 0.820 101 G N 0.801 109.605 108.800 0.006 0.000 2.299 101 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.237 101 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.237 101 G C 0.352 175.263 174.900 0.018 0.000 1.027 101 G CA 0.079 45.181 45.100 0.004 0.000 0.619 101 G HN 0.613 nan 8.290 nan 0.000 0.513 102 E N 0.554 120.769 120.200 0.024 0.000 2.418 102 E HA 0.497 4.847 4.350 -0.000 0.000 0.261 102 E C 0.588 177.221 176.600 0.055 0.000 1.070 102 E CA -0.254 56.170 56.400 0.040 0.000 0.931 102 E CB 0.248 29.967 29.700 0.031 0.000 0.954 102 E HN 0.388 nan 8.360 nan 0.000 0.439 103 L N 4.045 125.321 121.223 0.088 0.000 2.352 103 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 103 L C -0.223 176.702 176.870 0.091 0.000 1.034 103 L CA -0.811 54.086 54.840 0.095 0.000 0.806 103 L CB 1.074 43.211 42.059 0.130 0.000 1.244 103 L HN 0.507 nan 8.230 nan 0.000 0.447 104 I N 1.717 122.325 120.570 0.064 0.000 2.512 104 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 104 I C -0.737 175.404 176.117 0.040 0.000 1.069 104 I CA -0.694 60.633 61.300 0.045 0.000 1.056 104 I CB 2.217 40.234 38.000 0.028 0.000 1.229 104 I HN 0.120 nan 8.210 nan 0.000 0.429 105 V N 5.519 125.444 119.914 0.018 0.000 2.353 105 V HA 0.348 4.468 4.120 -0.000 0.000 0.264 105 V C 0.849 177.026 176.094 0.139 0.000 1.049 105 V CA -0.576 61.745 62.300 0.036 0.000 0.896 105 V CB 1.125 32.882 31.823 -0.110 0.000 1.025 105 V HN 0.839 nan 8.190 nan 0.000 0.475 106 A N 4.063 126.994 122.820 0.186 0.000 2.473 106 A HA 0.119 4.439 4.320 -0.000 0.000 0.282 106 A C 1.285 178.983 177.584 0.191 0.000 1.163 106 A CA 0.076 52.228 52.037 0.191 0.000 0.827 106 A CB 0.066 19.202 19.000 0.227 0.000 1.098 106 A HN 0.950 nan 8.150 nan 0.000 0.515 107 Q N 2.548 122.364 119.800 0.026 0.000 2.119 107 Q HA 0.121 4.461 4.340 -0.000 0.000 0.201 107 Q C 0.838 176.652 176.000 -0.311 0.000 0.972 107 Q CA 1.368 56.957 55.803 -0.357 0.000 0.847 107 Q CB 0.056 28.641 28.738 -0.255 0.000 0.903 107 Q HN 0.916 nan 8.270 nan 0.000 0.433 108 G N -1.242 107.522 108.800 -0.060 0.000 2.600 108 G HA2 0.628 4.588 3.960 -0.000 0.000 0.293 108 G HA3 0.628 4.588 3.960 -0.000 0.000 0.293 108 G C -1.992 172.966 174.900 0.096 0.000 1.408 108 G CA -0.259 44.864 45.100 0.040 0.000 0.782 108 G HN 0.186 nan 8.290 nan 0.000 0.482 109 A N -0.120 122.741 122.820 0.067 0.000 2.446 109 A HA 0.626 4.946 4.320 -0.000 0.000 0.282 109 A C -0.387 177.119 177.584 -0.130 0.000 1.102 109 A CA -0.439 51.546 52.037 -0.086 0.000 0.737 109 A CB 1.408 20.289 19.000 -0.197 0.000 1.212 109 A HN 1.392 nan 8.150 nan 0.000 0.434 110 V N 5.215 124.992 119.914 -0.227 0.000 2.475 110 V HA 0.103 4.223 4.120 -0.000 0.000 0.292 110 V C -1.615 174.339 176.094 -0.233 0.000 1.003 110 V CA -0.095 62.043 62.300 -0.270 0.000 1.120 110 V CB 0.491 31.994 31.823 -0.534 0.000 0.937 110 V HN 0.749 nan 8.190 nan 0.000 0.476 111 P HA 0.168 nan 4.420 nan 0.000 0.252 111 P C 0.180 177.446 177.300 -0.057 0.000 1.727 111 P CA 0.034 63.098 63.100 -0.060 0.000 1.134 111 P CB 0.300 32.018 31.700 0.029 0.000 1.876 112 L N 2.012 123.174 121.223 -0.102 0.000 2.653 112 L HA 0.149 4.489 4.340 -0.000 0.000 0.232 112 L C 1.179 178.045 176.870 -0.006 0.000 1.169 112 L CA -0.043 54.771 54.840 -0.043 0.000 0.951 112 L CB -0.305 41.706 42.059 -0.079 0.000 1.181 112 L HN 0.303 nan 8.230 nan 0.000 0.460 113 D N -1.171 119.221 120.400 -0.013 0.000 2.272 113 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 113 D C 0.840 177.146 176.300 0.010 0.000 0.990 113 D CA -0.408 53.593 54.000 0.001 0.000 0.931 113 D CB 2.372 43.165 40.800 -0.010 0.000 1.195 113 D HN -0.038 nan 8.370 nan 0.000 0.477 114 G N -0.062 108.742 108.800 0.007 0.000 2.603 114 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 114 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 114 G C 1.271 176.161 174.900 -0.017 0.000 1.140 114 G CA 0.424 45.522 45.100 -0.002 0.000 0.800 114 G HN 0.543 nan 8.290 nan 0.000 0.533 115 T N 1.415 115.963 114.554 -0.011 0.000 2.708 115 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 115 T C 2.899 177.641 174.700 0.070 0.000 1.037 115 T CA 2.212 64.301 62.100 -0.017 0.000 1.146 115 T CB -0.576 68.308 68.868 0.026 0.000 0.865 115 T HN 0.541 nan 8.240 nan 0.000 0.435 116 T N 1.221 115.838 114.554 0.106 0.000 2.746 116 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 116 T C 1.997 176.748 174.700 0.086 0.000 1.039 116 T CA 1.025 63.206 62.100 0.136 0.000 1.142 116 T CB -0.343 68.565 68.868 0.068 0.000 0.866 116 T HN 0.259 nan 8.240 nan 0.000 0.444 117 R N 1.132 121.656 120.500 0.040 0.000 2.097 117 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 117 R C 2.740 179.041 176.300 0.003 0.000 1.135 117 R CA 2.242 58.354 56.100 0.020 0.000 0.934 117 R CB -0.623 29.685 30.300 0.012 0.000 0.846 117 R HN 0.662 nan 8.270 nan 0.000 0.431 118 Q N -0.720 119.058 119.800 -0.038 0.000 2.135 118 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 118 Q C 1.802 177.751 176.000 -0.084 0.000 0.981 118 Q CA 1.975 57.721 55.803 -0.096 0.000 0.856 118 Q CB -0.188 28.438 28.738 -0.188 0.000 0.902 118 Q HN 0.558 nan 8.270 nan 0.000 0.425 119 Y N -0.336 119.930 120.300 -0.056 0.000 2.263 119 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 119 Y C 1.621 177.466 175.900 -0.092 0.000 1.130 119 Y CA 0.592 58.648 58.100 -0.072 0.000 1.179 119 Y CB 0.323 38.729 38.460 -0.090 0.000 0.998 119 Y HN 0.102 nan 8.280 nan 0.000 0.532 120 L N 0.154 121.413 121.223 0.061 0.000 2.612 120 L HA -0.015 4.325 4.340 -0.000 0.000 0.230 120 L C 0.355 177.224 176.870 -0.003 0.000 1.140 120 L CA 0.486 55.312 54.840 -0.023 0.000 0.896 120 L CB -0.412 41.607 42.059 -0.067 0.000 1.065 120 L HN 0.250 nan 8.230 nan 0.000 0.447 121 E N 0.131 120.335 120.200 0.006 0.000 2.604 121 E HA -0.321 4.029 4.350 -0.000 0.000 0.255 121 E C 1.235 177.837 176.600 0.003 0.000 1.164 121 E CA 0.316 56.716 56.400 0.000 0.000 0.737 121 E CB -1.252 28.449 29.700 0.002 0.000 1.317 121 E HN 0.746 nan 8.360 nan 0.000 0.417 122 G N -0.264 108.540 108.800 0.007 0.000 2.176 122 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.232 122 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.232 122 G C 0.293 175.207 174.900 0.023 0.000 0.986 122 G CA 0.255 45.363 45.100 0.014 0.000 0.643 122 G HN 0.258 nan 8.290 nan 0.000 0.522 123 R N 0.968 121.482 120.500 0.024 0.000 2.582 123 R HA 0.476 4.816 4.340 -0.000 0.000 0.271 123 R C -2.021 174.320 176.300 0.068 0.000 1.078 123 R CA -1.199 54.924 56.100 0.039 0.000 1.127 123 R CB 0.275 30.596 30.300 0.035 0.000 1.038 123 R HN 0.150 nan 8.270 nan 0.000 0.500 124 P HA 0.117 nan 4.420 nan 0.000 0.274 124 P C -1.542 175.884 177.300 0.209 0.000 1.246 124 P CA -0.044 63.120 63.100 0.106 0.000 0.795 124 P CB 0.434 32.175 31.700 0.067 0.000 1.006 125 Y N -0.793 119.508 120.300 0.002 0.000 2.741 125 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 125 Y C -1.703 174.194 175.900 -0.005 0.000 1.226 125 Y CA -1.034 57.066 58.100 0.000 0.000 1.072 125 Y CB 0.903 39.367 38.460 0.007 0.000 1.331 125 Y HN 0.389 nan 8.280 nan 0.000 0.453 126 A N 4.329 126.700 122.820 -0.748 0.000 2.842 126 A HA 0.635 4.955 4.320 -0.000 0.000 0.339 126 A C -3.034 174.194 177.584 -0.593 0.000 1.177 126 A CA -1.635 50.103 52.037 -0.498 0.000 0.797 126 A CB -0.098 18.676 19.000 -0.376 0.000 1.094 126 A HN 0.340 nan 8.150 nan 0.000 0.474 127 P HA 0.303 nan 4.420 nan 0.000 0.266 127 P C -0.263 177.124 177.300 0.146 0.000 1.215 127 P CA 0.199 63.386 63.100 0.145 0.000 0.763 127 P CB 1.012 32.899 31.700 0.311 0.000 0.806 128 V N 1.843 121.733 119.914 -0.041 0.000 2.925 128 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 128 V C -2.581 172.998 176.094 -0.857 0.000 1.104 128 V CA -2.848 59.222 62.300 -0.384 0.000 0.954 128 V CB 2.294 33.914 31.823 -0.339 0.000 1.022 128 V HN 0.284 nan 8.190 nan 0.000 0.427 129 P HA 0.098 nan 4.420 nan 0.000 0.282 129 P C -0.617 176.421 177.300 -0.436 0.000 1.286 129 P CA -0.016 62.429 63.100 -1.091 0.000 0.777 129 P CB 0.624 31.868 31.700 -0.760 0.000 1.184 130 D N 0.071 120.338 120.400 -0.222 0.000 2.350 130 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 130 D C -1.268 175.018 176.300 -0.024 0.000 1.119 130 D CA -1.839 52.104 54.000 -0.095 0.000 0.886 130 D CB 0.998 41.773 40.800 -0.041 0.000 1.195 130 D HN 0.113 nan 8.370 nan 0.000 0.437 131 P HA -0.147 nan 4.420 nan 0.000 0.219 131 P C 0.845 178.221 177.300 0.127 0.000 1.146 131 P CA 0.942 64.094 63.100 0.087 0.000 0.808 131 P CB 0.487 32.212 31.700 0.042 0.000 0.779 132 E N -0.176 120.058 120.200 0.057 0.000 2.046 132 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 132 E C 2.248 178.869 176.600 0.035 0.000 0.982 132 E CA 0.810 57.230 56.400 0.034 0.000 0.800 132 E CB -0.909 28.797 29.700 0.010 0.000 0.756 132 E HN 0.126 nan 8.360 nan 0.000 0.449 133 V N 1.605 121.545 119.914 0.043 0.000 2.270 133 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 133 V C 2.219 178.356 176.094 0.072 0.000 1.043 133 V CA 1.776 64.099 62.300 0.039 0.000 1.014 133 V CB -0.654 31.188 31.823 0.032 0.000 0.645 133 V HN 0.148 nan 8.190 nan 0.000 0.447 134 F N 1.533 121.469 119.950 -0.024 0.000 2.091 134 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 134 F C 2.609 178.475 175.800 0.109 0.000 1.103 134 F CA 2.413 60.422 58.000 0.016 0.000 1.228 134 F CB -0.470 38.518 39.000 -0.020 0.000 0.984 134 F HN -0.050 nan 8.300 nan 0.000 0.477 135 R N 0.336 120.803 120.500 -0.055 0.000 2.083 135 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 135 R C 2.405 178.617 176.300 -0.148 0.000 1.137 135 R CA 1.438 57.451 56.100 -0.145 0.000 0.951 135 R CB -0.753 29.531 30.300 -0.027 0.000 0.851 135 R HN 0.431 nan 8.270 nan 0.000 0.434 136 A N 1.197 123.966 122.820 -0.084 0.000 1.865 136 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 136 A C 2.233 179.765 177.584 -0.087 0.000 1.191 136 A CA 1.429 53.420 52.037 -0.078 0.000 0.623 136 A CB -0.694 18.277 19.000 -0.047 0.000 0.826 136 A HN 0.337 nan 8.150 nan 0.000 0.444 137 L N -2.181 118.995 121.223 -0.079 0.000 1.989 137 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 137 L C 2.619 179.435 176.870 -0.090 0.000 1.071 137 L CA 1.819 56.610 54.840 -0.081 0.000 0.749 137 L CB -0.695 41.333 42.059 -0.051 0.000 0.890 137 L HN 0.750 nan 8.230 nan 0.000 0.431 138 W N 1.550 122.625 121.300 -0.375 0.000 2.325 138 W HA -0.203 4.457 4.660 -0.000 0.000 0.299 138 W C 2.669 179.006 176.519 -0.304 0.000 1.215 138 W CA 1.567 58.672 57.345 -0.399 0.000 1.244 138 W CB -0.434 28.707 29.460 -0.531 0.000 1.140 138 W HN 0.047 nan 8.180 nan 0.000 0.523 139 R N -0.663 119.780 120.500 -0.094 0.000 2.075 139 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 139 R C 2.249 178.474 176.300 -0.125 0.000 1.114 139 R CA 0.956 56.958 56.100 -0.162 0.000 0.972 139 R CB -0.290 29.901 30.300 -0.182 0.000 0.869 139 R HN -0.140 nan 8.270 nan 0.000 0.437 140 R N 0.372 120.798 120.500 -0.124 0.000 2.148 140 R HA 0.037 4.377 4.340 -0.000 0.000 0.227 140 R C 1.945 178.129 176.300 -0.193 0.000 1.103 140 R CA 1.195 57.212 56.100 -0.138 0.000 0.983 140 R CB -0.748 29.477 30.300 -0.124 0.000 0.874 140 R HN 0.220 nan 8.270 nan 0.000 0.451 141 A N 1.071 123.765 122.820 -0.210 0.000 1.832 141 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 141 A C 2.069 179.539 177.584 -0.190 0.000 1.200 141 A CA 1.330 53.192 52.037 -0.291 0.000 0.610 141 A CB -0.528 18.145 19.000 -0.545 0.000 0.842 141 A HN 0.304 nan 8.150 nan 0.000 0.444 142 E N -0.481 119.666 120.200 -0.088 0.000 2.070 142 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 142 E C 2.296 178.906 176.600 0.016 0.000 1.004 142 E CA 1.153 57.619 56.400 0.109 0.000 0.805 142 E CB -0.284 29.488 29.700 0.120 0.000 0.744 142 E HN 0.597 nan 8.360 nan 0.000 0.451 143 A N 0.790 123.574 122.820 -0.061 0.000 1.933 143 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 143 A C 2.110 179.639 177.584 -0.091 0.000 1.175 143 A CA 1.042 53.038 52.037 -0.068 0.000 0.628 143 A CB -0.493 18.457 19.000 -0.083 0.000 0.814 143 A HN 0.178 nan 8.150 nan 0.000 0.444 144 L N -1.414 119.687 121.223 -0.204 0.000 2.395 144 L HA 0.098 4.438 4.340 -0.000 0.000 0.218 144 L C 1.754 178.529 176.870 -0.158 0.000 1.130 144 L CA 0.616 55.244 54.840 -0.354 0.000 0.826 144 L CB -0.314 41.184 42.059 -0.935 0.000 0.941 144 L HN 0.620 nan 8.230 nan 0.000 0.451 145 G N -0.816 107.989 108.800 0.007 0.000 2.136 145 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 145 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 145 G C 0.094 175.244 174.900 0.417 0.000 0.989 145 G CA -0.405 44.814 45.100 0.200 0.000 0.682 145 G HN 0.412 nan 8.290 nan 0.000 0.522 146 Y N 1.508 121.885 120.300 0.130 0.000 2.452 146 Y HA 0.314 4.864 4.550 -0.000 0.000 0.348 146 Y C -1.355 174.689 175.900 0.240 0.000 0.985 146 Y CA -2.194 55.988 58.100 0.138 0.000 1.214 146 Y CB 0.879 39.400 38.460 0.102 0.000 1.136 146 Y HN 0.072 nan 8.280 nan 0.000 0.523 147 P HA -0.072 nan 4.420 nan 0.000 0.262 147 P C -0.793 176.640 177.300 0.222 0.000 1.182 147 P CA 0.993 64.202 63.100 0.180 0.000 0.761 147 P CB 0.707 32.456 31.700 0.081 0.000 0.795 148 H N 1.366 120.476 119.070 0.067 0.000 2.947 148 H HA 0.618 5.174 4.556 -0.000 0.000 0.290 148 H C -0.577 174.744 175.328 -0.012 0.000 1.430 148 H CA -1.061 55.005 56.048 0.030 0.000 1.189 148 H CB 1.170 30.948 29.762 0.026 0.000 1.875 148 H HN 0.243 nan 8.280 nan 0.000 0.568 149 R N 0.319 120.848 120.500 0.048 0.000 2.686 149 R HA 0.530 4.870 4.340 -0.000 0.000 0.283 149 R C -1.216 175.050 176.300 -0.055 0.000 0.978 149 R CA -1.093 54.980 56.100 -0.046 0.000 0.897 149 R CB 2.685 32.971 30.300 -0.022 0.000 1.192 149 R HN 0.438 nan 8.270 nan 0.000 0.457 150 V N 2.151 121.969 119.914 -0.159 0.000 2.325 150 V HA 0.725 4.845 4.120 -0.000 0.000 0.280 150 V C 0.363 176.371 176.094 -0.142 0.000 1.016 150 V CA -0.226 61.922 62.300 -0.254 0.000 0.818 150 V CB 1.286 32.675 31.823 -0.722 0.000 1.019 150 V HN 1.012 nan 8.190 nan 0.000 0.434 151 G N 4.009 112.773 108.800 -0.061 0.000 2.604 151 G HA2 0.537 4.497 3.960 -0.000 0.000 0.242 151 G HA3 0.537 4.497 3.960 -0.000 0.000 0.242 151 G C -1.626 173.253 174.900 -0.035 0.000 1.208 151 G CA -0.690 44.383 45.100 -0.046 0.000 0.912 151 G HN 0.427 nan 8.290 nan 0.000 0.502 152 L N 0.695 121.891 121.223 -0.044 0.000 2.344 152 L HA 0.701 5.041 4.340 -0.000 0.000 0.272 152 L C 0.847 177.653 176.870 -0.106 0.000 1.035 152 L CA -0.871 53.928 54.840 -0.068 0.000 0.807 152 L CB 1.828 43.843 42.059 -0.073 0.000 1.237 152 L HN 0.604 nan 8.230 nan 0.000 0.442 153 V N -0.425 119.396 119.914 -0.156 0.000 4.850 153 V HA 1.008 5.127 4.120 -0.000 0.000 0.283 153 V C -0.504 175.336 176.094 -0.424 0.000 1.437 153 V CA -0.451 61.704 62.300 -0.241 0.000 0.825 153 V CB 1.392 33.110 31.823 -0.175 0.000 1.338 153 V HN 0.842 nan 8.190 nan 0.000 0.445 154 A N -0.327 122.192 122.820 -0.501 0.000 2.547 154 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 154 A C -0.713 176.616 177.584 -0.424 0.000 1.061 154 A CA -0.128 51.522 52.037 -0.644 0.000 0.808 154 A CB 1.027 19.292 19.000 -1.226 0.000 1.304 154 A HN 0.908 nan 8.150 nan 0.000 0.393 155 S N 2.493 118.015 115.700 -0.297 0.000 2.512 155 S HA 0.416 4.886 4.470 -0.000 0.000 0.291 155 S C 0.173 174.716 174.600 -0.094 0.000 1.151 155 S CA -0.420 57.681 58.200 -0.164 0.000 1.120 155 S CB 0.190 63.295 63.200 -0.157 0.000 1.029 155 S HN 0.783 nan 8.310 nan 0.000 0.485 156 E N 1.795 121.987 120.200 -0.013 0.000 2.292 156 E HA 0.432 4.782 4.350 -0.000 0.000 0.258 156 E C -0.570 176.058 176.600 0.047 0.000 1.115 156 E CA -0.780 55.647 56.400 0.045 0.000 0.929 156 E CB 0.637 30.422 29.700 0.141 0.000 1.161 156 E HN 0.128 nan 8.360 nan 0.000 0.453 157 D N -0.507 119.926 120.400 0.055 0.000 2.514 157 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 157 D C -0.108 176.236 176.300 0.074 0.000 1.036 157 D CA 0.410 54.441 54.000 0.052 0.000 0.911 157 D CB 0.428 41.252 40.800 0.040 0.000 1.145 157 D HN 0.495 nan 8.370 nan 0.000 0.495 158 A N 0.875 123.740 122.820 0.075 0.000 2.650 158 A HA 0.229 4.549 4.320 -0.000 0.000 0.320 158 A C 0.584 178.200 177.584 0.054 0.000 1.466 158 A CA -0.477 51.611 52.037 0.084 0.000 1.099 158 A CB -0.623 18.420 19.000 0.071 0.000 1.136 158 A HN 0.069 nan 8.150 nan 0.000 0.532 159 F N 2.573 122.471 119.950 -0.086 0.000 2.091 159 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 159 F C 1.230 176.829 175.800 -0.335 0.000 1.103 159 F CA 2.169 60.016 58.000 -0.255 0.000 1.228 159 F CB -0.178 38.576 39.000 -0.409 0.000 0.984 159 F HN 0.676 nan 8.300 nan 0.000 0.477 160 Y N -0.537 119.746 120.300 -0.029 0.000 2.471 160 Y HA 0.290 4.840 4.550 -0.000 0.000 0.286 160 Y C 1.982 177.817 175.900 -0.109 0.000 1.188 160 Y CA 0.071 58.101 58.100 -0.117 0.000 1.286 160 Y CB -0.565 37.915 38.460 0.033 0.000 1.072 160 Y HN 0.165 nan 8.280 nan 0.000 0.517 161 A N -0.142 122.680 122.820 0.003 0.000 1.861 161 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 161 A C 1.483 179.036 177.584 -0.051 0.000 1.199 161 A CA 0.921 52.962 52.037 0.006 0.000 0.613 161 A CB -1.066 17.952 19.000 0.030 0.000 0.846 161 A HN 0.288 nan 8.150 nan 0.000 0.446 162 T N 0.742 115.220 114.554 -0.126 0.000 2.946 162 T HA 0.393 4.743 4.350 -0.000 0.000 0.311 162 T C 0.277 174.859 174.700 -0.197 0.000 1.063 162 T CA 0.299 62.295 62.100 -0.175 0.000 1.139 162 T CB 0.336 68.984 68.868 -0.366 0.000 0.994 162 T HN 0.662 nan 8.240 nan 0.000 0.547 163 T N -0.626 113.845 114.554 -0.137 0.000 2.942 163 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 163 T C -2.207 172.422 174.700 -0.118 0.000 1.044 163 T CA -2.253 59.780 62.100 -0.112 0.000 1.023 163 T CB 1.635 70.470 68.868 -0.055 0.000 1.123 163 T HN 0.210 nan 8.240 nan 0.000 0.512 164 P HA -0.119 nan 4.420 nan 0.000 0.215 164 P C 1.459 178.739 177.300 -0.034 0.000 1.157 164 P CA 1.162 64.219 63.100 -0.072 0.000 0.874 164 P CB 0.141 31.811 31.700 -0.050 0.000 0.790 165 E N 0.289 120.474 120.200 -0.026 0.000 2.038 165 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 165 E C 1.905 178.508 176.600 0.006 0.000 1.000 165 E CA 1.288 57.681 56.400 -0.012 0.000 0.803 165 E CB -0.391 29.299 29.700 -0.017 0.000 0.750 165 E HN 0.245 nan 8.360 nan 0.000 0.448 166 E N -0.087 120.118 120.200 0.008 0.000 2.118 166 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 166 E C 1.975 178.672 176.600 0.162 0.000 0.992 166 E CA 0.916 57.348 56.400 0.053 0.000 0.804 166 E CB -0.138 29.600 29.700 0.062 0.000 0.741 166 E HN 0.405 nan 8.360 nan 0.000 0.458 167 A N 1.115 124.003 122.820 0.114 0.000 1.968 167 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 167 A C 2.018 179.753 177.584 0.252 0.000 1.169 167 A CA 0.821 52.998 52.037 0.233 0.000 0.638 167 A CB -0.230 18.756 19.000 -0.024 0.000 0.812 167 A HN 0.056 nan 8.150 nan 0.000 0.446 168 R N -0.464 120.105 120.500 0.116 0.000 2.083 168 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 168 R C 2.502 178.844 176.300 0.070 0.000 1.137 168 R CA 1.376 57.522 56.100 0.077 0.000 0.951 168 R CB -0.442 29.871 30.300 0.022 0.000 0.851 168 R HN 0.515 nan 8.270 nan 0.000 0.434 169 A N -0.012 122.830 122.820 0.036 0.000 1.877 169 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 169 A C 1.899 179.489 177.584 0.010 0.000 1.186 169 A CA 1.221 53.221 52.037 -0.062 0.000 0.620 169 A CB -1.001 17.924 19.000 -0.125 0.000 0.822 169 A HN 0.530 nan 8.150 nan 0.000 0.443 170 W N -0.331 121.072 121.300 0.170 0.000 2.350 170 W HA -0.108 4.552 4.660 -0.000 0.000 0.289 170 W C 2.669 179.279 176.519 0.152 0.000 1.215 170 W CA 1.052 58.546 57.345 0.249 0.000 1.236 170 W CB 0.079 29.716 29.460 0.296 0.000 1.130 170 W HN 0.438 nan 8.180 nan 0.000 0.541 171 A N 0.271 123.295 122.820 0.341 0.000 1.972 171 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 171 A C 1.849 179.494 177.584 0.101 0.000 1.169 171 A CA 1.210 53.364 52.037 0.195 0.000 0.635 171 A CB -0.595 18.490 19.000 0.142 0.000 0.810 171 A HN 0.290 nan 8.150 nan 0.000 0.446 172 R N -2.023 118.476 120.500 -0.002 0.000 2.285 172 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 172 R C 0.863 177.060 176.300 -0.172 0.000 1.068 172 R CA 0.988 57.001 56.100 -0.144 0.000 1.004 172 R CB -0.227 29.894 30.300 -0.298 0.000 0.873 172 R HN 0.664 nan 8.270 nan 0.000 0.467 173 Y N -1.085 119.286 120.300 0.118 0.000 2.478 173 Y HA 0.204 4.754 4.550 -0.000 0.000 0.261 173 Y C 1.703 177.673 175.900 0.116 0.000 1.127 173 Y CA 0.534 58.715 58.100 0.135 0.000 1.288 173 Y CB 0.992 39.604 38.460 0.254 0.000 1.084 173 Y HN 0.236 nan 8.280 nan 0.000 0.530 174 G N -0.886 108.045 108.800 0.218 0.000 2.260 174 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.179 174 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.179 174 G C -0.293 174.650 174.900 0.072 0.000 1.002 174 G CA -0.139 45.032 45.100 0.119 0.000 0.677 174 G HN 0.003 nan 8.290 nan 0.000 0.486 175 V N 1.997 121.970 119.914 0.098 0.000 2.572 175 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 175 V C 1.722 177.818 176.094 0.003 0.000 1.039 175 V CA 0.581 62.860 62.300 -0.034 0.000 1.055 175 V CB 1.387 33.124 31.823 -0.143 0.000 0.969 175 V HN 0.297 nan 8.190 nan 0.000 0.482 176 L N 3.990 125.190 121.223 -0.039 0.000 2.316 176 L HA 0.546 4.886 4.340 -0.000 0.000 0.207 176 L C 0.849 177.744 176.870 0.042 0.000 1.070 176 L CA 1.044 55.889 54.840 0.009 0.000 0.820 176 L CB -0.031 42.025 42.059 -0.006 0.000 0.992 176 L HN 0.769 nan 8.230 nan 0.000 0.466 177 A N -1.358 121.459 122.820 -0.006 0.000 2.581 177 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 177 A C -1.947 175.636 177.584 -0.002 0.000 1.119 177 A CA -0.430 51.668 52.037 0.103 0.000 0.670 177 A CB 0.786 19.831 19.000 0.075 0.000 1.280 177 A HN -0.102 nan 8.150 nan 0.000 0.425 178 F N 0.530 120.446 119.950 -0.057 0.000 2.495 178 F HA 0.620 5.147 4.527 -0.000 0.000 0.327 178 F C 0.559 176.329 175.800 -0.050 0.000 1.103 178 F CA -0.142 57.809 58.000 -0.080 0.000 0.949 178 F CB 2.266 41.213 39.000 -0.089 0.000 1.142 178 F HN 0.846 nan 8.300 nan 0.000 0.457 179 E N 0.905 121.142 120.200 0.060 0.000 2.431 179 E HA 0.720 5.070 4.350 -0.000 0.000 0.240 179 E C -0.956 175.653 176.600 0.015 0.000 0.867 179 E CA -0.785 55.632 56.400 0.028 0.000 0.888 179 E CB 1.625 31.301 29.700 -0.039 0.000 1.739 179 E HN 0.491 nan 8.360 nan 0.000 0.413 180 M N -0.503 119.085 119.600 -0.020 0.000 3.340 180 M HA 0.332 4.812 4.480 -0.000 0.000 0.471 180 M C -0.707 175.560 176.300 -0.055 0.000 1.550 180 M CA 0.201 55.487 55.300 -0.023 0.000 0.754 180 M CB 0.849 33.454 32.600 0.008 0.000 1.485 180 M HN 0.570 nan 8.290 nan 0.000 0.530 181 E N -0.410 119.732 120.200 -0.097 0.000 2.624 181 E HA 0.304 4.654 4.350 -0.000 0.000 0.192 181 E C 1.647 178.124 176.600 -0.205 0.000 0.961 181 E CA 0.661 56.995 56.400 -0.111 0.000 1.632 181 E CB 0.075 29.728 29.700 -0.078 0.000 2.082 181 E HN 0.307 nan 8.360 nan 0.000 1.040 182 A N 1.349 123.987 122.820 -0.303 0.000 1.903 182 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 182 A C 2.262 179.343 177.584 -0.839 0.000 1.191 182 A CA 2.720 54.376 52.037 -0.636 0.000 0.638 182 A CB -1.096 17.524 19.000 -0.633 0.000 0.823 182 A HN 0.335 nan 8.150 nan 0.000 0.451 183 S N 0.228 115.651 115.700 -0.462 0.000 2.359 183 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 183 S C 2.122 176.651 174.600 -0.119 0.000 1.035 183 S CA 1.857 59.903 58.200 -0.255 0.000 1.018 183 S CB -0.873 62.251 63.200 -0.125 0.000 0.876 183 S HN 1.102 nan 8.310 nan 0.000 0.448 184 A N 1.813 124.572 122.820 -0.101 0.000 1.898 184 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 184 A C 2.263 179.832 177.584 -0.026 0.000 1.181 184 A CA 1.449 53.471 52.037 -0.025 0.000 0.620 184 A CB -0.987 18.020 19.000 0.012 0.000 0.819 184 A HN 0.569 nan 8.150 nan 0.000 0.442 185 L N -0.425 120.756 121.223 -0.071 0.000 2.013 185 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 185 L C 2.285 179.281 176.870 0.211 0.000 1.073 185 L CA 2.030 56.883 54.840 0.022 0.000 0.753 185 L CB -0.824 41.224 42.059 -0.019 0.000 0.890 185 L HN 0.501 nan 8.230 nan 0.000 0.432 186 F N -1.793 118.158 119.950 0.001 0.000 2.146 186 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 186 F C 2.329 178.152 175.800 0.039 0.000 1.096 186 F CA 0.522 58.533 58.000 0.019 0.000 1.275 186 F CB -0.348 38.666 39.000 0.023 0.000 1.008 186 F HN 0.268 nan 8.300 nan 0.000 0.480 187 L N 1.097 122.456 121.223 0.225 0.000 1.948 187 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 187 L C 2.141 178.971 176.870 -0.067 0.000 1.074 187 L CA 1.740 56.616 54.840 0.061 0.000 0.753 187 L CB -1.102 40.906 42.059 -0.085 0.000 0.888 187 L HN 0.055 nan 8.230 nan 0.000 0.432 188 L N -0.197 120.936 121.223 -0.149 0.000 2.081 188 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 188 L C 2.550 179.375 176.870 -0.075 0.000 1.080 188 L CA 1.342 56.063 54.840 -0.197 0.000 0.754 188 L CB -1.593 40.348 42.059 -0.196 0.000 0.893 188 L HN 0.571 nan 8.230 nan 0.000 0.433 189 G N -0.264 108.541 108.800 0.008 0.000 2.529 189 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 189 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 189 G C 1.764 176.668 174.900 0.006 0.000 1.177 189 G CA 0.582 45.700 45.100 0.030 0.000 0.773 189 G HN 0.170 nan 8.290 nan 0.000 0.573 190 R N -0.327 120.187 120.500 0.022 0.000 2.062 190 R HA 0.166 4.506 4.340 -0.000 0.000 0.229 190 R C 2.778 179.069 176.300 -0.015 0.000 1.128 190 R CA 0.870 56.981 56.100 0.020 0.000 0.960 190 R CB -0.866 29.485 30.300 0.084 0.000 0.855 190 R HN 0.408 nan 8.270 nan 0.000 0.432 191 M N 0.308 119.874 119.600 -0.057 0.000 2.144 191 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 191 M C 1.467 177.722 176.300 -0.075 0.000 1.067 191 M CA 1.676 56.918 55.300 -0.097 0.000 1.095 191 M CB -0.045 32.437 32.600 -0.196 0.000 1.365 191 M HN -0.062 nan 8.290 nan 0.000 0.406 192 R N -0.333 120.126 120.500 -0.069 0.000 2.393 192 R HA 0.211 4.551 4.340 -0.000 0.000 0.244 192 R C 0.674 176.957 176.300 -0.029 0.000 0.920 192 R CA 0.604 56.674 56.100 -0.050 0.000 1.076 192 R CB 0.089 30.356 30.300 -0.056 0.000 1.119 192 R HN 0.538 nan 8.270 nan 0.000 0.524 193 G N 1.764 110.550 108.800 -0.023 0.000 2.298 193 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 193 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 193 G C 0.059 174.952 174.900 -0.011 0.000 1.075 193 G CA 0.523 45.615 45.100 -0.014 0.000 0.960 193 G HN 0.278 nan 8.290 nan 0.000 0.502 194 V N -3.879 116.030 119.914 -0.008 0.000 2.962 194 V HA 0.873 4.993 4.120 -0.000 0.000 0.313 194 V C 0.151 176.246 176.094 0.001 0.000 1.099 194 V CA -2.028 60.271 62.300 -0.002 0.000 0.971 194 V CB 1.708 33.531 31.823 0.000 0.000 1.028 194 V HN 0.390 nan 8.190 nan 0.000 0.430 195 R N 1.998 122.500 120.500 0.003 0.000 2.265 195 R HA 0.674 5.014 4.340 -0.000 0.000 0.314 195 R C -0.015 176.295 176.300 0.017 0.000 1.053 195 R CA 0.061 56.162 56.100 0.001 0.000 0.931 195 R CB 1.375 31.675 30.300 0.000 0.000 1.024 195 R HN 1.039 nan 8.270 nan 0.000 0.457 196 T N -1.047 113.516 114.554 0.015 0.000 2.916 196 T HA 0.826 5.176 4.350 -0.000 0.000 0.292 196 T C 0.067 174.801 174.700 0.055 0.000 1.055 196 T CA -0.923 61.222 62.100 0.074 0.000 1.009 196 T CB 2.426 71.396 68.868 0.171 0.000 1.118 196 T HN 0.640 nan 8.240 nan 0.000 0.497 197 G N -0.714 108.189 108.800 0.170 0.000 2.682 197 G HA2 0.824 4.784 3.960 -0.000 0.000 0.290 197 G HA3 0.824 4.784 3.960 -0.000 0.000 0.290 197 G C -1.757 173.344 174.900 0.334 0.000 1.425 197 G CA -0.641 44.579 45.100 0.200 0.000 0.807 197 G HN 1.307 nan 8.290 nan 0.000 0.482 198 A N -0.185 122.833 122.820 0.330 0.000 2.513 198 A HA 0.717 5.037 4.320 -0.000 0.000 0.296 198 A C -1.515 176.165 177.584 0.161 0.000 1.052 198 A CA -0.394 51.783 52.037 0.233 0.000 0.714 198 A CB 1.280 20.411 19.000 0.219 0.000 1.279 198 A HN 1.331 nan 8.150 nan 0.000 0.397 199 I N 2.507 123.130 120.570 0.088 0.000 2.545 199 I HA 0.770 4.940 4.170 -0.000 0.000 0.292 199 I C -1.670 174.472 176.117 0.042 0.000 1.040 199 I CA -1.256 60.079 61.300 0.059 0.000 1.068 199 I CB 1.590 39.609 38.000 0.032 0.000 1.251 199 I HN 0.653 nan 8.210 nan 0.000 0.424 200 L N 6.953 128.199 121.223 0.039 0.000 2.388 200 L HA 0.782 5.122 4.340 -0.000 0.000 0.264 200 L C -0.614 176.276 176.870 0.033 0.000 0.998 200 L CA -0.654 54.203 54.840 0.029 0.000 0.817 200 L CB 1.974 44.044 42.059 0.019 0.000 1.338 200 L HN 0.616 nan 8.230 nan 0.000 0.414 201 A N 1.901 124.736 122.820 0.025 0.000 2.287 201 A HA 0.689 5.009 4.320 -0.000 0.000 0.317 201 A C -0.451 177.145 177.584 0.020 0.000 1.220 201 A CA -0.567 51.485 52.037 0.025 0.000 0.835 201 A CB 1.021 20.030 19.000 0.015 0.000 1.180 201 A HN 0.406 nan 8.150 nan 0.000 0.500 202 V N 3.534 123.463 119.914 0.025 0.000 2.450 202 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 202 V C 1.343 177.447 176.094 0.017 0.000 1.019 202 V CA 1.092 63.408 62.300 0.026 0.000 1.062 202 V CB 0.530 32.370 31.823 0.029 0.000 0.979 202 V HN 1.067 nan 8.190 nan 0.000 0.477 203 S N 3.529 119.239 115.700 0.017 0.000 2.572 203 S HA 0.237 4.707 4.470 -0.000 0.000 0.228 203 S C 0.327 174.935 174.600 0.015 0.000 0.963 203 S CA -0.135 58.069 58.200 0.007 0.000 0.939 203 S CB -0.368 62.831 63.200 -0.002 0.000 0.804 203 S HN 1.017 nan 8.310 nan 0.000 0.480 204 N N 0.263 118.977 118.700 0.022 0.000 4.844 204 N HA -0.011 4.729 4.740 -0.000 0.000 0.209 204 N C -1.778 173.746 175.510 0.024 0.000 1.196 204 N CA -0.717 52.347 53.050 0.022 0.000 0.770 204 N CB 0.737 39.241 38.487 0.029 0.000 1.559 204 N HN 0.244 nan 8.380 nan 0.000 0.471 205 R N 0.749 121.257 120.500 0.014 0.000 2.532 205 R HA 0.565 4.905 4.340 -0.000 0.000 0.295 205 R C 0.004 176.294 176.300 -0.016 0.000 0.968 205 R CA -0.725 55.380 56.100 0.008 0.000 0.916 205 R CB 0.905 31.210 30.300 0.008 0.000 1.124 205 R HN 0.573 nan 8.270 nan 0.000 0.463 206 I N 3.987 124.533 120.570 -0.040 0.000 2.668 206 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 206 I C 1.212 177.280 176.117 -0.081 0.000 1.168 206 I CA 1.521 62.758 61.300 -0.106 0.000 1.424 206 I CB 0.934 38.817 38.000 -0.195 0.000 1.377 206 I HN 1.113 nan 8.210 nan 0.000 0.560 207 G N 4.718 113.468 108.800 -0.083 0.000 2.480 207 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.193 207 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.193 207 G C -0.216 174.669 174.900 -0.025 0.000 1.004 207 G CA -0.615 44.454 45.100 -0.053 0.000 0.696 207 G HN 0.574 nan 8.290 nan 0.000 0.478 208 D N 1.212 121.603 120.400 -0.015 0.000 2.217 208 D HA 0.485 5.125 4.640 -0.000 0.000 0.243 208 D C -1.974 174.346 176.300 0.032 0.000 1.054 208 D CA -1.248 52.757 54.000 0.008 0.000 0.838 208 D CB 1.945 42.750 40.800 0.008 0.000 1.162 208 D HN -0.023 nan 8.370 nan 0.000 0.472 209 P HA 0.039 nan 4.420 nan 0.000 0.251 209 P C -0.293 177.055 177.300 0.081 0.000 1.251 209 P CA 0.813 63.962 63.100 0.081 0.000 0.763 209 P CB 0.519 32.258 31.700 0.064 0.000 1.067 210 E N -2.373 117.863 120.200 0.060 0.000 2.442 210 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 210 E C -0.178 176.444 176.600 0.037 0.000 1.002 210 E CA -0.940 55.488 56.400 0.046 0.000 0.864 210 E CB 0.952 30.668 29.700 0.028 0.000 1.573 210 E HN -0.169 nan 8.360 nan 0.000 0.456 211 L N 0.191 121.426 121.223 0.020 0.000 2.928 211 L HA 0.662 5.002 4.340 -0.000 0.000 0.162 211 L C 0.225 177.097 176.870 0.003 0.000 1.540 211 L CA -0.556 54.289 54.840 0.008 0.000 1.836 211 L CB 0.074 42.127 42.059 -0.009 0.000 2.626 211 L HN 0.511 nan 8.230 nan 0.000 0.549 212 A N -1.179 121.637 122.820 -0.008 0.000 2.356 212 A HA 0.627 4.947 4.320 -0.000 0.000 0.323 212 A C -2.470 175.105 177.584 -0.016 0.000 1.119 212 A CA -1.614 50.418 52.037 -0.009 0.000 0.790 212 A CB 0.617 19.611 19.000 -0.010 0.000 1.273 212 A HN 0.343 nan 8.150 nan 0.000 0.452 213 P HA 0.032 nan 4.420 nan 0.000 0.242 213 P C -1.917 175.370 177.300 -0.022 0.000 1.116 213 P CA -0.145 62.947 63.100 -0.014 0.000 0.954 213 P CB -0.223 31.471 31.700 -0.010 0.000 0.908 214 P HA -0.389 nan 4.420 nan 0.000 0.227 214 P C 1.595 178.867 177.300 -0.046 0.000 0.926 214 P CA 2.265 65.340 63.100 -0.042 0.000 1.077 214 P CB -0.315 31.364 31.700 -0.034 0.000 0.699 215 E N -0.680 119.501 120.200 -0.031 0.000 2.085 215 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 215 E C 1.824 178.407 176.600 -0.028 0.000 0.994 215 E CA 2.222 58.606 56.400 -0.027 0.000 0.801 215 E CB -1.313 28.378 29.700 -0.015 0.000 0.743 215 E HN 0.167 nan 8.360 nan 0.000 0.453 216 V N 1.773 121.672 119.914 -0.024 0.000 2.233 216 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 216 V C 2.674 178.752 176.094 -0.027 0.000 1.050 216 V CA 2.026 64.313 62.300 -0.021 0.000 1.010 216 V CB -0.976 30.838 31.823 -0.015 0.000 0.637 216 V HN 0.197 nan 8.190 nan 0.000 0.444 217 L N 0.047 121.250 121.223 -0.033 0.000 2.056 217 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 217 L C 2.490 179.321 176.870 -0.066 0.000 1.078 217 L CA 2.096 56.911 54.840 -0.041 0.000 0.749 217 L CB -0.913 41.119 42.059 -0.044 0.000 0.901 217 L HN 0.380 nan 8.230 nan 0.000 0.433 218 Q N 0.051 119.798 119.800 -0.088 0.000 2.181 218 Q HA -0.277 4.063 4.340 -0.000 0.000 0.205 218 Q C 2.084 178.033 176.000 -0.084 0.000 0.980 218 Q CA 2.076 57.797 55.803 -0.138 0.000 0.862 218 Q CB -0.266 28.388 28.738 -0.140 0.000 0.905 218 Q HN 0.682 nan 8.270 nan 0.000 0.429 219 E N -1.003 119.175 120.200 -0.038 0.000 2.028 219 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 219 E C 1.851 178.451 176.600 -0.000 0.000 0.988 219 E CA 1.719 58.114 56.400 -0.008 0.000 0.799 219 E CB -1.069 28.613 29.700 -0.030 0.000 0.755 219 E HN 0.382 nan 8.360 nan 0.000 0.447 220 G N 0.664 109.456 108.800 -0.014 0.000 2.553 220 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 220 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 220 G C 1.763 176.682 174.900 0.030 0.000 1.195 220 G CA 1.648 46.752 45.100 0.008 0.000 0.779 220 G HN 0.276 nan 8.290 nan 0.000 0.577 221 V N 0.699 120.606 119.914 -0.011 0.000 2.453 221 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 221 V C 2.772 178.926 176.094 0.100 0.000 1.068 221 V CA 2.313 64.604 62.300 -0.016 0.000 1.070 221 V CB -0.511 31.217 31.823 -0.158 0.000 0.664 221 V HN 0.429 nan 8.190 nan 0.000 0.461 222 R N -0.159 120.437 120.500 0.159 0.000 2.055 222 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 222 R C 2.639 179.132 176.300 0.322 0.000 1.135 222 R CA 1.107 57.458 56.100 0.419 0.000 0.959 222 R CB -0.146 30.407 30.300 0.422 0.000 0.854 222 R HN 0.403 nan 8.270 nan 0.000 0.431 223 R N 0.335 120.962 120.500 0.212 0.000 2.096 223 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 223 R C 2.437 178.899 176.300 0.271 0.000 1.139 223 R CA 2.183 58.461 56.100 0.297 0.000 0.952 223 R CB -0.511 29.876 30.300 0.145 0.000 0.854 223 R HN 0.340 nan 8.270 nan 0.000 0.436 224 M N 0.758 120.457 119.600 0.164 0.000 2.110 224 M HA -0.225 4.255 4.480 -0.000 0.000 0.257 224 M C 2.119 178.436 176.300 0.028 0.000 1.071 224 M CA 1.944 57.298 55.300 0.090 0.000 1.096 224 M CB -0.161 32.479 32.600 0.066 0.000 1.300 224 M HN 0.034 nan 8.290 nan 0.000 0.411 225 V N 0.647 120.572 119.914 0.018 0.000 2.453 225 V HA -0.307 3.813 4.120 -0.000 0.000 0.252 225 V C 2.298 178.185 176.094 -0.346 0.000 1.068 225 V CA 2.418 64.619 62.300 -0.166 0.000 1.070 225 V CB -1.121 30.585 31.823 -0.194 0.000 0.664 225 V HN 0.629 nan 8.190 nan 0.000 0.461 226 E N 0.129 120.230 120.200 -0.165 0.000 2.028 226 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 226 E C 2.256 178.772 176.600 -0.141 0.000 0.984 226 E CA 1.591 57.917 56.400 -0.123 0.000 0.800 226 E CB -0.037 29.765 29.700 0.171 0.000 0.758 226 E HN 0.391 nan 8.360 nan 0.000 0.448 227 V N 1.792 121.662 119.914 -0.074 0.000 2.324 227 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 227 V C 2.482 178.500 176.094 -0.126 0.000 1.060 227 V CA 1.893 64.128 62.300 -0.109 0.000 1.042 227 V CB -1.013 30.758 31.823 -0.086 0.000 0.650 227 V HN 0.460 nan 8.190 nan 0.000 0.450 228 A N 0.114 122.857 122.820 -0.128 0.000 1.837 228 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 228 A C 2.197 179.668 177.584 -0.188 0.000 1.210 228 A CA 2.292 54.252 52.037 -0.128 0.000 0.632 228 A CB -0.877 18.051 19.000 -0.121 0.000 0.843 228 A HN 0.449 nan 8.150 nan 0.000 0.448 229 L N -0.439 120.596 121.223 -0.313 0.000 2.030 229 L HA -0.320 4.020 4.340 -0.000 0.000 0.222 229 L C 2.763 179.419 176.870 -0.358 0.000 1.082 229 L CA 2.071 56.635 54.840 -0.461 0.000 0.785 229 L CB -0.841 40.663 42.059 -0.926 0.000 0.895 229 L HN 0.499 nan 8.230 nan 0.000 0.439 230 E N -0.141 119.891 120.200 -0.280 0.000 2.118 230 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 230 E C 2.255 178.809 176.600 -0.077 0.000 0.992 230 E CA 1.366 57.703 56.400 -0.105 0.000 0.804 230 E CB -0.217 29.450 29.700 -0.056 0.000 0.741 230 E HN 0.581 nan 8.360 nan 0.000 0.458 231 A N 1.779 124.541 122.820 -0.096 0.000 1.877 231 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 231 A C 2.675 180.228 177.584 -0.051 0.000 1.186 231 A CA 2.030 54.026 52.037 -0.069 0.000 0.620 231 A CB -0.996 17.963 19.000 -0.068 0.000 0.822 231 A HN 0.191 nan 8.150 nan 0.000 0.443 232 V N -1.712 118.166 119.914 -0.060 0.000 2.255 232 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 232 V C 2.284 178.367 176.094 -0.018 0.000 1.051 232 V CA 2.009 64.287 62.300 -0.036 0.000 1.018 232 V CB -1.428 30.370 31.823 -0.042 0.000 0.641 232 V HN 0.285 nan 8.190 nan 0.000 0.445 233 L N 0.733 121.947 121.223 -0.014 0.000 2.197 233 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 233 L C 2.700 179.577 176.870 0.013 0.000 1.095 233 L CA 2.061 56.914 54.840 0.023 0.000 0.764 233 L CB -1.095 41.005 42.059 0.069 0.000 0.897 233 L HN 0.497 nan 8.230 nan 0.000 0.436 234 E N -0.706 119.492 120.200 -0.004 0.000 2.028 234 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 234 E C 1.166 177.761 176.600 -0.009 0.000 0.984 234 E CA 0.990 57.384 56.400 -0.009 0.000 0.800 234 E CB -0.284 29.402 29.700 -0.024 0.000 0.758 234 E HN 0.391 nan 8.360 nan 0.000 0.448 235 V N 0.000 119.907 119.914 -0.011 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.295 62.300 -0.007 0.000 1.235 235 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556