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 2zct_1_E DATA FIRST_RESID 5 DATA SEQUENCE IPLIGERFPE MEVTTDHGVI KLPDHYVSQG KWFVLFSHPA DFTPVXTTEF DATA SEQUENCE VSFARRYEDF QRLGVDLIGL SVDSVFSHIK WKEWIERHIG VRIPFPIIAD DATA SEQUENCE PQGTVARRLG LLXXXXATHT VRGVFIVDAR GVIRTMLYYP MELGRLVDEI DATA SEQUENCE LRIVKALKLG DSLKRAVPAD WPNNEIIGEG LIVPPPTTED QARARMESGQ DATA SEQUENCE YRSLDWWFCW DTPASRDDVE EARRYLRRAA EKPAKLLYEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.174 176.117 0.094 0.000 1.063 5 I CA 0.000 61.356 61.300 0.094 0.000 1.566 5 I CB 0.000 38.019 38.000 0.031 0.000 1.214 6 P HA 0.416 nan 4.420 nan 0.000 0.271 6 P C -0.372 177.003 177.300 0.125 0.000 1.220 6 P CA 0.195 63.331 63.100 0.060 0.000 0.768 6 P CB 1.278 32.957 31.700 -0.036 0.000 0.848 7 L N 3.728 124.998 121.223 0.078 0.000 2.456 7 L HA 0.207 4.547 4.340 -0.000 0.000 0.257 7 L C 1.046 177.968 176.870 0.087 0.000 1.162 7 L CA -0.708 54.182 54.840 0.083 0.000 0.808 7 L CB -0.283 41.804 42.059 0.047 0.000 1.136 7 L HN 0.293 nan 8.230 nan 0.000 0.466 8 I N 2.044 122.663 120.570 0.083 0.000 2.919 8 I HA 0.011 4.181 4.170 -0.000 0.000 0.303 8 I C 1.458 177.599 176.117 0.040 0.000 1.221 8 I CA 1.320 62.659 61.300 0.065 0.000 1.444 8 I CB -0.761 37.269 38.000 0.050 0.000 1.331 8 I HN 0.868 nan 8.210 nan 0.000 0.572 9 G N 5.153 113.969 108.800 0.027 0.000 2.195 9 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 9 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 9 G C 0.239 175.144 174.900 0.009 0.000 0.984 9 G CA -0.151 44.955 45.100 0.009 0.000 0.633 9 G HN 0.626 nan 8.290 nan 0.000 0.525 10 E N 0.116 120.328 120.200 0.020 0.000 2.283 10 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 10 E C 0.525 177.137 176.600 0.021 0.000 1.031 10 E CA -0.915 55.494 56.400 0.015 0.000 0.868 10 E CB 1.177 30.884 29.700 0.012 0.000 1.094 10 E HN 0.297 nan 8.360 nan 0.000 0.401 11 R N 1.383 121.894 120.500 0.018 0.000 2.590 11 R HA 0.048 4.388 4.340 -0.000 0.000 0.274 11 R C -0.529 175.811 176.300 0.067 0.000 1.061 11 R CA -0.253 55.874 56.100 0.045 0.000 1.081 11 R CB 0.293 30.617 30.300 0.040 0.000 0.984 11 R HN 0.433 nan 8.270 nan 0.000 0.448 12 F N 6.440 126.377 119.950 -0.022 0.000 2.602 12 F HA 0.103 4.630 4.527 -0.000 0.000 0.385 12 F C -1.693 174.101 175.800 -0.010 0.000 1.063 12 F CA -1.372 56.617 58.000 -0.019 0.000 1.233 12 F CB 0.447 39.475 39.000 0.047 0.000 1.067 12 F HN 0.498 nan 8.300 nan 0.000 0.564 13 P HA -0.088 nan 4.420 nan 0.000 0.261 13 P C -1.041 176.199 177.300 -0.099 0.000 1.183 13 P CA 0.238 63.144 63.100 -0.325 0.000 0.761 13 P CB 0.415 31.830 31.700 -0.475 0.000 0.785 14 E N 4.585 124.782 120.200 -0.005 0.000 2.366 14 E HA 0.266 4.616 4.350 -0.000 0.000 0.266 14 E C -0.323 176.292 176.600 0.025 0.000 1.015 14 E CA 0.298 56.730 56.400 0.054 0.000 0.906 14 E CB -0.148 29.571 29.700 0.032 0.000 0.979 14 E HN 0.342 nan 8.360 nan 0.000 0.443 15 M N 1.723 121.360 119.600 0.061 0.000 2.471 15 M HA 0.438 4.918 4.480 -0.000 0.000 0.284 15 M C -1.057 175.259 176.300 0.026 0.000 1.203 15 M CA -0.903 54.416 55.300 0.031 0.000 0.915 15 M CB 1.843 34.459 32.600 0.025 0.000 1.734 15 M HN 0.278 nan 8.290 nan 0.000 0.485 16 E N 2.229 122.430 120.200 0.002 0.000 2.174 16 E HA 0.626 4.976 4.350 -0.000 0.000 0.282 16 E C -1.253 175.335 176.600 -0.021 0.000 0.992 16 E CA -0.847 55.544 56.400 -0.016 0.000 0.803 16 E CB 1.672 31.361 29.700 -0.018 0.000 1.090 16 E HN 0.651 nan 8.360 nan 0.000 0.396 17 V N 1.119 121.009 119.914 -0.040 0.000 2.823 17 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 17 V C -0.346 175.712 176.094 -0.060 0.000 1.072 17 V CA -0.755 61.522 62.300 -0.039 0.000 0.937 17 V CB 1.942 33.746 31.823 -0.031 0.000 1.013 17 V HN 0.584 nan 8.190 nan 0.000 0.430 18 T N 3.636 118.161 114.554 -0.050 0.000 2.744 18 T HA 0.627 4.977 4.350 -0.000 0.000 0.291 18 T C 0.302 174.967 174.700 -0.059 0.000 0.957 18 T CA 0.232 62.294 62.100 -0.062 0.000 1.002 18 T CB 0.851 69.679 68.868 -0.067 0.000 0.919 18 T HN 1.246 nan 8.240 nan 0.000 0.468 19 T N -0.897 113.616 114.554 -0.069 0.000 2.949 19 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 19 T C 0.781 175.458 174.700 -0.038 0.000 1.034 19 T CA -0.899 61.166 62.100 -0.059 0.000 1.018 19 T CB 1.291 70.084 68.868 -0.124 0.000 1.135 19 T HN 0.430 nan 8.240 nan 0.000 0.532 20 D N -1.255 119.135 120.400 -0.016 0.000 2.378 20 D HA -0.071 4.569 4.640 -0.000 0.000 0.227 20 D C 1.028 177.417 176.300 0.149 0.000 1.012 20 D CA 0.822 54.840 54.000 0.029 0.000 0.905 20 D CB -0.669 40.168 40.800 0.062 0.000 0.895 20 D HN 0.858 nan 8.370 nan 0.000 0.532 21 H N -0.939 118.095 119.070 -0.060 0.000 2.586 21 H HA 0.438 4.994 4.556 -0.000 0.000 0.273 21 H C 0.902 176.189 175.328 -0.069 0.000 0.997 21 H CA -0.229 55.782 56.048 -0.061 0.000 1.177 21 H CB 0.932 30.655 29.762 -0.065 0.000 1.471 21 H HN 0.288 nan 8.280 nan 0.000 0.538 22 G N 0.480 109.302 108.800 0.036 0.000 2.354 22 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.582 22 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.582 22 G C -1.313 173.548 174.900 -0.064 0.000 1.316 22 G CA -0.815 44.273 45.100 -0.019 0.000 0.995 22 G HN 0.035 nan 8.290 nan 0.000 0.573 23 V N 1.013 120.888 119.914 -0.066 0.000 2.498 23 V HA 0.639 4.759 4.120 -0.000 0.000 0.279 23 V C 0.945 176.966 176.094 -0.121 0.000 1.048 23 V CA 0.540 62.791 62.300 -0.081 0.000 0.967 23 V CB 0.654 32.445 31.823 -0.053 0.000 0.988 23 V HN 1.099 nan 8.190 nan 0.000 0.473 24 I N 1.481 121.953 120.570 -0.163 0.000 2.969 24 I HA 0.674 4.844 4.170 -0.000 0.000 0.307 24 I C -0.794 175.232 176.117 -0.152 0.000 1.149 24 I CA -1.118 60.043 61.300 -0.231 0.000 1.008 24 I CB 2.273 39.941 38.000 -0.554 0.000 1.232 24 I HN 0.440 nan 8.210 nan 0.000 0.435 25 K N 4.160 124.492 120.400 -0.112 0.000 2.185 25 K HA 0.654 4.974 4.320 -0.000 0.000 0.269 25 K C -1.558 174.998 176.600 -0.074 0.000 0.987 25 K CA -0.630 55.622 56.287 -0.059 0.000 0.865 25 K CB 1.351 33.837 32.500 -0.023 0.000 1.090 25 K HN 0.677 nan 8.250 nan 0.000 0.450 26 L N 6.196 127.405 121.223 -0.024 0.000 2.325 26 L HA 0.422 4.762 4.340 -0.000 0.000 0.278 26 L C -1.557 175.419 176.870 0.176 0.000 1.023 26 L CA -2.111 52.729 54.840 -0.001 0.000 0.811 26 L CB 1.953 44.029 42.059 0.028 0.000 1.249 26 L HN 0.601 nan 8.230 nan 0.000 0.431 27 P HA -0.006 nan 4.420 nan 0.000 0.249 27 P C 0.230 177.577 177.300 0.079 0.000 1.229 27 P CA 0.300 63.492 63.100 0.153 0.000 0.788 27 P CB 0.302 32.210 31.700 0.345 0.000 1.072 28 D N -0.189 120.236 120.400 0.041 0.000 2.172 28 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 28 D C 1.859 178.122 176.300 -0.061 0.000 0.999 28 D CA 1.417 55.420 54.000 0.006 0.000 0.856 28 D CB -1.297 39.502 40.800 -0.001 0.000 0.934 28 D HN 0.356 nan 8.370 nan 0.000 0.453 29 H N -1.244 117.667 119.070 -0.266 0.000 2.387 29 H HA -0.148 4.407 4.556 -0.000 0.000 0.299 29 H C 1.428 176.454 175.328 -0.502 0.000 1.099 29 H CA 1.652 57.432 56.048 -0.447 0.000 1.315 29 H CB -0.089 29.256 29.762 -0.695 0.000 1.380 29 H HN 0.298 nan 8.280 nan 0.000 0.513 30 Y N -1.900 118.362 120.300 -0.063 0.000 2.343 30 Y HA -0.004 4.545 4.550 -0.000 0.000 0.294 30 Y C 2.608 178.522 175.900 0.024 0.000 1.122 30 Y CA 0.519 58.610 58.100 -0.016 0.000 1.173 30 Y CB 0.006 38.495 38.460 0.048 0.000 1.077 30 Y HN 0.012 nan 8.280 nan 0.000 0.542 31 V N 0.228 120.236 119.914 0.156 0.000 2.287 31 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 31 V C 2.411 178.528 176.094 0.039 0.000 1.053 31 V CA 2.385 64.743 62.300 0.098 0.000 1.027 31 V CB -1.042 30.826 31.823 0.075 0.000 0.646 31 V HN 0.584 nan 8.190 nan 0.000 0.447 32 S N -0.313 115.378 115.700 -0.016 0.000 2.469 32 S HA -0.218 4.252 4.470 -0.000 0.000 0.238 32 S C 1.627 176.201 174.600 -0.044 0.000 0.998 32 S CA 1.308 59.483 58.200 -0.042 0.000 0.957 32 S CB -0.389 62.761 63.200 -0.084 0.000 0.764 32 S HN 0.769 nan 8.310 nan 0.000 0.514 33 Q N 0.350 120.129 119.800 -0.035 0.000 2.319 33 Q HA 0.324 4.664 4.340 -0.000 0.000 0.202 33 Q C 1.122 177.160 176.000 0.063 0.000 0.896 33 Q CA 0.131 55.931 55.803 -0.004 0.000 0.942 33 Q CB 0.234 28.962 28.738 -0.017 0.000 1.083 33 Q HN 0.723 nan 8.270 nan 0.000 0.510 34 G N 2.115 110.964 108.800 0.082 0.000 2.225 34 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 34 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 34 G C -0.199 174.815 174.900 0.191 0.000 1.024 34 G CA 0.464 45.635 45.100 0.117 0.000 0.784 34 G HN 0.185 nan 8.290 nan 0.000 0.507 35 K N -1.113 119.425 120.400 0.231 0.000 2.156 35 K HA 0.514 4.834 4.320 -0.000 0.000 0.254 35 K C 0.021 176.853 176.600 0.387 0.000 0.950 35 K CA -0.986 55.489 56.287 0.314 0.000 0.849 35 K CB 0.995 33.679 32.500 0.307 0.000 1.100 35 K HN 0.143 nan 8.250 nan 0.000 0.434 36 W N 2.896 124.249 121.300 0.087 0.000 2.129 36 W HA 0.279 4.939 4.660 -0.000 0.000 0.349 36 W C 0.113 176.639 176.519 0.012 0.000 1.279 36 W CA -0.056 57.302 57.345 0.022 0.000 1.306 36 W CB 0.158 29.606 29.460 -0.021 0.000 1.140 36 W HN 0.414 nan 8.180 nan 0.000 0.613 37 F N -1.136 118.781 119.950 -0.055 0.000 2.626 37 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 37 F C -1.412 174.269 175.800 -0.199 0.000 1.088 37 F CA -1.726 56.074 58.000 -0.334 0.000 0.949 37 F CB 0.742 39.191 39.000 -0.919 0.000 1.322 37 F HN -0.066 nan 8.300 nan 0.000 0.461 38 V N 3.564 123.412 119.914 -0.110 0.000 2.378 38 V HA 0.394 4.514 4.120 -0.000 0.000 0.288 38 V C -0.585 175.467 176.094 -0.070 0.000 1.016 38 V CA -0.648 61.591 62.300 -0.101 0.000 0.840 38 V CB 1.446 33.203 31.823 -0.109 0.000 0.994 38 V HN 0.864 nan 8.190 nan 0.000 0.431 39 L N 7.229 128.460 121.223 0.012 0.000 2.264 39 L HA 0.717 5.057 4.340 -0.000 0.000 0.289 39 L C -0.994 175.888 176.870 0.021 0.000 1.044 39 L CA -0.302 54.506 54.840 -0.054 0.000 0.807 39 L CB 0.664 42.808 42.059 0.141 0.000 1.192 39 L HN 0.665 nan 8.230 nan 0.000 0.425 40 F N 1.870 121.754 119.950 -0.109 0.000 2.540 40 F HA 0.734 5.261 4.527 -0.000 0.000 0.317 40 F C -0.309 175.465 175.800 -0.043 0.000 1.104 40 F CA -0.780 57.160 58.000 -0.100 0.000 0.913 40 F CB 1.320 40.210 39.000 -0.183 0.000 1.170 40 F HN 0.226 nan 8.300 nan 0.000 0.450 41 S N 1.811 117.498 115.700 -0.022 0.000 2.593 41 S HA 0.593 5.063 4.470 -0.000 0.000 0.297 41 S C -1.171 173.176 174.600 -0.423 0.000 1.112 41 S CA -0.706 57.464 58.200 -0.051 0.000 1.043 41 S CB 1.034 64.290 63.200 0.093 0.000 1.054 41 S HN 0.668 nan 8.310 nan 0.000 0.516 42 H N 0.319 119.532 119.070 0.238 0.000 2.894 42 H HA 0.254 4.809 4.556 -0.000 0.000 0.367 42 H C -2.360 173.067 175.328 0.166 0.000 1.144 42 H CA -1.666 54.511 56.048 0.215 0.000 1.180 42 H CB 1.750 31.673 29.762 0.268 0.000 1.758 42 H HN 0.259 nan 8.280 nan 0.000 0.541 43 P HA -0.014 nan 4.420 nan 0.000 0.218 43 P C -0.123 177.248 177.300 0.119 0.000 1.149 43 P CA 1.247 64.443 63.100 0.160 0.000 0.817 43 P CB 0.714 32.515 31.700 0.169 0.000 0.785 44 A N -1.936 120.931 122.820 0.078 0.000 2.567 44 A HA 0.456 4.775 4.320 -0.000 0.000 0.291 44 A C -1.642 175.756 177.584 -0.310 0.000 1.048 44 A CA -0.680 51.335 52.037 -0.037 0.000 0.661 44 A CB 0.253 19.225 19.000 -0.046 0.000 1.288 44 A HN -0.229 nan 8.150 nan 0.000 0.424 45 D N -0.576 119.540 120.400 -0.474 0.000 2.348 45 D HA 0.640 5.280 4.640 -0.000 0.000 0.249 45 D C 0.058 175.627 176.300 -1.219 0.000 1.110 45 D CA 0.145 53.329 54.000 -1.359 0.000 0.967 45 D CB -0.014 40.402 40.800 -0.640 0.000 1.139 45 D HN 0.556 nan 8.370 nan 0.000 0.466 46 F N -1.296 117.444 119.950 -2.016 0.000 3.067 46 F HA -0.234 4.292 4.527 -0.000 0.000 0.279 46 F C 0.373 175.775 175.800 -0.662 0.000 0.945 46 F CA 0.447 57.790 58.000 -1.095 0.000 0.948 46 F CB -2.098 36.502 39.000 -0.668 0.000 0.898 46 F HN 0.168 nan 8.300 nan 0.000 0.746 47 T N -2.499 111.757 114.554 -0.497 0.000 2.863 47 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 47 T C -1.273 173.378 174.700 -0.082 0.000 1.009 47 T CA -1.659 60.312 62.100 -0.215 0.000 0.989 47 T CB 2.879 71.650 68.868 -0.162 0.000 1.004 47 T HN -0.145 nan 8.240 nan 0.000 0.455 48 P HA 0.033 nan 4.420 nan 0.000 0.217 48 P C 0.964 178.282 177.300 0.031 0.000 1.154 48 P CA 0.254 63.355 63.100 0.001 0.000 0.841 48 P CB -0.029 31.668 31.700 -0.006 0.000 0.788 52 T N 1.350 115.942 114.554 0.064 0.000 2.803 52 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 52 T C 1.494 176.242 174.700 0.078 0.000 1.052 52 T CA 1.883 64.031 62.100 0.080 0.000 1.136 52 T CB -0.267 68.636 68.868 0.059 0.000 0.864 52 T HN 0.481 nan 8.240 nan 0.000 0.467 53 E N -0.084 120.167 120.200 0.086 0.000 2.112 53 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 53 E C 1.859 178.677 176.600 0.364 0.000 0.979 53 E CA 0.602 57.081 56.400 0.132 0.000 0.814 53 E CB -0.176 29.660 29.700 0.226 0.000 0.762 53 E HN 0.397 nan 8.360 nan 0.000 0.460 54 F N 0.784 120.822 119.950 0.147 0.000 2.095 54 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 54 F C 2.321 178.259 175.800 0.230 0.000 1.104 54 F CA 0.681 58.834 58.000 0.255 0.000 1.232 54 F CB -1.021 37.952 39.000 -0.044 0.000 0.987 54 F HN -0.114 nan 8.300 nan 0.000 0.475 55 V N -1.117 118.984 119.914 0.311 0.000 2.343 55 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 55 V C 2.600 178.788 176.094 0.158 0.000 1.051 55 V CA 1.981 64.394 62.300 0.188 0.000 1.036 55 V CB -0.943 30.966 31.823 0.142 0.000 0.654 55 V HN 0.386 nan 8.190 nan 0.000 0.451 56 S N -0.737 115.023 115.700 0.100 0.000 2.356 56 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 56 S C 1.890 176.499 174.600 0.016 0.000 1.032 56 S CA 1.736 59.929 58.200 -0.011 0.000 1.005 56 S CB -0.425 62.680 63.200 -0.159 0.000 0.867 56 S HN 0.523 nan 8.310 nan 0.000 0.449 57 F N 1.763 121.749 119.950 0.060 0.000 2.095 57 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 57 F C 2.678 178.639 175.800 0.269 0.000 1.104 57 F CA 0.996 59.029 58.000 0.054 0.000 1.232 57 F CB -0.630 38.170 39.000 -0.334 0.000 0.987 57 F HN 0.292 nan 8.300 nan 0.000 0.475 58 A N 0.308 123.432 122.820 0.507 0.000 1.908 58 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 58 A C 2.146 179.892 177.584 0.270 0.000 1.181 58 A CA 1.779 54.020 52.037 0.339 0.000 0.627 58 A CB -0.718 18.360 19.000 0.131 0.000 0.818 58 A HN 0.342 nan 8.150 nan 0.000 0.445 59 R N -1.186 119.438 120.500 0.206 0.000 2.237 59 R HA 0.021 4.360 4.340 -0.000 0.000 0.219 59 R C 1.593 177.999 176.300 0.176 0.000 1.080 59 R CA 1.110 57.303 56.100 0.154 0.000 0.995 59 R CB -0.102 30.256 30.300 0.097 0.000 0.875 59 R HN 0.416 nan 8.270 nan 0.000 0.462 60 R N -1.054 119.591 120.500 0.240 0.000 2.432 60 R HA 0.047 4.387 4.340 -0.000 0.000 0.260 60 R C 0.873 177.391 176.300 0.363 0.000 0.935 60 R CA -0.169 56.055 56.100 0.207 0.000 1.080 60 R CB 0.175 30.557 30.300 0.137 0.000 1.155 60 R HN 0.170 nan 8.270 nan 0.000 0.531 61 Y N 1.940 122.417 120.300 0.295 0.000 2.151 61 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 61 Y C 2.170 178.221 175.900 0.252 0.000 1.166 61 Y CA 2.057 60.352 58.100 0.326 0.000 1.163 61 Y CB 0.115 38.723 38.460 0.246 0.000 0.974 61 Y HN 0.113 nan 8.280 nan 0.000 0.511 62 E N -0.434 119.878 120.200 0.187 0.000 2.110 62 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 62 E C 1.622 178.224 176.600 0.004 0.000 0.988 62 E CA 1.495 57.933 56.400 0.064 0.000 0.804 62 E CB -0.121 29.641 29.700 0.103 0.000 0.745 62 E HN 0.477 nan 8.360 nan 0.000 0.458 63 D N -0.330 120.067 120.400 -0.005 0.000 2.144 63 D HA -0.142 4.497 4.640 -0.000 0.000 0.199 63 D C 1.588 177.765 176.300 -0.204 0.000 0.984 63 D CA 0.892 54.830 54.000 -0.104 0.000 0.834 63 D CB -0.287 40.403 40.800 -0.185 0.000 0.955 63 D HN 0.244 nan 8.370 nan 0.000 0.465 64 F N 1.151 121.041 119.950 -0.100 0.000 2.146 64 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 64 F C 2.651 178.357 175.800 -0.155 0.000 1.096 64 F CA 0.851 58.772 58.000 -0.131 0.000 1.275 64 F CB -0.198 38.735 39.000 -0.112 0.000 1.008 64 F HN -0.097 nan 8.300 nan 0.000 0.480 65 Q N 0.097 119.871 119.800 -0.043 0.000 2.077 65 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 65 Q C 2.317 178.297 176.000 -0.034 0.000 0.989 65 Q CA 1.679 57.426 55.803 -0.093 0.000 0.853 65 Q CB -0.359 28.287 28.738 -0.154 0.000 0.907 65 Q HN 0.396 nan 8.270 nan 0.000 0.418 66 R N 0.193 120.674 120.500 -0.031 0.000 2.139 66 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 66 R C 1.969 178.252 176.300 -0.027 0.000 1.145 66 R CA 1.019 57.108 56.100 -0.019 0.000 0.976 66 R CB -0.184 30.108 30.300 -0.012 0.000 0.866 66 R HN 0.272 nan 8.270 nan 0.000 0.449 67 L N -0.737 120.457 121.223 -0.048 0.000 2.592 67 L HA 0.203 4.542 4.340 -0.000 0.000 0.227 67 L C 0.919 177.737 176.870 -0.087 0.000 1.127 67 L CA 0.212 55.000 54.840 -0.088 0.000 0.884 67 L CB 0.377 42.350 42.059 -0.143 0.000 1.065 67 L HN 0.375 nan 8.230 nan 0.000 0.457 68 G N 0.979 109.768 108.800 -0.019 0.000 2.225 68 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.264 68 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.264 68 G C -0.179 174.770 174.900 0.081 0.000 1.060 68 G CA 0.072 45.193 45.100 0.035 0.000 0.833 68 G HN 0.122 nan 8.290 nan 0.000 0.498 69 V N 0.387 120.347 119.914 0.078 0.000 2.448 69 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 69 V C -0.169 175.965 176.094 0.067 0.000 1.025 69 V CA -1.117 61.263 62.300 0.134 0.000 0.859 69 V CB 1.875 33.821 31.823 0.205 0.000 0.988 69 V HN 0.261 nan 8.190 nan 0.000 0.431 70 D N 3.220 123.629 120.400 0.015 0.000 2.332 70 D HA 0.656 5.296 4.640 -0.000 0.000 0.252 70 D C -0.530 175.645 176.300 -0.209 0.000 1.050 70 D CA -0.167 53.794 54.000 -0.065 0.000 0.970 70 D CB 2.082 42.846 40.800 -0.060 0.000 1.141 70 D HN 0.305 nan 8.370 nan 0.000 0.485 71 L N 1.555 122.667 121.223 -0.185 0.000 2.365 71 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 71 L C -0.440 176.209 176.870 -0.369 0.000 1.000 71 L CA -0.827 53.811 54.840 -0.336 0.000 0.819 71 L CB 2.249 44.056 42.059 -0.421 0.000 1.284 71 L HN 0.220 nan 8.230 nan 0.000 0.418 72 I N 1.166 121.355 120.570 -0.635 0.000 2.610 72 I HA 0.630 4.800 4.170 -0.000 0.000 0.289 72 I C -0.136 175.236 176.117 -1.242 0.000 1.163 72 I CA -0.150 60.751 61.300 -0.665 0.000 1.044 72 I CB 1.926 39.695 38.000 -0.386 0.000 1.251 72 I HN 0.610 nan 8.210 nan 0.000 0.424 73 G N 5.979 114.128 108.800 -1.085 0.000 2.502 73 G HA2 0.630 4.590 3.960 -0.000 0.000 0.305 73 G HA3 0.630 4.590 3.960 -0.000 0.000 0.305 73 G C -1.628 173.062 174.900 -0.351 0.000 1.190 73 G CA -0.544 43.950 45.100 -1.010 0.000 0.933 73 G HN 0.628 nan 8.290 nan 0.000 0.503 74 L N -0.061 121.133 121.223 -0.049 0.000 2.505 74 L HA 0.755 5.095 4.340 -0.000 0.000 0.266 74 L C -0.545 176.485 176.870 0.266 0.000 0.954 74 L CA -0.438 54.457 54.840 0.093 0.000 0.852 74 L CB 2.193 44.299 42.059 0.078 0.000 1.282 74 L HN 0.612 nan 8.230 nan 0.000 0.403 75 S N 3.070 118.943 115.700 0.288 0.000 2.540 75 S HA 0.665 5.135 4.470 -0.000 0.000 0.275 75 S C -1.055 173.754 174.600 0.349 0.000 1.123 75 S CA -0.545 57.869 58.200 0.357 0.000 0.907 75 S CB 1.747 65.189 63.200 0.404 0.000 1.081 75 S HN 0.498 nan 8.310 nan 0.000 0.476 76 V N 4.983 125.042 119.914 0.243 0.000 2.149 76 V HA 0.420 4.540 4.120 -0.000 0.000 0.245 76 V C -0.232 175.953 176.094 0.151 0.000 1.349 76 V CA 0.214 62.613 62.300 0.165 0.000 1.289 76 V CB -0.919 30.968 31.823 0.107 0.000 1.401 76 V HN 0.738 nan 8.190 nan 0.000 0.501 77 D N 0.471 120.974 120.400 0.172 0.000 2.710 77 D HA 0.283 4.923 4.640 -0.000 0.000 0.276 77 D C -0.350 175.839 176.300 -0.185 0.000 1.267 77 D CA -0.298 53.746 54.000 0.074 0.000 0.772 77 D CB 2.325 43.225 40.800 0.167 0.000 1.299 77 D HN 0.434 nan 8.370 nan 0.000 0.421 78 S N -0.871 114.721 115.700 -0.180 0.000 2.624 78 S HA 0.189 4.658 4.470 -0.000 0.000 0.263 78 S C 1.270 175.531 174.600 -0.564 0.000 1.287 78 S CA -0.536 57.502 58.200 -0.270 0.000 0.990 78 S CB 1.385 64.584 63.200 -0.003 0.000 0.950 78 S HN 0.297 nan 8.310 nan 0.000 0.561 79 V N 1.083 120.641 119.914 -0.594 0.000 2.490 79 V HA -0.090 4.030 4.120 -0.000 0.000 0.250 79 V C 1.652 177.512 176.094 -0.390 0.000 1.061 79 V CA 1.772 63.739 62.300 -0.556 0.000 1.064 79 V CB -1.149 30.344 31.823 -0.550 0.000 0.670 79 V HN 0.836 nan 8.190 nan 0.000 0.461 80 F N -0.007 119.944 119.950 0.003 0.000 2.113 80 F HA -0.113 4.413 4.527 -0.001 0.000 0.297 80 F C 2.887 178.770 175.800 0.139 0.000 1.103 80 F CA 1.637 59.679 58.000 0.070 0.000 1.248 80 F CB -1.060 37.973 39.000 0.055 0.000 0.999 80 F HN 0.154 nan 8.300 nan 0.000 0.475 81 S N -0.655 115.212 115.700 0.278 0.000 2.368 81 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 81 S C 2.044 176.882 174.600 0.396 0.000 1.030 81 S CA 1.482 59.889 58.200 0.344 0.000 0.999 81 S CB -0.441 62.923 63.200 0.274 0.000 0.844 81 S HN 0.345 nan 8.310 nan 0.000 0.459 82 H N 1.330 120.523 119.070 0.204 0.000 2.319 82 H HA -0.022 4.534 4.556 -0.000 0.000 0.297 82 H C 2.090 177.524 175.328 0.176 0.000 1.097 82 H CA 1.721 57.903 56.048 0.224 0.000 1.285 82 H CB -0.788 29.046 29.762 0.119 0.000 1.368 82 H HN 0.435 nan 8.280 nan 0.000 0.495 83 I N 0.335 121.072 120.570 0.277 0.000 2.202 83 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 83 I C 2.268 178.535 176.117 0.250 0.000 1.091 83 I CA 1.035 62.458 61.300 0.204 0.000 1.368 83 I CB -0.126 37.979 38.000 0.174 0.000 1.058 83 I HN 0.080 nan 8.210 nan 0.000 0.410 84 K N -0.004 120.595 120.400 0.332 0.000 2.063 84 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 84 K C 1.799 178.696 176.600 0.494 0.000 1.048 84 K CA 1.379 57.928 56.287 0.435 0.000 0.928 84 K CB -0.749 32.072 32.500 0.534 0.000 0.713 84 K HN 0.429 nan 8.250 nan 0.000 0.442 85 W N 2.579 123.858 121.300 -0.035 0.000 2.355 85 W HA -0.127 4.532 4.660 -0.000 0.000 0.309 85 W C 1.712 178.234 176.519 0.005 0.000 1.206 85 W CA 1.267 58.325 57.345 -0.478 0.000 1.284 85 W CB -0.350 28.674 29.460 -0.728 0.000 1.145 85 W HN 0.028 nan 8.180 nan 0.000 0.502 86 K N -0.060 120.408 120.400 0.113 0.000 2.097 86 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 86 K C 1.953 178.618 176.600 0.107 0.000 1.049 86 K CA 1.836 58.115 56.287 -0.013 0.000 0.933 86 K CB -0.354 32.090 32.500 -0.094 0.000 0.717 86 K HN 0.189 nan 8.250 nan 0.000 0.442 87 E N -0.216 120.099 120.200 0.192 0.000 2.085 87 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 87 E C 1.739 178.503 176.600 0.275 0.000 0.994 87 E CA 1.255 57.772 56.400 0.195 0.000 0.801 87 E CB -0.159 29.675 29.700 0.224 0.000 0.743 87 E HN 0.411 nan 8.360 nan 0.000 0.453 88 W N 1.495 122.955 121.300 0.267 0.000 2.335 88 W HA -0.198 4.462 4.660 -0.000 0.000 0.311 88 W C 1.869 178.582 176.519 0.324 0.000 1.213 88 W CA 1.499 59.084 57.345 0.400 0.000 1.274 88 W CB -0.146 29.621 29.460 0.511 0.000 1.148 88 W HN -0.048 nan 8.180 nan 0.000 0.498 89 I N 0.298 121.205 120.570 0.562 0.000 2.179 89 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 89 I C 2.464 178.610 176.117 0.048 0.000 1.088 89 I CA 2.048 63.551 61.300 0.338 0.000 1.357 89 I CB -0.858 37.276 38.000 0.225 0.000 1.051 89 I HN 0.093 nan 8.210 nan 0.000 0.409 90 E N 1.321 121.533 120.200 0.019 0.000 2.058 90 E HA -0.301 4.048 4.350 -0.000 0.000 0.194 90 E C 2.382 178.914 176.600 -0.115 0.000 0.997 90 E CA 1.460 57.832 56.400 -0.047 0.000 0.801 90 E CB -0.044 29.630 29.700 -0.042 0.000 0.746 90 E HN 0.297 nan 8.360 nan 0.000 0.450 91 R N -0.707 119.694 120.500 -0.164 0.000 2.075 91 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 91 R C 2.141 178.119 176.300 -0.536 0.000 1.126 91 R CA 1.816 57.714 56.100 -0.337 0.000 0.963 91 R CB -0.156 29.917 30.300 -0.378 0.000 0.858 91 R HN 0.372 nan 8.270 nan 0.000 0.435 92 H N -0.894 117.873 119.070 -0.505 0.000 2.486 92 H HA 0.118 4.674 4.556 -0.000 0.000 0.287 92 H C 1.869 176.986 175.328 -0.351 0.000 1.010 92 H CA 1.114 56.804 56.048 -0.596 0.000 1.324 92 H CB 0.537 29.517 29.762 -1.303 0.000 1.446 92 H HN 0.260 nan 8.280 nan 0.000 0.537 93 I N -0.531 119.942 120.570 -0.162 0.000 3.854 93 I HA 0.106 4.276 4.170 -0.000 0.000 0.312 93 I C 1.277 177.376 176.117 -0.031 0.000 1.273 93 I CA 0.526 61.812 61.300 -0.025 0.000 1.298 93 I CB 0.628 38.675 38.000 0.078 0.000 1.071 93 I HN 0.238 nan 8.210 nan 0.000 0.428 94 G N 2.177 110.935 108.800 -0.070 0.000 2.160 94 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 94 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 94 G C -0.055 174.824 174.900 -0.036 0.000 1.022 94 G CA 0.031 45.095 45.100 -0.061 0.000 0.741 94 G HN 0.185 nan 8.290 nan 0.000 0.508 95 V N 0.484 120.382 119.914 -0.026 0.000 2.443 95 V HA 0.484 4.603 4.120 -0.000 0.000 0.293 95 V C 0.719 176.780 176.094 -0.055 0.000 1.021 95 V CA -1.015 61.271 62.300 -0.022 0.000 0.848 95 V CB 1.701 33.532 31.823 0.013 0.000 0.998 95 V HN 0.448 nan 8.190 nan 0.000 0.424 96 R N 4.737 125.188 120.500 -0.082 0.000 2.347 96 R HA 0.354 4.694 4.340 -0.000 0.000 0.304 96 R C -0.639 175.530 176.300 -0.220 0.000 1.072 96 R CA -0.614 55.408 56.100 -0.130 0.000 0.980 96 R CB 0.534 30.761 30.300 -0.121 0.000 0.986 96 R HN 0.514 nan 8.270 nan 0.000 0.448 97 I N 8.728 129.108 120.570 -0.317 0.000 2.363 97 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 97 I C -1.354 174.364 176.117 -0.664 0.000 1.075 97 I CA -2.624 58.304 61.300 -0.619 0.000 1.333 97 I CB 1.027 38.539 38.000 -0.814 0.000 1.415 97 I HN 0.600 nan 8.210 nan 0.000 0.502 98 P HA 0.032 nan 4.420 nan 0.000 0.245 98 P C 0.055 177.192 177.300 -0.271 0.000 1.203 98 P CA 0.362 63.170 63.100 -0.486 0.000 0.792 98 P CB 0.165 31.385 31.700 -0.799 0.000 0.997 99 F N 0.853 120.671 119.950 -0.220 0.000 2.399 99 F HA 0.747 5.274 4.527 -0.000 0.000 0.328 99 F C -2.600 172.921 175.800 -0.465 0.000 1.084 99 F CA -4.033 53.860 58.000 -0.178 0.000 1.053 99 F CB -0.755 38.172 39.000 -0.123 0.000 1.209 99 F HN -0.296 nan 8.300 nan 0.000 0.502 100 P HA 0.312 nan 4.420 nan 0.000 0.274 100 P C -0.772 176.320 177.300 -0.347 0.000 1.231 100 P CA -0.007 62.637 63.100 -0.759 0.000 0.790 100 P CB 1.496 32.846 31.700 -0.585 0.000 0.951 101 I N 2.411 122.792 120.570 -0.316 0.000 2.436 101 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 101 I C 0.669 176.762 176.117 -0.041 0.000 1.010 101 I CA -1.144 60.022 61.300 -0.225 0.000 1.098 101 I CB 1.520 39.310 38.000 -0.349 0.000 1.266 101 I HN 0.152 nan 8.210 nan 0.000 0.434 102 I N 5.166 125.719 120.570 -0.029 0.000 2.598 102 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 102 I C 0.827 177.104 176.117 0.267 0.000 1.140 102 I CA 0.168 61.503 61.300 0.060 0.000 1.420 102 I CB 0.746 38.756 38.000 0.018 0.000 1.387 102 I HN 0.654 nan 8.210 nan 0.000 0.553 103 A N 5.028 127.943 122.820 0.157 0.000 2.302 103 A HA 0.253 4.573 4.320 -0.000 0.000 0.295 103 A C -0.055 177.544 177.584 0.025 0.000 1.235 103 A CA -0.262 51.781 52.037 0.009 0.000 0.876 103 A CB 0.084 18.951 19.000 -0.222 0.000 1.133 103 A HN 0.713 nan 8.150 nan 0.000 0.533 104 D N 3.354 123.800 120.400 0.076 0.000 3.010 104 D HA 0.267 4.906 4.640 -0.000 0.000 0.347 104 D C -2.520 173.805 176.300 0.043 0.000 1.340 104 D CA -1.599 52.438 54.000 0.062 0.000 0.858 104 D CB 0.729 41.588 40.800 0.098 0.000 1.111 104 D HN 0.319 nan 8.370 nan 0.000 0.482 105 P HA 0.112 nan 4.420 nan 0.000 0.275 105 P C 0.169 177.479 177.300 0.017 0.000 1.227 105 P CA 0.254 63.363 63.100 0.014 0.000 0.781 105 P CB 1.533 33.234 31.700 0.001 0.000 0.906 106 Q N 1.235 121.046 119.800 0.019 0.000 2.402 106 Q HA -0.178 4.161 4.340 -0.000 0.000 0.156 106 Q C 1.043 177.054 176.000 0.018 0.000 0.563 106 Q CA 1.014 56.826 55.803 0.015 0.000 1.312 106 Q CB -2.200 26.544 28.738 0.011 0.000 1.149 106 Q HN 0.921 nan 8.270 nan 0.000 1.029 107 G N -0.213 108.603 108.800 0.028 0.000 2.203 107 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.263 107 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.263 107 G C 0.503 175.419 174.900 0.026 0.000 1.012 107 G CA 1.371 46.491 45.100 0.034 0.000 0.749 107 G HN 0.392 nan 8.290 nan 0.000 0.512 108 T N -0.252 114.313 114.554 0.018 0.000 2.720 108 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 108 T C 2.580 177.284 174.700 0.006 0.000 1.037 108 T CA 1.784 63.889 62.100 0.008 0.000 1.144 108 T CB -0.115 68.755 68.868 0.003 0.000 0.864 108 T HN 0.329 nan 8.240 nan 0.000 0.444 109 V N 1.555 121.479 119.914 0.017 0.000 2.323 109 V HA -0.082 4.037 4.120 -0.000 0.000 0.244 109 V C 2.911 179.016 176.094 0.018 0.000 1.041 109 V CA 1.485 63.792 62.300 0.013 0.000 1.025 109 V CB -1.278 30.565 31.823 0.034 0.000 0.656 109 V HN 0.512 nan 8.190 nan 0.000 0.451 110 A N 0.101 122.951 122.820 0.051 0.000 1.892 110 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 110 A C 2.385 180.003 177.584 0.056 0.000 1.188 110 A CA 2.136 54.219 52.037 0.077 0.000 0.631 110 A CB -0.570 18.483 19.000 0.089 0.000 0.822 110 A HN 0.492 nan 8.150 nan 0.000 0.447 111 R N -1.384 119.135 120.500 0.031 0.000 2.081 111 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 111 R C 2.457 178.755 176.300 -0.003 0.000 1.131 111 R CA 1.624 57.733 56.100 0.016 0.000 0.960 111 R CB -0.252 30.052 30.300 0.007 0.000 0.856 111 R HN 0.485 nan 8.270 nan 0.000 0.436 112 R N 1.051 121.535 120.500 -0.026 0.000 2.120 112 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 112 R C 1.582 177.819 176.300 -0.104 0.000 1.123 112 R CA 1.218 57.278 56.100 -0.067 0.000 0.975 112 R CB -0.186 30.061 30.300 -0.087 0.000 0.866 112 R HN 0.190 nan 8.270 nan 0.000 0.446 113 L N -0.698 120.474 121.223 -0.086 0.000 2.611 113 L HA 0.295 4.635 4.340 -0.000 0.000 0.229 113 L C 0.994 177.922 176.870 0.098 0.000 1.137 113 L CA 0.379 55.166 54.840 -0.087 0.000 0.901 113 L CB 0.152 42.123 42.059 -0.147 0.000 1.098 113 L HN 0.547 nan 8.230 nan 0.000 0.456 114 G N 0.474 109.313 108.800 0.064 0.000 2.153 114 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 114 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 114 G C 0.658 175.624 174.900 0.109 0.000 0.994 114 G CA 0.327 45.473 45.100 0.076 0.000 0.698 114 G HN 0.379 nan 8.290 nan 0.000 0.521 115 L N -1.039 120.274 121.223 0.150 0.000 2.591 115 L HA 0.547 4.887 4.340 -0.000 0.000 0.228 115 L C 1.286 178.218 176.870 0.103 0.000 1.133 115 L CA 0.277 55.220 54.840 0.172 0.000 0.880 115 L CB 0.041 42.241 42.059 0.235 0.000 1.033 115 L HN 0.356 nan 8.230 nan 0.000 0.450 122 T N -1.864 112.500 114.554 -0.317 0.000 3.163 122 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 122 T C 1.001 175.701 174.700 -0.001 0.000 1.056 122 T CA 0.920 62.959 62.100 -0.102 0.000 0.947 122 T CB -0.538 68.326 68.868 -0.007 0.000 1.016 122 T HN 0.664 nan 8.240 nan 0.000 0.554 123 H N 2.567 121.666 119.070 0.048 0.000 2.426 123 H HA -0.079 4.476 4.556 -0.000 0.000 0.298 123 H C 2.561 177.929 175.328 0.066 0.000 1.107 123 H CA 1.927 58.006 56.048 0.052 0.000 1.298 123 H CB -1.139 28.646 29.762 0.038 0.000 1.377 123 H HN 0.669 nan 8.280 nan 0.000 0.519 124 T N -1.240 113.407 114.554 0.155 0.000 3.118 124 T HA 0.060 4.410 4.350 -0.000 0.000 0.260 124 T C 1.045 175.832 174.700 0.146 0.000 1.139 124 T CA 0.093 62.271 62.100 0.130 0.000 1.085 124 T CB -0.625 68.293 68.868 0.084 0.000 0.934 124 T HN -0.014 nan 8.240 nan 0.000 0.518 125 V N 2.814 122.810 119.914 0.136 0.000 2.242 125 V HA 0.352 4.472 4.120 -0.000 0.000 0.242 125 V C 0.942 177.113 176.094 0.129 0.000 1.240 125 V CA -0.085 62.301 62.300 0.143 0.000 1.211 125 V CB -0.710 31.190 31.823 0.129 0.000 1.338 125 V HN 0.375 nan 8.190 nan 0.000 0.499 126 R N 1.886 122.471 120.500 0.142 0.000 2.526 126 R HA 0.211 4.551 4.340 -0.000 0.000 0.346 126 R C 0.929 177.243 176.300 0.023 0.000 0.926 126 R CA 0.220 56.368 56.100 0.080 0.000 1.147 126 R CB 1.141 31.521 30.300 0.134 0.000 1.629 126 R HN 0.635 nan 8.270 nan 0.000 0.516 127 G N 0.978 109.794 108.800 0.028 0.000 2.544 127 G HA2 0.306 4.266 3.960 -0.000 0.000 0.242 127 G HA3 0.306 4.266 3.960 -0.000 0.000 0.242 127 G C -0.313 174.344 174.900 -0.406 0.000 1.247 127 G CA -0.011 44.815 45.100 -0.457 0.000 0.840 127 G HN -0.081 nan 8.290 nan 0.000 0.578 128 V N 1.829 121.354 119.914 -0.648 0.000 2.495 128 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 128 V C -0.911 174.857 176.094 -0.544 0.000 1.031 128 V CA -0.507 61.607 62.300 -0.311 0.000 0.871 128 V CB 1.321 33.075 31.823 -0.116 0.000 0.988 128 V HN 0.551 nan 8.190 nan 0.000 0.432 129 F N 4.948 124.870 119.950 -0.045 0.000 2.467 129 F HA 0.617 5.144 4.527 -0.000 0.000 0.336 129 F C 0.108 175.839 175.800 -0.115 0.000 1.123 129 F CA -0.595 57.384 58.000 -0.035 0.000 0.964 129 F CB 1.529 40.588 39.000 0.099 0.000 1.136 129 F HN 0.212 nan 8.300 nan 0.000 0.447 130 I N 4.467 125.060 120.570 0.038 0.000 2.330 130 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 130 I C -0.934 175.096 176.117 -0.145 0.000 1.001 130 I CA -0.812 60.477 61.300 -0.018 0.000 1.193 130 I CB 1.390 39.453 38.000 0.106 0.000 1.345 130 I HN 0.223 nan 8.210 nan 0.000 0.461 131 V N 5.289 124.939 119.914 -0.439 0.000 2.531 131 V HA 0.249 4.368 4.120 -0.000 0.000 0.301 131 V C -0.343 175.279 176.094 -0.787 0.000 1.034 131 V CA -0.773 61.111 62.300 -0.692 0.000 0.865 131 V CB 1.983 32.992 31.823 -1.356 0.000 0.995 131 V HN 0.795 nan 8.190 nan 0.000 0.424 132 D N 4.251 124.050 120.400 -1.002 0.000 2.447 132 D HA 0.399 5.039 4.640 -0.000 0.000 0.265 132 D C 1.037 176.788 176.300 -0.915 0.000 1.250 132 D CA -0.050 52.862 54.000 -1.813 0.000 1.046 132 D CB 1.309 41.031 40.800 -1.798 0.000 1.095 132 D HN 0.503 nan 8.370 nan 0.000 0.555 133 A N -0.686 121.673 122.820 -0.768 0.000 2.235 133 A HA -0.007 4.313 4.320 -0.000 0.000 0.208 133 A C 1.753 179.280 177.584 -0.096 0.000 1.172 133 A CA 0.289 52.219 52.037 -0.180 0.000 0.786 133 A CB -0.513 18.526 19.000 0.065 0.000 0.804 133 A HN 0.498 nan 8.150 nan 0.000 0.479 134 R N -1.100 119.302 120.500 -0.163 0.000 2.317 134 R HA 0.233 4.573 4.340 -0.000 0.000 0.208 134 R C 1.127 177.391 176.300 -0.060 0.000 0.914 134 R CA 0.480 56.530 56.100 -0.082 0.000 1.060 134 R CB 0.070 30.323 30.300 -0.079 0.000 1.015 134 R HN 0.572 nan 8.270 nan 0.000 0.498 135 G N 0.969 109.717 108.800 -0.086 0.000 2.136 135 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 135 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 135 G C 0.034 174.919 174.900 -0.025 0.000 0.989 135 G CA -0.041 45.061 45.100 0.004 0.000 0.682 135 G HN 0.144 nan 8.290 nan 0.000 0.522 136 V N 1.518 121.350 119.914 -0.137 0.000 2.439 136 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 136 V C 1.207 177.221 176.094 -0.132 0.000 1.039 136 V CA -0.794 61.446 62.300 -0.099 0.000 0.913 136 V CB 1.622 33.381 31.823 -0.107 0.000 0.983 136 V HN 0.317 nan 8.190 nan 0.000 0.460 137 I N 6.278 126.838 120.570 -0.016 0.000 2.587 137 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 137 I C 1.276 177.387 176.117 -0.010 0.000 1.134 137 I CA 0.132 61.447 61.300 0.025 0.000 1.410 137 I CB 0.351 38.449 38.000 0.164 0.000 1.392 137 I HN 0.624 nan 8.210 nan 0.000 0.545 138 R N 3.388 123.867 120.500 -0.035 0.000 2.250 138 R HA 0.287 4.627 4.340 -0.000 0.000 0.194 138 R C 0.007 176.338 176.300 0.053 0.000 0.927 138 R CA 0.412 56.510 56.100 -0.004 0.000 1.052 138 R CB 0.463 30.754 30.300 -0.016 0.000 1.055 138 R HN 0.529 nan 8.270 nan 0.000 0.537 139 T N 0.687 115.278 114.554 0.060 0.000 2.942 139 T HA 0.563 4.912 4.350 -0.000 0.000 0.327 139 T C -0.919 173.788 174.700 0.012 0.000 1.360 139 T CA -0.506 61.626 62.100 0.054 0.000 1.055 139 T CB 2.533 71.444 68.868 0.071 0.000 1.261 139 T HN -0.132 nan 8.240 nan 0.000 0.485 140 M N 2.850 122.433 119.600 -0.028 0.000 2.386 140 M HA 0.599 5.079 4.480 -0.000 0.000 0.293 140 M C -1.641 174.532 176.300 -0.212 0.000 1.120 140 M CA -0.697 54.467 55.300 -0.226 0.000 0.909 140 M CB 2.300 34.787 32.600 -0.188 0.000 1.661 140 M HN 0.297 nan 8.290 nan 0.000 0.452 141 L N 2.427 123.404 121.223 -0.409 0.000 2.386 141 L HA 0.554 4.894 4.340 -0.000 0.000 0.271 141 L C -1.661 174.968 176.870 -0.402 0.000 0.993 141 L CA -0.743 54.002 54.840 -0.159 0.000 0.819 141 L CB 1.967 44.080 42.059 0.090 0.000 1.294 141 L HN 0.642 nan 8.230 nan 0.000 0.414 142 Y N 1.595 121.919 120.300 0.041 0.000 2.787 142 Y HA 0.392 4.942 4.550 -0.000 0.000 0.352 142 Y C -0.733 175.199 175.900 0.053 0.000 1.027 142 Y CA -0.649 57.471 58.100 0.033 0.000 1.219 142 Y CB 0.531 38.974 38.460 -0.030 0.000 1.110 142 Y HN 0.308 nan 8.280 nan 0.000 0.614 143 Y N 4.147 124.480 120.300 0.055 0.000 2.304 143 Y HA 0.337 4.887 4.550 -0.000 0.000 0.328 143 Y C -1.859 174.080 175.900 0.065 0.000 1.123 143 Y CA -2.606 55.525 58.100 0.051 0.000 1.218 143 Y CB 0.630 39.106 38.460 0.027 0.000 1.207 143 Y HN 0.312 nan 8.280 nan 0.000 0.495 144 P HA 0.086 nan 4.420 nan 0.000 0.277 144 P C 0.446 177.825 177.300 0.131 0.000 1.271 144 P CA -0.434 62.745 63.100 0.132 0.000 0.795 144 P CB 0.819 32.566 31.700 0.078 0.000 1.101 145 M N -0.348 119.315 119.600 0.104 0.000 2.374 145 M HA -0.082 4.397 4.480 -0.000 0.000 0.264 145 M C 1.303 177.647 176.300 0.072 0.000 1.067 145 M CA 1.723 57.082 55.300 0.098 0.000 1.103 145 M CB -0.787 31.866 32.600 0.087 0.000 1.402 145 M HN 0.215 nan 8.290 nan 0.000 0.444 146 E N 1.301 121.533 120.200 0.052 0.000 2.489 146 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 146 E C 0.094 176.729 176.600 0.059 0.000 1.057 146 E CA 0.095 56.517 56.400 0.036 0.000 0.866 146 E CB 0.211 29.917 29.700 0.010 0.000 0.916 146 E HN 0.626 nan 8.360 nan 0.000 0.500 147 L N 1.309 122.591 121.223 0.098 0.000 2.446 147 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 147 L C -0.187 176.775 176.870 0.154 0.000 0.975 147 L CA -0.566 54.352 54.840 0.131 0.000 0.848 147 L CB 1.676 43.835 42.059 0.167 0.000 1.225 147 L HN 0.059 nan 8.230 nan 0.000 0.410 148 G N 4.034 112.886 108.800 0.088 0.000 2.491 148 G HA2 0.278 4.237 3.960 -0.000 0.000 0.242 148 G HA3 0.278 4.237 3.960 -0.000 0.000 0.242 148 G C 0.024 174.863 174.900 -0.103 0.000 1.266 148 G CA -0.401 44.707 45.100 0.014 0.000 0.844 148 G HN 0.710 nan 8.290 nan 0.000 0.571 149 R N -0.463 119.842 120.500 -0.324 0.000 2.774 149 R HA 0.245 4.585 4.340 -0.000 0.000 0.269 149 R C -0.239 175.795 176.300 -0.445 0.000 1.068 149 R CA -0.602 55.048 56.100 -0.749 0.000 1.180 149 R CB 0.511 30.427 30.300 -0.640 0.000 1.077 149 R HN 0.337 nan 8.270 nan 0.000 0.513 150 L N 2.478 123.441 121.223 -0.433 0.000 2.314 150 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 150 L C 0.399 177.114 176.870 -0.258 0.000 1.068 150 L CA 0.092 54.801 54.840 -0.218 0.000 0.894 150 L CB 1.387 43.402 42.059 -0.073 0.000 1.275 150 L HN 0.529 nan 8.230 nan 0.000 0.432 151 V N 2.968 122.682 119.914 -0.333 0.000 2.490 151 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 151 V C 1.639 177.577 176.094 -0.259 0.000 1.061 151 V CA 1.647 63.691 62.300 -0.427 0.000 1.064 151 V CB -0.629 30.776 31.823 -0.697 0.000 0.670 151 V HN 0.726 nan 8.190 nan 0.000 0.461 152 D N 0.012 120.290 120.400 -0.204 0.000 2.178 152 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 152 D C 2.176 178.385 176.300 -0.151 0.000 0.980 152 D CA 1.356 55.246 54.000 -0.184 0.000 0.842 152 D CB 0.025 40.782 40.800 -0.071 0.000 0.948 152 D HN 0.523 nan 8.370 nan 0.000 0.472 153 E N 1.114 121.260 120.200 -0.089 0.000 2.106 153 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 153 E C 2.124 178.702 176.600 -0.036 0.000 0.984 153 E CA 0.584 56.967 56.400 -0.028 0.000 0.806 153 E CB -0.346 29.364 29.700 0.016 0.000 0.750 153 E HN 0.295 nan 8.360 nan 0.000 0.458 154 I N 0.163 120.702 120.570 -0.051 0.000 2.226 154 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 154 I C 2.299 178.393 176.117 -0.038 0.000 1.100 154 I CA 0.891 62.212 61.300 0.035 0.000 1.374 154 I CB -0.296 37.800 38.000 0.161 0.000 1.057 154 I HN 0.167 nan 8.210 nan 0.000 0.413 155 L N 0.236 121.268 121.223 -0.317 0.000 2.046 155 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 155 L C 2.832 179.412 176.870 -0.484 0.000 1.077 155 L CA 1.346 55.734 54.840 -0.752 0.000 0.747 155 L CB -0.550 40.598 42.059 -1.519 0.000 0.896 155 L HN 0.213 nan 8.230 nan 0.000 0.432 156 R N 0.514 120.887 120.500 -0.211 0.000 2.081 156 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 156 R C 2.295 178.654 176.300 0.098 0.000 1.131 156 R CA 1.529 57.715 56.100 0.143 0.000 0.960 156 R CB -0.262 30.154 30.300 0.193 0.000 0.856 156 R HN 0.307 nan 8.270 nan 0.000 0.436 157 I N 0.659 121.253 120.570 0.040 0.000 2.179 157 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 157 I C 2.402 178.529 176.117 0.016 0.000 1.088 157 I CA 1.511 62.843 61.300 0.054 0.000 1.357 157 I CB -0.269 37.773 38.000 0.069 0.000 1.051 157 I HN 0.127 nan 8.210 nan 0.000 0.409 158 V N -0.753 119.138 119.914 -0.038 0.000 2.343 158 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 158 V C 2.516 178.451 176.094 -0.264 0.000 1.051 158 V CA 1.957 64.141 62.300 -0.192 0.000 1.036 158 V CB -0.948 30.756 31.823 -0.198 0.000 0.654 158 V HN 0.280 nan 8.190 nan 0.000 0.451 159 K N 1.990 122.325 120.400 -0.108 0.000 2.026 159 K HA 0.010 4.330 4.320 -0.000 0.000 0.208 159 K C 2.139 178.724 176.600 -0.025 0.000 1.048 159 K CA 2.117 58.396 56.287 -0.014 0.000 0.929 159 K CB -1.111 31.530 32.500 0.236 0.000 0.713 159 K HN 0.530 nan 8.250 nan 0.000 0.439 160 A N 0.571 123.399 122.820 0.013 0.000 1.898 160 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 160 A C 2.267 179.769 177.584 -0.136 0.000 1.181 160 A CA 1.546 53.514 52.037 -0.114 0.000 0.620 160 A CB -0.671 18.302 19.000 -0.044 0.000 0.819 160 A HN 0.320 nan 8.150 nan 0.000 0.442 161 L N -0.767 120.421 121.223 -0.058 0.000 2.046 161 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 161 L C 2.584 179.469 176.870 0.025 0.000 1.077 161 L CA 1.699 56.560 54.840 0.034 0.000 0.747 161 L CB -0.451 41.741 42.059 0.221 0.000 0.896 161 L HN 0.350 nan 8.230 nan 0.000 0.432 162 K N 0.093 120.412 120.400 -0.134 0.000 2.057 162 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 162 K C 2.133 178.702 176.600 -0.051 0.000 1.049 162 K CA 1.138 57.357 56.287 -0.114 0.000 0.931 162 K CB -0.185 32.133 32.500 -0.303 0.000 0.714 162 K HN 0.227 nan 8.250 nan 0.000 0.440 163 L N 0.164 121.331 121.223 -0.092 0.000 2.046 163 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 163 L C 2.549 179.358 176.870 -0.101 0.000 1.077 163 L CA 1.474 56.255 54.840 -0.097 0.000 0.747 163 L CB -0.910 41.047 42.059 -0.170 0.000 0.896 163 L HN 0.392 nan 8.230 nan 0.000 0.432 164 G N -0.347 108.376 108.800 -0.129 0.000 2.446 164 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 164 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 164 G C 1.103 175.987 174.900 -0.025 0.000 1.168 164 G CA 0.971 46.012 45.100 -0.100 0.000 0.771 164 G HN 0.301 nan 8.290 nan 0.000 0.551 165 D N 0.222 120.636 120.400 0.023 0.000 2.092 165 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 165 D C 2.703 179.030 176.300 0.045 0.000 0.994 165 D CA 1.455 55.492 54.000 0.062 0.000 0.828 165 D CB -0.556 40.327 40.800 0.139 0.000 0.963 165 D HN 0.271 nan 8.370 nan 0.000 0.450 166 S N -0.626 115.095 115.700 0.036 0.000 2.368 166 S HA -0.054 4.415 4.470 -0.000 0.000 0.225 166 S C 1.784 176.398 174.600 0.024 0.000 1.030 166 S CA 0.783 59.002 58.200 0.032 0.000 0.999 166 S CB -0.091 63.121 63.200 0.021 0.000 0.844 166 S HN 0.187 nan 8.310 nan 0.000 0.459 167 L N 0.119 121.348 121.223 0.009 0.000 2.640 167 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 167 L C 0.199 177.078 176.870 0.015 0.000 1.123 167 L CA -0.055 54.793 54.840 0.014 0.000 0.900 167 L CB -0.172 41.889 42.059 0.004 0.000 1.146 167 L HN 0.168 nan 8.230 nan 0.000 0.484 168 K N 1.235 121.641 120.400 0.010 0.000 3.393 168 K HA -0.140 4.179 4.320 -0.000 0.000 0.272 168 K C -0.541 176.054 176.600 -0.007 0.000 1.004 168 K CA 0.398 56.691 56.287 0.010 0.000 0.764 168 K CB -1.001 31.515 32.500 0.026 0.000 1.373 168 K HN 0.166 nan 8.250 nan 0.000 0.458 169 R N -0.289 120.192 120.500 -0.032 0.000 2.771 169 R HA 0.693 5.033 4.340 -0.000 0.000 0.274 169 R C -0.401 175.849 176.300 -0.083 0.000 0.987 169 R CA -0.533 55.533 56.100 -0.057 0.000 0.908 169 R CB 1.872 32.131 30.300 -0.069 0.000 1.213 169 R HN 0.251 nan 8.270 nan 0.000 0.468 170 A N 1.296 124.064 122.820 -0.087 0.000 2.279 170 A HA 0.643 4.963 4.320 -0.000 0.000 0.303 170 A C -0.455 177.034 177.584 -0.159 0.000 1.108 170 A CA -0.516 51.458 52.037 -0.104 0.000 0.830 170 A CB 0.971 19.920 19.000 -0.085 0.000 1.106 170 A HN 0.316 nan 8.150 nan 0.000 0.493 171 V N 3.292 123.099 119.914 -0.178 0.000 2.448 171 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 171 V C -1.989 174.036 176.094 -0.115 0.000 1.025 171 V CA -1.163 60.982 62.300 -0.259 0.000 0.859 171 V CB 1.311 32.930 31.823 -0.339 0.000 0.988 171 V HN 0.929 nan 8.190 nan 0.000 0.431 172 P HA 0.356 nan 4.420 nan 0.000 0.276 172 P C -0.294 177.048 177.300 0.070 0.000 1.252 172 P CA -0.327 62.775 63.100 0.004 0.000 0.802 172 P CB 0.805 32.525 31.700 0.033 0.000 1.035 173 A N 1.545 124.389 122.820 0.040 0.000 2.587 173 A HA -0.005 4.315 4.320 -0.000 0.000 0.235 173 A C 0.768 178.406 177.584 0.090 0.000 1.044 173 A CA 0.784 52.854 52.037 0.055 0.000 0.754 173 A CB -0.979 18.039 19.000 0.031 0.000 0.968 173 A HN 0.752 nan 8.150 nan 0.000 0.509 174 D N -0.846 119.613 120.400 0.097 0.000 3.076 174 D HA -0.180 4.460 4.640 -0.000 0.000 0.218 174 D C -0.237 176.125 176.300 0.104 0.000 1.156 174 D CA 1.550 55.597 54.000 0.078 0.000 0.921 174 D CB -1.818 39.000 40.800 0.031 0.000 1.113 174 D HN 0.801 nan 8.370 nan 0.000 0.418 175 W N 2.865 124.154 121.300 -0.019 0.000 2.193 175 W HA 0.210 4.870 4.660 -0.000 0.000 0.338 175 W C -1.532 174.979 176.519 -0.012 0.000 1.310 175 W CA -0.879 56.453 57.345 -0.021 0.000 1.243 175 W CB 0.571 30.021 29.460 -0.016 0.000 1.165 175 W HN -0.123 nan 8.180 nan 0.000 0.566 176 P HA 0.070 nan 4.420 nan 0.000 0.249 176 P C -0.496 176.443 177.300 -0.602 0.000 1.583 176 P CA 0.380 62.581 63.100 -1.497 0.000 0.988 176 P CB 0.266 30.954 31.700 -1.686 0.000 1.530 177 N N 0.699 119.211 118.700 -0.314 0.000 2.535 177 N HA 0.057 4.796 4.740 -0.000 0.000 0.294 177 N C 0.085 175.538 175.510 -0.095 0.000 1.408 177 N CA -0.159 52.783 53.050 -0.179 0.000 0.927 177 N CB -0.221 38.184 38.487 -0.138 0.000 1.276 177 N HN 0.244 nan 8.380 nan 0.000 0.505 178 N N 0.956 119.613 118.700 -0.070 0.000 2.492 178 N HA -0.010 4.730 4.740 -0.000 0.000 0.260 178 N C 0.469 175.944 175.510 -0.059 0.000 1.215 178 N CA 0.392 53.426 53.050 -0.027 0.000 0.923 178 N CB 1.165 39.663 38.487 0.017 0.000 1.092 178 N HN 0.160 nan 8.380 nan 0.000 0.448 179 E N 2.428 122.603 120.200 -0.042 0.000 2.371 179 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 179 E C 1.295 177.857 176.600 -0.065 0.000 1.012 179 E CA 0.638 57.010 56.400 -0.046 0.000 0.860 179 E CB 0.329 30.013 29.700 -0.026 0.000 0.811 179 E HN 0.654 nan 8.360 nan 0.000 0.502 180 I N 0.461 120.982 120.570 -0.081 0.000 2.385 180 I HA -0.053 4.117 4.170 -0.000 0.000 0.244 180 I C 2.102 178.054 176.117 -0.274 0.000 1.089 180 I CA 0.858 62.076 61.300 -0.136 0.000 1.410 180 I CB 0.060 38.004 38.000 -0.092 0.000 1.117 180 I HN 0.095 nan 8.210 nan 0.000 0.429 181 I N -2.103 118.237 120.570 -0.383 0.000 4.147 181 I HA 0.554 4.724 4.170 -0.000 0.000 0.329 181 I C 1.165 177.023 176.117 -0.432 0.000 1.424 181 I CA 0.048 60.884 61.300 -0.775 0.000 1.127 181 I CB 0.233 37.330 38.000 -1.504 0.000 1.128 181 I HN 0.278 nan 8.210 nan 0.000 0.417 182 G N 3.811 112.491 108.800 -0.200 0.000 2.574 182 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.301 182 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.301 182 G C 0.711 175.556 174.900 -0.092 0.000 1.166 182 G CA 0.792 45.822 45.100 -0.116 0.000 0.971 182 G HN 0.762 nan 8.290 nan 0.000 0.542 183 E N 2.018 122.188 120.200 -0.050 0.000 2.465 183 E HA 0.384 4.733 4.350 -0.000 0.000 0.191 183 E C 1.247 178.115 176.600 0.446 0.000 1.053 183 E CA 0.362 56.774 56.400 0.020 0.000 0.869 183 E CB -0.184 29.469 29.700 -0.079 0.000 0.977 183 E HN 0.948 nan 8.360 nan 0.000 0.483 184 G N 1.450 110.422 108.800 0.286 0.000 2.559 184 G HA2 0.305 4.264 3.960 -0.000 0.000 0.235 184 G HA3 0.305 4.264 3.960 -0.000 0.000 0.235 184 G C -0.481 174.623 174.900 0.339 0.000 1.266 184 G CA -0.276 45.060 45.100 0.393 0.000 0.847 184 G HN 0.173 nan 8.290 nan 0.000 0.583 185 L N 0.702 122.115 121.223 0.317 0.000 2.362 185 L HA 0.467 4.806 4.340 -0.000 0.000 0.271 185 L C -0.110 176.847 176.870 0.145 0.000 1.002 185 L CA -0.858 54.040 54.840 0.096 0.000 0.818 185 L CB 2.283 44.332 42.059 -0.017 0.000 1.298 185 L HN 0.351 nan 8.230 nan 0.000 0.420 186 I N 2.159 122.750 120.570 0.036 0.000 2.396 186 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 186 I C -0.115 175.984 176.117 -0.031 0.000 0.999 186 I CA -0.692 60.634 61.300 0.042 0.000 1.310 186 I CB 1.792 39.751 38.000 -0.067 0.000 1.404 186 I HN 0.198 nan 8.210 nan 0.000 0.496 187 V N 8.069 127.932 119.914 -0.084 0.000 2.508 187 V HA 0.133 4.253 4.120 -0.000 0.000 0.281 187 V C -2.041 174.004 176.094 -0.082 0.000 1.041 187 V CA -1.495 60.700 62.300 -0.176 0.000 1.016 187 V CB 0.200 31.741 31.823 -0.470 0.000 0.984 187 V HN 0.603 nan 8.190 nan 0.000 0.478 188 P HA 0.123 nan 4.420 nan 0.000 0.264 188 P C -2.368 174.957 177.300 0.041 0.000 1.183 188 P CA -0.633 62.466 63.100 -0.002 0.000 0.763 188 P CB -0.203 31.502 31.700 0.008 0.000 0.807 189 P HA 0.227 nan 4.420 nan 0.000 0.272 189 P C -2.531 174.901 177.300 0.219 0.000 1.223 189 P CA -1.560 61.648 63.100 0.180 0.000 0.784 189 P CB -0.667 31.165 31.700 0.220 0.000 0.923 190 P HA 0.079 nan 4.420 nan 0.000 0.269 190 P C 0.692 178.139 177.300 0.246 0.000 1.209 190 P CA 0.265 63.516 63.100 0.251 0.000 0.776 190 P CB 0.054 31.921 31.700 0.278 0.000 0.876 191 T N -3.328 111.303 114.554 0.128 0.000 3.084 191 T HA 0.222 4.572 4.350 -0.000 0.000 0.270 191 T C 0.368 175.083 174.700 0.024 0.000 1.008 191 T CA -0.109 62.050 62.100 0.097 0.000 0.900 191 T CB -0.522 68.392 68.868 0.075 0.000 1.084 191 T HN 0.527 nan 8.240 nan 0.000 0.538 192 T N -1.711 112.832 114.554 -0.017 0.000 2.906 192 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 192 T C 0.565 175.170 174.700 -0.158 0.000 1.075 192 T CA -0.775 61.284 62.100 -0.069 0.000 1.005 192 T CB 2.450 71.295 68.868 -0.037 0.000 1.136 192 T HN -0.020 nan 8.240 nan 0.000 0.498 193 E N 0.442 120.536 120.200 -0.177 0.000 2.085 193 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 193 E C 1.164 177.660 176.600 -0.172 0.000 0.994 193 E CA 1.449 57.707 56.400 -0.236 0.000 0.801 193 E CB -0.009 29.591 29.700 -0.166 0.000 0.743 193 E HN 0.631 nan 8.360 nan 0.000 0.453 194 D N 0.282 120.622 120.400 -0.099 0.000 2.117 194 D HA -0.165 4.474 4.640 -0.000 0.000 0.198 194 D C 1.897 178.172 176.300 -0.041 0.000 0.982 194 D CA 0.873 54.837 54.000 -0.059 0.000 0.828 194 D CB -0.209 40.570 40.800 -0.035 0.000 0.967 194 D HN 0.174 nan 8.370 nan 0.000 0.464 195 Q N 0.266 120.046 119.800 -0.034 0.000 2.079 195 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 195 Q C 2.004 178.016 176.000 0.021 0.000 0.974 195 Q CA 1.415 57.223 55.803 0.008 0.000 0.840 195 Q CB 0.002 28.757 28.738 0.028 0.000 0.898 195 Q HN 0.180 nan 8.270 nan 0.000 0.430 196 A N 0.879 123.667 122.820 -0.054 0.000 1.877 196 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 196 A C 2.065 179.646 177.584 -0.005 0.000 1.186 196 A CA 1.347 53.355 52.037 -0.048 0.000 0.620 196 A CB -0.464 18.235 19.000 -0.502 0.000 0.822 196 A HN 0.219 nan 8.150 nan 0.000 0.443 197 R N -0.052 120.407 120.500 -0.069 0.000 2.094 197 R HA -0.100 4.239 4.340 -0.000 0.000 0.239 197 R C 2.395 178.707 176.300 0.020 0.000 1.137 197 R CA 1.751 57.837 56.100 -0.024 0.000 0.943 197 R CB -1.445 28.828 30.300 -0.044 0.000 0.850 197 R HN 0.515 nan 8.270 nan 0.000 0.433 198 A N 0.176 123.009 122.820 0.021 0.000 1.930 198 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 198 A C 2.245 179.864 177.584 0.058 0.000 1.175 198 A CA 1.574 53.629 52.037 0.031 0.000 0.627 198 A CB -0.428 18.588 19.000 0.027 0.000 0.815 198 A HN 0.297 nan 8.150 nan 0.000 0.443 199 R N -1.232 119.328 120.500 0.099 0.000 2.075 199 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 199 R C 1.971 178.356 176.300 0.141 0.000 1.126 199 R CA 1.692 57.886 56.100 0.157 0.000 0.963 199 R CB -0.232 30.207 30.300 0.231 0.000 0.858 199 R HN 0.384 nan 8.270 nan 0.000 0.435 200 M N 0.387 120.066 119.600 0.131 0.000 2.175 200 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 200 M C 1.793 178.128 176.300 0.058 0.000 1.063 200 M CA 1.596 56.962 55.300 0.110 0.000 1.119 200 M CB -0.737 31.941 32.600 0.129 0.000 1.377 200 M HN 0.189 nan 8.290 nan 0.000 0.415 201 E N 0.355 120.580 120.200 0.043 0.000 2.150 201 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 201 E C 2.036 178.636 176.600 -0.000 0.000 0.985 201 E CA 1.526 57.936 56.400 0.018 0.000 0.814 201 E CB -0.002 29.706 29.700 0.013 0.000 0.752 201 E HN 0.567 nan 8.360 nan 0.000 0.466 202 S N -0.430 115.268 115.700 -0.003 0.000 2.399 202 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 202 S C 1.890 176.449 174.600 -0.068 0.000 1.022 202 S CA 0.837 59.013 58.200 -0.040 0.000 0.983 202 S CB -0.413 62.754 63.200 -0.056 0.000 0.803 202 S HN 0.385 nan 8.310 nan 0.000 0.480 203 G N 1.250 110.017 108.800 -0.054 0.000 2.187 203 G HA2 -0.417 3.542 3.960 -0.000 0.000 0.261 203 G HA3 -0.417 3.542 3.960 -0.000 0.000 0.261 203 G C 0.596 175.409 174.900 -0.146 0.000 1.000 203 G CA 0.769 45.825 45.100 -0.073 0.000 0.718 203 G HN 0.708 nan 8.290 nan 0.000 0.519 204 Q N -1.302 118.351 119.800 -0.245 0.000 2.224 204 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 204 Q C 0.398 176.048 176.000 -0.584 0.000 0.970 204 Q CA 0.854 56.356 55.803 -0.502 0.000 0.865 204 Q CB 0.033 28.306 28.738 -0.775 0.000 0.922 204 Q HN 0.704 nan 8.270 nan 0.000 0.445 205 Y N -0.586 119.659 120.300 -0.091 0.000 2.536 205 Y HA 0.451 5.001 4.550 -0.000 0.000 0.347 205 Y C -0.352 175.400 175.900 -0.247 0.000 1.000 205 Y CA -1.482 56.523 58.100 -0.159 0.000 1.051 205 Y CB 1.266 39.668 38.460 -0.097 0.000 1.259 205 Y HN -0.199 nan 8.280 nan 0.000 0.468 206 R N 1.379 121.704 120.500 -0.290 0.000 2.590 206 R HA 0.410 4.750 4.340 -0.000 0.000 0.274 206 R C -0.564 175.537 176.300 -0.332 0.000 1.061 206 R CA 0.089 55.896 56.100 -0.488 0.000 1.081 206 R CB 0.532 30.150 30.300 -1.136 0.000 0.984 206 R HN 0.790 nan 8.270 nan 0.000 0.448 207 S N 1.503 117.111 115.700 -0.154 0.000 2.550 207 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 207 S C -0.435 174.089 174.600 -0.127 0.000 1.145 207 S CA -0.934 57.226 58.200 -0.068 0.000 0.852 207 S CB 1.459 64.642 63.200 -0.027 0.000 1.119 207 S HN 0.306 nan 8.310 nan 0.000 0.465 208 L N 1.011 122.066 121.223 -0.280 0.000 2.537 208 L HA 0.588 4.928 4.340 -0.000 0.000 0.224 208 L C 0.316 176.969 176.870 -0.362 0.000 1.065 208 L CA 1.314 55.924 54.840 -0.383 0.000 0.860 208 L CB -0.566 41.066 42.059 -0.711 0.000 1.086 208 L HN 0.946 nan 8.230 nan 0.000 0.482 209 D N -2.985 117.134 120.400 -0.468 0.000 2.692 209 D HA 0.066 4.706 4.640 -0.000 0.000 0.290 209 D C 0.563 176.624 176.300 -0.398 0.000 1.281 209 D CA -0.424 53.289 54.000 -0.478 0.000 0.804 209 D CB 0.414 40.726 40.800 -0.814 0.000 1.331 209 D HN -0.007 nan 8.370 nan 0.000 0.432 210 W N 1.046 122.302 121.300 -0.074 0.000 2.364 210 W HA -0.060 4.599 4.660 -0.000 0.000 0.281 210 W C 1.128 177.702 176.519 0.092 0.000 1.219 210 W CA 0.629 58.003 57.345 0.048 0.000 1.220 210 W CB -0.849 28.690 29.460 0.132 0.000 1.127 210 W HN 0.509 nan 8.180 nan 0.000 0.556 211 W N -1.559 119.434 121.300 -0.513 0.000 3.278 211 W HA 0.338 4.998 4.660 -0.000 0.000 0.308 211 W C -0.293 176.165 176.519 -0.102 0.000 1.253 211 W CA -0.840 56.263 57.345 -0.404 0.000 1.759 211 W CB -1.565 27.329 29.460 -0.943 0.000 1.093 211 W HN -0.122 nan 8.180 nan 0.000 0.648 212 F N 2.241 121.779 119.950 -0.687 0.000 2.769 212 F HA 0.438 4.965 4.527 -0.000 0.000 0.358 212 F C -0.814 174.860 175.800 -0.210 0.000 1.285 212 F CA -0.447 57.242 58.000 -0.517 0.000 1.199 212 F CB 0.100 38.502 39.000 -0.997 0.000 1.558 212 F HN -0.339 nan 8.300 nan 0.000 0.583 213 C N 4.014 123.455 119.300 0.235 0.000 2.391 213 C HA 0.629 5.089 4.460 -0.000 0.000 0.339 213 C C -0.679 174.463 174.990 0.253 0.000 1.205 213 C CA -0.409 58.704 59.018 0.158 0.000 1.937 213 C CB 1.019 28.740 27.740 -0.031 0.000 2.341 213 C HN 0.874 nan 8.230 nan 0.000 0.516 214 W N 2.125 123.429 121.300 0.007 0.000 3.025 214 W HA 0.675 5.334 4.660 -0.000 0.000 0.343 214 W C -1.676 174.895 176.519 0.086 0.000 1.246 214 W CA -0.802 56.556 57.345 0.022 0.000 1.178 214 W CB 0.840 30.372 29.460 0.120 0.000 1.463 214 W HN 0.710 nan 8.180 nan 0.000 0.578 215 D N -0.671 119.903 120.400 0.291 0.000 2.825 215 D HA 0.440 5.080 4.640 -0.000 0.000 0.327 215 D C -0.763 175.724 176.300 0.312 0.000 1.277 215 D CA -0.450 53.631 54.000 0.134 0.000 0.950 215 D CB 1.183 42.082 40.800 0.165 0.000 1.438 215 D HN 0.295 nan 8.370 nan 0.000 0.526 216 T N -2.320 112.357 114.554 0.204 0.000 3.427 216 T HA 0.450 4.800 4.350 -0.000 0.000 0.306 216 T C -1.966 172.833 174.700 0.166 0.000 1.733 216 T CA -0.945 61.298 62.100 0.240 0.000 1.599 216 T CB 0.726 69.733 68.868 0.231 0.000 0.964 216 T HN 0.284 nan 8.240 nan 0.000 0.701 217 P HA 0.328 nan 4.420 nan 0.000 0.245 217 P C 0.544 177.909 177.300 0.108 0.000 1.203 217 P CA -0.104 63.063 63.100 0.112 0.000 0.792 217 P CB 0.081 31.840 31.700 0.098 0.000 0.997 218 A N 1.044 123.953 122.820 0.148 0.000 2.388 218 A HA 0.456 4.776 4.320 -0.000 0.000 0.257 218 A C 0.760 178.423 177.584 0.131 0.000 1.095 218 A CA -0.196 51.936 52.037 0.159 0.000 0.791 218 A CB 0.059 19.233 19.000 0.290 0.000 1.029 218 A HN 0.289 nan 8.150 nan 0.000 0.489 219 S N 1.650 117.409 115.700 0.099 0.000 2.593 219 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 219 S C 1.163 175.798 174.600 0.059 0.000 1.334 219 S CA 0.033 58.272 58.200 0.066 0.000 1.015 219 S CB 0.781 64.008 63.200 0.046 0.000 0.912 219 S HN 0.825 nan 8.310 nan 0.000 0.541 220 R N 0.628 121.147 120.500 0.032 0.000 2.103 220 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 220 R C 1.042 177.335 176.300 -0.012 0.000 1.142 220 R CA 2.147 58.251 56.100 0.005 0.000 0.960 220 R CB -0.579 29.718 30.300 -0.004 0.000 0.858 220 R HN 0.774 nan 8.270 nan 0.000 0.439 221 D N 0.432 120.828 120.400 -0.006 0.000 2.097 221 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 221 D C 1.462 177.747 176.300 -0.025 0.000 0.989 221 D CA 1.328 55.315 54.000 -0.022 0.000 0.827 221 D CB -0.355 40.439 40.800 -0.011 0.000 0.966 221 D HN 0.265 nan 8.370 nan 0.000 0.456 222 D N -0.121 120.291 120.400 0.020 0.000 2.117 222 D HA -0.081 4.558 4.640 -0.000 0.000 0.198 222 D C 2.314 178.657 176.300 0.071 0.000 0.982 222 D CA 0.382 54.419 54.000 0.062 0.000 0.828 222 D CB -0.165 40.706 40.800 0.120 0.000 0.967 222 D HN 0.058 nan 8.370 nan 0.000 0.464 223 V N 1.472 121.413 119.914 0.045 0.000 2.295 223 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 223 V C 2.302 178.258 176.094 -0.230 0.000 1.049 223 V CA 1.689 63.911 62.300 -0.130 0.000 1.024 223 V CB -0.453 31.302 31.823 -0.114 0.000 0.648 223 V HN 0.203 nan 8.190 nan 0.000 0.447 224 E N -0.215 119.889 120.200 -0.160 0.000 2.106 224 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 224 E C 2.227 178.678 176.600 -0.248 0.000 0.984 224 E CA 1.263 57.553 56.400 -0.184 0.000 0.806 224 E CB -0.120 29.504 29.700 -0.127 0.000 0.750 224 E HN 0.750 nan 8.360 nan 0.000 0.458 225 E N 1.117 121.168 120.200 -0.249 0.000 2.038 225 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 225 E C 2.052 178.207 176.600 -0.742 0.000 1.000 225 E CA 1.330 57.487 56.400 -0.405 0.000 0.803 225 E CB -0.108 29.438 29.700 -0.256 0.000 0.750 225 E HN 0.205 nan 8.360 nan 0.000 0.448 226 A N 1.156 123.702 122.820 -0.457 0.000 1.902 226 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 226 A C 2.256 179.634 177.584 -0.342 0.000 1.181 226 A CA 1.588 53.418 52.037 -0.346 0.000 0.623 226 A CB -0.577 18.399 19.000 -0.041 0.000 0.818 226 A HN 0.274 nan 8.150 nan 0.000 0.443 227 R N -0.479 119.811 120.500 -0.350 0.000 2.115 227 R HA -0.093 4.246 4.340 -0.000 0.000 0.230 227 R C 2.385 178.554 176.300 -0.217 0.000 1.111 227 R CA 1.337 57.279 56.100 -0.262 0.000 0.976 227 R CB -0.240 29.906 30.300 -0.255 0.000 0.870 227 R HN 0.581 nan 8.270 nan 0.000 0.445 228 R N -0.384 119.936 120.500 -0.301 0.000 2.096 228 R HA -0.173 4.166 4.340 -0.000 0.000 0.235 228 R C 1.667 177.887 176.300 -0.133 0.000 1.127 228 R CA 1.751 57.712 56.100 -0.232 0.000 0.968 228 R CB -0.435 29.695 30.300 -0.283 0.000 0.861 228 R HN 0.371 nan 8.270 nan 0.000 0.440 229 Y N 0.784 121.032 120.300 -0.087 0.000 2.114 229 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 229 Y C 2.326 178.180 175.900 -0.076 0.000 1.165 229 Y CA 1.007 59.052 58.100 -0.091 0.000 1.148 229 Y CB -0.211 38.190 38.460 -0.098 0.000 0.972 229 Y HN 0.064 nan 8.280 nan 0.000 0.504 230 L N -0.245 121.022 121.223 0.073 0.000 2.056 230 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 230 L C 2.658 179.525 176.870 -0.006 0.000 1.078 230 L CA 1.184 56.037 54.840 0.022 0.000 0.749 230 L CB -0.529 41.525 42.059 -0.009 0.000 0.901 230 L HN 0.166 nan 8.230 nan 0.000 0.433 231 R N 0.726 121.208 120.500 -0.030 0.000 2.083 231 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 231 R C 2.481 178.771 176.300 -0.016 0.000 1.137 231 R CA 1.813 57.893 56.100 -0.033 0.000 0.951 231 R CB -0.204 30.064 30.300 -0.054 0.000 0.851 231 R HN 0.204 nan 8.270 nan 0.000 0.434 232 R N 0.023 120.521 120.500 -0.004 0.000 2.081 232 R HA -0.116 4.223 4.340 -0.000 0.000 0.235 232 R C 2.167 178.468 176.300 0.001 0.000 1.131 232 R CA 1.607 57.710 56.100 0.004 0.000 0.960 232 R CB -0.380 29.933 30.300 0.022 0.000 0.856 232 R HN 0.345 nan 8.270 nan 0.000 0.436 233 A N 0.515 123.337 122.820 0.003 0.000 1.940 233 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 233 A C 2.266 179.847 177.584 -0.005 0.000 1.176 233 A CA 1.826 53.859 52.037 -0.007 0.000 0.631 233 A CB -0.692 18.305 19.000 -0.005 0.000 0.814 233 A HN 0.555 nan 8.150 nan 0.000 0.446 234 A N -0.559 122.259 122.820 -0.004 0.000 2.123 234 A HA 0.136 4.455 4.320 -0.000 0.000 0.214 234 A C 0.818 178.399 177.584 -0.004 0.000 1.152 234 A CA 0.202 52.236 52.037 -0.005 0.000 0.728 234 A CB -0.138 18.856 19.000 -0.009 0.000 0.814 234 A HN 0.616 nan 8.150 nan 0.000 0.464 235 E N 0.817 121.015 120.200 -0.004 0.000 2.338 235 E HA 0.196 4.546 4.350 -0.000 0.000 0.272 235 E C -0.086 176.516 176.600 0.003 0.000 1.029 235 E CA -0.353 56.046 56.400 -0.002 0.000 0.872 235 E CB 0.803 30.501 29.700 -0.003 0.000 1.015 235 E HN 0.293 nan 8.360 nan 0.000 0.417 236 K N 4.383 124.786 120.400 0.006 0.000 2.379 236 K HA 0.142 4.461 4.320 -0.000 0.000 0.284 236 K C -2.224 174.384 176.600 0.014 0.000 1.044 236 K CA -1.510 54.784 56.287 0.012 0.000 0.974 236 K CB 0.308 32.816 32.500 0.013 0.000 0.962 236 K HN 0.189 nan 8.250 nan 0.000 0.474 237 P HA -0.005 nan 4.420 nan 0.000 0.265 237 P C -0.213 177.099 177.300 0.019 0.000 1.193 237 P CA -0.070 63.043 63.100 0.021 0.000 0.765 237 P CB 1.072 32.791 31.700 0.032 0.000 0.823 238 A N 3.329 126.157 122.820 0.013 0.000 1.930 238 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 238 A C 0.945 178.532 177.584 0.006 0.000 1.175 238 A CA 1.424 53.465 52.037 0.008 0.000 0.627 238 A CB -0.281 18.721 19.000 0.003 0.000 0.815 238 A HN 0.534 nan 8.150 nan 0.000 0.443 239 K N -0.556 119.849 120.400 0.007 0.000 2.498 239 K HA 0.594 4.914 4.320 -0.000 0.000 0.254 239 K C -1.708 174.898 176.600 0.011 0.000 0.933 239 K CA -0.581 55.705 56.287 -0.002 0.000 0.806 239 K CB 1.519 34.009 32.500 -0.017 0.000 1.301 239 K HN 0.227 nan 8.250 nan 0.000 0.432 240 L N 5.200 126.427 121.223 0.006 0.000 2.307 240 L HA 0.293 4.633 4.340 -0.000 0.000 0.282 240 L C 1.582 178.462 176.870 0.017 0.000 1.051 240 L CA -0.471 54.404 54.840 0.058 0.000 0.804 240 L CB 1.094 43.260 42.059 0.177 0.000 1.197 240 L HN 0.679 nan 8.230 nan 0.000 0.431 241 L N 2.278 123.545 121.223 0.073 0.000 2.127 241 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 241 L C 2.292 179.204 176.870 0.070 0.000 1.089 241 L CA 1.529 56.404 54.840 0.059 0.000 0.757 241 L CB -0.543 41.564 42.059 0.080 0.000 0.899 241 L HN 0.742 nan 8.230 nan 0.000 0.434 242 Y N 0.444 120.769 120.300 0.042 0.000 2.274 242 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 242 Y C 2.115 178.035 175.900 0.033 0.000 1.145 242 Y CA 1.295 59.424 58.100 0.047 0.000 1.203 242 Y CB -0.520 37.975 38.460 0.058 0.000 0.984 242 Y HN 0.181 nan 8.280 nan 0.000 0.533 243 E N 0.896 120.635 120.200 -0.769 0.000 2.028 243 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 243 E C 0.914 177.356 176.600 -0.263 0.000 0.984 243 E CA 0.768 56.779 56.400 -0.649 0.000 0.800 243 E CB -0.147 29.222 29.700 -0.551 0.000 0.758 243 E HN 0.578 nan 8.360 nan 0.000 0.448 244 E N 0.000 120.098 120.200 -0.170 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 244 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440