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 1ofh_1_M DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELPN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 T N 4.279 118.815 114.554 -0.030 0.000 3.031 2 T HA 0.560 4.910 4.350 -0.000 0.000 0.305 2 T C -0.831 173.808 174.700 -0.102 0.000 0.985 2 T CA -0.652 61.414 62.100 -0.056 0.000 1.008 2 T CB 0.650 69.497 68.868 -0.034 0.000 1.005 2 T HN 0.406 nan 8.240 nan 0.000 0.444 3 I N 3.569 124.079 120.570 -0.100 0.000 2.418 3 I HA 0.616 4.786 4.170 -0.000 0.000 0.287 3 I C -0.349 175.714 176.117 -0.091 0.000 1.008 3 I CA -1.028 60.210 61.300 -0.103 0.000 1.104 3 I CB 1.518 39.466 38.000 -0.086 0.000 1.264 3 I HN 0.355 nan 8.210 nan 0.000 0.438 4 V N 5.487 125.339 119.914 -0.104 0.000 2.789 4 V HA 0.706 4.826 4.120 -0.000 0.000 0.311 4 V C -0.693 175.352 176.094 -0.081 0.000 1.073 4 V CA -0.181 62.063 62.300 -0.092 0.000 0.921 4 V CB 2.387 34.144 31.823 -0.111 0.000 1.009 4 V HN 0.848 nan 8.190 nan 0.000 0.426 5 S N 4.222 119.885 115.700 -0.060 0.000 2.521 5 S HA 0.877 5.347 4.470 -0.000 0.000 0.295 5 S C -1.536 173.039 174.600 -0.041 0.000 1.098 5 S CA -0.453 57.719 58.200 -0.048 0.000 0.999 5 S CB 1.660 64.840 63.200 -0.033 0.000 1.034 5 S HN 0.854 nan 8.310 nan 0.000 0.483 6 V N 5.229 125.121 119.914 -0.036 0.000 2.612 6 V HA 0.536 4.656 4.120 -0.000 0.000 0.301 6 V C -0.278 175.809 176.094 -0.012 0.000 1.059 6 V CA -0.809 61.476 62.300 -0.025 0.000 0.886 6 V CB 1.751 33.557 31.823 -0.029 0.000 1.007 6 V HN 0.876 nan 8.190 nan 0.000 0.426 7 R N 4.397 124.893 120.500 -0.007 0.000 2.294 7 R HA 0.806 5.146 4.340 -0.000 0.000 0.319 7 R C -0.586 175.716 176.300 0.004 0.000 0.984 7 R CA -0.637 55.463 56.100 0.000 0.000 0.861 7 R CB 1.191 31.491 30.300 -0.001 0.000 1.104 7 R HN 0.812 nan 8.270 nan 0.000 0.451 8 R N 3.746 124.252 120.500 0.010 0.000 2.560 8 R HA 0.107 4.447 4.340 -0.000 0.000 0.267 8 R C -1.198 175.111 176.300 0.015 0.000 1.150 8 R CA -0.481 55.626 56.100 0.011 0.000 0.997 8 R CB 0.826 31.133 30.300 0.012 0.000 1.250 8 R HN 0.907 nan 8.270 nan 0.000 0.433 9 N N 2.570 121.277 118.700 0.012 0.000 2.746 9 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 9 N C 0.534 176.052 175.510 0.013 0.000 1.055 9 N CA 1.669 54.726 53.050 0.012 0.000 0.699 9 N CB -1.057 37.439 38.487 0.014 0.000 0.919 9 N HN 1.123 nan 8.380 nan 0.000 0.548 10 G N -0.351 108.455 108.800 0.010 0.000 4.039 10 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.220 10 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.220 10 G C -0.012 174.895 174.900 0.013 0.000 1.391 10 G CA 0.595 45.702 45.100 0.010 0.000 0.920 10 G HN 0.529 nan 8.290 nan 0.000 0.599 11 Q N 0.677 120.488 119.800 0.018 0.000 2.330 11 Q HA 0.480 4.820 4.340 -0.000 0.000 0.279 11 Q C -0.173 175.842 176.000 0.024 0.000 1.024 11 Q CA 0.301 56.119 55.803 0.025 0.000 0.900 11 Q CB 2.267 31.026 28.738 0.035 0.000 1.221 11 Q HN 0.574 nan 8.270 nan 0.000 0.396 12 V N 3.770 123.698 119.914 0.023 0.000 2.555 12 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 12 V C -0.877 175.229 176.094 0.021 0.000 1.038 12 V CA -0.540 61.769 62.300 0.016 0.000 0.887 12 V CB 1.894 33.722 31.823 0.008 0.000 0.991 12 V HN 0.540 nan 8.190 nan 0.000 0.434 13 V N 6.009 125.927 119.914 0.007 0.000 2.823 13 V HA 0.656 4.776 4.120 -0.000 0.000 0.312 13 V C -0.768 175.309 176.094 -0.029 0.000 1.072 13 V CA -0.602 61.695 62.300 -0.005 0.000 0.937 13 V CB 2.214 34.022 31.823 -0.026 0.000 1.013 13 V HN 0.653 nan 8.190 nan 0.000 0.430 14 V N 2.485 122.382 119.914 -0.030 0.000 2.488 14 V HA 0.814 4.934 4.120 -0.000 0.000 0.293 14 V C 0.276 176.339 176.094 -0.051 0.000 1.027 14 V CA -0.158 62.121 62.300 -0.035 0.000 0.862 14 V CB 1.721 33.542 31.823 -0.004 0.000 1.008 14 V HN 1.044 nan 8.190 nan 0.000 0.428 15 G N 2.313 111.055 108.800 -0.097 0.000 2.519 15 G HA2 0.841 4.801 3.960 -0.000 0.000 0.307 15 G HA3 0.841 4.801 3.960 -0.000 0.000 0.307 15 G C -0.423 174.388 174.900 -0.148 0.000 1.266 15 G CA -0.287 44.738 45.100 -0.125 0.000 0.970 15 G HN 1.055 nan 8.290 nan 0.000 0.481 16 G N 0.025 108.750 108.800 -0.126 0.000 2.725 16 G HA2 0.635 4.595 3.960 -0.000 0.000 0.288 16 G HA3 0.635 4.595 3.960 -0.000 0.000 0.288 16 G C -0.852 174.011 174.900 -0.062 0.000 1.399 16 G CA -0.575 44.446 45.100 -0.130 0.000 0.859 16 G HN 0.730 nan 8.290 nan 0.000 0.479 17 D N -1.391 118.994 120.400 -0.025 0.000 2.478 17 D HA 0.485 5.125 4.640 -0.000 0.000 0.274 17 D C 0.712 177.061 176.300 0.081 0.000 1.234 17 D CA 0.024 54.100 54.000 0.127 0.000 1.069 17 D CB 1.592 42.465 40.800 0.122 0.000 1.113 17 D HN 0.750 nan 8.370 nan 0.000 0.571 18 G N -1.292 107.569 108.800 0.100 0.000 3.979 18 G HA2 0.014 3.974 3.960 -0.000 0.000 0.287 18 G HA3 0.014 3.974 3.960 -0.000 0.000 0.287 18 G C 0.104 175.035 174.900 0.051 0.000 1.011 18 G CA -0.301 44.834 45.100 0.058 0.000 0.818 18 G HN 0.461 nan 8.290 nan 0.000 0.470 19 Q N 1.280 121.118 119.800 0.063 0.000 2.288 19 Q HA 0.479 4.819 4.340 -0.000 0.000 0.258 19 Q C -0.968 175.071 176.000 0.065 0.000 0.957 19 Q CA -0.142 55.704 55.803 0.072 0.000 0.919 19 Q CB 1.484 30.283 28.738 0.101 0.000 1.185 19 Q HN 0.019 nan 8.270 nan 0.000 0.408 20 V N 3.314 123.265 119.914 0.063 0.000 2.384 20 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 20 V C -0.474 175.662 176.094 0.071 0.000 1.020 20 V CA -0.616 61.716 62.300 0.054 0.000 0.850 20 V CB 1.662 33.513 31.823 0.047 0.000 0.987 20 V HN 0.755 nan 8.190 nan 0.000 0.436 21 S N 4.723 120.463 115.700 0.067 0.000 2.532 21 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 21 S C -0.722 173.904 174.600 0.043 0.000 1.083 21 S CA -0.505 57.751 58.200 0.094 0.000 1.025 21 S CB 1.852 65.167 63.200 0.192 0.000 1.056 21 S HN 0.615 nan 8.310 nan 0.000 0.494 22 L N 2.970 124.229 121.223 0.060 0.000 2.417 22 L HA 0.665 5.005 4.340 -0.000 0.000 0.259 22 L C 0.589 177.492 176.870 0.055 0.000 1.023 22 L CA 0.917 55.779 54.840 0.038 0.000 0.901 22 L CB -0.402 41.678 42.059 0.035 0.000 1.227 22 L HN 0.963 nan 8.230 nan 0.000 0.454 23 G N 3.923 112.750 108.800 0.044 0.000 2.559 23 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.282 23 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.282 23 G C 0.436 175.442 174.900 0.177 0.000 1.177 23 G CA 0.333 45.477 45.100 0.074 0.000 0.960 23 G HN 0.570 nan 8.290 nan 0.000 0.540 24 N N 2.144 120.943 118.700 0.165 0.000 2.401 24 N HA 0.344 5.084 4.740 -0.000 0.000 0.264 24 N C 0.234 175.818 175.510 0.123 0.000 1.238 24 N CA 0.995 54.164 53.050 0.199 0.000 0.889 24 N CB 0.980 39.544 38.487 0.127 0.000 1.196 24 N HN 1.068 nan 8.380 nan 0.000 0.511 25 T N -2.894 111.732 114.554 0.120 0.000 2.906 25 T HA 0.567 4.917 4.350 -0.000 0.000 0.295 25 T C -0.221 174.532 174.700 0.089 0.000 1.061 25 T CA -0.610 61.537 62.100 0.079 0.000 1.000 25 T CB 2.007 70.908 68.868 0.055 0.000 1.103 25 T HN -0.237 nan 8.240 nan 0.000 0.486 26 V N 4.067 124.021 119.914 0.067 0.000 2.509 26 V HA 0.324 4.444 4.120 -0.000 0.000 0.284 26 V C 1.077 177.201 176.094 0.049 0.000 1.047 26 V CA -0.599 61.740 62.300 0.066 0.000 0.952 26 V CB 1.106 32.961 31.823 0.053 0.000 0.988 26 V HN 0.993 nan 8.190 nan 0.000 0.469 27 M N 2.518 122.148 119.600 0.050 0.000 2.557 27 M HA 0.252 4.732 4.480 -0.000 0.000 0.262 27 M C 0.783 177.104 176.300 0.035 0.000 1.168 27 M CA 0.987 56.310 55.300 0.039 0.000 1.194 27 M CB 0.451 33.073 32.600 0.037 0.000 1.311 27 M HN 0.599 nan 8.290 nan 0.000 0.489 28 K N -1.019 119.405 120.400 0.040 0.000 2.522 28 K HA 0.485 4.805 4.320 -0.000 0.000 0.275 28 K C -0.430 176.194 176.600 0.040 0.000 1.006 28 K CA -0.254 56.055 56.287 0.036 0.000 0.890 28 K CB 2.191 34.713 32.500 0.037 0.000 1.475 28 K HN 0.050 nan 8.250 nan 0.000 0.441 29 G N 0.522 109.343 108.800 0.035 0.000 3.581 29 G HA2 0.032 3.992 3.960 -0.000 0.000 0.248 29 G HA3 0.032 3.992 3.960 -0.000 0.000 0.248 29 G C -0.136 174.786 174.900 0.036 0.000 1.037 29 G CA -0.236 44.885 45.100 0.036 0.000 0.902 29 G HN 0.665 nan 8.290 nan 0.000 0.512 30 N N 0.741 119.463 118.700 0.036 0.000 2.238 30 N HA 0.328 5.068 4.740 -0.000 0.000 0.235 30 N C 0.699 176.237 175.510 0.047 0.000 1.209 30 N CA 0.089 53.162 53.050 0.038 0.000 0.879 30 N CB 0.726 39.231 38.487 0.030 0.000 1.136 30 N HN 0.151 nan 8.380 nan 0.000 0.517 31 A N 1.437 124.285 122.820 0.048 0.000 2.536 31 A HA 0.190 4.510 4.320 -0.000 0.000 0.234 31 A C 0.278 177.897 177.584 0.058 0.000 1.076 31 A CA -0.014 52.057 52.037 0.057 0.000 0.769 31 A CB 0.201 19.233 19.000 0.053 0.000 1.020 31 A HN 0.386 nan 8.150 nan 0.000 0.508 32 R N 0.861 121.416 120.500 0.091 0.000 2.247 32 R HA 0.233 4.573 4.340 -0.000 0.000 0.329 32 R C -0.013 176.370 176.300 0.139 0.000 1.014 32 R CA -0.199 55.965 56.100 0.106 0.000 0.907 32 R CB 0.991 31.366 30.300 0.125 0.000 1.146 32 R HN 0.719 nan 8.270 nan 0.000 0.499 33 K N 0.978 121.352 120.400 -0.043 0.000 2.404 33 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 33 K C -0.102 176.463 176.600 -0.058 0.000 1.023 33 K CA 0.308 56.339 56.287 -0.428 0.000 1.094 33 K CB 0.896 33.029 32.500 -0.613 0.000 0.841 33 K HN 0.180 nan 8.250 nan 0.000 0.523 34 V N 1.799 121.802 119.914 0.148 0.000 2.443 34 V HA 0.334 4.454 4.120 -0.000 0.000 0.293 34 V C -0.203 176.042 176.094 0.251 0.000 1.021 34 V CA -0.934 61.496 62.300 0.217 0.000 0.848 34 V CB 1.629 33.514 31.823 0.103 0.000 0.998 34 V HN 0.135 nan 8.190 nan 0.000 0.424 35 R N 2.966 123.675 120.500 0.348 0.000 2.981 35 R HA 0.772 5.112 4.340 -0.000 0.000 0.228 35 R C -0.598 175.812 176.300 0.184 0.000 1.421 35 R CA -1.061 55.205 56.100 0.276 0.000 1.073 35 R CB 1.682 32.211 30.300 0.382 0.000 1.568 35 R HN 0.536 nan 8.270 nan 0.000 0.514 36 R N 0.440 121.019 120.500 0.131 0.000 2.599 36 R HA 0.552 4.891 4.340 -0.000 0.000 0.295 36 R C -0.801 175.536 176.300 0.062 0.000 0.963 36 R CA -0.502 55.645 56.100 0.078 0.000 0.883 36 R CB 1.427 31.766 30.300 0.066 0.000 1.171 36 R HN 0.338 nan 8.270 nan 0.000 0.450 37 L N 0.858 122.110 121.223 0.048 0.000 2.223 37 L HA 0.418 4.758 4.340 -0.000 0.000 0.243 37 L C -0.439 176.510 176.870 0.131 0.000 1.105 37 L CA -1.224 53.650 54.840 0.057 0.000 0.943 37 L CB 0.511 42.580 42.059 0.018 0.000 1.542 37 L HN 0.610 nan 8.230 nan 0.000 0.437 38 Y N 3.132 123.416 120.300 -0.026 0.000 2.993 38 Y HA -0.335 4.215 4.550 -0.000 0.000 0.206 38 Y C 0.932 176.816 175.900 -0.027 0.000 1.256 38 Y CA 1.386 59.464 58.100 -0.037 0.000 0.808 38 Y CB -1.239 37.191 38.460 -0.050 0.000 1.211 38 Y HN 0.732 nan 8.280 nan 0.000 0.417 39 N N 1.145 119.850 118.700 0.010 0.000 2.725 39 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 39 N C 0.804 176.357 175.510 0.071 0.000 1.031 39 N CA 0.699 53.762 53.050 0.021 0.000 0.720 39 N CB -1.097 37.392 38.487 0.004 0.000 0.930 39 N HN 1.573 nan 8.380 nan 0.000 0.543 40 G N -0.120 108.722 108.800 0.070 0.000 2.283 40 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.280 40 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.280 40 G C 0.616 175.557 174.900 0.069 0.000 1.029 40 G CA 0.982 46.120 45.100 0.063 0.000 0.840 40 G HN 0.662 nan 8.290 nan 0.000 0.505 41 K N -1.474 118.984 120.400 0.097 0.000 2.367 41 K HA 0.362 4.682 4.320 -0.000 0.000 0.195 41 K C 0.339 176.957 176.600 0.029 0.000 1.060 41 K CA 0.426 56.750 56.287 0.062 0.000 1.022 41 K CB 1.433 33.976 32.500 0.072 0.000 0.894 41 K HN 0.257 nan 8.250 nan 0.000 0.540 42 V N 4.011 123.958 119.914 0.054 0.000 2.398 42 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 42 V C -0.464 175.644 176.094 0.024 0.000 1.014 42 V CA -0.972 61.349 62.300 0.035 0.000 0.838 42 V CB 1.264 33.122 31.823 0.057 0.000 1.018 42 V HN 0.153 nan 8.190 nan 0.000 0.432 43 L N 2.541 123.773 121.223 0.014 0.000 2.350 43 L HA 1.019 5.359 4.340 -0.000 0.000 0.275 43 L C 0.023 176.878 176.870 -0.024 0.000 1.099 43 L CA -0.069 54.780 54.840 0.016 0.000 0.808 43 L CB 1.322 43.405 42.059 0.039 0.000 1.149 43 L HN 0.588 nan 8.230 nan 0.000 0.442 44 A N 1.917 124.725 122.820 -0.020 0.000 2.498 44 A HA 0.894 5.214 4.320 -0.000 0.000 0.298 44 A C -0.289 177.470 177.584 0.291 0.000 1.075 44 A CA -0.127 51.884 52.037 -0.044 0.000 0.714 44 A CB 1.719 20.392 19.000 -0.545 0.000 1.299 44 A HN 1.024 nan 8.150 nan 0.000 0.407 45 G N -0.344 108.632 108.800 0.294 0.000 2.498 45 G HA2 0.821 4.781 3.960 -0.000 0.000 0.312 45 G HA3 0.821 4.781 3.960 -0.000 0.000 0.312 45 G C -0.929 174.251 174.900 0.467 0.000 1.230 45 G CA -0.554 44.757 45.100 0.351 0.000 0.968 45 G HN 1.391 nan 8.290 nan 0.000 0.481 46 F N -1.384 118.649 119.950 0.137 0.000 2.613 46 F HA 0.847 5.374 4.527 -0.000 0.000 0.314 46 F C -0.229 175.598 175.800 0.044 0.000 1.075 46 F CA -2.320 55.736 58.000 0.094 0.000 0.945 46 F CB 2.034 41.035 39.000 0.001 0.000 1.310 46 F HN 0.692 nan 8.300 nan 0.000 0.467 47 A N 1.618 124.505 122.820 0.111 0.000 2.842 47 A HA 0.856 5.176 4.320 -0.000 0.000 0.339 47 A C -0.079 177.571 177.584 0.110 0.000 1.177 47 A CA 0.151 52.191 52.037 0.004 0.000 0.797 47 A CB -0.284 18.720 19.000 0.007 0.000 1.094 47 A HN 2.031 nan 8.150 nan 0.000 0.474 48 G N -0.256 108.641 108.800 0.162 0.000 2.317 48 G HA2 0.556 4.516 3.960 -0.000 0.000 0.293 48 G HA3 0.556 4.516 3.960 -0.000 0.000 0.293 48 G C 0.056 175.109 174.900 0.255 0.000 1.287 48 G CA 0.070 45.280 45.100 0.183 0.000 0.850 48 G HN 1.211 nan 8.290 nan 0.000 0.515 49 G N -1.065 107.826 108.800 0.150 0.000 2.554 49 G HA2 0.472 4.432 3.960 -0.000 0.000 0.238 49 G HA3 0.472 4.432 3.960 -0.000 0.000 0.238 49 G C 1.399 176.354 174.900 0.092 0.000 1.259 49 G CA 1.206 46.376 45.100 0.117 0.000 0.843 49 G HN 1.602 nan 8.290 nan 0.000 0.582 50 T N -0.819 113.773 114.554 0.063 0.000 2.904 50 T HA 0.030 4.380 4.350 -0.000 0.000 0.267 50 T C 2.510 177.090 174.700 -0.200 0.000 1.059 50 T CA 1.382 63.382 62.100 -0.167 0.000 1.137 50 T CB -0.186 68.661 68.868 -0.035 0.000 0.879 50 T HN 0.738 nan 8.240 nan 0.000 0.467 51 A N 1.920 124.690 122.820 -0.084 0.000 2.131 51 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 51 A C 2.088 179.614 177.584 -0.097 0.000 1.158 51 A CA 1.604 53.596 52.037 -0.076 0.000 0.665 51 A CB -0.537 18.424 19.000 -0.065 0.000 0.795 51 A HN 0.571 nan 8.150 nan 0.000 0.460 52 D N -0.748 119.570 120.400 -0.136 0.000 2.338 52 D HA 0.169 4.809 4.640 -0.000 0.000 0.208 52 D C 2.023 178.151 176.300 -0.288 0.000 0.997 52 D CA 0.949 54.855 54.000 -0.156 0.000 0.880 52 D CB -0.076 40.668 40.800 -0.093 0.000 0.980 52 D HN 0.422 nan 8.370 nan 0.000 0.509 53 A N 0.222 122.727 122.820 -0.525 0.000 2.172 53 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 53 A C 1.697 178.758 177.584 -0.871 0.000 1.154 53 A CA 0.629 51.998 52.037 -1.112 0.000 0.701 53 A CB -0.425 17.274 19.000 -2.169 0.000 0.789 53 A HN 0.126 nan 8.150 nan 0.000 0.465 54 F N 0.463 120.105 119.950 -0.513 0.000 2.208 54 F HA 0.017 4.544 4.527 -0.000 0.000 0.282 54 F C 2.514 178.224 175.800 -0.150 0.000 1.071 54 F CA 1.900 59.732 58.000 -0.280 0.000 1.228 54 F CB -0.767 38.113 39.000 -0.201 0.000 1.088 54 F HN 0.171 nan 8.300 nan 0.000 0.512 55 T N 1.990 116.656 114.554 0.187 0.000 2.624 55 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 55 T C 2.194 176.907 174.700 0.021 0.000 1.041 55 T CA 2.249 64.393 62.100 0.074 0.000 1.159 55 T CB -0.767 68.071 68.868 -0.050 0.000 0.863 55 T HN 0.198 nan 8.240 nan 0.000 0.434 56 L N -0.791 120.389 121.223 -0.072 0.000 2.072 56 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 56 L C 2.441 179.405 176.870 0.157 0.000 1.079 56 L CA 0.985 55.770 54.840 -0.091 0.000 0.752 56 L CB -0.499 41.380 42.059 -0.300 0.000 0.906 56 L HN 0.147 nan 8.230 nan 0.000 0.436 57 F N 0.523 120.412 119.950 -0.102 0.000 2.095 57 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 57 F C 2.733 178.552 175.800 0.031 0.000 1.104 57 F CA 1.325 59.299 58.000 -0.044 0.000 1.232 57 F CB -0.735 38.173 39.000 -0.154 0.000 0.987 57 F HN 0.139 nan 8.300 nan 0.000 0.475 58 E N 0.646 120.964 120.200 0.197 0.000 2.021 58 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 58 E C 2.355 179.030 176.600 0.124 0.000 1.015 58 E CA 1.380 57.859 56.400 0.132 0.000 0.824 58 E CB -0.844 28.971 29.700 0.192 0.000 0.762 58 E HN 0.303 nan 8.360 nan 0.000 0.454 59 L N 0.721 122.017 121.223 0.122 0.000 2.189 59 L HA -0.169 4.171 4.340 -0.000 0.000 0.214 59 L C 2.318 179.275 176.870 0.145 0.000 1.097 59 L CA 1.565 56.466 54.840 0.102 0.000 0.764 59 L CB -0.836 41.264 42.059 0.068 0.000 0.900 59 L HN 0.181 nan 8.230 nan 0.000 0.436 60 F N -0.150 119.813 119.950 0.022 0.000 2.407 60 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 60 F C 2.200 178.025 175.800 0.042 0.000 1.097 60 F CA 1.064 59.076 58.000 0.019 0.000 1.422 60 F CB -0.074 38.905 39.000 -0.035 0.000 1.067 60 F HN 0.178 nan 8.300 nan 0.000 0.539 61 E N 0.658 120.866 120.200 0.013 0.000 2.006 61 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 61 E C 2.313 178.875 176.600 -0.064 0.000 0.993 61 E CA 1.238 57.609 56.400 -0.047 0.000 0.808 61 E CB -0.605 29.088 29.700 -0.011 0.000 0.764 61 E HN 0.418 nan 8.360 nan 0.000 0.449 62 R N 0.986 121.472 120.500 -0.024 0.000 2.153 62 R HA -0.196 4.143 4.340 -0.000 0.000 0.252 62 R C 2.310 178.604 176.300 -0.010 0.000 1.158 62 R CA 1.551 57.642 56.100 -0.016 0.000 0.975 62 R CB -0.224 30.081 30.300 0.009 0.000 0.871 62 R HN -0.039 nan 8.270 nan 0.000 0.450 63 K N 0.823 121.211 120.400 -0.021 0.000 1.985 63 K HA -0.064 4.256 4.320 -0.000 0.000 0.210 63 K C 1.967 178.597 176.600 0.050 0.000 1.047 63 K CA 1.309 57.619 56.287 0.039 0.000 0.932 63 K CB -0.528 31.940 32.500 -0.053 0.000 0.716 63 K HN 0.102 nan 8.250 nan 0.000 0.439 64 L N 1.144 122.278 121.223 -0.148 0.000 2.187 64 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 64 L C 2.192 179.147 176.870 0.141 0.000 1.100 64 L CA 1.025 55.840 54.840 -0.042 0.000 0.765 64 L CB -0.387 41.634 42.059 -0.064 0.000 0.904 64 L HN 0.279 nan 8.230 nan 0.000 0.437 65 E N 0.659 120.904 120.200 0.076 0.000 2.012 65 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 65 E C 1.802 178.398 176.600 -0.005 0.000 1.007 65 E CA 1.732 58.149 56.400 0.028 0.000 0.816 65 E CB -0.311 29.368 29.700 -0.036 0.000 0.762 65 E HN 0.581 nan 8.360 nan 0.000 0.451 66 M N -0.182 119.372 119.600 -0.077 0.000 2.752 66 M HA 0.151 4.631 4.480 -0.000 0.000 0.216 66 M C 0.041 176.054 176.300 -0.477 0.000 1.261 66 M CA 0.973 56.136 55.300 -0.230 0.000 1.020 66 M CB 0.088 32.524 32.600 -0.273 0.000 1.686 66 M HN 0.018 nan 8.290 nan 0.000 0.447 67 H N -0.864 118.219 119.070 0.021 0.000 3.780 67 H HA 0.137 4.693 4.556 -0.000 0.000 0.266 67 H C -0.305 175.062 175.328 0.065 0.000 1.144 67 H CA -0.028 56.051 56.048 0.052 0.000 1.176 67 H CB 0.489 30.273 29.762 0.035 0.000 1.690 67 H HN 0.532 nan 8.280 nan 0.000 0.835 68 Q N 1.346 121.195 119.800 0.083 0.000 2.398 68 Q HA -0.136 4.204 4.340 -0.000 0.000 0.355 68 Q C 0.957 176.792 176.000 -0.275 0.000 1.334 68 Q CA 0.938 56.718 55.803 -0.039 0.000 0.993 68 Q CB -1.767 26.945 28.738 -0.043 0.000 1.112 68 Q HN 0.876 nan 8.270 nan 0.000 0.305 69 G N 3.461 112.070 108.800 -0.319 0.000 2.393 69 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.304 69 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.304 69 G C 0.007 174.664 174.900 -0.405 0.000 0.977 69 G CA 0.884 45.642 45.100 -0.569 0.000 0.803 69 G HN 0.758 nan 8.290 nan 0.000 0.511 70 H N -0.120 118.875 119.070 -0.125 0.000 2.882 70 H HA 0.318 4.874 4.556 -0.000 0.000 0.258 70 H C 1.753 177.032 175.328 -0.082 0.000 1.579 70 H CA -0.538 55.461 56.048 -0.082 0.000 1.340 70 H CB 0.480 30.218 29.762 -0.041 0.000 1.645 70 H HN 0.112 nan 8.280 nan 0.000 0.541 71 L N 2.552 123.803 121.223 0.047 0.000 1.951 71 L HA -0.288 4.052 4.340 -0.000 0.000 0.222 71 L C 2.556 179.507 176.870 0.135 0.000 1.078 71 L CA 1.306 56.226 54.840 0.134 0.000 0.778 71 L CB -1.036 41.120 42.059 0.161 0.000 0.893 71 L HN 0.413 nan 8.230 nan 0.000 0.436 72 L N -0.588 120.687 121.223 0.087 0.000 2.030 72 L HA -0.294 4.046 4.340 -0.000 0.000 0.222 72 L C 2.518 179.394 176.870 0.010 0.000 1.082 72 L CA 2.072 56.939 54.840 0.045 0.000 0.785 72 L CB -0.770 41.299 42.059 0.016 0.000 0.895 72 L HN 0.267 nan 8.230 nan 0.000 0.439 73 K N -0.876 119.504 120.400 -0.034 0.000 2.076 73 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 73 K C 2.094 178.568 176.600 -0.210 0.000 1.051 73 K CA 1.375 57.583 56.287 -0.132 0.000 0.949 73 K CB -0.150 32.242 32.500 -0.179 0.000 0.726 73 K HN 0.488 nan 8.250 nan 0.000 0.443 74 S N 1.145 116.744 115.700 -0.168 0.000 2.353 74 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 74 S C 2.122 176.773 174.600 0.086 0.000 1.035 74 S CA 1.417 59.516 58.200 -0.167 0.000 1.025 74 S CB -0.423 62.637 63.200 -0.233 0.000 0.902 74 S HN 0.475 nan 8.310 nan 0.000 0.440 75 A N 1.605 124.601 122.820 0.293 0.000 1.859 75 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 75 A C 2.387 180.077 177.584 0.178 0.000 1.198 75 A CA 2.085 54.336 52.037 0.356 0.000 0.629 75 A CB -1.321 17.811 19.000 0.220 0.000 0.830 75 A HN 0.339 nan 8.150 nan 0.000 0.446 76 V N 0.346 120.310 119.914 0.084 0.000 2.317 76 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 76 V C 2.589 178.720 176.094 0.061 0.000 1.065 76 V CA 2.332 64.662 62.300 0.049 0.000 1.049 76 V CB -0.882 30.943 31.823 0.004 0.000 0.651 76 V HN 0.535 nan 8.190 nan 0.000 0.450 77 E N -0.238 119.985 120.200 0.038 0.000 2.077 77 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 77 E C 2.107 178.783 176.600 0.128 0.000 0.989 77 E CA 1.112 57.547 56.400 0.059 0.000 0.800 77 E CB -0.554 29.154 29.700 0.014 0.000 0.746 77 E HN 0.491 nan 8.360 nan 0.000 0.452 78 L N 1.062 122.397 121.223 0.187 0.000 2.046 78 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 78 L C 2.182 179.211 176.870 0.264 0.000 1.077 78 L CA 2.119 57.106 54.840 0.246 0.000 0.747 78 L CB -0.977 41.303 42.059 0.369 0.000 0.896 78 L HN 0.049 nan 8.230 nan 0.000 0.432 79 A N -0.424 122.537 122.820 0.236 0.000 1.917 79 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 79 A C 2.482 180.173 177.584 0.179 0.000 1.182 79 A CA 2.217 54.382 52.037 0.214 0.000 0.633 79 A CB -0.721 18.343 19.000 0.106 0.000 0.819 79 A HN 0.543 nan 8.150 nan 0.000 0.448 80 K N -0.654 119.825 120.400 0.133 0.000 2.057 80 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 80 K C 1.362 178.042 176.600 0.134 0.000 1.049 80 K CA 1.800 58.151 56.287 0.105 0.000 0.931 80 K CB -0.209 32.339 32.500 0.080 0.000 0.714 80 K HN 0.428 nan 8.250 nan 0.000 0.440 81 D N 0.059 120.556 120.400 0.161 0.000 2.077 81 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 81 D C 1.445 177.878 176.300 0.222 0.000 0.986 81 D CA 0.787 54.880 54.000 0.156 0.000 0.829 81 D CB -0.605 40.276 40.800 0.135 0.000 0.983 81 D HN 0.338 nan 8.370 nan 0.000 0.453 82 W N 2.276 123.607 121.300 0.052 0.000 2.292 82 W HA -0.196 4.464 4.660 -0.000 0.000 0.304 82 W C 2.037 178.575 176.519 0.032 0.000 1.228 82 W CA 1.132 58.503 57.345 0.044 0.000 1.241 82 W CB -0.269 29.217 29.460 0.043 0.000 1.142 82 W HN -0.094 nan 8.180 nan 0.000 0.520 83 R N -0.539 120.124 120.500 0.272 0.000 2.056 83 R HA -0.085 4.255 4.340 -0.000 0.000 0.220 83 R C 2.418 178.785 176.300 0.112 0.000 1.187 83 R CA 2.769 58.945 56.100 0.126 0.000 0.932 83 R CB -1.498 28.839 30.300 0.061 0.000 0.821 83 R HN 0.262 nan 8.270 nan 0.000 0.449 84 T N -0.517 114.094 114.554 0.095 0.000 2.915 84 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 84 T C 0.863 175.609 174.700 0.076 0.000 1.071 84 T CA 0.450 62.593 62.100 0.072 0.000 1.132 84 T CB -0.286 68.618 68.868 0.059 0.000 0.878 84 T HN 0.069 nan 8.240 nan 0.000 0.479 85 D N 2.059 122.516 120.400 0.096 0.000 2.383 85 D HA 0.031 4.671 4.640 -0.000 0.000 0.252 85 D C 1.550 177.897 176.300 0.078 0.000 1.166 85 D CA -0.307 53.740 54.000 0.079 0.000 0.879 85 D CB 1.093 41.940 40.800 0.079 0.000 1.164 85 D HN 0.510 nan 8.370 nan 0.000 0.462 86 R N 3.835 124.368 120.500 0.055 0.000 2.081 86 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 86 R C 1.862 178.190 176.300 0.047 0.000 1.131 86 R CA 1.374 57.503 56.100 0.049 0.000 0.960 86 R CB -0.531 29.789 30.300 0.033 0.000 0.856 86 R HN 0.331 nan 8.270 nan 0.000 0.436 87 A N 1.867 124.707 122.820 0.035 0.000 1.845 87 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 87 A C 2.221 179.819 177.584 0.024 0.000 1.195 87 A CA 1.369 53.418 52.037 0.020 0.000 0.616 87 A CB -0.562 18.440 19.000 0.003 0.000 0.832 87 A HN 0.237 nan 8.150 nan 0.000 0.443 88 L N -0.120 121.118 121.223 0.024 0.000 2.187 88 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 88 L C 2.539 179.509 176.870 0.166 0.000 1.100 88 L CA 1.550 56.393 54.840 0.004 0.000 0.765 88 L CB -0.708 41.326 42.059 -0.042 0.000 0.904 88 L HN 0.316 nan 8.230 nan 0.000 0.437 89 R N -0.291 120.322 120.500 0.188 0.000 2.159 89 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 89 R C 1.835 178.236 176.300 0.168 0.000 1.131 89 R CA 0.824 57.048 56.100 0.207 0.000 0.982 89 R CB -0.211 30.163 30.300 0.124 0.000 0.868 89 R HN 0.299 nan 8.270 nan 0.000 0.453 90 K N 0.377 120.846 120.400 0.115 0.000 2.366 90 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 90 K C 0.498 177.159 176.600 0.102 0.000 1.044 90 K CA 0.399 56.737 56.287 0.085 0.000 0.973 90 K CB -0.133 32.395 32.500 0.047 0.000 0.767 90 K HN 0.022 nan 8.250 nan 0.000 0.475 91 L N 1.904 123.208 121.223 0.135 0.000 2.417 91 L HA 0.071 4.411 4.340 -0.000 0.000 0.268 91 L C 0.425 177.461 176.870 0.276 0.000 1.158 91 L CA 0.536 55.460 54.840 0.140 0.000 0.819 91 L CB 0.390 42.459 42.059 0.018 0.000 1.112 91 L HN -0.075 nan 8.230 nan 0.000 0.458 92 E N 2.561 122.889 120.200 0.214 0.000 2.185 92 E HA 0.792 5.142 4.350 -0.000 0.000 0.261 92 E C -0.868 175.890 176.600 0.262 0.000 0.879 92 E CA -0.400 56.133 56.400 0.221 0.000 0.756 92 E CB 2.000 31.767 29.700 0.112 0.000 1.152 92 E HN 0.675 nan 8.360 nan 0.000 0.416 93 A N 2.895 125.942 122.820 0.378 0.000 2.415 93 A HA 0.680 5.000 4.320 -0.000 0.000 0.294 93 A C -1.539 176.277 177.584 0.387 0.000 1.019 93 A CA -0.719 51.543 52.037 0.375 0.000 0.603 93 A CB 1.195 20.427 19.000 0.387 0.000 1.382 93 A HN 0.448 nan 8.150 nan 0.000 0.483 94 M N 0.624 120.418 119.600 0.324 0.000 2.371 94 M HA 0.524 5.004 4.480 -0.000 0.000 0.287 94 M C -1.727 174.737 176.300 0.273 0.000 1.149 94 M CA -0.223 55.206 55.300 0.215 0.000 0.929 94 M CB 2.059 34.691 32.600 0.055 0.000 1.683 94 M HN 0.609 nan 8.290 nan 0.000 0.470 95 L N 3.663 125.042 121.223 0.261 0.000 2.354 95 L HA 0.704 5.043 4.340 -0.000 0.000 0.269 95 L C -0.960 175.957 176.870 0.077 0.000 1.005 95 L CA -0.847 54.123 54.840 0.217 0.000 0.819 95 L CB 2.450 44.642 42.059 0.222 0.000 1.311 95 L HN 0.635 nan 8.230 nan 0.000 0.423 96 I N 3.130 123.734 120.570 0.057 0.000 2.418 96 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 96 I C -0.467 175.612 176.117 -0.063 0.000 1.008 96 I CA -0.817 60.478 61.300 -0.008 0.000 1.104 96 I CB 2.118 40.120 38.000 0.005 0.000 1.264 96 I HN 0.323 nan 8.210 nan 0.000 0.438 97 V N 3.133 122.975 119.914 -0.119 0.000 2.815 97 V HA 1.026 5.146 4.120 -0.000 0.000 0.314 97 V C -0.357 175.700 176.094 -0.062 0.000 1.064 97 V CA -0.554 61.653 62.300 -0.154 0.000 0.952 97 V CB 1.749 33.395 31.823 -0.295 0.000 1.020 97 V HN 0.819 nan 8.190 nan 0.000 0.439 98 A N 2.868 125.667 122.820 -0.034 0.000 2.491 98 A HA 0.774 5.094 4.320 -0.000 0.000 0.293 98 A C -0.945 176.638 177.584 -0.002 0.000 1.047 98 A CA -0.107 51.924 52.037 -0.011 0.000 0.735 98 A CB 1.504 20.497 19.000 -0.011 0.000 1.281 98 A HN 1.281 nan 8.150 nan 0.000 0.398 99 D N 0.525 120.923 120.400 -0.003 0.000 2.624 99 D HA 0.534 5.174 4.640 -0.000 0.000 0.257 99 D C 0.235 176.527 176.300 -0.013 0.000 1.167 99 D CA -0.385 53.606 54.000 -0.016 0.000 1.086 99 D CB 0.471 41.246 40.800 -0.042 0.000 1.210 99 D HN 0.251 nan 8.370 nan 0.000 0.631 100 E N -1.123 119.065 120.200 -0.021 0.000 2.354 100 E HA 0.193 4.543 4.350 -0.000 0.000 0.260 100 E C 0.038 176.631 176.600 -0.011 0.000 1.405 100 E CA 0.138 56.531 56.400 -0.012 0.000 1.728 100 E CB -0.442 29.250 29.700 -0.014 0.000 1.471 100 E HN 0.492 nan 8.360 nan 0.000 0.441 101 K N 0.015 120.410 120.400 -0.007 0.000 2.644 101 K HA 0.032 4.352 4.320 -0.000 0.000 0.156 101 K C -0.962 175.640 176.600 0.004 0.000 1.957 101 K CA 0.298 56.584 56.287 -0.001 0.000 1.331 101 K CB 0.407 32.907 32.500 -0.000 0.000 2.145 101 K HN 0.186 nan 8.250 nan 0.000 0.574 102 E N 0.342 120.544 120.200 0.004 0.000 2.375 102 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 102 E C -1.512 175.091 176.600 0.005 0.000 0.972 102 E CA -0.993 55.411 56.400 0.006 0.000 0.782 102 E CB 2.047 31.756 29.700 0.014 0.000 1.229 102 E HN -0.041 nan 8.360 nan 0.000 0.439 103 S N 1.574 117.274 115.700 -0.000 0.000 2.503 103 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 103 S C -0.869 173.725 174.600 -0.010 0.000 1.087 103 S CA -0.630 57.566 58.200 -0.007 0.000 1.042 103 S CB 0.812 64.004 63.200 -0.012 0.000 1.043 103 S HN 0.410 nan 8.310 nan 0.000 0.489 104 L N 1.654 122.865 121.223 -0.019 0.000 2.341 104 L HA 0.654 4.994 4.340 -0.000 0.000 0.254 104 L C -1.022 175.826 176.870 -0.036 0.000 1.040 104 L CA -0.399 54.428 54.840 -0.021 0.000 0.837 104 L CB 1.242 43.296 42.059 -0.008 0.000 1.425 104 L HN 0.589 nan 8.230 nan 0.000 0.414 105 I N 1.905 122.458 120.570 -0.029 0.000 2.439 105 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 105 I C -1.220 174.885 176.117 -0.020 0.000 1.021 105 I CA -0.368 60.917 61.300 -0.025 0.000 1.091 105 I CB 1.631 39.614 38.000 -0.028 0.000 1.242 105 I HN 0.311 nan 8.210 nan 0.000 0.439 106 I N 5.800 126.372 120.570 0.004 0.000 2.354 106 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 106 I C 0.673 176.796 176.117 0.010 0.000 0.989 106 I CA -0.113 61.212 61.300 0.042 0.000 1.188 106 I CB 1.727 39.802 38.000 0.125 0.000 1.342 106 I HN 0.540 nan 8.210 nan 0.000 0.457 107 T N 1.000 115.444 114.554 -0.183 0.000 2.938 107 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 107 T C 0.921 174.954 174.700 -1.111 0.000 1.028 107 T CA -0.398 61.418 62.100 -0.474 0.000 1.005 107 T CB 1.628 70.309 68.868 -0.312 0.000 1.157 107 T HN 0.646 nan 8.240 nan 0.000 0.550 108 G N -0.336 107.551 108.800 -1.522 0.000 3.042 108 G HA2 0.322 4.282 3.960 -0.000 0.000 0.212 108 G HA3 0.322 4.282 3.960 -0.000 0.000 0.212 108 G C 0.870 175.254 174.900 -0.860 0.000 1.166 108 G CA 0.307 44.156 45.100 -2.086 0.000 0.767 108 G HN 0.882 nan 8.290 nan 0.000 0.546 109 I N -3.453 116.801 120.570 -0.527 0.000 4.761 109 I HA 0.545 4.715 4.170 -0.000 0.000 0.247 109 I C 2.351 178.350 176.117 -0.198 0.000 0.760 109 I CA 0.118 61.251 61.300 -0.279 0.000 2.578 109 I CB -0.568 37.312 38.000 -0.200 0.000 1.478 109 I HN -0.112 nan 8.210 nan 0.000 0.507 110 G N 1.306 110.012 108.800 -0.156 0.000 2.863 110 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 110 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 110 G C 0.254 175.096 174.900 -0.096 0.000 1.315 110 G CA 2.648 47.684 45.100 -0.107 0.000 0.796 110 G HN 0.910 nan 8.290 nan 0.000 0.669 111 D N -3.901 116.438 120.400 -0.101 0.000 5.300 111 D HA 0.223 4.863 4.640 -0.000 0.000 0.358 111 D C -0.689 175.580 176.300 -0.052 0.000 1.866 111 D CA -0.180 53.782 54.000 -0.064 0.000 1.025 111 D CB 0.241 41.020 40.800 -0.035 0.000 1.561 111 D HN 0.425 nan 8.370 nan 0.000 0.704 112 V N 0.023 119.922 119.914 -0.025 0.000 2.881 112 V HA 0.808 4.928 4.120 -0.000 0.000 0.316 112 V C -0.520 175.561 176.094 -0.023 0.000 1.070 112 V CA -0.804 61.487 62.300 -0.014 0.000 0.976 112 V CB 1.886 33.715 31.823 0.008 0.000 1.038 112 V HN 0.522 nan 8.190 nan 0.000 0.446 113 V N 2.528 122.428 119.914 -0.023 0.000 2.623 113 V HA 0.405 4.525 4.120 -0.000 0.000 0.304 113 V C -0.613 175.470 176.094 -0.019 0.000 1.054 113 V CA -0.644 61.642 62.300 -0.024 0.000 0.882 113 V CB 1.805 33.608 31.823 -0.033 0.000 1.002 113 V HN 0.944 nan 8.190 nan 0.000 0.424 114 Q N 4.281 124.071 119.800 -0.016 0.000 2.230 114 Q HA 0.482 4.822 4.340 -0.000 0.000 0.253 114 Q C -2.344 173.647 176.000 -0.016 0.000 0.919 114 Q CA -1.664 54.131 55.803 -0.013 0.000 0.908 114 Q CB 1.816 30.548 28.738 -0.010 0.000 1.245 114 Q HN 0.485 nan 8.270 nan 0.000 0.437 115 P HA -0.026 nan 4.420 nan 0.000 0.272 115 P C -0.688 176.604 177.300 -0.013 0.000 1.254 115 P CA -0.020 63.071 63.100 -0.015 0.000 0.795 115 P CB 0.641 32.333 31.700 -0.014 0.000 1.022 116 E N -0.377 119.815 120.200 -0.013 0.000 2.285 116 E HA 0.077 4.427 4.350 -0.000 0.000 0.254 116 E C 0.945 177.540 176.600 -0.009 0.000 1.011 116 E CA -0.508 55.885 56.400 -0.011 0.000 0.873 116 E CB 0.400 30.093 29.700 -0.012 0.000 1.229 116 E HN 0.360 nan 8.360 nan 0.000 0.422 117 E N 0.305 120.500 120.200 -0.007 0.000 2.444 117 E HA -0.274 4.076 4.350 -0.000 0.000 0.205 117 E C 0.807 177.404 176.600 -0.005 0.000 1.054 117 E CA 1.546 57.943 56.400 -0.006 0.000 0.873 117 E CB -0.176 29.521 29.700 -0.005 0.000 0.793 117 E HN 0.454 nan 8.360 nan 0.000 0.549 118 D N -0.214 120.182 120.400 -0.007 0.000 2.277 118 D HA -0.071 4.569 4.640 -0.000 0.000 0.209 118 D C -0.111 176.185 176.300 -0.007 0.000 0.970 118 D CA 0.360 54.356 54.000 -0.006 0.000 0.874 118 D CB 0.263 41.058 40.800 -0.007 0.000 0.982 118 D HN -0.055 nan 8.370 nan 0.000 0.504 119 Q N -0.292 119.503 119.800 -0.009 0.000 2.430 119 Q HA -0.144 4.196 4.340 -0.000 0.000 0.333 119 Q C -1.005 174.987 176.000 -0.013 0.000 1.447 119 Q CA 0.684 56.481 55.803 -0.010 0.000 0.852 119 Q CB -1.727 27.007 28.738 -0.006 0.000 1.101 119 Q HN 0.521 nan 8.270 nan 0.000 0.345 120 I N 1.006 121.566 120.570 -0.017 0.000 2.775 120 I HA 0.516 4.686 4.170 -0.000 0.000 0.295 120 I C -0.361 175.740 176.117 -0.027 0.000 1.287 120 I CA -0.740 60.547 61.300 -0.023 0.000 1.029 120 I CB 2.087 40.074 38.000 -0.023 0.000 1.282 120 I HN 0.148 nan 8.210 nan 0.000 0.426 121 L N 4.491 125.695 121.223 -0.032 0.000 2.422 121 L HA 0.921 5.261 4.340 -0.000 0.000 0.264 121 L C -0.738 176.105 176.870 -0.044 0.000 0.984 121 L CA -0.569 54.249 54.840 -0.036 0.000 0.819 121 L CB 2.215 44.255 42.059 -0.031 0.000 1.330 121 L HN 0.731 nan 8.230 nan 0.000 0.410 122 A N 3.342 126.132 122.820 -0.049 0.000 2.572 122 A HA 0.959 5.279 4.320 -0.000 0.000 0.295 122 A C -1.159 176.389 177.584 -0.061 0.000 1.072 122 A CA -0.486 51.515 52.037 -0.060 0.000 0.691 122 A CB 2.121 21.080 19.000 -0.070 0.000 1.291 122 A HN 0.723 nan 8.150 nan 0.000 0.404 123 I N -1.943 118.590 120.570 -0.063 0.000 3.195 123 I HA 0.951 5.121 4.170 -0.000 0.000 0.313 123 I C 0.188 176.265 176.117 -0.066 0.000 1.237 123 I CA -0.525 60.740 61.300 -0.058 0.000 0.963 123 I CB 2.030 40.013 38.000 -0.028 0.000 1.278 123 I HN 2.109 nan 8.210 nan 0.000 0.460 124 G N 1.930 110.694 108.800 -0.060 0.000 2.663 124 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 124 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 124 G C 0.330 175.191 174.900 -0.066 0.000 1.246 124 G CA -0.036 45.031 45.100 -0.055 0.000 0.795 124 G HN 1.651 nan 8.290 nan 0.000 0.627 125 S N -0.649 115.033 115.700 -0.031 0.000 2.407 125 S HA -0.022 4.448 4.470 -0.000 0.000 0.235 125 S C 2.272 176.838 174.600 -0.056 0.000 1.036 125 S CA 2.213 60.411 58.200 -0.005 0.000 1.013 125 S CB -0.232 63.034 63.200 0.110 0.000 0.820 125 S HN 2.237 nan 8.310 nan 0.000 0.476 126 G N 0.107 108.896 108.800 -0.019 0.000 3.088 126 G HA2 0.455 4.415 3.960 -0.000 0.000 0.217 126 G HA3 0.455 4.415 3.960 -0.000 0.000 0.217 126 G C 1.114 175.909 174.900 -0.175 0.000 1.159 126 G CA 0.217 45.306 45.100 -0.017 0.000 0.760 126 G HN 0.600 nan 8.290 nan 0.000 0.550 127 G N 2.087 110.776 108.800 -0.184 0.000 2.586 127 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 127 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 127 G C 1.665 176.444 174.900 -0.201 0.000 1.216 127 G CA 1.121 46.124 45.100 -0.161 0.000 0.786 127 G HN 0.423 nan 8.290 nan 0.000 0.583 128 N N 0.165 118.674 118.700 -0.319 0.000 2.258 128 N HA -0.137 4.603 4.740 -0.000 0.000 0.187 128 N C 1.880 177.288 175.510 -0.170 0.000 1.012 128 N CA 1.479 54.367 53.050 -0.269 0.000 0.870 128 N CB -0.371 37.923 38.487 -0.322 0.000 0.977 128 N HN 0.483 nan 8.380 nan 0.000 0.434 129 Y N 0.861 121.153 120.300 -0.014 0.000 2.286 129 Y HA 0.155 4.705 4.550 -0.000 0.000 0.293 129 Y C 2.507 178.392 175.900 -0.025 0.000 1.124 129 Y CA 0.133 58.225 58.100 -0.014 0.000 1.178 129 Y CB -0.932 37.523 38.460 -0.008 0.000 1.010 129 Y HN -0.001 nan 8.280 nan 0.000 0.536 130 A N 0.002 122.868 122.820 0.076 0.000 1.930 130 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 130 A C 2.209 179.788 177.584 -0.009 0.000 1.175 130 A CA 1.409 53.452 52.037 0.010 0.000 0.627 130 A CB -1.005 17.968 19.000 -0.045 0.000 0.815 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 L N 0.113 121.323 121.223 -0.022 0.000 2.046 131 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 131 L C 2.527 179.394 176.870 -0.004 0.000 1.077 131 L CA 2.522 57.347 54.840 -0.025 0.000 0.747 131 L CB -0.661 41.373 42.059 -0.041 0.000 0.896 131 L HN 0.305 nan 8.230 nan 0.000 0.432 132 S N -0.243 115.469 115.700 0.019 0.000 2.368 132 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 132 S C 2.087 176.703 174.600 0.026 0.000 1.030 132 S CA 1.063 59.282 58.200 0.031 0.000 0.999 132 S CB -0.608 62.631 63.200 0.064 0.000 0.844 132 S HN 0.650 nan 8.310 nan 0.000 0.459 133 A N 1.713 124.551 122.820 0.030 0.000 1.873 133 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 133 A C 2.378 179.965 177.584 0.006 0.000 1.186 133 A CA 1.646 53.694 52.037 0.019 0.000 0.616 133 A CB -1.161 17.850 19.000 0.020 0.000 0.823 133 A HN 0.504 nan 8.150 nan 0.000 0.442 134 A N -0.097 122.720 122.820 -0.004 0.000 1.858 134 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 134 A C 2.222 179.802 177.584 -0.005 0.000 1.190 134 A CA 1.603 53.633 52.037 -0.011 0.000 0.617 134 A CB -0.544 18.442 19.000 -0.023 0.000 0.827 134 A HN 0.527 nan 8.150 nan 0.000 0.443 135 R N -0.623 119.875 120.500 -0.004 0.000 2.159 135 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 135 R C 2.331 178.632 176.300 0.001 0.000 1.131 135 R CA 1.095 57.193 56.100 -0.002 0.000 0.982 135 R CB -0.394 29.905 30.300 -0.002 0.000 0.868 135 R HN 0.558 nan 8.270 nan 0.000 0.453 136 A N 0.624 123.446 122.820 0.004 0.000 1.898 136 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 136 A C 1.918 179.506 177.584 0.006 0.000 1.183 136 A CA 0.850 52.891 52.037 0.006 0.000 0.622 136 A CB -0.171 18.834 19.000 0.009 0.000 0.824 136 A HN 0.061 nan 8.150 nan 0.000 0.444 137 L N -0.517 120.710 121.223 0.006 0.000 2.027 137 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 137 L C 2.579 179.453 176.870 0.006 0.000 1.074 137 L CA 1.256 56.100 54.840 0.007 0.000 0.745 137 L CB -1.000 41.064 42.059 0.008 0.000 0.898 137 L HN 0.183 nan 8.230 nan 0.000 0.433 138 V N -0.357 119.559 119.914 0.003 0.000 2.261 138 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 138 V C 2.233 178.330 176.094 0.004 0.000 1.047 138 V CA 1.704 64.006 62.300 0.003 0.000 1.015 138 V CB -0.434 31.389 31.823 -0.000 0.000 0.642 138 V HN 0.496 nan 8.190 nan 0.000 0.446 139 E N -0.037 120.164 120.200 0.003 0.000 2.478 139 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 139 E C 0.703 177.305 176.600 0.004 0.000 1.046 139 E CA 0.441 56.842 56.400 0.003 0.000 0.870 139 E CB 0.005 29.706 29.700 0.002 0.000 0.818 139 E HN 0.565 nan 8.360 nan 0.000 0.527 140 N N -0.001 118.702 118.700 0.005 0.000 2.232 140 N HA 0.085 4.825 4.740 -0.000 0.000 0.240 140 N C -0.915 174.599 175.510 0.007 0.000 1.307 140 N CA 0.240 53.293 53.050 0.006 0.000 0.859 140 N CB 1.742 40.233 38.487 0.006 0.000 1.260 140 N HN -0.102 nan 8.380 nan 0.000 0.501 141 T N -0.378 114.181 114.554 0.008 0.000 2.885 141 T HA 0.202 4.552 4.350 -0.000 0.000 0.322 141 T C 0.018 174.725 174.700 0.011 0.000 1.387 141 T CA -0.474 61.632 62.100 0.010 0.000 1.041 141 T CB 2.428 71.303 68.868 0.012 0.000 1.287 141 T HN -0.193 nan 8.240 nan 0.000 0.491 142 E N 1.206 121.413 120.200 0.012 0.000 2.403 142 E HA 0.198 4.548 4.350 -0.000 0.000 0.187 142 E C 0.495 177.105 176.600 0.017 0.000 1.073 142 E CA -0.091 56.317 56.400 0.013 0.000 0.888 142 E CB -0.246 29.461 29.700 0.011 0.000 1.035 142 E HN 0.481 nan 8.360 nan 0.000 0.471 143 L N 1.532 122.767 121.223 0.020 0.000 2.499 143 L HA -0.022 4.318 4.340 -0.000 0.000 0.281 143 L C 1.090 177.979 176.870 0.031 0.000 1.234 143 L CA 0.044 54.900 54.840 0.027 0.000 0.839 143 L CB 0.188 42.264 42.059 0.028 0.000 1.104 143 L HN 0.032 nan 8.230 nan 0.000 0.500 144 S N 1.071 116.797 115.700 0.044 0.000 2.632 144 S HA 0.375 4.845 4.470 -0.000 0.000 0.271 144 S C 0.992 175.629 174.600 0.062 0.000 1.260 144 S CA -0.314 57.918 58.200 0.053 0.000 1.010 144 S CB 1.646 64.885 63.200 0.065 0.000 0.965 144 S HN 0.694 nan 8.310 nan 0.000 0.534 145 A N 1.021 123.875 122.820 0.056 0.000 1.986 145 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 145 A C 2.150 179.763 177.584 0.049 0.000 1.171 145 A CA 1.931 53.992 52.037 0.041 0.000 0.640 145 A CB -1.395 17.626 19.000 0.035 0.000 0.811 145 A HN 1.043 nan 8.150 nan 0.000 0.451 146 H N -0.145 118.929 119.070 0.008 0.000 2.276 146 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 146 H C 1.963 177.301 175.328 0.016 0.000 1.073 146 H CA 1.919 57.974 56.048 0.013 0.000 1.311 146 H CB -0.228 29.546 29.762 0.019 0.000 1.379 146 H HN 0.644 nan 8.280 nan 0.000 0.494 147 E N 0.410 120.752 120.200 0.237 0.000 2.086 147 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 147 E C 2.567 179.197 176.600 0.051 0.000 1.012 147 E CA 1.581 58.077 56.400 0.160 0.000 0.812 147 E CB -0.088 29.682 29.700 0.117 0.000 0.743 147 E HN 0.477 nan 8.360 nan 0.000 0.453 148 I N 0.591 121.175 120.570 0.024 0.000 2.163 148 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 148 I C 2.369 178.457 176.117 -0.048 0.000 1.085 148 I CA 0.973 62.270 61.300 -0.006 0.000 1.347 148 I CB -0.308 37.689 38.000 -0.005 0.000 1.044 148 I HN 0.027 nan 8.210 nan 0.000 0.408 149 V N 0.574 120.432 119.914 -0.093 0.000 2.343 149 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 149 V C 2.465 178.439 176.094 -0.199 0.000 1.051 149 V CA 2.121 64.327 62.300 -0.156 0.000 1.036 149 V CB -0.666 31.038 31.823 -0.200 0.000 0.654 149 V HN 0.501 nan 8.190 nan 0.000 0.451 150 E N 0.105 120.207 120.200 -0.164 0.000 2.152 150 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 150 E C 2.223 178.836 176.600 0.021 0.000 0.983 150 E CA 1.020 57.383 56.400 -0.062 0.000 0.818 150 E CB 0.050 29.790 29.700 0.067 0.000 0.758 150 E HN 0.592 nan 8.360 nan 0.000 0.467 151 K N 0.034 120.442 120.400 0.014 0.000 2.062 151 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 151 K C 2.393 178.996 176.600 0.006 0.000 1.051 151 K CA 1.126 57.438 56.287 0.042 0.000 0.941 151 K CB -0.001 32.520 32.500 0.036 0.000 0.719 151 K HN -0.035 nan 8.250 nan 0.000 0.440 152 S N 1.865 117.537 115.700 -0.047 0.000 2.354 152 S HA -0.125 4.345 4.470 -0.000 0.000 0.219 152 S C 1.985 176.527 174.600 -0.095 0.000 1.035 152 S CA 1.200 59.367 58.200 -0.055 0.000 1.037 152 S CB -0.429 62.728 63.200 -0.071 0.000 0.956 152 S HN 0.179 nan 8.310 nan 0.000 0.428 153 L N 1.044 122.112 121.223 -0.259 0.000 2.103 153 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 153 L C 2.663 179.410 176.870 -0.204 0.000 1.080 153 L CA 1.640 56.191 54.840 -0.481 0.000 0.764 153 L CB -0.493 40.817 42.059 -1.250 0.000 0.890 153 L HN 0.241 nan 8.230 nan 0.000 0.435 154 R N 0.813 121.350 120.500 0.062 0.000 2.073 154 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 154 R C 2.105 178.501 176.300 0.159 0.000 1.134 154 R CA 1.664 57.973 56.100 0.348 0.000 0.952 154 R CB -0.526 29.946 30.300 0.287 0.000 0.850 154 R HN 0.265 nan 8.270 nan 0.000 0.433 155 I N 0.383 121.002 120.570 0.080 0.000 2.286 155 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 155 I C 2.169 178.312 176.117 0.043 0.000 1.115 155 I CA 1.327 62.655 61.300 0.046 0.000 1.392 155 I CB -0.324 37.695 38.000 0.032 0.000 1.065 155 I HN 0.371 nan 8.210 nan 0.000 0.418 156 A N 0.453 123.315 122.820 0.069 0.000 1.968 156 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 156 A C 2.362 180.017 177.584 0.117 0.000 1.169 156 A CA 1.443 53.558 52.037 0.130 0.000 0.638 156 A CB -1.048 18.027 19.000 0.125 0.000 0.812 156 A HN 0.445 nan 8.150 nan 0.000 0.446 157 G N -0.692 108.176 108.800 0.115 0.000 2.484 157 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 157 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 157 G C 0.849 175.791 174.900 0.069 0.000 1.130 157 G CA 0.972 46.151 45.100 0.131 0.000 0.784 157 G HN 0.408 nan 8.290 nan 0.000 0.543 158 D N -0.218 120.207 120.400 0.041 0.000 2.340 158 D HA 0.163 4.802 4.640 -0.000 0.000 0.220 158 D C 2.017 178.279 176.300 -0.065 0.000 1.039 158 D CA 0.154 54.150 54.000 -0.007 0.000 0.866 158 D CB 0.449 41.247 40.800 -0.002 0.000 0.913 158 D HN 0.401 nan 8.370 nan 0.000 0.523 159 I N -0.982 119.529 120.570 -0.099 0.000 4.124 159 I HA 0.067 4.237 4.170 -0.000 0.000 0.311 159 I C 0.722 176.742 176.117 -0.161 0.000 1.259 159 I CA -0.012 61.154 61.300 -0.224 0.000 1.315 159 I CB 0.951 38.643 38.000 -0.514 0.000 1.223 159 I HN -0.077 nan 8.210 nan 0.000 0.441 160 C N 2.695 121.985 119.300 -0.017 0.000 2.415 160 C HA 0.256 4.716 4.460 -0.000 0.000 0.369 160 C C 2.082 177.054 174.990 -0.030 0.000 1.279 160 C CA -0.614 58.455 59.018 0.086 0.000 1.886 160 C CB 0.519 28.406 27.740 0.245 0.000 2.468 160 C HN 0.370 nan 8.230 nan 0.000 0.553 161 V N 3.022 122.824 119.914 -0.188 0.000 3.380 161 V HA 0.133 4.253 4.120 -0.000 0.000 0.268 161 V C 1.037 176.866 176.094 -0.442 0.000 1.168 161 V CA 1.281 63.359 62.300 -0.369 0.000 1.156 161 V CB -1.119 30.363 31.823 -0.568 0.000 0.785 161 V HN 0.854 nan 8.190 nan 0.000 0.487 162 F N 0.453 120.431 119.950 0.047 0.000 2.653 162 F HA 0.395 4.922 4.527 -0.000 0.000 0.304 162 F C 0.882 176.707 175.800 0.041 0.000 1.092 162 F CA -0.064 57.959 58.000 0.039 0.000 1.279 162 F CB 0.596 39.616 39.000 0.034 0.000 1.044 162 F HN 0.023 nan 8.300 nan 0.000 0.564 163 T N 1.132 115.786 114.554 0.168 0.000 2.812 163 T HA 0.298 4.647 4.350 -0.000 0.000 0.282 163 T C -0.309 174.464 174.700 0.122 0.000 0.990 163 T CA -0.796 61.389 62.100 0.142 0.000 0.960 163 T CB 1.432 70.383 68.868 0.138 0.000 0.948 163 T HN 0.130 nan 8.240 nan 0.000 0.438 164 N N 0.543 119.326 118.700 0.138 0.000 2.823 164 N HA 0.354 5.094 4.740 -0.000 0.000 0.324 164 N C 1.108 176.740 175.510 0.203 0.000 1.336 164 N CA -0.436 52.685 53.050 0.119 0.000 0.861 164 N CB -0.162 38.366 38.487 0.069 0.000 1.157 164 N HN 0.447 nan 8.380 nan 0.000 0.585 165 T N -4.570 110.004 114.554 0.034 0.000 3.060 165 T HA 0.208 4.558 4.350 -0.000 0.000 0.249 165 T C -0.140 174.172 174.700 -0.647 0.000 1.079 165 T CA -0.299 61.635 62.100 -0.277 0.000 1.013 165 T CB -0.636 68.052 68.868 -0.301 0.000 0.975 165 T HN 0.380 nan 8.240 nan 0.000 0.518 166 N N 2.515 121.108 118.700 -0.178 0.000 2.421 166 N HA 0.240 4.980 4.740 -0.000 0.000 0.260 166 N C -0.814 174.780 175.510 0.140 0.000 1.173 166 N CA 0.055 53.042 53.050 -0.106 0.000 0.960 166 N CB -0.013 38.463 38.487 -0.017 0.000 1.273 166 N HN 0.504 nan 8.380 nan 0.000 0.497 167 F N 0.157 120.110 119.950 0.005 0.000 2.378 167 F HA 0.309 4.836 4.527 0.000 0.000 0.325 167 F C 1.095 176.899 175.800 0.006 0.000 1.097 167 F CA -0.647 57.352 58.000 -0.001 0.000 1.079 167 F CB 1.296 40.292 39.000 -0.006 0.000 1.240 167 F HN -0.002 nan 8.300 nan 0.000 0.519 168 T N 3.183 117.861 114.554 0.206 0.000 2.985 168 T HA 0.455 4.805 4.350 -0.000 0.000 0.315 168 T C -0.604 174.141 174.700 0.075 0.000 1.001 168 T CA -0.390 61.782 62.100 0.119 0.000 1.016 168 T CB 0.604 69.525 68.868 0.088 0.000 0.993 168 T HN 0.290 nan 8.240 nan 0.000 0.454 169 I N 2.963 123.580 120.570 0.079 0.000 2.433 169 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 169 I C -0.186 175.973 176.117 0.070 0.000 1.001 169 I CA -0.912 60.403 61.300 0.025 0.000 1.119 169 I CB 1.740 39.700 38.000 -0.066 0.000 1.289 169 I HN 0.335 nan 8.210 nan 0.000 0.438 170 E N 5.708 125.937 120.200 0.049 0.000 2.238 170 E HA 0.538 4.888 4.350 -0.000 0.000 0.267 170 E C -0.944 175.697 176.600 0.069 0.000 0.887 170 E CA -0.563 55.880 56.400 0.071 0.000 0.769 170 E CB 2.805 32.544 29.700 0.065 0.000 1.187 170 E HN 0.541 nan 8.360 nan 0.000 0.416 171 E N 1.251 121.502 120.200 0.085 0.000 2.396 171 E HA 0.461 4.811 4.350 -0.000 0.000 0.251 171 E C 0.525 177.157 176.600 0.053 0.000 0.949 171 E CA -0.705 55.741 56.400 0.077 0.000 0.834 171 E CB 1.634 31.395 29.700 0.101 0.000 1.309 171 E HN 0.209 nan 8.360 nan 0.000 0.405 172 L N -0.169 121.079 121.223 0.043 0.000 2.675 172 L HA 0.133 4.473 4.340 -0.000 0.000 0.178 172 L C -0.859 176.028 176.870 0.028 0.000 1.135 172 L CA -0.045 54.814 54.840 0.032 0.000 0.855 172 L CB -0.770 41.303 42.059 0.023 0.000 1.235 172 L HN 0.383 nan 8.230 nan 0.000 0.499 173 P HA -0.035 nan 4.420 nan 0.000 0.214 173 P C 0.084 177.397 177.300 0.021 0.000 1.163 173 P CA 1.554 64.666 63.100 0.020 0.000 0.883 173 P CB -0.005 31.705 31.700 0.017 0.000 0.788 174 N N 0.000 118.714 118.700 0.023 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 nan 53.050 nan 0.000 0.885 174 N CB 0.000 nan 38.487 nan 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667