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 2zdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRFARKETI YLRGEEARTL YRLEEGLVRV VELLPDGRLI TLRHVLPGDY DATA SEQUENCE FGEEALEGKA YRYTAEAMTE AVVQGLEPRA MDHEALHRVA RNLARQMRRV DATA SEQUENCE QAYEAHLQTG ELRARIARYL LFLADTPLSA RDRQGIYVTV SHEEIADATA DATA SEQUENCE SIRESVSKVL ADLRREGLIA TAYRRVYLLD LAALEREAGS ALE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 K N 1.859 122.315 120.400 0.093 0.000 2.543 2 K HA 0.680 5.000 4.320 0.000 0.000 0.255 2 K C -1.982 174.596 176.600 -0.037 0.000 0.934 2 K CA -0.584 55.697 56.287 -0.010 0.000 0.810 2 K CB 2.018 34.515 32.500 -0.004 0.000 1.315 2 K HN 0.718 nan 8.250 nan 0.000 0.433 3 R N 3.710 124.102 120.500 -0.180 0.000 2.407 3 R HA 0.557 4.897 4.340 0.000 0.000 0.303 3 R C -1.154 174.947 176.300 -0.332 0.000 0.981 3 R CA -0.395 55.637 56.100 -0.113 0.000 0.905 3 R CB 0.568 30.829 30.300 -0.064 0.000 1.099 3 R HN 0.531 nan 8.270 nan 0.000 0.459 4 F N 1.753 121.695 119.950 -0.013 0.000 2.532 4 F HA 0.559 5.086 4.527 0.000 0.000 0.321 4 F C 0.341 176.125 175.800 -0.026 0.000 1.089 4 F CA -0.725 57.261 58.000 -0.025 0.000 0.926 4 F CB 2.172 41.147 39.000 -0.042 0.000 1.168 4 F HN 0.596 nan 8.300 nan 0.000 0.459 5 A N 2.665 125.569 122.820 0.141 0.000 2.286 5 A HA 0.573 4.893 4.320 0.000 0.000 0.286 5 A C 0.077 177.704 177.584 0.072 0.000 1.097 5 A CA -0.748 51.334 52.037 0.075 0.000 0.821 5 A CB 0.551 19.575 19.000 0.040 0.000 1.076 5 A HN 0.879 nan 8.150 nan 0.000 0.490 6 R N 0.474 120.997 120.500 0.038 0.000 2.583 6 R HA 0.051 4.391 4.340 0.000 0.000 0.274 6 R C -0.052 176.259 176.300 0.017 0.000 0.998 6 R CA 0.727 56.838 56.100 0.019 0.000 1.081 6 R CB 0.096 30.404 30.300 0.013 0.000 0.940 6 R HN 0.751 nan 8.270 nan 0.000 0.413 7 K N 0.302 120.701 120.400 -0.001 0.000 3.587 7 K HA -0.174 4.146 4.320 0.000 0.000 0.294 7 K C -0.707 175.891 176.600 -0.002 0.000 1.279 7 K CA 1.713 57.996 56.287 -0.006 0.000 1.004 7 K CB -1.025 31.478 32.500 0.005 0.000 1.276 7 K HN 0.811 nan 8.250 nan 0.000 0.459 8 E N 1.506 121.721 120.200 0.026 0.000 2.373 8 E HA 0.208 4.558 4.350 0.000 0.000 0.263 8 E C 0.461 177.045 176.600 -0.026 0.000 1.073 8 E CA 0.122 56.559 56.400 0.061 0.000 0.894 8 E CB 0.739 30.552 29.700 0.189 0.000 1.008 8 E HN 0.272 nan 8.360 nan 0.000 0.420 9 T N -0.827 113.700 114.554 -0.045 0.000 2.867 9 T HA 0.314 4.664 4.350 0.000 0.000 0.282 9 T C 0.787 175.290 174.700 -0.328 0.000 1.000 9 T CA -0.686 61.298 62.100 -0.194 0.000 1.042 9 T CB 0.795 69.583 68.868 -0.134 0.000 0.973 9 T HN 0.233 nan 8.240 nan 0.000 0.465 10 I N 0.778 120.967 120.570 -0.636 0.000 2.480 10 I HA 0.179 4.349 4.170 0.000 0.000 0.251 10 I C 0.222 176.095 176.117 -0.407 0.000 1.124 10 I CA 0.571 61.351 61.300 -0.867 0.000 1.444 10 I CB -0.444 36.962 38.000 -0.989 0.000 1.098 10 I HN 0.839 nan 8.210 nan 0.000 0.428 11 Y N -2.041 118.065 120.300 -0.324 0.000 2.656 11 Y HA 0.744 5.294 4.550 -0.000 0.000 0.334 11 Y C -1.439 174.365 175.900 -0.160 0.000 1.179 11 Y CA -2.231 55.704 58.100 -0.274 0.000 1.050 11 Y CB 0.451 38.489 38.460 -0.704 0.000 1.308 11 Y HN -0.263 nan 8.280 nan 0.000 0.456 12 L N 2.510 123.865 121.223 0.219 0.000 2.341 12 L HA 0.615 4.955 4.340 0.000 0.000 0.267 12 L C 0.113 177.145 176.870 0.269 0.000 1.009 12 L CA -1.315 53.634 54.840 0.182 0.000 0.819 12 L CB 2.068 44.200 42.059 0.121 0.000 1.323 12 L HN 0.811 nan 8.230 nan 0.000 0.425 13 R N 0.997 121.618 120.500 0.202 0.000 2.538 13 R HA 0.193 4.533 4.340 0.000 0.000 0.282 13 R C 0.916 177.289 176.300 0.122 0.000 1.009 13 R CA 1.315 57.511 56.100 0.161 0.000 1.063 13 R CB 0.180 30.536 30.300 0.094 0.000 0.945 13 R HN 0.900 nan 8.270 nan 0.000 0.414 14 G N 2.531 111.388 108.800 0.094 0.000 2.176 14 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 14 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 14 G C -0.250 174.690 174.900 0.066 0.000 0.979 14 G CA 0.341 45.472 45.100 0.052 0.000 0.641 14 G HN 0.658 nan 8.290 nan 0.000 0.530 15 E N 0.601 120.887 120.200 0.142 0.000 2.248 15 E HA 0.404 4.754 4.350 0.000 0.000 0.272 15 E C 0.215 176.841 176.600 0.042 0.000 1.008 15 E CA -0.745 55.739 56.400 0.140 0.000 0.856 15 E CB 1.280 31.121 29.700 0.235 0.000 1.120 15 E HN 0.403 nan 8.360 nan 0.000 0.397 16 E N 0.973 121.164 120.200 -0.015 0.000 2.652 16 E HA -0.064 4.286 4.350 0.000 0.000 0.255 16 E C -0.794 175.580 176.600 -0.377 0.000 0.952 16 E CA -0.126 56.189 56.400 -0.142 0.000 0.947 16 E CB 0.359 30.020 29.700 -0.065 0.000 0.912 16 E HN 0.527 nan 8.360 nan 0.000 0.489 17 A N 5.973 128.393 122.820 -0.666 0.000 3.126 17 A HA 0.120 4.440 4.320 0.000 0.000 0.268 17 A C 1.090 178.378 177.584 -0.493 0.000 1.605 17 A CA -0.298 51.052 52.037 -1.146 0.000 1.305 17 A CB -0.022 18.319 19.000 -1.098 0.000 1.160 17 A HN 0.801 nan 8.150 nan 0.000 0.609 18 R N 0.124 120.460 120.500 -0.273 0.000 2.210 18 R HA 0.030 4.370 4.340 0.000 0.000 0.203 18 R C -0.346 175.869 176.300 -0.142 0.000 1.010 18 R CA 1.106 57.114 56.100 -0.153 0.000 1.008 18 R CB 0.314 30.567 30.300 -0.078 0.000 0.923 18 R HN 0.497 nan 8.270 nan 0.000 0.469 19 T N 1.191 115.665 114.554 -0.134 0.000 2.807 19 T HA 0.315 4.665 4.350 0.000 0.000 0.279 19 T C -1.051 173.397 174.700 -0.420 0.000 0.993 19 T CA -0.630 61.295 62.100 -0.291 0.000 0.970 19 T CB 2.075 70.690 68.868 -0.423 0.000 0.950 19 T HN -0.014 nan 8.240 nan 0.000 0.441 20 L N 3.720 124.707 121.223 -0.393 0.000 2.325 20 L HA 0.632 4.972 4.340 0.000 0.000 0.279 20 L C -1.552 175.049 176.870 -0.449 0.000 1.054 20 L CA -0.347 54.329 54.840 -0.272 0.000 0.804 20 L CB 0.321 42.321 42.059 -0.100 0.000 1.200 20 L HN 0.585 nan 8.230 nan 0.000 0.436 21 Y N 3.611 123.817 120.300 -0.155 0.000 2.562 21 Y HA 0.671 5.221 4.550 -0.000 0.000 0.343 21 Y C -0.194 175.648 175.900 -0.097 0.000 1.025 21 Y CA -0.724 57.208 58.100 -0.279 0.000 1.082 21 Y CB 1.607 39.539 38.460 -0.879 0.000 1.264 21 Y HN 0.513 nan 8.280 nan 0.000 0.478 22 R N 2.190 122.790 120.500 0.167 0.000 2.513 22 R HA 0.505 4.845 4.340 0.000 0.000 0.301 22 R C -1.922 174.504 176.300 0.210 0.000 0.968 22 R CA -1.001 55.123 56.100 0.039 0.000 0.872 22 R CB 1.120 31.267 30.300 -0.256 0.000 1.177 22 R HN 0.695 nan 8.270 nan 0.000 0.444 23 L N 4.388 125.777 121.223 0.277 0.000 2.361 23 L HA 0.171 4.511 4.340 0.000 0.000 0.278 23 L C 0.658 177.559 176.870 0.051 0.000 1.113 23 L CA 0.717 55.672 54.840 0.192 0.000 0.849 23 L CB 1.055 43.122 42.059 0.014 0.000 1.155 23 L HN 0.750 nan 8.230 nan 0.000 0.452 24 E N 3.461 123.699 120.200 0.063 0.000 2.162 24 E HA 0.144 4.494 4.350 0.000 0.000 0.193 24 E C -0.284 176.321 176.600 0.009 0.000 0.953 24 E CA 0.636 57.053 56.400 0.027 0.000 0.849 24 E CB 0.412 30.139 29.700 0.046 0.000 0.810 24 E HN 0.700 nan 8.360 nan 0.000 0.470 25 E N -0.784 119.425 120.200 0.016 0.000 2.356 25 E HA 0.520 4.870 4.350 0.000 0.000 0.275 25 E C -0.209 176.382 176.600 -0.015 0.000 0.904 25 E CA -0.280 56.117 56.400 -0.005 0.000 0.757 25 E CB 2.583 32.285 29.700 0.004 0.000 1.232 25 E HN 0.160 nan 8.360 nan 0.000 0.442 26 G N 0.779 109.555 108.800 -0.040 0.000 2.587 26 G HA2 -0.048 3.912 3.960 0.000 0.000 0.212 26 G HA3 -0.048 3.912 3.960 0.000 0.000 0.212 26 G C -1.785 173.063 174.900 -0.087 0.000 1.327 26 G CA -0.502 44.566 45.100 -0.054 0.000 0.898 26 G HN 0.479 nan 8.290 nan 0.000 0.551 27 L N -0.713 120.452 121.223 -0.098 0.000 2.436 27 L HA 0.815 5.155 4.340 0.000 0.000 0.268 27 L C -0.397 176.378 176.870 -0.159 0.000 0.974 27 L CA -0.759 54.011 54.840 -0.118 0.000 0.826 27 L CB 2.105 44.114 42.059 -0.084 0.000 1.291 27 L HN 0.956 nan 8.230 nan 0.000 0.406 28 V N 4.832 124.596 119.914 -0.250 0.000 2.680 28 V HA 0.692 4.812 4.120 0.000 0.000 0.309 28 V C -0.560 175.343 176.094 -0.318 0.000 1.052 28 V CA -0.716 61.372 62.300 -0.353 0.000 0.908 28 V CB 2.157 33.580 31.823 -0.666 0.000 1.001 28 V HN 0.854 nan 8.190 nan 0.000 0.431 29 R N 2.786 123.108 120.500 -0.296 0.000 2.562 29 R HA 0.810 5.149 4.340 0.000 0.000 0.298 29 R C -1.761 174.366 176.300 -0.288 0.000 0.961 29 R CA -0.642 55.270 56.100 -0.314 0.000 0.881 29 R CB 1.789 31.929 30.300 -0.267 0.000 1.159 29 R HN 0.360 nan 8.270 nan 0.000 0.450 30 V N 4.156 123.909 119.914 -0.270 0.000 2.407 30 V HA 0.348 4.468 4.120 0.000 0.000 0.278 30 V C 0.440 176.436 176.094 -0.163 0.000 1.037 30 V CA -0.443 61.754 62.300 -0.172 0.000 0.900 30 V CB 1.197 32.957 31.823 -0.105 0.000 0.983 30 V HN 0.699 nan 8.190 nan 0.000 0.459 31 V N 2.457 122.320 119.914 -0.084 0.000 3.155 31 V HA 0.923 5.043 4.120 0.000 0.000 0.313 31 V C -0.858 175.268 176.094 0.054 0.000 1.162 31 V CA -0.898 61.373 62.300 -0.049 0.000 1.048 31 V CB 2.193 33.985 31.823 -0.051 0.000 1.092 31 V HN 0.886 nan 8.190 nan 0.000 0.447 32 E N 1.116 121.349 120.200 0.055 0.000 2.275 32 E HA 0.583 4.933 4.350 0.000 0.000 0.270 32 E C -1.832 174.810 176.600 0.070 0.000 0.882 32 E CA -0.782 55.691 56.400 0.122 0.000 0.758 32 E CB 2.053 31.848 29.700 0.158 0.000 1.195 32 E HN 0.969 nan 8.360 nan 0.000 0.419 33 L N 5.357 126.622 121.223 0.070 0.000 2.260 33 L HA 0.384 4.724 4.340 0.000 0.000 0.289 33 L C -1.425 175.473 176.870 0.046 0.000 1.057 33 L CA -0.437 54.430 54.840 0.046 0.000 0.811 33 L CB 0.477 42.560 42.059 0.040 0.000 1.184 33 L HN 0.630 nan 8.230 nan 0.000 0.429 34 L N 8.425 129.668 121.223 0.034 0.000 2.453 34 L HA 0.391 4.731 4.340 0.000 0.000 0.261 34 L C -1.066 175.819 176.870 0.025 0.000 1.179 34 L CA -1.353 53.505 54.840 0.030 0.000 0.813 34 L CB 0.072 42.144 42.059 0.021 0.000 1.110 34 L HN 0.525 nan 8.230 nan 0.000 0.466 35 P HA -0.184 nan 4.420 nan 0.000 0.219 35 P C 0.289 177.597 177.300 0.014 0.000 1.146 35 P CA 1.267 64.378 63.100 0.018 0.000 0.808 35 P CB 0.036 31.746 31.700 0.016 0.000 0.779 36 D N -2.072 118.335 120.400 0.012 0.000 2.328 36 D HA 0.193 4.833 4.640 0.000 0.000 0.226 36 D C 1.440 177.746 176.300 0.010 0.000 1.066 36 D CA 0.472 54.478 54.000 0.009 0.000 0.861 36 D CB -0.608 40.196 40.800 0.006 0.000 0.912 36 D HN 0.254 nan 8.370 nan 0.000 0.521 37 G N 0.030 108.837 108.800 0.013 0.000 2.234 37 G HA2 -0.326 3.634 3.960 0.000 0.000 0.235 37 G HA3 -0.326 3.634 3.960 0.000 0.000 0.235 37 G C 0.385 175.293 174.900 0.013 0.000 0.997 37 G CA -0.239 44.869 45.100 0.013 0.000 0.623 37 G HN 0.423 nan 8.290 nan 0.000 0.514 38 R N -0.081 120.426 120.500 0.012 0.000 2.491 38 R HA 0.531 4.871 4.340 0.000 0.000 0.283 38 R C -0.019 176.288 176.300 0.013 0.000 1.072 38 R CA -0.359 55.747 56.100 0.010 0.000 1.048 38 R CB 0.778 31.081 30.300 0.006 0.000 0.983 38 R HN 0.241 nan 8.270 nan 0.000 0.450 39 L N 4.403 125.632 121.223 0.011 0.000 2.309 39 L HA 0.513 4.853 4.340 0.000 0.000 0.282 39 L C -0.729 176.144 176.870 0.004 0.000 1.036 39 L CA -0.271 54.576 54.840 0.010 0.000 0.806 39 L CB 1.303 43.367 42.059 0.008 0.000 1.220 39 L HN 0.598 nan 8.230 nan 0.000 0.429 40 I N 3.090 123.661 120.570 0.003 0.000 2.498 40 I HA 0.374 4.544 4.170 0.000 0.000 0.290 40 I C -0.669 175.439 176.117 -0.015 0.000 1.032 40 I CA -0.285 61.014 61.300 -0.003 0.000 1.073 40 I CB 2.067 40.067 38.000 -0.001 0.000 1.251 40 I HN 0.573 nan 8.210 nan 0.000 0.426 41 T N 7.952 122.499 114.554 -0.010 0.000 2.761 41 T HA 0.305 4.655 4.350 0.000 0.000 0.296 41 T C 1.234 175.939 174.700 0.009 0.000 0.934 41 T CA -0.236 61.821 62.100 -0.073 0.000 1.091 41 T CB 0.881 69.669 68.868 -0.134 0.000 0.896 41 T HN 0.485 nan 8.240 nan 0.000 0.515 42 L N 2.844 124.007 121.223 -0.100 0.000 2.202 42 L HA 0.293 4.633 4.340 0.000 0.000 0.205 42 L C 1.311 178.127 176.870 -0.089 0.000 1.083 42 L CA 0.524 55.330 54.840 -0.057 0.000 0.790 42 L CB -0.024 41.881 42.059 -0.256 0.000 0.942 42 L HN 0.614 nan 8.230 nan 0.000 0.452 43 R N -1.516 118.790 120.500 -0.323 0.000 2.728 43 R HA 0.338 4.678 4.340 0.000 0.000 0.274 43 R C -1.593 174.413 176.300 -0.490 0.000 1.032 43 R CA -0.834 55.031 56.100 -0.392 0.000 0.866 43 R CB 0.950 31.156 30.300 -0.157 0.000 1.263 43 R HN -0.138 nan 8.270 nan 0.000 0.475 44 H N 0.132 119.050 119.070 -0.253 0.000 2.476 44 H HA 0.448 5.004 4.556 -0.000 0.000 0.328 44 H C -0.662 174.601 175.328 -0.109 0.000 1.073 44 H CA -0.573 55.399 56.048 -0.127 0.000 1.229 44 H CB 2.138 31.934 29.762 0.057 0.000 1.432 44 H HN 0.308 nan 8.280 nan 0.000 0.477 45 V N 5.716 125.564 119.914 -0.110 0.000 2.383 45 V HA 0.239 4.359 4.120 0.000 0.000 0.275 45 V C 0.033 176.037 176.094 -0.150 0.000 1.036 45 V CA -0.502 61.686 62.300 -0.187 0.000 0.889 45 V CB 0.521 32.045 31.823 -0.499 0.000 0.985 45 V HN 0.549 nan 8.190 nan 0.000 0.459 46 L N 5.985 127.159 121.223 -0.082 0.000 2.313 46 L HA 0.566 4.906 4.340 0.000 0.000 0.268 46 L C -2.432 174.392 176.870 -0.076 0.000 1.010 46 L CA -2.341 52.453 54.840 -0.077 0.000 0.814 46 L CB 1.760 43.790 42.059 -0.048 0.000 1.304 46 L HN 0.351 nan 8.230 nan 0.000 0.441 47 P HA -0.012 nan 4.420 nan 0.000 0.261 47 P C 0.659 177.927 177.300 -0.053 0.000 1.173 47 P CA 1.254 64.320 63.100 -0.057 0.000 0.760 47 P CB 0.479 32.148 31.700 -0.053 0.000 0.783 48 G N 2.197 110.957 108.800 -0.068 0.000 2.258 48 G HA2 -0.182 3.778 3.960 0.000 0.000 0.233 48 G HA3 -0.182 3.778 3.960 0.000 0.000 0.233 48 G C -0.071 174.737 174.900 -0.152 0.000 1.006 48 G CA -0.342 44.699 45.100 -0.098 0.000 0.620 48 G HN 0.499 nan 8.290 nan 0.000 0.511 49 D N 0.466 120.820 120.400 -0.077 0.000 2.350 49 D HA 0.512 5.152 4.640 0.000 0.000 0.249 49 D C 0.033 176.356 176.300 0.038 0.000 1.119 49 D CA 0.106 54.106 54.000 0.000 0.000 0.886 49 D CB 0.445 41.268 40.800 0.037 0.000 1.195 49 D HN 0.266 nan 8.370 nan 0.000 0.437 50 Y N 1.748 122.186 120.300 0.229 0.000 2.308 50 Y HA 0.363 4.913 4.550 -0.000 0.000 0.329 50 Y C 0.429 176.577 175.900 0.414 0.000 1.111 50 Y CA -0.575 57.694 58.100 0.282 0.000 1.179 50 Y CB 0.578 39.129 38.460 0.152 0.000 1.201 50 Y HN 0.260 nan 8.280 nan 0.000 0.483 51 F N -1.941 118.193 119.950 0.307 0.000 2.706 51 F HA 0.793 5.320 4.527 -0.000 0.000 0.328 51 F C 0.760 176.794 175.800 0.390 0.000 1.123 51 F CA -1.354 56.828 58.000 0.304 0.000 0.978 51 F CB 1.370 40.510 39.000 0.232 0.000 1.404 51 F HN 0.531 nan 8.300 nan 0.000 0.497 52 G N 0.897 109.957 108.800 0.433 0.000 2.176 52 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 52 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 52 G C 0.734 175.734 174.900 0.166 0.000 1.024 52 G CA 0.478 45.605 45.100 0.045 0.000 0.755 52 G HN 1.053 nan 8.290 nan 0.000 0.507 53 E N 0.352 120.684 120.200 0.220 0.000 2.273 53 E HA -0.198 4.152 4.350 0.000 0.000 0.198 53 E C 1.585 178.232 176.600 0.078 0.000 1.002 53 E CA 1.721 58.210 56.400 0.149 0.000 0.828 53 E CB -0.324 29.482 29.700 0.176 0.000 0.747 53 E HN 0.632 nan 8.360 nan 0.000 0.491 54 E N 1.452 121.702 120.200 0.084 0.000 2.209 54 E HA -0.078 4.272 4.350 0.000 0.000 0.196 54 E C 2.002 178.528 176.600 -0.123 0.000 0.993 54 E CA 1.494 57.880 56.400 -0.023 0.000 0.819 54 E CB -0.390 29.275 29.700 -0.060 0.000 0.745 54 E HN 0.496 nan 8.360 nan 0.000 0.477 55 A N 0.282 123.021 122.820 -0.134 0.000 2.125 55 A HA -0.111 4.209 4.320 0.000 0.000 0.219 55 A C 1.902 179.419 177.584 -0.113 0.000 1.156 55 A CA 0.900 52.834 52.037 -0.172 0.000 0.671 55 A CB -0.367 18.542 19.000 -0.151 0.000 0.794 55 A HN 0.228 nan 8.150 nan 0.000 0.459 56 L N -1.443 119.736 121.223 -0.074 0.000 2.477 56 L HA 0.016 4.356 4.340 0.000 0.000 0.220 56 L C 2.056 178.894 176.870 -0.055 0.000 1.106 56 L CA 1.182 55.985 54.840 -0.062 0.000 0.851 56 L CB 0.041 42.071 42.059 -0.048 0.000 0.994 56 L HN 0.660 nan 8.230 nan 0.000 0.462 57 E N -1.511 118.655 120.200 -0.056 0.000 2.489 57 E HA 0.212 4.562 4.350 0.000 0.000 0.208 57 E C 0.873 177.437 176.600 -0.061 0.000 0.814 57 E CA 0.341 56.713 56.400 -0.047 0.000 1.348 57 E CB -0.040 29.645 29.700 -0.025 0.000 1.334 57 E HN 0.028 nan 8.360 nan 0.000 0.672 58 G N 0.041 108.790 108.800 -0.086 0.000 2.971 58 G HA2 0.405 4.365 3.960 0.000 0.000 0.235 58 G HA3 0.405 4.365 3.960 0.000 0.000 0.235 58 G C 0.183 175.000 174.900 -0.138 0.000 1.351 58 G CA -0.541 44.499 45.100 -0.100 0.000 1.039 58 G HN -0.077 nan 8.290 nan 0.000 0.563 59 K N -0.733 119.582 120.400 -0.142 0.000 2.367 59 K HA 0.459 4.779 4.320 0.000 0.000 0.195 59 K C 0.513 176.979 176.600 -0.223 0.000 1.060 59 K CA 0.341 56.534 56.287 -0.157 0.000 1.022 59 K CB 1.258 33.694 32.500 -0.107 0.000 0.894 59 K HN 0.523 nan 8.250 nan 0.000 0.540 60 A N 0.345 123.021 122.820 -0.240 0.000 2.539 60 A HA 0.610 4.930 4.320 0.000 0.000 0.296 60 A C -1.419 175.986 177.584 -0.299 0.000 1.073 60 A CA -0.729 51.134 52.037 -0.289 0.000 0.700 60 A CB 0.565 19.482 19.000 -0.139 0.000 1.296 60 A HN 0.037 nan 8.150 nan 0.000 0.405 61 Y N 0.425 120.660 120.300 -0.109 0.000 2.497 61 Y HA 0.341 4.891 4.550 -0.000 0.000 0.334 61 Y C 1.621 177.451 175.900 -0.116 0.000 1.199 61 Y CA 0.500 58.523 58.100 -0.128 0.000 1.425 61 Y CB 0.700 39.083 38.460 -0.128 0.000 1.291 61 Y HN 0.837 nan 8.280 nan 0.000 0.562 62 R N 0.830 121.297 120.500 -0.056 0.000 2.265 62 R HA 0.180 4.520 4.340 0.000 0.000 0.194 62 R C -1.241 174.654 176.300 -0.675 0.000 0.931 62 R CA 0.596 56.436 56.100 -0.434 0.000 1.032 62 R CB 0.037 29.922 30.300 -0.691 0.000 0.980 62 R HN 0.637 nan 8.270 nan 0.000 0.497 63 Y N -2.313 118.129 120.300 0.238 0.000 2.705 63 Y HA 0.534 5.084 4.550 -0.000 0.000 0.332 63 Y C -0.260 175.787 175.900 0.244 0.000 1.157 63 Y CA -1.234 56.985 58.100 0.198 0.000 1.091 63 Y CB 1.350 39.908 38.460 0.164 0.000 1.301 63 Y HN -0.355 nan 8.280 nan 0.000 0.488 64 T N 1.308 116.026 114.554 0.272 0.000 2.823 64 T HA 0.739 5.089 4.350 0.000 0.000 0.279 64 T C -0.830 173.762 174.700 -0.179 0.000 0.998 64 T CA -0.676 61.447 62.100 0.038 0.000 0.994 64 T CB 0.981 69.862 68.868 0.021 0.000 0.960 64 T HN 0.711 nan 8.240 nan 0.000 0.448 65 A N 2.957 125.424 122.820 -0.588 0.000 2.271 65 A HA 0.661 4.981 4.320 0.000 0.000 0.317 65 A C -0.196 177.108 177.584 -0.467 0.000 1.245 65 A CA -0.646 51.026 52.037 -0.608 0.000 0.857 65 A CB 0.602 19.018 19.000 -0.974 0.000 1.175 65 A HN 0.816 nan 8.150 nan 0.000 0.512 66 E N 2.345 122.347 120.200 -0.330 0.000 2.210 66 E HA 0.591 4.941 4.350 0.000 0.000 0.266 66 E C -0.303 176.155 176.600 -0.236 0.000 0.883 66 E CA -0.782 55.469 56.400 -0.249 0.000 0.761 66 E CB 1.657 31.262 29.700 -0.158 0.000 1.156 66 E HN 0.821 nan 8.360 nan 0.000 0.412 67 A N 5.006 127.703 122.820 -0.206 0.000 2.450 67 A HA 0.173 4.493 4.320 0.000 0.000 0.255 67 A C 0.637 178.168 177.584 -0.089 0.000 1.096 67 A CA 0.020 51.965 52.037 -0.153 0.000 0.778 67 A CB 0.244 19.196 19.000 -0.081 0.000 1.031 67 A HN 0.918 nan 8.150 nan 0.000 0.494 68 M N 1.518 121.069 119.600 -0.081 0.000 2.465 68 M HA 0.069 4.549 4.480 0.000 0.000 0.249 68 M C 0.672 176.959 176.300 -0.022 0.000 1.130 68 M CA 0.966 56.243 55.300 -0.038 0.000 1.067 68 M CB 0.067 32.655 32.600 -0.020 0.000 1.394 68 M HN 0.924 nan 8.290 nan 0.000 0.483 69 T N -2.446 112.091 114.554 -0.029 0.000 2.787 69 T HA 0.327 4.677 4.350 0.000 0.000 0.297 69 T C -0.805 173.895 174.700 -0.001 0.000 1.221 69 T CA -1.197 60.894 62.100 -0.015 0.000 1.006 69 T CB 1.512 70.363 68.868 -0.029 0.000 1.328 69 T HN 0.293 nan 8.240 nan 0.000 0.509 70 E N 0.585 120.791 120.200 0.010 0.000 2.414 70 E HA 0.481 4.831 4.350 0.000 0.000 0.263 70 E C -0.315 176.305 176.600 0.033 0.000 1.000 70 E CA -0.905 55.514 56.400 0.031 0.000 0.914 70 E CB 0.448 30.160 29.700 0.021 0.000 0.948 70 E HN 0.907 nan 8.360 nan 0.000 0.444 71 A N 3.107 125.974 122.820 0.079 0.000 2.435 71 A HA 0.544 4.864 4.320 0.000 0.000 0.304 71 A C -1.042 176.633 177.584 0.152 0.000 1.064 71 A CA -0.886 51.200 52.037 0.082 0.000 0.727 71 A CB 2.034 21.058 19.000 0.040 0.000 1.284 71 A HN 0.431 nan 8.150 nan 0.000 0.415 72 V N 2.178 122.163 119.914 0.119 0.000 2.409 72 V HA 0.594 4.714 4.120 0.000 0.000 0.291 72 V C -0.074 176.124 176.094 0.174 0.000 1.020 72 V CA -0.430 61.952 62.300 0.137 0.000 0.848 72 V CB 1.103 32.971 31.823 0.076 0.000 0.990 72 V HN 1.184 nan 8.190 nan 0.000 0.430 73 V N 2.866 122.930 119.914 0.251 0.000 2.864 73 V HA 0.871 4.991 4.120 0.000 0.000 0.314 73 V C -0.847 175.403 176.094 0.259 0.000 1.073 73 V CA -0.816 61.649 62.300 0.275 0.000 0.956 73 V CB 2.050 34.053 31.823 0.299 0.000 1.023 73 V HN 0.792 nan 8.190 nan 0.000 0.435 74 Q N 2.301 122.247 119.800 0.244 0.000 2.333 74 Q HA 0.715 5.055 4.340 0.000 0.000 0.268 74 Q C -0.080 176.055 176.000 0.225 0.000 1.007 74 Q CA 0.320 56.242 55.803 0.197 0.000 0.810 74 Q CB 1.460 30.271 28.738 0.122 0.000 1.264 74 Q HN 1.330 nan 8.270 nan 0.000 0.452 75 G N 3.704 112.620 108.800 0.192 0.000 2.415 75 G HA2 0.603 4.563 3.960 0.000 0.000 0.269 75 G HA3 0.603 4.563 3.960 0.000 0.000 0.269 75 G C -1.015 173.859 174.900 -0.044 0.000 1.209 75 G CA -0.355 44.743 45.100 -0.003 0.000 0.835 75 G HN 0.595 nan 8.290 nan 0.000 0.534 76 L N 0.831 121.974 121.223 -0.132 0.000 2.409 76 L HA 0.440 4.780 4.340 0.000 0.000 0.262 76 L C -0.267 176.547 176.870 -0.093 0.000 0.992 76 L CA -0.849 53.958 54.840 -0.055 0.000 0.817 76 L CB 2.796 44.869 42.059 0.023 0.000 1.350 76 L HN 0.467 nan 8.230 nan 0.000 0.411 77 E N 2.257 122.424 120.200 -0.055 0.000 2.115 77 E HA 0.199 4.549 4.350 0.000 0.000 0.282 77 E C -1.826 174.742 176.600 -0.054 0.000 0.987 77 E CA -1.653 54.710 56.400 -0.061 0.000 0.797 77 E CB 1.844 31.519 29.700 -0.041 0.000 1.086 77 E HN 0.326 nan 8.360 nan 0.000 0.397 78 P HA -0.251 nan 4.420 nan 0.000 0.215 78 P C 1.198 178.468 177.300 -0.049 0.000 1.157 78 P CA 1.389 64.450 63.100 -0.066 0.000 0.868 78 P CB 0.107 31.761 31.700 -0.076 0.000 0.788 79 R N 0.042 120.515 120.500 -0.044 0.000 2.139 79 R HA -0.043 4.297 4.340 0.000 0.000 0.243 79 R C 1.624 177.911 176.300 -0.021 0.000 1.145 79 R CA 1.796 57.877 56.100 -0.032 0.000 0.976 79 R CB -1.416 28.865 30.300 -0.031 0.000 0.866 79 R HN 0.075 nan 8.270 nan 0.000 0.449 80 A N 1.121 123.929 122.820 -0.020 0.000 2.462 80 A HA 0.323 4.643 4.320 0.000 0.000 0.261 80 A C 0.375 177.958 177.584 -0.002 0.000 1.323 80 A CA -0.538 51.494 52.037 -0.008 0.000 0.913 80 A CB -0.015 18.982 19.000 -0.006 0.000 1.028 80 A HN 0.163 nan 8.150 nan 0.000 0.511 81 M N 0.916 120.510 119.600 -0.009 0.000 2.211 81 M HA 0.171 4.651 4.480 0.000 0.000 0.356 81 M C -0.148 176.159 176.300 0.012 0.000 1.216 81 M CA -0.268 55.029 55.300 -0.005 0.000 1.134 81 M CB 0.645 33.226 32.600 -0.032 0.000 1.564 81 M HN 0.250 nan 8.290 nan 0.000 0.463 82 D N 0.254 120.670 120.400 0.027 0.000 2.411 82 D HA 0.038 4.678 4.640 0.000 0.000 0.251 82 D C 0.879 177.223 176.300 0.074 0.000 1.201 82 D CA 0.033 54.065 54.000 0.054 0.000 0.996 82 D CB 0.706 41.540 40.800 0.056 0.000 1.101 82 D HN 0.591 nan 8.370 nan 0.000 0.504 83 H N 0.267 119.341 119.070 0.006 0.000 2.319 83 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 83 H C 1.739 177.083 175.328 0.027 0.000 1.097 83 H CA 2.691 58.745 56.048 0.010 0.000 1.285 83 H CB 0.273 30.029 29.762 -0.010 0.000 1.368 83 H HN 0.469 nan 8.280 nan 0.000 0.495 84 E N 0.287 120.523 120.200 0.059 0.000 2.153 84 E HA -0.150 4.200 4.350 0.000 0.000 0.194 84 E C 2.274 178.894 176.600 0.033 0.000 0.988 84 E CA 1.121 57.534 56.400 0.022 0.000 0.811 84 E CB -0.613 29.118 29.700 0.052 0.000 0.746 84 E HN 0.567 nan 8.360 nan 0.000 0.466 85 A N 2.014 124.849 122.820 0.025 0.000 1.873 85 A HA -0.005 4.315 4.320 0.000 0.000 0.215 85 A C 2.525 180.079 177.584 -0.050 0.000 1.186 85 A CA 1.096 53.142 52.037 0.015 0.000 0.616 85 A CB -0.716 18.294 19.000 0.016 0.000 0.823 85 A HN 0.234 nan 8.150 nan 0.000 0.442 86 L N -1.556 119.625 121.223 -0.069 0.000 2.131 86 L HA -0.199 4.141 4.340 0.000 0.000 0.210 86 L C 2.603 179.411 176.870 -0.104 0.000 1.092 86 L CA 1.633 56.408 54.840 -0.108 0.000 0.759 86 L CB -0.624 41.380 42.059 -0.092 0.000 0.903 86 L HN 0.526 nan 8.230 nan 0.000 0.435 87 H N 0.366 119.321 119.070 -0.192 0.000 2.357 87 H HA -0.081 4.475 4.556 0.000 0.000 0.301 87 H C 2.415 177.697 175.328 -0.077 0.000 1.082 87 H CA 1.587 57.542 56.048 -0.154 0.000 1.342 87 H CB 0.179 29.841 29.762 -0.167 0.000 1.389 87 H HN 0.102 nan 8.280 nan 0.000 0.511 88 R N -0.667 119.858 120.500 0.042 0.000 2.081 88 R HA -0.092 4.248 4.340 0.000 0.000 0.235 88 R C 2.350 178.652 176.300 0.004 0.000 1.131 88 R CA 1.439 57.582 56.100 0.072 0.000 0.960 88 R CB -0.372 30.026 30.300 0.163 0.000 0.856 88 R HN 0.167 nan 8.270 nan 0.000 0.436 89 V N 1.168 120.950 119.914 -0.219 0.000 2.307 89 V HA -0.231 3.889 4.120 0.000 0.000 0.245 89 V C 2.499 178.476 176.094 -0.195 0.000 1.045 89 V CA 1.962 63.990 62.300 -0.453 0.000 1.024 89 V CB -0.797 30.672 31.823 -0.590 0.000 0.651 89 V HN 0.413 nan 8.190 nan 0.000 0.449 90 A N 0.331 123.046 122.820 -0.175 0.000 1.883 90 A HA -0.301 4.019 4.320 0.000 0.000 0.217 90 A C 2.408 179.924 177.584 -0.114 0.000 1.186 90 A CA 2.374 54.324 52.037 -0.144 0.000 0.624 90 A CB -0.620 18.266 19.000 -0.190 0.000 0.822 90 A HN 0.521 nan 8.150 nan 0.000 0.444 91 R N -0.171 120.247 120.500 -0.137 0.000 2.081 91 R HA -0.150 4.190 4.340 0.000 0.000 0.235 91 R C 2.197 178.502 176.300 0.008 0.000 1.131 91 R CA 1.695 57.747 56.100 -0.079 0.000 0.960 91 R CB -0.402 29.849 30.300 -0.081 0.000 0.856 91 R HN 0.691 nan 8.270 nan 0.000 0.436 92 N N 0.536 119.276 118.700 0.068 0.000 2.188 92 N HA -0.132 4.608 4.740 0.000 0.000 0.184 92 N C 1.827 177.411 175.510 0.123 0.000 1.018 92 N CA 1.036 54.172 53.050 0.144 0.000 0.858 92 N CB 0.051 38.734 38.487 0.326 0.000 0.989 92 N HN 0.292 nan 8.380 nan 0.000 0.426 93 L N 0.752 122.028 121.223 0.089 0.000 2.141 93 L HA -0.071 4.269 4.340 0.000 0.000 0.209 93 L C 2.645 179.545 176.870 0.051 0.000 1.094 93 L CA 0.987 55.873 54.840 0.077 0.000 0.763 93 L CB -0.437 41.647 42.059 0.040 0.000 0.908 93 L HN 0.169 nan 8.230 nan 0.000 0.437 94 A N 0.017 122.853 122.820 0.026 0.000 1.930 94 A HA -0.170 4.150 4.320 0.000 0.000 0.217 94 A C 2.401 180.004 177.584 0.031 0.000 1.175 94 A CA 1.179 53.226 52.037 0.017 0.000 0.627 94 A CB -0.364 18.633 19.000 -0.005 0.000 0.815 94 A HN 0.293 nan 8.150 nan 0.000 0.443 95 R N -0.544 119.980 120.500 0.041 0.000 2.075 95 R HA -0.119 4.221 4.340 0.000 0.000 0.232 95 R C 2.356 178.689 176.300 0.055 0.000 1.126 95 R CA 1.566 57.694 56.100 0.047 0.000 0.963 95 R CB -0.368 29.963 30.300 0.052 0.000 0.858 95 R HN 0.691 nan 8.270 nan 0.000 0.435 96 Q N -0.012 119.829 119.800 0.068 0.000 2.167 96 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 96 Q C 2.026 178.062 176.000 0.060 0.000 0.970 96 Q CA 1.190 57.036 55.803 0.070 0.000 0.855 96 Q CB -0.113 28.679 28.738 0.091 0.000 0.911 96 Q HN 0.145 nan 8.270 nan 0.000 0.438 97 M N 0.918 120.551 119.600 0.055 0.000 2.117 97 M HA -0.167 4.313 4.480 0.000 0.000 0.262 97 M C 1.999 178.326 176.300 0.044 0.000 1.065 97 M CA 1.680 57.009 55.300 0.048 0.000 1.114 97 M CB -0.180 32.444 32.600 0.040 0.000 1.361 97 M HN -0.023 nan 8.290 nan 0.000 0.408 98 R N -0.539 119.986 120.500 0.041 0.000 2.081 98 R HA -0.144 4.196 4.340 0.000 0.000 0.235 98 R C 2.236 178.562 176.300 0.044 0.000 1.131 98 R CA 1.938 58.060 56.100 0.038 0.000 0.960 98 R CB -0.179 30.141 30.300 0.034 0.000 0.856 98 R HN 0.373 nan 8.270 nan 0.000 0.436 99 R N -0.307 120.222 120.500 0.049 0.000 2.092 99 R HA -0.063 4.277 4.340 0.000 0.000 0.231 99 R C 2.321 178.658 176.300 0.063 0.000 1.119 99 R CA 1.271 57.401 56.100 0.049 0.000 0.970 99 R CB -0.397 29.936 30.300 0.054 0.000 0.864 99 R HN 0.138 nan 8.270 nan 0.000 0.440 100 V N 0.927 120.884 119.914 0.071 0.000 2.515 100 V HA -0.227 3.893 4.120 0.000 0.000 0.250 100 V C 1.746 177.918 176.094 0.129 0.000 1.058 100 V CA 1.727 64.096 62.300 0.114 0.000 1.064 100 V CB -0.099 31.771 31.823 0.079 0.000 0.675 100 V HN 0.353 nan 8.190 nan 0.000 0.461 101 Q N -0.285 119.560 119.800 0.076 0.000 2.119 101 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 101 Q C 2.355 178.386 176.000 0.050 0.000 0.972 101 Q CA 1.594 57.428 55.803 0.051 0.000 0.847 101 Q CB -0.345 28.414 28.738 0.035 0.000 0.903 101 Q HN 0.742 nan 8.270 nan 0.000 0.433 102 A N 0.202 123.059 122.820 0.061 0.000 1.930 102 A HA -0.213 4.107 4.320 0.000 0.000 0.217 102 A C 1.877 179.514 177.584 0.087 0.000 1.175 102 A CA 1.209 53.279 52.037 0.054 0.000 0.627 102 A CB -0.755 18.270 19.000 0.040 0.000 0.815 102 A HN 0.508 nan 8.150 nan 0.000 0.443 103 Y N 0.859 121.135 120.300 -0.041 0.000 2.181 103 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 103 Y C 2.177 178.108 175.900 0.052 0.000 1.146 103 Y CA 1.969 60.051 58.100 -0.030 0.000 1.164 103 Y CB -0.408 38.012 38.460 -0.067 0.000 0.982 103 Y HN 0.478 nan 8.280 nan 0.000 0.515 104 E N -0.101 120.048 120.200 -0.086 0.000 2.058 104 E HA -0.257 4.093 4.350 0.000 0.000 0.194 104 E C 2.375 178.879 176.600 -0.160 0.000 0.997 104 E CA 1.203 57.496 56.400 -0.179 0.000 0.801 104 E CB -0.363 29.299 29.700 -0.064 0.000 0.746 104 E HN 0.568 nan 8.360 nan 0.000 0.450 105 A N 0.999 123.778 122.820 -0.068 0.000 1.902 105 A HA -0.251 4.069 4.320 0.000 0.000 0.217 105 A C 1.922 179.466 177.584 -0.066 0.000 1.181 105 A CA 2.086 54.091 52.037 -0.053 0.000 0.623 105 A CB -0.915 18.080 19.000 -0.009 0.000 0.818 105 A HN 0.451 nan 8.150 nan 0.000 0.443 106 H N 0.128 119.120 119.070 -0.130 0.000 2.352 106 H HA -0.073 4.483 4.556 0.000 0.000 0.299 106 H C 1.571 176.796 175.328 -0.172 0.000 1.097 106 H CA 2.007 57.980 56.048 -0.124 0.000 1.311 106 H CB -0.467 29.235 29.762 -0.100 0.000 1.377 106 H HN 0.357 nan 8.280 nan 0.000 0.504 107 L N -0.180 120.657 121.223 -0.642 0.000 2.265 107 L HA -0.155 4.185 4.340 0.000 0.000 0.215 107 L C 1.631 178.270 176.870 -0.385 0.000 1.117 107 L CA 1.447 55.901 54.840 -0.643 0.000 0.782 107 L CB -0.286 41.465 42.059 -0.514 0.000 0.914 107 L HN 0.510 nan 8.230 nan 0.000 0.441 108 Q N -1.447 118.191 119.800 -0.270 0.000 2.179 108 Q HA 0.140 4.480 4.340 0.000 0.000 0.213 108 Q C -0.233 175.689 176.000 -0.130 0.000 0.833 108 Q CA -0.071 55.629 55.803 -0.171 0.000 0.990 108 Q CB 0.985 29.648 28.738 -0.126 0.000 1.132 108 Q HN 0.184 nan 8.270 nan 0.000 0.493 109 T N 1.261 115.728 114.554 -0.144 0.000 2.788 109 T HA 0.573 4.923 4.350 0.000 0.000 0.296 109 T C 0.069 174.727 174.700 -0.071 0.000 1.009 109 T CA 0.050 62.101 62.100 -0.081 0.000 0.949 109 T CB 1.233 70.078 68.868 -0.039 0.000 0.946 109 T HN 0.504 nan 8.240 nan 0.000 0.453 110 G N 3.238 112.007 108.800 -0.052 0.000 2.746 110 G HA2 -0.096 3.864 3.960 0.000 0.000 0.685 110 G HA3 -0.096 3.864 3.960 0.000 0.000 0.685 110 G C -0.647 174.225 174.900 -0.048 0.000 1.350 110 G CA -1.035 44.043 45.100 -0.037 0.000 0.837 110 G HN 0.569 nan 8.290 nan 0.000 0.564 111 E N -0.455 119.726 120.200 -0.030 0.000 2.397 111 E HA 0.262 4.612 4.350 0.000 0.000 0.254 111 E C 1.731 178.313 176.600 -0.031 0.000 1.231 111 E CA -0.474 55.907 56.400 -0.031 0.000 0.954 111 E CB 0.681 30.371 29.700 -0.018 0.000 1.024 111 E HN 0.630 nan 8.360 nan 0.000 0.481 112 L N 1.883 123.088 121.223 -0.029 0.000 2.013 112 L HA -0.236 4.104 4.340 0.000 0.000 0.212 112 L C 2.449 179.320 176.870 0.002 0.000 1.073 112 L CA 2.078 56.904 54.840 -0.023 0.000 0.753 112 L CB -0.544 41.504 42.059 -0.019 0.000 0.890 112 L HN 0.541 nan 8.230 nan 0.000 0.432 113 R N -0.709 119.794 120.500 0.005 0.000 2.096 113 R HA -0.209 4.131 4.340 0.000 0.000 0.240 113 R C 2.151 178.471 176.300 0.033 0.000 1.139 113 R CA 1.746 57.856 56.100 0.017 0.000 0.952 113 R CB -0.473 29.834 30.300 0.011 0.000 0.854 113 R HN 0.518 nan 8.270 nan 0.000 0.436 114 A N 1.089 123.925 122.820 0.027 0.000 1.902 114 A HA -0.150 4.170 4.320 0.000 0.000 0.217 114 A C 2.174 179.805 177.584 0.079 0.000 1.181 114 A CA 1.432 53.495 52.037 0.043 0.000 0.623 114 A CB -0.454 18.562 19.000 0.026 0.000 0.818 114 A HN 0.381 nan 8.150 nan 0.000 0.443 115 R N -0.574 119.964 120.500 0.062 0.000 2.096 115 R HA -0.046 4.294 4.340 0.000 0.000 0.235 115 R C 1.998 178.441 176.300 0.238 0.000 1.127 115 R CA 1.524 57.699 56.100 0.125 0.000 0.968 115 R CB -0.529 29.736 30.300 -0.058 0.000 0.861 115 R HN 0.567 nan 8.270 nan 0.000 0.440 116 I N 0.753 121.412 120.570 0.148 0.000 2.202 116 I HA -0.244 3.926 4.170 0.000 0.000 0.242 116 I C 2.674 178.893 176.117 0.170 0.000 1.091 116 I CA 1.175 62.577 61.300 0.170 0.000 1.368 116 I CB -0.453 37.601 38.000 0.091 0.000 1.058 116 I HN 0.167 nan 8.210 nan 0.000 0.410 117 A N 0.700 123.590 122.820 0.117 0.000 1.908 117 A HA -0.269 4.051 4.320 0.000 0.000 0.218 117 A C 2.439 180.087 177.584 0.106 0.000 1.181 117 A CA 1.870 53.961 52.037 0.090 0.000 0.627 117 A CB -0.685 18.355 19.000 0.065 0.000 0.818 117 A HN 0.335 nan 8.150 nan 0.000 0.445 118 R N -2.284 118.302 120.500 0.143 0.000 2.081 118 R HA -0.176 4.164 4.340 0.000 0.000 0.235 118 R C 2.092 178.476 176.300 0.140 0.000 1.131 118 R CA 1.805 57.984 56.100 0.133 0.000 0.960 118 R CB -0.438 29.967 30.300 0.175 0.000 0.856 118 R HN 0.614 nan 8.270 nan 0.000 0.436 119 Y N 1.155 121.482 120.300 0.044 0.000 2.200 119 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 119 Y C 1.825 177.784 175.900 0.099 0.000 1.137 119 Y CA 1.401 59.524 58.100 0.037 0.000 1.163 119 Y CB -0.348 38.176 38.460 0.107 0.000 0.988 119 Y HN 0.018 nan 8.280 nan 0.000 0.518 120 L N -0.711 120.518 121.223 0.010 0.000 2.046 120 L HA -0.267 4.073 4.340 0.000 0.000 0.208 120 L C 2.446 179.248 176.870 -0.113 0.000 1.077 120 L CA 1.358 56.135 54.840 -0.105 0.000 0.747 120 L CB -0.701 41.349 42.059 -0.015 0.000 0.896 120 L HN 0.248 nan 8.230 nan 0.000 0.432 121 L N -1.351 119.851 121.223 -0.034 0.000 2.141 121 L HA -0.231 4.109 4.340 0.000 0.000 0.209 121 L C 2.542 179.375 176.870 -0.062 0.000 1.094 121 L CA 1.053 55.870 54.840 -0.038 0.000 0.763 121 L CB -0.531 41.532 42.059 0.007 0.000 0.908 121 L HN 0.207 nan 8.230 nan 0.000 0.437 122 F N 0.888 120.725 119.950 -0.188 0.000 2.102 122 F HA -0.196 4.331 4.527 0.000 0.000 0.298 122 F C 2.152 177.774 175.800 -0.296 0.000 1.105 122 F CA 1.495 59.360 58.000 -0.226 0.000 1.239 122 F CB -0.308 38.547 39.000 -0.242 0.000 0.991 122 F HN -0.146 nan 8.300 nan 0.000 0.474 123 L N 0.350 121.230 121.223 -0.571 0.000 2.131 123 L HA -0.185 4.154 4.340 0.000 0.000 0.210 123 L C 2.740 179.323 176.870 -0.479 0.000 1.092 123 L CA 1.010 55.453 54.840 -0.661 0.000 0.759 123 L CB -1.259 40.477 42.059 -0.539 0.000 0.903 123 L HN 0.314 nan 8.230 nan 0.000 0.435 124 A N -0.857 121.755 122.820 -0.347 0.000 2.131 124 A HA -0.196 4.124 4.320 0.000 0.000 0.220 124 A C 1.568 178.984 177.584 -0.279 0.000 1.158 124 A CA 1.556 53.434 52.037 -0.266 0.000 0.665 124 A CB -0.305 18.586 19.000 -0.182 0.000 0.795 124 A HN 0.366 nan 8.150 nan 0.000 0.460 125 D N -0.293 119.896 120.400 -0.351 0.000 2.388 125 D HA 0.087 4.727 4.640 0.000 0.000 0.221 125 D C 0.567 176.649 176.300 -0.364 0.000 1.133 125 D CA 0.826 54.639 54.000 -0.312 0.000 0.831 125 D CB 0.318 40.958 40.800 -0.267 0.000 0.962 125 D HN 0.584 nan 8.370 nan 0.000 0.502 126 T N -3.333 110.971 114.554 -0.417 0.000 2.927 126 T HA 0.403 4.753 4.350 0.000 0.000 0.286 126 T C -2.297 172.248 174.700 -0.258 0.000 1.040 126 T CA -1.795 60.084 62.100 -0.369 0.000 1.010 126 T CB 2.233 70.816 68.868 -0.475 0.000 1.177 126 T HN -0.388 nan 8.240 nan 0.000 0.546 127 P HA 0.090 nan 4.420 nan 0.000 0.231 127 P C 1.045 178.256 177.300 -0.149 0.000 1.158 127 P CA 0.123 63.132 63.100 -0.152 0.000 0.763 127 P CB -0.016 31.615 31.700 -0.116 0.000 0.805 128 L N -1.725 119.393 121.223 -0.175 0.000 2.554 128 L HA 0.146 4.486 4.340 0.000 0.000 0.226 128 L C 0.898 177.658 176.870 -0.183 0.000 1.137 128 L CA 0.706 55.457 54.840 -0.147 0.000 0.863 128 L CB -0.725 41.244 42.059 -0.150 0.000 0.985 128 L HN -0.167 nan 8.230 nan 0.000 0.451 129 S N -0.755 114.800 115.700 -0.242 0.000 2.616 129 S HA 0.814 5.284 4.470 0.000 0.000 0.277 129 S C -0.199 174.166 174.600 -0.391 0.000 1.234 129 S CA 0.004 58.012 58.200 -0.320 0.000 1.028 129 S CB 1.065 64.087 63.200 -0.296 0.000 0.988 129 S HN 0.408 nan 8.310 nan 0.000 0.522 130 A N 2.655 125.085 122.820 -0.650 0.000 2.493 130 A HA 0.885 5.205 4.320 0.000 0.000 0.300 130 A C -1.399 175.711 177.584 -0.791 0.000 1.152 130 A CA -1.067 50.560 52.037 -0.684 0.000 0.643 130 A CB 1.126 19.700 19.000 -0.710 0.000 1.316 130 A HN 1.032 nan 8.150 nan 0.000 0.469 131 R N -0.477 119.755 120.500 -0.447 0.000 2.680 131 R HA 0.772 5.112 4.340 0.000 0.000 0.269 131 R C -1.640 174.703 176.300 0.072 0.000 1.026 131 R CA -0.378 55.624 56.100 -0.165 0.000 0.889 131 R CB 1.778 32.019 30.300 -0.099 0.000 1.241 131 R HN 0.825 nan 8.270 nan 0.000 0.463 132 D N -0.099 120.429 120.400 0.213 0.000 2.895 132 D HA 0.203 4.843 4.640 0.000 0.000 0.320 132 D C 0.222 176.615 176.300 0.154 0.000 1.249 132 D CA -1.014 53.105 54.000 0.199 0.000 0.997 132 D CB 0.608 41.575 40.800 0.279 0.000 1.430 132 D HN 0.557 nan 8.370 nan 0.000 0.558 133 R N -0.954 119.610 120.500 0.106 0.000 2.096 133 R HA -0.176 4.164 4.340 0.000 0.000 0.235 133 R C 1.846 178.182 176.300 0.060 0.000 1.127 133 R CA 1.807 57.945 56.100 0.062 0.000 0.968 133 R CB -0.157 30.161 30.300 0.030 0.000 0.861 133 R HN 0.453 nan 8.270 nan 0.000 0.440 134 Q N -0.287 119.550 119.800 0.062 0.000 2.224 134 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 134 Q C 0.285 176.352 176.000 0.113 0.000 0.970 134 Q CA 1.347 57.135 55.803 -0.026 0.000 0.865 134 Q CB 0.282 28.812 28.738 -0.347 0.000 0.922 134 Q HN 0.498 nan 8.270 nan 0.000 0.445 135 G N -0.779 108.176 108.800 0.258 0.000 2.315 135 G HA2 -0.108 3.852 3.960 0.000 0.000 0.296 135 G HA3 -0.108 3.852 3.960 0.000 0.000 0.296 135 G C -1.416 173.666 174.900 0.304 0.000 1.289 135 G CA -0.508 44.741 45.100 0.248 0.000 0.996 135 G HN 0.357 nan 8.290 nan 0.000 0.487 136 I N 1.106 121.768 120.570 0.152 0.000 2.575 136 I HA 0.675 4.845 4.170 0.000 0.000 0.285 136 I C 0.136 176.250 176.117 -0.004 0.000 1.085 136 I CA -0.761 60.535 61.300 -0.007 0.000 1.403 136 I CB 0.604 38.565 38.000 -0.065 0.000 1.409 136 I HN 0.875 nan 8.210 nan 0.000 0.557 137 Y N 5.526 125.681 120.300 -0.241 0.000 2.655 137 Y HA 0.728 5.278 4.550 -0.000 0.000 0.336 137 Y C -1.514 174.213 175.900 -0.288 0.000 1.154 137 Y CA -1.307 56.543 58.100 -0.416 0.000 1.055 137 Y CB 0.819 38.649 38.460 -1.049 0.000 1.295 137 Y HN 0.359 nan 8.280 nan 0.000 0.465 138 V N -1.344 118.567 119.914 -0.006 0.000 2.709 138 V HA 0.663 4.783 4.120 0.000 0.000 0.308 138 V C -0.677 175.456 176.094 0.065 0.000 1.062 138 V CA -0.770 61.501 62.300 -0.049 0.000 0.901 138 V CB 1.319 33.062 31.823 -0.133 0.000 1.003 138 V HN 0.911 nan 8.190 nan 0.000 0.425 139 T N 4.199 118.793 114.554 0.066 0.000 2.794 139 T HA 0.612 4.962 4.350 0.000 0.000 0.304 139 T C -0.403 174.319 174.700 0.037 0.000 0.973 139 T CA -0.017 62.126 62.100 0.071 0.000 0.972 139 T CB 0.624 69.542 68.868 0.083 0.000 0.952 139 T HN 1.089 nan 8.240 nan 0.000 0.509 140 V N 3.455 123.402 119.914 0.055 0.000 3.077 140 V HA 0.710 4.830 4.120 0.000 0.000 0.299 140 V C -0.525 175.643 176.094 0.122 0.000 1.276 140 V CA -0.787 61.562 62.300 0.080 0.000 0.993 140 V CB 2.635 34.502 31.823 0.073 0.000 1.076 140 V HN 0.882 nan 8.190 nan 0.000 0.434 141 S N 3.560 119.343 115.700 0.138 0.000 2.687 141 S HA 0.474 4.944 4.470 0.000 0.000 0.283 141 S C 0.936 175.690 174.600 0.256 0.000 1.170 141 S CA -0.121 58.177 58.200 0.165 0.000 1.008 141 S CB 1.019 64.276 63.200 0.095 0.000 1.026 141 S HN 0.867 nan 8.310 nan 0.000 0.541 142 H N -0.069 119.038 119.070 0.062 0.000 2.387 142 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 142 H C 1.960 177.328 175.328 0.067 0.000 1.090 142 H CA 1.607 57.695 56.048 0.065 0.000 1.332 142 H CB 0.061 29.850 29.762 0.045 0.000 1.386 142 H HN 0.763 nan 8.280 nan 0.000 0.516 143 E N 1.476 121.787 120.200 0.185 0.000 2.051 143 E HA -0.163 4.187 4.350 0.000 0.000 0.192 143 E C 1.951 178.615 176.600 0.107 0.000 0.991 143 E CA 1.359 57.826 56.400 0.112 0.000 0.799 143 E CB 0.018 29.761 29.700 0.072 0.000 0.748 143 E HN 0.494 nan 8.360 nan 0.000 0.449 144 E N -0.199 120.079 120.200 0.131 0.000 2.153 144 E HA -0.161 4.189 4.350 0.000 0.000 0.194 144 E C 2.189 178.909 176.600 0.200 0.000 0.988 144 E CA 1.130 57.622 56.400 0.153 0.000 0.811 144 E CB -0.157 29.651 29.700 0.180 0.000 0.746 144 E HN 0.385 nan 8.360 nan 0.000 0.466 145 I N 0.970 121.679 120.570 0.231 0.000 2.252 145 I HA -0.239 3.931 4.170 0.000 0.000 0.245 145 I C 2.553 178.708 176.117 0.064 0.000 1.102 145 I CA 0.820 62.266 61.300 0.243 0.000 1.385 145 I CB -0.301 37.833 38.000 0.224 0.000 1.064 145 I HN 0.086 nan 8.210 nan 0.000 0.414 146 A N 0.666 123.525 122.820 0.065 0.000 1.902 146 A HA -0.245 4.075 4.320 0.000 0.000 0.217 146 A C 1.870 179.448 177.584 -0.009 0.000 1.181 146 A CA 2.075 54.126 52.037 0.023 0.000 0.623 146 A CB -0.620 18.403 19.000 0.039 0.000 0.818 146 A HN 0.357 nan 8.150 nan 0.000 0.443 147 D N -0.109 120.293 120.400 0.003 0.000 2.263 147 D HA 0.006 4.646 4.640 0.000 0.000 0.208 147 D C 1.465 177.747 176.300 -0.030 0.000 0.971 147 D CA 1.393 55.388 54.000 -0.009 0.000 0.867 147 D CB -0.148 40.657 40.800 0.007 0.000 0.929 147 D HN 0.469 nan 8.370 nan 0.000 0.492 148 A N -0.175 122.574 122.820 -0.118 0.000 2.535 148 A HA 0.235 4.555 4.320 0.000 0.000 0.273 148 A C 1.178 178.680 177.584 -0.137 0.000 1.267 148 A CA 0.184 52.126 52.037 -0.158 0.000 0.940 148 A CB 0.122 18.702 19.000 -0.700 0.000 1.101 148 A HN 0.159 nan 8.150 nan 0.000 0.521 149 T N -4.819 109.663 114.554 -0.120 0.000 3.209 149 T HA 0.489 4.839 4.350 0.000 0.000 0.295 149 T C 0.631 175.237 174.700 -0.155 0.000 0.977 149 T CA 0.805 62.833 62.100 -0.121 0.000 0.922 149 T CB -0.208 68.635 68.868 -0.041 0.000 1.152 149 T HN 1.751 nan 8.240 nan 0.000 0.527 150 A N 0.853 123.591 122.820 -0.137 0.000 2.610 150 A HA 0.108 4.428 4.320 0.000 0.000 0.299 150 A C 0.740 178.274 177.584 -0.082 0.000 1.487 150 A CA 0.739 52.705 52.037 -0.120 0.000 0.743 150 A CB -2.331 16.570 19.000 -0.165 0.000 1.070 150 A HN 1.890 nan 8.150 nan 0.000 0.439 151 S N -1.140 114.527 115.700 -0.054 0.000 2.819 151 S HA 0.897 5.367 4.470 0.000 0.000 0.299 151 S C -0.134 174.458 174.600 -0.014 0.000 1.192 151 S CA -0.412 57.768 58.200 -0.033 0.000 0.847 151 S CB 1.415 64.598 63.200 -0.028 0.000 1.224 151 S HN 1.806 nan 8.310 nan 0.000 0.537 152 I N -1.530 119.039 120.570 -0.002 0.000 2.750 152 I HA 0.611 4.781 4.170 0.000 0.000 0.308 152 I C 1.517 177.651 176.117 0.028 0.000 1.016 152 I CA -1.212 60.095 61.300 0.011 0.000 1.098 152 I CB 1.519 39.525 38.000 0.009 0.000 1.279 152 I HN 0.715 nan 8.210 nan 0.000 0.454 153 R N 2.199 122.724 120.500 0.043 0.000 2.113 153 R HA -0.202 4.138 4.340 0.000 0.000 0.244 153 R C 1.574 177.921 176.300 0.079 0.000 1.142 153 R CA 2.472 58.617 56.100 0.075 0.000 0.953 153 R CB -0.277 30.069 30.300 0.077 0.000 0.860 153 R HN 0.845 nan 8.270 nan 0.000 0.438 154 E N 0.030 120.263 120.200 0.055 0.000 2.070 154 E HA -0.131 4.219 4.350 0.000 0.000 0.197 154 E C 2.091 178.716 176.600 0.041 0.000 1.004 154 E CA 1.989 58.418 56.400 0.049 0.000 0.805 154 E CB -0.300 29.418 29.700 0.031 0.000 0.744 154 E HN 0.261 nan 8.360 nan 0.000 0.451 155 S N -0.288 115.428 115.700 0.026 0.000 2.383 155 S HA -0.098 4.372 4.470 0.000 0.000 0.227 155 S C 2.115 176.721 174.600 0.009 0.000 1.026 155 S CA 0.905 59.114 58.200 0.014 0.000 0.981 155 S CB -0.200 63.002 63.200 0.004 0.000 0.818 155 S HN 0.049 nan 8.310 nan 0.000 0.472 156 V N 1.762 121.684 119.914 0.013 0.000 2.295 156 V HA -0.158 3.962 4.120 0.000 0.000 0.246 156 V C 2.437 178.496 176.094 -0.059 0.000 1.049 156 V CA 1.863 64.154 62.300 -0.016 0.000 1.024 156 V CB -0.934 30.887 31.823 -0.003 0.000 0.648 156 V HN 0.428 nan 8.190 nan 0.000 0.447 157 S N -0.399 115.307 115.700 0.010 0.000 2.370 157 S HA -0.252 4.218 4.470 0.000 0.000 0.226 157 S C 2.097 176.709 174.600 0.021 0.000 1.033 157 S CA 1.669 59.901 58.200 0.055 0.000 1.011 157 S CB -0.355 62.981 63.200 0.226 0.000 0.852 157 S HN 0.478 nan 8.310 nan 0.000 0.457 158 K N 1.578 121.991 120.400 0.023 0.000 2.026 158 K HA -0.054 4.266 4.320 0.000 0.000 0.208 158 K C 2.010 178.611 176.600 0.001 0.000 1.048 158 K CA 1.332 57.628 56.287 0.015 0.000 0.929 158 K CB -0.724 31.784 32.500 0.014 0.000 0.713 158 K HN 0.284 nan 8.250 nan 0.000 0.439 159 V N 2.063 121.971 119.914 -0.010 0.000 2.343 159 V HA -0.239 3.881 4.120 0.000 0.000 0.247 159 V C 2.563 178.645 176.094 -0.021 0.000 1.051 159 V CA 1.473 63.766 62.300 -0.012 0.000 1.036 159 V CB -0.360 31.456 31.823 -0.011 0.000 0.654 159 V HN 0.256 nan 8.190 nan 0.000 0.451 160 L N 0.050 121.241 121.223 -0.054 0.000 2.083 160 L HA -0.168 4.172 4.340 0.000 0.000 0.209 160 L C 2.706 179.565 176.870 -0.017 0.000 1.083 160 L CA 1.519 56.319 54.840 -0.066 0.000 0.752 160 L CB -0.790 41.154 42.059 -0.192 0.000 0.899 160 L HN 0.378 nan 8.230 nan 0.000 0.433 161 A N -0.243 122.577 122.820 -0.001 0.000 1.930 161 A HA -0.208 4.112 4.320 0.000 0.000 0.217 161 A C 1.907 179.498 177.584 0.011 0.000 1.175 161 A CA 1.804 53.851 52.037 0.017 0.000 0.627 161 A CB -0.394 18.620 19.000 0.024 0.000 0.815 161 A HN 0.339 nan 8.150 nan 0.000 0.443 162 D N 0.207 120.611 120.400 0.007 0.000 2.097 162 D HA -0.097 4.543 4.640 0.000 0.000 0.197 162 D C 1.957 178.262 176.300 0.009 0.000 0.984 162 D CA 1.033 55.037 54.000 0.007 0.000 0.826 162 D CB -0.371 40.433 40.800 0.006 0.000 0.973 162 D HN 0.445 nan 8.370 nan 0.000 0.460 163 L N 0.395 121.623 121.223 0.009 0.000 2.131 163 L HA -0.114 4.226 4.340 0.000 0.000 0.210 163 L C 2.611 179.492 176.870 0.018 0.000 1.092 163 L CA 0.942 55.790 54.840 0.014 0.000 0.759 163 L CB -0.224 41.843 42.059 0.014 0.000 0.903 163 L HN -0.041 nan 8.230 nan 0.000 0.435 164 R N -0.281 120.230 120.500 0.018 0.000 2.066 164 R HA -0.141 4.199 4.340 0.000 0.000 0.232 164 R C 2.445 178.754 176.300 0.015 0.000 1.131 164 R CA 1.148 57.261 56.100 0.021 0.000 0.955 164 R CB -0.262 30.052 30.300 0.024 0.000 0.851 164 R HN 0.258 nan 8.270 nan 0.000 0.432 165 R N 1.229 121.736 120.500 0.012 0.000 2.120 165 R HA -0.146 4.194 4.340 0.000 0.000 0.234 165 R C 1.315 177.620 176.300 0.009 0.000 1.123 165 R CA 1.570 57.675 56.100 0.009 0.000 0.975 165 R CB 0.092 30.396 30.300 0.008 0.000 0.866 165 R HN 0.287 nan 8.270 nan 0.000 0.446 166 E N -1.510 118.696 120.200 0.010 0.000 2.435 166 E HA 0.056 4.406 4.350 0.000 0.000 0.195 166 E C 0.734 177.342 176.600 0.012 0.000 1.029 166 E CA 0.452 56.858 56.400 0.010 0.000 0.865 166 E CB 0.530 30.237 29.700 0.011 0.000 0.833 166 E HN 0.622 nan 8.360 nan 0.000 0.510 167 G N 0.773 109.582 108.800 0.014 0.000 2.157 167 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 167 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 167 G C 0.741 175.655 174.900 0.024 0.000 0.979 167 G CA 0.198 45.307 45.100 0.016 0.000 0.650 167 G HN 0.156 nan 8.290 nan 0.000 0.529 168 L N 0.302 121.541 121.223 0.026 0.000 2.179 168 L HA 0.435 4.775 4.340 0.000 0.000 0.208 168 L C 1.757 178.655 176.870 0.046 0.000 1.096 168 L CA 1.970 56.829 54.840 0.032 0.000 0.779 168 L CB -0.150 41.926 42.059 0.028 0.000 0.922 168 L HN 0.725 nan 8.230 nan 0.000 0.443 169 I N -4.809 115.791 120.570 0.051 0.000 3.264 169 I HA 0.866 5.036 4.170 0.000 0.000 0.315 169 I C -0.943 175.223 176.117 0.080 0.000 1.154 169 I CA -1.099 60.248 61.300 0.078 0.000 0.962 169 I CB 2.161 40.202 38.000 0.069 0.000 1.265 169 I HN -0.252 nan 8.210 nan 0.000 0.463 170 A N 1.163 124.060 122.820 0.128 0.000 2.587 170 A HA 0.879 5.199 4.320 0.000 0.000 0.293 170 A C -0.696 176.998 177.584 0.184 0.000 1.087 170 A CA -0.262 51.838 52.037 0.106 0.000 0.692 170 A CB 1.712 20.737 19.000 0.042 0.000 1.291 170 A HN 0.973 nan 8.150 nan 0.000 0.407 171 T N -1.503 113.130 114.554 0.132 0.000 2.900 171 T HA 0.958 5.308 4.350 0.000 0.000 0.295 171 T C -0.509 174.245 174.700 0.090 0.000 1.044 171 T CA -0.176 62.016 62.100 0.154 0.000 0.995 171 T CB 1.664 70.605 68.868 0.122 0.000 1.072 171 T HN 2.485 nan 8.240 nan 0.000 0.473 172 A N 1.056 123.937 122.820 0.103 0.000 2.585 172 A HA 0.547 4.867 4.320 0.000 0.000 0.299 172 A C -1.039 176.557 177.584 0.021 0.000 1.047 172 A CA -1.072 50.921 52.037 -0.073 0.000 0.723 172 A CB -0.143 18.828 19.000 -0.048 0.000 1.275 172 A HN 1.439 nan 8.150 nan 0.000 0.408 173 Y N 1.010 121.311 120.300 0.002 0.000 3.168 173 Y HA -0.263 4.287 4.550 0.000 0.000 0.207 173 Y C 1.143 177.021 175.900 -0.037 0.000 1.280 173 Y CA 1.409 59.494 58.100 -0.025 0.000 1.235 173 Y CB -2.016 36.417 38.460 -0.045 0.000 1.370 173 Y HN 0.992 nan 8.280 nan 0.000 0.537 174 R N -2.543 117.987 120.500 0.050 0.000 3.875 174 R HA -0.238 4.102 4.340 0.000 0.000 0.321 174 R C 0.112 176.438 176.300 0.043 0.000 1.196 174 R CA 1.534 57.659 56.100 0.043 0.000 0.868 174 R CB -1.087 29.240 30.300 0.044 0.000 1.333 174 R HN 0.586 nan 8.270 nan 0.000 0.522 175 R N -0.210 120.305 120.500 0.024 0.000 2.873 175 R HA 0.670 5.010 4.340 0.000 0.000 0.264 175 R C -0.574 175.731 176.300 0.009 0.000 1.026 175 R CA -0.946 55.123 56.100 -0.051 0.000 1.002 175 R CB 2.083 32.161 30.300 -0.369 0.000 1.174 175 R HN -0.130 nan 8.270 nan 0.000 0.488 176 V N 2.512 122.416 119.914 -0.016 0.000 2.409 176 V HA 0.275 4.395 4.120 0.000 0.000 0.290 176 V C -1.197 174.904 176.094 0.012 0.000 1.017 176 V CA -0.799 61.532 62.300 0.051 0.000 0.841 176 V CB 0.906 32.758 31.823 0.047 0.000 1.003 176 V HN 0.584 nan 8.190 nan 0.000 0.426 177 Y N 4.709 125.066 120.300 0.095 0.000 2.316 177 Y HA 0.452 5.002 4.550 -0.000 0.000 0.331 177 Y C 0.537 176.479 175.900 0.071 0.000 1.083 177 Y CA -0.457 57.713 58.100 0.117 0.000 1.206 177 Y CB 1.156 39.671 38.460 0.091 0.000 1.195 177 Y HN 0.457 nan 8.280 nan 0.000 0.497 178 L N 6.090 127.415 121.223 0.170 0.000 2.315 178 L HA 0.206 4.546 4.340 0.000 0.000 0.278 178 L C 0.687 177.622 176.870 0.109 0.000 1.088 178 L CA -0.037 54.862 54.840 0.098 0.000 0.899 178 L CB 0.258 42.339 42.059 0.037 0.000 1.277 178 L HN 0.792 nan 8.230 nan 0.000 0.431 179 L N 0.757 122.043 121.223 0.105 0.000 2.179 179 L HA 0.061 4.401 4.340 0.000 0.000 0.208 179 L C 0.678 177.578 176.870 0.050 0.000 1.096 179 L CA 0.970 55.858 54.840 0.080 0.000 0.779 179 L CB -0.021 42.077 42.059 0.064 0.000 0.922 179 L HN 0.590 nan 8.230 nan 0.000 0.443 180 D N -0.013 120.412 120.400 0.041 0.000 2.432 180 D HA 0.206 4.846 4.640 0.000 0.000 0.265 180 D C 0.968 177.283 176.300 0.024 0.000 1.160 180 D CA -0.146 53.871 54.000 0.028 0.000 0.911 180 D CB 1.144 41.958 40.800 0.024 0.000 1.052 180 D HN 0.002 nan 8.370 nan 0.000 0.508 181 L N 1.818 123.053 121.223 0.020 0.000 2.042 181 L HA -0.180 4.160 4.340 0.000 0.000 0.210 181 L C 2.472 179.350 176.870 0.012 0.000 1.076 181 L CA 1.512 56.359 54.840 0.013 0.000 0.749 181 L CB -0.284 41.778 42.059 0.006 0.000 0.893 181 L HN 0.361 nan 8.230 nan 0.000 0.432 182 A N -0.043 122.784 122.820 0.012 0.000 1.902 182 A HA -0.181 4.139 4.320 0.000 0.000 0.217 182 A C 2.526 180.118 177.584 0.013 0.000 1.181 182 A CA 1.815 53.858 52.037 0.011 0.000 0.623 182 A CB -0.710 18.296 19.000 0.010 0.000 0.818 182 A HN 0.416 nan 8.150 nan 0.000 0.443 183 A N -0.378 122.451 122.820 0.015 0.000 1.898 183 A HA -0.009 4.311 4.320 0.000 0.000 0.216 183 A C 2.165 179.761 177.584 0.020 0.000 1.181 183 A CA 1.435 53.482 52.037 0.016 0.000 0.620 183 A CB -0.586 18.424 19.000 0.017 0.000 0.819 183 A HN 0.467 nan 8.150 nan 0.000 0.442 184 L N -0.756 120.480 121.223 0.022 0.000 2.083 184 L HA -0.207 4.133 4.340 0.000 0.000 0.209 184 L C 2.597 179.483 176.870 0.027 0.000 1.083 184 L CA 1.550 56.406 54.840 0.026 0.000 0.752 184 L CB -0.549 41.525 42.059 0.025 0.000 0.899 184 L HN 0.487 nan 8.230 nan 0.000 0.433 185 E N -0.117 120.096 120.200 0.021 0.000 2.051 185 E HA -0.212 4.138 4.350 0.000 0.000 0.192 185 E C 2.353 178.966 176.600 0.023 0.000 0.991 185 E CA 1.007 57.420 56.400 0.021 0.000 0.799 185 E CB -0.020 29.689 29.700 0.015 0.000 0.748 185 E HN 0.402 nan 8.360 nan 0.000 0.449 186 R N 0.676 121.187 120.500 0.019 0.000 2.096 186 R HA -0.126 4.214 4.340 0.000 0.000 0.235 186 R C 2.175 178.487 176.300 0.021 0.000 1.127 186 R CA 0.945 57.055 56.100 0.018 0.000 0.968 186 R CB -0.127 30.182 30.300 0.015 0.000 0.861 186 R HN 0.175 nan 8.270 nan 0.000 0.440 187 E N 0.631 120.846 120.200 0.024 0.000 2.072 187 E HA -0.126 4.224 4.350 0.000 0.000 0.191 187 E C 1.944 178.565 176.600 0.034 0.000 0.985 187 E CA 1.290 57.706 56.400 0.027 0.000 0.801 187 E CB -0.116 29.602 29.700 0.029 0.000 0.750 187 E HN 0.327 nan 8.360 nan 0.000 0.452 188 A N 0.124 122.970 122.820 0.042 0.000 2.014 188 A HA 0.132 4.452 4.320 0.000 0.000 0.218 188 A C 1.926 179.538 177.584 0.048 0.000 1.163 188 A CA 1.875 53.946 52.037 0.056 0.000 0.652 188 A CB -0.402 18.636 19.000 0.063 0.000 0.808 188 A HN 0.336 nan 8.150 nan 0.000 0.449 189 G N -1.274 107.547 108.800 0.034 0.000 5.155 189 G HA2 -0.284 3.676 3.960 0.000 0.000 0.239 189 G HA3 -0.284 3.676 3.960 0.000 0.000 0.239 189 G C 0.618 175.535 174.900 0.028 0.000 1.409 189 G CA 0.799 45.916 45.100 0.028 0.000 0.927 189 G HN 1.556 nan 8.290 nan 0.000 0.710 190 S N 0.336 116.058 115.700 0.036 0.000 2.526 190 S HA 0.799 5.269 4.470 0.000 0.000 0.293 190 S C 0.482 175.108 174.600 0.043 0.000 1.092 190 S CA 0.689 58.909 58.200 0.034 0.000 0.980 190 S CB 1.348 64.566 63.200 0.031 0.000 1.048 190 S HN 1.914 nan 8.310 nan 0.000 0.483 191 A N 3.047 125.890 122.820 0.037 0.000 2.364 191 A HA 0.611 4.931 4.320 0.000 0.000 0.258 191 A C -0.326 177.282 177.584 0.040 0.000 1.131 191 A CA -0.298 51.764 52.037 0.042 0.000 0.800 191 A CB -0.005 19.018 19.000 0.037 0.000 1.086 191 A HN 1.010 nan 8.150 nan 0.000 0.508 192 L N -0.857 120.392 121.223 0.043 0.000 2.431 192 L HA 0.597 4.937 4.340 0.000 0.000 0.266 192 L C -0.512 176.403 176.870 0.074 0.000 0.978 192 L CA -0.454 54.385 54.840 -0.002 0.000 0.822 192 L CB 1.631 43.604 42.059 -0.143 0.000 1.310 192 L HN 1.013 nan 8.230 nan 0.000 0.409 193 E N 0.000 120.225 120.200 0.042 0.000 2.725 193 E HA 0.000 4.350 4.350 0.000 0.000 0.291 193 E CA 0.000 56.470 56.400 0.117 0.000 0.976 193 E CB 0.000 29.840 29.700 0.233 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440