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 1s96_1_A DATA FIRST_RESID 3 DATA SEQUENCE QGTLYIVSAP SGAGKSSLIQ ALLKTQPLYD TQVSVSHTTR QPRPGEVHGE DATA SEQUENCE HYFFVNHDEF KEXISRDAFL EHAEVFGNYY GTSREAIEQV LATGVDVFLD DATA SEQUENCE IDWQGAQQIR QKXPHARSIF ILPPSKIELD RRLRGRGQDS EEVIAKRXAQ DATA SEQUENCE AVAEXSHYAE YDYLIVNDDF DTALTDLKTI IRAERLRXSR QKQRHDALIS DATA SEQUENCE KLLAD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 3 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 3 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 4 G N 1.409 110.198 108.800 -0.019 0.000 2.599 4 G HA2 0.458 4.418 3.960 0.000 0.000 0.264 4 G HA3 0.458 4.418 3.960 0.000 0.000 0.264 4 G C -0.560 174.307 174.900 -0.055 0.000 1.200 4 G CA 0.338 45.436 45.100 -0.004 0.000 0.896 4 G HN 0.034 nan 8.290 nan 0.000 0.536 5 T N 0.359 114.869 114.554 -0.074 0.000 2.823 5 T HA 0.366 4.716 4.350 0.000 0.000 0.279 5 T C -0.475 174.023 174.700 -0.338 0.000 0.998 5 T CA -0.329 61.627 62.100 -0.241 0.000 0.994 5 T CB 1.614 70.253 68.868 -0.383 0.000 0.960 5 T HN 0.368 nan 8.240 nan 0.000 0.448 6 L N 4.268 125.281 121.223 -0.350 0.000 2.281 6 L HA 0.446 4.786 4.340 0.000 0.000 0.285 6 L C -1.515 175.056 176.870 -0.500 0.000 1.074 6 L CA -0.356 54.307 54.840 -0.295 0.000 0.817 6 L CB -0.273 41.699 42.059 -0.145 0.000 1.168 6 L HN 0.584 nan 8.230 nan 0.000 0.434 7 Y N 5.807 125.904 120.300 -0.339 0.000 2.342 7 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 7 Y C 0.120 175.931 175.900 -0.150 0.000 0.965 7 Y CA -0.470 57.432 58.100 -0.330 0.000 1.159 7 Y CB 1.152 39.137 38.460 -0.793 0.000 1.157 7 Y HN 0.448 nan 8.280 nan 0.000 0.486 8 I N 4.838 125.475 120.570 0.111 0.000 2.325 8 I HA 0.295 4.466 4.170 0.000 0.000 0.291 8 I C -0.721 175.567 176.117 0.284 0.000 1.019 8 I CA -0.595 60.804 61.300 0.165 0.000 1.302 8 I CB 0.680 38.761 38.000 0.136 0.000 1.401 8 I HN 0.240 nan 8.210 nan 0.000 0.485 9 V N 5.606 125.676 119.914 0.260 0.000 2.487 9 V HA 0.494 4.614 4.120 0.000 0.000 0.298 9 V C -0.180 176.011 176.094 0.162 0.000 1.028 9 V CA -0.319 62.124 62.300 0.237 0.000 0.860 9 V CB 1.721 33.665 31.823 0.202 0.000 0.991 9 V HN 0.785 nan 8.190 nan 0.000 0.427 10 S N 2.245 117.980 115.700 0.058 0.000 2.627 10 S HA 1.011 5.481 4.470 0.000 0.000 0.283 10 S C -0.459 173.726 174.600 -0.692 0.000 1.127 10 S CA -0.260 57.864 58.200 -0.126 0.000 0.863 10 S CB 2.238 65.532 63.200 0.156 0.000 1.121 10 S HN 1.412 nan 8.310 nan 0.000 0.479 11 A N 1.679 124.117 122.820 -0.636 0.000 2.550 11 A HA 0.713 5.033 4.320 0.000 0.000 0.295 11 A C -3.308 174.117 177.584 -0.266 0.000 1.001 11 A CA -1.091 50.437 52.037 -0.849 0.000 0.660 11 A CB 0.264 18.972 19.000 -0.486 0.000 1.308 11 A HN 0.495 nan 8.150 nan 0.000 0.426 12 P HA 0.375 nan 4.420 nan 0.000 0.274 12 P C 0.000 177.305 177.300 0.007 0.000 1.256 12 P CA 0.032 63.163 63.100 0.053 0.000 0.795 12 P CB 0.637 32.398 31.700 0.103 0.000 1.038 13 S N -0.740 114.980 115.700 0.033 0.000 2.584 13 S HA 0.412 4.882 4.470 0.000 0.000 0.270 13 S C 1.406 176.018 174.600 0.021 0.000 1.346 13 S CA 0.787 58.999 58.200 0.021 0.000 1.018 13 S CB -0.094 63.124 63.200 0.030 0.000 0.899 13 S HN 0.948 nan 8.310 nan 0.000 0.542 14 G N 0.200 109.010 108.800 0.017 0.000 2.176 14 G HA2 -0.147 3.813 3.960 0.000 0.000 0.232 14 G HA3 -0.147 3.813 3.960 0.000 0.000 0.232 14 G C 0.456 175.366 174.900 0.016 0.000 0.986 14 G CA 0.157 45.269 45.100 0.020 0.000 0.643 14 G HN 1.141 nan 8.290 nan 0.000 0.522 15 A N 0.086 122.906 122.820 0.001 0.000 2.430 15 A HA 0.646 4.966 4.320 0.000 0.000 0.243 15 A C 2.262 179.849 177.584 0.005 0.000 1.254 15 A CA 1.504 53.534 52.037 -0.012 0.000 0.914 15 A CB -0.318 18.642 19.000 -0.066 0.000 0.998 15 A HN 2.312 nan 8.150 nan 0.000 0.515 16 G N 0.771 109.594 108.800 0.038 0.000 2.168 16 G HA2 -0.391 3.569 3.960 0.000 0.000 0.257 16 G HA3 -0.391 3.569 3.960 0.000 0.000 0.257 16 G C 1.032 175.977 174.900 0.075 0.000 0.997 16 G CA 1.119 46.280 45.100 0.101 0.000 0.708 16 G HN 0.698 nan 8.290 nan 0.000 0.520 17 K N 0.301 120.704 120.400 0.004 0.000 2.009 17 K HA -0.106 4.215 4.320 0.000 0.000 0.210 17 K C 2.599 179.205 176.600 0.008 0.000 1.049 17 K CA 2.063 58.338 56.287 -0.021 0.000 0.929 17 K CB -0.430 32.034 32.500 -0.060 0.000 0.714 17 K HN 0.324 nan 8.250 nan 0.000 0.440 18 S N 0.497 116.209 115.700 0.020 0.000 2.383 18 S HA -0.104 4.366 4.470 0.000 0.000 0.229 18 S C 1.984 176.606 174.600 0.036 0.000 1.030 18 S CA 1.583 59.796 58.200 0.021 0.000 1.002 18 S CB -0.190 63.020 63.200 0.018 0.000 0.829 18 S HN 0.391 nan 8.310 nan 0.000 0.467 19 S N 1.661 117.410 115.700 0.082 0.000 2.383 19 S HA 0.068 4.538 4.470 0.000 0.000 0.227 19 S C 1.794 176.525 174.600 0.219 0.000 1.026 19 S CA 0.745 59.028 58.200 0.138 0.000 0.981 19 S CB -0.373 62.926 63.200 0.166 0.000 0.818 19 S HN 0.345 nan 8.310 nan 0.000 0.472 20 L N 0.836 122.151 121.223 0.154 0.000 2.017 20 L HA -0.096 4.244 4.340 0.000 0.000 0.208 20 L C 2.242 179.059 176.870 -0.090 0.000 1.073 20 L CA 1.257 56.066 54.840 -0.051 0.000 0.745 20 L CB -0.515 41.440 42.059 -0.175 0.000 0.894 20 L HN 0.278 nan 8.230 nan 0.000 0.432 21 I N -0.915 119.609 120.570 -0.077 0.000 2.226 21 I HA -0.286 3.884 4.170 0.000 0.000 0.245 21 I C 2.707 178.744 176.117 -0.134 0.000 1.100 21 I CA 0.996 62.211 61.300 -0.141 0.000 1.374 21 I CB -0.268 37.694 38.000 -0.063 0.000 1.057 21 I HN 0.328 nan 8.210 nan 0.000 0.413 22 Q N 0.437 120.204 119.800 -0.056 0.000 2.084 22 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 22 Q C 2.466 178.436 176.000 -0.051 0.000 0.978 22 Q CA 1.874 57.647 55.803 -0.049 0.000 0.844 22 Q CB -0.535 28.193 28.738 -0.016 0.000 0.898 22 Q HN 0.581 nan 8.270 nan 0.000 0.426 23 A N 0.549 123.365 122.820 -0.007 0.000 1.933 23 A HA -0.155 4.165 4.320 0.000 0.000 0.218 23 A C 2.156 179.693 177.584 -0.079 0.000 1.175 23 A CA 1.135 53.177 52.037 0.008 0.000 0.628 23 A CB -0.605 18.473 19.000 0.131 0.000 0.814 23 A HN 0.316 nan 8.150 nan 0.000 0.444 24 L N -0.039 121.090 121.223 -0.157 0.000 2.012 24 L HA -0.135 4.205 4.340 0.000 0.000 0.210 24 L C 2.307 179.044 176.870 -0.222 0.000 1.073 24 L CA 1.772 56.464 54.840 -0.248 0.000 0.748 24 L CB -0.434 41.360 42.059 -0.441 0.000 0.891 24 L HN 0.435 nan 8.230 nan 0.000 0.431 25 L N -1.056 120.045 121.223 -0.203 0.000 2.265 25 L HA -0.201 4.139 4.340 0.000 0.000 0.215 25 L C 2.320 179.118 176.870 -0.120 0.000 1.117 25 L CA 0.991 55.735 54.840 -0.160 0.000 0.782 25 L CB -0.704 41.276 42.059 -0.132 0.000 0.914 25 L HN 0.243 nan 8.230 nan 0.000 0.441 26 K N -0.172 120.168 120.400 -0.099 0.000 2.365 26 K HA -0.043 4.277 4.320 0.000 0.000 0.199 26 K C 1.483 178.038 176.600 -0.076 0.000 1.045 26 K CA 1.508 57.751 56.287 -0.074 0.000 0.962 26 K CB 0.051 32.521 32.500 -0.050 0.000 0.759 26 K HN 0.436 nan 8.250 nan 0.000 0.469 27 T N -2.492 112.008 114.554 -0.091 0.000 3.145 27 T HA 0.184 4.535 4.350 0.000 0.000 0.281 27 T C 0.117 174.758 174.700 -0.098 0.000 1.003 27 T CA -0.550 61.501 62.100 -0.082 0.000 0.901 27 T CB 0.342 69.170 68.868 -0.067 0.000 1.112 27 T HN -0.089 nan 8.240 nan 0.000 0.535 28 Q N 1.709 121.434 119.800 -0.125 0.000 2.356 28 Q HA 0.479 4.819 4.340 0.000 0.000 0.270 28 Q C -2.984 172.898 176.000 -0.197 0.000 1.058 28 Q CA -2.318 53.401 55.803 -0.140 0.000 0.802 28 Q CB 2.226 30.886 28.738 -0.129 0.000 1.303 28 Q HN 0.142 nan 8.270 nan 0.000 0.444 29 P HA 0.039 nan 4.420 nan 0.000 0.270 29 P C 0.327 177.370 177.300 -0.428 0.000 1.223 29 P CA -0.092 62.694 63.100 -0.524 0.000 0.785 29 P CB 0.713 31.685 31.700 -1.214 0.000 0.923 30 L N 0.552 121.564 121.223 -0.353 0.000 2.362 30 L HA -0.138 4.202 4.340 0.000 0.000 0.219 30 L C 1.657 178.471 176.870 -0.093 0.000 1.134 30 L CA 1.097 55.840 54.840 -0.161 0.000 0.807 30 L CB -0.755 41.250 42.059 -0.090 0.000 0.927 30 L HN 0.526 nan 8.230 nan 0.000 0.447 31 Y N -3.145 117.162 120.300 0.012 0.000 2.490 31 Y HA 0.149 4.699 4.550 0.000 0.000 0.281 31 Y C 1.329 177.243 175.900 0.024 0.000 1.174 31 Y CA -0.453 57.657 58.100 0.016 0.000 1.295 31 Y CB -0.709 37.756 38.460 0.009 0.000 1.062 31 Y HN 0.054 nan 8.280 nan 0.000 0.522 32 D N -0.291 120.133 120.400 0.040 0.000 2.597 32 D HA 0.144 4.784 4.640 0.000 0.000 0.261 32 D C -0.055 176.304 176.300 0.099 0.000 1.023 32 D CA 0.993 55.056 54.000 0.105 0.000 0.927 32 D CB 0.487 41.320 40.800 0.056 0.000 1.168 32 D HN 0.161 nan 8.370 nan 0.000 0.491 33 T N 0.782 115.364 114.554 0.047 0.000 2.921 33 T HA 0.571 4.921 4.350 0.000 0.000 0.297 33 T C -0.695 174.046 174.700 0.067 0.000 1.013 33 T CA -0.649 61.517 62.100 0.109 0.000 0.990 33 T CB 2.826 71.713 68.868 0.031 0.000 1.023 33 T HN -0.199 nan 8.240 nan 0.000 0.447 34 Q N 0.917 120.807 119.800 0.150 0.000 2.501 34 Q HA 0.722 5.062 4.340 0.000 0.000 0.288 34 Q C -0.738 175.354 176.000 0.153 0.000 1.051 34 Q CA -1.177 54.678 55.803 0.087 0.000 0.788 34 Q CB 2.683 31.456 28.738 0.058 0.000 1.469 34 Q HN 0.636 nan 8.270 nan 0.000 0.416 35 V N -1.056 118.901 119.914 0.070 0.000 2.863 35 V HA 0.656 4.776 4.120 0.000 0.000 0.307 35 V C 0.150 176.276 176.094 0.053 0.000 1.061 35 V CA -0.767 61.589 62.300 0.093 0.000 1.024 35 V CB 1.344 33.176 31.823 0.014 0.000 1.049 35 V HN 0.854 nan 8.190 nan 0.000 0.471 36 S N 1.686 117.427 115.700 0.069 0.000 2.603 36 S HA 0.636 5.106 4.470 0.000 0.000 0.268 36 S C -0.242 174.355 174.600 -0.005 0.000 1.317 36 S CA -0.675 57.563 58.200 0.063 0.000 1.012 36 S CB 1.281 64.540 63.200 0.097 0.000 0.926 36 S HN 0.951 nan 8.310 nan 0.000 0.539 37 V N 2.119 122.033 119.914 -0.001 0.000 2.384 37 V HA 0.393 4.513 4.120 0.000 0.000 0.287 37 V C 0.132 176.256 176.094 0.050 0.000 1.020 37 V CA -0.664 61.543 62.300 -0.155 0.000 0.850 37 V CB 1.159 32.728 31.823 -0.423 0.000 0.987 37 V HN 0.980 nan 8.190 nan 0.000 0.436 38 S N 2.982 118.701 115.700 0.032 0.000 2.584 38 S HA 0.469 4.939 4.470 0.000 0.000 0.273 38 S C -0.280 174.576 174.600 0.427 0.000 1.311 38 S CA -0.406 57.980 58.200 0.310 0.000 1.034 38 S CB 0.493 63.914 63.200 0.368 0.000 0.939 38 S HN 0.768 nan 8.310 nan 0.000 0.513 39 H N 0.762 120.104 119.070 0.453 0.000 2.551 39 H HA 0.587 5.143 4.556 0.000 0.000 0.358 39 H C 0.533 176.099 175.328 0.397 0.000 1.151 39 H CA 0.576 56.886 56.048 0.436 0.000 1.374 39 H CB 1.118 31.126 29.762 0.411 0.000 1.473 39 H HN 0.517 nan 8.280 nan 0.000 0.574 40 T N -0.187 114.558 114.554 0.318 0.000 2.886 40 T HA 0.186 4.536 4.350 0.000 0.000 0.330 40 T C 0.722 175.403 174.700 -0.032 0.000 1.488 40 T CA -0.127 61.923 62.100 -0.084 0.000 1.054 40 T CB 0.697 69.214 68.868 -0.586 0.000 1.348 40 T HN 0.755 nan 8.240 nan 0.000 0.489 41 T N 0.509 114.912 114.554 -0.252 0.000 3.044 41 T HA 0.221 4.571 4.350 0.000 0.000 0.250 41 T C 1.011 175.654 174.700 -0.095 0.000 1.081 41 T CA -0.082 61.907 62.100 -0.185 0.000 1.040 41 T CB -0.127 68.355 68.868 -0.643 0.000 0.962 41 T HN 0.746 nan 8.240 nan 0.000 0.506 42 R N 1.551 121.932 120.500 -0.198 0.000 2.873 42 R HA 0.044 4.385 4.340 0.000 0.000 0.267 42 R C -0.307 176.043 176.300 0.082 0.000 1.009 42 R CA 0.066 56.127 56.100 -0.065 0.000 1.152 42 R CB 0.231 30.448 30.300 -0.137 0.000 1.047 42 R HN 0.130 nan 8.270 nan 0.000 0.470 43 Q N 2.409 122.228 119.800 0.031 0.000 2.267 43 Q HA 0.294 4.634 4.340 0.000 0.000 0.255 43 Q C -2.121 173.747 176.000 -0.221 0.000 0.923 43 Q CA -2.137 53.620 55.803 -0.077 0.000 0.925 43 Q CB 1.372 30.072 28.738 -0.063 0.000 1.195 43 Q HN 0.588 nan 8.270 nan 0.000 0.417 44 P HA -0.055 nan 4.420 nan 0.000 0.266 44 P C -0.194 176.920 177.300 -0.310 0.000 1.180 44 P CA 0.668 63.152 63.100 -1.027 0.000 0.765 44 P CB 0.680 31.697 31.700 -1.139 0.000 0.806 45 R N 2.889 123.324 120.500 -0.108 0.000 3.055 45 R HA 0.491 4.831 4.340 0.000 0.000 0.231 45 R C -2.164 174.103 176.300 -0.055 0.000 1.443 45 R CA -1.955 54.122 56.100 -0.039 0.000 1.063 45 R CB -0.007 30.321 30.300 0.046 0.000 1.514 45 R HN 0.362 nan 8.270 nan 0.000 0.510 46 P HA -0.013 nan 4.420 nan 0.000 0.264 46 P C 0.284 177.551 177.300 -0.055 0.000 1.229 46 P CA 0.878 63.954 63.100 -0.040 0.000 0.780 46 P CB 0.583 32.270 31.700 -0.021 0.000 0.808 47 G N 3.193 111.945 108.800 -0.081 0.000 2.308 47 G HA2 -0.197 3.763 3.960 0.000 0.000 0.221 47 G HA3 -0.197 3.763 3.960 0.000 0.000 0.221 47 G C 0.026 174.748 174.900 -0.298 0.000 1.032 47 G CA -0.406 44.623 45.100 -0.118 0.000 0.623 47 G HN 0.563 nan 8.290 nan 0.000 0.506 48 E N 0.710 120.701 120.200 -0.348 0.000 2.414 48 E HA 0.393 4.743 4.350 0.000 0.000 0.263 48 E C -0.132 176.407 176.600 -0.102 0.000 1.000 48 E CA 0.310 56.390 56.400 -0.534 0.000 0.914 48 E CB 1.668 31.410 29.700 0.072 0.000 0.948 48 E HN 0.281 nan 8.360 nan 0.000 0.444 49 V N 2.791 122.800 119.914 0.159 0.000 2.540 49 V HA 0.089 4.209 4.120 0.000 0.000 0.302 49 V C -0.025 176.340 176.094 0.453 0.000 1.035 49 V CA -0.967 61.526 62.300 0.322 0.000 0.873 49 V CB 1.262 33.255 31.823 0.284 0.000 0.992 49 V HN 0.691 nan 8.190 nan 0.000 0.428 50 H N 3.174 122.447 119.070 0.338 0.000 3.044 50 H HA 0.273 4.829 4.556 0.000 0.000 0.356 50 H C 1.447 176.816 175.328 0.068 0.000 1.134 50 H CA 2.007 58.243 56.048 0.314 0.000 1.387 50 H CB 0.601 30.528 29.762 0.275 0.000 1.325 50 H HN 1.116 nan 8.280 nan 0.000 0.609 51 G N 2.764 111.173 108.800 -0.652 0.000 2.205 51 G HA2 -0.342 3.619 3.960 0.000 0.000 0.269 51 G HA3 -0.342 3.619 3.960 0.000 0.000 0.269 51 G C 0.897 175.455 174.900 -0.569 0.000 0.977 51 G CA 1.057 45.694 45.100 -0.771 0.000 0.652 51 G HN 0.700 nan 8.290 nan 0.000 0.539 52 E N -1.691 118.302 120.200 -0.344 0.000 2.629 52 E HA 0.143 4.493 4.350 0.000 0.000 0.197 52 E C 1.767 178.089 176.600 -0.463 0.000 0.955 52 E CA 0.454 56.654 56.400 -0.335 0.000 1.191 52 E CB 0.078 29.658 29.700 -0.200 0.000 1.175 52 E HN 0.528 nan 8.360 nan 0.000 0.501 53 H N -0.836 118.114 119.070 -0.200 0.000 2.448 53 H HA 0.177 4.733 4.556 0.000 0.000 0.292 53 H C -0.231 174.707 175.328 -0.650 0.000 1.035 53 H CA 0.915 56.807 56.048 -0.259 0.000 1.349 53 H CB 0.262 30.052 29.762 0.047 0.000 1.425 53 H HN 0.053 nan 8.280 nan 0.000 0.539 54 Y N -2.266 117.816 120.300 -0.363 0.000 2.702 54 Y HA 0.252 4.802 4.550 0.000 0.000 0.336 54 Y C -1.441 173.983 175.900 -0.794 0.000 1.203 54 Y CA -1.488 56.242 58.100 -0.618 0.000 1.072 54 Y CB 0.970 38.891 38.460 -0.897 0.000 1.327 54 Y HN -0.197 nan 8.280 nan 0.000 0.456 55 F N 2.469 122.183 119.950 -0.392 0.000 2.335 55 F HA 0.410 4.937 4.527 0.000 0.000 0.365 55 F C -0.572 175.114 175.800 -0.190 0.000 1.122 55 F CA -0.414 57.259 58.000 -0.545 0.000 1.151 55 F CB 0.140 38.534 39.000 -1.010 0.000 1.282 55 F HN 0.166 nan 8.300 nan 0.000 0.513 56 F N 3.701 123.932 119.950 0.469 0.000 2.467 56 F HA 0.459 4.986 4.527 0.000 0.000 0.362 56 F C 0.403 176.401 175.800 0.330 0.000 1.090 56 F CA -0.528 57.679 58.000 0.345 0.000 1.202 56 F CB 0.567 39.721 39.000 0.258 0.000 1.113 56 F HN 0.183 nan 8.300 nan 0.000 0.541 57 V N 0.342 120.514 119.914 0.430 0.000 3.181 57 V HA 0.677 4.797 4.120 0.000 0.000 0.308 57 V C -1.033 175.209 176.094 0.246 0.000 1.214 57 V CA -1.295 61.203 62.300 0.329 0.000 1.053 57 V CB 1.949 33.986 31.823 0.356 0.000 1.069 57 V HN 0.696 nan 8.190 nan 0.000 0.441 58 N N -1.201 117.619 118.700 0.200 0.000 2.485 58 N HA 0.419 5.159 4.740 0.000 0.000 0.280 58 N C 0.478 176.109 175.510 0.202 0.000 1.205 58 N CA -0.279 52.886 53.050 0.192 0.000 0.959 58 N CB 0.237 38.837 38.487 0.188 0.000 1.206 58 N HN 0.752 nan 8.380 nan 0.000 0.545 59 H N -0.941 118.232 119.070 0.170 0.000 2.431 59 H HA -0.115 4.442 4.556 0.000 0.000 0.297 59 H C 0.500 175.924 175.328 0.161 0.000 1.115 59 H CA 2.035 58.206 56.048 0.206 0.000 1.277 59 H CB -0.067 29.814 29.762 0.199 0.000 1.372 59 H HN 0.603 nan 8.280 nan 0.000 0.516 60 D N 0.431 120.973 120.400 0.236 0.000 2.149 60 D HA -0.107 4.533 4.640 0.000 0.000 0.201 60 D C 1.929 178.291 176.300 0.103 0.000 0.972 60 D CA 1.058 55.145 54.000 0.145 0.000 0.835 60 D CB -0.031 40.833 40.800 0.106 0.000 0.966 60 D HN 0.657 nan 8.370 nan 0.000 0.476 61 E N 0.429 120.697 120.200 0.114 0.000 2.028 61 E HA -0.160 4.190 4.350 0.000 0.000 0.191 61 E C 2.172 178.794 176.600 0.036 0.000 0.988 61 E CA 0.449 56.888 56.400 0.065 0.000 0.799 61 E CB -0.623 29.133 29.700 0.092 0.000 0.755 61 E HN 0.234 nan 8.360 nan 0.000 0.447 62 F N 2.477 122.399 119.950 -0.048 0.000 2.065 62 F HA -0.231 4.296 4.527 0.000 0.000 0.298 62 F C 2.332 177.987 175.800 -0.242 0.000 1.112 62 F CA 1.839 59.752 58.000 -0.145 0.000 1.212 62 F CB 0.060 38.859 39.000 -0.334 0.000 0.975 62 F HN -0.150 nan 8.300 nan 0.000 0.476 63 K N -0.212 120.198 120.400 0.016 0.000 2.097 63 K HA -0.179 4.141 4.320 0.000 0.000 0.206 63 K C 1.274 177.854 176.600 -0.033 0.000 1.049 63 K CA 0.862 57.127 56.287 -0.037 0.000 0.933 63 K CB -0.389 32.138 32.500 0.045 0.000 0.717 63 K HN 0.274 nan 8.250 nan 0.000 0.442 67 S N 2.044 117.713 115.700 -0.051 0.000 2.402 67 S HA -0.126 4.344 4.470 0.000 0.000 0.233 67 S C 1.769 176.337 174.600 -0.054 0.000 1.030 67 S CA 1.135 59.315 58.200 -0.033 0.000 1.003 67 S CB -0.440 62.743 63.200 -0.028 0.000 0.813 67 S HN 0.369 nan 8.310 nan 0.000 0.477 68 R N 0.950 121.390 120.500 -0.101 0.000 2.313 68 R HA 0.072 4.412 4.340 0.000 0.000 0.199 68 R C -0.061 176.161 176.300 -0.129 0.000 0.958 68 R CA 0.594 56.621 56.100 -0.121 0.000 1.047 68 R CB -0.478 29.721 30.300 -0.169 0.000 0.955 68 R HN 0.413 nan 8.270 nan 0.000 0.481 69 D N -0.059 120.282 120.400 -0.099 0.000 2.686 69 D HA -0.206 4.434 4.640 0.000 0.000 0.235 69 D C 0.414 176.625 176.300 -0.148 0.000 1.160 69 D CA 0.781 54.742 54.000 -0.064 0.000 0.645 69 D CB -0.711 40.071 40.800 -0.029 0.000 1.039 69 D HN 0.380 nan 8.370 nan 0.000 0.423 70 A N -0.287 122.340 122.820 -0.322 0.000 2.218 70 A HA 0.274 4.594 4.320 0.000 0.000 0.209 70 A C 0.551 177.734 177.584 -0.668 0.000 1.168 70 A CA 0.082 51.803 52.037 -0.526 0.000 0.804 70 A CB 0.144 18.706 19.000 -0.731 0.000 0.834 70 A HN 0.228 nan 8.150 nan 0.000 0.482 71 F N -1.104 118.747 119.950 -0.165 0.000 2.425 71 F HA 0.460 4.987 4.527 0.000 0.000 0.331 71 F C 1.083 176.882 175.800 -0.001 0.000 1.085 71 F CA -0.699 57.246 58.000 -0.092 0.000 1.028 71 F CB 1.312 40.288 39.000 -0.041 0.000 1.177 71 F HN -0.108 nan 8.300 nan 0.000 0.487 72 L N 0.296 121.656 121.223 0.228 0.000 2.209 72 L HA 0.056 4.397 4.340 0.000 0.000 0.207 72 L C -0.199 176.768 176.870 0.162 0.000 1.094 72 L CA 0.731 55.654 54.840 0.138 0.000 0.790 72 L CB -0.155 41.963 42.059 0.098 0.000 0.932 72 L HN 0.695 nan 8.230 nan 0.000 0.447 73 E N -1.005 119.332 120.200 0.229 0.000 2.390 73 E HA 0.393 4.743 4.350 0.000 0.000 0.280 73 E C -0.832 175.902 176.600 0.224 0.000 0.992 73 E CA -0.929 55.569 56.400 0.163 0.000 0.790 73 E CB 1.167 30.915 29.700 0.079 0.000 1.248 73 E HN 0.135 nan 8.360 nan 0.000 0.447 74 H N -0.218 118.877 119.070 0.040 0.000 3.014 74 H HA 0.915 5.471 4.556 0.000 0.000 0.337 74 H C -1.693 173.655 175.328 0.034 0.000 1.320 74 H CA -0.864 55.189 56.048 0.008 0.000 1.128 74 H CB 1.116 30.810 29.762 -0.113 0.000 1.862 74 H HN 1.024 nan 8.280 nan 0.000 0.536 75 A N 0.842 123.741 122.820 0.132 0.000 2.594 75 A HA 0.515 4.835 4.320 0.000 0.000 0.291 75 A C -1.337 176.310 177.584 0.106 0.000 1.105 75 A CA -0.692 51.349 52.037 0.007 0.000 0.694 75 A CB 2.347 21.318 19.000 -0.049 0.000 1.291 75 A HN 0.777 nan 8.150 nan 0.000 0.410 76 E N 0.706 120.891 120.200 -0.025 0.000 2.220 76 E HA 0.589 4.939 4.350 0.000 0.000 0.256 76 E C -1.910 174.580 176.600 -0.184 0.000 0.881 76 E CA -0.380 55.924 56.400 -0.160 0.000 0.766 76 E CB 1.593 31.146 29.700 -0.245 0.000 1.187 76 E HN 0.466 nan 8.360 nan 0.000 0.419 77 V N 5.202 125.047 119.914 -0.114 0.000 2.686 77 V HA 0.326 4.446 4.120 0.000 0.000 0.306 77 V C -0.282 175.762 176.094 -0.084 0.000 1.065 77 V CA -0.798 61.355 62.300 -0.245 0.000 0.894 77 V CB 1.177 32.883 31.823 -0.194 0.000 1.004 77 V HN 0.867 nan 8.190 nan 0.000 0.424 78 F N 3.793 123.735 119.950 -0.014 0.000 2.861 78 F HA -0.191 4.336 4.527 0.000 0.000 0.230 78 F C 1.617 177.412 175.800 -0.008 0.000 1.020 78 F CA 1.140 59.136 58.000 -0.007 0.000 0.852 78 F CB -1.246 37.761 39.000 0.013 0.000 0.724 78 F HN 1.071 nan 8.300 nan 0.000 0.843 79 G N -0.459 108.369 108.800 0.047 0.000 2.199 79 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 79 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 79 G C -0.115 174.826 174.900 0.069 0.000 0.982 79 G CA 0.227 45.346 45.100 0.032 0.000 0.632 79 G HN 0.637 nan 8.290 nan 0.000 0.529 80 N N -1.171 117.517 118.700 -0.019 0.000 2.265 80 N HA 0.653 5.393 4.740 0.000 0.000 0.300 80 N C -0.920 174.365 175.510 -0.375 0.000 1.148 80 N CA -0.755 52.183 53.050 -0.186 0.000 0.772 80 N CB 1.351 39.734 38.487 -0.174 0.000 1.434 80 N HN 0.180 nan 8.380 nan 0.000 0.481 81 Y N 0.808 120.689 120.300 -0.698 0.000 2.320 81 Y HA 0.437 4.987 4.550 0.000 0.000 0.324 81 Y C -0.716 174.597 175.900 -0.978 0.000 1.190 81 Y CA -0.103 57.398 58.100 -0.998 0.000 1.215 81 Y CB 0.855 38.077 38.460 -2.064 0.000 1.221 81 Y HN 0.405 nan 8.280 nan 0.000 0.486 82 Y N 0.174 120.338 120.300 -0.227 0.000 2.441 82 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 82 Y C 0.154 176.175 175.900 0.203 0.000 1.061 82 Y CA -1.127 57.020 58.100 0.079 0.000 1.032 82 Y CB 2.329 40.834 38.460 0.074 0.000 1.266 82 Y HN 0.708 nan 8.280 nan 0.000 0.441 83 G N 0.241 109.301 108.800 0.433 0.000 2.559 83 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 83 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 83 G C -1.719 173.413 174.900 0.387 0.000 1.424 83 G CA -0.936 44.301 45.100 0.229 0.000 0.786 83 G HN 0.315 nan 8.290 nan 0.000 0.485 84 T N 0.796 115.610 114.554 0.433 0.000 2.772 84 T HA 0.537 4.888 4.350 0.000 0.000 0.288 84 T C 0.390 175.347 174.700 0.428 0.000 0.994 84 T CA -0.185 62.160 62.100 0.409 0.000 0.951 84 T CB 1.240 70.261 68.868 0.255 0.000 0.933 84 T HN 0.769 nan 8.240 nan 0.000 0.447 85 S N 2.365 118.257 115.700 0.321 0.000 2.533 85 S HA 0.121 4.591 4.470 0.000 0.000 0.282 85 S C 1.561 176.119 174.600 -0.070 0.000 1.304 85 S CA -0.524 57.614 58.200 -0.102 0.000 1.063 85 S CB 0.523 63.584 63.200 -0.232 0.000 0.881 85 S HN 0.782 nan 8.310 nan 0.000 0.493 86 R N 3.303 123.703 120.500 -0.167 0.000 2.115 86 R HA -0.025 4.315 4.340 0.000 0.000 0.230 86 R C 1.956 178.197 176.300 -0.099 0.000 1.111 86 R CA 1.629 57.672 56.100 -0.097 0.000 0.976 86 R CB -0.211 30.020 30.300 -0.114 0.000 0.870 86 R HN 0.859 nan 8.270 nan 0.000 0.445 87 E N -0.074 120.029 120.200 -0.162 0.000 2.047 87 E HA -0.151 4.199 4.350 0.000 0.000 0.191 87 E C 1.884 178.431 176.600 -0.088 0.000 0.987 87 E CA 1.078 57.397 56.400 -0.135 0.000 0.799 87 E CB -0.066 29.521 29.700 -0.188 0.000 0.752 87 E HN 0.493 nan 8.360 nan 0.000 0.449 88 A N 1.278 124.047 122.820 -0.085 0.000 1.940 88 A HA -0.182 4.138 4.320 0.000 0.000 0.219 88 A C 2.067 179.683 177.584 0.053 0.000 1.176 88 A CA 1.051 53.083 52.037 -0.007 0.000 0.631 88 A CB -0.412 18.620 19.000 0.055 0.000 0.814 88 A HN 0.190 nan 8.150 nan 0.000 0.446 89 I N -0.179 120.417 120.570 0.043 0.000 2.163 89 I HA -0.177 3.993 4.170 0.000 0.000 0.240 89 I C 2.291 178.417 176.117 0.016 0.000 1.081 89 I CA 1.544 62.870 61.300 0.042 0.000 1.353 89 I CB -1.566 36.456 38.000 0.036 0.000 1.054 89 I HN 0.452 nan 8.210 nan 0.000 0.407 90 E N 0.192 120.388 120.200 -0.006 0.000 2.268 90 E HA -0.238 4.112 4.350 0.000 0.000 0.195 90 E C 2.140 178.735 176.600 -0.008 0.000 0.995 90 E CA 0.690 57.083 56.400 -0.013 0.000 0.836 90 E CB -0.016 29.669 29.700 -0.025 0.000 0.763 90 E HN 0.489 nan 8.360 nan 0.000 0.491 91 Q N 0.028 119.825 119.800 -0.004 0.000 2.050 91 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 91 Q C 2.245 178.256 176.000 0.019 0.000 0.980 91 Q CA 1.402 57.207 55.803 0.003 0.000 0.840 91 Q CB 0.169 28.910 28.738 0.007 0.000 0.898 91 Q HN 0.138 nan 8.270 nan 0.000 0.424 92 V N 0.881 120.815 119.914 0.033 0.000 2.295 92 V HA -0.275 3.845 4.120 0.000 0.000 0.246 92 V C 2.196 178.310 176.094 0.032 0.000 1.049 92 V CA 1.583 63.909 62.300 0.043 0.000 1.024 92 V CB -0.614 31.243 31.823 0.057 0.000 0.648 92 V HN 0.392 nan 8.190 nan 0.000 0.447 93 L N 0.431 121.666 121.223 0.019 0.000 2.127 93 L HA -0.185 4.155 4.340 0.000 0.000 0.211 93 L C 2.584 179.453 176.870 -0.001 0.000 1.089 93 L CA 1.574 56.416 54.840 0.003 0.000 0.757 93 L CB -0.808 41.241 42.059 -0.018 0.000 0.899 93 L HN 0.387 nan 8.230 nan 0.000 0.434 94 A N -0.284 122.535 122.820 -0.001 0.000 2.168 94 A HA -0.101 4.219 4.320 0.000 0.000 0.215 94 A C 2.093 179.678 177.584 0.002 0.000 1.152 94 A CA 1.492 53.525 52.037 -0.006 0.000 0.716 94 A CB -0.649 18.346 19.000 -0.009 0.000 0.794 94 A HN 0.499 nan 8.150 nan 0.000 0.465 95 T N -4.579 109.984 114.554 0.015 0.000 3.235 95 T HA 0.420 4.770 4.350 0.000 0.000 0.251 95 T C 1.230 175.947 174.700 0.029 0.000 1.060 95 T CA 0.903 63.016 62.100 0.022 0.000 0.949 95 T CB -0.120 68.769 68.868 0.036 0.000 1.020 95 T HN 1.544 nan 8.240 nan 0.000 0.564 96 G N 0.534 109.348 108.800 0.023 0.000 2.159 96 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 96 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 96 G C 0.006 174.942 174.900 0.060 0.000 0.977 96 G CA -0.020 45.097 45.100 0.029 0.000 0.652 96 G HN 0.690 nan 8.290 nan 0.000 0.531 97 V N 1.102 121.057 119.914 0.068 0.000 2.567 97 V HA 0.465 4.585 4.120 0.000 0.000 0.289 97 V C 0.090 176.243 176.094 0.098 0.000 1.049 97 V CA -0.781 61.576 62.300 0.095 0.000 0.969 97 V CB 1.674 33.552 31.823 0.092 0.000 0.995 97 V HN 0.230 nan 8.190 nan 0.000 0.471 98 D N 2.673 123.165 120.400 0.153 0.000 2.264 98 D HA 0.429 5.069 4.640 0.000 0.000 0.250 98 D C -0.463 175.959 176.300 0.203 0.000 1.113 98 D CA 0.046 54.159 54.000 0.188 0.000 0.871 98 D CB 1.878 42.889 40.800 0.351 0.000 1.167 98 D HN 0.224 nan 8.370 nan 0.000 0.447 99 V N 3.280 123.238 119.914 0.073 0.000 2.448 99 V HA 0.350 4.470 4.120 0.000 0.000 0.295 99 V C -0.425 175.641 176.094 -0.048 0.000 1.025 99 V CA -0.785 61.574 62.300 0.098 0.000 0.859 99 V CB 0.996 32.849 31.823 0.049 0.000 0.988 99 V HN 0.308 nan 8.190 nan 0.000 0.431 100 F N 4.826 124.847 119.950 0.120 0.000 2.410 100 F HA 0.567 5.094 4.527 0.000 0.000 0.349 100 F C 0.055 175.908 175.800 0.089 0.000 1.117 100 F CA -0.605 57.470 58.000 0.125 0.000 1.104 100 F CB 1.384 40.422 39.000 0.062 0.000 1.122 100 F HN 0.239 nan 8.300 nan 0.000 0.483 101 L N 4.532 125.853 121.223 0.163 0.000 2.345 101 L HA 0.363 4.703 4.340 0.000 0.000 0.274 101 L C -0.876 176.080 176.870 0.143 0.000 0.999 101 L CA -0.641 54.277 54.840 0.131 0.000 0.849 101 L CB 0.701 42.816 42.059 0.093 0.000 1.220 101 L HN 0.482 nan 8.230 nan 0.000 0.422 102 D N 5.184 125.659 120.400 0.125 0.000 2.317 102 D HA 0.412 5.052 4.640 0.000 0.000 0.252 102 D C -0.870 175.485 176.300 0.092 0.000 1.174 102 D CA 0.185 54.248 54.000 0.105 0.000 0.866 102 D CB 1.351 42.195 40.800 0.074 0.000 1.127 102 D HN 0.417 nan 8.370 nan 0.000 0.467 103 I N 2.200 122.831 120.570 0.102 0.000 2.947 103 I HA 0.222 4.392 4.170 0.000 0.000 0.301 103 I C -1.303 174.876 176.117 0.104 0.000 1.453 103 I CA -0.845 60.507 61.300 0.086 0.000 0.984 103 I CB 1.946 40.003 38.000 0.095 0.000 1.333 103 I HN 0.369 nan 8.210 nan 0.000 0.475 104 D N 4.460 124.887 120.400 0.045 0.000 2.384 104 D HA 0.062 4.702 4.640 0.000 0.000 0.244 104 D C 1.179 177.546 176.300 0.113 0.000 1.251 104 D CA -0.076 53.953 54.000 0.049 0.000 0.961 104 D CB 0.210 40.934 40.800 -0.127 0.000 1.116 104 D HN 0.698 nan 8.370 nan 0.000 0.484 105 W N -0.635 120.760 121.300 0.157 0.000 2.374 105 W HA -0.151 4.509 4.660 0.000 0.000 0.288 105 W C 1.150 177.665 176.519 -0.007 0.000 1.218 105 W CA 0.369 57.813 57.345 0.165 0.000 1.245 105 W CB -0.845 28.636 29.460 0.036 0.000 1.126 105 W HN 0.300 nan 8.180 nan 0.000 0.545 106 Q N 1.091 120.345 119.800 -0.909 0.000 2.049 106 Q HA -0.046 4.294 4.340 0.000 0.000 0.198 106 Q C 2.687 178.489 176.000 -0.330 0.000 0.971 106 Q CA 2.138 57.413 55.803 -0.881 0.000 0.833 106 Q CB -0.932 27.079 28.738 -1.211 0.000 0.896 106 Q HN 0.457 nan 8.270 nan 0.000 0.434 107 G N 0.584 109.233 108.800 -0.251 0.000 2.422 107 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 107 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 107 G C 1.530 176.418 174.900 -0.019 0.000 1.146 107 G CA 1.150 46.191 45.100 -0.098 0.000 0.769 107 G HN 0.444 nan 8.290 nan 0.000 0.547 108 A N 0.475 123.313 122.820 0.029 0.000 1.908 108 A HA -0.127 4.193 4.320 0.000 0.000 0.218 108 A C 2.327 179.906 177.584 -0.007 0.000 1.181 108 A CA 1.978 54.043 52.037 0.047 0.000 0.627 108 A CB -0.460 18.626 19.000 0.143 0.000 0.818 108 A HN 0.454 nan 8.150 nan 0.000 0.445 109 Q N -0.858 118.955 119.800 0.022 0.000 2.124 109 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 109 Q C 2.342 178.340 176.000 -0.004 0.000 0.977 109 Q CA 1.622 57.435 55.803 0.017 0.000 0.850 109 Q CB -0.181 28.609 28.738 0.087 0.000 0.901 109 Q HN 0.781 nan 8.270 nan 0.000 0.429 110 Q N 0.304 120.096 119.800 -0.015 0.000 2.050 110 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 110 Q C 2.107 178.111 176.000 0.007 0.000 0.980 110 Q CA 1.250 57.048 55.803 -0.007 0.000 0.840 110 Q CB -0.118 28.611 28.738 -0.016 0.000 0.898 110 Q HN 0.409 nan 8.270 nan 0.000 0.424 111 I N 0.405 120.981 120.570 0.010 0.000 2.179 111 I HA -0.302 3.869 4.170 0.000 0.000 0.242 111 I C 2.365 178.477 176.117 -0.009 0.000 1.088 111 I CA 1.219 62.527 61.300 0.013 0.000 1.357 111 I CB -0.311 37.702 38.000 0.021 0.000 1.051 111 I HN 0.138 nan 8.210 nan 0.000 0.409 112 R N 0.709 121.192 120.500 -0.028 0.000 2.105 112 R HA -0.235 4.105 4.340 0.000 0.000 0.239 112 R C 2.332 178.607 176.300 -0.041 0.000 1.135 112 R CA 1.742 57.815 56.100 -0.046 0.000 0.967 112 R CB -0.517 29.742 30.300 -0.069 0.000 0.861 112 R HN 0.607 nan 8.270 nan 0.000 0.442 113 Q N 1.706 121.490 119.800 -0.028 0.000 2.119 113 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 113 Q C 0.136 176.121 176.000 -0.024 0.000 0.972 113 Q CA 1.125 56.913 55.803 -0.025 0.000 0.847 113 Q CB 0.106 28.837 28.738 -0.012 0.000 0.903 113 Q HN 0.191 nan 8.270 nan 0.000 0.433 117 H N 0.475 119.512 119.070 -0.055 0.000 2.556 117 H HA 0.493 5.049 4.556 0.000 0.000 0.268 117 H C 0.923 176.192 175.328 -0.099 0.000 0.996 117 H CA 0.779 56.788 56.048 -0.066 0.000 1.157 117 H CB -0.019 29.706 29.762 -0.062 0.000 1.355 117 H HN 0.307 nan 8.280 nan 0.000 0.597 118 A N 1.605 124.428 122.820 0.005 0.000 2.386 118 A HA 0.345 4.665 4.320 0.000 0.000 0.248 118 A C 0.519 178.052 177.584 -0.084 0.000 1.082 118 A CA -0.269 51.719 52.037 -0.083 0.000 0.789 118 A CB 0.653 19.612 19.000 -0.069 0.000 1.025 118 A HN 0.123 nan 8.150 nan 0.000 0.490 119 R N 0.657 121.062 120.500 -0.157 0.000 2.589 119 R HA 0.585 4.925 4.340 0.000 0.000 0.293 119 R C -0.536 175.839 176.300 0.125 0.000 0.963 119 R CA -0.243 55.858 56.100 0.002 0.000 0.905 119 R CB 1.630 31.939 30.300 0.015 0.000 1.144 119 R HN 0.896 nan 8.270 nan 0.000 0.459 120 S N 1.773 117.620 115.700 0.245 0.000 2.513 120 S HA 0.704 5.174 4.470 0.000 0.000 0.299 120 S C -0.064 174.890 174.600 0.590 0.000 1.087 120 S CA -0.838 57.570 58.200 0.346 0.000 1.012 120 S CB 1.559 64.812 63.200 0.089 0.000 1.044 120 S HN 0.464 nan 8.310 nan 0.000 0.485 121 I N 2.363 123.302 120.570 0.614 0.000 2.466 121 I HA 0.480 4.650 4.170 0.000 0.000 0.289 121 I C -1.283 175.060 176.117 0.376 0.000 1.026 121 I CA -0.625 60.981 61.300 0.509 0.000 1.078 121 I CB 1.743 39.934 38.000 0.318 0.000 1.249 121 I HN 0.678 nan 8.210 nan 0.000 0.429 122 F N 7.045 127.053 119.950 0.095 0.000 2.443 122 F HA 0.661 5.188 4.527 0.000 0.000 0.335 122 F C -0.520 175.254 175.800 -0.042 0.000 1.104 122 F CA -0.546 57.328 58.000 -0.210 0.000 1.013 122 F CB 1.171 39.912 39.000 -0.432 0.000 1.136 122 F HN 0.171 nan 8.300 nan 0.000 0.470 123 I N 6.785 127.092 120.570 -0.440 0.000 2.433 123 I HA 0.394 4.564 4.170 0.000 0.000 0.292 123 I C -0.990 175.051 176.117 -0.126 0.000 1.001 123 I CA -0.732 60.468 61.300 -0.167 0.000 1.119 123 I CB 1.804 39.699 38.000 -0.175 0.000 1.289 123 I HN 0.404 nan 8.210 nan 0.000 0.438 124 L N 6.928 128.171 121.223 0.034 0.000 2.333 124 L HA 0.612 4.952 4.340 0.000 0.000 0.269 124 L C -2.310 174.571 176.870 0.018 0.000 1.010 124 L CA -1.860 53.017 54.840 0.063 0.000 0.818 124 L CB 2.388 44.491 42.059 0.074 0.000 1.306 124 L HN 0.298 nan 8.230 nan 0.000 0.430 125 P HA 0.174 nan 4.420 nan 0.000 0.276 125 P C -2.420 174.883 177.300 0.006 0.000 1.261 125 P CA -1.356 61.752 63.100 0.013 0.000 0.800 125 P CB 0.435 32.146 31.700 0.018 0.000 1.066 126 P HA 0.023 nan 4.420 nan 0.000 0.255 126 P C -0.071 177.226 177.300 -0.005 0.000 1.248 126 P CA 0.512 63.612 63.100 -0.001 0.000 0.807 126 P CB 0.416 32.119 31.700 0.004 0.000 1.150 127 S N -2.279 113.419 115.700 -0.004 0.000 2.633 127 S HA 0.311 4.781 4.470 0.000 0.000 0.271 127 S C 0.486 175.084 174.600 -0.002 0.000 1.112 127 S CA -0.700 57.496 58.200 -0.006 0.000 0.828 127 S CB 1.498 64.696 63.200 -0.004 0.000 1.086 127 S HN -0.245 nan 8.310 nan 0.000 0.461 128 K N 0.842 121.239 120.400 -0.004 0.000 2.026 128 K HA 0.220 4.540 4.320 0.000 0.000 0.208 128 K C 1.758 178.360 176.600 0.004 0.000 1.048 128 K CA 1.943 58.230 56.287 0.000 0.000 0.929 128 K CB -0.786 31.713 32.500 -0.002 0.000 0.713 128 K HN 0.679 nan 8.250 nan 0.000 0.439 129 I N 0.474 121.046 120.570 0.003 0.000 2.226 129 I HA -0.241 3.929 4.170 0.000 0.000 0.245 129 I C 2.222 178.343 176.117 0.006 0.000 1.100 129 I CA 1.528 62.830 61.300 0.004 0.000 1.374 129 I CB -0.227 37.775 38.000 0.002 0.000 1.057 129 I HN 0.299 nan 8.210 nan 0.000 0.413 130 E N 1.162 121.366 120.200 0.006 0.000 2.107 130 E HA -0.221 4.129 4.350 0.000 0.000 0.191 130 E C 1.982 178.589 176.600 0.012 0.000 0.982 130 E CA 0.973 57.378 56.400 0.009 0.000 0.809 130 E CB -0.223 29.483 29.700 0.010 0.000 0.756 130 E HN 0.331 nan 8.360 nan 0.000 0.459 131 L N 0.954 122.184 121.223 0.012 0.000 2.046 131 L HA -0.110 4.230 4.340 0.000 0.000 0.208 131 L C 1.877 178.757 176.870 0.017 0.000 1.077 131 L CA 2.600 57.450 54.840 0.017 0.000 0.747 131 L CB -0.946 41.125 42.059 0.019 0.000 0.896 131 L HN 0.245 nan 8.230 nan 0.000 0.432 132 D N -0.770 119.638 120.400 0.014 0.000 2.104 132 D HA -0.287 4.353 4.640 0.000 0.000 0.194 132 D C 2.392 178.699 176.300 0.011 0.000 0.994 132 D CA 1.625 55.633 54.000 0.013 0.000 0.830 132 D CB -0.178 40.628 40.800 0.011 0.000 0.959 132 D HN 0.319 nan 8.370 nan 0.000 0.452 133 R N -0.193 120.312 120.500 0.009 0.000 2.091 133 R HA -0.114 4.226 4.340 0.000 0.000 0.238 133 R C 2.443 178.748 176.300 0.008 0.000 1.136 133 R CA 1.390 57.495 56.100 0.007 0.000 0.959 133 R CB -0.028 30.276 30.300 0.006 0.000 0.856 133 R HN 0.190 nan 8.270 nan 0.000 0.437 134 R N 0.081 120.587 120.500 0.011 0.000 2.092 134 R HA -0.057 4.283 4.340 0.000 0.000 0.231 134 R C 2.405 178.712 176.300 0.011 0.000 1.119 134 R CA 1.255 57.361 56.100 0.011 0.000 0.970 134 R CB -0.298 30.012 30.300 0.015 0.000 0.864 134 R HN 0.257 nan 8.270 nan 0.000 0.440 135 L N 0.321 121.553 121.223 0.015 0.000 2.083 135 L HA -0.170 4.170 4.340 0.000 0.000 0.209 135 L C 2.355 179.233 176.870 0.013 0.000 1.083 135 L CA 1.414 56.264 54.840 0.017 0.000 0.752 135 L CB -0.359 41.712 42.059 0.021 0.000 0.899 135 L HN 0.153 nan 8.230 nan 0.000 0.433 136 R N -0.081 120.426 120.500 0.011 0.000 2.189 136 R HA -0.001 4.339 4.340 0.000 0.000 0.223 136 R C 1.560 177.863 176.300 0.005 0.000 1.092 136 R CA 0.477 56.582 56.100 0.008 0.000 0.989 136 R CB -0.392 29.912 30.300 0.007 0.000 0.876 136 R HN 0.501 nan 8.270 nan 0.000 0.457 137 G N 1.473 110.275 108.800 0.004 0.000 2.629 137 G HA2 -0.441 3.520 3.960 0.000 0.000 0.313 137 G HA3 -0.441 3.520 3.960 0.000 0.000 0.313 137 G C 0.641 175.540 174.900 -0.003 0.000 1.217 137 G CA 0.735 45.835 45.100 -0.000 0.000 0.994 137 G HN 0.367 nan 8.290 nan 0.000 0.549 138 R N 1.805 122.303 120.500 -0.003 0.000 2.237 138 R HA 0.292 4.632 4.340 0.000 0.000 0.219 138 R C 2.078 178.376 176.300 -0.003 0.000 1.080 138 R CA 1.321 57.418 56.100 -0.005 0.000 0.995 138 R CB -0.337 29.960 30.300 -0.005 0.000 0.875 138 R HN 2.017 nan 8.270 nan 0.000 0.462 139 G N 1.237 110.037 108.800 -0.001 0.000 2.132 139 G HA2 -0.267 3.694 3.960 0.000 0.000 0.228 139 G HA3 -0.267 3.694 3.960 0.000 0.000 0.228 139 G C 0.099 174.999 174.900 0.001 0.000 1.000 139 G CA 0.153 45.253 45.100 0.001 0.000 0.693 139 G HN 0.490 nan 8.290 nan 0.000 0.515 140 Q N 0.418 120.219 119.800 0.001 0.000 2.341 140 Q HA 0.344 4.684 4.340 0.000 0.000 0.325 140 Q C -0.710 175.291 176.000 0.002 0.000 0.920 140 Q CA -0.265 55.538 55.803 0.001 0.000 1.065 140 Q CB 0.690 29.428 28.738 -0.001 0.000 1.218 140 Q HN 0.514 nan 8.270 nan 0.000 0.434 141 D N 1.289 121.692 120.400 0.004 0.000 2.490 141 D HA 0.217 4.857 4.640 0.000 0.000 0.232 141 D C -0.256 176.048 176.300 0.006 0.000 1.053 141 D CA -0.412 53.591 54.000 0.005 0.000 0.914 141 D CB 1.965 42.770 40.800 0.007 0.000 1.431 141 D HN 0.202 nan 8.370 nan 0.000 0.483 142 S N 0.173 115.877 115.700 0.007 0.000 2.603 142 S HA 0.075 4.545 4.470 0.000 0.000 0.268 142 S C 0.991 175.596 174.600 0.009 0.000 1.317 142 S CA -0.456 57.748 58.200 0.007 0.000 1.012 142 S CB 1.528 64.733 63.200 0.007 0.000 0.926 142 S HN 0.305 nan 8.310 nan 0.000 0.539 143 E N 0.766 120.971 120.200 0.009 0.000 2.333 143 E HA -0.112 4.238 4.350 0.000 0.000 0.198 143 E C 1.609 178.217 176.600 0.012 0.000 1.007 143 E CA 0.781 57.187 56.400 0.010 0.000 0.845 143 E CB -0.147 29.558 29.700 0.009 0.000 0.766 143 E HN 0.764 nan 8.360 nan 0.000 0.507 144 E N 0.178 120.385 120.200 0.012 0.000 2.051 144 E HA -0.083 4.267 4.350 0.000 0.000 0.189 144 E C 2.151 178.761 176.600 0.018 0.000 0.979 144 E CA 0.685 57.093 56.400 0.015 0.000 0.803 144 E CB 0.282 29.990 29.700 0.014 0.000 0.761 144 E HN 0.059 nan 8.360 nan 0.000 0.451 145 V N 1.873 121.796 119.914 0.016 0.000 2.427 145 V HA -0.238 3.882 4.120 0.000 0.000 0.248 145 V C 2.344 178.450 176.094 0.021 0.000 1.051 145 V CA 1.020 63.331 62.300 0.019 0.000 1.048 145 V CB -0.341 31.491 31.823 0.015 0.000 0.666 145 V HN 0.255 nan 8.190 nan 0.000 0.456 146 I N 0.898 121.479 120.570 0.018 0.000 2.202 146 I HA -0.159 4.011 4.170 0.000 0.000 0.242 146 I C 2.719 178.849 176.117 0.022 0.000 1.091 146 I CA 1.849 63.160 61.300 0.019 0.000 1.368 146 I CB -1.699 36.310 38.000 0.015 0.000 1.058 146 I HN 0.295 nan 8.210 nan 0.000 0.410 147 A N 0.718 123.551 122.820 0.021 0.000 1.978 147 A HA -0.268 4.052 4.320 0.000 0.000 0.220 147 A C 2.414 180.015 177.584 0.029 0.000 1.170 147 A CA 2.110 54.160 52.037 0.023 0.000 0.636 147 A CB -0.576 18.436 19.000 0.020 0.000 0.810 147 A HN 0.456 nan 8.150 nan 0.000 0.448 148 K N -0.229 120.189 120.400 0.030 0.000 2.103 148 K HA -0.052 4.268 4.320 0.000 0.000 0.204 148 K C 1.257 177.884 176.600 0.044 0.000 1.052 148 K CA 0.355 56.665 56.287 0.037 0.000 0.945 148 K CB -0.095 32.427 32.500 0.037 0.000 0.722 148 K HN 0.456 nan 8.250 nan 0.000 0.443 152 Q N 0.470 120.319 119.800 0.083 0.000 2.119 152 Q HA -0.034 4.306 4.340 0.000 0.000 0.201 152 Q C 2.038 178.115 176.000 0.129 0.000 0.972 152 Q CA 1.811 57.680 55.803 0.110 0.000 0.847 152 Q CB -0.155 28.641 28.738 0.097 0.000 0.903 152 Q HN 0.766 nan 8.270 nan 0.000 0.433 153 A N 0.045 122.927 122.820 0.103 0.000 1.898 153 A HA -0.109 4.211 4.320 0.000 0.000 0.216 153 A C 2.196 179.853 177.584 0.122 0.000 1.181 153 A CA 1.369 53.474 52.037 0.112 0.000 0.620 153 A CB -0.678 18.370 19.000 0.080 0.000 0.819 153 A HN 0.286 nan 8.150 nan 0.000 0.442 154 V N -0.082 119.884 119.914 0.088 0.000 2.343 154 V HA -0.255 3.865 4.120 0.000 0.000 0.247 154 V C 3.059 179.192 176.094 0.065 0.000 1.051 154 V CA 1.931 64.270 62.300 0.064 0.000 1.036 154 V CB -1.169 30.676 31.823 0.037 0.000 0.654 154 V HN 0.616 nan 8.190 nan 0.000 0.451 155 A N -0.476 122.399 122.820 0.093 0.000 1.902 155 A HA -0.176 4.144 4.320 0.000 0.000 0.217 155 A C 1.535 179.215 177.584 0.159 0.000 1.181 155 A CA 1.400 53.498 52.037 0.102 0.000 0.623 155 A CB -0.330 18.777 19.000 0.177 0.000 0.818 155 A HN 0.577 nan 8.150 nan 0.000 0.443 159 H N 1.372 120.247 119.070 -0.325 0.000 2.517 159 H HA 0.249 4.805 4.556 0.000 0.000 0.282 159 H C 1.534 176.582 175.328 -0.467 0.000 1.023 159 H CA 0.634 56.456 56.048 -0.376 0.000 1.169 159 H CB -0.132 29.448 29.762 -0.303 0.000 1.454 159 H HN 0.797 nan 8.280 nan 0.000 0.556 160 Y N 0.213 120.100 120.300 -0.689 0.000 2.333 160 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 160 Y C 2.269 177.987 175.900 -0.303 0.000 1.144 160 Y CA 0.876 58.334 58.100 -1.069 0.000 1.228 160 Y CB -0.392 37.425 38.460 -1.072 0.000 0.985 160 Y HN 0.038 nan 8.280 nan 0.000 0.542 161 A N 0.807 122.778 122.820 -1.415 0.000 2.216 161 A HA -0.083 4.237 4.320 0.000 0.000 0.214 161 A C 1.754 179.175 177.584 -0.271 0.000 1.160 161 A CA 1.099 52.625 52.037 -0.851 0.000 0.725 161 A CB -0.703 17.774 19.000 -0.872 0.000 0.784 161 A HN 0.675 nan 8.150 nan 0.000 0.472 162 E N -1.508 118.637 120.200 -0.092 0.000 2.502 162 E HA 0.040 4.390 4.350 0.000 0.000 0.194 162 E C -0.683 175.892 176.600 -0.042 0.000 1.062 162 E CA -0.038 56.342 56.400 -0.033 0.000 0.867 162 E CB 0.040 29.738 29.700 -0.003 0.000 0.888 162 E HN 0.733 nan 8.360 nan 0.000 0.510 163 Y N 0.246 120.542 120.300 -0.007 0.000 2.488 163 Y HA 0.115 4.665 4.550 0.000 0.000 0.325 163 Y C 1.264 177.197 175.900 0.055 0.000 1.204 163 Y CA -1.106 57.055 58.100 0.101 0.000 1.229 163 Y CB 0.834 39.447 38.460 0.255 0.000 1.274 163 Y HN -0.161 nan 8.280 nan 0.000 0.493 164 D N 0.022 120.531 120.400 0.181 0.000 2.194 164 D HA -0.082 4.558 4.640 0.000 0.000 0.204 164 D C -0.533 175.652 176.300 -0.192 0.000 0.964 164 D CA 1.565 55.533 54.000 -0.053 0.000 0.846 164 D CB 0.154 40.891 40.800 -0.105 0.000 0.962 164 D HN 0.397 nan 8.370 nan 0.000 0.490 165 Y N -0.587 119.858 120.300 0.243 0.000 2.536 165 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 165 Y C -0.560 175.485 175.900 0.241 0.000 1.000 165 Y CA -1.213 57.013 58.100 0.210 0.000 1.051 165 Y CB 2.117 40.693 38.460 0.194 0.000 1.259 165 Y HN -0.275 nan 8.280 nan 0.000 0.468 166 L N 3.733 125.169 121.223 0.356 0.000 2.381 166 L HA 0.666 5.006 4.340 0.000 0.000 0.274 166 L C -1.466 175.520 176.870 0.193 0.000 0.988 166 L CA -0.505 54.504 54.840 0.281 0.000 0.824 166 L CB 1.172 43.369 42.059 0.229 0.000 1.263 166 L HN 0.537 nan 8.230 nan 0.000 0.410 167 I N 5.242 125.896 120.570 0.140 0.000 2.404 167 I HA 0.415 4.585 4.170 0.000 0.000 0.293 167 I C -0.733 175.407 176.117 0.039 0.000 0.992 167 I CA -0.950 60.386 61.300 0.061 0.000 1.149 167 I CB 2.015 40.018 38.000 0.006 0.000 1.315 167 I HN 0.211 nan 8.210 nan 0.000 0.446 168 V N 5.470 125.396 119.914 0.020 0.000 2.333 168 V HA 0.183 4.303 4.120 0.000 0.000 0.274 168 V C 0.233 176.321 176.094 -0.010 0.000 1.028 168 V CA -0.596 61.709 62.300 0.008 0.000 0.851 168 V CB 1.117 32.942 31.823 0.004 0.000 1.000 168 V HN 0.633 nan 8.190 nan 0.000 0.456 169 N N 3.993 122.684 118.700 -0.016 0.000 2.663 169 N HA 0.054 4.794 4.740 0.000 0.000 0.250 169 N C 0.459 175.973 175.510 0.005 0.000 1.129 169 N CA 0.146 53.181 53.050 -0.025 0.000 0.995 169 N CB 0.685 39.152 38.487 -0.034 0.000 1.324 169 N HN 0.693 nan 8.380 nan 0.000 0.512 170 D N 1.643 122.045 120.400 0.004 0.000 2.278 170 D HA -0.053 4.587 4.640 0.000 0.000 0.228 170 D C -0.545 175.777 176.300 0.037 0.000 1.020 170 D CA 0.710 54.720 54.000 0.017 0.000 0.922 170 D CB -0.081 40.725 40.800 0.010 0.000 1.051 170 D HN 0.595 nan 8.370 nan 0.000 0.452 171 D N -0.820 119.598 120.400 0.031 0.000 2.277 171 D HA 0.056 4.696 4.640 0.000 0.000 0.249 171 D C 0.776 177.126 176.300 0.082 0.000 1.134 171 D CA -0.391 53.645 54.000 0.060 0.000 0.863 171 D CB 0.363 41.185 40.800 0.037 0.000 1.143 171 D HN 0.008 nan 8.370 nan 0.000 0.458 172 F N 3.204 123.142 119.950 -0.020 0.000 2.095 172 F HA -0.193 4.334 4.527 0.000 0.000 0.298 172 F C 1.780 177.562 175.800 -0.030 0.000 1.104 172 F CA 1.634 59.619 58.000 -0.026 0.000 1.232 172 F CB 0.116 39.100 39.000 -0.028 0.000 0.987 172 F HN 0.487 nan 8.300 nan 0.000 0.475 173 D N -0.674 119.824 120.400 0.164 0.000 2.117 173 D HA -0.147 4.493 4.640 0.000 0.000 0.198 173 D C 2.112 178.364 176.300 -0.079 0.000 0.982 173 D CA 1.868 55.893 54.000 0.043 0.000 0.828 173 D CB -0.065 40.791 40.800 0.093 0.000 0.967 173 D HN 0.296 nan 8.370 nan 0.000 0.464 174 T N 0.519 115.042 114.554 -0.052 0.000 2.833 174 T HA -0.093 4.257 4.350 0.000 0.000 0.269 174 T C 1.893 176.523 174.700 -0.117 0.000 1.054 174 T CA 1.184 63.245 62.100 -0.064 0.000 1.135 174 T CB -0.031 68.817 68.868 -0.033 0.000 0.869 174 T HN 0.169 nan 8.240 nan 0.000 0.466 175 A N 0.958 123.665 122.820 -0.189 0.000 1.970 175 A HA 0.152 4.472 4.320 0.000 0.000 0.216 175 A C 2.155 179.563 177.584 -0.294 0.000 1.170 175 A CA 0.709 52.611 52.037 -0.225 0.000 0.645 175 A CB -0.571 18.275 19.000 -0.256 0.000 0.816 175 A HN 0.404 nan 8.150 nan 0.000 0.447 176 L N -0.224 120.750 121.223 -0.414 0.000 2.093 176 L HA -0.077 4.263 4.340 0.000 0.000 0.208 176 L C 2.320 179.061 176.870 -0.214 0.000 1.085 176 L CA 2.614 57.232 54.840 -0.370 0.000 0.755 176 L CB -0.902 40.922 42.059 -0.393 0.000 0.904 176 L HN 0.321 nan 8.230 nan 0.000 0.435 177 T N -0.546 113.912 114.554 -0.160 0.000 2.821 177 T HA -0.144 4.206 4.350 0.000 0.000 0.267 177 T C 1.447 176.085 174.700 -0.104 0.000 1.046 177 T CA 1.404 63.439 62.100 -0.107 0.000 1.139 177 T CB -0.300 68.524 68.868 -0.073 0.000 0.871 177 T HN 0.389 nan 8.240 nan 0.000 0.454 178 D N 0.979 121.314 120.400 -0.108 0.000 2.104 178 D HA -0.062 4.578 4.640 0.000 0.000 0.194 178 D C 2.034 178.259 176.300 -0.125 0.000 0.994 178 D CA 0.667 54.612 54.000 -0.092 0.000 0.830 178 D CB -0.454 40.302 40.800 -0.073 0.000 0.959 178 D HN 0.181 nan 8.370 nan 0.000 0.452 179 L N 1.317 122.447 121.223 -0.156 0.000 2.017 179 L HA -0.146 4.194 4.340 0.000 0.000 0.208 179 L C 1.965 178.721 176.870 -0.190 0.000 1.073 179 L CA 1.826 56.558 54.840 -0.181 0.000 0.745 179 L CB -0.416 41.521 42.059 -0.203 0.000 0.894 179 L HN -0.135 nan 8.230 nan 0.000 0.432 180 K N -1.400 118.900 120.400 -0.168 0.000 2.097 180 K HA -0.145 4.175 4.320 0.000 0.000 0.206 180 K C 1.887 178.422 176.600 -0.108 0.000 1.049 180 K CA 1.850 58.054 56.287 -0.138 0.000 0.933 180 K CB -0.306 32.125 32.500 -0.115 0.000 0.717 180 K HN 0.400 nan 8.250 nan 0.000 0.442 181 T N 1.519 116.014 114.554 -0.098 0.000 2.746 181 T HA -0.107 4.243 4.350 0.000 0.000 0.267 181 T C 1.831 176.476 174.700 -0.091 0.000 1.039 181 T CA 1.136 63.195 62.100 -0.069 0.000 1.142 181 T CB -0.173 68.664 68.868 -0.051 0.000 0.866 181 T HN 0.139 nan 8.240 nan 0.000 0.444 182 I N 0.528 120.994 120.570 -0.175 0.000 2.163 182 I HA -0.159 4.011 4.170 0.000 0.000 0.243 182 I C 2.225 178.238 176.117 -0.173 0.000 1.085 182 I CA 1.410 62.538 61.300 -0.287 0.000 1.347 182 I CB -0.382 37.269 38.000 -0.583 0.000 1.044 182 I HN 0.223 nan 8.210 nan 0.000 0.408 183 I N 0.136 120.600 120.570 -0.177 0.000 2.252 183 I HA -0.273 3.897 4.170 0.000 0.000 0.245 183 I C 2.730 178.859 176.117 0.020 0.000 1.102 183 I CA 1.036 62.282 61.300 -0.091 0.000 1.385 183 I CB -0.297 37.638 38.000 -0.108 0.000 1.064 183 I HN 0.170 nan 8.210 nan 0.000 0.414 184 R N 1.682 122.179 120.500 -0.005 0.000 2.066 184 R HA -0.089 4.251 4.340 0.000 0.000 0.232 184 R C 2.213 178.541 176.300 0.047 0.000 1.131 184 R CA 1.878 57.992 56.100 0.025 0.000 0.955 184 R CB -0.776 29.528 30.300 0.007 0.000 0.851 184 R HN 0.317 nan 8.270 nan 0.000 0.432 185 A N 0.988 123.832 122.820 0.040 0.000 1.908 185 A HA -0.151 4.169 4.320 0.000 0.000 0.218 185 A C 1.969 179.613 177.584 0.100 0.000 1.181 185 A CA 1.712 53.790 52.037 0.069 0.000 0.627 185 A CB -0.539 18.506 19.000 0.076 0.000 0.818 185 A HN 0.420 nan 8.150 nan 0.000 0.445 186 E N -0.099 120.175 120.200 0.124 0.000 2.110 186 E HA -0.173 4.177 4.350 0.000 0.000 0.193 186 E C 2.079 178.753 176.600 0.123 0.000 0.988 186 E CA 1.008 57.505 56.400 0.160 0.000 0.804 186 E CB -0.319 29.532 29.700 0.252 0.000 0.745 186 E HN 0.605 nan 8.360 nan 0.000 0.458 187 R N 0.275 120.843 120.500 0.113 0.000 2.285 187 R HA 0.026 4.366 4.340 0.000 0.000 0.213 187 R C 2.103 178.455 176.300 0.086 0.000 1.068 187 R CA 0.333 56.489 56.100 0.093 0.000 1.004 187 R CB -0.066 30.287 30.300 0.089 0.000 0.873 187 R HN 0.144 nan 8.270 nan 0.000 0.467 188 L N 0.067 121.341 121.223 0.085 0.000 2.567 188 L HA 0.084 4.424 4.340 0.000 0.000 0.225 188 L C 0.955 177.870 176.870 0.076 0.000 1.119 188 L CA 0.060 54.949 54.840 0.082 0.000 0.871 188 L CB -0.069 42.032 42.059 0.069 0.000 1.036 188 L HN 0.064 nan 8.230 nan 0.000 0.459 192 R N 1.044 121.553 120.500 0.015 0.000 2.112 192 R HA 0.300 4.640 4.340 0.000 0.000 0.216 192 R C 2.156 178.470 176.300 0.024 0.000 1.080 192 R CA 1.017 57.124 56.100 0.012 0.000 0.996 192 R CB -0.203 30.110 30.300 0.021 0.000 0.902 192 R HN 0.353 nan 8.270 nan 0.000 0.449 193 Q N 1.263 121.103 119.800 0.066 0.000 2.079 193 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 193 Q C 1.937 178.016 176.000 0.132 0.000 0.974 193 Q CA 1.342 57.229 55.803 0.139 0.000 0.840 193 Q CB -0.096 28.753 28.738 0.185 0.000 0.898 193 Q HN 0.283 nan 8.270 nan 0.000 0.430 194 K N 0.458 120.906 120.400 0.081 0.000 2.280 194 K HA -0.164 4.156 4.320 0.000 0.000 0.202 194 K C 1.974 178.596 176.600 0.036 0.000 1.047 194 K CA 1.036 57.363 56.287 0.066 0.000 0.942 194 K CB 0.159 32.684 32.500 0.042 0.000 0.739 194 K HN -0.015 nan 8.250 nan 0.000 0.457 195 Q N 1.324 121.128 119.800 0.007 0.000 2.134 195 Q HA -0.081 4.259 4.340 0.000 0.000 0.195 195 Q C 2.090 178.054 176.000 -0.060 0.000 0.958 195 Q CA 1.090 56.881 55.803 -0.020 0.000 0.840 195 Q CB -0.122 28.601 28.738 -0.026 0.000 0.918 195 Q HN 0.381 nan 8.270 nan 0.000 0.467 196 R N -0.628 119.801 120.500 -0.118 0.000 2.105 196 R HA -0.133 4.207 4.340 0.000 0.000 0.239 196 R C 0.938 177.005 176.300 -0.388 0.000 1.135 196 R CA 1.398 57.331 56.100 -0.278 0.000 0.967 196 R CB -0.011 30.027 30.300 -0.436 0.000 0.861 196 R HN 0.345 nan 8.270 nan 0.000 0.442 197 H N -0.801 118.271 119.070 0.003 0.000 2.505 197 H HA 0.022 4.578 4.556 0.000 0.000 0.286 197 H C 0.545 175.873 175.328 0.000 0.000 1.072 197 H CA 0.270 56.319 56.048 0.002 0.000 1.141 197 H CB 0.451 30.216 29.762 0.005 0.000 1.550 197 H HN 0.387 nan 8.280 nan 0.000 0.547 198 D N 1.581 122.016 120.400 0.057 0.000 2.157 198 D HA -0.207 4.433 4.640 0.000 0.000 0.191 198 D C 2.260 178.583 176.300 0.039 0.000 1.004 198 D CA 1.836 55.860 54.000 0.040 0.000 0.854 198 D CB 0.287 41.093 40.800 0.010 0.000 0.936 198 D HN 0.289 nan 8.370 nan 0.000 0.446 199 A N -0.308 122.531 122.820 0.032 0.000 1.873 199 A HA -0.050 4.270 4.320 0.000 0.000 0.215 199 A C 2.184 179.791 177.584 0.039 0.000 1.186 199 A CA 1.465 53.518 52.037 0.026 0.000 0.616 199 A CB -0.988 18.021 19.000 0.016 0.000 0.823 199 A HN 0.410 nan 8.150 nan 0.000 0.442 200 L N 0.202 121.464 121.223 0.066 0.000 1.989 200 L HA -0.160 4.180 4.340 0.000 0.000 0.211 200 L C 2.228 179.123 176.870 0.042 0.000 1.071 200 L CA 2.038 56.915 54.840 0.061 0.000 0.749 200 L CB -0.625 41.492 42.059 0.098 0.000 0.890 200 L HN 0.426 nan 8.230 nan 0.000 0.431 201 I N -0.624 119.979 120.570 0.055 0.000 2.163 201 I HA -0.350 3.820 4.170 0.000 0.000 0.243 201 I C 2.754 178.885 176.117 0.023 0.000 1.085 201 I CA 1.722 63.042 61.300 0.034 0.000 1.347 201 I CB -0.575 37.452 38.000 0.045 0.000 1.044 201 I HN 0.517 nan 8.210 nan 0.000 0.408 202 S N 0.823 116.537 115.700 0.024 0.000 2.383 202 S HA -0.226 4.244 4.470 0.000 0.000 0.229 202 S C 2.018 176.625 174.600 0.012 0.000 1.030 202 S CA 1.467 59.677 58.200 0.016 0.000 1.002 202 S CB -0.174 63.035 63.200 0.014 0.000 0.829 202 S HN 0.369 nan 8.310 nan 0.000 0.467 203 K N 0.519 120.927 120.400 0.014 0.000 2.097 203 K HA 0.089 4.409 4.320 0.000 0.000 0.205 203 K C 2.128 178.732 176.600 0.007 0.000 1.050 203 K CA 1.343 57.636 56.287 0.010 0.000 0.938 203 K CB -0.368 32.138 32.500 0.011 0.000 0.718 203 K HN 0.375 nan 8.250 nan 0.000 0.442 204 L N 0.895 122.122 121.223 0.007 0.000 2.083 204 L HA -0.179 4.161 4.340 0.000 0.000 0.209 204 L C 2.159 179.031 176.870 0.003 0.000 1.083 204 L CA 1.099 55.940 54.840 0.002 0.000 0.752 204 L CB -0.370 41.689 42.059 -0.001 0.000 0.899 204 L HN 0.182 nan 8.230 nan 0.000 0.433 205 L N -0.621 120.605 121.223 0.005 0.000 2.341 205 L HA 0.094 4.434 4.340 0.000 0.000 0.214 205 L C 1.490 178.362 176.870 0.004 0.000 1.115 205 L CA -0.332 54.510 54.840 0.004 0.000 0.820 205 L CB -0.492 41.570 42.059 0.006 0.000 0.944 205 L HN 0.139 nan 8.230 nan 0.000 0.452 206 A N 0.466 123.289 122.820 0.004 0.000 2.466 206 A HA 0.301 4.621 4.320 0.000 0.000 0.238 206 A C -0.028 177.558 177.584 0.003 0.000 1.074 206 A CA 0.011 52.050 52.037 0.004 0.000 0.774 206 A CB 0.106 19.109 19.000 0.004 0.000 1.015 206 A HN 0.445 nan 8.150 nan 0.000 0.498 207 D N 0.000 120.401 120.400 0.002 0.000 6.856 207 D HA 0.000 4.640 4.640 0.000 0.000 0.175 207 D CA 0.000 54.001 54.000 0.002 0.000 0.868 207 D CB 0.000 40.801 40.800 0.002 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683