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 2ogi_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYKDYTGLDR TELLSKVRHX XSDKRFNHVL GVERAAIELA ERYGYDKEKA DATA SEQUENCE GLAALLHDYA KELSDDEFLR LIDKYQPDPD LKKWGNNIWH GLVGIYKIQE DATA SEQUENCE DLAIKDQDIL AAIAKHTVGS AQXSTLDKIV YVADYIEHNR DFPGVEEARE DATA SEQUENCE LAKVDLNKAV AYETARTVAF LASKAQPIYP KTIETYNAYI PYLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.905 174.700 0.341 0.000 1.109 2 T CA 0.000 62.180 62.100 0.133 0.000 1.349 2 T CB 0.000 68.894 68.868 0.043 0.000 0.612 3 Y N 1.152 121.550 120.300 0.163 0.000 2.207 3 Y HA 0.015 4.565 4.550 -0.000 0.000 0.287 3 Y C 3.039 179.027 175.900 0.146 0.000 1.156 3 Y CA 2.248 60.461 58.100 0.189 0.000 1.182 3 Y CB -1.280 37.247 38.460 0.111 0.000 0.979 3 Y HN 0.874 nan 8.280 nan 0.000 0.521 4 K N 0.393 120.933 120.400 0.233 0.000 2.057 4 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 4 K C 1.751 178.391 176.600 0.067 0.000 1.049 4 K CA 1.927 58.288 56.287 0.123 0.000 0.931 4 K CB -1.137 31.406 32.500 0.071 0.000 0.714 4 K HN 0.306 nan 8.250 nan 0.000 0.440 5 D N -0.661 119.744 120.400 0.009 0.000 2.133 5 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 5 D C 1.728 177.939 176.300 -0.149 0.000 0.997 5 D CA 1.418 55.346 54.000 -0.121 0.000 0.840 5 D CB -0.282 40.363 40.800 -0.259 0.000 0.947 5 D HN 0.658 nan 8.370 nan 0.000 0.452 6 Y N -0.181 120.148 120.300 0.049 0.000 2.420 6 Y HA 0.006 4.556 4.550 -0.000 0.000 0.292 6 Y C 2.366 178.268 175.900 0.004 0.000 1.119 6 Y CA 1.356 59.470 58.100 0.022 0.000 1.229 6 Y CB -0.014 38.454 38.460 0.014 0.000 1.026 6 Y HN 0.086 nan 8.280 nan 0.000 0.554 7 T N -6.708 107.941 114.554 0.159 0.000 2.966 7 T HA 0.398 4.748 4.350 -0.001 0.000 0.254 7 T C 1.816 176.554 174.700 0.063 0.000 0.961 7 T CA 0.416 62.570 62.100 0.089 0.000 0.915 7 T CB 0.283 69.196 68.868 0.076 0.000 1.186 7 T HN 0.268 nan 8.240 nan 0.000 0.505 8 G N 1.795 110.635 108.800 0.066 0.000 2.212 8 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.266 8 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.266 8 G C -0.058 174.877 174.900 0.058 0.000 0.978 8 G CA 0.499 45.629 45.100 0.050 0.000 0.632 8 G HN 0.653 nan 8.290 nan 0.000 0.537 9 L N 1.411 122.680 121.223 0.076 0.000 2.331 9 L HA 0.544 4.884 4.340 -0.001 0.000 0.275 9 L C 0.326 177.265 176.870 0.115 0.000 1.022 9 L CA -1.005 53.886 54.840 0.084 0.000 0.812 9 L CB 1.312 43.422 42.059 0.085 0.000 1.257 9 L HN 0.325 nan 8.230 nan 0.000 0.435 10 D N 0.583 121.041 120.400 0.097 0.000 2.358 10 D HA 0.050 4.689 4.640 -0.001 0.000 0.244 10 D C 0.931 177.316 176.300 0.142 0.000 1.163 10 D CA -0.524 53.539 54.000 0.104 0.000 0.945 10 D CB 0.838 41.672 40.800 0.057 0.000 1.152 10 D HN 0.427 nan 8.370 nan 0.000 0.451 11 R N -0.176 120.412 120.500 0.146 0.000 2.117 11 R HA -0.162 4.177 4.340 -0.001 0.000 0.243 11 R C 1.519 177.905 176.300 0.142 0.000 1.143 11 R CA 1.893 58.115 56.100 0.203 0.000 0.968 11 R CB -0.460 29.878 30.300 0.063 0.000 0.863 11 R HN 0.650 nan 8.270 nan 0.000 0.444 12 T N 0.332 114.938 114.554 0.086 0.000 2.746 12 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 12 T C 1.427 176.163 174.700 0.061 0.000 1.039 12 T CA 1.641 63.782 62.100 0.068 0.000 1.142 12 T CB -0.141 68.754 68.868 0.044 0.000 0.866 12 T HN 0.451 nan 8.240 nan 0.000 0.444 13 E N 0.730 120.967 120.200 0.062 0.000 2.107 13 E HA 0.039 4.389 4.350 -0.001 0.000 0.191 13 E C 2.246 178.879 176.600 0.054 0.000 0.982 13 E CA 0.523 56.952 56.400 0.049 0.000 0.809 13 E CB -0.263 29.470 29.700 0.055 0.000 0.756 13 E HN 0.361 nan 8.360 nan 0.000 0.459 14 L N 0.740 122.022 121.223 0.098 0.000 2.042 14 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 14 L C 2.395 179.332 176.870 0.112 0.000 1.076 14 L CA 1.019 55.930 54.840 0.119 0.000 0.749 14 L CB -0.244 41.913 42.059 0.164 0.000 0.893 14 L HN 0.217 nan 8.230 nan 0.000 0.432 15 L N -1.541 119.759 121.223 0.129 0.000 2.141 15 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 15 L C 2.660 179.501 176.870 -0.049 0.000 1.094 15 L CA 0.785 55.736 54.840 0.185 0.000 0.763 15 L CB -0.304 41.904 42.059 0.249 0.000 0.908 15 L HN 0.187 nan 8.230 nan 0.000 0.437 16 S N -0.734 114.878 115.700 -0.147 0.000 2.345 16 S HA -0.222 4.247 4.470 -0.001 0.000 0.220 16 S C 2.229 176.402 174.600 -0.711 0.000 1.031 16 S CA 1.544 59.489 58.200 -0.426 0.000 0.996 16 S CB -0.044 62.993 63.200 -0.272 0.000 0.882 16 S HN 0.234 nan 8.310 nan 0.000 0.445 17 K N 1.036 121.241 120.400 -0.324 0.000 2.063 17 K HA -0.060 4.260 4.320 -0.001 0.000 0.208 17 K C 2.047 178.554 176.600 -0.154 0.000 1.048 17 K CA 1.406 57.597 56.287 -0.161 0.000 0.928 17 K CB -1.027 31.516 32.500 0.072 0.000 0.713 17 K HN 0.335 nan 8.250 nan 0.000 0.442 18 V N 0.704 120.575 119.914 -0.071 0.000 2.358 18 V HA -0.133 3.987 4.120 -0.001 0.000 0.246 18 V C 2.738 178.724 176.094 -0.181 0.000 1.047 18 V CA 2.340 64.626 62.300 -0.024 0.000 1.035 18 V CB -0.696 31.267 31.823 0.234 0.000 0.658 18 V HN 0.499 nan 8.190 nan 0.000 0.452 19 R N -0.995 119.180 120.500 -0.542 0.000 2.105 19 R HA -0.146 4.194 4.340 -0.001 0.000 0.239 19 R C 1.281 177.373 176.300 -0.346 0.000 1.135 19 R CA 1.085 56.648 56.100 -0.894 0.000 0.967 19 R CB -0.186 29.385 30.300 -1.216 0.000 0.861 19 R HN 0.545 nan 8.270 nan 0.000 0.442 24 D N 1.106 121.555 120.400 0.082 0.000 2.123 24 D HA -0.086 4.553 4.640 -0.001 0.000 0.196 24 D C 1.614 178.008 176.300 0.156 0.000 0.992 24 D CA 1.661 55.741 54.000 0.134 0.000 0.833 24 D CB -0.125 40.733 40.800 0.096 0.000 0.954 24 D HN 0.659 nan 8.370 nan 0.000 0.455 25 K N 0.253 120.713 120.400 0.100 0.000 2.097 25 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 25 K C 2.082 178.743 176.600 0.103 0.000 1.049 25 K CA 0.942 57.277 56.287 0.080 0.000 0.933 25 K CB 0.188 32.715 32.500 0.045 0.000 0.717 25 K HN -0.151 nan 8.250 nan 0.000 0.442 26 R N -0.407 120.162 120.500 0.115 0.000 2.090 26 R HA -0.036 4.304 4.340 -0.001 0.000 0.228 26 R C 1.923 178.346 176.300 0.204 0.000 1.110 26 R CA 1.148 57.334 56.100 0.144 0.000 0.973 26 R CB -0.627 29.732 30.300 0.099 0.000 0.869 26 R HN 0.221 nan 8.270 nan 0.000 0.440 27 F N 1.517 121.495 119.950 0.048 0.000 2.134 27 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 27 F C 1.617 177.444 175.800 0.045 0.000 1.097 27 F CA 1.408 59.428 58.000 0.033 0.000 1.264 27 F CB -0.302 38.707 39.000 0.015 0.000 1.001 27 F HN 0.028 nan 8.300 nan 0.000 0.479 28 N N -0.331 118.380 118.700 0.019 0.000 2.149 28 N HA -0.256 4.484 4.740 -0.001 0.000 0.188 28 N C 1.862 177.321 175.510 -0.085 0.000 1.019 28 N CA 1.599 54.604 53.050 -0.075 0.000 0.857 28 N CB -0.820 37.681 38.487 0.023 0.000 0.997 28 N HN 0.504 nan 8.380 nan 0.000 0.426 29 H N 1.038 120.059 119.070 -0.082 0.000 2.319 29 H HA 0.000 4.556 4.556 -0.000 0.000 0.299 29 H C 1.945 177.249 175.328 -0.039 0.000 1.092 29 H CA 1.630 57.641 56.048 -0.062 0.000 1.302 29 H CB -0.370 29.387 29.762 -0.007 0.000 1.373 29 H HN -0.105 nan 8.280 nan 0.000 0.497 30 V N 0.795 120.569 119.914 -0.234 0.000 2.407 30 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 30 V C 2.769 178.712 176.094 -0.252 0.000 1.055 30 V CA 1.796 63.958 62.300 -0.229 0.000 1.049 30 V CB -0.638 31.127 31.823 -0.097 0.000 0.662 30 V HN 0.422 nan 8.190 nan 0.000 0.455 31 L N 0.182 121.193 121.223 -0.354 0.000 2.046 31 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 31 L C 2.655 179.454 176.870 -0.119 0.000 1.077 31 L CA 1.772 56.451 54.840 -0.269 0.000 0.747 31 L CB -1.182 40.684 42.059 -0.321 0.000 0.896 31 L HN 0.472 nan 8.230 nan 0.000 0.432 32 G N -0.400 108.333 108.800 -0.112 0.000 2.440 32 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 32 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 32 G C 1.579 176.436 174.900 -0.072 0.000 1.154 32 G CA 0.962 46.047 45.100 -0.026 0.000 0.767 32 G HN 0.206 nan 8.290 nan 0.000 0.552 33 V N 0.644 120.433 119.914 -0.207 0.000 2.358 33 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 33 V C 2.551 178.577 176.094 -0.113 0.000 1.047 33 V CA 2.133 64.311 62.300 -0.205 0.000 1.035 33 V CB -0.390 31.217 31.823 -0.361 0.000 0.658 33 V HN 0.561 nan 8.190 nan 0.000 0.452 34 E N 0.633 120.786 120.200 -0.079 0.000 2.070 34 E HA -0.313 4.037 4.350 -0.001 0.000 0.197 34 E C 2.475 179.076 176.600 0.003 0.000 1.004 34 E CA 1.860 58.249 56.400 -0.018 0.000 0.805 34 E CB -0.173 29.532 29.700 0.009 0.000 0.744 34 E HN 0.498 nan 8.360 nan 0.000 0.451 35 R N 0.082 120.581 120.500 -0.001 0.000 2.083 35 R HA -0.177 4.162 4.340 -0.001 0.000 0.237 35 R C 2.217 178.524 176.300 0.012 0.000 1.137 35 R CA 1.585 57.691 56.100 0.010 0.000 0.951 35 R CB -0.362 29.952 30.300 0.023 0.000 0.851 35 R HN 0.213 nan 8.270 nan 0.000 0.434 36 A N 0.383 123.209 122.820 0.011 0.000 1.968 36 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 36 A C 2.280 179.871 177.584 0.011 0.000 1.169 36 A CA 1.390 53.435 52.037 0.013 0.000 0.638 36 A CB -0.498 18.509 19.000 0.011 0.000 0.812 36 A HN 0.556 nan 8.150 nan 0.000 0.446 37 A N -0.067 122.751 122.820 -0.003 0.000 1.929 37 A HA 0.032 4.352 4.320 -0.001 0.000 0.216 37 A C 2.057 179.667 177.584 0.043 0.000 1.176 37 A CA 1.256 53.297 52.037 0.006 0.000 0.628 37 A CB -0.516 18.469 19.000 -0.024 0.000 0.816 37 A HN 0.468 nan 8.150 nan 0.000 0.444 38 I N -0.250 120.347 120.570 0.044 0.000 2.226 38 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 38 I C 2.433 178.574 176.117 0.040 0.000 1.100 38 I CA 1.655 62.988 61.300 0.056 0.000 1.374 38 I CB -0.448 37.581 38.000 0.049 0.000 1.057 38 I HN 0.403 nan 8.210 nan 0.000 0.413 39 E N 0.827 121.040 120.200 0.023 0.000 2.085 39 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 39 E C 2.300 178.906 176.600 0.009 0.000 0.994 39 E CA 1.180 57.583 56.400 0.005 0.000 0.801 39 E CB -0.142 29.555 29.700 -0.005 0.000 0.743 39 E HN 0.460 nan 8.360 nan 0.000 0.453 40 L N 0.446 121.701 121.223 0.053 0.000 2.093 40 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 40 L C 2.563 179.530 176.870 0.160 0.000 1.085 40 L CA 0.835 55.751 54.840 0.127 0.000 0.755 40 L CB -0.481 41.674 42.059 0.159 0.000 0.904 40 L HN 0.170 nan 8.230 nan 0.000 0.435 41 A N 0.096 122.998 122.820 0.136 0.000 1.877 41 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 41 A C 2.161 179.821 177.584 0.126 0.000 1.186 41 A CA 1.702 53.853 52.037 0.191 0.000 0.620 41 A CB -0.444 18.683 19.000 0.212 0.000 0.822 41 A HN 0.431 nan 8.150 nan 0.000 0.443 42 E N -0.912 119.319 120.200 0.051 0.000 2.051 42 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 42 E C 2.317 178.880 176.600 -0.062 0.000 0.991 42 E CA 1.250 57.650 56.400 0.000 0.000 0.799 42 E CB -0.186 29.503 29.700 -0.018 0.000 0.748 42 E HN 0.596 nan 8.360 nan 0.000 0.449 43 R N -0.127 120.284 120.500 -0.149 0.000 2.105 43 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 43 R C 0.822 176.811 176.300 -0.518 0.000 1.135 43 R CA 1.401 57.260 56.100 -0.401 0.000 0.967 43 R CB 0.045 29.963 30.300 -0.636 0.000 0.861 43 R HN 0.203 nan 8.270 nan 0.000 0.442 44 Y N -1.092 119.233 120.300 0.042 0.000 2.660 44 Y HA 0.340 4.889 4.550 -0.000 0.000 0.254 44 Y C 0.848 176.800 175.900 0.087 0.000 1.176 44 Y CA -0.070 58.060 58.100 0.050 0.000 1.195 44 Y CB 1.167 39.647 38.460 0.032 0.000 1.190 44 Y HN 0.305 nan 8.280 nan 0.000 0.535 45 G N 0.000 108.891 108.800 0.151 0.000 2.176 45 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.252 45 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.252 45 G C -0.315 174.674 174.900 0.148 0.000 1.024 45 G CA 0.053 45.224 45.100 0.118 0.000 0.755 45 G HN 0.407 nan 8.290 nan 0.000 0.507 46 Y N 0.596 120.937 120.300 0.068 0.000 2.457 46 Y HA 0.531 5.080 4.550 -0.000 0.000 0.333 46 Y C 0.479 176.408 175.900 0.049 0.000 1.119 46 Y CA -1.115 57.020 58.100 0.058 0.000 1.143 46 Y CB 1.322 39.821 38.460 0.065 0.000 1.230 46 Y HN 0.153 nan 8.280 nan 0.000 0.469 47 D N 3.932 123.974 120.400 -0.596 0.000 2.426 47 D HA -0.053 4.587 4.640 -0.001 0.000 0.261 47 D C 0.382 176.704 176.300 0.038 0.000 1.245 47 D CA 0.617 54.461 54.000 -0.260 0.000 0.917 47 D CB 0.868 41.453 40.800 -0.359 0.000 1.123 47 D HN 0.709 nan 8.370 nan 0.000 0.508 48 K N 2.883 123.326 120.400 0.072 0.000 2.148 48 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 48 K C 1.712 178.408 176.600 0.160 0.000 1.050 48 K CA 0.760 57.119 56.287 0.120 0.000 0.942 48 K CB 0.329 32.875 32.500 0.077 0.000 0.724 48 K HN 0.410 nan 8.250 nan 0.000 0.446 49 E N 1.297 121.600 120.200 0.171 0.000 2.047 49 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 49 E C 1.813 178.544 176.600 0.218 0.000 0.987 49 E CA 1.226 57.802 56.400 0.294 0.000 0.799 49 E CB -0.066 29.833 29.700 0.330 0.000 0.752 49 E HN 0.282 nan 8.360 nan 0.000 0.449 50 K N 0.727 121.184 120.400 0.095 0.000 2.026 50 K HA -0.084 4.236 4.320 -0.001 0.000 0.208 50 K C 2.203 178.809 176.600 0.010 0.000 1.048 50 K CA 1.284 57.532 56.287 -0.065 0.000 0.929 50 K CB -0.174 32.361 32.500 0.058 0.000 0.713 50 K HN 0.067 nan 8.250 nan 0.000 0.439 51 A N 1.025 123.937 122.820 0.153 0.000 1.877 51 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 51 A C 2.413 180.017 177.584 0.033 0.000 1.186 51 A CA 1.992 54.085 52.037 0.093 0.000 0.620 51 A CB -1.242 17.851 19.000 0.155 0.000 0.822 51 A HN 0.446 nan 8.150 nan 0.000 0.443 52 G N -0.356 108.503 108.800 0.099 0.000 2.418 52 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.217 52 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.217 52 G C 1.482 176.355 174.900 -0.044 0.000 1.158 52 G CA 1.240 46.419 45.100 0.131 0.000 0.771 52 G HN 0.437 nan 8.290 nan 0.000 0.545 53 L N 1.437 122.495 121.223 -0.276 0.000 2.027 53 L HA 0.180 4.519 4.340 -0.001 0.000 0.206 53 L C 3.100 179.787 176.870 -0.304 0.000 1.074 53 L CA 2.113 56.588 54.840 -0.609 0.000 0.745 53 L CB -0.958 40.668 42.059 -0.722 0.000 0.898 53 L HN 0.244 nan 8.230 nan 0.000 0.433 54 A N -0.523 122.172 122.820 -0.208 0.000 1.908 54 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 54 A C 2.446 179.986 177.584 -0.072 0.000 1.181 54 A CA 2.047 54.004 52.037 -0.133 0.000 0.627 54 A CB -1.203 17.730 19.000 -0.111 0.000 0.818 54 A HN 0.571 nan 8.150 nan 0.000 0.445 55 A N -0.735 122.040 122.820 -0.074 0.000 1.902 55 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 55 A C 2.118 179.756 177.584 0.091 0.000 1.181 55 A CA 1.718 53.727 52.037 -0.046 0.000 0.623 55 A CB -0.571 18.377 19.000 -0.086 0.000 0.818 55 A HN 0.672 nan 8.150 nan 0.000 0.443 56 L N -0.566 120.660 121.223 0.003 0.000 2.141 56 L HA 0.002 4.341 4.340 -0.001 0.000 0.209 56 L C 1.914 178.818 176.870 0.057 0.000 1.094 56 L CA 1.581 56.435 54.840 0.023 0.000 0.763 56 L CB -0.265 41.782 42.059 -0.019 0.000 0.908 56 L HN 0.386 nan 8.230 nan 0.000 0.437 57 L N -0.670 120.564 121.223 0.019 0.000 2.567 57 L HA -0.012 4.327 4.340 -0.001 0.000 0.225 57 L C 2.352 179.231 176.870 0.015 0.000 1.119 57 L CA 0.255 55.115 54.840 0.033 0.000 0.871 57 L CB -0.768 41.249 42.059 -0.070 0.000 1.036 57 L HN 0.477 nan 8.230 nan 0.000 0.459 58 H N -0.963 118.051 119.070 -0.095 0.000 2.421 58 H HA -0.116 4.440 4.556 -0.001 0.000 0.298 58 H C 0.351 175.571 175.328 -0.181 0.000 1.087 58 H CA 1.131 57.032 56.048 -0.245 0.000 1.330 58 H CB -0.014 29.482 29.762 -0.444 0.000 1.388 58 H HN 0.241 nan 8.280 nan 0.000 0.526 59 D N -0.024 119.936 120.400 -0.732 0.000 2.463 59 D HA 0.015 4.654 4.640 -0.001 0.000 0.224 59 D C 1.250 177.565 176.300 0.024 0.000 1.174 59 D CA -0.383 53.458 54.000 -0.265 0.000 0.829 59 D CB -0.456 40.125 40.800 -0.365 0.000 0.993 59 D HN 0.305 nan 8.370 nan 0.000 0.497 60 Y N 1.912 122.182 120.300 -0.051 0.000 2.181 60 Y HA -0.317 4.232 4.550 -0.001 0.000 0.284 60 Y C 1.868 177.810 175.900 0.071 0.000 1.179 60 Y CA 2.089 60.200 58.100 0.017 0.000 1.179 60 Y CB 0.226 38.692 38.460 0.010 0.000 0.973 60 Y HN 0.064 nan 8.280 nan 0.000 0.519 61 A N -1.200 121.811 122.820 0.317 0.000 2.423 61 A HA 0.155 4.474 4.320 -0.001 0.000 0.246 61 A C 1.756 179.560 177.584 0.367 0.000 1.278 61 A CA 0.293 52.517 52.037 0.312 0.000 0.903 61 A CB -0.372 18.886 19.000 0.429 0.000 0.997 61 A HN 0.321 nan 8.150 nan 0.000 0.510 62 K N 1.330 121.870 120.400 0.233 0.000 2.113 62 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 62 K C 1.006 177.667 176.600 0.101 0.000 1.047 62 K CA 2.111 58.439 56.287 0.069 0.000 0.928 62 K CB -0.128 32.337 32.500 -0.059 0.000 0.716 62 K HN 0.590 nan 8.250 nan 0.000 0.446 63 E N 0.138 120.390 120.200 0.087 0.000 2.499 63 E HA 0.123 4.473 4.350 -0.001 0.000 0.199 63 E C -0.435 176.202 176.600 0.063 0.000 1.016 63 E CA -0.317 56.124 56.400 0.068 0.000 0.933 63 E CB 0.245 29.956 29.700 0.019 0.000 1.050 63 E HN 0.193 nan 8.360 nan 0.000 0.462 64 L N 1.987 123.249 121.223 0.065 0.000 2.467 64 L HA 0.057 4.396 4.340 -0.001 0.000 0.270 64 L C 1.070 177.960 176.870 0.032 0.000 1.205 64 L CA -0.140 54.637 54.840 -0.104 0.000 0.828 64 L CB 0.344 42.062 42.059 -0.568 0.000 1.101 64 L HN 0.140 nan 8.230 nan 0.000 0.479 65 S N -0.028 115.662 115.700 -0.016 0.000 2.585 65 S HA 0.032 4.502 4.470 -0.001 0.000 0.273 65 S C 0.616 175.340 174.600 0.207 0.000 1.339 65 S CA -0.759 57.495 58.200 0.090 0.000 1.028 65 S CB 1.185 64.408 63.200 0.038 0.000 0.906 65 S HN 0.570 nan 8.310 nan 0.000 0.528 66 D N 1.386 121.979 120.400 0.323 0.000 2.123 66 D HA -0.108 4.532 4.640 -0.001 0.000 0.196 66 D C 1.270 177.710 176.300 0.232 0.000 0.992 66 D CA 1.608 55.888 54.000 0.467 0.000 0.833 66 D CB -0.479 40.574 40.800 0.422 0.000 0.954 66 D HN 0.687 nan 8.370 nan 0.000 0.455 67 D N 0.316 120.790 120.400 0.123 0.000 2.144 67 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 67 D C 1.891 178.179 176.300 -0.020 0.000 0.984 67 D CA 0.707 54.731 54.000 0.041 0.000 0.834 67 D CB -0.167 40.651 40.800 0.030 0.000 0.955 67 D HN 0.334 nan 8.370 nan 0.000 0.465 68 E N -0.935 119.228 120.200 -0.062 0.000 2.077 68 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 68 E C 1.737 178.224 176.600 -0.188 0.000 0.989 68 E CA 0.700 57.009 56.400 -0.152 0.000 0.800 68 E CB -0.051 29.508 29.700 -0.235 0.000 0.746 68 E HN 0.211 nan 8.360 nan 0.000 0.452 69 F N 0.545 120.435 119.950 -0.101 0.000 2.146 69 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 69 F C 2.119 177.666 175.800 -0.422 0.000 1.096 69 F CA 0.891 58.725 58.000 -0.277 0.000 1.275 69 F CB -0.358 38.342 39.000 -0.501 0.000 1.008 69 F HN 0.042 nan 8.300 nan 0.000 0.480 70 L N -0.667 120.424 121.223 -0.220 0.000 2.056 70 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 70 L C 2.570 179.378 176.870 -0.105 0.000 1.078 70 L CA 1.190 55.910 54.840 -0.201 0.000 0.749 70 L CB -0.587 41.405 42.059 -0.112 0.000 0.901 70 L HN 0.018 nan 8.230 nan 0.000 0.433 71 R N 0.071 120.524 120.500 -0.079 0.000 2.091 71 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 71 R C 2.305 178.554 176.300 -0.086 0.000 1.136 71 R CA 1.353 57.407 56.100 -0.077 0.000 0.959 71 R CB -0.498 29.762 30.300 -0.067 0.000 0.856 71 R HN 0.328 nan 8.270 nan 0.000 0.437 72 L N 0.310 121.516 121.223 -0.028 0.000 2.083 72 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 72 L C 2.356 179.256 176.870 0.051 0.000 1.083 72 L CA 1.159 56.047 54.840 0.081 0.000 0.752 72 L CB -0.320 41.888 42.059 0.248 0.000 0.899 72 L HN 0.202 nan 8.230 nan 0.000 0.433 73 I N -0.414 120.158 120.570 0.004 0.000 2.202 73 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 73 I C 2.149 178.237 176.117 -0.048 0.000 1.091 73 I CA 1.150 62.449 61.300 -0.002 0.000 1.368 73 I CB -0.384 37.585 38.000 -0.051 0.000 1.058 73 I HN 0.237 nan 8.210 nan 0.000 0.410 74 D N 1.020 121.374 120.400 -0.076 0.000 2.092 74 D HA -0.248 4.391 4.640 -0.001 0.000 0.193 74 D C 2.063 178.270 176.300 -0.155 0.000 0.994 74 D CA 1.429 55.375 54.000 -0.090 0.000 0.828 74 D CB -0.300 40.450 40.800 -0.084 0.000 0.963 74 D HN 0.266 nan 8.370 nan 0.000 0.450 75 K N -0.879 119.369 120.400 -0.254 0.000 2.097 75 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 75 K C 1.365 177.614 176.600 -0.584 0.000 1.050 75 K CA 1.149 57.159 56.287 -0.462 0.000 0.938 75 K CB 0.067 32.174 32.500 -0.656 0.000 0.718 75 K HN 0.173 nan 8.250 nan 0.000 0.442 76 Y N -1.125 119.019 120.300 -0.260 0.000 2.526 76 Y HA 0.266 4.816 4.550 -0.001 0.000 0.265 76 Y C 0.590 176.254 175.900 -0.394 0.000 1.092 76 Y CA -0.178 57.647 58.100 -0.459 0.000 1.277 76 Y CB 0.984 38.812 38.460 -1.052 0.000 1.228 76 Y HN 0.014 nan 8.280 nan 0.000 0.507 77 Q N 0.962 120.707 119.800 -0.092 0.000 3.449 77 Q HA 0.254 4.594 4.340 -0.001 0.000 0.272 77 Q C -2.915 173.112 176.000 0.046 0.000 0.787 77 Q CA -1.694 54.119 55.803 0.017 0.000 0.904 77 Q CB 0.968 29.794 28.738 0.147 0.000 1.536 77 Q HN -0.030 nan 8.270 nan 0.000 0.387 78 P HA -0.003 nan 4.420 nan 0.000 0.258 78 P C -0.928 176.406 177.300 0.057 0.000 1.187 78 P CA 0.778 63.891 63.100 0.023 0.000 0.767 78 P CB 0.349 32.051 31.700 0.004 0.000 0.770 79 D N 4.649 125.097 120.400 0.080 0.000 2.613 79 D HA 0.201 4.841 4.640 -0.001 0.000 0.230 79 D C -2.204 174.174 176.300 0.130 0.000 1.365 79 D CA -2.109 51.957 54.000 0.110 0.000 0.976 79 D CB 1.520 42.405 40.800 0.142 0.000 1.415 79 D HN -0.004 nan 8.370 nan 0.000 0.589 80 P HA 0.018 nan 4.420 nan 0.000 0.221 80 P C 0.682 178.081 177.300 0.165 0.000 1.150 80 P CA 0.580 63.750 63.100 0.117 0.000 0.800 80 P CB 0.623 32.372 31.700 0.083 0.000 0.787 81 D N -0.384 120.130 120.400 0.190 0.000 2.084 81 D HA -0.111 4.528 4.640 -0.001 0.000 0.196 81 D C 1.941 178.498 176.300 0.428 0.000 0.985 81 D CA 0.782 54.938 54.000 0.261 0.000 0.826 81 D CB -0.968 39.983 40.800 0.251 0.000 0.978 81 D HN -0.024 nan 8.370 nan 0.000 0.456 82 L N 1.666 123.140 121.223 0.419 0.000 2.064 82 L HA -0.238 4.102 4.340 -0.001 0.000 0.216 82 L C 1.886 179.168 176.870 0.687 0.000 1.077 82 L CA 1.840 56.999 54.840 0.532 0.000 0.766 82 L CB -0.486 41.787 42.059 0.356 0.000 0.890 82 L HN -0.062 nan 8.230 nan 0.000 0.435 83 K N -0.838 119.842 120.400 0.466 0.000 2.281 83 K HA -0.164 4.156 4.320 -0.001 0.000 0.203 83 K C 1.709 178.593 176.600 0.474 0.000 1.046 83 K CA 1.045 57.611 56.287 0.466 0.000 0.938 83 K CB -0.076 32.567 32.500 0.237 0.000 0.737 83 K HN 0.378 nan 8.250 nan 0.000 0.458 84 K N -0.726 119.867 120.400 0.321 0.000 2.432 84 K HA -0.063 4.256 4.320 -0.001 0.000 0.196 84 K C 0.678 177.195 176.600 -0.139 0.000 1.038 84 K CA 0.604 56.924 56.287 0.054 0.000 0.986 84 K CB 0.128 32.574 32.500 -0.090 0.000 0.782 84 K HN 0.109 nan 8.250 nan 0.000 0.485 85 W N 0.874 122.188 121.300 0.024 0.000 1.836 85 W HA 0.392 5.051 4.660 -0.001 0.000 0.628 85 W C 1.061 177.087 176.519 -0.822 0.000 1.626 85 W CA -0.090 57.085 57.345 -0.283 0.000 1.714 85 W CB -0.340 28.963 29.460 -0.261 0.000 3.166 85 W HN -0.004 nan 8.180 nan 0.000 0.772 86 G N -1.208 106.963 108.800 -1.047 0.000 2.731 86 G HA2 0.045 4.005 3.960 -0.001 0.000 0.309 86 G HA3 0.045 4.005 3.960 -0.001 0.000 0.309 86 G C 0.038 174.119 174.900 -1.364 0.000 1.273 86 G CA -0.285 43.885 45.100 -1.549 0.000 0.798 86 G HN 0.350 nan 8.290 nan 0.000 0.509 87 N N 0.002 118.333 118.700 -0.615 0.000 2.094 87 N HA -0.180 4.560 4.740 -0.001 0.000 0.191 87 N C 1.750 177.208 175.510 -0.086 0.000 1.023 87 N CA 1.884 54.812 53.050 -0.203 0.000 0.857 87 N CB -0.193 38.295 38.487 0.002 0.000 1.013 87 N HN 0.399 nan 8.380 nan 0.000 0.426 88 N N 0.908 119.539 118.700 -0.115 0.000 2.061 88 N HA -0.133 4.607 4.740 -0.001 0.000 0.193 88 N C 1.721 177.174 175.510 -0.095 0.000 1.030 88 N CA 0.971 54.022 53.050 0.002 0.000 0.856 88 N CB -0.349 38.107 38.487 -0.052 0.000 1.023 88 N HN 0.344 nan 8.380 nan 0.000 0.424 89 I N -0.673 119.703 120.570 -0.324 0.000 2.400 89 I HA -0.113 4.057 4.170 -0.001 0.000 0.248 89 I C 1.977 177.897 176.117 -0.328 0.000 1.109 89 I CA 0.414 61.410 61.300 -0.507 0.000 1.425 89 I CB -1.210 36.332 38.000 -0.763 0.000 1.094 89 I HN 0.161 nan 8.210 nan 0.000 0.425 90 W N 2.164 123.238 121.300 -0.377 0.000 2.388 90 W HA -0.159 4.501 4.660 -0.000 0.000 0.294 90 W C 2.888 179.139 176.519 -0.448 0.000 1.212 90 W CA 1.401 58.430 57.345 -0.527 0.000 1.271 90 W CB -1.545 27.298 29.460 -1.028 0.000 1.126 90 W HN 0.441 nan 8.180 nan 0.000 0.535 91 H N -1.619 117.359 119.070 -0.153 0.000 2.457 91 H HA 0.016 4.572 4.556 -0.001 0.000 0.294 91 H C 2.114 177.577 175.328 0.226 0.000 1.064 91 H CA 1.730 57.864 56.048 0.142 0.000 1.330 91 H CB -0.911 28.985 29.762 0.224 0.000 1.395 91 H HN 0.103 nan 8.280 nan 0.000 0.541 92 G N 1.442 110.011 108.800 -0.384 0.000 2.471 92 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.211 92 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.211 92 G C 2.001 176.830 174.900 -0.118 0.000 1.194 92 G CA 0.403 45.399 45.100 -0.174 0.000 0.816 92 G HN 0.325 nan 8.290 nan 0.000 0.545 93 L N 0.324 121.447 121.223 -0.168 0.000 2.083 93 L HA -0.040 4.299 4.340 -0.001 0.000 0.209 93 L C 2.736 179.535 176.870 -0.118 0.000 1.083 93 L CA 0.586 55.349 54.840 -0.128 0.000 0.752 93 L CB -0.184 41.811 42.059 -0.107 0.000 0.899 93 L HN 0.117 nan 8.230 nan 0.000 0.433 94 V N -1.056 118.864 119.914 0.011 0.000 3.125 94 V HA 0.084 4.203 4.120 -0.001 0.000 0.249 94 V C 2.490 178.696 176.094 0.186 0.000 1.113 94 V CA 1.061 63.449 62.300 0.145 0.000 1.106 94 V CB -0.366 31.628 31.823 0.284 0.000 0.768 94 V HN 0.460 nan 8.190 nan 0.000 0.468 95 G N 2.030 110.994 108.800 0.272 0.000 2.475 95 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 95 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 95 G C 1.515 176.444 174.900 0.048 0.000 1.125 95 G CA 1.461 46.732 45.100 0.286 0.000 0.755 95 G HN 0.693 nan 8.290 nan 0.000 0.565 96 I N -2.730 117.745 120.570 -0.158 0.000 2.530 96 I HA -0.144 4.026 4.170 -0.001 0.000 0.257 96 I C 2.288 178.236 176.117 -0.281 0.000 1.179 96 I CA 1.050 62.196 61.300 -0.257 0.000 1.440 96 I CB -0.518 37.278 38.000 -0.339 0.000 1.087 96 I HN 0.070 nan 8.210 nan 0.000 0.440 97 Y N 1.573 121.829 120.300 -0.074 0.000 2.263 97 Y HA -0.098 4.452 4.550 -0.001 0.000 0.292 97 Y C 2.625 178.441 175.900 -0.140 0.000 1.130 97 Y CA 1.260 59.218 58.100 -0.236 0.000 1.179 97 Y CB -0.858 37.419 38.460 -0.304 0.000 0.998 97 Y HN 0.121 nan 8.280 nan 0.000 0.532 98 K N 1.122 121.597 120.400 0.125 0.000 2.026 98 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 98 K C 1.800 178.408 176.600 0.014 0.000 1.048 98 K CA 1.526 57.885 56.287 0.119 0.000 0.929 98 K CB -0.844 31.761 32.500 0.175 0.000 0.713 98 K HN 0.337 nan 8.250 nan 0.000 0.439 99 I N 0.729 121.227 120.570 -0.120 0.000 2.163 99 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 99 I C 2.393 178.363 176.117 -0.244 0.000 1.085 99 I CA 1.584 62.646 61.300 -0.396 0.000 1.347 99 I CB -0.274 37.495 38.000 -0.384 0.000 1.044 99 I HN 0.322 nan 8.210 nan 0.000 0.408 100 Q N 0.204 119.917 119.800 -0.144 0.000 2.167 100 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 100 Q C 2.070 178.036 176.000 -0.057 0.000 0.970 100 Q CA 1.201 56.946 55.803 -0.097 0.000 0.855 100 Q CB -0.092 28.594 28.738 -0.087 0.000 0.911 100 Q HN 0.540 nan 8.270 nan 0.000 0.438 101 E N 0.629 120.812 120.200 -0.028 0.000 2.077 101 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 101 E C 1.146 177.764 176.600 0.030 0.000 0.989 101 E CA 1.196 57.614 56.400 0.031 0.000 0.800 101 E CB 0.111 29.866 29.700 0.091 0.000 0.746 101 E HN 0.327 nan 8.360 nan 0.000 0.452 102 D N -0.531 119.878 120.400 0.014 0.000 2.305 102 D HA 0.116 4.755 4.640 -0.001 0.000 0.206 102 D C 0.330 176.634 176.300 0.007 0.000 0.974 102 D CA 0.549 54.577 54.000 0.046 0.000 0.871 102 D CB 0.489 41.372 40.800 0.139 0.000 0.947 102 D HN 0.031 nan 8.370 nan 0.000 0.516 103 L N -0.423 120.765 121.223 -0.059 0.000 2.333 103 L HA 0.595 4.935 4.340 -0.001 0.000 0.263 103 L C 0.194 177.044 176.870 -0.034 0.000 1.014 103 L CA -1.174 53.635 54.840 -0.052 0.000 0.820 103 L CB 2.101 44.092 42.059 -0.114 0.000 1.352 103 L HN -0.305 nan 8.230 nan 0.000 0.421 104 A N 2.279 125.094 122.820 -0.008 0.000 2.929 104 A HA 0.314 4.633 4.320 -0.001 0.000 0.279 104 A C 0.030 177.620 177.584 0.009 0.000 1.418 104 A CA 0.014 52.054 52.037 0.004 0.000 1.035 104 A CB -0.711 18.299 19.000 0.017 0.000 1.047 104 A HN 0.556 nan 8.150 nan 0.000 0.609 105 I N -0.708 119.855 120.570 -0.011 0.000 2.353 105 I HA 0.271 4.441 4.170 -0.001 0.000 0.293 105 I C 0.567 176.685 176.117 0.001 0.000 0.992 105 I CA -0.279 61.023 61.300 0.003 0.000 1.268 105 I CB 1.458 39.435 38.000 -0.037 0.000 1.387 105 I HN -0.001 nan 8.210 nan 0.000 0.478 106 K N 3.498 123.918 120.400 0.033 0.000 2.481 106 K HA 0.143 4.463 4.320 -0.001 0.000 0.210 106 K C -0.382 176.242 176.600 0.040 0.000 1.161 106 K CA -0.264 56.039 56.287 0.027 0.000 1.023 106 K CB -0.058 32.460 32.500 0.031 0.000 0.971 106 K HN 0.834 nan 8.250 nan 0.000 0.577 107 D N 1.473 121.913 120.400 0.067 0.000 2.412 107 D HA -0.006 4.634 4.640 -0.001 0.000 0.257 107 D C 1.288 177.601 176.300 0.021 0.000 1.217 107 D CA 0.347 54.393 54.000 0.076 0.000 0.897 107 D CB 0.874 41.737 40.800 0.105 0.000 1.132 107 D HN -0.065 nan 8.370 nan 0.000 0.493 108 Q N 2.599 122.416 119.800 0.028 0.000 2.172 108 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 108 Q C 0.930 176.931 176.000 0.002 0.000 0.964 108 Q CA 0.954 56.763 55.803 0.010 0.000 0.855 108 Q CB 0.100 28.849 28.738 0.018 0.000 0.918 108 Q HN 0.651 nan 8.270 nan 0.000 0.444 109 D N 0.518 120.927 120.400 0.014 0.000 2.097 109 D HA -0.108 4.531 4.640 -0.001 0.000 0.195 109 D C 2.022 178.307 176.300 -0.025 0.000 0.989 109 D CA 0.833 54.839 54.000 0.010 0.000 0.827 109 D CB -0.187 40.643 40.800 0.050 0.000 0.966 109 D HN 0.234 nan 8.370 nan 0.000 0.456 110 I N 0.442 120.979 120.570 -0.056 0.000 2.179 110 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 110 I C 2.389 178.458 176.117 -0.080 0.000 1.088 110 I CA 0.672 61.911 61.300 -0.100 0.000 1.357 110 I CB -0.124 37.765 38.000 -0.186 0.000 1.051 110 I HN -0.033 nan 8.210 nan 0.000 0.409 111 L N 0.395 121.576 121.223 -0.070 0.000 2.046 111 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 111 L C 2.816 179.650 176.870 -0.061 0.000 1.077 111 L CA 1.362 56.157 54.840 -0.074 0.000 0.747 111 L CB -0.728 41.288 42.059 -0.072 0.000 0.896 111 L HN 0.237 nan 8.230 nan 0.000 0.432 112 A N -0.080 122.713 122.820 -0.045 0.000 1.933 112 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 112 A C 2.505 180.070 177.584 -0.032 0.000 1.175 112 A CA 1.683 53.697 52.037 -0.037 0.000 0.628 112 A CB -0.635 18.351 19.000 -0.024 0.000 0.814 112 A HN 0.403 nan 8.150 nan 0.000 0.444 113 A N -0.240 122.560 122.820 -0.033 0.000 1.929 113 A HA 0.011 4.331 4.320 -0.001 0.000 0.216 113 A C 2.083 179.684 177.584 0.029 0.000 1.176 113 A CA 1.342 53.364 52.037 -0.024 0.000 0.628 113 A CB -0.510 18.458 19.000 -0.054 0.000 0.816 113 A HN 0.485 nan 8.150 nan 0.000 0.444 114 I N -0.261 120.321 120.570 0.019 0.000 2.252 114 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 114 I C 2.941 179.155 176.117 0.163 0.000 1.102 114 I CA 1.003 62.353 61.300 0.084 0.000 1.385 114 I CB -0.291 37.713 38.000 0.007 0.000 1.064 114 I HN 0.335 nan 8.210 nan 0.000 0.414 115 A N 1.489 124.322 122.820 0.023 0.000 1.972 115 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 115 A C 2.133 179.679 177.584 -0.063 0.000 1.169 115 A CA 1.963 53.975 52.037 -0.041 0.000 0.635 115 A CB -0.495 18.448 19.000 -0.094 0.000 0.810 115 A HN 0.585 nan 8.150 nan 0.000 0.446 116 K N -0.161 120.221 120.400 -0.030 0.000 2.397 116 K HA 0.058 4.378 4.320 -0.001 0.000 0.202 116 K C 1.295 177.878 176.600 -0.028 0.000 1.022 116 K CA 0.365 56.613 56.287 -0.064 0.000 1.141 116 K CB -0.309 32.156 32.500 -0.058 0.000 0.857 116 K HN 0.739 nan 8.250 nan 0.000 0.514 117 H N 0.235 119.307 119.070 0.002 0.000 2.456 117 H HA -0.032 4.524 4.556 -0.000 0.000 0.296 117 H C 0.548 175.960 175.328 0.139 0.000 1.079 117 H CA 1.560 57.663 56.048 0.091 0.000 1.322 117 H CB -0.165 29.646 29.762 0.081 0.000 1.388 117 H HN 0.132 nan 8.280 nan 0.000 0.538 118 T N 1.349 115.595 114.554 -0.513 0.000 2.894 118 T HA -0.010 4.340 4.350 -0.001 0.000 0.258 118 T C 2.229 176.899 174.700 -0.050 0.000 1.043 118 T CA 1.593 63.496 62.100 -0.329 0.000 1.141 118 T CB -0.171 68.406 68.868 -0.485 0.000 0.873 118 T HN 0.461 nan 8.240 nan 0.000 0.449 119 V N -1.542 118.334 119.914 -0.063 0.000 3.621 119 V HA 0.622 4.742 4.120 -0.001 0.000 0.263 119 V C 1.241 177.337 176.094 0.003 0.000 1.272 119 V CA 0.190 62.489 62.300 -0.002 0.000 1.080 119 V CB -1.022 30.774 31.823 -0.045 0.000 0.816 119 V HN 0.598 nan 8.190 nan 0.000 0.451 120 G N 1.352 110.103 108.800 -0.082 0.000 2.698 120 G HA2 0.016 3.976 3.960 -0.001 0.000 0.233 120 G HA3 0.016 3.976 3.960 -0.001 0.000 0.233 120 G C -0.129 174.681 174.900 -0.150 0.000 1.352 120 G CA 0.504 45.422 45.100 -0.304 0.000 0.879 120 G HN 1.991 nan 8.290 nan 0.000 0.567 121 S N -2.404 113.211 115.700 -0.141 0.000 2.705 121 S HA 0.869 5.339 4.470 -0.001 0.000 0.280 121 S C 1.096 175.727 174.600 0.051 0.000 1.174 121 S CA 0.457 58.636 58.200 -0.034 0.000 0.823 121 S CB 1.293 64.478 63.200 -0.026 0.000 1.162 121 S HN 2.439 nan 8.310 nan 0.000 0.487 122 A N -0.108 122.747 122.820 0.058 0.000 2.066 122 A HA 0.236 4.556 4.320 -0.001 0.000 0.218 122 A C 0.993 178.624 177.584 0.078 0.000 1.157 122 A CA 0.868 52.949 52.037 0.073 0.000 0.670 122 A CB -0.471 18.529 19.000 -0.001 0.000 0.804 122 A HN 0.720 nan 8.150 nan 0.000 0.453 126 T N 1.322 115.787 114.554 -0.149 0.000 2.720 126 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 126 T C 1.770 176.184 174.700 -0.476 0.000 1.037 126 T CA 1.978 63.914 62.100 -0.274 0.000 1.144 126 T CB -0.585 68.165 68.868 -0.198 0.000 0.864 126 T HN 0.590 nan 8.240 nan 0.000 0.444 127 L N 1.601 122.458 121.223 -0.610 0.000 2.046 127 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 127 L C 1.827 178.531 176.870 -0.277 0.000 1.077 127 L CA 1.814 56.308 54.840 -0.577 0.000 0.747 127 L CB -0.813 41.038 42.059 -0.347 0.000 0.896 127 L HN 0.075 nan 8.230 nan 0.000 0.432 128 D N -0.100 120.180 120.400 -0.199 0.000 2.104 128 D HA -0.210 4.429 4.640 -0.001 0.000 0.194 128 D C 2.152 178.372 176.300 -0.133 0.000 0.994 128 D CA 1.546 55.466 54.000 -0.135 0.000 0.830 128 D CB -0.055 40.665 40.800 -0.134 0.000 0.959 128 D HN 0.414 nan 8.370 nan 0.000 0.452 129 K N 0.099 120.383 120.400 -0.192 0.000 2.057 129 K HA 0.004 4.324 4.320 -0.001 0.000 0.206 129 K C 2.369 178.907 176.600 -0.104 0.000 1.050 129 K CA 0.443 56.618 56.287 -0.187 0.000 0.935 129 K CB 0.009 32.348 32.500 -0.268 0.000 0.715 129 K HN 0.152 nan 8.250 nan 0.000 0.439 130 I N 0.834 121.314 120.570 -0.151 0.000 2.163 130 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 130 I C 2.198 178.275 176.117 -0.067 0.000 1.085 130 I CA 1.200 62.440 61.300 -0.100 0.000 1.347 130 I CB -0.269 37.647 38.000 -0.140 0.000 1.044 130 I HN -0.059 nan 8.210 nan 0.000 0.408 131 V N -0.059 119.807 119.914 -0.079 0.000 2.358 131 V HA -0.312 3.808 4.120 -0.001 0.000 0.246 131 V C 2.261 178.332 176.094 -0.038 0.000 1.047 131 V CA 1.831 64.077 62.300 -0.090 0.000 1.035 131 V CB -0.842 30.931 31.823 -0.083 0.000 0.658 131 V HN 0.399 nan 8.190 nan 0.000 0.452 132 Y N 0.655 120.895 120.300 -0.100 0.000 2.181 132 Y HA -0.223 4.327 4.550 -0.001 0.000 0.288 132 Y C 2.330 178.200 175.900 -0.049 0.000 1.146 132 Y CA 1.983 60.039 58.100 -0.073 0.000 1.164 132 Y CB -0.138 38.245 38.460 -0.129 0.000 0.982 132 Y HN 0.052 nan 8.280 nan 0.000 0.515 133 V N -0.083 119.855 119.914 0.040 0.000 2.407 133 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 133 V C 2.633 178.754 176.094 0.045 0.000 1.041 133 V CA 1.451 63.768 62.300 0.028 0.000 1.040 133 V CB -1.382 30.474 31.823 0.055 0.000 0.671 133 V HN 0.517 nan 8.190 nan 0.000 0.455 134 A N 0.224 123.044 122.820 0.000 0.000 1.940 134 A HA -0.333 3.987 4.320 -0.001 0.000 0.219 134 A C 2.022 179.585 177.584 -0.035 0.000 1.176 134 A CA 2.290 54.314 52.037 -0.022 0.000 0.631 134 A CB -0.759 18.198 19.000 -0.072 0.000 0.814 134 A HN 0.574 nan 8.150 nan 0.000 0.446 135 D N -2.161 118.195 120.400 -0.074 0.000 2.149 135 D HA -0.193 4.446 4.640 -0.001 0.000 0.198 135 D C 1.566 177.980 176.300 0.189 0.000 0.990 135 D CA 1.450 55.453 54.000 0.005 0.000 0.839 135 D CB -0.223 40.566 40.800 -0.017 0.000 0.948 135 D HN 0.532 nan 8.370 nan 0.000 0.460 136 Y N 0.152 120.452 120.300 0.000 0.000 2.448 136 Y HA 0.169 4.719 4.550 -0.001 0.000 0.289 136 Y C 1.827 177.855 175.900 0.213 0.000 1.114 136 Y CA 0.759 58.908 58.100 0.082 0.000 1.235 136 Y CB 0.132 38.584 38.460 -0.013 0.000 1.045 136 Y HN 0.149 nan 8.280 nan 0.000 0.554 137 I N -1.392 119.264 120.570 0.144 0.000 4.082 137 I HA 0.254 4.423 4.170 -0.001 0.000 0.337 137 I C 0.098 176.225 176.117 0.016 0.000 1.352 137 I CA -0.392 60.932 61.300 0.040 0.000 1.097 137 I CB -0.431 37.609 38.000 0.066 0.000 1.048 137 I HN -0.034 nan 8.210 nan 0.000 0.393 138 E N 1.944 122.165 120.200 0.035 0.000 2.467 138 E HA -0.189 4.161 4.350 -0.001 0.000 0.264 138 E C 1.004 177.587 176.600 -0.029 0.000 1.020 138 E CA 0.799 57.206 56.400 0.011 0.000 0.945 138 E CB 0.083 29.760 29.700 -0.038 0.000 0.942 138 E HN 0.619 nan 8.360 nan 0.000 0.449 139 H N 1.720 120.778 119.070 -0.020 0.000 2.489 139 H HA -0.027 4.528 4.556 -0.000 0.000 0.293 139 H C 0.710 176.026 175.328 -0.020 0.000 1.066 139 H CA 1.454 57.483 56.048 -0.032 0.000 1.305 139 H CB -0.015 29.727 29.762 -0.033 0.000 1.386 139 H HN 0.473 nan 8.280 nan 0.000 0.551 140 N N 0.884 119.213 118.700 -0.618 0.000 2.459 140 N HA -0.053 4.686 4.740 -0.001 0.000 0.181 140 N C 0.140 175.582 175.510 -0.112 0.000 1.046 140 N CA 0.311 53.163 53.050 -0.331 0.000 0.904 140 N CB 0.100 38.410 38.487 -0.295 0.000 0.964 140 N HN 0.292 nan 8.380 nan 0.000 0.444 141 R N 1.825 122.285 120.500 -0.067 0.000 2.537 141 R HA 0.065 4.405 4.340 -0.001 0.000 0.280 141 R C -0.368 175.877 176.300 -0.092 0.000 1.058 141 R CA 0.270 56.375 56.100 0.008 0.000 1.057 141 R CB 0.199 30.553 30.300 0.090 0.000 0.973 141 R HN 0.048 nan 8.270 nan 0.000 0.438 142 D N 3.473 123.856 120.400 -0.029 0.000 2.328 142 D HA 0.231 4.871 4.640 -0.001 0.000 0.243 142 D C -1.429 174.871 176.300 0.000 0.000 1.324 142 D CA -0.450 53.490 54.000 -0.099 0.000 0.966 142 D CB -0.024 40.752 40.800 -0.039 0.000 1.324 142 D HN 0.325 nan 8.370 nan 0.000 0.549 143 F N 0.111 119.998 119.950 -0.105 0.000 2.662 143 F HA 0.804 5.331 4.527 -0.001 0.000 0.312 143 F C -2.881 172.875 175.800 -0.074 0.000 1.113 143 F CA -2.401 55.538 58.000 -0.102 0.000 0.951 143 F CB 0.188 39.089 39.000 -0.164 0.000 1.344 143 F HN -0.150 nan 8.300 nan 0.000 0.462 144 P HA 0.314 nan 4.420 nan 0.000 0.268 144 P C 0.594 177.969 177.300 0.124 0.000 1.204 144 P CA 1.313 64.475 63.100 0.103 0.000 0.768 144 P CB 0.864 32.648 31.700 0.140 0.000 0.842 145 G N 1.804 110.619 108.800 0.026 0.000 2.168 145 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.263 145 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.263 145 G C 0.983 175.858 174.900 -0.042 0.000 0.977 145 G CA 0.190 45.342 45.100 0.087 0.000 0.659 145 G HN 0.518 nan 8.290 nan 0.000 0.533 146 V N 0.204 119.839 119.914 -0.465 0.000 2.469 146 V HA -0.105 4.015 4.120 -0.001 0.000 0.251 146 V C 2.592 178.491 176.094 -0.325 0.000 1.064 146 V CA 2.911 64.770 62.300 -0.736 0.000 1.066 146 V CB -0.063 30.956 31.823 -1.339 0.000 0.667 146 V HN 0.483 nan 8.190 nan 0.000 0.461 147 E N -0.232 119.828 120.200 -0.232 0.000 2.204 147 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 147 E C 2.129 178.650 176.600 -0.131 0.000 0.989 147 E CA 1.049 57.358 56.400 -0.151 0.000 0.824 147 E CB -0.093 29.538 29.700 -0.116 0.000 0.756 147 E HN 0.662 nan 8.360 nan 0.000 0.477 148 E N 0.890 121.004 120.200 -0.143 0.000 2.072 148 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 148 E C 1.932 178.324 176.600 -0.347 0.000 0.985 148 E CA 1.259 57.510 56.400 -0.248 0.000 0.801 148 E CB -0.394 29.120 29.700 -0.310 0.000 0.750 148 E HN 0.243 nan 8.360 nan 0.000 0.452 149 A N 0.856 123.539 122.820 -0.227 0.000 1.877 149 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 149 A C 2.094 179.671 177.584 -0.012 0.000 1.186 149 A CA 1.780 53.802 52.037 -0.026 0.000 0.620 149 A CB -0.459 18.742 19.000 0.336 0.000 0.822 149 A HN 0.106 nan 8.150 nan 0.000 0.443 150 R N -0.526 119.948 120.500 -0.043 0.000 2.083 150 R HA -0.132 4.208 4.340 -0.001 0.000 0.237 150 R C 2.163 178.444 176.300 -0.031 0.000 1.137 150 R CA 1.494 57.575 56.100 -0.031 0.000 0.951 150 R CB -0.293 29.971 30.300 -0.060 0.000 0.851 150 R HN 0.497 nan 8.270 nan 0.000 0.434 151 E N 0.809 120.971 120.200 -0.063 0.000 2.077 151 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 151 E C 2.155 178.733 176.600 -0.036 0.000 0.989 151 E CA 1.022 57.391 56.400 -0.052 0.000 0.800 151 E CB -0.207 29.452 29.700 -0.068 0.000 0.746 151 E HN 0.353 nan 8.360 nan 0.000 0.452 152 L N 0.484 121.668 121.223 -0.064 0.000 2.046 152 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 152 L C 2.451 179.341 176.870 0.033 0.000 1.077 152 L CA 1.129 55.950 54.840 -0.032 0.000 0.747 152 L CB -0.501 41.510 42.059 -0.079 0.000 0.896 152 L HN 0.061 nan 8.230 nan 0.000 0.432 153 A N -0.285 122.565 122.820 0.051 0.000 2.125 153 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 153 A C 2.176 179.866 177.584 0.176 0.000 1.156 153 A CA 1.340 53.448 52.037 0.118 0.000 0.671 153 A CB -0.302 18.762 19.000 0.107 0.000 0.794 153 A HN 0.348 nan 8.150 nan 0.000 0.459 154 K N -1.134 119.319 120.400 0.089 0.000 2.459 154 K HA 0.178 4.498 4.320 -0.001 0.000 0.193 154 K C 1.089 177.732 176.600 0.072 0.000 1.030 154 K CA 0.619 56.936 56.287 0.050 0.000 1.026 154 K CB 0.277 32.779 32.500 0.004 0.000 0.809 154 K HN 0.326 nan 8.250 nan 0.000 0.504 155 V N -0.210 119.777 119.914 0.123 0.000 3.137 155 V HA 0.054 4.174 4.120 -0.001 0.000 0.236 155 V C -0.523 175.674 176.094 0.172 0.000 1.260 155 V CA 0.396 62.763 62.300 0.111 0.000 1.244 155 V CB 0.978 32.833 31.823 0.054 0.000 1.016 155 V HN 0.173 nan 8.190 nan 0.000 0.477 156 D N -0.512 119.975 120.400 0.146 0.000 2.738 156 D HA 0.152 4.791 4.640 -0.001 0.000 0.218 156 D C 0.181 176.424 176.300 -0.095 0.000 1.345 156 D CA -0.395 53.630 54.000 0.042 0.000 0.943 156 D CB 2.146 42.957 40.800 0.018 0.000 1.514 156 D HN 0.013 nan 8.370 nan 0.000 0.585 157 L N 4.737 125.727 121.223 -0.388 0.000 2.141 157 L HA -0.000 4.339 4.340 -0.001 0.000 0.209 157 L C 1.520 178.188 176.870 -0.337 0.000 1.094 157 L CA 1.681 56.234 54.840 -0.479 0.000 0.763 157 L CB -0.432 41.080 42.059 -0.912 0.000 0.908 157 L HN 0.393 nan 8.230 nan 0.000 0.437 158 N N -0.190 118.275 118.700 -0.393 0.000 2.216 158 N HA -0.148 4.591 4.740 -0.001 0.000 0.183 158 N C 1.733 177.069 175.510 -0.291 0.000 1.017 158 N CA 1.138 53.881 53.050 -0.513 0.000 0.861 158 N CB -0.084 37.697 38.487 -1.176 0.000 0.986 158 N HN 0.436 nan 8.380 nan 0.000 0.428 159 K N 0.969 121.280 120.400 -0.150 0.000 2.057 159 K HA 0.002 4.321 4.320 -0.001 0.000 0.207 159 K C 2.091 178.730 176.600 0.065 0.000 1.049 159 K CA 1.164 57.469 56.287 0.030 0.000 0.931 159 K CB -0.112 32.420 32.500 0.053 0.000 0.714 159 K HN 0.096 nan 8.250 nan 0.000 0.440 160 A N 1.142 123.972 122.820 0.017 0.000 1.908 160 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 160 A C 2.394 180.033 177.584 0.092 0.000 1.181 160 A CA 1.515 53.597 52.037 0.075 0.000 0.627 160 A CB -0.753 18.272 19.000 0.041 0.000 0.818 160 A HN 0.074 nan 8.150 nan 0.000 0.445 161 V N -0.157 119.748 119.914 -0.016 0.000 2.287 161 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 161 V C 3.081 179.186 176.094 0.018 0.000 1.053 161 V CA 2.113 64.380 62.300 -0.055 0.000 1.027 161 V CB -1.269 30.279 31.823 -0.458 0.000 0.646 161 V HN 0.641 nan 8.190 nan 0.000 0.447 162 A N -1.063 121.798 122.820 0.070 0.000 1.883 162 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 162 A C 2.169 179.837 177.584 0.139 0.000 1.186 162 A CA 2.254 54.379 52.037 0.147 0.000 0.624 162 A CB -0.848 18.275 19.000 0.205 0.000 0.822 162 A HN 0.643 nan 8.150 nan 0.000 0.444 163 Y N 0.508 120.844 120.300 0.059 0.000 2.145 163 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 163 Y C 2.415 178.336 175.900 0.036 0.000 1.145 163 Y CA 2.342 60.488 58.100 0.076 0.000 1.148 163 Y CB -0.325 38.193 38.460 0.097 0.000 0.981 163 Y HN 0.545 nan 8.280 nan 0.000 0.507 164 E N -0.951 119.240 120.200 -0.015 0.000 2.051 164 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 164 E C 1.875 178.296 176.600 -0.298 0.000 0.991 164 E CA 2.077 58.212 56.400 -0.443 0.000 0.799 164 E CB -0.177 29.136 29.700 -0.645 0.000 0.748 164 E HN 0.509 nan 8.360 nan 0.000 0.449 165 T N 0.587 115.129 114.554 -0.019 0.000 2.821 165 T HA -0.056 4.293 4.350 -0.001 0.000 0.267 165 T C 1.898 176.696 174.700 0.163 0.000 1.046 165 T CA 1.131 63.299 62.100 0.114 0.000 1.139 165 T CB -0.262 68.724 68.868 0.197 0.000 0.871 165 T HN 0.338 nan 8.240 nan 0.000 0.454 166 A N 2.089 125.007 122.820 0.165 0.000 1.933 166 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 166 A C 2.418 180.024 177.584 0.037 0.000 1.175 166 A CA 0.985 53.169 52.037 0.244 0.000 0.628 166 A CB -0.366 18.745 19.000 0.185 0.000 0.814 166 A HN 0.187 nan 8.150 nan 0.000 0.444 167 R N -0.423 119.996 120.500 -0.135 0.000 2.083 167 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 167 R C 2.206 178.498 176.300 -0.013 0.000 1.137 167 R CA 2.032 58.059 56.100 -0.122 0.000 0.951 167 R CB -1.561 28.628 30.300 -0.185 0.000 0.851 167 R HN 0.565 nan 8.270 nan 0.000 0.434 168 T N 1.126 115.652 114.554 -0.048 0.000 2.777 168 T HA -0.053 4.296 4.350 -0.001 0.000 0.266 168 T C 2.073 176.818 174.700 0.075 0.000 1.040 168 T CA 1.190 63.298 62.100 0.014 0.000 1.141 168 T CB -0.155 68.680 68.868 -0.055 0.000 0.868 168 T HN -0.020 nan 8.240 nan 0.000 0.444 169 V N 1.648 121.573 119.914 0.017 0.000 2.358 169 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 169 V C 2.866 178.941 176.094 -0.031 0.000 1.047 169 V CA 1.679 63.946 62.300 -0.055 0.000 1.035 169 V CB -1.113 30.564 31.823 -0.243 0.000 0.658 169 V HN 0.517 nan 8.190 nan 0.000 0.452 170 A N -0.593 122.230 122.820 0.005 0.000 1.930 170 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 170 A C 2.097 179.719 177.584 0.064 0.000 1.175 170 A CA 1.794 53.845 52.037 0.023 0.000 0.627 170 A CB -0.680 18.345 19.000 0.042 0.000 0.815 170 A HN 0.508 nan 8.150 nan 0.000 0.443 171 F N 0.720 120.647 119.950 -0.039 0.000 2.069 171 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 171 F C 1.923 177.703 175.800 -0.035 0.000 1.113 171 F CA 1.924 59.904 58.000 -0.034 0.000 1.214 171 F CB -0.328 38.646 39.000 -0.043 0.000 0.978 171 F HN 0.147 nan 8.300 nan 0.000 0.474 172 L N -0.230 120.982 121.223 -0.019 0.000 2.056 172 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 172 L C 2.796 179.588 176.870 -0.130 0.000 1.078 172 L CA 1.193 55.969 54.840 -0.107 0.000 0.749 172 L CB -1.234 40.835 42.059 0.017 0.000 0.901 172 L HN 0.240 nan 8.230 nan 0.000 0.433 173 A N 0.141 122.911 122.820 -0.084 0.000 1.933 173 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 173 A C 2.499 180.026 177.584 -0.095 0.000 1.175 173 A CA 1.852 53.842 52.037 -0.079 0.000 0.628 173 A CB -0.735 18.225 19.000 -0.066 0.000 0.814 173 A HN 0.519 nan 8.150 nan 0.000 0.444 174 S N 0.323 115.956 115.700 -0.111 0.000 2.469 174 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 174 S C 1.320 175.831 174.600 -0.148 0.000 0.998 174 S CA 1.363 59.497 58.200 -0.110 0.000 0.957 174 S CB -0.255 62.886 63.200 -0.099 0.000 0.764 174 S HN 0.738 nan 8.310 nan 0.000 0.514 175 K N -0.106 120.172 120.400 -0.204 0.000 2.676 175 K HA 0.628 4.948 4.320 -0.001 0.000 0.205 175 K C 0.402 176.917 176.600 -0.141 0.000 1.084 175 K CA 0.114 56.291 56.287 -0.183 0.000 1.057 175 K CB 0.040 32.385 32.500 -0.258 0.000 0.791 175 K HN 0.557 nan 8.250 nan 0.000 0.484 176 A N 1.143 123.894 122.820 -0.114 0.000 2.791 176 A HA -0.165 4.155 4.320 -0.001 0.000 0.292 176 A C -0.353 177.182 177.584 -0.082 0.000 1.487 176 A CA 1.002 52.988 52.037 -0.084 0.000 0.760 176 A CB -1.485 17.473 19.000 -0.071 0.000 1.031 176 A HN 0.595 nan 8.150 nan 0.000 0.503 177 Q N -0.601 119.146 119.800 -0.088 0.000 2.227 177 Q HA 0.549 4.888 4.340 -0.001 0.000 0.245 177 Q C -2.270 173.725 176.000 -0.009 0.000 0.926 177 Q CA -1.986 53.782 55.803 -0.058 0.000 0.895 177 Q CB 0.202 28.904 28.738 -0.062 0.000 1.230 177 Q HN 0.465 nan 8.270 nan 0.000 0.450 178 P HA 0.148 nan 4.420 nan 0.000 0.267 178 P C -0.505 176.943 177.300 0.248 0.000 1.200 178 P CA 0.308 63.467 63.100 0.097 0.000 0.772 178 P CB 0.447 32.139 31.700 -0.012 0.000 0.855 179 I N 2.469 123.202 120.570 0.272 0.000 2.410 179 I HA 0.205 4.375 4.170 -0.001 0.000 0.286 179 I C -0.136 176.149 176.117 0.281 0.000 1.009 179 I CA -1.111 60.320 61.300 0.219 0.000 1.111 179 I CB 1.026 39.074 38.000 0.080 0.000 1.262 179 I HN 0.286 nan 8.210 nan 0.000 0.443 180 Y N 9.397 129.671 120.300 -0.043 0.000 2.526 180 Y HA 0.111 4.660 4.550 -0.000 0.000 0.330 180 Y C -1.645 174.158 175.900 -0.162 0.000 1.156 180 Y CA -1.268 56.607 58.100 -0.375 0.000 1.419 180 Y CB 0.864 38.931 38.460 -0.655 0.000 1.250 180 Y HN 0.455 nan 8.280 nan 0.000 0.540 181 P HA -0.236 nan 4.420 nan 0.000 0.216 181 P C 1.241 178.400 177.300 -0.235 0.000 1.150 181 P CA 1.730 64.643 63.100 -0.312 0.000 0.843 181 P CB 0.311 31.827 31.700 -0.306 0.000 0.787 182 K N -0.865 119.364 120.400 -0.285 0.000 2.152 182 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 182 K C 1.914 178.523 176.600 0.015 0.000 1.048 182 K CA 1.456 57.710 56.287 -0.056 0.000 0.933 182 K CB -1.189 31.351 32.500 0.066 0.000 0.721 182 K HN 0.213 nan 8.250 nan 0.000 0.447 183 T N 1.838 116.420 114.554 0.046 0.000 2.788 183 T HA -0.075 4.274 4.350 -0.001 0.000 0.268 183 T C 1.812 176.557 174.700 0.076 0.000 1.044 183 T CA 0.784 62.923 62.100 0.065 0.000 1.139 183 T CB 0.031 68.940 68.868 0.070 0.000 0.867 183 T HN 0.051 nan 8.240 nan 0.000 0.454 184 I N 1.280 121.873 120.570 0.039 0.000 2.617 184 I HA -0.030 4.139 4.170 -0.001 0.000 0.256 184 I C 2.526 178.714 176.117 0.117 0.000 1.167 184 I CA 0.982 62.324 61.300 0.071 0.000 1.469 184 I CB -1.048 36.954 38.000 0.003 0.000 1.098 184 I HN 0.444 nan 8.210 nan 0.000 0.436 185 E N 1.158 121.391 120.200 0.055 0.000 2.038 185 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 185 E C 1.981 178.632 176.600 0.085 0.000 1.000 185 E CA 2.355 58.783 56.400 0.046 0.000 0.803 185 E CB 0.061 29.766 29.700 0.008 0.000 0.750 185 E HN 0.354 nan 8.360 nan 0.000 0.448 186 T N 0.142 114.755 114.554 0.099 0.000 2.684 186 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 186 T C 1.498 176.336 174.700 0.230 0.000 1.036 186 T CA 1.557 63.748 62.100 0.150 0.000 1.148 186 T CB -0.741 68.138 68.868 0.020 0.000 0.863 186 T HN 0.375 nan 8.240 nan 0.000 0.436 187 Y N 2.831 123.178 120.300 0.079 0.000 2.053 187 Y HA -0.272 4.277 4.550 -0.001 0.000 0.277 187 Y C 2.312 178.258 175.900 0.077 0.000 1.159 187 Y CA 1.725 59.874 58.100 0.081 0.000 1.125 187 Y CB -0.521 37.965 38.460 0.044 0.000 0.969 187 Y HN 0.096 nan 8.280 nan 0.000 0.492 188 N N 0.276 119.051 118.700 0.125 0.000 2.244 188 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 188 N C 1.840 177.293 175.510 -0.095 0.000 1.016 188 N CA 1.236 54.283 53.050 -0.006 0.000 0.866 188 N CB -0.583 37.956 38.487 0.087 0.000 0.980 188 N HN 0.568 nan 8.380 nan 0.000 0.430 189 A N -0.591 122.187 122.820 -0.070 0.000 1.968 189 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 189 A C 1.434 178.782 177.584 -0.393 0.000 1.169 189 A CA 0.970 52.869 52.037 -0.229 0.000 0.638 189 A CB -0.386 18.473 19.000 -0.235 0.000 0.812 189 A HN 0.306 nan 8.150 nan 0.000 0.446 190 Y N -0.346 119.945 120.300 -0.015 0.000 2.498 190 Y HA 0.148 4.698 4.550 -0.001 0.000 0.259 190 Y C 2.076 178.018 175.900 0.069 0.000 1.086 190 Y CA 0.149 58.320 58.100 0.119 0.000 1.287 190 Y CB -0.133 38.354 38.460 0.046 0.000 1.146 190 Y HN 0.385 nan 8.280 nan 0.000 0.523 191 I N -1.294 119.237 120.570 -0.063 0.000 2.423 191 I HA -0.129 4.041 4.170 -0.001 0.000 0.254 191 I C -1.075 174.994 176.117 -0.079 0.000 1.151 191 I CA 0.821 62.037 61.300 -0.140 0.000 1.421 191 I CB -1.672 36.081 38.000 -0.412 0.000 1.079 191 I HN -0.012 nan 8.210 nan 0.000 0.431 192 P HA -0.132 nan 4.420 nan 0.000 0.222 192 P C 1.175 178.353 177.300 -0.204 0.000 1.147 192 P CA 1.396 64.371 63.100 -0.207 0.000 0.790 192 P CB -0.239 31.267 31.700 -0.323 0.000 0.780 193 Y N -1.003 119.279 120.300 -0.030 0.000 2.497 193 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 193 Y C 1.245 177.157 175.900 0.020 0.000 1.137 193 Y CA 0.332 58.436 58.100 0.006 0.000 1.285 193 Y CB -0.787 37.701 38.460 0.046 0.000 0.991 193 Y HN -0.078 nan 8.280 nan 0.000 0.556 194 L N 0.480 121.790 121.223 0.146 0.000 2.312 194 L HA 0.619 4.959 4.340 -0.001 0.000 0.281 194 L C 0.192 177.099 176.870 0.061 0.000 1.070 194 L CA 0.214 55.120 54.840 0.111 0.000 0.805 194 L CB 0.900 43.027 42.059 0.112 0.000 1.174 194 L HN 0.221 nan 8.230 nan 0.000 0.434 195 D N 0.000 120.436 120.400 0.060 0.000 6.856 195 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 195 D CA 0.000 nan 54.000 nan 0.000 0.868 195 D CB 0.000 nan 40.800 nan 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683